REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fuf_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.123 176.094 0.049 0.000 1.182 4 V CA 0.000 62.323 62.300 0.038 0.000 1.235 4 V CB 0.000 31.846 31.823 0.039 0.000 1.184 5 D N 3.358 123.781 120.400 0.039 0.000 2.347 5 D HA 0.350 4.965 4.640 -0.042 0.000 0.235 5 D C 1.331 177.671 176.300 0.068 0.000 1.149 5 D CA 0.479 54.508 54.000 0.050 0.000 0.850 5 D CB 2.065 42.880 40.800 0.025 0.000 1.061 5 D HN 0.814 nan 8.370 nan 0.000 0.487 6 T N -0.192 114.415 114.554 0.088 0.000 3.129 6 T HA -0.005 4.320 4.350 -0.042 0.000 0.251 6 T C 1.615 176.379 174.700 0.107 0.000 1.117 6 T CA 0.026 62.178 62.100 0.086 0.000 1.034 6 T CB -0.368 68.554 68.868 0.090 0.000 0.968 6 T HN 0.414 nan 8.240 nan 0.000 0.526 7 C N 1.483 120.867 119.300 0.139 0.000 2.697 7 C HA 0.502 4.937 4.460 -0.042 0.000 0.267 7 C C 1.351 176.405 174.990 0.107 0.000 1.278 7 C CA -0.637 58.477 59.018 0.161 0.000 1.708 7 C CB -1.124 26.756 27.740 0.233 0.000 1.860 7 C HN 0.632 nan 8.230 nan 0.000 0.589 8 S N -0.275 115.473 115.700 0.080 0.000 2.568 8 S HA 0.652 5.097 4.470 -0.042 0.000 0.302 8 S C 0.152 174.765 174.600 0.021 0.000 1.082 8 S CA -0.528 57.701 58.200 0.048 0.000 1.009 8 S CB 0.813 64.044 63.200 0.052 0.000 1.069 8 S HN 0.388 nan 8.310 nan 0.000 0.500 9 L N 2.336 123.562 121.223 0.005 0.000 2.693 9 L HA 0.405 4.720 4.340 -0.042 0.000 0.235 9 L C 1.169 178.039 176.870 0.001 0.000 1.127 9 L CA -0.178 54.659 54.840 -0.005 0.000 0.914 9 L CB -0.265 41.782 42.059 -0.019 0.000 1.193 9 L HN 0.718 nan 8.230 nan 0.000 0.502 10 A N 0.065 122.888 122.820 0.005 0.000 2.313 10 A HA 0.416 4.711 4.320 -0.042 0.000 0.261 10 A C 0.549 178.136 177.584 0.006 0.000 1.090 10 A CA -0.173 51.866 52.037 0.003 0.000 0.807 10 A CB 0.334 19.334 19.000 0.001 0.000 1.055 10 A HN 0.173 nan 8.150 nan 0.000 0.492 11 S N 2.533 118.236 115.700 0.006 0.000 2.549 11 S HA 0.295 4.740 4.470 -0.042 0.000 0.286 11 S C -2.031 172.573 174.600 0.007 0.000 1.314 11 S CA -0.447 57.757 58.200 0.007 0.000 1.062 11 S CB -0.069 63.136 63.200 0.007 0.000 0.865 11 S HN 0.643 nan 8.310 nan 0.000 0.498 12 P HA 0.241 nan 4.420 nan 0.000 0.276 12 P C 0.422 177.725 177.300 0.004 0.000 1.261 12 P CA -0.469 62.634 63.100 0.006 0.000 0.800 12 P CB 0.594 32.299 31.700 0.008 0.000 1.066 13 A N 1.458 124.278 122.820 0.000 0.000 2.032 13 A HA -0.192 4.103 4.320 -0.042 0.000 0.221 13 A C 2.102 179.687 177.584 0.001 0.000 1.165 13 A CA 2.331 54.368 52.037 -0.001 0.000 0.645 13 A CB -1.806 17.191 19.000 -0.006 0.000 0.807 13 A HN 0.667 nan 8.150 nan 0.000 0.453 14 S N -1.191 114.510 115.700 0.002 0.000 2.507 14 S HA 0.015 4.460 4.470 -0.042 0.000 0.235 14 S C 1.426 176.029 174.600 0.005 0.000 0.988 14 S CA 1.170 59.372 58.200 0.004 0.000 0.944 14 S CB -0.187 63.016 63.200 0.005 0.000 0.762 14 S HN 0.253 nan 8.310 nan 0.000 0.526 15 V N 0.682 120.599 119.914 0.005 0.000 2.627 15 V HA 0.263 4.358 4.120 -0.042 0.000 0.239 15 V C 1.093 177.190 176.094 0.006 0.000 1.077 15 V CA 0.723 63.027 62.300 0.006 0.000 1.103 15 V CB 0.210 32.037 31.823 0.007 0.000 0.802 15 V HN 0.900 nan 8.190 nan 0.000 0.482 16 C N -0.373 118.930 119.300 0.006 0.000 3.239 16 C HA 0.826 5.261 4.460 -0.042 0.000 0.317 16 C C -0.861 174.133 174.990 0.005 0.000 1.310 16 C CA -1.246 57.776 59.018 0.006 0.000 1.371 16 C CB 1.613 29.357 27.740 0.007 0.000 1.714 16 C HN 0.425 nan 8.230 nan 0.000 0.473 17 R N 0.753 121.257 120.500 0.007 0.000 2.538 17 R HA 0.646 4.961 4.340 -0.042 0.000 0.292 17 R C -0.821 175.486 176.300 0.013 0.000 1.008 17 R CA -0.214 55.891 56.100 0.008 0.000 0.896 17 R CB 2.340 32.644 30.300 0.006 0.000 1.187 17 R HN 0.868 nan 8.270 nan 0.000 0.440 18 T N 3.793 118.355 114.554 0.013 0.000 2.814 18 T HA 0.106 4.431 4.350 -0.042 0.000 0.297 18 T C 0.927 175.649 174.700 0.035 0.000 0.956 18 T CA -0.358 61.755 62.100 0.022 0.000 1.123 18 T CB 0.792 69.666 68.868 0.010 0.000 0.902 18 T HN 0.271 nan 8.240 nan 0.000 0.528 19 K N 1.703 122.137 120.400 0.057 0.000 2.308 19 K HA 0.139 4.433 4.320 -0.042 0.000 0.197 19 K C 0.510 177.201 176.600 0.151 0.000 1.049 19 K CA 0.645 56.978 56.287 0.077 0.000 0.991 19 K CB 0.147 32.685 32.500 0.063 0.000 0.836 19 K HN 0.738 nan 8.250 nan 0.000 0.500 20 H N -1.182 117.912 119.070 0.040 0.000 3.085 20 H HA 0.454 4.986 4.556 -0.039 0.000 0.356 20 H C -2.049 173.330 175.328 0.085 0.000 1.178 20 H CA -0.941 55.150 56.048 0.071 0.000 1.214 20 H CB 1.319 31.119 29.762 0.063 0.000 1.881 20 H HN -0.069 nan 8.280 nan 0.000 0.538 21 L N 4.652 125.646 121.223 -0.381 0.000 2.349 21 L HA 0.401 4.715 4.340 -0.042 0.000 0.278 21 L C -1.544 175.232 176.870 -0.157 0.000 0.996 21 L CA -0.344 54.392 54.840 -0.174 0.000 0.825 21 L CB 1.171 43.136 42.059 -0.156 0.000 1.243 21 L HN 0.796 nan 8.230 nan 0.000 0.412 22 H N 6.419 125.498 119.070 0.016 0.000 2.504 22 H HA 0.397 4.928 4.556 -0.041 0.000 0.322 22 H C -1.776 173.608 175.328 0.093 0.000 1.055 22 H CA -0.631 55.482 56.048 0.108 0.000 1.231 22 H CB 1.665 31.544 29.762 0.196 0.000 1.417 22 H HN 0.662 nan 8.280 nan 0.000 0.472 23 L N 6.515 127.496 121.223 -0.403 0.000 2.325 23 L HA 0.468 4.783 4.340 -0.042 0.000 0.281 23 L C -0.763 175.945 176.870 -0.271 0.000 1.004 23 L CA -0.728 53.995 54.840 -0.195 0.000 0.823 23 L CB 0.982 42.975 42.059 -0.109 0.000 1.236 23 L HN 0.669 nan 8.230 nan 0.000 0.415 24 R N 4.415 124.849 120.500 -0.110 0.000 2.409 24 R HA 0.579 4.894 4.340 -0.042 0.000 0.313 24 R C -1.064 175.224 176.300 -0.020 0.000 0.953 24 R CA -0.431 55.643 56.100 -0.043 0.000 0.849 24 R CB 1.540 31.856 30.300 0.027 0.000 1.171 24 R HN 0.788 nan 8.270 nan 0.000 0.458 25 C N -0.795 118.499 119.300 -0.010 0.000 3.288 25 C HA 0.771 5.206 4.460 -0.042 0.000 0.318 25 C C -0.594 174.386 174.990 -0.017 0.000 1.356 25 C CA -0.956 58.034 59.018 -0.047 0.000 1.359 25 C CB 1.910 29.626 27.740 -0.040 0.000 1.688 25 C HN 0.666 nan 8.230 nan 0.000 0.467 26 S N 0.331 116.004 115.700 -0.044 0.000 2.521 26 S HA 0.760 5.204 4.470 -0.042 0.000 0.295 26 S C -0.943 173.646 174.600 -0.017 0.000 1.098 26 S CA -0.335 57.858 58.200 -0.013 0.000 0.999 26 S CB 1.281 64.469 63.200 -0.021 0.000 1.034 26 S HN 1.067 nan 8.310 nan 0.000 0.483 27 V N 4.370 124.285 119.914 0.001 0.000 2.407 27 V HA 0.457 4.552 4.120 -0.042 0.000 0.278 27 V C -0.292 175.771 176.094 -0.053 0.000 1.037 27 V CA -0.655 61.627 62.300 -0.029 0.000 0.900 27 V CB 1.484 33.235 31.823 -0.120 0.000 0.983 27 V HN 0.856 nan 8.190 nan 0.000 0.459 28 D N 3.372 123.718 120.400 -0.089 0.000 2.454 28 D HA 0.344 4.959 4.640 -0.042 0.000 0.247 28 D C 0.383 176.553 176.300 -0.217 0.000 1.129 28 D CA -0.518 53.422 54.000 -0.099 0.000 0.877 28 D CB 1.104 41.845 40.800 -0.099 0.000 1.082 28 D HN 0.308 nan 8.370 nan 0.000 0.537 29 F N 1.197 121.176 119.950 0.048 0.000 2.365 29 F HA -0.086 4.414 4.527 -0.045 0.000 0.300 29 F C 2.422 178.152 175.800 -0.116 0.000 1.090 29 F CA 0.880 58.897 58.000 0.028 0.000 1.408 29 F CB -0.068 39.035 39.000 0.171 0.000 1.060 29 F HN 0.317 nan 8.300 nan 0.000 0.534 30 T N -0.527 114.060 114.554 0.054 0.000 2.904 30 T HA -0.084 4.241 4.350 -0.042 0.000 0.267 30 T C 1.758 176.387 174.700 -0.118 0.000 1.059 30 T CA 1.038 63.132 62.100 -0.011 0.000 1.137 30 T CB -0.136 68.733 68.868 0.002 0.000 0.879 30 T HN 0.256 nan 8.240 nan 0.000 0.467 31 R N 0.550 120.930 120.500 -0.201 0.000 2.362 31 R HA 0.245 4.560 4.340 -0.042 0.000 0.227 31 R C -0.048 175.969 176.300 -0.472 0.000 0.905 31 R CA -0.272 55.675 56.100 -0.255 0.000 1.067 31 R CB 0.312 30.501 30.300 -0.185 0.000 1.078 31 R HN 0.203 nan 8.270 nan 0.000 0.516 32 R N 1.431 121.444 120.500 -0.811 0.000 3.225 32 R HA -0.153 4.162 4.340 -0.042 0.000 0.245 32 R C -0.673 174.878 176.300 -1.247 0.000 0.928 32 R CA 1.307 56.288 56.100 -1.865 0.000 0.632 32 R CB -2.635 26.562 30.300 -1.838 0.000 1.038 32 R HN 0.357 nan 8.270 nan 0.000 0.461 33 T N -2.526 111.629 114.554 -0.665 0.000 2.893 33 T HA 0.671 4.996 4.350 -0.042 0.000 0.291 33 T C -0.139 174.600 174.700 0.065 0.000 1.028 33 T CA -1.204 60.802 62.100 -0.156 0.000 0.995 33 T CB 2.259 71.043 68.868 -0.139 0.000 1.051 33 T HN 0.103 nan 8.240 nan 0.000 0.470 34 L N 2.209 123.525 121.223 0.156 0.000 2.289 34 L HA 0.629 4.944 4.340 -0.042 0.000 0.285 34 L C 0.257 177.068 176.870 -0.099 0.000 1.049 34 L CA 0.136 55.013 54.840 0.061 0.000 0.804 34 L CB 1.773 43.904 42.059 0.119 0.000 1.195 34 L HN 0.947 nan 8.230 nan 0.000 0.428 35 T N 2.194 116.628 114.554 -0.201 0.000 2.861 35 T HA 0.898 5.223 4.350 -0.042 0.000 0.287 35 T C -0.036 174.401 174.700 -0.439 0.000 1.003 35 T CA -0.412 61.480 62.100 -0.346 0.000 0.977 35 T CB 1.813 70.562 68.868 -0.199 0.000 0.996 35 T HN 0.882 nan 8.240 nan 0.000 0.448 36 G N 1.385 109.759 108.800 -0.709 0.000 2.336 36 G HA2 0.512 4.447 3.960 -0.042 0.000 0.286 36 G HA3 0.512 4.447 3.960 -0.042 0.000 0.286 36 G C -0.996 173.635 174.900 -0.449 0.000 1.269 36 G CA -0.259 44.553 45.100 -0.481 0.000 0.873 36 G HN 0.932 nan 8.290 nan 0.000 0.494 37 T N -2.090 112.411 114.554 -0.088 0.000 2.856 37 T HA 0.819 5.143 4.350 -0.042 0.000 0.283 37 T C -0.199 174.667 174.700 0.277 0.000 1.008 37 T CA 0.239 62.416 62.100 0.128 0.000 0.997 37 T CB 1.876 70.793 68.868 0.082 0.000 0.992 37 T HN 2.028 nan 8.240 nan 0.000 0.454 38 A N 1.987 124.991 122.820 0.307 0.000 2.291 38 A HA 0.799 5.094 4.320 -0.042 0.000 0.311 38 A C 0.212 177.849 177.584 0.089 0.000 1.224 38 A CA -0.920 51.201 52.037 0.140 0.000 0.821 38 A CB 0.360 19.346 19.000 -0.023 0.000 1.172 38 A HN 1.409 nan 8.150 nan 0.000 0.494 39 A N 3.826 126.711 122.820 0.108 0.000 2.294 39 A HA 0.609 4.904 4.320 -0.042 0.000 0.316 39 A C -0.291 177.353 177.584 0.099 0.000 1.359 39 A CA -0.302 51.805 52.037 0.117 0.000 0.956 39 A CB -0.303 18.804 19.000 0.178 0.000 1.155 39 A HN 0.809 nan 8.150 nan 0.000 0.544 40 L N 2.522 123.780 121.223 0.058 0.000 2.276 40 L HA 0.339 4.654 4.340 -0.042 0.000 0.286 40 L C 0.214 177.125 176.870 0.069 0.000 1.061 40 L CA -0.292 54.577 54.840 0.048 0.000 0.807 40 L CB 1.282 43.347 42.059 0.009 0.000 1.177 40 L HN 0.525 nan 8.230 nan 0.000 0.429 41 T N 3.271 117.886 114.554 0.101 0.000 2.727 41 T HA 0.385 4.710 4.350 -0.042 0.000 0.298 41 T C 0.017 174.753 174.700 0.060 0.000 0.942 41 T CA -0.281 61.870 62.100 0.086 0.000 0.997 41 T CB 0.930 69.866 68.868 0.113 0.000 0.917 41 T HN 0.222 nan 8.240 nan 0.000 0.487 42 V N 4.545 124.482 119.914 0.038 0.000 2.448 42 V HA 0.422 4.517 4.120 -0.042 0.000 0.295 42 V C -0.005 176.100 176.094 0.019 0.000 1.025 42 V CA -0.909 61.407 62.300 0.026 0.000 0.859 42 V CB 1.790 33.624 31.823 0.019 0.000 0.988 42 V HN 0.772 nan 8.190 nan 0.000 0.431 43 Q N 2.826 122.636 119.800 0.016 0.000 2.325 43 Q HA 0.450 4.765 4.340 -0.042 0.000 0.262 43 Q C -0.000 176.004 176.000 0.008 0.000 0.968 43 Q CA -0.208 55.600 55.803 0.010 0.000 0.877 43 Q CB 1.610 30.352 28.738 0.007 0.000 1.253 43 Q HN 0.828 nan 8.270 nan 0.000 0.448 44 S N 2.859 118.563 115.700 0.007 0.000 2.572 44 S HA 0.051 4.496 4.470 -0.042 0.000 0.279 44 S C 0.373 174.976 174.600 0.004 0.000 1.341 44 S CA 0.029 58.233 58.200 0.006 0.000 1.043 44 S CB 0.726 63.929 63.200 0.006 0.000 0.887 44 S HN 0.758 nan 8.310 nan 0.000 0.516 45 Q N 1.754 121.557 119.800 0.004 0.000 2.171 45 Q HA 0.376 4.691 4.340 -0.042 0.000 0.218 45 Q C -0.470 175.532 176.000 0.003 0.000 0.822 45 Q CA 0.243 56.048 55.803 0.003 0.000 0.987 45 Q CB 0.649 29.389 28.738 0.003 0.000 1.144 45 Q HN 0.734 nan 8.270 nan 0.000 0.494 46 E N 0.242 120.444 120.200 0.004 0.000 2.393 46 E HA 0.240 4.564 4.350 -0.042 0.000 0.273 46 E C -1.458 175.144 176.600 0.004 0.000 0.918 46 E CA -0.747 55.655 56.400 0.004 0.000 0.773 46 E CB 1.634 31.337 29.700 0.005 0.000 1.275 46 E HN -0.110 nan 8.360 nan 0.000 0.451 47 D N 0.753 121.155 120.400 0.004 0.000 2.414 47 D HA 0.011 4.626 4.640 -0.042 0.000 0.242 47 D C 0.068 176.371 176.300 0.004 0.000 1.129 47 D CA 0.724 54.726 54.000 0.004 0.000 0.885 47 D CB 0.341 41.142 40.800 0.003 0.000 1.198 47 D HN 0.477 nan 8.370 nan 0.000 0.437 48 N N 1.670 120.372 118.700 0.004 0.000 2.727 48 N HA -0.223 4.492 4.740 -0.042 0.000 0.249 48 N C -1.249 174.265 175.510 0.006 0.000 1.048 48 N CA 0.200 53.253 53.050 0.005 0.000 0.714 48 N CB -1.196 37.294 38.487 0.005 0.000 0.959 48 N HN 0.414 nan 8.380 nan 0.000 0.544 49 L N 0.450 121.678 121.223 0.007 0.000 2.360 49 L HA 0.329 4.644 4.340 -0.042 0.000 0.276 49 L C 1.279 178.155 176.870 0.010 0.000 1.121 49 L CA 0.374 55.219 54.840 0.009 0.000 0.845 49 L CB 0.613 42.677 42.059 0.009 0.000 1.143 49 L HN 0.254 nan 8.230 nan 0.000 0.452 50 R N 1.964 122.471 120.500 0.011 0.000 2.394 50 R HA 0.280 4.594 4.340 -0.042 0.000 0.220 50 R C -0.405 175.905 176.300 0.017 0.000 0.887 50 R CA 0.475 56.583 56.100 0.013 0.000 1.034 50 R CB 0.451 30.758 30.300 0.012 0.000 1.179 50 R HN 0.787 nan 8.270 nan 0.000 0.561 51 S N 0.858 116.568 115.700 0.017 0.000 2.556 51 S HA 0.608 5.052 4.470 -0.042 0.000 0.271 51 S C -1.066 173.546 174.600 0.019 0.000 1.135 51 S CA -1.092 57.121 58.200 0.022 0.000 0.858 51 S CB 2.217 65.431 63.200 0.023 0.000 1.114 51 S HN 0.069 nan 8.310 nan 0.000 0.468 52 L N -0.417 120.819 121.223 0.022 0.000 2.350 52 L HA 0.942 5.257 4.340 -0.042 0.000 0.260 52 L C -1.386 175.495 176.870 0.018 0.000 1.015 52 L CA -1.065 53.785 54.840 0.017 0.000 0.821 52 L CB 0.803 42.869 42.059 0.012 0.000 1.370 52 L HN 0.598 nan 8.230 nan 0.000 0.416 53 V N 2.825 122.747 119.914 0.013 0.000 2.459 53 V HA 0.584 4.679 4.120 -0.042 0.000 0.295 53 V C 0.269 176.364 176.094 0.002 0.000 1.029 53 V CA -0.440 61.867 62.300 0.011 0.000 0.874 53 V CB 1.730 33.560 31.823 0.011 0.000 0.985 53 V HN 0.685 nan 8.190 nan 0.000 0.438 54 L N 2.676 123.896 121.223 -0.004 0.000 2.319 54 L HA 0.624 4.938 4.340 -0.042 0.000 0.267 54 L C -0.318 176.540 176.870 -0.021 0.000 1.011 54 L CA -0.832 53.996 54.840 -0.019 0.000 0.818 54 L CB 1.943 43.978 42.059 -0.039 0.000 1.316 54 L HN 0.523 nan 8.230 nan 0.000 0.432 55 D N 1.202 121.585 120.400 -0.027 0.000 2.304 55 D HA 0.379 4.994 4.640 -0.042 0.000 0.250 55 D C -0.164 176.108 176.300 -0.046 0.000 1.107 55 D CA 0.325 54.308 54.000 -0.028 0.000 0.885 55 D CB 1.868 42.656 40.800 -0.019 0.000 1.192 55 D HN 0.644 nan 8.370 nan 0.000 0.436 56 T N -1.104 113.428 114.554 -0.037 0.000 2.841 56 T HA 0.641 4.966 4.350 -0.042 0.000 0.296 56 T C -0.806 173.882 174.700 -0.020 0.000 1.166 56 T CA -1.054 61.020 62.100 -0.043 0.000 1.007 56 T CB 2.738 71.585 68.868 -0.036 0.000 1.253 56 T HN 0.316 nan 8.240 nan 0.000 0.511 57 K N 0.487 120.882 120.400 -0.008 0.000 2.589 57 K HA 0.357 4.652 4.320 -0.042 0.000 0.253 57 K C -1.022 175.594 176.600 0.026 0.000 0.974 57 K CA -0.478 55.816 56.287 0.012 0.000 0.835 57 K CB 0.946 33.462 32.500 0.026 0.000 1.272 57 K HN 0.768 nan 8.250 nan 0.000 0.444 58 D N 2.803 123.220 120.400 0.029 0.000 2.733 58 D HA -0.227 4.388 4.640 -0.042 0.000 0.232 58 D C -0.482 175.847 176.300 0.048 0.000 1.161 58 D CA 1.115 55.137 54.000 0.036 0.000 0.653 58 D CB -0.604 40.219 40.800 0.038 0.000 1.052 58 D HN 0.411 nan 8.370 nan 0.000 0.424 59 L N 0.376 121.627 121.223 0.047 0.000 2.307 59 L HA 0.259 4.573 4.340 -0.042 0.000 0.282 59 L C 0.896 177.814 176.870 0.081 0.000 1.051 59 L CA -0.302 54.583 54.840 0.074 0.000 0.804 59 L CB 1.648 43.731 42.059 0.041 0.000 1.197 59 L HN -0.210 nan 8.230 nan 0.000 0.431 60 T N 4.243 118.856 114.554 0.100 0.000 2.733 60 T HA 0.401 4.726 4.350 -0.042 0.000 0.294 60 T C 0.155 174.917 174.700 0.104 0.000 0.956 60 T CA -0.392 61.759 62.100 0.084 0.000 0.987 60 T CB 0.540 69.442 68.868 0.056 0.000 0.920 60 T HN 0.163 nan 8.240 nan 0.000 0.470 61 I N 3.440 124.065 120.570 0.092 0.000 2.342 61 I HA 0.237 4.382 4.170 -0.042 0.000 0.291 61 I C 1.377 177.536 176.117 0.070 0.000 1.010 61 I CA -0.229 61.101 61.300 0.049 0.000 1.308 61 I CB 1.201 39.161 38.000 -0.066 0.000 1.400 61 I HN 0.791 nan 8.210 nan 0.000 0.488 62 E N 6.355 126.580 120.200 0.040 0.000 2.057 62 E HA -0.001 4.323 4.350 -0.042 0.000 0.190 62 E C 0.169 176.812 176.600 0.072 0.000 0.969 62 E CA 0.804 57.236 56.400 0.054 0.000 0.812 62 E CB 0.711 30.424 29.700 0.020 0.000 0.777 62 E HN 0.722 nan 8.360 nan 0.000 0.455 63 K N -1.474 118.928 120.400 0.004 0.000 2.615 63 K HA 0.443 4.738 4.320 -0.042 0.000 0.291 63 K C -1.542 174.997 176.600 -0.102 0.000 1.017 63 K CA -0.870 55.425 56.287 0.014 0.000 0.882 63 K CB 1.968 34.503 32.500 0.060 0.000 1.522 63 K HN -0.121 nan 8.250 nan 0.000 0.412 64 V N 1.216 121.088 119.914 -0.070 0.000 2.577 64 V HA 0.431 4.525 4.120 -0.042 0.000 0.303 64 V C -1.121 174.980 176.094 0.011 0.000 1.042 64 V CA -0.825 61.431 62.300 -0.074 0.000 0.872 64 V CB 1.723 33.465 31.823 -0.134 0.000 0.998 64 V HN 0.572 nan 8.190 nan 0.000 0.423 65 V N 6.391 126.313 119.914 0.013 0.000 2.487 65 V HA 0.582 4.677 4.120 -0.042 0.000 0.298 65 V C -0.401 175.709 176.094 0.026 0.000 1.028 65 V CA -0.339 61.978 62.300 0.027 0.000 0.860 65 V CB 1.864 33.703 31.823 0.028 0.000 0.991 65 V HN 0.715 nan 8.190 nan 0.000 0.427 66 I N 4.586 125.173 120.570 0.028 0.000 2.498 66 I HA 0.472 4.617 4.170 -0.042 0.000 0.290 66 I C 0.085 176.216 176.117 0.023 0.000 1.032 66 I CA -0.722 60.593 61.300 0.025 0.000 1.073 66 I CB 2.093 40.108 38.000 0.026 0.000 1.251 66 I HN 0.669 nan 8.210 nan 0.000 0.426 67 N N 4.390 123.102 118.700 0.020 0.000 2.708 67 N HA -0.209 4.506 4.740 -0.042 0.000 0.249 67 N C 0.840 176.360 175.510 0.016 0.000 1.097 67 N CA 1.278 54.338 53.050 0.016 0.000 0.710 67 N CB -1.248 37.247 38.487 0.014 0.000 1.032 67 N HN 1.189 nan 8.380 nan 0.000 0.551 68 G N -1.350 107.462 108.800 0.019 0.000 2.147 68 G HA2 -0.312 3.622 3.960 -0.042 0.000 0.244 68 G HA3 -0.312 3.622 3.960 -0.042 0.000 0.244 68 G C -0.344 174.568 174.900 0.021 0.000 1.005 68 G CA 0.483 45.595 45.100 0.019 0.000 0.713 68 G HN 0.481 nan 8.290 nan 0.000 0.515 69 Q N 0.069 119.883 119.800 0.024 0.000 2.375 69 Q HA 0.384 4.699 4.340 -0.042 0.000 0.271 69 Q C 0.046 176.068 176.000 0.037 0.000 1.074 69 Q CA -0.681 55.139 55.803 0.028 0.000 0.808 69 Q CB 1.569 30.322 28.738 0.026 0.000 1.327 69 Q HN 0.639 nan 8.270 nan 0.000 0.441 70 E N 1.053 121.279 120.200 0.043 0.000 2.442 70 E HA 0.224 4.549 4.350 -0.042 0.000 0.262 70 E C 0.122 176.766 176.600 0.073 0.000 1.004 70 E CA -0.030 56.407 56.400 0.062 0.000 0.928 70 E CB 0.716 30.456 29.700 0.068 0.000 0.937 70 E HN 0.391 nan 8.360 nan 0.000 0.446 71 V N -0.529 119.448 119.914 0.105 0.000 3.074 71 V HA 0.486 4.581 4.120 -0.042 0.000 0.314 71 V C -0.681 175.515 176.094 0.171 0.000 1.117 71 V CA -1.410 60.955 62.300 0.108 0.000 1.014 71 V CB 1.801 33.676 31.823 0.086 0.000 1.057 71 V HN 0.426 nan 8.190 nan 0.000 0.438 72 K N 2.571 123.037 120.400 0.111 0.000 2.382 72 K HA 0.578 4.873 4.320 -0.042 0.000 0.275 72 K C -0.708 175.990 176.600 0.162 0.000 1.009 72 K CA 0.396 56.727 56.287 0.072 0.000 0.970 72 K CB 0.315 32.820 32.500 0.007 0.000 0.934 72 K HN 0.941 nan 8.250 nan 0.000 0.479 73 Y N -1.572 118.733 120.300 0.009 0.000 2.677 73 Y HA 0.720 5.246 4.550 -0.041 0.000 0.334 73 Y C -1.643 174.261 175.900 0.007 0.000 1.196 73 Y CA -1.535 56.570 58.100 0.008 0.000 1.059 73 Y CB 1.008 39.474 38.460 0.011 0.000 1.315 73 Y HN 0.563 nan 8.280 nan 0.000 0.455 74 A N 1.931 124.801 122.820 0.084 0.000 2.594 74 A HA 0.734 5.029 4.320 -0.042 0.000 0.295 74 A C -2.220 175.432 177.584 0.115 0.000 1.071 74 A CA -0.965 51.063 52.037 -0.014 0.000 0.685 74 A CB 1.522 20.485 19.000 -0.061 0.000 1.285 74 A HN 0.831 nan 8.150 nan 0.000 0.405 75 L N 2.280 123.556 121.223 0.088 0.000 2.264 75 L HA 0.554 4.869 4.340 -0.042 0.000 0.289 75 L C 1.236 178.126 176.870 0.033 0.000 1.044 75 L CA -0.446 54.441 54.840 0.078 0.000 0.807 75 L CB 1.419 43.531 42.059 0.087 0.000 1.192 75 L HN 0.960 nan 8.230 nan 0.000 0.425 76 G N 1.981 110.796 108.800 0.024 0.000 2.631 76 G HA2 0.068 4.002 3.960 -0.042 0.000 0.271 76 G HA3 0.068 4.002 3.960 -0.042 0.000 0.271 76 G C -0.279 174.622 174.900 0.002 0.000 1.302 76 G CA -0.448 44.657 45.100 0.007 0.000 1.002 76 G HN 0.669 nan 8.290 nan 0.000 0.519 77 E N -0.688 119.508 120.200 -0.005 0.000 2.384 77 E HA 0.138 4.463 4.350 -0.042 0.000 0.266 77 E C 0.757 177.346 176.600 -0.017 0.000 1.012 77 E CA -0.357 56.037 56.400 -0.009 0.000 0.901 77 E CB 0.464 30.157 29.700 -0.012 0.000 0.967 77 E HN 0.370 nan 8.360 nan 0.000 0.435 78 R N 2.873 123.363 120.500 -0.017 0.000 2.538 78 R HA -0.081 4.233 4.340 -0.042 0.000 0.282 78 R C -0.232 176.040 176.300 -0.048 0.000 1.009 78 R CA 0.799 56.882 56.100 -0.028 0.000 1.063 78 R CB 0.371 30.661 30.300 -0.017 0.000 0.945 78 R HN 0.571 nan 8.270 nan 0.000 0.414 79 Q N 3.156 122.906 119.800 -0.082 0.000 2.824 79 Q HA 0.142 4.457 4.340 -0.042 0.000 0.371 79 Q C -0.307 175.568 176.000 -0.207 0.000 1.071 79 Q CA -0.192 55.536 55.803 -0.126 0.000 1.064 79 Q CB 1.055 29.710 28.738 -0.139 0.000 1.332 79 Q HN 0.954 nan 8.270 nan 0.000 0.445 80 S N 0.066 115.690 115.700 -0.127 0.000 3.987 80 S HA -0.332 4.113 4.470 -0.042 0.000 0.627 80 S C 0.766 175.300 174.600 -0.111 0.000 2.101 80 S CA 1.384 59.522 58.200 -0.104 0.000 4.035 80 S CB -1.250 61.862 63.200 -0.146 0.000 0.223 80 S HN 0.791 nan 8.310 nan 0.000 0.734 81 Y N 1.162 121.465 120.300 0.006 0.000 2.497 81 Y HA 0.343 4.868 4.550 -0.043 0.000 0.292 81 Y C 1.854 177.740 175.900 -0.024 0.000 1.137 81 Y CA 1.293 59.391 58.100 -0.003 0.000 1.285 81 Y CB -0.496 37.958 38.460 -0.010 0.000 0.991 81 Y HN 0.408 nan 8.280 nan 0.000 0.556 82 K N 1.021 121.103 120.400 -0.531 0.000 2.432 82 K HA 0.230 4.525 4.320 -0.042 0.000 0.196 82 K C 1.385 177.916 176.600 -0.115 0.000 1.038 82 K CA 0.550 56.681 56.287 -0.260 0.000 0.986 82 K CB -0.198 32.117 32.500 -0.309 0.000 0.782 82 K HN 0.630 nan 8.250 nan 0.000 0.485 83 G N 0.472 109.215 108.800 -0.094 0.000 2.512 83 G HA2 -0.237 3.698 3.960 -0.042 0.000 0.240 83 G HA3 -0.237 3.698 3.960 -0.042 0.000 0.240 83 G C -0.682 174.189 174.900 -0.049 0.000 1.246 83 G CA -0.339 44.735 45.100 -0.044 0.000 0.919 83 G HN 0.165 nan 8.290 nan 0.000 0.577 84 S N 2.747 118.431 115.700 -0.027 0.000 2.594 84 S HA 0.688 5.133 4.470 -0.042 0.000 0.296 84 S C -2.752 171.843 174.600 -0.009 0.000 1.124 84 S CA -0.528 57.662 58.200 -0.017 0.000 1.011 84 S CB 2.909 66.109 63.200 0.000 0.000 1.016 84 S HN 0.749 nan 8.310 nan 0.000 0.485 85 P HA 0.157 nan 4.420 nan 0.000 0.271 85 P C -0.931 176.381 177.300 0.020 0.000 1.216 85 P CA -0.327 62.773 63.100 0.000 0.000 0.771 85 P CB 0.467 32.166 31.700 -0.002 0.000 0.864 86 M N 2.785 122.397 119.600 0.021 0.000 2.088 86 M HA 0.226 4.681 4.480 -0.042 0.000 0.346 86 M C -0.031 176.302 176.300 0.055 0.000 1.111 86 M CA -0.350 54.980 55.300 0.050 0.000 1.017 86 M CB 0.645 33.260 32.600 0.024 0.000 1.568 86 M HN 0.287 nan 8.290 nan 0.000 0.445 87 E N 5.633 125.881 120.200 0.081 0.000 2.130 87 E HA 0.366 4.691 4.350 -0.042 0.000 0.284 87 E C -1.370 175.296 176.600 0.111 0.000 1.018 87 E CA -0.339 56.104 56.400 0.071 0.000 0.817 87 E CB 0.920 30.650 29.700 0.050 0.000 1.078 87 E HN 0.708 nan 8.360 nan 0.000 0.396 88 I N 2.908 123.528 120.570 0.084 0.000 2.354 88 I HA 0.133 4.277 4.170 -0.042 0.000 0.292 88 I C -0.020 176.139 176.117 0.071 0.000 0.989 88 I CA -0.476 60.883 61.300 0.098 0.000 1.188 88 I CB 1.904 39.939 38.000 0.058 0.000 1.342 88 I HN 0.316 nan 8.210 nan 0.000 0.457 89 S N 7.210 122.958 115.700 0.079 0.000 2.400 89 S HA 0.403 4.848 4.470 -0.042 0.000 0.295 89 S C 0.046 174.674 174.600 0.046 0.000 1.113 89 S CA -0.613 57.618 58.200 0.052 0.000 1.064 89 S CB 0.045 63.273 63.200 0.046 0.000 0.990 89 S HN 0.326 nan 8.310 nan 0.000 0.502 90 L N 5.925 127.169 121.223 0.034 0.000 2.453 90 L HA 0.169 4.484 4.340 -0.042 0.000 0.272 90 L C -0.866 176.019 176.870 0.026 0.000 1.182 90 L CA -1.316 53.541 54.840 0.029 0.000 0.858 90 L CB 0.169 42.242 42.059 0.022 0.000 1.120 90 L HN 0.434 nan 8.230 nan 0.000 0.474 91 P HA 0.051 nan 4.420 nan 0.000 0.229 91 P C 0.077 177.387 177.300 0.017 0.000 1.160 91 P CA 1.073 64.187 63.100 0.022 0.000 0.777 91 P CB 0.508 32.222 31.700 0.023 0.000 0.814 92 I N -0.884 119.695 120.570 0.015 0.000 2.644 92 I HA 0.411 4.556 4.170 -0.042 0.000 0.291 92 I C -0.289 175.835 176.117 0.011 0.000 1.180 92 I CA -1.527 59.780 61.300 0.012 0.000 1.040 92 I CB 2.250 40.256 38.000 0.010 0.000 1.255 92 I HN -0.232 nan 8.210 nan 0.000 0.422 93 A N 6.936 129.762 122.820 0.009 0.000 2.462 93 A HA 0.644 4.939 4.320 -0.042 0.000 0.243 93 A C -0.449 177.139 177.584 0.007 0.000 1.076 93 A CA 0.120 52.163 52.037 0.009 0.000 0.773 93 A CB 0.241 19.246 19.000 0.007 0.000 1.010 93 A HN 0.655 nan 8.150 nan 0.000 0.493 94 L N 1.905 123.132 121.223 0.008 0.000 2.334 94 L HA 0.501 4.816 4.340 -0.042 0.000 0.273 94 L C 0.740 177.613 176.870 0.005 0.000 1.013 94 L CA -0.642 54.202 54.840 0.006 0.000 0.816 94 L CB 1.968 44.031 42.059 0.007 0.000 1.278 94 L HN 0.863 nan 8.230 nan 0.000 0.431 95 S N 0.423 116.125 115.700 0.003 0.000 2.707 95 S HA 0.310 4.755 4.470 -0.042 0.000 0.276 95 S C -0.270 174.331 174.600 0.002 0.000 1.179 95 S CA -0.946 57.255 58.200 0.002 0.000 0.992 95 S CB 1.233 64.433 63.200 0.001 0.000 1.030 95 S HN 0.552 nan 8.310 nan 0.000 0.554 96 K N 0.909 121.309 120.400 0.001 0.000 2.453 96 K HA -0.009 4.286 4.320 -0.042 0.000 0.280 96 K C -0.260 176.339 176.600 -0.001 0.000 1.045 96 K CA 0.430 56.717 56.287 0.001 0.000 1.059 96 K CB -0.275 32.225 32.500 0.000 0.000 0.901 96 K HN 0.696 nan 8.250 nan 0.000 0.475 97 N N 1.372 120.072 118.700 -0.001 0.000 2.997 97 N HA -0.196 4.518 4.740 -0.042 0.000 0.214 97 N C -0.567 174.942 175.510 -0.002 0.000 0.904 97 N CA 0.741 53.789 53.050 -0.003 0.000 1.021 97 N CB -0.813 37.671 38.487 -0.005 0.000 1.040 97 N HN 0.748 nan 8.380 nan 0.000 0.573 98 Q N 0.961 120.760 119.800 -0.001 0.000 2.373 98 Q HA 0.225 4.539 4.340 -0.042 0.000 0.255 98 Q C -0.566 175.435 176.000 0.002 0.000 0.980 98 Q CA 0.429 56.232 55.803 -0.000 0.000 0.882 98 Q CB 0.615 29.354 28.738 0.001 0.000 1.249 98 Q HN 0.150 nan 8.270 nan 0.000 0.438 99 E N 3.187 123.388 120.200 0.002 0.000 2.183 99 E HA 0.455 4.780 4.350 -0.042 0.000 0.271 99 E C -0.726 175.879 176.600 0.008 0.000 0.919 99 E CA -0.463 55.940 56.400 0.005 0.000 0.781 99 E CB 1.375 31.077 29.700 0.002 0.000 1.140 99 E HN 0.521 nan 8.360 nan 0.000 0.402 100 I N -1.557 119.021 120.570 0.013 0.000 3.108 100 I HA 0.643 4.788 4.170 -0.042 0.000 0.312 100 I C -0.819 175.312 176.117 0.023 0.000 1.095 100 I CA -1.320 59.990 61.300 0.015 0.000 1.000 100 I CB 1.775 39.784 38.000 0.016 0.000 1.229 100 I HN 0.113 nan 8.210 nan 0.000 0.454 101 V N 3.926 123.855 119.914 0.025 0.000 2.417 101 V HA 0.469 4.563 4.120 -0.042 0.000 0.291 101 V C -0.079 176.035 176.094 0.034 0.000 1.024 101 V CA -0.365 61.958 62.300 0.037 0.000 0.861 101 V CB 1.513 33.360 31.823 0.040 0.000 0.985 101 V HN 0.468 nan 8.190 nan 0.000 0.436 102 I N 4.086 124.677 120.570 0.035 0.000 2.390 102 I HA 0.407 4.552 4.170 -0.042 0.000 0.283 102 I C 0.133 176.268 176.117 0.030 0.000 1.016 102 I CA -0.279 61.036 61.300 0.026 0.000 1.151 102 I CB 1.474 39.482 38.000 0.014 0.000 1.293 102 I HN 0.643 nan 8.210 nan 0.000 0.458 103 E N 7.614 127.835 120.200 0.034 0.000 2.130 103 E HA 0.462 4.787 4.350 -0.042 0.000 0.284 103 E C -1.061 175.557 176.600 0.030 0.000 1.018 103 E CA -0.547 55.881 56.400 0.047 0.000 0.817 103 E CB 1.052 30.785 29.700 0.055 0.000 1.078 103 E HN 0.518 nan 8.360 nan 0.000 0.396 104 I N 3.016 123.612 120.570 0.044 0.000 2.378 104 I HA 0.172 4.317 4.170 -0.042 0.000 0.291 104 I C -0.073 176.128 176.117 0.140 0.000 0.992 104 I CA -0.569 60.750 61.300 0.032 0.000 1.154 104 I CB 2.034 40.024 38.000 -0.017 0.000 1.315 104 I HN 0.310 nan 8.210 nan 0.000 0.448 105 S N 6.556 122.304 115.700 0.079 0.000 2.438 105 S HA 0.664 5.109 4.470 -0.042 0.000 0.293 105 S C -0.627 174.036 174.600 0.104 0.000 1.141 105 S CA -0.451 57.787 58.200 0.063 0.000 1.080 105 S CB 0.217 63.418 63.200 0.001 0.000 0.978 105 S HN 0.445 nan 8.310 nan 0.000 0.479 106 F N 0.911 120.836 119.950 -0.043 0.000 2.685 106 F HA 0.822 5.324 4.527 -0.042 0.000 0.315 106 F C -0.783 175.003 175.800 -0.024 0.000 1.126 106 F CA -1.121 56.855 58.000 -0.040 0.000 0.950 106 F CB 1.288 40.260 39.000 -0.048 0.000 1.360 106 F HN 0.417 nan 8.300 nan 0.000 0.469 107 E N 0.557 120.793 120.200 0.059 0.000 2.343 107 E HA 0.438 4.763 4.350 -0.042 0.000 0.278 107 E C -1.430 175.277 176.600 0.178 0.000 0.910 107 E CA -0.889 55.499 56.400 -0.020 0.000 0.757 107 E CB 2.457 32.125 29.700 -0.054 0.000 1.218 107 E HN 0.941 nan 8.360 nan 0.000 0.435 108 T N -0.059 114.594 114.554 0.165 0.000 2.902 108 T HA 0.398 4.722 4.350 -0.042 0.000 0.280 108 T C 0.338 175.087 174.700 0.081 0.000 0.992 108 T CA -0.717 61.481 62.100 0.164 0.000 1.015 108 T CB 1.628 70.619 68.868 0.204 0.000 1.044 108 T HN 0.238 nan 8.240 nan 0.000 0.520 109 S N 1.163 116.906 115.700 0.071 0.000 2.586 109 S HA 0.370 4.815 4.470 -0.042 0.000 0.274 109 S C -1.618 173.001 174.600 0.031 0.000 1.281 109 S CA -1.673 56.544 58.200 0.028 0.000 1.035 109 S CB 0.479 63.696 63.200 0.027 0.000 0.962 109 S HN 0.573 nan 8.310 nan 0.000 0.512 110 P HA 0.016 nan 4.420 nan 0.000 0.219 110 P C 0.286 177.605 177.300 0.032 0.000 1.146 110 P CA 1.008 64.050 63.100 -0.096 0.000 0.808 110 P CB 0.128 31.714 31.700 -0.190 0.000 0.779 111 K N -0.523 119.888 120.400 0.018 0.000 2.546 111 K HA 0.097 4.392 4.320 -0.042 0.000 0.198 111 K C 0.413 177.030 176.600 0.028 0.000 1.028 111 K CA -0.018 56.282 56.287 0.021 0.000 1.150 111 K CB -0.884 31.620 32.500 0.006 0.000 0.876 111 K HN -0.029 nan 8.250 nan 0.000 0.508 112 S N 0.824 116.560 115.700 0.061 0.000 2.596 112 S HA -0.065 4.380 4.470 -0.042 0.000 0.298 112 S C 1.286 175.876 174.600 -0.018 0.000 1.255 112 S CA 0.102 58.331 58.200 0.048 0.000 1.083 112 S CB 0.336 63.588 63.200 0.087 0.000 0.837 112 S HN 0.463 nan 8.310 nan 0.000 0.499 113 S N 4.067 119.761 115.700 -0.009 0.000 2.547 113 S HA 0.032 4.477 4.470 -0.042 0.000 0.235 113 S C 1.618 176.063 174.600 -0.258 0.000 0.980 113 S CA 0.406 58.544 58.200 -0.104 0.000 0.941 113 S CB -0.333 62.891 63.200 0.039 0.000 0.763 113 S HN 0.943 nan 8.310 nan 0.000 0.532 114 A N 0.886 123.642 122.820 -0.107 0.000 2.030 114 A HA 0.493 4.788 4.320 -0.042 0.000 0.215 114 A C 0.850 178.363 177.584 -0.118 0.000 1.164 114 A CA 0.116 52.108 52.037 -0.075 0.000 0.697 114 A CB -0.133 18.881 19.000 0.023 0.000 0.827 114 A HN 0.539 nan 8.150 nan 0.000 0.457 115 L N -0.522 120.583 121.223 -0.197 0.000 2.334 115 L HA 0.510 4.824 4.340 -0.042 0.000 0.273 115 L C -0.161 176.423 176.870 -0.476 0.000 1.013 115 L CA -0.541 54.096 54.840 -0.338 0.000 0.816 115 L CB 1.715 43.576 42.059 -0.330 0.000 1.278 115 L HN 0.295 nan 8.230 nan 0.000 0.431 116 Q N 1.353 120.737 119.800 -0.694 0.000 2.310 116 Q HA 0.318 4.633 4.340 -0.042 0.000 0.270 116 Q C -1.966 173.739 176.000 -0.492 0.000 1.025 116 Q CA -0.640 54.834 55.803 -0.550 0.000 0.772 116 Q CB 1.575 29.984 28.738 -0.548 0.000 1.253 116 Q HN 0.493 nan 8.270 nan 0.000 0.450 117 W N 4.372 125.599 121.300 -0.123 0.000 2.331 117 W HA 0.392 5.035 4.660 -0.029 0.000 0.306 117 W C -0.787 175.781 176.519 0.082 0.000 1.162 117 W CA -0.436 56.922 57.345 0.023 0.000 1.232 117 W CB 0.667 30.141 29.460 0.023 0.000 1.235 117 W HN 0.425 nan 8.180 nan 0.000 0.479 118 L N 3.261 124.694 121.223 0.350 0.000 2.325 118 L HA 0.500 4.815 4.340 -0.042 0.000 0.278 118 L C 0.951 177.973 176.870 0.253 0.000 1.023 118 L CA -0.617 54.380 54.840 0.262 0.000 0.811 118 L CB 1.375 43.572 42.059 0.231 0.000 1.249 118 L HN 0.459 nan 8.230 nan 0.000 0.431 119 T N -0.385 114.270 114.554 0.169 0.000 2.849 119 T HA 0.340 4.664 4.350 -0.042 0.000 0.284 119 T C -1.977 172.779 174.700 0.093 0.000 1.004 119 T CA -1.557 60.617 62.100 0.123 0.000 1.021 119 T CB 0.934 69.851 68.868 0.081 0.000 1.013 119 T HN 0.411 nan 8.240 nan 0.000 0.527 120 P HA -0.061 nan 4.420 nan 0.000 0.218 120 P C 1.093 178.415 177.300 0.036 0.000 1.148 120 P CA 1.014 64.137 63.100 0.038 0.000 0.822 120 P CB -0.011 31.686 31.700 -0.006 0.000 0.784 121 E N -0.462 119.757 120.200 0.032 0.000 2.204 121 E HA -0.159 4.166 4.350 -0.042 0.000 0.194 121 E C 1.843 178.465 176.600 0.038 0.000 0.989 121 E CA 0.927 57.344 56.400 0.029 0.000 0.824 121 E CB -0.844 28.869 29.700 0.023 0.000 0.756 121 E HN 0.415 nan 8.360 nan 0.000 0.477 122 Q N 0.369 120.199 119.800 0.051 0.000 2.482 122 Q HA 0.023 4.338 4.340 -0.042 0.000 0.209 122 Q C 0.588 176.603 176.000 0.025 0.000 0.961 122 Q CA 0.880 56.717 55.803 0.055 0.000 0.945 122 Q CB 0.100 28.887 28.738 0.083 0.000 1.012 122 Q HN 0.342 nan 8.270 nan 0.000 0.515 123 T N -4.503 110.063 114.554 0.020 0.000 2.892 123 T HA 0.300 4.625 4.350 -0.042 0.000 0.280 123 T C 1.118 175.819 174.700 0.003 0.000 1.004 123 T CA -0.532 61.558 62.100 -0.017 0.000 0.950 123 T CB 1.490 70.369 68.868 0.018 0.000 1.309 123 T HN -0.173 nan 8.240 nan 0.000 0.592 124 S N -0.214 115.488 115.700 0.004 0.000 2.377 124 S HA 0.150 4.595 4.470 -0.042 0.000 0.223 124 S C 2.256 176.879 174.600 0.038 0.000 1.030 124 S CA 0.843 59.056 58.200 0.021 0.000 0.970 124 S CB -0.940 62.274 63.200 0.023 0.000 0.830 124 S HN 0.921 nan 8.310 nan 0.000 0.473 125 G N 0.819 109.656 108.800 0.061 0.000 2.403 125 G HA2 -0.074 3.861 3.960 -0.042 0.000 0.216 125 G HA3 -0.074 3.861 3.960 -0.042 0.000 0.216 125 G C 0.530 175.455 174.900 0.040 0.000 1.154 125 G CA 0.844 45.986 45.100 0.069 0.000 0.784 125 G HN 0.291 nan 8.290 nan 0.000 0.538 126 K N -1.070 119.351 120.400 0.034 0.000 3.548 126 K HA -0.162 4.133 4.320 -0.042 0.000 0.296 126 K C 1.088 177.665 176.600 -0.039 0.000 1.324 126 K CA 1.625 57.915 56.287 0.005 0.000 0.976 126 K CB -1.566 30.935 32.500 0.002 0.000 1.294 126 K HN 0.604 nan 8.250 nan 0.000 0.464 127 E N -0.412 119.737 120.200 -0.084 0.000 2.413 127 E HA 0.086 4.411 4.350 -0.042 0.000 0.203 127 E C 0.239 176.572 176.600 -0.445 0.000 0.957 127 E CA 0.106 56.337 56.400 -0.281 0.000 0.950 127 E CB 0.430 29.886 29.700 -0.408 0.000 0.957 127 E HN 0.333 nan 8.360 nan 0.000 0.497 128 H N 0.293 119.358 119.070 -0.009 0.000 2.747 128 H HA 0.308 4.839 4.556 -0.042 0.000 0.371 128 H C -2.304 172.986 175.328 -0.063 0.000 1.161 128 H CA -2.087 53.927 56.048 -0.056 0.000 1.167 128 H CB 1.818 31.551 29.762 -0.048 0.000 1.732 128 H HN -0.026 nan 8.280 nan 0.000 0.544 129 P HA 0.200 nan 4.420 nan 0.000 0.302 129 P C -1.126 176.176 177.300 0.003 0.000 1.307 129 P CA -0.219 62.838 63.100 -0.073 0.000 0.754 129 P CB 1.597 33.133 31.700 -0.275 0.000 1.298 130 Y N -1.517 118.828 120.300 0.074 0.000 2.565 130 Y HA 0.542 5.062 4.550 -0.050 0.000 0.330 130 Y C -2.008 174.071 175.900 0.298 0.000 1.150 130 Y CA -1.014 57.197 58.100 0.184 0.000 1.055 130 Y CB 1.206 39.745 38.460 0.133 0.000 1.337 130 Y HN 0.342 nan 8.280 nan 0.000 0.457 131 L N 6.825 128.167 121.223 0.198 0.000 2.455 131 L HA 0.837 5.152 4.340 -0.042 0.000 0.264 131 L C -2.025 174.796 176.870 -0.082 0.000 0.968 131 L CA -0.762 53.990 54.840 -0.147 0.000 0.827 131 L CB 1.713 43.414 42.059 -0.596 0.000 1.317 131 L HN 0.502 nan 8.230 nan 0.000 0.407 132 F N 1.381 121.280 119.950 -0.084 0.000 2.626 132 F HA 0.929 5.432 4.527 -0.038 0.000 0.311 132 F C -0.710 175.110 175.800 0.033 0.000 1.088 132 F CA -0.479 57.526 58.000 0.008 0.000 0.949 132 F CB 1.245 40.337 39.000 0.154 0.000 1.322 132 F HN 0.591 nan 8.300 nan 0.000 0.461 133 S N 1.090 117.015 115.700 0.375 0.000 2.664 133 S HA 0.759 5.204 4.470 -0.042 0.000 0.304 133 S C -1.072 173.791 174.600 0.437 0.000 1.099 133 S CA -0.632 57.708 58.200 0.233 0.000 1.003 133 S CB 1.922 65.156 63.200 0.057 0.000 1.092 133 S HN 0.922 nan 8.310 nan 0.000 0.525 134 Q N 0.341 120.323 119.800 0.304 0.000 2.650 134 Q HA 0.439 4.754 4.340 -0.042 0.000 0.239 134 Q C -0.576 175.517 176.000 0.154 0.000 0.893 134 Q CA -0.508 55.458 55.803 0.271 0.000 0.755 134 Q CB 0.283 29.265 28.738 0.408 0.000 1.349 134 Q HN 0.790 nan 8.270 nan 0.000 0.461 135 C N 1.857 121.214 119.300 0.095 0.000 2.485 135 C HA 0.113 4.547 4.460 -0.042 0.000 0.278 135 C C 1.102 176.165 174.990 0.121 0.000 1.356 135 C CA 0.114 59.206 59.018 0.124 0.000 1.747 135 C CB -0.244 27.538 27.740 0.070 0.000 2.001 135 C HN 0.758 nan 8.230 nan 0.000 0.501 136 Q N 0.269 120.106 119.800 0.061 0.000 2.300 136 Q HA 0.278 4.593 4.340 -0.042 0.000 0.280 136 Q C 0.834 176.688 176.000 -0.244 0.000 1.033 136 Q CA 0.226 55.934 55.803 -0.159 0.000 0.903 136 Q CB 0.789 29.405 28.738 -0.204 0.000 1.195 136 Q HN 0.552 nan 8.270 nan 0.000 0.386 137 A N 4.653 127.155 122.820 -0.529 0.000 1.887 137 A HA 0.067 4.362 4.320 -0.042 0.000 0.210 137 A C 1.089 178.377 177.584 -0.493 0.000 1.221 137 A CA 0.666 52.118 52.037 -0.974 0.000 0.635 137 A CB 0.108 17.989 19.000 -1.865 0.000 0.881 137 A HN 0.821 nan 8.150 nan 0.000 0.456 138 I N -4.760 115.501 120.570 -0.514 0.000 3.158 138 I HA 0.443 4.588 4.170 -0.042 0.000 0.344 138 I C 0.171 176.067 176.117 -0.368 0.000 1.459 138 I CA -0.300 60.828 61.300 -0.287 0.000 0.956 138 I CB 0.201 38.089 38.000 -0.187 0.000 1.793 138 I HN 0.110 nan 8.210 nan 0.000 0.522 139 H N -0.270 118.783 119.070 -0.027 0.000 2.652 139 H HA 0.170 4.696 4.556 -0.051 0.000 0.274 139 H C 1.839 177.160 175.328 -0.012 0.000 1.021 139 H CA 0.119 56.160 56.048 -0.011 0.000 1.187 139 H CB 0.661 30.421 29.762 -0.004 0.000 1.505 139 H HN 0.691 nan 8.280 nan 0.000 0.530 140 C N 2.332 121.675 119.300 0.071 0.000 2.411 140 C HA -0.126 4.309 4.460 -0.042 0.000 0.279 140 C C 2.956 177.929 174.990 -0.029 0.000 1.288 140 C CA 1.025 60.050 59.018 0.013 0.000 1.764 140 C CB -0.712 27.030 27.740 0.002 0.000 1.974 140 C HN 0.624 nan 8.230 nan 0.000 0.498 141 R N 1.005 121.494 120.500 -0.019 0.000 2.241 141 R HA 0.007 4.322 4.340 -0.042 0.000 0.224 141 R C 1.788 178.066 176.300 -0.036 0.000 1.101 141 R CA 1.615 57.689 56.100 -0.044 0.000 0.995 141 R CB -0.643 29.640 30.300 -0.029 0.000 0.870 141 R HN 0.491 nan 8.270 nan 0.000 0.463 142 A N 0.727 123.554 122.820 0.012 0.000 2.251 142 A HA 0.228 4.523 4.320 -0.042 0.000 0.209 142 A C 1.693 179.286 177.584 0.015 0.000 1.187 142 A CA 0.159 52.215 52.037 0.032 0.000 0.823 142 A CB -0.091 18.959 19.000 0.084 0.000 0.846 142 A HN 0.334 nan 8.150 nan 0.000 0.486 143 I N -1.262 119.288 120.570 -0.034 0.000 3.565 143 I HA 0.209 4.354 4.170 -0.042 0.000 0.287 143 I C -0.204 175.786 176.117 -0.211 0.000 1.193 143 I CA 0.300 61.575 61.300 -0.042 0.000 1.402 143 I CB 0.495 38.463 38.000 -0.053 0.000 1.284 143 I HN 0.332 nan 8.210 nan 0.000 0.454 144 L N -2.135 118.874 121.223 -0.356 0.000 2.506 144 L HA 0.639 4.954 4.340 -0.042 0.000 0.257 144 L C -3.130 173.471 176.870 -0.449 0.000 0.964 144 L CA -1.933 52.477 54.840 -0.717 0.000 0.836 144 L CB 0.902 42.573 42.059 -0.646 0.000 1.384 144 L HN -0.281 nan 8.230 nan 0.000 0.410 145 P HA 0.270 nan 4.420 nan 0.000 0.267 145 P C -0.791 176.396 177.300 -0.187 0.000 1.205 145 P CA -0.098 62.855 63.100 -0.246 0.000 0.765 145 P CB 0.686 32.260 31.700 -0.209 0.000 0.828 146 C N 0.888 120.115 119.300 -0.123 0.000 3.312 146 C HA 0.360 4.795 4.460 -0.042 0.000 0.332 146 C C -0.406 174.555 174.990 -0.048 0.000 1.340 146 C CA -0.953 58.012 59.018 -0.089 0.000 1.265 146 C CB 0.830 28.511 27.740 -0.100 0.000 1.563 146 C HN 0.496 nan 8.230 nan 0.000 0.471 147 Q N 1.251 121.033 119.800 -0.029 0.000 2.431 147 Q HA 0.155 4.470 4.340 -0.042 0.000 0.234 147 Q C -0.444 175.561 176.000 0.008 0.000 1.203 147 Q CA 0.381 56.179 55.803 -0.009 0.000 0.902 147 Q CB 0.230 28.966 28.738 -0.005 0.000 1.455 147 Q HN 0.621 nan 8.270 nan 0.000 0.515 148 D N 2.471 122.883 120.400 0.020 0.000 2.713 148 D HA 0.046 4.661 4.640 -0.042 0.000 0.229 148 D C -0.926 175.437 176.300 0.106 0.000 1.136 148 D CA 0.264 54.297 54.000 0.055 0.000 1.010 148 D CB 0.137 40.960 40.800 0.039 0.000 1.084 148 D HN 0.315 nan 8.370 nan 0.000 0.495 149 T N 0.521 115.129 114.554 0.090 0.000 2.956 149 T HA 0.384 4.709 4.350 -0.042 0.000 0.312 149 T C -2.518 172.189 174.700 0.013 0.000 1.151 149 T CA -1.531 60.601 62.100 0.053 0.000 1.024 149 T CB 2.017 70.891 68.868 0.010 0.000 1.140 149 T HN -0.121 nan 8.240 nan 0.000 0.473 150 P HA 0.116 nan 4.420 nan 0.000 0.249 150 P C 1.011 178.249 177.300 -0.103 0.000 1.241 150 P CA 0.141 63.185 63.100 -0.093 0.000 0.781 150 P CB -0.144 31.337 31.700 -0.365 0.000 1.088 151 S N -1.773 113.870 115.700 -0.094 0.000 2.603 151 S HA 0.130 4.575 4.470 -0.042 0.000 0.220 151 S C 0.618 175.196 174.600 -0.037 0.000 0.967 151 S CA -0.141 58.015 58.200 -0.073 0.000 0.920 151 S CB -0.529 62.633 63.200 -0.064 0.000 0.773 151 S HN -0.091 nan 8.310 nan 0.000 0.529 152 V N 1.179 121.081 119.914 -0.020 0.000 2.709 152 V HA 0.520 4.615 4.120 -0.042 0.000 0.308 152 V C -0.702 175.395 176.094 0.005 0.000 1.062 152 V CA -0.820 61.477 62.300 -0.004 0.000 0.901 152 V CB 2.152 33.975 31.823 0.000 0.000 1.003 152 V HN 0.222 nan 8.190 nan 0.000 0.425 153 K N 4.889 125.298 120.400 0.014 0.000 2.397 153 K HA 0.839 5.134 4.320 -0.042 0.000 0.253 153 K C -1.333 175.290 176.600 0.037 0.000 0.932 153 K CA -0.630 55.674 56.287 0.028 0.000 0.795 153 K CB 2.437 34.962 32.500 0.043 0.000 1.159 153 K HN 0.658 nan 8.250 nan 0.000 0.424 154 L N -1.206 120.047 121.223 0.050 0.000 2.393 154 L HA 0.665 4.979 4.340 -0.042 0.000 0.260 154 L C -0.093 176.838 176.870 0.101 0.000 1.002 154 L CA -0.907 53.972 54.840 0.066 0.000 0.818 154 L CB 1.879 43.963 42.059 0.041 0.000 1.369 154 L HN 0.591 nan 8.230 nan 0.000 0.412 155 T N -1.174 113.458 114.554 0.130 0.000 2.902 155 T HA 0.712 5.037 4.350 -0.042 0.000 0.280 155 T C -0.610 174.113 174.700 0.038 0.000 0.992 155 T CA -0.316 61.873 62.100 0.149 0.000 1.015 155 T CB 1.258 70.270 68.868 0.240 0.000 1.044 155 T HN 0.901 nan 8.240 nan 0.000 0.520 156 Y N -1.692 118.525 120.300 -0.139 0.000 2.638 156 Y HA 0.730 5.247 4.550 -0.054 0.000 0.335 156 Y C -0.947 174.924 175.900 -0.048 0.000 1.155 156 Y CA -1.162 56.718 58.100 -0.367 0.000 1.046 156 Y CB 1.051 39.374 38.460 -0.229 0.000 1.303 156 Y HN 1.036 nan 8.280 nan 0.000 0.460 157 T N -0.101 114.607 114.554 0.257 0.000 2.900 157 T HA 0.959 5.284 4.350 -0.042 0.000 0.303 157 T C -1.013 173.877 174.700 0.318 0.000 1.142 157 T CA -0.333 61.969 62.100 0.337 0.000 1.007 157 T CB 1.624 70.785 68.868 0.487 0.000 1.156 157 T HN 1.673 nan 8.240 nan 0.000 0.490 158 A N 1.403 124.402 122.820 0.298 0.000 2.549 158 A HA 0.787 5.081 4.320 -0.042 0.000 0.297 158 A C -1.319 176.400 177.584 0.225 0.000 1.061 158 A CA -1.011 51.121 52.037 0.159 0.000 0.690 158 A CB 1.495 20.639 19.000 0.241 0.000 1.287 158 A HN 0.866 nan 8.150 nan 0.000 0.402 159 E N 0.523 120.784 120.200 0.102 0.000 2.224 159 E HA 0.569 4.894 4.350 -0.042 0.000 0.265 159 E C -1.436 175.253 176.600 0.148 0.000 0.878 159 E CA -0.810 55.679 56.400 0.149 0.000 0.759 159 E CB 2.577 32.347 29.700 0.116 0.000 1.164 159 E HN 0.321 nan 8.360 nan 0.000 0.414 160 V N 2.057 122.103 119.914 0.220 0.000 2.443 160 V HA 0.293 4.388 4.120 -0.042 0.000 0.293 160 V C -0.396 175.812 176.094 0.191 0.000 1.021 160 V CA -0.761 61.660 62.300 0.202 0.000 0.848 160 V CB 1.749 33.731 31.823 0.265 0.000 0.998 160 V HN 0.646 nan 8.190 nan 0.000 0.424 161 S N 4.469 120.240 115.700 0.119 0.000 2.475 161 S HA 0.751 5.196 4.470 -0.042 0.000 0.281 161 S C -0.461 174.218 174.600 0.132 0.000 1.198 161 S CA -0.403 57.862 58.200 0.108 0.000 1.063 161 S CB 0.935 64.171 63.200 0.060 0.000 0.972 161 S HN 1.092 nan 8.310 nan 0.000 0.486 162 V N 2.831 122.852 119.914 0.178 0.000 3.007 162 V HA 0.760 4.855 4.120 -0.042 0.000 0.311 162 V C -3.023 173.194 176.094 0.205 0.000 1.120 162 V CA -2.959 59.474 62.300 0.222 0.000 0.980 162 V CB 1.222 33.212 31.823 0.278 0.000 1.033 162 V HN 0.616 nan 8.190 nan 0.000 0.429 163 P HA 0.069 nan 4.420 nan 0.000 0.261 163 P C 0.598 177.981 177.300 0.139 0.000 1.173 163 P CA 0.255 63.459 63.100 0.173 0.000 0.760 163 P CB 0.325 32.139 31.700 0.190 0.000 0.783 164 K N 3.891 124.349 120.400 0.097 0.000 2.218 164 K HA -0.203 4.092 4.320 -0.042 0.000 0.205 164 K C 1.056 177.702 176.600 0.077 0.000 1.046 164 K CA 1.474 57.807 56.287 0.077 0.000 0.933 164 K CB -0.316 32.209 32.500 0.043 0.000 0.728 164 K HN 0.408 nan 8.250 nan 0.000 0.454 165 E N 1.372 121.603 120.200 0.052 0.000 2.489 165 E HA 0.053 4.378 4.350 -0.042 0.000 0.193 165 E C 0.481 177.026 176.600 -0.091 0.000 1.057 165 E CA 0.037 56.435 56.400 -0.004 0.000 0.866 165 E CB -0.115 29.591 29.700 0.010 0.000 0.916 165 E HN 0.383 nan 8.360 nan 0.000 0.500 166 L N 0.506 121.716 121.223 -0.022 0.000 2.365 166 L HA 0.497 4.811 4.340 -0.042 0.000 0.267 166 L C -0.099 176.815 176.870 0.074 0.000 1.033 166 L CA -1.282 53.538 54.840 -0.033 0.000 0.802 166 L CB 1.698 43.748 42.059 -0.015 0.000 1.267 166 L HN -0.228 nan 8.230 nan 0.000 0.457 167 V N 0.224 120.100 119.914 -0.064 0.000 2.604 167 V HA 0.680 4.775 4.120 -0.042 0.000 0.305 167 V C -0.133 175.682 176.094 -0.466 0.000 1.043 167 V CA -0.645 61.477 62.300 -0.297 0.000 0.888 167 V CB 1.718 33.407 31.823 -0.223 0.000 0.995 167 V HN 0.844 nan 8.190 nan 0.000 0.429 168 A N 5.322 127.639 122.820 -0.838 0.000 2.312 168 A HA 0.963 5.257 4.320 -0.042 0.000 0.326 168 A C -0.955 176.390 177.584 -0.397 0.000 1.172 168 A CA -0.481 51.283 52.037 -0.454 0.000 0.821 168 A CB 0.815 19.749 19.000 -0.109 0.000 1.166 168 A HN 0.782 nan 8.150 nan 0.000 0.493 169 L N 1.760 122.746 121.223 -0.396 0.000 2.409 169 L HA 0.665 4.980 4.340 -0.042 0.000 0.262 169 L C -0.271 176.246 176.870 -0.589 0.000 0.992 169 L CA -0.290 54.293 54.840 -0.428 0.000 0.817 169 L CB 2.202 43.899 42.059 -0.604 0.000 1.350 169 L HN 0.752 nan 8.230 nan 0.000 0.411 170 M N 0.088 119.235 119.600 -0.755 0.000 2.745 170 M HA 0.346 4.801 4.480 -0.042 0.000 0.290 170 M C -0.022 176.152 176.300 -0.210 0.000 1.262 170 M CA -0.777 54.194 55.300 -0.548 0.000 0.795 170 M CB 2.310 34.415 32.600 -0.825 0.000 1.758 170 M HN 0.555 nan 8.290 nan 0.000 0.461 171 S N 0.354 116.000 115.700 -0.091 0.000 4.175 171 S HA 0.628 5.073 4.470 -0.042 0.000 0.193 171 S C -0.326 174.277 174.600 0.005 0.000 1.373 171 S CA -0.295 57.879 58.200 -0.044 0.000 0.908 171 S CB -1.067 62.082 63.200 -0.086 0.000 1.547 171 S HN 0.741 nan 8.310 nan 0.000 0.440 172 A N 2.061 124.874 122.820 -0.011 0.000 2.483 172 A HA 0.598 4.893 4.320 -0.042 0.000 0.294 172 A C -1.155 176.490 177.584 0.101 0.000 1.077 172 A CA -0.953 51.072 52.037 -0.020 0.000 0.633 172 A CB 0.423 19.341 19.000 -0.137 0.000 1.318 172 A HN 0.385 nan 8.150 nan 0.000 0.455 173 I N 1.853 122.487 120.570 0.106 0.000 2.416 173 I HA 0.242 4.387 4.170 -0.042 0.000 0.288 173 I C 0.822 177.046 176.117 0.178 0.000 1.051 173 I CA -0.014 61.368 61.300 0.137 0.000 1.375 173 I CB 0.454 38.513 38.000 0.097 0.000 1.407 173 I HN 0.750 nan 8.210 nan 0.000 0.516 174 R N 3.486 124.100 120.500 0.188 0.000 2.442 174 R HA 0.257 4.572 4.340 -0.042 0.000 0.291 174 R C -0.555 175.743 176.300 -0.004 0.000 1.069 174 R CA -0.477 55.680 56.100 0.094 0.000 1.022 174 R CB 0.540 30.906 30.300 0.110 0.000 0.976 174 R HN 0.464 nan 8.270 nan 0.000 0.443 175 D N 1.913 122.237 120.400 -0.127 0.000 2.963 175 D HA 0.238 4.853 4.640 -0.042 0.000 0.361 175 D C -0.047 176.195 176.300 -0.096 0.000 1.317 175 D CA 0.366 54.325 54.000 -0.069 0.000 0.832 175 D CB 0.323 41.102 40.800 -0.035 0.000 1.135 175 D HN 0.914 nan 8.370 nan 0.000 0.476 176 G N 1.251 110.004 108.800 -0.079 0.000 2.730 176 G HA2 0.003 3.938 3.960 -0.042 0.000 0.686 176 G HA3 0.003 3.938 3.960 -0.042 0.000 0.686 176 G C -0.656 174.177 174.900 -0.112 0.000 1.343 176 G CA -0.358 44.704 45.100 -0.063 0.000 0.826 176 G HN 0.500 nan 8.290 nan 0.000 0.582 177 E N -1.327 118.797 120.200 -0.128 0.000 2.367 177 E HA 0.853 5.177 4.350 -0.042 0.000 0.273 177 E C -0.191 176.277 176.600 -0.219 0.000 0.903 177 E CA -0.399 55.828 56.400 -0.289 0.000 0.764 177 E CB 2.512 31.940 29.700 -0.454 0.000 1.252 177 E HN 1.440 nan 8.360 nan 0.000 0.446 178 T N -1.337 113.069 114.554 -0.246 0.000 2.821 178 T HA 0.488 4.812 4.350 -0.042 0.000 0.306 178 T C -2.942 171.669 174.700 -0.149 0.000 1.313 178 T CA -1.996 60.011 62.100 -0.154 0.000 1.012 178 T CB 1.039 69.850 68.868 -0.095 0.000 1.298 178 T HN 0.260 nan 8.240 nan 0.000 0.502 179 P HA 0.206 nan 4.420 nan 0.000 0.267 179 P C -0.715 176.552 177.300 -0.054 0.000 1.200 179 P CA -0.065 62.994 63.100 -0.068 0.000 0.772 179 P CB 0.277 31.953 31.700 -0.040 0.000 0.855 180 D N 3.602 123.979 120.400 -0.037 0.000 2.325 180 D HA 0.055 4.670 4.640 -0.042 0.000 0.251 180 D C -1.348 174.945 176.300 -0.010 0.000 1.196 180 D CA -2.104 51.884 54.000 -0.019 0.000 0.866 180 D CB 0.627 41.425 40.800 -0.003 0.000 1.101 180 D HN 0.181 nan 8.370 nan 0.000 0.476 181 P HA -0.084 nan 4.420 nan 0.000 0.223 181 P C 0.711 178.011 177.300 -0.000 0.000 1.151 181 P CA 0.728 63.824 63.100 -0.005 0.000 0.787 181 P CB 0.420 32.117 31.700 -0.005 0.000 0.788 182 E N -0.482 119.720 120.200 0.002 0.000 2.502 182 E HA -0.018 4.307 4.350 -0.042 0.000 0.194 182 E C -0.248 176.355 176.600 0.006 0.000 1.062 182 E CA 0.158 56.560 56.400 0.004 0.000 0.867 182 E CB -0.001 29.702 29.700 0.005 0.000 0.888 182 E HN 0.119 nan 8.360 nan 0.000 0.510 183 D N -1.122 119.282 120.400 0.007 0.000 2.365 183 D HA -0.008 4.606 4.640 -0.042 0.000 0.131 183 D C -2.618 173.689 176.300 0.012 0.000 1.072 183 D CA -0.821 53.186 54.000 0.011 0.000 1.280 183 D CB 0.605 41.415 40.800 0.016 0.000 2.399 183 D HN -0.198 nan 8.370 nan 0.000 0.669 184 P HA 0.061 nan 4.420 nan 0.000 0.245 184 P C 1.002 178.311 177.300 0.016 0.000 1.212 184 P CA 0.254 63.358 63.100 0.008 0.000 0.774 184 P CB -0.014 31.689 31.700 0.005 0.000 0.999 185 S N -1.332 114.383 115.700 0.025 0.000 2.660 185 S HA 0.109 4.554 4.470 -0.042 0.000 0.223 185 S C 0.741 175.369 174.600 0.048 0.000 0.963 185 S CA -0.198 58.024 58.200 0.037 0.000 0.932 185 S CB -0.507 62.718 63.200 0.042 0.000 0.775 185 S HN 0.063 nan 8.310 nan 0.000 0.531 186 R N -0.203 120.319 120.500 0.036 0.000 2.774 186 R HA 0.573 4.888 4.340 -0.042 0.000 0.272 186 R C -1.310 174.994 176.300 0.007 0.000 1.000 186 R CA -0.792 55.334 56.100 0.044 0.000 0.906 186 R CB 1.653 31.984 30.300 0.051 0.000 1.227 186 R HN 0.099 nan 8.270 nan 0.000 0.468 187 K N 1.451 121.852 120.400 0.001 0.000 2.259 187 K HA 0.515 4.809 4.320 -0.042 0.000 0.249 187 K C -0.666 175.874 176.600 -0.101 0.000 0.942 187 K CA -0.640 55.575 56.287 -0.120 0.000 0.816 187 K CB 2.038 34.378 32.500 -0.267 0.000 1.155 187 K HN 0.360 nan 8.250 nan 0.000 0.428 188 I N 2.914 123.386 120.570 -0.163 0.000 2.359 188 I HA 0.260 4.405 4.170 -0.042 0.000 0.294 188 I C -0.900 175.071 176.117 -0.243 0.000 0.987 188 I CA -0.696 60.547 61.300 -0.094 0.000 1.225 188 I CB 0.615 38.592 38.000 -0.039 0.000 1.366 188 I HN 0.425 nan 8.210 nan 0.000 0.466 189 Y N 5.271 125.556 120.300 -0.025 0.000 2.429 189 Y HA 0.498 5.026 4.550 -0.036 0.000 0.342 189 Y C -0.192 175.517 175.900 -0.320 0.000 1.004 189 Y CA -0.728 57.260 58.100 -0.186 0.000 1.075 189 Y CB 1.760 40.166 38.460 -0.090 0.000 1.214 189 Y HN 0.381 nan 8.280 nan 0.000 0.455 190 K N 3.086 123.216 120.400 -0.451 0.000 2.328 190 K HA 0.749 5.043 4.320 -0.042 0.000 0.246 190 K C -1.796 174.374 176.600 -0.717 0.000 0.955 190 K CA -0.836 55.230 56.287 -0.368 0.000 0.817 190 K CB 2.193 34.623 32.500 -0.115 0.000 1.208 190 K HN 0.400 nan 8.250 nan 0.000 0.432 191 F N 1.244 121.250 119.950 0.094 0.000 2.608 191 F HA 0.479 4.989 4.527 -0.030 0.000 0.309 191 F C -0.709 175.099 175.800 0.014 0.000 1.103 191 F CA -0.946 57.085 58.000 0.052 0.000 0.954 191 F CB 1.610 40.651 39.000 0.069 0.000 1.267 191 F HN 0.367 nan 8.300 nan 0.000 0.444 192 I N 2.510 123.150 120.570 0.117 0.000 2.466 192 I HA 0.503 4.647 4.170 -0.042 0.000 0.289 192 I C -1.337 174.694 176.117 -0.145 0.000 1.026 192 I CA -0.564 60.735 61.300 -0.001 0.000 1.078 192 I CB 1.501 39.523 38.000 0.037 0.000 1.249 192 I HN 0.618 nan 8.210 nan 0.000 0.429 193 Q N 7.027 126.598 119.800 -0.381 0.000 2.466 193 Q HA 0.263 4.577 4.340 -0.042 0.000 0.242 193 Q C 0.266 176.186 176.000 -0.133 0.000 1.046 193 Q CA -0.358 55.241 55.803 -0.340 0.000 0.841 193 Q CB 1.156 29.456 28.738 -0.730 0.000 1.193 193 Q HN 0.737 nan 8.270 nan 0.000 0.508 194 K N 1.632 121.995 120.400 -0.062 0.000 2.459 194 K HA 0.126 4.421 4.320 -0.042 0.000 0.193 194 K C -0.337 176.212 176.600 -0.085 0.000 1.030 194 K CA 0.218 56.475 56.287 -0.050 0.000 1.026 194 K CB 0.465 32.931 32.500 -0.058 0.000 0.809 194 K HN 0.295 nan 8.250 nan 0.000 0.504 195 V N 3.729 123.585 119.914 -0.096 0.000 2.370 195 V HA 0.255 4.350 4.120 -0.042 0.000 0.279 195 V C -2.406 173.684 176.094 -0.008 0.000 1.029 195 V CA -2.456 59.743 62.300 -0.168 0.000 0.870 195 V CB 1.109 32.631 31.823 -0.502 0.000 0.984 195 V HN 0.119 nan 8.190 nan 0.000 0.451 196 P HA 0.203 nan 4.420 nan 0.000 0.264 196 P C -0.517 176.872 177.300 0.148 0.000 1.183 196 P CA 0.383 63.527 63.100 0.073 0.000 0.763 196 P CB 0.290 32.018 31.700 0.047 0.000 0.807 197 I N 0.016 120.664 120.570 0.129 0.000 2.865 197 I HA 0.671 4.816 4.170 -0.042 0.000 0.302 197 I C -2.833 173.284 176.117 0.001 0.000 1.140 197 I CA -3.460 57.896 61.300 0.094 0.000 1.021 197 I CB 2.765 40.823 38.000 0.096 0.000 1.233 197 I HN 0.064 nan 8.210 nan 0.000 0.427 198 P HA 0.035 nan 4.420 nan 0.000 0.271 198 P C 0.937 178.153 177.300 -0.140 0.000 1.218 198 P CA -0.234 62.812 63.100 -0.089 0.000 0.780 198 P CB 1.000 32.647 31.700 -0.090 0.000 0.901 199 C N 1.370 120.652 119.300 -0.030 0.000 2.422 199 C HA -0.122 4.313 4.460 -0.042 0.000 0.286 199 C C 2.526 177.494 174.990 -0.036 0.000 1.412 199 C CA 0.337 59.324 59.018 -0.052 0.000 1.786 199 C CB -2.620 25.101 27.740 -0.030 0.000 1.835 199 C HN 0.643 nan 8.230 nan 0.000 0.533 200 Y N 0.799 121.122 120.300 0.038 0.000 2.574 200 Y HA 0.268 4.760 4.550 -0.096 0.000 0.294 200 Y C 1.772 177.658 175.900 -0.022 0.000 1.142 200 Y CA 0.511 58.641 58.100 0.050 0.000 1.314 200 Y CB -0.862 37.721 38.460 0.204 0.000 0.991 200 Y HN 0.276 nan 8.280 nan 0.000 0.555 201 L N 0.847 121.803 121.223 -0.444 0.000 2.592 201 L HA 0.203 4.518 4.340 -0.042 0.000 0.227 201 L C 0.498 177.233 176.870 -0.225 0.000 1.127 201 L CA -0.169 54.444 54.840 -0.378 0.000 0.884 201 L CB -0.106 41.673 42.059 -0.466 0.000 1.065 201 L HN 0.156 nan 8.230 nan 0.000 0.457 202 I N 1.132 121.580 120.570 -0.202 0.000 2.683 202 I HA 0.117 4.262 4.170 -0.042 0.000 0.286 202 I C 0.462 176.444 176.117 -0.226 0.000 1.175 202 I CA 0.252 61.399 61.300 -0.255 0.000 1.429 202 I CB 0.542 38.318 38.000 -0.373 0.000 1.371 202 I HN 0.052 nan 8.210 nan 0.000 0.569 203 A N 7.016 129.701 122.820 -0.226 0.000 2.520 203 A HA 0.821 5.116 4.320 -0.042 0.000 0.298 203 A C -1.571 175.925 177.584 -0.147 0.000 1.051 203 A CA -0.479 51.422 52.037 -0.227 0.000 0.690 203 A CB 1.768 20.473 19.000 -0.491 0.000 1.281 203 A HN 0.553 nan 8.150 nan 0.000 0.402 204 L N 2.011 123.202 121.223 -0.053 0.000 2.431 204 L HA 0.865 5.180 4.340 -0.042 0.000 0.266 204 L C -1.369 175.506 176.870 0.008 0.000 0.978 204 L CA -0.596 54.187 54.840 -0.095 0.000 0.822 204 L CB 1.973 43.936 42.059 -0.159 0.000 1.310 204 L HN 1.016 nan 8.230 nan 0.000 0.409 205 V N 5.448 125.294 119.914 -0.114 0.000 2.823 205 V HA 0.876 4.970 4.120 -0.042 0.000 0.312 205 V C -1.503 174.405 176.094 -0.311 0.000 1.072 205 V CA -0.362 61.809 62.300 -0.216 0.000 0.937 205 V CB 2.399 34.000 31.823 -0.370 0.000 1.013 205 V HN 0.616 nan 8.190 nan 0.000 0.430 206 V N 5.357 125.063 119.914 -0.346 0.000 2.612 206 V HA 1.004 5.099 4.120 -0.042 0.000 0.301 206 V C 0.248 176.144 176.094 -0.330 0.000 1.059 206 V CA 0.465 62.625 62.300 -0.234 0.000 0.886 206 V CB 1.190 33.005 31.823 -0.013 0.000 1.007 206 V HN 1.408 nan 8.190 nan 0.000 0.426 207 G N 2.840 111.442 108.800 -0.330 0.000 2.349 207 G HA2 0.596 4.531 3.960 -0.042 0.000 0.294 207 G HA3 0.596 4.531 3.960 -0.042 0.000 0.294 207 G C -0.858 173.945 174.900 -0.162 0.000 1.380 207 G CA -0.094 44.805 45.100 -0.334 0.000 0.811 207 G HN 1.130 nan 8.290 nan 0.000 0.519 208 A N 0.483 123.277 122.820 -0.044 0.000 2.981 208 A HA 0.604 4.899 4.320 -0.042 0.000 0.280 208 A C 0.245 177.867 177.584 0.063 0.000 1.743 208 A CA 0.097 52.110 52.037 -0.041 0.000 1.430 208 A CB -1.066 17.925 19.000 -0.015 0.000 1.085 208 A HN 0.570 nan 8.150 nan 0.000 0.597 209 L N 1.868 123.128 121.223 0.062 0.000 2.322 209 L HA 0.506 4.820 4.340 -0.042 0.000 0.279 209 L C 0.215 177.222 176.870 0.228 0.000 1.036 209 L CA -0.585 54.357 54.840 0.169 0.000 0.807 209 L CB 1.398 43.558 42.059 0.168 0.000 1.226 209 L HN 0.568 nan 8.230 nan 0.000 0.433 210 E N 1.296 121.623 120.200 0.211 0.000 2.339 210 E HA 0.638 4.963 4.350 -0.042 0.000 0.262 210 E C -1.110 175.470 176.600 -0.033 0.000 0.934 210 E CA -0.740 55.727 56.400 0.112 0.000 0.802 210 E CB 2.232 31.953 29.700 0.035 0.000 1.275 210 E HN 0.554 nan 8.360 nan 0.000 0.427 211 S N 0.195 115.667 115.700 -0.380 0.000 2.570 211 S HA 0.721 5.166 4.470 -0.042 0.000 0.286 211 S C -0.557 173.787 174.600 -0.427 0.000 1.099 211 S CA -0.989 56.746 58.200 -0.775 0.000 0.913 211 S CB 2.672 64.801 63.200 -1.784 0.000 1.085 211 S HN 0.549 nan 8.310 nan 0.000 0.480 212 R N 0.773 121.065 120.500 -0.346 0.000 2.686 212 R HA 0.418 4.732 4.340 -0.042 0.000 0.283 212 R C -1.171 175.032 176.300 -0.161 0.000 0.978 212 R CA -0.518 55.470 56.100 -0.187 0.000 0.897 212 R CB 1.869 32.113 30.300 -0.093 0.000 1.192 212 R HN 0.869 nan 8.270 nan 0.000 0.457 213 Q N 3.899 123.637 119.800 -0.104 0.000 2.286 213 Q HA 0.234 4.549 4.340 -0.042 0.000 0.257 213 Q C 0.501 176.490 176.000 -0.018 0.000 0.941 213 Q CA -0.112 55.653 55.803 -0.063 0.000 0.912 213 Q CB 0.978 29.693 28.738 -0.039 0.000 1.192 213 Q HN 0.767 nan 8.270 nan 0.000 0.410 214 I N 0.086 120.661 120.570 0.009 0.000 4.154 214 I HA 0.604 4.749 4.170 -0.042 0.000 0.334 214 I C 0.343 176.487 176.117 0.045 0.000 1.371 214 I CA -0.172 61.150 61.300 0.036 0.000 1.110 214 I CB 0.891 38.931 38.000 0.066 0.000 1.085 214 I HN 0.553 nan 8.210 nan 0.000 0.398 215 G N 1.290 110.117 108.800 0.044 0.000 2.441 215 G HA2 0.300 4.234 3.960 -0.042 0.000 0.294 215 G HA3 0.300 4.234 3.960 -0.042 0.000 0.294 215 G C -2.741 172.187 174.900 0.048 0.000 1.393 215 G CA -0.279 44.848 45.100 0.045 0.000 0.796 215 G HN -0.246 nan 8.290 nan 0.000 0.494 216 P HA -0.063 nan 4.420 nan 0.000 0.219 216 P C 0.888 178.229 177.300 0.069 0.000 1.146 216 P CA 1.155 64.285 63.100 0.051 0.000 0.808 216 P CB 0.111 31.838 31.700 0.047 0.000 0.779 217 R N -2.288 118.261 120.500 0.081 0.000 2.615 217 R HA 0.384 4.699 4.340 -0.042 0.000 0.448 217 R C -0.764 175.619 176.300 0.139 0.000 1.009 217 R CA -0.323 55.845 56.100 0.114 0.000 1.111 217 R CB -0.232 30.142 30.300 0.122 0.000 1.461 217 R HN -0.192 nan 8.270 nan 0.000 0.587 218 T N 1.557 116.181 114.554 0.115 0.000 2.937 218 T HA 0.433 4.758 4.350 -0.042 0.000 0.297 218 T C -1.238 173.500 174.700 0.063 0.000 0.991 218 T CA -0.567 61.607 62.100 0.123 0.000 0.990 218 T CB 1.839 70.807 68.868 0.167 0.000 0.991 218 T HN -0.038 nan 8.240 nan 0.000 0.440 219 L N 2.768 124.017 121.223 0.042 0.000 2.334 219 L HA 0.713 5.027 4.340 -0.042 0.000 0.273 219 L C -0.043 176.768 176.870 -0.099 0.000 1.013 219 L CA -0.890 53.883 54.840 -0.110 0.000 0.816 219 L CB 1.748 43.637 42.059 -0.283 0.000 1.278 219 L HN 0.459 nan 8.230 nan 0.000 0.431 220 V N 2.187 122.009 119.914 -0.154 0.000 2.472 220 V HA 0.566 4.661 4.120 -0.042 0.000 0.290 220 V C -1.444 174.559 176.094 -0.151 0.000 1.037 220 V CA -0.343 61.940 62.300 -0.028 0.000 0.908 220 V CB 1.407 33.289 31.823 0.099 0.000 0.985 220 V HN 0.736 nan 8.190 nan 0.000 0.454 221 W N 4.464 125.762 121.300 -0.003 0.000 2.915 221 W HA 0.795 5.429 4.660 -0.043 0.000 0.337 221 W C -0.071 176.433 176.519 -0.026 0.000 1.102 221 W CA -0.022 57.310 57.345 -0.023 0.000 1.224 221 W CB 2.201 31.620 29.460 -0.068 0.000 1.416 221 W HN 0.825 nan 8.180 nan 0.000 0.503 222 S N -0.500 115.346 115.700 0.243 0.000 2.669 222 S HA 0.335 4.780 4.470 -0.042 0.000 0.266 222 S C -0.997 173.701 174.600 0.164 0.000 1.149 222 S CA -1.312 56.987 58.200 0.165 0.000 0.842 222 S CB 1.141 64.410 63.200 0.115 0.000 1.160 222 S HN 0.473 nan 8.310 nan 0.000 0.487 223 E N 0.976 121.263 120.200 0.146 0.000 2.422 223 E HA 0.090 4.415 4.350 -0.042 0.000 0.260 223 E C 1.021 177.677 176.600 0.093 0.000 1.108 223 E CA -0.178 56.301 56.400 0.131 0.000 0.943 223 E CB 0.482 30.250 29.700 0.113 0.000 0.961 223 E HN 0.634 nan 8.360 nan 0.000 0.443 224 K N 2.324 122.775 120.400 0.084 0.000 2.089 224 K HA -0.228 4.067 4.320 -0.042 0.000 0.210 224 K C 1.306 177.935 176.600 0.047 0.000 1.048 224 K CA 1.848 58.171 56.287 0.061 0.000 0.926 224 K CB 0.051 32.587 32.500 0.061 0.000 0.714 224 K HN 0.476 nan 8.250 nan 0.000 0.448 225 E N 0.049 120.278 120.200 0.048 0.000 2.482 225 E HA -0.149 4.176 4.350 -0.042 0.000 0.196 225 E C 1.215 177.834 176.600 0.032 0.000 1.047 225 E CA 0.763 57.183 56.400 0.035 0.000 0.869 225 E CB 0.117 29.835 29.700 0.031 0.000 0.836 225 E HN 0.380 nan 8.360 nan 0.000 0.520 226 Q N 0.147 119.973 119.800 0.042 0.000 2.352 226 Q HA 0.138 4.453 4.340 -0.042 0.000 0.212 226 Q C 2.105 178.134 176.000 0.048 0.000 0.888 226 Q CA 0.162 55.991 55.803 0.044 0.000 0.934 226 Q CB 0.445 29.216 28.738 0.056 0.000 1.093 226 Q HN 0.090 nan 8.270 nan 0.000 0.523 227 V N 0.854 120.795 119.914 0.045 0.000 2.287 227 V HA -0.314 3.781 4.120 -0.042 0.000 0.248 227 V C 2.158 178.270 176.094 0.031 0.000 1.053 227 V CA 2.316 64.639 62.300 0.039 0.000 1.027 227 V CB -0.411 31.422 31.823 0.017 0.000 0.646 227 V HN 0.463 nan 8.190 nan 0.000 0.447 228 E N 0.355 120.567 120.200 0.020 0.000 2.031 228 E HA -0.303 4.021 4.350 -0.042 0.000 0.193 228 E C 2.310 178.925 176.600 0.025 0.000 0.994 228 E CA 1.801 58.212 56.400 0.018 0.000 0.800 228 E CB -0.127 29.575 29.700 0.003 0.000 0.752 228 E HN 0.563 nan 8.360 nan 0.000 0.447 229 K N -0.064 120.341 120.400 0.008 0.000 2.147 229 K HA -0.086 4.209 4.320 -0.042 0.000 0.205 229 K C 2.119 178.701 176.600 -0.029 0.000 1.049 229 K CA 1.583 57.866 56.287 -0.006 0.000 0.936 229 K CB 0.020 32.507 32.500 -0.020 0.000 0.722 229 K HN -0.019 nan 8.250 nan 0.000 0.446 230 S N 0.298 115.989 115.700 -0.016 0.000 2.387 230 S HA -0.060 4.385 4.470 -0.042 0.000 0.226 230 S C 1.975 176.567 174.600 -0.013 0.000 1.026 230 S CA 0.925 59.099 58.200 -0.042 0.000 0.972 230 S CB -0.140 63.167 63.200 0.178 0.000 0.814 230 S HN 0.515 nan 8.310 nan 0.000 0.477 231 A N 0.416 123.267 122.820 0.053 0.000 1.933 231 A HA -0.100 4.195 4.320 -0.042 0.000 0.218 231 A C 1.928 179.538 177.584 0.043 0.000 1.175 231 A CA 1.358 53.438 52.037 0.071 0.000 0.628 231 A CB -0.804 18.229 19.000 0.056 0.000 0.814 231 A HN 0.577 nan 8.150 nan 0.000 0.444 232 Y N 0.318 120.572 120.300 -0.076 0.000 2.133 232 Y HA -0.136 4.389 4.550 -0.042 0.000 0.287 232 Y C 2.349 178.161 175.900 -0.146 0.000 1.134 232 Y CA 2.230 60.281 58.100 -0.082 0.000 1.133 232 Y CB -0.248 38.164 38.460 -0.080 0.000 0.987 232 Y HN 0.379 nan 8.280 nan 0.000 0.502 233 E N -0.364 119.695 120.200 -0.235 0.000 2.153 233 E HA -0.145 4.180 4.350 -0.042 0.000 0.194 233 E C 0.714 176.997 176.600 -0.529 0.000 0.988 233 E CA 1.352 57.452 56.400 -0.500 0.000 0.811 233 E CB -0.316 28.853 29.700 -0.885 0.000 0.746 233 E HN 0.446 nan 8.360 nan 0.000 0.466 234 F N -0.257 119.709 119.950 0.027 0.000 2.684 234 F HA 0.246 4.765 4.527 -0.013 0.000 0.298 234 F C 1.672 177.483 175.800 0.018 0.000 1.120 234 F CA 0.103 58.131 58.000 0.047 0.000 1.332 234 F CB -0.234 38.819 39.000 0.088 0.000 0.986 234 F HN -0.019 nan 8.300 nan 0.000 0.524 235 S N -0.875 114.844 115.700 0.031 0.000 2.507 235 S HA -0.157 4.287 4.470 -0.042 0.000 0.235 235 S C 1.353 175.967 174.600 0.024 0.000 0.988 235 S CA 1.021 59.217 58.200 -0.007 0.000 0.944 235 S CB -0.407 62.708 63.200 -0.142 0.000 0.762 235 S HN 0.534 nan 8.310 nan 0.000 0.526 236 E N 0.703 120.939 120.200 0.060 0.000 2.489 236 E HA 0.050 4.375 4.350 -0.042 0.000 0.193 236 E C 1.472 178.114 176.600 0.069 0.000 1.057 236 E CA 0.508 56.941 56.400 0.056 0.000 0.866 236 E CB -0.200 29.551 29.700 0.086 0.000 0.916 236 E HN 0.517 nan 8.360 nan 0.000 0.500 237 T N 1.277 115.898 114.554 0.112 0.000 2.665 237 T HA -0.252 4.073 4.350 -0.042 0.000 0.268 237 T C 1.803 176.525 174.700 0.037 0.000 1.035 237 T CA 1.849 64.015 62.100 0.109 0.000 1.151 237 T CB -0.139 68.847 68.868 0.197 0.000 0.862 237 T HN 0.176 nan 8.240 nan 0.000 0.438 238 E N 1.520 121.744 120.200 0.039 0.000 2.072 238 E HA -0.110 4.215 4.350 -0.042 0.000 0.191 238 E C 2.339 178.932 176.600 -0.012 0.000 0.985 238 E CA 1.720 58.125 56.400 0.008 0.000 0.801 238 E CB -0.430 29.283 29.700 0.021 0.000 0.750 238 E HN 0.566 nan 8.360 nan 0.000 0.452 239 S N -0.488 115.207 115.700 -0.008 0.000 2.423 239 S HA -0.145 4.299 4.470 -0.042 0.000 0.231 239 S C 2.086 176.665 174.600 -0.035 0.000 1.014 239 S CA 1.218 59.403 58.200 -0.025 0.000 0.965 239 S CB -0.338 62.840 63.200 -0.035 0.000 0.785 239 S HN 0.271 nan 8.310 nan 0.000 0.495 240 M N 0.614 120.198 119.600 -0.027 0.000 2.254 240 M HA 0.152 4.607 4.480 -0.042 0.000 0.265 240 M C 1.968 178.238 176.300 -0.050 0.000 1.066 240 M CA 1.083 56.365 55.300 -0.030 0.000 1.123 240 M CB -0.444 32.155 32.600 -0.001 0.000 1.388 240 M HN 0.304 nan 8.290 nan 0.000 0.425 241 L N -0.309 120.867 121.223 -0.079 0.000 2.141 241 L HA -0.186 4.129 4.340 -0.042 0.000 0.209 241 L C 2.392 179.253 176.870 -0.016 0.000 1.094 241 L CA 1.184 55.974 54.840 -0.084 0.000 0.763 241 L CB -0.475 41.469 42.059 -0.191 0.000 0.908 241 L HN 0.214 nan 8.230 nan 0.000 0.437 242 K N 0.243 120.629 120.400 -0.024 0.000 2.057 242 K HA -0.140 4.155 4.320 -0.042 0.000 0.207 242 K C 2.069 178.651 176.600 -0.031 0.000 1.049 242 K CA 1.402 57.683 56.287 -0.010 0.000 0.931 242 K CB -0.186 32.308 32.500 -0.011 0.000 0.714 242 K HN 0.231 nan 8.250 nan 0.000 0.440 243 I N 0.802 121.343 120.570 -0.048 0.000 2.252 243 I HA -0.253 3.892 4.170 -0.042 0.000 0.245 243 I C 2.447 178.487 176.117 -0.128 0.000 1.102 243 I CA 1.110 62.369 61.300 -0.069 0.000 1.385 243 I CB -0.330 37.637 38.000 -0.055 0.000 1.064 243 I HN 0.114 nan 8.210 nan 0.000 0.414 244 A N 0.369 123.098 122.820 -0.153 0.000 1.933 244 A HA -0.219 4.076 4.320 -0.042 0.000 0.218 244 A C 2.246 179.431 177.584 -0.666 0.000 1.175 244 A CA 1.646 53.456 52.037 -0.378 0.000 0.628 244 A CB -0.570 18.299 19.000 -0.219 0.000 0.814 244 A HN 0.442 nan 8.150 nan 0.000 0.444 245 E N -0.587 119.470 120.200 -0.239 0.000 2.058 245 E HA -0.251 4.073 4.350 -0.042 0.000 0.194 245 E C 1.783 178.296 176.600 -0.144 0.000 0.997 245 E CA 1.341 57.707 56.400 -0.056 0.000 0.801 245 E CB -0.229 29.567 29.700 0.161 0.000 0.746 245 E HN 0.697 nan 8.360 nan 0.000 0.450 246 D N 0.022 120.351 120.400 -0.119 0.000 2.123 246 D HA -0.174 4.441 4.640 -0.042 0.000 0.196 246 D C 1.721 177.930 176.300 -0.153 0.000 0.992 246 D CA 0.880 54.820 54.000 -0.101 0.000 0.833 246 D CB 0.112 40.869 40.800 -0.071 0.000 0.954 246 D HN -0.005 nan 8.370 nan 0.000 0.455 247 L N -0.563 120.518 121.223 -0.237 0.000 2.095 247 L HA 0.235 4.550 4.340 -0.042 0.000 0.204 247 L C 2.446 179.118 176.870 -0.330 0.000 1.080 247 L CA 1.820 56.514 54.840 -0.244 0.000 0.759 247 L CB -0.950 40.974 42.059 -0.226 0.000 0.914 247 L HN 0.230 nan 8.230 nan 0.000 0.439 248 G N -2.292 106.116 108.800 -0.654 0.000 2.921 248 G HA2 0.465 4.400 3.960 -0.042 0.000 0.213 248 G HA3 0.465 4.400 3.960 -0.042 0.000 0.213 248 G C 0.661 175.319 174.900 -0.403 0.000 1.143 248 G CA 0.554 45.187 45.100 -0.779 0.000 0.764 248 G HN 0.661 nan 8.290 nan 0.000 0.542 249 G N -0.401 108.277 108.800 -0.203 0.000 2.483 249 G HA2 0.010 3.944 3.960 -0.042 0.000 0.521 249 G HA3 0.010 3.944 3.960 -0.042 0.000 0.521 249 G C -3.082 172.054 174.900 0.393 0.000 1.278 249 G CA -0.766 44.401 45.100 0.112 0.000 0.965 249 G HN 0.160 nan 8.290 nan 0.000 0.504 250 P HA 0.262 nan 4.420 nan 0.000 0.266 250 P C -0.620 176.962 177.300 0.470 0.000 1.195 250 P CA 0.137 63.439 63.100 0.335 0.000 0.768 250 P CB 0.228 32.028 31.700 0.167 0.000 0.838 251 Y N 3.936 124.429 120.300 0.321 0.000 2.486 251 Y HA 0.210 4.726 4.550 -0.057 0.000 0.348 251 Y C 1.137 177.036 175.900 -0.002 0.000 1.000 251 Y CA -0.184 57.983 58.100 0.112 0.000 1.253 251 Y CB 0.273 38.852 38.460 0.198 0.000 1.140 251 Y HN 0.178 nan 8.280 nan 0.000 0.526 252 V N 3.412 122.994 119.914 -0.553 0.000 3.649 252 V HA 0.036 4.131 4.120 -0.042 0.000 0.275 252 V C 0.417 176.089 176.094 -0.704 0.000 1.281 252 V CA 0.274 62.229 62.300 -0.576 0.000 1.143 252 V CB -0.873 30.587 31.823 -0.606 0.000 0.892 252 V HN 0.829 nan 8.190 nan 0.000 0.441 253 W N 0.993 121.871 121.300 -0.704 0.000 3.278 253 W HA 0.674 5.353 4.660 0.032 0.000 0.308 253 W C 1.805 178.261 176.519 -0.106 0.000 1.253 253 W CA 0.549 57.631 57.345 -0.438 0.000 1.759 253 W CB 0.157 29.282 29.460 -0.559 0.000 1.093 253 W HN 0.500 nan 8.180 nan 0.000 0.648 254 G N 0.756 109.664 108.800 0.179 0.000 4.163 254 G HA2 -0.385 3.549 3.960 -0.042 0.000 0.300 254 G HA3 -0.385 3.549 3.960 -0.042 0.000 0.300 254 G C 0.184 175.326 174.900 0.403 0.000 1.488 254 G CA 0.444 45.691 45.100 0.244 0.000 1.052 254 G HN 0.196 nan 8.290 nan 0.000 0.687 255 Q N 0.072 120.094 119.800 0.371 0.000 2.235 255 Q HA 0.683 4.998 4.340 -0.042 0.000 0.250 255 Q C -1.200 175.078 176.000 0.464 0.000 0.909 255 Q CA -0.686 55.326 55.803 0.348 0.000 0.910 255 Q CB 1.057 29.938 28.738 0.239 0.000 1.223 255 Q HN 0.633 nan 8.270 nan 0.000 0.432 256 Y N 3.429 123.852 120.300 0.206 0.000 2.712 256 Y HA 0.375 4.887 4.550 -0.063 0.000 0.328 256 Y C -1.250 174.721 175.900 0.118 0.000 0.995 256 Y CA -0.729 57.451 58.100 0.133 0.000 1.283 256 Y CB 0.569 38.975 38.460 -0.089 0.000 1.092 256 Y HN 0.643 nan 8.280 nan 0.000 0.519 257 D N 4.097 124.338 120.400 -0.265 0.000 2.385 257 D HA 0.517 5.132 4.640 -0.042 0.000 0.254 257 D C -0.910 175.226 176.300 -0.274 0.000 1.053 257 D CA -0.253 53.684 54.000 -0.104 0.000 0.992 257 D CB 2.022 42.929 40.800 0.179 0.000 1.145 257 D HN 0.501 nan 8.370 nan 0.000 0.523 258 L N 0.934 122.130 121.223 -0.045 0.000 2.365 258 L HA 0.478 4.793 4.340 -0.042 0.000 0.273 258 L C -1.015 175.882 176.870 0.045 0.000 1.000 258 L CA -1.026 53.766 54.840 -0.081 0.000 0.819 258 L CB 1.932 43.932 42.059 -0.098 0.000 1.284 258 L HN 0.114 nan 8.230 nan 0.000 0.418 259 L N 3.911 125.086 121.223 -0.080 0.000 2.333 259 L HA 0.611 4.926 4.340 -0.042 0.000 0.280 259 L C -0.955 175.787 176.870 -0.214 0.000 1.004 259 L CA -0.332 54.416 54.840 -0.154 0.000 0.820 259 L CB 1.866 43.617 42.059 -0.512 0.000 1.247 259 L HN 0.260 nan 8.230 nan 0.000 0.416 260 V N 6.361 126.228 119.914 -0.078 0.000 2.364 260 V HA 0.354 4.449 4.120 -0.042 0.000 0.272 260 V C 0.467 176.473 176.094 -0.146 0.000 1.036 260 V CA -0.415 61.846 62.300 -0.064 0.000 0.880 260 V CB 0.913 32.804 31.823 0.113 0.000 0.991 260 V HN 0.679 nan 8.190 nan 0.000 0.460 261 L N 7.330 128.385 121.223 -0.281 0.000 2.479 261 L HA 0.467 4.782 4.340 -0.042 0.000 0.249 261 L C -1.992 174.744 176.870 -0.223 0.000 1.178 261 L CA -1.373 53.257 54.840 -0.350 0.000 0.811 261 L CB 0.265 41.901 42.059 -0.705 0.000 1.187 261 L HN 0.434 nan 8.230 nan 0.000 0.480 262 P HA 0.156 nan 4.420 nan 0.000 0.275 262 P C -2.307 174.960 177.300 -0.054 0.000 1.266 262 P CA -1.123 61.858 63.100 -0.198 0.000 0.793 262 P CB -0.061 31.458 31.700 -0.302 0.000 1.074 263 P HA -0.042 nan 4.420 nan 0.000 0.237 263 P C 0.762 178.113 177.300 0.085 0.000 1.178 263 P CA 0.942 64.073 63.100 0.052 0.000 0.766 263 P CB -0.342 31.390 31.700 0.054 0.000 0.876 264 S N -1.825 113.953 115.700 0.130 0.000 2.631 264 S HA 0.057 4.502 4.470 -0.042 0.000 0.217 264 S C 0.389 175.123 174.600 0.224 0.000 0.958 264 S CA -0.564 57.752 58.200 0.192 0.000 0.920 264 S CB -1.205 62.156 63.200 0.269 0.000 0.776 264 S HN -0.040 nan 8.310 nan 0.000 0.517 265 F N 4.392 124.298 119.950 -0.074 0.000 2.543 265 F HA 0.350 4.801 4.527 -0.128 0.000 0.375 265 F C -1.902 173.782 175.800 -0.193 0.000 1.075 265 F CA -2.615 55.255 58.000 -0.216 0.000 1.225 265 F CB 0.933 39.705 39.000 -0.379 0.000 1.099 265 F HN -0.011 nan 8.300 nan 0.000 0.561 266 P HA -0.077 nan 4.420 nan 0.000 0.229 266 P C -0.908 175.666 177.300 -1.210 0.000 1.160 266 P CA 1.388 63.904 63.100 -0.973 0.000 0.777 266 P CB 0.008 31.040 31.700 -1.113 0.000 0.814 267 Y N -1.816 117.812 120.300 -1.120 0.000 2.621 267 Y HA 0.559 5.119 4.550 0.017 0.000 0.334 267 Y C 2.121 177.816 175.900 -0.341 0.000 1.074 267 Y CA -0.537 57.165 58.100 -0.665 0.000 1.149 267 Y CB 0.398 38.516 38.460 -0.570 0.000 1.302 267 Y HN -0.309 nan 8.280 nan 0.000 0.501 268 G N -0.089 108.698 108.800 -0.022 0.000 2.402 268 G HA2 0.304 4.239 3.960 -0.042 0.000 0.216 268 G HA3 0.304 4.239 3.960 -0.042 0.000 0.216 268 G C 0.324 175.356 174.900 0.219 0.000 1.162 268 G CA 0.869 45.993 45.100 0.040 0.000 0.777 268 G HN 0.915 nan 8.290 nan 0.000 0.539 269 G N -1.402 107.562 108.800 0.273 0.000 2.720 269 G HA2 0.523 4.458 3.960 -0.042 0.000 0.295 269 G HA3 0.523 4.458 3.960 -0.042 0.000 0.295 269 G C -1.699 173.395 174.900 0.323 0.000 1.437 269 G CA -0.685 44.616 45.100 0.335 0.000 0.886 269 G HN 0.333 nan 8.290 nan 0.000 0.509 270 M N 1.765 121.555 119.600 0.316 0.000 2.183 270 M HA 0.363 4.817 4.480 -0.042 0.000 0.277 270 M C 0.137 176.471 176.300 0.057 0.000 0.995 270 M CA -0.837 54.560 55.300 0.161 0.000 0.969 270 M CB 1.810 34.530 32.600 0.200 0.000 1.659 270 M HN 0.533 nan 8.290 nan 0.000 0.462 271 E N 2.538 122.766 120.200 0.047 0.000 2.975 271 E HA 0.028 4.353 4.350 -0.042 0.000 0.301 271 E C -1.131 175.393 176.600 -0.126 0.000 1.554 271 E CA 0.124 56.548 56.400 0.041 0.000 1.716 271 E CB -1.140 28.610 29.700 0.083 0.000 1.365 271 E HN 0.805 nan 8.360 nan 0.000 0.469 272 N N 3.131 121.707 118.700 -0.207 0.000 2.513 272 N HA 0.104 4.819 4.740 -0.042 0.000 0.268 272 N C -2.441 172.892 175.510 -0.294 0.000 1.180 272 N CA -1.267 51.593 53.050 -0.316 0.000 0.948 272 N CB 0.603 38.794 38.487 -0.493 0.000 1.083 272 N HN 0.211 nan 8.380 nan 0.000 0.455 273 P HA -0.053 nan 4.420 nan 0.000 0.264 273 P C 0.031 177.194 177.300 -0.229 0.000 1.193 273 P CA 0.025 62.813 63.100 -0.520 0.000 0.763 273 P CB 0.421 31.676 31.700 -0.742 0.000 0.810 274 C N 1.024 120.245 119.300 -0.131 0.000 5.467 274 C HA -0.197 4.238 4.460 -0.042 0.000 0.269 274 C C 0.441 175.395 174.990 -0.060 0.000 1.868 274 C CA 0.660 59.689 59.018 0.019 0.000 1.676 274 C CB -2.428 25.354 27.740 0.070 0.000 2.513 274 C HN 0.657 nan 8.230 nan 0.000 0.533 275 L N 1.098 122.246 121.223 -0.125 0.000 2.487 275 L HA 0.412 4.727 4.340 -0.042 0.000 0.261 275 L C 0.114 176.964 176.870 -0.033 0.000 1.223 275 L CA 0.416 55.204 54.840 -0.086 0.000 0.883 275 L CB 0.542 42.606 42.059 0.009 0.000 1.065 275 L HN 0.182 nan 8.230 nan 0.000 0.488 276 T N 3.438 117.892 114.554 -0.166 0.000 2.908 276 T HA 0.234 4.559 4.350 -0.042 0.000 0.301 276 T C -0.151 174.655 174.700 0.177 0.000 1.019 276 T CA 0.728 62.818 62.100 -0.018 0.000 1.152 276 T CB -0.122 68.728 68.868 -0.030 0.000 0.966 276 T HN 0.131 nan 8.240 nan 0.000 0.540 277 F N 3.693 123.532 119.950 -0.185 0.000 2.411 277 F HA 0.495 5.057 4.527 0.059 0.000 0.350 277 F C 0.562 176.216 175.800 -0.244 0.000 1.114 277 F CA -1.595 56.191 58.000 -0.356 0.000 1.135 277 F CB 0.627 39.244 39.000 -0.638 0.000 1.120 277 F HN 0.278 nan 8.300 nan 0.000 0.495 278 V N -0.252 119.584 119.914 -0.130 0.000 3.001 278 V HA 0.669 4.764 4.120 -0.042 0.000 0.314 278 V C -0.110 176.004 176.094 0.035 0.000 1.099 278 V CA -0.883 61.424 62.300 0.012 0.000 0.989 278 V CB 1.428 33.201 31.823 -0.083 0.000 1.040 278 V HN 0.703 nan 8.190 nan 0.000 0.434 279 T N 2.907 117.601 114.554 0.232 0.000 2.907 279 T HA 0.377 4.701 4.350 -0.042 0.000 0.298 279 T C -1.080 173.717 174.700 0.162 0.000 1.017 279 T CA -0.921 61.309 62.100 0.216 0.000 1.118 279 T CB 1.215 70.192 68.868 0.181 0.000 0.948 279 T HN 0.842 nan 8.240 nan 0.000 0.531 280 P HA -0.029 nan 4.420 nan 0.000 0.230 280 P C 1.246 178.635 177.300 0.148 0.000 1.158 280 P CA 0.831 64.011 63.100 0.133 0.000 0.769 280 P CB -0.360 31.386 31.700 0.076 0.000 0.807 281 T N -3.063 111.585 114.554 0.158 0.000 3.155 281 T HA 0.014 4.338 4.350 -0.042 0.000 0.264 281 T C 1.639 176.463 174.700 0.207 0.000 1.160 281 T CA 0.367 62.579 62.100 0.187 0.000 1.075 281 T CB -1.073 67.962 68.868 0.278 0.000 0.921 281 T HN 0.085 nan 8.240 nan 0.000 0.533 282 L N -0.084 121.278 121.223 0.232 0.000 2.554 282 L HA 0.318 4.633 4.340 -0.042 0.000 0.226 282 L C 0.973 177.964 176.870 0.202 0.000 1.137 282 L CA 0.235 55.240 54.840 0.275 0.000 0.863 282 L CB -0.262 42.051 42.059 0.424 0.000 0.985 282 L HN 0.315 nan 8.230 nan 0.000 0.451 283 L N 0.928 122.233 121.223 0.137 0.000 2.391 283 L HA 0.162 4.477 4.340 -0.042 0.000 0.249 283 L C 1.527 178.414 176.870 0.028 0.000 1.308 283 L CA -0.385 54.473 54.840 0.031 0.000 1.209 283 L CB 0.290 42.367 42.059 0.029 0.000 1.401 283 L HN 0.085 nan 8.230 nan 0.000 0.416 284 A N 1.010 123.850 122.820 0.033 0.000 2.206 284 A HA 0.263 4.557 4.320 -0.042 0.000 0.211 284 A C 1.881 179.473 177.584 0.014 0.000 1.158 284 A CA 0.828 52.880 52.037 0.026 0.000 0.761 284 A CB -0.140 18.876 19.000 0.027 0.000 0.801 284 A HN 0.819 nan 8.150 nan 0.000 0.473 285 G N 0.063 108.874 108.800 0.017 0.000 2.225 285 G HA2 -0.313 3.622 3.960 -0.042 0.000 0.254 285 G HA3 -0.313 3.622 3.960 -0.042 0.000 0.254 285 G C 0.335 175.301 174.900 0.110 0.000 0.988 285 G CA 1.017 46.129 45.100 0.021 0.000 0.625 285 G HN 0.990 nan 8.290 nan 0.000 0.527 286 D N -0.717 119.752 120.400 0.114 0.000 2.538 286 D HA 0.231 4.846 4.640 -0.042 0.000 0.241 286 D C 0.938 177.294 176.300 0.093 0.000 1.297 286 D CA 0.476 54.562 54.000 0.143 0.000 0.804 286 D CB -0.461 40.371 40.800 0.054 0.000 1.122 286 D HN 0.500 nan 8.370 nan 0.000 0.519 287 K N -0.258 120.180 120.400 0.063 0.000 3.500 287 K HA -0.223 4.072 4.320 -0.042 0.000 0.313 287 K C 1.201 177.859 176.600 0.097 0.000 1.338 287 K CA 1.068 57.382 56.287 0.045 0.000 0.963 287 K CB -2.284 30.217 32.500 0.002 0.000 1.267 287 K HN 0.308 nan 8.250 nan 0.000 0.448 288 S N 0.479 116.214 115.700 0.058 0.000 2.447 288 S HA -0.051 4.394 4.470 -0.042 0.000 0.233 288 S C 1.371 176.066 174.600 0.158 0.000 1.006 288 S CA 0.778 58.999 58.200 0.036 0.000 0.957 288 S CB -0.084 63.008 63.200 -0.180 0.000 0.773 288 S HN 0.408 nan 8.310 nan 0.000 0.507 289 L N 2.451 123.776 121.223 0.169 0.000 2.685 289 L HA 0.246 4.561 4.340 -0.042 0.000 0.233 289 L C 2.024 179.062 176.870 0.279 0.000 1.173 289 L CA 0.315 55.288 54.840 0.222 0.000 0.961 289 L CB -0.315 41.863 42.059 0.199 0.000 1.217 289 L HN 0.449 nan 8.230 nan 0.000 0.478 290 S N -0.577 115.304 115.700 0.303 0.000 2.555 290 S HA -0.144 4.301 4.470 -0.042 0.000 0.230 290 S C 1.730 176.508 174.600 0.295 0.000 0.978 290 S CA 0.720 59.119 58.200 0.331 0.000 0.934 290 S CB -0.496 62.901 63.200 0.327 0.000 0.766 290 S HN 0.659 nan 8.310 nan 0.000 0.533 291 N N 2.132 121.006 118.700 0.290 0.000 2.289 291 N HA -0.111 4.604 4.740 -0.042 0.000 0.184 291 N C 1.479 177.126 175.510 0.229 0.000 1.016 291 N CA 1.340 54.545 53.050 0.258 0.000 0.872 291 N CB -0.756 37.871 38.487 0.235 0.000 0.973 291 N HN 0.414 nan 8.380 nan 0.000 0.433 292 V N 1.629 121.668 119.914 0.210 0.000 2.343 292 V HA -0.181 3.914 4.120 -0.042 0.000 0.247 292 V C 2.566 178.792 176.094 0.220 0.000 1.051 292 V CA 1.045 63.457 62.300 0.187 0.000 1.036 292 V CB -0.410 31.505 31.823 0.153 0.000 0.654 292 V HN 0.232 nan 8.190 nan 0.000 0.451 293 I N 0.694 121.383 120.570 0.197 0.000 2.315 293 I HA -0.165 3.980 4.170 -0.042 0.000 0.248 293 I C 2.669 178.901 176.117 0.192 0.000 1.117 293 I CA 1.849 63.256 61.300 0.178 0.000 1.404 293 I CB -1.707 36.389 38.000 0.160 0.000 1.071 293 I HN 0.309 nan 8.210 nan 0.000 0.419 294 A N 0.026 122.962 122.820 0.193 0.000 1.930 294 A HA -0.256 4.038 4.320 -0.042 0.000 0.217 294 A C 2.304 179.997 177.584 0.181 0.000 1.175 294 A CA 1.836 53.969 52.037 0.160 0.000 0.627 294 A CB -1.031 18.069 19.000 0.166 0.000 0.815 294 A HN 0.545 nan 8.150 nan 0.000 0.443 295 H N -0.150 118.995 119.070 0.126 0.000 2.293 295 H HA -0.110 4.402 4.556 -0.075 0.000 0.300 295 H C 1.983 177.390 175.328 0.131 0.000 1.082 295 H CA 1.900 58.013 56.048 0.108 0.000 1.308 295 H CB 0.093 29.934 29.762 0.133 0.000 1.375 295 H HN 0.360 nan 8.280 nan 0.000 0.495 296 E N 0.625 121.061 120.200 0.393 0.000 2.110 296 E HA -0.155 4.170 4.350 -0.042 0.000 0.193 296 E C 2.553 179.339 176.600 0.310 0.000 0.988 296 E CA 1.059 57.706 56.400 0.411 0.000 0.804 296 E CB -0.357 29.577 29.700 0.391 0.000 0.745 296 E HN 0.617 nan 8.360 nan 0.000 0.458 297 I N 1.249 121.939 120.570 0.200 0.000 2.151 297 I HA -0.306 3.838 4.170 -0.042 0.000 0.243 297 I C 2.314 178.585 176.117 0.257 0.000 1.080 297 I CA 1.253 62.585 61.300 0.052 0.000 1.339 297 I CB -0.274 37.653 38.000 -0.120 0.000 1.039 297 I HN -0.024 nan 8.210 nan 0.000 0.409 298 S N -0.648 115.173 115.700 0.203 0.000 2.402 298 S HA -0.229 4.216 4.470 -0.042 0.000 0.233 298 S C 1.895 176.658 174.600 0.271 0.000 1.030 298 S CA 1.067 59.413 58.200 0.243 0.000 1.003 298 S CB -0.516 62.698 63.200 0.023 0.000 0.813 298 S HN 0.436 nan 8.310 nan 0.000 0.477 299 H N 1.147 120.312 119.070 0.159 0.000 2.489 299 H HA 0.084 4.641 4.556 0.003 0.000 0.293 299 H C 2.222 177.586 175.328 0.060 0.000 1.066 299 H CA 0.958 57.066 56.048 0.101 0.000 1.305 299 H CB -0.332 29.471 29.762 0.068 0.000 1.386 299 H HN 0.311 nan 8.280 nan 0.000 0.551 300 S N -0.362 115.422 115.700 0.140 0.000 2.440 300 S HA -0.149 4.296 4.470 -0.042 0.000 0.238 300 S C 1.617 176.052 174.600 -0.275 0.000 1.010 300 S CA 0.745 58.832 58.200 -0.189 0.000 0.972 300 S CB -0.014 62.997 63.200 -0.315 0.000 0.774 300 S HN 0.551 nan 8.310 nan 0.000 0.501 301 W N 0.955 122.356 121.300 0.168 0.000 3.103 301 W HA 0.147 4.783 4.660 -0.040 0.000 0.258 301 W C 0.805 177.361 176.519 0.061 0.000 1.001 301 W CA 0.356 57.759 57.345 0.097 0.000 1.940 301 W CB -1.122 28.381 29.460 0.071 0.000 1.116 301 W HN 0.158 nan 8.180 nan 0.000 0.600 302 T N -0.425 114.333 114.554 0.340 0.000 2.875 302 T HA 0.575 4.900 4.350 -0.042 0.000 0.307 302 T C 0.603 175.459 174.700 0.259 0.000 1.013 302 T CA 0.601 62.836 62.100 0.224 0.000 0.970 302 T CB 0.744 69.755 68.868 0.239 0.000 0.986 302 T HN 0.402 nan 8.240 nan 0.000 0.536 303 G N 4.417 113.329 108.800 0.186 0.000 3.426 303 G HA2 -0.239 3.696 3.960 -0.042 0.000 0.196 303 G HA3 -0.239 3.696 3.960 -0.042 0.000 0.196 303 G C 0.919 175.894 174.900 0.125 0.000 1.763 303 G CA -0.162 45.074 45.100 0.226 0.000 1.210 303 G HN 0.534 nan 8.290 nan 0.000 0.472 304 N N 0.768 119.521 118.700 0.087 0.000 2.446 304 N HA 0.297 5.012 4.740 -0.042 0.000 0.179 304 N C 2.042 177.649 175.510 0.162 0.000 1.054 304 N CA 0.820 53.886 53.050 0.027 0.000 0.905 304 N CB 0.161 38.526 38.487 -0.204 0.000 0.973 304 N HN 0.490 nan 8.380 nan 0.000 0.448 305 L N -0.313 120.948 121.223 0.064 0.000 2.416 305 L HA 0.214 4.529 4.340 -0.042 0.000 0.188 305 L C 0.094 176.866 176.870 -0.163 0.000 1.145 305 L CA 0.324 55.090 54.840 -0.123 0.000 0.826 305 L CB 0.038 41.954 42.059 -0.239 0.000 1.064 305 L HN -0.169 nan 8.230 nan 0.000 0.490 306 V N 1.063 120.889 119.914 -0.147 0.000 2.432 306 V HA 0.207 4.302 4.120 -0.042 0.000 0.271 306 V C -0.212 175.818 176.094 -0.107 0.000 1.046 306 V CA -0.043 62.146 62.300 -0.185 0.000 0.945 306 V CB 0.880 32.500 31.823 -0.338 0.000 0.992 306 V HN 0.288 nan 8.190 nan 0.000 0.471 307 T N 4.753 119.244 114.554 -0.104 0.000 2.863 307 T HA 0.330 4.654 4.350 -0.042 0.000 0.285 307 T C 0.036 174.661 174.700 -0.126 0.000 1.009 307 T CA -0.758 61.308 62.100 -0.056 0.000 0.989 307 T CB 1.011 69.874 68.868 -0.008 0.000 1.004 307 T HN 0.857 nan 8.240 nan 0.000 0.455 308 N N 2.501 121.125 118.700 -0.128 0.000 2.411 308 N HA 0.005 4.720 4.740 -0.042 0.000 0.261 308 N C 0.913 176.279 175.510 -0.240 0.000 1.248 308 N CA -0.382 52.564 53.050 -0.174 0.000 0.885 308 N CB 1.268 39.694 38.487 -0.102 0.000 1.062 308 N HN 0.572 nan 8.380 nan 0.000 0.471 309 K N 1.089 121.366 120.400 -0.205 0.000 2.097 309 K HA -0.124 4.171 4.320 -0.042 0.000 0.206 309 K C 0.700 177.182 176.600 -0.198 0.000 1.049 309 K CA 1.541 57.717 56.287 -0.185 0.000 0.933 309 K CB 0.038 32.440 32.500 -0.163 0.000 0.717 309 K HN 0.875 nan 8.250 nan 0.000 0.442 310 T N -5.313 109.167 114.554 -0.125 0.000 2.812 310 T HA 0.213 4.538 4.350 -0.042 0.000 0.294 310 T C -0.126 174.477 174.700 -0.162 0.000 1.159 310 T CA -0.923 61.072 62.100 -0.176 0.000 1.008 310 T CB 0.256 69.151 68.868 0.045 0.000 1.289 310 T HN 0.272 nan 8.240 nan 0.000 0.514 311 W N 0.150 121.480 121.300 0.049 0.000 2.937 311 W HA 0.174 4.796 4.660 -0.064 0.000 0.245 311 W C 1.245 177.781 176.519 0.028 0.000 1.306 311 W CA -0.158 57.184 57.345 -0.004 0.000 1.470 311 W CB -0.097 29.278 29.460 -0.141 0.000 1.132 311 W HN 0.714 nan 8.180 nan 0.000 0.675 312 D N -1.064 119.428 120.400 0.153 0.000 2.221 312 D HA -0.156 4.459 4.640 -0.042 0.000 0.204 312 D C 1.384 177.601 176.300 -0.138 0.000 0.982 312 D CA 1.324 55.301 54.000 -0.038 0.000 0.857 312 D CB -0.264 40.416 40.800 -0.200 0.000 0.934 312 D HN 0.336 nan 8.370 nan 0.000 0.475 313 H N -1.166 118.045 119.070 0.234 0.000 2.528 313 H HA 0.064 4.593 4.556 -0.045 0.000 0.282 313 H C 1.104 176.514 175.328 0.136 0.000 1.097 313 H CA -0.405 55.758 56.048 0.192 0.000 1.121 313 H CB -0.101 29.686 29.762 0.041 0.000 1.590 313 H HN 0.047 nan 8.280 nan 0.000 0.553 314 F N 2.569 122.631 119.950 0.186 0.000 2.176 314 F HA -0.306 4.179 4.527 -0.070 0.000 0.301 314 F C 2.352 178.231 175.800 0.132 0.000 1.071 314 F CA 1.471 59.591 58.000 0.200 0.000 1.289 314 F CB -0.344 38.818 39.000 0.270 0.000 1.028 314 F HN 0.421 nan 8.300 nan 0.000 0.494 315 W N 0.628 121.942 121.300 0.023 0.000 2.374 315 W HA -0.203 4.434 4.660 -0.039 0.000 0.288 315 W C 1.654 178.124 176.519 -0.082 0.000 1.218 315 W CA 1.160 58.437 57.345 -0.114 0.000 1.245 315 W CB -1.452 27.986 29.460 -0.038 0.000 1.126 315 W HN 0.125 nan 8.180 nan 0.000 0.545 316 L N 1.448 122.113 121.223 -0.929 0.000 2.042 316 L HA -0.281 4.034 4.340 -0.042 0.000 0.210 316 L C 2.488 179.204 176.870 -0.257 0.000 1.076 316 L CA 2.032 56.359 54.840 -0.855 0.000 0.749 316 L CB -1.194 40.447 42.059 -0.697 0.000 0.893 316 L HN 0.006 nan 8.230 nan 0.000 0.432 317 N N -0.397 118.195 118.700 -0.180 0.000 2.028 317 N HA -0.164 4.551 4.740 -0.042 0.000 0.194 317 N C 1.853 177.344 175.510 -0.032 0.000 1.050 317 N CA 1.235 54.270 53.050 -0.026 0.000 0.848 317 N CB -0.053 38.451 38.487 0.028 0.000 1.038 317 N HN 0.213 nan 8.380 nan 0.000 0.423 318 E N -0.473 119.545 120.200 -0.303 0.000 2.158 318 E HA 0.058 4.383 4.350 -0.042 0.000 0.191 318 E C 2.004 178.572 176.600 -0.054 0.000 0.982 318 E CA 0.674 56.877 56.400 -0.328 0.000 0.823 318 E CB -0.552 28.479 29.700 -1.116 0.000 0.766 318 E HN 0.420 nan 8.360 nan 0.000 0.468 319 G N 0.607 109.435 108.800 0.047 0.000 2.404 319 G HA2 -0.247 3.687 3.960 -0.042 0.000 0.215 319 G HA3 -0.247 3.687 3.960 -0.042 0.000 0.215 319 G C 1.250 176.276 174.900 0.211 0.000 1.174 319 G CA 0.788 46.021 45.100 0.222 0.000 0.780 319 G HN 0.307 nan 8.290 nan 0.000 0.537 320 H N -0.108 119.037 119.070 0.124 0.000 2.423 320 H HA 0.044 4.573 4.556 -0.045 0.000 0.297 320 H C 2.855 178.308 175.328 0.209 0.000 1.075 320 H CA 1.672 57.837 56.048 0.194 0.000 1.342 320 H CB -0.048 29.791 29.762 0.129 0.000 1.395 320 H HN 0.273 nan 8.280 nan 0.000 0.530 321 T N -0.425 114.208 114.554 0.132 0.000 2.812 321 T HA -0.096 4.229 4.350 -0.042 0.000 0.264 321 T C 2.254 176.936 174.700 -0.030 0.000 1.042 321 T CA 1.163 63.180 62.100 -0.139 0.000 1.140 321 T CB -0.308 68.109 68.868 -0.752 0.000 0.870 321 T HN 0.097 nan 8.240 nan 0.000 0.445 322 V N 0.549 120.558 119.914 0.159 0.000 2.515 322 V HA -0.149 3.946 4.120 -0.042 0.000 0.250 322 V C 1.989 178.259 176.094 0.294 0.000 1.058 322 V CA 1.407 63.863 62.300 0.260 0.000 1.064 322 V CB -0.721 31.280 31.823 0.296 0.000 0.675 322 V HN 0.508 nan 8.190 nan 0.000 0.461 323 Y N 0.196 120.720 120.300 0.373 0.000 2.181 323 Y HA -0.200 4.322 4.550 -0.046 0.000 0.288 323 Y C 2.194 178.284 175.900 0.316 0.000 1.146 323 Y CA 1.667 60.028 58.100 0.435 0.000 1.164 323 Y CB -0.036 38.641 38.460 0.361 0.000 0.982 323 Y HN 0.135 nan 8.280 nan 0.000 0.515 324 L N -0.181 121.230 121.223 0.313 0.000 2.095 324 L HA -0.141 4.174 4.340 -0.042 0.000 0.204 324 L C 2.516 179.450 176.870 0.107 0.000 1.080 324 L CA 1.536 56.501 54.840 0.209 0.000 0.759 324 L CB -0.619 41.549 42.059 0.183 0.000 0.914 324 L HN 0.285 nan 8.230 nan 0.000 0.439 325 E N 0.869 121.119 120.200 0.084 0.000 2.086 325 E HA -0.300 4.025 4.350 -0.042 0.000 0.200 325 E C 2.232 178.862 176.600 0.051 0.000 1.012 325 E CA 1.670 58.124 56.400 0.090 0.000 0.812 325 E CB 0.028 29.815 29.700 0.145 0.000 0.743 325 E HN 0.401 nan 8.360 nan 0.000 0.453 326 R N -0.885 119.590 120.500 -0.041 0.000 2.115 326 R HA -0.070 4.245 4.340 -0.042 0.000 0.230 326 R C 2.533 178.746 176.300 -0.146 0.000 1.111 326 R CA 1.092 57.105 56.100 -0.144 0.000 0.976 326 R CB -0.263 29.856 30.300 -0.302 0.000 0.870 326 R HN 0.367 nan 8.270 nan 0.000 0.445 327 H N 0.701 119.724 119.070 -0.078 0.000 2.363 327 H HA -0.014 4.516 4.556 -0.044 0.000 0.301 327 H C 2.199 177.527 175.328 0.000 0.000 1.074 327 H CA 1.313 57.331 56.048 -0.050 0.000 1.354 327 H CB -0.050 29.664 29.762 -0.080 0.000 1.397 327 H HN 0.130 nan 8.280 nan 0.000 0.516 328 I N 0.005 120.650 120.570 0.126 0.000 2.151 328 I HA -0.340 3.805 4.170 -0.042 0.000 0.243 328 I C 2.737 178.897 176.117 0.072 0.000 1.080 328 I CA 1.168 62.510 61.300 0.070 0.000 1.339 328 I CB -0.356 37.679 38.000 0.057 0.000 1.039 328 I HN 0.217 nan 8.210 nan 0.000 0.409 329 C N 0.799 120.184 119.300 0.141 0.000 2.429 329 C HA -0.100 4.335 4.460 -0.042 0.000 0.277 329 C C 2.996 178.172 174.990 0.310 0.000 1.262 329 C CA 1.003 60.191 59.018 0.284 0.000 1.733 329 C CB -1.801 26.153 27.740 0.357 0.000 2.010 329 C HN 0.695 nan 8.230 nan 0.000 0.483 330 G N -0.043 108.886 108.800 0.215 0.000 2.440 330 G HA2 -0.198 3.737 3.960 -0.042 0.000 0.218 330 G HA3 -0.198 3.737 3.960 -0.042 0.000 0.218 330 G C 1.847 176.834 174.900 0.145 0.000 1.154 330 G CA 0.405 45.632 45.100 0.212 0.000 0.767 330 G HN 0.479 nan 8.290 nan 0.000 0.552 331 R N -0.353 120.200 120.500 0.088 0.000 2.115 331 R HA 0.126 4.441 4.340 -0.042 0.000 0.230 331 R C 2.584 178.832 176.300 -0.088 0.000 1.111 331 R CA 0.574 56.685 56.100 0.017 0.000 0.976 331 R CB -0.478 29.821 30.300 -0.001 0.000 0.870 331 R HN 0.383 nan 8.270 nan 0.000 0.445 332 L N -1.010 120.084 121.223 -0.215 0.000 2.131 332 L HA -0.049 4.266 4.340 -0.042 0.000 0.206 332 L C 1.054 177.501 176.870 -0.706 0.000 1.087 332 L CA 1.139 55.626 54.840 -0.589 0.000 0.767 332 L CB 0.043 41.499 42.059 -1.005 0.000 0.917 332 L HN 0.077 nan 8.230 nan 0.000 0.441 333 F N -1.043 118.924 119.950 0.028 0.000 2.746 333 F HA 0.475 4.974 4.527 -0.046 0.000 0.320 333 F C 0.827 176.635 175.800 0.013 0.000 1.097 333 F CA 0.016 57.986 58.000 -0.050 0.000 1.195 333 F CB 0.524 39.374 39.000 -0.250 0.000 1.056 333 F HN -0.040 nan 8.300 nan 0.000 0.562 334 G N 0.898 109.820 108.800 0.204 0.000 2.576 334 G HA2 -0.106 3.829 3.960 -0.042 0.000 0.686 334 G HA3 -0.106 3.829 3.960 -0.042 0.000 0.686 334 G C 0.052 175.089 174.900 0.227 0.000 1.242 334 G CA -0.353 44.853 45.100 0.176 0.000 0.819 334 G HN 0.048 nan 8.290 nan 0.000 0.655 335 E N 0.326 120.635 120.200 0.182 0.000 2.153 335 E HA -0.034 4.291 4.350 -0.042 0.000 0.194 335 E C 2.226 178.966 176.600 0.233 0.000 0.988 335 E CA 2.078 58.602 56.400 0.208 0.000 0.811 335 E CB -0.099 29.695 29.700 0.157 0.000 0.746 335 E HN 0.583 nan 8.360 nan 0.000 0.466 336 K N -0.931 119.580 120.400 0.184 0.000 2.209 336 K HA -0.122 4.173 4.320 -0.042 0.000 0.204 336 K C 1.788 178.573 176.600 0.308 0.000 1.048 336 K CA 1.139 57.544 56.287 0.195 0.000 0.940 336 K CB -0.241 32.345 32.500 0.143 0.000 0.729 336 K HN 0.172 nan 8.250 nan 0.000 0.451 337 F N 1.560 121.597 119.950 0.145 0.000 2.187 337 F HA -0.045 4.455 4.527 -0.044 0.000 0.295 337 F C 2.381 178.296 175.800 0.191 0.000 1.091 337 F CA 1.036 59.113 58.000 0.127 0.000 1.308 337 F CB -0.084 38.951 39.000 0.059 0.000 1.030 337 F HN -0.166 nan 8.300 nan 0.000 0.487 338 R N -0.578 120.028 120.500 0.176 0.000 2.119 338 R HA -0.234 4.081 4.340 -0.042 0.000 0.246 338 R C 2.387 178.689 176.300 0.003 0.000 1.146 338 R CA 2.215 58.330 56.100 0.024 0.000 0.962 338 R CB -0.720 29.614 30.300 0.057 0.000 0.863 338 R HN 0.442 nan 8.270 nan 0.000 0.442 339 H N -1.220 117.894 119.070 0.073 0.000 2.326 339 H HA -0.160 4.372 4.556 -0.041 0.000 0.301 339 H C 1.995 177.403 175.328 0.134 0.000 1.081 339 H CA 1.677 57.827 56.048 0.170 0.000 1.334 339 H CB -0.279 29.637 29.762 0.256 0.000 1.385 339 H HN 0.247 nan 8.280 nan 0.000 0.504 340 F N 2.181 122.163 119.950 0.053 0.000 2.063 340 F HA -0.277 4.223 4.527 -0.044 0.000 0.298 340 F C 2.005 177.675 175.800 -0.217 0.000 1.109 340 F CA 1.995 59.945 58.000 -0.082 0.000 1.212 340 F CB -0.472 38.451 39.000 -0.128 0.000 0.973 340 F HN 0.068 nan 8.300 nan 0.000 0.480 341 N N -0.257 118.287 118.700 -0.260 0.000 2.244 341 N HA -0.099 4.616 4.740 -0.042 0.000 0.183 341 N C 1.927 177.205 175.510 -0.386 0.000 1.016 341 N CA 0.742 53.558 53.050 -0.390 0.000 0.866 341 N CB -0.286 37.954 38.487 -0.412 0.000 0.980 341 N HN 0.414 nan 8.380 nan 0.000 0.430 342 A N 0.947 123.572 122.820 -0.325 0.000 1.873 342 A HA -0.088 4.206 4.320 -0.042 0.000 0.215 342 A C 2.066 179.577 177.584 -0.122 0.000 1.186 342 A CA 0.911 52.792 52.037 -0.261 0.000 0.616 342 A CB -0.661 18.216 19.000 -0.204 0.000 0.823 342 A HN 0.227 nan 8.150 nan 0.000 0.442 343 L N 0.261 121.310 121.223 -0.291 0.000 2.131 343 L HA -0.013 4.302 4.340 -0.042 0.000 0.210 343 L C 2.371 179.020 176.870 -0.368 0.000 1.092 343 L CA 2.034 56.493 54.840 -0.635 0.000 0.759 343 L CB -1.027 40.675 42.059 -0.595 0.000 0.903 343 L HN 0.325 nan 8.230 nan 0.000 0.435 344 G N -0.960 107.590 108.800 -0.416 0.000 2.459 344 G HA2 -0.262 3.673 3.960 -0.042 0.000 0.217 344 G HA3 -0.262 3.673 3.960 -0.042 0.000 0.217 344 G C 1.562 176.346 174.900 -0.192 0.000 1.183 344 G CA 0.629 45.518 45.100 -0.352 0.000 0.776 344 G HN 0.569 nan 8.290 nan 0.000 0.552 345 G N -0.083 108.606 108.800 -0.184 0.000 2.469 345 G HA2 -0.296 3.639 3.960 -0.042 0.000 0.219 345 G HA3 -0.296 3.639 3.960 -0.042 0.000 0.219 345 G C 1.626 176.539 174.900 0.022 0.000 1.150 345 G CA 0.980 46.017 45.100 -0.104 0.000 0.763 345 G HN 0.461 nan 8.290 nan 0.000 0.561 346 W N 2.093 123.332 121.300 -0.102 0.000 2.374 346 W HA -0.042 4.593 4.660 -0.042 0.000 0.288 346 W C 2.171 178.638 176.519 -0.087 0.000 1.218 346 W CA 1.347 58.665 57.345 -0.044 0.000 1.245 346 W CB -0.403 28.999 29.460 -0.096 0.000 1.126 346 W HN 0.213 nan 8.180 nan 0.000 0.545 347 G N 0.659 109.492 108.800 0.054 0.000 2.402 347 G HA2 -0.278 3.657 3.960 -0.042 0.000 0.216 347 G HA3 -0.278 3.657 3.960 -0.042 0.000 0.216 347 G C 1.364 176.201 174.900 -0.106 0.000 1.162 347 G CA 0.866 45.949 45.100 -0.028 0.000 0.777 347 G HN 0.176 nan 8.290 nan 0.000 0.539 348 E N 0.146 120.281 120.200 -0.108 0.000 2.077 348 E HA -0.085 4.240 4.350 -0.042 0.000 0.193 348 E C 2.484 178.987 176.600 -0.162 0.000 0.989 348 E CA 0.449 56.777 56.400 -0.120 0.000 0.800 348 E CB -0.492 29.144 29.700 -0.107 0.000 0.746 348 E HN 0.352 nan 8.360 nan 0.000 0.452 349 L N 1.711 122.810 121.223 -0.206 0.000 1.990 349 L HA -0.249 4.066 4.340 -0.042 0.000 0.213 349 L C 2.183 178.852 176.870 -0.335 0.000 1.072 349 L CA 1.906 56.571 54.840 -0.292 0.000 0.755 349 L CB -0.710 41.081 42.059 -0.447 0.000 0.889 349 L HN 0.086 nan 8.230 nan 0.000 0.432 350 Q N -0.846 118.723 119.800 -0.386 0.000 2.135 350 Q HA -0.217 4.098 4.340 -0.042 0.000 0.204 350 Q C 1.959 177.850 176.000 -0.182 0.000 0.981 350 Q CA 1.721 57.359 55.803 -0.274 0.000 0.856 350 Q CB -0.298 28.333 28.738 -0.179 0.000 0.902 350 Q HN 0.566 nan 8.270 nan 0.000 0.425 351 N N -0.017 118.583 118.700 -0.167 0.000 2.084 351 N HA -0.098 4.617 4.740 -0.042 0.000 0.190 351 N C 1.824 177.222 175.510 -0.188 0.000 1.030 351 N CA 1.424 54.383 53.050 -0.152 0.000 0.849 351 N CB -0.377 38.032 38.487 -0.131 0.000 1.012 351 N HN 0.070 nan 8.380 nan 0.000 0.423 352 S N 0.306 115.882 115.700 -0.208 0.000 2.368 352 S HA -0.038 4.406 4.470 -0.042 0.000 0.225 352 S C 2.238 176.693 174.600 -0.241 0.000 1.030 352 S CA 0.735 58.765 58.200 -0.284 0.000 0.999 352 S CB -0.264 62.809 63.200 -0.211 0.000 0.844 352 S HN 0.084 nan 8.310 nan 0.000 0.459 353 V N 1.942 121.781 119.914 -0.126 0.000 2.343 353 V HA -0.183 3.912 4.120 -0.042 0.000 0.247 353 V C 2.366 178.429 176.094 -0.051 0.000 1.051 353 V CA 1.851 64.126 62.300 -0.042 0.000 1.036 353 V CB -0.561 31.212 31.823 -0.084 0.000 0.654 353 V HN 0.411 nan 8.190 nan 0.000 0.451 354 K N 0.050 120.393 120.400 -0.095 0.000 2.009 354 K HA -0.204 4.091 4.320 -0.042 0.000 0.210 354 K C 2.223 178.772 176.600 -0.086 0.000 1.049 354 K CA 2.192 58.432 56.287 -0.079 0.000 0.929 354 K CB -0.481 31.967 32.500 -0.088 0.000 0.714 354 K HN 0.495 nan 8.250 nan 0.000 0.440 355 T N 0.688 115.149 114.554 -0.155 0.000 2.635 355 T HA -0.169 4.156 4.350 -0.042 0.000 0.267 355 T C 1.586 176.199 174.700 -0.145 0.000 1.040 355 T CA 1.834 63.815 62.100 -0.200 0.000 1.156 355 T CB -0.408 68.248 68.868 -0.353 0.000 0.863 355 T HN 0.128 nan 8.240 nan 0.000 0.430 356 F N 1.431 121.305 119.950 -0.127 0.000 2.186 356 F HA 0.310 4.810 4.527 -0.045 0.000 0.299 356 F C 1.862 177.590 175.800 -0.120 0.000 1.090 356 F CA 0.607 58.469 58.000 -0.230 0.000 1.307 356 F CB -0.891 37.914 39.000 -0.325 0.000 1.019 356 F HN 0.440 nan 8.300 nan 0.000 0.489 357 G N 0.107 108.983 108.800 0.125 0.000 2.770 357 G HA2 -0.107 3.828 3.960 -0.042 0.000 0.686 357 G HA3 -0.107 3.828 3.960 -0.042 0.000 0.686 357 G C 0.396 175.354 174.900 0.096 0.000 1.180 357 G CA -0.232 44.920 45.100 0.088 0.000 0.767 357 G HN 0.362 nan 8.290 nan 0.000 0.646 358 E N -0.476 119.751 120.200 0.045 0.000 2.478 358 E HA -0.021 4.304 4.350 -0.042 0.000 0.198 358 E C 1.731 178.347 176.600 0.027 0.000 1.046 358 E CA 1.408 57.824 56.400 0.026 0.000 0.870 358 E CB -0.029 29.667 29.700 -0.006 0.000 0.818 358 E HN 0.860 nan 8.360 nan 0.000 0.527 359 T N -2.642 111.933 114.554 0.035 0.000 3.092 359 T HA 0.050 4.375 4.350 -0.042 0.000 0.258 359 T C 0.170 174.868 174.700 -0.003 0.000 1.031 359 T CA -0.498 61.606 62.100 0.007 0.000 0.925 359 T CB -0.397 68.462 68.868 -0.015 0.000 1.036 359 T HN 0.251 nan 8.240 nan 0.000 0.544 360 H N 2.397 121.428 119.070 -0.066 0.000 2.848 360 H HA 0.237 4.768 4.556 -0.042 0.000 0.341 360 H C -1.755 173.466 175.328 -0.177 0.000 1.060 360 H CA -1.318 54.635 56.048 -0.158 0.000 1.444 360 H CB 1.278 30.945 29.762 -0.158 0.000 1.446 360 H HN -0.083 nan 8.280 nan 0.000 0.583 361 P HA -0.134 nan 4.420 nan 0.000 0.221 361 P C 0.492 177.848 177.300 0.094 0.000 1.150 361 P CA 0.899 63.871 63.100 -0.213 0.000 0.800 361 P CB 0.190 31.674 31.700 -0.359 0.000 0.787 362 F N -0.337 119.656 119.950 0.072 0.000 2.771 362 F HA 0.012 4.518 4.527 -0.035 0.000 0.299 362 F C 1.796 177.590 175.800 -0.010 0.000 1.177 362 F CA 0.786 58.754 58.000 -0.053 0.000 1.450 362 F CB -1.976 36.764 39.000 -0.432 0.000 1.114 362 F HN 0.052 nan 8.300 nan 0.000 0.587 363 T N -3.441 111.247 114.554 0.222 0.000 3.086 363 T HA 0.103 4.428 4.350 -0.042 0.000 0.250 363 T C 0.731 175.493 174.700 0.103 0.000 1.074 363 T CA -0.289 61.918 62.100 0.179 0.000 0.988 363 T CB -0.141 68.824 68.868 0.161 0.000 0.988 363 T HN -0.012 nan 8.240 nan 0.000 0.530 364 K N 0.863 121.328 120.400 0.109 0.000 2.382 364 K HA 0.223 4.518 4.320 -0.042 0.000 0.275 364 K C 0.831 177.469 176.600 0.062 0.000 1.009 364 K CA -0.507 55.828 56.287 0.080 0.000 0.970 364 K CB 0.942 33.514 32.500 0.121 0.000 0.934 364 K HN -0.038 nan 8.250 nan 0.000 0.479 365 L N 3.537 124.744 121.223 -0.027 0.000 2.005 365 L HA -0.072 4.243 4.340 -0.042 0.000 0.207 365 L C 0.355 177.202 176.870 -0.038 0.000 1.072 365 L CA 1.641 56.407 54.840 -0.124 0.000 0.744 365 L CB 0.241 42.065 42.059 -0.391 0.000 0.895 365 L HN 0.335 nan 8.230 nan 0.000 0.433 366 V N 0.742 120.646 119.914 -0.016 0.000 2.432 366 V HA 0.323 4.418 4.120 -0.042 0.000 0.275 366 V C -0.089 176.105 176.094 0.166 0.000 1.043 366 V CA -0.545 61.834 62.300 0.131 0.000 0.925 366 V CB 1.363 33.311 31.823 0.209 0.000 0.985 366 V HN -0.066 nan 8.190 nan 0.000 0.466 367 V N 3.485 123.481 119.914 0.136 0.000 2.715 367 V HA 0.415 4.510 4.120 -0.042 0.000 0.310 367 V C -0.407 175.753 176.094 0.110 0.000 1.054 367 V CA -0.701 61.686 62.300 0.144 0.000 0.928 367 V CB 2.275 34.182 31.823 0.140 0.000 1.007 367 V HN 0.912 nan 8.190 nan 0.000 0.437 368 D N 3.115 123.587 120.400 0.120 0.000 2.396 368 D HA 0.270 4.885 4.640 -0.042 0.000 0.225 368 D C 0.565 176.930 176.300 0.108 0.000 1.121 368 D CA -0.046 54.013 54.000 0.097 0.000 0.853 368 D CB 1.126 41.976 40.800 0.082 0.000 1.043 368 D HN 0.424 nan 8.370 nan 0.000 0.500 369 L N 2.693 123.973 121.223 0.095 0.000 2.599 369 L HA 0.064 4.379 4.340 -0.042 0.000 0.230 369 L C 0.706 177.643 176.870 0.111 0.000 1.141 369 L CA 0.116 55.010 54.840 0.089 0.000 0.877 369 L CB -0.376 41.727 42.059 0.073 0.000 1.009 369 L HN 0.320 nan 8.230 nan 0.000 0.447 370 T N 0.378 114.996 114.554 0.108 0.000 2.866 370 T HA -0.070 4.255 4.350 -0.042 0.000 0.293 370 T C 0.564 175.344 174.700 0.133 0.000 1.005 370 T CA 0.075 62.240 62.100 0.109 0.000 1.162 370 T CB 0.402 69.319 68.868 0.081 0.000 0.968 370 T HN 0.300 nan 8.240 nan 0.000 0.530 371 D N -0.743 119.763 120.400 0.176 0.000 2.837 371 D HA -0.147 4.468 4.640 -0.042 0.000 0.195 371 D C -0.088 176.376 176.300 0.273 0.000 1.033 371 D CA 0.928 55.061 54.000 0.221 0.000 1.021 371 D CB -0.725 40.155 40.800 0.134 0.000 1.101 371 D HN 0.432 nan 8.370 nan 0.000 0.431 372 I N 1.570 122.250 120.570 0.183 0.000 2.336 372 I HA 0.182 4.326 4.170 -0.042 0.000 0.292 372 I C 0.598 176.520 176.117 -0.324 0.000 0.991 372 I CA -0.931 60.375 61.300 0.010 0.000 1.227 372 I CB 1.328 39.363 38.000 0.058 0.000 1.366 372 I HN -0.166 nan 8.210 nan 0.000 0.466 373 D N 9.409 129.321 120.400 -0.813 0.000 2.382 373 D HA 0.109 4.723 4.640 -0.042 0.000 0.259 373 D C -1.659 174.322 176.300 -0.532 0.000 1.224 373 D CA -1.714 51.604 54.000 -1.137 0.000 0.894 373 D CB 1.475 41.613 40.800 -1.104 0.000 1.127 373 D HN 0.197 nan 8.370 nan 0.000 0.487 374 P HA -0.124 nan 4.420 nan 0.000 0.218 374 P C 0.722 177.824 177.300 -0.329 0.000 1.146 374 P CA 0.822 63.679 63.100 -0.404 0.000 0.813 374 P CB 0.327 31.710 31.700 -0.528 0.000 0.778 375 D N -1.015 119.219 120.400 -0.278 0.000 2.219 375 D HA -0.076 4.539 4.640 -0.042 0.000 0.205 375 D C 1.915 178.163 176.300 -0.087 0.000 0.970 375 D CA 0.888 54.801 54.000 -0.145 0.000 0.851 375 D CB -0.255 40.508 40.800 -0.061 0.000 0.943 375 D HN 0.049 nan 8.370 nan 0.000 0.488 376 V N 1.142 120.968 119.914 -0.146 0.000 2.453 376 V HA -0.117 3.978 4.120 -0.042 0.000 0.247 376 V C 2.423 178.454 176.094 -0.104 0.000 1.048 376 V CA 1.597 63.851 62.300 -0.077 0.000 1.049 376 V CB -0.406 31.374 31.823 -0.072 0.000 0.672 376 V HN 0.153 nan 8.190 nan 0.000 0.457 377 A N -1.525 121.087 122.820 -0.347 0.000 2.021 377 A HA -0.016 4.278 4.320 -0.042 0.000 0.216 377 A C 1.138 178.567 177.584 -0.259 0.000 1.163 377 A CA -0.036 51.554 52.037 -0.745 0.000 0.676 377 A CB -0.499 17.777 19.000 -1.205 0.000 0.818 377 A HN 0.505 nan 8.150 nan 0.000 0.453 378 Y N 2.472 122.660 120.300 -0.186 0.000 2.954 378 Y HA 0.099 4.627 4.550 -0.038 0.000 0.351 378 Y C 0.820 176.813 175.900 0.154 0.000 1.282 378 Y CA 0.640 58.743 58.100 0.006 0.000 1.614 378 Y CB 0.100 38.560 38.460 -0.001 0.000 1.183 378 Y HN 0.438 nan 8.280 nan 0.000 0.566 379 S N 1.180 116.702 115.700 -0.297 0.000 2.757 379 S HA 0.355 4.800 4.470 -0.042 0.000 0.285 379 S C 0.334 174.788 174.600 -0.244 0.000 1.196 379 S CA -0.365 57.703 58.200 -0.220 0.000 0.856 379 S CB 1.111 64.414 63.200 0.171 0.000 1.212 379 S HN 0.388 nan 8.310 nan 0.000 0.516 380 S N 0.289 115.899 115.700 -0.150 0.000 2.515 380 S HA 0.010 4.455 4.470 -0.042 0.000 0.231 380 S C 1.788 176.475 174.600 0.144 0.000 0.987 380 S CA 0.772 58.939 58.200 -0.055 0.000 0.936 380 S CB -0.574 62.551 63.200 -0.124 0.000 0.766 380 S HN 0.519 nan 8.310 nan 0.000 0.528 381 V N 3.276 123.273 119.914 0.139 0.000 2.255 381 V HA -0.153 3.942 4.120 -0.042 0.000 0.247 381 V C -0.410 175.793 176.094 0.181 0.000 1.051 381 V CA 1.869 64.258 62.300 0.148 0.000 1.018 381 V CB -1.722 30.210 31.823 0.181 0.000 0.641 381 V HN 0.366 nan 8.190 nan 0.000 0.445 382 P HA -0.157 nan 4.420 nan 0.000 0.220 382 P C 1.250 178.626 177.300 0.128 0.000 1.148 382 P CA 1.648 64.856 63.100 0.180 0.000 0.803 382 P CB -0.101 31.711 31.700 0.188 0.000 0.782 383 Y N 0.790 121.150 120.300 0.099 0.000 2.109 383 Y HA -0.102 4.411 4.550 -0.062 0.000 0.285 383 Y C 2.656 178.667 175.900 0.184 0.000 1.131 383 Y CA 1.391 59.566 58.100 0.125 0.000 1.121 383 Y CB -0.812 37.689 38.460 0.069 0.000 0.987 383 Y HN -0.071 nan 8.280 nan 0.000 0.495 384 E N -0.212 120.177 120.200 0.314 0.000 2.276 384 E HA -0.060 4.265 4.350 -0.042 0.000 0.193 384 E C 1.906 178.680 176.600 0.290 0.000 0.983 384 E CA 0.336 56.903 56.400 0.278 0.000 0.861 384 E CB -0.008 29.767 29.700 0.126 0.000 0.817 384 E HN 0.399 nan 8.360 nan 0.000 0.485 385 K N 0.790 121.303 120.400 0.188 0.000 2.062 385 K HA -0.053 4.241 4.320 -0.042 0.000 0.205 385 K C 2.119 178.842 176.600 0.205 0.000 1.051 385 K CA 1.186 57.571 56.287 0.164 0.000 0.941 385 K CB -0.221 32.312 32.500 0.055 0.000 0.719 385 K HN 0.093 nan 8.250 nan 0.000 0.440 386 G N 0.984 109.883 108.800 0.166 0.000 2.446 386 G HA2 -0.309 3.626 3.960 -0.042 0.000 0.217 386 G HA3 -0.309 3.626 3.960 -0.042 0.000 0.217 386 G C 1.342 176.386 174.900 0.240 0.000 1.168 386 G CA 0.904 46.113 45.100 0.183 0.000 0.771 386 G HN 0.417 nan 8.290 nan 0.000 0.551 387 F N 2.479 122.555 119.950 0.211 0.000 2.075 387 F HA 0.042 4.543 4.527 -0.043 0.000 0.297 387 F C 2.808 178.773 175.800 0.275 0.000 1.113 387 F CA 1.637 59.777 58.000 0.234 0.000 1.218 387 F CB -0.447 38.682 39.000 0.215 0.000 0.984 387 F HN 0.230 nan 8.300 nan 0.000 0.472 388 A N 0.542 123.573 122.820 0.351 0.000 1.940 388 A HA -0.204 4.091 4.320 -0.042 0.000 0.219 388 A C 2.119 179.801 177.584 0.164 0.000 1.176 388 A CA 1.803 54.075 52.037 0.393 0.000 0.631 388 A CB -1.316 18.139 19.000 0.760 0.000 0.814 388 A HN 0.548 nan 8.150 nan 0.000 0.446 389 L N -0.190 121.038 121.223 0.009 0.000 2.046 389 L HA -0.123 4.191 4.340 -0.042 0.000 0.208 389 L C 2.267 178.895 176.870 -0.403 0.000 1.077 389 L CA 1.771 56.293 54.840 -0.530 0.000 0.747 389 L CB -0.573 41.194 42.059 -0.486 0.000 0.896 389 L HN 0.431 nan 8.230 nan 0.000 0.432 390 L N -2.235 118.818 121.223 -0.282 0.000 2.072 390 L HA -0.179 4.136 4.340 -0.042 0.000 0.205 390 L C 2.447 178.984 176.870 -0.556 0.000 1.079 390 L CA 0.983 55.593 54.840 -0.384 0.000 0.752 390 L CB -0.763 41.103 42.059 -0.321 0.000 0.906 390 L HN 0.223 nan 8.230 nan 0.000 0.436 391 F N 0.226 119.810 119.950 -0.610 0.000 2.134 391 F HA -0.283 4.221 4.527 -0.039 0.000 0.299 391 F C 2.611 178.167 175.800 -0.407 0.000 1.097 391 F CA 1.311 59.009 58.000 -0.503 0.000 1.264 391 F CB -0.550 38.047 39.000 -0.672 0.000 1.001 391 F HN 0.053 nan 8.300 nan 0.000 0.479 392 Y N 0.417 120.447 120.300 -0.451 0.000 2.200 392 Y HA -0.173 4.351 4.550 -0.043 0.000 0.290 392 Y C 1.989 177.534 175.900 -0.590 0.000 1.137 392 Y CA 1.753 59.556 58.100 -0.495 0.000 1.163 392 Y CB -0.799 37.435 38.460 -0.376 0.000 0.988 392 Y HN 0.087 nan 8.280 nan 0.000 0.518 393 L N 0.482 121.131 121.223 -0.957 0.000 2.083 393 L HA -0.205 4.110 4.340 -0.042 0.000 0.209 393 L C 2.632 178.851 176.870 -1.084 0.000 1.083 393 L CA 1.925 56.122 54.840 -1.071 0.000 0.752 393 L CB -0.700 40.851 42.059 -0.847 0.000 0.899 393 L HN 0.333 nan 8.230 nan 0.000 0.433 394 E N 0.247 119.756 120.200 -1.151 0.000 2.085 394 E HA -0.283 4.041 4.350 -0.042 0.000 0.194 394 E C 2.143 178.465 176.600 -0.462 0.000 0.994 394 E CA 1.458 57.407 56.400 -0.752 0.000 0.801 394 E CB 0.019 29.506 29.700 -0.355 0.000 0.743 394 E HN 0.567 nan 8.360 nan 0.000 0.453 395 Q N -0.133 119.339 119.800 -0.546 0.000 2.172 395 Q HA -0.111 4.204 4.340 -0.042 0.000 0.200 395 Q C 2.236 178.014 176.000 -0.370 0.000 0.964 395 Q CA 0.734 56.286 55.803 -0.417 0.000 0.855 395 Q CB 0.033 28.497 28.738 -0.456 0.000 0.918 395 Q HN 0.245 nan 8.270 nan 0.000 0.444 396 L N 0.067 120.981 121.223 -0.515 0.000 2.093 396 L HA -0.098 4.217 4.340 -0.042 0.000 0.208 396 L C 1.487 178.124 176.870 -0.388 0.000 1.085 396 L CA 1.613 56.162 54.840 -0.484 0.000 0.755 396 L CB 0.075 41.688 42.059 -0.744 0.000 0.904 396 L HN 0.172 nan 8.230 nan 0.000 0.435 397 L N -1.278 119.698 121.223 -0.412 0.000 2.667 397 L HA 0.391 4.706 4.340 -0.042 0.000 0.232 397 L C 0.910 177.704 176.870 -0.127 0.000 1.138 397 L CA 0.435 55.069 54.840 -0.343 0.000 0.921 397 L CB -0.078 41.608 42.059 -0.622 0.000 1.180 397 L HN 0.372 nan 8.230 nan 0.000 0.487 398 G N -0.330 108.405 108.800 -0.107 0.000 2.237 398 G HA2 0.155 4.090 3.960 -0.042 0.000 0.153 398 G HA3 0.155 4.090 3.960 -0.042 0.000 0.153 398 G C 0.393 175.309 174.900 0.028 0.000 1.039 398 G CA -0.271 44.812 45.100 -0.027 0.000 0.719 398 G HN 0.720 nan 8.290 nan 0.000 0.491 399 G N -0.695 108.110 108.800 0.007 0.000 2.712 399 G HA2 0.259 4.194 3.960 -0.042 0.000 0.683 399 G HA3 0.259 4.194 3.960 -0.042 0.000 0.683 399 G C -0.734 174.280 174.900 0.190 0.000 1.320 399 G CA 0.179 45.323 45.100 0.073 0.000 0.847 399 G HN 0.685 nan 8.290 nan 0.000 0.553 400 P HA -0.089 nan 4.420 nan 0.000 0.215 400 P C 1.351 178.826 177.300 0.291 0.000 1.157 400 P CA 1.966 65.291 63.100 0.375 0.000 0.868 400 P CB 0.080 32.026 31.700 0.410 0.000 0.788 401 E N -0.565 119.754 120.200 0.198 0.000 2.077 401 E HA -0.117 4.208 4.350 -0.042 0.000 0.193 401 E C 2.221 178.931 176.600 0.184 0.000 0.989 401 E CA 0.702 57.189 56.400 0.145 0.000 0.800 401 E CB -0.517 29.246 29.700 0.104 0.000 0.746 401 E HN 0.198 nan 8.360 nan 0.000 0.452 402 I N 0.052 120.758 120.570 0.226 0.000 2.179 402 I HA -0.266 3.878 4.170 -0.042 0.000 0.242 402 I C 2.054 178.420 176.117 0.415 0.000 1.088 402 I CA 0.966 62.442 61.300 0.293 0.000 1.357 402 I CB -0.126 38.045 38.000 0.285 0.000 1.051 402 I HN 0.106 nan 8.210 nan 0.000 0.409 403 F N 0.671 120.794 119.950 0.289 0.000 2.293 403 F HA -0.110 4.391 4.527 -0.044 0.000 0.300 403 F C 2.091 178.097 175.800 0.344 0.000 1.086 403 F CA 1.284 59.489 58.000 0.342 0.000 1.375 403 F CB -0.079 39.064 39.000 0.238 0.000 1.045 403 F HN -0.073 nan 8.300 nan 0.000 0.516 404 L N -1.128 120.274 121.223 0.298 0.000 2.217 404 L HA -0.055 4.260 4.340 -0.042 0.000 0.211 404 L C 2.670 179.562 176.870 0.038 0.000 1.107 404 L CA 1.016 55.947 54.840 0.151 0.000 0.783 404 L CB -1.263 40.824 42.059 0.045 0.000 0.919 404 L HN 0.224 nan 8.230 nan 0.000 0.442 405 G N -0.136 108.709 108.800 0.076 0.000 2.432 405 G HA2 -0.328 3.606 3.960 -0.042 0.000 0.219 405 G HA3 -0.328 3.606 3.960 -0.042 0.000 0.219 405 G C 1.460 176.269 174.900 -0.151 0.000 1.135 405 G CA 0.457 45.594 45.100 0.060 0.000 0.767 405 G HN 0.336 nan 8.290 nan 0.000 0.550 406 F N 0.703 120.330 119.950 -0.537 0.000 2.163 406 F HA 0.110 4.612 4.527 -0.041 0.000 0.297 406 F C 2.215 177.712 175.800 -0.505 0.000 1.094 406 F CA 0.782 58.121 58.000 -1.102 0.000 1.290 406 F CB -0.281 38.097 39.000 -1.037 0.000 1.017 406 F HN 0.076 nan 8.300 nan 0.000 0.483 407 L N 1.217 122.175 121.223 -0.441 0.000 2.012 407 L HA -0.202 4.113 4.340 -0.042 0.000 0.210 407 L C 2.552 179.314 176.870 -0.179 0.000 1.073 407 L CA 1.995 56.670 54.840 -0.274 0.000 0.748 407 L CB -0.992 41.090 42.059 0.039 0.000 0.891 407 L HN 0.203 nan 8.230 nan 0.000 0.431 408 K N -1.079 119.227 120.400 -0.157 0.000 2.097 408 K HA -0.137 4.158 4.320 -0.042 0.000 0.206 408 K C 1.888 178.402 176.600 -0.142 0.000 1.049 408 K CA 1.203 57.417 56.287 -0.122 0.000 0.933 408 K CB -0.100 32.347 32.500 -0.087 0.000 0.717 408 K HN 0.397 nan 8.250 nan 0.000 0.442 409 A N 0.149 122.856 122.820 -0.189 0.000 2.014 409 A HA -0.143 4.152 4.320 -0.042 0.000 0.218 409 A C 1.915 179.342 177.584 -0.262 0.000 1.163 409 A CA 0.915 52.881 52.037 -0.119 0.000 0.652 409 A CB -0.600 18.429 19.000 0.047 0.000 0.808 409 A HN 0.594 nan 8.150 nan 0.000 0.449 410 Y N 0.351 120.354 120.300 -0.495 0.000 2.263 410 Y HA -0.095 4.428 4.550 -0.046 0.000 0.292 410 Y C 2.053 177.710 175.900 -0.405 0.000 1.130 410 Y CA 1.687 59.417 58.100 -0.617 0.000 1.179 410 Y CB -0.299 37.756 38.460 -0.675 0.000 0.998 410 Y HN 0.033 nan 8.280 nan 0.000 0.532 411 V N 1.232 120.927 119.914 -0.366 0.000 2.295 411 V HA -0.288 3.807 4.120 -0.042 0.000 0.246 411 V C 2.172 178.082 176.094 -0.307 0.000 1.049 411 V CA 2.356 64.466 62.300 -0.317 0.000 1.024 411 V CB -0.671 31.115 31.823 -0.062 0.000 0.648 411 V HN 0.449 nan 8.190 nan 0.000 0.447 412 E N 0.196 120.237 120.200 -0.265 0.000 2.051 412 E HA -0.302 4.023 4.350 -0.042 0.000 0.192 412 E C 2.209 178.610 176.600 -0.331 0.000 0.991 412 E CA 1.516 57.781 56.400 -0.226 0.000 0.799 412 E CB -0.235 29.369 29.700 -0.160 0.000 0.748 412 E HN 0.414 nan 8.360 nan 0.000 0.449 413 K N 0.599 120.674 120.400 -0.542 0.000 2.044 413 K HA -0.165 4.130 4.320 -0.042 0.000 0.210 413 K C 1.094 177.215 176.600 -0.798 0.000 1.049 413 K CA 1.510 57.296 56.287 -0.836 0.000 0.927 413 K CB -0.175 31.412 32.500 -1.522 0.000 0.713 413 K HN 0.054 nan 8.250 nan 0.000 0.443 414 F N 0.431 120.095 119.950 -0.477 0.000 2.654 414 F HA 0.375 4.876 4.527 -0.043 0.000 0.303 414 F C 0.158 175.747 175.800 -0.352 0.000 1.099 414 F CA -0.502 57.255 58.000 -0.405 0.000 1.270 414 F CB 0.033 38.724 39.000 -0.515 0.000 1.024 414 F HN -0.260 nan 8.300 nan 0.000 0.548 415 S N 0.227 115.785 115.700 -0.237 0.000 2.546 415 S HA 0.018 4.462 4.470 -0.042 0.000 0.290 415 S C 0.136 174.536 174.600 -0.333 0.000 1.290 415 S CA 0.376 58.320 58.200 -0.427 0.000 1.069 415 S CB -0.295 62.584 63.200 -0.535 0.000 0.846 415 S HN 0.538 nan 8.310 nan 0.000 0.495 416 Y N -0.804 119.447 120.300 -0.081 0.000 4.929 416 Y HA -0.261 4.264 4.550 -0.041 0.000 0.253 416 Y C 0.775 176.644 175.900 -0.050 0.000 0.946 416 Y CA 0.741 58.797 58.100 -0.074 0.000 1.905 416 Y CB -1.328 37.075 38.460 -0.096 0.000 1.400 416 Y HN 0.413 nan 8.280 nan 0.000 0.531 417 K N 0.951 121.373 120.400 0.036 0.000 2.177 417 K HA 0.748 5.043 4.320 -0.042 0.000 0.238 417 K C 0.123 176.692 176.600 -0.051 0.000 1.015 417 K CA -0.588 55.709 56.287 0.018 0.000 0.922 417 K CB 1.479 34.016 32.500 0.060 0.000 1.127 417 K HN -0.041 nan 8.250 nan 0.000 0.469 418 S N 0.756 116.410 115.700 -0.076 0.000 2.502 418 S HA 0.621 5.066 4.470 -0.042 0.000 0.304 418 S C 0.084 174.563 174.600 -0.201 0.000 1.097 418 S CA -0.865 57.257 58.200 -0.131 0.000 1.045 418 S CB 0.628 63.764 63.200 -0.105 0.000 1.019 418 S HN 0.557 nan 8.310 nan 0.000 0.481 419 I N -0.213 120.188 120.570 -0.282 0.000 3.108 419 I HA 0.844 4.988 4.170 -0.042 0.000 0.312 419 I C -0.095 175.811 176.117 -0.352 0.000 1.095 419 I CA -0.936 60.139 61.300 -0.374 0.000 1.000 419 I CB 2.162 39.768 38.000 -0.657 0.000 1.229 419 I HN 0.582 nan 8.210 nan 0.000 0.454 420 T N -1.905 112.430 114.554 -0.365 0.000 2.938 420 T HA 0.343 4.668 4.350 -0.042 0.000 0.285 420 T C 0.818 175.368 174.700 -0.250 0.000 1.028 420 T CA -0.234 61.528 62.100 -0.564 0.000 1.005 420 T CB 1.424 69.999 68.868 -0.489 0.000 1.157 420 T HN 0.675 nan 8.240 nan 0.000 0.550 421 T N 0.935 115.433 114.554 -0.093 0.000 2.759 421 T HA -0.113 4.212 4.350 -0.042 0.000 0.269 421 T C 1.314 176.259 174.700 0.410 0.000 1.042 421 T CA 1.684 64.024 62.100 0.400 0.000 1.140 421 T CB -0.546 68.764 68.868 0.738 0.000 0.864 421 T HN 0.643 nan 8.240 nan 0.000 0.455 422 D N 0.981 121.528 120.400 0.245 0.000 2.183 422 D HA -0.060 4.555 4.640 -0.042 0.000 0.203 422 D C 1.987 178.388 176.300 0.168 0.000 0.969 422 D CA 0.709 54.830 54.000 0.201 0.000 0.842 422 D CB -0.323 40.561 40.800 0.139 0.000 0.957 422 D HN 0.353 nan 8.370 nan 0.000 0.484 423 D N -0.180 120.275 120.400 0.091 0.000 2.123 423 D HA -0.163 4.452 4.640 -0.042 0.000 0.196 423 D C 1.912 178.343 176.300 0.217 0.000 0.992 423 D CA 0.643 54.677 54.000 0.057 0.000 0.833 423 D CB -0.331 40.318 40.800 -0.252 0.000 0.954 423 D HN 0.347 nan 8.370 nan 0.000 0.455 424 W N 2.348 123.687 121.300 0.065 0.000 2.355 424 W HA -0.150 4.487 4.660 -0.038 0.000 0.309 424 W C 2.398 179.137 176.519 0.366 0.000 1.206 424 W CA 1.555 59.062 57.345 0.270 0.000 1.284 424 W CB -0.170 29.395 29.460 0.175 0.000 1.145 424 W HN -0.180 nan 8.180 nan 0.000 0.502 425 K N 0.276 120.829 120.400 0.256 0.000 2.063 425 K HA -0.261 4.034 4.320 -0.042 0.000 0.208 425 K C 1.982 178.552 176.600 -0.050 0.000 1.048 425 K CA 2.061 58.252 56.287 -0.161 0.000 0.928 425 K CB -0.738 31.745 32.500 -0.029 0.000 0.713 425 K HN 0.123 nan 8.250 nan 0.000 0.442 426 D N -0.345 120.109 120.400 0.091 0.000 2.104 426 D HA -0.193 4.422 4.640 -0.042 0.000 0.194 426 D C 1.792 178.228 176.300 0.227 0.000 0.994 426 D CA 1.188 55.273 54.000 0.142 0.000 0.830 426 D CB -0.058 40.853 40.800 0.186 0.000 0.959 426 D HN 0.188 nan 8.370 nan 0.000 0.452 427 F N 1.288 121.345 119.950 0.178 0.000 2.171 427 F HA -0.140 4.362 4.527 -0.041 0.000 0.300 427 F C 2.142 178.075 175.800 0.221 0.000 1.090 427 F CA 0.639 58.771 58.000 0.219 0.000 1.293 427 F CB -0.413 38.791 39.000 0.339 0.000 1.013 427 F HN -0.072 nan 8.300 nan 0.000 0.486 428 L N -0.598 120.611 121.223 -0.023 0.000 2.046 428 L HA -0.236 4.079 4.340 -0.042 0.000 0.208 428 L C 2.098 178.869 176.870 -0.164 0.000 1.077 428 L CA 1.873 56.536 54.840 -0.295 0.000 0.747 428 L CB -1.059 40.559 42.059 -0.735 0.000 0.896 428 L HN 0.165 nan 8.230 nan 0.000 0.432 429 Y N -1.000 119.212 120.300 -0.146 0.000 2.181 429 Y HA -0.260 4.264 4.550 -0.043 0.000 0.288 429 Y C 3.068 178.930 175.900 -0.064 0.000 1.146 429 Y CA 1.960 60.019 58.100 -0.069 0.000 1.164 429 Y CB -0.690 37.724 38.460 -0.077 0.000 0.982 429 Y HN 0.344 nan 8.280 nan 0.000 0.515 430 S N -1.014 114.710 115.700 0.041 0.000 2.368 430 S HA -0.273 4.172 4.470 -0.042 0.000 0.224 430 S C 1.999 176.486 174.600 -0.188 0.000 1.029 430 S CA 1.281 59.455 58.200 -0.044 0.000 0.988 430 S CB -0.697 62.503 63.200 -0.001 0.000 0.838 430 S HN 0.566 nan 8.310 nan 0.000 0.462 431 Y N 0.411 120.389 120.300 -0.537 0.000 2.293 431 Y HA 0.137 4.664 4.550 -0.039 0.000 0.291 431 Y C 0.720 176.256 175.900 -0.607 0.000 1.137 431 Y CA 1.309 59.001 58.100 -0.680 0.000 1.202 431 Y CB -0.070 37.828 38.460 -0.937 0.000 0.990 431 Y HN 0.332 nan 8.280 nan 0.000 0.537 432 F N 0.898 120.731 119.950 -0.195 0.000 2.750 432 F HA 0.211 4.712 4.527 -0.044 0.000 0.297 432 F C 1.447 177.135 175.800 -0.188 0.000 1.138 432 F CA -0.566 57.306 58.000 -0.214 0.000 1.346 432 F CB -0.183 38.684 39.000 -0.222 0.000 0.965 432 F HN -0.038 nan 8.300 nan 0.000 0.514 433 K N -1.080 119.290 120.400 -0.049 0.000 2.189 433 K HA -0.234 4.061 4.320 -0.042 0.000 0.207 433 K C 0.658 177.254 176.600 -0.008 0.000 1.046 433 K CA 2.016 58.295 56.287 -0.013 0.000 0.928 433 K CB -0.314 32.168 32.500 -0.029 0.000 0.720 433 K HN 0.073 nan 8.250 nan 0.000 0.458 434 D N 0.581 120.965 120.400 -0.026 0.000 2.352 434 D HA 0.004 4.619 4.640 -0.042 0.000 0.232 434 D C 0.340 176.639 176.300 -0.001 0.000 1.055 434 D CA 0.792 54.782 54.000 -0.016 0.000 0.891 434 D CB 0.298 41.080 40.800 -0.031 0.000 0.897 434 D HN 0.318 nan 8.370 nan 0.000 0.529 435 K N -0.355 120.047 120.400 0.004 0.000 2.761 435 K HA 0.085 4.380 4.320 -0.042 0.000 0.196 435 K C 1.036 177.592 176.600 -0.073 0.000 1.134 435 K CA -0.030 56.236 56.287 -0.035 0.000 1.082 435 K CB 1.428 33.897 32.500 -0.051 0.000 0.768 435 K HN -0.167 nan 8.250 nan 0.000 0.475 436 V N 0.693 120.592 119.914 -0.026 0.000 2.594 436 V HA -0.226 3.869 4.120 -0.042 0.000 0.253 436 V C 1.148 177.266 176.094 0.039 0.000 1.069 436 V CA 2.101 64.404 62.300 0.005 0.000 1.082 436 V CB 0.005 31.905 31.823 0.128 0.000 0.680 436 V HN 0.319 nan 8.190 nan 0.000 0.469 437 D N -0.203 120.209 120.400 0.019 0.000 2.144 437 D HA -0.096 4.519 4.640 -0.042 0.000 0.200 437 D C 2.181 178.482 176.300 0.003 0.000 0.978 437 D CA 1.572 55.589 54.000 0.028 0.000 0.833 437 D CB -0.155 40.653 40.800 0.014 0.000 0.961 437 D HN 0.448 nan 8.370 nan 0.000 0.470 438 V N 1.101 120.985 119.914 -0.050 0.000 2.358 438 V HA -0.181 3.914 4.120 -0.042 0.000 0.246 438 V C 2.599 178.625 176.094 -0.113 0.000 1.047 438 V CA 0.981 63.223 62.300 -0.097 0.000 1.035 438 V CB -0.390 31.340 31.823 -0.155 0.000 0.658 438 V HN 0.203 nan 8.190 nan 0.000 0.452 439 L N 0.169 121.314 121.223 -0.129 0.000 2.191 439 L HA -0.177 4.138 4.340 -0.042 0.000 0.212 439 L C 1.949 178.940 176.870 0.200 0.000 1.103 439 L CA 1.740 56.523 54.840 -0.095 0.000 0.769 439 L CB -0.692 41.096 42.059 -0.452 0.000 0.908 439 L HN 0.469 nan 8.230 nan 0.000 0.438 440 N N -0.742 118.084 118.700 0.209 0.000 2.515 440 N HA -0.105 4.610 4.740 -0.042 0.000 0.185 440 N C 1.344 176.951 175.510 0.161 0.000 1.109 440 N CA 0.122 53.343 53.050 0.285 0.000 0.903 440 N CB 0.143 38.775 38.487 0.242 0.000 0.969 440 N HN 0.406 nan 8.380 nan 0.000 0.450 441 Q N 0.144 119.985 119.800 0.069 0.000 2.425 441 Q HA 0.123 4.438 4.340 -0.042 0.000 0.204 441 Q C -0.183 175.816 176.000 -0.002 0.000 0.933 441 Q CA 0.092 55.915 55.803 0.032 0.000 0.939 441 Q CB 0.729 29.473 28.738 0.010 0.000 1.044 441 Q HN 0.115 nan 8.270 nan 0.000 0.513 442 V N 2.076 121.931 119.914 -0.099 0.000 2.614 442 V HA -0.024 4.071 4.120 -0.042 0.000 0.291 442 V C 0.202 176.112 176.094 -0.306 0.000 1.049 442 V CA -0.193 61.924 62.300 -0.305 0.000 1.038 442 V CB 1.044 32.299 31.823 -0.947 0.000 0.980 442 V HN 0.122 nan 8.190 nan 0.000 0.481 443 D N 3.860 124.208 120.400 -0.087 0.000 2.558 443 D HA 0.095 4.710 4.640 -0.042 0.000 0.221 443 D C 0.736 177.094 176.300 0.097 0.000 1.143 443 D CA -0.170 53.850 54.000 0.035 0.000 1.010 443 D CB 0.048 40.880 40.800 0.052 0.000 1.068 443 D HN 0.567 nan 8.370 nan 0.000 0.511 444 W N 1.954 123.420 121.300 0.276 0.000 2.338 444 W HA -0.191 4.442 4.660 -0.044 0.000 0.304 444 W C 2.204 178.862 176.519 0.232 0.000 1.212 444 W CA 0.773 58.275 57.345 0.262 0.000 1.264 444 W CB -0.345 29.264 29.460 0.248 0.000 1.142 444 W HN 0.356 nan 8.180 nan 0.000 0.512 445 N N 0.042 119.009 118.700 0.445 0.000 2.309 445 N HA -0.115 4.600 4.740 -0.042 0.000 0.182 445 N C 1.614 177.285 175.510 0.269 0.000 1.018 445 N CA 1.693 54.986 53.050 0.406 0.000 0.876 445 N CB -0.316 38.363 38.487 0.320 0.000 0.972 445 N HN 0.063 nan 8.380 nan 0.000 0.434 446 A N -0.527 122.392 122.820 0.165 0.000 1.850 446 A HA 0.018 4.313 4.320 -0.042 0.000 0.212 446 A C 1.925 179.499 177.584 -0.018 0.000 1.208 446 A CA 0.747 52.799 52.037 0.025 0.000 0.609 446 A CB -1.235 17.714 19.000 -0.085 0.000 0.860 446 A HN 0.495 nan 8.150 nan 0.000 0.448 447 W N 0.346 121.605 121.300 -0.067 0.000 2.318 447 W HA -0.162 4.471 4.660 -0.044 0.000 0.313 447 W C 2.079 178.484 176.519 -0.191 0.000 1.221 447 W CA 1.593 58.862 57.345 -0.126 0.000 1.266 447 W CB -0.314 29.059 29.460 -0.145 0.000 1.150 447 W HN 0.231 nan 8.180 nan 0.000 0.496 448 L N -2.455 118.785 121.223 0.029 0.000 2.209 448 L HA -0.093 4.222 4.340 -0.042 0.000 0.207 448 L C 1.267 177.819 176.870 -0.530 0.000 1.094 448 L CA 0.904 55.496 54.840 -0.413 0.000 0.790 448 L CB -0.479 41.145 42.059 -0.724 0.000 0.932 448 L HN 0.037 nan 8.230 nan 0.000 0.447 449 Y N -1.782 118.588 120.300 0.116 0.000 2.448 449 Y HA 0.263 4.788 4.550 -0.042 0.000 0.257 449 Y C 1.088 177.016 175.900 0.046 0.000 1.089 449 Y CA -0.772 57.379 58.100 0.084 0.000 1.245 449 Y CB 0.225 38.748 38.460 0.106 0.000 1.282 449 Y HN -0.132 nan 8.280 nan 0.000 0.529 450 S N 3.578 119.358 115.700 0.132 0.000 2.585 450 S HA 0.381 4.825 4.470 -0.042 0.000 0.277 450 S C -2.461 172.148 174.600 0.014 0.000 1.241 450 S CA -1.192 57.043 58.200 0.058 0.000 1.041 450 S CB 1.105 64.313 63.200 0.013 0.000 0.987 450 S HN -0.038 nan 8.310 nan 0.000 0.512 451 P HA 0.544 nan 4.420 nan 0.000 0.278 451 P C 0.374 177.655 177.300 -0.031 0.000 1.266 451 P CA 0.067 63.169 63.100 0.004 0.000 0.807 451 P CB 0.366 32.073 31.700 0.011 0.000 1.094 452 G N -0.649 108.135 108.800 -0.026 0.000 2.660 452 G HA2 -0.148 3.787 3.960 -0.042 0.000 0.247 452 G HA3 -0.148 3.787 3.960 -0.042 0.000 0.247 452 G C -0.807 174.015 174.900 -0.129 0.000 1.328 452 G CA -0.710 44.353 45.100 -0.062 0.000 0.884 452 G HN 0.553 nan 8.290 nan 0.000 0.531 453 L N 1.586 122.713 121.223 -0.162 0.000 2.483 453 L HA 0.277 4.592 4.340 -0.042 0.000 0.275 453 L C -1.261 175.435 176.870 -0.290 0.000 1.220 453 L CA -1.135 53.556 54.840 -0.248 0.000 0.833 453 L CB 0.146 42.091 42.059 -0.190 0.000 1.102 453 L HN 0.448 nan 8.230 nan 0.000 0.490 454 P HA 0.034 nan 4.420 nan 0.000 0.269 454 P C -2.052 174.899 177.300 -0.583 0.000 1.217 454 P CA -0.883 61.780 63.100 -0.729 0.000 0.783 454 P CB -0.076 31.095 31.700 -0.882 0.000 0.898 455 P HA 0.071 nan 4.420 nan 0.000 0.227 455 P C 0.190 177.290 177.300 -0.333 0.000 1.161 455 P CA 1.455 64.281 63.100 -0.458 0.000 0.788 455 P CB 0.470 31.906 31.700 -0.440 0.000 0.822 456 I N -0.175 120.152 120.570 -0.405 0.000 2.608 456 I HA 0.308 4.453 4.170 -0.042 0.000 0.295 456 I C 0.048 176.092 176.117 -0.122 0.000 1.049 456 I CA -1.060 60.089 61.300 -0.253 0.000 1.063 456 I CB 2.931 40.669 38.000 -0.436 0.000 1.248 456 I HN -0.209 nan 8.210 nan 0.000 0.424 457 K N 7.524 127.836 120.400 -0.146 0.000 2.265 457 K HA 0.498 4.793 4.320 -0.042 0.000 0.267 457 K C -2.351 174.112 176.600 -0.228 0.000 0.994 457 K CA -1.372 54.725 56.287 -0.317 0.000 0.860 457 K CB 1.532 33.705 32.500 -0.545 0.000 1.099 457 K HN 0.277 nan 8.250 nan 0.000 0.448 458 P HA -0.002 nan 4.420 nan 0.000 0.273 458 P C -1.009 176.071 177.300 -0.366 0.000 1.258 458 P CA -0.294 62.642 63.100 -0.274 0.000 0.802 458 P CB 0.402 31.879 31.700 -0.371 0.000 1.040 459 N N 0.082 118.521 118.700 -0.435 0.000 2.419 459 N HA 0.214 4.929 4.740 -0.042 0.000 0.264 459 N C -0.814 174.561 175.510 -0.225 0.000 1.031 459 N CA 0.073 52.975 53.050 -0.246 0.000 0.951 459 N CB 0.078 38.470 38.487 -0.159 0.000 1.101 459 N HN 0.350 nan 8.380 nan 0.000 0.488 460 Y N -0.182 120.196 120.300 0.129 0.000 2.341 460 Y HA 0.156 4.680 4.550 -0.044 0.000 0.338 460 Y C 0.502 176.576 175.900 0.290 0.000 0.965 460 Y CA -1.178 57.103 58.100 0.301 0.000 1.108 460 Y CB 1.160 39.725 38.460 0.175 0.000 1.180 460 Y HN 0.444 nan 8.280 nan 0.000 0.458 461 D N 2.649 123.382 120.400 0.555 0.000 2.525 461 D HA -0.008 4.607 4.640 -0.042 0.000 0.235 461 D C 0.549 177.010 176.300 0.268 0.000 1.137 461 D CA 0.550 54.695 54.000 0.241 0.000 0.868 461 D CB 0.757 41.562 40.800 0.008 0.000 1.180 461 D HN 0.448 nan 8.370 nan 0.000 0.465 462 M N 2.386 122.093 119.600 0.178 0.000 2.333 462 M HA 0.020 4.474 4.480 -0.042 0.000 0.257 462 M C 1.567 177.961 176.300 0.158 0.000 1.078 462 M CA 0.137 55.534 55.300 0.162 0.000 1.005 462 M CB -0.286 32.386 32.600 0.119 0.000 1.444 462 M HN 0.433 nan 8.290 nan 0.000 0.496 463 T N 1.676 116.317 114.554 0.145 0.000 2.635 463 T HA -0.136 4.189 4.350 -0.042 0.000 0.267 463 T C 1.870 176.650 174.700 0.134 0.000 1.040 463 T CA 1.400 63.570 62.100 0.117 0.000 1.156 463 T CB -0.240 68.684 68.868 0.094 0.000 0.863 463 T HN 0.362 nan 8.240 nan 0.000 0.430 464 L N 0.439 121.769 121.223 0.180 0.000 2.492 464 L HA 0.027 4.342 4.340 -0.042 0.000 0.223 464 L C 2.627 179.686 176.870 0.315 0.000 1.132 464 L CA 0.742 55.684 54.840 0.169 0.000 0.850 464 L CB -0.544 41.563 42.059 0.081 0.000 0.966 464 L HN 0.306 nan 8.230 nan 0.000 0.454 465 T N -0.837 113.927 114.554 0.350 0.000 2.937 465 T HA -0.055 4.269 4.350 -0.042 0.000 0.260 465 T C 1.557 176.383 174.700 0.210 0.000 1.051 465 T CA 0.963 63.256 62.100 0.322 0.000 1.141 465 T CB -0.177 68.798 68.868 0.178 0.000 0.879 465 T HN 0.391 nan 8.240 nan 0.000 0.459 466 N N 1.841 120.638 118.700 0.161 0.000 2.060 466 N HA -0.171 4.544 4.740 -0.042 0.000 0.195 466 N C 2.059 177.648 175.510 0.131 0.000 1.028 466 N CA 1.266 54.391 53.050 0.126 0.000 0.861 466 N CB -0.208 38.339 38.487 0.099 0.000 1.029 466 N HN 0.348 nan 8.380 nan 0.000 0.428 467 A N 0.191 123.089 122.820 0.130 0.000 2.067 467 A HA -0.096 4.199 4.320 -0.042 0.000 0.219 467 A C 2.261 179.935 177.584 0.151 0.000 1.158 467 A CA 0.907 53.013 52.037 0.114 0.000 0.661 467 A CB -0.625 18.422 19.000 0.077 0.000 0.801 467 A HN 0.497 nan 8.150 nan 0.000 0.452 468 C N -1.132 118.288 119.300 0.200 0.000 2.486 468 C HA 0.118 4.552 4.460 -0.042 0.000 0.279 468 C C 2.457 177.616 174.990 0.282 0.000 1.302 468 C CA 0.543 59.722 59.018 0.269 0.000 1.720 468 C CB -1.206 26.712 27.740 0.297 0.000 2.030 468 C HN 0.626 nan 8.230 nan 0.000 0.490 469 I N 1.707 122.399 120.570 0.203 0.000 2.252 469 I HA -0.181 3.964 4.170 -0.042 0.000 0.245 469 I C 2.764 178.998 176.117 0.195 0.000 1.102 469 I CA 1.491 62.894 61.300 0.172 0.000 1.385 469 I CB -0.418 37.652 38.000 0.117 0.000 1.064 469 I HN 0.283 nan 8.210 nan 0.000 0.414 470 A N 0.531 123.458 122.820 0.179 0.000 1.877 470 A HA -0.219 4.076 4.320 -0.042 0.000 0.216 470 A C 2.222 179.949 177.584 0.239 0.000 1.186 470 A CA 1.500 53.640 52.037 0.172 0.000 0.620 470 A CB -0.848 18.229 19.000 0.127 0.000 0.822 470 A HN 0.364 nan 8.150 nan 0.000 0.443 471 L N -0.205 121.183 121.223 0.276 0.000 2.131 471 L HA -0.071 4.244 4.340 -0.042 0.000 0.210 471 L C 2.590 179.882 176.870 0.704 0.000 1.092 471 L CA 2.343 57.411 54.840 0.380 0.000 0.759 471 L CB -0.592 41.541 42.059 0.123 0.000 0.903 471 L HN 0.367 nan 8.230 nan 0.000 0.435 472 S N -1.585 114.514 115.700 0.665 0.000 2.383 472 S HA -0.165 4.280 4.470 -0.042 0.000 0.227 472 S C 1.933 176.769 174.600 0.393 0.000 1.026 472 S CA 0.884 59.405 58.200 0.535 0.000 0.981 472 S CB -0.166 63.180 63.200 0.245 0.000 0.818 472 S HN 0.552 nan 8.310 nan 0.000 0.472 473 Q N 0.919 120.903 119.800 0.306 0.000 2.119 473 Q HA 0.019 4.334 4.340 -0.042 0.000 0.201 473 Q C 2.354 178.510 176.000 0.261 0.000 0.972 473 Q CA 1.033 56.974 55.803 0.231 0.000 0.847 473 Q CB -0.381 28.455 28.738 0.163 0.000 0.903 473 Q HN 0.575 nan 8.270 nan 0.000 0.433 474 R N -0.764 119.921 120.500 0.309 0.000 2.091 474 R HA -0.176 4.139 4.340 -0.042 0.000 0.238 474 R C 2.071 178.603 176.300 0.387 0.000 1.136 474 R CA 1.610 57.885 56.100 0.291 0.000 0.959 474 R CB -0.274 30.198 30.300 0.286 0.000 0.856 474 R HN 0.305 nan 8.270 nan 0.000 0.437 475 W N 0.493 122.017 121.300 0.375 0.000 2.418 475 W HA 0.012 4.648 4.660 -0.040 0.000 0.292 475 W C 1.946 178.623 176.519 0.262 0.000 1.213 475 W CA 0.554 58.052 57.345 0.255 0.000 1.283 475 W CB -0.156 29.373 29.460 0.116 0.000 1.119 475 W HN 0.005 nan 8.180 nan 0.000 0.542 476 I N -0.135 120.678 120.570 0.405 0.000 2.315 476 I HA -0.252 3.893 4.170 -0.042 0.000 0.248 476 I C 2.517 178.755 176.117 0.201 0.000 1.117 476 I CA 1.841 63.286 61.300 0.241 0.000 1.404 476 I CB -0.764 37.328 38.000 0.153 0.000 1.071 476 I HN -0.014 nan 8.210 nan 0.000 0.419 477 T N -1.131 113.544 114.554 0.202 0.000 3.100 477 T HA 0.292 4.617 4.350 -0.042 0.000 0.253 477 T C 0.936 175.737 174.700 0.169 0.000 1.118 477 T CA 0.046 62.236 62.100 0.150 0.000 1.058 477 T CB -0.287 68.646 68.868 0.108 0.000 0.953 477 T HN 0.191 nan 8.240 nan 0.000 0.515 478 A N 1.590 124.555 122.820 0.243 0.000 2.520 478 A HA 0.482 4.777 4.320 -0.042 0.000 0.245 478 A C 0.277 178.019 177.584 0.264 0.000 1.072 478 A CA -0.254 51.901 52.037 0.198 0.000 0.761 478 A CB 0.074 19.185 19.000 0.185 0.000 1.004 478 A HN 0.476 nan 8.150 nan 0.000 0.499 479 K N 0.573 121.047 120.400 0.124 0.000 2.177 479 K HA 0.300 4.595 4.320 -0.042 0.000 0.238 479 K C 1.283 177.911 176.600 0.046 0.000 1.015 479 K CA -0.006 56.360 56.287 0.131 0.000 0.922 479 K CB 0.501 33.043 32.500 0.070 0.000 1.127 479 K HN 0.808 nan 8.250 nan 0.000 0.469 480 E N 1.027 121.267 120.200 0.067 0.000 2.108 480 E HA -0.309 4.016 4.350 -0.042 0.000 0.203 480 E C 0.824 177.397 176.600 -0.046 0.000 1.022 480 E CA 2.199 58.600 56.400 0.002 0.000 0.823 480 E CB -0.034 29.682 29.700 0.026 0.000 0.744 480 E HN 0.671 nan 8.360 nan 0.000 0.456 481 D N -0.251 120.127 120.400 -0.036 0.000 2.378 481 D HA -0.151 4.463 4.640 -0.042 0.000 0.227 481 D C 0.706 176.946 176.300 -0.099 0.000 1.012 481 D CA 0.687 54.652 54.000 -0.058 0.000 0.905 481 D CB -0.151 40.623 40.800 -0.044 0.000 0.895 481 D HN 0.266 nan 8.370 nan 0.000 0.532 482 D N 0.024 120.353 120.400 -0.119 0.000 2.366 482 D HA 0.078 4.693 4.640 -0.042 0.000 0.205 482 D C 2.259 178.390 176.300 -0.282 0.000 1.022 482 D CA -0.093 53.782 54.000 -0.208 0.000 0.868 482 D CB 0.476 41.164 40.800 -0.186 0.000 0.953 482 D HN 0.271 nan 8.370 nan 0.000 0.514 483 L N 1.046 122.171 121.223 -0.164 0.000 2.042 483 L HA -0.223 4.092 4.340 -0.042 0.000 0.210 483 L C 2.253 179.074 176.870 -0.082 0.000 1.076 483 L CA 0.998 55.791 54.840 -0.079 0.000 0.749 483 L CB -0.598 41.394 42.059 -0.111 0.000 0.893 483 L HN 0.018 nan 8.230 nan 0.000 0.432 484 N N 0.208 118.833 118.700 -0.125 0.000 2.182 484 N HA -0.245 4.470 4.740 -0.042 0.000 0.192 484 N C 1.759 177.166 175.510 -0.171 0.000 1.007 484 N CA 1.786 54.764 53.050 -0.120 0.000 0.873 484 N CB -0.042 38.377 38.487 -0.114 0.000 0.998 484 N HN 0.392 nan 8.380 nan 0.000 0.436 485 S N -1.885 113.620 115.700 -0.325 0.000 2.575 485 S HA 0.154 4.599 4.470 -0.042 0.000 0.215 485 S C 0.150 174.457 174.600 -0.488 0.000 0.966 485 S CA -0.548 57.415 58.200 -0.395 0.000 0.911 485 S CB -0.395 62.530 63.200 -0.457 0.000 0.780 485 S HN 0.120 nan 8.310 nan 0.000 0.514 486 F N 3.160 122.953 119.950 -0.260 0.000 2.412 486 F HA 0.523 5.025 4.527 -0.041 0.000 0.348 486 F C 0.810 176.548 175.800 -0.103 0.000 1.102 486 F CA -0.753 57.118 58.000 -0.215 0.000 1.196 486 F CB 0.511 39.271 39.000 -0.401 0.000 1.144 486 F HN 0.194 nan 8.300 nan 0.000 0.541 487 N N 1.065 119.887 118.700 0.204 0.000 2.329 487 N HA 0.356 5.070 4.740 -0.042 0.000 0.282 487 N C 0.435 176.095 175.510 0.250 0.000 1.198 487 N CA -0.116 53.016 53.050 0.137 0.000 0.790 487 N CB 2.121 40.642 38.487 0.056 0.000 1.579 487 N HN 0.597 nan 8.380 nan 0.000 0.475 488 A N 1.228 124.149 122.820 0.169 0.000 2.054 488 A HA -0.225 4.070 4.320 -0.042 0.000 0.223 488 A C 1.739 179.388 177.584 0.108 0.000 1.169 488 A CA 2.769 54.908 52.037 0.170 0.000 0.655 488 A CB -1.209 17.834 19.000 0.071 0.000 0.812 488 A HN 0.843 nan 8.150 nan 0.000 0.462 489 T N -3.095 111.510 114.554 0.084 0.000 3.118 489 T HA -0.027 4.298 4.350 -0.042 0.000 0.260 489 T C 0.930 175.652 174.700 0.037 0.000 1.139 489 T CA 1.022 63.146 62.100 0.040 0.000 1.085 489 T CB -0.279 68.604 68.868 0.024 0.000 0.934 489 T HN 0.406 nan 8.240 nan 0.000 0.518 490 D N 1.776 122.231 120.400 0.092 0.000 2.219 490 D HA 0.031 4.646 4.640 -0.042 0.000 0.205 490 D C 1.772 178.027 176.300 -0.075 0.000 0.970 490 D CA 0.749 54.788 54.000 0.065 0.000 0.851 490 D CB -0.098 40.841 40.800 0.232 0.000 0.943 490 D HN 0.456 nan 8.370 nan 0.000 0.488 491 L N 0.093 121.231 121.223 -0.140 0.000 2.567 491 L HA 0.134 4.449 4.340 -0.042 0.000 0.225 491 L C 2.160 178.969 176.870 -0.102 0.000 1.119 491 L CA -0.024 54.695 54.840 -0.203 0.000 0.871 491 L CB -0.116 41.779 42.059 -0.273 0.000 1.036 491 L HN -0.101 nan 8.230 nan 0.000 0.459 492 K N 0.931 121.296 120.400 -0.059 0.000 2.107 492 K HA -0.221 4.073 4.320 -0.042 0.000 0.211 492 K C 0.747 177.325 176.600 -0.036 0.000 1.049 492 K CA 1.831 58.096 56.287 -0.037 0.000 0.927 492 K CB 0.135 32.622 32.500 -0.021 0.000 0.714 492 K HN 0.282 nan 8.250 nan 0.000 0.452 493 D N -0.037 120.340 120.400 -0.038 0.000 2.501 493 D HA 0.121 4.736 4.640 -0.042 0.000 0.226 493 D C -0.574 175.704 176.300 -0.036 0.000 1.198 493 D CA 0.075 54.056 54.000 -0.031 0.000 0.830 493 D CB 0.413 41.202 40.800 -0.019 0.000 1.014 493 D HN 0.156 nan 8.370 nan 0.000 0.496 494 L N 1.293 122.488 121.223 -0.047 0.000 2.307 494 L HA 0.261 4.576 4.340 -0.042 0.000 0.284 494 L C 1.019 177.866 176.870 -0.040 0.000 1.023 494 L CA -0.673 54.142 54.840 -0.042 0.000 0.810 494 L CB 1.784 43.811 42.059 -0.054 0.000 1.231 494 L HN -0.117 nan 8.230 nan 0.000 0.423 495 S N 0.543 116.222 115.700 -0.036 0.000 2.617 495 S HA 0.066 4.511 4.470 -0.042 0.000 0.259 495 S C 1.323 175.907 174.600 -0.026 0.000 1.301 495 S CA -0.113 58.069 58.200 -0.031 0.000 0.984 495 S CB 1.227 64.418 63.200 -0.014 0.000 0.954 495 S HN 0.752 nan 8.310 nan 0.000 0.572 496 S N 0.395 116.047 115.700 -0.080 0.000 2.383 496 S HA -0.239 4.206 4.470 -0.042 0.000 0.229 496 S C 1.513 176.051 174.600 -0.102 0.000 1.030 496 S CA 1.611 59.731 58.200 -0.135 0.000 1.002 496 S CB -1.333 61.736 63.200 -0.218 0.000 0.829 496 S HN 0.875 nan 8.310 nan 0.000 0.467 497 H N 1.718 120.817 119.070 0.048 0.000 2.352 497 H HA -0.002 4.527 4.556 -0.044 0.000 0.299 497 H C 2.490 177.953 175.328 0.225 0.000 1.097 497 H CA 1.922 58.067 56.048 0.161 0.000 1.311 497 H CB -0.344 29.544 29.762 0.210 0.000 1.377 497 H HN 0.523 nan 8.280 nan 0.000 0.504 498 Q N -0.040 119.877 119.800 0.194 0.000 2.230 498 Q HA -0.039 4.276 4.340 -0.042 0.000 0.202 498 Q C 2.143 178.267 176.000 0.208 0.000 0.963 498 Q CA 0.610 56.548 55.803 0.226 0.000 0.866 498 Q CB 0.105 28.892 28.738 0.081 0.000 0.931 498 Q HN 0.461 nan 8.270 nan 0.000 0.452 499 L N 0.500 121.789 121.223 0.110 0.000 2.056 499 L HA -0.198 4.117 4.340 -0.042 0.000 0.207 499 L C 2.164 179.086 176.870 0.087 0.000 1.078 499 L CA 0.960 55.845 54.840 0.075 0.000 0.749 499 L CB -0.265 41.783 42.059 -0.019 0.000 0.901 499 L HN 0.280 nan 8.230 nan 0.000 0.433 500 N N 0.056 118.799 118.700 0.071 0.000 2.069 500 N HA -0.271 4.444 4.740 -0.042 0.000 0.191 500 N C 1.769 177.337 175.510 0.097 0.000 1.031 500 N CA 1.594 54.680 53.050 0.060 0.000 0.852 500 N CB 0.033 38.578 38.487 0.095 0.000 1.018 500 N HN 0.189 nan 8.380 nan 0.000 0.423 501 E N -0.546 119.779 120.200 0.208 0.000 2.106 501 E HA -0.120 4.204 4.350 -0.042 0.000 0.192 501 E C 1.738 178.425 176.600 0.145 0.000 0.984 501 E CA 0.709 57.204 56.400 0.158 0.000 0.806 501 E CB -0.639 29.204 29.700 0.239 0.000 0.750 501 E HN 0.445 nan 8.360 nan 0.000 0.458 502 F N 0.760 120.745 119.950 0.058 0.000 2.091 502 F HA -0.179 4.323 4.527 -0.042 0.000 0.299 502 F C 1.695 177.484 175.800 -0.018 0.000 1.103 502 F CA 1.680 59.699 58.000 0.031 0.000 1.228 502 F CB -0.419 38.593 39.000 0.021 0.000 0.984 502 F HN 0.079 nan 8.300 nan 0.000 0.477 503 L N -0.083 120.990 121.223 -0.250 0.000 2.141 503 L HA -0.110 4.205 4.340 -0.042 0.000 0.209 503 L C 2.800 179.495 176.870 -0.292 0.000 1.094 503 L CA 1.028 55.618 54.840 -0.417 0.000 0.763 503 L CB -1.143 40.748 42.059 -0.280 0.000 0.908 503 L HN 0.267 nan 8.230 nan 0.000 0.437 504 A N -0.744 121.975 122.820 -0.167 0.000 1.902 504 A HA -0.206 4.089 4.320 -0.042 0.000 0.217 504 A C 2.282 179.785 177.584 -0.137 0.000 1.181 504 A CA 1.202 53.163 52.037 -0.128 0.000 0.623 504 A CB -0.359 18.597 19.000 -0.074 0.000 0.818 504 A HN 0.357 nan 8.150 nan 0.000 0.443 505 Q N -0.424 119.299 119.800 -0.129 0.000 2.030 505 Q HA -0.159 4.156 4.340 -0.042 0.000 0.204 505 Q C 2.250 178.165 176.000 -0.142 0.000 0.986 505 Q CA 2.286 58.029 55.803 -0.099 0.000 0.843 505 Q CB -1.073 27.641 28.738 -0.039 0.000 0.904 505 Q HN 0.671 nan 8.270 nan 0.000 0.420 506 T N 1.906 116.300 114.554 -0.266 0.000 2.777 506 T HA -0.113 4.211 4.350 -0.042 0.000 0.266 506 T C 1.885 176.462 174.700 -0.205 0.000 1.040 506 T CA 0.905 62.841 62.100 -0.273 0.000 1.141 506 T CB -0.299 68.262 68.868 -0.512 0.000 0.868 506 T HN 0.118 nan 8.240 nan 0.000 0.444 507 L N 1.289 122.381 121.223 -0.218 0.000 2.191 507 L HA -0.057 4.258 4.340 -0.042 0.000 0.212 507 L C 2.333 179.116 176.870 -0.145 0.000 1.103 507 L CA 1.637 56.364 54.840 -0.189 0.000 0.769 507 L CB -0.634 41.298 42.059 -0.211 0.000 0.908 507 L HN 0.244 nan 8.230 nan 0.000 0.438 508 Q N -0.768 118.958 119.800 -0.122 0.000 2.226 508 Q HA -0.161 4.154 4.340 -0.042 0.000 0.204 508 Q C 1.535 177.487 176.000 -0.079 0.000 0.975 508 Q CA 1.256 57.004 55.803 -0.093 0.000 0.866 508 Q CB 0.028 28.723 28.738 -0.072 0.000 0.915 508 Q HN 0.382 nan 8.270 nan 0.000 0.440 509 R N -0.028 120.426 120.500 -0.078 0.000 2.388 509 R HA 0.237 4.552 4.340 -0.042 0.000 0.247 509 R C -0.217 176.036 176.300 -0.079 0.000 0.931 509 R CA 0.001 56.064 56.100 -0.062 0.000 1.082 509 R CB 0.346 30.624 30.300 -0.038 0.000 1.135 509 R HN 0.071 nan 8.270 nan 0.000 0.525 510 A N 2.434 125.193 122.820 -0.103 0.000 2.462 510 A HA 0.316 4.610 4.320 -0.042 0.000 0.243 510 A C -1.835 175.686 177.584 -0.105 0.000 1.076 510 A CA -0.918 51.048 52.037 -0.118 0.000 0.773 510 A CB -0.229 18.683 19.000 -0.146 0.000 1.010 510 A HN 0.057 nan 8.150 nan 0.000 0.493 511 P HA 0.543 nan 4.420 nan 0.000 0.281 511 P C -1.009 176.217 177.300 -0.123 0.000 1.249 511 P CA -0.437 62.587 63.100 -0.127 0.000 0.810 511 P CB 0.936 32.559 31.700 -0.128 0.000 1.008 512 L N 3.015 124.156 121.223 -0.137 0.000 2.358 512 L HA 0.542 4.857 4.340 -0.042 0.000 0.268 512 L C -2.143 174.613 176.870 -0.189 0.000 1.032 512 L CA -2.186 52.556 54.840 -0.164 0.000 0.805 512 L CB 0.338 42.327 42.059 -0.116 0.000 1.253 512 L HN 0.291 nan 8.230 nan 0.000 0.452 513 P HA -0.003 nan 4.420 nan 0.000 0.267 513 P C 0.528 177.766 177.300 -0.103 0.000 1.200 513 P CA -0.282 62.705 63.100 -0.188 0.000 0.772 513 P CB 0.476 32.032 31.700 -0.240 0.000 0.855 514 L N 3.770 124.934 121.223 -0.099 0.000 2.042 514 L HA -0.106 4.209 4.340 -0.042 0.000 0.210 514 L C 2.263 179.033 176.870 -0.168 0.000 1.076 514 L CA 2.632 57.377 54.840 -0.159 0.000 0.749 514 L CB -1.672 40.307 42.059 -0.134 0.000 0.893 514 L HN 0.552 nan 8.230 nan 0.000 0.432 515 G N -1.697 107.078 108.800 -0.042 0.000 2.529 515 G HA2 -0.383 3.551 3.960 -0.042 0.000 0.219 515 G HA3 -0.383 3.551 3.960 -0.042 0.000 0.219 515 G C 1.383 176.323 174.900 0.066 0.000 1.177 515 G CA 1.328 46.432 45.100 0.007 0.000 0.773 515 G HN 0.561 nan 8.290 nan 0.000 0.573 516 H N 0.411 119.474 119.070 -0.010 0.000 2.319 516 H HA -0.039 4.492 4.556 -0.042 0.000 0.299 516 H C 2.709 178.045 175.328 0.013 0.000 1.092 516 H CA 1.255 57.374 56.048 0.118 0.000 1.302 516 H CB -0.223 29.641 29.762 0.170 0.000 1.373 516 H HN 0.235 nan 8.280 nan 0.000 0.497 517 I N 0.925 121.501 120.570 0.009 0.000 2.163 517 I HA -0.241 3.904 4.170 -0.042 0.000 0.243 517 I C 2.043 178.010 176.117 -0.251 0.000 1.085 517 I CA 1.351 62.587 61.300 -0.107 0.000 1.347 517 I CB -0.967 36.913 38.000 -0.200 0.000 1.044 517 I HN 0.242 nan 8.210 nan 0.000 0.408 518 K N 0.260 120.346 120.400 -0.523 0.000 2.103 518 K HA -0.227 4.068 4.320 -0.042 0.000 0.207 518 K C 2.240 178.724 176.600 -0.193 0.000 1.048 518 K CA 1.442 57.379 56.287 -0.584 0.000 0.930 518 K CB -0.154 32.039 32.500 -0.511 0.000 0.716 518 K HN 0.078 nan 8.250 nan 0.000 0.444 519 R N 1.079 121.525 120.500 -0.090 0.000 2.090 519 R HA 0.022 4.337 4.340 -0.042 0.000 0.228 519 R C 2.081 178.351 176.300 -0.050 0.000 1.110 519 R CA 1.201 57.298 56.100 -0.005 0.000 0.973 519 R CB -0.245 30.106 30.300 0.085 0.000 0.869 519 R HN 0.131 nan 8.270 nan 0.000 0.440 520 M N 0.130 119.637 119.600 -0.155 0.000 2.080 520 M HA -0.235 4.220 4.480 -0.042 0.000 0.260 520 M C 2.105 178.135 176.300 -0.450 0.000 1.068 520 M CA 2.194 57.176 55.300 -0.530 0.000 1.109 520 M CB -0.122 32.130 32.600 -0.579 0.000 1.342 520 M HN 0.236 nan 8.290 nan 0.000 0.405 521 Q N 0.630 120.361 119.800 -0.114 0.000 2.079 521 Q HA -0.234 4.081 4.340 -0.042 0.000 0.200 521 Q C 1.664 177.613 176.000 -0.085 0.000 0.974 521 Q CA 2.337 58.122 55.803 -0.030 0.000 0.840 521 Q CB -0.448 28.594 28.738 0.507 0.000 0.898 521 Q HN 0.653 nan 8.270 nan 0.000 0.430 522 E N -0.798 119.368 120.200 -0.056 0.000 2.085 522 E HA -0.176 4.149 4.350 -0.042 0.000 0.194 522 E C 1.604 178.140 176.600 -0.108 0.000 0.994 522 E CA 2.044 58.416 56.400 -0.048 0.000 0.801 522 E CB 0.070 29.752 29.700 -0.030 0.000 0.743 522 E HN 0.416 nan 8.360 nan 0.000 0.453 523 V N -2.439 117.344 119.914 -0.218 0.000 3.431 523 V HA 0.067 4.162 4.120 -0.042 0.000 0.253 523 V C 1.225 177.207 176.094 -0.187 0.000 1.184 523 V CA 0.317 62.489 62.300 -0.214 0.000 1.104 523 V CB -0.280 31.396 31.823 -0.245 0.000 0.799 523 V HN 0.167 nan 8.190 nan 0.000 0.462 524 Y N 0.581 120.640 120.300 -0.402 0.000 2.445 524 Y HA 0.403 4.928 4.550 -0.042 0.000 0.247 524 Y C 1.309 176.788 175.900 -0.702 0.000 1.129 524 Y CA -0.880 56.796 58.100 -0.706 0.000 1.251 524 Y CB -0.998 36.605 38.460 -1.429 0.000 1.176 524 Y HN 0.457 nan 8.280 nan 0.000 0.522 525 N N 0.493 118.987 118.700 -0.344 0.000 2.707 525 N HA -0.258 4.457 4.740 -0.042 0.000 0.253 525 N C -0.006 175.377 175.510 -0.211 0.000 0.998 525 N CA -0.109 52.820 53.050 -0.202 0.000 0.751 525 N CB -0.847 37.587 38.487 -0.088 0.000 0.920 525 N HN 0.088 nan 8.380 nan 0.000 0.539 526 F N 0.447 120.140 119.950 -0.428 0.000 2.333 526 F HA -0.058 4.445 4.527 -0.040 0.000 0.300 526 F C 2.195 177.776 175.800 -0.364 0.000 1.083 526 F CA 0.650 58.239 58.000 -0.686 0.000 1.395 526 F CB -0.385 37.585 39.000 -1.716 0.000 1.056 526 F HN 0.282 nan 8.300 nan 0.000 0.529 527 N N 0.195 118.958 118.700 0.105 0.000 2.364 527 N HA -0.115 4.600 4.740 -0.042 0.000 0.183 527 N C 1.987 177.577 175.510 0.132 0.000 1.022 527 N CA 1.144 54.351 53.050 0.262 0.000 0.883 527 N CB -0.386 38.250 38.487 0.248 0.000 0.965 527 N HN 0.267 nan 8.380 nan 0.000 0.438 528 A N 0.365 123.229 122.820 0.073 0.000 2.072 528 A HA 0.142 4.437 4.320 -0.042 0.000 0.216 528 A C 1.042 178.651 177.584 0.042 0.000 1.156 528 A CA -0.092 51.973 52.037 0.047 0.000 0.701 528 A CB -0.075 18.940 19.000 0.025 0.000 0.816 528 A HN 0.146 nan 8.150 nan 0.000 0.458 529 I N 1.557 122.158 120.570 0.052 0.000 2.598 529 I HA -0.027 4.118 4.170 -0.042 0.000 0.284 529 I C 0.410 176.542 176.117 0.025 0.000 1.140 529 I CA -0.154 61.166 61.300 0.034 0.000 1.420 529 I CB 0.556 38.577 38.000 0.034 0.000 1.387 529 I HN 0.277 nan 8.210 nan 0.000 0.553 530 N N 4.129 122.835 118.700 0.010 0.000 2.282 530 N HA -0.035 4.680 4.740 -0.042 0.000 0.185 530 N C 0.535 176.043 175.510 -0.003 0.000 1.099 530 N CA 0.102 53.156 53.050 0.006 0.000 0.878 530 N CB 0.027 38.519 38.487 0.007 0.000 0.993 530 N HN 0.555 nan 8.380 nan 0.000 0.481 531 N N 2.239 120.932 118.700 -0.011 0.000 2.332 531 N HA -0.091 4.624 4.740 -0.042 0.000 0.274 531 N C 1.223 176.712 175.510 -0.034 0.000 1.351 531 N CA 0.252 53.292 53.050 -0.016 0.000 0.875 531 N CB 0.687 39.154 38.487 -0.035 0.000 1.140 531 N HN 0.167 nan 8.380 nan 0.000 0.489 532 S N 3.534 119.219 115.700 -0.025 0.000 2.383 532 S HA -0.104 4.340 4.470 -0.042 0.000 0.227 532 S C 1.290 175.714 174.600 -0.294 0.000 1.026 532 S CA 0.604 58.717 58.200 -0.146 0.000 0.981 532 S CB -0.047 63.126 63.200 -0.045 0.000 0.818 532 S HN 0.602 nan 8.310 nan 0.000 0.472 533 E N 1.588 121.755 120.200 -0.055 0.000 2.058 533 E HA -0.071 4.254 4.350 -0.042 0.000 0.194 533 E C 2.161 178.776 176.600 0.025 0.000 0.997 533 E CA 1.375 57.800 56.400 0.042 0.000 0.801 533 E CB -0.476 29.306 29.700 0.137 0.000 0.746 533 E HN 0.616 nan 8.360 nan 0.000 0.450 534 I N 0.600 121.150 120.570 -0.033 0.000 2.142 534 I HA -0.264 3.880 4.170 -0.042 0.000 0.240 534 I C 2.879 178.953 176.117 -0.071 0.000 1.078 534 I CA 1.130 62.378 61.300 -0.087 0.000 1.343 534 I CB -0.277 37.641 38.000 -0.138 0.000 1.046 534 I HN 0.023 nan 8.210 nan 0.000 0.405 535 R N 0.707 121.179 120.500 -0.046 0.000 2.081 535 R HA -0.229 4.086 4.340 -0.042 0.000 0.235 535 R C 2.467 178.757 176.300 -0.016 0.000 1.131 535 R CA 1.672 57.790 56.100 0.029 0.000 0.960 535 R CB -0.429 29.875 30.300 0.006 0.000 0.856 535 R HN 0.258 nan 8.270 nan 0.000 0.436 536 F N 1.541 121.307 119.950 -0.307 0.000 2.043 536 F HA -0.240 4.267 4.527 -0.034 0.000 0.297 536 F C 2.102 177.787 175.800 -0.193 0.000 1.121 536 F CA 1.927 59.711 58.000 -0.360 0.000 1.199 536 F CB -0.336 38.240 39.000 -0.708 0.000 0.968 536 F HN -0.081 nan 8.300 nan 0.000 0.478 537 R N -0.270 119.945 120.500 -0.476 0.000 2.096 537 R HA -0.232 4.083 4.340 -0.042 0.000 0.235 537 R C 2.393 178.509 176.300 -0.307 0.000 1.127 537 R CA 1.753 57.543 56.100 -0.517 0.000 0.968 537 R CB -1.153 28.992 30.300 -0.259 0.000 0.861 537 R HN 0.714 nan 8.270 nan 0.000 0.440 538 W N 1.635 122.726 121.300 -0.348 0.000 2.381 538 W HA -0.141 4.493 4.660 -0.044 0.000 0.301 538 W C 1.277 177.685 176.519 -0.186 0.000 1.205 538 W CA 1.008 58.200 57.345 -0.255 0.000 1.285 538 W CB -0.175 29.145 29.460 -0.234 0.000 1.133 538 W HN 0.059 nan 8.180 nan 0.000 0.521 539 L N 0.866 121.823 121.223 -0.443 0.000 2.042 539 L HA -0.238 4.077 4.340 -0.042 0.000 0.210 539 L C 2.936 179.526 176.870 -0.468 0.000 1.076 539 L CA 1.490 56.022 54.840 -0.513 0.000 0.749 539 L CB -0.902 40.974 42.059 -0.305 0.000 0.893 539 L HN -0.051 nan 8.230 nan 0.000 0.432 540 R N -0.142 120.070 120.500 -0.480 0.000 2.080 540 R HA -0.213 4.102 4.340 -0.042 0.000 0.236 540 R C 2.267 178.347 176.300 -0.368 0.000 1.137 540 R CA 1.604 57.444 56.100 -0.433 0.000 0.943 540 R CB -0.713 29.253 30.300 -0.557 0.000 0.846 540 R HN 0.198 nan 8.270 nan 0.000 0.431 541 L N 0.829 121.830 121.223 -0.369 0.000 2.079 541 L HA -0.219 4.096 4.340 -0.042 0.000 0.210 541 L C 2.191 178.856 176.870 -0.341 0.000 1.081 541 L CA 1.691 56.349 54.840 -0.304 0.000 0.752 541 L CB -0.475 41.450 42.059 -0.224 0.000 0.896 541 L HN 0.205 nan 8.230 nan 0.000 0.433 542 C N -0.448 118.559 119.300 -0.488 0.000 2.436 542 C HA -0.141 4.294 4.460 -0.042 0.000 0.277 542 C C 2.671 177.481 174.990 -0.300 0.000 1.241 542 C CA 0.677 59.448 59.018 -0.412 0.000 1.721 542 C CB -0.933 26.456 27.740 -0.585 0.000 2.043 542 C HN 0.581 nan 8.230 nan 0.000 0.472 543 I N 0.885 121.260 120.570 -0.325 0.000 2.286 543 I HA -0.177 3.968 4.170 -0.042 0.000 0.248 543 I C 2.472 178.338 176.117 -0.417 0.000 1.115 543 I CA 1.640 62.741 61.300 -0.330 0.000 1.392 543 I CB -1.543 36.343 38.000 -0.189 0.000 1.065 543 I HN 0.549 nan 8.210 nan 0.000 0.418 544 Q N -0.209 119.407 119.800 -0.307 0.000 2.297 544 Q HA -0.031 4.284 4.340 -0.042 0.000 0.204 544 Q C 1.900 177.732 176.000 -0.280 0.000 0.962 544 Q CA 0.982 56.627 55.803 -0.263 0.000 0.879 544 Q CB -0.025 28.595 28.738 -0.197 0.000 0.947 544 Q HN 0.331 nan 8.270 nan 0.000 0.462 545 S N 0.245 115.773 115.700 -0.286 0.000 2.605 545 S HA 0.094 4.539 4.470 -0.042 0.000 0.217 545 S C -0.136 174.293 174.600 -0.284 0.000 0.958 545 S CA -0.042 58.014 58.200 -0.240 0.000 0.919 545 S CB 0.196 63.281 63.200 -0.193 0.000 0.780 545 S HN 0.274 nan 8.310 nan 0.000 0.507 546 K N -0.004 120.082 120.400 -0.523 0.000 3.161 546 K HA -0.160 4.135 4.320 -0.042 0.000 0.270 546 K C -1.019 175.403 176.600 -0.295 0.000 1.115 546 K CA 0.311 56.083 56.287 -0.859 0.000 0.789 546 K CB -1.364 30.855 32.500 -0.468 0.000 1.256 546 K HN 0.467 nan 8.250 nan 0.000 0.492 547 W N 2.412 123.490 121.300 -0.370 0.000 2.316 547 W HA 0.248 4.883 4.660 -0.042 0.000 0.339 547 W C 0.844 177.374 176.519 0.018 0.000 1.002 547 W CA -1.076 56.193 57.345 -0.127 0.000 1.465 547 W CB -0.086 29.280 29.460 -0.156 0.000 1.300 547 W HN 0.186 nan 8.180 nan 0.000 0.378 548 E N 1.809 122.224 120.200 0.358 0.000 2.197 548 E HA -0.320 4.005 4.350 -0.042 0.000 0.205 548 E C 1.081 177.613 176.600 -0.114 0.000 1.029 548 E CA 2.252 58.774 56.400 0.205 0.000 0.828 548 E CB 0.247 30.060 29.700 0.189 0.000 0.737 548 E HN 0.411 nan 8.360 nan 0.000 0.464 549 D N -0.437 119.667 120.400 -0.493 0.000 2.263 549 D HA -0.102 4.513 4.640 -0.042 0.000 0.208 549 D C 1.499 177.444 176.300 -0.591 0.000 0.971 549 D CA 1.069 54.694 54.000 -0.626 0.000 0.867 549 D CB -0.111 40.110 40.800 -0.966 0.000 0.929 549 D HN 0.234 nan 8.370 nan 0.000 0.492 550 A N -0.050 122.414 122.820 -0.594 0.000 2.169 550 A HA 0.056 4.351 4.320 -0.042 0.000 0.212 550 A C 2.095 179.543 177.584 -0.227 0.000 1.153 550 A CA -0.006 51.776 52.037 -0.425 0.000 0.756 550 A CB -0.387 18.363 19.000 -0.417 0.000 0.813 550 A HN 0.141 nan 8.150 nan 0.000 0.471 551 I N 0.997 121.487 120.570 -0.134 0.000 2.068 551 I HA -0.228 3.916 4.170 -0.042 0.000 0.238 551 I C -0.190 175.869 176.117 -0.097 0.000 1.046 551 I CA 2.035 63.297 61.300 -0.063 0.000 1.306 551 I CB -1.200 36.786 38.000 -0.024 0.000 1.023 551 I HN 0.249 nan 8.210 nan 0.000 0.399 552 P HA -0.154 nan 4.420 nan 0.000 0.217 552 P C 1.953 179.191 177.300 -0.102 0.000 1.150 552 P CA 1.691 64.736 63.100 -0.091 0.000 0.832 552 P CB -0.144 31.508 31.700 -0.080 0.000 0.787 553 L N -0.557 120.590 121.223 -0.127 0.000 2.046 553 L HA -0.140 4.175 4.340 -0.042 0.000 0.208 553 L C 2.800 179.595 176.870 -0.125 0.000 1.077 553 L CA 1.768 56.539 54.840 -0.115 0.000 0.747 553 L CB -1.492 40.492 42.059 -0.124 0.000 0.896 553 L HN -0.050 nan 8.230 nan 0.000 0.432 554 A N 0.296 123.024 122.820 -0.153 0.000 1.898 554 A HA -0.121 4.174 4.320 -0.042 0.000 0.216 554 A C 2.301 179.763 177.584 -0.203 0.000 1.181 554 A CA 1.270 53.205 52.037 -0.169 0.000 0.620 554 A CB -0.636 18.261 19.000 -0.171 0.000 0.819 554 A HN 0.328 nan 8.150 nan 0.000 0.442 555 L N -0.605 120.506 121.223 -0.186 0.000 2.017 555 L HA -0.216 4.099 4.340 -0.042 0.000 0.208 555 L C 2.659 179.413 176.870 -0.193 0.000 1.073 555 L CA 1.976 56.685 54.840 -0.218 0.000 0.745 555 L CB -0.424 41.560 42.059 -0.126 0.000 0.894 555 L HN 0.441 nan 8.230 nan 0.000 0.432 556 K N 0.130 120.456 120.400 -0.124 0.000 2.032 556 K HA -0.268 4.027 4.320 -0.042 0.000 0.209 556 K C 2.229 178.778 176.600 -0.086 0.000 1.048 556 K CA 1.971 58.207 56.287 -0.084 0.000 0.927 556 K CB -0.125 32.340 32.500 -0.057 0.000 0.712 556 K HN 0.183 nan 8.250 nan 0.000 0.441 557 M N -0.159 119.384 119.600 -0.095 0.000 2.254 557 M HA -0.082 4.373 4.480 -0.042 0.000 0.265 557 M C 1.863 178.116 176.300 -0.078 0.000 1.066 557 M CA 1.493 56.752 55.300 -0.068 0.000 1.123 557 M CB 0.024 32.586 32.600 -0.063 0.000 1.388 557 M HN 0.228 nan 8.290 nan 0.000 0.425 558 A N -0.390 122.319 122.820 -0.184 0.000 2.014 558 A HA -0.109 4.186 4.320 -0.042 0.000 0.218 558 A C 2.033 179.538 177.584 -0.132 0.000 1.163 558 A CA 1.903 53.785 52.037 -0.257 0.000 0.652 558 A CB -0.839 17.720 19.000 -0.736 0.000 0.808 558 A HN 0.679 nan 8.150 nan 0.000 0.449 559 T N -3.908 110.563 114.554 -0.139 0.000 3.000 559 T HA 0.148 4.473 4.350 -0.042 0.000 0.248 559 T C 1.345 176.034 174.700 -0.017 0.000 1.034 559 T CA 0.678 62.717 62.100 -0.102 0.000 1.060 559 T CB -0.124 68.515 68.868 -0.382 0.000 0.983 559 T HN 0.456 nan 8.240 nan 0.000 0.482 560 E N 1.329 121.525 120.200 -0.008 0.000 2.478 560 E HA 0.040 4.365 4.350 -0.042 0.000 0.198 560 E C 0.484 177.115 176.600 0.052 0.000 1.046 560 E CA 0.416 56.836 56.400 0.033 0.000 0.870 560 E CB 0.069 29.782 29.700 0.022 0.000 0.818 560 E HN 0.753 nan 8.360 nan 0.000 0.527 561 Q N -2.357 117.477 119.800 0.056 0.000 2.565 561 Q HA 0.531 4.846 4.340 -0.042 0.000 0.294 561 Q C 0.051 176.096 176.000 0.074 0.000 1.005 561 Q CA -0.820 55.028 55.803 0.075 0.000 0.771 561 Q CB 1.133 29.929 28.738 0.096 0.000 1.486 561 Q HN -0.063 nan 8.270 nan 0.000 0.422 562 G N -0.041 108.791 108.800 0.054 0.000 4.299 562 G HA2 0.105 4.040 3.960 -0.042 0.000 0.290 562 G HA3 0.105 4.040 3.960 -0.042 0.000 0.290 562 G C -0.636 174.203 174.900 -0.102 0.000 1.019 562 G CA -0.556 44.558 45.100 0.023 0.000 0.790 562 G HN 0.503 nan 8.290 nan 0.000 0.452 563 R N 1.165 121.579 120.500 -0.143 0.000 2.483 563 R HA 0.157 4.472 4.340 -0.042 0.000 0.329 563 R C 1.625 177.687 176.300 -0.397 0.000 0.961 563 R CA -0.229 55.665 56.100 -0.344 0.000 1.041 563 R CB 0.041 30.096 30.300 -0.409 0.000 0.930 563 R HN 0.214 nan 8.270 nan 0.000 0.413 564 M N 3.474 122.805 119.600 -0.449 0.000 2.116 564 M HA -0.334 4.121 4.480 -0.042 0.000 0.255 564 M C 2.072 178.188 176.300 -0.307 0.000 1.075 564 M CA 2.063 57.153 55.300 -0.349 0.000 1.087 564 M CB -0.354 31.984 32.600 -0.437 0.000 1.340 564 M HN 0.645 nan 8.290 nan 0.000 0.402 565 K N 0.103 120.230 120.400 -0.455 0.000 2.089 565 K HA -0.212 4.083 4.320 -0.042 0.000 0.210 565 K C 1.513 177.815 176.600 -0.497 0.000 1.048 565 K CA 1.814 57.800 56.287 -0.501 0.000 0.926 565 K CB -0.008 32.034 32.500 -0.764 0.000 0.714 565 K HN 0.202 nan 8.250 nan 0.000 0.448 566 F N -0.247 119.397 119.950 -0.510 0.000 2.274 566 F HA 0.067 4.576 4.527 -0.030 0.000 0.288 566 F C 2.550 178.288 175.800 -0.104 0.000 1.069 566 F CA 0.654 58.325 58.000 -0.549 0.000 1.343 566 F CB -1.051 37.694 39.000 -0.425 0.000 1.089 566 F HN -0.077 nan 8.300 nan 0.000 0.517 567 T N 0.542 115.148 114.554 0.088 0.000 2.777 567 T HA -0.119 4.205 4.350 -0.042 0.000 0.266 567 T C 2.161 176.979 174.700 0.197 0.000 1.040 567 T CA 1.294 63.469 62.100 0.126 0.000 1.141 567 T CB -0.155 68.792 68.868 0.131 0.000 0.868 567 T HN 0.104 nan 8.240 nan 0.000 0.444 568 R N 0.748 121.318 120.500 0.117 0.000 2.070 568 R HA -0.061 4.254 4.340 -0.042 0.000 0.233 568 R C -0.555 175.830 176.300 0.141 0.000 1.137 568 R CA 1.524 57.695 56.100 0.118 0.000 0.945 568 R CB -1.228 29.089 30.300 0.028 0.000 0.845 568 R HN 0.356 nan 8.270 nan 0.000 0.430 569 P HA -0.050 nan 4.420 nan 0.000 0.225 569 P C 1.022 178.404 177.300 0.136 0.000 1.156 569 P CA 0.945 64.139 63.100 0.157 0.000 0.787 569 P CB 0.059 31.908 31.700 0.248 0.000 0.802 570 L N -2.291 119.029 121.223 0.160 0.000 2.017 570 L HA -0.168 4.147 4.340 -0.042 0.000 0.208 570 L C 2.289 179.128 176.870 -0.052 0.000 1.073 570 L CA 1.550 56.395 54.840 0.007 0.000 0.745 570 L CB -0.947 41.075 42.059 -0.062 0.000 0.894 570 L HN -0.088 nan 8.230 nan 0.000 0.432 571 F N 0.385 120.341 119.950 0.011 0.000 2.102 571 F HA -0.237 4.263 4.527 -0.045 0.000 0.298 571 F C 2.653 178.437 175.800 -0.026 0.000 1.105 571 F CA 1.586 59.573 58.000 -0.023 0.000 1.239 571 F CB -0.456 38.509 39.000 -0.058 0.000 0.991 571 F HN -0.081 nan 8.300 nan 0.000 0.474 572 K N 0.297 120.800 120.400 0.172 0.000 2.001 572 K HA -0.227 4.068 4.320 -0.042 0.000 0.214 572 K C 1.816 178.461 176.600 0.075 0.000 1.050 572 K CA 2.125 58.466 56.287 0.091 0.000 0.934 572 K CB -0.311 32.221 32.500 0.053 0.000 0.718 572 K HN 0.067 nan 8.250 nan 0.000 0.443 573 D N 0.580 121.007 120.400 0.045 0.000 2.103 573 D HA -0.208 4.407 4.640 -0.042 0.000 0.190 573 D C 1.903 178.246 176.300 0.073 0.000 0.997 573 D CA 1.266 55.278 54.000 0.020 0.000 0.833 573 D CB -0.342 40.431 40.800 -0.045 0.000 0.961 573 D HN 0.170 nan 8.370 nan 0.000 0.447 574 L N 0.335 121.599 121.223 0.069 0.000 2.089 574 L HA -0.251 4.063 4.340 -0.042 0.000 0.213 574 L C 2.379 179.334 176.870 0.142 0.000 1.079 574 L CA 1.411 56.317 54.840 0.109 0.000 0.758 574 L CB -0.370 41.710 42.059 0.035 0.000 0.891 574 L HN 0.025 nan 8.230 nan 0.000 0.433 575 A N -0.640 122.259 122.820 0.131 0.000 1.968 575 A HA 0.015 4.310 4.320 -0.042 0.000 0.217 575 A C 2.423 180.165 177.584 0.263 0.000 1.169 575 A CA 1.273 53.408 52.037 0.163 0.000 0.638 575 A CB -0.482 18.582 19.000 0.107 0.000 0.812 575 A HN 0.384 nan 8.150 nan 0.000 0.446 576 A N -1.384 121.546 122.820 0.183 0.000 2.119 576 A HA 0.236 4.530 4.320 -0.042 0.000 0.216 576 A C 0.690 178.401 177.584 0.212 0.000 1.152 576 A CA 0.120 52.249 52.037 0.154 0.000 0.708 576 A CB -0.348 18.703 19.000 0.086 0.000 0.805 576 A HN 0.448 nan 8.150 nan 0.000 0.460 577 F N 2.597 122.572 119.950 0.042 0.000 2.444 577 F HA 0.273 4.774 4.527 -0.043 0.000 0.360 577 F C 0.992 176.826 175.800 0.057 0.000 1.106 577 F CA -1.689 56.327 58.000 0.027 0.000 1.170 577 F CB 0.479 39.482 39.000 0.004 0.000 1.113 577 F HN 0.354 nan 8.300 nan 0.000 0.521 578 D N 3.719 124.196 120.400 0.130 0.000 2.158 578 D HA -0.237 4.378 4.640 -0.042 0.000 0.197 578 D C 1.324 177.476 176.300 -0.246 0.000 0.995 578 D CA 1.443 55.411 54.000 -0.053 0.000 0.846 578 D CB -0.147 40.643 40.800 -0.016 0.000 0.941 578 D HN 0.337 nan 8.370 nan 0.000 0.456 579 K N 0.003 119.990 120.400 -0.689 0.000 2.211 579 K HA 0.026 4.321 4.320 -0.042 0.000 0.203 579 K C 1.990 178.295 176.600 -0.493 0.000 1.050 579 K CA 1.217 57.103 56.287 -0.670 0.000 0.945 579 K CB -0.142 31.785 32.500 -0.955 0.000 0.732 579 K HN 0.472 nan 8.250 nan 0.000 0.451 580 S N -1.060 114.345 115.700 -0.491 0.000 2.540 580 S HA 0.031 4.475 4.470 -0.042 0.000 0.222 580 S C 1.631 176.202 174.600 -0.048 0.000 1.008 580 S CA -0.389 57.694 58.200 -0.195 0.000 0.939 580 S CB -0.199 62.942 63.200 -0.098 0.000 0.865 580 S HN 0.271 nan 8.310 nan 0.000 0.499 581 H N 2.753 121.769 119.070 -0.091 0.000 2.265 581 H HA -0.173 4.358 4.556 -0.042 0.000 0.293 581 H C 1.034 176.365 175.328 0.006 0.000 1.089 581 H CA 2.510 58.550 56.048 -0.015 0.000 1.244 581 H CB -0.420 29.332 29.762 -0.017 0.000 1.355 581 H HN 0.341 nan 8.280 nan 0.000 0.485 582 D N 0.373 120.806 120.400 0.055 0.000 2.123 582 D HA -0.144 4.470 4.640 -0.042 0.000 0.196 582 D C 2.473 178.752 176.300 -0.035 0.000 0.992 582 D CA 1.173 55.179 54.000 0.010 0.000 0.833 582 D CB -0.307 40.533 40.800 0.067 0.000 0.954 582 D HN 0.614 nan 8.370 nan 0.000 0.455 583 Q N 0.411 120.199 119.800 -0.021 0.000 2.167 583 Q HA 0.005 4.320 4.340 -0.042 0.000 0.202 583 Q C 2.197 178.224 176.000 0.046 0.000 0.970 583 Q CA 1.238 57.046 55.803 0.008 0.000 0.855 583 Q CB -0.070 28.666 28.738 -0.004 0.000 0.911 583 Q HN 0.205 nan 8.270 nan 0.000 0.438 584 A N 0.592 123.429 122.820 0.028 0.000 1.858 584 A HA -0.138 4.157 4.320 -0.042 0.000 0.216 584 A C 2.354 180.024 177.584 0.144 0.000 1.190 584 A CA 1.336 53.460 52.037 0.145 0.000 0.617 584 A CB -0.842 18.227 19.000 0.114 0.000 0.827 584 A HN 0.214 nan 8.150 nan 0.000 0.443 585 V N -0.018 119.871 119.914 -0.041 0.000 2.407 585 V HA -0.246 3.849 4.120 -0.042 0.000 0.248 585 V C 2.684 178.816 176.094 0.064 0.000 1.055 585 V CA 2.383 64.670 62.300 -0.022 0.000 1.049 585 V CB -0.760 30.979 31.823 -0.141 0.000 0.662 585 V HN 0.690 nan 8.190 nan 0.000 0.455 586 R N -0.455 120.076 120.500 0.052 0.000 2.073 586 R HA -0.128 4.187 4.340 -0.042 0.000 0.229 586 R C 2.332 178.695 176.300 0.104 0.000 1.120 586 R CA 1.959 58.095 56.100 0.059 0.000 0.967 586 R CB -0.459 29.867 30.300 0.043 0.000 0.862 586 R HN 0.466 nan 8.270 nan 0.000 0.436 587 T N 0.271 114.929 114.554 0.173 0.000 2.777 587 T HA -0.179 4.145 4.350 -0.042 0.000 0.266 587 T C 1.256 176.145 174.700 0.315 0.000 1.040 587 T CA 1.444 63.709 62.100 0.275 0.000 1.141 587 T CB -0.444 68.595 68.868 0.285 0.000 0.868 587 T HN 0.362 nan 8.240 nan 0.000 0.444 588 Y N 2.018 122.361 120.300 0.071 0.000 2.097 588 Y HA -0.209 4.315 4.550 -0.044 0.000 0.282 588 Y C 2.469 178.350 175.900 -0.031 0.000 1.152 588 Y CA 1.498 59.501 58.100 -0.161 0.000 1.136 588 Y CB -0.638 37.556 38.460 -0.444 0.000 0.975 588 Y HN 0.219 nan 8.280 nan 0.000 0.498 589 Q N -0.005 119.668 119.800 -0.212 0.000 2.084 589 Q HA -0.216 4.099 4.340 -0.042 0.000 0.202 589 Q C 2.184 178.073 176.000 -0.184 0.000 0.978 589 Q CA 1.995 57.626 55.803 -0.286 0.000 0.844 589 Q CB -0.186 28.488 28.738 -0.108 0.000 0.898 589 Q HN 0.629 nan 8.270 nan 0.000 0.426 590 E N -0.686 119.481 120.200 -0.056 0.000 2.204 590 E HA -0.186 4.138 4.350 -0.042 0.000 0.195 590 E C 1.319 177.830 176.600 -0.148 0.000 0.990 590 E CA 0.972 57.330 56.400 -0.070 0.000 0.821 590 E CB 0.085 29.774 29.700 -0.019 0.000 0.750 590 E HN 0.468 nan 8.360 nan 0.000 0.477 591 H N -0.587 118.433 119.070 -0.084 0.000 2.654 591 H HA 0.123 4.654 4.556 -0.042 0.000 0.264 591 H C 1.646 176.914 175.328 -0.099 0.000 0.954 591 H CA 0.320 56.344 56.048 -0.039 0.000 1.199 591 H CB 0.362 30.162 29.762 0.063 0.000 1.446 591 H HN -0.073 nan 8.280 nan 0.000 0.516 592 K N 1.147 121.442 120.400 -0.175 0.000 2.059 592 K HA -0.234 4.061 4.320 -0.042 0.000 0.212 592 K C 2.086 178.618 176.600 -0.112 0.000 1.050 592 K CA 1.540 57.657 56.287 -0.284 0.000 0.927 592 K CB -0.169 31.941 32.500 -0.650 0.000 0.714 592 K HN 0.309 nan 8.250 nan 0.000 0.447 593 A N 0.604 123.365 122.820 -0.098 0.000 1.969 593 A HA -0.097 4.198 4.320 -0.042 0.000 0.218 593 A C 1.870 179.447 177.584 -0.011 0.000 1.169 593 A CA 1.870 53.874 52.037 -0.055 0.000 0.635 593 A CB -0.343 18.622 19.000 -0.059 0.000 0.810 593 A HN 0.536 nan 8.150 nan 0.000 0.445 594 S N -1.581 114.124 115.700 0.008 0.000 2.614 594 S HA 0.478 4.922 4.470 -0.042 0.000 0.230 594 S C 0.446 175.102 174.600 0.093 0.000 0.952 594 S CA -0.399 57.831 58.200 0.050 0.000 0.949 594 S CB -0.384 62.843 63.200 0.045 0.000 0.786 594 S HN 0.421 nan 8.310 nan 0.000 0.478 595 M N 1.974 121.627 119.600 0.088 0.000 2.368 595 M HA 0.290 4.745 4.480 -0.042 0.000 0.311 595 M C 0.578 176.950 176.300 0.120 0.000 1.168 595 M CA -0.645 54.733 55.300 0.131 0.000 1.044 595 M CB 0.626 33.310 32.600 0.140 0.000 1.506 595 M HN 0.301 nan 8.290 nan 0.000 0.475 596 H N 3.644 122.756 119.070 0.070 0.000 2.964 596 H HA 0.042 4.575 4.556 -0.038 0.000 0.328 596 H C -1.852 173.480 175.328 0.007 0.000 1.030 596 H CA -0.682 55.388 56.048 0.037 0.000 1.445 596 H CB 0.920 30.718 29.762 0.061 0.000 1.449 596 H HN 0.352 nan 8.280 nan 0.000 0.581 597 P HA -0.143 nan 4.420 nan 0.000 0.218 597 P C 1.597 178.893 177.300 -0.007 0.000 1.149 597 P CA 0.585 63.616 63.100 -0.116 0.000 0.817 597 P CB 0.433 32.020 31.700 -0.189 0.000 0.785 598 V N 0.352 120.316 119.914 0.085 0.000 2.323 598 V HA -0.169 3.926 4.120 -0.042 0.000 0.244 598 V C 2.584 178.723 176.094 0.075 0.000 1.041 598 V CA 2.470 64.826 62.300 0.094 0.000 1.025 598 V CB -1.908 29.959 31.823 0.074 0.000 0.656 598 V HN 0.152 nan 8.190 nan 0.000 0.451 599 T N 0.680 115.304 114.554 0.117 0.000 2.759 599 T HA -0.214 4.111 4.350 -0.042 0.000 0.269 599 T C 2.046 176.781 174.700 0.058 0.000 1.042 599 T CA 1.694 63.811 62.100 0.028 0.000 1.140 599 T CB -0.443 68.444 68.868 0.032 0.000 0.864 599 T HN 0.566 nan 8.240 nan 0.000 0.455 600 A N 1.806 124.692 122.820 0.110 0.000 1.902 600 A HA -0.040 4.255 4.320 -0.042 0.000 0.217 600 A C 2.301 179.971 177.584 0.143 0.000 1.181 600 A CA 1.629 53.771 52.037 0.175 0.000 0.623 600 A CB -0.635 18.442 19.000 0.128 0.000 0.818 600 A HN 0.409 nan 8.150 nan 0.000 0.443 601 M N -0.279 119.367 119.600 0.076 0.000 2.132 601 M HA -0.020 4.435 4.480 -0.042 0.000 0.263 601 M C 1.902 178.203 176.300 0.001 0.000 1.065 601 M CA 1.657 56.989 55.300 0.053 0.000 1.122 601 M CB -0.743 31.885 32.600 0.047 0.000 1.365 601 M HN 0.411 nan 8.290 nan 0.000 0.411 602 L N -0.581 120.630 121.223 -0.020 0.000 2.109 602 L HA -0.144 4.171 4.340 -0.042 0.000 0.207 602 L C 2.409 179.209 176.870 -0.116 0.000 1.086 602 L CA 0.500 55.311 54.840 -0.047 0.000 0.760 602 L CB -0.661 41.376 42.059 -0.037 0.000 0.910 602 L HN 0.088 nan 8.230 nan 0.000 0.437 603 V N 0.191 119.994 119.914 -0.186 0.000 2.307 603 V HA -0.178 3.917 4.120 -0.042 0.000 0.245 603 V C 2.675 178.383 176.094 -0.644 0.000 1.045 603 V CA 1.928 63.988 62.300 -0.400 0.000 1.024 603 V CB -1.262 30.253 31.823 -0.513 0.000 0.651 603 V HN 0.549 nan 8.190 nan 0.000 0.449 604 G N -0.021 108.373 108.800 -0.677 0.000 2.649 604 G HA2 -0.362 3.573 3.960 -0.042 0.000 0.220 604 G HA3 -0.362 3.573 3.960 -0.042 0.000 0.220 604 G C 1.657 176.442 174.900 -0.192 0.000 1.189 604 G CA 1.450 46.319 45.100 -0.384 0.000 0.777 604 G HN 0.454 nan 8.290 nan 0.000 0.602 605 K N 0.057 120.392 120.400 -0.109 0.000 2.009 605 K HA -0.113 4.182 4.320 -0.042 0.000 0.210 605 K C 2.278 178.840 176.600 -0.063 0.000 1.049 605 K CA 1.456 57.712 56.287 -0.052 0.000 0.929 605 K CB -0.300 32.191 32.500 -0.015 0.000 0.714 605 K HN 0.179 nan 8.250 nan 0.000 0.440 606 D N 0.858 121.204 120.400 -0.091 0.000 2.158 606 D HA -0.161 4.453 4.640 -0.042 0.000 0.197 606 D C 1.689 177.943 176.300 -0.077 0.000 0.995 606 D CA 1.076 55.036 54.000 -0.068 0.000 0.846 606 D CB -0.048 40.707 40.800 -0.074 0.000 0.941 606 D HN 0.184 nan 8.370 nan 0.000 0.456 607 L N 0.012 121.141 121.223 -0.158 0.000 2.592 607 L HA 0.074 4.389 4.340 -0.042 0.000 0.227 607 L C 0.197 177.037 176.870 -0.050 0.000 1.127 607 L CA 0.056 54.817 54.840 -0.131 0.000 0.884 607 L CB 0.007 41.899 42.059 -0.278 0.000 1.065 607 L HN -0.037 nan 8.230 nan 0.000 0.457 608 K N 0.050 120.428 120.400 -0.038 0.000 3.162 608 K HA -0.137 4.158 4.320 -0.042 0.000 0.268 608 K C -0.668 175.944 176.600 0.019 0.000 1.062 608 K CA 0.122 56.412 56.287 0.005 0.000 0.769 608 K CB -2.248 30.272 32.500 0.033 0.000 1.274 608 K HN 0.111 nan 8.250 nan 0.000 0.478 609 V N 0.906 120.826 119.914 0.009 0.000 2.769 609 V HA 0.367 4.462 4.120 -0.042 0.000 0.312 609 V C 0.425 176.571 176.094 0.086 0.000 1.061 609 V CA -0.353 61.984 62.300 0.062 0.000 0.931 609 V CB 2.058 33.949 31.823 0.114 0.000 1.010 609 V HN 0.541 nan 8.190 nan 0.000 0.433 610 D N 0.000 120.450 120.400 0.084 0.000 6.856 610 D HA 0.000 4.615 4.640 -0.042 0.000 0.175 610 D CA 0.000 54.038 54.000 0.064 0.000 0.868 610 D CB 0.000 40.844 40.800 0.073 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683