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 1sus_1_B DATA FIRST_RESID 21 DATA SEQUENCE KSLLQSDALY QYILETSVFP REHEAMKELR EVTAKHPWNI MTTSADEGQF DATA SEQUENCE LSMLLKLINA KNTMEIGVYT GYSLLATALA IPEDGKILAM DINKENYELG DATA SEQUENCE LPVIKKAGVD HKIDFREGPA LPVLDEMIKD EKNHGSYDFI FVDADKDNYL DATA SEQUENCE NYHKRLIDLV KVGGVIGYDN TLWNGSVVAP PDAPLRKYVR YYRDFVLELN DATA SEQUENCE KALAVDPRIE ICMLPVGDGI TICRRIK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.474 176.600 -0.210 0.000 0.988 21 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 21 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 22 S N 2.666 118.169 115.700 -0.328 0.000 2.625 22 S HA 0.278 4.753 4.470 0.009 0.000 0.258 22 S C 1.158 175.643 174.600 -0.192 0.000 1.256 22 S CA -0.745 57.202 58.200 -0.421 0.000 0.983 22 S CB 0.354 63.070 63.200 -0.806 0.000 1.032 22 S HN 0.556 nan 8.310 nan 0.000 0.572 23 L N -0.119 121.030 121.223 -0.124 0.000 2.607 23 L HA 0.300 4.646 4.340 0.009 0.000 0.228 23 L C 0.325 177.188 176.870 -0.012 0.000 1.123 23 L CA -0.047 54.764 54.840 -0.048 0.000 0.890 23 L CB -0.601 41.448 42.059 -0.017 0.000 1.103 23 L HN 0.468 nan 8.230 nan 0.000 0.468 24 L N -0.203 121.024 121.223 0.006 0.000 2.482 24 L HA 0.042 4.387 4.340 0.009 0.000 0.242 24 L C 1.506 178.390 176.870 0.023 0.000 1.210 24 L CA -0.182 54.682 54.840 0.041 0.000 0.819 24 L CB 0.266 42.387 42.059 0.103 0.000 1.203 24 L HN 0.178 nan 8.230 nan 0.000 0.495 25 Q N 0.043 119.859 119.800 0.027 0.000 2.515 25 Q HA 0.028 4.374 4.340 0.009 0.000 0.212 25 Q C -0.058 175.953 176.000 0.018 0.000 0.970 25 Q CA 0.413 56.226 55.803 0.016 0.000 0.941 25 Q CB -0.069 28.676 28.738 0.012 0.000 0.998 25 Q HN 0.584 nan 8.270 nan 0.000 0.518 26 S N -1.381 114.339 115.700 0.034 0.000 2.675 26 S HA 0.076 4.551 4.470 0.009 0.000 0.297 26 S C -0.744 173.902 174.600 0.076 0.000 1.035 26 S CA -0.802 57.422 58.200 0.039 0.000 0.852 26 S CB 0.736 63.956 63.200 0.033 0.000 1.051 26 S HN 0.048 nan 8.310 nan 0.000 0.451 27 D N 2.038 122.478 120.400 0.067 0.000 2.218 27 D HA -0.042 4.603 4.640 0.009 0.000 0.204 27 D C 2.143 178.540 176.300 0.161 0.000 0.976 27 D CA 1.634 55.704 54.000 0.116 0.000 0.853 27 D CB -0.487 40.359 40.800 0.077 0.000 0.939 27 D HN 0.742 nan 8.370 nan 0.000 0.481 28 A N 1.090 123.977 122.820 0.112 0.000 1.877 28 A HA -0.152 4.173 4.320 0.009 0.000 0.216 28 A C 2.165 179.832 177.584 0.138 0.000 1.186 28 A CA 0.940 53.043 52.037 0.110 0.000 0.620 28 A CB -0.675 18.367 19.000 0.070 0.000 0.822 28 A HN 0.224 nan 8.150 nan 0.000 0.443 29 L N -1.496 119.799 121.223 0.120 0.000 2.017 29 L HA -0.151 4.195 4.340 0.009 0.000 0.208 29 L C 2.324 179.311 176.870 0.195 0.000 1.073 29 L CA 2.499 57.415 54.840 0.126 0.000 0.745 29 L CB -1.085 41.021 42.059 0.079 0.000 0.894 29 L HN 0.538 nan 8.230 nan 0.000 0.432 30 Y N -0.370 119.970 120.300 0.066 0.000 2.165 30 Y HA -0.295 4.256 4.550 0.002 0.000 0.286 30 Y C 2.559 178.487 175.900 0.046 0.000 1.155 30 Y CA 2.001 60.131 58.100 0.050 0.000 1.164 30 Y CB -0.098 38.382 38.460 0.033 0.000 0.978 30 Y HN 0.305 nan 8.280 nan 0.000 0.513 31 Q N -0.764 119.115 119.800 0.131 0.000 2.170 31 Q HA -0.244 4.101 4.340 0.009 0.000 0.203 31 Q C 2.034 178.020 176.000 -0.025 0.000 0.976 31 Q CA 1.745 57.571 55.803 0.037 0.000 0.858 31 Q CB -0.756 28.068 28.738 0.144 0.000 0.907 31 Q HN 0.734 nan 8.270 nan 0.000 0.433 32 Y N 0.940 121.204 120.300 -0.060 0.000 2.181 32 Y HA -0.199 4.354 4.550 0.006 0.000 0.288 32 Y C 2.026 177.852 175.900 -0.124 0.000 1.146 32 Y CA 1.327 59.391 58.100 -0.060 0.000 1.164 32 Y CB -0.273 38.171 38.460 -0.027 0.000 0.982 32 Y HN 0.004 nan 8.280 nan 0.000 0.515 33 I N -0.419 120.064 120.570 -0.144 0.000 2.142 33 I HA -0.355 3.821 4.170 0.009 0.000 0.240 33 I C 2.385 178.253 176.117 -0.414 0.000 1.078 33 I CA 1.456 62.602 61.300 -0.256 0.000 1.343 33 I CB -0.612 37.264 38.000 -0.206 0.000 1.046 33 I HN 0.246 nan 8.210 nan 0.000 0.405 34 L N 0.389 121.287 121.223 -0.542 0.000 1.990 34 L HA -0.275 4.070 4.340 0.009 0.000 0.213 34 L C 2.541 178.915 176.870 -0.828 0.000 1.072 34 L CA 1.801 56.160 54.840 -0.801 0.000 0.755 34 L CB -0.648 40.887 42.059 -0.873 0.000 0.889 34 L HN 0.275 nan 8.230 nan 0.000 0.432 35 E N -0.907 119.005 120.200 -0.478 0.000 2.107 35 E HA -0.143 4.212 4.350 0.009 0.000 0.191 35 E C 2.034 178.489 176.600 -0.241 0.000 0.982 35 E CA 1.585 57.857 56.400 -0.213 0.000 0.809 35 E CB 0.054 29.720 29.700 -0.057 0.000 0.756 35 E HN 0.440 nan 8.360 nan 0.000 0.459 36 T N -0.658 113.658 114.554 -0.398 0.000 3.043 36 T HA -0.052 4.304 4.350 0.009 0.000 0.263 36 T C 1.743 176.292 174.700 -0.252 0.000 1.094 36 T CA 1.227 63.095 62.100 -0.386 0.000 1.127 36 T CB 0.126 68.571 68.868 -0.705 0.000 0.905 36 T HN 0.179 nan 8.240 nan 0.000 0.490 37 S N -0.934 114.614 115.700 -0.254 0.000 2.684 37 S HA 0.253 4.729 4.470 0.009 0.000 0.268 37 S C 1.435 175.942 174.600 -0.154 0.000 1.075 37 S CA -0.293 57.806 58.200 -0.168 0.000 1.184 37 S CB 0.113 63.230 63.200 -0.139 0.000 1.129 37 S HN 0.212 nan 8.310 nan 0.000 0.630 38 V N 0.974 120.739 119.914 -0.248 0.000 2.635 38 V HA 0.230 4.355 4.120 0.009 0.000 0.233 38 V C 1.944 177.998 176.094 -0.066 0.000 1.097 38 V CA 0.916 63.088 62.300 -0.213 0.000 1.134 38 V CB -0.940 30.658 31.823 -0.375 0.000 0.841 38 V HN 0.368 nan 8.190 nan 0.000 0.496 39 F N 1.702 121.638 119.950 -0.024 0.000 2.087 39 F HA -0.094 4.441 4.527 0.013 0.000 0.299 39 F C 0.173 175.968 175.800 -0.008 0.000 1.100 39 F CA 1.323 59.319 58.000 -0.007 0.000 1.226 39 F CB -2.538 36.453 39.000 -0.014 0.000 0.983 39 F HN 0.294 nan 8.300 nan 0.000 0.479 40 P HA -0.059 nan 4.420 nan 0.000 0.242 40 P C 0.979 178.306 177.300 0.045 0.000 1.197 40 P CA 1.085 64.232 63.100 0.078 0.000 0.765 40 P CB 0.136 31.857 31.700 0.035 0.000 0.936 41 R N -0.251 120.278 120.500 0.050 0.000 2.507 41 R HA 0.122 4.467 4.340 0.009 0.000 0.230 41 R C 0.748 177.075 176.300 0.046 0.000 0.897 41 R CA 0.167 56.283 56.100 0.027 0.000 1.006 41 R CB 0.456 30.756 30.300 0.001 0.000 1.341 41 R HN 0.420 nan 8.270 nan 0.000 0.604 42 E N 0.730 120.982 120.200 0.087 0.000 2.408 42 E HA 0.023 4.378 4.350 0.009 0.000 0.259 42 E C -0.446 176.237 176.600 0.138 0.000 1.110 42 E CA -0.299 56.170 56.400 0.115 0.000 0.929 42 E CB 0.572 30.370 29.700 0.163 0.000 0.971 42 E HN 0.130 nan 8.360 nan 0.000 0.438 43 H N 0.815 119.899 119.070 0.024 0.000 2.707 43 H HA -0.013 4.549 4.556 0.008 0.000 0.359 43 H C 0.924 176.271 175.328 0.032 0.000 1.113 43 H CA -0.352 55.706 56.048 0.016 0.000 1.422 43 H CB 0.877 30.636 29.762 -0.005 0.000 1.443 43 H HN 0.598 nan 8.280 nan 0.000 0.591 44 E N 3.443 123.869 120.200 0.376 0.000 2.097 44 E HA -0.265 4.090 4.350 0.009 0.000 0.196 44 E C 2.154 178.868 176.600 0.190 0.000 1.000 44 E CA 1.339 57.880 56.400 0.235 0.000 0.804 44 E CB -0.386 29.421 29.700 0.178 0.000 0.740 44 E HN 0.778 nan 8.360 nan 0.000 0.454 45 A N 1.217 124.145 122.820 0.180 0.000 1.978 45 A HA -0.190 4.135 4.320 0.009 0.000 0.220 45 A C 2.156 179.740 177.584 0.001 0.000 1.170 45 A CA 1.470 53.486 52.037 -0.036 0.000 0.636 45 A CB -0.328 18.488 19.000 -0.307 0.000 0.810 45 A HN 0.120 nan 8.150 nan 0.000 0.448 46 M N -0.625 118.996 119.600 0.035 0.000 2.200 46 M HA -0.048 4.438 4.480 0.009 0.000 0.265 46 M C 2.065 178.524 176.300 0.264 0.000 1.066 46 M CA 1.707 57.087 55.300 0.134 0.000 1.127 46 M CB -1.111 31.551 32.600 0.103 0.000 1.379 46 M HN 0.539 nan 8.290 nan 0.000 0.420 47 K N 0.473 120.979 120.400 0.176 0.000 2.062 47 K HA -0.161 4.164 4.320 0.009 0.000 0.205 47 K C 1.952 178.603 176.600 0.086 0.000 1.051 47 K CA 1.238 57.600 56.287 0.126 0.000 0.941 47 K CB 0.041 32.584 32.500 0.071 0.000 0.719 47 K HN 0.308 nan 8.250 nan 0.000 0.440 48 E N 0.356 120.603 120.200 0.077 0.000 2.110 48 E HA -0.202 4.153 4.350 0.009 0.000 0.193 48 E C 1.917 178.551 176.600 0.056 0.000 0.988 48 E CA 0.871 57.301 56.400 0.049 0.000 0.804 48 E CB 0.045 29.769 29.700 0.040 0.000 0.745 48 E HN 0.188 nan 8.360 nan 0.000 0.458 49 L N 0.936 122.218 121.223 0.098 0.000 2.240 49 L HA -0.025 4.320 4.340 0.009 0.000 0.211 49 L C 2.117 179.055 176.870 0.112 0.000 1.106 49 L CA 1.292 56.204 54.840 0.119 0.000 0.793 49 L CB -0.166 42.007 42.059 0.189 0.000 0.927 49 L HN -0.011 nan 8.230 nan 0.000 0.446 50 R N -0.380 120.184 120.500 0.107 0.000 2.075 50 R HA -0.118 4.227 4.340 0.009 0.000 0.232 50 R C 2.016 178.314 176.300 -0.003 0.000 1.126 50 R CA 1.627 57.717 56.100 -0.016 0.000 0.963 50 R CB -0.194 30.097 30.300 -0.014 0.000 0.858 50 R HN 0.535 nan 8.270 nan 0.000 0.435 51 E N 0.110 120.318 120.200 0.013 0.000 2.077 51 E HA -0.144 4.212 4.350 0.009 0.000 0.193 51 E C 2.097 178.703 176.600 0.010 0.000 0.989 51 E CA 1.194 57.597 56.400 0.004 0.000 0.800 51 E CB -0.059 29.641 29.700 -0.001 0.000 0.746 51 E HN 0.068 nan 8.360 nan 0.000 0.452 52 V N 1.098 121.020 119.914 0.013 0.000 2.255 52 V HA -0.269 3.857 4.120 0.009 0.000 0.247 52 V C 2.589 178.694 176.094 0.020 0.000 1.051 52 V CA 2.253 64.558 62.300 0.007 0.000 1.018 52 V CB -0.655 31.168 31.823 -0.000 0.000 0.641 52 V HN 0.395 nan 8.190 nan 0.000 0.445 53 T N -0.579 113.989 114.554 0.023 0.000 2.977 53 T HA -0.091 4.265 4.350 0.009 0.000 0.271 53 T C 1.618 176.373 174.700 0.092 0.000 1.105 53 T CA 1.371 63.493 62.100 0.037 0.000 1.116 53 T CB -0.212 68.672 68.868 0.027 0.000 0.878 53 T HN 0.515 nan 8.240 nan 0.000 0.509 54 A N 0.590 123.445 122.820 0.059 0.000 2.119 54 A HA 0.188 4.514 4.320 0.009 0.000 0.216 54 A C 1.978 179.604 177.584 0.070 0.000 1.152 54 A CA 0.586 52.661 52.037 0.063 0.000 0.708 54 A CB -0.123 18.895 19.000 0.030 0.000 0.805 54 A HN 0.541 nan 8.150 nan 0.000 0.460 55 K N 0.190 120.625 120.400 0.058 0.000 2.500 55 K HA 0.067 4.392 4.320 0.009 0.000 0.206 55 K C -0.043 176.578 176.600 0.035 0.000 1.034 55 K CA -0.255 56.049 56.287 0.028 0.000 1.179 55 K CB -0.008 32.489 32.500 -0.006 0.000 0.884 55 K HN 0.547 nan 8.250 nan 0.000 0.493 56 H N 1.421 120.491 119.070 -0.000 0.000 2.722 56 H HA 0.044 4.606 4.556 0.010 0.000 0.328 56 H C -1.858 173.440 175.328 -0.051 0.000 1.067 56 H CA -1.540 54.505 56.048 -0.006 0.000 1.447 56 H CB 1.461 31.294 29.762 0.118 0.000 1.469 56 H HN -0.093 nan 8.280 nan 0.000 0.544 57 P HA -0.229 nan 4.420 nan 0.000 0.222 57 P C -0.562 176.591 177.300 -0.245 0.000 1.157 57 P CA 1.780 64.548 63.100 -0.553 0.000 0.905 57 P CB 0.007 31.051 31.700 -1.093 0.000 0.792 58 W N 0.060 121.470 121.300 0.183 0.000 2.423 58 W HA 0.354 5.019 4.660 0.008 0.000 0.286 58 W C -0.715 175.965 176.519 0.267 0.000 1.001 58 W CA -1.855 55.607 57.345 0.196 0.000 1.643 58 W CB -1.788 27.753 29.460 0.136 0.000 1.593 58 W HN -0.126 nan 8.180 nan 0.000 0.403 59 N N 3.205 122.146 118.700 0.400 0.000 2.543 59 N HA -0.034 4.711 4.740 0.009 0.000 0.289 59 N C 0.422 176.019 175.510 0.144 0.000 1.223 59 N CA 0.121 53.328 53.050 0.262 0.000 1.080 59 N CB 0.237 38.828 38.487 0.173 0.000 1.450 59 N HN 0.835 nan 8.380 nan 0.000 0.501 60 I N -1.616 119.013 120.570 0.097 0.000 3.904 60 I HA 0.234 4.409 4.170 0.009 0.000 0.333 60 I C 0.545 176.610 176.117 -0.086 0.000 1.361 60 I CA -0.428 60.855 61.300 -0.028 0.000 1.116 60 I CB -0.108 37.831 38.000 -0.103 0.000 1.028 60 I HN 0.383 nan 8.210 nan 0.000 0.398 61 M N -1.870 117.679 119.600 -0.085 0.000 2.890 61 M HA 0.397 4.882 4.480 0.009 0.000 0.523 61 M C 0.430 176.686 176.300 -0.074 0.000 2.136 61 M CA -0.238 54.999 55.300 -0.105 0.000 0.698 61 M CB 0.343 32.842 32.600 -0.169 0.000 3.856 61 M HN -0.070 nan 8.290 nan 0.000 0.473 62 T N 1.145 115.654 114.554 -0.074 0.000 0.543 62 T HA -0.181 4.174 4.350 0.009 0.000 0.774 62 T C -0.022 174.699 174.700 0.035 0.000 0.992 62 T CA 2.700 64.808 62.100 0.013 0.000 4.076 62 T CB -1.803 67.112 68.868 0.078 0.000 2.302 62 T HN 1.775 nan 8.240 nan 0.000 0.398 63 T N 1.435 115.997 114.554 0.014 0.000 1.855 63 T HA -0.026 4.329 4.350 0.009 0.000 0.593 63 T C -0.253 174.456 174.700 0.016 0.000 0.914 63 T CA 1.023 63.059 62.100 -0.107 0.000 3.154 63 T CB -0.968 67.798 68.868 -0.170 0.000 1.819 63 T HN 0.928 nan 8.240 nan 0.000 0.373 64 S N 1.928 117.694 115.700 0.110 0.000 2.622 64 S HA 0.565 5.040 4.470 0.009 0.000 0.283 64 S C 1.541 176.298 174.600 0.262 0.000 1.197 64 S CA -0.276 58.055 58.200 0.218 0.000 1.146 64 S CB 1.472 64.815 63.200 0.239 0.000 1.007 64 S HN 0.853 nan 8.310 nan 0.000 0.478 65 A N 2.689 125.649 122.820 0.233 0.000 2.042 65 A HA -0.225 4.101 4.320 0.009 0.000 0.222 65 A C 1.946 179.653 177.584 0.204 0.000 1.167 65 A CA 2.160 54.355 52.037 0.263 0.000 0.649 65 A CB -0.424 18.721 19.000 0.240 0.000 0.809 65 A HN 0.820 nan 8.150 nan 0.000 0.457 66 D N -0.459 120.023 120.400 0.136 0.000 2.269 66 D HA -0.139 4.507 4.640 0.009 0.000 0.208 66 D C 1.439 177.845 176.300 0.176 0.000 0.963 66 D CA 1.129 55.179 54.000 0.083 0.000 0.864 66 D CB -0.633 40.182 40.800 0.024 0.000 0.936 66 D HN 0.648 nan 8.370 nan 0.000 0.505 67 E N 0.482 120.831 120.200 0.249 0.000 2.204 67 E HA -0.038 4.318 4.350 0.009 0.000 0.194 67 E C 2.135 178.858 176.600 0.205 0.000 0.989 67 E CA 0.911 57.478 56.400 0.277 0.000 0.824 67 E CB -0.124 29.767 29.700 0.318 0.000 0.756 67 E HN 0.496 nan 8.360 nan 0.000 0.477 68 G N 1.140 110.037 108.800 0.163 0.000 2.408 68 G HA2 -0.273 3.692 3.960 0.009 0.000 0.215 68 G HA3 -0.273 3.692 3.960 0.009 0.000 0.215 68 G C 1.453 176.341 174.900 -0.020 0.000 1.156 68 G CA 0.287 45.374 45.100 -0.021 0.000 0.793 68 G HN 0.157 nan 8.290 nan 0.000 0.535 69 Q N -0.485 119.343 119.800 0.047 0.000 2.124 69 Q HA -0.135 4.210 4.340 0.009 0.000 0.202 69 Q C 2.152 178.176 176.000 0.041 0.000 0.977 69 Q CA 1.102 56.921 55.803 0.026 0.000 0.850 69 Q CB -0.312 28.443 28.738 0.029 0.000 0.901 69 Q HN 0.419 nan 8.270 nan 0.000 0.429 70 F N 1.131 121.057 119.950 -0.040 0.000 2.098 70 F HA -0.074 4.466 4.527 0.021 0.000 0.294 70 F C 1.960 177.702 175.800 -0.096 0.000 1.107 70 F CA 1.082 59.056 58.000 -0.043 0.000 1.234 70 F CB -0.386 38.615 39.000 0.000 0.000 1.002 70 F HN 0.022 nan 8.300 nan 0.000 0.472 71 L N -0.446 120.594 121.223 -0.306 0.000 2.083 71 L HA -0.228 4.118 4.340 0.009 0.000 0.209 71 L C 2.774 179.355 176.870 -0.482 0.000 1.083 71 L CA 1.472 56.011 54.840 -0.501 0.000 0.752 71 L CB -1.005 40.823 42.059 -0.385 0.000 0.899 71 L HN 0.324 nan 8.230 nan 0.000 0.433 72 S N 0.163 115.671 115.700 -0.321 0.000 2.351 72 S HA -0.302 4.174 4.470 0.009 0.000 0.220 72 S C 2.044 176.477 174.600 -0.278 0.000 1.035 72 S CA 1.875 59.922 58.200 -0.256 0.000 1.031 72 S CB -0.218 62.887 63.200 -0.158 0.000 0.928 72 S HN 0.299 nan 8.310 nan 0.000 0.433 73 M N 1.557 120.995 119.600 -0.270 0.000 2.073 73 M HA -0.046 4.439 4.480 0.009 0.000 0.258 73 M C 2.028 178.136 176.300 -0.320 0.000 1.070 73 M CA 1.727 56.880 55.300 -0.244 0.000 1.103 73 M CB -0.937 31.547 32.600 -0.193 0.000 1.321 73 M HN 0.495 nan 8.290 nan 0.000 0.405 74 L N -0.406 120.506 121.223 -0.518 0.000 1.990 74 L HA -0.294 4.052 4.340 0.009 0.000 0.213 74 L C 2.348 178.966 176.870 -0.419 0.000 1.072 74 L CA 1.980 56.514 54.840 -0.510 0.000 0.755 74 L CB -0.573 41.037 42.059 -0.747 0.000 0.889 74 L HN 0.456 nan 8.230 nan 0.000 0.432 75 L N -0.539 120.384 121.223 -0.500 0.000 2.046 75 L HA -0.259 4.086 4.340 0.009 0.000 0.208 75 L C 2.842 179.558 176.870 -0.257 0.000 1.077 75 L CA 1.258 55.836 54.840 -0.436 0.000 0.747 75 L CB -0.609 41.180 42.059 -0.451 0.000 0.896 75 L HN 0.260 nan 8.230 nan 0.000 0.432 76 K N 0.375 120.646 120.400 -0.215 0.000 1.985 76 K HA -0.139 4.186 4.320 0.009 0.000 0.210 76 K C 2.120 178.650 176.600 -0.117 0.000 1.047 76 K CA 1.277 57.479 56.287 -0.141 0.000 0.932 76 K CB -0.722 31.706 32.500 -0.120 0.000 0.716 76 K HN 0.279 nan 8.250 nan 0.000 0.439 77 L N 1.287 122.435 121.223 -0.125 0.000 2.129 77 L HA -0.169 4.176 4.340 0.009 0.000 0.212 77 L C 2.362 179.187 176.870 -0.074 0.000 1.087 77 L CA 1.204 55.990 54.840 -0.090 0.000 0.757 77 L CB -0.555 41.450 42.059 -0.091 0.000 0.896 77 L HN 0.271 nan 8.230 nan 0.000 0.434 78 I N -4.554 115.959 120.570 -0.094 0.000 3.883 78 I HA 0.118 4.294 4.170 0.009 0.000 0.326 78 I C 0.401 176.489 176.117 -0.049 0.000 1.283 78 I CA -0.006 61.259 61.300 -0.058 0.000 1.161 78 I CB -0.051 37.918 38.000 -0.052 0.000 1.012 78 I HN 0.218 nan 8.210 nan 0.000 0.421 79 N N 2.073 120.733 118.700 -0.066 0.000 2.735 79 N HA -0.161 4.585 4.740 0.009 0.000 0.248 79 N C 0.390 175.876 175.510 -0.039 0.000 1.083 79 N CA 0.844 53.864 53.050 -0.050 0.000 0.703 79 N CB -0.864 37.605 38.487 -0.030 0.000 1.005 79 N HN 0.715 nan 8.380 nan 0.000 0.550 80 A N 0.284 123.070 122.820 -0.056 0.000 2.511 80 A HA 0.138 4.464 4.320 0.009 0.000 0.242 80 A C 1.251 178.828 177.584 -0.012 0.000 1.069 80 A CA 0.601 52.628 52.037 -0.018 0.000 0.763 80 A CB 0.521 19.500 19.000 -0.035 0.000 1.001 80 A HN 0.365 nan 8.150 nan 0.000 0.498 81 K N 0.458 120.867 120.400 0.015 0.000 2.504 81 K HA 0.067 4.393 4.320 0.009 0.000 0.203 81 K C -0.157 176.459 176.600 0.027 0.000 1.350 81 K CA 0.180 56.472 56.287 0.009 0.000 0.953 81 K CB 0.447 32.947 32.500 0.000 0.000 1.243 81 K HN 0.720 nan 8.250 nan 0.000 0.534 82 N N 1.806 120.535 118.700 0.049 0.000 2.524 82 N HA 0.095 4.840 4.740 0.009 0.000 0.261 82 N C -1.094 174.536 175.510 0.200 0.000 0.998 82 N CA -0.136 52.955 53.050 0.069 0.000 0.915 82 N CB 1.257 39.727 38.487 -0.029 0.000 1.187 82 N HN 0.067 nan 8.380 nan 0.000 0.507 83 T N 0.383 115.070 114.554 0.223 0.000 2.910 83 T HA 0.665 5.020 4.350 0.009 0.000 0.287 83 T C -0.308 174.492 174.700 0.166 0.000 1.050 83 T CA -0.820 61.435 62.100 0.258 0.000 1.011 83 T CB 1.324 70.344 68.868 0.252 0.000 1.195 83 T HN 0.381 nan 8.240 nan 0.000 0.540 84 M N 0.686 120.250 119.600 -0.060 0.000 2.593 84 M HA 0.611 5.097 4.480 0.009 0.000 0.290 84 M C -2.018 174.158 176.300 -0.206 0.000 1.244 84 M CA -0.562 54.586 55.300 -0.254 0.000 0.857 84 M CB 2.331 34.521 32.600 -0.684 0.000 1.738 84 M HN 1.033 nan 8.290 nan 0.000 0.461 85 E N 3.236 123.318 120.200 -0.197 0.000 2.349 85 E HA 0.392 4.748 4.350 0.009 0.000 0.290 85 E C -2.113 174.370 176.600 -0.195 0.000 0.901 85 E CA -0.376 55.945 56.400 -0.131 0.000 0.800 85 E CB 1.506 31.219 29.700 0.022 0.000 1.303 85 E HN 0.696 nan 8.360 nan 0.000 0.397 86 I N 3.875 124.272 120.570 -0.289 0.000 2.321 86 I HA 0.581 4.757 4.170 0.009 0.000 0.291 86 I C 0.385 176.376 176.117 -0.209 0.000 0.998 86 I CA -0.108 60.989 61.300 -0.339 0.000 1.227 86 I CB 1.714 39.345 38.000 -0.616 0.000 1.368 86 I HN 0.801 nan 8.210 nan 0.000 0.466 87 G N 4.244 112.989 108.800 -0.090 0.000 3.055 87 G HA2 -0.082 3.883 3.960 0.009 0.000 0.654 87 G HA3 -0.082 3.883 3.960 0.009 0.000 0.654 87 G C -0.206 174.761 174.900 0.113 0.000 1.134 87 G CA -0.465 44.651 45.100 0.026 0.000 1.049 87 G HN 0.423 nan 8.290 nan 0.000 0.458 88 V N 3.194 123.213 119.914 0.175 0.000 2.627 88 V HA 0.276 4.402 4.120 0.009 0.000 0.239 88 V C 1.325 177.616 176.094 0.327 0.000 1.077 88 V CA 1.223 63.664 62.300 0.234 0.000 1.103 88 V CB -0.810 31.154 31.823 0.234 0.000 0.802 88 V HN 1.754 nan 8.190 nan 0.000 0.482 89 Y N 2.308 122.717 120.300 0.182 0.000 2.852 89 Y HA -0.360 4.196 4.550 0.010 0.000 0.158 89 Y C 0.946 176.943 175.900 0.161 0.000 1.687 89 Y CA 0.869 59.063 58.100 0.157 0.000 1.064 89 Y CB -1.321 37.201 38.460 0.104 0.000 1.658 89 Y HN 0.469 nan 8.280 nan 0.000 0.321 90 T N 1.396 115.856 114.554 -0.155 0.000 11.087 90 T HA -0.268 4.087 4.350 0.009 0.000 0.385 90 T C 1.440 176.191 174.700 0.085 0.000 1.679 90 T CA 2.465 64.471 62.100 -0.158 0.000 2.690 90 T CB -1.695 66.923 68.868 -0.415 0.000 2.619 90 T HN 2.466 nan 8.240 nan 0.000 0.900 91 G N -0.677 108.244 108.800 0.203 0.000 2.171 91 G HA2 -0.332 3.634 3.960 0.009 0.000 0.238 91 G HA3 -0.332 3.634 3.960 0.009 0.000 0.238 91 G C 0.211 175.246 174.900 0.224 0.000 1.039 91 G CA 0.871 46.114 45.100 0.238 0.000 0.759 91 G HN 0.732 nan 8.290 nan 0.000 0.501 92 Y N 2.003 122.383 120.300 0.133 0.000 2.114 92 Y HA -0.126 4.428 4.550 0.008 0.000 0.284 92 Y C 2.888 178.846 175.900 0.096 0.000 1.143 92 Y CA 2.895 61.062 58.100 0.111 0.000 1.135 92 Y CB -0.417 38.129 38.460 0.143 0.000 0.980 92 Y HN 0.635 nan 8.280 nan 0.000 0.499 93 S N 0.005 115.790 115.700 0.142 0.000 2.428 93 S HA -0.141 4.334 4.470 0.009 0.000 0.230 93 S C 2.118 176.707 174.600 -0.020 0.000 1.014 93 S CA 0.984 59.182 58.200 -0.003 0.000 0.957 93 S CB -0.869 62.410 63.200 0.131 0.000 0.784 93 S HN 0.546 nan 8.310 nan 0.000 0.499 94 L N 0.711 121.976 121.223 0.070 0.000 2.017 94 L HA 0.029 4.375 4.340 0.009 0.000 0.208 94 L C 2.540 179.409 176.870 -0.001 0.000 1.073 94 L CA 1.565 56.444 54.840 0.066 0.000 0.745 94 L CB -0.496 41.643 42.059 0.133 0.000 0.894 94 L HN 0.411 nan 8.230 nan 0.000 0.432 95 L N -0.267 120.938 121.223 -0.031 0.000 2.083 95 L HA -0.196 4.149 4.340 0.009 0.000 0.209 95 L C 2.634 179.408 176.870 -0.160 0.000 1.083 95 L CA 1.467 56.253 54.840 -0.091 0.000 0.752 95 L CB -0.418 41.576 42.059 -0.109 0.000 0.899 95 L HN 0.337 nan 8.230 nan 0.000 0.433 96 A N -0.928 121.760 122.820 -0.220 0.000 1.933 96 A HA -0.183 4.142 4.320 0.009 0.000 0.218 96 A C 2.176 179.651 177.584 -0.181 0.000 1.175 96 A CA 2.165 54.059 52.037 -0.238 0.000 0.628 96 A CB -0.744 18.073 19.000 -0.306 0.000 0.814 96 A HN 0.472 nan 8.150 nan 0.000 0.444 97 T N 0.047 114.513 114.554 -0.146 0.000 2.770 97 T HA 0.095 4.450 4.350 0.009 0.000 0.263 97 T C 2.287 176.932 174.700 -0.093 0.000 1.039 97 T CA 1.313 63.339 62.100 -0.124 0.000 1.142 97 T CB -0.434 68.402 68.868 -0.054 0.000 0.868 97 T HN 0.564 nan 8.240 nan 0.000 0.435 98 A N 1.303 124.080 122.820 -0.072 0.000 1.940 98 A HA -0.000 4.325 4.320 0.009 0.000 0.219 98 A C 2.252 179.797 177.584 -0.066 0.000 1.176 98 A CA 1.255 53.252 52.037 -0.066 0.000 0.631 98 A CB -0.880 18.086 19.000 -0.057 0.000 0.814 98 A HN 0.474 nan 8.150 nan 0.000 0.446 99 L N -1.236 119.938 121.223 -0.081 0.000 2.217 99 L HA -0.102 4.243 4.340 0.009 0.000 0.211 99 L C 2.939 179.785 176.870 -0.039 0.000 1.107 99 L CA 0.776 55.584 54.840 -0.054 0.000 0.783 99 L CB -0.338 41.669 42.059 -0.087 0.000 0.919 99 L HN 0.452 nan 8.230 nan 0.000 0.442 100 A N 0.549 123.322 122.820 -0.078 0.000 1.903 100 A HA 0.080 4.405 4.320 0.009 0.000 0.213 100 A C 1.314 178.849 177.584 -0.081 0.000 1.185 100 A CA 0.165 52.146 52.037 -0.093 0.000 0.628 100 A CB -0.383 18.526 19.000 -0.152 0.000 0.830 100 A HN 0.351 nan 8.150 nan 0.000 0.446 101 I N -1.663 118.861 120.570 -0.077 0.000 3.004 101 I HA 0.317 4.493 4.170 0.009 0.000 0.287 101 I C -2.299 173.799 176.117 -0.031 0.000 1.144 101 I CA -2.164 59.101 61.300 -0.058 0.000 1.353 101 I CB 0.118 38.090 38.000 -0.047 0.000 1.417 101 I HN 0.008 nan 8.210 nan 0.000 0.602 102 P HA 0.028 nan 4.420 nan 0.000 0.270 102 P C -0.019 177.290 177.300 0.016 0.000 1.227 102 P CA 0.075 63.174 63.100 -0.002 0.000 0.788 102 P CB 0.656 32.354 31.700 -0.003 0.000 0.926 103 E N 0.701 120.926 120.200 0.041 0.000 2.219 103 E HA -0.189 4.166 4.350 0.009 0.000 0.198 103 E C 1.172 177.839 176.600 0.112 0.000 0.998 103 E CA 1.485 57.941 56.400 0.094 0.000 0.818 103 E CB -0.523 29.235 29.700 0.095 0.000 0.741 103 E HN 0.545 nan 8.360 nan 0.000 0.477 104 D N -1.173 119.264 120.400 0.062 0.000 2.325 104 D HA 0.042 4.687 4.640 0.009 0.000 0.225 104 D C 0.792 177.107 176.300 0.026 0.000 1.096 104 D CA 0.051 54.084 54.000 0.055 0.000 0.844 104 D CB -0.463 40.359 40.800 0.037 0.000 0.925 104 D HN 0.031 nan 8.370 nan 0.000 0.513 105 G N 0.427 109.231 108.800 0.008 0.000 2.569 105 G HA2 0.329 4.294 3.960 0.009 0.000 0.249 105 G HA3 0.329 4.294 3.960 0.009 0.000 0.249 105 G C -0.090 174.799 174.900 -0.018 0.000 1.216 105 G CA -0.442 44.654 45.100 -0.007 0.000 0.845 105 G HN -0.014 nan 8.290 nan 0.000 0.568 106 K N 0.577 120.977 120.400 0.000 0.000 2.427 106 K HA 0.460 4.786 4.320 0.009 0.000 0.252 106 K C -1.106 175.517 176.600 0.039 0.000 0.931 106 K CA -0.533 55.758 56.287 0.007 0.000 0.793 106 K CB 2.754 35.263 32.500 0.015 0.000 1.211 106 K HN 0.388 nan 8.250 nan 0.000 0.426 107 I N 2.926 123.515 120.570 0.032 0.000 2.478 107 I HA 0.196 4.371 4.170 0.009 0.000 0.287 107 I C -0.739 175.400 176.117 0.036 0.000 1.042 107 I CA -1.158 60.173 61.300 0.051 0.000 1.067 107 I CB 1.793 39.813 38.000 0.033 0.000 1.233 107 I HN 0.287 nan 8.210 nan 0.000 0.431 108 L N 7.065 128.311 121.223 0.038 0.000 2.283 108 L HA 0.649 4.994 4.340 0.009 0.000 0.287 108 L C 0.103 176.915 176.870 -0.097 0.000 1.073 108 L CA 0.001 54.829 54.840 -0.019 0.000 0.822 108 L CB 0.697 42.758 42.059 0.005 0.000 1.186 108 L HN 0.684 nan 8.230 nan 0.000 0.436 109 A N 7.300 130.045 122.820 -0.125 0.000 2.256 109 A HA 0.711 5.037 4.320 0.009 0.000 0.317 109 A C -0.398 176.938 177.584 -0.414 0.000 1.318 109 A CA -0.521 51.410 52.037 -0.177 0.000 0.894 109 A CB 0.157 19.127 19.000 -0.051 0.000 1.165 109 A HN 0.777 nan 8.150 nan 0.000 0.525 110 M N 2.511 121.903 119.600 -0.348 0.000 2.294 110 M HA 0.457 4.943 4.480 0.009 0.000 0.335 110 M C -0.942 175.187 176.300 -0.286 0.000 1.079 110 M CA -0.333 54.718 55.300 -0.415 0.000 0.982 110 M CB 1.907 34.322 32.600 -0.308 0.000 1.651 110 M HN 0.760 nan 8.290 nan 0.000 0.437 111 D N 1.455 121.681 120.400 -0.290 0.000 2.609 111 D HA 0.267 4.913 4.640 0.009 0.000 0.239 111 D C -0.443 175.875 176.300 0.030 0.000 1.229 111 D CA -0.489 53.497 54.000 -0.023 0.000 0.808 111 D CB 2.557 43.474 40.800 0.195 0.000 1.448 111 D HN 0.508 nan 8.370 nan 0.000 0.433 112 I N 1.584 122.214 120.570 0.100 0.000 2.716 112 I HA 0.062 4.238 4.170 0.009 0.000 0.259 112 I C 0.374 176.591 176.117 0.167 0.000 1.172 112 I CA 0.634 62.000 61.300 0.109 0.000 1.478 112 I CB -0.075 37.987 38.000 0.104 0.000 1.104 112 I HN 0.227 nan 8.210 nan 0.000 0.439 113 N N 0.451 119.289 118.700 0.231 0.000 2.483 113 N HA 0.112 4.858 4.740 0.009 0.000 0.267 113 N C 0.655 176.351 175.510 0.310 0.000 0.998 113 N CA -0.174 53.028 53.050 0.253 0.000 0.918 113 N CB 1.217 39.858 38.487 0.257 0.000 1.215 113 N HN 0.242 nan 8.380 nan 0.000 0.500 114 K N 2.126 122.709 120.400 0.305 0.000 2.366 114 K HA 0.044 4.370 4.320 0.009 0.000 0.198 114 K C 0.672 177.345 176.600 0.122 0.000 1.044 114 K CA 0.915 57.353 56.287 0.253 0.000 0.973 114 K CB 0.329 32.995 32.500 0.277 0.000 0.767 114 K HN 0.429 nan 8.250 nan 0.000 0.475 115 E N 1.730 122.009 120.200 0.131 0.000 2.058 115 E HA -0.182 4.173 4.350 0.009 0.000 0.194 115 E C 1.588 178.223 176.600 0.058 0.000 0.997 115 E CA 1.806 58.254 56.400 0.079 0.000 0.801 115 E CB -0.286 29.477 29.700 0.105 0.000 0.746 115 E HN 0.521 nan 8.360 nan 0.000 0.450 116 N N -0.118 118.655 118.700 0.122 0.000 2.120 116 N HA -0.210 4.535 4.740 0.009 0.000 0.188 116 N C 1.853 177.355 175.510 -0.012 0.000 1.024 116 N CA 0.985 54.068 53.050 0.054 0.000 0.852 116 N CB -0.220 38.305 38.487 0.063 0.000 1.003 116 N HN 0.153 nan 8.380 nan 0.000 0.424 117 Y N 2.117 122.347 120.300 -0.116 0.000 2.145 117 Y HA -0.112 4.443 4.550 0.008 0.000 0.286 117 Y C 1.830 177.604 175.900 -0.210 0.000 1.145 117 Y CA 1.377 59.351 58.100 -0.211 0.000 1.148 117 Y CB -0.324 37.843 38.460 -0.489 0.000 0.981 117 Y HN 0.037 nan 8.280 nan 0.000 0.507 118 E N -0.465 119.537 120.200 -0.330 0.000 2.472 118 E HA -0.146 4.210 4.350 0.009 0.000 0.200 118 E C 1.798 178.249 176.600 -0.248 0.000 1.046 118 E CA 0.514 56.689 56.400 -0.375 0.000 0.871 118 E CB -0.200 29.370 29.700 -0.216 0.000 0.806 118 E HN 0.366 nan 8.360 nan 0.000 0.533 119 L N -0.876 120.242 121.223 -0.176 0.000 2.179 119 L HA 0.040 4.386 4.340 0.009 0.000 0.208 119 L C 1.966 178.759 176.870 -0.130 0.000 1.096 119 L CA 1.590 56.358 54.840 -0.121 0.000 0.779 119 L CB -0.139 41.878 42.059 -0.071 0.000 0.922 119 L HN 0.098 nan 8.230 nan 0.000 0.443 120 G N -2.145 106.556 108.800 -0.165 0.000 2.850 120 G HA2 -0.056 3.910 3.960 0.009 0.000 0.211 120 G HA3 -0.056 3.910 3.960 0.009 0.000 0.211 120 G C 1.362 176.146 174.900 -0.193 0.000 1.124 120 G CA 0.285 45.309 45.100 -0.127 0.000 0.769 120 G HN 0.259 nan 8.290 nan 0.000 0.535 121 L N 2.259 123.251 121.223 -0.384 0.000 2.137 121 L HA -0.029 4.317 4.340 0.009 0.000 0.213 121 L C 0.110 176.842 176.870 -0.230 0.000 1.085 121 L CA 2.081 56.647 54.840 -0.457 0.000 0.760 121 L CB -0.799 40.828 42.059 -0.720 0.000 0.893 121 L HN 0.108 nan 8.230 nan 0.000 0.434 122 P HA -0.095 nan 4.420 nan 0.000 0.219 122 P C 2.009 179.266 177.300 -0.073 0.000 1.150 122 P CA 1.234 64.269 63.100 -0.107 0.000 0.814 122 P CB 0.019 31.665 31.700 -0.091 0.000 0.787 123 V N 0.478 120.351 119.914 -0.069 0.000 2.427 123 V HA -0.197 3.929 4.120 0.009 0.000 0.248 123 V C 2.670 178.737 176.094 -0.044 0.000 1.051 123 V CA 1.483 63.758 62.300 -0.042 0.000 1.048 123 V CB -1.020 30.788 31.823 -0.025 0.000 0.666 123 V HN 0.002 nan 8.190 nan 0.000 0.456 124 I N -0.502 120.035 120.570 -0.054 0.000 2.315 124 I HA -0.201 3.975 4.170 0.009 0.000 0.248 124 I C 2.523 178.628 176.117 -0.020 0.000 1.117 124 I CA 1.419 62.695 61.300 -0.039 0.000 1.404 124 I CB -0.451 37.536 38.000 -0.021 0.000 1.071 124 I HN 0.254 nan 8.210 nan 0.000 0.419 125 K N 0.986 121.368 120.400 -0.030 0.000 2.057 125 K HA -0.214 4.112 4.320 0.009 0.000 0.207 125 K C 2.203 178.806 176.600 0.005 0.000 1.049 125 K CA 1.300 57.583 56.287 -0.007 0.000 0.931 125 K CB -0.157 32.328 32.500 -0.025 0.000 0.714 125 K HN 0.190 nan 8.250 nan 0.000 0.440 126 K N 0.761 121.158 120.400 -0.006 0.000 2.097 126 K HA -0.106 4.220 4.320 0.009 0.000 0.206 126 K C 1.945 178.559 176.600 0.023 0.000 1.049 126 K CA 1.180 57.471 56.287 0.006 0.000 0.933 126 K CB -0.065 32.436 32.500 0.002 0.000 0.717 126 K HN 0.121 nan 8.250 nan 0.000 0.442 127 A N 0.138 122.965 122.820 0.011 0.000 2.172 127 A HA 0.036 4.361 4.320 0.009 0.000 0.216 127 A C 1.418 179.034 177.584 0.053 0.000 1.154 127 A CA 1.299 53.348 52.037 0.020 0.000 0.701 127 A CB -0.631 18.321 19.000 -0.079 0.000 0.789 127 A HN 0.574 nan 8.150 nan 0.000 0.465 128 G N -1.899 106.935 108.800 0.057 0.000 2.148 128 G HA2 -0.229 3.737 3.960 0.009 0.000 0.254 128 G HA3 -0.229 3.737 3.960 0.009 0.000 0.254 128 G C 0.826 175.831 174.900 0.176 0.000 0.981 128 G CA 0.886 46.040 45.100 0.091 0.000 0.670 128 G HN 1.751 nan 8.290 nan 0.000 0.528 129 V N -1.687 118.304 119.914 0.129 0.000 3.380 129 V HA 0.315 4.440 4.120 0.009 0.000 0.307 129 V C 1.696 177.779 176.094 -0.020 0.000 1.434 129 V CA 1.139 63.494 62.300 0.091 0.000 1.075 129 V CB 0.397 32.223 31.823 0.005 0.000 0.954 129 V HN 0.397 nan 8.190 nan 0.000 0.444 130 D N 1.601 122.047 120.400 0.076 0.000 2.350 130 D HA -0.296 4.349 4.640 0.009 0.000 0.216 130 D C 1.730 178.062 176.300 0.053 0.000 0.968 130 D CA 1.548 55.584 54.000 0.059 0.000 0.894 130 D CB -0.563 40.280 40.800 0.072 0.000 0.909 130 D HN 0.789 nan 8.370 nan 0.000 0.520 131 H N 1.095 120.192 119.070 0.045 0.000 2.546 131 H HA 0.107 4.668 4.556 0.009 0.000 0.277 131 H C 1.019 176.376 175.328 0.049 0.000 1.004 131 H CA 0.356 56.431 56.048 0.045 0.000 1.231 131 H CB -0.188 29.593 29.762 0.031 0.000 1.382 131 H HN 0.162 nan 8.280 nan 0.000 0.580 132 K N 0.903 121.000 120.400 -0.505 0.000 2.365 132 K HA 0.208 4.533 4.320 0.009 0.000 0.197 132 K C 0.478 177.023 176.600 -0.092 0.000 1.042 132 K CA 0.171 56.266 56.287 -0.319 0.000 0.987 132 K CB 0.693 32.993 32.500 -0.334 0.000 0.779 132 K HN 0.250 nan 8.250 nan 0.000 0.484 133 I N 2.415 122.969 120.570 -0.027 0.000 2.312 133 I HA 0.020 4.195 4.170 0.009 0.000 0.291 133 I C -0.314 175.855 176.117 0.087 0.000 1.031 133 I CA -0.568 60.763 61.300 0.052 0.000 1.293 133 I CB 0.718 38.789 38.000 0.120 0.000 1.403 133 I HN -0.084 nan 8.210 nan 0.000 0.484 134 D N 7.461 127.898 120.400 0.061 0.000 2.485 134 D HA 0.149 4.795 4.640 0.009 0.000 0.221 134 D C -0.768 175.553 176.300 0.034 0.000 1.112 134 D CA -0.354 53.682 54.000 0.059 0.000 0.911 134 D CB 0.280 41.097 40.800 0.030 0.000 1.019 134 D HN 0.211 nan 8.370 nan 0.000 0.516 135 F N 3.378 123.294 119.950 -0.057 0.000 2.396 135 F HA 0.472 5.004 4.527 0.008 0.000 0.343 135 F C 0.018 175.769 175.800 -0.082 0.000 1.104 135 F CA -0.362 57.548 58.000 -0.150 0.000 1.161 135 F CB 0.585 39.417 39.000 -0.280 0.000 1.146 135 F HN 0.150 nan 8.300 nan 0.000 0.522 136 R N 4.949 124.775 120.500 -1.124 0.000 2.538 136 R HA 0.195 4.541 4.340 0.009 0.000 0.292 136 R C -1.201 174.600 176.300 -0.832 0.000 1.008 136 R CA -0.928 54.775 56.100 -0.662 0.000 0.896 136 R CB 2.080 32.168 30.300 -0.354 0.000 1.187 136 R HN 0.698 nan 8.270 nan 0.000 0.440 137 E N 1.561 121.574 120.200 -0.313 0.000 2.313 137 E HA 0.508 4.864 4.350 0.009 0.000 0.272 137 E C -0.069 176.490 176.600 -0.068 0.000 1.038 137 E CA -0.033 56.316 56.400 -0.085 0.000 0.863 137 E CB 1.148 30.964 29.700 0.193 0.000 1.060 137 E HN 0.775 nan 8.360 nan 0.000 0.402 138 G N 3.021 111.804 108.800 -0.028 0.000 2.497 138 G HA2 -0.123 3.843 3.960 0.009 0.000 0.686 138 G HA3 -0.123 3.843 3.960 0.009 0.000 0.686 138 G C -2.811 172.074 174.900 -0.025 0.000 1.288 138 G CA -0.991 44.103 45.100 -0.010 0.000 0.899 138 G HN 0.514 nan 8.290 nan 0.000 0.608 139 P HA 0.344 nan 4.420 nan 0.000 0.263 139 P C 0.893 178.196 177.300 0.005 0.000 1.175 139 P CA 0.999 64.115 63.100 0.027 0.000 0.761 139 P CB 0.892 32.613 31.700 0.035 0.000 0.794 140 A N 3.211 126.049 122.820 0.030 0.000 1.943 140 A HA -0.068 4.257 4.320 0.009 0.000 0.213 140 A C 1.842 179.452 177.584 0.045 0.000 1.181 140 A CA 0.711 52.729 52.037 -0.032 0.000 0.653 140 A CB -1.175 17.716 19.000 -0.182 0.000 0.833 140 A HN 0.495 nan 8.150 nan 0.000 0.451 141 L N 0.541 121.875 121.223 0.184 0.000 2.034 141 L HA -0.138 4.208 4.340 0.009 0.000 0.217 141 L C -0.764 176.140 176.870 0.056 0.000 1.077 141 L CA 2.562 57.493 54.840 0.152 0.000 0.769 141 L CB -1.231 40.890 42.059 0.104 0.000 0.890 141 L HN 0.192 nan 8.230 nan 0.000 0.435 142 P HA -0.064 nan 4.420 nan 0.000 0.217 142 P C 2.019 179.320 177.300 0.002 0.000 1.151 142 P CA 0.933 64.041 63.100 0.014 0.000 0.828 142 P CB 0.085 31.791 31.700 0.010 0.000 0.788 143 V N -0.490 119.417 119.914 -0.012 0.000 2.490 143 V HA -0.178 3.948 4.120 0.009 0.000 0.250 143 V C 2.243 178.321 176.094 -0.027 0.000 1.061 143 V CA 1.405 63.688 62.300 -0.029 0.000 1.064 143 V CB -1.041 30.744 31.823 -0.064 0.000 0.670 143 V HN 0.076 nan 8.190 nan 0.000 0.461 144 L N -0.354 120.855 121.223 -0.024 0.000 2.095 144 L HA -0.048 4.297 4.340 0.009 0.000 0.204 144 L C 2.279 179.142 176.870 -0.012 0.000 1.080 144 L CA 1.754 56.577 54.840 -0.029 0.000 0.759 144 L CB -1.437 40.610 42.059 -0.020 0.000 0.914 144 L HN 0.336 nan 8.230 nan 0.000 0.439 145 D N -0.334 120.068 120.400 0.003 0.000 2.149 145 D HA -0.179 4.466 4.640 0.009 0.000 0.198 145 D C 2.098 178.407 176.300 0.015 0.000 0.990 145 D CA 0.828 54.833 54.000 0.008 0.000 0.839 145 D CB 0.296 41.103 40.800 0.011 0.000 0.948 145 D HN 0.274 nan 8.370 nan 0.000 0.460 146 E N 0.369 120.577 120.200 0.013 0.000 2.028 146 E HA -0.075 4.281 4.350 0.009 0.000 0.191 146 E C 2.305 178.924 176.600 0.031 0.000 0.988 146 E CA 0.394 56.806 56.400 0.020 0.000 0.799 146 E CB -0.299 29.409 29.700 0.013 0.000 0.755 146 E HN 0.334 nan 8.360 nan 0.000 0.447 147 M N 0.232 119.848 119.600 0.027 0.000 2.143 147 M HA -0.201 4.285 4.480 0.009 0.000 0.258 147 M C 2.286 178.626 176.300 0.067 0.000 1.071 147 M CA 1.276 56.603 55.300 0.045 0.000 1.088 147 M CB -0.333 32.294 32.600 0.044 0.000 1.360 147 M HN 0.076 nan 8.290 nan 0.000 0.404 148 I N -0.172 120.420 120.570 0.036 0.000 2.916 148 I HA -0.246 3.929 4.170 0.009 0.000 0.267 148 I C 1.831 178.091 176.117 0.239 0.000 1.263 148 I CA 0.953 62.291 61.300 0.063 0.000 1.471 148 I CB -0.246 37.734 38.000 -0.033 0.000 1.089 148 I HN 0.268 nan 8.210 nan 0.000 0.468 149 K N 0.053 120.532 120.400 0.132 0.000 2.486 149 K HA -0.072 4.253 4.320 0.009 0.000 0.194 149 K C 0.164 176.812 176.600 0.080 0.000 1.033 149 K CA 0.456 56.801 56.287 0.097 0.000 1.004 149 K CB -0.069 32.462 32.500 0.052 0.000 0.798 149 K HN 0.116 nan 8.250 nan 0.000 0.495 150 D N 0.385 120.851 120.400 0.111 0.000 2.462 150 D HA 0.114 4.759 4.640 0.009 0.000 0.245 150 D C 0.699 177.023 176.300 0.041 0.000 1.122 150 D CA -0.013 54.017 54.000 0.048 0.000 0.864 150 D CB 1.320 42.145 40.800 0.042 0.000 1.098 150 D HN 0.121 nan 8.370 nan 0.000 0.541 151 E N 3.374 123.473 120.200 -0.170 0.000 2.393 151 E HA -0.221 4.135 4.350 0.009 0.000 0.201 151 E C 1.381 177.924 176.600 -0.095 0.000 1.025 151 E CA 1.298 57.465 56.400 -0.389 0.000 0.856 151 E CB -0.585 28.893 29.700 -0.369 0.000 0.771 151 E HN 0.577 nan 8.360 nan 0.000 0.526 152 K N -0.181 120.207 120.400 -0.019 0.000 2.288 152 K HA -0.012 4.313 4.320 0.009 0.000 0.201 152 K C 1.625 178.243 176.600 0.031 0.000 1.048 152 K CA 0.833 57.119 56.287 -0.002 0.000 0.956 152 K CB 0.148 32.642 32.500 -0.010 0.000 0.746 152 K HN 0.246 nan 8.250 nan 0.000 0.461 153 N N 0.263 119.027 118.700 0.106 0.000 2.415 153 N HA -0.042 4.704 4.740 0.009 0.000 0.176 153 N C 0.057 175.657 175.510 0.151 0.000 1.042 153 N CA 0.372 53.485 53.050 0.104 0.000 0.902 153 N CB 0.136 38.700 38.487 0.129 0.000 0.986 153 N HN 0.323 nan 8.380 nan 0.000 0.447 154 H N 0.123 119.193 119.070 -0.001 0.000 2.848 154 H HA 0.103 4.665 4.556 0.010 0.000 0.341 154 H C 1.066 176.394 175.328 0.000 0.000 1.060 154 H CA 0.446 56.501 56.048 0.011 0.000 1.444 154 H CB 0.559 30.325 29.762 0.006 0.000 1.446 154 H HN 0.257 nan 8.280 nan 0.000 0.583 155 G N 2.361 111.221 108.800 0.101 0.000 2.225 155 G HA2 -0.370 3.595 3.960 0.009 0.000 0.267 155 G HA3 -0.370 3.595 3.960 0.009 0.000 0.267 155 G C 0.983 175.894 174.900 0.017 0.000 1.024 155 G CA 0.792 45.929 45.100 0.062 0.000 0.784 155 G HN 0.689 nan 8.290 nan 0.000 0.507 156 S N -1.803 113.878 115.700 -0.032 0.000 2.556 156 S HA 0.453 4.928 4.470 0.009 0.000 0.216 156 S C 0.519 174.919 174.600 -0.333 0.000 0.970 156 S CA -0.157 57.928 58.200 -0.191 0.000 0.912 156 S CB 0.320 63.343 63.200 -0.294 0.000 0.790 156 S HN 0.431 nan 8.310 nan 0.000 0.504 157 Y N 1.708 122.002 120.300 -0.010 0.000 2.387 157 Y HA 0.484 5.039 4.550 0.010 0.000 0.336 157 Y C 0.710 176.619 175.900 0.016 0.000 1.067 157 Y CA -1.111 56.984 58.100 -0.008 0.000 1.114 157 Y CB 1.235 39.670 38.460 -0.041 0.000 1.208 157 Y HN -0.014 nan 8.280 nan 0.000 0.458 158 D N 1.388 121.906 120.400 0.196 0.000 2.213 158 D HA -0.029 4.617 4.640 0.009 0.000 0.205 158 D C -0.496 175.953 176.300 0.248 0.000 0.961 158 D CA 1.350 55.448 54.000 0.164 0.000 0.853 158 D CB 0.411 41.285 40.800 0.122 0.000 0.967 158 D HN 0.310 nan 8.370 nan 0.000 0.496 159 F N 0.215 120.204 119.950 0.066 0.000 2.628 159 F HA 0.454 4.985 4.527 0.007 0.000 0.309 159 F C -1.964 173.832 175.800 -0.007 0.000 1.108 159 F CA -0.988 57.023 58.000 0.019 0.000 0.971 159 F CB 1.390 40.383 39.000 -0.012 0.000 1.279 159 F HN -0.336 nan 8.300 nan 0.000 0.441 160 I N 5.439 125.444 120.570 -0.941 0.000 2.619 160 I HA 0.399 4.575 4.170 0.009 0.000 0.292 160 I C -1.826 173.692 176.117 -0.998 0.000 1.100 160 I CA -0.786 60.045 61.300 -0.781 0.000 1.043 160 I CB 2.365 40.038 38.000 -0.545 0.000 1.239 160 I HN 0.515 nan 8.210 nan 0.000 0.420 161 F N 6.332 125.774 119.950 -0.847 0.000 2.529 161 F HA 0.694 5.224 4.527 0.005 0.000 0.320 161 F C -0.974 174.550 175.800 -0.460 0.000 1.118 161 F CA -0.763 56.872 58.000 -0.608 0.000 0.915 161 F CB 1.711 40.549 39.000 -0.269 0.000 1.161 161 F HN 0.015 nan 8.300 nan 0.000 0.445 162 V N 4.664 123.942 119.914 -1.060 0.000 2.444 162 V HA 0.387 4.513 4.120 0.009 0.000 0.294 162 V C -1.141 174.472 176.094 -0.801 0.000 1.022 162 V CA -0.575 61.199 62.300 -0.876 0.000 0.850 162 V CB 1.544 32.797 31.823 -0.949 0.000 0.992 162 V HN 0.667 nan 8.190 nan 0.000 0.426 163 D N 3.190 123.346 120.400 -0.406 0.000 2.968 163 D HA 0.620 5.265 4.640 0.009 0.000 0.301 163 D C 0.025 176.364 176.300 0.066 0.000 1.226 163 D CA 0.266 54.211 54.000 -0.092 0.000 0.746 163 D CB 1.015 41.779 40.800 -0.060 0.000 1.278 163 D HN 0.681 nan 8.370 nan 0.000 0.544 164 A N 0.454 123.393 122.820 0.197 0.000 3.521 164 A HA 0.536 4.862 4.320 0.009 0.000 0.181 164 A C 1.194 178.879 177.584 0.168 0.000 1.386 164 A CA 0.328 52.480 52.037 0.191 0.000 0.873 164 A CB 0.004 19.133 19.000 0.216 0.000 1.634 164 A HN 0.236 nan 8.150 nan 0.000 0.551 165 D N -1.469 118.991 120.400 0.101 0.000 2.303 165 D HA -0.271 4.374 4.640 0.009 0.000 0.190 165 D C 0.975 177.056 176.300 -0.366 0.000 1.011 165 D CA 2.518 56.463 54.000 -0.092 0.000 0.860 165 D CB -0.091 40.686 40.800 -0.038 0.000 0.961 165 D HN 0.577 nan 8.370 nan 0.000 0.453 166 K N -2.468 117.704 120.400 -0.381 0.000 2.424 166 K HA -0.136 4.190 4.320 0.009 0.000 0.435 166 K C 0.510 176.731 176.600 -0.631 0.000 0.370 166 K CA 1.423 57.178 56.287 -0.887 0.000 1.929 166 K CB -1.857 30.071 32.500 -0.953 0.000 0.580 166 K HN 0.378 nan 8.250 nan 0.000 0.358 167 D N 0.445 120.468 120.400 -0.628 0.000 2.378 167 D HA -0.018 4.628 4.640 0.009 0.000 0.227 167 D C 0.475 176.464 176.300 -0.518 0.000 1.012 167 D CA 0.647 54.025 54.000 -1.037 0.000 0.905 167 D CB -0.013 39.994 40.800 -1.321 0.000 0.895 167 D HN 0.318 nan 8.370 nan 0.000 0.532 168 N N -0.731 117.776 118.700 -0.322 0.000 2.159 168 N HA -0.017 4.729 4.740 0.009 0.000 0.217 168 N C 0.875 176.183 175.510 -0.337 0.000 1.223 168 N CA -0.298 52.514 53.050 -0.396 0.000 0.896 168 N CB 0.033 38.153 38.487 -0.612 0.000 1.064 168 N HN 0.066 nan 8.380 nan 0.000 0.518 169 Y N 1.679 121.840 120.300 -0.232 0.000 2.081 169 Y HA -0.138 4.416 4.550 0.008 0.000 0.280 169 Y C 2.233 178.090 175.900 -0.071 0.000 1.163 169 Y CA 0.703 58.790 58.100 -0.023 0.000 1.135 169 Y CB -0.533 37.870 38.460 -0.095 0.000 0.970 169 Y HN 0.023 nan 8.280 nan 0.000 0.498 170 L N 0.672 121.913 121.223 0.031 0.000 2.012 170 L HA -0.253 4.092 4.340 0.009 0.000 0.210 170 L C 1.902 178.785 176.870 0.022 0.000 1.073 170 L CA 1.763 56.601 54.840 -0.002 0.000 0.748 170 L CB -1.372 40.674 42.059 -0.022 0.000 0.891 170 L HN 0.325 nan 8.230 nan 0.000 0.431 171 N N -0.920 117.734 118.700 -0.077 0.000 2.069 171 N HA -0.246 4.499 4.740 0.009 0.000 0.191 171 N C 1.838 177.340 175.510 -0.012 0.000 1.031 171 N CA 1.449 54.440 53.050 -0.099 0.000 0.852 171 N CB -0.544 37.806 38.487 -0.229 0.000 1.018 171 N HN 0.313 nan 8.380 nan 0.000 0.423 172 Y N 0.939 121.264 120.300 0.042 0.000 2.128 172 Y HA -0.188 4.367 4.550 0.008 0.000 0.284 172 Y C 2.631 178.559 175.900 0.046 0.000 1.154 172 Y CA 1.102 59.213 58.100 0.019 0.000 1.149 172 Y CB -1.262 37.202 38.460 0.006 0.000 0.976 172 Y HN 0.309 nan 8.280 nan 0.000 0.505 173 H N 0.616 119.798 119.070 0.186 0.000 2.352 173 H HA -0.117 4.445 4.556 0.011 0.000 0.299 173 H C 1.960 177.324 175.328 0.059 0.000 1.097 173 H CA 1.887 58.014 56.048 0.132 0.000 1.311 173 H CB 0.107 29.892 29.762 0.038 0.000 1.377 173 H HN -0.051 nan 8.280 nan 0.000 0.504 174 K N 0.376 120.778 120.400 0.003 0.000 2.160 174 K HA -0.116 4.209 4.320 0.009 0.000 0.206 174 K C 2.083 178.627 176.600 -0.092 0.000 1.047 174 K CA 1.227 57.480 56.287 -0.056 0.000 0.930 174 K CB -0.002 32.495 32.500 -0.005 0.000 0.720 174 K HN 0.470 nan 8.250 nan 0.000 0.450 175 R N -0.087 120.375 120.500 -0.064 0.000 2.051 175 R HA 0.111 4.456 4.340 0.009 0.000 0.218 175 R C 2.285 178.507 176.300 -0.130 0.000 1.188 175 R CA -0.018 56.034 56.100 -0.081 0.000 0.992 175 R CB -1.067 29.213 30.300 -0.033 0.000 0.883 175 R HN 0.019 nan 8.270 nan 0.000 0.444 176 L N 1.885 123.040 121.223 -0.112 0.000 2.085 176 L HA -0.219 4.126 4.340 0.009 0.000 0.218 176 L C 2.445 179.222 176.870 -0.156 0.000 1.080 176 L CA 1.362 56.116 54.840 -0.143 0.000 0.776 176 L CB -1.102 40.896 42.059 -0.102 0.000 0.891 176 L HN 0.157 nan 8.230 nan 0.000 0.437 177 I N -0.352 120.079 120.570 -0.232 0.000 2.530 177 I HA -0.266 3.910 4.170 0.009 0.000 0.257 177 I C 1.924 177.971 176.117 -0.116 0.000 1.179 177 I CA 1.511 62.691 61.300 -0.200 0.000 1.440 177 I CB -0.433 37.370 38.000 -0.328 0.000 1.087 177 I HN 0.288 nan 8.210 nan 0.000 0.440 178 D N -0.661 119.654 120.400 -0.141 0.000 2.271 178 D HA 0.020 4.666 4.640 0.009 0.000 0.206 178 D C 1.976 178.181 176.300 -0.158 0.000 0.967 178 D CA 0.533 54.442 54.000 -0.151 0.000 0.867 178 D CB 0.186 40.827 40.800 -0.265 0.000 0.960 178 D HN 0.238 nan 8.370 nan 0.000 0.509 179 L N 0.894 122.043 121.223 -0.123 0.000 2.341 179 L HA 0.050 4.395 4.340 0.009 0.000 0.214 179 L C 0.820 177.769 176.870 0.131 0.000 1.115 179 L CA 0.565 55.413 54.840 0.013 0.000 0.820 179 L CB -0.731 41.353 42.059 0.042 0.000 0.944 179 L HN -0.185 nan 8.230 nan 0.000 0.452 180 V N 0.438 120.381 119.914 0.048 0.000 2.775 180 V HA 0.127 4.253 4.120 0.009 0.000 0.299 180 V C 0.730 176.864 176.094 0.066 0.000 1.062 180 V CA -1.226 61.117 62.300 0.071 0.000 1.063 180 V CB 0.136 31.974 31.823 0.024 0.000 0.994 180 V HN 0.380 nan 8.190 nan 0.000 0.483 181 K N 2.471 122.916 120.400 0.075 0.000 2.202 181 K HA 0.476 4.802 4.320 0.009 0.000 0.264 181 K C -0.596 176.035 176.600 0.051 0.000 1.010 181 K CA -0.712 55.608 56.287 0.054 0.000 0.940 181 K CB 1.184 33.712 32.500 0.046 0.000 0.983 181 K HN 0.348 nan 8.250 nan 0.000 0.475 182 V N 2.526 122.466 119.914 0.043 0.000 2.485 182 V HA 0.158 4.284 4.120 0.009 0.000 0.287 182 V C 1.378 177.499 176.094 0.044 0.000 1.022 182 V CA 1.729 64.054 62.300 0.042 0.000 1.067 182 V CB -0.011 31.833 31.823 0.036 0.000 0.967 182 V HN 1.146 nan 8.190 nan 0.000 0.479 183 G N 3.909 112.739 108.800 0.050 0.000 2.194 183 G HA2 -0.147 3.818 3.960 0.009 0.000 0.236 183 G HA3 -0.147 3.818 3.960 0.009 0.000 0.236 183 G C 0.544 175.483 174.900 0.064 0.000 0.987 183 G CA -0.097 45.034 45.100 0.052 0.000 0.635 183 G HN 1.288 nan 8.290 nan 0.000 0.520 184 G N -0.977 107.865 108.800 0.071 0.000 2.562 184 G HA2 0.646 4.612 3.960 0.009 0.000 0.275 184 G HA3 0.646 4.612 3.960 0.009 0.000 0.275 184 G C -0.126 174.837 174.900 0.106 0.000 1.196 184 G CA 0.317 45.472 45.100 0.092 0.000 0.908 184 G HN 1.458 nan 8.290 nan 0.000 0.524 185 V N 0.807 120.809 119.914 0.146 0.000 2.656 185 V HA 0.724 4.849 4.120 0.009 0.000 0.307 185 V C -0.586 175.541 176.094 0.055 0.000 1.051 185 V CA -1.005 61.390 62.300 0.159 0.000 0.893 185 V CB 1.341 33.316 31.823 0.254 0.000 0.999 185 V HN 0.572 nan 8.190 nan 0.000 0.426 186 I N 5.575 126.138 120.570 -0.011 0.000 2.460 186 I HA 0.751 4.927 4.170 0.009 0.000 0.298 186 I C 0.634 176.638 176.117 -0.188 0.000 0.989 186 I CA -0.475 60.690 61.300 -0.225 0.000 1.173 186 I CB 2.046 39.938 38.000 -0.179 0.000 1.338 186 I HN 0.808 nan 8.210 nan 0.000 0.456 187 G N 4.711 113.293 108.800 -0.362 0.000 2.609 187 G HA2 0.599 4.565 3.960 0.009 0.000 0.308 187 G HA3 0.599 4.565 3.960 0.009 0.000 0.308 187 G C -1.636 172.932 174.900 -0.554 0.000 1.369 187 G CA -0.265 44.776 45.100 -0.097 0.000 0.958 187 G HN 0.366 nan 8.290 nan 0.000 0.499 188 Y N 1.355 121.594 120.300 -0.101 0.000 2.331 188 Y HA 0.360 4.914 4.550 0.007 0.000 0.338 188 Y C 0.318 176.190 175.900 -0.046 0.000 0.992 188 Y CA -0.693 57.275 58.100 -0.219 0.000 1.121 188 Y CB 1.976 40.383 38.460 -0.089 0.000 1.184 188 Y HN 0.513 nan 8.280 nan 0.000 0.469 189 D N 1.344 121.733 120.400 -0.018 0.000 2.294 189 D HA 0.220 4.865 4.640 0.009 0.000 0.250 189 D C -0.307 176.152 176.300 0.266 0.000 1.058 189 D CA -0.134 53.945 54.000 0.132 0.000 0.950 189 D CB 0.537 41.348 40.800 0.018 0.000 1.158 189 D HN 0.639 nan 8.370 nan 0.000 0.453 190 N N 0.001 118.847 118.700 0.244 0.000 2.776 190 N HA -0.198 4.548 4.740 0.009 0.000 0.249 190 N C 0.182 175.837 175.510 0.242 0.000 1.111 190 N CA 1.030 54.243 53.050 0.271 0.000 0.711 190 N CB -1.579 37.109 38.487 0.336 0.000 1.065 190 N HN 0.472 nan 8.380 nan 0.000 0.556 191 T N -3.096 111.574 114.554 0.193 0.000 3.194 191 T HA 0.179 4.534 4.350 0.009 0.000 0.251 191 T C 0.980 175.758 174.700 0.130 0.000 1.132 191 T CA 0.234 62.414 62.100 0.134 0.000 1.028 191 T CB 0.131 69.075 68.868 0.127 0.000 0.976 191 T HN 0.397 nan 8.240 nan 0.000 0.535 192 L N -0.946 120.380 121.223 0.171 0.000 2.766 192 L HA 0.371 4.717 4.340 0.009 0.000 0.242 192 L C 0.704 177.709 176.870 0.225 0.000 1.136 192 L CA -0.678 54.249 54.840 0.146 0.000 0.933 192 L CB -0.139 41.976 42.059 0.094 0.000 1.241 192 L HN 0.481 nan 8.230 nan 0.000 0.522 193 W N 2.951 124.251 121.300 -0.001 0.000 7.545 193 W HA -0.437 4.231 4.660 0.013 0.000 0.407 193 W C 1.097 177.621 176.519 0.009 0.000 1.525 193 W CA 0.779 58.123 57.345 -0.002 0.000 1.211 193 W CB -0.604 28.850 29.460 -0.010 0.000 2.699 193 W HN 0.621 nan 8.180 nan 0.000 1.698 194 N N -0.705 117.971 118.700 -0.040 0.000 2.289 194 N HA -0.222 4.523 4.740 0.009 0.000 0.225 194 N C 0.082 175.562 175.510 -0.050 0.000 0.871 194 N CA 2.755 55.735 53.050 -0.116 0.000 2.759 194 N CB -1.376 36.951 38.487 -0.266 0.000 0.818 194 N HN 0.586 nan 8.380 nan 0.000 0.471 195 G N -1.578 107.215 108.800 -0.013 0.000 2.552 195 G HA2 0.491 4.457 3.960 0.009 0.000 0.288 195 G HA3 0.491 4.457 3.960 0.009 0.000 0.288 195 G C -0.135 174.814 174.900 0.082 0.000 1.358 195 G CA 0.614 45.728 45.100 0.023 0.000 1.305 195 G HN 0.660 nan 8.290 nan 0.000 0.602 196 S N -0.175 115.573 115.700 0.080 0.000 3.009 196 S HA 0.205 4.681 4.470 0.009 0.000 0.254 196 S C 0.758 175.382 174.600 0.039 0.000 1.004 196 S CA 0.434 58.683 58.200 0.081 0.000 1.119 196 S CB 0.326 63.584 63.200 0.097 0.000 1.075 196 S HN 1.529 nan 8.310 nan 0.000 0.618 197 V N -1.720 118.212 119.914 0.029 0.000 2.991 197 V HA 0.562 4.687 4.120 0.009 0.000 0.355 197 V C 0.296 176.397 176.094 0.012 0.000 1.384 197 V CA -0.500 61.809 62.300 0.015 0.000 1.171 197 V CB -0.005 31.826 31.823 0.013 0.000 1.190 197 V HN 0.297 nan 8.190 nan 0.000 0.540 198 V N 2.542 122.466 119.914 0.016 0.000 2.555 198 V HA 0.760 4.885 4.120 0.009 0.000 0.286 198 V C 1.168 177.266 176.094 0.007 0.000 1.044 198 V CA 0.375 62.682 62.300 0.011 0.000 1.026 198 V CB 0.933 32.766 31.823 0.016 0.000 0.981 198 V HN 0.956 nan 8.190 nan 0.000 0.480 199 A N 7.946 130.768 122.820 0.003 0.000 2.584 199 A HA 0.244 4.569 4.320 0.009 0.000 0.239 199 A C -1.232 176.352 177.584 0.001 0.000 1.043 199 A CA -0.116 51.921 52.037 0.001 0.000 0.756 199 A CB -0.454 18.546 19.000 -0.000 0.000 0.963 199 A HN 0.870 nan 8.150 nan 0.000 0.511 200 P HA -0.165 nan 4.420 nan 0.000 0.215 200 P C -1.047 176.252 177.300 -0.003 0.000 1.157 200 P CA 1.772 64.870 63.100 -0.004 0.000 0.874 200 P CB -0.736 30.959 31.700 -0.008 0.000 0.790 201 P HA -0.147 nan 4.420 nan 0.000 0.219 201 P C 0.210 177.510 177.300 0.000 0.000 1.146 201 P CA 1.112 64.211 63.100 -0.002 0.000 0.808 201 P CB -0.585 31.113 31.700 -0.002 0.000 0.779 202 D N 0.293 120.694 120.400 0.001 0.000 2.426 202 D HA 0.149 4.794 4.640 0.009 0.000 0.271 202 D C 1.454 177.758 176.300 0.006 0.000 1.376 202 D CA 0.171 54.173 54.000 0.003 0.000 1.149 202 D CB 0.062 40.864 40.800 0.004 0.000 1.118 202 D HN 0.042 nan 8.370 nan 0.000 0.529 203 A N 4.998 127.821 122.820 0.006 0.000 1.940 203 A HA -0.058 4.268 4.320 0.009 0.000 0.219 203 A C -0.436 177.156 177.584 0.013 0.000 1.176 203 A CA 0.360 52.402 52.037 0.009 0.000 0.631 203 A CB -1.185 17.819 19.000 0.007 0.000 0.814 203 A HN 0.546 nan 8.150 nan 0.000 0.446 204 P HA -0.036 nan 4.420 nan 0.000 0.236 204 P C -0.840 176.469 177.300 0.015 0.000 1.333 204 P CA 0.897 64.003 63.100 0.010 0.000 0.806 204 P CB -0.597 31.105 31.700 0.004 0.000 1.619 205 L N 0.265 121.503 121.223 0.026 0.000 2.343 205 L HA 0.342 4.687 4.340 0.009 0.000 0.278 205 L C 0.799 177.704 176.870 0.059 0.000 0.996 205 L CA -0.955 53.910 54.840 0.041 0.000 0.831 205 L CB 1.669 43.759 42.059 0.051 0.000 1.232 205 L HN -0.070 nan 8.230 nan 0.000 0.413 206 R N 2.740 123.281 120.500 0.070 0.000 2.640 206 R HA 0.035 4.380 4.340 0.009 0.000 0.270 206 R C 0.778 177.160 176.300 0.137 0.000 1.024 206 R CA -0.480 55.676 56.100 0.093 0.000 1.085 206 R CB 0.774 31.134 30.300 0.101 0.000 0.963 206 R HN 0.469 nan 8.270 nan 0.000 0.426 207 K N 1.949 122.420 120.400 0.119 0.000 2.228 207 K HA -0.245 4.080 4.320 0.009 0.000 0.205 207 K C 1.755 178.466 176.600 0.185 0.000 1.045 207 K CA 1.724 58.084 56.287 0.121 0.000 0.931 207 K CB -0.286 32.259 32.500 0.075 0.000 0.727 207 K HN 0.615 nan 8.250 nan 0.000 0.458 208 Y N 1.083 121.446 120.300 0.104 0.000 2.220 208 Y HA -0.193 4.360 4.550 0.006 0.000 0.291 208 Y C 2.132 178.264 175.900 0.387 0.000 1.129 208 Y CA 1.451 59.662 58.100 0.184 0.000 1.161 208 Y CB -0.146 38.402 38.460 0.147 0.000 0.997 208 Y HN -0.111 nan 8.280 nan 0.000 0.522 209 V N 0.729 120.882 119.914 0.399 0.000 2.488 209 V HA -0.128 3.997 4.120 0.009 0.000 0.246 209 V C 2.373 178.742 176.094 0.460 0.000 1.046 209 V CA 2.056 64.633 62.300 0.462 0.000 1.053 209 V CB -0.797 31.105 31.823 0.133 0.000 0.679 209 V HN 0.471 nan 8.190 nan 0.000 0.458 210 R N -1.239 119.414 120.500 0.255 0.000 2.120 210 R HA -0.208 4.138 4.340 0.009 0.000 0.234 210 R C 2.260 178.625 176.300 0.109 0.000 1.123 210 R CA 2.086 58.283 56.100 0.163 0.000 0.975 210 R CB -0.720 29.642 30.300 0.104 0.000 0.866 210 R HN 0.729 nan 8.270 nan 0.000 0.446 211 Y N -0.008 120.272 120.300 -0.034 0.000 2.163 211 Y HA -0.228 4.326 4.550 0.008 0.000 0.288 211 Y C 1.225 177.008 175.900 -0.196 0.000 1.136 211 Y CA 1.745 59.736 58.100 -0.181 0.000 1.147 211 Y CB -0.249 38.008 38.460 -0.338 0.000 0.987 211 Y HN 0.061 nan 8.280 nan 0.000 0.509 212 Y N 0.098 120.365 120.300 -0.054 0.000 2.475 212 Y HA 0.040 4.595 4.550 0.008 0.000 0.289 212 Y C 2.611 178.241 175.900 -0.450 0.000 1.121 212 Y CA 0.946 58.873 58.100 -0.288 0.000 1.257 212 Y CB -0.497 37.641 38.460 -0.537 0.000 1.026 212 Y HN 0.065 nan 8.280 nan 0.000 0.555 213 R N 0.894 121.316 120.500 -0.130 0.000 2.117 213 R HA -0.217 4.128 4.340 0.009 0.000 0.243 213 R C 0.994 177.184 176.300 -0.185 0.000 1.143 213 R CA 2.281 58.322 56.100 -0.097 0.000 0.968 213 R CB -0.268 30.133 30.300 0.170 0.000 0.863 213 R HN 0.279 nan 8.270 nan 0.000 0.444 214 D N -0.080 120.156 120.400 -0.272 0.000 2.084 214 D HA -0.157 4.488 4.640 0.009 0.000 0.194 214 D C 1.702 177.744 176.300 -0.431 0.000 0.990 214 D CA 1.530 55.293 54.000 -0.394 0.000 0.826 214 D CB -0.471 39.968 40.800 -0.601 0.000 0.971 214 D HN 0.212 nan 8.370 nan 0.000 0.453 215 F N 0.588 120.338 119.950 -0.333 0.000 2.126 215 F HA -0.174 4.357 4.527 0.007 0.000 0.299 215 F C 2.494 178.097 175.800 -0.328 0.000 1.096 215 F CA 0.634 58.439 58.000 -0.324 0.000 1.255 215 F CB -0.862 37.924 39.000 -0.357 0.000 0.997 215 F HN -0.125 nan 8.300 nan 0.000 0.479 216 V N 0.145 119.929 119.914 -0.216 0.000 2.343 216 V HA -0.278 3.847 4.120 0.009 0.000 0.247 216 V C 2.388 178.388 176.094 -0.155 0.000 1.051 216 V CA 1.546 63.695 62.300 -0.252 0.000 1.036 216 V CB -0.747 30.875 31.823 -0.335 0.000 0.654 216 V HN 0.322 nan 8.190 nan 0.000 0.451 217 L N -0.262 120.875 121.223 -0.144 0.000 2.046 217 L HA -0.201 4.144 4.340 0.009 0.000 0.208 217 L C 2.634 179.433 176.870 -0.118 0.000 1.077 217 L CA 1.862 56.636 54.840 -0.110 0.000 0.747 217 L CB -0.535 41.459 42.059 -0.109 0.000 0.896 217 L HN 0.418 nan 8.230 nan 0.000 0.432 218 E N 0.268 120.379 120.200 -0.147 0.000 2.077 218 E HA -0.244 4.112 4.350 0.009 0.000 0.193 218 E C 2.261 178.791 176.600 -0.117 0.000 0.989 218 E CA 0.927 57.247 56.400 -0.133 0.000 0.800 218 E CB 0.018 29.625 29.700 -0.154 0.000 0.746 218 E HN 0.339 nan 8.360 nan 0.000 0.452 219 L N 1.513 122.661 121.223 -0.125 0.000 2.046 219 L HA -0.191 4.155 4.340 0.009 0.000 0.208 219 L C 1.628 178.400 176.870 -0.163 0.000 1.077 219 L CA 1.763 56.511 54.840 -0.154 0.000 0.747 219 L CB -0.993 40.973 42.059 -0.155 0.000 0.896 219 L HN 0.167 nan 8.230 nan 0.000 0.432 220 N N 0.760 119.388 118.700 -0.120 0.000 2.120 220 N HA -0.189 4.556 4.740 0.009 0.000 0.188 220 N C 1.761 177.222 175.510 -0.083 0.000 1.024 220 N CA 1.379 54.374 53.050 -0.091 0.000 0.852 220 N CB -0.158 38.296 38.487 -0.055 0.000 1.003 220 N HN 0.439 nan 8.380 nan 0.000 0.424 221 K N 0.928 121.280 120.400 -0.079 0.000 2.026 221 K HA 0.017 4.342 4.320 0.009 0.000 0.208 221 K C 2.163 178.721 176.600 -0.070 0.000 1.048 221 K CA 1.217 57.465 56.287 -0.064 0.000 0.929 221 K CB -0.184 32.278 32.500 -0.063 0.000 0.713 221 K HN 0.104 nan 8.250 nan 0.000 0.439 222 A N 1.283 124.048 122.820 -0.091 0.000 1.873 222 A HA -0.202 4.124 4.320 0.009 0.000 0.218 222 A C 2.088 179.605 177.584 -0.113 0.000 1.193 222 A CA 1.536 53.517 52.037 -0.093 0.000 0.629 222 A CB -0.661 18.270 19.000 -0.114 0.000 0.826 222 A HN 0.151 nan 8.150 nan 0.000 0.447 223 L N -0.641 120.479 121.223 -0.171 0.000 2.141 223 L HA -0.059 4.286 4.340 0.009 0.000 0.209 223 L C 2.854 179.679 176.870 -0.074 0.000 1.094 223 L CA 1.716 56.448 54.840 -0.180 0.000 0.763 223 L CB -0.689 41.235 42.059 -0.225 0.000 0.908 223 L HN 0.401 nan 8.230 nan 0.000 0.437 224 A N -1.771 121.015 122.820 -0.055 0.000 2.066 224 A HA -0.045 4.281 4.320 0.009 0.000 0.218 224 A C 2.024 179.600 177.584 -0.013 0.000 1.157 224 A CA 1.433 53.455 52.037 -0.024 0.000 0.670 224 A CB -0.328 18.658 19.000 -0.023 0.000 0.804 224 A HN 0.224 nan 8.150 nan 0.000 0.453 225 V N 0.200 120.103 119.914 -0.019 0.000 3.578 225 V HA 0.035 4.161 4.120 0.009 0.000 0.290 225 V C 0.285 176.384 176.094 0.008 0.000 1.376 225 V CA -0.063 62.234 62.300 -0.006 0.000 1.083 225 V CB -0.123 31.693 31.823 -0.012 0.000 0.911 225 V HN 0.436 nan 8.190 nan 0.000 0.433 226 D N 1.876 122.284 120.400 0.014 0.000 2.389 226 D HA 0.052 4.698 4.640 0.009 0.000 0.263 226 D C -1.493 174.839 176.300 0.053 0.000 1.255 226 D CA -1.300 52.729 54.000 0.049 0.000 0.914 226 D CB 1.892 42.744 40.800 0.087 0.000 1.116 226 D HN 0.163 nan 8.370 nan 0.000 0.502 227 P HA -0.055 nan 4.420 nan 0.000 0.222 227 P C 0.881 178.210 177.300 0.049 0.000 1.147 227 P CA 0.844 63.969 63.100 0.041 0.000 0.790 227 P CB 0.288 32.008 31.700 0.033 0.000 0.780 228 R N -0.774 119.764 120.500 0.064 0.000 2.297 228 R HA 0.210 4.555 4.340 0.009 0.000 0.197 228 R C 1.229 177.578 176.300 0.081 0.000 0.943 228 R CA 0.286 56.425 56.100 0.066 0.000 1.038 228 R CB -0.250 30.086 30.300 0.060 0.000 0.957 228 R HN 0.343 nan 8.270 nan 0.000 0.484 229 I N -3.943 116.682 120.570 0.093 0.000 3.294 229 I HA 0.376 4.551 4.170 0.009 0.000 0.311 229 I C 0.319 176.483 176.117 0.078 0.000 1.111 229 I CA -1.017 60.343 61.300 0.100 0.000 0.976 229 I CB 1.821 39.905 38.000 0.142 0.000 1.260 229 I HN -0.285 nan 8.210 nan 0.000 0.474 230 E N 1.345 121.594 120.200 0.081 0.000 2.279 230 E HA 0.304 4.659 4.350 0.009 0.000 0.199 230 E C 0.555 177.197 176.600 0.070 0.000 0.893 230 E CA 0.626 57.068 56.400 0.069 0.000 0.978 230 E CB 0.977 30.718 29.700 0.068 0.000 0.964 230 E HN 0.776 nan 8.360 nan 0.000 0.486 231 I N -0.885 119.737 120.570 0.088 0.000 9.119 231 I HA -0.260 3.916 4.170 0.009 0.000 0.126 231 I C -0.918 175.249 176.117 0.084 0.000 1.866 231 I CA -0.005 61.350 61.300 0.092 0.000 2.042 231 I CB -0.664 37.378 38.000 0.070 0.000 3.955 231 I HN 0.312 nan 8.210 nan 0.000 0.171 232 C N 7.430 126.787 119.300 0.096 0.000 2.947 232 C HA 0.646 5.111 4.460 0.009 0.000 0.401 232 C C -0.315 174.727 174.990 0.087 0.000 1.019 232 C CA -0.652 58.417 59.018 0.085 0.000 1.230 232 C CB 0.994 28.792 27.740 0.097 0.000 1.644 232 C HN 0.836 nan 8.230 nan 0.000 0.523 233 M N 6.391 126.029 119.600 0.063 0.000 2.063 233 M HA 0.438 4.923 4.480 0.009 0.000 0.348 233 M C -0.745 175.574 176.300 0.032 0.000 1.180 233 M CA 0.007 55.342 55.300 0.057 0.000 1.059 233 M CB 0.933 33.562 32.600 0.049 0.000 1.544 233 M HN 0.524 nan 8.290 nan 0.000 0.447 234 L N 6.330 127.559 121.223 0.010 0.000 2.295 234 L HA 0.460 4.806 4.340 0.009 0.000 0.285 234 L C -1.713 175.130 176.870 -0.044 0.000 1.035 234 L CA -1.693 53.115 54.840 -0.053 0.000 0.806 234 L CB 1.330 43.277 42.059 -0.188 0.000 1.214 234 L HN 0.440 nan 8.230 nan 0.000 0.426 235 P HA 0.101 nan 4.420 nan 0.000 0.218 235 P C -0.657 176.640 177.300 -0.006 0.000 1.793 235 P CA 0.013 63.112 63.100 -0.002 0.000 0.941 235 P CB 0.173 31.879 31.700 0.011 0.000 1.919 236 V N 0.841 120.731 119.914 -0.040 0.000 2.384 236 V HA 0.573 4.698 4.120 0.009 0.000 0.287 236 V C 1.218 177.353 176.094 0.069 0.000 1.020 236 V CA 0.643 62.927 62.300 -0.027 0.000 0.850 236 V CB 0.763 32.450 31.823 -0.226 0.000 0.987 236 V HN 0.686 nan 8.190 nan 0.000 0.436 237 G N 5.246 114.130 108.800 0.140 0.000 2.561 237 G HA2 -0.327 3.639 3.960 0.009 0.000 0.289 237 G HA3 -0.327 3.639 3.960 0.009 0.000 0.289 237 G C 0.396 175.346 174.900 0.083 0.000 1.169 237 G CA 0.685 45.873 45.100 0.147 0.000 0.980 237 G HN 0.776 nan 8.290 nan 0.000 0.550 238 D N 2.246 122.709 120.400 0.106 0.000 2.427 238 D HA 0.495 5.140 4.640 0.009 0.000 0.224 238 D C 0.775 177.150 176.300 0.125 0.000 1.157 238 D CA 1.808 55.862 54.000 0.090 0.000 0.828 238 D CB -0.621 40.242 40.800 0.105 0.000 0.974 238 D HN 1.937 nan 8.370 nan 0.000 0.498 239 G N 0.659 109.525 108.800 0.111 0.000 3.338 239 G HA2 -0.131 3.834 3.960 0.009 0.000 0.686 239 G HA3 -0.131 3.834 3.960 0.009 0.000 0.686 239 G C -0.641 174.348 174.900 0.148 0.000 1.053 239 G CA -0.590 44.575 45.100 0.108 0.000 0.852 239 G HN 0.210 nan 8.290 nan 0.000 0.545 240 I N 1.820 122.467 120.570 0.128 0.000 2.466 240 I HA 0.417 4.592 4.170 0.009 0.000 0.289 240 I C 0.253 176.479 176.117 0.180 0.000 1.026 240 I CA -0.804 60.614 61.300 0.197 0.000 1.078 240 I CB 2.498 40.650 38.000 0.254 0.000 1.249 240 I HN 0.425 nan 8.210 nan 0.000 0.429 241 T N 6.626 121.313 114.554 0.222 0.000 2.753 241 T HA 0.434 4.789 4.350 0.009 0.000 0.297 241 T C 0.084 174.935 174.700 0.253 0.000 0.981 241 T CA -0.334 61.891 62.100 0.208 0.000 0.956 241 T CB 0.407 69.390 68.868 0.191 0.000 0.936 241 T HN 0.174 nan 8.240 nan 0.000 0.463 242 I N 3.629 124.340 120.570 0.236 0.000 2.352 242 I HA 0.243 4.419 4.170 0.009 0.000 0.290 242 I C 0.364 176.603 176.117 0.202 0.000 1.036 242 I CA -0.562 60.891 61.300 0.255 0.000 1.336 242 I CB 0.292 38.465 38.000 0.289 0.000 1.407 242 I HN 0.658 nan 8.210 nan 0.000 0.497 243 C N 6.589 126.006 119.300 0.195 0.000 2.355 243 C HA 0.567 5.033 4.460 0.009 0.000 0.332 243 C C 0.719 175.798 174.990 0.149 0.000 1.255 243 C CA -0.900 58.222 59.018 0.174 0.000 1.792 243 C CB 1.471 29.343 27.740 0.220 0.000 2.300 243 C HN 0.730 nan 8.230 nan 0.000 0.515 244 R N 2.180 122.756 120.500 0.127 0.000 2.393 244 R HA 0.399 4.744 4.340 0.009 0.000 0.315 244 R C -0.200 176.158 176.300 0.096 0.000 0.952 244 R CA -0.461 55.704 56.100 0.108 0.000 0.842 244 R CB 0.676 31.032 30.300 0.093 0.000 1.163 244 R HN 0.853 nan 8.270 nan 0.000 0.450 245 R N 5.371 125.923 120.500 0.088 0.000 2.401 245 R HA 0.093 4.439 4.340 0.009 0.000 0.299 245 R C 0.982 177.318 176.300 0.061 0.000 1.064 245 R CA 0.151 56.296 56.100 0.075 0.000 1.000 245 R CB 0.441 30.777 30.300 0.061 0.000 0.973 245 R HN 0.799 nan 8.270 nan 0.000 0.438 246 I N 1.065 121.669 120.570 0.057 0.000 3.939 246 I HA 0.208 4.383 4.170 0.009 0.000 0.313 246 I C 0.026 176.167 176.117 0.040 0.000 1.274 246 I CA -0.081 61.247 61.300 0.047 0.000 1.301 246 I CB 0.128 38.156 38.000 0.046 0.000 1.105 246 I HN 0.462 nan 8.210 nan 0.000 0.427 247 K N 0.000 120.424 120.400 0.040 0.000 2.780 247 K HA 0.000 4.325 4.320 0.009 0.000 0.191 247 K CA 0.000 56.307 56.287 0.034 0.000 0.838 247 K CB 0.000 32.518 32.500 0.030 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543