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 3acd_1_A DATA FIRST_RESID 4 DATA SEQUENCE MFTPGNGPVQ ISAEAIKKRV EELGGEIARD YQGKTPHLIC VLNGAFIFMA DATA SEQUENCE DLVRAIPLPL TMDFIAISXX XXXXXXXXXX ELLKDLRLPI HGRDVIVVED DATA SEQUENCE IVDTGLTLSY LLDYLEARKP ASVRVAALLS KPSRRQVEVP IHYLGFEIED DATA SEQUENCE AYVYGYGLDR AQFDRNLPFI TSIRPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.259 176.300 -0.068 0.000 1.140 4 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 4 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 5 F N 0.988 121.020 119.950 0.137 0.000 2.538 5 F HA 0.451 4.976 4.527 -0.004 0.000 0.382 5 F C 1.137 177.134 175.800 0.327 0.000 1.069 5 F CA 0.134 58.260 58.000 0.210 0.000 1.138 5 F CB 0.095 39.221 39.000 0.211 0.000 1.068 5 F HN -0.003 nan 8.300 nan 0.000 0.556 6 T N 5.317 120.165 114.554 0.489 0.000 2.824 6 T HA 0.568 4.916 4.350 -0.005 0.000 0.282 6 T C -2.600 172.339 174.700 0.398 0.000 0.993 6 T CA -2.240 60.069 62.100 0.348 0.000 0.967 6 T CB 0.983 69.968 68.868 0.195 0.000 0.960 6 T HN 0.176 nan 8.240 nan 0.000 0.441 7 P HA 0.382 nan 4.420 nan 0.000 0.272 7 P C 0.223 177.608 177.300 0.141 0.000 1.223 7 P CA -0.271 62.894 63.100 0.108 0.000 0.784 7 P CB 0.513 32.095 31.700 -0.196 0.000 0.923 8 G N 0.711 109.606 108.800 0.158 0.000 2.588 8 G HA2 0.116 4.073 3.960 -0.005 0.000 0.281 8 G HA3 0.116 4.073 3.960 -0.005 0.000 0.281 8 G C 0.266 175.223 174.900 0.094 0.000 1.236 8 G CA -0.738 44.485 45.100 0.205 0.000 0.969 8 G HN 0.730 nan 8.290 nan 0.000 0.504 9 N N -0.664 118.093 118.700 0.095 0.000 2.279 9 N HA 0.206 4.943 4.740 -0.005 0.000 0.226 9 N C 0.857 176.394 175.510 0.044 0.000 1.126 9 N CA -0.312 52.767 53.050 0.049 0.000 0.846 9 N CB 0.551 39.064 38.487 0.044 0.000 1.050 9 N HN 0.508 nan 8.380 nan 0.000 0.502 10 G N 1.678 110.513 108.800 0.058 0.000 2.616 10 G HA2 0.162 4.120 3.960 -0.005 0.000 0.268 10 G HA3 0.162 4.120 3.960 -0.005 0.000 0.268 10 G C -1.151 173.753 174.900 0.007 0.000 1.213 10 G CA -1.068 44.062 45.100 0.049 0.000 0.926 10 G HN 0.041 nan 8.290 nan 0.000 0.523 11 P HA 0.003 nan 4.420 nan 0.000 0.225 11 P C 0.322 177.595 177.300 -0.044 0.000 1.156 11 P CA 0.423 63.513 63.100 -0.017 0.000 0.787 11 P CB 0.315 32.012 31.700 -0.005 0.000 0.802 12 V N 2.471 122.353 119.914 -0.054 0.000 2.394 12 V HA 0.282 4.399 4.120 -0.005 0.000 0.282 12 V C 0.026 176.041 176.094 -0.132 0.000 1.031 12 V CA -0.097 62.146 62.300 -0.096 0.000 0.881 12 V CB 1.238 33.003 31.823 -0.097 0.000 0.982 12 V HN 0.051 nan 8.190 nan 0.000 0.451 13 Q N 5.582 125.284 119.800 -0.164 0.000 2.263 13 Q HA 0.590 4.927 4.340 -0.005 0.000 0.266 13 Q C -1.262 174.592 176.000 -0.243 0.000 1.002 13 Q CA -0.221 55.466 55.803 -0.194 0.000 0.790 13 Q CB 3.012 31.640 28.738 -0.182 0.000 1.272 13 Q HN 0.711 nan 8.270 nan 0.000 0.435 14 I N 1.512 121.921 120.570 -0.268 0.000 2.468 14 I HA 0.246 4.413 4.170 -0.005 0.000 0.285 14 I C 0.563 176.539 176.117 -0.234 0.000 1.039 14 I CA -0.814 60.273 61.300 -0.354 0.000 1.074 14 I CB 1.995 39.631 38.000 -0.608 0.000 1.228 14 I HN 0.524 nan 8.210 nan 0.000 0.436 15 S N 4.268 119.850 115.700 -0.197 0.000 2.584 15 S HA 0.338 4.805 4.470 -0.005 0.000 0.270 15 S C 1.340 175.908 174.600 -0.053 0.000 1.346 15 S CA 0.045 58.182 58.200 -0.105 0.000 1.018 15 S CB 1.658 64.798 63.200 -0.100 0.000 0.899 15 S HN 0.748 nan 8.310 nan 0.000 0.542 16 A N 1.259 124.101 122.820 0.037 0.000 1.933 16 A HA -0.094 4.224 4.320 -0.005 0.000 0.218 16 A C 2.107 179.696 177.584 0.009 0.000 1.175 16 A CA 1.632 53.687 52.037 0.029 0.000 0.628 16 A CB -0.987 18.064 19.000 0.085 0.000 0.814 16 A HN 0.962 nan 8.150 nan 0.000 0.444 17 E N -0.249 119.958 120.200 0.011 0.000 2.072 17 E HA -0.081 4.266 4.350 -0.005 0.000 0.191 17 E C 2.335 178.948 176.600 0.021 0.000 0.985 17 E CA 0.913 57.323 56.400 0.017 0.000 0.801 17 E CB -0.294 29.413 29.700 0.012 0.000 0.750 17 E HN 0.618 nan 8.360 nan 0.000 0.452 18 A N 1.255 124.077 122.820 0.003 0.000 1.933 18 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 18 A C 2.180 179.855 177.584 0.151 0.000 1.175 18 A CA 1.022 53.090 52.037 0.052 0.000 0.628 18 A CB -0.551 18.430 19.000 -0.031 0.000 0.814 18 A HN 0.127 nan 8.150 nan 0.000 0.444 19 I N -0.591 120.000 120.570 0.035 0.000 2.252 19 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 19 I C 2.534 178.680 176.117 0.048 0.000 1.102 19 I CA 1.782 63.099 61.300 0.029 0.000 1.385 19 I CB -0.286 37.510 38.000 -0.339 0.000 1.064 19 I HN 0.386 nan 8.210 nan 0.000 0.414 20 K N 1.229 121.652 120.400 0.039 0.000 2.032 20 K HA -0.223 4.094 4.320 -0.005 0.000 0.209 20 K C 2.238 178.876 176.600 0.063 0.000 1.048 20 K CA 1.433 57.760 56.287 0.066 0.000 0.927 20 K CB 0.077 32.612 32.500 0.059 0.000 0.712 20 K HN 0.044 nan 8.250 nan 0.000 0.441 21 K N 0.652 121.088 120.400 0.059 0.000 2.057 21 K HA -0.159 4.158 4.320 -0.005 0.000 0.207 21 K C 2.257 178.877 176.600 0.032 0.000 1.049 21 K CA 1.226 57.541 56.287 0.046 0.000 0.931 21 K CB -0.296 32.232 32.500 0.048 0.000 0.714 21 K HN 0.078 nan 8.250 nan 0.000 0.440 22 R N 1.139 121.661 120.500 0.036 0.000 2.075 22 R HA -0.053 4.285 4.340 -0.005 0.000 0.232 22 R C 2.125 178.412 176.300 -0.023 0.000 1.126 22 R CA 1.174 57.232 56.100 -0.070 0.000 0.963 22 R CB -0.806 29.319 30.300 -0.291 0.000 0.858 22 R HN -0.045 nan 8.270 nan 0.000 0.435 23 V N 1.155 121.104 119.914 0.059 0.000 2.407 23 V HA -0.217 3.900 4.120 -0.005 0.000 0.248 23 V C 1.996 178.125 176.094 0.058 0.000 1.055 23 V CA 2.218 64.598 62.300 0.132 0.000 1.049 23 V CB -0.494 31.459 31.823 0.216 0.000 0.662 23 V HN 0.429 nan 8.190 nan 0.000 0.455 24 E N -0.127 120.096 120.200 0.038 0.000 2.110 24 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 24 E C 2.211 178.812 176.600 0.001 0.000 0.988 24 E CA 1.353 57.762 56.400 0.014 0.000 0.804 24 E CB -0.131 29.579 29.700 0.018 0.000 0.745 24 E HN 0.708 nan 8.360 nan 0.000 0.458 25 E N 0.844 121.046 120.200 0.003 0.000 2.047 25 E HA -0.155 4.192 4.350 -0.005 0.000 0.191 25 E C 2.263 178.866 176.600 0.004 0.000 0.987 25 E CA 0.738 57.137 56.400 -0.001 0.000 0.799 25 E CB -0.093 29.600 29.700 -0.012 0.000 0.752 25 E HN 0.241 nan 8.360 nan 0.000 0.449 26 L N 0.553 121.782 121.223 0.009 0.000 2.046 26 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 26 L C 2.627 179.443 176.870 -0.089 0.000 1.077 26 L CA 1.246 56.094 54.840 0.014 0.000 0.747 26 L CB -0.778 41.328 42.059 0.078 0.000 0.896 26 L HN 0.254 nan 8.230 nan 0.000 0.432 27 G N -0.302 108.448 108.800 -0.083 0.000 2.418 27 G HA2 -0.198 3.760 3.960 -0.005 0.000 0.217 27 G HA3 -0.198 3.760 3.960 -0.005 0.000 0.217 27 G C 1.575 176.415 174.900 -0.101 0.000 1.158 27 G CA 0.755 45.779 45.100 -0.127 0.000 0.771 27 G HN 0.491 nan 8.290 nan 0.000 0.545 28 G N 0.619 109.388 108.800 -0.051 0.000 2.418 28 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.217 28 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.217 28 G C 1.616 176.508 174.900 -0.013 0.000 1.158 28 G CA 1.055 46.139 45.100 -0.026 0.000 0.771 28 G HN 0.530 nan 8.290 nan 0.000 0.545 29 E N 0.123 120.321 120.200 -0.002 0.000 2.077 29 E HA -0.078 4.269 4.350 -0.005 0.000 0.193 29 E C 2.514 179.132 176.600 0.029 0.000 0.989 29 E CA 0.680 57.116 56.400 0.061 0.000 0.800 29 E CB -0.166 29.635 29.700 0.168 0.000 0.746 29 E HN 0.474 nan 8.360 nan 0.000 0.452 30 I N 1.335 121.797 120.570 -0.179 0.000 2.179 30 I HA -0.276 3.892 4.170 -0.005 0.000 0.242 30 I C 2.619 178.744 176.117 0.013 0.000 1.088 30 I CA 0.980 62.138 61.300 -0.235 0.000 1.357 30 I CB -0.355 37.327 38.000 -0.531 0.000 1.051 30 I HN 0.076 nan 8.210 nan 0.000 0.409 31 A N 0.744 123.541 122.820 -0.039 0.000 1.908 31 A HA -0.263 4.054 4.320 -0.005 0.000 0.218 31 A C 2.457 180.074 177.584 0.054 0.000 1.181 31 A CA 1.926 53.966 52.037 0.004 0.000 0.627 31 A CB -0.660 18.327 19.000 -0.023 0.000 0.818 31 A HN 0.389 nan 8.150 nan 0.000 0.445 32 R N -0.485 120.046 120.500 0.051 0.000 2.066 32 R HA -0.145 4.192 4.340 -0.005 0.000 0.232 32 R C 1.348 177.685 176.300 0.062 0.000 1.131 32 R CA 1.767 57.897 56.100 0.050 0.000 0.955 32 R CB -0.373 29.954 30.300 0.045 0.000 0.851 32 R HN 0.396 nan 8.270 nan 0.000 0.432 33 D N -0.361 120.103 120.400 0.106 0.000 2.178 33 D HA -0.160 4.477 4.640 -0.005 0.000 0.201 33 D C 0.681 176.925 176.300 -0.095 0.000 0.980 33 D CA 1.288 55.317 54.000 0.048 0.000 0.842 33 D CB -0.054 40.846 40.800 0.166 0.000 0.948 33 D HN 0.390 nan 8.370 nan 0.000 0.472 34 Y N 1.072 121.368 120.300 -0.007 0.000 2.625 34 Y HA 0.120 4.669 4.550 -0.001 0.000 0.285 34 Y C 0.508 176.395 175.900 -0.020 0.000 1.168 34 Y CA -0.669 57.419 58.100 -0.018 0.000 1.250 34 Y CB -0.246 38.190 38.460 -0.040 0.000 1.130 34 Y HN -0.052 nan 8.280 nan 0.000 0.526 35 Q N -0.104 119.739 119.800 0.072 0.000 2.315 35 Q HA 0.226 4.564 4.340 -0.005 0.000 0.289 35 Q C 1.171 177.187 176.000 0.027 0.000 1.044 35 Q CA 0.786 56.614 55.803 0.042 0.000 0.920 35 Q CB 0.660 29.409 28.738 0.019 0.000 1.214 35 Q HN 0.552 nan 8.270 nan 0.000 0.392 36 G N 1.715 110.532 108.800 0.028 0.000 2.184 36 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.264 36 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.264 36 G C -0.227 174.690 174.900 0.028 0.000 0.975 36 G CA 0.457 45.568 45.100 0.018 0.000 0.642 36 G HN 0.560 nan 8.290 nan 0.000 0.536 37 K N 0.112 120.547 120.400 0.058 0.000 2.306 37 K HA 0.774 5.091 4.320 -0.005 0.000 0.236 37 K C 0.112 176.761 176.600 0.081 0.000 1.013 37 K CA 0.086 56.422 56.287 0.082 0.000 0.857 37 K CB 1.398 33.987 32.500 0.148 0.000 1.214 37 K HN 0.538 nan 8.250 nan 0.000 0.449 38 T N -1.008 113.589 114.554 0.072 0.000 3.141 38 T HA 0.329 4.676 4.350 -0.005 0.000 0.377 38 T C -2.306 172.417 174.700 0.040 0.000 1.258 38 T CA -1.731 60.392 62.100 0.038 0.000 1.263 38 T CB 0.753 69.634 68.868 0.022 0.000 1.066 38 T HN 0.213 nan 8.240 nan 0.000 0.546 39 P HA 0.206 nan 4.420 nan 0.000 0.272 39 P C -0.884 176.409 177.300 -0.011 0.000 1.240 39 P CA -0.240 62.828 63.100 -0.054 0.000 0.791 39 P CB 0.585 32.075 31.700 -0.351 0.000 0.978 40 H N 1.127 120.128 119.070 -0.116 0.000 2.762 40 H HA 0.483 5.035 4.556 -0.006 0.000 0.310 40 H C -1.113 174.132 175.328 -0.139 0.000 1.004 40 H CA -0.610 55.374 56.048 -0.106 0.000 1.267 40 H CB -0.161 29.562 29.762 -0.065 0.000 1.437 40 H HN 0.054 nan 8.280 nan 0.000 0.498 41 L N 6.530 127.480 121.223 -0.456 0.000 2.276 41 L HA 0.334 4.671 4.340 -0.005 0.000 0.286 41 L C -0.166 176.359 176.870 -0.574 0.000 1.061 41 L CA 0.033 54.609 54.840 -0.439 0.000 0.807 41 L CB 0.935 42.776 42.059 -0.363 0.000 1.177 41 L HN 0.659 nan 8.230 nan 0.000 0.429 42 I N 2.927 123.246 120.570 -0.418 0.000 2.328 42 I HA 0.203 4.370 4.170 -0.005 0.000 0.287 42 I C -0.211 175.742 176.117 -0.273 0.000 1.012 42 I CA -0.439 60.643 61.300 -0.364 0.000 1.195 42 I CB 1.353 39.242 38.000 -0.185 0.000 1.350 42 I HN 0.588 nan 8.210 nan 0.000 0.464 43 C N 7.889 126.948 119.300 -0.402 0.000 2.482 43 C HA 0.378 4.835 4.460 -0.005 0.000 0.378 43 C C 0.556 175.540 174.990 -0.011 0.000 1.284 43 C CA -0.319 58.568 59.018 -0.220 0.000 1.826 43 C CB -0.047 27.496 27.740 -0.329 0.000 2.473 43 C HN 0.553 nan 8.230 nan 0.000 0.562 44 V N 9.274 129.229 119.914 0.069 0.000 2.372 44 V HA 0.190 4.307 4.120 -0.005 0.000 0.261 44 V C 0.576 176.766 176.094 0.159 0.000 1.055 44 V CA 0.123 62.490 62.300 0.111 0.000 0.930 44 V CB 0.133 32.021 31.823 0.107 0.000 1.031 44 V HN 0.765 nan 8.190 nan 0.000 0.479 45 L N 4.219 125.546 121.223 0.174 0.000 2.453 45 L HA 0.309 4.646 4.340 -0.005 0.000 0.261 45 L C 1.318 178.259 176.870 0.118 0.000 1.179 45 L CA 0.135 55.076 54.840 0.168 0.000 0.813 45 L CB 0.436 42.576 42.059 0.135 0.000 1.110 45 L HN 0.598 nan 8.230 nan 0.000 0.466 46 N N 0.867 119.631 118.700 0.107 0.000 2.409 46 N HA -0.030 4.707 4.740 -0.005 0.000 0.174 46 N C 1.757 177.419 175.510 0.253 0.000 1.037 46 N CA 0.576 53.699 53.050 0.121 0.000 0.898 46 N CB 0.129 38.642 38.487 0.043 0.000 1.010 46 N HN 0.901 nan 8.380 nan 0.000 0.445 47 G N 1.102 110.023 108.800 0.202 0.000 2.475 47 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.220 47 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.220 47 G C 1.297 176.319 174.900 0.204 0.000 1.125 47 G CA 0.959 46.179 45.100 0.200 0.000 0.755 47 G HN 0.357 nan 8.290 nan 0.000 0.565 48 A N 0.436 123.398 122.820 0.236 0.000 2.275 48 A HA 0.407 4.724 4.320 -0.005 0.000 0.212 48 A C 1.790 179.511 177.584 0.227 0.000 1.201 48 A CA 0.613 52.798 52.037 0.248 0.000 0.843 48 A CB -0.477 18.682 19.000 0.265 0.000 0.873 48 A HN 0.607 nan 8.150 nan 0.000 0.492 49 F N -0.511 119.498 119.950 0.099 0.000 2.216 49 F HA -0.096 4.428 4.527 -0.005 0.000 0.300 49 F C 1.517 177.320 175.800 0.005 0.000 1.085 49 F CA 1.367 59.421 58.000 0.090 0.000 1.326 49 F CB -0.345 38.699 39.000 0.073 0.000 1.027 49 F HN 0.169 nan 8.300 nan 0.000 0.497 50 I N -0.662 119.356 120.570 -0.920 0.000 2.333 50 I HA -0.149 4.018 4.170 -0.005 0.000 0.246 50 I C 2.380 178.224 176.117 -0.455 0.000 1.106 50 I CA 0.872 61.623 61.300 -0.915 0.000 1.411 50 I CB -0.630 36.594 38.000 -1.294 0.000 1.082 50 I HN 0.228 nan 8.210 nan 0.000 0.420 51 F N 1.957 121.669 119.950 -0.397 0.000 2.126 51 F HA -0.296 4.227 4.527 -0.007 0.000 0.299 51 F C 2.417 178.208 175.800 -0.015 0.000 1.096 51 F CA 1.874 59.881 58.000 0.011 0.000 1.255 51 F CB -0.475 38.610 39.000 0.141 0.000 0.997 51 F HN -0.001 nan 8.300 nan 0.000 0.479 52 M N 0.937 120.448 119.600 -0.147 0.000 2.080 52 M HA -0.074 4.403 4.480 -0.005 0.000 0.260 52 M C 2.306 178.511 176.300 -0.159 0.000 1.068 52 M CA 2.342 57.499 55.300 -0.238 0.000 1.109 52 M CB -1.023 31.538 32.600 -0.064 0.000 1.342 52 M HN 0.165 nan 8.290 nan 0.000 0.405 53 A N -0.182 122.593 122.820 -0.074 0.000 1.908 53 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 53 A C 1.865 179.414 177.584 -0.059 0.000 1.181 53 A CA 2.304 54.316 52.037 -0.042 0.000 0.627 53 A CB -1.162 17.815 19.000 -0.039 0.000 0.818 53 A HN 0.621 nan 8.150 nan 0.000 0.445 54 D N -0.771 119.597 120.400 -0.053 0.000 2.137 54 D HA -0.056 4.581 4.640 -0.005 0.000 0.202 54 D C 1.846 178.121 176.300 -0.042 0.000 0.970 54 D CA 0.965 54.967 54.000 0.005 0.000 0.837 54 D CB -0.421 40.460 40.800 0.135 0.000 0.981 54 D HN 0.329 nan 8.370 nan 0.000 0.475 55 L N 1.195 122.330 121.223 -0.146 0.000 2.017 55 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 55 L C 2.372 179.121 176.870 -0.201 0.000 1.073 55 L CA 1.404 56.099 54.840 -0.241 0.000 0.745 55 L CB -0.685 41.031 42.059 -0.572 0.000 0.894 55 L HN 0.061 nan 8.230 nan 0.000 0.432 56 V N -2.380 117.417 119.914 -0.195 0.000 2.490 56 V HA -0.222 3.896 4.120 -0.005 0.000 0.250 56 V C 2.441 178.474 176.094 -0.102 0.000 1.061 56 V CA 1.784 63.990 62.300 -0.157 0.000 1.064 56 V CB -1.120 30.622 31.823 -0.135 0.000 0.670 56 V HN 0.472 nan 8.190 nan 0.000 0.461 57 R N 0.827 121.283 120.500 -0.074 0.000 2.339 57 R HA 0.283 4.620 4.340 -0.005 0.000 0.199 57 R C 1.719 177.993 176.300 -0.043 0.000 1.018 57 R CA 0.849 56.922 56.100 -0.045 0.000 1.036 57 R CB -0.215 30.070 30.300 -0.024 0.000 0.899 57 R HN 0.649 nan 8.270 nan 0.000 0.473 58 A N 0.346 123.130 122.820 -0.061 0.000 2.503 58 A HA 0.281 4.598 4.320 -0.005 0.000 0.263 58 A C 0.368 177.908 177.584 -0.074 0.000 1.258 58 A CA -0.261 51.744 52.037 -0.053 0.000 0.936 58 A CB 0.476 19.450 19.000 -0.044 0.000 1.070 58 A HN 0.079 nan 8.150 nan 0.000 0.522 59 I N 2.044 122.559 120.570 -0.090 0.000 2.502 59 I HA 0.236 4.403 4.170 -0.005 0.000 0.276 59 I C -2.367 173.706 176.117 -0.074 0.000 1.057 59 I CA -1.845 59.394 61.300 -0.103 0.000 1.163 59 I CB 1.920 39.825 38.000 -0.159 0.000 1.288 59 I HN 0.047 nan 8.210 nan 0.000 0.479 60 P HA 0.307 nan 4.420 nan 0.000 0.237 60 P C -0.748 176.535 177.300 -0.028 0.000 1.788 60 P CA 0.254 63.334 63.100 -0.033 0.000 1.061 60 P CB 0.294 31.980 31.700 -0.022 0.000 1.967 61 L N 2.896 124.097 121.223 -0.037 0.000 2.469 61 L HA 0.530 4.868 4.340 -0.005 0.000 0.256 61 L C -2.394 174.459 176.870 -0.029 0.000 1.006 61 L CA -2.458 52.367 54.840 -0.026 0.000 0.832 61 L CB 3.145 45.187 42.059 -0.029 0.000 1.421 61 L HN 0.001 nan 8.230 nan 0.000 0.410 62 P HA 0.404 nan 4.420 nan 0.000 0.281 62 P C -1.555 175.733 177.300 -0.019 0.000 1.252 62 P CA -0.246 62.846 63.100 -0.013 0.000 0.778 62 P CB 1.117 32.816 31.700 -0.003 0.000 0.895 63 L N 0.256 121.465 121.223 -0.024 0.000 2.671 63 L HA 0.826 5.163 4.340 -0.005 0.000 0.259 63 L C -0.291 176.577 176.870 -0.003 0.000 1.021 63 L CA -0.760 54.063 54.840 -0.028 0.000 0.871 63 L CB 1.345 43.354 42.059 -0.083 0.000 1.472 63 L HN 0.435 nan 8.230 nan 0.000 0.410 64 T N -1.620 112.959 114.554 0.041 0.000 2.940 64 T HA 0.914 5.262 4.350 -0.005 0.000 0.288 64 T C -0.302 174.418 174.700 0.034 0.000 1.045 64 T CA -0.829 61.332 62.100 0.102 0.000 1.018 64 T CB 1.653 70.641 68.868 0.201 0.000 1.151 64 T HN 0.741 nan 8.240 nan 0.000 0.529 65 M N 0.771 120.371 119.600 -0.000 0.000 2.618 65 M HA 0.655 5.132 4.480 -0.005 0.000 0.281 65 M C -1.564 174.635 176.300 -0.169 0.000 1.267 65 M CA -0.833 54.313 55.300 -0.256 0.000 0.845 65 M CB 2.627 35.085 32.600 -0.237 0.000 1.732 65 M HN 0.714 nan 8.290 nan 0.000 0.461 66 D N 0.034 120.178 120.400 -0.425 0.000 2.599 66 D HA 0.645 5.282 4.640 -0.005 0.000 0.252 66 D C -2.037 173.975 176.300 -0.479 0.000 1.232 66 D CA -0.201 53.695 54.000 -0.173 0.000 0.819 66 D CB 2.119 42.947 40.800 0.046 0.000 1.401 66 D HN 0.395 nan 8.370 nan 0.000 0.429 67 F N 0.874 120.829 119.950 0.009 0.000 2.556 67 F HA 0.584 5.109 4.527 -0.003 0.000 0.314 67 F C 0.036 175.853 175.800 0.029 0.000 1.106 67 F CA -0.864 57.142 58.000 0.011 0.000 0.911 67 F CB 1.709 40.711 39.000 0.004 0.000 1.190 67 F HN 0.190 nan 8.300 nan 0.000 0.448 68 I N 0.224 120.900 120.570 0.178 0.000 2.865 68 I HA 0.976 5.143 4.170 -0.005 0.000 0.302 68 I C -1.415 174.768 176.117 0.110 0.000 1.140 68 I CA -1.148 60.227 61.300 0.125 0.000 1.021 68 I CB 2.223 40.281 38.000 0.096 0.000 1.233 68 I HN 0.602 nan 8.210 nan 0.000 0.427 69 A N 4.897 127.763 122.820 0.076 0.000 2.318 69 A HA 0.871 5.189 4.320 -0.005 0.000 0.317 69 A C -1.111 176.500 177.584 0.044 0.000 1.159 69 A CA -0.497 51.576 52.037 0.060 0.000 0.799 69 A CB 1.282 20.306 19.000 0.040 0.000 1.194 69 A HN 0.730 nan 8.150 nan 0.000 0.479 70 I N 1.078 121.680 120.570 0.052 0.000 2.934 70 I HA 0.810 4.977 4.170 -0.005 0.000 0.306 70 I C -0.186 175.950 176.117 0.032 0.000 1.110 70 I CA 0.103 61.432 61.300 0.047 0.000 1.019 70 I CB 2.426 40.480 38.000 0.089 0.000 1.227 70 I HN 0.635 nan 8.210 nan 0.000 0.434 85 L N -0.620 120.588 121.223 -0.024 0.000 2.312 85 L HA 0.525 4.862 4.340 -0.005 0.000 0.281 85 L C 0.635 177.493 176.870 -0.019 0.000 1.070 85 L CA -0.687 54.139 54.840 -0.023 0.000 0.805 85 L CB 0.497 42.502 42.059 -0.090 0.000 1.174 85 L HN 0.529 nan 8.230 nan 0.000 0.434 86 L N 1.244 122.464 121.223 -0.005 0.000 2.585 86 L HA 0.317 4.655 4.340 -0.005 0.000 0.226 86 L C 0.300 177.175 176.870 0.008 0.000 1.113 86 L CA 0.329 55.168 54.840 -0.001 0.000 0.876 86 L CB -0.183 41.876 42.059 -0.001 0.000 1.072 86 L HN 0.683 nan 8.230 nan 0.000 0.468 87 K N 0.599 121.010 120.400 0.017 0.000 2.581 87 K HA 0.337 4.654 4.320 -0.005 0.000 0.249 87 K C -1.477 175.151 176.600 0.047 0.000 0.966 87 K CA -0.391 55.917 56.287 0.035 0.000 0.811 87 K CB 1.535 34.065 32.500 0.050 0.000 1.223 87 K HN -0.182 nan 8.250 nan 0.000 0.438 88 D N 2.057 122.492 120.400 0.058 0.000 2.387 88 D HA 0.304 4.942 4.640 -0.005 0.000 0.251 88 D C -0.307 176.065 176.300 0.121 0.000 1.141 88 D CA -0.314 53.739 54.000 0.088 0.000 0.987 88 D CB 0.561 41.416 40.800 0.093 0.000 1.116 88 D HN 0.256 nan 8.370 nan 0.000 0.491 89 L N 0.900 122.220 121.223 0.162 0.000 2.417 89 L HA 0.308 4.645 4.340 -0.005 0.000 0.268 89 L C 1.641 178.585 176.870 0.124 0.000 1.158 89 L CA 0.467 55.403 54.840 0.159 0.000 0.819 89 L CB 0.381 42.551 42.059 0.185 0.000 1.112 89 L HN 0.389 nan 8.230 nan 0.000 0.458 90 R N 1.018 121.590 120.500 0.120 0.000 2.257 90 R HA 0.306 4.643 4.340 -0.005 0.000 0.195 90 R C -0.566 175.775 176.300 0.068 0.000 0.921 90 R CA -0.240 55.914 56.100 0.090 0.000 1.069 90 R CB 0.230 30.587 30.300 0.094 0.000 1.115 90 R HN 0.273 nan 8.270 nan 0.000 0.571 91 L N 1.561 122.832 121.223 0.079 0.000 2.334 91 L HA 0.387 4.724 4.340 -0.005 0.000 0.275 91 L C -2.237 174.600 176.870 -0.055 0.000 1.036 91 L CA -2.153 52.688 54.840 0.002 0.000 0.807 91 L CB 0.667 42.717 42.059 -0.015 0.000 1.231 91 L HN -0.178 nan 8.230 nan 0.000 0.438 92 P HA 0.202 nan 4.420 nan 0.000 0.271 92 P C 0.476 177.686 177.300 -0.150 0.000 1.216 92 P CA -0.052 62.999 63.100 -0.080 0.000 0.776 92 P CB 0.500 32.167 31.700 -0.055 0.000 0.881 93 I N -1.958 118.573 120.570 -0.065 0.000 4.227 93 I HA 0.214 4.381 4.170 -0.005 0.000 0.334 93 I C 0.720 176.821 176.117 -0.026 0.000 1.341 93 I CA -0.125 61.139 61.300 -0.061 0.000 1.123 93 I CB -0.210 37.796 38.000 0.010 0.000 1.097 93 I HN 0.287 nan 8.210 nan 0.000 0.399 94 H N 3.200 122.225 119.070 -0.075 0.000 3.004 94 H HA 0.148 4.702 4.556 -0.003 0.000 0.316 94 H C 1.273 176.570 175.328 -0.051 0.000 1.014 94 H CA 1.721 57.733 56.048 -0.060 0.000 1.454 94 H CB 0.978 30.706 29.762 -0.057 0.000 1.472 94 H HN 0.570 nan 8.280 nan 0.000 0.571 95 G N 5.248 113.736 108.800 -0.520 0.000 2.189 95 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.267 95 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.267 95 G C 0.345 175.167 174.900 -0.130 0.000 0.975 95 G CA 0.180 45.096 45.100 -0.307 0.000 0.644 95 G HN 0.593 nan 8.290 nan 0.000 0.537 96 R N 0.678 121.119 120.500 -0.099 0.000 2.536 96 R HA 0.439 4.777 4.340 -0.005 0.000 0.279 96 R C -0.670 175.629 176.300 -0.001 0.000 1.001 96 R CA -0.833 55.242 56.100 -0.041 0.000 1.027 96 R CB 0.570 30.839 30.300 -0.052 0.000 1.096 96 R HN 0.175 nan 8.270 nan 0.000 0.502 97 D N 1.942 122.373 120.400 0.050 0.000 2.441 97 D HA 0.145 4.782 4.640 -0.005 0.000 0.221 97 D C -0.193 176.177 176.300 0.116 0.000 1.156 97 D CA -0.135 53.931 54.000 0.110 0.000 0.896 97 D CB 1.195 42.117 40.800 0.203 0.000 1.028 97 D HN 0.018 nan 8.370 nan 0.000 0.509 98 V N 3.446 123.411 119.914 0.084 0.000 2.607 98 V HA 0.365 4.482 4.120 -0.005 0.000 0.289 98 V C 0.683 176.787 176.094 0.018 0.000 1.053 98 V CA -0.518 61.818 62.300 0.060 0.000 0.996 98 V CB 1.593 33.457 31.823 0.068 0.000 0.995 98 V HN 0.328 nan 8.190 nan 0.000 0.476 99 I N 4.246 124.779 120.570 -0.062 0.000 2.439 99 I HA 0.339 4.506 4.170 -0.005 0.000 0.285 99 I C -0.504 175.569 176.117 -0.073 0.000 1.021 99 I CA -0.665 60.594 61.300 -0.069 0.000 1.091 99 I CB 1.975 39.857 38.000 -0.197 0.000 1.242 99 I HN 0.279 nan 8.210 nan 0.000 0.439 100 V N 7.130 127.046 119.914 0.004 0.000 2.530 100 V HA 0.227 4.344 4.120 -0.005 0.000 0.282 100 V C 0.157 176.272 176.094 0.036 0.000 1.048 100 V CA -0.434 61.873 62.300 0.013 0.000 0.997 100 V CB 1.638 33.500 31.823 0.065 0.000 0.987 100 V HN 0.394 nan 8.190 nan 0.000 0.477 101 V N 5.057 124.974 119.914 0.004 0.000 2.326 101 V HA 0.446 4.563 4.120 -0.005 0.000 0.281 101 V C 0.030 176.221 176.094 0.162 0.000 1.015 101 V CA -0.517 61.817 62.300 0.057 0.000 0.823 101 V CB 1.226 32.980 31.823 -0.115 0.000 1.009 101 V HN 0.831 nan 8.190 nan 0.000 0.436 102 E N 2.573 122.927 120.200 0.257 0.000 2.235 102 E HA 0.302 4.649 4.350 -0.005 0.000 0.265 102 E C 0.010 176.752 176.600 0.237 0.000 0.940 102 E CA -0.431 56.097 56.400 0.214 0.000 0.819 102 E CB 2.350 32.140 29.700 0.150 0.000 1.206 102 E HN 0.784 nan 8.360 nan 0.000 0.409 103 D N 1.023 121.514 120.400 0.152 0.000 2.146 103 D HA 0.028 4.665 4.640 -0.005 0.000 0.209 103 D C 0.932 177.228 176.300 -0.007 0.000 0.973 103 D CA 0.621 54.669 54.000 0.080 0.000 0.860 103 D CB 0.649 41.506 40.800 0.094 0.000 1.015 103 D HN 0.322 nan 8.370 nan 0.000 0.465 104 I N 0.155 120.736 120.570 0.019 0.000 2.722 104 I HA 0.281 4.448 4.170 -0.005 0.000 0.292 104 I C -1.796 174.334 176.117 0.022 0.000 1.267 104 I CA -1.006 60.292 61.300 -0.003 0.000 1.036 104 I CB 2.391 40.373 38.000 -0.029 0.000 1.281 104 I HN -0.249 nan 8.210 nan 0.000 0.423 105 V N 7.331 127.257 119.914 0.020 0.000 2.364 105 V HA 0.254 4.372 4.120 -0.005 0.000 0.272 105 V C 0.011 176.120 176.094 0.024 0.000 1.036 105 V CA -0.091 62.228 62.300 0.031 0.000 0.880 105 V CB 1.079 32.921 31.823 0.032 0.000 0.991 105 V HN 0.808 nan 8.190 nan 0.000 0.460 106 D N 3.583 124.002 120.400 0.032 0.000 2.685 106 D HA -0.022 4.615 4.640 -0.005 0.000 0.257 106 D C 2.086 178.407 176.300 0.034 0.000 1.472 106 D CA 1.369 55.389 54.000 0.033 0.000 1.125 106 D CB 0.218 41.044 40.800 0.044 0.000 0.969 106 D HN 0.532 nan 8.370 nan 0.000 0.281 107 T N -2.861 111.717 114.554 0.040 0.000 3.023 107 T HA 0.244 4.591 4.350 -0.005 0.000 0.266 107 T C 1.665 176.387 174.700 0.037 0.000 1.093 107 T CA 1.397 63.518 62.100 0.036 0.000 1.129 107 T CB -0.025 68.866 68.868 0.037 0.000 0.899 107 T HN 0.523 nan 8.240 nan 0.000 0.491 108 G N 0.962 109.789 108.800 0.044 0.000 2.195 108 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.246 108 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.246 108 G C 0.801 175.738 174.900 0.063 0.000 0.984 108 G CA 0.319 45.448 45.100 0.049 0.000 0.633 108 G HN 0.529 nan 8.290 nan 0.000 0.525 109 L N 0.355 121.614 121.223 0.060 0.000 2.012 109 L HA -0.105 4.233 4.340 -0.005 0.000 0.210 109 L C 3.093 180.023 176.870 0.100 0.000 1.073 109 L CA 2.337 57.219 54.840 0.070 0.000 0.748 109 L CB -1.076 41.011 42.059 0.047 0.000 0.891 109 L HN 0.342 nan 8.230 nan 0.000 0.431 110 T N 0.272 114.881 114.554 0.091 0.000 2.708 110 T HA -0.209 4.138 4.350 -0.005 0.000 0.266 110 T C 1.831 176.626 174.700 0.157 0.000 1.037 110 T CA 1.500 63.672 62.100 0.121 0.000 1.146 110 T CB -0.339 68.584 68.868 0.092 0.000 0.865 110 T HN 0.121 nan 8.240 nan 0.000 0.435 111 L N 1.170 122.464 121.223 0.119 0.000 2.083 111 L HA -0.007 4.330 4.340 -0.005 0.000 0.209 111 L C 2.593 179.532 176.870 0.115 0.000 1.083 111 L CA 1.751 56.658 54.840 0.112 0.000 0.752 111 L CB -1.083 41.030 42.059 0.091 0.000 0.899 111 L HN 0.196 nan 8.230 nan 0.000 0.433 112 S N -1.724 114.046 115.700 0.116 0.000 2.359 112 S HA -0.295 4.172 4.470 -0.005 0.000 0.224 112 S C 2.102 176.785 174.600 0.139 0.000 1.035 112 S CA 1.543 59.809 58.200 0.111 0.000 1.018 112 S CB -0.656 62.606 63.200 0.103 0.000 0.876 112 S HN 0.650 nan 8.310 nan 0.000 0.448 113 Y N 1.558 121.893 120.300 0.058 0.000 2.145 113 Y HA -0.062 4.485 4.550 -0.004 0.000 0.286 113 Y C 2.072 178.030 175.900 0.097 0.000 1.145 113 Y CA 1.749 59.888 58.100 0.064 0.000 1.148 113 Y CB -0.740 37.743 38.460 0.038 0.000 0.981 113 Y HN 0.337 nan 8.280 nan 0.000 0.507 114 L N 0.199 121.466 121.223 0.073 0.000 2.012 114 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 114 L C 2.178 179.070 176.870 0.036 0.000 1.073 114 L CA 1.795 56.654 54.840 0.031 0.000 0.748 114 L CB -0.952 41.174 42.059 0.112 0.000 0.891 114 L HN 0.369 nan 8.230 nan 0.000 0.431 115 L N -0.783 120.467 121.223 0.045 0.000 2.046 115 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 115 L C 2.270 179.144 176.870 0.007 0.000 1.077 115 L CA 1.381 56.245 54.840 0.040 0.000 0.747 115 L CB -0.868 41.225 42.059 0.055 0.000 0.896 115 L HN 0.321 nan 8.230 nan 0.000 0.432 116 D N -0.869 119.520 120.400 -0.018 0.000 2.117 116 D HA -0.227 4.410 4.640 -0.005 0.000 0.198 116 D C 1.909 178.173 176.300 -0.060 0.000 0.982 116 D CA 1.227 55.206 54.000 -0.035 0.000 0.828 116 D CB -0.161 40.622 40.800 -0.029 0.000 0.967 116 D HN 0.298 nan 8.370 nan 0.000 0.464 117 Y N 1.762 121.904 120.300 -0.263 0.000 2.145 117 Y HA -0.169 4.378 4.550 -0.005 0.000 0.286 117 Y C 2.248 178.081 175.900 -0.111 0.000 1.145 117 Y CA 1.338 59.290 58.100 -0.246 0.000 1.148 117 Y CB -0.488 37.752 38.460 -0.368 0.000 0.981 117 Y HN -0.109 nan 8.280 nan 0.000 0.507 118 L N -0.209 120.953 121.223 -0.103 0.000 2.046 118 L HA -0.181 4.157 4.340 -0.005 0.000 0.208 118 L C 2.436 179.229 176.870 -0.129 0.000 1.077 118 L CA 1.431 56.191 54.840 -0.134 0.000 0.747 118 L CB -0.636 41.423 42.059 0.001 0.000 0.896 118 L HN 0.179 nan 8.230 nan 0.000 0.432 119 E N 0.497 120.649 120.200 -0.080 0.000 2.204 119 E HA -0.186 4.162 4.350 -0.005 0.000 0.195 119 E C 2.265 178.820 176.600 -0.075 0.000 0.990 119 E CA 1.244 57.609 56.400 -0.059 0.000 0.821 119 E CB -0.165 29.517 29.700 -0.030 0.000 0.750 119 E HN 0.462 nan 8.360 nan 0.000 0.477 120 A N 1.177 123.929 122.820 -0.114 0.000 2.070 120 A HA -0.152 4.165 4.320 -0.005 0.000 0.220 120 A C 1.975 179.499 177.584 -0.100 0.000 1.159 120 A CA 0.980 52.953 52.037 -0.106 0.000 0.656 120 A CB -0.307 18.611 19.000 -0.137 0.000 0.800 120 A HN 0.081 nan 8.150 nan 0.000 0.453 121 R N -0.788 119.634 120.500 -0.129 0.000 2.317 121 R HA 0.108 4.445 4.340 -0.005 0.000 0.208 121 R C -0.470 175.860 176.300 0.052 0.000 0.914 121 R CA 0.175 56.240 56.100 -0.059 0.000 1.060 121 R CB -0.014 30.218 30.300 -0.113 0.000 1.015 121 R HN 0.461 nan 8.270 nan 0.000 0.498 122 K N 0.889 121.286 120.400 -0.004 0.000 3.619 122 K HA -0.111 4.206 4.320 -0.005 0.000 0.275 122 K C -2.562 173.931 176.600 -0.178 0.000 0.993 122 K CA 0.047 56.311 56.287 -0.039 0.000 0.787 122 K CB -1.020 31.513 32.500 0.055 0.000 1.431 122 K HN 0.258 nan 8.250 nan 0.000 0.451 123 P HA 0.028 nan 4.420 nan 0.000 0.276 123 P C 0.593 177.808 177.300 -0.142 0.000 1.252 123 P CA 0.070 63.087 63.100 -0.137 0.000 0.802 123 P CB 1.136 32.801 31.700 -0.058 0.000 1.035 124 A N 1.645 124.388 122.820 -0.129 0.000 1.972 124 A HA 0.011 4.328 4.320 -0.005 0.000 0.219 124 A C 1.008 178.557 177.584 -0.058 0.000 1.169 124 A CA 1.904 53.882 52.037 -0.098 0.000 0.635 124 A CB -0.853 18.104 19.000 -0.073 0.000 0.810 124 A HN 0.804 nan 8.150 nan 0.000 0.446 125 S N -3.573 112.108 115.700 -0.032 0.000 2.611 125 S HA 0.544 5.011 4.470 -0.005 0.000 0.270 125 S C -1.369 173.235 174.600 0.006 0.000 1.131 125 S CA -0.367 57.822 58.200 -0.018 0.000 0.826 125 S CB 1.237 64.425 63.200 -0.021 0.000 1.095 125 S HN 0.656 nan 8.310 nan 0.000 0.461 126 V N 1.388 121.299 119.914 -0.005 0.000 2.668 126 V HA 0.670 4.787 4.120 -0.005 0.000 0.304 126 V C -0.395 175.666 176.094 -0.055 0.000 1.071 126 V CA -0.557 61.747 62.300 0.006 0.000 0.894 126 V CB 1.841 33.676 31.823 0.021 0.000 1.008 126 V HN 0.958 nan 8.190 nan 0.000 0.425 127 R N 2.265 122.734 120.500 -0.051 0.000 2.888 127 R HA 0.889 5.226 4.340 -0.005 0.000 0.266 127 R C -1.627 174.734 176.300 0.102 0.000 1.020 127 R CA -0.849 55.107 56.100 -0.240 0.000 0.963 127 R CB 2.748 32.914 30.300 -0.224 0.000 1.197 127 R HN 0.478 nan 8.270 nan 0.000 0.481 128 V N 1.082 121.206 119.914 0.351 0.000 2.540 128 V HA 0.637 4.754 4.120 -0.005 0.000 0.302 128 V C -0.621 175.689 176.094 0.360 0.000 1.035 128 V CA -0.782 61.703 62.300 0.310 0.000 0.873 128 V CB 1.709 33.687 31.823 0.257 0.000 0.992 128 V HN 0.898 nan 8.190 nan 0.000 0.428 129 A N 3.678 126.685 122.820 0.312 0.000 2.318 129 A HA 0.969 5.286 4.320 -0.005 0.000 0.317 129 A C -0.249 177.581 177.584 0.410 0.000 1.159 129 A CA -0.273 51.995 52.037 0.386 0.000 0.799 129 A CB 1.380 20.540 19.000 0.266 0.000 1.194 129 A HN 1.445 nan 8.150 nan 0.000 0.479 130 A N 1.946 124.973 122.820 0.345 0.000 2.422 130 A HA 0.597 4.915 4.320 -0.005 0.000 0.302 130 A C 0.295 177.784 177.584 -0.158 0.000 1.041 130 A CA -0.434 51.703 52.037 0.167 0.000 0.708 130 A CB 0.901 19.953 19.000 0.087 0.000 1.257 130 A HN 1.524 nan 8.150 nan 0.000 0.414 131 L N 2.198 123.037 121.223 -0.641 0.000 2.056 131 L HA 0.239 4.576 4.340 -0.005 0.000 0.207 131 L C 0.168 176.896 176.870 -0.236 0.000 1.078 131 L CA 2.061 56.426 54.840 -0.791 0.000 0.749 131 L CB -0.353 41.174 42.059 -0.887 0.000 0.901 131 L HN 0.664 nan 8.230 nan 0.000 0.433 132 L N -2.046 119.096 121.223 -0.136 0.000 2.327 132 L HA 0.564 4.901 4.340 -0.005 0.000 0.258 132 L C -0.570 176.289 176.870 -0.020 0.000 1.024 132 L CA -0.615 54.206 54.840 -0.033 0.000 0.825 132 L CB 1.879 43.915 42.059 -0.038 0.000 1.386 132 L HN -0.188 nan 8.230 nan 0.000 0.417 133 S N 0.203 115.903 115.700 -0.001 0.000 2.566 133 S HA 0.440 4.907 4.470 -0.005 0.000 0.273 133 S C -1.411 173.191 174.600 0.003 0.000 1.157 133 S CA -0.744 57.457 58.200 0.001 0.000 0.938 133 S CB 1.322 64.521 63.200 -0.001 0.000 1.087 133 S HN 0.594 nan 8.310 nan 0.000 0.474 134 K N 4.933 125.336 120.400 0.004 0.000 2.533 134 K HA 0.296 4.613 4.320 -0.005 0.000 0.207 134 K C -1.900 174.706 176.600 0.010 0.000 1.052 134 K CA -2.067 54.224 56.287 0.007 0.000 1.030 134 K CB 1.236 33.742 32.500 0.009 0.000 1.522 134 K HN 0.438 nan 8.250 nan 0.000 0.543 135 P HA -0.244 nan 4.420 nan 0.000 0.218 135 P C 1.095 178.399 177.300 0.008 0.000 1.146 135 P CA 1.367 64.470 63.100 0.005 0.000 0.813 135 P CB 0.244 31.943 31.700 -0.001 0.000 0.778 136 S N -1.083 114.622 115.700 0.009 0.000 2.507 136 S HA -0.013 4.455 4.470 -0.005 0.000 0.235 136 S C 1.843 176.452 174.600 0.015 0.000 0.988 136 S CA 0.324 58.531 58.200 0.011 0.000 0.944 136 S CB -0.631 62.576 63.200 0.012 0.000 0.762 136 S HN 0.084 nan 8.310 nan 0.000 0.526 137 R N 0.392 120.902 120.500 0.018 0.000 2.334 137 R HA 0.300 4.637 4.340 -0.005 0.000 0.212 137 R C 0.184 176.498 176.300 0.022 0.000 0.897 137 R CA -0.191 55.923 56.100 0.023 0.000 1.056 137 R CB -0.192 30.126 30.300 0.030 0.000 1.046 137 R HN 0.240 nan 8.270 nan 0.000 0.513 138 R N 2.165 122.676 120.500 0.018 0.000 2.480 138 R HA -0.056 4.281 4.340 -0.005 0.000 0.303 138 R C 0.921 177.232 176.300 0.019 0.000 0.985 138 R CA 0.811 56.922 56.100 0.018 0.000 1.051 138 R CB 0.221 30.528 30.300 0.012 0.000 0.935 138 R HN 0.181 nan 8.270 nan 0.000 0.410 139 Q N 1.942 121.756 119.800 0.023 0.000 2.378 139 Q HA 0.181 4.518 4.340 -0.005 0.000 0.229 139 Q C -0.355 175.659 176.000 0.023 0.000 0.882 139 Q CA 0.191 56.007 55.803 0.022 0.000 0.936 139 Q CB 1.064 29.817 28.738 0.025 0.000 1.092 139 Q HN 0.354 nan 8.270 nan 0.000 0.535 140 V N 1.143 121.073 119.914 0.026 0.000 2.686 140 V HA 0.286 4.403 4.120 -0.005 0.000 0.306 140 V C -1.578 174.530 176.094 0.024 0.000 1.065 140 V CA -0.778 61.539 62.300 0.028 0.000 0.894 140 V CB 2.153 34.000 31.823 0.039 0.000 1.004 140 V HN 0.029 nan 8.190 nan 0.000 0.424 141 E N 4.673 124.884 120.200 0.018 0.000 2.265 141 E HA 0.446 4.794 4.350 -0.005 0.000 0.272 141 E C -0.575 176.032 176.600 0.012 0.000 1.067 141 E CA 0.207 56.612 56.400 0.009 0.000 0.900 141 E CB 0.916 30.617 29.700 0.002 0.000 1.017 141 E HN 0.849 nan 8.360 nan 0.000 0.431 142 V N 3.001 122.920 119.914 0.008 0.000 2.823 142 V HA 0.770 4.887 4.120 -0.005 0.000 0.312 142 V C -2.344 173.738 176.094 -0.019 0.000 1.072 142 V CA -2.121 60.187 62.300 0.013 0.000 0.937 142 V CB 1.626 33.470 31.823 0.035 0.000 1.013 142 V HN 0.648 nan 8.190 nan 0.000 0.430 143 P HA 0.603 nan 4.420 nan 0.000 0.282 143 P C -0.969 176.248 177.300 -0.138 0.000 1.249 143 P CA -0.308 62.704 63.100 -0.147 0.000 0.806 143 P CB 1.659 33.258 31.700 -0.169 0.000 0.984 144 I N 2.501 122.920 120.570 -0.252 0.000 2.540 144 I HA 0.144 4.311 4.170 -0.005 0.000 0.280 144 I C 0.675 176.633 176.117 -0.265 0.000 1.083 144 I CA -0.500 60.727 61.300 -0.122 0.000 1.080 144 I CB 1.329 39.302 38.000 -0.045 0.000 1.205 144 I HN 0.371 nan 8.210 nan 0.000 0.459 145 H N 4.187 123.159 119.070 -0.164 0.000 2.470 145 H HA 0.097 4.645 4.556 -0.012 0.000 0.289 145 H C -0.643 174.266 175.328 -0.698 0.000 1.033 145 H CA 1.231 57.003 56.048 -0.458 0.000 1.331 145 H CB -0.011 29.387 29.762 -0.608 0.000 1.414 145 H HN 0.416 nan 8.280 nan 0.000 0.545 146 Y N 0.515 120.912 120.300 0.163 0.000 2.526 146 Y HA 0.315 4.866 4.550 0.001 0.000 0.328 146 Y C -0.906 175.043 175.900 0.083 0.000 0.995 146 Y CA -1.057 57.109 58.100 0.110 0.000 1.304 146 Y CB 1.022 39.558 38.460 0.126 0.000 1.096 146 Y HN -0.032 nan 8.280 nan 0.000 0.499 147 L N 1.926 123.206 121.223 0.095 0.000 2.307 147 L HA 0.756 5.093 4.340 -0.005 0.000 0.284 147 L C 0.935 177.745 176.870 -0.100 0.000 1.023 147 L CA 0.211 55.056 54.840 0.008 0.000 0.810 147 L CB 1.593 43.632 42.059 -0.033 0.000 1.231 147 L HN 0.645 nan 8.230 nan 0.000 0.423 148 G N 4.102 112.789 108.800 -0.187 0.000 2.454 148 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.214 148 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.214 148 G C -0.171 174.226 174.900 -0.840 0.000 1.217 148 G CA 0.463 45.263 45.100 -0.500 0.000 0.799 148 G HN 0.445 nan 8.290 nan 0.000 0.538 149 F N -0.640 119.252 119.950 -0.097 0.000 2.581 149 F HA 0.439 4.965 4.527 -0.003 0.000 0.311 149 F C -0.377 175.381 175.800 -0.071 0.000 1.113 149 F CA -1.081 56.871 58.000 -0.081 0.000 0.935 149 F CB 2.340 41.279 39.000 -0.102 0.000 1.232 149 F HN 0.054 nan 8.300 nan 0.000 0.445 150 E N 4.654 124.926 120.200 0.120 0.000 2.174 150 E HA 0.649 4.996 4.350 -0.005 0.000 0.282 150 E C -1.060 175.574 176.600 0.056 0.000 0.992 150 E CA -0.478 55.956 56.400 0.056 0.000 0.803 150 E CB 1.127 30.842 29.700 0.025 0.000 1.090 150 E HN 0.671 nan 8.360 nan 0.000 0.396 151 I N 0.575 121.161 120.570 0.027 0.000 3.108 151 I HA 0.484 4.651 4.170 -0.005 0.000 0.312 151 I C -0.104 176.013 176.117 -0.001 0.000 1.095 151 I CA -1.190 60.112 61.300 0.004 0.000 1.000 151 I CB 1.758 39.745 38.000 -0.023 0.000 1.229 151 I HN 0.530 nan 8.210 nan 0.000 0.454 152 E N 1.140 121.336 120.200 -0.006 0.000 2.391 152 E HA 0.088 4.436 4.350 -0.005 0.000 0.255 152 E C -0.857 175.746 176.600 0.005 0.000 1.187 152 E CA -0.611 55.789 56.400 0.000 0.000 0.941 152 E CB 0.537 30.236 29.700 -0.002 0.000 1.010 152 E HN 0.626 nan 8.360 nan 0.000 0.458 153 D N 0.275 120.684 120.400 0.014 0.000 2.363 153 D HA 0.319 4.956 4.640 -0.005 0.000 0.263 153 D C -1.327 174.995 176.300 0.037 0.000 1.258 153 D CA 0.298 54.313 54.000 0.026 0.000 0.907 153 D CB 0.173 40.991 40.800 0.029 0.000 1.107 153 D HN 0.661 nan 8.370 nan 0.000 0.495 154 A N 3.857 126.704 122.820 0.045 0.000 2.605 154 A HA 0.370 4.687 4.320 -0.005 0.000 0.294 154 A C -1.816 175.827 177.584 0.097 0.000 1.062 154 A CA -0.854 51.228 52.037 0.074 0.000 0.682 154 A CB 0.577 19.604 19.000 0.044 0.000 1.278 154 A HN 0.442 nan 8.150 nan 0.000 0.410 155 Y N 2.233 122.574 120.300 0.068 0.000 2.452 155 Y HA 0.464 5.012 4.550 -0.004 0.000 0.348 155 Y C 0.418 176.406 175.900 0.147 0.000 0.985 155 Y CA 0.205 58.365 58.100 0.099 0.000 1.214 155 Y CB 0.768 39.291 38.460 0.105 0.000 1.136 155 Y HN 0.894 nan 8.280 nan 0.000 0.523 156 V N 5.184 124.884 119.914 -0.357 0.000 2.966 156 V HA 0.761 4.878 4.120 -0.005 0.000 0.317 156 V C -1.219 174.778 176.094 -0.161 0.000 1.070 156 V CA -0.890 61.292 62.300 -0.198 0.000 1.008 156 V CB 1.456 33.166 31.823 -0.188 0.000 1.070 156 V HN 0.770 nan 8.190 nan 0.000 0.457 157 Y N -0.764 119.476 120.300 -0.099 0.000 2.689 157 Y HA 0.933 5.480 4.550 -0.005 0.000 0.333 157 Y C -0.120 175.785 175.900 0.008 0.000 1.208 157 Y CA -0.582 57.502 58.100 -0.025 0.000 1.055 157 Y CB 0.943 39.465 38.460 0.103 0.000 1.304 157 Y HN 1.936 nan 8.280 nan 0.000 0.455 158 G N 0.141 109.034 108.800 0.154 0.000 2.612 158 G HA2 0.146 4.103 3.960 -0.005 0.000 0.686 158 G HA3 0.146 4.103 3.960 -0.005 0.000 0.686 158 G C -0.860 174.058 174.900 0.029 0.000 1.274 158 G CA -0.221 44.874 45.100 -0.008 0.000 0.849 158 G HN 2.271 nan 8.290 nan 0.000 0.595 159 Y N -0.291 119.880 120.300 -0.216 0.000 3.108 159 Y HA -0.054 4.493 4.550 -0.005 0.000 0.208 159 Y C 2.006 177.809 175.900 -0.161 0.000 1.245 159 Y CA 3.273 61.255 58.100 -0.198 0.000 1.171 159 Y CB -1.016 37.348 38.460 -0.159 0.000 1.331 159 Y HN 2.815 nan 8.280 nan 0.000 0.534 160 G N -1.074 107.612 108.800 -0.189 0.000 2.317 160 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.227 160 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.227 160 G C -0.199 174.750 174.900 0.082 0.000 1.042 160 G CA -0.147 44.878 45.100 -0.126 0.000 0.623 160 G HN 0.481 nan 8.290 nan 0.000 0.509 161 L N 3.225 124.497 121.223 0.082 0.000 2.349 161 L HA 0.516 4.854 4.340 -0.005 0.000 0.275 161 L C 0.585 177.557 176.870 0.170 0.000 1.115 161 L CA -0.377 54.529 54.840 0.110 0.000 0.820 161 L CB 1.062 43.155 42.059 0.057 0.000 1.135 161 L HN 0.485 nan 8.230 nan 0.000 0.445 162 D N 2.869 123.378 120.400 0.182 0.000 2.385 162 D HA 0.327 4.964 4.640 -0.005 0.000 0.254 162 D C -0.451 176.021 176.300 0.287 0.000 1.053 162 D CA -0.852 53.273 54.000 0.209 0.000 0.992 162 D CB 1.625 42.514 40.800 0.148 0.000 1.145 162 D HN 0.409 nan 8.370 nan 0.000 0.523 163 R N 0.192 120.813 120.500 0.201 0.000 2.487 163 R HA 0.458 4.795 4.340 -0.005 0.000 0.288 163 R C -0.669 175.696 176.300 0.108 0.000 1.394 163 R CA -0.177 55.995 56.100 0.120 0.000 1.155 163 R CB 0.169 30.326 30.300 -0.237 0.000 1.156 163 R HN 0.653 nan 8.270 nan 0.000 0.553 164 A N 3.357 126.235 122.820 0.097 0.000 2.739 164 A HA -0.227 4.091 4.320 -0.005 0.000 0.296 164 A C 0.728 178.395 177.584 0.138 0.000 1.488 164 A CA 1.253 53.353 52.037 0.106 0.000 0.746 164 A CB -1.099 17.967 19.000 0.109 0.000 1.047 164 A HN 0.947 nan 8.150 nan 0.000 0.477 165 Q N -4.951 114.887 119.800 0.063 0.000 2.301 165 Q HA -0.238 4.099 4.340 -0.005 0.000 0.163 165 Q C 0.193 176.099 176.000 -0.156 0.000 0.576 165 Q CA 2.377 58.137 55.803 -0.072 0.000 1.368 165 Q CB -2.040 26.582 28.738 -0.193 0.000 1.325 165 Q HN 1.013 nan 8.270 nan 0.000 0.946 166 F N 0.929 120.895 119.950 0.027 0.000 2.410 166 F HA 0.314 4.838 4.527 -0.005 0.000 0.324 166 F C 1.411 177.246 175.800 0.058 0.000 1.093 166 F CA 0.083 58.103 58.000 0.033 0.000 1.028 166 F CB 0.634 39.637 39.000 0.006 0.000 1.309 166 F HN -0.072 nan 8.300 nan 0.000 0.499 167 D N -0.782 119.813 120.400 0.325 0.000 3.079 167 D HA -0.209 4.428 4.640 -0.005 0.000 0.214 167 D C 1.379 177.805 176.300 0.210 0.000 1.145 167 D CA 0.708 54.872 54.000 0.274 0.000 0.958 167 D CB -0.788 40.205 40.800 0.321 0.000 1.117 167 D HN 0.592 nan 8.370 nan 0.000 0.416 168 R N 0.585 121.183 120.500 0.164 0.000 2.189 168 R HA -0.064 4.273 4.340 -0.005 0.000 0.223 168 R C 1.843 178.166 176.300 0.040 0.000 1.092 168 R CA 1.290 57.463 56.100 0.122 0.000 0.989 168 R CB -0.215 30.189 30.300 0.174 0.000 0.876 168 R HN 0.373 nan 8.270 nan 0.000 0.457 169 N N 0.684 119.420 118.700 0.060 0.000 2.461 169 N HA -0.063 4.675 4.740 -0.005 0.000 0.188 169 N C 0.033 175.384 175.510 -0.264 0.000 1.134 169 N CA 0.247 53.294 53.050 -0.006 0.000 0.878 169 N CB -0.016 38.559 38.487 0.147 0.000 0.972 169 N HN 0.005 nan 8.380 nan 0.000 0.456 170 L N 2.771 123.791 121.223 -0.338 0.000 2.455 170 L HA 0.144 4.482 4.340 -0.005 0.000 0.272 170 L C -1.055 175.311 176.870 -0.840 0.000 1.174 170 L CA -1.196 53.129 54.840 -0.858 0.000 0.869 170 L CB 0.374 41.972 42.059 -0.768 0.000 1.130 170 L HN 0.023 nan 8.230 nan 0.000 0.474 171 P HA -0.068 nan 4.420 nan 0.000 0.237 171 P C -0.365 176.827 177.300 -0.180 0.000 1.178 171 P CA 0.707 63.545 63.100 -0.437 0.000 0.766 171 P CB -0.003 31.484 31.700 -0.354 0.000 0.876 172 F N -1.603 118.269 119.950 -0.131 0.000 2.654 172 F HA 0.649 5.173 4.527 -0.005 0.000 0.334 172 F C -0.228 175.472 175.800 -0.167 0.000 1.078 172 F CA -2.453 55.456 58.000 -0.151 0.000 0.986 172 F CB 0.269 39.177 39.000 -0.154 0.000 1.362 172 F HN -0.409 nan 8.300 nan 0.000 0.498 173 I N 1.338 121.952 120.570 0.074 0.000 2.359 173 I HA 0.441 4.608 4.170 -0.005 0.000 0.294 173 I C 0.126 176.217 176.117 -0.043 0.000 0.987 173 I CA 0.202 61.459 61.300 -0.070 0.000 1.225 173 I CB 1.071 38.949 38.000 -0.204 0.000 1.366 173 I HN 0.916 nan 8.210 nan 0.000 0.466 174 T N 4.377 118.805 114.554 -0.209 0.000 2.669 174 T HA 0.804 5.152 4.350 -0.005 0.000 0.283 174 T C -0.708 173.723 174.700 -0.448 0.000 1.019 174 T CA -0.253 61.675 62.100 -0.286 0.000 1.039 174 T CB 1.569 70.320 68.868 -0.195 0.000 1.374 174 T HN 0.767 nan 8.240 nan 0.000 0.523 175 S N -0.077 115.462 115.700 -0.269 0.000 2.643 175 S HA 0.727 5.194 4.470 -0.005 0.000 0.270 175 S C -0.985 173.756 174.600 0.234 0.000 1.166 175 S CA -0.900 57.304 58.200 0.006 0.000 0.815 175 S CB 0.539 63.746 63.200 0.013 0.000 1.139 175 S HN 1.073 nan 8.310 nan 0.000 0.472 176 I N -1.589 119.182 120.570 0.335 0.000 3.133 176 I HA 0.704 4.872 4.170 -0.005 0.000 0.311 176 I C -0.378 175.833 176.117 0.157 0.000 1.072 176 I CA -1.522 59.932 61.300 0.257 0.000 1.015 176 I CB 1.420 39.572 38.000 0.253 0.000 1.233 176 I HN 0.584 nan 8.210 nan 0.000 0.473 177 R N 2.018 122.582 120.500 0.107 0.000 2.459 177 R HA 0.321 4.658 4.340 -0.005 0.000 0.281 177 R C -1.574 174.766 176.300 0.067 0.000 1.050 177 R CA -1.418 54.726 56.100 0.073 0.000 1.055 177 R CB 0.658 30.988 30.300 0.050 0.000 1.045 177 R HN 0.545 nan 8.270 nan 0.000 0.495 178 P HA -0.159 nan 4.420 nan 0.000 0.223 178 P C -0.362 176.956 177.300 0.030 0.000 1.144 178 P CA 1.159 64.288 63.100 0.049 0.000 0.783 178 P CB 0.288 32.013 31.700 0.043 0.000 0.771 179 E N 0.000 120.216 120.200 0.027 0.000 2.725 179 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 179 E CA 0.000 56.410 56.400 0.016 0.000 0.976 179 E CB 0.000 29.710 29.700 0.016 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440