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 3fun_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 0.000 176.120 176.094 0.044 0.000 1.182 4 V CA 0.000 62.319 62.300 0.032 0.000 1.235 4 V CB 0.000 31.840 31.823 0.029 0.000 1.184 5 D N 1.545 121.968 120.400 0.038 0.000 2.412 5 D HA 0.439 5.075 4.640 -0.006 0.000 0.224 5 D C 1.330 177.672 176.300 0.070 0.000 1.093 5 D CA 0.508 54.539 54.000 0.051 0.000 0.850 5 D CB 1.776 42.593 40.800 0.029 0.000 1.046 5 D HN 1.055 nan 8.370 nan 0.000 0.507 6 T N -0.142 114.464 114.554 0.086 0.000 3.098 6 T HA -0.085 4.261 4.350 -0.006 0.000 0.266 6 T C 1.671 176.438 174.700 0.111 0.000 1.145 6 T CA 0.326 62.479 62.100 0.088 0.000 1.092 6 T CB -0.418 68.504 68.868 0.091 0.000 0.908 6 T HN 0.416 nan 8.240 nan 0.000 0.526 7 C N 1.267 120.654 119.300 0.144 0.000 2.696 7 C HA 0.491 4.947 4.460 -0.006 0.000 0.264 7 C C 1.349 176.412 174.990 0.122 0.000 1.288 7 C CA -0.619 58.505 59.018 0.177 0.000 1.717 7 C CB -1.031 26.863 27.740 0.256 0.000 1.893 7 C HN 0.616 nan 8.230 nan 0.000 0.577 8 S N -0.160 115.594 115.700 0.089 0.000 2.501 8 S HA 0.616 5.082 4.470 -0.006 0.000 0.301 8 S C 0.330 174.945 174.600 0.025 0.000 1.096 8 S CA -0.555 57.678 58.200 0.055 0.000 1.063 8 S CB 0.691 63.926 63.200 0.058 0.000 1.042 8 S HN 0.406 nan 8.310 nan 0.000 0.494 9 L N 2.902 124.129 121.223 0.006 0.000 2.585 9 L HA 0.368 4.705 4.340 -0.006 0.000 0.226 9 L C 1.323 178.194 176.870 0.001 0.000 1.113 9 L CA -0.119 54.718 54.840 -0.004 0.000 0.876 9 L CB -0.491 41.556 42.059 -0.020 0.000 1.072 9 L HN 0.690 nan 8.230 nan 0.000 0.468 10 A N 0.034 122.857 122.820 0.004 0.000 2.346 10 A HA 0.336 4.653 4.320 -0.006 0.000 0.252 10 A C 0.607 178.195 177.584 0.007 0.000 1.089 10 A CA -0.188 51.851 52.037 0.003 0.000 0.797 10 A CB 0.252 19.252 19.000 0.001 0.000 1.047 10 A HN 0.158 nan 8.150 nan 0.000 0.494 11 S N 2.560 118.264 115.700 0.006 0.000 2.546 11 S HA 0.248 4.714 4.470 -0.006 0.000 0.290 11 S C -1.891 172.714 174.600 0.008 0.000 1.290 11 S CA -0.369 57.836 58.200 0.008 0.000 1.069 11 S CB -0.103 63.102 63.200 0.008 0.000 0.846 11 S HN 0.644 nan 8.310 nan 0.000 0.495 12 P HA 0.207 nan 4.420 nan 0.000 0.274 12 P C 0.285 177.589 177.300 0.006 0.000 1.256 12 P CA -0.419 62.686 63.100 0.008 0.000 0.795 12 P CB 0.612 32.318 31.700 0.010 0.000 1.038 13 A N 1.040 123.862 122.820 0.003 0.000 2.070 13 A HA -0.137 4.180 4.320 -0.006 0.000 0.220 13 A C 2.084 179.670 177.584 0.004 0.000 1.159 13 A CA 1.908 53.946 52.037 0.002 0.000 0.656 13 A CB -1.624 17.375 19.000 -0.002 0.000 0.800 13 A HN 0.651 nan 8.150 nan 0.000 0.453 14 S N -1.099 114.604 115.700 0.005 0.000 2.481 14 S HA 0.012 4.479 4.470 -0.006 0.000 0.231 14 S C 1.443 176.047 174.600 0.006 0.000 0.996 14 S CA 1.122 59.325 58.200 0.006 0.000 0.942 14 S CB -0.156 63.048 63.200 0.007 0.000 0.768 14 S HN 0.231 nan 8.310 nan 0.000 0.520 15 V N 0.841 120.759 119.914 0.007 0.000 2.690 15 V HA 0.255 4.371 4.120 -0.006 0.000 0.240 15 V C 1.114 177.212 176.094 0.007 0.000 1.078 15 V CA 0.735 63.039 62.300 0.007 0.000 1.102 15 V CB 0.125 31.953 31.823 0.008 0.000 0.800 15 V HN 0.905 nan 8.190 nan 0.000 0.479 16 C N -0.464 118.840 119.300 0.007 0.000 3.285 16 C HA 0.777 5.233 4.460 -0.006 0.000 0.325 16 C C -0.972 174.022 174.990 0.007 0.000 1.304 16 C CA -1.292 57.731 59.018 0.008 0.000 1.319 16 C CB 1.591 29.336 27.740 0.009 0.000 1.640 16 C HN 0.407 nan 8.230 nan 0.000 0.477 17 R N 0.900 121.405 120.500 0.009 0.000 2.532 17 R HA 0.627 4.964 4.340 -0.006 0.000 0.297 17 R C -0.782 175.526 176.300 0.015 0.000 0.984 17 R CA -0.298 55.808 56.100 0.010 0.000 0.884 17 R CB 2.271 32.576 30.300 0.009 0.000 1.182 17 R HN 0.853 nan 8.270 nan 0.000 0.442 18 T N 3.707 118.269 114.554 0.014 0.000 2.834 18 T HA 0.078 4.425 4.350 -0.006 0.000 0.298 18 T C 0.987 175.708 174.700 0.036 0.000 0.966 18 T CA -0.221 61.892 62.100 0.022 0.000 1.141 18 T CB 0.711 69.584 68.868 0.009 0.000 0.905 18 T HN 0.267 nan 8.240 nan 0.000 0.535 19 K N 1.601 122.036 120.400 0.059 0.000 2.335 19 K HA 0.154 4.471 4.320 -0.006 0.000 0.195 19 K C 0.471 177.162 176.600 0.152 0.000 1.058 19 K CA 0.570 56.904 56.287 0.079 0.000 0.988 19 K CB 0.208 32.748 32.500 0.066 0.000 0.880 19 K HN 0.750 nan 8.250 nan 0.000 0.513 20 H N -1.098 117.996 119.070 0.041 0.000 3.079 20 H HA 0.468 5.021 4.556 -0.005 0.000 0.356 20 H C -2.022 173.357 175.328 0.086 0.000 1.221 20 H CA -0.980 55.111 56.048 0.071 0.000 1.185 20 H CB 1.348 31.147 29.762 0.061 0.000 1.882 20 H HN -0.086 nan 8.280 nan 0.000 0.543 21 L N 4.324 125.311 121.223 -0.394 0.000 2.356 21 L HA 0.386 4.723 4.340 -0.006 0.000 0.277 21 L C -1.484 175.301 176.870 -0.142 0.000 0.996 21 L CA -0.345 54.395 54.840 -0.167 0.000 0.822 21 L CB 1.290 43.261 42.059 -0.147 0.000 1.256 21 L HN 0.817 nan 8.230 nan 0.000 0.413 22 H N 5.794 124.888 119.070 0.040 0.000 2.581 22 H HA 0.404 4.957 4.556 -0.005 0.000 0.308 22 H C -1.589 173.803 175.328 0.106 0.000 1.040 22 H CA -0.785 55.342 56.048 0.131 0.000 1.231 22 H CB 1.669 31.555 29.762 0.206 0.000 1.396 22 H HN 0.658 nan 8.280 nan 0.000 0.467 23 L N 6.269 127.311 121.223 -0.302 0.000 2.287 23 L HA 0.382 4.718 4.340 -0.006 0.000 0.287 23 L C -0.569 176.127 176.870 -0.290 0.000 1.022 23 L CA -0.434 54.292 54.840 -0.189 0.000 0.814 23 L CB 1.097 43.107 42.059 -0.083 0.000 1.217 23 L HN 0.612 nan 8.230 nan 0.000 0.420 24 R N 5.445 125.842 120.500 -0.172 0.000 2.337 24 R HA 0.714 5.051 4.340 -0.006 0.000 0.319 24 R C -1.307 174.963 176.300 -0.050 0.000 0.954 24 R CA -0.389 55.650 56.100 -0.102 0.000 0.840 24 R CB 0.699 30.970 30.300 -0.050 0.000 1.164 24 R HN 0.951 nan 8.270 nan 0.000 0.472 25 C N 0.183 119.468 119.300 -0.026 0.000 3.291 25 C HA 0.795 5.252 4.460 -0.006 0.000 0.316 25 C C -0.752 174.227 174.990 -0.018 0.000 1.391 25 C CA -0.941 58.045 59.018 -0.052 0.000 1.394 25 C CB 1.743 29.459 27.740 -0.040 0.000 1.744 25 C HN 0.693 nan 8.230 nan 0.000 0.461 26 S N 0.043 115.718 115.700 -0.040 0.000 2.521 26 S HA 0.739 5.206 4.470 -0.006 0.000 0.295 26 S C -1.136 173.461 174.600 -0.005 0.000 1.098 26 S CA -0.329 57.868 58.200 -0.004 0.000 0.999 26 S CB 1.395 64.589 63.200 -0.010 0.000 1.034 26 S HN 1.001 nan 8.310 nan 0.000 0.483 27 V N 4.669 124.594 119.914 0.017 0.000 2.333 27 V HA 0.354 4.471 4.120 -0.006 0.000 0.274 27 V C -0.287 175.800 176.094 -0.011 0.000 1.028 27 V CA -0.644 61.647 62.300 -0.014 0.000 0.851 27 V CB 1.193 32.949 31.823 -0.112 0.000 1.000 27 V HN 0.836 nan 8.190 nan 0.000 0.456 28 D N 4.028 124.418 120.400 -0.017 0.000 2.467 28 D HA 0.287 4.924 4.640 -0.006 0.000 0.220 28 D C 0.586 176.811 176.300 -0.124 0.000 1.103 28 D CA -0.397 53.585 54.000 -0.031 0.000 0.886 28 D CB 0.861 41.623 40.800 -0.064 0.000 1.025 28 D HN 0.349 nan 8.370 nan 0.000 0.514 29 F N 1.029 121.035 119.950 0.093 0.000 2.407 29 F HA -0.122 4.402 4.527 -0.005 0.000 0.299 29 F C 2.697 178.447 175.800 -0.084 0.000 1.097 29 F CA 1.266 59.311 58.000 0.076 0.000 1.422 29 F CB -0.241 38.873 39.000 0.190 0.000 1.067 29 F HN 0.401 nan 8.300 nan 0.000 0.539 30 T N -1.727 112.882 114.554 0.091 0.000 2.821 30 T HA -0.149 4.198 4.350 -0.006 0.000 0.267 30 T C 1.893 176.533 174.700 -0.100 0.000 1.046 30 T CA 1.070 63.175 62.100 0.009 0.000 1.139 30 T CB -0.259 68.620 68.868 0.019 0.000 0.871 30 T HN 0.268 nan 8.240 nan 0.000 0.454 31 R N 0.299 120.691 120.500 -0.181 0.000 2.334 31 R HA 0.369 4.706 4.340 -0.006 0.000 0.212 31 R C 0.283 176.305 176.300 -0.462 0.000 0.897 31 R CA -0.330 55.623 56.100 -0.246 0.000 1.056 31 R CB 0.214 30.404 30.300 -0.182 0.000 1.046 31 R HN 0.272 nan 8.270 nan 0.000 0.513 32 R N 1.417 121.444 120.500 -0.789 0.000 3.333 32 R HA -0.138 4.198 4.340 -0.006 0.000 0.256 32 R C -0.691 174.870 176.300 -1.231 0.000 1.010 32 R CA 1.182 56.215 56.100 -1.778 0.000 0.680 32 R CB -2.131 27.253 30.300 -1.527 0.000 1.102 32 R HN 0.379 nan 8.270 nan 0.000 0.440 33 T N -2.599 111.564 114.554 -0.651 0.000 2.906 33 T HA 0.658 5.005 4.350 -0.006 0.000 0.295 33 T C -0.208 174.537 174.700 0.076 0.000 1.061 33 T CA -1.104 60.905 62.100 -0.151 0.000 1.000 33 T CB 2.514 71.301 68.868 -0.135 0.000 1.103 33 T HN 0.213 nan 8.240 nan 0.000 0.486 34 L N 1.984 123.301 121.223 0.156 0.000 2.296 34 L HA 0.702 5.038 4.340 -0.006 0.000 0.286 34 L C -0.662 176.156 176.870 -0.086 0.000 1.023 34 L CA -0.115 54.771 54.840 0.077 0.000 0.812 34 L CB 1.471 43.606 42.059 0.125 0.000 1.223 34 L HN 0.936 nan 8.230 nan 0.000 0.421 35 T N 3.612 118.052 114.554 -0.190 0.000 2.863 35 T HA 0.902 5.248 4.350 -0.006 0.000 0.285 35 T C -0.019 174.406 174.700 -0.457 0.000 1.009 35 T CA -0.075 61.811 62.100 -0.356 0.000 0.989 35 T CB 1.809 70.555 68.868 -0.204 0.000 1.004 35 T HN 0.977 nan 8.240 nan 0.000 0.455 36 G N 1.372 109.747 108.800 -0.710 0.000 2.455 36 G HA2 0.469 4.426 3.960 -0.006 0.000 0.223 36 G HA3 0.469 4.426 3.960 -0.006 0.000 0.223 36 G C -1.090 173.557 174.900 -0.421 0.000 1.226 36 G CA -0.132 44.698 45.100 -0.450 0.000 0.948 36 G HN 1.010 nan 8.290 nan 0.000 0.478 37 T N -2.057 112.429 114.554 -0.112 0.000 2.886 37 T HA 0.807 5.154 4.350 -0.006 0.000 0.292 37 T C -0.378 174.462 174.700 0.234 0.000 1.012 37 T CA 0.299 62.459 62.100 0.100 0.000 0.982 37 T CB 1.861 70.765 68.868 0.059 0.000 1.018 37 T HN 2.027 nan 8.240 nan 0.000 0.451 38 A N 2.207 125.207 122.820 0.300 0.000 2.267 38 A HA 0.803 5.120 4.320 -0.006 0.000 0.315 38 A C 0.328 177.966 177.584 0.090 0.000 1.297 38 A CA -0.878 51.244 52.037 0.141 0.000 0.865 38 A CB 0.071 19.068 19.000 -0.004 0.000 1.165 38 A HN 1.411 nan 8.150 nan 0.000 0.513 39 A N 3.793 126.677 122.820 0.107 0.000 2.294 39 A HA 0.616 4.933 4.320 -0.006 0.000 0.316 39 A C -0.338 177.312 177.584 0.111 0.000 1.359 39 A CA -0.280 51.830 52.037 0.121 0.000 0.956 39 A CB -0.188 18.921 19.000 0.182 0.000 1.155 39 A HN 0.802 nan 8.150 nan 0.000 0.544 40 L N 2.788 124.051 121.223 0.067 0.000 2.264 40 L HA 0.322 4.659 4.340 -0.006 0.000 0.289 40 L C 0.185 177.099 176.870 0.073 0.000 1.044 40 L CA -0.319 54.554 54.840 0.055 0.000 0.807 40 L CB 1.494 43.561 42.059 0.013 0.000 1.192 40 L HN 0.571 nan 8.230 nan 0.000 0.425 41 T N 3.294 117.911 114.554 0.106 0.000 2.729 41 T HA 0.365 4.712 4.350 -0.006 0.000 0.296 41 T C 0.042 174.780 174.700 0.063 0.000 0.928 41 T CA -0.242 61.911 62.100 0.089 0.000 1.045 41 T CB 0.906 69.844 68.868 0.117 0.000 0.902 41 T HN 0.195 nan 8.240 nan 0.000 0.500 42 V N 4.365 124.303 119.914 0.041 0.000 2.495 42 V HA 0.432 4.548 4.120 -0.006 0.000 0.298 42 V C -0.045 176.062 176.094 0.021 0.000 1.031 42 V CA -0.943 61.374 62.300 0.028 0.000 0.871 42 V CB 1.913 33.749 31.823 0.021 0.000 0.988 42 V HN 0.778 nan 8.190 nan 0.000 0.432 43 Q N 2.539 122.349 119.800 0.017 0.000 2.325 43 Q HA 0.440 4.777 4.340 -0.006 0.000 0.262 43 Q C -0.107 175.899 176.000 0.009 0.000 0.968 43 Q CA -0.196 55.614 55.803 0.012 0.000 0.877 43 Q CB 1.564 30.308 28.738 0.009 0.000 1.253 43 Q HN 0.815 nan 8.270 nan 0.000 0.448 44 S N 2.750 118.455 115.700 0.008 0.000 2.562 44 S HA 0.041 4.508 4.470 -0.006 0.000 0.281 44 S C 0.353 174.956 174.600 0.005 0.000 1.333 44 S CA 0.002 58.206 58.200 0.007 0.000 1.052 44 S CB 0.628 63.832 63.200 0.007 0.000 0.884 44 S HN 0.733 nan 8.310 nan 0.000 0.506 45 Q N 2.204 122.007 119.800 0.005 0.000 2.194 45 Q HA 0.358 4.694 4.340 -0.006 0.000 0.214 45 Q C -0.417 175.585 176.000 0.004 0.000 0.838 45 Q CA 0.245 56.050 55.803 0.004 0.000 0.972 45 Q CB 0.596 29.336 28.738 0.005 0.000 1.131 45 Q HN 0.714 nan 8.270 nan 0.000 0.498 46 E N 0.410 120.613 120.200 0.005 0.000 2.343 46 E HA 0.251 4.597 4.350 -0.006 0.000 0.270 46 E C -1.363 175.239 176.600 0.005 0.000 0.895 46 E CA -0.679 55.724 56.400 0.005 0.000 0.767 46 E CB 1.792 31.495 29.700 0.006 0.000 1.248 46 E HN -0.072 nan 8.360 nan 0.000 0.440 47 D N 0.609 121.011 120.400 0.004 0.000 2.362 47 D HA 0.021 4.657 4.640 -0.006 0.000 0.242 47 D C 0.125 176.429 176.300 0.005 0.000 1.132 47 D CA 0.396 54.399 54.000 0.004 0.000 0.907 47 D CB 0.421 41.223 40.800 0.004 0.000 1.195 47 D HN 0.461 nan 8.370 nan 0.000 0.429 48 N N 1.253 119.956 118.700 0.005 0.000 2.727 48 N HA -0.215 4.522 4.740 -0.006 0.000 0.249 48 N C -1.273 174.242 175.510 0.007 0.000 1.048 48 N CA 0.152 53.205 53.050 0.006 0.000 0.714 48 N CB -1.166 37.324 38.487 0.005 0.000 0.959 48 N HN 0.383 nan 8.380 nan 0.000 0.544 49 L N 0.613 121.841 121.223 0.008 0.000 2.418 49 L HA 0.264 4.600 4.340 -0.006 0.000 0.274 49 L C 1.313 178.190 176.870 0.011 0.000 1.135 49 L CA 0.627 55.473 54.840 0.009 0.000 0.870 49 L CB 0.524 42.588 42.059 0.009 0.000 1.154 49 L HN 0.253 nan 8.230 nan 0.000 0.462 50 R N 1.935 122.443 120.500 0.012 0.000 2.446 50 R HA 0.277 4.614 4.340 -0.006 0.000 0.254 50 R C -0.365 175.946 176.300 0.017 0.000 0.918 50 R CA 0.476 56.584 56.100 0.014 0.000 1.069 50 R CB 0.459 30.767 30.300 0.012 0.000 1.194 50 R HN 0.790 nan 8.270 nan 0.000 0.534 51 S N 0.406 116.117 115.700 0.018 0.000 2.588 51 S HA 0.645 5.112 4.470 -0.006 0.000 0.269 51 S C -1.218 173.394 174.600 0.019 0.000 1.157 51 S CA -1.039 57.174 58.200 0.022 0.000 0.824 51 S CB 2.035 65.249 63.200 0.022 0.000 1.126 51 S HN 0.042 nan 8.310 nan 0.000 0.464 52 L N -1.197 120.039 121.223 0.022 0.000 2.491 52 L HA 0.947 5.283 4.340 -0.006 0.000 0.254 52 L C -1.586 175.295 176.870 0.018 0.000 1.048 52 L CA -1.013 53.837 54.840 0.017 0.000 0.855 52 L CB 0.589 42.656 42.059 0.013 0.000 1.466 52 L HN 0.651 nan 8.230 nan 0.000 0.409 53 V N 1.665 121.586 119.914 0.012 0.000 2.604 53 V HA 0.631 4.748 4.120 -0.006 0.000 0.305 53 V C 0.057 176.151 176.094 0.000 0.000 1.043 53 V CA -0.439 61.867 62.300 0.010 0.000 0.888 53 V CB 2.095 33.924 31.823 0.010 0.000 0.995 53 V HN 0.666 nan 8.190 nan 0.000 0.429 54 L N 2.255 123.473 121.223 -0.008 0.000 2.319 54 L HA 0.623 4.960 4.340 -0.006 0.000 0.267 54 L C -0.423 176.431 176.870 -0.026 0.000 1.011 54 L CA -0.846 53.980 54.840 -0.024 0.000 0.818 54 L CB 2.037 44.069 42.059 -0.045 0.000 1.316 54 L HN 0.539 nan 8.230 nan 0.000 0.432 55 D N 1.063 121.444 120.400 -0.032 0.000 2.345 55 D HA 0.394 5.031 4.640 -0.006 0.000 0.247 55 D C -0.178 176.090 176.300 -0.054 0.000 1.108 55 D CA 0.333 54.313 54.000 -0.033 0.000 0.894 55 D CB 1.850 42.636 40.800 -0.023 0.000 1.203 55 D HN 0.627 nan 8.370 nan 0.000 0.430 56 T N -1.415 113.112 114.554 -0.045 0.000 2.868 56 T HA 0.556 4.902 4.350 -0.006 0.000 0.306 56 T C -0.856 173.826 174.700 -0.030 0.000 1.224 56 T CA -1.072 60.996 62.100 -0.053 0.000 1.012 56 T CB 2.578 71.416 68.868 -0.050 0.000 1.221 56 T HN 0.300 nan 8.240 nan 0.000 0.499 57 K N 1.129 121.517 120.400 -0.019 0.000 2.656 57 K HA 0.344 4.660 4.320 -0.006 0.000 0.253 57 K C -1.016 175.596 176.600 0.019 0.000 1.002 57 K CA -0.466 55.823 56.287 0.004 0.000 0.880 57 K CB 0.803 33.314 32.500 0.018 0.000 1.232 57 K HN 0.801 nan 8.250 nan 0.000 0.456 58 D N 2.482 122.896 120.400 0.022 0.000 2.772 58 D HA -0.207 4.430 4.640 -0.006 0.000 0.233 58 D C -0.448 175.876 176.300 0.041 0.000 1.143 58 D CA 1.058 55.077 54.000 0.030 0.000 0.700 58 D CB -0.717 40.103 40.800 0.033 0.000 1.076 58 D HN 0.446 nan 8.370 nan 0.000 0.430 59 L N 0.144 121.390 121.223 0.038 0.000 2.322 59 L HA 0.350 4.687 4.340 -0.006 0.000 0.279 59 L C 0.905 177.819 176.870 0.072 0.000 1.036 59 L CA -0.364 54.516 54.840 0.065 0.000 0.807 59 L CB 1.698 43.774 42.059 0.027 0.000 1.226 59 L HN -0.217 nan 8.230 nan 0.000 0.433 60 T N 3.869 118.480 114.554 0.096 0.000 2.743 60 T HA 0.462 4.809 4.350 -0.006 0.000 0.292 60 T C -0.006 174.755 174.700 0.101 0.000 0.972 60 T CA -0.360 61.789 62.100 0.082 0.000 0.967 60 T CB 0.734 69.636 68.868 0.056 0.000 0.926 60 T HN 0.167 nan 8.240 nan 0.000 0.459 61 I N 3.326 123.948 120.570 0.086 0.000 2.336 61 I HA 0.276 4.443 4.170 -0.006 0.000 0.292 61 I C 1.346 177.508 176.117 0.075 0.000 0.991 61 I CA -0.364 60.959 61.300 0.039 0.000 1.227 61 I CB 1.448 39.383 38.000 -0.109 0.000 1.366 61 I HN 0.801 nan 8.210 nan 0.000 0.466 62 E N 6.543 126.770 120.200 0.046 0.000 2.075 62 E HA 0.005 4.352 4.350 -0.006 0.000 0.190 62 E C 0.016 176.678 176.600 0.103 0.000 0.969 62 E CA 0.809 57.249 56.400 0.068 0.000 0.815 62 E CB 0.678 30.394 29.700 0.028 0.000 0.776 62 E HN 0.719 nan 8.360 nan 0.000 0.457 63 K N -1.492 118.926 120.400 0.030 0.000 2.642 63 K HA 0.409 4.726 4.320 -0.006 0.000 0.290 63 K C -1.632 174.930 176.600 -0.064 0.000 1.006 63 K CA -0.899 55.427 56.287 0.064 0.000 0.869 63 K CB 1.785 34.338 32.500 0.088 0.000 1.499 63 K HN -0.109 nan 8.250 nan 0.000 0.403 64 V N 1.376 121.282 119.914 -0.014 0.000 2.531 64 V HA 0.461 4.578 4.120 -0.006 0.000 0.301 64 V C -0.997 175.121 176.094 0.041 0.000 1.034 64 V CA -0.796 61.485 62.300 -0.032 0.000 0.865 64 V CB 1.718 33.498 31.823 -0.071 0.000 0.995 64 V HN 0.573 nan 8.190 nan 0.000 0.424 65 V N 6.403 126.337 119.914 0.032 0.000 2.448 65 V HA 0.604 4.721 4.120 -0.006 0.000 0.295 65 V C -0.398 175.718 176.094 0.037 0.000 1.025 65 V CA -0.380 61.945 62.300 0.040 0.000 0.859 65 V CB 1.867 33.713 31.823 0.038 0.000 0.988 65 V HN 0.713 nan 8.190 nan 0.000 0.431 66 I N 4.083 124.675 120.570 0.037 0.000 2.582 66 I HA 0.489 4.656 4.170 -0.006 0.000 0.292 66 I C 0.004 176.138 176.117 0.028 0.000 1.066 66 I CA -0.772 60.547 61.300 0.032 0.000 1.053 66 I CB 2.201 40.220 38.000 0.032 0.000 1.241 66 I HN 0.619 nan 8.210 nan 0.000 0.421 67 N N 4.249 122.964 118.700 0.025 0.000 2.708 67 N HA -0.204 4.532 4.740 -0.006 0.000 0.249 67 N C 0.888 176.410 175.510 0.020 0.000 1.097 67 N CA 1.417 54.479 53.050 0.020 0.000 0.710 67 N CB -1.067 37.431 38.487 0.018 0.000 1.032 67 N HN 1.210 nan 8.380 nan 0.000 0.551 68 G N -1.869 106.945 108.800 0.024 0.000 2.184 68 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.264 68 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.264 68 G C -0.226 174.689 174.900 0.025 0.000 0.975 68 G CA 0.734 45.848 45.100 0.023 0.000 0.642 68 G HN 0.478 nan 8.290 nan 0.000 0.536 69 Q N 0.056 119.872 119.800 0.028 0.000 2.413 69 Q HA 0.461 4.797 4.340 -0.006 0.000 0.276 69 Q C -0.163 175.861 176.000 0.041 0.000 1.099 69 Q CA -0.712 55.109 55.803 0.031 0.000 0.814 69 Q CB 1.529 30.283 28.738 0.027 0.000 1.379 69 Q HN 0.588 nan 8.270 nan 0.000 0.436 70 E N 0.886 121.114 120.200 0.047 0.000 2.392 70 E HA 0.269 4.616 4.350 -0.006 0.000 0.264 70 E C -0.015 176.627 176.600 0.071 0.000 1.024 70 E CA -0.212 56.228 56.400 0.066 0.000 0.903 70 E CB 0.936 30.680 29.700 0.073 0.000 0.963 70 E HN 0.378 nan 8.360 nan 0.000 0.432 71 V N -0.325 119.648 119.914 0.099 0.000 3.046 71 V HA 0.513 4.630 4.120 -0.006 0.000 0.316 71 V C -0.511 175.669 176.094 0.143 0.000 1.104 71 V CA -1.324 61.035 62.300 0.097 0.000 1.006 71 V CB 1.755 33.629 31.823 0.084 0.000 1.058 71 V HN 0.387 nan 8.190 nan 0.000 0.440 72 K N 2.221 122.676 120.400 0.090 0.000 2.326 72 K HA 0.569 4.886 4.320 -0.006 0.000 0.275 72 K C -0.700 175.982 176.600 0.137 0.000 1.018 72 K CA 0.264 56.579 56.287 0.047 0.000 0.962 72 K CB 0.482 32.981 32.500 -0.003 0.000 0.953 72 K HN 0.887 nan 8.250 nan 0.000 0.475 73 Y N -1.321 118.985 120.300 0.010 0.000 2.625 73 Y HA 0.806 5.352 4.550 -0.006 0.000 0.338 73 Y C -1.348 174.556 175.900 0.007 0.000 1.123 73 Y CA -1.678 56.427 58.100 0.009 0.000 1.046 73 Y CB 1.378 39.845 38.460 0.012 0.000 1.299 73 Y HN 0.465 nan 8.280 nan 0.000 0.464 74 A N 2.147 125.043 122.820 0.127 0.000 2.488 74 A HA 0.709 5.026 4.320 -0.006 0.000 0.298 74 A C -2.057 175.602 177.584 0.126 0.000 1.044 74 A CA -0.798 51.257 52.037 0.029 0.000 0.693 74 A CB 1.232 20.225 19.000 -0.011 0.000 1.272 74 A HN 0.797 nan 8.150 nan 0.000 0.402 75 L N 2.479 123.768 121.223 0.111 0.000 2.275 75 L HA 0.594 4.931 4.340 -0.006 0.000 0.288 75 L C 1.150 178.045 176.870 0.041 0.000 1.046 75 L CA -0.332 54.562 54.840 0.091 0.000 0.805 75 L CB 1.690 43.811 42.059 0.103 0.000 1.193 75 L HN 0.899 nan 8.230 nan 0.000 0.426 76 G N 1.653 110.470 108.800 0.028 0.000 2.588 76 G HA2 0.211 4.168 3.960 -0.006 0.000 0.281 76 G HA3 0.211 4.168 3.960 -0.006 0.000 0.281 76 G C -0.506 174.396 174.900 0.005 0.000 1.236 76 G CA -0.457 44.650 45.100 0.011 0.000 0.969 76 G HN 0.632 nan 8.290 nan 0.000 0.504 77 E N -0.700 119.498 120.200 -0.003 0.000 2.398 77 E HA 0.137 4.484 4.350 -0.006 0.000 0.263 77 E C 0.657 177.248 176.600 -0.016 0.000 1.046 77 E CA -0.401 55.994 56.400 -0.007 0.000 0.908 77 E CB 0.574 30.269 29.700 -0.009 0.000 0.963 77 E HN 0.370 nan 8.360 nan 0.000 0.431 78 R N 2.501 122.990 120.500 -0.017 0.000 2.537 78 R HA -0.034 4.303 4.340 -0.006 0.000 0.280 78 R C -0.348 175.922 176.300 -0.051 0.000 1.058 78 R CA 0.462 56.544 56.100 -0.030 0.000 1.057 78 R CB 0.432 30.720 30.300 -0.019 0.000 0.973 78 R HN 0.572 nan 8.270 nan 0.000 0.438 79 Q N 3.152 122.900 119.800 -0.087 0.000 2.788 79 Q HA 0.098 4.435 4.340 -0.006 0.000 0.278 79 Q C 0.095 175.965 176.000 -0.217 0.000 1.126 79 Q CA -0.210 55.513 55.803 -0.133 0.000 1.017 79 Q CB 1.167 29.817 28.738 -0.148 0.000 1.219 79 Q HN 0.952 nan 8.270 nan 0.000 0.503 80 S N 0.748 116.368 115.700 -0.133 0.000 3.927 80 S HA -0.357 4.110 4.470 -0.006 0.000 0.618 80 S C 0.963 175.480 174.600 -0.138 0.000 2.201 80 S CA 2.068 60.204 58.200 -0.107 0.000 4.160 80 S CB -1.021 62.132 63.200 -0.078 0.000 0.266 80 S HN 0.823 nan 8.310 nan 0.000 0.760 81 Y N 0.769 121.072 120.300 0.005 0.000 2.571 81 Y HA 0.357 4.901 4.550 -0.010 0.000 0.294 81 Y C 2.021 177.903 175.900 -0.030 0.000 1.141 81 Y CA 1.074 59.170 58.100 -0.006 0.000 1.308 81 Y CB -0.454 37.998 38.460 -0.013 0.000 1.002 81 Y HN 0.367 nan 8.280 nan 0.000 0.551 82 K N 0.902 120.983 120.400 -0.532 0.000 2.366 82 K HA 0.242 4.559 4.320 -0.006 0.000 0.198 82 K C 1.249 177.772 176.600 -0.128 0.000 1.044 82 K CA 0.542 56.657 56.287 -0.286 0.000 0.973 82 K CB -0.158 32.121 32.500 -0.368 0.000 0.767 82 K HN 0.614 nan 8.250 nan 0.000 0.475 83 G N 0.614 109.349 108.800 -0.109 0.000 2.584 83 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.229 83 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.229 83 G C -0.746 174.121 174.900 -0.055 0.000 1.320 83 G CA -0.527 44.540 45.100 -0.054 0.000 0.891 83 G HN 0.153 nan 8.290 nan 0.000 0.573 84 S N 2.831 118.513 115.700 -0.031 0.000 2.502 84 S HA 0.743 5.209 4.470 -0.006 0.000 0.304 84 S C -2.502 172.090 174.600 -0.014 0.000 1.097 84 S CA -0.625 57.564 58.200 -0.020 0.000 1.045 84 S CB 2.662 65.861 63.200 -0.002 0.000 1.019 84 S HN 0.751 nan 8.310 nan 0.000 0.481 85 P HA 0.228 nan 4.420 nan 0.000 0.279 85 P C -1.090 176.220 177.300 0.017 0.000 1.239 85 P CA -0.488 62.610 63.100 -0.003 0.000 0.789 85 P CB 0.625 32.322 31.700 -0.003 0.000 0.933 86 M N 2.482 122.092 119.600 0.018 0.000 2.043 86 M HA 0.281 4.757 4.480 -0.006 0.000 0.322 86 M C -0.365 175.966 176.300 0.052 0.000 0.962 86 M CA -0.543 54.785 55.300 0.046 0.000 0.927 86 M CB 1.011 33.620 32.600 0.014 0.000 1.466 86 M HN 0.294 nan 8.290 nan 0.000 0.412 87 E N 5.184 125.429 120.200 0.076 0.000 2.200 87 E HA 0.444 4.791 4.350 -0.006 0.000 0.283 87 E C -1.474 175.188 176.600 0.102 0.000 1.015 87 E CA -0.436 56.003 56.400 0.066 0.000 0.819 87 E CB 1.097 30.826 29.700 0.048 0.000 1.081 87 E HN 0.741 nan 8.360 nan 0.000 0.397 88 I N 3.224 123.842 120.570 0.079 0.000 2.378 88 I HA 0.174 4.341 4.170 -0.006 0.000 0.291 88 I C -0.283 175.875 176.117 0.069 0.000 0.992 88 I CA -0.620 60.738 61.300 0.097 0.000 1.154 88 I CB 2.011 40.048 38.000 0.062 0.000 1.315 88 I HN 0.386 nan 8.210 nan 0.000 0.448 89 S N 7.082 122.828 115.700 0.075 0.000 2.439 89 S HA 0.442 4.909 4.470 -0.006 0.000 0.282 89 S C -0.029 174.597 174.600 0.045 0.000 1.170 89 S CA -0.614 57.615 58.200 0.049 0.000 1.054 89 S CB 0.212 63.436 63.200 0.040 0.000 0.956 89 S HN 0.325 nan 8.310 nan 0.000 0.490 90 L N 5.830 127.073 121.223 0.034 0.000 2.380 90 L HA 0.231 4.567 4.340 -0.006 0.000 0.273 90 L C -0.881 176.004 176.870 0.026 0.000 1.138 90 L CA -1.502 53.356 54.840 0.030 0.000 0.832 90 L CB 0.337 42.410 42.059 0.023 0.000 1.124 90 L HN 0.436 nan 8.230 nan 0.000 0.454 91 P HA 0.023 nan 4.420 nan 0.000 0.222 91 P C 0.155 177.466 177.300 0.017 0.000 1.153 91 P CA 1.150 64.263 63.100 0.022 0.000 0.798 91 P CB 0.563 32.277 31.700 0.023 0.000 0.796 92 I N -0.564 120.016 120.570 0.016 0.000 2.533 92 I HA 0.422 4.589 4.170 -0.006 0.000 0.290 92 I C -0.075 176.049 176.117 0.012 0.000 1.056 92 I CA -1.574 59.733 61.300 0.012 0.000 1.057 92 I CB 2.182 40.188 38.000 0.011 0.000 1.240 92 I HN -0.205 nan 8.210 nan 0.000 0.423 93 A N 7.241 130.067 122.820 0.010 0.000 2.540 93 A HA 0.449 4.766 4.320 -0.006 0.000 0.239 93 A C -0.274 177.315 177.584 0.008 0.000 1.061 93 A CA 0.217 52.260 52.037 0.009 0.000 0.758 93 A CB 0.077 19.082 19.000 0.008 0.000 0.991 93 A HN 0.674 nan 8.150 nan 0.000 0.502 94 L N 2.546 123.775 121.223 0.009 0.000 2.325 94 L HA 0.422 4.759 4.340 -0.006 0.000 0.279 94 L C 0.948 177.822 176.870 0.006 0.000 1.054 94 L CA -0.541 54.303 54.840 0.007 0.000 0.804 94 L CB 1.706 43.771 42.059 0.008 0.000 1.200 94 L HN 0.899 nan 8.230 nan 0.000 0.436 95 S N 1.293 116.996 115.700 0.004 0.000 2.669 95 S HA 0.274 4.741 4.470 -0.006 0.000 0.270 95 S C -0.258 174.344 174.600 0.003 0.000 1.225 95 S CA -0.885 57.317 58.200 0.003 0.000 0.991 95 S CB 1.269 64.470 63.200 0.002 0.000 0.987 95 S HN 0.582 nan 8.310 nan 0.000 0.552 96 K N 0.674 121.075 120.400 0.002 0.000 2.448 96 K HA 0.020 4.336 4.320 -0.006 0.000 0.278 96 K C -0.021 176.579 176.600 0.000 0.000 1.009 96 K CA 0.386 56.674 56.287 0.002 0.000 0.995 96 K CB -0.155 32.346 32.500 0.001 0.000 0.917 96 K HN 0.709 nan 8.250 nan 0.000 0.481 97 N N 1.014 119.714 118.700 0.000 0.000 2.972 97 N HA -0.233 4.503 4.740 -0.006 0.000 0.225 97 N C -0.620 174.890 175.510 -0.001 0.000 0.883 97 N CA 0.987 54.036 53.050 -0.001 0.000 1.010 97 N CB -0.931 37.553 38.487 -0.004 0.000 1.052 97 N HN 0.796 nan 8.380 nan 0.000 0.598 98 Q N 1.292 121.092 119.800 0.001 0.000 2.337 98 Q HA 0.152 4.489 4.340 -0.006 0.000 0.270 98 Q C -0.569 175.433 176.000 0.004 0.000 1.002 98 Q CA 0.561 56.365 55.803 0.001 0.000 0.888 98 Q CB 0.534 29.274 28.738 0.003 0.000 1.222 98 Q HN 0.174 nan 8.270 nan 0.000 0.400 99 E N 4.052 124.254 120.200 0.003 0.000 2.195 99 E HA 0.510 4.857 4.350 -0.006 0.000 0.271 99 E C -0.612 175.993 176.600 0.010 0.000 0.923 99 E CA -0.576 55.828 56.400 0.007 0.000 0.790 99 E CB 1.538 31.241 29.700 0.005 0.000 1.155 99 E HN 0.587 nan 8.360 nan 0.000 0.402 100 I N -2.127 118.452 120.570 0.016 0.000 3.174 100 I HA 0.646 4.812 4.170 -0.006 0.000 0.313 100 I C -1.011 175.122 176.117 0.027 0.000 1.155 100 I CA -1.292 60.019 61.300 0.018 0.000 0.977 100 I CB 1.860 39.871 38.000 0.018 0.000 1.248 100 I HN 0.146 nan 8.210 nan 0.000 0.453 101 V N 3.626 123.558 119.914 0.030 0.000 2.417 101 V HA 0.503 4.620 4.120 -0.006 0.000 0.291 101 V C -0.173 175.944 176.094 0.040 0.000 1.024 101 V CA -0.350 61.975 62.300 0.042 0.000 0.861 101 V CB 1.474 33.325 31.823 0.047 0.000 0.985 101 V HN 0.478 nan 8.190 nan 0.000 0.436 102 I N 3.928 124.523 120.570 0.041 0.000 2.382 102 I HA 0.443 4.610 4.170 -0.006 0.000 0.286 102 I C -0.108 176.031 176.117 0.036 0.000 1.002 102 I CA -0.316 61.003 61.300 0.031 0.000 1.135 102 I CB 1.763 39.774 38.000 0.018 0.000 1.288 102 I HN 0.648 nan 8.210 nan 0.000 0.448 103 E N 7.480 127.704 120.200 0.040 0.000 2.092 103 E HA 0.512 4.859 4.350 -0.006 0.000 0.271 103 E C -1.123 175.500 176.600 0.038 0.000 0.919 103 E CA -0.524 55.908 56.400 0.054 0.000 0.760 103 E CB 1.099 30.837 29.700 0.063 0.000 1.106 103 E HN 0.505 nan 8.360 nan 0.000 0.408 104 I N 3.348 123.947 120.570 0.048 0.000 2.339 104 I HA 0.213 4.380 4.170 -0.006 0.000 0.290 104 I C -0.211 175.991 176.117 0.142 0.000 0.994 104 I CA -0.623 60.698 61.300 0.034 0.000 1.191 104 I CB 1.909 39.897 38.000 -0.021 0.000 1.343 104 I HN 0.378 nan 8.210 nan 0.000 0.458 105 S N 6.902 122.649 115.700 0.079 0.000 2.475 105 S HA 0.656 5.123 4.470 -0.006 0.000 0.281 105 S C -0.532 174.133 174.600 0.108 0.000 1.198 105 S CA -0.440 57.796 58.200 0.061 0.000 1.063 105 S CB 0.375 63.577 63.200 0.002 0.000 0.972 105 S HN 0.473 nan 8.310 nan 0.000 0.486 106 F N 0.440 120.362 119.950 -0.048 0.000 2.685 106 F HA 0.809 5.333 4.527 -0.005 0.000 0.315 106 F C -0.907 174.876 175.800 -0.028 0.000 1.126 106 F CA -1.154 56.818 58.000 -0.046 0.000 0.950 106 F CB 1.332 40.298 39.000 -0.057 0.000 1.360 106 F HN 0.463 nan 8.300 nan 0.000 0.469 107 E N 0.814 121.054 120.200 0.066 0.000 2.331 107 E HA 0.453 4.800 4.350 -0.006 0.000 0.275 107 E C -1.256 175.455 176.600 0.185 0.000 0.895 107 E CA -0.863 55.524 56.400 -0.021 0.000 0.753 107 E CB 2.349 32.020 29.700 -0.048 0.000 1.216 107 E HN 0.952 nan 8.360 nan 0.000 0.434 108 T N 0.475 115.136 114.554 0.178 0.000 2.816 108 T HA 0.332 4.679 4.350 -0.006 0.000 0.282 108 T C 0.375 175.125 174.700 0.082 0.000 0.993 108 T CA -0.709 61.494 62.100 0.172 0.000 0.994 108 T CB 1.525 70.515 68.868 0.203 0.000 1.025 108 T HN 0.257 nan 8.240 nan 0.000 0.529 109 S N 0.840 116.581 115.700 0.069 0.000 2.554 109 S HA 0.405 4.872 4.470 -0.006 0.000 0.278 109 S C -1.708 172.898 174.600 0.010 0.000 1.242 109 S CA -1.782 56.430 58.200 0.019 0.000 1.051 109 S CB 0.645 63.857 63.200 0.020 0.000 0.986 109 S HN 0.560 nan 8.310 nan 0.000 0.502 110 P HA -0.118 nan 4.420 nan 0.000 0.218 110 P C 0.559 177.846 177.300 -0.022 0.000 1.146 110 P CA 1.240 64.246 63.100 -0.157 0.000 0.813 110 P CB -0.024 31.545 31.700 -0.218 0.000 0.778 111 K N -1.033 119.362 120.400 -0.008 0.000 2.476 111 K HA 0.137 4.454 4.320 -0.006 0.000 0.196 111 K C 0.544 177.154 176.600 0.017 0.000 1.025 111 K CA -0.177 56.111 56.287 0.003 0.000 1.138 111 K CB -0.275 32.220 32.500 -0.008 0.000 0.860 111 K HN -0.191 nan 8.250 nan 0.000 0.515 112 S N 1.695 117.427 115.700 0.054 0.000 2.784 112 S HA -0.080 4.387 4.470 -0.006 0.000 0.322 112 S C 1.147 175.733 174.600 -0.024 0.000 1.234 112 S CA 0.197 58.424 58.200 0.045 0.000 1.064 112 S CB 0.332 63.584 63.200 0.087 0.000 0.787 112 S HN 0.578 nan 8.310 nan 0.000 0.506 113 S N 4.314 120.004 115.700 -0.017 0.000 2.507 113 S HA 0.006 4.473 4.470 -0.006 0.000 0.235 113 S C 1.705 176.127 174.600 -0.296 0.000 0.988 113 S CA 0.479 58.602 58.200 -0.127 0.000 0.944 113 S CB -0.311 62.903 63.200 0.023 0.000 0.762 113 S HN 0.927 nan 8.310 nan 0.000 0.526 114 A N 0.771 123.520 122.820 -0.118 0.000 2.123 114 A HA 0.497 4.813 4.320 -0.006 0.000 0.214 114 A C 0.765 178.276 177.584 -0.122 0.000 1.152 114 A CA 0.156 52.144 52.037 -0.082 0.000 0.728 114 A CB -0.194 18.822 19.000 0.027 0.000 0.814 114 A HN 0.551 nan 8.150 nan 0.000 0.464 115 L N -0.722 120.373 121.223 -0.215 0.000 2.362 115 L HA 0.483 4.820 4.340 -0.006 0.000 0.271 115 L C -0.340 176.228 176.870 -0.504 0.000 1.002 115 L CA -0.550 54.081 54.840 -0.349 0.000 0.818 115 L CB 2.020 43.878 42.059 -0.335 0.000 1.298 115 L HN 0.244 nan 8.230 nan 0.000 0.420 116 Q N 1.543 120.893 119.800 -0.750 0.000 2.333 116 Q HA 0.338 4.674 4.340 -0.006 0.000 0.268 116 Q C -1.925 173.765 176.000 -0.517 0.000 1.007 116 Q CA -0.628 54.797 55.803 -0.629 0.000 0.810 116 Q CB 1.469 29.786 28.738 -0.701 0.000 1.264 116 Q HN 0.489 nan 8.270 nan 0.000 0.452 117 W N 5.358 126.564 121.300 -0.156 0.000 2.316 117 W HA 0.417 5.073 4.660 -0.006 0.000 0.308 117 W C -0.741 175.820 176.519 0.071 0.000 1.106 117 W CA -0.388 56.959 57.345 0.003 0.000 1.262 117 W CB 0.663 30.123 29.460 -0.000 0.000 1.233 117 W HN 0.410 nan 8.180 nan 0.000 0.447 118 L N 4.101 125.533 121.223 0.348 0.000 2.309 118 L HA 0.493 4.830 4.340 -0.006 0.000 0.282 118 L C 0.995 178.028 176.870 0.271 0.000 1.036 118 L CA -0.898 54.104 54.840 0.270 0.000 0.806 118 L CB 1.205 43.410 42.059 0.244 0.000 1.220 118 L HN 0.407 nan 8.230 nan 0.000 0.429 119 T N -0.769 113.895 114.554 0.183 0.000 2.828 119 T HA 0.210 4.556 4.350 -0.006 0.000 0.290 119 T C -1.900 172.862 174.700 0.103 0.000 1.019 119 T CA -1.552 60.629 62.100 0.135 0.000 1.031 119 T CB 1.052 69.973 68.868 0.088 0.000 1.001 119 T HN 0.326 nan 8.240 nan 0.000 0.531 120 P HA -0.114 nan 4.420 nan 0.000 0.216 120 P C 1.493 178.815 177.300 0.037 0.000 1.153 120 P CA 0.975 64.100 63.100 0.041 0.000 0.858 120 P CB 0.037 31.736 31.700 -0.001 0.000 0.789 121 E N -0.557 119.663 120.200 0.033 0.000 2.338 121 E HA -0.149 4.198 4.350 -0.006 0.000 0.197 121 E C 1.697 178.319 176.600 0.037 0.000 1.007 121 E CA 0.934 57.350 56.400 0.027 0.000 0.849 121 E CB -0.549 29.163 29.700 0.021 0.000 0.774 121 E HN 0.504 nan 8.360 nan 0.000 0.506 122 Q N 0.288 120.120 119.800 0.053 0.000 2.403 122 Q HA 0.025 4.362 4.340 -0.006 0.000 0.203 122 Q C 0.646 176.662 176.000 0.028 0.000 0.932 122 Q CA 0.386 56.223 55.803 0.056 0.000 0.945 122 Q CB 0.343 29.131 28.738 0.085 0.000 1.045 122 Q HN 0.210 nan 8.270 nan 0.000 0.511 123 T N -4.574 109.994 114.554 0.024 0.000 2.922 123 T HA 0.329 4.676 4.350 -0.006 0.000 0.281 123 T C 1.043 175.746 174.700 0.006 0.000 1.005 123 T CA -0.668 61.429 62.100 -0.005 0.000 0.982 123 T CB 1.669 70.569 68.868 0.053 0.000 1.158 123 T HN -0.200 nan 8.240 nan 0.000 0.566 124 S N 0.004 115.707 115.700 0.005 0.000 2.387 124 S HA 0.118 4.585 4.470 -0.006 0.000 0.226 124 S C 2.188 176.806 174.600 0.029 0.000 1.026 124 S CA 1.006 59.216 58.200 0.017 0.000 0.972 124 S CB -0.834 62.378 63.200 0.021 0.000 0.814 124 S HN 0.939 nan 8.310 nan 0.000 0.477 125 G N 0.637 109.466 108.800 0.049 0.000 2.551 125 G HA2 -0.007 3.950 3.960 -0.006 0.000 0.216 125 G HA3 -0.007 3.950 3.960 -0.006 0.000 0.216 125 G C 0.459 175.367 174.900 0.013 0.000 1.137 125 G CA 0.327 45.455 45.100 0.046 0.000 0.798 125 G HN 0.285 nan 8.290 nan 0.000 0.536 126 K N -0.705 119.702 120.400 0.012 0.000 3.529 126 K HA -0.227 4.090 4.320 -0.006 0.000 0.313 126 K C 1.039 177.605 176.600 -0.056 0.000 1.316 126 K CA 1.639 57.919 56.287 -0.010 0.000 0.988 126 K CB -1.480 31.014 32.500 -0.010 0.000 1.252 126 K HN 0.630 nan 8.250 nan 0.000 0.438 127 E N -0.056 120.076 120.200 -0.113 0.000 2.290 127 E HA 0.017 4.363 4.350 -0.006 0.000 0.199 127 E C 0.070 176.450 176.600 -0.368 0.000 0.912 127 E CA 0.082 56.307 56.400 -0.291 0.000 0.924 127 E CB 0.513 29.930 29.700 -0.472 0.000 0.901 127 E HN 0.365 nan 8.360 nan 0.000 0.487 128 H N 0.477 119.542 119.070 -0.008 0.000 2.679 128 H HA 0.353 4.906 4.556 -0.006 0.000 0.367 128 H C -2.273 173.021 175.328 -0.057 0.000 1.162 128 H CA -2.259 53.755 56.048 -0.057 0.000 1.181 128 H CB 1.583 31.312 29.762 -0.054 0.000 1.693 128 H HN 0.149 nan 8.280 nan 0.000 0.538 129 P HA 0.181 nan 4.420 nan 0.000 0.289 129 P C -1.122 176.195 177.300 0.028 0.000 1.299 129 P CA -0.242 62.827 63.100 -0.053 0.000 0.766 129 P CB 1.536 33.077 31.700 -0.265 0.000 1.226 130 Y N -0.941 119.434 120.300 0.124 0.000 2.521 130 Y HA 0.533 5.080 4.550 -0.006 0.000 0.332 130 Y C -1.789 174.299 175.900 0.313 0.000 1.121 130 Y CA -1.059 57.171 58.100 0.217 0.000 1.037 130 Y CB 1.480 40.034 38.460 0.157 0.000 1.330 130 Y HN 0.271 nan 8.280 nan 0.000 0.452 131 L N 7.311 128.678 121.223 0.241 0.000 2.386 131 L HA 0.818 5.155 4.340 -0.006 0.000 0.271 131 L C -1.895 174.964 176.870 -0.018 0.000 0.993 131 L CA -0.858 53.902 54.840 -0.133 0.000 0.819 131 L CB 1.423 43.114 42.059 -0.613 0.000 1.294 131 L HN 0.473 nan 8.230 nan 0.000 0.414 132 F N 1.640 121.561 119.950 -0.048 0.000 2.601 132 F HA 0.886 5.409 4.527 -0.006 0.000 0.309 132 F C -0.536 175.298 175.800 0.057 0.000 1.089 132 F CA -0.646 57.378 58.000 0.041 0.000 0.940 132 F CB 1.201 40.329 39.000 0.213 0.000 1.273 132 F HN 0.589 nan 8.300 nan 0.000 0.450 133 S N 1.896 117.803 115.700 0.345 0.000 2.651 133 S HA 0.667 5.133 4.470 -0.006 0.000 0.291 133 S C -0.884 173.982 174.600 0.443 0.000 1.141 133 S CA -0.559 57.778 58.200 0.228 0.000 1.027 133 S CB 1.846 65.093 63.200 0.079 0.000 1.043 133 S HN 0.880 nan 8.310 nan 0.000 0.530 134 Q N 0.816 120.783 119.800 0.279 0.000 3.258 134 Q HA 0.287 4.623 4.340 -0.006 0.000 0.214 134 Q C -0.488 175.594 176.000 0.137 0.000 0.873 134 Q CA -0.374 55.582 55.803 0.255 0.000 0.752 134 Q CB 0.727 29.668 28.738 0.338 0.000 1.396 134 Q HN 0.936 nan 8.270 nan 0.000 0.463 135 C N 0.805 120.166 119.300 0.101 0.000 2.464 135 C HA 0.056 4.513 4.460 -0.006 0.000 0.278 135 C C 1.391 176.442 174.990 0.102 0.000 1.375 135 C CA 0.276 59.368 59.018 0.124 0.000 1.761 135 C CB -0.181 27.606 27.740 0.078 0.000 1.944 135 C HN 0.604 nan 8.230 nan 0.000 0.509 136 Q N 0.274 120.084 119.800 0.017 0.000 2.313 136 Q HA 0.346 4.682 4.340 -0.006 0.000 0.266 136 Q C 0.833 176.605 176.000 -0.381 0.000 0.989 136 Q CA 0.174 55.842 55.803 -0.225 0.000 0.890 136 Q CB 0.970 29.555 28.738 -0.255 0.000 1.200 136 Q HN 0.494 nan 8.270 nan 0.000 0.396 137 A N 4.894 127.299 122.820 -0.691 0.000 1.871 137 A HA 0.032 4.349 4.320 -0.006 0.000 0.211 137 A C 1.232 178.465 177.584 -0.584 0.000 1.207 137 A CA 0.909 52.225 52.037 -1.200 0.000 0.620 137 A CB -0.020 17.766 19.000 -2.024 0.000 0.860 137 A HN 0.837 nan 8.150 nan 0.000 0.450 138 I N -4.999 115.244 120.570 -0.545 0.000 3.283 138 I HA 0.426 4.592 4.170 -0.006 0.000 0.342 138 I C 0.219 176.108 176.117 -0.380 0.000 1.510 138 I CA -0.303 60.812 61.300 -0.309 0.000 1.006 138 I CB 0.162 38.039 38.000 -0.204 0.000 1.596 138 I HN 0.125 nan 8.210 nan 0.000 0.509 139 H N -0.396 118.646 119.070 -0.047 0.000 2.586 139 H HA 0.166 4.719 4.556 -0.005 0.000 0.273 139 H C 1.877 177.193 175.328 -0.021 0.000 0.997 139 H CA 0.178 56.212 56.048 -0.025 0.000 1.177 139 H CB 0.607 30.357 29.762 -0.020 0.000 1.471 139 H HN 0.666 nan 8.280 nan 0.000 0.538 140 C N 2.284 121.621 119.300 0.061 0.000 2.413 140 C HA -0.144 4.313 4.460 -0.006 0.000 0.277 140 C C 2.991 177.961 174.990 -0.035 0.000 1.265 140 C CA 1.169 60.191 59.018 0.006 0.000 1.752 140 C CB -0.721 27.016 27.740 -0.005 0.000 1.998 140 C HN 0.633 nan 8.230 nan 0.000 0.489 141 R N 0.955 121.439 120.500 -0.027 0.000 2.241 141 R HA -0.015 4.321 4.340 -0.006 0.000 0.224 141 R C 1.688 177.961 176.300 -0.045 0.000 1.101 141 R CA 1.663 57.731 56.100 -0.053 0.000 0.995 141 R CB -0.565 29.712 30.300 -0.037 0.000 0.870 141 R HN 0.500 nan 8.270 nan 0.000 0.463 142 A N 0.616 123.439 122.820 0.004 0.000 2.275 142 A HA 0.257 4.574 4.320 -0.006 0.000 0.212 142 A C 1.676 179.269 177.584 0.015 0.000 1.201 142 A CA 0.028 52.081 52.037 0.027 0.000 0.843 142 A CB -0.007 19.045 19.000 0.087 0.000 0.873 142 A HN 0.332 nan 8.150 nan 0.000 0.492 143 I N -1.191 119.359 120.570 -0.033 0.000 3.300 143 I HA 0.216 4.383 4.170 -0.006 0.000 0.279 143 I C -0.067 175.935 176.117 -0.191 0.000 1.172 143 I CA 0.326 61.607 61.300 -0.033 0.000 1.431 143 I CB 0.513 38.486 38.000 -0.045 0.000 1.240 143 I HN 0.357 nan 8.210 nan 0.000 0.453 144 L N -3.015 118.003 121.223 -0.342 0.000 2.622 144 L HA 0.667 5.003 4.340 -0.006 0.000 0.258 144 L C -3.195 173.400 176.870 -0.459 0.000 0.996 144 L CA -1.968 52.440 54.840 -0.720 0.000 0.858 144 L CB 0.691 42.351 42.059 -0.665 0.000 1.449 144 L HN -0.296 nan 8.230 nan 0.000 0.411 145 P HA 0.418 nan 4.420 nan 0.000 0.271 145 P C -0.900 176.284 177.300 -0.194 0.000 1.220 145 P CA -0.244 62.697 63.100 -0.266 0.000 0.768 145 P CB 0.595 32.151 31.700 -0.239 0.000 0.848 146 C N 0.771 119.996 119.300 -0.126 0.000 3.306 146 C HA 0.379 4.836 4.460 -0.006 0.000 0.335 146 C C -0.869 174.092 174.990 -0.048 0.000 1.382 146 C CA -0.958 58.007 59.018 -0.088 0.000 1.254 146 C CB 0.837 28.518 27.740 -0.097 0.000 1.555 146 C HN 0.444 nan 8.230 nan 0.000 0.463 147 Q N 1.180 120.963 119.800 -0.028 0.000 2.402 147 Q HA 0.211 4.548 4.340 -0.006 0.000 0.238 147 Q C -0.613 175.393 176.000 0.010 0.000 1.126 147 Q CA 0.326 56.125 55.803 -0.007 0.000 0.904 147 Q CB 0.349 29.086 28.738 -0.002 0.000 1.357 147 Q HN 0.615 nan 8.270 nan 0.000 0.491 148 D N 2.536 122.950 120.400 0.023 0.000 2.713 148 D HA 0.051 4.687 4.640 -0.006 0.000 0.229 148 D C -0.970 175.400 176.300 0.117 0.000 1.136 148 D CA 0.191 54.227 54.000 0.060 0.000 1.010 148 D CB 0.184 41.008 40.800 0.040 0.000 1.084 148 D HN 0.314 nan 8.370 nan 0.000 0.495 149 T N 0.590 115.202 114.554 0.097 0.000 2.933 149 T HA 0.405 4.751 4.350 -0.006 0.000 0.305 149 T C -2.406 172.309 174.700 0.025 0.000 1.092 149 T CA -1.666 60.473 62.100 0.065 0.000 1.008 149 T CB 2.062 70.941 68.868 0.017 0.000 1.102 149 T HN -0.089 nan 8.240 nan 0.000 0.469 150 P HA 0.083 nan 4.420 nan 0.000 0.245 150 P C 1.120 178.365 177.300 -0.092 0.000 1.212 150 P CA 0.217 63.273 63.100 -0.073 0.000 0.774 150 P CB -0.045 31.447 31.700 -0.348 0.000 0.999 151 S N -1.562 114.082 115.700 -0.093 0.000 2.607 151 S HA 0.071 4.538 4.470 -0.006 0.000 0.224 151 S C 0.736 175.318 174.600 -0.029 0.000 0.969 151 S CA -0.031 58.130 58.200 -0.065 0.000 0.927 151 S CB -0.670 62.497 63.200 -0.055 0.000 0.772 151 S HN -0.075 nan 8.310 nan 0.000 0.533 152 V N 1.629 121.534 119.914 -0.015 0.000 2.540 152 V HA 0.490 4.607 4.120 -0.006 0.000 0.302 152 V C -0.516 175.580 176.094 0.004 0.000 1.035 152 V CA -0.814 61.485 62.300 -0.001 0.000 0.873 152 V CB 1.971 33.795 31.823 0.002 0.000 0.992 152 V HN 0.251 nan 8.190 nan 0.000 0.428 153 K N 5.303 125.711 120.400 0.013 0.000 2.324 153 K HA 0.854 5.171 4.320 -0.006 0.000 0.253 153 K C -1.285 175.335 176.600 0.033 0.000 0.932 153 K CA -0.695 55.606 56.287 0.023 0.000 0.799 153 K CB 2.514 35.038 32.500 0.040 0.000 1.154 153 K HN 0.632 nan 8.250 nan 0.000 0.425 154 L N -1.543 119.705 121.223 0.043 0.000 2.393 154 L HA 0.621 4.958 4.340 -0.006 0.000 0.260 154 L C -0.014 176.909 176.870 0.089 0.000 1.002 154 L CA -0.966 53.909 54.840 0.058 0.000 0.818 154 L CB 1.779 43.859 42.059 0.034 0.000 1.369 154 L HN 0.617 nan 8.230 nan 0.000 0.412 155 T N -1.228 113.397 114.554 0.118 0.000 2.816 155 T HA 0.664 5.011 4.350 -0.006 0.000 0.282 155 T C -0.604 174.110 174.700 0.023 0.000 0.993 155 T CA -0.231 61.951 62.100 0.137 0.000 0.994 155 T CB 1.089 70.094 68.868 0.229 0.000 1.025 155 T HN 0.905 nan 8.240 nan 0.000 0.529 156 Y N -1.655 118.571 120.300 -0.125 0.000 2.581 156 Y HA 0.691 5.238 4.550 -0.005 0.000 0.337 156 Y C -0.820 175.076 175.900 -0.007 0.000 1.108 156 Y CA -1.174 56.729 58.100 -0.329 0.000 1.033 156 Y CB 1.060 39.394 38.460 -0.210 0.000 1.318 156 Y HN 1.018 nan 8.280 nan 0.000 0.459 157 T N 0.269 114.997 114.554 0.289 0.000 2.916 157 T HA 0.983 5.330 4.350 -0.006 0.000 0.292 157 T C -0.792 174.174 174.700 0.443 0.000 1.055 157 T CA -0.386 61.962 62.100 0.413 0.000 1.009 157 T CB 1.735 70.927 68.868 0.540 0.000 1.118 157 T HN 1.634 nan 8.240 nan 0.000 0.497 158 A N 1.305 124.359 122.820 0.390 0.000 2.574 158 A HA 0.742 5.059 4.320 -0.006 0.000 0.297 158 A C -1.341 176.411 177.584 0.279 0.000 1.062 158 A CA -1.011 51.179 52.037 0.255 0.000 0.686 158 A CB 1.448 20.655 19.000 0.345 0.000 1.285 158 A HN 0.857 nan 8.150 nan 0.000 0.403 159 E N 0.753 121.037 120.200 0.140 0.000 2.218 159 E HA 0.536 4.883 4.350 -0.006 0.000 0.263 159 E C -1.440 175.250 176.600 0.150 0.000 0.879 159 E CA -0.745 55.747 56.400 0.154 0.000 0.762 159 E CB 2.441 32.206 29.700 0.108 0.000 1.166 159 E HN 0.331 nan 8.360 nan 0.000 0.415 160 V N 2.162 122.213 119.914 0.229 0.000 2.407 160 V HA 0.283 4.400 4.120 -0.006 0.000 0.291 160 V C -0.192 176.023 176.094 0.201 0.000 1.018 160 V CA -0.739 61.685 62.300 0.208 0.000 0.842 160 V CB 1.681 33.670 31.823 0.276 0.000 0.996 160 V HN 0.625 nan 8.190 nan 0.000 0.426 161 S N 4.645 120.420 115.700 0.126 0.000 2.475 161 S HA 0.769 5.236 4.470 -0.006 0.000 0.281 161 S C -0.468 174.217 174.600 0.142 0.000 1.198 161 S CA -0.373 57.897 58.200 0.116 0.000 1.063 161 S CB 0.992 64.231 63.200 0.065 0.000 0.972 161 S HN 1.119 nan 8.310 nan 0.000 0.486 162 V N 2.414 122.440 119.914 0.186 0.000 3.078 162 V HA 0.758 4.875 4.120 -0.006 0.000 0.311 162 V C -3.071 173.142 176.094 0.198 0.000 1.138 162 V CA -2.915 59.519 62.300 0.223 0.000 1.007 162 V CB 1.115 33.097 31.823 0.264 0.000 1.045 162 V HN 0.616 nan 8.190 nan 0.000 0.432 163 P HA 0.107 nan 4.420 nan 0.000 0.264 163 P C 0.518 177.880 177.300 0.103 0.000 1.183 163 P CA 0.154 63.338 63.100 0.140 0.000 0.763 163 P CB 0.339 32.114 31.700 0.126 0.000 0.807 164 K N 3.795 124.238 120.400 0.072 0.000 2.283 164 K HA -0.147 4.169 4.320 -0.006 0.000 0.202 164 K C 0.947 177.575 176.600 0.046 0.000 1.048 164 K CA 1.197 57.520 56.287 0.060 0.000 0.948 164 K CB -0.215 32.306 32.500 0.034 0.000 0.742 164 K HN 0.382 nan 8.250 nan 0.000 0.458 165 E N 1.473 121.669 120.200 -0.006 0.000 2.511 165 E HA 0.020 4.367 4.350 -0.006 0.000 0.196 165 E C 0.640 177.144 176.600 -0.160 0.000 1.066 165 E CA 0.189 56.537 56.400 -0.086 0.000 0.871 165 E CB -0.181 29.431 29.700 -0.147 0.000 0.863 165 E HN 0.383 nan 8.360 nan 0.000 0.520 166 L N 0.470 121.649 121.223 -0.073 0.000 2.331 166 L HA 0.520 4.857 4.340 -0.006 0.000 0.268 166 L C -0.203 176.689 176.870 0.038 0.000 1.015 166 L CA -1.336 53.459 54.840 -0.075 0.000 0.807 166 L CB 1.904 43.916 42.059 -0.078 0.000 1.293 166 L HN -0.238 nan 8.230 nan 0.000 0.451 167 V N 0.401 120.248 119.914 -0.111 0.000 2.604 167 V HA 0.664 4.780 4.120 -0.006 0.000 0.305 167 V C -0.082 175.694 176.094 -0.531 0.000 1.043 167 V CA -0.626 61.452 62.300 -0.370 0.000 0.888 167 V CB 1.704 33.399 31.823 -0.213 0.000 0.995 167 V HN 0.845 nan 8.190 nan 0.000 0.429 168 A N 5.659 127.925 122.820 -0.924 0.000 2.305 168 A HA 0.941 5.257 4.320 -0.006 0.000 0.322 168 A C -0.892 176.478 177.584 -0.357 0.000 1.187 168 A CA -0.450 51.306 52.037 -0.468 0.000 0.825 168 A CB 0.705 19.620 19.000 -0.143 0.000 1.164 168 A HN 0.787 nan 8.150 nan 0.000 0.498 169 L N 1.917 122.917 121.223 -0.372 0.000 2.388 169 L HA 0.687 5.024 4.340 -0.006 0.000 0.264 169 L C -0.231 176.304 176.870 -0.558 0.000 0.998 169 L CA -0.353 54.244 54.840 -0.405 0.000 0.817 169 L CB 2.204 43.928 42.059 -0.558 0.000 1.338 169 L HN 0.742 nan 8.230 nan 0.000 0.414 170 M N 0.039 119.207 119.600 -0.719 0.000 2.704 170 M HA 0.317 4.794 4.480 -0.006 0.000 0.284 170 M C -0.078 176.096 176.300 -0.210 0.000 1.275 170 M CA -0.738 54.239 55.300 -0.539 0.000 0.811 170 M CB 2.404 34.492 32.600 -0.853 0.000 1.741 170 M HN 0.554 nan 8.290 nan 0.000 0.458 171 S N 0.397 116.047 115.700 -0.085 0.000 4.085 171 S HA 0.629 5.096 4.470 -0.006 0.000 0.189 171 S C -0.330 174.269 174.600 -0.001 0.000 1.392 171 S CA -0.360 57.810 58.200 -0.051 0.000 0.972 171 S CB -1.054 62.094 63.200 -0.087 0.000 1.482 171 S HN 0.718 nan 8.310 nan 0.000 0.446 172 A N 1.961 124.773 122.820 -0.013 0.000 2.566 172 A HA 0.602 4.919 4.320 -0.006 0.000 0.290 172 A C -0.924 176.727 177.584 0.112 0.000 1.071 172 A CA -0.944 51.083 52.037 -0.018 0.000 0.658 172 A CB 0.535 19.470 19.000 -0.109 0.000 1.285 172 A HN 0.374 nan 8.150 nan 0.000 0.427 173 I N 1.451 122.086 120.570 0.108 0.000 2.496 173 I HA 0.214 4.381 4.170 -0.006 0.000 0.285 173 I C 0.919 177.146 176.117 0.184 0.000 1.080 173 I CA 0.037 61.421 61.300 0.140 0.000 1.404 173 I CB 0.565 38.620 38.000 0.093 0.000 1.403 173 I HN 0.657 nan 8.210 nan 0.000 0.539 174 R N 3.782 124.386 120.500 0.173 0.000 2.537 174 R HA 0.012 4.349 4.340 -0.006 0.000 0.280 174 R C -0.147 176.140 176.300 -0.022 0.000 1.058 174 R CA 0.135 56.269 56.100 0.056 0.000 1.057 174 R CB 0.428 30.786 30.300 0.097 0.000 0.973 174 R HN 0.479 nan 8.270 nan 0.000 0.438 175 D N 1.123 121.434 120.400 -0.149 0.000 2.650 175 D HA 0.218 4.855 4.640 -0.006 0.000 0.265 175 D C -0.215 176.023 176.300 -0.104 0.000 1.339 175 D CA 0.425 54.373 54.000 -0.087 0.000 0.816 175 D CB 0.528 41.293 40.800 -0.058 0.000 1.091 175 D HN 0.781 nan 8.370 nan 0.000 0.483 176 G N 0.823 109.556 108.800 -0.111 0.000 2.497 176 G HA2 0.153 4.110 3.960 -0.006 0.000 0.686 176 G HA3 0.153 4.110 3.960 -0.006 0.000 0.686 176 G C -1.078 173.735 174.900 -0.145 0.000 1.288 176 G CA -0.456 44.589 45.100 -0.093 0.000 0.899 176 G HN 0.305 nan 8.290 nan 0.000 0.608 177 E N -1.614 118.489 120.200 -0.161 0.000 2.356 177 E HA 0.822 5.169 4.350 -0.006 0.000 0.275 177 E C -0.395 176.067 176.600 -0.230 0.000 0.904 177 E CA -0.473 55.736 56.400 -0.318 0.000 0.757 177 E CB 2.453 31.844 29.700 -0.514 0.000 1.232 177 E HN 1.423 nan 8.360 nan 0.000 0.442 178 T N -1.150 113.257 114.554 -0.244 0.000 2.868 178 T HA 0.546 4.893 4.350 -0.006 0.000 0.306 178 T C -2.946 171.668 174.700 -0.144 0.000 1.224 178 T CA -2.149 59.862 62.100 -0.149 0.000 1.012 178 T CB 1.287 70.100 68.868 -0.093 0.000 1.221 178 T HN 0.253 nan 8.240 nan 0.000 0.499 179 P HA 0.250 nan 4.420 nan 0.000 0.269 179 P C -0.722 176.548 177.300 -0.049 0.000 1.215 179 P CA -0.153 62.907 63.100 -0.066 0.000 0.780 179 P CB 0.302 31.978 31.700 -0.040 0.000 0.898 180 D N 2.957 123.338 120.400 -0.032 0.000 2.325 180 D HA 0.090 4.727 4.640 -0.006 0.000 0.251 180 D C -1.568 174.728 176.300 -0.007 0.000 1.196 180 D CA -2.012 51.980 54.000 -0.014 0.000 0.866 180 D CB 0.589 41.390 40.800 0.002 0.000 1.101 180 D HN 0.110 nan 8.370 nan 0.000 0.476 181 P HA -0.068 nan 4.420 nan 0.000 0.220 181 P C 0.568 177.869 177.300 0.001 0.000 1.148 181 P CA 0.918 64.016 63.100 -0.003 0.000 0.803 181 P CB 0.325 32.024 31.700 -0.002 0.000 0.782 182 E N -1.190 119.012 120.200 0.004 0.000 2.435 182 E HA -0.023 4.324 4.350 -0.006 0.000 0.195 182 E C 0.132 176.737 176.600 0.007 0.000 1.029 182 E CA 0.436 56.839 56.400 0.005 0.000 0.865 182 E CB -0.009 29.694 29.700 0.006 0.000 0.833 182 E HN 0.137 nan 8.360 nan 0.000 0.510 183 D N -0.918 119.487 120.400 0.009 0.000 2.296 183 D HA 0.078 4.715 4.640 -0.006 0.000 0.224 183 D C -2.452 173.857 176.300 0.014 0.000 1.324 183 D CA -1.594 52.414 54.000 0.014 0.000 0.940 183 D CB 1.149 41.961 40.800 0.020 0.000 1.492 183 D HN -0.268 nan 8.370 nan 0.000 0.531 184 P HA -0.082 nan 4.420 nan 0.000 0.228 184 P C 1.210 178.519 177.300 0.015 0.000 1.151 184 P CA 0.824 63.929 63.100 0.009 0.000 0.770 184 P CB 0.213 31.918 31.700 0.008 0.000 0.786 185 S N -2.031 113.684 115.700 0.024 0.000 2.607 185 S HA 0.068 4.535 4.470 -0.006 0.000 0.224 185 S C 0.855 175.480 174.600 0.042 0.000 0.969 185 S CA -0.001 58.219 58.200 0.034 0.000 0.927 185 S CB -0.393 62.832 63.200 0.040 0.000 0.772 185 S HN 0.077 nan 8.310 nan 0.000 0.533 186 R N 0.162 120.684 120.500 0.036 0.000 2.892 186 R HA 0.644 4.981 4.340 -0.006 0.000 0.265 186 R C -0.938 175.370 176.300 0.014 0.000 1.025 186 R CA -0.863 55.264 56.100 0.046 0.000 0.982 186 R CB 1.365 31.698 30.300 0.056 0.000 1.185 186 R HN 0.094 nan 8.270 nan 0.000 0.484 187 K N 1.113 121.521 120.400 0.013 0.000 2.318 187 K HA 0.502 4.818 4.320 -0.006 0.000 0.249 187 K C -0.729 175.824 176.600 -0.078 0.000 0.942 187 K CA -0.669 55.563 56.287 -0.092 0.000 0.808 187 K CB 2.062 34.436 32.500 -0.210 0.000 1.189 187 K HN 0.357 nan 8.250 nan 0.000 0.428 188 I N 2.823 123.299 120.570 -0.156 0.000 2.339 188 I HA 0.260 4.427 4.170 -0.006 0.000 0.290 188 I C -0.964 175.027 176.117 -0.211 0.000 0.994 188 I CA -0.726 60.528 61.300 -0.077 0.000 1.191 188 I CB 0.660 38.638 38.000 -0.037 0.000 1.343 188 I HN 0.421 nan 8.210 nan 0.000 0.458 189 Y N 5.557 125.848 120.300 -0.015 0.000 2.360 189 Y HA 0.484 5.031 4.550 -0.005 0.000 0.337 189 Y C 0.063 175.777 175.900 -0.310 0.000 1.039 189 Y CA -0.569 57.434 58.100 -0.163 0.000 1.109 189 Y CB 1.494 39.913 38.460 -0.069 0.000 1.201 189 Y HN 0.384 nan 8.280 nan 0.000 0.458 190 K N 2.932 123.072 120.400 -0.433 0.000 2.208 190 K HA 0.712 5.029 4.320 -0.006 0.000 0.247 190 K C -1.712 174.386 176.600 -0.837 0.000 0.953 190 K CA -0.778 55.282 56.287 -0.379 0.000 0.837 190 K CB 1.778 34.197 32.500 -0.136 0.000 1.131 190 K HN 0.413 nan 8.250 nan 0.000 0.431 191 F N 1.093 121.106 119.950 0.105 0.000 2.619 191 F HA 0.524 5.048 4.527 -0.005 0.000 0.308 191 F C -0.701 175.109 175.800 0.016 0.000 1.097 191 F CA -0.902 57.134 58.000 0.060 0.000 0.953 191 F CB 1.520 40.571 39.000 0.085 0.000 1.287 191 F HN 0.299 nan 8.300 nan 0.000 0.446 192 I N 2.226 122.866 120.570 0.118 0.000 2.534 192 I HA 0.472 4.639 4.170 -0.006 0.000 0.288 192 I C -1.585 174.442 176.117 -0.150 0.000 1.077 192 I CA -0.550 60.742 61.300 -0.014 0.000 1.051 192 I CB 1.669 39.684 38.000 0.025 0.000 1.234 192 I HN 0.619 nan 8.210 nan 0.000 0.425 193 Q N 6.604 126.190 119.800 -0.356 0.000 2.413 193 Q HA 0.367 4.704 4.340 -0.006 0.000 0.258 193 Q C -0.563 175.361 176.000 -0.128 0.000 1.037 193 Q CA -0.249 55.362 55.803 -0.319 0.000 0.764 193 Q CB 1.433 29.758 28.738 -0.689 0.000 1.217 193 Q HN 0.633 nan 8.270 nan 0.000 0.490 194 K N 1.684 122.048 120.400 -0.060 0.000 2.426 194 K HA 0.167 4.484 4.320 -0.006 0.000 0.193 194 K C -0.165 176.388 176.600 -0.078 0.000 1.028 194 K CA 0.188 56.446 56.287 -0.049 0.000 1.047 194 K CB 0.696 33.158 32.500 -0.062 0.000 0.821 194 K HN 0.300 nan 8.250 nan 0.000 0.513 195 V N 3.369 123.241 119.914 -0.071 0.000 2.407 195 V HA 0.179 4.296 4.120 -0.006 0.000 0.278 195 V C -2.414 173.698 176.094 0.029 0.000 1.037 195 V CA -2.433 59.795 62.300 -0.120 0.000 0.900 195 V CB 1.168 32.760 31.823 -0.385 0.000 0.983 195 V HN -0.026 nan 8.190 nan 0.000 0.459 196 P HA 0.286 nan 4.420 nan 0.000 0.267 196 P C -0.612 176.775 177.300 0.145 0.000 1.205 196 P CA 0.268 63.414 63.100 0.076 0.000 0.765 196 P CB 0.282 32.006 31.700 0.040 0.000 0.828 197 I N 0.959 121.601 120.570 0.120 0.000 2.934 197 I HA 0.715 4.881 4.170 -0.006 0.000 0.306 197 I C -2.759 173.348 176.117 -0.015 0.000 1.110 197 I CA -3.475 57.870 61.300 0.077 0.000 1.019 197 I CB 2.657 40.700 38.000 0.071 0.000 1.227 197 I HN 0.070 nan 8.210 nan 0.000 0.434 198 P HA 0.063 nan 4.420 nan 0.000 0.274 198 P C 0.808 178.004 177.300 -0.175 0.000 1.231 198 P CA -0.344 62.686 63.100 -0.117 0.000 0.790 198 P CB 1.173 32.799 31.700 -0.124 0.000 0.951 199 C N 0.552 119.821 119.300 -0.052 0.000 2.437 199 C HA -0.098 4.358 4.460 -0.006 0.000 0.283 199 C C 2.579 177.545 174.990 -0.039 0.000 1.424 199 C CA 0.319 59.300 59.018 -0.061 0.000 1.782 199 C CB -2.613 25.107 27.740 -0.033 0.000 1.833 199 C HN 0.634 nan 8.230 nan 0.000 0.532 200 Y N 0.806 121.134 120.300 0.047 0.000 2.574 200 Y HA 0.260 4.807 4.550 -0.004 0.000 0.294 200 Y C 1.771 177.658 175.900 -0.022 0.000 1.142 200 Y CA 0.541 58.673 58.100 0.053 0.000 1.314 200 Y CB -0.879 37.702 38.460 0.201 0.000 0.991 200 Y HN 0.267 nan 8.280 nan 0.000 0.555 201 L N 0.982 121.943 121.223 -0.436 0.000 2.592 201 L HA 0.224 4.560 4.340 -0.006 0.000 0.227 201 L C 0.222 176.961 176.870 -0.219 0.000 1.127 201 L CA -0.112 54.507 54.840 -0.369 0.000 0.884 201 L CB -0.068 41.705 42.059 -0.476 0.000 1.065 201 L HN 0.174 nan 8.230 nan 0.000 0.457 202 I N 1.033 121.481 120.570 -0.203 0.000 2.471 202 I HA 0.266 4.432 4.170 -0.006 0.000 0.286 202 I C 0.386 176.372 176.117 -0.218 0.000 1.079 202 I CA 0.079 61.219 61.300 -0.267 0.000 1.398 202 I CB 0.855 38.621 38.000 -0.390 0.000 1.403 202 I HN 0.030 nan 8.210 nan 0.000 0.530 203 A N 7.025 129.720 122.820 -0.209 0.000 2.539 203 A HA 0.884 5.201 4.320 -0.006 0.000 0.296 203 A C -1.639 175.880 177.584 -0.109 0.000 1.073 203 A CA -0.496 51.439 52.037 -0.170 0.000 0.700 203 A CB 1.970 20.743 19.000 -0.378 0.000 1.296 203 A HN 0.551 nan 8.150 nan 0.000 0.405 204 L N 1.351 122.571 121.223 -0.004 0.000 2.455 204 L HA 0.815 5.151 4.340 -0.006 0.000 0.264 204 L C -1.612 175.270 176.870 0.020 0.000 0.968 204 L CA -0.357 54.439 54.840 -0.074 0.000 0.827 204 L CB 2.211 44.182 42.059 -0.146 0.000 1.317 204 L HN 0.598 nan 8.230 nan 0.000 0.407 205 V N 4.600 124.446 119.914 -0.113 0.000 2.789 205 V HA 0.764 4.880 4.120 -0.006 0.000 0.311 205 V C -1.006 174.895 176.094 -0.321 0.000 1.073 205 V CA -0.680 61.490 62.300 -0.216 0.000 0.921 205 V CB 2.279 33.888 31.823 -0.355 0.000 1.009 205 V HN 0.536 nan 8.190 nan 0.000 0.426 206 V N 2.682 122.379 119.914 -0.362 0.000 2.569 206 V HA 1.011 5.127 4.120 -0.006 0.000 0.301 206 V C 0.317 176.159 176.094 -0.420 0.000 1.044 206 V CA 0.279 62.416 62.300 -0.272 0.000 0.874 206 V CB 1.364 33.175 31.823 -0.021 0.000 1.002 206 V HN 1.207 nan 8.190 nan 0.000 0.424 207 G N 2.764 111.320 108.800 -0.407 0.000 2.430 207 G HA2 0.605 4.562 3.960 -0.006 0.000 0.300 207 G HA3 0.605 4.562 3.960 -0.006 0.000 0.300 207 G C -0.987 173.820 174.900 -0.154 0.000 1.330 207 G CA -0.076 44.800 45.100 -0.373 0.000 0.813 207 G HN 1.063 nan 8.290 nan 0.000 0.487 208 A N 0.471 123.294 122.820 0.005 0.000 2.990 208 A HA 0.636 4.953 4.320 -0.006 0.000 0.282 208 A C 0.126 177.775 177.584 0.109 0.000 1.688 208 A CA -0.027 52.031 52.037 0.035 0.000 1.391 208 A CB -0.990 18.087 19.000 0.129 0.000 1.112 208 A HN 0.517 nan 8.150 nan 0.000 0.588 209 L N 1.338 122.618 121.223 0.094 0.000 2.322 209 L HA 0.516 4.853 4.340 -0.006 0.000 0.279 209 L C 0.321 177.350 176.870 0.265 0.000 1.036 209 L CA -0.340 54.620 54.840 0.200 0.000 0.807 209 L CB 1.560 43.733 42.059 0.190 0.000 1.226 209 L HN 0.589 nan 8.230 nan 0.000 0.433 210 E N 0.924 121.268 120.200 0.240 0.000 2.359 210 E HA 0.591 4.938 4.350 -0.006 0.000 0.266 210 E C -1.214 175.338 176.600 -0.080 0.000 0.920 210 E CA -0.687 55.775 56.400 0.103 0.000 0.788 210 E CB 2.546 32.275 29.700 0.049 0.000 1.279 210 E HN 0.624 nan 8.360 nan 0.000 0.438 211 S N 1.092 116.559 115.700 -0.388 0.000 2.570 211 S HA 0.722 5.189 4.470 -0.006 0.000 0.286 211 S C -0.714 173.642 174.600 -0.407 0.000 1.099 211 S CA -0.994 56.749 58.200 -0.763 0.000 0.913 211 S CB 2.388 64.554 63.200 -1.724 0.000 1.085 211 S HN 0.561 nan 8.310 nan 0.000 0.480 212 R N 0.954 121.249 120.500 -0.342 0.000 2.574 212 R HA 0.379 4.715 4.340 -0.006 0.000 0.288 212 R C -1.149 175.063 176.300 -0.146 0.000 1.004 212 R CA -0.441 55.551 56.100 -0.180 0.000 0.895 212 R CB 1.789 32.034 30.300 -0.090 0.000 1.191 212 R HN 0.878 nan 8.270 nan 0.000 0.444 213 Q N 4.259 124.002 119.800 -0.095 0.000 2.313 213 Q HA 0.193 4.530 4.340 -0.006 0.000 0.266 213 Q C 0.466 176.463 176.000 -0.005 0.000 0.989 213 Q CA 0.073 55.849 55.803 -0.046 0.000 0.890 213 Q CB 0.824 29.548 28.738 -0.023 0.000 1.200 213 Q HN 0.783 nan 8.270 nan 0.000 0.396 214 I N 0.055 120.639 120.570 0.024 0.000 4.240 214 I HA 0.589 4.756 4.170 -0.006 0.000 0.331 214 I C 0.370 176.521 176.117 0.057 0.000 1.381 214 I CA -0.252 61.078 61.300 0.049 0.000 1.136 214 I CB 1.057 39.104 38.000 0.079 0.000 1.137 214 I HN 0.527 nan 8.210 nan 0.000 0.411 215 G N 1.334 110.168 108.800 0.057 0.000 2.550 215 G HA2 0.396 4.353 3.960 -0.006 0.000 0.293 215 G HA3 0.396 4.353 3.960 -0.006 0.000 0.293 215 G C -2.731 172.205 174.900 0.059 0.000 1.402 215 G CA -0.407 44.728 45.100 0.058 0.000 0.784 215 G HN -0.243 nan 8.290 nan 0.000 0.482 216 P HA -0.017 nan 4.420 nan 0.000 0.223 216 P C 0.826 178.173 177.300 0.078 0.000 1.151 216 P CA 0.869 64.004 63.100 0.059 0.000 0.787 216 P CB 0.203 31.936 31.700 0.054 0.000 0.788 217 R N -1.952 118.604 120.500 0.093 0.000 2.642 217 R HA 0.390 4.727 4.340 -0.006 0.000 0.435 217 R C -0.775 175.618 176.300 0.154 0.000 1.046 217 R CA -0.326 55.850 56.100 0.127 0.000 1.103 217 R CB -0.205 30.180 30.300 0.141 0.000 1.425 217 R HN -0.207 nan 8.270 nan 0.000 0.586 218 T N 1.910 116.541 114.554 0.129 0.000 3.011 218 T HA 0.412 4.758 4.350 -0.006 0.000 0.303 218 T C -0.706 174.045 174.700 0.085 0.000 0.997 218 T CA -0.533 61.651 62.100 0.140 0.000 1.007 218 T CB 1.868 70.842 68.868 0.177 0.000 1.017 218 T HN 0.108 nan 8.240 nan 0.000 0.443 219 L N 2.524 123.789 121.223 0.070 0.000 2.325 219 L HA 0.751 5.088 4.340 -0.006 0.000 0.278 219 L C 0.039 176.884 176.870 -0.043 0.000 1.023 219 L CA -1.282 53.516 54.840 -0.069 0.000 0.811 219 L CB 1.742 43.658 42.059 -0.238 0.000 1.249 219 L HN 0.334 nan 8.230 nan 0.000 0.431 220 V N 2.122 121.980 119.914 -0.093 0.000 2.481 220 V HA 0.413 4.530 4.120 -0.006 0.000 0.286 220 V C -1.304 174.703 176.094 -0.145 0.000 1.042 220 V CA -0.247 62.056 62.300 0.007 0.000 0.928 220 V CB 1.372 33.271 31.823 0.127 0.000 0.986 220 V HN 0.620 nan 8.190 nan 0.000 0.462 221 W N 4.826 126.138 121.300 0.020 0.000 2.632 221 W HA 0.785 5.442 4.660 -0.005 0.000 0.328 221 W C 0.049 176.568 176.519 -0.001 0.000 1.044 221 W CA -0.038 57.307 57.345 -0.000 0.000 1.225 221 W CB 2.094 31.529 29.460 -0.042 0.000 1.396 221 W HN 0.812 nan 8.180 nan 0.000 0.499 222 S N -0.119 115.732 115.700 0.251 0.000 2.655 222 S HA 0.384 4.851 4.470 -0.006 0.000 0.266 222 S C -0.998 173.704 174.600 0.171 0.000 1.149 222 S CA -1.292 57.012 58.200 0.173 0.000 0.818 222 S CB 1.171 64.443 63.200 0.119 0.000 1.130 222 S HN 0.481 nan 8.310 nan 0.000 0.476 223 E N 1.160 121.451 120.200 0.151 0.000 2.408 223 E HA 0.129 4.476 4.350 -0.006 0.000 0.259 223 E C 1.043 177.700 176.600 0.094 0.000 1.110 223 E CA -0.092 56.390 56.400 0.136 0.000 0.929 223 E CB 0.592 30.364 29.700 0.120 0.000 0.971 223 E HN 0.709 nan 8.360 nan 0.000 0.438 224 K N 1.500 121.951 120.400 0.085 0.000 2.152 224 K HA -0.235 4.082 4.320 -0.006 0.000 0.206 224 K C 1.166 177.792 176.600 0.043 0.000 1.048 224 K CA 1.591 57.913 56.287 0.058 0.000 0.933 224 K CB -0.032 32.501 32.500 0.056 0.000 0.721 224 K HN 0.281 nan 8.250 nan 0.000 0.447 225 E N 0.873 121.099 120.200 0.043 0.000 2.209 225 E HA -0.163 4.184 4.350 -0.006 0.000 0.196 225 E C 1.480 178.095 176.600 0.024 0.000 0.993 225 E CA 1.281 57.698 56.400 0.029 0.000 0.819 225 E CB 0.014 29.730 29.700 0.027 0.000 0.745 225 E HN 0.419 nan 8.360 nan 0.000 0.477 226 Q N -1.141 118.680 119.800 0.034 0.000 2.247 226 Q HA 0.153 4.490 4.340 -0.006 0.000 0.211 226 Q C 1.642 177.665 176.000 0.037 0.000 0.861 226 Q CA -0.026 55.796 55.803 0.033 0.000 0.949 226 Q CB 0.684 29.448 28.738 0.043 0.000 1.115 226 Q HN 0.085 nan 8.270 nan 0.000 0.507 227 V N 0.770 120.705 119.914 0.036 0.000 2.255 227 V HA -0.302 3.815 4.120 -0.006 0.000 0.247 227 V C 2.178 178.285 176.094 0.021 0.000 1.051 227 V CA 2.315 64.632 62.300 0.029 0.000 1.018 227 V CB -0.338 31.491 31.823 0.010 0.000 0.641 227 V HN 0.481 nan 8.190 nan 0.000 0.445 228 E N 0.137 120.344 120.200 0.012 0.000 2.051 228 E HA -0.295 4.051 4.350 -0.006 0.000 0.192 228 E C 2.341 178.950 176.600 0.015 0.000 0.991 228 E CA 1.718 58.124 56.400 0.011 0.000 0.799 228 E CB -0.096 29.602 29.700 -0.004 0.000 0.748 228 E HN 0.549 nan 8.360 nan 0.000 0.449 229 K N -0.046 120.352 120.400 -0.003 0.000 2.097 229 K HA -0.086 4.230 4.320 -0.006 0.000 0.205 229 K C 2.218 178.787 176.600 -0.052 0.000 1.050 229 K CA 1.449 57.726 56.287 -0.017 0.000 0.938 229 K CB 0.034 32.515 32.500 -0.031 0.000 0.718 229 K HN -0.017 nan 8.250 nan 0.000 0.442 230 S N 0.536 116.208 115.700 -0.048 0.000 2.368 230 S HA -0.124 4.342 4.470 -0.006 0.000 0.225 230 S C 1.999 176.564 174.600 -0.058 0.000 1.030 230 S CA 1.109 59.249 58.200 -0.100 0.000 0.999 230 S CB -0.216 63.060 63.200 0.127 0.000 0.844 230 S HN 0.509 nan 8.310 nan 0.000 0.459 231 A N 0.440 123.283 122.820 0.038 0.000 1.933 231 A HA -0.131 4.186 4.320 -0.006 0.000 0.218 231 A C 1.964 179.582 177.584 0.058 0.000 1.175 231 A CA 1.561 53.640 52.037 0.069 0.000 0.628 231 A CB -0.872 18.163 19.000 0.059 0.000 0.814 231 A HN 0.593 nan 8.150 nan 0.000 0.444 232 Y N 0.299 120.554 120.300 -0.074 0.000 2.163 232 Y HA -0.128 4.419 4.550 -0.006 0.000 0.288 232 Y C 2.339 178.163 175.900 -0.126 0.000 1.136 232 Y CA 2.168 60.224 58.100 -0.073 0.000 1.147 232 Y CB -0.258 38.159 38.460 -0.072 0.000 0.987 232 Y HN 0.390 nan 8.280 nan 0.000 0.509 233 E N -0.198 119.870 120.200 -0.219 0.000 2.118 233 E HA -0.173 4.174 4.350 -0.006 0.000 0.195 233 E C 0.815 177.161 176.600 -0.424 0.000 0.992 233 E CA 1.564 57.683 56.400 -0.467 0.000 0.804 233 E CB -0.355 28.808 29.700 -0.896 0.000 0.741 233 E HN 0.450 nan 8.360 nan 0.000 0.458 234 F N -0.149 119.809 119.950 0.013 0.000 2.684 234 F HA 0.245 4.769 4.527 -0.005 0.000 0.298 234 F C 1.744 177.552 175.800 0.014 0.000 1.120 234 F CA 0.157 58.181 58.000 0.040 0.000 1.332 234 F CB -0.332 38.718 39.000 0.084 0.000 0.986 234 F HN -0.016 nan 8.300 nan 0.000 0.524 235 S N -0.644 115.078 115.700 0.037 0.000 2.442 235 S HA -0.198 4.269 4.470 -0.006 0.000 0.236 235 S C 1.369 175.992 174.600 0.038 0.000 1.007 235 S CA 1.135 59.340 58.200 0.009 0.000 0.965 235 S CB -0.469 62.667 63.200 -0.106 0.000 0.773 235 S HN 0.539 nan 8.310 nan 0.000 0.504 236 E N 0.871 121.108 120.200 0.061 0.000 2.511 236 E HA 0.039 4.386 4.350 -0.006 0.000 0.196 236 E C 1.427 178.073 176.600 0.078 0.000 1.066 236 E CA 0.570 57.008 56.400 0.064 0.000 0.871 236 E CB -0.304 29.450 29.700 0.090 0.000 0.863 236 E HN 0.538 nan 8.360 nan 0.000 0.520 237 T N 1.219 115.842 114.554 0.116 0.000 2.684 237 T HA -0.238 4.109 4.350 -0.006 0.000 0.267 237 T C 1.821 176.543 174.700 0.037 0.000 1.036 237 T CA 1.762 63.927 62.100 0.108 0.000 1.148 237 T CB -0.132 68.850 68.868 0.191 0.000 0.863 237 T HN 0.197 nan 8.240 nan 0.000 0.436 238 E N 1.186 121.412 120.200 0.044 0.000 2.077 238 E HA -0.086 4.261 4.350 -0.006 0.000 0.193 238 E C 2.335 178.931 176.600 -0.007 0.000 0.989 238 E CA 1.436 57.843 56.400 0.013 0.000 0.800 238 E CB -0.497 29.221 29.700 0.029 0.000 0.746 238 E HN 0.334 nan 8.360 nan 0.000 0.452 239 S N -0.120 115.579 115.700 -0.003 0.000 2.370 239 S HA -0.169 4.298 4.470 -0.006 0.000 0.226 239 S C 1.921 176.504 174.600 -0.029 0.000 1.033 239 S CA 1.608 59.796 58.200 -0.020 0.000 1.011 239 S CB -0.276 62.906 63.200 -0.030 0.000 0.852 239 S HN 0.346 nan 8.310 nan 0.000 0.457 240 M N 0.468 120.056 119.600 -0.020 0.000 2.175 240 M HA -0.004 4.472 4.480 -0.006 0.000 0.264 240 M C 1.976 178.248 176.300 -0.047 0.000 1.063 240 M CA 1.149 56.435 55.300 -0.022 0.000 1.119 240 M CB -0.519 32.086 32.600 0.008 0.000 1.377 240 M HN 0.243 nan 8.290 nan 0.000 0.415 241 L N 0.097 121.271 121.223 -0.080 0.000 2.046 241 L HA -0.226 4.110 4.340 -0.006 0.000 0.208 241 L C 2.485 179.344 176.870 -0.019 0.000 1.077 241 L CA 1.384 56.168 54.840 -0.095 0.000 0.747 241 L CB -0.520 41.422 42.059 -0.194 0.000 0.896 241 L HN 0.259 nan 8.230 nan 0.000 0.432 242 K N 0.038 120.425 120.400 -0.021 0.000 2.057 242 K HA -0.148 4.168 4.320 -0.006 0.000 0.207 242 K C 2.056 178.640 176.600 -0.027 0.000 1.049 242 K CA 1.331 57.615 56.287 -0.005 0.000 0.931 242 K CB -0.203 32.294 32.500 -0.005 0.000 0.714 242 K HN 0.277 nan 8.250 nan 0.000 0.440 243 I N 0.991 121.535 120.570 -0.044 0.000 2.202 243 I HA -0.250 3.916 4.170 -0.006 0.000 0.242 243 I C 2.526 178.572 176.117 -0.119 0.000 1.091 243 I CA 1.025 62.287 61.300 -0.063 0.000 1.368 243 I CB -0.367 37.603 38.000 -0.050 0.000 1.058 243 I HN 0.115 nan 8.210 nan 0.000 0.410 244 A N 0.412 123.147 122.820 -0.142 0.000 1.940 244 A HA -0.237 4.080 4.320 -0.006 0.000 0.219 244 A C 2.213 179.438 177.584 -0.597 0.000 1.176 244 A CA 1.746 53.573 52.037 -0.350 0.000 0.631 244 A CB -0.596 18.266 19.000 -0.230 0.000 0.814 244 A HN 0.455 nan 8.150 nan 0.000 0.446 245 E N -0.718 119.349 120.200 -0.223 0.000 2.110 245 E HA -0.219 4.128 4.350 -0.006 0.000 0.193 245 E C 1.707 178.234 176.600 -0.121 0.000 0.988 245 E CA 1.127 57.495 56.400 -0.054 0.000 0.804 245 E CB -0.181 29.615 29.700 0.160 0.000 0.745 245 E HN 0.696 nan 8.360 nan 0.000 0.458 246 D N 0.601 120.934 120.400 -0.113 0.000 2.117 246 D HA -0.137 4.499 4.640 -0.006 0.000 0.197 246 D C 1.837 178.050 176.300 -0.144 0.000 0.987 246 D CA 0.982 54.926 54.000 -0.093 0.000 0.829 246 D CB 0.047 40.806 40.800 -0.067 0.000 0.961 246 D HN 0.094 nan 8.370 nan 0.000 0.460 247 L N -1.170 119.918 121.223 -0.226 0.000 2.209 247 L HA 0.218 4.555 4.340 -0.006 0.000 0.207 247 L C 2.353 179.036 176.870 -0.311 0.000 1.094 247 L CA 1.084 55.786 54.840 -0.230 0.000 0.790 247 L CB -0.119 41.812 42.059 -0.213 0.000 0.932 247 L HN 0.143 nan 8.230 nan 0.000 0.447 248 G N -1.220 107.231 108.800 -0.582 0.000 2.850 248 G HA2 0.465 4.421 3.960 -0.006 0.000 0.211 248 G HA3 0.465 4.421 3.960 -0.006 0.000 0.211 248 G C 0.672 175.347 174.900 -0.376 0.000 1.124 248 G CA 0.519 45.167 45.100 -0.753 0.000 0.769 248 G HN 0.493 nan 8.290 nan 0.000 0.535 249 G N -0.330 108.367 108.800 -0.170 0.000 2.549 249 G HA2 0.025 3.982 3.960 -0.006 0.000 0.404 249 G HA3 0.025 3.982 3.960 -0.006 0.000 0.404 249 G C -3.088 172.048 174.900 0.393 0.000 1.292 249 G CA -0.727 44.440 45.100 0.112 0.000 0.935 249 G HN 0.172 nan 8.290 nan 0.000 0.512 250 P HA 0.277 nan 4.420 nan 0.000 0.266 250 P C -0.576 176.988 177.300 0.440 0.000 1.195 250 P CA 0.109 63.402 63.100 0.320 0.000 0.768 250 P CB 0.235 32.027 31.700 0.153 0.000 0.838 251 Y N 3.835 124.315 120.300 0.299 0.000 2.436 251 Y HA 0.204 4.751 4.550 -0.006 0.000 0.343 251 Y C 1.153 177.029 175.900 -0.041 0.000 1.008 251 Y CA -0.089 58.067 58.100 0.093 0.000 1.241 251 Y CB 0.419 38.994 38.460 0.190 0.000 1.153 251 Y HN 0.185 nan 8.280 nan 0.000 0.521 252 V N 2.916 122.404 119.914 -0.711 0.000 3.647 252 V HA 0.074 4.190 4.120 -0.006 0.000 0.279 252 V C 0.422 176.037 176.094 -0.798 0.000 1.314 252 V CA 0.137 62.018 62.300 -0.698 0.000 1.125 252 V CB -0.771 30.620 31.823 -0.720 0.000 0.907 252 V HN 0.838 nan 8.190 nan 0.000 0.434 253 W N 1.094 121.930 121.300 -0.774 0.000 3.278 253 W HA 0.681 5.337 4.660 -0.006 0.000 0.308 253 W C 1.807 178.245 176.519 -0.134 0.000 1.253 253 W CA 0.565 57.627 57.345 -0.471 0.000 1.759 253 W CB 0.274 29.393 29.460 -0.568 0.000 1.093 253 W HN 0.493 nan 8.180 nan 0.000 0.648 254 G N 1.299 110.183 108.800 0.140 0.000 4.163 254 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.300 254 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.300 254 G C 0.425 175.578 174.900 0.421 0.000 1.488 254 G CA 0.420 45.664 45.100 0.241 0.000 1.052 254 G HN 0.362 nan 8.290 nan 0.000 0.687 255 Q N -0.407 119.623 119.800 0.384 0.000 2.205 255 Q HA 0.702 5.038 4.340 -0.006 0.000 0.249 255 Q C -0.964 175.325 176.000 0.481 0.000 0.948 255 Q CA -0.929 55.092 55.803 0.363 0.000 0.895 255 Q CB 1.899 30.787 28.738 0.249 0.000 1.249 255 Q HN 0.848 nan 8.270 nan 0.000 0.458 256 Y N 1.493 121.919 120.300 0.211 0.000 2.749 256 Y HA 0.331 4.877 4.550 -0.006 0.000 0.343 256 Y C -1.594 174.383 175.900 0.128 0.000 1.015 256 Y CA -0.855 57.330 58.100 0.142 0.000 1.270 256 Y CB 0.795 39.212 38.460 -0.072 0.000 1.097 256 Y HN 0.732 nan 8.280 nan 0.000 0.571 257 D N 3.862 124.153 120.400 -0.181 0.000 2.340 257 D HA 0.513 5.150 4.640 -0.006 0.000 0.251 257 D C -0.812 175.348 176.300 -0.233 0.000 1.080 257 D CA -0.071 53.904 54.000 -0.042 0.000 0.971 257 D CB 1.847 42.781 40.800 0.224 0.000 1.137 257 D HN 0.510 nan 8.370 nan 0.000 0.475 258 L N 1.175 122.390 121.223 -0.013 0.000 2.365 258 L HA 0.473 4.810 4.340 -0.006 0.000 0.273 258 L C -1.072 175.852 176.870 0.090 0.000 1.000 258 L CA -1.064 53.743 54.840 -0.055 0.000 0.819 258 L CB 1.875 43.882 42.059 -0.086 0.000 1.284 258 L HN 0.097 nan 8.230 nan 0.000 0.418 259 L N 3.935 125.147 121.223 -0.019 0.000 2.325 259 L HA 0.568 4.905 4.340 -0.006 0.000 0.281 259 L C -0.883 175.887 176.870 -0.166 0.000 1.004 259 L CA -0.328 54.466 54.840 -0.078 0.000 0.823 259 L CB 1.886 43.732 42.059 -0.355 0.000 1.236 259 L HN 0.254 nan 8.230 nan 0.000 0.415 260 V N 6.600 126.484 119.914 -0.051 0.000 2.348 260 V HA 0.338 4.455 4.120 -0.006 0.000 0.270 260 V C 0.505 176.510 176.094 -0.148 0.000 1.037 260 V CA -0.406 61.864 62.300 -0.049 0.000 0.872 260 V CB 0.806 32.710 31.823 0.134 0.000 1.002 260 V HN 0.670 nan 8.190 nan 0.000 0.464 261 L N 7.378 128.406 121.223 -0.326 0.000 2.490 261 L HA 0.442 4.779 4.340 -0.006 0.000 0.245 261 L C -1.947 174.750 176.870 -0.289 0.000 1.185 261 L CA -1.305 53.284 54.840 -0.418 0.000 0.813 261 L CB 0.280 41.847 42.059 -0.819 0.000 1.233 261 L HN 0.417 nan 8.230 nan 0.000 0.489 262 P HA 0.144 nan 4.420 nan 0.000 0.274 262 P C -2.248 174.999 177.300 -0.087 0.000 1.256 262 P CA -1.063 61.892 63.100 -0.242 0.000 0.795 262 P CB -0.004 31.496 31.700 -0.333 0.000 1.038 263 P HA -0.099 nan 4.420 nan 0.000 0.226 263 P C 0.998 178.339 177.300 0.069 0.000 1.153 263 P CA 1.260 64.380 63.100 0.035 0.000 0.777 263 P CB -0.338 31.386 31.700 0.039 0.000 0.794 264 S N -1.943 113.821 115.700 0.108 0.000 2.603 264 S HA -0.013 4.454 4.470 -0.006 0.000 0.220 264 S C 0.531 175.230 174.600 0.165 0.000 0.967 264 S CA -0.459 57.835 58.200 0.157 0.000 0.920 264 S CB -1.332 62.012 63.200 0.241 0.000 0.773 264 S HN -0.036 nan 8.310 nan 0.000 0.529 265 F N 4.896 124.785 119.950 -0.101 0.000 2.612 265 F HA 0.211 4.735 4.527 -0.004 0.000 0.389 265 F C -1.588 174.084 175.800 -0.213 0.000 1.055 265 F CA -2.156 55.689 58.000 -0.260 0.000 1.232 265 F CB 0.765 39.522 39.000 -0.405 0.000 1.044 265 F HN 0.038 nan 8.300 nan 0.000 0.560 266 P HA -0.025 nan 4.420 nan 0.000 0.245 266 P C -1.052 175.495 177.300 -1.256 0.000 1.206 266 P CA 1.102 63.570 63.100 -1.053 0.000 0.781 266 P CB 0.129 31.016 31.700 -1.355 0.000 0.994 267 Y N -2.039 117.804 120.300 -0.761 0.000 2.634 267 Y HA 0.556 5.102 4.550 -0.006 0.000 0.340 267 Y C 2.033 177.868 175.900 -0.109 0.000 1.058 267 Y CA -0.722 57.136 58.100 -0.404 0.000 1.081 267 Y CB 0.139 38.379 38.460 -0.367 0.000 1.295 267 Y HN -0.345 nan 8.280 nan 0.000 0.487 268 G N -0.187 108.682 108.800 0.115 0.000 2.418 268 G HA2 0.319 4.275 3.960 -0.006 0.000 0.217 268 G HA3 0.319 4.275 3.960 -0.006 0.000 0.217 268 G C 0.355 175.416 174.900 0.267 0.000 1.158 268 G CA 0.915 46.087 45.100 0.119 0.000 0.771 268 G HN 0.967 nan 8.290 nan 0.000 0.545 269 G N -1.650 107.349 108.800 0.331 0.000 2.673 269 G HA2 0.518 4.474 3.960 -0.006 0.000 0.292 269 G HA3 0.518 4.474 3.960 -0.006 0.000 0.292 269 G C -1.771 173.350 174.900 0.369 0.000 1.450 269 G CA -0.655 44.662 45.100 0.361 0.000 0.837 269 G HN 0.305 nan 8.290 nan 0.000 0.505 270 M N 1.436 121.227 119.600 0.319 0.000 2.267 270 M HA 0.401 4.878 4.480 -0.006 0.000 0.289 270 M C 0.142 176.472 176.300 0.050 0.000 1.043 270 M CA -0.990 54.412 55.300 0.170 0.000 0.928 270 M CB 1.948 34.645 32.600 0.162 0.000 1.613 270 M HN 0.538 nan 8.290 nan 0.000 0.450 271 E N 2.548 122.767 120.200 0.030 0.000 2.545 271 E HA 0.060 4.407 4.350 -0.006 0.000 0.271 271 E C -1.085 175.419 176.600 -0.160 0.000 1.508 271 E CA 0.029 56.437 56.400 0.013 0.000 1.774 271 E CB -1.144 28.584 29.700 0.048 0.000 1.460 271 E HN 0.816 nan 8.360 nan 0.000 0.449 272 N N 3.318 121.863 118.700 -0.258 0.000 2.454 272 N HA 0.048 4.784 4.740 -0.006 0.000 0.260 272 N C -2.385 172.931 175.510 -0.323 0.000 1.218 272 N CA -0.966 51.868 53.050 -0.360 0.000 0.904 272 N CB 0.460 38.596 38.487 -0.585 0.000 1.065 272 N HN 0.195 nan 8.380 nan 0.000 0.462 273 P HA -0.023 nan 4.420 nan 0.000 0.268 273 P C 0.151 177.312 177.300 -0.231 0.000 1.204 273 P CA -0.088 62.696 63.100 -0.526 0.000 0.768 273 P CB 0.528 31.789 31.700 -0.732 0.000 0.842 274 C N 0.788 120.013 119.300 -0.125 0.000 5.678 274 C HA -0.202 4.255 4.460 -0.006 0.000 0.302 274 C C 0.456 175.414 174.990 -0.053 0.000 2.210 274 C CA 0.625 59.662 59.018 0.031 0.000 1.973 274 C CB -2.447 25.340 27.740 0.078 0.000 2.925 274 C HN 0.651 nan 8.230 nan 0.000 0.410 275 L N 1.116 122.262 121.223 -0.129 0.000 2.549 275 L HA 0.469 4.805 4.340 -0.006 0.000 0.260 275 L C 0.040 176.868 176.870 -0.070 0.000 1.109 275 L CA 0.398 55.180 54.840 -0.097 0.000 0.900 275 L CB 0.723 42.782 42.059 -0.000 0.000 1.119 275 L HN 0.184 nan 8.230 nan 0.000 0.471 276 T N 3.805 118.231 114.554 -0.213 0.000 2.928 276 T HA 0.295 4.642 4.350 -0.006 0.000 0.305 276 T C -0.260 174.528 174.700 0.147 0.000 1.035 276 T CA 0.691 62.751 62.100 -0.066 0.000 1.145 276 T CB -0.054 68.766 68.868 -0.080 0.000 0.963 276 T HN 0.158 nan 8.240 nan 0.000 0.545 277 F N 3.454 123.292 119.950 -0.186 0.000 2.408 277 F HA 0.555 5.079 4.527 -0.005 0.000 0.344 277 F C 0.488 176.093 175.800 -0.326 0.000 1.112 277 F CA -1.570 56.221 58.000 -0.349 0.000 1.096 277 F CB 0.928 39.632 39.000 -0.494 0.000 1.129 277 F HN 0.277 nan 8.300 nan 0.000 0.486 278 V N -0.526 119.244 119.914 -0.240 0.000 3.040 278 V HA 0.649 4.766 4.120 -0.006 0.000 0.312 278 V C -0.198 175.816 176.094 -0.133 0.000 1.115 278 V CA -0.905 61.328 62.300 -0.113 0.000 0.998 278 V CB 1.387 33.153 31.823 -0.094 0.000 1.042 278 V HN 0.711 nan 8.190 nan 0.000 0.433 279 T N 2.967 117.594 114.554 0.123 0.000 2.930 279 T HA 0.359 4.706 4.350 -0.006 0.000 0.306 279 T C -1.190 173.588 174.700 0.130 0.000 1.045 279 T CA -0.636 61.561 62.100 0.161 0.000 1.134 279 T CB 1.128 70.113 68.868 0.195 0.000 0.961 279 T HN 0.852 nan 8.240 nan 0.000 0.545 280 P HA 0.012 nan 4.420 nan 0.000 0.237 280 P C 1.302 178.680 177.300 0.131 0.000 1.178 280 P CA 0.651 63.818 63.100 0.112 0.000 0.766 280 P CB -0.359 31.374 31.700 0.055 0.000 0.876 281 T N -2.866 111.778 114.554 0.151 0.000 3.098 281 T HA -0.031 4.316 4.350 -0.006 0.000 0.266 281 T C 1.679 176.497 174.700 0.197 0.000 1.145 281 T CA 0.523 62.733 62.100 0.183 0.000 1.092 281 T CB -1.136 67.905 68.868 0.288 0.000 0.908 281 T HN 0.081 nan 8.240 nan 0.000 0.526 282 L N -0.054 121.302 121.223 0.221 0.000 2.478 282 L HA 0.281 4.617 4.340 -0.006 0.000 0.223 282 L C 1.079 178.054 176.870 0.174 0.000 1.140 282 L CA 0.312 55.306 54.840 0.256 0.000 0.842 282 L CB -0.399 41.913 42.059 0.421 0.000 0.953 282 L HN 0.309 nan 8.230 nan 0.000 0.452 283 L N 0.904 122.194 121.223 0.112 0.000 2.416 283 L HA 0.116 4.452 4.340 -0.006 0.000 0.243 283 L C 1.612 178.491 176.870 0.015 0.000 1.373 283 L CA -0.411 54.435 54.840 0.009 0.000 1.227 283 L CB 0.040 42.100 42.059 0.002 0.000 1.428 283 L HN 0.101 nan 8.230 nan 0.000 0.425 284 A N 0.846 123.680 122.820 0.024 0.000 2.119 284 A HA 0.254 4.571 4.320 -0.006 0.000 0.216 284 A C 1.903 179.495 177.584 0.013 0.000 1.152 284 A CA 0.887 52.936 52.037 0.020 0.000 0.708 284 A CB -0.099 18.915 19.000 0.024 0.000 0.805 284 A HN 0.781 nan 8.150 nan 0.000 0.460 285 G N -0.038 108.776 108.800 0.023 0.000 2.195 285 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.246 285 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.246 285 G C 0.297 175.275 174.900 0.130 0.000 0.984 285 G CA 0.964 46.090 45.100 0.044 0.000 0.633 285 G HN 0.940 nan 8.290 nan 0.000 0.525 286 D N -0.474 119.992 120.400 0.110 0.000 2.556 286 D HA 0.228 4.865 4.640 -0.006 0.000 0.237 286 D C 1.026 177.369 176.300 0.073 0.000 1.296 286 D CA 0.397 54.470 54.000 0.122 0.000 0.807 286 D CB -0.398 40.429 40.800 0.046 0.000 1.084 286 D HN 0.487 nan 8.370 nan 0.000 0.510 287 K N -0.179 120.249 120.400 0.046 0.000 3.407 287 K HA -0.225 4.092 4.320 -0.006 0.000 0.312 287 K C 1.120 177.769 176.600 0.080 0.000 1.302 287 K CA 1.082 57.387 56.287 0.029 0.000 0.931 287 K CB -2.346 30.143 32.500 -0.018 0.000 1.257 287 K HN 0.345 nan 8.250 nan 0.000 0.454 288 S N 0.293 116.024 115.700 0.051 0.000 2.515 288 S HA -0.012 4.454 4.470 -0.006 0.000 0.231 288 S C 1.306 175.991 174.600 0.142 0.000 0.987 288 S CA 0.510 58.734 58.200 0.041 0.000 0.936 288 S CB -0.040 63.075 63.200 -0.143 0.000 0.766 288 S HN 0.407 nan 8.310 nan 0.000 0.528 289 L N 2.387 123.704 121.223 0.157 0.000 2.791 289 L HA 0.278 4.615 4.340 -0.006 0.000 0.239 289 L C 1.932 178.958 176.870 0.259 0.000 1.203 289 L CA 0.229 55.193 54.840 0.206 0.000 1.002 289 L CB -0.205 41.968 42.059 0.190 0.000 1.295 289 L HN 0.424 nan 8.230 nan 0.000 0.504 290 S N -0.601 115.263 115.700 0.273 0.000 2.515 290 S HA -0.145 4.322 4.470 -0.006 0.000 0.231 290 S C 1.742 176.509 174.600 0.278 0.000 0.987 290 S CA 0.748 59.130 58.200 0.303 0.000 0.936 290 S CB -0.453 62.925 63.200 0.298 0.000 0.766 290 S HN 0.660 nan 8.310 nan 0.000 0.528 291 N N 2.194 121.057 118.700 0.272 0.000 2.289 291 N HA -0.111 4.626 4.740 -0.006 0.000 0.184 291 N C 1.516 177.159 175.510 0.222 0.000 1.016 291 N CA 1.380 54.576 53.050 0.244 0.000 0.872 291 N CB -0.827 37.788 38.487 0.214 0.000 0.973 291 N HN 0.418 nan 8.380 nan 0.000 0.433 292 V N 1.652 121.688 119.914 0.204 0.000 2.407 292 V HA -0.174 3.943 4.120 -0.006 0.000 0.248 292 V C 2.551 178.779 176.094 0.224 0.000 1.055 292 V CA 1.031 63.444 62.300 0.188 0.000 1.049 292 V CB -0.404 31.509 31.823 0.150 0.000 0.662 292 V HN 0.226 nan 8.190 nan 0.000 0.455 293 I N 0.723 121.408 120.570 0.192 0.000 2.315 293 I HA -0.155 4.012 4.170 -0.006 0.000 0.248 293 I C 2.729 178.961 176.117 0.191 0.000 1.117 293 I CA 1.747 63.148 61.300 0.168 0.000 1.404 293 I CB -1.767 36.310 38.000 0.129 0.000 1.071 293 I HN 0.300 nan 8.210 nan 0.000 0.419 294 A N 0.273 123.209 122.820 0.195 0.000 1.908 294 A HA -0.295 4.022 4.320 -0.006 0.000 0.218 294 A C 2.312 180.004 177.584 0.180 0.000 1.181 294 A CA 2.165 54.301 52.037 0.166 0.000 0.627 294 A CB -1.135 17.971 19.000 0.177 0.000 0.818 294 A HN 0.543 nan 8.150 nan 0.000 0.445 295 H N -0.311 118.838 119.070 0.131 0.000 2.293 295 H HA -0.105 4.448 4.556 -0.006 0.000 0.300 295 H C 2.032 177.451 175.328 0.152 0.000 1.082 295 H CA 1.959 58.077 56.048 0.118 0.000 1.308 295 H CB 0.095 29.948 29.762 0.153 0.000 1.375 295 H HN 0.386 nan 8.280 nan 0.000 0.495 296 E N 0.452 120.878 120.200 0.377 0.000 2.077 296 E HA -0.140 4.207 4.350 -0.006 0.000 0.193 296 E C 2.577 179.368 176.600 0.320 0.000 0.989 296 E CA 0.997 57.637 56.400 0.399 0.000 0.800 296 E CB -0.294 29.632 29.700 0.377 0.000 0.746 296 E HN 0.605 nan 8.360 nan 0.000 0.452 297 I N 1.131 121.826 120.570 0.208 0.000 2.163 297 I HA -0.279 3.888 4.170 -0.006 0.000 0.243 297 I C 2.282 178.571 176.117 0.287 0.000 1.085 297 I CA 1.092 62.427 61.300 0.058 0.000 1.347 297 I CB -0.205 37.728 38.000 -0.112 0.000 1.044 297 I HN -0.027 nan 8.210 nan 0.000 0.408 298 S N -0.679 115.152 115.700 0.219 0.000 2.400 298 S HA -0.206 4.261 4.470 -0.006 0.000 0.232 298 S C 1.879 176.665 174.600 0.309 0.000 1.025 298 S CA 0.950 59.307 58.200 0.261 0.000 0.993 298 S CB -0.471 62.748 63.200 0.031 0.000 0.808 298 S HN 0.432 nan 8.310 nan 0.000 0.478 299 H N 1.397 120.569 119.070 0.169 0.000 2.518 299 H HA 0.073 4.626 4.556 -0.006 0.000 0.289 299 H C 2.062 177.441 175.328 0.086 0.000 1.051 299 H CA 0.915 57.031 56.048 0.113 0.000 1.280 299 H CB -0.297 29.508 29.762 0.072 0.000 1.380 299 H HN 0.318 nan 8.280 nan 0.000 0.566 300 S N -0.557 115.260 115.700 0.195 0.000 2.500 300 S HA -0.120 4.347 4.470 -0.006 0.000 0.239 300 S C 1.540 176.022 174.600 -0.197 0.000 0.989 300 S CA 0.542 58.650 58.200 -0.154 0.000 0.951 300 S CB 0.051 63.086 63.200 -0.275 0.000 0.759 300 S HN 0.549 nan 8.310 nan 0.000 0.523 301 W N 1.129 122.553 121.300 0.206 0.000 3.517 301 W HA 0.148 4.804 4.660 -0.006 0.000 0.234 301 W C 0.508 177.075 176.519 0.081 0.000 0.972 301 W CA 0.241 57.663 57.345 0.128 0.000 2.002 301 W CB -0.922 28.594 29.460 0.094 0.000 1.018 301 W HN 0.143 nan 8.180 nan 0.000 0.712 302 T N -0.417 114.361 114.554 0.372 0.000 2.875 302 T HA 0.586 4.933 4.350 -0.006 0.000 0.307 302 T C 0.638 175.513 174.700 0.292 0.000 1.013 302 T CA 0.565 62.815 62.100 0.249 0.000 0.970 302 T CB 0.839 69.858 68.868 0.253 0.000 0.986 302 T HN 0.382 nan 8.240 nan 0.000 0.536 303 G N 4.254 113.184 108.800 0.217 0.000 3.435 303 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.197 303 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.197 303 G C 0.938 175.928 174.900 0.151 0.000 1.497 303 G CA -0.137 45.111 45.100 0.247 0.000 1.043 303 G HN 0.530 nan 8.290 nan 0.000 0.466 304 N N 0.494 119.260 118.700 0.109 0.000 2.409 304 N HA 0.318 5.054 4.740 -0.006 0.000 0.174 304 N C 2.151 177.777 175.510 0.194 0.000 1.037 304 N CA 0.893 53.964 53.050 0.036 0.000 0.898 304 N CB 0.104 38.452 38.487 -0.233 0.000 1.010 304 N HN 0.474 nan 8.380 nan 0.000 0.445 305 L N -0.130 121.169 121.223 0.128 0.000 2.265 305 L HA 0.204 4.541 4.340 -0.006 0.000 0.195 305 L C 0.069 176.858 176.870 -0.135 0.000 1.083 305 L CA 0.410 55.209 54.840 -0.068 0.000 0.798 305 L CB 0.202 42.143 42.059 -0.197 0.000 0.989 305 L HN -0.161 nan 8.230 nan 0.000 0.472 306 V N 0.610 120.459 119.914 -0.108 0.000 2.383 306 V HA 0.262 4.378 4.120 -0.006 0.000 0.275 306 V C -0.254 175.795 176.094 -0.075 0.000 1.036 306 V CA -0.204 62.004 62.300 -0.154 0.000 0.889 306 V CB 1.120 32.753 31.823 -0.317 0.000 0.985 306 V HN 0.206 nan 8.190 nan 0.000 0.459 307 T N 4.751 119.260 114.554 -0.076 0.000 2.863 307 T HA 0.340 4.687 4.350 -0.006 0.000 0.285 307 T C 0.000 174.644 174.700 -0.093 0.000 1.009 307 T CA -0.731 61.354 62.100 -0.026 0.000 0.989 307 T CB 1.008 69.884 68.868 0.013 0.000 1.004 307 T HN 0.855 nan 8.240 nan 0.000 0.455 308 N N 2.212 120.856 118.700 -0.095 0.000 2.412 308 N HA 0.026 4.763 4.740 -0.006 0.000 0.258 308 N C 0.862 176.240 175.510 -0.220 0.000 1.236 308 N CA -0.396 52.563 53.050 -0.151 0.000 0.882 308 N CB 1.355 39.782 38.487 -0.099 0.000 1.066 308 N HN 0.586 nan 8.380 nan 0.000 0.465 309 K N 0.960 121.254 120.400 -0.177 0.000 2.103 309 K HA -0.092 4.225 4.320 -0.006 0.000 0.204 309 K C 0.557 177.041 176.600 -0.194 0.000 1.052 309 K CA 1.257 57.444 56.287 -0.166 0.000 0.945 309 K CB 0.110 32.525 32.500 -0.141 0.000 0.722 309 K HN 0.860 nan 8.250 nan 0.000 0.443 310 T N -5.136 109.332 114.554 -0.144 0.000 2.841 310 T HA 0.208 4.554 4.350 -0.006 0.000 0.296 310 T C -0.002 174.554 174.700 -0.239 0.000 1.166 310 T CA -0.935 61.037 62.100 -0.213 0.000 1.007 310 T CB 0.253 69.139 68.868 0.030 0.000 1.253 310 T HN 0.273 nan 8.240 nan 0.000 0.511 311 W N 0.256 121.577 121.300 0.035 0.000 2.595 311 W HA 0.104 4.759 4.660 -0.008 0.000 0.257 311 W C 1.398 177.928 176.519 0.018 0.000 1.267 311 W CA 0.108 57.441 57.345 -0.020 0.000 1.300 311 W CB -0.192 29.183 29.460 -0.141 0.000 1.120 311 W HN 0.708 nan 8.180 nan 0.000 0.618 312 D N -1.158 119.322 120.400 0.133 0.000 2.221 312 D HA -0.157 4.480 4.640 -0.006 0.000 0.204 312 D C 1.353 177.558 176.300 -0.159 0.000 0.982 312 D CA 1.310 55.285 54.000 -0.042 0.000 0.857 312 D CB -0.371 40.321 40.800 -0.181 0.000 0.934 312 D HN 0.346 nan 8.370 nan 0.000 0.475 313 H N -1.017 118.176 119.070 0.205 0.000 2.487 313 H HA 0.057 4.611 4.556 -0.004 0.000 0.290 313 H C 1.159 176.551 175.328 0.107 0.000 1.081 313 H CA -0.391 55.755 56.048 0.163 0.000 1.116 313 H CB -0.157 29.625 29.762 0.033 0.000 1.560 313 H HN 0.060 nan 8.280 nan 0.000 0.548 314 F N 2.387 122.419 119.950 0.136 0.000 2.192 314 F HA -0.271 4.252 4.527 -0.006 0.000 0.301 314 F C 2.336 178.188 175.800 0.086 0.000 1.079 314 F CA 1.227 59.315 58.000 0.146 0.000 1.303 314 F CB -0.333 38.811 39.000 0.241 0.000 1.024 314 F HN 0.390 nan 8.300 nan 0.000 0.494 315 W N 0.641 121.916 121.300 -0.042 0.000 2.364 315 W HA -0.204 4.452 4.660 -0.006 0.000 0.281 315 W C 1.510 177.942 176.519 -0.145 0.000 1.219 315 W CA 1.007 58.242 57.345 -0.184 0.000 1.220 315 W CB -1.468 27.934 29.460 -0.097 0.000 1.127 315 W HN 0.141 nan 8.180 nan 0.000 0.556 316 L N 1.485 122.089 121.223 -1.031 0.000 2.046 316 L HA -0.271 4.066 4.340 -0.006 0.000 0.208 316 L C 2.542 179.247 176.870 -0.276 0.000 1.077 316 L CA 1.908 56.192 54.840 -0.926 0.000 0.747 316 L CB -1.112 40.527 42.059 -0.700 0.000 0.896 316 L HN -0.037 nan 8.230 nan 0.000 0.432 317 N N -0.364 118.212 118.700 -0.207 0.000 2.043 317 N HA -0.175 4.562 4.740 -0.006 0.000 0.193 317 N C 1.836 177.303 175.510 -0.070 0.000 1.037 317 N CA 1.261 54.289 53.050 -0.036 0.000 0.851 317 N CB -0.090 38.417 38.487 0.034 0.000 1.027 317 N HN 0.275 nan 8.380 nan 0.000 0.422 318 E N -0.539 119.454 120.200 -0.345 0.000 2.102 318 E HA 0.110 4.457 4.350 -0.006 0.000 0.190 318 E C 2.079 178.626 176.600 -0.088 0.000 0.971 318 E CA 0.639 56.812 56.400 -0.380 0.000 0.821 318 E CB -0.683 28.382 29.700 -1.059 0.000 0.777 318 E HN 0.372 nan 8.360 nan 0.000 0.460 319 G N 0.939 109.745 108.800 0.010 0.000 2.446 319 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.217 319 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.217 319 G C 1.259 176.251 174.900 0.154 0.000 1.168 319 G CA 1.135 46.339 45.100 0.173 0.000 0.771 319 G HN 0.318 nan 8.290 nan 0.000 0.551 320 H N -0.244 118.890 119.070 0.107 0.000 2.389 320 H HA 0.052 4.604 4.556 -0.006 0.000 0.299 320 H C 2.905 178.358 175.328 0.208 0.000 1.081 320 H CA 1.623 57.785 56.048 0.190 0.000 1.345 320 H CB -0.093 29.743 29.762 0.124 0.000 1.393 320 H HN 0.276 nan 8.280 nan 0.000 0.520 321 T N -0.164 114.473 114.554 0.139 0.000 2.777 321 T HA -0.120 4.227 4.350 -0.006 0.000 0.266 321 T C 2.267 176.964 174.700 -0.005 0.000 1.040 321 T CA 1.274 63.299 62.100 -0.125 0.000 1.141 321 T CB -0.364 68.070 68.868 -0.724 0.000 0.868 321 T HN 0.096 nan 8.240 nan 0.000 0.444 322 V N 0.489 120.510 119.914 0.180 0.000 2.407 322 V HA -0.169 3.948 4.120 -0.006 0.000 0.248 322 V C 2.002 178.293 176.094 0.328 0.000 1.055 322 V CA 1.501 63.969 62.300 0.280 0.000 1.049 322 V CB -0.755 31.254 31.823 0.311 0.000 0.662 322 V HN 0.489 nan 8.190 nan 0.000 0.455 323 Y N 0.413 120.964 120.300 0.420 0.000 2.128 323 Y HA -0.228 4.319 4.550 -0.005 0.000 0.284 323 Y C 2.230 178.350 175.900 0.367 0.000 1.154 323 Y CA 1.738 60.134 58.100 0.493 0.000 1.149 323 Y CB -0.164 38.535 38.460 0.400 0.000 0.976 323 Y HN 0.132 nan 8.280 nan 0.000 0.505 324 L N -0.034 121.403 121.223 0.357 0.000 2.056 324 L HA -0.198 4.139 4.340 -0.006 0.000 0.207 324 L C 2.560 179.504 176.870 0.124 0.000 1.078 324 L CA 1.768 56.743 54.840 0.225 0.000 0.749 324 L CB -0.703 41.464 42.059 0.179 0.000 0.901 324 L HN 0.310 nan 8.230 nan 0.000 0.433 325 E N 0.788 121.051 120.200 0.104 0.000 2.065 325 E HA -0.298 4.048 4.350 -0.006 0.000 0.201 325 E C 2.283 178.921 176.600 0.063 0.000 1.016 325 E CA 1.725 58.184 56.400 0.099 0.000 0.818 325 E CB 0.005 29.795 29.700 0.149 0.000 0.749 325 E HN 0.399 nan 8.360 nan 0.000 0.453 326 R N -0.901 119.584 120.500 -0.024 0.000 2.148 326 R HA -0.058 4.278 4.340 -0.006 0.000 0.223 326 R C 2.494 178.721 176.300 -0.121 0.000 1.088 326 R CA 0.949 56.975 56.100 -0.124 0.000 0.985 326 R CB -0.224 29.896 30.300 -0.300 0.000 0.880 326 R HN 0.365 nan 8.270 nan 0.000 0.451 327 H N 0.609 119.639 119.070 -0.068 0.000 2.389 327 H HA -0.014 4.539 4.556 -0.006 0.000 0.299 327 H C 2.127 177.461 175.328 0.011 0.000 1.081 327 H CA 1.218 57.242 56.048 -0.041 0.000 1.345 327 H CB 0.061 29.773 29.762 -0.082 0.000 1.393 327 H HN 0.162 nan 8.280 nan 0.000 0.520 328 I N -0.131 120.521 120.570 0.137 0.000 2.179 328 I HA -0.302 3.865 4.170 -0.006 0.000 0.242 328 I C 2.623 178.808 176.117 0.113 0.000 1.088 328 I CA 0.937 62.292 61.300 0.091 0.000 1.357 328 I CB -0.291 37.755 38.000 0.078 0.000 1.051 328 I HN 0.209 nan 8.210 nan 0.000 0.409 329 C N 0.848 120.260 119.300 0.186 0.000 2.425 329 C HA -0.102 4.354 4.460 -0.006 0.000 0.277 329 C C 2.942 178.153 174.990 0.368 0.000 1.280 329 C CA 1.037 60.274 59.018 0.366 0.000 1.744 329 C CB -1.790 26.200 27.740 0.417 0.000 1.989 329 C HN 0.684 nan 8.230 nan 0.000 0.491 330 G N 0.193 109.137 108.800 0.239 0.000 2.408 330 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.217 330 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.217 330 G C 1.659 176.649 174.900 0.149 0.000 1.150 330 G CA 0.877 46.114 45.100 0.229 0.000 0.776 330 G HN 0.529 nan 8.290 nan 0.000 0.542 331 R N 0.201 120.758 120.500 0.094 0.000 2.092 331 R HA 0.140 4.477 4.340 -0.006 0.000 0.231 331 R C 2.383 178.627 176.300 -0.094 0.000 1.119 331 R CA 1.032 57.144 56.100 0.019 0.000 0.970 331 R CB -0.538 29.766 30.300 0.008 0.000 0.864 331 R HN 0.390 nan 8.270 nan 0.000 0.440 332 L N -1.221 119.866 121.223 -0.227 0.000 2.131 332 L HA 0.040 4.376 4.340 -0.006 0.000 0.206 332 L C 1.039 177.463 176.870 -0.744 0.000 1.087 332 L CA 0.933 55.390 54.840 -0.637 0.000 0.767 332 L CB -0.052 41.318 42.059 -1.148 0.000 0.917 332 L HN 0.170 nan 8.230 nan 0.000 0.441 333 F N -0.950 119.006 119.950 0.009 0.000 2.746 333 F HA 0.484 5.008 4.527 -0.006 0.000 0.320 333 F C 0.950 176.751 175.800 0.001 0.000 1.097 333 F CA -0.056 57.890 58.000 -0.090 0.000 1.195 333 F CB 0.450 39.224 39.000 -0.377 0.000 1.056 333 F HN -0.000 nan 8.300 nan 0.000 0.562 334 G N 0.928 109.848 108.800 0.200 0.000 2.587 334 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.686 334 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.686 334 G C 0.119 175.164 174.900 0.242 0.000 1.236 334 G CA -0.262 44.947 45.100 0.181 0.000 0.820 334 G HN 0.082 nan 8.290 nan 0.000 0.645 335 E N 0.239 120.554 120.200 0.192 0.000 2.110 335 E HA -0.038 4.309 4.350 -0.006 0.000 0.193 335 E C 2.309 179.057 176.600 0.247 0.000 0.988 335 E CA 2.137 58.671 56.400 0.222 0.000 0.804 335 E CB -0.127 29.675 29.700 0.170 0.000 0.745 335 E HN 0.594 nan 8.360 nan 0.000 0.458 336 K N -0.738 119.771 120.400 0.181 0.000 2.103 336 K HA -0.152 4.164 4.320 -0.006 0.000 0.207 336 K C 1.954 178.738 176.600 0.307 0.000 1.048 336 K CA 1.309 57.709 56.287 0.189 0.000 0.930 336 K CB -0.325 32.256 32.500 0.135 0.000 0.716 336 K HN 0.169 nan 8.250 nan 0.000 0.444 337 F N 1.915 121.952 119.950 0.145 0.000 2.146 337 F HA -0.098 4.426 4.527 -0.005 0.000 0.298 337 F C 2.428 178.350 175.800 0.203 0.000 1.096 337 F CA 1.186 59.267 58.000 0.136 0.000 1.275 337 F CB -0.123 38.922 39.000 0.075 0.000 1.008 337 F HN -0.143 nan 8.300 nan 0.000 0.480 338 R N -0.685 119.934 120.500 0.198 0.000 2.083 338 R HA -0.203 4.133 4.340 -0.006 0.000 0.237 338 R C 2.435 178.733 176.300 -0.004 0.000 1.137 338 R CA 2.042 58.159 56.100 0.029 0.000 0.951 338 R CB -0.681 29.669 30.300 0.083 0.000 0.851 338 R HN 0.422 nan 8.270 nan 0.000 0.434 339 H N -1.143 117.971 119.070 0.074 0.000 2.353 339 H HA -0.173 4.380 4.556 -0.005 0.000 0.300 339 H C 1.977 177.380 175.328 0.124 0.000 1.090 339 H CA 1.709 57.853 56.048 0.159 0.000 1.327 339 H CB -0.216 29.696 29.762 0.249 0.000 1.383 339 H HN 0.257 nan 8.280 nan 0.000 0.508 340 F N 2.273 122.252 119.950 0.048 0.000 2.095 340 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 340 F C 1.866 177.545 175.800 -0.202 0.000 1.104 340 F CA 1.832 59.794 58.000 -0.064 0.000 1.232 340 F CB -0.358 38.590 39.000 -0.086 0.000 0.987 340 F HN 0.050 nan 8.300 nan 0.000 0.475 341 N N 0.132 118.654 118.700 -0.298 0.000 2.216 341 N HA -0.079 4.658 4.740 -0.006 0.000 0.183 341 N C 2.007 177.272 175.510 -0.409 0.000 1.017 341 N CA 0.980 53.770 53.050 -0.433 0.000 0.861 341 N CB -0.389 37.821 38.487 -0.462 0.000 0.986 341 N HN 0.386 nan 8.380 nan 0.000 0.428 342 A N 0.987 123.597 122.820 -0.349 0.000 1.908 342 A HA -0.128 4.189 4.320 -0.006 0.000 0.218 342 A C 2.091 179.614 177.584 -0.103 0.000 1.181 342 A CA 1.127 53.004 52.037 -0.266 0.000 0.627 342 A CB -0.702 18.145 19.000 -0.254 0.000 0.818 342 A HN 0.260 nan 8.150 nan 0.000 0.445 343 L N 0.038 121.117 121.223 -0.239 0.000 2.093 343 L HA 0.054 4.390 4.340 -0.006 0.000 0.208 343 L C 2.374 179.031 176.870 -0.355 0.000 1.085 343 L CA 2.128 56.626 54.840 -0.569 0.000 0.755 343 L CB -1.111 40.679 42.059 -0.448 0.000 0.904 343 L HN 0.297 nan 8.230 nan 0.000 0.435 344 G N -0.945 107.618 108.800 -0.395 0.000 2.442 344 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.219 344 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.219 344 G C 1.520 176.305 174.900 -0.192 0.000 1.141 344 G CA 0.589 45.487 45.100 -0.336 0.000 0.763 344 G HN 0.578 nan 8.290 nan 0.000 0.554 345 G N -0.150 108.541 108.800 -0.182 0.000 2.422 345 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.218 345 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.218 345 G C 1.583 176.496 174.900 0.022 0.000 1.146 345 G CA 0.832 45.871 45.100 -0.101 0.000 0.769 345 G HN 0.426 nan 8.290 nan 0.000 0.547 346 W N 2.021 123.252 121.300 -0.114 0.000 2.338 346 W HA -0.103 4.554 4.660 -0.004 0.000 0.304 346 W C 2.259 178.721 176.519 -0.094 0.000 1.212 346 W CA 1.617 58.921 57.345 -0.068 0.000 1.264 346 W CB -0.534 28.828 29.460 -0.162 0.000 1.142 346 W HN 0.229 nan 8.180 nan 0.000 0.512 347 G N 0.665 109.499 108.800 0.056 0.000 2.440 347 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.218 347 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.218 347 G C 1.362 176.202 174.900 -0.100 0.000 1.154 347 G CA 1.095 46.179 45.100 -0.028 0.000 0.767 347 G HN 0.215 nan 8.290 nan 0.000 0.552 348 E N -0.006 120.135 120.200 -0.099 0.000 2.106 348 E HA -0.070 4.276 4.350 -0.006 0.000 0.192 348 E C 2.482 179.008 176.600 -0.124 0.000 0.984 348 E CA 0.489 56.831 56.400 -0.096 0.000 0.806 348 E CB -0.373 29.277 29.700 -0.083 0.000 0.750 348 E HN 0.403 nan 8.360 nan 0.000 0.458 349 L N 1.490 122.605 121.223 -0.180 0.000 2.046 349 L HA -0.186 4.150 4.340 -0.006 0.000 0.208 349 L C 2.180 178.875 176.870 -0.293 0.000 1.077 349 L CA 1.728 56.420 54.840 -0.246 0.000 0.747 349 L CB -0.458 41.374 42.059 -0.379 0.000 0.896 349 L HN 0.042 nan 8.230 nan 0.000 0.432 350 Q N -0.603 118.981 119.800 -0.360 0.000 2.061 350 Q HA -0.230 4.107 4.340 -0.006 0.000 0.204 350 Q C 1.979 177.889 176.000 -0.149 0.000 0.984 350 Q CA 1.829 57.477 55.803 -0.259 0.000 0.846 350 Q CB -0.277 28.354 28.738 -0.178 0.000 0.902 350 Q HN 0.568 nan 8.270 nan 0.000 0.421 351 N N 0.021 118.645 118.700 -0.125 0.000 2.069 351 N HA -0.111 4.625 4.740 -0.006 0.000 0.191 351 N C 1.841 177.293 175.510 -0.098 0.000 1.031 351 N CA 1.416 54.407 53.050 -0.099 0.000 0.852 351 N CB -0.428 38.007 38.487 -0.086 0.000 1.018 351 N HN 0.052 nan 8.380 nan 0.000 0.423 352 S N 0.146 115.798 115.700 -0.080 0.000 2.368 352 S HA -0.034 4.433 4.470 -0.006 0.000 0.225 352 S C 2.198 176.831 174.600 0.054 0.000 1.030 352 S CA 0.650 58.834 58.200 -0.028 0.000 0.999 352 S CB -0.197 63.036 63.200 0.055 0.000 0.844 352 S HN 0.090 nan 8.310 nan 0.000 0.459 353 V N 1.660 121.580 119.914 0.011 0.000 2.358 353 V HA -0.146 3.971 4.120 -0.006 0.000 0.246 353 V C 2.343 178.446 176.094 0.015 0.000 1.047 353 V CA 1.699 64.018 62.300 0.030 0.000 1.035 353 V CB -0.470 31.315 31.823 -0.065 0.000 0.658 353 V HN 0.395 nan 8.190 nan 0.000 0.452 354 K N -0.304 120.072 120.400 -0.039 0.000 2.057 354 K HA -0.160 4.156 4.320 -0.006 0.000 0.206 354 K C 2.227 178.790 176.600 -0.061 0.000 1.050 354 K CA 1.806 58.066 56.287 -0.045 0.000 0.935 354 K CB -0.279 32.185 32.500 -0.060 0.000 0.715 354 K HN 0.468 nan 8.250 nan 0.000 0.439 355 T N 0.406 114.890 114.554 -0.117 0.000 2.652 355 T HA -0.132 4.214 4.350 -0.006 0.000 0.267 355 T C 1.440 176.001 174.700 -0.232 0.000 1.039 355 T CA 1.643 63.611 62.100 -0.221 0.000 1.153 355 T CB -0.303 68.342 68.868 -0.372 0.000 0.863 355 T HN 0.132 nan 8.240 nan 0.000 0.428 356 F N 1.177 121.057 119.950 -0.117 0.000 2.293 356 F HA 0.325 4.848 4.527 -0.006 0.000 0.297 356 F C 1.749 177.494 175.800 -0.092 0.000 1.089 356 F CA 0.716 58.587 58.000 -0.215 0.000 1.377 356 F CB -0.511 38.307 39.000 -0.305 0.000 1.051 356 F HN 0.396 nan 8.300 nan 0.000 0.511 357 G N 0.355 109.242 108.800 0.143 0.000 2.770 357 G HA2 -0.129 3.827 3.960 -0.006 0.000 0.686 357 G HA3 -0.129 3.827 3.960 -0.006 0.000 0.686 357 G C 0.449 175.412 174.900 0.104 0.000 1.180 357 G CA -0.210 44.954 45.100 0.106 0.000 0.767 357 G HN 0.390 nan 8.290 nan 0.000 0.646 358 E N -0.365 119.862 120.200 0.046 0.000 2.409 358 E HA -0.079 4.267 4.350 -0.006 0.000 0.198 358 E C 1.630 178.238 176.600 0.013 0.000 1.024 358 E CA 1.577 57.986 56.400 0.016 0.000 0.861 358 E CB -0.069 29.625 29.700 -0.010 0.000 0.788 358 E HN 0.946 nan 8.360 nan 0.000 0.521 359 T N -2.746 111.825 114.554 0.028 0.000 3.085 359 T HA 0.070 4.417 4.350 -0.006 0.000 0.264 359 T C 0.090 174.787 174.700 -0.005 0.000 1.019 359 T CA -0.514 61.587 62.100 0.001 0.000 0.910 359 T CB -0.396 68.462 68.868 -0.017 0.000 1.059 359 T HN 0.252 nan 8.240 nan 0.000 0.542 360 H N 2.753 121.789 119.070 -0.055 0.000 2.764 360 H HA 0.251 4.808 4.556 0.002 0.000 0.341 360 H C -1.557 173.681 175.328 -0.149 0.000 1.072 360 H CA -1.440 54.538 56.048 -0.117 0.000 1.444 360 H CB 1.311 31.020 29.762 -0.089 0.000 1.458 360 H HN -0.081 nan 8.280 nan 0.000 0.572 361 P HA -0.173 nan 4.420 nan 0.000 0.221 361 P C 0.488 177.886 177.300 0.164 0.000 1.145 361 P CA 1.026 64.062 63.100 -0.106 0.000 0.795 361 P CB 0.159 31.735 31.700 -0.207 0.000 0.775 362 F N -0.144 119.864 119.950 0.097 0.000 2.811 362 F HA 0.070 4.597 4.527 0.000 0.000 0.301 362 F C 1.766 177.357 175.800 -0.348 0.000 1.151 362 F CA 0.603 58.457 58.000 -0.242 0.000 1.412 362 F CB -1.705 36.866 39.000 -0.715 0.000 1.113 362 F HN 0.048 nan 8.300 nan 0.000 0.579 363 T N -3.556 110.993 114.554 -0.009 0.000 3.069 363 T HA 0.148 4.495 4.350 -0.006 0.000 0.252 363 T C 0.704 175.394 174.700 -0.017 0.000 1.053 363 T CA -0.274 61.811 62.100 -0.025 0.000 0.964 363 T CB 0.017 68.888 68.868 0.006 0.000 1.005 363 T HN -0.042 nan 8.240 nan 0.000 0.532 364 K N 0.521 120.929 120.400 0.015 0.000 2.219 364 K HA 0.325 4.642 4.320 -0.006 0.000 0.258 364 K C 0.763 177.352 176.600 -0.019 0.000 1.008 364 K CA -0.547 55.743 56.287 0.006 0.000 0.928 364 K CB 0.989 33.526 32.500 0.062 0.000 0.983 364 K HN -0.043 nan 8.250 nan 0.000 0.484 365 L N 2.232 123.400 121.223 -0.093 0.000 2.095 365 L HA 0.003 4.340 4.340 -0.006 0.000 0.204 365 L C 0.140 176.945 176.870 -0.108 0.000 1.080 365 L CA 1.364 56.087 54.840 -0.194 0.000 0.759 365 L CB 0.549 42.333 42.059 -0.460 0.000 0.914 365 L HN 0.289 nan 8.230 nan 0.000 0.439 366 V N 1.615 121.496 119.914 -0.055 0.000 2.370 366 V HA 0.415 4.532 4.120 -0.006 0.000 0.279 366 V C -0.025 176.148 176.094 0.131 0.000 1.029 366 V CA -0.558 61.805 62.300 0.105 0.000 0.870 366 V CB 1.110 33.055 31.823 0.202 0.000 0.984 366 V HN 0.085 nan 8.190 nan 0.000 0.451 367 V N 1.040 121.013 119.914 0.098 0.000 3.096 367 V HA 0.759 4.876 4.120 -0.006 0.000 0.319 367 V C -0.705 175.439 176.094 0.082 0.000 1.103 367 V CA -0.780 61.582 62.300 0.104 0.000 1.016 367 V CB 2.214 34.093 31.823 0.094 0.000 1.090 367 V HN 0.734 nan 8.190 nan 0.000 0.449 368 D N 0.993 121.454 120.400 0.101 0.000 2.454 368 D HA 0.396 5.033 4.640 -0.006 0.000 0.247 368 D C 0.142 176.505 176.300 0.105 0.000 1.129 368 D CA -0.293 53.760 54.000 0.089 0.000 0.877 368 D CB 1.233 42.081 40.800 0.080 0.000 1.082 368 D HN 0.610 nan 8.370 nan 0.000 0.537 369 L N 2.658 123.936 121.223 0.092 0.000 2.653 369 L HA 0.146 4.482 4.340 -0.006 0.000 0.232 369 L C 0.614 177.554 176.870 0.116 0.000 1.169 369 L CA -0.010 54.881 54.840 0.086 0.000 0.951 369 L CB -0.158 41.934 42.059 0.056 0.000 1.181 369 L HN 0.275 nan 8.230 nan 0.000 0.460 370 T N 1.105 115.727 114.554 0.114 0.000 2.831 370 T HA -0.068 4.278 4.350 -0.006 0.000 0.291 370 T C 0.540 175.326 174.700 0.143 0.000 0.981 370 T CA 0.201 62.372 62.100 0.118 0.000 1.174 370 T CB 0.072 68.992 68.868 0.087 0.000 0.929 370 T HN 0.348 nan 8.240 nan 0.000 0.532 371 D N 0.539 121.054 120.400 0.191 0.000 2.983 371 D HA -0.153 4.483 4.640 -0.006 0.000 0.225 371 D C -0.171 176.284 176.300 0.259 0.000 1.174 371 D CA 0.726 54.873 54.000 0.244 0.000 0.831 371 D CB -0.688 40.200 40.800 0.147 0.000 1.104 371 D HN 0.400 nan 8.370 nan 0.000 0.421 372 I N 1.085 121.764 120.570 0.181 0.000 2.378 372 I HA 0.140 4.306 4.170 -0.006 0.000 0.291 372 I C 0.689 176.563 176.117 -0.405 0.000 0.992 372 I CA -0.758 60.548 61.300 0.010 0.000 1.154 372 I CB 1.669 39.719 38.000 0.083 0.000 1.315 372 I HN -0.209 nan 8.210 nan 0.000 0.448 373 D N 8.983 128.916 120.400 -0.779 0.000 2.412 373 D HA 0.075 4.711 4.640 -0.006 0.000 0.257 373 D C -1.665 174.306 176.300 -0.549 0.000 1.217 373 D CA -1.508 51.812 54.000 -1.134 0.000 0.897 373 D CB 1.590 41.942 40.800 -0.748 0.000 1.132 373 D HN 0.206 nan 8.370 nan 0.000 0.493 374 P HA -0.134 nan 4.420 nan 0.000 0.216 374 P C 0.635 177.733 177.300 -0.338 0.000 1.150 374 P CA 0.924 63.776 63.100 -0.413 0.000 0.843 374 P CB 0.298 31.684 31.700 -0.523 0.000 0.787 375 D N -1.399 118.840 120.400 -0.269 0.000 2.264 375 D HA -0.069 4.568 4.640 -0.006 0.000 0.208 375 D C 1.812 178.080 176.300 -0.054 0.000 0.966 375 D CA 0.789 54.713 54.000 -0.127 0.000 0.864 375 D CB -0.320 40.458 40.800 -0.037 0.000 0.933 375 D HN 0.058 nan 8.370 nan 0.000 0.499 376 V N 0.853 120.702 119.914 -0.109 0.000 2.788 376 V HA -0.045 4.071 4.120 -0.006 0.000 0.251 376 V C 2.346 178.385 176.094 -0.091 0.000 1.068 376 V CA 1.340 63.629 62.300 -0.018 0.000 1.090 376 V CB -0.263 31.577 31.823 0.027 0.000 0.710 376 V HN 0.149 nan 8.190 nan 0.000 0.467 377 A N -1.258 121.315 122.820 -0.411 0.000 2.067 377 A HA -0.031 4.285 4.320 -0.006 0.000 0.217 377 A C 1.132 178.524 177.584 -0.320 0.000 1.156 377 A CA 0.126 51.638 52.037 -0.875 0.000 0.683 377 A CB -0.461 17.944 19.000 -0.992 0.000 0.808 377 A HN 0.533 nan 8.150 nan 0.000 0.455 378 Y N 2.041 122.221 120.300 -0.199 0.000 2.717 378 Y HA 0.296 4.842 4.550 -0.006 0.000 0.330 378 Y C 0.685 176.657 175.900 0.120 0.000 1.217 378 Y CA 0.624 58.702 58.100 -0.035 0.000 1.506 378 Y CB 0.335 38.766 38.460 -0.049 0.000 1.268 378 Y HN 0.403 nan 8.280 nan 0.000 0.561 379 S N 1.346 116.732 115.700 -0.524 0.000 2.683 379 S HA 0.225 4.692 4.470 -0.006 0.000 0.269 379 S C 0.071 174.510 174.600 -0.268 0.000 1.165 379 S CA -0.377 57.666 58.200 -0.262 0.000 0.840 379 S CB 0.765 64.079 63.200 0.189 0.000 1.169 379 S HN 0.457 nan 8.310 nan 0.000 0.490 380 S N 0.281 115.909 115.700 -0.119 0.000 2.507 380 S HA -0.001 4.466 4.470 -0.006 0.000 0.235 380 S C 1.772 176.448 174.600 0.127 0.000 0.988 380 S CA 0.880 59.048 58.200 -0.053 0.000 0.944 380 S CB -0.581 62.563 63.200 -0.093 0.000 0.762 380 S HN 0.554 nan 8.310 nan 0.000 0.526 381 V N 3.210 123.190 119.914 0.109 0.000 2.255 381 V HA -0.139 3.978 4.120 -0.006 0.000 0.247 381 V C -0.381 175.791 176.094 0.131 0.000 1.051 381 V CA 1.800 64.157 62.300 0.095 0.000 1.018 381 V CB -1.631 30.227 31.823 0.058 0.000 0.641 381 V HN 0.370 nan 8.190 nan 0.000 0.445 382 P HA -0.162 nan 4.420 nan 0.000 0.218 382 P C 1.251 178.601 177.300 0.083 0.000 1.149 382 P CA 1.659 64.828 63.100 0.116 0.000 0.817 382 P CB -0.100 31.638 31.700 0.064 0.000 0.785 383 Y N 0.890 121.219 120.300 0.048 0.000 2.109 383 Y HA -0.127 4.420 4.550 -0.006 0.000 0.285 383 Y C 2.696 178.689 175.900 0.154 0.000 1.131 383 Y CA 1.460 59.614 58.100 0.091 0.000 1.121 383 Y CB -0.832 37.655 38.460 0.044 0.000 0.987 383 Y HN -0.064 nan 8.280 nan 0.000 0.495 384 E N -0.223 120.155 120.200 0.297 0.000 2.216 384 E HA -0.067 4.279 4.350 -0.006 0.000 0.192 384 E C 1.966 178.719 176.600 0.255 0.000 0.973 384 E CA 0.430 56.981 56.400 0.251 0.000 0.851 384 E CB -0.117 29.651 29.700 0.112 0.000 0.804 384 E HN 0.375 nan 8.360 nan 0.000 0.477 385 K N 0.748 121.241 120.400 0.154 0.000 2.103 385 K HA -0.059 4.258 4.320 -0.006 0.000 0.204 385 K C 2.084 178.787 176.600 0.171 0.000 1.052 385 K CA 1.198 57.564 56.287 0.133 0.000 0.945 385 K CB -0.214 32.295 32.500 0.016 0.000 0.722 385 K HN 0.113 nan 8.250 nan 0.000 0.443 386 G N 0.701 109.599 108.800 0.164 0.000 2.421 386 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.216 386 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.216 386 G C 1.324 176.364 174.900 0.232 0.000 1.171 386 G CA 0.782 46.010 45.100 0.213 0.000 0.775 386 G HN 0.405 nan 8.290 nan 0.000 0.543 387 F N 2.480 122.542 119.950 0.186 0.000 2.126 387 F HA 0.031 4.554 4.527 -0.006 0.000 0.299 387 F C 2.784 178.735 175.800 0.252 0.000 1.096 387 F CA 1.517 59.644 58.000 0.211 0.000 1.255 387 F CB -0.285 38.832 39.000 0.196 0.000 0.997 387 F HN 0.229 nan 8.300 nan 0.000 0.479 388 A N 0.492 123.516 122.820 0.339 0.000 1.908 388 A HA -0.186 4.130 4.320 -0.006 0.000 0.218 388 A C 2.114 179.776 177.584 0.130 0.000 1.181 388 A CA 1.759 54.035 52.037 0.398 0.000 0.627 388 A CB -1.299 18.146 19.000 0.742 0.000 0.818 388 A HN 0.532 nan 8.150 nan 0.000 0.445 389 L N -0.110 121.086 121.223 -0.046 0.000 2.017 389 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 389 L C 2.261 178.875 176.870 -0.427 0.000 1.073 389 L CA 1.798 56.270 54.840 -0.612 0.000 0.745 389 L CB -0.552 41.191 42.059 -0.527 0.000 0.894 389 L HN 0.414 nan 8.230 nan 0.000 0.432 390 L N -1.940 119.100 121.223 -0.306 0.000 2.093 390 L HA -0.198 4.139 4.340 -0.006 0.000 0.208 390 L C 2.443 178.935 176.870 -0.630 0.000 1.085 390 L CA 1.113 55.685 54.840 -0.446 0.000 0.755 390 L CB -0.724 41.097 42.059 -0.396 0.000 0.904 390 L HN 0.271 nan 8.230 nan 0.000 0.435 391 F N -0.025 119.531 119.950 -0.657 0.000 2.146 391 F HA -0.250 4.273 4.527 -0.006 0.000 0.298 391 F C 2.580 178.125 175.800 -0.424 0.000 1.096 391 F CA 1.093 58.770 58.000 -0.538 0.000 1.275 391 F CB -0.576 38.015 39.000 -0.683 0.000 1.008 391 F HN 0.029 nan 8.300 nan 0.000 0.480 392 Y N 0.641 120.653 120.300 -0.479 0.000 2.128 392 Y HA -0.238 4.309 4.550 -0.005 0.000 0.284 392 Y C 2.063 177.603 175.900 -0.601 0.000 1.154 392 Y CA 1.961 59.749 58.100 -0.519 0.000 1.149 392 Y CB -0.838 37.353 38.460 -0.448 0.000 0.976 392 Y HN 0.110 nan 8.280 nan 0.000 0.505 393 L N 0.266 120.975 121.223 -0.856 0.000 2.046 393 L HA -0.205 4.132 4.340 -0.006 0.000 0.208 393 L C 2.635 178.911 176.870 -0.989 0.000 1.077 393 L CA 1.879 56.135 54.840 -0.973 0.000 0.747 393 L CB -0.724 40.875 42.059 -0.768 0.000 0.896 393 L HN 0.332 nan 8.230 nan 0.000 0.432 394 E N 0.236 119.751 120.200 -1.141 0.000 2.070 394 E HA -0.308 4.039 4.350 -0.006 0.000 0.197 394 E C 2.122 178.451 176.600 -0.452 0.000 1.004 394 E CA 1.742 57.707 56.400 -0.725 0.000 0.805 394 E CB -0.024 29.450 29.700 -0.377 0.000 0.744 394 E HN 0.559 nan 8.360 nan 0.000 0.451 395 Q N -0.193 119.279 119.800 -0.547 0.000 2.079 395 Q HA -0.146 4.190 4.340 -0.006 0.000 0.200 395 Q C 2.342 178.107 176.000 -0.392 0.000 0.974 395 Q CA 0.951 56.491 55.803 -0.439 0.000 0.840 395 Q CB -0.083 28.351 28.738 -0.506 0.000 0.898 395 Q HN 0.262 nan 8.270 nan 0.000 0.430 396 L N 0.377 121.280 121.223 -0.534 0.000 2.083 396 L HA -0.133 4.204 4.340 -0.006 0.000 0.209 396 L C 1.722 178.354 176.870 -0.398 0.000 1.083 396 L CA 1.671 56.210 54.840 -0.501 0.000 0.752 396 L CB -0.160 41.457 42.059 -0.737 0.000 0.899 396 L HN 0.187 nan 8.230 nan 0.000 0.433 397 L N -1.658 119.308 121.223 -0.427 0.000 2.592 397 L HA 0.307 4.644 4.340 -0.006 0.000 0.227 397 L C 1.282 178.055 176.870 -0.162 0.000 1.127 397 L CA 0.573 55.183 54.840 -0.383 0.000 0.884 397 L CB -0.079 41.580 42.059 -0.667 0.000 1.065 397 L HN 0.448 nan 8.230 nan 0.000 0.457 398 G N -1.007 107.719 108.800 -0.123 0.000 2.205 398 G HA2 0.084 4.041 3.960 -0.006 0.000 0.180 398 G HA3 0.084 4.041 3.960 -0.006 0.000 0.180 398 G C 0.449 175.361 174.900 0.020 0.000 1.004 398 G CA -0.353 44.728 45.100 -0.033 0.000 0.670 398 G HN 0.737 nan 8.290 nan 0.000 0.496 399 G N -0.794 108.019 108.800 0.021 0.000 2.384 399 G HA2 0.391 4.347 3.960 -0.006 0.000 0.668 399 G HA3 0.391 4.347 3.960 -0.006 0.000 0.668 399 G C -1.284 173.738 174.900 0.204 0.000 1.280 399 G CA 0.291 45.436 45.100 0.075 0.000 0.992 399 G HN 0.526 nan 8.290 nan 0.000 0.512 400 P HA -0.014 nan 4.420 nan 0.000 0.217 400 P C 1.332 178.810 177.300 0.298 0.000 1.151 400 P CA 1.738 65.075 63.100 0.395 0.000 0.828 400 P CB 0.075 32.051 31.700 0.461 0.000 0.788 401 E N -0.136 120.188 120.200 0.205 0.000 2.077 401 E HA -0.132 4.215 4.350 -0.006 0.000 0.193 401 E C 2.260 178.978 176.600 0.195 0.000 0.989 401 E CA 0.919 57.411 56.400 0.153 0.000 0.800 401 E CB -0.530 29.239 29.700 0.114 0.000 0.746 401 E HN 0.256 nan 8.360 nan 0.000 0.452 402 I N 0.283 120.997 120.570 0.241 0.000 2.179 402 I HA -0.263 3.904 4.170 -0.006 0.000 0.242 402 I C 2.264 178.643 176.117 0.437 0.000 1.088 402 I CA 1.017 62.506 61.300 0.316 0.000 1.357 402 I CB -0.164 38.021 38.000 0.309 0.000 1.051 402 I HN 0.044 nan 8.210 nan 0.000 0.409 403 F N 0.950 121.084 119.950 0.306 0.000 2.234 403 F HA -0.139 4.385 4.527 -0.006 0.000 0.299 403 F C 2.181 178.191 175.800 0.350 0.000 1.087 403 F CA 1.363 59.581 58.000 0.363 0.000 1.340 403 F CB -0.159 38.997 39.000 0.259 0.000 1.031 403 F HN -0.088 nan 8.300 nan 0.000 0.500 404 L N -0.785 120.640 121.223 0.337 0.000 2.131 404 L HA -0.146 4.190 4.340 -0.006 0.000 0.210 404 L C 2.692 179.580 176.870 0.030 0.000 1.092 404 L CA 1.152 56.086 54.840 0.155 0.000 0.759 404 L CB -1.313 40.761 42.059 0.025 0.000 0.903 404 L HN 0.268 nan 8.230 nan 0.000 0.435 405 G N -0.225 108.614 108.800 0.066 0.000 2.418 405 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.217 405 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.217 405 G C 1.445 176.211 174.900 -0.222 0.000 1.158 405 G CA 0.613 45.733 45.100 0.034 0.000 0.771 405 G HN 0.328 nan 8.290 nan 0.000 0.545 406 F N 1.180 120.749 119.950 -0.636 0.000 2.069 406 F HA -0.052 4.471 4.527 -0.006 0.000 0.298 406 F C 2.281 177.758 175.800 -0.538 0.000 1.113 406 F CA 1.434 58.708 58.000 -1.210 0.000 1.214 406 F CB -0.557 37.800 39.000 -1.071 0.000 0.978 406 F HN 0.110 nan 8.300 nan 0.000 0.474 407 L N 1.184 122.091 121.223 -0.528 0.000 2.013 407 L HA -0.249 4.087 4.340 -0.006 0.000 0.212 407 L C 2.531 179.283 176.870 -0.197 0.000 1.073 407 L CA 2.396 57.053 54.840 -0.305 0.000 0.753 407 L CB -1.087 40.993 42.059 0.035 0.000 0.890 407 L HN 0.291 nan 8.230 nan 0.000 0.432 408 K N -1.079 119.217 120.400 -0.173 0.000 2.057 408 K HA -0.138 4.179 4.320 -0.006 0.000 0.207 408 K C 1.949 178.464 176.600 -0.141 0.000 1.049 408 K CA 1.240 57.451 56.287 -0.128 0.000 0.931 408 K CB -0.216 32.228 32.500 -0.094 0.000 0.714 408 K HN 0.458 nan 8.250 nan 0.000 0.440 409 A N 0.216 122.928 122.820 -0.180 0.000 1.969 409 A HA -0.167 4.150 4.320 -0.006 0.000 0.218 409 A C 1.985 179.468 177.584 -0.169 0.000 1.169 409 A CA 1.167 53.154 52.037 -0.083 0.000 0.635 409 A CB -0.724 18.315 19.000 0.066 0.000 0.810 409 A HN 0.592 nan 8.150 nan 0.000 0.445 410 Y N 0.626 120.676 120.300 -0.416 0.000 2.163 410 Y HA -0.156 4.390 4.550 -0.006 0.000 0.288 410 Y C 2.212 177.907 175.900 -0.341 0.000 1.136 410 Y CA 1.891 59.690 58.100 -0.502 0.000 1.147 410 Y CB -0.486 37.578 38.460 -0.661 0.000 0.987 410 Y HN 0.041 nan 8.280 nan 0.000 0.509 411 V N 1.085 120.797 119.914 -0.336 0.000 2.332 411 V HA -0.271 3.846 4.120 -0.006 0.000 0.248 411 V C 2.547 178.463 176.094 -0.297 0.000 1.055 411 V CA 2.295 64.412 62.300 -0.304 0.000 1.038 411 V CB -0.694 31.104 31.823 -0.043 0.000 0.651 411 V HN 0.450 nan 8.190 nan 0.000 0.450 412 E N 0.777 120.823 120.200 -0.256 0.000 2.051 412 E HA -0.282 4.065 4.350 -0.006 0.000 0.192 412 E C 2.252 178.637 176.600 -0.358 0.000 0.991 412 E CA 1.933 58.194 56.400 -0.232 0.000 0.799 412 E CB -0.103 29.503 29.700 -0.157 0.000 0.748 412 E HN 0.557 nan 8.360 nan 0.000 0.449 413 K N -0.399 119.650 120.400 -0.585 0.000 2.063 413 K HA -0.127 4.189 4.320 -0.006 0.000 0.208 413 K C 1.461 177.532 176.600 -0.882 0.000 1.048 413 K CA 1.481 57.229 56.287 -0.897 0.000 0.928 413 K CB -0.360 31.164 32.500 -1.628 0.000 0.713 413 K HN 0.076 nan 8.250 nan 0.000 0.442 414 F N 0.686 120.334 119.950 -0.503 0.000 2.639 414 F HA 0.378 4.902 4.527 -0.004 0.000 0.302 414 F C 0.149 175.732 175.800 -0.361 0.000 1.097 414 F CA -0.527 57.221 58.000 -0.420 0.000 1.294 414 F CB 0.086 38.773 39.000 -0.521 0.000 1.027 414 F HN -0.249 nan 8.300 nan 0.000 0.550 415 S N 0.183 115.726 115.700 -0.262 0.000 2.558 415 S HA -0.027 4.440 4.470 -0.006 0.000 0.293 415 S C 0.055 174.458 174.600 -0.328 0.000 1.292 415 S CA 0.336 58.271 58.200 -0.441 0.000 1.063 415 S CB -0.378 62.471 63.200 -0.586 0.000 0.831 415 S HN 0.534 nan 8.310 nan 0.000 0.499 416 Y N -0.720 119.534 120.300 -0.077 0.000 4.841 416 Y HA -0.274 4.272 4.550 -0.006 0.000 0.242 416 Y C 0.400 176.274 175.900 -0.043 0.000 1.002 416 Y CA 0.648 58.708 58.100 -0.068 0.000 2.011 416 Y CB -1.989 36.413 38.460 -0.096 0.000 1.554 416 Y HN 0.480 nan 8.280 nan 0.000 0.618 417 K N -0.071 120.348 120.400 0.030 0.000 2.352 417 K HA 0.812 5.129 4.320 -0.006 0.000 0.240 417 K C -0.358 176.225 176.600 -0.030 0.000 1.017 417 K CA -0.917 55.385 56.287 0.026 0.000 0.851 417 K CB 2.031 34.572 32.500 0.069 0.000 1.261 417 K HN -0.093 nan 8.250 nan 0.000 0.451 418 S N 1.258 116.929 115.700 -0.048 0.000 2.502 418 S HA 0.604 5.071 4.470 -0.006 0.000 0.304 418 S C -0.585 173.928 174.600 -0.146 0.000 1.097 418 S CA -0.861 57.281 58.200 -0.097 0.000 1.045 418 S CB 0.537 63.690 63.200 -0.079 0.000 1.019 418 S HN 0.576 nan 8.310 nan 0.000 0.481 419 I N -0.311 120.129 120.570 -0.218 0.000 3.074 419 I HA 0.818 4.985 4.170 -0.006 0.000 0.310 419 I C -0.171 175.764 176.117 -0.303 0.000 1.153 419 I CA -0.925 60.195 61.300 -0.300 0.000 0.993 419 I CB 2.214 39.879 38.000 -0.559 0.000 1.237 419 I HN 0.582 nan 8.210 nan 0.000 0.443 420 T N -1.307 113.047 114.554 -0.333 0.000 2.937 420 T HA 0.360 4.706 4.350 -0.006 0.000 0.283 420 T C 0.814 175.373 174.700 -0.234 0.000 1.012 420 T CA -0.149 61.623 62.100 -0.546 0.000 0.997 420 T CB 1.446 69.989 68.868 -0.542 0.000 1.136 420 T HN 0.684 nan 8.240 nan 0.000 0.551 421 T N 0.799 115.297 114.554 -0.093 0.000 2.788 421 T HA -0.096 4.251 4.350 -0.006 0.000 0.268 421 T C 1.423 176.359 174.700 0.393 0.000 1.044 421 T CA 1.475 63.808 62.100 0.388 0.000 1.139 421 T CB -0.540 68.764 68.868 0.725 0.000 0.867 421 T HN 0.632 nan 8.240 nan 0.000 0.454 422 D N 1.129 121.664 120.400 0.224 0.000 2.144 422 D HA -0.082 4.554 4.640 -0.006 0.000 0.200 422 D C 1.942 178.331 176.300 0.149 0.000 0.978 422 D CA 0.828 54.935 54.000 0.179 0.000 0.833 422 D CB -0.297 40.573 40.800 0.118 0.000 0.961 422 D HN 0.348 nan 8.370 nan 0.000 0.470 423 D N -0.086 120.365 120.400 0.085 0.000 2.104 423 D HA -0.169 4.468 4.640 -0.006 0.000 0.194 423 D C 1.898 178.322 176.300 0.205 0.000 0.994 423 D CA 0.661 54.701 54.000 0.067 0.000 0.830 423 D CB -0.509 40.175 40.800 -0.194 0.000 0.959 423 D HN 0.364 nan 8.370 nan 0.000 0.452 424 W N 2.314 123.636 121.300 0.036 0.000 2.338 424 W HA -0.173 4.484 4.660 -0.005 0.000 0.304 424 W C 2.331 179.061 176.519 0.350 0.000 1.212 424 W CA 1.688 59.180 57.345 0.245 0.000 1.264 424 W CB -0.078 29.472 29.460 0.151 0.000 1.142 424 W HN -0.145 nan 8.180 nan 0.000 0.512 425 K N 0.072 120.601 120.400 0.215 0.000 2.097 425 K HA -0.184 4.133 4.320 -0.006 0.000 0.205 425 K C 1.630 178.189 176.600 -0.068 0.000 1.050 425 K CA 1.876 58.057 56.287 -0.177 0.000 0.938 425 K CB -0.405 32.050 32.500 -0.076 0.000 0.718 425 K HN 0.007 nan 8.250 nan 0.000 0.442 426 D N 0.303 120.740 120.400 0.062 0.000 2.104 426 D HA -0.183 4.454 4.640 -0.006 0.000 0.194 426 D C 1.603 178.037 176.300 0.222 0.000 0.994 426 D CA 0.991 55.059 54.000 0.112 0.000 0.830 426 D CB -0.296 40.593 40.800 0.148 0.000 0.959 426 D HN 0.182 nan 8.370 nan 0.000 0.452 427 F N 1.081 121.144 119.950 0.188 0.000 2.146 427 F HA -0.100 4.423 4.527 -0.006 0.000 0.298 427 F C 2.120 178.058 175.800 0.231 0.000 1.096 427 F CA 0.563 58.716 58.000 0.255 0.000 1.275 427 F CB -0.455 38.821 39.000 0.461 0.000 1.008 427 F HN -0.105 nan 8.300 nan 0.000 0.480 428 L N -0.391 120.807 121.223 -0.042 0.000 2.013 428 L HA -0.290 4.047 4.340 -0.006 0.000 0.212 428 L C 2.120 178.887 176.870 -0.171 0.000 1.073 428 L CA 2.021 56.659 54.840 -0.337 0.000 0.753 428 L CB -1.211 40.398 42.059 -0.749 0.000 0.890 428 L HN 0.196 nan 8.230 nan 0.000 0.432 429 Y N -1.128 119.064 120.300 -0.180 0.000 2.224 429 Y HA -0.217 4.330 4.550 -0.005 0.000 0.289 429 Y C 3.022 178.871 175.900 -0.085 0.000 1.146 429 Y CA 1.760 59.805 58.100 -0.092 0.000 1.182 429 Y CB -0.606 37.797 38.460 -0.095 0.000 0.983 429 Y HN 0.347 nan 8.280 nan 0.000 0.524 430 S N -1.115 114.587 115.700 0.003 0.000 2.357 430 S HA -0.248 4.218 4.470 -0.006 0.000 0.221 430 S C 2.017 176.484 174.600 -0.222 0.000 1.031 430 S CA 1.100 59.255 58.200 -0.077 0.000 0.982 430 S CB -0.688 62.495 63.200 -0.028 0.000 0.853 430 S HN 0.541 nan 8.310 nan 0.000 0.458 431 Y N 0.681 120.637 120.300 -0.573 0.000 2.145 431 Y HA 0.036 4.582 4.550 -0.006 0.000 0.286 431 Y C 0.797 176.347 175.900 -0.585 0.000 1.145 431 Y CA 1.601 59.300 58.100 -0.668 0.000 1.148 431 Y CB -0.178 37.762 38.460 -0.867 0.000 0.981 431 Y HN 0.321 nan 8.280 nan 0.000 0.507 432 F N 1.928 121.777 119.950 -0.168 0.000 2.916 432 F HA 0.197 4.721 4.527 -0.006 0.000 0.294 432 F C 1.698 177.373 175.800 -0.208 0.000 1.189 432 F CA -0.613 57.268 58.000 -0.199 0.000 1.369 432 F CB -0.249 38.621 39.000 -0.216 0.000 0.961 432 F HN 0.028 nan 8.300 nan 0.000 0.508 433 K N -0.401 119.956 120.400 -0.073 0.000 2.209 433 K HA -0.178 4.138 4.320 -0.006 0.000 0.204 433 K C 0.456 177.041 176.600 -0.025 0.000 1.048 433 K CA 1.730 57.995 56.287 -0.037 0.000 0.940 433 K CB -0.201 32.273 32.500 -0.045 0.000 0.729 433 K HN 0.167 nan 8.250 nan 0.000 0.451 434 D N 1.179 121.557 120.400 -0.036 0.000 2.363 434 D HA 0.022 4.658 4.640 -0.006 0.000 0.226 434 D C 0.390 176.682 176.300 -0.012 0.000 1.020 434 D CA 0.645 54.630 54.000 -0.024 0.000 0.892 434 D CB 0.256 41.034 40.800 -0.036 0.000 0.900 434 D HN 0.362 nan 8.370 nan 0.000 0.531 435 K N -0.111 120.285 120.400 -0.006 0.000 2.646 435 K HA 0.171 4.488 4.320 -0.006 0.000 0.206 435 K C 1.148 177.686 176.600 -0.103 0.000 1.069 435 K CA -0.062 56.194 56.287 -0.052 0.000 1.067 435 K CB 1.464 33.921 32.500 -0.072 0.000 0.807 435 K HN -0.151 nan 8.250 nan 0.000 0.482 436 V N 2.214 122.087 119.914 -0.069 0.000 2.490 436 V HA -0.297 3.819 4.120 -0.006 0.000 0.250 436 V C 2.122 178.210 176.094 -0.009 0.000 1.061 436 V CA 2.297 64.559 62.300 -0.064 0.000 1.064 436 V CB -0.459 31.400 31.823 0.060 0.000 0.670 436 V HN 0.540 nan 8.190 nan 0.000 0.461 437 D N 0.281 120.676 120.400 -0.008 0.000 2.117 437 D HA -0.159 4.478 4.640 -0.006 0.000 0.197 437 D C 2.068 178.355 176.300 -0.023 0.000 0.987 437 D CA 1.465 55.468 54.000 0.005 0.000 0.829 437 D CB -0.702 40.096 40.800 -0.003 0.000 0.961 437 D HN 0.365 nan 8.370 nan 0.000 0.460 438 V N 1.168 121.034 119.914 -0.080 0.000 2.307 438 V HA -0.204 3.913 4.120 -0.006 0.000 0.245 438 V C 2.877 178.881 176.094 -0.150 0.000 1.045 438 V CA 1.141 63.361 62.300 -0.134 0.000 1.024 438 V CB -0.583 31.122 31.823 -0.196 0.000 0.651 438 V HN 0.178 nan 8.190 nan 0.000 0.449 439 L N 0.062 121.183 121.223 -0.171 0.000 2.079 439 L HA -0.216 4.121 4.340 -0.006 0.000 0.210 439 L C 2.115 179.113 176.870 0.214 0.000 1.081 439 L CA 1.957 56.733 54.840 -0.106 0.000 0.752 439 L CB -0.783 40.983 42.059 -0.488 0.000 0.896 439 L HN 0.453 nan 8.230 nan 0.000 0.433 440 N N -0.671 118.156 118.700 0.213 0.000 2.512 440 N HA -0.156 4.580 4.740 -0.006 0.000 0.183 440 N C 1.611 177.219 175.510 0.163 0.000 1.073 440 N CA 0.278 53.507 53.050 0.298 0.000 0.911 440 N CB 0.053 38.681 38.487 0.236 0.000 0.964 440 N HN 0.443 nan 8.380 nan 0.000 0.447 441 Q N 0.295 120.129 119.800 0.056 0.000 2.369 441 Q HA 0.024 4.361 4.340 -0.006 0.000 0.206 441 Q C 0.065 176.057 176.000 -0.014 0.000 0.963 441 Q CA 0.344 56.156 55.803 0.015 0.000 0.894 441 Q CB 0.380 29.105 28.738 -0.021 0.000 0.965 441 Q HN 0.142 nan 8.270 nan 0.000 0.475 442 V N 2.121 121.957 119.914 -0.130 0.000 2.637 442 V HA -0.036 4.081 4.120 -0.006 0.000 0.296 442 V C 0.250 176.176 176.094 -0.280 0.000 1.046 442 V CA -0.198 61.904 62.300 -0.330 0.000 1.066 442 V CB 1.022 32.191 31.823 -1.090 0.000 0.968 442 V HN 0.116 nan 8.190 nan 0.000 0.483 443 D N 3.547 123.922 120.400 -0.042 0.000 2.517 443 D HA 0.087 4.724 4.640 -0.006 0.000 0.220 443 D C 0.679 177.073 176.300 0.157 0.000 1.158 443 D CA -0.147 53.899 54.000 0.076 0.000 0.992 443 D CB 0.089 40.932 40.800 0.071 0.000 1.058 443 D HN 0.580 nan 8.370 nan 0.000 0.516 444 W N 2.101 123.562 121.300 0.268 0.000 2.358 444 W HA -0.179 4.476 4.660 -0.007 0.000 0.303 444 W C 2.258 178.904 176.519 0.212 0.000 1.208 444 W CA 0.686 58.181 57.345 0.250 0.000 1.274 444 W CB -0.342 29.256 29.460 0.229 0.000 1.138 444 W HN 0.353 nan 8.180 nan 0.000 0.515 445 N N 0.464 119.425 118.700 0.436 0.000 2.166 445 N HA -0.184 4.553 4.740 -0.006 0.000 0.186 445 N C 1.681 177.341 175.510 0.251 0.000 1.019 445 N CA 2.228 55.512 53.050 0.390 0.000 0.856 445 N CB -0.501 38.163 38.487 0.296 0.000 0.993 445 N HN 0.053 nan 8.380 nan 0.000 0.426 446 A N -0.553 122.355 122.820 0.146 0.000 1.854 446 A HA -0.056 4.261 4.320 -0.006 0.000 0.214 446 A C 2.064 179.616 177.584 -0.054 0.000 1.192 446 A CA 1.151 53.189 52.037 0.003 0.000 0.611 446 A CB -1.334 17.604 19.000 -0.103 0.000 0.832 446 A HN 0.556 nan 8.150 nan 0.000 0.442 447 W N 0.161 121.410 121.300 -0.084 0.000 2.335 447 W HA -0.137 4.520 4.660 -0.005 0.000 0.311 447 W C 2.117 178.495 176.519 -0.235 0.000 1.213 447 W CA 1.575 58.826 57.345 -0.156 0.000 1.274 447 W CB -0.266 29.093 29.460 -0.167 0.000 1.148 447 W HN 0.233 nan 8.180 nan 0.000 0.498 448 L N -2.445 118.757 121.223 -0.035 0.000 2.249 448 L HA -0.083 4.254 4.340 -0.006 0.000 0.207 448 L C 1.263 177.812 176.870 -0.535 0.000 1.090 448 L CA 0.891 55.442 54.840 -0.483 0.000 0.802 448 L CB -0.526 40.993 42.059 -0.900 0.000 0.947 448 L HN 0.024 nan 8.230 nan 0.000 0.453 449 Y N -1.532 118.819 120.300 0.084 0.000 2.471 449 Y HA 0.272 4.819 4.550 -0.005 0.000 0.249 449 Y C 0.989 176.902 175.900 0.021 0.000 1.116 449 Y CA -0.725 57.410 58.100 0.059 0.000 1.240 449 Y CB 0.296 38.808 38.460 0.086 0.000 1.251 449 Y HN -0.128 nan 8.280 nan 0.000 0.527 450 S N 3.408 119.163 115.700 0.092 0.000 2.578 450 S HA 0.396 4.863 4.470 -0.006 0.000 0.283 450 S C -2.458 172.129 174.600 -0.022 0.000 1.195 450 S CA -1.293 56.925 58.200 0.029 0.000 1.050 450 S CB 1.302 64.496 63.200 -0.010 0.000 1.012 450 S HN -0.052 nan 8.310 nan 0.000 0.511 451 P HA 0.473 nan 4.420 nan 0.000 0.274 451 P C 0.481 177.741 177.300 -0.066 0.000 1.256 451 P CA 0.188 63.270 63.100 -0.031 0.000 0.795 451 P CB 0.151 31.843 31.700 -0.014 0.000 1.038 452 G N -0.794 107.968 108.800 -0.064 0.000 2.660 452 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.247 452 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.247 452 G C -0.782 174.021 174.900 -0.162 0.000 1.328 452 G CA -0.646 44.400 45.100 -0.090 0.000 0.884 452 G HN 0.567 nan 8.290 nan 0.000 0.531 453 L N 1.646 122.759 121.223 -0.184 0.000 2.483 453 L HA 0.286 4.623 4.340 -0.006 0.000 0.275 453 L C -1.276 175.407 176.870 -0.312 0.000 1.220 453 L CA -1.262 53.413 54.840 -0.275 0.000 0.833 453 L CB 0.192 42.125 42.059 -0.209 0.000 1.102 453 L HN 0.430 nan 8.230 nan 0.000 0.490 454 P HA 0.021 nan 4.420 nan 0.000 0.270 454 P C -1.993 174.949 177.300 -0.597 0.000 1.227 454 P CA -0.876 61.744 63.100 -0.800 0.000 0.788 454 P CB -0.114 30.881 31.700 -1.175 0.000 0.926 455 P HA 0.047 nan 4.420 nan 0.000 0.229 455 P C 0.149 177.266 177.300 -0.304 0.000 1.160 455 P CA 1.553 64.392 63.100 -0.435 0.000 0.777 455 P CB 0.438 31.889 31.700 -0.414 0.000 0.814 456 I N -0.212 120.139 120.570 -0.366 0.000 2.569 456 I HA 0.279 4.445 4.170 -0.006 0.000 0.290 456 I C -0.009 176.045 176.117 -0.105 0.000 1.088 456 I CA -1.059 60.112 61.300 -0.214 0.000 1.047 456 I CB 2.993 40.790 38.000 -0.338 0.000 1.237 456 I HN -0.204 nan 8.210 nan 0.000 0.421 457 K N 7.168 127.482 120.400 -0.144 0.000 2.211 457 K HA 0.531 4.848 4.320 -0.006 0.000 0.275 457 K C -2.451 174.002 176.600 -0.245 0.000 1.024 457 K CA -1.307 54.756 56.287 -0.374 0.000 0.887 457 K CB 1.448 33.573 32.500 -0.624 0.000 1.084 457 K HN 0.214 nan 8.250 nan 0.000 0.463 458 P HA 0.017 nan 4.420 nan 0.000 0.271 458 P C -1.124 175.906 177.300 -0.450 0.000 1.244 458 P CA -0.317 62.580 63.100 -0.339 0.000 0.793 458 P CB 0.432 31.866 31.700 -0.443 0.000 0.984 459 N N 0.890 119.322 118.700 -0.447 0.000 2.458 459 N HA 0.179 4.916 4.740 -0.006 0.000 0.270 459 N C -0.855 174.491 175.510 -0.273 0.000 1.102 459 N CA 0.181 53.078 53.050 -0.253 0.000 0.967 459 N CB 0.084 38.477 38.487 -0.156 0.000 1.078 459 N HN 0.357 nan 8.380 nan 0.000 0.471 460 Y N -0.402 119.987 120.300 0.148 0.000 2.350 460 Y HA 0.165 4.711 4.550 -0.006 0.000 0.338 460 Y C 0.380 176.460 175.900 0.300 0.000 0.961 460 Y CA -1.175 57.123 58.100 0.330 0.000 1.100 460 Y CB 1.278 39.854 38.460 0.193 0.000 1.179 460 Y HN 0.449 nan 8.280 nan 0.000 0.454 461 D N 2.756 123.491 120.400 0.559 0.000 2.488 461 D HA 0.048 4.684 4.640 -0.006 0.000 0.238 461 D C 0.492 176.949 176.300 0.261 0.000 1.138 461 D CA 0.407 54.536 54.000 0.216 0.000 0.873 461 D CB 0.750 41.509 40.800 -0.068 0.000 1.183 461 D HN 0.448 nan 8.370 nan 0.000 0.458 462 M N 2.372 122.078 119.600 0.178 0.000 2.313 462 M HA 0.025 4.502 4.480 -0.006 0.000 0.273 462 M C 1.598 177.996 176.300 0.164 0.000 1.049 462 M CA 0.076 55.479 55.300 0.171 0.000 1.004 462 M CB -0.246 32.431 32.600 0.128 0.000 1.461 462 M HN 0.416 nan 8.290 nan 0.000 0.514 463 T N 2.011 116.650 114.554 0.142 0.000 2.624 463 T HA -0.153 4.194 4.350 -0.006 0.000 0.268 463 T C 1.892 176.670 174.700 0.131 0.000 1.041 463 T CA 1.519 63.688 62.100 0.115 0.000 1.159 463 T CB -0.257 68.663 68.868 0.087 0.000 0.863 463 T HN 0.369 nan 8.240 nan 0.000 0.434 464 L N 0.412 121.740 121.223 0.176 0.000 2.395 464 L HA 0.018 4.355 4.340 -0.006 0.000 0.218 464 L C 2.616 179.659 176.870 0.287 0.000 1.130 464 L CA 0.801 55.725 54.840 0.141 0.000 0.826 464 L CB -0.509 41.544 42.059 -0.009 0.000 0.941 464 L HN 0.291 nan 8.230 nan 0.000 0.451 465 T N -1.216 113.558 114.554 0.366 0.000 3.035 465 T HA -0.043 4.304 4.350 -0.006 0.000 0.259 465 T C 1.554 176.385 174.700 0.217 0.000 1.078 465 T CA 0.726 63.030 62.100 0.341 0.000 1.132 465 T CB -0.181 68.818 68.868 0.218 0.000 0.900 465 T HN 0.371 nan 8.240 nan 0.000 0.480 466 N N 1.610 120.412 118.700 0.169 0.000 2.061 466 N HA -0.139 4.597 4.740 -0.006 0.000 0.193 466 N C 2.131 177.721 175.510 0.134 0.000 1.030 466 N CA 1.201 54.330 53.050 0.131 0.000 0.856 466 N CB -0.176 38.373 38.487 0.104 0.000 1.023 466 N HN 0.355 nan 8.380 nan 0.000 0.424 467 A N 0.363 123.261 122.820 0.130 0.000 1.969 467 A HA -0.113 4.204 4.320 -0.006 0.000 0.218 467 A C 2.378 180.056 177.584 0.157 0.000 1.169 467 A CA 0.935 53.043 52.037 0.117 0.000 0.635 467 A CB -0.726 18.322 19.000 0.080 0.000 0.810 467 A HN 0.487 nan 8.150 nan 0.000 0.445 468 C N -0.666 118.757 119.300 0.205 0.000 2.453 468 C HA -0.023 4.434 4.460 -0.006 0.000 0.277 468 C C 2.505 177.674 174.990 0.300 0.000 1.262 468 C CA 0.781 59.968 59.018 0.282 0.000 1.718 468 C CB -1.349 26.573 27.740 0.304 0.000 2.031 468 C HN 0.626 nan 8.230 nan 0.000 0.480 469 I N 1.789 122.489 120.570 0.216 0.000 2.179 469 I HA -0.209 3.957 4.170 -0.006 0.000 0.242 469 I C 2.831 179.072 176.117 0.206 0.000 1.088 469 I CA 1.644 63.055 61.300 0.184 0.000 1.357 469 I CB -0.623 37.455 38.000 0.131 0.000 1.051 469 I HN 0.280 nan 8.210 nan 0.000 0.409 470 A N 0.611 123.542 122.820 0.185 0.000 1.908 470 A HA -0.231 4.085 4.320 -0.006 0.000 0.218 470 A C 2.249 179.978 177.584 0.241 0.000 1.181 470 A CA 1.659 53.801 52.037 0.176 0.000 0.627 470 A CB -0.819 18.261 19.000 0.133 0.000 0.818 470 A HN 0.376 nan 8.150 nan 0.000 0.445 471 L N -0.355 121.040 121.223 0.287 0.000 2.056 471 L HA -0.063 4.274 4.340 -0.006 0.000 0.207 471 L C 2.652 179.940 176.870 0.697 0.000 1.078 471 L CA 2.388 57.462 54.840 0.390 0.000 0.749 471 L CB -0.722 41.427 42.059 0.150 0.000 0.901 471 L HN 0.372 nan 8.230 nan 0.000 0.433 472 S N -1.380 114.735 115.700 0.691 0.000 2.368 472 S HA -0.212 4.254 4.470 -0.006 0.000 0.225 472 S C 1.975 176.819 174.600 0.407 0.000 1.030 472 S CA 1.218 59.743 58.200 0.540 0.000 0.999 472 S CB -0.208 63.132 63.200 0.233 0.000 0.844 472 S HN 0.554 nan 8.310 nan 0.000 0.459 473 Q N 0.801 120.787 119.800 0.309 0.000 2.124 473 Q HA -0.005 4.331 4.340 -0.006 0.000 0.202 473 Q C 2.395 178.553 176.000 0.264 0.000 0.977 473 Q CA 1.096 57.039 55.803 0.234 0.000 0.850 473 Q CB -0.424 28.416 28.738 0.169 0.000 0.901 473 Q HN 0.584 nan 8.270 nan 0.000 0.429 474 R N -0.785 119.898 120.500 0.306 0.000 2.091 474 R HA -0.186 4.150 4.340 -0.006 0.000 0.238 474 R C 2.103 178.625 176.300 0.370 0.000 1.136 474 R CA 1.660 57.935 56.100 0.292 0.000 0.959 474 R CB -0.312 30.183 30.300 0.325 0.000 0.856 474 R HN 0.321 nan 8.270 nan 0.000 0.437 475 W N 0.601 122.111 121.300 0.350 0.000 2.381 475 W HA -0.039 4.618 4.660 -0.005 0.000 0.301 475 W C 2.021 178.707 176.519 0.278 0.000 1.205 475 W CA 0.623 58.104 57.345 0.226 0.000 1.285 475 W CB -0.250 29.274 29.460 0.107 0.000 1.133 475 W HN -0.001 nan 8.180 nan 0.000 0.521 476 I N -0.041 120.781 120.570 0.420 0.000 2.315 476 I HA -0.272 3.895 4.170 -0.006 0.000 0.248 476 I C 2.453 178.705 176.117 0.225 0.000 1.117 476 I CA 1.876 63.335 61.300 0.265 0.000 1.404 476 I CB -0.773 37.330 38.000 0.172 0.000 1.071 476 I HN 0.013 nan 8.210 nan 0.000 0.419 477 T N -1.399 113.286 114.554 0.218 0.000 3.081 477 T HA 0.335 4.682 4.350 -0.006 0.000 0.255 477 T C 0.913 175.714 174.700 0.169 0.000 1.113 477 T CA 0.042 62.236 62.100 0.157 0.000 1.082 477 T CB -0.252 68.684 68.868 0.114 0.000 0.939 477 T HN 0.192 nan 8.240 nan 0.000 0.506 478 A N 1.529 124.493 122.820 0.240 0.000 2.511 478 A HA 0.521 4.837 4.320 -0.006 0.000 0.242 478 A C 0.257 177.998 177.584 0.262 0.000 1.069 478 A CA -0.261 51.883 52.037 0.178 0.000 0.763 478 A CB 0.145 19.231 19.000 0.143 0.000 1.001 478 A HN 0.439 nan 8.150 nan 0.000 0.498 479 K N 0.179 120.649 120.400 0.117 0.000 2.267 479 K HA 0.314 4.631 4.320 -0.006 0.000 0.236 479 K C 1.267 177.907 176.600 0.067 0.000 1.030 479 K CA -0.195 56.173 56.287 0.134 0.000 0.930 479 K CB 0.574 33.113 32.500 0.065 0.000 1.182 479 K HN 0.789 nan 8.250 nan 0.000 0.474 480 E N 0.912 121.164 120.200 0.087 0.000 2.097 480 E HA -0.267 4.080 4.350 -0.006 0.000 0.196 480 E C 0.671 177.251 176.600 -0.033 0.000 1.000 480 E CA 1.992 58.412 56.400 0.034 0.000 0.804 480 E CB 0.032 29.759 29.700 0.045 0.000 0.740 480 E HN 0.650 nan 8.360 nan 0.000 0.454 481 D N 0.017 120.397 120.400 -0.034 0.000 2.371 481 D HA -0.157 4.480 4.640 -0.006 0.000 0.221 481 D C 0.806 177.038 176.300 -0.113 0.000 0.986 481 D CA 0.666 54.628 54.000 -0.063 0.000 0.899 481 D CB -0.195 40.576 40.800 -0.048 0.000 0.902 481 D HN 0.217 nan 8.370 nan 0.000 0.530 482 D N 0.030 120.344 120.400 -0.143 0.000 2.354 482 D HA 0.077 4.714 4.640 -0.006 0.000 0.209 482 D C 2.183 178.265 176.300 -0.365 0.000 1.015 482 D CA -0.054 53.792 54.000 -0.258 0.000 0.867 482 D CB 0.420 41.074 40.800 -0.244 0.000 0.933 482 D HN 0.286 nan 8.370 nan 0.000 0.520 483 L N 0.879 121.970 121.223 -0.220 0.000 2.131 483 L HA -0.171 4.166 4.340 -0.006 0.000 0.210 483 L C 2.174 178.966 176.870 -0.129 0.000 1.092 483 L CA 0.840 55.602 54.840 -0.130 0.000 0.759 483 L CB -0.442 41.560 42.059 -0.096 0.000 0.903 483 L HN -0.008 nan 8.230 nan 0.000 0.435 484 N N 0.045 118.650 118.700 -0.159 0.000 2.289 484 N HA -0.195 4.542 4.740 -0.006 0.000 0.184 484 N C 1.948 177.343 175.510 -0.193 0.000 1.016 484 N CA 1.338 54.308 53.050 -0.133 0.000 0.872 484 N CB 0.035 38.454 38.487 -0.113 0.000 0.973 484 N HN 0.341 nan 8.380 nan 0.000 0.433 485 S N -1.309 114.175 115.700 -0.359 0.000 2.453 485 S HA 0.009 4.476 4.470 -0.006 0.000 0.231 485 S C 0.429 174.763 174.600 -0.442 0.000 1.005 485 S CA -0.014 57.926 58.200 -0.432 0.000 0.949 485 S CB -0.564 62.298 63.200 -0.563 0.000 0.774 485 S HN 0.131 nan 8.310 nan 0.000 0.510 486 F N 2.852 122.647 119.950 -0.258 0.000 2.418 486 F HA 0.557 5.081 4.527 -0.005 0.000 0.341 486 F C 0.922 176.658 175.800 -0.107 0.000 1.120 486 F CA -0.657 57.213 58.000 -0.215 0.000 1.232 486 F CB 0.347 39.111 39.000 -0.393 0.000 1.175 486 F HN 0.211 nan 8.300 nan 0.000 0.569 487 N N 0.148 118.974 118.700 0.210 0.000 2.710 487 N HA 0.299 5.035 4.740 -0.006 0.000 0.257 487 N C 0.165 175.825 175.510 0.250 0.000 1.327 487 N CA -0.003 53.127 53.050 0.133 0.000 0.861 487 N CB 1.916 40.441 38.487 0.064 0.000 1.532 487 N HN 0.560 nan 8.380 nan 0.000 0.499 488 A N 0.783 123.708 122.820 0.175 0.000 2.032 488 A HA -0.174 4.142 4.320 -0.006 0.000 0.221 488 A C 1.833 179.482 177.584 0.108 0.000 1.165 488 A CA 2.692 54.838 52.037 0.182 0.000 0.645 488 A CB -1.109 17.941 19.000 0.083 0.000 0.807 488 A HN 0.842 nan 8.150 nan 0.000 0.453 489 T N -2.488 112.117 114.554 0.085 0.000 3.007 489 T HA -0.125 4.222 4.350 -0.006 0.000 0.270 489 T C 1.103 175.827 174.700 0.040 0.000 1.107 489 T CA 1.297 63.423 62.100 0.044 0.000 1.118 489 T CB -0.458 68.427 68.868 0.030 0.000 0.889 489 T HN 0.413 nan 8.240 nan 0.000 0.506 490 D N 1.659 122.117 120.400 0.097 0.000 2.221 490 D HA -0.015 4.622 4.640 -0.006 0.000 0.204 490 D C 1.682 177.937 176.300 -0.075 0.000 0.982 490 D CA 0.843 54.885 54.000 0.070 0.000 0.857 490 D CB -0.147 40.796 40.800 0.238 0.000 0.934 490 D HN 0.464 nan 8.370 nan 0.000 0.475 491 L N 0.172 121.316 121.223 -0.132 0.000 2.640 491 L HA 0.121 4.458 4.340 -0.006 0.000 0.230 491 L C 2.135 178.946 176.870 -0.098 0.000 1.123 491 L CA -0.085 54.637 54.840 -0.196 0.000 0.900 491 L CB 0.020 41.907 42.059 -0.288 0.000 1.146 491 L HN -0.124 nan 8.230 nan 0.000 0.484 492 K N 0.960 121.327 120.400 -0.055 0.000 2.211 492 K HA -0.154 4.163 4.320 -0.006 0.000 0.203 492 K C 0.347 176.928 176.600 -0.032 0.000 1.050 492 K CA 1.298 57.565 56.287 -0.035 0.000 0.945 492 K CB 0.200 32.689 32.500 -0.017 0.000 0.732 492 K HN 0.306 nan 8.250 nan 0.000 0.451 493 D N 0.850 121.230 120.400 -0.033 0.000 2.388 493 D HA 0.129 4.766 4.640 -0.006 0.000 0.221 493 D C -0.119 176.162 176.300 -0.032 0.000 1.133 493 D CA -0.008 53.976 54.000 -0.026 0.000 0.831 493 D CB 0.383 41.174 40.800 -0.015 0.000 0.962 493 D HN 0.161 nan 8.370 nan 0.000 0.502 494 L N 1.329 122.525 121.223 -0.044 0.000 2.295 494 L HA 0.236 4.572 4.340 -0.006 0.000 0.285 494 L C 1.029 177.876 176.870 -0.038 0.000 1.035 494 L CA -0.613 54.203 54.840 -0.040 0.000 0.806 494 L CB 1.698 43.723 42.059 -0.056 0.000 1.214 494 L HN -0.099 nan 8.230 nan 0.000 0.426 495 S N 0.494 116.176 115.700 -0.031 0.000 2.624 495 S HA 0.081 4.547 4.470 -0.006 0.000 0.263 495 S C 1.314 175.898 174.600 -0.028 0.000 1.287 495 S CA -0.127 58.059 58.200 -0.024 0.000 0.990 495 S CB 1.361 64.567 63.200 0.010 0.000 0.950 495 S HN 0.749 nan 8.310 nan 0.000 0.561 496 S N 0.462 116.109 115.700 -0.088 0.000 2.387 496 S HA -0.267 4.200 4.470 -0.006 0.000 0.230 496 S C 1.499 176.020 174.600 -0.132 0.000 1.035 496 S CA 1.751 59.859 58.200 -0.153 0.000 1.014 496 S CB -1.338 61.717 63.200 -0.242 0.000 0.836 496 S HN 0.880 nan 8.310 nan 0.000 0.466 497 H N 1.523 120.624 119.070 0.050 0.000 2.353 497 H HA 0.035 4.587 4.556 -0.006 0.000 0.300 497 H C 2.556 178.040 175.328 0.260 0.000 1.090 497 H CA 1.907 58.064 56.048 0.181 0.000 1.327 497 H CB -0.284 29.611 29.762 0.222 0.000 1.383 497 H HN 0.525 nan 8.280 nan 0.000 0.508 498 Q N 0.046 119.979 119.800 0.222 0.000 2.123 498 Q HA -0.045 4.291 4.340 -0.006 0.000 0.199 498 Q C 2.222 178.345 176.000 0.206 0.000 0.966 498 Q CA 0.708 56.653 55.803 0.236 0.000 0.845 498 Q CB 0.103 28.889 28.738 0.080 0.000 0.907 498 Q HN 0.455 nan 8.270 nan 0.000 0.439 499 L N 0.710 121.992 121.223 0.099 0.000 2.012 499 L HA -0.232 4.105 4.340 -0.006 0.000 0.210 499 L C 2.228 179.143 176.870 0.075 0.000 1.073 499 L CA 1.226 56.102 54.840 0.061 0.000 0.748 499 L CB -0.529 41.499 42.059 -0.051 0.000 0.891 499 L HN 0.310 nan 8.230 nan 0.000 0.431 500 N N 0.199 118.930 118.700 0.051 0.000 2.104 500 N HA -0.259 4.478 4.740 -0.006 0.000 0.190 500 N C 1.770 177.324 175.510 0.073 0.000 1.024 500 N CA 1.519 54.590 53.050 0.036 0.000 0.853 500 N CB 0.023 38.552 38.487 0.069 0.000 1.008 500 N HN 0.193 nan 8.380 nan 0.000 0.424 501 E N -0.549 119.757 120.200 0.176 0.000 2.106 501 E HA -0.119 4.227 4.350 -0.006 0.000 0.192 501 E C 1.704 178.378 176.600 0.123 0.000 0.984 501 E CA 0.746 57.226 56.400 0.134 0.000 0.806 501 E CB -0.624 29.205 29.700 0.214 0.000 0.750 501 E HN 0.481 nan 8.360 nan 0.000 0.458 502 F N 0.578 120.561 119.950 0.054 0.000 2.126 502 F HA -0.126 4.398 4.527 -0.005 0.000 0.299 502 F C 1.686 177.484 175.800 -0.004 0.000 1.096 502 F CA 1.452 59.475 58.000 0.039 0.000 1.255 502 F CB -0.307 38.716 39.000 0.039 0.000 0.997 502 F HN 0.060 nan 8.300 nan 0.000 0.479 503 L N 0.031 121.071 121.223 -0.305 0.000 2.056 503 L HA -0.127 4.210 4.340 -0.006 0.000 0.207 503 L C 2.857 179.555 176.870 -0.287 0.000 1.078 503 L CA 1.090 55.682 54.840 -0.414 0.000 0.749 503 L CB -1.131 40.777 42.059 -0.252 0.000 0.901 503 L HN 0.276 nan 8.230 nan 0.000 0.433 504 A N -0.790 121.931 122.820 -0.165 0.000 1.902 504 A HA -0.218 4.099 4.320 -0.006 0.000 0.217 504 A C 2.255 179.759 177.584 -0.133 0.000 1.181 504 A CA 1.279 53.240 52.037 -0.127 0.000 0.623 504 A CB -0.375 18.580 19.000 -0.075 0.000 0.818 504 A HN 0.383 nan 8.150 nan 0.000 0.443 505 Q N -0.540 119.185 119.800 -0.126 0.000 2.084 505 Q HA -0.135 4.202 4.340 -0.006 0.000 0.202 505 Q C 2.204 178.123 176.000 -0.135 0.000 0.978 505 Q CA 2.135 57.883 55.803 -0.093 0.000 0.844 505 Q CB -0.871 27.848 28.738 -0.032 0.000 0.898 505 Q HN 0.686 nan 8.270 nan 0.000 0.426 506 T N 1.782 116.180 114.554 -0.259 0.000 2.857 506 T HA -0.094 4.253 4.350 -0.006 0.000 0.266 506 T C 1.861 176.450 174.700 -0.185 0.000 1.048 506 T CA 0.662 62.611 62.100 -0.253 0.000 1.139 506 T CB -0.250 68.330 68.868 -0.481 0.000 0.874 506 T HN 0.085 nan 8.240 nan 0.000 0.455 507 L N 1.483 122.585 121.223 -0.202 0.000 2.131 507 L HA -0.054 4.283 4.340 -0.006 0.000 0.210 507 L C 2.311 179.100 176.870 -0.135 0.000 1.092 507 L CA 1.648 56.383 54.840 -0.175 0.000 0.759 507 L CB -0.730 41.209 42.059 -0.200 0.000 0.903 507 L HN 0.248 nan 8.230 nan 0.000 0.435 508 Q N -0.910 118.822 119.800 -0.113 0.000 2.291 508 Q HA -0.172 4.164 4.340 -0.006 0.000 0.206 508 Q C 1.337 177.296 176.000 -0.068 0.000 0.976 508 Q CA 1.146 56.900 55.803 -0.082 0.000 0.875 508 Q CB 0.057 28.759 28.738 -0.061 0.000 0.927 508 Q HN 0.373 nan 8.270 nan 0.000 0.450 509 R N -0.703 119.755 120.500 -0.070 0.000 2.432 509 R HA 0.268 4.605 4.340 -0.006 0.000 0.260 509 R C -0.323 175.936 176.300 -0.069 0.000 0.935 509 R CA 0.006 56.074 56.100 -0.053 0.000 1.080 509 R CB 0.698 30.982 30.300 -0.027 0.000 1.155 509 R HN 0.050 nan 8.270 nan 0.000 0.531 510 A N 2.167 124.931 122.820 -0.094 0.000 2.386 510 A HA 0.406 4.723 4.320 -0.006 0.000 0.248 510 A C -1.892 175.630 177.584 -0.102 0.000 1.082 510 A CA -0.998 50.972 52.037 -0.111 0.000 0.789 510 A CB -0.241 18.674 19.000 -0.140 0.000 1.025 510 A HN 0.031 nan 8.150 nan 0.000 0.490 511 P HA 0.448 nan 4.420 nan 0.000 0.277 511 P C -0.977 176.253 177.300 -0.116 0.000 1.240 511 P CA -0.307 62.716 63.100 -0.128 0.000 0.798 511 P CB 0.662 32.281 31.700 -0.136 0.000 0.979 512 L N 3.313 124.461 121.223 -0.125 0.000 2.358 512 L HA 0.520 4.856 4.340 -0.006 0.000 0.268 512 L C -2.094 174.668 176.870 -0.180 0.000 1.032 512 L CA -2.147 52.609 54.840 -0.139 0.000 0.805 512 L CB 0.082 42.096 42.059 -0.076 0.000 1.253 512 L HN 0.289 nan 8.230 nan 0.000 0.452 513 P HA -0.010 nan 4.420 nan 0.000 0.266 513 P C 0.550 177.771 177.300 -0.132 0.000 1.195 513 P CA -0.262 62.703 63.100 -0.225 0.000 0.768 513 P CB 0.467 31.961 31.700 -0.344 0.000 0.838 514 L N 3.844 124.993 121.223 -0.123 0.000 2.079 514 L HA -0.090 4.247 4.340 -0.006 0.000 0.210 514 L C 2.157 178.913 176.870 -0.190 0.000 1.081 514 L CA 2.529 57.261 54.840 -0.180 0.000 0.752 514 L CB -1.567 40.394 42.059 -0.162 0.000 0.896 514 L HN 0.535 nan 8.230 nan 0.000 0.433 515 G N -2.235 106.532 108.800 -0.055 0.000 2.432 515 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.219 515 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.219 515 G C 1.277 176.241 174.900 0.107 0.000 1.135 515 G CA 0.962 46.063 45.100 0.002 0.000 0.767 515 G HN 0.532 nan 8.290 nan 0.000 0.550 516 H N 0.340 119.414 119.070 0.006 0.000 2.326 516 H HA 0.031 4.584 4.556 -0.005 0.000 0.301 516 H C 2.633 177.974 175.328 0.022 0.000 1.081 516 H CA 0.812 56.955 56.048 0.158 0.000 1.334 516 H CB -0.095 29.797 29.762 0.216 0.000 1.385 516 H HN 0.202 nan 8.280 nan 0.000 0.504 517 I N 0.899 121.475 120.570 0.010 0.000 2.226 517 I HA -0.199 3.968 4.170 -0.006 0.000 0.245 517 I C 1.967 177.940 176.117 -0.240 0.000 1.100 517 I CA 1.215 62.453 61.300 -0.103 0.000 1.374 517 I CB -0.842 37.044 38.000 -0.191 0.000 1.057 517 I HN 0.230 nan 8.210 nan 0.000 0.413 518 K N 0.285 120.375 120.400 -0.516 0.000 2.057 518 K HA -0.216 4.101 4.320 -0.006 0.000 0.207 518 K C 2.239 178.738 176.600 -0.167 0.000 1.049 518 K CA 1.271 57.200 56.287 -0.596 0.000 0.931 518 K CB -0.152 32.010 32.500 -0.563 0.000 0.714 518 K HN 0.033 nan 8.250 nan 0.000 0.440 519 R N 1.256 121.718 120.500 -0.063 0.000 2.081 519 R HA 0.005 4.342 4.340 -0.006 0.000 0.235 519 R C 2.041 178.317 176.300 -0.040 0.000 1.131 519 R CA 1.454 57.571 56.100 0.028 0.000 0.960 519 R CB -0.266 30.130 30.300 0.159 0.000 0.856 519 R HN 0.141 nan 8.270 nan 0.000 0.436 520 M N -0.076 119.420 119.600 -0.173 0.000 2.108 520 M HA -0.228 4.249 4.480 -0.006 0.000 0.261 520 M C 2.219 178.285 176.300 -0.390 0.000 1.066 520 M CA 2.108 57.089 55.300 -0.532 0.000 1.107 520 M CB -0.332 31.982 32.600 -0.476 0.000 1.356 520 M HN 0.191 nan 8.290 nan 0.000 0.406 521 Q N 0.826 120.620 119.800 -0.011 0.000 2.119 521 Q HA -0.193 4.144 4.340 -0.006 0.000 0.201 521 Q C 1.629 177.616 176.000 -0.022 0.000 0.972 521 Q CA 1.956 57.813 55.803 0.090 0.000 0.847 521 Q CB -0.293 28.799 28.738 0.590 0.000 0.903 521 Q HN 0.557 nan 8.270 nan 0.000 0.433 522 E N -0.851 119.338 120.200 -0.019 0.000 2.085 522 E HA -0.163 4.184 4.350 -0.006 0.000 0.194 522 E C 1.670 178.220 176.600 -0.085 0.000 0.994 522 E CA 1.968 58.356 56.400 -0.021 0.000 0.801 522 E CB 0.072 29.766 29.700 -0.010 0.000 0.743 522 E HN 0.387 nan 8.360 nan 0.000 0.453 523 V N -2.113 117.683 119.914 -0.197 0.000 3.125 523 V HA 0.027 4.144 4.120 -0.006 0.000 0.249 523 V C 1.460 177.455 176.094 -0.165 0.000 1.113 523 V CA 0.532 62.706 62.300 -0.209 0.000 1.106 523 V CB -0.406 31.266 31.823 -0.252 0.000 0.768 523 V HN 0.180 nan 8.190 nan 0.000 0.468 524 Y N 0.574 120.653 120.300 -0.368 0.000 2.462 524 Y HA 0.386 4.933 4.550 -0.006 0.000 0.253 524 Y C 1.375 176.931 175.900 -0.575 0.000 1.095 524 Y CA -0.697 57.025 58.100 -0.630 0.000 1.283 524 Y CB -0.949 36.696 38.460 -1.358 0.000 1.138 524 Y HN 0.478 nan 8.280 nan 0.000 0.522 525 N N 0.248 118.777 118.700 -0.286 0.000 2.725 525 N HA -0.247 4.489 4.740 -0.006 0.000 0.251 525 N C -0.021 175.405 175.510 -0.140 0.000 1.031 525 N CA -0.125 52.838 53.050 -0.145 0.000 0.720 525 N CB -0.914 37.542 38.487 -0.052 0.000 0.930 525 N HN 0.063 nan 8.380 nan 0.000 0.543 526 F N 0.479 120.175 119.950 -0.422 0.000 2.333 526 F HA -0.053 4.470 4.527 -0.005 0.000 0.300 526 F C 2.231 177.782 175.800 -0.414 0.000 1.083 526 F CA 0.665 58.243 58.000 -0.703 0.000 1.395 526 F CB -0.436 37.532 39.000 -1.719 0.000 1.056 526 F HN 0.291 nan 8.300 nan 0.000 0.529 527 N N 0.241 118.996 118.700 0.091 0.000 2.348 527 N HA -0.123 4.614 4.740 -0.006 0.000 0.185 527 N C 1.895 177.479 175.510 0.124 0.000 1.019 527 N CA 1.129 54.338 53.050 0.264 0.000 0.880 527 N CB -0.360 38.277 38.487 0.251 0.000 0.965 527 N HN 0.246 nan 8.380 nan 0.000 0.437 528 A N 0.007 122.867 122.820 0.066 0.000 2.218 528 A HA 0.176 4.492 4.320 -0.006 0.000 0.209 528 A C 0.875 178.476 177.584 0.029 0.000 1.168 528 A CA -0.147 51.915 52.037 0.041 0.000 0.804 528 A CB -0.027 18.988 19.000 0.025 0.000 0.834 528 A HN 0.126 nan 8.150 nan 0.000 0.482 529 I N 1.221 121.809 120.570 0.029 0.000 2.416 529 I HA 0.075 4.241 4.170 -0.006 0.000 0.288 529 I C 0.260 176.378 176.117 0.001 0.000 1.051 529 I CA -0.403 60.899 61.300 0.004 0.000 1.375 529 I CB 0.877 38.861 38.000 -0.027 0.000 1.407 529 I HN 0.201 nan 8.210 nan 0.000 0.516 530 N N 3.888 122.583 118.700 -0.008 0.000 2.325 530 N HA -0.037 4.699 4.740 -0.006 0.000 0.182 530 N C 0.592 176.089 175.510 -0.022 0.000 1.088 530 N CA 0.122 53.166 53.050 -0.010 0.000 0.879 530 N CB 0.013 38.497 38.487 -0.005 0.000 0.983 530 N HN 0.571 nan 8.380 nan 0.000 0.471 531 N N 2.228 120.910 118.700 -0.029 0.000 2.315 531 N HA -0.089 4.648 4.740 -0.006 0.000 0.270 531 N C 1.191 176.669 175.510 -0.055 0.000 1.329 531 N CA 0.240 53.271 53.050 -0.032 0.000 0.860 531 N CB 0.744 39.200 38.487 -0.050 0.000 1.095 531 N HN 0.168 nan 8.380 nan 0.000 0.487 532 S N 3.583 119.252 115.700 -0.052 0.000 2.383 532 S HA -0.104 4.362 4.470 -0.006 0.000 0.227 532 S C 1.281 175.678 174.600 -0.339 0.000 1.026 532 S CA 0.622 58.703 58.200 -0.198 0.000 0.981 532 S CB -0.021 63.128 63.200 -0.086 0.000 0.818 532 S HN 0.620 nan 8.310 nan 0.000 0.472 533 E N 1.513 121.671 120.200 -0.070 0.000 2.051 533 E HA -0.018 4.329 4.350 -0.006 0.000 0.192 533 E C 2.169 178.788 176.600 0.031 0.000 0.991 533 E CA 1.173 57.611 56.400 0.063 0.000 0.799 533 E CB -0.429 29.367 29.700 0.161 0.000 0.748 533 E HN 0.600 nan 8.360 nan 0.000 0.449 534 I N 0.692 121.240 120.570 -0.037 0.000 2.179 534 I HA -0.261 3.906 4.170 -0.006 0.000 0.242 534 I C 2.858 178.935 176.117 -0.066 0.000 1.088 534 I CA 1.046 62.289 61.300 -0.094 0.000 1.357 534 I CB -0.252 37.652 38.000 -0.159 0.000 1.051 534 I HN 0.012 nan 8.210 nan 0.000 0.409 535 R N 0.533 121.004 120.500 -0.048 0.000 2.081 535 R HA -0.241 4.096 4.340 -0.006 0.000 0.235 535 R C 2.441 178.750 176.300 0.016 0.000 1.131 535 R CA 1.776 57.895 56.100 0.031 0.000 0.960 535 R CB -0.411 29.883 30.300 -0.012 0.000 0.856 535 R HN 0.243 nan 8.270 nan 0.000 0.436 536 F N 1.473 121.255 119.950 -0.280 0.000 2.065 536 F HA -0.230 4.293 4.527 -0.006 0.000 0.298 536 F C 2.095 177.815 175.800 -0.133 0.000 1.112 536 F CA 1.848 59.671 58.000 -0.296 0.000 1.212 536 F CB -0.310 38.375 39.000 -0.525 0.000 0.975 536 F HN -0.073 nan 8.300 nan 0.000 0.476 537 R N -0.526 119.789 120.500 -0.310 0.000 2.092 537 R HA -0.212 4.124 4.340 -0.006 0.000 0.231 537 R C 2.426 178.596 176.300 -0.217 0.000 1.119 537 R CA 1.590 57.450 56.100 -0.401 0.000 0.970 537 R CB -1.118 29.059 30.300 -0.205 0.000 0.864 537 R HN 0.667 nan 8.270 nan 0.000 0.440 538 W N 1.595 122.718 121.300 -0.294 0.000 2.355 538 W HA -0.181 4.475 4.660 -0.005 0.000 0.309 538 W C 1.278 177.705 176.519 -0.153 0.000 1.206 538 W CA 1.106 58.327 57.345 -0.206 0.000 1.284 538 W CB -0.127 29.232 29.460 -0.169 0.000 1.145 538 W HN 0.064 nan 8.180 nan 0.000 0.502 539 L N 0.686 121.717 121.223 -0.320 0.000 2.093 539 L HA -0.180 4.157 4.340 -0.006 0.000 0.208 539 L C 2.875 179.508 176.870 -0.395 0.000 1.085 539 L CA 1.228 55.801 54.840 -0.445 0.000 0.755 539 L CB -0.875 41.031 42.059 -0.255 0.000 0.904 539 L HN -0.064 nan 8.230 nan 0.000 0.435 540 R N -0.135 120.128 120.500 -0.394 0.000 2.091 540 R HA -0.205 4.132 4.340 -0.006 0.000 0.238 540 R C 2.241 178.345 176.300 -0.326 0.000 1.136 540 R CA 1.400 57.277 56.100 -0.372 0.000 0.959 540 R CB -0.610 29.391 30.300 -0.499 0.000 0.856 540 R HN 0.193 nan 8.270 nan 0.000 0.437 541 L N 0.732 121.760 121.223 -0.325 0.000 2.046 541 L HA -0.191 4.146 4.340 -0.006 0.000 0.208 541 L C 2.179 178.861 176.870 -0.314 0.000 1.077 541 L CA 1.675 56.353 54.840 -0.271 0.000 0.747 541 L CB -0.540 41.410 42.059 -0.183 0.000 0.896 541 L HN 0.186 nan 8.230 nan 0.000 0.432 542 C N -0.444 118.582 119.300 -0.456 0.000 2.432 542 C HA -0.140 4.316 4.460 -0.006 0.000 0.277 542 C C 2.707 177.539 174.990 -0.264 0.000 1.249 542 C CA 0.623 59.417 59.018 -0.373 0.000 1.725 542 C CB -0.906 26.512 27.740 -0.537 0.000 2.028 542 C HN 0.561 nan 8.230 nan 0.000 0.477 543 I N 0.717 121.108 120.570 -0.298 0.000 2.202 543 I HA -0.177 3.989 4.170 -0.006 0.000 0.242 543 I C 2.564 178.418 176.117 -0.437 0.000 1.091 543 I CA 1.613 62.728 61.300 -0.308 0.000 1.368 543 I CB -1.627 36.268 38.000 -0.176 0.000 1.058 543 I HN 0.517 nan 8.210 nan 0.000 0.410 544 Q N 0.286 119.897 119.800 -0.316 0.000 2.226 544 Q HA -0.122 4.215 4.340 -0.006 0.000 0.204 544 Q C 1.842 177.660 176.000 -0.305 0.000 0.975 544 Q CA 1.474 57.108 55.803 -0.283 0.000 0.866 544 Q CB -0.102 28.509 28.738 -0.211 0.000 0.915 544 Q HN 0.390 nan 8.270 nan 0.000 0.440 545 S N 0.290 115.812 115.700 -0.296 0.000 2.634 545 S HA 0.057 4.524 4.470 -0.006 0.000 0.221 545 S C -0.159 174.269 174.600 -0.287 0.000 0.952 545 S CA -0.074 57.977 58.200 -0.248 0.000 0.930 545 S CB 0.363 63.449 63.200 -0.190 0.000 0.780 545 S HN 0.211 nan 8.310 nan 0.000 0.498 546 K N -0.213 119.868 120.400 -0.532 0.000 3.251 546 K HA -0.147 4.170 4.320 -0.006 0.000 0.282 546 K C -0.870 175.650 176.600 -0.133 0.000 1.201 546 K CA 0.489 56.326 56.287 -0.751 0.000 0.827 546 K CB -2.063 30.229 32.500 -0.346 0.000 1.286 546 K HN 0.551 nan 8.250 nan 0.000 0.503 547 W N 2.999 124.135 121.300 -0.273 0.000 2.416 547 W HA 0.214 4.870 4.660 -0.006 0.000 0.318 547 W C 1.122 177.695 176.519 0.090 0.000 1.150 547 W CA -0.910 56.394 57.345 -0.068 0.000 1.392 547 W CB 0.041 29.419 29.460 -0.138 0.000 1.311 547 W HN 0.164 nan 8.180 nan 0.000 0.436 548 E N 2.003 122.458 120.200 0.425 0.000 2.153 548 E HA -0.239 4.108 4.350 -0.006 0.000 0.194 548 E C 1.095 177.646 176.600 -0.081 0.000 0.988 548 E CA 1.595 58.127 56.400 0.220 0.000 0.811 548 E CB 0.257 30.056 29.700 0.165 0.000 0.746 548 E HN 0.389 nan 8.360 nan 0.000 0.466 549 D N 0.552 120.725 120.400 -0.379 0.000 2.221 549 D HA -0.130 4.507 4.640 -0.006 0.000 0.204 549 D C 1.575 177.527 176.300 -0.580 0.000 0.982 549 D CA 1.137 54.793 54.000 -0.574 0.000 0.857 549 D CB -0.115 40.114 40.800 -0.951 0.000 0.934 549 D HN 0.201 nan 8.370 nan 0.000 0.475 550 A N -0.216 122.245 122.820 -0.599 0.000 2.208 550 A HA 0.082 4.398 4.320 -0.006 0.000 0.209 550 A C 2.077 179.526 177.584 -0.225 0.000 1.161 550 A CA -0.023 51.753 52.037 -0.435 0.000 0.782 550 A CB -0.390 18.354 19.000 -0.428 0.000 0.816 550 A HN 0.146 nan 8.150 nan 0.000 0.477 551 I N 0.921 121.411 120.570 -0.133 0.000 2.127 551 I HA -0.178 3.989 4.170 -0.006 0.000 0.241 551 I C -0.307 175.747 176.117 -0.105 0.000 1.075 551 I CA 1.647 62.906 61.300 -0.069 0.000 1.334 551 I CB -0.915 37.062 38.000 -0.037 0.000 1.040 551 I HN 0.238 nan 8.210 nan 0.000 0.405 552 P HA -0.131 nan 4.420 nan 0.000 0.219 552 P C 1.940 179.176 177.300 -0.107 0.000 1.150 552 P CA 1.500 64.541 63.100 -0.098 0.000 0.814 552 P CB -0.043 31.605 31.700 -0.087 0.000 0.787 553 L N -0.479 120.666 121.223 -0.130 0.000 2.056 553 L HA -0.111 4.225 4.340 -0.006 0.000 0.207 553 L C 2.753 179.549 176.870 -0.123 0.000 1.078 553 L CA 1.701 56.470 54.840 -0.118 0.000 0.749 553 L CB -1.279 40.700 42.059 -0.135 0.000 0.901 553 L HN -0.050 nan 8.230 nan 0.000 0.433 554 A N 0.052 122.783 122.820 -0.148 0.000 1.929 554 A HA -0.089 4.227 4.320 -0.006 0.000 0.216 554 A C 2.261 179.727 177.584 -0.198 0.000 1.176 554 A CA 1.039 52.981 52.037 -0.157 0.000 0.628 554 A CB -0.548 18.358 19.000 -0.156 0.000 0.816 554 A HN 0.321 nan 8.150 nan 0.000 0.444 555 L N -0.543 120.564 121.223 -0.193 0.000 2.046 555 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 555 L C 2.619 179.365 176.870 -0.207 0.000 1.077 555 L CA 1.927 56.623 54.840 -0.240 0.000 0.747 555 L CB -0.355 41.612 42.059 -0.154 0.000 0.896 555 L HN 0.463 nan 8.230 nan 0.000 0.432 556 K N 0.298 120.618 120.400 -0.134 0.000 2.002 556 K HA -0.239 4.078 4.320 -0.006 0.000 0.209 556 K C 2.259 178.801 176.600 -0.096 0.000 1.048 556 K CA 1.679 57.910 56.287 -0.094 0.000 0.930 556 K CB -0.119 32.343 32.500 -0.064 0.000 0.714 556 K HN 0.134 nan 8.250 nan 0.000 0.438 557 M N 0.216 119.757 119.600 -0.099 0.000 2.159 557 M HA -0.136 4.340 4.480 -0.006 0.000 0.263 557 M C 1.925 178.177 176.300 -0.081 0.000 1.063 557 M CA 1.770 57.026 55.300 -0.074 0.000 1.110 557 M CB -0.072 32.486 32.600 -0.070 0.000 1.374 557 M HN 0.280 nan 8.290 nan 0.000 0.411 558 A N -0.470 122.246 122.820 -0.174 0.000 2.015 558 A HA -0.134 4.182 4.320 -0.006 0.000 0.219 558 A C 2.068 179.579 177.584 -0.121 0.000 1.163 558 A CA 2.021 53.919 52.037 -0.231 0.000 0.646 558 A CB -0.937 17.651 19.000 -0.687 0.000 0.806 558 A HN 0.697 nan 8.150 nan 0.000 0.448 559 T N -3.766 110.695 114.554 -0.155 0.000 3.000 559 T HA 0.146 4.493 4.350 -0.006 0.000 0.248 559 T C 1.369 176.040 174.700 -0.049 0.000 1.034 559 T CA 0.722 62.733 62.100 -0.149 0.000 1.060 559 T CB -0.093 68.533 68.868 -0.404 0.000 0.983 559 T HN 0.499 nan 8.240 nan 0.000 0.482 560 E N 1.200 121.384 120.200 -0.028 0.000 2.427 560 E HA 0.068 4.415 4.350 -0.006 0.000 0.196 560 E C 0.515 177.135 176.600 0.033 0.000 1.028 560 E CA 0.332 56.740 56.400 0.014 0.000 0.864 560 E CB 0.123 29.827 29.700 0.006 0.000 0.813 560 E HN 0.747 nan 8.360 nan 0.000 0.514 561 Q N -2.011 117.812 119.800 0.038 0.000 2.553 561 Q HA 0.547 4.884 4.340 -0.006 0.000 0.293 561 Q C 0.152 176.190 176.000 0.063 0.000 1.038 561 Q CA -0.850 54.990 55.803 0.062 0.000 0.777 561 Q CB 1.097 29.886 28.738 0.085 0.000 1.487 561 Q HN -0.058 nan 8.270 nan 0.000 0.426 562 G N -0.317 108.511 108.800 0.047 0.000 4.165 562 G HA2 0.123 4.080 3.960 -0.006 0.000 0.287 562 G HA3 0.123 4.080 3.960 -0.006 0.000 0.287 562 G C -0.564 174.273 174.900 -0.105 0.000 1.019 562 G CA -0.525 44.580 45.100 0.009 0.000 0.806 562 G HN 0.430 nan 8.290 nan 0.000 0.447 563 R N 0.867 121.301 120.500 -0.109 0.000 2.421 563 R HA 0.238 4.574 4.340 -0.006 0.000 0.305 563 R C 1.480 177.580 176.300 -0.333 0.000 1.039 563 R CA -0.283 55.648 56.100 -0.281 0.000 1.003 563 R CB 0.286 30.398 30.300 -0.314 0.000 0.959 563 R HN 0.151 nan 8.270 nan 0.000 0.427 564 M N 3.511 122.861 119.600 -0.417 0.000 2.213 564 M HA -0.211 4.266 4.480 -0.006 0.000 0.263 564 M C 2.012 178.157 176.300 -0.258 0.000 1.062 564 M CA 1.639 56.760 55.300 -0.299 0.000 1.105 564 M CB -0.204 32.192 32.600 -0.340 0.000 1.385 564 M HN 0.631 nan 8.290 nan 0.000 0.417 565 K N 0.375 120.528 120.400 -0.411 0.000 2.113 565 K HA -0.190 4.127 4.320 -0.006 0.000 0.208 565 K C 1.325 177.564 176.600 -0.602 0.000 1.047 565 K CA 1.617 57.601 56.287 -0.505 0.000 0.928 565 K CB 0.088 32.120 32.500 -0.781 0.000 0.716 565 K HN 0.181 nan 8.250 nan 0.000 0.446 566 F N -0.365 119.265 119.950 -0.533 0.000 2.419 566 F HA 0.106 4.630 4.527 -0.005 0.000 0.283 566 F C 2.475 178.187 175.800 -0.147 0.000 1.044 566 F CA 0.522 58.125 58.000 -0.661 0.000 1.376 566 F CB -0.960 37.745 39.000 -0.492 0.000 1.131 566 F HN -0.110 nan 8.300 nan 0.000 0.585 567 T N 0.668 115.278 114.554 0.094 0.000 2.746 567 T HA -0.141 4.206 4.350 -0.006 0.000 0.267 567 T C 2.164 177.006 174.700 0.236 0.000 1.039 567 T CA 1.407 63.601 62.100 0.157 0.000 1.142 567 T CB -0.168 68.789 68.868 0.148 0.000 0.866 567 T HN 0.111 nan 8.240 nan 0.000 0.444 568 R N 0.620 121.199 120.500 0.132 0.000 2.070 568 R HA -0.050 4.286 4.340 -0.006 0.000 0.233 568 R C -0.537 175.861 176.300 0.164 0.000 1.137 568 R CA 1.474 57.651 56.100 0.129 0.000 0.945 568 R CB -1.196 29.126 30.300 0.038 0.000 0.845 568 R HN 0.350 nan 8.270 nan 0.000 0.430 569 P HA -0.059 nan 4.420 nan 0.000 0.222 569 P C 1.091 178.498 177.300 0.178 0.000 1.153 569 P CA 0.984 64.203 63.100 0.198 0.000 0.798 569 P CB 0.057 31.952 31.700 0.325 0.000 0.796 570 L N -2.318 119.038 121.223 0.223 0.000 2.017 570 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 570 L C 2.305 179.174 176.870 -0.003 0.000 1.073 570 L CA 1.528 56.409 54.840 0.068 0.000 0.745 570 L CB -0.927 41.141 42.059 0.015 0.000 0.894 570 L HN -0.092 nan 8.230 nan 0.000 0.432 571 F N 0.418 120.386 119.950 0.030 0.000 2.134 571 F HA -0.225 4.299 4.527 -0.005 0.000 0.299 571 F C 2.605 178.397 175.800 -0.014 0.000 1.097 571 F CA 1.460 59.456 58.000 -0.006 0.000 1.264 571 F CB -0.356 38.623 39.000 -0.034 0.000 1.001 571 F HN -0.078 nan 8.300 nan 0.000 0.479 572 K N -0.030 120.479 120.400 0.182 0.000 2.032 572 K HA -0.198 4.119 4.320 -0.006 0.000 0.209 572 K C 1.714 178.359 176.600 0.075 0.000 1.048 572 K CA 1.835 58.178 56.287 0.093 0.000 0.927 572 K CB -0.394 32.136 32.500 0.049 0.000 0.712 572 K HN 0.175 nan 8.250 nan 0.000 0.441 573 D N 0.871 121.302 120.400 0.051 0.000 2.117 573 D HA -0.119 4.518 4.640 -0.006 0.000 0.197 573 D C 1.938 178.284 176.300 0.077 0.000 0.987 573 D CA 0.898 54.911 54.000 0.022 0.000 0.829 573 D CB -0.169 40.607 40.800 -0.041 0.000 0.961 573 D HN 0.104 nan 8.370 nan 0.000 0.460 574 L N 0.423 121.692 121.223 0.077 0.000 2.093 574 L HA -0.096 4.241 4.340 -0.006 0.000 0.208 574 L C 2.402 179.360 176.870 0.147 0.000 1.085 574 L CA 1.024 55.930 54.840 0.110 0.000 0.755 574 L CB -0.314 41.757 42.059 0.019 0.000 0.904 574 L HN -0.023 nan 8.230 nan 0.000 0.435 575 A N -0.201 122.704 122.820 0.141 0.000 1.969 575 A HA -0.067 4.250 4.320 -0.006 0.000 0.218 575 A C 2.436 180.195 177.584 0.291 0.000 1.169 575 A CA 1.478 53.626 52.037 0.184 0.000 0.635 575 A CB -0.515 18.566 19.000 0.135 0.000 0.810 575 A HN 0.381 nan 8.150 nan 0.000 0.445 576 A N -1.526 121.410 122.820 0.192 0.000 2.067 576 A HA 0.248 4.565 4.320 -0.006 0.000 0.217 576 A C 0.699 178.409 177.584 0.210 0.000 1.156 576 A CA 0.160 52.288 52.037 0.152 0.000 0.683 576 A CB -0.289 18.759 19.000 0.079 0.000 0.808 576 A HN 0.447 nan 8.150 nan 0.000 0.455 577 F N 2.554 122.531 119.950 0.044 0.000 2.421 577 F HA 0.287 4.810 4.527 -0.006 0.000 0.358 577 F C 0.892 176.726 175.800 0.056 0.000 1.115 577 F CA -1.822 56.194 58.000 0.027 0.000 1.160 577 F CB 0.574 39.579 39.000 0.007 0.000 1.123 577 F HN 0.340 nan 8.300 nan 0.000 0.508 578 D N 3.891 124.406 120.400 0.192 0.000 2.182 578 D HA -0.226 4.410 4.640 -0.006 0.000 0.201 578 D C 1.304 177.480 176.300 -0.207 0.000 0.986 578 D CA 1.369 55.364 54.000 -0.008 0.000 0.847 578 D CB -0.158 40.646 40.800 0.006 0.000 0.942 578 D HN 0.376 nan 8.370 nan 0.000 0.467 579 K N 0.110 120.123 120.400 -0.645 0.000 2.211 579 K HA 0.018 4.335 4.320 -0.006 0.000 0.203 579 K C 1.977 178.268 176.600 -0.515 0.000 1.050 579 K CA 1.213 57.092 56.287 -0.681 0.000 0.945 579 K CB -0.088 31.808 32.500 -1.006 0.000 0.732 579 K HN 0.446 nan 8.250 nan 0.000 0.451 580 S N -0.826 114.566 115.700 -0.514 0.000 2.523 580 S HA 0.015 4.482 4.470 -0.006 0.000 0.217 580 S C 1.660 176.228 174.600 -0.053 0.000 0.996 580 S CA -0.362 57.713 58.200 -0.207 0.000 0.921 580 S CB -0.217 62.921 63.200 -0.103 0.000 0.829 580 S HN 0.278 nan 8.310 nan 0.000 0.495 581 H N 2.546 121.567 119.070 -0.083 0.000 2.289 581 H HA -0.154 4.399 4.556 -0.006 0.000 0.296 581 H C 0.982 176.317 175.328 0.011 0.000 1.091 581 H CA 2.427 58.471 56.048 -0.007 0.000 1.274 581 H CB -0.379 29.380 29.762 -0.005 0.000 1.364 581 H HN 0.329 nan 8.280 nan 0.000 0.490 582 D N 0.244 120.655 120.400 0.019 0.000 2.117 582 D HA -0.141 4.496 4.640 -0.006 0.000 0.198 582 D C 2.388 178.662 176.300 -0.044 0.000 0.982 582 D CA 0.918 54.914 54.000 -0.008 0.000 0.828 582 D CB -0.442 40.395 40.800 0.061 0.000 0.967 582 D HN 0.516 nan 8.370 nan 0.000 0.464 583 Q N 0.076 119.858 119.800 -0.030 0.000 2.170 583 Q HA -0.111 4.226 4.340 -0.006 0.000 0.203 583 Q C 1.962 177.978 176.000 0.027 0.000 0.976 583 Q CA 1.391 57.191 55.803 -0.005 0.000 0.858 583 Q CB 0.003 28.730 28.738 -0.018 0.000 0.907 583 Q HN 0.215 nan 8.270 nan 0.000 0.433 584 A N -0.285 122.538 122.820 0.005 0.000 1.877 584 A HA -0.137 4.180 4.320 -0.006 0.000 0.216 584 A C 2.178 179.862 177.584 0.168 0.000 1.186 584 A CA 1.521 53.628 52.037 0.117 0.000 0.620 584 A CB -0.739 18.314 19.000 0.089 0.000 0.822 584 A HN 0.293 nan 8.150 nan 0.000 0.443 585 V N 0.146 120.047 119.914 -0.022 0.000 2.343 585 V HA -0.267 3.849 4.120 -0.006 0.000 0.247 585 V C 2.648 178.803 176.094 0.101 0.000 1.051 585 V CA 2.205 64.508 62.300 0.005 0.000 1.036 585 V CB -0.848 30.903 31.823 -0.119 0.000 0.654 585 V HN 0.507 nan 8.190 nan 0.000 0.451 586 R N -0.288 120.252 120.500 0.067 0.000 2.081 586 R HA -0.144 4.193 4.340 -0.006 0.000 0.235 586 R C 2.410 178.785 176.300 0.125 0.000 1.131 586 R CA 1.929 58.073 56.100 0.075 0.000 0.960 586 R CB -0.772 29.558 30.300 0.049 0.000 0.856 586 R HN 0.502 nan 8.270 nan 0.000 0.436 587 T N 0.504 115.173 114.554 0.190 0.000 2.746 587 T HA -0.208 4.138 4.350 -0.006 0.000 0.267 587 T C 1.482 176.400 174.700 0.364 0.000 1.039 587 T CA 1.500 63.779 62.100 0.298 0.000 1.142 587 T CB -0.419 68.621 68.868 0.286 0.000 0.866 587 T HN 0.329 nan 8.240 nan 0.000 0.444 588 Y N 1.928 122.330 120.300 0.170 0.000 2.145 588 Y HA -0.172 4.375 4.550 -0.005 0.000 0.286 588 Y C 2.506 178.407 175.900 0.003 0.000 1.145 588 Y CA 1.388 59.453 58.100 -0.058 0.000 1.148 588 Y CB -0.523 37.735 38.460 -0.336 0.000 0.981 588 Y HN 0.231 nan 8.280 nan 0.000 0.507 589 Q N 0.035 119.772 119.800 -0.106 0.000 2.096 589 Q HA -0.221 4.116 4.340 -0.006 0.000 0.204 589 Q C 2.093 177.987 176.000 -0.176 0.000 0.982 589 Q CA 2.058 57.742 55.803 -0.198 0.000 0.850 589 Q CB -0.181 28.538 28.738 -0.031 0.000 0.901 589 Q HN 0.648 nan 8.270 nan 0.000 0.422 590 E N -0.647 119.513 120.200 -0.065 0.000 2.152 590 E HA -0.149 4.198 4.350 -0.006 0.000 0.192 590 E C 1.415 177.913 176.600 -0.171 0.000 0.983 590 E CA 0.804 57.148 56.400 -0.092 0.000 0.818 590 E CB 0.087 29.756 29.700 -0.052 0.000 0.758 590 E HN 0.467 nan 8.360 nan 0.000 0.467 591 H N -0.091 118.917 119.070 -0.104 0.000 2.562 591 H HA 0.095 4.647 4.556 -0.006 0.000 0.267 591 H C 1.775 177.014 175.328 -0.148 0.000 0.959 591 H CA 0.572 56.577 56.048 -0.072 0.000 1.204 591 H CB 0.351 30.130 29.762 0.029 0.000 1.430 591 H HN -0.057 nan 8.280 nan 0.000 0.545 592 K N 1.055 121.316 120.400 -0.232 0.000 2.044 592 K HA -0.206 4.111 4.320 -0.006 0.000 0.210 592 K C 2.187 178.697 176.600 -0.151 0.000 1.049 592 K CA 1.462 57.541 56.287 -0.347 0.000 0.927 592 K CB -0.183 31.946 32.500 -0.619 0.000 0.713 592 K HN 0.275 nan 8.250 nan 0.000 0.443 593 A N 0.448 123.194 122.820 -0.123 0.000 2.019 593 A HA -0.117 4.200 4.320 -0.006 0.000 0.219 593 A C 1.873 179.438 177.584 -0.033 0.000 1.164 593 A CA 1.945 53.939 52.037 -0.073 0.000 0.644 593 A CB -0.398 18.560 19.000 -0.070 0.000 0.805 593 A HN 0.543 nan 8.150 nan 0.000 0.449 594 S N -1.786 113.906 115.700 -0.013 0.000 2.568 594 S HA 0.481 4.948 4.470 -0.006 0.000 0.232 594 S C 0.461 175.104 174.600 0.071 0.000 0.975 594 S CA -0.449 57.770 58.200 0.032 0.000 0.949 594 S CB -0.309 62.913 63.200 0.035 0.000 0.829 594 S HN 0.418 nan 8.310 nan 0.000 0.479 595 M N 2.180 121.815 119.600 0.059 0.000 2.283 595 M HA 0.277 4.753 4.480 -0.006 0.000 0.314 595 M C 0.712 177.060 176.300 0.080 0.000 1.153 595 M CA -0.556 54.801 55.300 0.094 0.000 1.084 595 M CB 0.420 33.071 32.600 0.086 0.000 1.468 595 M HN 0.297 nan 8.290 nan 0.000 0.474 596 H N 3.616 122.699 119.070 0.021 0.000 2.972 596 H HA 0.010 4.562 4.556 -0.006 0.000 0.343 596 H C -1.821 173.483 175.328 -0.041 0.000 1.054 596 H CA -0.456 55.579 56.048 -0.022 0.000 1.412 596 H CB 0.843 30.595 29.762 -0.018 0.000 1.385 596 H HN 0.375 nan 8.280 nan 0.000 0.600 597 P HA -0.147 nan 4.420 nan 0.000 0.217 597 P C 1.614 178.909 177.300 -0.008 0.000 1.150 597 P CA 0.755 63.757 63.100 -0.164 0.000 0.832 597 P CB 0.372 31.926 31.700 -0.244 0.000 0.787 598 V N 0.264 120.256 119.914 0.130 0.000 2.407 598 V HA -0.155 3.962 4.120 -0.006 0.000 0.245 598 V C 2.620 178.759 176.094 0.075 0.000 1.041 598 V CA 2.420 64.785 62.300 0.109 0.000 1.040 598 V CB -1.902 29.975 31.823 0.090 0.000 0.671 598 V HN 0.152 nan 8.190 nan 0.000 0.455 599 T N 0.842 115.456 114.554 0.100 0.000 2.720 599 T HA -0.215 4.131 4.350 -0.006 0.000 0.268 599 T C 2.075 176.809 174.700 0.056 0.000 1.037 599 T CA 1.769 63.874 62.100 0.007 0.000 1.144 599 T CB -0.479 68.382 68.868 -0.012 0.000 0.864 599 T HN 0.558 nan 8.240 nan 0.000 0.444 600 A N 1.887 124.767 122.820 0.099 0.000 1.902 600 A HA -0.054 4.263 4.320 -0.006 0.000 0.217 600 A C 2.303 179.980 177.584 0.156 0.000 1.181 600 A CA 1.624 53.755 52.037 0.156 0.000 0.623 600 A CB -0.684 18.363 19.000 0.079 0.000 0.818 600 A HN 0.401 nan 8.150 nan 0.000 0.443 601 M N -0.272 119.378 119.600 0.083 0.000 2.086 601 M HA -0.090 4.387 4.480 -0.006 0.000 0.261 601 M C 1.966 178.276 176.300 0.018 0.000 1.067 601 M CA 1.779 57.115 55.300 0.061 0.000 1.116 601 M CB -0.727 31.904 32.600 0.053 0.000 1.348 601 M HN 0.432 nan 8.290 nan 0.000 0.407 602 L N -0.675 120.547 121.223 -0.001 0.000 2.072 602 L HA -0.152 4.185 4.340 -0.006 0.000 0.205 602 L C 2.422 179.233 176.870 -0.098 0.000 1.079 602 L CA 0.571 55.393 54.840 -0.029 0.000 0.752 602 L CB -0.689 41.360 42.059 -0.017 0.000 0.906 602 L HN 0.087 nan 8.230 nan 0.000 0.436 603 V N 0.289 120.114 119.914 -0.149 0.000 2.343 603 V HA -0.219 3.898 4.120 -0.006 0.000 0.247 603 V C 2.629 178.348 176.094 -0.626 0.000 1.051 603 V CA 2.026 64.105 62.300 -0.368 0.000 1.036 603 V CB -1.316 30.232 31.823 -0.458 0.000 0.654 603 V HN 0.573 nan 8.190 nan 0.000 0.451 604 G N -0.442 108.022 108.800 -0.561 0.000 2.418 604 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.217 604 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.217 604 G C 1.675 176.427 174.900 -0.247 0.000 1.158 604 G CA 0.825 45.624 45.100 -0.502 0.000 0.771 604 G HN 0.456 nan 8.290 nan 0.000 0.545 605 K N 0.206 120.524 120.400 -0.135 0.000 2.026 605 K HA -0.095 4.222 4.320 -0.006 0.000 0.208 605 K C 2.182 178.732 176.600 -0.082 0.000 1.048 605 K CA 1.386 57.632 56.287 -0.068 0.000 0.929 605 K CB -0.149 32.340 32.500 -0.018 0.000 0.713 605 K HN 0.141 nan 8.250 nan 0.000 0.439 606 D N 0.633 120.962 120.400 -0.118 0.000 2.117 606 D HA -0.132 4.505 4.640 -0.006 0.000 0.197 606 D C 1.539 177.780 176.300 -0.098 0.000 0.987 606 D CA 1.023 54.967 54.000 -0.093 0.000 0.829 606 D CB 0.022 40.764 40.800 -0.096 0.000 0.961 606 D HN 0.020 nan 8.370 nan 0.000 0.460 607 L N 0.199 121.311 121.223 -0.184 0.000 2.558 607 L HA 0.120 4.457 4.340 -0.006 0.000 0.225 607 L C 0.643 177.466 176.870 -0.079 0.000 1.128 607 L CA 0.407 55.154 54.840 -0.155 0.000 0.868 607 L CB -0.462 41.406 42.059 -0.319 0.000 1.006 607 L HN -0.008 nan 8.230 nan 0.000 0.454 608 K N -0.605 119.751 120.400 -0.073 0.000 3.125 608 K HA -0.147 4.170 4.320 -0.006 0.000 0.268 608 K C -0.130 176.463 176.600 -0.011 0.000 1.078 608 K CA 0.745 57.019 56.287 -0.023 0.000 0.775 608 K CB -1.993 30.514 32.500 0.011 0.000 1.253 608 K HN 0.304 nan 8.250 nan 0.000 0.486 609 V N 0.000 119.889 119.914 -0.041 0.000 2.409 609 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 609 V CA 0.000 62.311 62.300 0.019 0.000 1.235 609 V CB 0.000 31.850 31.823 0.045 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556