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 3fh5_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 GKDLKV 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 0.000 176.124 176.094 0.050 0.000 1.182 4 V CA 0.000 62.323 62.300 0.038 0.000 1.235 4 V CB 0.000 31.843 31.823 0.033 0.000 1.184 5 D N 2.148 122.574 120.400 0.043 0.000 2.412 5 D HA 0.414 5.049 4.640 -0.007 0.000 0.224 5 D C 1.339 177.682 176.300 0.072 0.000 1.093 5 D CA 0.514 54.547 54.000 0.055 0.000 0.850 5 D CB 1.883 42.703 40.800 0.034 0.000 1.046 5 D HN 1.032 nan 8.370 nan 0.000 0.507 6 T N -0.174 114.433 114.554 0.089 0.000 3.163 6 T HA -0.048 4.298 4.350 -0.007 0.000 0.260 6 T C 1.580 176.346 174.700 0.110 0.000 1.156 6 T CA 0.163 62.316 62.100 0.088 0.000 1.072 6 T CB -0.438 68.483 68.868 0.089 0.000 0.937 6 T HN 0.402 nan 8.240 nan 0.000 0.528 7 C N 1.092 120.477 119.300 0.141 0.000 2.799 7 C HA 0.498 4.954 4.460 -0.007 0.000 0.267 7 C C 1.316 176.372 174.990 0.110 0.000 1.257 7 C CA -0.613 58.505 59.018 0.166 0.000 1.702 7 C CB -0.879 27.012 27.740 0.251 0.000 1.934 7 C HN 0.624 nan 8.230 nan 0.000 0.594 8 S N -0.112 115.638 115.700 0.082 0.000 2.501 8 S HA 0.628 5.093 4.470 -0.007 0.000 0.301 8 S C 0.266 174.878 174.600 0.020 0.000 1.096 8 S CA -0.538 57.691 58.200 0.049 0.000 1.063 8 S CB 0.703 63.936 63.200 0.055 0.000 1.042 8 S HN 0.406 nan 8.310 nan 0.000 0.494 9 L N 2.887 124.110 121.223 -0.000 0.000 2.607 9 L HA 0.386 4.722 4.340 -0.007 0.000 0.228 9 L C 1.275 178.144 176.870 -0.002 0.000 1.123 9 L CA -0.158 54.676 54.840 -0.009 0.000 0.890 9 L CB -0.454 41.590 42.059 -0.026 0.000 1.103 9 L HN 0.686 nan 8.230 nan 0.000 0.468 10 A N -0.002 122.819 122.820 0.002 0.000 2.313 10 A HA 0.370 4.686 4.320 -0.007 0.000 0.261 10 A C 0.598 178.185 177.584 0.005 0.000 1.090 10 A CA -0.208 51.829 52.037 0.001 0.000 0.807 10 A CB 0.274 19.274 19.000 -0.001 0.000 1.055 10 A HN 0.156 nan 8.150 nan 0.000 0.492 11 S N 2.598 118.301 115.700 0.005 0.000 2.563 11 S HA 0.230 4.695 4.470 -0.007 0.000 0.294 11 S C -1.909 172.695 174.600 0.007 0.000 1.279 11 S CA -0.342 57.862 58.200 0.007 0.000 1.069 11 S CB -0.181 63.023 63.200 0.007 0.000 0.828 11 S HN 0.634 nan 8.310 nan 0.000 0.497 12 P HA 0.208 nan 4.420 nan 0.000 0.274 12 P C 0.351 177.655 177.300 0.006 0.000 1.256 12 P CA -0.429 62.676 63.100 0.008 0.000 0.795 12 P CB 0.591 32.297 31.700 0.011 0.000 1.038 13 A N 1.083 123.905 122.820 0.004 0.000 2.070 13 A HA -0.150 4.166 4.320 -0.007 0.000 0.220 13 A C 2.088 179.675 177.584 0.004 0.000 1.159 13 A CA 2.015 54.053 52.037 0.002 0.000 0.656 13 A CB -1.650 17.349 19.000 -0.002 0.000 0.800 13 A HN 0.654 nan 8.150 nan 0.000 0.453 14 S N -1.206 114.497 115.700 0.005 0.000 2.522 14 S HA 0.033 4.498 4.470 -0.007 0.000 0.227 14 S C 1.426 176.030 174.600 0.007 0.000 0.986 14 S CA 1.077 59.280 58.200 0.006 0.000 0.929 14 S CB -0.115 63.089 63.200 0.007 0.000 0.769 14 S HN 0.224 nan 8.310 nan 0.000 0.529 15 V N 0.834 120.753 119.914 0.007 0.000 2.690 15 V HA 0.260 4.376 4.120 -0.007 0.000 0.240 15 V C 1.129 177.228 176.094 0.007 0.000 1.078 15 V CA 0.743 63.047 62.300 0.007 0.000 1.102 15 V CB 0.168 31.996 31.823 0.008 0.000 0.800 15 V HN 0.908 nan 8.190 nan 0.000 0.479 16 C N -0.451 118.854 119.300 0.007 0.000 3.285 16 C HA 0.798 5.254 4.460 -0.007 0.000 0.325 16 C C -0.944 174.050 174.990 0.007 0.000 1.304 16 C CA -1.260 57.763 59.018 0.008 0.000 1.319 16 C CB 1.632 29.377 27.740 0.009 0.000 1.640 16 C HN 0.415 nan 8.230 nan 0.000 0.477 17 R N 0.858 121.364 120.500 0.009 0.000 2.538 17 R HA 0.609 4.945 4.340 -0.007 0.000 0.292 17 R C -0.848 175.461 176.300 0.015 0.000 1.008 17 R CA -0.278 55.828 56.100 0.010 0.000 0.896 17 R CB 2.286 32.591 30.300 0.009 0.000 1.187 17 R HN 0.860 nan 8.270 nan 0.000 0.440 18 T N 3.722 118.284 114.554 0.015 0.000 2.799 18 T HA 0.084 4.429 4.350 -0.007 0.000 0.296 18 T C 1.046 175.768 174.700 0.036 0.000 0.947 18 T CA -0.161 61.953 62.100 0.023 0.000 1.141 18 T CB 0.747 69.620 68.868 0.009 0.000 0.891 18 T HN 0.278 nan 8.240 nan 0.000 0.533 19 K N 1.668 122.103 120.400 0.059 0.000 2.276 19 K HA 0.109 4.425 4.320 -0.007 0.000 0.198 19 K C 0.463 177.153 176.600 0.151 0.000 1.052 19 K CA 0.575 56.910 56.287 0.079 0.000 0.984 19 K CB 0.302 32.840 32.500 0.064 0.000 0.836 19 K HN 0.718 nan 8.250 nan 0.000 0.490 20 H N -0.994 118.101 119.070 0.041 0.000 3.046 20 H HA 0.415 4.967 4.556 -0.007 0.000 0.363 20 H C -2.028 173.352 175.328 0.088 0.000 1.203 20 H CA -0.938 55.153 56.048 0.071 0.000 1.169 20 H CB 1.391 31.190 29.762 0.061 0.000 1.851 20 H HN -0.094 nan 8.280 nan 0.000 0.546 21 L N 4.393 125.379 121.223 -0.394 0.000 2.356 21 L HA 0.388 4.724 4.340 -0.007 0.000 0.277 21 L C -1.490 175.291 176.870 -0.147 0.000 0.996 21 L CA -0.335 54.403 54.840 -0.170 0.000 0.822 21 L CB 1.252 43.228 42.059 -0.139 0.000 1.256 21 L HN 0.820 nan 8.230 nan 0.000 0.413 22 H N 5.808 124.902 119.070 0.040 0.000 2.595 22 H HA 0.399 4.950 4.556 -0.007 0.000 0.313 22 H C -1.600 173.796 175.328 0.112 0.000 1.023 22 H CA -0.844 55.286 56.048 0.137 0.000 1.218 22 H CB 1.690 31.586 29.762 0.223 0.000 1.403 22 H HN 0.667 nan 8.280 nan 0.000 0.477 23 L N 6.405 127.495 121.223 -0.221 0.000 2.272 23 L HA 0.390 4.726 4.340 -0.007 0.000 0.289 23 L C -0.678 176.030 176.870 -0.269 0.000 1.032 23 L CA -0.344 54.403 54.840 -0.154 0.000 0.810 23 L CB 0.839 42.870 42.059 -0.047 0.000 1.205 23 L HN 0.608 nan 8.230 nan 0.000 0.422 24 R N 5.262 125.648 120.500 -0.189 0.000 2.337 24 R HA 0.655 4.990 4.340 -0.007 0.000 0.319 24 R C -1.070 175.189 176.300 -0.068 0.000 0.954 24 R CA -0.529 55.496 56.100 -0.124 0.000 0.840 24 R CB 1.093 31.334 30.300 -0.098 0.000 1.164 24 R HN 0.894 nan 8.270 nan 0.000 0.472 25 C N -0.836 118.442 119.300 -0.036 0.000 3.241 25 C HA 0.798 5.253 4.460 -0.007 0.000 0.312 25 C C -0.429 174.547 174.990 -0.024 0.000 1.350 25 C CA -0.976 58.004 59.018 -0.063 0.000 1.415 25 C CB 1.980 29.689 27.740 -0.051 0.000 1.770 25 C HN 0.656 nan 8.230 nan 0.000 0.466 26 S N 0.169 115.842 115.700 -0.046 0.000 2.521 26 S HA 0.714 5.179 4.470 -0.007 0.000 0.295 26 S C -1.065 173.529 174.600 -0.009 0.000 1.098 26 S CA -0.331 57.864 58.200 -0.008 0.000 0.999 26 S CB 1.339 64.531 63.200 -0.014 0.000 1.034 26 S HN 1.011 nan 8.310 nan 0.000 0.483 27 V N 4.810 124.731 119.914 0.013 0.000 2.334 27 V HA 0.328 4.443 4.120 -0.007 0.000 0.267 27 V C -0.154 175.929 176.094 -0.019 0.000 1.040 27 V CA -0.610 61.677 62.300 -0.021 0.000 0.866 27 V CB 1.001 32.754 31.823 -0.117 0.000 1.019 27 V HN 0.826 nan 8.190 nan 0.000 0.468 28 D N 3.994 124.381 120.400 -0.021 0.000 2.467 28 D HA 0.285 4.920 4.640 -0.007 0.000 0.220 28 D C 0.584 176.811 176.300 -0.122 0.000 1.103 28 D CA -0.401 53.580 54.000 -0.033 0.000 0.886 28 D CB 0.844 41.608 40.800 -0.061 0.000 1.025 28 D HN 0.343 nan 8.370 nan 0.000 0.514 29 F N 1.030 121.035 119.950 0.092 0.000 2.325 29 F HA -0.121 4.401 4.527 -0.007 0.000 0.299 29 F C 2.717 178.471 175.800 -0.078 0.000 1.090 29 F CA 1.291 59.336 58.000 0.075 0.000 1.392 29 F CB -0.286 38.828 39.000 0.189 0.000 1.053 29 F HN 0.409 nan 8.300 nan 0.000 0.521 30 T N -1.548 113.068 114.554 0.103 0.000 2.821 30 T HA -0.166 4.179 4.350 -0.007 0.000 0.267 30 T C 1.917 176.561 174.700 -0.093 0.000 1.046 30 T CA 1.148 63.256 62.100 0.015 0.000 1.139 30 T CB -0.273 68.609 68.868 0.022 0.000 0.871 30 T HN 0.271 nan 8.240 nan 0.000 0.454 31 R N 0.267 120.665 120.500 -0.171 0.000 2.334 31 R HA 0.368 4.703 4.340 -0.007 0.000 0.212 31 R C 0.349 176.380 176.300 -0.448 0.000 0.897 31 R CA -0.303 55.655 56.100 -0.236 0.000 1.056 31 R CB 0.189 30.384 30.300 -0.174 0.000 1.046 31 R HN 0.286 nan 8.270 nan 0.000 0.513 32 R N 1.399 121.440 120.500 -0.765 0.000 3.333 32 R HA -0.137 4.199 4.340 -0.007 0.000 0.256 32 R C -0.723 174.836 176.300 -1.235 0.000 1.010 32 R CA 1.178 56.232 56.100 -1.744 0.000 0.680 32 R CB -2.140 27.268 30.300 -1.486 0.000 1.102 32 R HN 0.371 nan 8.270 nan 0.000 0.440 33 T N -2.684 111.483 114.554 -0.644 0.000 2.900 33 T HA 0.612 4.958 4.350 -0.007 0.000 0.295 33 T C -0.506 174.239 174.700 0.075 0.000 1.044 33 T CA -1.168 60.843 62.100 -0.148 0.000 0.995 33 T CB 2.236 71.025 68.868 -0.132 0.000 1.072 33 T HN 0.074 nan 8.240 nan 0.000 0.473 34 L N 3.302 124.620 121.223 0.158 0.000 2.282 34 L HA 0.718 5.054 4.340 -0.007 0.000 0.288 34 L C 0.226 177.043 176.870 -0.088 0.000 1.033 34 L CA 0.183 55.068 54.840 0.074 0.000 0.807 34 L CB 1.254 43.389 42.059 0.126 0.000 1.209 34 L HN 1.143 nan 8.230 nan 0.000 0.423 35 T N 1.478 115.918 114.554 -0.190 0.000 2.876 35 T HA 0.988 5.334 4.350 -0.007 0.000 0.289 35 T C -0.143 174.288 174.700 -0.448 0.000 1.014 35 T CA -0.051 61.838 62.100 -0.353 0.000 0.986 35 T CB 1.909 70.654 68.868 -0.205 0.000 1.021 35 T HN 1.051 nan 8.240 nan 0.000 0.458 36 G N 1.316 109.704 108.800 -0.687 0.000 2.455 36 G HA2 0.493 4.448 3.960 -0.007 0.000 0.223 36 G HA3 0.493 4.448 3.960 -0.007 0.000 0.223 36 G C -0.829 173.801 174.900 -0.451 0.000 1.226 36 G CA -0.141 44.679 45.100 -0.467 0.000 0.948 36 G HN 1.558 nan 8.290 nan 0.000 0.478 37 T N -2.068 112.397 114.554 -0.148 0.000 2.886 37 T HA 0.808 5.154 4.350 -0.007 0.000 0.292 37 T C -0.357 174.476 174.700 0.220 0.000 1.012 37 T CA 0.307 62.450 62.100 0.071 0.000 0.982 37 T CB 1.843 70.733 68.868 0.037 0.000 1.018 37 T HN 2.031 nan 8.240 nan 0.000 0.451 38 A N 2.257 125.264 122.820 0.311 0.000 2.267 38 A HA 0.801 5.117 4.320 -0.007 0.000 0.315 38 A C 0.349 177.986 177.584 0.088 0.000 1.297 38 A CA -0.879 51.248 52.037 0.151 0.000 0.865 38 A CB 0.080 19.090 19.000 0.017 0.000 1.165 38 A HN 1.412 nan 8.150 nan 0.000 0.513 39 A N 3.826 126.706 122.820 0.099 0.000 2.294 39 A HA 0.609 4.925 4.320 -0.007 0.000 0.316 39 A C -0.339 177.312 177.584 0.112 0.000 1.359 39 A CA -0.273 51.835 52.037 0.119 0.000 0.956 39 A CB -0.233 18.878 19.000 0.184 0.000 1.155 39 A HN 0.801 nan 8.150 nan 0.000 0.544 40 L N 2.804 124.068 121.223 0.068 0.000 2.264 40 L HA 0.313 4.648 4.340 -0.007 0.000 0.289 40 L C 0.191 177.106 176.870 0.075 0.000 1.044 40 L CA -0.313 54.560 54.840 0.056 0.000 0.807 40 L CB 1.476 43.543 42.059 0.013 0.000 1.192 40 L HN 0.569 nan 8.230 nan 0.000 0.425 41 T N 3.290 117.909 114.554 0.108 0.000 2.737 41 T HA 0.355 4.701 4.350 -0.007 0.000 0.296 41 T C 0.053 174.791 174.700 0.063 0.000 0.922 41 T CA -0.245 61.909 62.100 0.091 0.000 1.079 41 T CB 0.876 69.816 68.868 0.120 0.000 0.892 41 T HN 0.194 nan 8.240 nan 0.000 0.514 42 V N 4.361 124.300 119.914 0.041 0.000 2.495 42 V HA 0.432 4.547 4.120 -0.007 0.000 0.298 42 V C -0.048 176.059 176.094 0.022 0.000 1.031 42 V CA -0.943 61.374 62.300 0.028 0.000 0.871 42 V CB 1.908 33.743 31.823 0.021 0.000 0.988 42 V HN 0.781 nan 8.190 nan 0.000 0.432 43 Q N 2.569 122.380 119.800 0.018 0.000 2.325 43 Q HA 0.440 4.775 4.340 -0.007 0.000 0.262 43 Q C -0.134 175.872 176.000 0.010 0.000 0.968 43 Q CA -0.212 55.598 55.803 0.012 0.000 0.877 43 Q CB 1.606 30.350 28.738 0.010 0.000 1.253 43 Q HN 0.805 nan 8.270 nan 0.000 0.448 44 S N 2.757 118.462 115.700 0.008 0.000 2.562 44 S HA 0.040 4.506 4.470 -0.007 0.000 0.281 44 S C 0.383 174.986 174.600 0.006 0.000 1.333 44 S CA 0.009 58.213 58.200 0.007 0.000 1.052 44 S CB 0.626 63.830 63.200 0.007 0.000 0.884 44 S HN 0.728 nan 8.310 nan 0.000 0.506 45 Q N 2.264 122.068 119.800 0.006 0.000 2.194 45 Q HA 0.349 4.685 4.340 -0.007 0.000 0.214 45 Q C -0.413 175.590 176.000 0.005 0.000 0.838 45 Q CA 0.259 56.065 55.803 0.005 0.000 0.972 45 Q CB 0.586 29.327 28.738 0.005 0.000 1.131 45 Q HN 0.714 nan 8.270 nan 0.000 0.498 46 E N 0.470 120.673 120.200 0.005 0.000 2.343 46 E HA 0.242 4.587 4.350 -0.007 0.000 0.270 46 E C -1.389 175.214 176.600 0.005 0.000 0.895 46 E CA -0.657 55.747 56.400 0.005 0.000 0.767 46 E CB 1.805 31.509 29.700 0.006 0.000 1.248 46 E HN -0.065 nan 8.360 nan 0.000 0.440 47 D N 0.748 121.151 120.400 0.005 0.000 2.372 47 D HA 0.022 4.657 4.640 -0.007 0.000 0.243 47 D C 0.102 176.405 176.300 0.005 0.000 1.121 47 D CA 0.408 54.410 54.000 0.004 0.000 0.898 47 D CB 0.414 41.216 40.800 0.004 0.000 1.202 47 D HN 0.459 nan 8.370 nan 0.000 0.428 48 N N 1.430 120.133 118.700 0.005 0.000 2.740 48 N HA -0.214 4.522 4.740 -0.007 0.000 0.248 48 N C -1.312 174.202 175.510 0.007 0.000 1.062 48 N CA 0.163 53.217 53.050 0.006 0.000 0.704 48 N CB -1.205 37.285 38.487 0.005 0.000 0.968 48 N HN 0.398 nan 8.380 nan 0.000 0.547 49 L N 0.608 121.836 121.223 0.008 0.000 2.361 49 L HA 0.294 4.630 4.340 -0.007 0.000 0.278 49 L C 1.315 178.192 176.870 0.011 0.000 1.113 49 L CA 0.532 55.377 54.840 0.009 0.000 0.849 49 L CB 0.550 42.615 42.059 0.009 0.000 1.155 49 L HN 0.249 nan 8.230 nan 0.000 0.452 50 R N 1.934 122.442 120.500 0.012 0.000 2.446 50 R HA 0.280 4.616 4.340 -0.007 0.000 0.254 50 R C -0.375 175.935 176.300 0.018 0.000 0.918 50 R CA 0.478 56.587 56.100 0.014 0.000 1.069 50 R CB 0.462 30.770 30.300 0.012 0.000 1.194 50 R HN 0.794 nan 8.270 nan 0.000 0.534 51 S N 0.094 115.804 115.700 0.017 0.000 2.588 51 S HA 0.660 5.126 4.470 -0.007 0.000 0.269 51 S C -1.221 173.391 174.600 0.019 0.000 1.157 51 S CA -1.095 57.118 58.200 0.022 0.000 0.824 51 S CB 1.782 64.995 63.200 0.022 0.000 1.126 51 S HN 0.094 nan 8.310 nan 0.000 0.464 52 L N -1.677 119.559 121.223 0.021 0.000 2.568 52 L HA 0.998 5.334 4.340 -0.007 0.000 0.257 52 L C -1.581 175.300 176.870 0.017 0.000 1.024 52 L CA -1.028 53.822 54.840 0.016 0.000 0.854 52 L CB 1.249 43.316 42.059 0.013 0.000 1.460 52 L HN 0.563 nan 8.230 nan 0.000 0.409 53 V N 1.552 121.472 119.914 0.011 0.000 2.604 53 V HA 0.650 4.766 4.120 -0.007 0.000 0.305 53 V C -0.237 175.856 176.094 -0.001 0.000 1.043 53 V CA -0.417 61.889 62.300 0.009 0.000 0.888 53 V CB 1.683 33.511 31.823 0.009 0.000 0.995 53 V HN 0.695 nan 8.190 nan 0.000 0.429 54 L N 2.271 123.489 121.223 -0.009 0.000 2.319 54 L HA 0.619 4.955 4.340 -0.007 0.000 0.267 54 L C -0.416 176.436 176.870 -0.029 0.000 1.011 54 L CA -0.868 53.956 54.840 -0.026 0.000 0.818 54 L CB 2.001 44.032 42.059 -0.047 0.000 1.316 54 L HN 0.534 nan 8.230 nan 0.000 0.432 55 D N 1.184 121.563 120.400 -0.035 0.000 2.345 55 D HA 0.350 4.985 4.640 -0.007 0.000 0.247 55 D C -0.108 176.157 176.300 -0.059 0.000 1.108 55 D CA 0.350 54.327 54.000 -0.038 0.000 0.894 55 D CB 1.785 42.568 40.800 -0.029 0.000 1.203 55 D HN 0.619 nan 8.370 nan 0.000 0.430 56 T N -1.242 113.281 114.554 -0.050 0.000 2.883 56 T HA 0.575 4.920 4.350 -0.007 0.000 0.301 56 T C -0.803 173.877 174.700 -0.034 0.000 1.158 56 T CA -1.057 61.008 62.100 -0.057 0.000 1.007 56 T CB 2.615 71.453 68.868 -0.051 0.000 1.186 56 T HN 0.299 nan 8.240 nan 0.000 0.499 57 K N 1.246 121.632 120.400 -0.023 0.000 2.656 57 K HA 0.327 4.642 4.320 -0.007 0.000 0.253 57 K C -0.988 175.623 176.600 0.017 0.000 1.002 57 K CA -0.475 55.813 56.287 0.000 0.000 0.880 57 K CB 0.796 33.305 32.500 0.014 0.000 1.232 57 K HN 0.807 nan 8.250 nan 0.000 0.456 58 D N 2.677 123.090 120.400 0.020 0.000 2.751 58 D HA -0.211 4.424 4.640 -0.007 0.000 0.233 58 D C -0.495 175.829 176.300 0.041 0.000 1.149 58 D CA 1.075 55.093 54.000 0.029 0.000 0.682 58 D CB -0.707 40.113 40.800 0.032 0.000 1.068 58 D HN 0.438 nan 8.370 nan 0.000 0.429 59 L N 0.209 121.454 121.223 0.038 0.000 2.322 59 L HA 0.330 4.665 4.340 -0.007 0.000 0.279 59 L C 0.903 177.816 176.870 0.073 0.000 1.036 59 L CA -0.410 54.470 54.840 0.066 0.000 0.807 59 L CB 1.729 43.806 42.059 0.029 0.000 1.226 59 L HN -0.223 nan 8.230 nan 0.000 0.433 60 T N 4.028 118.640 114.554 0.096 0.000 2.733 60 T HA 0.440 4.785 4.350 -0.007 0.000 0.294 60 T C 0.031 174.794 174.700 0.104 0.000 0.956 60 T CA -0.350 61.800 62.100 0.084 0.000 0.987 60 T CB 0.610 69.512 68.868 0.058 0.000 0.920 60 T HN 0.157 nan 8.240 nan 0.000 0.470 61 I N 3.361 123.987 120.570 0.094 0.000 2.331 61 I HA 0.276 4.441 4.170 -0.007 0.000 0.292 61 I C 1.331 177.500 176.117 0.088 0.000 0.998 61 I CA -0.403 60.927 61.300 0.049 0.000 1.267 61 I CB 1.349 39.293 38.000 -0.093 0.000 1.386 61 I HN 0.792 nan 8.210 nan 0.000 0.476 62 E N 6.440 126.671 120.200 0.052 0.000 2.075 62 E HA 0.009 4.355 4.350 -0.007 0.000 0.190 62 E C 0.011 176.676 176.600 0.107 0.000 0.969 62 E CA 0.822 57.266 56.400 0.072 0.000 0.815 62 E CB 0.709 30.426 29.700 0.029 0.000 0.776 62 E HN 0.719 nan 8.360 nan 0.000 0.457 63 K N -1.401 119.017 120.400 0.030 0.000 2.607 63 K HA 0.431 4.747 4.320 -0.007 0.000 0.287 63 K C -1.542 175.010 176.600 -0.081 0.000 0.996 63 K CA -0.881 55.440 56.287 0.057 0.000 0.876 63 K CB 1.910 34.460 32.500 0.083 0.000 1.496 63 K HN -0.120 nan 8.250 nan 0.000 0.415 64 V N 1.367 121.264 119.914 -0.029 0.000 2.483 64 V HA 0.437 4.552 4.120 -0.007 0.000 0.297 64 V C -0.978 175.137 176.094 0.036 0.000 1.027 64 V CA -0.804 61.470 62.300 -0.044 0.000 0.855 64 V CB 1.689 33.462 31.823 -0.083 0.000 0.995 64 V HN 0.575 nan 8.190 nan 0.000 0.424 65 V N 6.444 126.374 119.914 0.028 0.000 2.448 65 V HA 0.603 4.719 4.120 -0.007 0.000 0.295 65 V C -0.376 175.739 176.094 0.035 0.000 1.025 65 V CA -0.384 61.939 62.300 0.038 0.000 0.859 65 V CB 1.833 33.678 31.823 0.037 0.000 0.988 65 V HN 0.717 nan 8.190 nan 0.000 0.431 66 I N 4.071 124.663 120.570 0.036 0.000 2.582 66 I HA 0.498 4.664 4.170 -0.007 0.000 0.292 66 I C 0.027 176.161 176.117 0.029 0.000 1.066 66 I CA -0.742 60.577 61.300 0.032 0.000 1.053 66 I CB 2.173 40.193 38.000 0.032 0.000 1.241 66 I HN 0.615 nan 8.210 nan 0.000 0.421 67 N N 4.251 122.966 118.700 0.025 0.000 2.725 67 N HA -0.198 4.538 4.740 -0.007 0.000 0.249 67 N C 0.871 176.394 175.510 0.021 0.000 1.103 67 N CA 1.417 54.479 53.050 0.021 0.000 0.707 67 N CB -1.078 37.420 38.487 0.019 0.000 1.043 67 N HN 1.207 nan 8.380 nan 0.000 0.553 68 G N -1.710 107.105 108.800 0.025 0.000 2.162 68 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.260 68 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.260 68 G C -0.249 174.666 174.900 0.025 0.000 0.976 68 G CA 0.773 45.887 45.100 0.024 0.000 0.655 68 G HN 0.501 nan 8.290 nan 0.000 0.533 69 Q N -0.040 119.777 119.800 0.028 0.000 2.397 69 Q HA 0.438 4.773 4.340 -0.007 0.000 0.275 69 Q C -0.295 175.730 176.000 0.041 0.000 1.090 69 Q CA -0.751 55.071 55.803 0.031 0.000 0.809 69 Q CB 1.639 30.393 28.738 0.027 0.000 1.362 69 Q HN 0.577 nan 8.270 nan 0.000 0.431 70 E N 1.036 121.264 120.200 0.047 0.000 2.384 70 E HA 0.260 4.606 4.350 -0.007 0.000 0.266 70 E C 0.005 176.648 176.600 0.072 0.000 1.012 70 E CA -0.190 56.249 56.400 0.066 0.000 0.901 70 E CB 0.953 30.696 29.700 0.073 0.000 0.967 70 E HN 0.384 nan 8.360 nan 0.000 0.435 71 V N -0.451 119.523 119.914 0.100 0.000 3.046 71 V HA 0.461 4.576 4.120 -0.007 0.000 0.316 71 V C -0.398 175.785 176.094 0.147 0.000 1.104 71 V CA -1.238 61.121 62.300 0.099 0.000 1.006 71 V CB 1.722 33.596 31.823 0.084 0.000 1.058 71 V HN 0.479 nan 8.190 nan 0.000 0.440 72 K N 1.947 122.404 120.400 0.095 0.000 2.270 72 K HA 0.486 4.802 4.320 -0.007 0.000 0.276 72 K C -1.074 175.614 176.600 0.147 0.000 1.023 72 K CA -0.026 56.295 56.287 0.057 0.000 0.955 72 K CB 0.780 33.280 32.500 0.001 0.000 0.975 72 K HN 0.874 nan 8.250 nan 0.000 0.471 73 Y N -1.607 118.699 120.300 0.009 0.000 2.615 73 Y HA 0.727 5.273 4.550 -0.008 0.000 0.341 73 Y C -1.516 174.387 175.900 0.006 0.000 1.089 73 Y CA -1.432 56.673 58.100 0.008 0.000 1.049 73 Y CB 1.493 39.960 38.460 0.011 0.000 1.296 73 Y HN 0.510 nan 8.280 nan 0.000 0.470 74 A N 2.357 125.240 122.820 0.104 0.000 2.455 74 A HA 0.705 5.021 4.320 -0.007 0.000 0.300 74 A C -1.977 175.677 177.584 0.117 0.000 1.040 74 A CA -0.826 51.223 52.037 0.020 0.000 0.697 74 A CB 1.219 20.211 19.000 -0.013 0.000 1.265 74 A HN 0.808 nan 8.150 nan 0.000 0.407 75 L N 2.723 124.006 121.223 0.100 0.000 2.264 75 L HA 0.544 4.879 4.340 -0.007 0.000 0.289 75 L C 1.174 178.066 176.870 0.037 0.000 1.044 75 L CA -0.370 54.522 54.840 0.086 0.000 0.807 75 L CB 1.502 43.622 42.059 0.101 0.000 1.192 75 L HN 0.905 nan 8.230 nan 0.000 0.425 76 G N 1.986 110.802 108.800 0.026 0.000 2.616 76 G HA2 0.153 4.109 3.960 -0.007 0.000 0.268 76 G HA3 0.153 4.109 3.960 -0.007 0.000 0.268 76 G C -0.365 174.537 174.900 0.003 0.000 1.213 76 G CA -0.448 44.658 45.100 0.009 0.000 0.926 76 G HN 0.647 nan 8.290 nan 0.000 0.523 77 E N -0.682 119.516 120.200 -0.004 0.000 2.415 77 E HA 0.102 4.447 4.350 -0.007 0.000 0.262 77 E C 0.767 177.357 176.600 -0.017 0.000 1.038 77 E CA -0.352 56.044 56.400 -0.008 0.000 0.921 77 E CB 0.532 30.226 29.700 -0.010 0.000 0.950 77 E HN 0.391 nan 8.360 nan 0.000 0.438 78 R N 2.743 123.232 120.500 -0.018 0.000 2.522 78 R HA -0.045 4.291 4.340 -0.007 0.000 0.284 78 R C -0.360 175.910 176.300 -0.050 0.000 1.032 78 R CA 0.488 56.569 56.100 -0.031 0.000 1.049 78 R CB 0.416 30.704 30.300 -0.020 0.000 0.956 78 R HN 0.571 nan 8.270 nan 0.000 0.422 79 Q N 3.297 123.045 119.800 -0.087 0.000 2.842 79 Q HA 0.097 4.432 4.340 -0.007 0.000 0.323 79 Q C 0.063 175.934 176.000 -0.214 0.000 1.111 79 Q CA -0.203 55.521 55.803 -0.131 0.000 1.047 79 Q CB 1.123 29.774 28.738 -0.145 0.000 1.280 79 Q HN 0.967 nan 8.270 nan 0.000 0.475 80 S N 0.670 116.294 115.700 -0.128 0.000 3.927 80 S HA -0.359 4.107 4.470 -0.007 0.000 0.618 80 S C 0.970 175.493 174.600 -0.128 0.000 2.201 80 S CA 2.026 60.170 58.200 -0.093 0.000 4.160 80 S CB -1.042 62.126 63.200 -0.053 0.000 0.266 80 S HN 0.815 nan 8.310 nan 0.000 0.760 81 Y N 0.915 121.216 120.300 0.002 0.000 2.497 81 Y HA 0.329 4.872 4.550 -0.011 0.000 0.292 81 Y C 2.008 177.886 175.900 -0.037 0.000 1.137 81 Y CA 1.158 59.252 58.100 -0.011 0.000 1.285 81 Y CB -0.498 37.952 38.460 -0.018 0.000 0.991 81 Y HN 0.387 nan 8.280 nan 0.000 0.556 82 K N 0.968 121.005 120.400 -0.605 0.000 2.366 82 K HA 0.217 4.533 4.320 -0.007 0.000 0.198 82 K C 1.307 177.816 176.600 -0.152 0.000 1.044 82 K CA 0.548 56.637 56.287 -0.331 0.000 0.973 82 K CB -0.246 32.022 32.500 -0.387 0.000 0.767 82 K HN 0.618 nan 8.250 nan 0.000 0.475 83 G N 0.758 109.483 108.800 -0.124 0.000 2.542 83 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.235 83 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.235 83 G C -0.718 174.146 174.900 -0.061 0.000 1.286 83 G CA -0.469 44.593 45.100 -0.063 0.000 0.904 83 G HN 0.173 nan 8.290 nan 0.000 0.577 84 S N 2.880 118.559 115.700 -0.036 0.000 2.519 84 S HA 0.721 5.186 4.470 -0.007 0.000 0.309 84 S C -2.509 172.081 174.600 -0.017 0.000 1.100 84 S CA -0.622 57.564 58.200 -0.023 0.000 1.059 84 S CB 2.664 65.862 63.200 -0.004 0.000 1.008 84 S HN 0.745 nan 8.310 nan 0.000 0.478 85 P HA 0.198 nan 4.420 nan 0.000 0.275 85 P C -1.034 176.275 177.300 0.015 0.000 1.227 85 P CA -0.429 62.668 63.100 -0.005 0.000 0.781 85 P CB 0.571 32.267 31.700 -0.006 0.000 0.906 86 M N 2.518 122.129 119.600 0.017 0.000 2.043 86 M HA 0.274 4.749 4.480 -0.007 0.000 0.322 86 M C -0.297 176.033 176.300 0.050 0.000 0.962 86 M CA -0.554 54.774 55.300 0.046 0.000 0.927 86 M CB 0.956 33.566 32.600 0.016 0.000 1.466 86 M HN 0.287 nan 8.290 nan 0.000 0.412 87 E N 4.991 125.235 120.200 0.074 0.000 2.200 87 E HA 0.449 4.794 4.350 -0.007 0.000 0.283 87 E C -1.465 175.196 176.600 0.102 0.000 1.015 87 E CA -0.402 56.037 56.400 0.064 0.000 0.819 87 E CB 1.092 30.820 29.700 0.047 0.000 1.081 87 E HN 0.733 nan 8.360 nan 0.000 0.397 88 I N 3.130 123.746 120.570 0.078 0.000 2.378 88 I HA 0.178 4.344 4.170 -0.007 0.000 0.291 88 I C -0.378 175.780 176.117 0.068 0.000 0.992 88 I CA -0.643 60.714 61.300 0.094 0.000 1.154 88 I CB 2.072 40.107 38.000 0.059 0.000 1.315 88 I HN 0.380 nan 8.210 nan 0.000 0.448 89 S N 7.106 122.852 115.700 0.076 0.000 2.411 89 S HA 0.450 4.915 4.470 -0.007 0.000 0.294 89 S C -0.052 174.574 174.600 0.045 0.000 1.115 89 S CA -0.618 57.612 58.200 0.050 0.000 1.071 89 S CB 0.138 63.363 63.200 0.042 0.000 0.967 89 S HN 0.323 nan 8.310 nan 0.000 0.488 90 L N 5.782 127.025 121.223 0.034 0.000 2.380 90 L HA 0.236 4.572 4.340 -0.007 0.000 0.273 90 L C -0.893 175.993 176.870 0.026 0.000 1.138 90 L CA -1.514 53.344 54.840 0.030 0.000 0.832 90 L CB 0.301 42.374 42.059 0.023 0.000 1.124 90 L HN 0.414 nan 8.230 nan 0.000 0.454 91 P HA 0.012 nan 4.420 nan 0.000 0.222 91 P C 0.172 177.482 177.300 0.017 0.000 1.153 91 P CA 1.169 64.282 63.100 0.022 0.000 0.798 91 P CB 0.550 32.264 31.700 0.024 0.000 0.796 92 I N -0.583 119.997 120.570 0.016 0.000 2.569 92 I HA 0.416 4.581 4.170 -0.007 0.000 0.290 92 I C -0.080 176.045 176.117 0.012 0.000 1.088 92 I CA -1.583 59.724 61.300 0.013 0.000 1.047 92 I CB 2.175 40.181 38.000 0.011 0.000 1.237 92 I HN -0.207 nan 8.210 nan 0.000 0.421 93 A N 7.298 130.124 122.820 0.010 0.000 2.546 93 A HA 0.401 4.717 4.320 -0.007 0.000 0.243 93 A C -0.242 177.347 177.584 0.009 0.000 1.063 93 A CA 0.267 52.310 52.037 0.010 0.000 0.757 93 A CB 0.013 19.018 19.000 0.008 0.000 0.991 93 A HN 0.671 nan 8.150 nan 0.000 0.503 94 L N 2.702 123.930 121.223 0.009 0.000 2.325 94 L HA 0.409 4.745 4.340 -0.007 0.000 0.279 94 L C 0.969 177.843 176.870 0.006 0.000 1.054 94 L CA -0.531 54.313 54.840 0.008 0.000 0.804 94 L CB 1.654 43.719 42.059 0.009 0.000 1.200 94 L HN 0.894 nan 8.230 nan 0.000 0.436 95 S N 1.416 117.119 115.700 0.005 0.000 2.632 95 S HA 0.245 4.711 4.470 -0.007 0.000 0.267 95 S C -0.233 174.369 174.600 0.003 0.000 1.276 95 S CA -0.884 57.318 58.200 0.003 0.000 0.998 95 S CB 1.266 64.468 63.200 0.002 0.000 0.953 95 S HN 0.591 nan 8.310 nan 0.000 0.547 96 K N 0.777 121.178 120.400 0.002 0.000 2.451 96 K HA -0.016 4.300 4.320 -0.007 0.000 0.280 96 K C -0.071 176.530 176.600 0.001 0.000 1.020 96 K CA 0.386 56.675 56.287 0.002 0.000 1.008 96 K CB -0.177 32.324 32.500 0.002 0.000 0.917 96 K HN 0.729 nan 8.250 nan 0.000 0.478 97 N N 1.093 119.794 118.700 0.001 0.000 2.965 97 N HA -0.233 4.503 4.740 -0.007 0.000 0.232 97 N C -0.512 174.997 175.510 -0.001 0.000 0.913 97 N CA 0.992 54.042 53.050 -0.001 0.000 0.981 97 N CB -0.881 37.604 38.487 -0.004 0.000 1.077 97 N HN 0.795 nan 8.380 nan 0.000 0.589 98 Q N 1.250 121.051 119.800 0.001 0.000 2.332 98 Q HA 0.170 4.505 4.340 -0.007 0.000 0.263 98 Q C -0.601 175.402 176.000 0.004 0.000 0.979 98 Q CA 0.530 56.334 55.803 0.002 0.000 0.885 98 Q CB 0.548 29.288 28.738 0.003 0.000 1.218 98 Q HN 0.171 nan 8.270 nan 0.000 0.405 99 E N 4.009 124.212 120.200 0.004 0.000 2.199 99 E HA 0.496 4.841 4.350 -0.007 0.000 0.269 99 E C -0.664 175.942 176.600 0.010 0.000 0.899 99 E CA -0.546 55.859 56.400 0.008 0.000 0.772 99 E CB 1.534 31.237 29.700 0.006 0.000 1.155 99 E HN 0.585 nan 8.360 nan 0.000 0.408 100 I N -1.924 118.655 120.570 0.016 0.000 3.174 100 I HA 0.647 4.812 4.170 -0.007 0.000 0.313 100 I C -1.044 175.090 176.117 0.028 0.000 1.155 100 I CA -1.272 60.040 61.300 0.019 0.000 0.977 100 I CB 1.879 39.890 38.000 0.019 0.000 1.248 100 I HN 0.144 nan 8.210 nan 0.000 0.453 101 V N 3.853 123.786 119.914 0.032 0.000 2.417 101 V HA 0.495 4.611 4.120 -0.007 0.000 0.291 101 V C -0.142 175.976 176.094 0.041 0.000 1.024 101 V CA -0.344 61.983 62.300 0.045 0.000 0.861 101 V CB 1.425 33.279 31.823 0.051 0.000 0.985 101 V HN 0.479 nan 8.190 nan 0.000 0.436 102 I N 4.056 124.651 120.570 0.041 0.000 2.382 102 I HA 0.428 4.594 4.170 -0.007 0.000 0.286 102 I C 0.040 176.179 176.117 0.035 0.000 1.002 102 I CA -0.274 61.045 61.300 0.031 0.000 1.135 102 I CB 1.640 39.651 38.000 0.017 0.000 1.288 102 I HN 0.656 nan 8.210 nan 0.000 0.448 103 E N 7.886 128.109 120.200 0.038 0.000 2.109 103 E HA 0.485 4.831 4.350 -0.007 0.000 0.278 103 E C -1.160 175.459 176.600 0.032 0.000 0.954 103 E CA -0.575 55.855 56.400 0.050 0.000 0.779 103 E CB 1.122 30.858 29.700 0.060 0.000 1.093 103 E HN 0.532 nan 8.360 nan 0.000 0.401 104 I N 3.345 123.942 120.570 0.044 0.000 2.362 104 I HA 0.181 4.347 4.170 -0.007 0.000 0.289 104 I C -0.182 176.017 176.117 0.137 0.000 0.994 104 I CA -0.608 60.709 61.300 0.028 0.000 1.158 104 I CB 1.939 39.923 38.000 -0.027 0.000 1.315 104 I HN 0.358 nan 8.210 nan 0.000 0.451 105 S N 6.864 122.607 115.700 0.072 0.000 2.475 105 S HA 0.641 5.107 4.470 -0.007 0.000 0.281 105 S C -0.529 174.137 174.600 0.110 0.000 1.198 105 S CA -0.461 57.773 58.200 0.056 0.000 1.063 105 S CB 0.345 63.544 63.200 -0.002 0.000 0.972 105 S HN 0.466 nan 8.310 nan 0.000 0.486 106 F N 0.506 120.425 119.950 -0.051 0.000 2.664 106 F HA 0.831 5.354 4.527 -0.007 0.000 0.317 106 F C -0.803 174.979 175.800 -0.029 0.000 1.108 106 F CA -1.195 56.777 58.000 -0.047 0.000 0.957 106 F CB 1.337 40.303 39.000 -0.057 0.000 1.365 106 F HN 0.449 nan 8.300 nan 0.000 0.475 107 E N 0.700 120.949 120.200 0.082 0.000 2.331 107 E HA 0.441 4.786 4.350 -0.007 0.000 0.275 107 E C -1.216 175.496 176.600 0.186 0.000 0.895 107 E CA -0.907 55.492 56.400 -0.003 0.000 0.753 107 E CB 2.271 31.946 29.700 -0.041 0.000 1.216 107 E HN 0.942 nan 8.360 nan 0.000 0.434 108 T N 0.396 115.056 114.554 0.178 0.000 2.849 108 T HA 0.319 4.664 4.350 -0.007 0.000 0.284 108 T C 0.404 175.152 174.700 0.080 0.000 1.004 108 T CA -0.719 61.483 62.100 0.169 0.000 1.021 108 T CB 1.535 70.525 68.868 0.202 0.000 1.013 108 T HN 0.252 nan 8.240 nan 0.000 0.527 109 S N 1.011 116.751 115.700 0.067 0.000 2.585 109 S HA 0.383 4.848 4.470 -0.007 0.000 0.277 109 S C -1.686 172.918 174.600 0.008 0.000 1.241 109 S CA -1.741 56.471 58.200 0.018 0.000 1.041 109 S CB 0.575 63.787 63.200 0.020 0.000 0.987 109 S HN 0.566 nan 8.310 nan 0.000 0.512 110 P HA -0.013 nan 4.420 nan 0.000 0.219 110 P C 0.436 177.720 177.300 -0.026 0.000 1.146 110 P CA 0.980 63.983 63.100 -0.162 0.000 0.808 110 P CB 0.147 31.712 31.700 -0.225 0.000 0.779 111 K N -0.795 119.600 120.400 -0.009 0.000 2.487 111 K HA 0.103 4.418 4.320 -0.007 0.000 0.192 111 K C 0.431 177.041 176.600 0.017 0.000 1.027 111 K CA 0.010 56.299 56.287 0.003 0.000 1.054 111 K CB -0.848 31.648 32.500 -0.007 0.000 0.824 111 K HN -0.044 nan 8.250 nan 0.000 0.510 112 S N 0.892 116.625 115.700 0.055 0.000 2.784 112 S HA -0.094 4.371 4.470 -0.007 0.000 0.322 112 S C 1.301 175.888 174.600 -0.021 0.000 1.234 112 S CA 0.285 58.514 58.200 0.048 0.000 1.064 112 S CB 0.176 63.433 63.200 0.094 0.000 0.787 112 S HN 0.481 nan 8.310 nan 0.000 0.506 113 S N 4.379 120.071 115.700 -0.013 0.000 2.515 113 S HA 0.011 4.476 4.470 -0.007 0.000 0.231 113 S C 1.765 176.196 174.600 -0.281 0.000 0.987 113 S CA 0.479 58.610 58.200 -0.115 0.000 0.936 113 S CB -0.334 62.892 63.200 0.044 0.000 0.766 113 S HN 0.940 nan 8.310 nan 0.000 0.528 114 A N 0.873 123.625 122.820 -0.114 0.000 2.119 114 A HA 0.469 4.784 4.320 -0.007 0.000 0.216 114 A C 0.815 178.326 177.584 -0.121 0.000 1.152 114 A CA 0.230 52.217 52.037 -0.082 0.000 0.708 114 A CB -0.236 18.779 19.000 0.025 0.000 0.805 114 A HN 0.557 nan 8.150 nan 0.000 0.460 115 L N -0.682 120.415 121.223 -0.211 0.000 2.362 115 L HA 0.489 4.824 4.340 -0.007 0.000 0.271 115 L C -0.306 176.265 176.870 -0.498 0.000 1.002 115 L CA -0.543 54.089 54.840 -0.346 0.000 0.818 115 L CB 1.957 43.825 42.059 -0.318 0.000 1.298 115 L HN 0.262 nan 8.230 nan 0.000 0.420 116 Q N 1.571 120.927 119.800 -0.740 0.000 2.330 116 Q HA 0.351 4.686 4.340 -0.007 0.000 0.269 116 Q C -1.954 173.749 176.000 -0.495 0.000 1.022 116 Q CA -0.635 54.804 55.803 -0.606 0.000 0.796 116 Q CB 1.594 29.934 28.738 -0.662 0.000 1.271 116 Q HN 0.494 nan 8.270 nan 0.000 0.450 117 W N 5.126 126.341 121.300 -0.141 0.000 2.335 117 W HA 0.450 5.105 4.660 -0.008 0.000 0.307 117 W C -0.781 175.788 176.519 0.084 0.000 1.117 117 W CA -0.405 56.952 57.345 0.021 0.000 1.228 117 W CB 0.759 30.228 29.460 0.014 0.000 1.240 117 W HN 0.413 nan 8.180 nan 0.000 0.468 118 L N 3.976 125.420 121.223 0.367 0.000 2.307 118 L HA 0.507 4.842 4.340 -0.007 0.000 0.284 118 L C 0.933 177.964 176.870 0.268 0.000 1.023 118 L CA -0.952 54.053 54.840 0.276 0.000 0.810 118 L CB 1.353 43.559 42.059 0.246 0.000 1.231 118 L HN 0.422 nan 8.230 nan 0.000 0.423 119 T N -0.836 113.826 114.554 0.181 0.000 2.813 119 T HA 0.201 4.547 4.350 -0.007 0.000 0.297 119 T C -1.896 172.863 174.700 0.098 0.000 1.036 119 T CA -1.498 60.680 62.100 0.130 0.000 1.044 119 T CB 1.040 69.959 68.868 0.085 0.000 0.993 119 T HN 0.332 nan 8.240 nan 0.000 0.535 120 P HA -0.066 nan 4.420 nan 0.000 0.216 120 P C 1.850 179.171 177.300 0.035 0.000 1.153 120 P CA 2.066 65.188 63.100 0.037 0.000 0.858 120 P CB -0.348 31.347 31.700 -0.009 0.000 0.789 121 E N 0.085 120.303 120.200 0.030 0.000 2.209 121 E HA -0.258 4.087 4.350 -0.007 0.000 0.196 121 E C 1.797 178.419 176.600 0.037 0.000 0.993 121 E CA 1.345 57.761 56.400 0.026 0.000 0.819 121 E CB -1.555 28.157 29.700 0.021 0.000 0.745 121 E HN 0.499 nan 8.360 nan 0.000 0.477 122 Q N 0.094 119.926 119.800 0.053 0.000 2.403 122 Q HA 0.097 4.433 4.340 -0.007 0.000 0.203 122 Q C 1.037 177.056 176.000 0.031 0.000 0.932 122 Q CA 0.719 56.556 55.803 0.057 0.000 0.945 122 Q CB 0.414 29.203 28.738 0.085 0.000 1.045 122 Q HN 0.669 nan 8.270 nan 0.000 0.511 123 T N -4.410 110.161 114.554 0.029 0.000 2.937 123 T HA 0.320 4.666 4.350 -0.007 0.000 0.283 123 T C 1.077 175.784 174.700 0.013 0.000 1.012 123 T CA -0.652 61.451 62.100 0.005 0.000 0.997 123 T CB 1.706 70.615 68.868 0.067 0.000 1.136 123 T HN -0.187 nan 8.240 nan 0.000 0.551 124 S N 0.281 115.988 115.700 0.012 0.000 2.371 124 S HA 0.096 4.561 4.470 -0.007 0.000 0.224 124 S C 2.238 176.859 174.600 0.035 0.000 1.029 124 S CA 1.084 59.298 58.200 0.023 0.000 0.978 124 S CB -0.911 62.305 63.200 0.027 0.000 0.833 124 S HN 0.948 nan 8.310 nan 0.000 0.466 125 G N 0.728 109.562 108.800 0.057 0.000 2.511 125 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.217 125 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.217 125 G C 0.458 175.370 174.900 0.021 0.000 1.133 125 G CA 0.458 45.591 45.100 0.056 0.000 0.792 125 G HN 0.303 nan 8.290 nan 0.000 0.539 126 K N -0.747 119.664 120.400 0.017 0.000 3.472 126 K HA -0.209 4.107 4.320 -0.007 0.000 0.315 126 K C 1.031 177.597 176.600 -0.058 0.000 1.320 126 K CA 1.679 57.961 56.287 -0.009 0.000 0.962 126 K CB -1.534 30.962 32.500 -0.008 0.000 1.251 126 K HN 0.601 nan 8.250 nan 0.000 0.443 127 E N -0.410 119.719 120.200 -0.118 0.000 2.206 127 E HA 0.060 4.406 4.350 -0.007 0.000 0.195 127 E C 0.340 176.704 176.600 -0.393 0.000 0.935 127 E CA 0.184 56.399 56.400 -0.309 0.000 0.875 127 E CB 0.283 29.689 29.700 -0.490 0.000 0.841 127 E HN 0.356 nan 8.360 nan 0.000 0.477 128 H N 0.558 119.622 119.070 -0.010 0.000 2.621 128 H HA 0.311 4.862 4.556 -0.007 0.000 0.360 128 H C -2.192 173.100 175.328 -0.060 0.000 1.163 128 H CA -2.267 53.746 56.048 -0.058 0.000 1.194 128 H CB 1.439 31.168 29.762 -0.054 0.000 1.649 128 H HN 0.034 nan 8.280 nan 0.000 0.532 129 P HA 0.163 nan 4.420 nan 0.000 0.289 129 P C -1.096 176.205 177.300 0.001 0.000 1.299 129 P CA -0.204 62.849 63.100 -0.079 0.000 0.766 129 P CB 1.476 32.978 31.700 -0.330 0.000 1.226 130 Y N -0.937 119.423 120.300 0.100 0.000 2.521 130 Y HA 0.538 5.084 4.550 -0.008 0.000 0.332 130 Y C -1.759 174.332 175.900 0.318 0.000 1.121 130 Y CA -1.039 57.186 58.100 0.209 0.000 1.037 130 Y CB 1.507 40.060 38.460 0.156 0.000 1.330 130 Y HN 0.290 nan 8.280 nan 0.000 0.452 131 L N 7.256 128.630 121.223 0.252 0.000 2.408 131 L HA 0.819 5.155 4.340 -0.007 0.000 0.268 131 L C -1.954 174.914 176.870 -0.004 0.000 0.986 131 L CA -0.818 53.960 54.840 -0.103 0.000 0.820 131 L CB 1.506 43.218 42.059 -0.577 0.000 1.303 131 L HN 0.472 nan 8.230 nan 0.000 0.411 132 F N 1.696 121.619 119.950 -0.046 0.000 2.613 132 F HA 0.895 5.417 4.527 -0.008 0.000 0.310 132 F C -0.597 175.239 175.800 0.060 0.000 1.085 132 F CA -0.608 57.419 58.000 0.045 0.000 0.945 132 F CB 1.243 40.367 39.000 0.207 0.000 1.298 132 F HN 0.599 nan 8.300 nan 0.000 0.455 133 S N 2.005 117.923 115.700 0.363 0.000 2.651 133 S HA 0.674 5.140 4.470 -0.007 0.000 0.291 133 S C -0.946 173.930 174.600 0.459 0.000 1.141 133 S CA -0.556 57.787 58.200 0.239 0.000 1.027 133 S CB 1.856 65.109 63.200 0.088 0.000 1.043 133 S HN 0.888 nan 8.310 nan 0.000 0.530 134 Q N 0.950 120.921 119.800 0.286 0.000 2.961 134 Q HA 0.297 4.633 4.340 -0.007 0.000 0.223 134 Q C -0.496 175.584 176.000 0.133 0.000 0.859 134 Q CA -0.394 55.563 55.803 0.257 0.000 0.771 134 Q CB 0.842 29.774 28.738 0.325 0.000 1.389 134 Q HN 0.940 nan 8.270 nan 0.000 0.460 135 C N 0.924 120.285 119.300 0.102 0.000 2.464 135 C HA 0.072 4.527 4.460 -0.007 0.000 0.278 135 C C 1.386 176.441 174.990 0.110 0.000 1.375 135 C CA 0.238 59.331 59.018 0.125 0.000 1.761 135 C CB -0.131 27.657 27.740 0.080 0.000 1.944 135 C HN 0.621 nan 8.230 nan 0.000 0.509 136 Q N 0.333 120.148 119.800 0.025 0.000 2.311 136 Q HA 0.318 4.654 4.340 -0.007 0.000 0.272 136 Q C 0.857 176.636 176.000 -0.368 0.000 1.012 136 Q CA 0.194 55.871 55.803 -0.210 0.000 0.891 136 Q CB 0.922 29.515 28.738 -0.242 0.000 1.201 136 Q HN 0.512 nan 8.270 nan 0.000 0.391 137 A N 4.870 127.281 122.820 -0.682 0.000 1.871 137 A HA 0.028 4.343 4.320 -0.007 0.000 0.211 137 A C 1.206 178.441 177.584 -0.580 0.000 1.207 137 A CA 0.939 52.253 52.037 -1.205 0.000 0.620 137 A CB 0.001 17.791 19.000 -2.017 0.000 0.860 137 A HN 0.832 nan 8.150 nan 0.000 0.450 138 I N -5.101 115.149 120.570 -0.532 0.000 3.176 138 I HA 0.434 4.600 4.170 -0.007 0.000 0.339 138 I C 0.179 176.062 176.117 -0.390 0.000 1.505 138 I CA -0.312 60.801 61.300 -0.312 0.000 0.969 138 I CB 0.218 38.092 38.000 -0.210 0.000 1.636 138 I HN 0.116 nan 8.210 nan 0.000 0.523 139 H N -0.389 118.654 119.070 -0.045 0.000 2.705 139 H HA 0.172 4.724 4.556 -0.007 0.000 0.269 139 H C 1.852 177.167 175.328 -0.021 0.000 0.998 139 H CA 0.163 56.197 56.048 -0.024 0.000 1.193 139 H CB 0.650 30.400 29.762 -0.019 0.000 1.485 139 H HN 0.674 nan 8.280 nan 0.000 0.521 140 C N 2.299 121.638 119.300 0.064 0.000 2.413 140 C HA -0.143 4.313 4.460 -0.007 0.000 0.277 140 C C 2.972 177.940 174.990 -0.037 0.000 1.265 140 C CA 1.180 60.202 59.018 0.006 0.000 1.752 140 C CB -0.724 27.013 27.740 -0.005 0.000 1.998 140 C HN 0.628 nan 8.230 nan 0.000 0.489 141 R N 0.928 121.410 120.500 -0.030 0.000 2.293 141 R HA -0.001 4.335 4.340 -0.007 0.000 0.219 141 R C 1.668 177.938 176.300 -0.050 0.000 1.091 141 R CA 1.614 57.678 56.100 -0.059 0.000 1.004 141 R CB -0.540 29.733 30.300 -0.044 0.000 0.865 141 R HN 0.503 nan 8.270 nan 0.000 0.469 142 A N 0.602 123.421 122.820 -0.001 0.000 2.275 142 A HA 0.265 4.581 4.320 -0.007 0.000 0.212 142 A C 1.684 179.276 177.584 0.013 0.000 1.201 142 A CA -0.022 52.030 52.037 0.024 0.000 0.843 142 A CB 0.020 19.071 19.000 0.085 0.000 0.873 142 A HN 0.316 nan 8.150 nan 0.000 0.492 143 I N -1.081 119.469 120.570 -0.033 0.000 3.300 143 I HA 0.207 4.373 4.170 -0.007 0.000 0.279 143 I C -0.059 175.944 176.117 -0.189 0.000 1.172 143 I CA 0.367 61.649 61.300 -0.030 0.000 1.431 143 I CB 0.501 38.477 38.000 -0.040 0.000 1.240 143 I HN 0.362 nan 8.210 nan 0.000 0.453 144 L N -2.935 118.073 121.223 -0.359 0.000 2.518 144 L HA 0.665 5.001 4.340 -0.007 0.000 0.257 144 L C -3.190 173.391 176.870 -0.483 0.000 0.980 144 L CA -1.974 52.412 54.840 -0.756 0.000 0.837 144 L CB 0.739 42.408 42.059 -0.651 0.000 1.410 144 L HN -0.292 nan 8.230 nan 0.000 0.410 145 P HA 0.418 nan 4.420 nan 0.000 0.276 145 P C -0.898 176.281 177.300 -0.201 0.000 1.235 145 P CA -0.253 62.680 63.100 -0.277 0.000 0.772 145 P CB 0.611 32.163 31.700 -0.247 0.000 0.871 146 C N 0.778 119.999 119.300 -0.132 0.000 3.306 146 C HA 0.387 4.843 4.460 -0.007 0.000 0.335 146 C C -0.799 174.161 174.990 -0.051 0.000 1.382 146 C CA -0.973 57.990 59.018 -0.091 0.000 1.254 146 C CB 0.848 28.529 27.740 -0.098 0.000 1.555 146 C HN 0.446 nan 8.230 nan 0.000 0.463 147 Q N 1.163 120.945 119.800 -0.031 0.000 2.431 147 Q HA 0.206 4.542 4.340 -0.007 0.000 0.234 147 Q C -0.632 175.373 176.000 0.009 0.000 1.203 147 Q CA 0.351 56.149 55.803 -0.009 0.000 0.902 147 Q CB 0.278 29.014 28.738 -0.003 0.000 1.455 147 Q HN 0.607 nan 8.270 nan 0.000 0.515 148 D N 2.542 122.954 120.400 0.020 0.000 2.619 148 D HA 0.061 4.697 4.640 -0.007 0.000 0.224 148 D C -0.994 175.376 176.300 0.116 0.000 1.133 148 D CA 0.201 54.236 54.000 0.058 0.000 1.017 148 D CB 0.205 41.028 40.800 0.037 0.000 1.077 148 D HN 0.318 nan 8.370 nan 0.000 0.503 149 T N 0.948 115.562 114.554 0.101 0.000 2.993 149 T HA 0.382 4.728 4.350 -0.007 0.000 0.312 149 T C -2.450 172.268 174.700 0.030 0.000 1.115 149 T CA -1.556 60.587 62.100 0.072 0.000 1.027 149 T CB 2.032 70.914 68.868 0.022 0.000 1.116 149 T HN -0.083 nan 8.240 nan 0.000 0.464 150 P HA 0.084 nan 4.420 nan 0.000 0.245 150 P C 1.133 178.379 177.300 -0.090 0.000 1.212 150 P CA 0.219 63.278 63.100 -0.068 0.000 0.774 150 P CB -0.055 31.453 31.700 -0.321 0.000 0.999 151 S N -1.581 114.064 115.700 -0.091 0.000 2.561 151 S HA 0.063 4.529 4.470 -0.007 0.000 0.225 151 S C 0.757 175.339 174.600 -0.029 0.000 0.977 151 S CA -0.017 58.145 58.200 -0.064 0.000 0.926 151 S CB -0.679 62.489 63.200 -0.054 0.000 0.769 151 S HN -0.071 nan 8.310 nan 0.000 0.533 152 V N 1.723 121.628 119.914 -0.015 0.000 2.540 152 V HA 0.481 4.597 4.120 -0.007 0.000 0.302 152 V C -0.474 175.623 176.094 0.004 0.000 1.035 152 V CA -0.793 61.506 62.300 -0.002 0.000 0.873 152 V CB 1.911 33.735 31.823 0.002 0.000 0.992 152 V HN 0.250 nan 8.190 nan 0.000 0.428 153 K N 5.482 125.890 120.400 0.013 0.000 2.324 153 K HA 0.844 5.160 4.320 -0.007 0.000 0.253 153 K C -1.252 175.369 176.600 0.034 0.000 0.932 153 K CA -0.672 55.629 56.287 0.024 0.000 0.799 153 K CB 2.470 34.995 32.500 0.041 0.000 1.154 153 K HN 0.640 nan 8.250 nan 0.000 0.425 154 L N -1.428 119.822 121.223 0.044 0.000 2.424 154 L HA 0.624 4.960 4.340 -0.007 0.000 0.258 154 L C -0.030 176.895 176.870 0.092 0.000 0.995 154 L CA -0.979 53.897 54.840 0.060 0.000 0.821 154 L CB 1.800 43.880 42.059 0.036 0.000 1.383 154 L HN 0.604 nan 8.230 nan 0.000 0.410 155 T N -1.245 113.382 114.554 0.121 0.000 2.847 155 T HA 0.673 5.019 4.350 -0.007 0.000 0.279 155 T C -0.610 174.111 174.700 0.035 0.000 0.984 155 T CA -0.274 61.911 62.100 0.142 0.000 0.988 155 T CB 1.158 70.160 68.868 0.224 0.000 1.040 155 T HN 0.893 nan 8.240 nan 0.000 0.528 156 Y N -1.581 118.648 120.300 -0.118 0.000 2.609 156 Y HA 0.697 5.243 4.550 -0.007 0.000 0.336 156 Y C -0.852 175.052 175.900 0.007 0.000 1.129 156 Y CA -1.169 56.742 58.100 -0.316 0.000 1.040 156 Y CB 1.118 39.457 38.460 -0.202 0.000 1.310 156 Y HN 1.008 nan 8.280 nan 0.000 0.460 157 T N 0.335 115.052 114.554 0.272 0.000 2.907 157 T HA 0.975 5.321 4.350 -0.007 0.000 0.292 157 T C -0.794 174.204 174.700 0.497 0.000 1.043 157 T CA -0.376 61.963 62.100 0.398 0.000 1.003 157 T CB 1.712 70.878 68.868 0.496 0.000 1.084 157 T HN 1.581 nan 8.240 nan 0.000 0.483 158 A N 1.466 124.550 122.820 0.439 0.000 2.549 158 A HA 0.761 5.076 4.320 -0.007 0.000 0.297 158 A C -1.308 176.466 177.584 0.317 0.000 1.061 158 A CA -1.029 51.201 52.037 0.321 0.000 0.690 158 A CB 1.471 20.699 19.000 0.380 0.000 1.287 158 A HN 0.859 nan 8.150 nan 0.000 0.402 159 E N 0.623 120.927 120.200 0.174 0.000 2.218 159 E HA 0.545 4.891 4.350 -0.007 0.000 0.263 159 E C -1.462 175.231 176.600 0.155 0.000 0.879 159 E CA -0.740 55.758 56.400 0.164 0.000 0.762 159 E CB 2.462 32.229 29.700 0.112 0.000 1.166 159 E HN 0.320 nan 8.360 nan 0.000 0.415 160 V N 2.181 122.232 119.914 0.229 0.000 2.443 160 V HA 0.289 4.405 4.120 -0.007 0.000 0.293 160 V C -0.276 175.938 176.094 0.199 0.000 1.021 160 V CA -0.731 61.695 62.300 0.210 0.000 0.848 160 V CB 1.748 33.742 31.823 0.284 0.000 0.998 160 V HN 0.636 nan 8.190 nan 0.000 0.424 161 S N 4.659 120.433 115.700 0.125 0.000 2.475 161 S HA 0.773 5.239 4.470 -0.007 0.000 0.281 161 S C -0.487 174.198 174.600 0.141 0.000 1.198 161 S CA -0.383 57.885 58.200 0.113 0.000 1.063 161 S CB 1.020 64.257 63.200 0.062 0.000 0.972 161 S HN 1.108 nan 8.310 nan 0.000 0.486 162 V N 2.435 122.461 119.914 0.187 0.000 3.078 162 V HA 0.764 4.880 4.120 -0.007 0.000 0.311 162 V C -3.061 173.154 176.094 0.202 0.000 1.138 162 V CA -2.932 59.503 62.300 0.225 0.000 1.007 162 V CB 1.147 33.132 31.823 0.270 0.000 1.045 162 V HN 0.618 nan 8.190 nan 0.000 0.432 163 P HA 0.104 nan 4.420 nan 0.000 0.264 163 P C 0.532 177.902 177.300 0.117 0.000 1.183 163 P CA 0.137 63.329 63.100 0.153 0.000 0.763 163 P CB 0.353 32.143 31.700 0.149 0.000 0.807 164 K N 3.878 124.328 120.400 0.083 0.000 2.283 164 K HA -0.143 4.173 4.320 -0.007 0.000 0.202 164 K C 0.891 177.523 176.600 0.055 0.000 1.048 164 K CA 1.196 57.524 56.287 0.069 0.000 0.948 164 K CB -0.185 32.339 32.500 0.039 0.000 0.742 164 K HN 0.365 nan 8.250 nan 0.000 0.458 165 E N 1.457 121.663 120.200 0.009 0.000 2.511 165 E HA 0.019 4.365 4.350 -0.007 0.000 0.196 165 E C 0.630 177.139 176.600 -0.151 0.000 1.066 165 E CA 0.197 56.551 56.400 -0.075 0.000 0.871 165 E CB -0.238 29.385 29.700 -0.128 0.000 0.863 165 E HN 0.388 nan 8.360 nan 0.000 0.520 166 L N 0.384 121.575 121.223 -0.053 0.000 2.331 166 L HA 0.518 4.854 4.340 -0.007 0.000 0.268 166 L C -0.212 176.681 176.870 0.038 0.000 1.015 166 L CA -1.355 53.448 54.840 -0.062 0.000 0.807 166 L CB 1.934 43.959 42.059 -0.057 0.000 1.293 166 L HN -0.255 nan 8.230 nan 0.000 0.451 167 V N 0.479 120.326 119.914 -0.112 0.000 2.604 167 V HA 0.686 4.801 4.120 -0.007 0.000 0.305 167 V C -0.068 175.712 176.094 -0.524 0.000 1.043 167 V CA -0.610 61.465 62.300 -0.375 0.000 0.888 167 V CB 1.686 33.379 31.823 -0.216 0.000 0.995 167 V HN 0.846 nan 8.190 nan 0.000 0.429 168 A N 5.623 127.897 122.820 -0.910 0.000 2.317 168 A HA 0.939 5.254 4.320 -0.007 0.000 0.327 168 A C -0.906 176.480 177.584 -0.331 0.000 1.178 168 A CA -0.463 51.303 52.037 -0.451 0.000 0.817 168 A CB 0.746 19.673 19.000 -0.122 0.000 1.189 168 A HN 0.785 nan 8.150 nan 0.000 0.489 169 L N 1.866 122.874 121.223 -0.358 0.000 2.371 169 L HA 0.692 5.027 4.340 -0.007 0.000 0.262 169 L C -0.240 176.289 176.870 -0.568 0.000 1.006 169 L CA -0.363 54.239 54.840 -0.397 0.000 0.818 169 L CB 2.244 43.967 42.059 -0.559 0.000 1.354 169 L HN 0.745 nan 8.230 nan 0.000 0.415 170 M N 0.031 119.197 119.600 -0.724 0.000 2.704 170 M HA 0.298 4.774 4.480 -0.007 0.000 0.284 170 M C -0.123 176.044 176.300 -0.221 0.000 1.275 170 M CA -0.718 54.247 55.300 -0.558 0.000 0.811 170 M CB 2.466 34.528 32.600 -0.897 0.000 1.741 170 M HN 0.556 nan 8.290 nan 0.000 0.458 171 S N 0.405 116.049 115.700 -0.093 0.000 4.175 171 S HA 0.634 5.099 4.470 -0.007 0.000 0.193 171 S C -0.339 174.264 174.600 0.004 0.000 1.373 171 S CA -0.288 57.879 58.200 -0.055 0.000 0.908 171 S CB -1.012 62.127 63.200 -0.101 0.000 1.547 171 S HN 0.725 nan 8.310 nan 0.000 0.440 172 A N 1.967 124.781 122.820 -0.010 0.000 2.540 172 A HA 0.611 4.926 4.320 -0.007 0.000 0.291 172 A C -1.076 176.576 177.584 0.113 0.000 1.083 172 A CA -0.953 51.078 52.037 -0.010 0.000 0.650 172 A CB 0.485 19.416 19.000 -0.114 0.000 1.292 172 A HN 0.382 nan 8.150 nan 0.000 0.435 173 I N 1.453 122.092 120.570 0.115 0.000 2.395 173 I HA 0.252 4.417 4.170 -0.007 0.000 0.289 173 I C 0.798 177.028 176.117 0.188 0.000 1.023 173 I CA -0.058 61.329 61.300 0.146 0.000 1.350 173 I CB 0.652 38.711 38.000 0.098 0.000 1.409 173 I HN 0.646 nan 8.210 nan 0.000 0.507 174 R N 3.773 124.383 120.500 0.183 0.000 2.522 174 R HA 0.014 4.350 4.340 -0.007 0.000 0.284 174 R C -0.217 176.074 176.300 -0.015 0.000 1.032 174 R CA 0.125 56.264 56.100 0.065 0.000 1.049 174 R CB 0.404 30.766 30.300 0.104 0.000 0.956 174 R HN 0.473 nan 8.270 nan 0.000 0.422 175 D N 1.371 121.689 120.400 -0.137 0.000 2.804 175 D HA 0.222 4.857 4.640 -0.007 0.000 0.308 175 D C -0.063 176.175 176.300 -0.103 0.000 1.371 175 D CA 0.493 54.444 54.000 -0.081 0.000 0.823 175 D CB 0.429 41.198 40.800 -0.051 0.000 1.126 175 D HN 0.784 nan 8.370 nan 0.000 0.467 176 G N 0.897 109.635 108.800 -0.103 0.000 2.603 176 G HA2 0.050 4.006 3.960 -0.007 0.000 0.686 176 G HA3 0.050 4.006 3.960 -0.007 0.000 0.686 176 G C -0.875 173.937 174.900 -0.146 0.000 1.286 176 G CA -0.404 44.644 45.100 -0.085 0.000 0.871 176 G HN 0.360 nan 8.290 nan 0.000 0.568 177 E N -1.792 118.306 120.200 -0.170 0.000 2.390 177 E HA 0.815 5.161 4.350 -0.007 0.000 0.277 177 E C -0.415 176.041 176.600 -0.239 0.000 0.939 177 E CA -0.465 55.732 56.400 -0.338 0.000 0.769 177 E CB 2.381 31.743 29.700 -0.564 0.000 1.251 177 E HN 1.455 nan 8.360 nan 0.000 0.450 178 T N -1.381 113.022 114.554 -0.252 0.000 2.868 178 T HA 0.525 4.871 4.350 -0.007 0.000 0.306 178 T C -2.954 171.658 174.700 -0.146 0.000 1.224 178 T CA -2.166 59.842 62.100 -0.152 0.000 1.012 178 T CB 1.312 70.122 68.868 -0.096 0.000 1.221 178 T HN 0.236 nan 8.240 nan 0.000 0.499 179 P HA 0.229 nan 4.420 nan 0.000 0.269 179 P C -0.678 176.593 177.300 -0.049 0.000 1.209 179 P CA -0.077 62.984 63.100 -0.065 0.000 0.776 179 P CB 0.297 31.974 31.700 -0.039 0.000 0.876 180 D N 3.585 123.966 120.400 -0.032 0.000 2.339 180 D HA 0.087 4.722 4.640 -0.007 0.000 0.256 180 D C -1.586 174.709 176.300 -0.008 0.000 1.214 180 D CA -2.030 51.961 54.000 -0.015 0.000 0.877 180 D CB 0.557 41.358 40.800 0.001 0.000 1.111 180 D HN 0.106 nan 8.370 nan 0.000 0.478 181 P HA -0.079 nan 4.420 nan 0.000 0.220 181 P C 0.559 177.860 177.300 0.001 0.000 1.148 181 P CA 0.972 64.070 63.100 -0.003 0.000 0.803 181 P CB 0.324 32.022 31.700 -0.003 0.000 0.782 182 E N -1.470 118.732 120.200 0.003 0.000 2.435 182 E HA -0.015 4.330 4.350 -0.007 0.000 0.195 182 E C 0.096 176.700 176.600 0.007 0.000 1.029 182 E CA 0.409 56.811 56.400 0.005 0.000 0.865 182 E CB 0.075 29.777 29.700 0.004 0.000 0.833 182 E HN 0.124 nan 8.360 nan 0.000 0.510 183 D N -0.917 119.488 120.400 0.009 0.000 2.296 183 D HA 0.079 4.714 4.640 -0.007 0.000 0.224 183 D C -2.444 173.864 176.300 0.015 0.000 1.324 183 D CA -1.548 52.461 54.000 0.014 0.000 0.940 183 D CB 1.218 42.030 40.800 0.021 0.000 1.492 183 D HN -0.265 nan 8.370 nan 0.000 0.531 184 P HA -0.079 nan 4.420 nan 0.000 0.228 184 P C 1.187 178.497 177.300 0.017 0.000 1.151 184 P CA 0.815 63.921 63.100 0.010 0.000 0.770 184 P CB 0.225 31.930 31.700 0.009 0.000 0.786 185 S N -2.087 113.628 115.700 0.026 0.000 2.607 185 S HA 0.093 4.559 4.470 -0.007 0.000 0.224 185 S C 0.838 175.466 174.600 0.046 0.000 0.969 185 S CA -0.077 58.145 58.200 0.036 0.000 0.927 185 S CB -0.376 62.850 63.200 0.042 0.000 0.772 185 S HN 0.058 nan 8.310 nan 0.000 0.533 186 R N 0.125 120.648 120.500 0.038 0.000 2.892 186 R HA 0.646 4.981 4.340 -0.007 0.000 0.265 186 R C -0.981 175.330 176.300 0.017 0.000 1.025 186 R CA -0.848 55.281 56.100 0.048 0.000 0.982 186 R CB 1.402 31.736 30.300 0.056 0.000 1.185 186 R HN 0.097 nan 8.270 nan 0.000 0.484 187 K N 1.165 121.577 120.400 0.019 0.000 2.318 187 K HA 0.505 4.820 4.320 -0.007 0.000 0.249 187 K C -0.778 175.778 176.600 -0.073 0.000 0.942 187 K CA -0.638 55.599 56.287 -0.084 0.000 0.808 187 K CB 2.072 34.462 32.500 -0.183 0.000 1.189 187 K HN 0.369 nan 8.250 nan 0.000 0.428 188 I N 2.944 123.421 120.570 -0.155 0.000 2.339 188 I HA 0.264 4.430 4.170 -0.007 0.000 0.290 188 I C -0.932 175.048 176.117 -0.229 0.000 0.994 188 I CA -0.769 60.481 61.300 -0.083 0.000 1.191 188 I CB 0.645 38.621 38.000 -0.040 0.000 1.343 188 I HN 0.419 nan 8.210 nan 0.000 0.458 189 Y N 5.493 125.778 120.300 -0.025 0.000 2.342 189 Y HA 0.463 5.008 4.550 -0.007 0.000 0.334 189 Y C 0.099 175.795 175.900 -0.340 0.000 1.067 189 Y CA -0.530 57.461 58.100 -0.182 0.000 1.128 189 Y CB 1.506 39.911 38.460 -0.092 0.000 1.200 189 Y HN 0.386 nan 8.280 nan 0.000 0.464 190 K N 3.111 123.245 120.400 -0.444 0.000 2.203 190 K HA 0.687 5.003 4.320 -0.007 0.000 0.251 190 K C -1.711 174.418 176.600 -0.786 0.000 0.944 190 K CA -0.735 55.324 56.287 -0.380 0.000 0.829 190 K CB 1.652 34.067 32.500 -0.142 0.000 1.125 190 K HN 0.421 nan 8.250 nan 0.000 0.430 191 F N 1.408 121.421 119.950 0.106 0.000 2.601 191 F HA 0.525 5.048 4.527 -0.007 0.000 0.309 191 F C -0.615 175.190 175.800 0.009 0.000 1.089 191 F CA -0.905 57.130 58.000 0.059 0.000 0.940 191 F CB 1.501 40.550 39.000 0.081 0.000 1.273 191 F HN 0.295 nan 8.300 nan 0.000 0.450 192 I N 2.270 122.909 120.570 0.116 0.000 2.534 192 I HA 0.483 4.649 4.170 -0.007 0.000 0.288 192 I C -1.584 174.445 176.117 -0.146 0.000 1.077 192 I CA -0.557 60.733 61.300 -0.017 0.000 1.051 192 I CB 1.687 39.700 38.000 0.021 0.000 1.234 192 I HN 0.628 nan 8.210 nan 0.000 0.425 193 Q N 6.921 126.516 119.800 -0.343 0.000 2.413 193 Q HA 0.301 4.637 4.340 -0.007 0.000 0.258 193 Q C -0.128 175.802 176.000 -0.118 0.000 1.037 193 Q CA -0.495 55.128 55.803 -0.300 0.000 0.764 193 Q CB 1.239 29.587 28.738 -0.651 0.000 1.217 193 Q HN 0.715 nan 8.270 nan 0.000 0.490 194 K N 1.542 121.911 120.400 -0.051 0.000 2.426 194 K HA 0.180 4.495 4.320 -0.007 0.000 0.193 194 K C -0.308 176.251 176.600 -0.068 0.000 1.028 194 K CA 0.065 56.328 56.287 -0.041 0.000 1.047 194 K CB 0.528 32.996 32.500 -0.054 0.000 0.821 194 K HN 0.284 nan 8.250 nan 0.000 0.513 195 V N 3.663 123.542 119.914 -0.059 0.000 2.407 195 V HA 0.257 4.372 4.120 -0.007 0.000 0.278 195 V C -2.425 173.693 176.094 0.040 0.000 1.037 195 V CA -2.426 59.810 62.300 -0.107 0.000 0.900 195 V CB 1.177 32.782 31.823 -0.363 0.000 0.983 195 V HN 0.117 nan 8.190 nan 0.000 0.459 196 P HA 0.304 nan 4.420 nan 0.000 0.267 196 P C -0.627 176.761 177.300 0.148 0.000 1.205 196 P CA 0.231 63.381 63.100 0.084 0.000 0.765 196 P CB 0.313 32.041 31.700 0.047 0.000 0.828 197 I N 0.836 121.478 120.570 0.121 0.000 2.828 197 I HA 0.711 4.876 4.170 -0.007 0.000 0.302 197 I C -2.785 173.322 176.117 -0.018 0.000 1.101 197 I CA -3.470 57.876 61.300 0.075 0.000 1.031 197 I CB 2.657 40.702 38.000 0.074 0.000 1.231 197 I HN 0.064 nan 8.210 nan 0.000 0.427 198 P HA 0.063 nan 4.420 nan 0.000 0.274 198 P C 0.837 178.029 177.300 -0.180 0.000 1.231 198 P CA -0.337 62.690 63.100 -0.122 0.000 0.790 198 P CB 1.189 32.816 31.700 -0.122 0.000 0.951 199 C N 1.020 120.288 119.300 -0.054 0.000 2.437 199 C HA -0.114 4.342 4.460 -0.007 0.000 0.283 199 C C 2.577 177.542 174.990 -0.042 0.000 1.424 199 C CA 0.353 59.332 59.018 -0.065 0.000 1.782 199 C CB -2.624 25.094 27.740 -0.036 0.000 1.833 199 C HN 0.639 nan 8.230 nan 0.000 0.532 200 Y N 0.894 121.221 120.300 0.045 0.000 2.569 200 Y HA 0.213 4.759 4.550 -0.006 0.000 0.293 200 Y C 1.782 177.669 175.900 -0.022 0.000 1.144 200 Y CA 0.666 58.800 58.100 0.055 0.000 1.321 200 Y CB -0.870 37.717 38.460 0.211 0.000 0.982 200 Y HN 0.278 nan 8.280 nan 0.000 0.558 201 L N 0.924 121.884 121.223 -0.438 0.000 2.592 201 L HA 0.225 4.561 4.340 -0.007 0.000 0.227 201 L C 0.224 176.956 176.870 -0.229 0.000 1.127 201 L CA -0.147 54.466 54.840 -0.377 0.000 0.884 201 L CB -0.056 41.711 42.059 -0.486 0.000 1.065 201 L HN 0.164 nan 8.230 nan 0.000 0.457 202 I N 1.109 121.551 120.570 -0.213 0.000 2.452 202 I HA 0.222 4.388 4.170 -0.007 0.000 0.287 202 I C 0.416 176.400 176.117 -0.222 0.000 1.079 202 I CA 0.132 61.265 61.300 -0.280 0.000 1.387 202 I CB 0.735 38.492 38.000 -0.405 0.000 1.404 202 I HN 0.029 nan 8.210 nan 0.000 0.522 203 A N 7.142 129.835 122.820 -0.212 0.000 2.515 203 A HA 0.886 5.202 4.320 -0.007 0.000 0.298 203 A C -1.555 175.965 177.584 -0.107 0.000 1.059 203 A CA -0.503 51.431 52.037 -0.171 0.000 0.698 203 A CB 1.912 20.681 19.000 -0.384 0.000 1.289 203 A HN 0.568 nan 8.150 nan 0.000 0.404 204 L N 1.592 122.814 121.223 -0.002 0.000 2.455 204 L HA 0.845 5.180 4.340 -0.007 0.000 0.264 204 L C -1.510 175.375 176.870 0.024 0.000 0.968 204 L CA -0.562 54.238 54.840 -0.066 0.000 0.827 204 L CB 2.046 44.020 42.059 -0.141 0.000 1.317 204 L HN 1.037 nan 8.230 nan 0.000 0.407 205 V N 5.411 125.259 119.914 -0.109 0.000 2.789 205 V HA 0.866 4.982 4.120 -0.007 0.000 0.311 205 V C -1.594 174.315 176.094 -0.309 0.000 1.073 205 V CA -0.332 61.843 62.300 -0.209 0.000 0.921 205 V CB 2.389 34.001 31.823 -0.352 0.000 1.009 205 V HN 0.612 nan 8.190 nan 0.000 0.426 206 V N 5.772 125.478 119.914 -0.346 0.000 2.623 206 V HA 1.030 5.145 4.120 -0.007 0.000 0.304 206 V C 0.368 176.214 176.094 -0.414 0.000 1.054 206 V CA 0.447 62.590 62.300 -0.263 0.000 0.882 206 V CB 1.130 32.944 31.823 -0.014 0.000 1.002 206 V HN 1.372 nan 8.190 nan 0.000 0.424 207 G N 2.628 111.189 108.800 -0.399 0.000 2.430 207 G HA2 0.602 4.557 3.960 -0.007 0.000 0.300 207 G HA3 0.602 4.557 3.960 -0.007 0.000 0.300 207 G C -0.929 173.869 174.900 -0.169 0.000 1.330 207 G CA -0.091 44.777 45.100 -0.387 0.000 0.813 207 G HN 1.082 nan 8.290 nan 0.000 0.487 208 A N 0.473 123.278 122.820 -0.024 0.000 2.990 208 A HA 0.617 4.933 4.320 -0.007 0.000 0.282 208 A C 0.171 177.809 177.584 0.090 0.000 1.688 208 A CA 0.027 52.067 52.037 0.005 0.000 1.391 208 A CB -1.049 18.002 19.000 0.085 0.000 1.112 208 A HN 0.522 nan 8.150 nan 0.000 0.588 209 L N 1.312 122.583 121.223 0.080 0.000 2.322 209 L HA 0.509 4.844 4.340 -0.007 0.000 0.279 209 L C 0.333 177.361 176.870 0.263 0.000 1.036 209 L CA -0.341 54.614 54.840 0.192 0.000 0.807 209 L CB 1.542 43.710 42.059 0.181 0.000 1.226 209 L HN 0.579 nan 8.230 nan 0.000 0.433 210 E N 0.970 121.312 120.200 0.237 0.000 2.320 210 E HA 0.596 4.942 4.350 -0.007 0.000 0.264 210 E C -1.183 175.358 176.600 -0.098 0.000 0.923 210 E CA -0.681 55.775 56.400 0.094 0.000 0.796 210 E CB 2.542 32.267 29.700 0.043 0.000 1.262 210 E HN 0.630 nan 8.360 nan 0.000 0.428 211 S N 1.062 116.516 115.700 -0.410 0.000 2.570 211 S HA 0.722 5.188 4.470 -0.007 0.000 0.286 211 S C -0.709 173.642 174.600 -0.415 0.000 1.099 211 S CA -0.997 56.736 58.200 -0.777 0.000 0.913 211 S CB 2.399 64.554 63.200 -1.741 0.000 1.085 211 S HN 0.563 nan 8.310 nan 0.000 0.480 212 R N 0.900 121.194 120.500 -0.343 0.000 2.621 212 R HA 0.390 4.725 4.340 -0.007 0.000 0.284 212 R C -1.167 175.046 176.300 -0.146 0.000 0.998 212 R CA -0.457 55.535 56.100 -0.180 0.000 0.895 212 R CB 1.787 32.034 30.300 -0.088 0.000 1.195 212 R HN 0.870 nan 8.270 nan 0.000 0.450 213 Q N 4.116 123.859 119.800 -0.094 0.000 2.313 213 Q HA 0.200 4.536 4.340 -0.007 0.000 0.266 213 Q C 0.436 176.435 176.000 -0.003 0.000 0.989 213 Q CA 0.111 55.888 55.803 -0.044 0.000 0.890 213 Q CB 0.798 29.522 28.738 -0.023 0.000 1.200 213 Q HN 0.770 nan 8.270 nan 0.000 0.396 214 I N 0.135 120.720 120.570 0.025 0.000 4.338 214 I HA 0.599 4.764 4.170 -0.007 0.000 0.329 214 I C 0.387 176.538 176.117 0.058 0.000 1.378 214 I CA -0.272 61.058 61.300 0.050 0.000 1.170 214 I CB 1.052 39.099 38.000 0.079 0.000 1.206 214 I HN 0.531 nan 8.210 nan 0.000 0.432 215 G N 1.347 110.181 108.800 0.057 0.000 2.548 215 G HA2 0.391 4.347 3.960 -0.007 0.000 0.301 215 G HA3 0.391 4.347 3.960 -0.007 0.000 0.301 215 G C -2.715 172.219 174.900 0.057 0.000 1.349 215 G CA -0.364 44.770 45.100 0.057 0.000 0.792 215 G HN -0.241 nan 8.290 nan 0.000 0.481 216 P HA -0.011 nan 4.420 nan 0.000 0.223 216 P C 0.841 178.186 177.300 0.074 0.000 1.151 216 P CA 0.866 64.001 63.100 0.057 0.000 0.787 216 P CB 0.204 31.935 31.700 0.051 0.000 0.788 217 R N -2.105 118.447 120.500 0.087 0.000 2.616 217 R HA 0.370 4.705 4.340 -0.007 0.000 0.427 217 R C -0.716 175.671 176.300 0.146 0.000 1.030 217 R CA -0.314 55.857 56.100 0.119 0.000 1.133 217 R CB -0.184 30.191 30.300 0.124 0.000 1.444 217 R HN -0.202 nan 8.270 nan 0.000 0.578 218 T N 2.024 116.653 114.554 0.124 0.000 2.937 218 T HA 0.427 4.772 4.350 -0.007 0.000 0.297 218 T C -0.689 174.061 174.700 0.083 0.000 0.991 218 T CA -0.532 61.651 62.100 0.137 0.000 0.990 218 T CB 1.903 70.876 68.868 0.175 0.000 0.991 218 T HN 0.098 nan 8.240 nan 0.000 0.440 219 L N 2.628 123.894 121.223 0.071 0.000 2.325 219 L HA 0.729 5.065 4.340 -0.007 0.000 0.278 219 L C 0.063 176.912 176.870 -0.034 0.000 1.023 219 L CA -1.274 53.530 54.840 -0.060 0.000 0.811 219 L CB 1.742 43.675 42.059 -0.210 0.000 1.249 219 L HN 0.335 nan 8.230 nan 0.000 0.431 220 V N 2.314 122.178 119.914 -0.083 0.000 2.481 220 V HA 0.402 4.518 4.120 -0.007 0.000 0.286 220 V C -1.273 174.743 176.094 -0.131 0.000 1.042 220 V CA -0.246 62.061 62.300 0.012 0.000 0.928 220 V CB 1.357 33.255 31.823 0.125 0.000 0.986 220 V HN 0.624 nan 8.190 nan 0.000 0.462 221 W N 4.871 126.180 121.300 0.014 0.000 2.632 221 W HA 0.782 5.438 4.660 -0.007 0.000 0.328 221 W C 0.068 176.585 176.519 -0.003 0.000 1.044 221 W CA -0.020 57.323 57.345 -0.003 0.000 1.225 221 W CB 2.111 31.545 29.460 -0.043 0.000 1.396 221 W HN 0.821 nan 8.180 nan 0.000 0.499 222 S N -0.206 115.644 115.700 0.250 0.000 2.655 222 S HA 0.392 4.858 4.470 -0.007 0.000 0.266 222 S C -0.996 173.708 174.600 0.173 0.000 1.149 222 S CA -1.315 56.989 58.200 0.174 0.000 0.818 222 S CB 1.207 64.479 63.200 0.121 0.000 1.130 222 S HN 0.480 nan 8.310 nan 0.000 0.476 223 E N 0.900 121.192 120.200 0.154 0.000 2.404 223 E HA 0.139 4.485 4.350 -0.007 0.000 0.261 223 E C 0.816 177.473 176.600 0.096 0.000 1.074 223 E CA -0.380 56.103 56.400 0.138 0.000 0.917 223 E CB 0.554 30.331 29.700 0.127 0.000 0.965 223 E HN 0.636 nan 8.360 nan 0.000 0.433 224 K N 1.965 122.417 120.400 0.086 0.000 2.127 224 K HA -0.281 4.035 4.320 -0.007 0.000 0.208 224 K C 1.296 177.923 176.600 0.045 0.000 1.047 224 K CA 1.864 58.187 56.287 0.060 0.000 0.927 224 K CB 0.071 32.605 32.500 0.057 0.000 0.716 224 K HN 0.369 nan 8.250 nan 0.000 0.450 225 E N 0.184 120.412 120.200 0.047 0.000 2.204 225 E HA -0.178 4.167 4.350 -0.007 0.000 0.195 225 E C 1.540 178.157 176.600 0.028 0.000 0.990 225 E CA 1.163 57.583 56.400 0.033 0.000 0.821 225 E CB 0.093 29.811 29.700 0.031 0.000 0.750 225 E HN 0.306 nan 8.360 nan 0.000 0.477 226 Q N -1.109 118.714 119.800 0.039 0.000 2.247 226 Q HA 0.145 4.481 4.340 -0.007 0.000 0.211 226 Q C 1.620 177.646 176.000 0.044 0.000 0.861 226 Q CA -0.014 55.813 55.803 0.039 0.000 0.949 226 Q CB 0.705 29.473 28.738 0.050 0.000 1.115 226 Q HN 0.087 nan 8.270 nan 0.000 0.507 227 V N 0.667 120.605 119.914 0.040 0.000 2.261 227 V HA -0.282 3.834 4.120 -0.007 0.000 0.246 227 V C 2.172 178.283 176.094 0.027 0.000 1.047 227 V CA 2.226 64.546 62.300 0.034 0.000 1.015 227 V CB -0.315 31.517 31.823 0.013 0.000 0.642 227 V HN 0.468 nan 8.190 nan 0.000 0.446 228 E N 0.148 120.358 120.200 0.017 0.000 2.051 228 E HA -0.294 4.052 4.350 -0.007 0.000 0.192 228 E C 2.350 178.963 176.600 0.021 0.000 0.991 228 E CA 1.692 58.101 56.400 0.015 0.000 0.799 228 E CB -0.088 29.611 29.700 -0.001 0.000 0.748 228 E HN 0.530 nan 8.360 nan 0.000 0.449 229 K N -0.076 120.327 120.400 0.004 0.000 2.097 229 K HA -0.087 4.229 4.320 -0.007 0.000 0.205 229 K C 2.208 178.784 176.600 -0.041 0.000 1.050 229 K CA 1.433 57.715 56.287 -0.010 0.000 0.938 229 K CB 0.050 32.536 32.500 -0.023 0.000 0.718 229 K HN -0.017 nan 8.250 nan 0.000 0.442 230 S N 0.490 116.173 115.700 -0.029 0.000 2.368 230 S HA -0.092 4.373 4.470 -0.007 0.000 0.224 230 S C 1.994 176.580 174.600 -0.022 0.000 1.029 230 S CA 1.006 59.168 58.200 -0.064 0.000 0.988 230 S CB -0.162 63.136 63.200 0.165 0.000 0.838 230 S HN 0.494 nan 8.310 nan 0.000 0.462 231 A N 0.538 123.391 122.820 0.056 0.000 1.940 231 A HA -0.158 4.158 4.320 -0.007 0.000 0.219 231 A C 1.971 179.593 177.584 0.064 0.000 1.176 231 A CA 1.669 53.754 52.037 0.080 0.000 0.631 231 A CB -0.876 18.164 19.000 0.065 0.000 0.814 231 A HN 0.601 nan 8.150 nan 0.000 0.446 232 Y N 0.178 120.436 120.300 -0.070 0.000 2.184 232 Y HA -0.090 4.456 4.550 -0.007 0.000 0.290 232 Y C 2.324 178.146 175.900 -0.129 0.000 1.129 232 Y CA 2.072 60.129 58.100 -0.072 0.000 1.144 232 Y CB -0.251 38.166 38.460 -0.071 0.000 0.995 232 Y HN 0.382 nan 8.280 nan 0.000 0.513 233 E N -0.192 119.864 120.200 -0.240 0.000 2.118 233 E HA -0.167 4.179 4.350 -0.007 0.000 0.195 233 E C 0.702 177.019 176.600 -0.472 0.000 0.992 233 E CA 1.532 57.628 56.400 -0.507 0.000 0.804 233 E CB -0.334 28.792 29.700 -0.958 0.000 0.741 233 E HN 0.451 nan 8.360 nan 0.000 0.458 234 F N -0.351 119.605 119.950 0.011 0.000 2.708 234 F HA 0.253 4.775 4.527 -0.007 0.000 0.300 234 F C 1.677 177.487 175.800 0.016 0.000 1.118 234 F CA 0.124 58.149 58.000 0.041 0.000 1.307 234 F CB -0.221 38.830 39.000 0.085 0.000 0.986 234 F HN -0.019 nan 8.300 nan 0.000 0.522 235 S N -0.811 114.912 115.700 0.039 0.000 2.474 235 S HA -0.165 4.301 4.470 -0.007 0.000 0.235 235 S C 1.377 175.999 174.600 0.037 0.000 0.997 235 S CA 0.978 59.185 58.200 0.011 0.000 0.949 235 S CB -0.434 62.703 63.200 -0.104 0.000 0.766 235 S HN 0.525 nan 8.310 nan 0.000 0.517 236 E N 0.917 121.154 120.200 0.062 0.000 2.511 236 E HA 0.009 4.355 4.350 -0.007 0.000 0.196 236 E C 1.493 178.144 176.600 0.085 0.000 1.066 236 E CA 0.693 57.135 56.400 0.071 0.000 0.871 236 E CB -0.324 29.438 29.700 0.105 0.000 0.863 236 E HN 0.555 nan 8.360 nan 0.000 0.520 237 T N 1.245 115.872 114.554 0.123 0.000 2.635 237 T HA -0.253 4.092 4.350 -0.007 0.000 0.267 237 T C 1.815 176.541 174.700 0.042 0.000 1.040 237 T CA 1.819 63.988 62.100 0.115 0.000 1.156 237 T CB -0.171 68.815 68.868 0.197 0.000 0.863 237 T HN 0.187 nan 8.240 nan 0.000 0.430 238 E N 1.466 121.694 120.200 0.047 0.000 2.110 238 E HA -0.126 4.220 4.350 -0.007 0.000 0.193 238 E C 2.350 178.948 176.600 -0.004 0.000 0.988 238 E CA 1.715 58.124 56.400 0.015 0.000 0.804 238 E CB -0.449 29.269 29.700 0.029 0.000 0.745 238 E HN 0.564 nan 8.360 nan 0.000 0.458 239 S N -0.321 115.380 115.700 0.001 0.000 2.382 239 S HA -0.200 4.266 4.470 -0.007 0.000 0.228 239 S C 2.118 176.703 174.600 -0.025 0.000 1.027 239 S CA 1.486 59.676 58.200 -0.016 0.000 0.991 239 S CB -0.414 62.770 63.200 -0.026 0.000 0.823 239 S HN 0.316 nan 8.310 nan 0.000 0.469 240 M N 0.745 120.336 119.600 -0.015 0.000 2.175 240 M HA 0.090 4.565 4.480 -0.007 0.000 0.264 240 M C 2.248 178.525 176.300 -0.037 0.000 1.063 240 M CA 1.196 56.486 55.300 -0.016 0.000 1.119 240 M CB -0.613 31.996 32.600 0.015 0.000 1.377 240 M HN 0.298 nan 8.290 nan 0.000 0.415 241 L N 0.071 121.253 121.223 -0.069 0.000 2.046 241 L HA -0.224 4.111 4.340 -0.007 0.000 0.208 241 L C 2.502 179.368 176.870 -0.007 0.000 1.077 241 L CA 1.368 56.161 54.840 -0.079 0.000 0.747 241 L CB -0.526 41.421 42.059 -0.187 0.000 0.896 241 L HN 0.267 nan 8.230 nan 0.000 0.432 242 K N 0.081 120.472 120.400 -0.016 0.000 2.057 242 K HA -0.145 4.171 4.320 -0.007 0.000 0.207 242 K C 2.060 178.646 176.600 -0.023 0.000 1.049 242 K CA 1.346 57.632 56.287 -0.002 0.000 0.931 242 K CB -0.190 32.308 32.500 -0.004 0.000 0.714 242 K HN 0.268 nan 8.250 nan 0.000 0.440 243 I N 0.941 121.486 120.570 -0.041 0.000 2.252 243 I HA -0.252 3.914 4.170 -0.007 0.000 0.245 243 I C 2.518 178.565 176.117 -0.116 0.000 1.102 243 I CA 1.036 62.299 61.300 -0.061 0.000 1.385 243 I CB -0.382 37.589 38.000 -0.048 0.000 1.064 243 I HN 0.118 nan 8.210 nan 0.000 0.414 244 A N 0.485 123.222 122.820 -0.138 0.000 1.940 244 A HA -0.237 4.078 4.320 -0.007 0.000 0.219 244 A C 2.213 179.429 177.584 -0.614 0.000 1.176 244 A CA 1.760 53.589 52.037 -0.347 0.000 0.631 244 A CB -0.604 18.268 19.000 -0.212 0.000 0.814 244 A HN 0.456 nan 8.150 nan 0.000 0.446 245 E N -0.730 119.330 120.200 -0.233 0.000 2.110 245 E HA -0.219 4.126 4.350 -0.007 0.000 0.193 245 E C 1.687 178.211 176.600 -0.126 0.000 0.988 245 E CA 1.139 57.502 56.400 -0.061 0.000 0.804 245 E CB -0.174 29.619 29.700 0.155 0.000 0.745 245 E HN 0.693 nan 8.360 nan 0.000 0.458 246 D N 0.487 120.817 120.400 -0.118 0.000 2.144 246 D HA -0.125 4.511 4.640 -0.007 0.000 0.199 246 D C 1.822 178.036 176.300 -0.143 0.000 0.984 246 D CA 0.934 54.877 54.000 -0.095 0.000 0.834 246 D CB 0.082 40.842 40.800 -0.067 0.000 0.955 246 D HN 0.093 nan 8.370 nan 0.000 0.465 247 L N -1.147 119.941 121.223 -0.224 0.000 2.162 247 L HA 0.221 4.557 4.340 -0.007 0.000 0.205 247 L C 2.378 179.062 176.870 -0.310 0.000 1.086 247 L CA 1.082 55.785 54.840 -0.228 0.000 0.778 247 L CB -0.196 41.739 42.059 -0.206 0.000 0.928 247 L HN 0.124 nan 8.230 nan 0.000 0.446 248 G N -1.062 107.384 108.800 -0.589 0.000 2.833 248 G HA2 0.450 4.405 3.960 -0.007 0.000 0.210 248 G HA3 0.450 4.405 3.960 -0.007 0.000 0.210 248 G C 0.708 175.376 174.900 -0.386 0.000 1.139 248 G CA 0.534 45.168 45.100 -0.776 0.000 0.771 248 G HN 0.505 nan 8.290 nan 0.000 0.535 249 G N -0.352 108.339 108.800 -0.182 0.000 2.566 249 G HA2 0.009 3.964 3.960 -0.007 0.000 0.599 249 G HA3 0.009 3.964 3.960 -0.007 0.000 0.599 249 G C -3.021 172.100 174.900 0.368 0.000 1.292 249 G CA -0.740 44.417 45.100 0.096 0.000 0.922 249 G HN 0.168 nan 8.290 nan 0.000 0.514 250 P HA 0.204 nan 4.420 nan 0.000 0.263 250 P C -0.487 177.077 177.300 0.440 0.000 1.175 250 P CA 0.287 63.574 63.100 0.313 0.000 0.761 250 P CB 0.153 31.941 31.700 0.147 0.000 0.794 251 Y N 4.307 124.794 120.300 0.311 0.000 2.480 251 Y HA 0.193 4.738 4.550 -0.007 0.000 0.341 251 Y C 1.204 177.083 175.900 -0.035 0.000 1.031 251 Y CA -0.067 58.097 58.100 0.107 0.000 1.295 251 Y CB 0.396 38.977 38.460 0.202 0.000 1.162 251 Y HN 0.201 nan 8.280 nan 0.000 0.523 252 V N 2.910 122.400 119.914 -0.707 0.000 3.647 252 V HA 0.060 4.176 4.120 -0.007 0.000 0.279 252 V C 0.492 176.121 176.094 -0.777 0.000 1.314 252 V CA 0.159 62.047 62.300 -0.686 0.000 1.125 252 V CB -0.757 30.634 31.823 -0.720 0.000 0.907 252 V HN 0.837 nan 8.190 nan 0.000 0.434 253 W N 1.164 122.015 121.300 -0.749 0.000 3.278 253 W HA 0.668 5.323 4.660 -0.007 0.000 0.308 253 W C 1.813 178.275 176.519 -0.094 0.000 1.253 253 W CA 0.577 57.656 57.345 -0.445 0.000 1.759 253 W CB 0.231 29.355 29.460 -0.560 0.000 1.093 253 W HN 0.502 nan 8.180 nan 0.000 0.648 254 G N 1.316 110.226 108.800 0.184 0.000 4.163 254 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.300 254 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.300 254 G C 0.423 175.585 174.900 0.436 0.000 1.488 254 G CA 0.434 45.693 45.100 0.265 0.000 1.052 254 G HN 0.363 nan 8.290 nan 0.000 0.687 255 Q N -0.347 119.685 119.800 0.388 0.000 2.221 255 Q HA 0.691 5.026 4.340 -0.007 0.000 0.242 255 Q C -0.909 175.376 176.000 0.476 0.000 0.940 255 Q CA -0.868 55.150 55.803 0.359 0.000 0.896 255 Q CB 1.797 30.684 28.738 0.248 0.000 1.226 255 Q HN 0.841 nan 8.270 nan 0.000 0.463 256 Y N 1.452 121.869 120.300 0.194 0.000 2.749 256 Y HA 0.324 4.870 4.550 -0.008 0.000 0.343 256 Y C -1.561 174.413 175.900 0.124 0.000 1.015 256 Y CA -0.889 57.291 58.100 0.133 0.000 1.270 256 Y CB 0.752 39.165 38.460 -0.079 0.000 1.097 256 Y HN 0.726 nan 8.280 nan 0.000 0.571 257 D N 3.843 124.145 120.400 -0.163 0.000 2.340 257 D HA 0.496 5.131 4.640 -0.007 0.000 0.251 257 D C -0.785 175.371 176.300 -0.238 0.000 1.080 257 D CA -0.040 53.937 54.000 -0.039 0.000 0.971 257 D CB 1.760 42.694 40.800 0.224 0.000 1.137 257 D HN 0.512 nan 8.370 nan 0.000 0.475 258 L N 1.137 122.345 121.223 -0.024 0.000 2.365 258 L HA 0.482 4.817 4.340 -0.007 0.000 0.273 258 L C -1.041 175.876 176.870 0.079 0.000 1.000 258 L CA -1.077 53.723 54.840 -0.067 0.000 0.819 258 L CB 1.848 43.851 42.059 -0.094 0.000 1.284 258 L HN 0.105 nan 8.230 nan 0.000 0.418 259 L N 3.874 125.081 121.223 -0.027 0.000 2.349 259 L HA 0.547 4.882 4.340 -0.007 0.000 0.278 259 L C -0.874 175.891 176.870 -0.175 0.000 0.996 259 L CA -0.321 54.469 54.840 -0.084 0.000 0.825 259 L CB 1.845 43.696 42.059 -0.347 0.000 1.243 259 L HN 0.255 nan 8.230 nan 0.000 0.412 260 V N 6.383 126.262 119.914 -0.058 0.000 2.353 260 V HA 0.293 4.409 4.120 -0.007 0.000 0.264 260 V C 0.565 176.565 176.094 -0.156 0.000 1.049 260 V CA -0.624 61.640 62.300 -0.061 0.000 0.896 260 V CB 0.725 32.621 31.823 0.122 0.000 1.025 260 V HN 0.578 nan 8.190 nan 0.000 0.475 261 L N 6.681 127.700 121.223 -0.339 0.000 2.479 261 L HA 0.434 4.770 4.340 -0.007 0.000 0.248 261 L C -1.867 174.818 176.870 -0.308 0.000 1.205 261 L CA -1.439 53.137 54.840 -0.440 0.000 0.817 261 L CB 0.400 41.958 42.059 -0.836 0.000 1.162 261 L HN 0.378 nan 8.230 nan 0.000 0.486 262 P HA 0.160 nan 4.420 nan 0.000 0.273 262 P C -2.083 175.156 177.300 -0.102 0.000 1.250 262 P CA -1.018 61.927 63.100 -0.259 0.000 0.793 262 P CB -0.144 31.348 31.700 -0.347 0.000 1.011 263 P HA -0.108 nan 4.420 nan 0.000 0.226 263 P C 1.011 178.349 177.300 0.064 0.000 1.153 263 P CA 1.326 64.445 63.100 0.031 0.000 0.777 263 P CB -0.334 31.389 31.700 0.038 0.000 0.794 264 S N -2.022 113.739 115.700 0.102 0.000 2.603 264 S HA 0.002 4.468 4.470 -0.007 0.000 0.220 264 S C 0.503 175.203 174.600 0.167 0.000 0.967 264 S CA -0.501 57.793 58.200 0.156 0.000 0.920 264 S CB -1.325 62.019 63.200 0.239 0.000 0.773 264 S HN -0.041 nan 8.310 nan 0.000 0.529 265 F N 4.808 124.691 119.950 -0.112 0.000 2.612 265 F HA 0.230 4.753 4.527 -0.006 0.000 0.389 265 F C -1.617 174.054 175.800 -0.214 0.000 1.055 265 F CA -2.165 55.676 58.000 -0.265 0.000 1.232 265 F CB 0.794 39.538 39.000 -0.427 0.000 1.044 265 F HN 0.041 nan 8.300 nan 0.000 0.560 266 P HA -0.035 nan 4.420 nan 0.000 0.241 266 P C -1.071 175.504 177.300 -1.210 0.000 1.191 266 P CA 1.156 63.634 63.100 -1.036 0.000 0.771 266 P CB 0.074 30.980 31.700 -1.323 0.000 0.929 267 Y N -2.140 117.725 120.300 -0.725 0.000 2.634 267 Y HA 0.555 5.100 4.550 -0.008 0.000 0.340 267 Y C 2.017 177.860 175.900 -0.095 0.000 1.058 267 Y CA -0.731 57.140 58.100 -0.383 0.000 1.081 267 Y CB 0.186 38.433 38.460 -0.355 0.000 1.295 267 Y HN -0.346 nan 8.280 nan 0.000 0.487 268 G N -0.139 108.729 108.800 0.113 0.000 2.418 268 G HA2 0.317 4.273 3.960 -0.007 0.000 0.217 268 G HA3 0.317 4.273 3.960 -0.007 0.000 0.217 268 G C 0.363 175.414 174.900 0.252 0.000 1.158 268 G CA 0.923 46.088 45.100 0.107 0.000 0.771 268 G HN 0.971 nan 8.290 nan 0.000 0.545 269 G N -1.674 107.320 108.800 0.324 0.000 2.646 269 G HA2 0.520 4.475 3.960 -0.007 0.000 0.291 269 G HA3 0.520 4.475 3.960 -0.007 0.000 0.291 269 G C -1.758 173.362 174.900 0.367 0.000 1.445 269 G CA -0.658 44.653 45.100 0.353 0.000 0.814 269 G HN 0.327 nan 8.290 nan 0.000 0.495 270 M N 1.432 121.221 119.600 0.314 0.000 2.267 270 M HA 0.393 4.869 4.480 -0.007 0.000 0.289 270 M C 0.131 176.457 176.300 0.042 0.000 1.043 270 M CA -0.858 54.541 55.300 0.166 0.000 0.928 270 M CB 1.938 34.637 32.600 0.166 0.000 1.613 270 M HN 0.536 nan 8.290 nan 0.000 0.450 271 E N 2.579 122.794 120.200 0.026 0.000 2.705 271 E HA 0.050 4.395 4.350 -0.007 0.000 0.272 271 E C -1.092 175.407 176.600 -0.168 0.000 1.528 271 E CA 0.038 56.440 56.400 0.004 0.000 1.750 271 E CB -1.147 28.572 29.700 0.031 0.000 1.439 271 E HN 0.820 nan 8.360 nan 0.000 0.449 272 N N 3.421 121.961 118.700 -0.267 0.000 2.411 272 N HA 0.039 4.775 4.740 -0.007 0.000 0.261 272 N C -2.364 172.948 175.510 -0.331 0.000 1.248 272 N CA -0.917 51.913 53.050 -0.367 0.000 0.885 272 N CB 0.442 38.573 38.487 -0.592 0.000 1.062 272 N HN 0.213 nan 8.380 nan 0.000 0.471 273 P HA -0.033 nan 4.420 nan 0.000 0.267 273 P C 0.123 177.281 177.300 -0.235 0.000 1.205 273 P CA -0.044 62.726 63.100 -0.549 0.000 0.765 273 P CB 0.521 31.774 31.700 -0.743 0.000 0.828 274 C N 0.979 120.205 119.300 -0.123 0.000 5.688 274 C HA -0.197 4.258 4.460 -0.007 0.000 0.291 274 C C 0.422 175.383 174.990 -0.049 0.000 2.111 274 C CA 0.567 59.606 59.018 0.035 0.000 1.870 274 C CB -2.416 25.372 27.740 0.081 0.000 2.828 274 C HN 0.649 nan 8.230 nan 0.000 0.449 275 L N 1.133 122.276 121.223 -0.133 0.000 2.487 275 L HA 0.462 4.797 4.340 -0.007 0.000 0.261 275 L C 0.021 176.844 176.870 -0.078 0.000 1.223 275 L CA 0.407 55.187 54.840 -0.101 0.000 0.883 275 L CB 0.625 42.681 42.059 -0.004 0.000 1.065 275 L HN 0.185 nan 8.230 nan 0.000 0.488 276 T N 3.701 118.125 114.554 -0.217 0.000 2.928 276 T HA 0.312 4.658 4.350 -0.007 0.000 0.305 276 T C -0.249 174.530 174.700 0.133 0.000 1.035 276 T CA 0.671 62.725 62.100 -0.077 0.000 1.145 276 T CB -0.041 68.773 68.868 -0.090 0.000 0.963 276 T HN 0.156 nan 8.240 nan 0.000 0.545 277 F N 3.429 123.263 119.950 -0.194 0.000 2.408 277 F HA 0.554 5.076 4.527 -0.007 0.000 0.344 277 F C 0.483 176.081 175.800 -0.336 0.000 1.112 277 F CA -1.575 56.210 58.000 -0.358 0.000 1.096 277 F CB 0.956 39.654 39.000 -0.503 0.000 1.129 277 F HN 0.274 nan 8.300 nan 0.000 0.486 278 V N -0.531 119.232 119.914 -0.252 0.000 2.962 278 V HA 0.642 4.757 4.120 -0.007 0.000 0.313 278 V C -0.207 175.797 176.094 -0.149 0.000 1.099 278 V CA -0.908 61.312 62.300 -0.134 0.000 0.971 278 V CB 1.374 33.117 31.823 -0.134 0.000 1.028 278 V HN 0.717 nan 8.190 nan 0.000 0.430 279 T N 3.213 117.822 114.554 0.092 0.000 2.919 279 T HA 0.354 4.699 4.350 -0.007 0.000 0.302 279 T C -1.155 173.616 174.700 0.119 0.000 1.031 279 T CA -0.684 61.498 62.100 0.136 0.000 1.127 279 T CB 1.107 70.080 68.868 0.175 0.000 0.952 279 T HN 0.851 nan 8.240 nan 0.000 0.540 280 P HA 0.006 nan 4.420 nan 0.000 0.237 280 P C 1.268 178.649 177.300 0.134 0.000 1.178 280 P CA 0.640 63.808 63.100 0.113 0.000 0.766 280 P CB -0.357 31.377 31.700 0.056 0.000 0.876 281 T N -3.059 111.588 114.554 0.154 0.000 3.098 281 T HA -0.010 4.335 4.350 -0.007 0.000 0.266 281 T C 1.705 176.527 174.700 0.204 0.000 1.145 281 T CA 0.439 62.652 62.100 0.190 0.000 1.092 281 T CB -1.085 67.964 68.868 0.302 0.000 0.908 281 T HN 0.078 nan 8.240 nan 0.000 0.526 282 L N -0.008 121.350 121.223 0.225 0.000 2.478 282 L HA 0.262 4.598 4.340 -0.007 0.000 0.223 282 L C 1.078 178.056 176.870 0.180 0.000 1.140 282 L CA 0.384 55.382 54.840 0.264 0.000 0.842 282 L CB -0.438 41.884 42.059 0.438 0.000 0.953 282 L HN 0.313 nan 8.230 nan 0.000 0.452 283 L N 0.869 122.164 121.223 0.119 0.000 2.437 283 L HA 0.115 4.450 4.340 -0.007 0.000 0.243 283 L C 1.610 178.490 176.870 0.017 0.000 1.346 283 L CA -0.421 54.428 54.840 0.014 0.000 1.233 283 L CB 0.056 42.122 42.059 0.011 0.000 1.436 283 L HN 0.094 nan 8.230 nan 0.000 0.416 284 A N 0.844 123.678 122.820 0.023 0.000 2.119 284 A HA 0.257 4.573 4.320 -0.007 0.000 0.216 284 A C 1.908 179.499 177.584 0.012 0.000 1.152 284 A CA 0.901 52.951 52.037 0.020 0.000 0.708 284 A CB -0.095 18.919 19.000 0.024 0.000 0.805 284 A HN 0.779 nan 8.150 nan 0.000 0.460 285 G N -0.055 108.757 108.800 0.020 0.000 2.217 285 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.246 285 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.246 285 G C 0.307 175.281 174.900 0.123 0.000 0.990 285 G CA 0.971 46.095 45.100 0.040 0.000 0.627 285 G HN 0.947 nan 8.290 nan 0.000 0.522 286 D N -0.415 120.046 120.400 0.103 0.000 2.556 286 D HA 0.221 4.857 4.640 -0.007 0.000 0.237 286 D C 1.014 177.352 176.300 0.063 0.000 1.296 286 D CA 0.435 54.505 54.000 0.116 0.000 0.807 286 D CB -0.444 40.379 40.800 0.038 0.000 1.084 286 D HN 0.514 nan 8.370 nan 0.000 0.510 287 K N -0.136 120.285 120.400 0.034 0.000 3.407 287 K HA -0.228 4.088 4.320 -0.007 0.000 0.312 287 K C 1.130 177.774 176.600 0.075 0.000 1.302 287 K CA 1.074 57.373 56.287 0.019 0.000 0.931 287 K CB -2.430 30.054 32.500 -0.028 0.000 1.257 287 K HN 0.333 nan 8.250 nan 0.000 0.454 288 S N 0.330 116.055 115.700 0.041 0.000 2.481 288 S HA -0.021 4.444 4.470 -0.007 0.000 0.231 288 S C 1.293 175.975 174.600 0.136 0.000 0.996 288 S CA 0.575 58.789 58.200 0.023 0.000 0.942 288 S CB -0.057 63.044 63.200 -0.166 0.000 0.768 288 S HN 0.419 nan 8.310 nan 0.000 0.520 289 L N 2.367 123.685 121.223 0.158 0.000 2.872 289 L HA 0.295 4.631 4.340 -0.007 0.000 0.245 289 L C 1.918 178.946 176.870 0.263 0.000 1.211 289 L CA 0.212 55.177 54.840 0.210 0.000 1.013 289 L CB -0.152 42.023 42.059 0.192 0.000 1.326 289 L HN 0.407 nan 8.230 nan 0.000 0.525 290 S N -0.506 115.362 115.700 0.281 0.000 2.507 290 S HA -0.156 4.309 4.470 -0.007 0.000 0.235 290 S C 1.738 176.511 174.600 0.288 0.000 0.988 290 S CA 0.847 59.235 58.200 0.313 0.000 0.944 290 S CB -0.482 62.905 63.200 0.311 0.000 0.762 290 S HN 0.678 nan 8.310 nan 0.000 0.526 291 N N 2.036 120.903 118.700 0.279 0.000 2.289 291 N HA -0.107 4.629 4.740 -0.007 0.000 0.184 291 N C 1.494 177.137 175.510 0.221 0.000 1.016 291 N CA 1.341 54.538 53.050 0.244 0.000 0.872 291 N CB -0.745 37.864 38.487 0.203 0.000 0.973 291 N HN 0.427 nan 8.380 nan 0.000 0.433 292 V N 1.552 121.589 119.914 0.205 0.000 2.427 292 V HA -0.159 3.957 4.120 -0.007 0.000 0.248 292 V C 2.556 178.784 176.094 0.224 0.000 1.051 292 V CA 0.937 63.349 62.300 0.186 0.000 1.048 292 V CB -0.385 31.526 31.823 0.147 0.000 0.666 292 V HN 0.211 nan 8.190 nan 0.000 0.456 293 I N 0.816 121.505 120.570 0.198 0.000 2.252 293 I HA -0.177 3.989 4.170 -0.007 0.000 0.245 293 I C 2.741 178.978 176.117 0.199 0.000 1.102 293 I CA 1.842 63.248 61.300 0.177 0.000 1.385 293 I CB -1.770 36.323 38.000 0.154 0.000 1.064 293 I HN 0.299 nan 8.210 nan 0.000 0.414 294 A N 0.160 123.100 122.820 0.201 0.000 1.908 294 A HA -0.296 4.020 4.320 -0.007 0.000 0.218 294 A C 2.320 180.016 177.584 0.187 0.000 1.181 294 A CA 2.205 54.344 52.037 0.171 0.000 0.627 294 A CB -1.152 17.955 19.000 0.178 0.000 0.818 294 A HN 0.569 nan 8.150 nan 0.000 0.445 295 H N -0.389 118.761 119.070 0.132 0.000 2.326 295 H HA -0.088 4.464 4.556 -0.008 0.000 0.301 295 H C 2.007 177.426 175.328 0.152 0.000 1.081 295 H CA 1.830 57.947 56.048 0.116 0.000 1.334 295 H CB 0.098 29.949 29.762 0.148 0.000 1.385 295 H HN 0.383 nan 8.280 nan 0.000 0.504 296 E N 0.534 120.963 120.200 0.382 0.000 2.077 296 E HA -0.143 4.203 4.350 -0.007 0.000 0.193 296 E C 2.550 179.344 176.600 0.324 0.000 0.989 296 E CA 1.000 57.641 56.400 0.402 0.000 0.800 296 E CB -0.299 29.629 29.700 0.379 0.000 0.746 296 E HN 0.606 nan 8.360 nan 0.000 0.452 297 I N 1.180 121.878 120.570 0.214 0.000 2.163 297 I HA -0.285 3.881 4.170 -0.007 0.000 0.243 297 I C 2.289 178.583 176.117 0.295 0.000 1.085 297 I CA 1.113 62.451 61.300 0.064 0.000 1.347 297 I CB -0.201 37.740 38.000 -0.098 0.000 1.044 297 I HN -0.026 nan 8.210 nan 0.000 0.408 298 S N -0.657 115.182 115.700 0.231 0.000 2.400 298 S HA -0.212 4.254 4.470 -0.007 0.000 0.232 298 S C 1.895 176.682 174.600 0.313 0.000 1.025 298 S CA 0.982 59.346 58.200 0.273 0.000 0.993 298 S CB -0.483 62.740 63.200 0.039 0.000 0.808 298 S HN 0.438 nan 8.310 nan 0.000 0.478 299 H N 1.434 120.604 119.070 0.167 0.000 2.518 299 H HA 0.054 4.606 4.556 -0.008 0.000 0.292 299 H C 2.130 177.503 175.328 0.074 0.000 1.068 299 H CA 0.998 57.111 56.048 0.109 0.000 1.275 299 H CB -0.353 29.449 29.762 0.067 0.000 1.375 299 H HN 0.317 nan 8.280 nan 0.000 0.563 300 S N -0.469 115.330 115.700 0.166 0.000 2.469 300 S HA -0.136 4.329 4.470 -0.007 0.000 0.238 300 S C 1.555 176.007 174.600 -0.247 0.000 0.998 300 S CA 0.642 58.729 58.200 -0.189 0.000 0.957 300 S CB 0.020 63.034 63.200 -0.310 0.000 0.764 300 S HN 0.548 nan 8.310 nan 0.000 0.514 301 W N 1.023 122.443 121.300 0.200 0.000 3.330 301 W HA 0.147 4.802 4.660 -0.008 0.000 0.243 301 W C 0.631 177.197 176.519 0.078 0.000 0.954 301 W CA 0.277 57.695 57.345 0.122 0.000 2.074 301 W CB -1.045 28.469 29.460 0.089 0.000 1.096 301 W HN 0.144 nan 8.180 nan 0.000 0.643 302 T N -0.303 114.473 114.554 0.370 0.000 2.875 302 T HA 0.572 4.918 4.350 -0.007 0.000 0.307 302 T C 0.637 175.509 174.700 0.286 0.000 1.013 302 T CA 0.615 62.864 62.100 0.249 0.000 0.970 302 T CB 0.676 69.696 68.868 0.253 0.000 0.986 302 T HN 0.395 nan 8.240 nan 0.000 0.536 303 G N 4.201 113.127 108.800 0.209 0.000 3.435 303 G HA2 -0.234 3.721 3.960 -0.007 0.000 0.197 303 G HA3 -0.234 3.721 3.960 -0.007 0.000 0.197 303 G C 0.947 175.931 174.900 0.141 0.000 1.497 303 G CA -0.164 45.076 45.100 0.235 0.000 1.043 303 G HN 0.523 nan 8.290 nan 0.000 0.466 304 N N 0.536 119.292 118.700 0.094 0.000 2.395 304 N HA 0.304 5.040 4.740 -0.007 0.000 0.175 304 N C 2.123 177.742 175.510 0.182 0.000 1.029 304 N CA 0.889 53.951 53.050 0.020 0.000 0.897 304 N CB 0.120 38.452 38.487 -0.259 0.000 0.991 304 N HN 0.472 nan 8.380 nan 0.000 0.441 305 L N -0.192 121.102 121.223 0.118 0.000 2.265 305 L HA 0.213 4.548 4.340 -0.007 0.000 0.195 305 L C 0.065 176.851 176.870 -0.140 0.000 1.083 305 L CA 0.390 55.186 54.840 -0.074 0.000 0.798 305 L CB 0.223 42.158 42.059 -0.205 0.000 0.989 305 L HN -0.163 nan 8.230 nan 0.000 0.472 306 V N 0.692 120.540 119.914 -0.109 0.000 2.383 306 V HA 0.264 4.379 4.120 -0.007 0.000 0.275 306 V C -0.273 175.775 176.094 -0.078 0.000 1.036 306 V CA -0.164 62.043 62.300 -0.155 0.000 0.889 306 V CB 1.162 32.799 31.823 -0.310 0.000 0.985 306 V HN 0.219 nan 8.190 nan 0.000 0.459 307 T N 4.769 119.274 114.554 -0.081 0.000 2.863 307 T HA 0.339 4.685 4.350 -0.007 0.000 0.285 307 T C -0.026 174.615 174.700 -0.098 0.000 1.009 307 T CA -0.734 61.347 62.100 -0.031 0.000 0.989 307 T CB 1.011 69.882 68.868 0.006 0.000 1.004 307 T HN 0.849 nan 8.240 nan 0.000 0.455 308 N N 2.250 120.890 118.700 -0.100 0.000 2.454 308 N HA 0.031 4.767 4.740 -0.007 0.000 0.260 308 N C 0.888 176.266 175.510 -0.219 0.000 1.218 308 N CA -0.410 52.547 53.050 -0.154 0.000 0.904 308 N CB 1.361 39.785 38.487 -0.104 0.000 1.065 308 N HN 0.588 nan 8.380 nan 0.000 0.462 309 K N 1.105 121.399 120.400 -0.177 0.000 2.103 309 K HA -0.096 4.219 4.320 -0.007 0.000 0.204 309 K C 0.556 177.048 176.600 -0.180 0.000 1.052 309 K CA 1.274 57.464 56.287 -0.162 0.000 0.945 309 K CB 0.106 32.521 32.500 -0.142 0.000 0.722 309 K HN 0.858 nan 8.250 nan 0.000 0.443 310 T N -5.102 109.378 114.554 -0.123 0.000 2.841 310 T HA 0.212 4.558 4.350 -0.007 0.000 0.296 310 T C 0.015 174.581 174.700 -0.223 0.000 1.166 310 T CA -0.936 61.049 62.100 -0.192 0.000 1.007 310 T CB 0.257 69.153 68.868 0.047 0.000 1.253 310 T HN 0.279 nan 8.240 nan 0.000 0.511 311 W N 0.237 121.563 121.300 0.043 0.000 2.595 311 W HA 0.107 4.762 4.660 -0.009 0.000 0.257 311 W C 1.376 177.911 176.519 0.028 0.000 1.267 311 W CA 0.073 57.413 57.345 -0.008 0.000 1.300 311 W CB -0.208 29.175 29.460 -0.128 0.000 1.120 311 W HN 0.702 nan 8.180 nan 0.000 0.618 312 D N -1.124 119.360 120.400 0.140 0.000 2.221 312 D HA -0.155 4.481 4.640 -0.007 0.000 0.204 312 D C 1.341 177.557 176.300 -0.141 0.000 0.982 312 D CA 1.308 55.286 54.000 -0.038 0.000 0.857 312 D CB -0.367 40.316 40.800 -0.195 0.000 0.934 312 D HN 0.355 nan 8.370 nan 0.000 0.475 313 H N -1.063 118.137 119.070 0.216 0.000 2.487 313 H HA 0.062 4.615 4.556 -0.006 0.000 0.290 313 H C 1.152 176.543 175.328 0.104 0.000 1.081 313 H CA -0.402 55.749 56.048 0.172 0.000 1.116 313 H CB -0.167 29.618 29.762 0.037 0.000 1.560 313 H HN 0.061 nan 8.280 nan 0.000 0.548 314 F N 2.484 122.522 119.950 0.147 0.000 2.192 314 F HA -0.276 4.246 4.527 -0.008 0.000 0.301 314 F C 2.365 178.217 175.800 0.086 0.000 1.079 314 F CA 1.297 59.388 58.000 0.152 0.000 1.303 314 F CB -0.319 38.836 39.000 0.259 0.000 1.024 314 F HN 0.387 nan 8.300 nan 0.000 0.494 315 W N 0.787 122.060 121.300 -0.046 0.000 2.364 315 W HA -0.223 4.432 4.660 -0.008 0.000 0.281 315 W C 1.533 177.966 176.519 -0.143 0.000 1.219 315 W CA 1.124 58.360 57.345 -0.181 0.000 1.220 315 W CB -1.486 27.920 29.460 -0.091 0.000 1.127 315 W HN 0.152 nan 8.180 nan 0.000 0.556 316 L N 1.429 122.034 121.223 -1.031 0.000 2.046 316 L HA -0.275 4.061 4.340 -0.007 0.000 0.208 316 L C 2.558 179.262 176.870 -0.277 0.000 1.077 316 L CA 1.936 56.235 54.840 -0.902 0.000 0.747 316 L CB -1.107 40.547 42.059 -0.675 0.000 0.896 316 L HN -0.030 nan 8.230 nan 0.000 0.432 317 N N -0.355 118.218 118.700 -0.212 0.000 2.058 317 N HA -0.168 4.567 4.740 -0.007 0.000 0.191 317 N C 1.841 177.305 175.510 -0.077 0.000 1.037 317 N CA 1.230 54.255 53.050 -0.042 0.000 0.848 317 N CB -0.132 38.369 38.487 0.024 0.000 1.021 317 N HN 0.252 nan 8.380 nan 0.000 0.422 318 E N -0.266 119.717 120.200 -0.362 0.000 2.076 318 E HA 0.057 4.402 4.350 -0.007 0.000 0.190 318 E C 2.091 178.629 176.600 -0.104 0.000 0.979 318 E CA 0.790 56.952 56.400 -0.396 0.000 0.807 318 E CB -0.751 28.288 29.700 -1.101 0.000 0.761 318 E HN 0.394 nan 8.360 nan 0.000 0.454 319 G N 0.927 109.721 108.800 -0.009 0.000 2.446 319 G HA2 -0.280 3.675 3.960 -0.007 0.000 0.217 319 G HA3 -0.280 3.675 3.960 -0.007 0.000 0.217 319 G C 1.263 176.240 174.900 0.130 0.000 1.168 319 G CA 1.179 46.371 45.100 0.154 0.000 0.771 319 G HN 0.328 nan 8.290 nan 0.000 0.551 320 H N -0.282 118.843 119.070 0.091 0.000 2.423 320 H HA 0.049 4.600 4.556 -0.008 0.000 0.297 320 H C 2.882 178.329 175.328 0.200 0.000 1.075 320 H CA 1.633 57.786 56.048 0.175 0.000 1.342 320 H CB -0.060 29.769 29.762 0.111 0.000 1.395 320 H HN 0.285 nan 8.280 nan 0.000 0.530 321 T N -0.295 114.334 114.554 0.125 0.000 2.812 321 T HA -0.102 4.243 4.350 -0.007 0.000 0.264 321 T C 2.274 176.968 174.700 -0.010 0.000 1.042 321 T CA 1.157 63.179 62.100 -0.131 0.000 1.140 321 T CB -0.318 68.097 68.868 -0.754 0.000 0.870 321 T HN 0.091 nan 8.240 nan 0.000 0.445 322 V N 0.578 120.591 119.914 0.165 0.000 2.407 322 V HA -0.172 3.943 4.120 -0.007 0.000 0.248 322 V C 2.004 178.287 176.094 0.315 0.000 1.055 322 V CA 1.535 63.997 62.300 0.270 0.000 1.049 322 V CB -0.729 31.277 31.823 0.305 0.000 0.662 322 V HN 0.494 nan 8.190 nan 0.000 0.455 323 Y N 0.409 120.952 120.300 0.406 0.000 2.128 323 Y HA -0.236 4.310 4.550 -0.007 0.000 0.284 323 Y C 2.235 178.349 175.900 0.358 0.000 1.154 323 Y CA 1.774 60.162 58.100 0.481 0.000 1.149 323 Y CB -0.188 38.503 38.460 0.385 0.000 0.976 323 Y HN 0.133 nan 8.280 nan 0.000 0.505 324 L N 0.025 121.467 121.223 0.365 0.000 2.056 324 L HA -0.205 4.131 4.340 -0.007 0.000 0.207 324 L C 2.579 179.525 176.870 0.127 0.000 1.078 324 L CA 1.801 56.781 54.840 0.233 0.000 0.749 324 L CB -0.709 41.464 42.059 0.190 0.000 0.901 324 L HN 0.320 nan 8.230 nan 0.000 0.433 325 E N 0.774 121.036 120.200 0.103 0.000 2.065 325 E HA -0.293 4.052 4.350 -0.007 0.000 0.201 325 E C 2.295 178.927 176.600 0.053 0.000 1.016 325 E CA 1.654 58.111 56.400 0.095 0.000 0.818 325 E CB 0.008 29.795 29.700 0.144 0.000 0.749 325 E HN 0.407 nan 8.360 nan 0.000 0.453 326 R N -0.880 119.597 120.500 -0.037 0.000 2.148 326 R HA -0.066 4.270 4.340 -0.007 0.000 0.223 326 R C 2.505 178.731 176.300 -0.123 0.000 1.088 326 R CA 1.003 57.017 56.100 -0.143 0.000 0.985 326 R CB -0.232 29.873 30.300 -0.324 0.000 0.880 326 R HN 0.362 nan 8.270 nan 0.000 0.451 327 H N 0.553 119.580 119.070 -0.072 0.000 2.395 327 H HA -0.007 4.545 4.556 -0.007 0.000 0.299 327 H C 2.132 177.463 175.328 0.005 0.000 1.070 327 H CA 1.206 57.227 56.048 -0.046 0.000 1.356 327 H CB 0.065 29.777 29.762 -0.084 0.000 1.401 327 H HN 0.160 nan 8.280 nan 0.000 0.524 328 I N -0.177 120.471 120.570 0.131 0.000 2.179 328 I HA -0.297 3.869 4.170 -0.007 0.000 0.242 328 I C 2.579 178.751 176.117 0.093 0.000 1.088 328 I CA 0.985 62.334 61.300 0.082 0.000 1.357 328 I CB -0.268 37.775 38.000 0.071 0.000 1.051 328 I HN 0.205 nan 8.210 nan 0.000 0.409 329 C N 0.869 120.267 119.300 0.164 0.000 2.435 329 C HA -0.058 4.397 4.460 -0.007 0.000 0.279 329 C C 2.928 178.130 174.990 0.353 0.000 1.321 329 C CA 0.867 60.082 59.018 0.328 0.000 1.752 329 C CB -1.737 26.248 27.740 0.409 0.000 1.959 329 C HN 0.679 nan 8.230 nan 0.000 0.500 330 G N 0.178 109.111 108.800 0.223 0.000 2.408 330 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.217 330 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.217 330 G C 1.858 176.850 174.900 0.153 0.000 1.150 330 G CA 0.319 45.551 45.100 0.221 0.000 0.776 330 G HN 0.450 nan 8.290 nan 0.000 0.542 331 R N -0.133 120.422 120.500 0.091 0.000 2.075 331 R HA 0.116 4.452 4.340 -0.007 0.000 0.232 331 R C 2.625 178.870 176.300 -0.091 0.000 1.126 331 R CA 0.591 56.702 56.100 0.018 0.000 0.963 331 R CB -0.664 29.640 30.300 0.006 0.000 0.858 331 R HN 0.380 nan 8.270 nan 0.000 0.435 332 L N -0.858 120.225 121.223 -0.233 0.000 2.109 332 L HA -0.071 4.264 4.340 -0.007 0.000 0.207 332 L C 1.242 177.671 176.870 -0.735 0.000 1.086 332 L CA 1.229 55.688 54.840 -0.636 0.000 0.760 332 L CB -0.080 41.304 42.059 -1.124 0.000 0.910 332 L HN 0.076 nan 8.230 nan 0.000 0.437 333 F N -1.054 118.923 119.950 0.046 0.000 2.746 333 F HA 0.484 5.007 4.527 -0.007 0.000 0.320 333 F C 0.929 176.747 175.800 0.030 0.000 1.097 333 F CA -0.069 57.904 58.000 -0.045 0.000 1.195 333 F CB 0.385 39.215 39.000 -0.283 0.000 1.056 333 F HN -0.017 nan 8.300 nan 0.000 0.562 334 G N 0.938 109.870 108.800 0.220 0.000 2.587 334 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.686 334 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.686 334 G C 0.105 175.151 174.900 0.244 0.000 1.236 334 G CA -0.293 44.921 45.100 0.189 0.000 0.820 334 G HN 0.083 nan 8.290 nan 0.000 0.645 335 E N 0.288 120.604 120.200 0.192 0.000 2.153 335 E HA -0.047 4.299 4.350 -0.007 0.000 0.194 335 E C 2.286 179.030 176.600 0.239 0.000 0.988 335 E CA 2.129 58.660 56.400 0.219 0.000 0.811 335 E CB -0.112 29.689 29.700 0.168 0.000 0.746 335 E HN 0.600 nan 8.360 nan 0.000 0.466 336 K N -0.720 119.788 120.400 0.179 0.000 2.103 336 K HA -0.147 4.169 4.320 -0.007 0.000 0.207 336 K C 1.931 178.720 176.600 0.315 0.000 1.048 336 K CA 1.259 57.659 56.287 0.189 0.000 0.930 336 K CB -0.311 32.269 32.500 0.134 0.000 0.716 336 K HN 0.167 nan 8.250 nan 0.000 0.444 337 F N 2.008 122.044 119.950 0.144 0.000 2.146 337 F HA -0.093 4.430 4.527 -0.007 0.000 0.298 337 F C 2.424 178.346 175.800 0.204 0.000 1.096 337 F CA 1.169 59.250 58.000 0.136 0.000 1.275 337 F CB -0.164 38.881 39.000 0.075 0.000 1.008 337 F HN -0.147 nan 8.300 nan 0.000 0.480 338 R N -0.713 119.891 120.500 0.172 0.000 2.091 338 R HA -0.204 4.131 4.340 -0.007 0.000 0.238 338 R C 2.422 178.723 176.300 0.002 0.000 1.136 338 R CA 2.040 58.147 56.100 0.011 0.000 0.959 338 R CB -0.660 29.683 30.300 0.073 0.000 0.856 338 R HN 0.432 nan 8.270 nan 0.000 0.437 339 H N -1.208 117.911 119.070 0.082 0.000 2.389 339 H HA -0.159 4.393 4.556 -0.007 0.000 0.299 339 H C 1.953 177.359 175.328 0.130 0.000 1.081 339 H CA 1.608 57.757 56.048 0.169 0.000 1.345 339 H CB -0.182 29.736 29.762 0.261 0.000 1.393 339 H HN 0.256 nan 8.280 nan 0.000 0.520 340 F N 2.255 122.248 119.950 0.072 0.000 2.095 340 F HA -0.230 4.293 4.527 -0.006 0.000 0.298 340 F C 1.874 177.567 175.800 -0.180 0.000 1.104 340 F CA 1.803 59.782 58.000 -0.034 0.000 1.232 340 F CB -0.359 38.630 39.000 -0.019 0.000 0.987 340 F HN 0.049 nan 8.300 nan 0.000 0.475 341 N N 0.043 118.580 118.700 -0.272 0.000 2.216 341 N HA -0.087 4.648 4.740 -0.007 0.000 0.183 341 N C 2.002 177.257 175.510 -0.425 0.000 1.017 341 N CA 0.918 53.711 53.050 -0.428 0.000 0.861 341 N CB -0.358 37.839 38.487 -0.483 0.000 0.986 341 N HN 0.387 nan 8.380 nan 0.000 0.428 342 A N 1.014 123.612 122.820 -0.370 0.000 1.902 342 A HA -0.113 4.202 4.320 -0.007 0.000 0.217 342 A C 2.103 179.594 177.584 -0.156 0.000 1.181 342 A CA 1.048 52.897 52.037 -0.313 0.000 0.623 342 A CB -0.683 18.141 19.000 -0.293 0.000 0.818 342 A HN 0.250 nan 8.150 nan 0.000 0.443 343 L N 0.103 121.153 121.223 -0.289 0.000 2.093 343 L HA 0.027 4.363 4.340 -0.007 0.000 0.208 343 L C 2.397 179.041 176.870 -0.377 0.000 1.085 343 L CA 2.168 56.637 54.840 -0.619 0.000 0.755 343 L CB -1.076 40.691 42.059 -0.485 0.000 0.904 343 L HN 0.304 nan 8.230 nan 0.000 0.435 344 G N -0.959 107.593 108.800 -0.413 0.000 2.440 344 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.218 344 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.218 344 G C 1.528 176.306 174.900 -0.203 0.000 1.154 344 G CA 0.636 45.528 45.100 -0.348 0.000 0.767 344 G HN 0.588 nan 8.290 nan 0.000 0.552 345 G N -0.094 108.587 108.800 -0.200 0.000 2.418 345 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.217 345 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.217 345 G C 1.600 176.504 174.900 0.007 0.000 1.158 345 G CA 0.887 45.916 45.100 -0.118 0.000 0.771 345 G HN 0.433 nan 8.290 nan 0.000 0.545 346 W N 2.048 123.273 121.300 -0.126 0.000 2.338 346 W HA -0.104 4.552 4.660 -0.006 0.000 0.304 346 W C 2.265 178.726 176.519 -0.097 0.000 1.212 346 W CA 1.656 58.957 57.345 -0.072 0.000 1.264 346 W CB -0.533 28.830 29.460 -0.161 0.000 1.142 346 W HN 0.226 nan 8.180 nan 0.000 0.512 347 G N 0.627 109.450 108.800 0.039 0.000 2.440 347 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.218 347 G HA3 -0.303 3.652 3.960 -0.007 0.000 0.218 347 G C 1.364 176.197 174.900 -0.111 0.000 1.154 347 G CA 1.044 46.120 45.100 -0.039 0.000 0.767 347 G HN 0.224 nan 8.290 nan 0.000 0.552 348 E N 0.027 120.161 120.200 -0.110 0.000 2.106 348 E HA -0.078 4.268 4.350 -0.007 0.000 0.192 348 E C 2.475 178.990 176.600 -0.142 0.000 0.984 348 E CA 0.506 56.840 56.400 -0.109 0.000 0.806 348 E CB -0.358 29.284 29.700 -0.096 0.000 0.750 348 E HN 0.401 nan 8.360 nan 0.000 0.458 349 L N 1.531 122.636 121.223 -0.196 0.000 2.046 349 L HA -0.187 4.149 4.340 -0.007 0.000 0.208 349 L C 2.194 178.882 176.870 -0.303 0.000 1.077 349 L CA 1.725 56.410 54.840 -0.258 0.000 0.747 349 L CB -0.477 41.349 42.059 -0.388 0.000 0.896 349 L HN 0.040 nan 8.230 nan 0.000 0.432 350 Q N -0.595 118.983 119.800 -0.370 0.000 2.061 350 Q HA -0.233 4.103 4.340 -0.007 0.000 0.204 350 Q C 1.981 177.885 176.000 -0.161 0.000 0.984 350 Q CA 1.867 57.510 55.803 -0.267 0.000 0.846 350 Q CB -0.284 28.342 28.738 -0.187 0.000 0.902 350 Q HN 0.568 nan 8.270 nan 0.000 0.421 351 N N 0.033 118.649 118.700 -0.141 0.000 2.069 351 N HA -0.112 4.624 4.740 -0.007 0.000 0.191 351 N C 1.855 177.285 175.510 -0.133 0.000 1.031 351 N CA 1.452 54.431 53.050 -0.118 0.000 0.852 351 N CB -0.430 37.995 38.487 -0.103 0.000 1.018 351 N HN 0.062 nan 8.380 nan 0.000 0.423 352 S N 0.229 115.851 115.700 -0.130 0.000 2.368 352 S HA -0.041 4.425 4.470 -0.007 0.000 0.225 352 S C 2.222 176.794 174.600 -0.046 0.000 1.030 352 S CA 0.706 58.831 58.200 -0.126 0.000 0.999 352 S CB -0.255 62.922 63.200 -0.038 0.000 0.844 352 S HN 0.091 nan 8.310 nan 0.000 0.459 353 V N 1.768 121.665 119.914 -0.028 0.000 2.358 353 V HA -0.156 3.960 4.120 -0.007 0.000 0.246 353 V C 2.367 178.460 176.094 -0.000 0.000 1.047 353 V CA 1.700 64.010 62.300 0.017 0.000 1.035 353 V CB -0.487 31.297 31.823 -0.064 0.000 0.658 353 V HN 0.405 nan 8.190 nan 0.000 0.452 354 K N -0.252 120.114 120.400 -0.056 0.000 2.057 354 K HA -0.169 4.147 4.320 -0.007 0.000 0.207 354 K C 2.210 178.769 176.600 -0.069 0.000 1.049 354 K CA 1.872 58.126 56.287 -0.055 0.000 0.931 354 K CB -0.266 32.193 32.500 -0.068 0.000 0.714 354 K HN 0.493 nan 8.250 nan 0.000 0.440 355 T N 0.458 114.931 114.554 -0.136 0.000 2.674 355 T HA -0.124 4.222 4.350 -0.007 0.000 0.265 355 T C 1.454 176.033 174.700 -0.203 0.000 1.039 355 T CA 1.513 63.480 62.100 -0.221 0.000 1.150 355 T CB -0.287 68.354 68.868 -0.379 0.000 0.864 355 T HN 0.124 nan 8.240 nan 0.000 0.427 356 F N 1.263 121.146 119.950 -0.111 0.000 2.293 356 F HA 0.341 4.865 4.527 -0.006 0.000 0.297 356 F C 1.779 177.530 175.800 -0.081 0.000 1.089 356 F CA 0.538 58.417 58.000 -0.203 0.000 1.377 356 F CB -0.627 38.194 39.000 -0.299 0.000 1.051 356 F HN 0.384 nan 8.300 nan 0.000 0.511 357 G N 0.419 109.308 108.800 0.149 0.000 2.784 357 G HA2 -0.149 3.806 3.960 -0.007 0.000 0.686 357 G HA3 -0.149 3.806 3.960 -0.007 0.000 0.686 357 G C 0.511 175.474 174.900 0.105 0.000 1.156 357 G CA -0.198 44.965 45.100 0.105 0.000 0.757 357 G HN 0.400 nan 8.290 nan 0.000 0.642 358 E N -0.442 119.786 120.200 0.046 0.000 2.409 358 E HA -0.085 4.261 4.350 -0.007 0.000 0.198 358 E C 1.735 178.344 176.600 0.014 0.000 1.024 358 E CA 1.634 58.045 56.400 0.018 0.000 0.861 358 E CB -0.079 29.615 29.700 -0.009 0.000 0.788 358 E HN 0.972 nan 8.360 nan 0.000 0.521 359 T N -2.655 111.913 114.554 0.024 0.000 3.092 359 T HA 0.058 4.404 4.350 -0.007 0.000 0.258 359 T C 0.130 174.822 174.700 -0.013 0.000 1.031 359 T CA -0.485 61.613 62.100 -0.004 0.000 0.925 359 T CB -0.411 68.444 68.868 -0.023 0.000 1.036 359 T HN 0.271 nan 8.240 nan 0.000 0.544 360 H N 3.007 122.035 119.070 -0.070 0.000 2.764 360 H HA 0.240 4.796 4.556 0.001 0.000 0.341 360 H C -1.360 173.859 175.328 -0.183 0.000 1.072 360 H CA -1.520 54.437 56.048 -0.151 0.000 1.444 360 H CB 1.305 30.980 29.762 -0.145 0.000 1.458 360 H HN -0.088 nan 8.280 nan 0.000 0.572 361 P HA -0.197 nan 4.420 nan 0.000 0.221 361 P C 0.671 178.061 177.300 0.150 0.000 1.145 361 P CA 1.056 64.093 63.100 -0.107 0.000 0.795 361 P CB 0.118 31.695 31.700 -0.206 0.000 0.775 362 F N 0.437 120.434 119.950 0.078 0.000 2.748 362 F HA 0.017 4.543 4.527 -0.002 0.000 0.299 362 F C 2.031 177.645 175.800 -0.310 0.000 1.154 362 F CA 0.845 58.673 58.000 -0.286 0.000 1.446 362 F CB -1.882 36.573 39.000 -0.909 0.000 1.112 362 F HN 0.061 nan 8.300 nan 0.000 0.584 363 T N -3.237 111.323 114.554 0.010 0.000 3.107 363 T HA 0.099 4.445 4.350 -0.007 0.000 0.249 363 T C 0.740 175.446 174.700 0.010 0.000 1.096 363 T CA -0.215 61.900 62.100 0.025 0.000 1.012 363 T CB -0.137 68.761 68.868 0.050 0.000 0.977 363 T HN -0.021 nan 8.240 nan 0.000 0.527 364 K N 0.551 120.969 120.400 0.029 0.000 2.258 364 K HA 0.311 4.626 4.320 -0.007 0.000 0.264 364 K C 0.815 177.409 176.600 -0.010 0.000 1.007 364 K CA -0.528 55.767 56.287 0.014 0.000 0.941 364 K CB 1.022 33.560 32.500 0.062 0.000 0.966 364 K HN -0.037 nan 8.250 nan 0.000 0.480 365 L N 2.724 123.890 121.223 -0.094 0.000 2.023 365 L HA -0.034 4.302 4.340 -0.007 0.000 0.205 365 L C 0.235 177.032 176.870 -0.122 0.000 1.073 365 L CA 1.480 56.199 54.840 -0.201 0.000 0.745 365 L CB 0.395 42.171 42.059 -0.473 0.000 0.900 365 L HN 0.311 nan 8.230 nan 0.000 0.435 366 V N 1.898 121.752 119.914 -0.099 0.000 2.385 366 V HA 0.319 4.434 4.120 -0.007 0.000 0.269 366 V C 0.170 176.334 176.094 0.117 0.000 1.043 366 V CA -0.450 61.896 62.300 0.077 0.000 0.906 366 V CB 0.803 32.713 31.823 0.145 0.000 0.995 366 V HN 0.146 nan 8.190 nan 0.000 0.467 367 V N 1.433 121.408 119.914 0.101 0.000 3.211 367 V HA 0.727 4.843 4.120 -0.007 0.000 0.319 367 V C -0.468 175.680 176.094 0.089 0.000 1.096 367 V CA -0.713 61.651 62.300 0.108 0.000 1.029 367 V CB 2.067 33.951 31.823 0.102 0.000 1.137 367 V HN 0.740 nan 8.190 nan 0.000 0.453 368 D N 0.937 121.401 120.400 0.106 0.000 2.440 368 D HA 0.381 5.017 4.640 -0.007 0.000 0.252 368 D C 0.139 176.502 176.300 0.106 0.000 1.180 368 D CA -0.292 53.763 54.000 0.093 0.000 0.894 368 D CB 1.217 42.068 40.800 0.084 0.000 1.111 368 D HN 0.605 nan 8.370 nan 0.000 0.544 369 L N 2.480 123.759 121.223 0.094 0.000 2.645 369 L HA 0.140 4.475 4.340 -0.007 0.000 0.234 369 L C 0.677 177.615 176.870 0.115 0.000 1.165 369 L CA 0.039 54.932 54.840 0.088 0.000 0.944 369 L CB -0.150 41.948 42.059 0.064 0.000 1.149 369 L HN 0.270 nan 8.230 nan 0.000 0.446 370 T N 1.220 115.840 114.554 0.110 0.000 2.822 370 T HA -0.083 4.263 4.350 -0.007 0.000 0.288 370 T C 0.500 175.279 174.700 0.132 0.000 0.991 370 T CA 0.246 62.412 62.100 0.110 0.000 1.176 370 T CB -0.026 68.891 68.868 0.082 0.000 0.951 370 T HN 0.342 nan 8.240 nan 0.000 0.526 371 D N 0.760 121.264 120.400 0.172 0.000 2.911 371 D HA -0.153 4.483 4.640 -0.007 0.000 0.227 371 D C -0.215 176.227 176.300 0.236 0.000 1.164 371 D CA 0.725 54.859 54.000 0.223 0.000 0.782 371 D CB -0.694 40.189 40.800 0.139 0.000 1.094 371 D HN 0.402 nan 8.370 nan 0.000 0.425 372 I N 0.933 121.608 120.570 0.176 0.000 2.406 372 I HA 0.142 4.308 4.170 -0.007 0.000 0.290 372 I C 0.633 176.538 176.117 -0.352 0.000 0.999 372 I CA -0.759 60.546 61.300 0.009 0.000 1.124 372 I CB 1.773 39.819 38.000 0.077 0.000 1.289 372 I HN -0.210 nan 8.210 nan 0.000 0.441 373 D N 8.881 128.807 120.400 -0.790 0.000 2.434 373 D HA 0.088 4.723 4.640 -0.007 0.000 0.252 373 D C -1.663 174.318 176.300 -0.531 0.000 1.185 373 D CA -1.517 51.795 54.000 -1.147 0.000 0.886 373 D CB 1.658 41.940 40.800 -0.864 0.000 1.148 373 D HN 0.198 nan 8.370 nan 0.000 0.483 374 P HA -0.133 nan 4.420 nan 0.000 0.216 374 P C 0.660 177.766 177.300 -0.324 0.000 1.150 374 P CA 0.912 63.776 63.100 -0.393 0.000 0.843 374 P CB 0.297 31.691 31.700 -0.510 0.000 0.787 375 D N -1.358 118.887 120.400 -0.259 0.000 2.264 375 D HA -0.076 4.560 4.640 -0.007 0.000 0.208 375 D C 1.811 178.078 176.300 -0.055 0.000 0.966 375 D CA 0.831 54.759 54.000 -0.120 0.000 0.864 375 D CB -0.315 40.464 40.800 -0.036 0.000 0.933 375 D HN 0.061 nan 8.370 nan 0.000 0.499 376 V N 0.733 120.577 119.914 -0.118 0.000 2.649 376 V HA -0.017 4.099 4.120 -0.007 0.000 0.248 376 V C 2.328 178.361 176.094 -0.102 0.000 1.054 376 V CA 1.280 63.562 62.300 -0.031 0.000 1.073 376 V CB -0.169 31.656 31.823 0.003 0.000 0.699 376 V HN 0.144 nan 8.190 nan 0.000 0.463 377 A N -1.176 121.379 122.820 -0.442 0.000 2.067 377 A HA -0.044 4.272 4.320 -0.007 0.000 0.217 377 A C 1.146 178.527 177.584 -0.339 0.000 1.156 377 A CA 0.164 51.618 52.037 -0.972 0.000 0.683 377 A CB -0.476 17.861 19.000 -1.104 0.000 0.808 377 A HN 0.533 nan 8.150 nan 0.000 0.455 378 Y N 2.113 122.295 120.300 -0.197 0.000 2.717 378 Y HA 0.277 4.822 4.550 -0.008 0.000 0.330 378 Y C 0.684 176.668 175.900 0.140 0.000 1.217 378 Y CA 0.593 58.680 58.100 -0.022 0.000 1.506 378 Y CB 0.306 38.745 38.460 -0.035 0.000 1.268 378 Y HN 0.400 nan 8.280 nan 0.000 0.561 379 S N 1.376 116.795 115.700 -0.469 0.000 2.683 379 S HA 0.258 4.723 4.470 -0.007 0.000 0.269 379 S C 0.079 174.528 174.600 -0.252 0.000 1.165 379 S CA -0.378 57.678 58.200 -0.239 0.000 0.840 379 S CB 0.840 64.185 63.200 0.243 0.000 1.169 379 S HN 0.459 nan 8.310 nan 0.000 0.490 380 S N 0.308 115.932 115.700 -0.126 0.000 2.515 380 S HA 0.004 4.470 4.470 -0.007 0.000 0.231 380 S C 1.779 176.458 174.600 0.131 0.000 0.987 380 S CA 0.836 59.000 58.200 -0.061 0.000 0.936 380 S CB -0.569 62.564 63.200 -0.112 0.000 0.766 380 S HN 0.551 nan 8.310 nan 0.000 0.528 381 V N 3.234 123.230 119.914 0.136 0.000 2.255 381 V HA -0.143 3.972 4.120 -0.007 0.000 0.247 381 V C -0.384 175.805 176.094 0.159 0.000 1.051 381 V CA 1.827 64.204 62.300 0.129 0.000 1.018 381 V CB -1.661 30.236 31.823 0.125 0.000 0.641 381 V HN 0.366 nan 8.190 nan 0.000 0.445 382 P HA -0.154 nan 4.420 nan 0.000 0.218 382 P C 1.260 178.621 177.300 0.101 0.000 1.149 382 P CA 1.643 64.829 63.100 0.144 0.000 0.817 382 P CB -0.103 31.657 31.700 0.100 0.000 0.785 383 Y N 0.808 121.147 120.300 0.064 0.000 2.133 383 Y HA -0.116 4.429 4.550 -0.008 0.000 0.287 383 Y C 2.670 178.668 175.900 0.163 0.000 1.134 383 Y CA 1.425 59.585 58.100 0.100 0.000 1.133 383 Y CB -0.824 37.670 38.460 0.056 0.000 0.987 383 Y HN -0.063 nan 8.280 nan 0.000 0.502 384 E N -0.268 120.114 120.200 0.303 0.000 2.216 384 E HA -0.059 4.287 4.350 -0.007 0.000 0.192 384 E C 1.956 178.713 176.600 0.262 0.000 0.973 384 E CA 0.370 56.925 56.400 0.257 0.000 0.851 384 E CB -0.092 29.676 29.700 0.113 0.000 0.804 384 E HN 0.377 nan 8.360 nan 0.000 0.477 385 K N 0.764 121.264 120.400 0.165 0.000 2.103 385 K HA -0.059 4.257 4.320 -0.007 0.000 0.204 385 K C 2.068 178.780 176.600 0.187 0.000 1.052 385 K CA 1.208 57.582 56.287 0.144 0.000 0.945 385 K CB -0.185 32.332 32.500 0.028 0.000 0.722 385 K HN 0.103 nan 8.250 nan 0.000 0.443 386 G N 0.756 109.663 108.800 0.178 0.000 2.421 386 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.216 386 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.216 386 G C 1.318 176.359 174.900 0.236 0.000 1.171 386 G CA 0.693 45.930 45.100 0.229 0.000 0.775 386 G HN 0.396 nan 8.290 nan 0.000 0.543 387 F N 2.510 122.572 119.950 0.187 0.000 2.095 387 F HA 0.001 4.524 4.527 -0.008 0.000 0.298 387 F C 2.792 178.741 175.800 0.249 0.000 1.104 387 F CA 1.560 59.684 58.000 0.207 0.000 1.232 387 F CB -0.326 38.787 39.000 0.188 0.000 0.987 387 F HN 0.229 nan 8.300 nan 0.000 0.475 388 A N 0.432 123.454 122.820 0.337 0.000 1.940 388 A HA -0.189 4.127 4.320 -0.007 0.000 0.219 388 A C 2.115 179.786 177.584 0.146 0.000 1.176 388 A CA 1.769 54.049 52.037 0.406 0.000 0.631 388 A CB -1.299 18.155 19.000 0.756 0.000 0.814 388 A HN 0.532 nan 8.150 nan 0.000 0.446 389 L N -0.139 121.061 121.223 -0.040 0.000 2.017 389 L HA -0.123 4.212 4.340 -0.007 0.000 0.208 389 L C 2.271 178.882 176.870 -0.432 0.000 1.073 389 L CA 1.789 56.259 54.840 -0.616 0.000 0.745 389 L CB -0.569 41.171 42.059 -0.531 0.000 0.894 389 L HN 0.415 nan 8.230 nan 0.000 0.432 390 L N -1.952 119.080 121.223 -0.318 0.000 2.093 390 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 390 L C 2.450 178.934 176.870 -0.643 0.000 1.085 390 L CA 1.125 55.685 54.840 -0.466 0.000 0.755 390 L CB -0.719 41.084 42.059 -0.427 0.000 0.904 390 L HN 0.263 nan 8.230 nan 0.000 0.435 391 F N -0.001 119.544 119.950 -0.675 0.000 2.146 391 F HA -0.265 4.257 4.527 -0.008 0.000 0.298 391 F C 2.587 178.128 175.800 -0.431 0.000 1.096 391 F CA 1.205 58.875 58.000 -0.550 0.000 1.275 391 F CB -0.572 38.017 39.000 -0.685 0.000 1.008 391 F HN 0.043 nan 8.300 nan 0.000 0.480 392 Y N 0.531 120.548 120.300 -0.473 0.000 2.145 392 Y HA -0.215 4.331 4.550 -0.007 0.000 0.286 392 Y C 2.042 177.589 175.900 -0.588 0.000 1.145 392 Y CA 1.908 59.704 58.100 -0.508 0.000 1.148 392 Y CB -0.816 37.392 38.460 -0.419 0.000 0.981 392 Y HN 0.098 nan 8.280 nan 0.000 0.507 393 L N 0.390 121.085 121.223 -0.879 0.000 2.046 393 L HA -0.209 4.126 4.340 -0.007 0.000 0.208 393 L C 2.642 178.926 176.870 -0.975 0.000 1.077 393 L CA 1.908 56.168 54.840 -0.968 0.000 0.747 393 L CB -0.733 40.884 42.059 -0.737 0.000 0.896 393 L HN 0.342 nan 8.230 nan 0.000 0.432 394 E N 0.266 119.789 120.200 -1.128 0.000 2.070 394 E HA -0.304 4.042 4.350 -0.007 0.000 0.197 394 E C 2.118 178.449 176.600 -0.449 0.000 1.004 394 E CA 1.691 57.663 56.400 -0.713 0.000 0.805 394 E CB -0.017 29.451 29.700 -0.386 0.000 0.744 394 E HN 0.570 nan 8.360 nan 0.000 0.451 395 Q N -0.289 119.179 119.800 -0.553 0.000 2.123 395 Q HA -0.125 4.210 4.340 -0.007 0.000 0.199 395 Q C 2.280 178.042 176.000 -0.396 0.000 0.966 395 Q CA 0.759 56.294 55.803 -0.445 0.000 0.845 395 Q CB 0.003 28.435 28.738 -0.510 0.000 0.907 395 Q HN 0.253 nan 8.270 nan 0.000 0.439 396 L N 0.186 121.085 121.223 -0.540 0.000 2.093 396 L HA -0.107 4.228 4.340 -0.007 0.000 0.208 396 L C 1.686 178.319 176.870 -0.395 0.000 1.085 396 L CA 1.640 56.178 54.840 -0.503 0.000 0.755 396 L CB -0.120 41.495 42.059 -0.739 0.000 0.904 396 L HN 0.187 nan 8.230 nan 0.000 0.435 397 L N -1.636 119.333 121.223 -0.423 0.000 2.607 397 L HA 0.316 4.652 4.340 -0.007 0.000 0.228 397 L C 1.194 177.964 176.870 -0.167 0.000 1.123 397 L CA 0.566 55.175 54.840 -0.385 0.000 0.890 397 L CB -0.080 41.567 42.059 -0.686 0.000 1.103 397 L HN 0.424 nan 8.230 nan 0.000 0.468 398 G N -0.902 107.822 108.800 -0.127 0.000 2.175 398 G HA2 0.077 4.033 3.960 -0.007 0.000 0.182 398 G HA3 0.077 4.033 3.960 -0.007 0.000 0.182 398 G C 0.446 175.357 174.900 0.018 0.000 1.003 398 G CA -0.327 44.751 45.100 -0.036 0.000 0.666 398 G HN 0.758 nan 8.290 nan 0.000 0.506 399 G N -0.878 107.931 108.800 0.016 0.000 2.462 399 G HA2 0.388 4.344 3.960 -0.007 0.000 0.685 399 G HA3 0.388 4.344 3.960 -0.007 0.000 0.685 399 G C -1.190 173.828 174.900 0.198 0.000 1.295 399 G CA 0.268 45.410 45.100 0.071 0.000 0.941 399 G HN 0.562 nan 8.290 nan 0.000 0.554 400 P HA 0.044 nan 4.420 nan 0.000 0.217 400 P C 1.778 179.255 177.300 0.295 0.000 1.151 400 P CA 2.788 66.121 63.100 0.388 0.000 0.828 400 P CB -0.212 31.760 31.700 0.453 0.000 0.788 401 E N 0.720 121.042 120.200 0.203 0.000 2.058 401 E HA -0.179 4.166 4.350 -0.007 0.000 0.194 401 E C 2.069 178.784 176.600 0.192 0.000 0.997 401 E CA 1.529 58.019 56.400 0.150 0.000 0.801 401 E CB -1.580 28.188 29.700 0.114 0.000 0.746 401 E HN 0.266 nan 8.360 nan 0.000 0.450 402 I N -1.201 119.512 120.570 0.237 0.000 2.179 402 I HA -0.134 4.032 4.170 -0.007 0.000 0.242 402 I C 2.511 178.885 176.117 0.427 0.000 1.088 402 I CA 1.561 63.048 61.300 0.313 0.000 1.357 402 I CB -0.146 38.040 38.000 0.310 0.000 1.051 402 I HN 0.330 nan 8.210 nan 0.000 0.409 403 F N 0.953 121.086 119.950 0.306 0.000 2.234 403 F HA -0.130 4.392 4.527 -0.008 0.000 0.299 403 F C 2.179 178.189 175.800 0.350 0.000 1.087 403 F CA 1.353 59.571 58.000 0.362 0.000 1.340 403 F CB -0.142 39.012 39.000 0.258 0.000 1.031 403 F HN -0.094 nan 8.300 nan 0.000 0.500 404 L N -0.743 120.682 121.223 0.337 0.000 2.191 404 L HA -0.143 4.193 4.340 -0.007 0.000 0.212 404 L C 2.705 179.595 176.870 0.032 0.000 1.103 404 L CA 1.140 56.076 54.840 0.161 0.000 0.769 404 L CB -1.321 40.757 42.059 0.031 0.000 0.908 404 L HN 0.267 nan 8.230 nan 0.000 0.438 405 G N -0.144 108.696 108.800 0.065 0.000 2.418 405 G HA2 -0.348 3.607 3.960 -0.007 0.000 0.217 405 G HA3 -0.348 3.607 3.960 -0.007 0.000 0.217 405 G C 1.456 176.224 174.900 -0.220 0.000 1.158 405 G CA 0.710 45.832 45.100 0.036 0.000 0.771 405 G HN 0.347 nan 8.290 nan 0.000 0.545 406 F N 1.050 120.616 119.950 -0.641 0.000 2.102 406 F HA 0.044 4.567 4.527 -0.008 0.000 0.298 406 F C 2.307 177.787 175.800 -0.534 0.000 1.105 406 F CA 1.348 58.622 58.000 -1.210 0.000 1.239 406 F CB -0.437 37.887 39.000 -1.128 0.000 0.991 406 F HN 0.100 nan 8.300 nan 0.000 0.474 407 L N 0.577 121.498 121.223 -0.504 0.000 2.012 407 L HA -0.261 4.075 4.340 -0.007 0.000 0.210 407 L C 2.674 179.426 176.870 -0.197 0.000 1.073 407 L CA 2.061 56.722 54.840 -0.299 0.000 0.748 407 L CB -0.602 41.493 42.059 0.059 0.000 0.891 407 L HN 0.218 nan 8.230 nan 0.000 0.431 408 K N -0.581 119.714 120.400 -0.174 0.000 2.057 408 K HA -0.192 4.124 4.320 -0.007 0.000 0.207 408 K C 1.981 178.493 176.600 -0.147 0.000 1.049 408 K CA 1.301 57.510 56.287 -0.131 0.000 0.931 408 K CB -0.174 32.269 32.500 -0.094 0.000 0.714 408 K HN 0.420 nan 8.250 nan 0.000 0.440 409 A N 0.334 123.046 122.820 -0.180 0.000 1.933 409 A HA -0.195 4.121 4.320 -0.007 0.000 0.218 409 A C 2.039 179.501 177.584 -0.204 0.000 1.175 409 A CA 1.429 53.413 52.037 -0.088 0.000 0.628 409 A CB -0.842 18.206 19.000 0.080 0.000 0.814 409 A HN 0.616 nan 8.150 nan 0.000 0.444 410 Y N 0.597 120.626 120.300 -0.451 0.000 2.145 410 Y HA -0.165 4.381 4.550 -0.008 0.000 0.286 410 Y C 2.232 177.915 175.900 -0.361 0.000 1.145 410 Y CA 1.937 59.713 58.100 -0.540 0.000 1.148 410 Y CB -0.464 37.590 38.460 -0.677 0.000 0.981 410 Y HN 0.045 nan 8.280 nan 0.000 0.507 411 V N 1.340 121.047 119.914 -0.345 0.000 2.343 411 V HA -0.290 3.826 4.120 -0.007 0.000 0.247 411 V C 2.418 178.330 176.094 -0.304 0.000 1.051 411 V CA 2.255 64.369 62.300 -0.310 0.000 1.036 411 V CB -0.901 30.894 31.823 -0.046 0.000 0.654 411 V HN 0.600 nan 8.190 nan 0.000 0.451 412 E N 1.544 121.584 120.200 -0.266 0.000 2.106 412 E HA -0.269 4.077 4.350 -0.007 0.000 0.192 412 E C 1.990 178.373 176.600 -0.360 0.000 0.984 412 E CA 1.968 58.226 56.400 -0.236 0.000 0.806 412 E CB -0.483 29.127 29.700 -0.151 0.000 0.750 412 E HN 0.497 nan 8.360 nan 0.000 0.458 413 K N -0.449 119.590 120.400 -0.601 0.000 2.057 413 K HA -0.058 4.258 4.320 -0.007 0.000 0.207 413 K C 0.748 176.818 176.600 -0.882 0.000 1.049 413 K CA 1.415 57.155 56.287 -0.911 0.000 0.931 413 K CB -0.271 31.224 32.500 -1.676 0.000 0.714 413 K HN 0.264 nan 8.250 nan 0.000 0.440 414 F N 0.554 120.207 119.950 -0.496 0.000 2.654 414 F HA 0.391 4.914 4.527 -0.006 0.000 0.303 414 F C 0.142 175.727 175.800 -0.358 0.000 1.099 414 F CA -0.571 57.179 58.000 -0.416 0.000 1.270 414 F CB 0.097 38.780 39.000 -0.529 0.000 1.024 414 F HN -0.253 nan 8.300 nan 0.000 0.548 415 S N 0.120 115.672 115.700 -0.247 0.000 2.552 415 S HA 0.009 4.475 4.470 -0.007 0.000 0.289 415 S C 0.060 174.470 174.600 -0.315 0.000 1.304 415 S CA 0.322 58.270 58.200 -0.421 0.000 1.063 415 S CB -0.327 62.552 63.200 -0.536 0.000 0.848 415 S HN 0.518 nan 8.310 nan 0.000 0.499 416 Y N -0.426 119.828 120.300 -0.077 0.000 4.668 416 Y HA -0.241 4.305 4.550 -0.007 0.000 0.234 416 Y C 0.518 176.392 175.900 -0.044 0.000 1.056 416 Y CA 0.496 58.555 58.100 -0.068 0.000 2.025 416 Y CB -1.605 36.798 38.460 -0.095 0.000 1.613 416 Y HN 0.391 nan 8.280 nan 0.000 0.653 417 K N 0.180 120.594 120.400 0.024 0.000 2.352 417 K HA 0.807 5.122 4.320 -0.007 0.000 0.240 417 K C -0.158 176.419 176.600 -0.039 0.000 1.017 417 K CA -0.898 55.400 56.287 0.019 0.000 0.851 417 K CB 2.030 34.566 32.500 0.061 0.000 1.261 417 K HN -0.086 nan 8.250 nan 0.000 0.451 418 S N 1.040 116.706 115.700 -0.056 0.000 2.473 418 S HA 0.679 5.145 4.470 -0.007 0.000 0.307 418 S C -0.060 174.447 174.600 -0.155 0.000 1.094 418 S CA -0.840 57.299 58.200 -0.103 0.000 1.070 418 S CB 0.605 63.756 63.200 -0.082 0.000 1.019 418 S HN 0.568 nan 8.310 nan 0.000 0.480 419 I N -0.197 120.236 120.570 -0.227 0.000 3.074 419 I HA 0.813 4.978 4.170 -0.007 0.000 0.310 419 I C -0.192 175.732 176.117 -0.321 0.000 1.153 419 I CA -0.917 60.195 61.300 -0.313 0.000 0.993 419 I CB 2.227 39.886 38.000 -0.568 0.000 1.237 419 I HN 0.579 nan 8.210 nan 0.000 0.443 420 T N -1.163 113.179 114.554 -0.353 0.000 2.937 420 T HA 0.354 4.700 4.350 -0.007 0.000 0.283 420 T C 0.853 175.403 174.700 -0.250 0.000 1.012 420 T CA -0.124 61.631 62.100 -0.575 0.000 0.997 420 T CB 1.440 69.986 68.868 -0.537 0.000 1.136 420 T HN 0.693 nan 8.240 nan 0.000 0.551 421 T N 0.886 115.377 114.554 -0.105 0.000 2.720 421 T HA -0.115 4.230 4.350 -0.007 0.000 0.268 421 T C 1.443 176.382 174.700 0.398 0.000 1.037 421 T CA 1.621 63.956 62.100 0.393 0.000 1.144 421 T CB -0.577 68.722 68.868 0.718 0.000 0.864 421 T HN 0.644 nan 8.240 nan 0.000 0.444 422 D N 1.076 121.614 120.400 0.231 0.000 2.144 422 D HA -0.087 4.548 4.640 -0.007 0.000 0.199 422 D C 1.970 178.358 176.300 0.147 0.000 0.984 422 D CA 0.869 54.977 54.000 0.179 0.000 0.834 422 D CB -0.325 40.547 40.800 0.121 0.000 0.955 422 D HN 0.354 nan 8.370 nan 0.000 0.465 423 D N -0.246 120.202 120.400 0.081 0.000 2.097 423 D HA -0.158 4.478 4.640 -0.007 0.000 0.195 423 D C 1.903 178.322 176.300 0.198 0.000 0.989 423 D CA 0.601 54.633 54.000 0.053 0.000 0.827 423 D CB -0.503 40.162 40.800 -0.225 0.000 0.966 423 D HN 0.360 nan 8.370 nan 0.000 0.456 424 W N 2.370 123.692 121.300 0.037 0.000 2.335 424 W HA -0.180 4.476 4.660 -0.007 0.000 0.311 424 W C 2.338 179.071 176.519 0.357 0.000 1.213 424 W CA 1.739 59.236 57.345 0.254 0.000 1.274 424 W CB -0.129 29.426 29.460 0.159 0.000 1.148 424 W HN -0.158 nan 8.180 nan 0.000 0.498 425 K N 0.082 120.612 120.400 0.216 0.000 2.057 425 K HA -0.208 4.108 4.320 -0.007 0.000 0.207 425 K C 1.648 178.197 176.600 -0.084 0.000 1.049 425 K CA 1.971 58.141 56.287 -0.195 0.000 0.931 425 K CB -0.448 31.996 32.500 -0.094 0.000 0.714 425 K HN 0.040 nan 8.250 nan 0.000 0.440 426 D N 0.153 120.586 120.400 0.055 0.000 2.123 426 D HA -0.181 4.454 4.640 -0.007 0.000 0.196 426 D C 1.599 178.028 176.300 0.214 0.000 0.992 426 D CA 0.981 55.043 54.000 0.104 0.000 0.833 426 D CB -0.277 40.610 40.800 0.144 0.000 0.954 426 D HN 0.194 nan 8.370 nan 0.000 0.455 427 F N 0.975 121.037 119.950 0.187 0.000 2.186 427 F HA -0.076 4.446 4.527 -0.008 0.000 0.299 427 F C 2.086 178.025 175.800 0.231 0.000 1.090 427 F CA 0.510 58.662 58.000 0.253 0.000 1.307 427 F CB -0.340 38.927 39.000 0.446 0.000 1.019 427 F HN -0.112 nan 8.300 nan 0.000 0.489 428 L N -0.398 120.800 121.223 -0.041 0.000 2.012 428 L HA -0.271 4.064 4.340 -0.007 0.000 0.210 428 L C 2.109 178.874 176.870 -0.175 0.000 1.073 428 L CA 1.996 56.630 54.840 -0.343 0.000 0.748 428 L CB -1.208 40.412 42.059 -0.730 0.000 0.891 428 L HN 0.185 nan 8.230 nan 0.000 0.431 429 Y N -1.021 119.166 120.300 -0.189 0.000 2.224 429 Y HA -0.237 4.309 4.550 -0.007 0.000 0.289 429 Y C 3.026 178.871 175.900 -0.092 0.000 1.146 429 Y CA 1.810 59.850 58.100 -0.100 0.000 1.182 429 Y CB -0.623 37.773 38.460 -0.107 0.000 0.983 429 Y HN 0.355 nan 8.280 nan 0.000 0.524 430 S N -1.080 114.619 115.700 -0.003 0.000 2.345 430 S HA -0.261 4.205 4.470 -0.007 0.000 0.220 430 S C 2.023 176.488 174.600 -0.225 0.000 1.031 430 S CA 1.199 59.348 58.200 -0.085 0.000 0.996 430 S CB -0.754 62.418 63.200 -0.047 0.000 0.882 430 S HN 0.538 nan 8.310 nan 0.000 0.445 431 Y N 0.683 120.638 120.300 -0.575 0.000 2.165 431 Y HA -0.008 4.538 4.550 -0.007 0.000 0.286 431 Y C 0.844 176.385 175.900 -0.597 0.000 1.155 431 Y CA 1.679 59.372 58.100 -0.677 0.000 1.164 431 Y CB -0.199 37.733 38.460 -0.879 0.000 0.978 431 Y HN 0.332 nan 8.280 nan 0.000 0.513 432 F N 1.450 121.300 119.950 -0.167 0.000 2.916 432 F HA 0.200 4.723 4.527 -0.007 0.000 0.294 432 F C 1.570 177.245 175.800 -0.209 0.000 1.189 432 F CA -0.505 57.377 58.000 -0.197 0.000 1.369 432 F CB -0.373 38.498 39.000 -0.215 0.000 0.961 432 F HN 0.062 nan 8.300 nan 0.000 0.508 433 K N -1.190 119.168 120.400 -0.071 0.000 2.152 433 K HA -0.171 4.145 4.320 -0.007 0.000 0.206 433 K C 0.571 177.154 176.600 -0.028 0.000 1.048 433 K CA 1.818 58.081 56.287 -0.040 0.000 0.933 433 K CB -0.164 32.309 32.500 -0.046 0.000 0.721 433 K HN 0.073 nan 8.250 nan 0.000 0.447 434 D N 1.066 121.444 120.400 -0.037 0.000 2.363 434 D HA -0.001 4.635 4.640 -0.007 0.000 0.226 434 D C 0.456 176.748 176.300 -0.013 0.000 1.020 434 D CA 0.833 54.817 54.000 -0.025 0.000 0.892 434 D CB 0.321 41.099 40.800 -0.037 0.000 0.900 434 D HN 0.325 nan 8.370 nan 0.000 0.531 435 K N -0.178 120.217 120.400 -0.008 0.000 2.564 435 K HA 0.166 4.482 4.320 -0.007 0.000 0.205 435 K C 1.185 177.721 176.600 -0.106 0.000 1.053 435 K CA -0.065 56.190 56.287 -0.053 0.000 1.072 435 K CB 1.392 33.851 32.500 -0.069 0.000 0.822 435 K HN -0.155 nan 8.250 nan 0.000 0.497 436 V N 1.451 121.320 119.914 -0.075 0.000 2.469 436 V HA -0.306 3.809 4.120 -0.007 0.000 0.251 436 V C 2.388 178.472 176.094 -0.016 0.000 1.064 436 V CA 2.724 64.978 62.300 -0.077 0.000 1.066 436 V CB -0.747 31.104 31.823 0.047 0.000 0.667 436 V HN 0.620 nan 8.190 nan 0.000 0.461 437 D N -0.556 119.838 120.400 -0.010 0.000 2.123 437 D HA -0.179 4.456 4.640 -0.007 0.000 0.196 437 D C 2.123 178.411 176.300 -0.020 0.000 0.992 437 D CA 1.844 55.846 54.000 0.004 0.000 0.833 437 D CB -0.415 40.382 40.800 -0.004 0.000 0.954 437 D HN 0.307 nan 8.370 nan 0.000 0.455 438 V N 0.399 120.268 119.914 -0.076 0.000 2.307 438 V HA -0.120 3.995 4.120 -0.007 0.000 0.245 438 V C 2.916 178.928 176.094 -0.137 0.000 1.045 438 V CA 1.258 63.483 62.300 -0.125 0.000 1.024 438 V CB -0.466 31.244 31.823 -0.188 0.000 0.651 438 V HN 0.534 nan 8.190 nan 0.000 0.449 439 L N 0.164 121.292 121.223 -0.157 0.000 2.042 439 L HA -0.225 4.110 4.340 -0.007 0.000 0.210 439 L C 2.144 179.145 176.870 0.218 0.000 1.076 439 L CA 2.025 56.809 54.840 -0.093 0.000 0.749 439 L CB -0.793 40.985 42.059 -0.469 0.000 0.893 439 L HN 0.451 nan 8.230 nan 0.000 0.432 440 N N -0.721 118.109 118.700 0.217 0.000 2.520 440 N HA -0.169 4.567 4.740 -0.007 0.000 0.185 440 N C 1.637 177.251 175.510 0.173 0.000 1.068 440 N CA 0.314 53.544 53.050 0.300 0.000 0.911 440 N CB 0.049 38.675 38.487 0.232 0.000 0.961 440 N HN 0.450 nan 8.380 nan 0.000 0.446 441 Q N 0.240 120.082 119.800 0.070 0.000 2.311 441 Q HA 0.042 4.377 4.340 -0.007 0.000 0.203 441 Q C 0.086 176.091 176.000 0.008 0.000 0.954 441 Q CA 0.302 56.123 55.803 0.031 0.000 0.885 441 Q CB 0.437 29.171 28.738 -0.005 0.000 0.963 441 Q HN 0.130 nan 8.270 nan 0.000 0.471 442 V N 2.403 122.260 119.914 -0.096 0.000 2.585 442 V HA -0.062 4.054 4.120 -0.007 0.000 0.296 442 V C 0.238 176.173 176.094 -0.265 0.000 1.035 442 V CA 0.013 62.132 62.300 -0.301 0.000 1.084 442 V CB 0.835 32.046 31.823 -1.021 0.000 0.953 442 V HN 0.141 nan 8.190 nan 0.000 0.483 443 D N 3.956 124.329 120.400 -0.045 0.000 2.508 443 D HA 0.082 4.717 4.640 -0.007 0.000 0.224 443 D C 0.689 177.079 176.300 0.150 0.000 1.171 443 D CA -0.135 53.908 54.000 0.072 0.000 1.006 443 D CB 0.080 40.922 40.800 0.070 0.000 1.073 443 D HN 0.573 nan 8.370 nan 0.000 0.513 444 W N 2.136 123.603 121.300 0.278 0.000 2.338 444 W HA -0.181 4.474 4.660 -0.009 0.000 0.304 444 W C 2.249 178.913 176.519 0.242 0.000 1.212 444 W CA 0.635 58.140 57.345 0.267 0.000 1.264 444 W CB -0.366 29.240 29.460 0.244 0.000 1.142 444 W HN 0.347 nan 8.180 nan 0.000 0.512 445 N N 0.383 119.357 118.700 0.456 0.000 2.104 445 N HA -0.182 4.553 4.740 -0.007 0.000 0.190 445 N C 1.689 177.363 175.510 0.273 0.000 1.024 445 N CA 2.210 55.508 53.050 0.414 0.000 0.853 445 N CB -0.540 38.128 38.487 0.302 0.000 1.008 445 N HN 0.060 nan 8.380 nan 0.000 0.424 446 A N -0.505 122.411 122.820 0.159 0.000 1.855 446 A HA -0.084 4.232 4.320 -0.007 0.000 0.215 446 A C 2.085 179.643 177.584 -0.044 0.000 1.191 446 A CA 1.276 53.319 52.037 0.009 0.000 0.613 446 A CB -1.362 17.577 19.000 -0.101 0.000 0.829 446 A HN 0.554 nan 8.150 nan 0.000 0.442 447 W N 0.067 121.318 121.300 -0.082 0.000 2.335 447 W HA -0.118 4.538 4.660 -0.007 0.000 0.311 447 W C 2.127 178.504 176.519 -0.236 0.000 1.213 447 W CA 1.494 58.745 57.345 -0.158 0.000 1.274 447 W CB -0.259 29.095 29.460 -0.177 0.000 1.148 447 W HN 0.230 nan 8.180 nan 0.000 0.498 448 L N -2.467 118.743 121.223 -0.022 0.000 2.249 448 L HA -0.078 4.258 4.340 -0.007 0.000 0.207 448 L C 1.226 177.766 176.870 -0.550 0.000 1.090 448 L CA 0.906 55.461 54.840 -0.475 0.000 0.802 448 L CB -0.469 41.085 42.059 -0.843 0.000 0.947 448 L HN 0.024 nan 8.230 nan 0.000 0.453 449 Y N -1.644 118.705 120.300 0.083 0.000 2.471 449 Y HA 0.265 4.811 4.550 -0.007 0.000 0.249 449 Y C 1.000 176.914 175.900 0.023 0.000 1.116 449 Y CA -0.691 57.444 58.100 0.059 0.000 1.240 449 Y CB 0.334 38.846 38.460 0.086 0.000 1.251 449 Y HN -0.137 nan 8.280 nan 0.000 0.527 450 S N 3.666 119.425 115.700 0.100 0.000 2.554 450 S HA 0.361 4.827 4.470 -0.007 0.000 0.278 450 S C -2.436 172.153 174.600 -0.018 0.000 1.242 450 S CA -1.267 56.952 58.200 0.032 0.000 1.051 450 S CB 1.146 64.341 63.200 -0.009 0.000 0.986 450 S HN -0.038 nan 8.310 nan 0.000 0.502 451 P HA 0.458 nan 4.420 nan 0.000 0.274 451 P C 0.481 177.746 177.300 -0.059 0.000 1.256 451 P CA 0.190 63.275 63.100 -0.026 0.000 0.795 451 P CB 0.177 31.870 31.700 -0.012 0.000 1.038 452 G N -0.686 108.080 108.800 -0.056 0.000 2.660 452 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.247 452 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.247 452 G C -0.802 174.007 174.900 -0.153 0.000 1.328 452 G CA -0.656 44.395 45.100 -0.083 0.000 0.884 452 G HN 0.564 nan 8.290 nan 0.000 0.531 453 L N 1.610 122.728 121.223 -0.177 0.000 2.483 453 L HA 0.287 4.622 4.340 -0.007 0.000 0.276 453 L C -1.311 175.380 176.870 -0.299 0.000 1.213 453 L CA -1.253 53.428 54.840 -0.264 0.000 0.843 453 L CB 0.206 42.144 42.059 -0.201 0.000 1.107 453 L HN 0.414 nan 8.230 nan 0.000 0.487 454 P HA -0.003 nan 4.420 nan 0.000 0.269 454 P C -1.936 175.005 177.300 -0.597 0.000 1.211 454 P CA -0.834 61.795 63.100 -0.786 0.000 0.781 454 P CB -0.067 31.017 31.700 -1.025 0.000 0.877 455 P HA -0.006 nan 4.420 nan 0.000 0.226 455 P C 0.225 177.341 177.300 -0.307 0.000 1.153 455 P CA 1.389 64.224 63.100 -0.442 0.000 0.777 455 P CB 0.059 31.503 31.700 -0.427 0.000 0.794 456 I N -4.064 116.288 120.570 -0.364 0.000 2.722 456 I HA 0.499 4.664 4.170 -0.007 0.000 0.295 456 I C -0.787 175.269 176.117 -0.103 0.000 1.161 456 I CA -1.597 59.586 61.300 -0.196 0.000 1.032 456 I CB 2.923 40.782 38.000 -0.234 0.000 1.244 456 I HN -0.351 nan 8.210 nan 0.000 0.421 457 K N 5.834 126.148 120.400 -0.143 0.000 2.183 457 K HA 0.585 4.901 4.320 -0.007 0.000 0.274 457 K C -2.475 173.985 176.600 -0.233 0.000 1.009 457 K CA -1.366 54.695 56.287 -0.376 0.000 0.888 457 K CB 1.260 33.376 32.500 -0.640 0.000 1.078 457 K HN 0.408 nan 8.250 nan 0.000 0.459 458 P HA 0.020 nan 4.420 nan 0.000 0.271 458 P C -1.125 175.903 177.300 -0.453 0.000 1.244 458 P CA -0.333 62.575 63.100 -0.320 0.000 0.793 458 P CB 0.425 31.890 31.700 -0.392 0.000 0.984 459 N N 0.811 119.240 118.700 -0.453 0.000 2.444 459 N HA 0.189 4.924 4.740 -0.007 0.000 0.271 459 N C -0.872 174.469 175.510 -0.282 0.000 1.069 459 N CA 0.099 52.995 53.050 -0.258 0.000 0.965 459 N CB 0.150 38.543 38.487 -0.157 0.000 1.092 459 N HN 0.356 nan 8.380 nan 0.000 0.476 460 Y N -0.337 120.056 120.300 0.156 0.000 2.376 460 Y HA 0.165 4.710 4.550 -0.008 0.000 0.340 460 Y C 0.697 176.779 175.900 0.304 0.000 0.965 460 Y CA -1.018 57.281 58.100 0.331 0.000 1.078 460 Y CB 1.246 39.824 38.460 0.197 0.000 1.193 460 Y HN 0.404 nan 8.280 nan 0.000 0.452 461 D N 3.599 124.345 120.400 0.576 0.000 2.455 461 D HA -0.009 4.626 4.640 -0.007 0.000 0.241 461 D C 0.315 176.777 176.300 0.271 0.000 1.138 461 D CA 0.353 54.491 54.000 0.230 0.000 0.877 461 D CB 0.939 41.700 40.800 -0.064 0.000 1.187 461 D HN 0.576 nan 8.370 nan 0.000 0.451 462 M N 2.790 122.501 119.600 0.185 0.000 2.333 462 M HA -0.009 4.467 4.480 -0.007 0.000 0.257 462 M C 1.770 178.171 176.300 0.168 0.000 1.078 462 M CA 0.038 55.443 55.300 0.175 0.000 1.005 462 M CB -0.398 32.281 32.600 0.131 0.000 1.444 462 M HN 0.330 nan 8.290 nan 0.000 0.496 463 T N 2.064 116.707 114.554 0.147 0.000 2.597 463 T HA -0.166 4.180 4.350 -0.007 0.000 0.267 463 T C 1.890 176.673 174.700 0.138 0.000 1.053 463 T CA 1.548 63.720 62.100 0.119 0.000 1.165 463 T CB -0.317 68.605 68.868 0.090 0.000 0.863 463 T HN 0.366 nan 8.240 nan 0.000 0.427 464 L N 0.482 121.816 121.223 0.186 0.000 2.395 464 L HA 0.016 4.351 4.340 -0.007 0.000 0.218 464 L C 2.608 179.664 176.870 0.310 0.000 1.130 464 L CA 0.793 55.728 54.840 0.158 0.000 0.826 464 L CB -0.517 41.550 42.059 0.014 0.000 0.941 464 L HN 0.300 nan 8.230 nan 0.000 0.451 465 T N -1.316 113.466 114.554 0.380 0.000 3.035 465 T HA -0.041 4.305 4.350 -0.007 0.000 0.259 465 T C 1.556 176.390 174.700 0.224 0.000 1.078 465 T CA 0.724 63.033 62.100 0.349 0.000 1.132 465 T CB -0.186 68.811 68.868 0.215 0.000 0.900 465 T HN 0.375 nan 8.240 nan 0.000 0.480 466 N N 1.644 120.448 118.700 0.174 0.000 2.061 466 N HA -0.129 4.606 4.740 -0.007 0.000 0.193 466 N C 2.175 177.766 175.510 0.136 0.000 1.030 466 N CA 1.161 54.292 53.050 0.134 0.000 0.856 466 N CB -0.192 38.359 38.487 0.107 0.000 1.023 466 N HN 0.352 nan 8.380 nan 0.000 0.424 467 A N 0.462 123.360 122.820 0.131 0.000 1.972 467 A HA -0.146 4.170 4.320 -0.007 0.000 0.219 467 A C 2.398 180.076 177.584 0.157 0.000 1.169 467 A CA 1.062 53.169 52.037 0.117 0.000 0.635 467 A CB -0.824 18.224 19.000 0.080 0.000 0.810 467 A HN 0.491 nan 8.150 nan 0.000 0.446 468 C N -0.753 118.671 119.300 0.206 0.000 2.453 468 C HA -0.018 4.438 4.460 -0.007 0.000 0.277 468 C C 2.518 177.689 174.990 0.302 0.000 1.262 468 C CA 0.804 59.992 59.018 0.283 0.000 1.718 468 C CB -1.331 26.593 27.740 0.306 0.000 2.031 468 C HN 0.628 nan 8.230 nan 0.000 0.480 469 I N 1.682 122.384 120.570 0.219 0.000 2.226 469 I HA -0.206 3.960 4.170 -0.007 0.000 0.245 469 I C 2.801 179.043 176.117 0.208 0.000 1.100 469 I CA 1.601 63.013 61.300 0.187 0.000 1.374 469 I CB -0.575 37.505 38.000 0.133 0.000 1.057 469 I HN 0.286 nan 8.210 nan 0.000 0.413 470 A N 0.587 123.520 122.820 0.188 0.000 1.902 470 A HA -0.218 4.097 4.320 -0.007 0.000 0.217 470 A C 2.239 179.966 177.584 0.238 0.000 1.181 470 A CA 1.577 53.720 52.037 0.176 0.000 0.623 470 A CB -0.759 18.320 19.000 0.132 0.000 0.818 470 A HN 0.374 nan 8.150 nan 0.000 0.443 471 L N -0.423 120.971 121.223 0.284 0.000 2.109 471 L HA -0.040 4.296 4.340 -0.007 0.000 0.207 471 L C 2.621 179.899 176.870 0.680 0.000 1.086 471 L CA 2.344 57.411 54.840 0.378 0.000 0.760 471 L CB -0.698 41.446 42.059 0.141 0.000 0.910 471 L HN 0.360 nan 8.230 nan 0.000 0.437 472 S N -1.258 114.855 115.700 0.687 0.000 2.359 472 S HA -0.222 4.244 4.470 -0.007 0.000 0.224 472 S C 1.982 176.830 174.600 0.412 0.000 1.035 472 S CA 1.300 59.829 58.200 0.549 0.000 1.018 472 S CB -0.228 63.122 63.200 0.250 0.000 0.876 472 S HN 0.563 nan 8.310 nan 0.000 0.448 473 Q N 0.777 120.764 119.800 0.311 0.000 2.124 473 Q HA -0.019 4.317 4.340 -0.007 0.000 0.202 473 Q C 2.402 178.561 176.000 0.265 0.000 0.977 473 Q CA 1.144 57.089 55.803 0.238 0.000 0.850 473 Q CB -0.429 28.412 28.738 0.171 0.000 0.901 473 Q HN 0.587 nan 8.270 nan 0.000 0.429 474 R N -0.847 119.837 120.500 0.307 0.000 2.091 474 R HA -0.174 4.161 4.340 -0.007 0.000 0.238 474 R C 2.107 178.629 176.300 0.370 0.000 1.136 474 R CA 1.536 57.809 56.100 0.288 0.000 0.959 474 R CB -0.284 30.204 30.300 0.314 0.000 0.856 474 R HN 0.317 nan 8.270 nan 0.000 0.437 475 W N 0.681 122.195 121.300 0.357 0.000 2.379 475 W HA -0.043 4.613 4.660 -0.007 0.000 0.307 475 W C 2.017 178.706 176.519 0.284 0.000 1.200 475 W CA 0.655 58.142 57.345 0.236 0.000 1.297 475 W CB -0.275 29.252 29.460 0.112 0.000 1.140 475 W HN -0.007 nan 8.180 nan 0.000 0.507 476 I N -0.031 120.794 120.570 0.426 0.000 2.286 476 I HA -0.276 3.889 4.170 -0.007 0.000 0.248 476 I C 2.420 178.672 176.117 0.225 0.000 1.115 476 I CA 1.886 63.348 61.300 0.269 0.000 1.392 476 I CB -0.790 37.315 38.000 0.175 0.000 1.065 476 I HN 0.015 nan 8.210 nan 0.000 0.418 477 T N -1.434 113.250 114.554 0.217 0.000 3.081 477 T HA 0.352 4.697 4.350 -0.007 0.000 0.250 477 T C 0.866 175.666 174.700 0.167 0.000 1.100 477 T CA 0.007 62.200 62.100 0.155 0.000 1.038 477 T CB -0.248 68.688 68.868 0.113 0.000 0.962 477 T HN 0.193 nan 8.240 nan 0.000 0.516 478 A N 2.242 125.207 122.820 0.242 0.000 2.511 478 A HA 0.501 4.816 4.320 -0.007 0.000 0.242 478 A C 0.418 178.163 177.584 0.269 0.000 1.069 478 A CA -0.349 51.800 52.037 0.185 0.000 0.763 478 A CB 0.318 19.408 19.000 0.151 0.000 1.001 478 A HN 0.302 nan 8.150 nan 0.000 0.498 479 K N 0.989 121.462 120.400 0.121 0.000 2.210 479 K HA 0.219 4.535 4.320 -0.007 0.000 0.236 479 K C 1.122 177.765 176.600 0.072 0.000 1.016 479 K CA -0.570 55.799 56.287 0.137 0.000 0.913 479 K CB 0.564 33.103 32.500 0.065 0.000 1.141 479 K HN 0.875 nan 8.250 nan 0.000 0.462 480 E N 1.228 121.482 120.200 0.090 0.000 2.097 480 E HA -0.260 4.085 4.350 -0.007 0.000 0.196 480 E C 0.696 177.276 176.600 -0.032 0.000 1.000 480 E CA 2.097 58.519 56.400 0.036 0.000 0.804 480 E CB 0.054 29.781 29.700 0.045 0.000 0.740 480 E HN 0.586 nan 8.360 nan 0.000 0.454 481 D N -0.113 120.266 120.400 -0.034 0.000 2.371 481 D HA -0.149 4.486 4.640 -0.007 0.000 0.221 481 D C 0.781 177.013 176.300 -0.114 0.000 0.986 481 D CA 0.647 54.609 54.000 -0.063 0.000 0.899 481 D CB -0.159 40.612 40.800 -0.048 0.000 0.902 481 D HN 0.216 nan 8.370 nan 0.000 0.530 482 D N -0.013 120.300 120.400 -0.144 0.000 2.367 482 D HA 0.083 4.719 4.640 -0.007 0.000 0.207 482 D C 2.162 178.239 176.300 -0.370 0.000 1.034 482 D CA -0.043 53.802 54.000 -0.258 0.000 0.861 482 D CB 0.418 41.074 40.800 -0.240 0.000 0.943 482 D HN 0.283 nan 8.370 nan 0.000 0.515 483 L N 0.847 121.933 121.223 -0.228 0.000 2.131 483 L HA -0.160 4.175 4.340 -0.007 0.000 0.210 483 L C 2.163 178.946 176.870 -0.144 0.000 1.092 483 L CA 0.788 55.540 54.840 -0.146 0.000 0.759 483 L CB -0.416 41.581 42.059 -0.103 0.000 0.903 483 L HN -0.014 nan 8.230 nan 0.000 0.435 484 N N 0.042 118.643 118.700 -0.165 0.000 2.272 484 N HA -0.205 4.531 4.740 -0.007 0.000 0.185 484 N C 1.974 177.367 175.510 -0.196 0.000 1.014 484 N CA 1.390 54.357 53.050 -0.138 0.000 0.870 484 N CB 0.026 38.444 38.487 -0.116 0.000 0.975 484 N HN 0.345 nan 8.380 nan 0.000 0.433 485 S N -1.248 114.235 115.700 -0.361 0.000 2.428 485 S HA -0.015 4.451 4.470 -0.007 0.000 0.230 485 S C 0.460 174.802 174.600 -0.430 0.000 1.014 485 S CA 0.057 57.999 58.200 -0.429 0.000 0.957 485 S CB -0.597 62.267 63.200 -0.561 0.000 0.784 485 S HN 0.139 nan 8.310 nan 0.000 0.499 486 F N 2.895 122.691 119.950 -0.256 0.000 2.459 486 F HA 0.551 5.074 4.527 -0.007 0.000 0.346 486 F C 0.932 176.673 175.800 -0.098 0.000 1.128 486 F CA -0.648 57.226 58.000 -0.211 0.000 1.268 486 F CB 0.308 39.069 39.000 -0.399 0.000 1.161 486 F HN 0.228 nan 8.300 nan 0.000 0.583 487 N N 0.170 119.009 118.700 0.230 0.000 2.710 487 N HA 0.300 5.035 4.740 -0.007 0.000 0.257 487 N C 0.174 175.845 175.510 0.268 0.000 1.327 487 N CA 0.018 53.157 53.050 0.149 0.000 0.861 487 N CB 1.891 40.420 38.487 0.071 0.000 1.532 487 N HN 0.554 nan 8.380 nan 0.000 0.499 488 A N 0.837 123.766 122.820 0.183 0.000 2.032 488 A HA -0.181 4.135 4.320 -0.007 0.000 0.221 488 A C 1.886 179.528 177.584 0.095 0.000 1.165 488 A CA 2.776 54.919 52.037 0.177 0.000 0.645 488 A CB -1.165 17.882 19.000 0.078 0.000 0.807 488 A HN 0.857 nan 8.150 nan 0.000 0.453 489 T N -2.330 112.271 114.554 0.078 0.000 2.929 489 T HA -0.148 4.197 4.350 -0.007 0.000 0.271 489 T C 1.134 175.851 174.700 0.029 0.000 1.085 489 T CA 1.406 63.527 62.100 0.036 0.000 1.125 489 T CB -0.521 68.362 68.868 0.025 0.000 0.874 489 T HN 0.425 nan 8.240 nan 0.000 0.494 490 D N 1.633 122.083 120.400 0.083 0.000 2.221 490 D HA -0.021 4.615 4.640 -0.007 0.000 0.204 490 D C 1.684 177.926 176.300 -0.096 0.000 0.982 490 D CA 0.847 54.878 54.000 0.052 0.000 0.857 490 D CB -0.163 40.763 40.800 0.210 0.000 0.934 490 D HN 0.474 nan 8.370 nan 0.000 0.475 491 L N 0.366 121.493 121.223 -0.161 0.000 2.640 491 L HA 0.128 4.463 4.340 -0.007 0.000 0.230 491 L C 2.146 178.948 176.870 -0.113 0.000 1.123 491 L CA -0.087 54.621 54.840 -0.220 0.000 0.900 491 L CB -0.036 41.834 42.059 -0.316 0.000 1.146 491 L HN 0.009 nan 8.230 nan 0.000 0.484 492 K N -0.335 120.024 120.400 -0.068 0.000 2.147 492 K HA -0.140 4.176 4.320 -0.007 0.000 0.205 492 K C 0.430 177.005 176.600 -0.041 0.000 1.049 492 K CA 1.435 57.695 56.287 -0.044 0.000 0.936 492 K CB -0.026 32.459 32.500 -0.025 0.000 0.722 492 K HN 0.200 nan 8.250 nan 0.000 0.446 493 D N 0.917 121.293 120.400 -0.041 0.000 2.424 493 D HA 0.179 4.815 4.640 -0.007 0.000 0.220 493 D C -0.229 176.048 176.300 -0.039 0.000 1.150 493 D CA 0.045 54.025 54.000 -0.034 0.000 0.831 493 D CB 0.351 41.139 40.800 -0.021 0.000 0.981 493 D HN 0.189 nan 8.370 nan 0.000 0.500 494 L N 1.376 122.568 121.223 -0.052 0.000 2.295 494 L HA 0.238 4.574 4.340 -0.007 0.000 0.285 494 L C 1.002 177.844 176.870 -0.047 0.000 1.035 494 L CA -0.616 54.196 54.840 -0.047 0.000 0.806 494 L CB 1.696 43.718 42.059 -0.063 0.000 1.214 494 L HN -0.104 nan 8.230 nan 0.000 0.426 495 S N 0.513 116.188 115.700 -0.042 0.000 2.624 495 S HA 0.079 4.545 4.470 -0.007 0.000 0.263 495 S C 1.324 175.898 174.600 -0.043 0.000 1.287 495 S CA -0.131 58.044 58.200 -0.041 0.000 0.990 495 S CB 1.375 64.567 63.200 -0.013 0.000 0.950 495 S HN 0.752 nan 8.310 nan 0.000 0.561 496 S N 0.529 116.164 115.700 -0.109 0.000 2.387 496 S HA -0.275 4.191 4.470 -0.007 0.000 0.230 496 S C 1.495 176.018 174.600 -0.128 0.000 1.035 496 S CA 1.776 59.880 58.200 -0.161 0.000 1.014 496 S CB -1.353 61.696 63.200 -0.253 0.000 0.836 496 S HN 0.883 nan 8.310 nan 0.000 0.466 497 H N 1.480 120.577 119.070 0.045 0.000 2.387 497 H HA 0.052 4.604 4.556 -0.007 0.000 0.299 497 H C 2.556 178.043 175.328 0.266 0.000 1.090 497 H CA 1.825 57.982 56.048 0.182 0.000 1.332 497 H CB -0.278 29.618 29.762 0.224 0.000 1.386 497 H HN 0.527 nan 8.280 nan 0.000 0.516 498 Q N -0.132 119.801 119.800 0.222 0.000 2.123 498 Q HA -0.077 4.258 4.340 -0.007 0.000 0.199 498 Q C 1.825 177.953 176.000 0.213 0.000 0.966 498 Q CA 0.504 56.450 55.803 0.238 0.000 0.845 498 Q CB 0.175 28.959 28.738 0.077 0.000 0.907 498 Q HN 0.318 nan 8.270 nan 0.000 0.439 499 L N 1.156 122.443 121.223 0.106 0.000 2.042 499 L HA -0.201 4.135 4.340 -0.007 0.000 0.210 499 L C 2.077 178.999 176.870 0.085 0.000 1.076 499 L CA 1.702 56.587 54.840 0.076 0.000 0.749 499 L CB -1.435 40.604 42.059 -0.033 0.000 0.893 499 L HN 0.317 nan 8.230 nan 0.000 0.432 500 N N 0.150 118.890 118.700 0.066 0.000 2.120 500 N HA -0.240 4.496 4.740 -0.007 0.000 0.188 500 N C 1.833 177.389 175.510 0.078 0.000 1.024 500 N CA 1.453 54.531 53.050 0.046 0.000 0.852 500 N CB 0.067 38.605 38.487 0.084 0.000 1.003 500 N HN 0.226 nan 8.380 nan 0.000 0.424 501 E N -0.458 119.853 120.200 0.184 0.000 2.106 501 E HA -0.125 4.220 4.350 -0.007 0.000 0.192 501 E C 1.724 178.398 176.600 0.125 0.000 0.984 501 E CA 0.773 57.257 56.400 0.140 0.000 0.806 501 E CB -0.657 29.183 29.700 0.233 0.000 0.750 501 E HN 0.464 nan 8.360 nan 0.000 0.458 502 F N 0.691 120.676 119.950 0.058 0.000 2.095 502 F HA -0.167 4.356 4.527 -0.007 0.000 0.298 502 F C 1.726 177.522 175.800 -0.006 0.000 1.104 502 F CA 1.588 59.612 58.000 0.040 0.000 1.232 502 F CB -0.405 38.618 39.000 0.038 0.000 0.987 502 F HN 0.071 nan 8.300 nan 0.000 0.475 503 L N 0.015 121.034 121.223 -0.340 0.000 2.056 503 L HA -0.136 4.200 4.340 -0.007 0.000 0.207 503 L C 2.859 179.549 176.870 -0.300 0.000 1.078 503 L CA 1.101 55.671 54.840 -0.451 0.000 0.749 503 L CB -1.154 40.732 42.059 -0.288 0.000 0.901 503 L HN 0.287 nan 8.230 nan 0.000 0.433 504 A N -0.742 121.976 122.820 -0.171 0.000 1.902 504 A HA -0.226 4.089 4.320 -0.007 0.000 0.217 504 A C 2.258 179.762 177.584 -0.134 0.000 1.181 504 A CA 1.338 53.299 52.037 -0.128 0.000 0.623 504 A CB -0.403 18.552 19.000 -0.074 0.000 0.818 504 A HN 0.390 nan 8.150 nan 0.000 0.443 505 Q N -0.558 119.168 119.800 -0.124 0.000 2.084 505 Q HA -0.139 4.197 4.340 -0.007 0.000 0.202 505 Q C 2.203 178.125 176.000 -0.129 0.000 0.978 505 Q CA 2.137 57.887 55.803 -0.088 0.000 0.844 505 Q CB -0.871 27.853 28.738 -0.022 0.000 0.898 505 Q HN 0.696 nan 8.270 nan 0.000 0.426 506 T N 1.728 116.130 114.554 -0.253 0.000 2.857 506 T HA -0.092 4.254 4.350 -0.007 0.000 0.266 506 T C 1.874 176.463 174.700 -0.185 0.000 1.048 506 T CA 0.638 62.589 62.100 -0.249 0.000 1.139 506 T CB -0.230 68.356 68.868 -0.470 0.000 0.874 506 T HN 0.082 nan 8.240 nan 0.000 0.455 507 L N 1.410 122.512 121.223 -0.203 0.000 2.131 507 L HA -0.039 4.297 4.340 -0.007 0.000 0.210 507 L C 2.340 179.129 176.870 -0.134 0.000 1.092 507 L CA 1.652 56.386 54.840 -0.176 0.000 0.759 507 L CB -0.685 41.254 42.059 -0.200 0.000 0.903 507 L HN 0.232 nan 8.230 nan 0.000 0.435 508 Q N -0.905 118.827 119.800 -0.112 0.000 2.364 508 Q HA -0.174 4.161 4.340 -0.007 0.000 0.209 508 Q C 1.334 177.294 176.000 -0.068 0.000 0.977 508 Q CA 1.107 56.860 55.803 -0.082 0.000 0.885 508 Q CB 0.064 28.765 28.738 -0.061 0.000 0.941 508 Q HN 0.377 nan 8.270 nan 0.000 0.464 509 R N -0.782 119.676 120.500 -0.069 0.000 2.472 509 R HA 0.265 4.601 4.340 -0.007 0.000 0.279 509 R C -0.305 175.954 176.300 -0.068 0.000 0.953 509 R CA 0.019 56.087 56.100 -0.052 0.000 1.088 509 R CB 0.724 31.009 30.300 -0.025 0.000 1.197 509 R HN 0.040 nan 8.270 nan 0.000 0.536 510 A N 2.340 125.104 122.820 -0.094 0.000 2.445 510 A HA 0.373 4.688 4.320 -0.007 0.000 0.242 510 A C -1.868 175.654 177.584 -0.103 0.000 1.075 510 A CA -0.940 51.031 52.037 -0.111 0.000 0.777 510 A CB -0.252 18.664 19.000 -0.140 0.000 1.013 510 A HN 0.033 nan 8.150 nan 0.000 0.493 511 P HA 0.467 nan 4.420 nan 0.000 0.277 511 P C -0.977 176.253 177.300 -0.117 0.000 1.240 511 P CA -0.320 62.703 63.100 -0.129 0.000 0.798 511 P CB 0.734 32.351 31.700 -0.139 0.000 0.979 512 L N 2.976 124.124 121.223 -0.126 0.000 2.358 512 L HA 0.531 4.867 4.340 -0.007 0.000 0.268 512 L C -2.143 174.620 176.870 -0.179 0.000 1.032 512 L CA -2.198 52.558 54.840 -0.139 0.000 0.805 512 L CB 0.352 42.366 42.059 -0.074 0.000 1.253 512 L HN 0.283 nan 8.230 nan 0.000 0.452 513 P HA 0.002 nan 4.420 nan 0.000 0.266 513 P C 0.539 177.763 177.300 -0.126 0.000 1.195 513 P CA -0.245 62.721 63.100 -0.223 0.000 0.768 513 P CB 0.483 31.977 31.700 -0.343 0.000 0.838 514 L N 4.176 125.328 121.223 -0.119 0.000 2.043 514 L HA -0.134 4.202 4.340 -0.007 0.000 0.212 514 L C 2.198 178.956 176.870 -0.186 0.000 1.075 514 L CA 2.660 57.397 54.840 -0.172 0.000 0.752 514 L CB -1.585 40.385 42.059 -0.149 0.000 0.891 514 L HN 0.544 nan 8.230 nan 0.000 0.432 515 G N -2.337 106.429 108.800 -0.057 0.000 2.432 515 G HA2 -0.307 3.648 3.960 -0.007 0.000 0.219 515 G HA3 -0.307 3.648 3.960 -0.007 0.000 0.219 515 G C 1.285 176.243 174.900 0.097 0.000 1.135 515 G CA 1.031 46.128 45.100 -0.004 0.000 0.767 515 G HN 0.545 nan 8.290 nan 0.000 0.550 516 H N 0.335 119.407 119.070 0.003 0.000 2.321 516 H HA 0.016 4.568 4.556 -0.007 0.000 0.300 516 H C 2.628 177.971 175.328 0.026 0.000 1.087 516 H CA 0.886 57.026 56.048 0.154 0.000 1.319 516 H CB -0.108 29.781 29.762 0.212 0.000 1.379 516 H HN 0.213 nan 8.280 nan 0.000 0.501 517 I N 0.862 121.438 120.570 0.010 0.000 2.315 517 I HA -0.189 3.977 4.170 -0.007 0.000 0.248 517 I C 1.992 177.954 176.117 -0.258 0.000 1.117 517 I CA 1.166 62.404 61.300 -0.104 0.000 1.404 517 I CB -0.839 37.049 38.000 -0.186 0.000 1.071 517 I HN 0.225 nan 8.210 nan 0.000 0.419 518 K N 0.314 120.391 120.400 -0.538 0.000 2.057 518 K HA -0.216 4.100 4.320 -0.007 0.000 0.207 518 K C 2.244 178.735 176.600 -0.182 0.000 1.049 518 K CA 1.298 57.212 56.287 -0.622 0.000 0.931 518 K CB -0.151 32.013 32.500 -0.560 0.000 0.714 518 K HN 0.024 nan 8.250 nan 0.000 0.440 519 R N 1.316 121.773 120.500 -0.071 0.000 2.096 519 R HA -0.034 4.302 4.340 -0.007 0.000 0.235 519 R C 2.087 178.362 176.300 -0.040 0.000 1.127 519 R CA 1.393 57.508 56.100 0.024 0.000 0.968 519 R CB -0.335 30.055 30.300 0.149 0.000 0.861 519 R HN 0.165 nan 8.270 nan 0.000 0.440 520 M N -0.125 119.370 119.600 -0.175 0.000 2.108 520 M HA -0.229 4.247 4.480 -0.007 0.000 0.261 520 M C 2.053 178.105 176.300 -0.413 0.000 1.066 520 M CA 2.096 57.067 55.300 -0.548 0.000 1.107 520 M CB -0.116 32.164 32.600 -0.533 0.000 1.356 520 M HN 0.195 nan 8.290 nan 0.000 0.406 521 Q N 0.664 120.453 119.800 -0.018 0.000 2.079 521 Q HA -0.228 4.108 4.340 -0.007 0.000 0.200 521 Q C 1.680 177.667 176.000 -0.021 0.000 0.974 521 Q CA 2.309 58.167 55.803 0.091 0.000 0.840 521 Q CB -0.385 28.722 28.738 0.615 0.000 0.898 521 Q HN 0.665 nan 8.270 nan 0.000 0.430 522 E N -0.852 119.339 120.200 -0.015 0.000 2.085 522 E HA -0.168 4.177 4.350 -0.007 0.000 0.194 522 E C 1.663 178.215 176.600 -0.081 0.000 0.994 522 E CA 2.002 58.390 56.400 -0.019 0.000 0.801 522 E CB 0.056 29.752 29.700 -0.007 0.000 0.743 522 E HN 0.384 nan 8.360 nan 0.000 0.453 523 V N -2.160 117.639 119.914 -0.191 0.000 3.125 523 V HA 0.035 4.151 4.120 -0.007 0.000 0.249 523 V C 1.409 177.409 176.094 -0.156 0.000 1.113 523 V CA 0.506 62.687 62.300 -0.199 0.000 1.106 523 V CB -0.381 31.302 31.823 -0.232 0.000 0.768 523 V HN 0.184 nan 8.190 nan 0.000 0.468 524 Y N 0.569 120.638 120.300 -0.384 0.000 2.462 524 Y HA 0.391 4.936 4.550 -0.008 0.000 0.253 524 Y C 1.335 176.865 175.900 -0.617 0.000 1.095 524 Y CA -0.752 56.951 58.100 -0.661 0.000 1.283 524 Y CB -0.963 36.661 38.460 -1.393 0.000 1.138 524 Y HN 0.483 nan 8.280 nan 0.000 0.522 525 N N 0.280 118.793 118.700 -0.312 0.000 2.714 525 N HA -0.246 4.489 4.740 -0.007 0.000 0.253 525 N C -0.058 175.359 175.510 -0.155 0.000 1.024 525 N CA -0.125 52.831 53.050 -0.157 0.000 0.726 525 N CB -0.926 37.525 38.487 -0.059 0.000 0.908 525 N HN 0.066 nan 8.380 nan 0.000 0.542 526 F N 0.498 120.191 119.950 -0.427 0.000 2.365 526 F HA -0.033 4.490 4.527 -0.007 0.000 0.300 526 F C 2.225 177.786 175.800 -0.399 0.000 1.090 526 F CA 0.609 58.185 58.000 -0.707 0.000 1.408 526 F CB -0.423 37.530 39.000 -1.745 0.000 1.060 526 F HN 0.288 nan 8.300 nan 0.000 0.534 527 N N 0.341 119.110 118.700 0.115 0.000 2.272 527 N HA -0.141 4.594 4.740 -0.007 0.000 0.185 527 N C 1.919 177.507 175.510 0.129 0.000 1.014 527 N CA 1.171 54.385 53.050 0.274 0.000 0.870 527 N CB -0.416 38.226 38.487 0.258 0.000 0.975 527 N HN 0.250 nan 8.380 nan 0.000 0.433 528 A N 0.107 122.969 122.820 0.071 0.000 2.208 528 A HA 0.145 4.460 4.320 -0.007 0.000 0.209 528 A C 0.908 178.512 177.584 0.033 0.000 1.161 528 A CA -0.060 52.003 52.037 0.043 0.000 0.782 528 A CB -0.076 18.940 19.000 0.026 0.000 0.816 528 A HN 0.139 nan 8.150 nan 0.000 0.477 529 I N 1.072 121.664 120.570 0.037 0.000 2.371 529 I HA 0.089 4.255 4.170 -0.007 0.000 0.290 529 I C 0.230 176.352 176.117 0.008 0.000 1.028 529 I CA -0.447 60.861 61.300 0.013 0.000 1.345 529 I CB 0.939 38.933 38.000 -0.011 0.000 1.407 529 I HN 0.162 nan 8.210 nan 0.000 0.501 530 N N 3.736 122.435 118.700 -0.002 0.000 2.325 530 N HA -0.038 4.698 4.740 -0.007 0.000 0.182 530 N C 0.598 176.099 175.510 -0.015 0.000 1.088 530 N CA 0.164 53.211 53.050 -0.005 0.000 0.879 530 N CB -0.020 38.466 38.487 -0.001 0.000 0.983 530 N HN 0.556 nan 8.380 nan 0.000 0.471 531 N N 2.102 120.789 118.700 -0.022 0.000 2.315 531 N HA -0.086 4.650 4.740 -0.007 0.000 0.270 531 N C 1.194 176.676 175.510 -0.046 0.000 1.329 531 N CA 0.225 53.260 53.050 -0.024 0.000 0.860 531 N CB 0.729 39.191 38.487 -0.041 0.000 1.095 531 N HN 0.168 nan 8.380 nan 0.000 0.487 532 S N 3.661 119.337 115.700 -0.040 0.000 2.382 532 S HA -0.135 4.331 4.470 -0.007 0.000 0.228 532 S C 1.286 175.694 174.600 -0.320 0.000 1.027 532 S CA 0.732 58.823 58.200 -0.181 0.000 0.991 532 S CB -0.043 63.124 63.200 -0.055 0.000 0.823 532 S HN 0.622 nan 8.310 nan 0.000 0.469 533 E N 1.471 121.639 120.200 -0.052 0.000 2.047 533 E HA -0.007 4.339 4.350 -0.007 0.000 0.191 533 E C 2.192 178.812 176.600 0.034 0.000 0.987 533 E CA 1.185 57.628 56.400 0.072 0.000 0.799 533 E CB -0.439 29.362 29.700 0.170 0.000 0.752 533 E HN 0.611 nan 8.360 nan 0.000 0.449 534 I N 0.708 121.259 120.570 -0.030 0.000 2.179 534 I HA -0.264 3.902 4.170 -0.007 0.000 0.242 534 I C 2.853 178.930 176.117 -0.067 0.000 1.088 534 I CA 1.076 62.323 61.300 -0.088 0.000 1.357 534 I CB -0.257 37.656 38.000 -0.145 0.000 1.051 534 I HN 0.016 nan 8.210 nan 0.000 0.409 535 R N 0.612 121.083 120.500 -0.049 0.000 2.081 535 R HA -0.237 4.099 4.340 -0.007 0.000 0.235 535 R C 2.448 178.747 176.300 -0.002 0.000 1.131 535 R CA 1.726 57.841 56.100 0.024 0.000 0.960 535 R CB -0.417 29.877 30.300 -0.010 0.000 0.856 535 R HN 0.248 nan 8.270 nan 0.000 0.436 536 F N 1.475 121.248 119.950 -0.295 0.000 2.065 536 F HA -0.231 4.291 4.527 -0.008 0.000 0.298 536 F C 2.097 177.809 175.800 -0.146 0.000 1.112 536 F CA 1.860 59.671 58.000 -0.315 0.000 1.212 536 F CB -0.284 38.373 39.000 -0.572 0.000 0.975 536 F HN -0.072 nan 8.300 nan 0.000 0.476 537 R N -0.468 119.836 120.500 -0.326 0.000 2.092 537 R HA -0.211 4.125 4.340 -0.007 0.000 0.231 537 R C 2.417 178.577 176.300 -0.232 0.000 1.119 537 R CA 1.577 57.431 56.100 -0.411 0.000 0.970 537 R CB -1.133 29.041 30.300 -0.209 0.000 0.864 537 R HN 0.667 nan 8.270 nan 0.000 0.440 538 W N 1.684 122.800 121.300 -0.307 0.000 2.355 538 W HA -0.199 4.457 4.660 -0.007 0.000 0.309 538 W C 1.301 177.725 176.519 -0.159 0.000 1.206 538 W CA 1.192 58.406 57.345 -0.219 0.000 1.284 538 W CB -0.159 29.192 29.460 -0.182 0.000 1.145 538 W HN 0.066 nan 8.180 nan 0.000 0.502 539 L N 0.667 121.688 121.223 -0.337 0.000 2.093 539 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 539 L C 2.862 179.494 176.870 -0.397 0.000 1.085 539 L CA 1.215 55.786 54.840 -0.449 0.000 0.755 539 L CB -0.888 41.012 42.059 -0.265 0.000 0.904 539 L HN -0.057 nan 8.230 nan 0.000 0.435 540 R N -0.107 120.150 120.500 -0.404 0.000 2.091 540 R HA -0.199 4.136 4.340 -0.007 0.000 0.238 540 R C 2.253 178.356 176.300 -0.328 0.000 1.136 540 R CA 1.386 57.257 56.100 -0.381 0.000 0.959 540 R CB -0.598 29.393 30.300 -0.514 0.000 0.856 540 R HN 0.197 nan 8.270 nan 0.000 0.437 541 L N 0.667 121.694 121.223 -0.328 0.000 2.046 541 L HA -0.188 4.147 4.340 -0.007 0.000 0.208 541 L C 2.172 178.854 176.870 -0.314 0.000 1.077 541 L CA 1.683 56.359 54.840 -0.274 0.000 0.747 541 L CB -0.479 41.469 42.059 -0.184 0.000 0.896 541 L HN 0.183 nan 8.230 nan 0.000 0.432 542 C N -0.543 118.487 119.300 -0.449 0.000 2.453 542 C HA -0.113 4.342 4.460 -0.007 0.000 0.277 542 C C 2.690 177.528 174.990 -0.253 0.000 1.262 542 C CA 0.493 59.291 59.018 -0.367 0.000 1.718 542 C CB -0.860 26.556 27.740 -0.539 0.000 2.031 542 C HN 0.552 nan 8.230 nan 0.000 0.480 543 I N 0.762 121.161 120.570 -0.285 0.000 2.252 543 I HA -0.170 3.995 4.170 -0.007 0.000 0.245 543 I C 2.546 178.410 176.117 -0.422 0.000 1.102 543 I CA 1.607 62.739 61.300 -0.281 0.000 1.385 543 I CB -1.596 36.314 38.000 -0.150 0.000 1.064 543 I HN 0.515 nan 8.210 nan 0.000 0.414 544 Q N 0.196 119.809 119.800 -0.311 0.000 2.226 544 Q HA -0.101 4.234 4.340 -0.007 0.000 0.204 544 Q C 1.894 177.709 176.000 -0.309 0.000 0.975 544 Q CA 1.379 57.012 55.803 -0.283 0.000 0.866 544 Q CB -0.066 28.546 28.738 -0.210 0.000 0.915 544 Q HN 0.374 nan 8.270 nan 0.000 0.440 545 S N 0.262 115.784 115.700 -0.297 0.000 2.605 545 S HA 0.053 4.518 4.470 -0.007 0.000 0.217 545 S C -0.119 174.308 174.600 -0.289 0.000 0.958 545 S CA -0.022 58.028 58.200 -0.250 0.000 0.919 545 S CB 0.341 63.426 63.200 -0.192 0.000 0.780 545 S HN 0.216 nan 8.310 nan 0.000 0.507 546 K N -0.294 119.788 120.400 -0.530 0.000 3.251 546 K HA -0.143 4.173 4.320 -0.007 0.000 0.282 546 K C -0.894 175.631 176.600 -0.125 0.000 1.201 546 K CA 0.463 56.290 56.287 -0.766 0.000 0.827 546 K CB -1.990 30.284 32.500 -0.377 0.000 1.286 546 K HN 0.536 nan 8.250 nan 0.000 0.503 547 W N 3.103 124.253 121.300 -0.250 0.000 2.416 547 W HA 0.214 4.869 4.660 -0.008 0.000 0.318 547 W C 1.124 177.707 176.519 0.108 0.000 1.150 547 W CA -0.863 56.451 57.345 -0.052 0.000 1.392 547 W CB 0.009 29.392 29.460 -0.129 0.000 1.311 547 W HN 0.151 nan 8.180 nan 0.000 0.436 548 E N 1.973 122.426 120.200 0.423 0.000 2.204 548 E HA -0.242 4.103 4.350 -0.007 0.000 0.195 548 E C 1.090 177.639 176.600 -0.085 0.000 0.990 548 E CA 1.562 58.087 56.400 0.209 0.000 0.821 548 E CB 0.267 30.059 29.700 0.152 0.000 0.750 548 E HN 0.399 nan 8.360 nan 0.000 0.477 549 D N 0.539 120.711 120.400 -0.380 0.000 2.221 549 D HA -0.141 4.495 4.640 -0.007 0.000 0.204 549 D C 1.618 177.565 176.300 -0.588 0.000 0.982 549 D CA 1.206 54.844 54.000 -0.603 0.000 0.857 549 D CB -0.120 40.041 40.800 -1.065 0.000 0.934 549 D HN 0.200 nan 8.370 nan 0.000 0.475 550 A N -0.223 122.240 122.820 -0.596 0.000 2.208 550 A HA 0.062 4.378 4.320 -0.007 0.000 0.209 550 A C 2.090 179.542 177.584 -0.220 0.000 1.161 550 A CA 0.033 51.819 52.037 -0.418 0.000 0.782 550 A CB -0.415 18.343 19.000 -0.404 0.000 0.816 550 A HN 0.159 nan 8.150 nan 0.000 0.477 551 I N 0.885 121.374 120.570 -0.135 0.000 2.127 551 I HA -0.172 3.994 4.170 -0.007 0.000 0.241 551 I C -0.302 175.749 176.117 -0.109 0.000 1.075 551 I CA 1.589 62.843 61.300 -0.076 0.000 1.334 551 I CB -0.982 36.987 38.000 -0.053 0.000 1.040 551 I HN 0.235 nan 8.210 nan 0.000 0.405 552 P HA -0.137 nan 4.420 nan 0.000 0.218 552 P C 1.941 179.176 177.300 -0.108 0.000 1.149 552 P CA 1.510 64.550 63.100 -0.100 0.000 0.817 552 P CB -0.060 31.587 31.700 -0.089 0.000 0.785 553 L N -0.512 120.633 121.223 -0.131 0.000 2.046 553 L HA -0.119 4.217 4.340 -0.007 0.000 0.208 553 L C 2.747 179.542 176.870 -0.125 0.000 1.077 553 L CA 1.739 56.507 54.840 -0.120 0.000 0.747 553 L CB -1.290 40.688 42.059 -0.136 0.000 0.896 553 L HN -0.047 nan 8.230 nan 0.000 0.432 554 A N 0.015 122.745 122.820 -0.149 0.000 1.929 554 A HA -0.081 4.235 4.320 -0.007 0.000 0.216 554 A C 2.261 179.724 177.584 -0.201 0.000 1.176 554 A CA 1.006 52.947 52.037 -0.160 0.000 0.628 554 A CB -0.546 18.359 19.000 -0.158 0.000 0.816 554 A HN 0.315 nan 8.150 nan 0.000 0.444 555 L N -0.372 120.733 121.223 -0.197 0.000 2.046 555 L HA -0.208 4.128 4.340 -0.007 0.000 0.208 555 L C 2.629 179.376 176.870 -0.207 0.000 1.077 555 L CA 1.962 56.656 54.840 -0.243 0.000 0.747 555 L CB -0.355 41.611 42.059 -0.154 0.000 0.896 555 L HN 0.487 nan 8.230 nan 0.000 0.432 556 K N 0.374 120.695 120.400 -0.133 0.000 2.002 556 K HA -0.246 4.070 4.320 -0.007 0.000 0.209 556 K C 2.260 178.805 176.600 -0.092 0.000 1.048 556 K CA 1.748 57.981 56.287 -0.090 0.000 0.930 556 K CB -0.144 32.320 32.500 -0.061 0.000 0.714 556 K HN 0.150 nan 8.250 nan 0.000 0.438 557 M N 0.401 119.943 119.600 -0.096 0.000 2.159 557 M HA -0.141 4.335 4.480 -0.007 0.000 0.263 557 M C 1.984 178.237 176.300 -0.079 0.000 1.063 557 M CA 1.794 57.050 55.300 -0.073 0.000 1.110 557 M CB -0.118 32.441 32.600 -0.070 0.000 1.374 557 M HN 0.299 nan 8.290 nan 0.000 0.411 558 A N -0.417 122.299 122.820 -0.172 0.000 2.019 558 A HA -0.153 4.163 4.320 -0.007 0.000 0.219 558 A C 2.066 179.574 177.584 -0.126 0.000 1.164 558 A CA 2.144 54.040 52.037 -0.235 0.000 0.644 558 A CB -0.976 17.598 19.000 -0.710 0.000 0.805 558 A HN 0.709 nan 8.150 nan 0.000 0.449 559 T N -3.955 110.505 114.554 -0.156 0.000 3.000 559 T HA 0.160 4.505 4.350 -0.007 0.000 0.248 559 T C 1.393 176.066 174.700 -0.044 0.000 1.034 559 T CA 0.688 62.700 62.100 -0.147 0.000 1.060 559 T CB -0.072 68.550 68.868 -0.410 0.000 0.983 559 T HN 0.494 nan 8.240 nan 0.000 0.482 560 E N 1.240 121.426 120.200 -0.023 0.000 2.427 560 E HA 0.039 4.385 4.350 -0.007 0.000 0.196 560 E C 0.558 177.181 176.600 0.038 0.000 1.028 560 E CA 0.460 56.871 56.400 0.019 0.000 0.864 560 E CB 0.104 29.811 29.700 0.010 0.000 0.813 560 E HN 0.755 nan 8.360 nan 0.000 0.514 561 Q N -2.106 117.720 119.800 0.043 0.000 2.544 561 Q HA 0.548 4.883 4.340 -0.007 0.000 0.291 561 Q C 0.165 176.205 176.000 0.067 0.000 1.068 561 Q CA -0.824 55.019 55.803 0.066 0.000 0.785 561 Q CB 1.176 29.969 28.738 0.092 0.000 1.481 561 Q HN -0.058 nan 8.270 nan 0.000 0.430 562 G N -0.276 108.555 108.800 0.051 0.000 3.979 562 G HA2 0.118 4.073 3.960 -0.007 0.000 0.287 562 G HA3 0.118 4.073 3.960 -0.007 0.000 0.287 562 G C -0.548 174.294 174.900 -0.097 0.000 1.011 562 G CA -0.530 44.579 45.100 0.015 0.000 0.818 562 G HN 0.435 nan 8.290 nan 0.000 0.470 563 R N 0.857 121.294 120.500 -0.104 0.000 2.421 563 R HA 0.234 4.570 4.340 -0.007 0.000 0.305 563 R C 1.433 177.534 176.300 -0.331 0.000 1.039 563 R CA -0.261 55.674 56.100 -0.276 0.000 1.003 563 R CB 0.275 30.386 30.300 -0.315 0.000 0.959 563 R HN 0.156 nan 8.270 nan 0.000 0.427 564 M N 3.509 122.861 119.600 -0.413 0.000 2.279 564 M HA -0.200 4.275 4.480 -0.007 0.000 0.264 564 M C 2.006 178.152 176.300 -0.257 0.000 1.062 564 M CA 1.584 56.705 55.300 -0.298 0.000 1.099 564 M CB -0.179 32.212 32.600 -0.349 0.000 1.394 564 M HN 0.634 nan 8.290 nan 0.000 0.426 565 K N 0.313 120.472 120.400 -0.401 0.000 2.127 565 K HA -0.202 4.113 4.320 -0.007 0.000 0.208 565 K C 1.311 177.555 176.600 -0.594 0.000 1.047 565 K CA 1.660 57.643 56.287 -0.507 0.000 0.927 565 K CB 0.080 32.107 32.500 -0.788 0.000 0.716 565 K HN 0.188 nan 8.250 nan 0.000 0.450 566 F N -0.597 119.041 119.950 -0.520 0.000 2.419 566 F HA 0.102 4.625 4.527 -0.007 0.000 0.283 566 F C 2.474 178.197 175.800 -0.127 0.000 1.044 566 F CA 0.510 58.141 58.000 -0.616 0.000 1.376 566 F CB -0.930 37.809 39.000 -0.435 0.000 1.131 566 F HN -0.111 nan 8.300 nan 0.000 0.585 567 T N 0.679 115.296 114.554 0.104 0.000 2.746 567 T HA -0.127 4.218 4.350 -0.007 0.000 0.267 567 T C 2.162 177.002 174.700 0.234 0.000 1.039 567 T CA 1.374 63.569 62.100 0.159 0.000 1.142 567 T CB -0.156 68.801 68.868 0.148 0.000 0.866 567 T HN 0.102 nan 8.240 nan 0.000 0.444 568 R N 0.702 121.282 120.500 0.134 0.000 2.070 568 R HA -0.057 4.279 4.340 -0.007 0.000 0.233 568 R C -0.499 175.897 176.300 0.161 0.000 1.137 568 R CA 1.523 57.700 56.100 0.129 0.000 0.945 568 R CB -1.280 29.042 30.300 0.037 0.000 0.845 568 R HN 0.349 nan 8.270 nan 0.000 0.430 569 P HA -0.075 nan 4.420 nan 0.000 0.219 569 P C 1.078 178.483 177.300 0.176 0.000 1.150 569 P CA 1.026 64.245 63.100 0.198 0.000 0.814 569 P CB 0.047 31.948 31.700 0.335 0.000 0.787 570 L N -2.384 118.968 121.223 0.216 0.000 2.017 570 L HA -0.166 4.169 4.340 -0.007 0.000 0.208 570 L C 2.303 179.168 176.870 -0.009 0.000 1.073 570 L CA 1.500 56.375 54.840 0.060 0.000 0.745 570 L CB -0.981 41.082 42.059 0.007 0.000 0.894 570 L HN -0.097 nan 8.230 nan 0.000 0.432 571 F N 0.419 120.387 119.950 0.031 0.000 2.126 571 F HA -0.254 4.269 4.527 -0.007 0.000 0.299 571 F C 2.653 178.446 175.800 -0.012 0.000 1.096 571 F CA 1.572 59.569 58.000 -0.005 0.000 1.255 571 F CB -0.366 38.614 39.000 -0.033 0.000 0.997 571 F HN -0.058 nan 8.300 nan 0.000 0.479 572 K N -0.016 120.493 120.400 0.183 0.000 2.057 572 K HA -0.178 4.138 4.320 -0.007 0.000 0.206 572 K C 1.713 178.360 176.600 0.079 0.000 1.050 572 K CA 1.689 58.035 56.287 0.099 0.000 0.935 572 K CB -0.198 32.335 32.500 0.056 0.000 0.715 572 K HN 0.118 nan 8.250 nan 0.000 0.439 573 D N 0.783 121.215 120.400 0.054 0.000 2.117 573 D HA -0.137 4.498 4.640 -0.007 0.000 0.197 573 D C 1.881 178.228 176.300 0.079 0.000 0.987 573 D CA 0.919 54.934 54.000 0.025 0.000 0.829 573 D CB -0.115 40.662 40.800 -0.038 0.000 0.961 573 D HN 0.144 nan 8.370 nan 0.000 0.460 574 L N 0.434 121.703 121.223 0.077 0.000 2.083 574 L HA -0.119 4.217 4.340 -0.007 0.000 0.209 574 L C 2.405 179.364 176.870 0.148 0.000 1.083 574 L CA 1.078 55.982 54.840 0.107 0.000 0.752 574 L CB -0.334 41.734 42.059 0.016 0.000 0.899 574 L HN -0.017 nan 8.230 nan 0.000 0.433 575 A N -0.212 122.697 122.820 0.148 0.000 1.969 575 A HA -0.056 4.259 4.320 -0.007 0.000 0.218 575 A C 2.439 180.198 177.584 0.291 0.000 1.169 575 A CA 1.450 53.606 52.037 0.199 0.000 0.635 575 A CB -0.515 18.574 19.000 0.148 0.000 0.810 575 A HN 0.379 nan 8.150 nan 0.000 0.445 576 A N -1.568 121.366 122.820 0.190 0.000 2.067 576 A HA 0.244 4.560 4.320 -0.007 0.000 0.217 576 A C 0.682 178.391 177.584 0.208 0.000 1.156 576 A CA 0.178 52.305 52.037 0.149 0.000 0.683 576 A CB -0.289 18.758 19.000 0.078 0.000 0.808 576 A HN 0.439 nan 8.150 nan 0.000 0.455 577 F N 2.830 122.806 119.950 0.043 0.000 2.413 577 F HA 0.192 4.714 4.527 -0.008 0.000 0.359 577 F C 1.293 177.126 175.800 0.055 0.000 1.122 577 F CA -1.842 56.174 58.000 0.027 0.000 1.160 577 F CB 0.317 39.321 39.000 0.006 0.000 1.146 577 F HN 0.449 nan 8.300 nan 0.000 0.514 578 D N 4.460 124.983 120.400 0.206 0.000 2.149 578 D HA -0.253 4.383 4.640 -0.007 0.000 0.194 578 D C 1.153 177.338 176.300 -0.192 0.000 1.001 578 D CA 1.280 55.281 54.000 0.001 0.000 0.849 578 D CB 0.045 40.858 40.800 0.022 0.000 0.939 578 D HN 0.380 nan 8.370 nan 0.000 0.449 579 K N 0.486 120.521 120.400 -0.609 0.000 2.211 579 K HA -0.035 4.281 4.320 -0.007 0.000 0.203 579 K C 2.313 178.616 176.600 -0.495 0.000 1.050 579 K CA 1.178 57.074 56.287 -0.652 0.000 0.945 579 K CB -0.134 31.778 32.500 -0.980 0.000 0.732 579 K HN 0.411 nan 8.250 nan 0.000 0.451 580 S N -1.304 114.091 115.700 -0.509 0.000 2.523 580 S HA 0.011 4.477 4.470 -0.007 0.000 0.217 580 S C 1.665 176.235 174.600 -0.050 0.000 0.996 580 S CA -0.065 58.010 58.200 -0.208 0.000 0.921 580 S CB -0.088 63.038 63.200 -0.125 0.000 0.829 580 S HN 0.362 nan 8.310 nan 0.000 0.495 581 H N 2.675 121.696 119.070 -0.081 0.000 2.289 581 H HA -0.129 4.422 4.556 -0.008 0.000 0.296 581 H C 1.351 176.687 175.328 0.013 0.000 1.091 581 H CA 2.542 58.587 56.048 -0.005 0.000 1.274 581 H CB -0.360 29.400 29.762 -0.002 0.000 1.364 581 H HN 0.281 nan 8.280 nan 0.000 0.490 582 D N 0.001 120.412 120.400 0.017 0.000 2.117 582 D HA -0.137 4.499 4.640 -0.007 0.000 0.197 582 D C 2.296 178.569 176.300 -0.045 0.000 0.987 582 D CA 1.254 55.245 54.000 -0.015 0.000 0.829 582 D CB -0.326 40.507 40.800 0.054 0.000 0.961 582 D HN 0.611 nan 8.370 nan 0.000 0.460 583 Q N 0.352 120.134 119.800 -0.030 0.000 2.124 583 Q HA -0.065 4.271 4.340 -0.007 0.000 0.202 583 Q C 2.214 178.234 176.000 0.033 0.000 0.977 583 Q CA 1.405 57.206 55.803 -0.004 0.000 0.850 583 Q CB -0.120 28.607 28.738 -0.019 0.000 0.901 583 Q HN 0.226 nan 8.270 nan 0.000 0.429 584 A N 0.391 123.219 122.820 0.013 0.000 1.877 584 A HA -0.156 4.160 4.320 -0.007 0.000 0.216 584 A C 2.347 180.040 177.584 0.181 0.000 1.186 584 A CA 1.482 53.600 52.037 0.134 0.000 0.620 584 A CB -0.770 18.289 19.000 0.098 0.000 0.822 584 A HN 0.215 nan 8.150 nan 0.000 0.443 585 V N -0.028 119.874 119.914 -0.020 0.000 2.295 585 V HA -0.257 3.859 4.120 -0.007 0.000 0.246 585 V C 2.639 178.792 176.094 0.099 0.000 1.049 585 V CA 2.204 64.504 62.300 0.001 0.000 1.024 585 V CB -0.824 30.924 31.823 -0.126 0.000 0.648 585 V HN 0.508 nan 8.190 nan 0.000 0.447 586 R N -0.364 120.176 120.500 0.066 0.000 2.096 586 R HA -0.143 4.193 4.340 -0.007 0.000 0.235 586 R C 2.394 178.768 176.300 0.124 0.000 1.127 586 R CA 1.907 58.051 56.100 0.073 0.000 0.968 586 R CB -0.630 29.698 30.300 0.047 0.000 0.861 586 R HN 0.504 nan 8.270 nan 0.000 0.440 587 T N 0.219 114.891 114.554 0.197 0.000 2.777 587 T HA -0.178 4.168 4.350 -0.007 0.000 0.266 587 T C 1.414 176.341 174.700 0.379 0.000 1.040 587 T CA 1.262 63.547 62.100 0.308 0.000 1.141 587 T CB -0.360 68.687 68.868 0.299 0.000 0.868 587 T HN 0.316 nan 8.240 nan 0.000 0.444 588 Y N 1.981 122.380 120.300 0.166 0.000 2.145 588 Y HA -0.178 4.368 4.550 -0.007 0.000 0.286 588 Y C 2.504 178.401 175.900 -0.004 0.000 1.145 588 Y CA 1.409 59.459 58.100 -0.083 0.000 1.148 588 Y CB -0.538 37.697 38.460 -0.376 0.000 0.981 588 Y HN 0.206 nan 8.280 nan 0.000 0.507 589 Q N 0.067 119.798 119.800 -0.115 0.000 2.096 589 Q HA -0.240 4.096 4.340 -0.007 0.000 0.204 589 Q C 2.132 178.028 176.000 -0.172 0.000 0.982 589 Q CA 2.191 57.879 55.803 -0.193 0.000 0.850 589 Q CB -0.184 28.535 28.738 -0.032 0.000 0.901 589 Q HN 0.646 nan 8.270 nan 0.000 0.422 590 E N -0.804 119.357 120.200 -0.065 0.000 2.152 590 E HA -0.152 4.193 4.350 -0.007 0.000 0.192 590 E C 1.470 177.963 176.600 -0.179 0.000 0.983 590 E CA 0.847 57.190 56.400 -0.096 0.000 0.818 590 E CB 0.091 29.757 29.700 -0.057 0.000 0.758 590 E HN 0.473 nan 8.360 nan 0.000 0.467 591 H N -0.114 118.894 119.070 -0.105 0.000 2.562 591 H HA 0.102 4.653 4.556 -0.007 0.000 0.267 591 H C 1.742 176.977 175.328 -0.156 0.000 0.959 591 H CA 0.518 56.521 56.048 -0.075 0.000 1.204 591 H CB 0.330 30.107 29.762 0.024 0.000 1.430 591 H HN -0.062 nan 8.280 nan 0.000 0.545 592 K N 1.065 121.318 120.400 -0.244 0.000 2.059 592 K HA -0.223 4.092 4.320 -0.007 0.000 0.212 592 K C 2.161 178.668 176.600 -0.155 0.000 1.050 592 K CA 1.453 57.523 56.287 -0.363 0.000 0.927 592 K CB -0.184 31.921 32.500 -0.658 0.000 0.714 592 K HN 0.299 nan 8.250 nan 0.000 0.447 593 A N 0.458 123.203 122.820 -0.124 0.000 2.019 593 A HA -0.109 4.206 4.320 -0.007 0.000 0.219 593 A C 1.837 179.402 177.584 -0.032 0.000 1.164 593 A CA 1.927 53.920 52.037 -0.073 0.000 0.644 593 A CB -0.333 18.624 19.000 -0.071 0.000 0.805 593 A HN 0.531 nan 8.150 nan 0.000 0.449 594 S N -1.834 113.859 115.700 -0.011 0.000 2.568 594 S HA 0.495 4.960 4.470 -0.007 0.000 0.232 594 S C 0.419 175.063 174.600 0.074 0.000 0.975 594 S CA -0.460 57.760 58.200 0.035 0.000 0.949 594 S CB -0.301 62.922 63.200 0.037 0.000 0.829 594 S HN 0.407 nan 8.310 nan 0.000 0.479 595 M N 2.204 121.840 119.600 0.059 0.000 2.291 595 M HA 0.290 4.766 4.480 -0.007 0.000 0.324 595 M C 0.643 176.990 176.300 0.079 0.000 1.148 595 M CA -0.601 54.756 55.300 0.095 0.000 1.104 595 M CB 0.497 33.149 32.600 0.087 0.000 1.483 595 M HN 0.301 nan 8.290 nan 0.000 0.467 596 H N 3.739 122.823 119.070 0.023 0.000 3.064 596 H HA 0.007 4.559 4.556 -0.008 0.000 0.329 596 H C -1.825 173.477 175.328 -0.042 0.000 1.020 596 H CA -0.434 55.601 56.048 -0.022 0.000 1.402 596 H CB 0.838 30.590 29.762 -0.017 0.000 1.379 596 H HN 0.373 nan 8.280 nan 0.000 0.594 597 P HA -0.151 nan 4.420 nan 0.000 0.217 597 P C 1.628 178.914 177.300 -0.024 0.000 1.150 597 P CA 0.759 63.753 63.100 -0.177 0.000 0.832 597 P CB 0.339 31.890 31.700 -0.248 0.000 0.787 598 V N 0.194 120.165 119.914 0.095 0.000 2.379 598 V HA -0.155 3.961 4.120 -0.007 0.000 0.245 598 V C 2.587 178.723 176.094 0.070 0.000 1.044 598 V CA 2.397 64.755 62.300 0.097 0.000 1.036 598 V CB -1.893 29.976 31.823 0.077 0.000 0.664 598 V HN 0.163 nan 8.190 nan 0.000 0.453 599 T N 0.688 115.308 114.554 0.110 0.000 2.746 599 T HA -0.149 4.196 4.350 -0.007 0.000 0.267 599 T C 2.093 176.826 174.700 0.056 0.000 1.039 599 T CA 1.605 63.712 62.100 0.012 0.000 1.142 599 T CB -0.420 68.444 68.868 -0.006 0.000 0.866 599 T HN 0.550 nan 8.240 nan 0.000 0.444 600 A N 2.062 124.941 122.820 0.098 0.000 1.902 600 A HA -0.052 4.263 4.320 -0.007 0.000 0.217 600 A C 2.307 179.982 177.584 0.152 0.000 1.181 600 A CA 1.568 53.700 52.037 0.158 0.000 0.623 600 A CB -0.698 18.351 19.000 0.081 0.000 0.818 600 A HN 0.387 nan 8.150 nan 0.000 0.443 601 M N -0.217 119.430 119.600 0.079 0.000 2.080 601 M HA -0.114 4.362 4.480 -0.007 0.000 0.260 601 M C 1.991 178.298 176.300 0.012 0.000 1.068 601 M CA 1.837 57.170 55.300 0.056 0.000 1.109 601 M CB -0.765 31.864 32.600 0.048 0.000 1.342 601 M HN 0.429 nan 8.290 nan 0.000 0.405 602 L N -0.716 120.504 121.223 -0.006 0.000 2.072 602 L HA -0.155 4.181 4.340 -0.007 0.000 0.205 602 L C 2.425 179.235 176.870 -0.101 0.000 1.079 602 L CA 0.578 55.397 54.840 -0.034 0.000 0.752 602 L CB -0.722 41.324 42.059 -0.021 0.000 0.906 602 L HN 0.087 nan 8.230 nan 0.000 0.436 603 V N 0.308 120.131 119.914 -0.152 0.000 2.343 603 V HA -0.216 3.900 4.120 -0.007 0.000 0.247 603 V C 2.641 178.360 176.094 -0.624 0.000 1.051 603 V CA 2.004 64.087 62.300 -0.361 0.000 1.036 603 V CB -1.342 30.212 31.823 -0.448 0.000 0.654 603 V HN 0.572 nan 8.190 nan 0.000 0.451 604 G N -0.285 108.175 108.800 -0.566 0.000 2.446 604 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.217 604 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.217 604 G C 1.668 176.421 174.900 -0.244 0.000 1.168 604 G CA 0.860 45.668 45.100 -0.488 0.000 0.771 604 G HN 0.458 nan 8.290 nan 0.000 0.551 605 K N 0.244 120.563 120.400 -0.134 0.000 2.057 605 K HA -0.091 4.224 4.320 -0.007 0.000 0.207 605 K C 2.169 178.723 176.600 -0.076 0.000 1.049 605 K CA 1.362 57.610 56.287 -0.066 0.000 0.931 605 K CB -0.178 32.311 32.500 -0.018 0.000 0.714 605 K HN 0.157 nan 8.250 nan 0.000 0.440 606 D N 0.728 121.062 120.400 -0.111 0.000 2.144 606 D HA -0.126 4.510 4.640 -0.007 0.000 0.199 606 D C 1.573 177.820 176.300 -0.089 0.000 0.984 606 D CA 1.027 54.977 54.000 -0.083 0.000 0.834 606 D CB 0.015 40.764 40.800 -0.085 0.000 0.955 606 D HN 0.022 nan 8.370 nan 0.000 0.465 607 L N -0.156 120.961 121.223 -0.176 0.000 2.558 607 L HA 0.091 4.426 4.340 -0.007 0.000 0.225 607 L C 0.448 177.273 176.870 -0.074 0.000 1.128 607 L CA 0.256 55.006 54.840 -0.149 0.000 0.868 607 L CB -0.416 41.453 42.059 -0.317 0.000 1.006 607 L HN -0.141 nan 8.230 nan 0.000 0.454 608 K N -0.959 119.399 120.400 -0.068 0.000 3.071 608 K HA -0.153 4.163 4.320 -0.007 0.000 0.265 608 K C -0.156 176.437 176.600 -0.011 0.000 1.060 608 K CA 0.977 57.251 56.287 -0.021 0.000 0.767 608 K CB -1.918 30.590 32.500 0.013 0.000 1.241 608 K HN 0.294 nan 8.250 nan 0.000 0.486 609 V N 0.000 119.888 119.914 -0.044 0.000 2.409 609 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 609 V CA 0.000 62.310 62.300 0.017 0.000 1.235 609 V CB 0.000 31.848 31.823 0.041 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556