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 3c1d_1_A DATA FIRST_RESID 8 DATA SEQUENCE GPAYARLLDR AVRILAVRDH SEQELRRKLA APXXXXXXXX XXXATAEDYE DATA SEQUENCE RVIAWCHEHG YLDDSRFVAR FIASRSRKGY GPARIRQELN QKGISREATE DATA SEQUENCE KAMREADIDW AALARDQATR KYGEPLPTVF SEKVKIQRFL LYRGYLMEDI DATA SEQUENCE QDIW 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 8 G C 0.000 174.932 174.900 0.053 0.000 0.946 8 G CA 0.000 45.116 45.100 0.026 0.000 0.502 9 P HA 0.003 nan 4.420 nan 0.000 0.215 9 P C 2.151 179.428 177.300 -0.039 0.000 1.153 9 P CA 2.504 65.594 63.100 -0.016 0.000 0.853 9 P CB 0.056 31.742 31.700 -0.024 0.000 0.788 10 A N -1.213 121.585 122.820 -0.036 0.000 1.877 10 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 10 A C 2.323 179.834 177.584 -0.121 0.000 1.186 10 A CA 1.604 53.589 52.037 -0.086 0.000 0.620 10 A CB -1.892 17.055 19.000 -0.087 0.000 0.822 10 A HN 0.224 nan 8.150 nan 0.000 0.443 11 Y N 0.663 120.862 120.300 -0.168 0.000 2.114 11 Y HA -0.196 4.353 4.550 -0.002 0.000 0.282 11 Y C 2.591 178.373 175.900 -0.196 0.000 1.165 11 Y CA 1.914 59.907 58.100 -0.179 0.000 1.148 11 Y CB -0.437 37.946 38.460 -0.128 0.000 0.972 11 Y HN 0.303 nan 8.280 nan 0.000 0.504 12 A N 0.668 123.347 122.820 -0.234 0.000 1.930 12 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 12 A C 2.279 179.653 177.584 -0.350 0.000 1.175 12 A CA 1.530 53.359 52.037 -0.346 0.000 0.627 12 A CB -0.594 18.332 19.000 -0.123 0.000 0.815 12 A HN 0.557 nan 8.150 nan 0.000 0.443 13 R N -0.619 119.732 120.500 -0.249 0.000 2.073 13 R HA -0.040 4.299 4.340 -0.001 0.000 0.234 13 R C 2.040 178.184 176.300 -0.260 0.000 1.134 13 R CA 1.500 57.471 56.100 -0.214 0.000 0.952 13 R CB -0.527 29.680 30.300 -0.155 0.000 0.850 13 R HN 0.489 nan 8.270 nan 0.000 0.433 14 L N 0.418 121.453 121.223 -0.313 0.000 2.093 14 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 14 L C 2.387 179.030 176.870 -0.378 0.000 1.085 14 L CA 0.488 55.135 54.840 -0.322 0.000 0.755 14 L CB -0.303 41.517 42.059 -0.398 0.000 0.904 14 L HN 0.171 nan 8.230 nan 0.000 0.435 15 L N 0.392 121.276 121.223 -0.564 0.000 2.046 15 L HA -0.260 4.079 4.340 -0.001 0.000 0.208 15 L C 2.062 178.622 176.870 -0.516 0.000 1.077 15 L CA 2.081 56.524 54.840 -0.662 0.000 0.747 15 L CB -0.516 40.934 42.059 -1.015 0.000 0.896 15 L HN 0.257 nan 8.230 nan 0.000 0.432 16 D N -0.944 119.201 120.400 -0.425 0.000 2.097 16 D HA -0.218 4.422 4.640 -0.001 0.000 0.195 16 D C 2.303 178.450 176.300 -0.255 0.000 0.989 16 D CA 1.428 55.236 54.000 -0.319 0.000 0.827 16 D CB -0.003 40.649 40.800 -0.246 0.000 0.966 16 D HN 0.238 nan 8.370 nan 0.000 0.456 17 R N -0.189 120.175 120.500 -0.226 0.000 2.081 17 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 17 R C 2.374 178.568 176.300 -0.175 0.000 1.131 17 R CA 1.266 57.264 56.100 -0.169 0.000 0.960 17 R CB -0.356 29.862 30.300 -0.136 0.000 0.856 17 R HN 0.224 nan 8.270 nan 0.000 0.436 18 A N 0.415 123.110 122.820 -0.208 0.000 1.877 18 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 18 A C 2.323 179.776 177.584 -0.219 0.000 1.186 18 A CA 1.451 53.374 52.037 -0.190 0.000 0.620 18 A CB -0.558 18.340 19.000 -0.170 0.000 0.822 18 A HN 0.131 nan 8.150 nan 0.000 0.443 19 V N 0.094 119.826 119.914 -0.302 0.000 2.358 19 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 19 V C 2.608 178.552 176.094 -0.250 0.000 1.047 19 V CA 2.105 64.171 62.300 -0.391 0.000 1.035 19 V CB -0.870 30.643 31.823 -0.518 0.000 0.658 19 V HN 0.498 nan 8.190 nan 0.000 0.452 20 R N -0.337 120.048 120.500 -0.191 0.000 2.105 20 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 20 R C 2.238 178.492 176.300 -0.077 0.000 1.135 20 R CA 1.762 57.795 56.100 -0.113 0.000 0.967 20 R CB -0.455 29.784 30.300 -0.102 0.000 0.861 20 R HN 0.458 nan 8.270 nan 0.000 0.442 21 I N 0.623 121.124 120.570 -0.114 0.000 2.202 21 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 21 I C 2.151 178.203 176.117 -0.109 0.000 1.091 21 I CA 1.276 62.497 61.300 -0.131 0.000 1.368 21 I CB -0.146 37.714 38.000 -0.232 0.000 1.058 21 I HN 0.132 nan 8.210 nan 0.000 0.410 22 L N 0.288 121.453 121.223 -0.097 0.000 2.240 22 L HA -0.045 4.294 4.340 -0.001 0.000 0.211 22 L C 2.697 179.712 176.870 0.241 0.000 1.106 22 L CA 0.714 55.596 54.840 0.071 0.000 0.793 22 L CB -0.587 41.543 42.059 0.119 0.000 0.927 22 L HN 0.193 nan 8.230 nan 0.000 0.446 23 A N -0.344 122.581 122.820 0.174 0.000 2.070 23 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 23 A C 2.295 179.984 177.584 0.176 0.000 1.159 23 A CA 1.258 53.440 52.037 0.241 0.000 0.656 23 A CB -0.482 18.605 19.000 0.144 0.000 0.800 23 A HN 0.206 nan 8.150 nan 0.000 0.453 24 V N 0.074 120.078 119.914 0.149 0.000 2.346 24 V HA 0.005 4.124 4.120 -0.001 0.000 0.244 24 V C 1.231 177.418 176.094 0.155 0.000 1.037 24 V CA 1.780 64.161 62.300 0.135 0.000 1.029 24 V CB -0.686 31.213 31.823 0.127 0.000 0.663 24 V HN 0.876 nan 8.190 nan 0.000 0.454 25 R N -1.196 119.435 120.500 0.218 0.000 2.741 25 R HA 0.272 4.611 4.340 -0.001 0.000 0.276 25 R C -2.019 174.456 176.300 0.291 0.000 1.028 25 R CA -0.909 55.308 56.100 0.196 0.000 0.865 25 R CB 0.593 30.970 30.300 0.128 0.000 1.268 25 R HN -0.003 nan 8.270 nan 0.000 0.475 26 D N 1.401 121.937 120.400 0.226 0.000 2.425 26 D HA 0.263 4.903 4.640 -0.001 0.000 0.247 26 D C -0.633 175.856 176.300 0.316 0.000 1.147 26 D CA 0.585 54.777 54.000 0.321 0.000 0.879 26 D CB 0.518 41.509 40.800 0.319 0.000 1.179 26 D HN 0.323 nan 8.370 nan 0.000 0.456 27 H N -0.877 118.292 119.070 0.166 0.000 2.622 27 H HA 0.375 4.930 4.556 -0.002 0.000 0.363 27 H C 0.129 175.198 175.328 -0.431 0.000 1.151 27 H CA -0.802 55.209 56.048 -0.061 0.000 1.184 27 H CB 1.278 31.007 29.762 -0.056 0.000 1.643 27 H HN 0.212 nan 8.280 nan 0.000 0.531 28 S N 0.517 115.697 115.700 -0.867 0.000 2.589 28 S HA -0.024 4.445 4.470 -0.001 0.000 0.265 28 S C 1.417 175.856 174.600 -0.269 0.000 1.342 28 S CA -0.311 57.436 58.200 -0.754 0.000 1.005 28 S CB 1.072 63.774 63.200 -0.830 0.000 0.909 28 S HN 0.909 nan 8.310 nan 0.000 0.555 29 E N 0.524 120.628 120.200 -0.161 0.000 2.058 29 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 29 E C 1.813 178.379 176.600 -0.057 0.000 0.997 29 E CA 1.451 57.818 56.400 -0.056 0.000 0.801 29 E CB -0.174 29.567 29.700 0.067 0.000 0.746 29 E HN 0.693 nan 8.360 nan 0.000 0.450 30 Q N 0.469 120.218 119.800 -0.085 0.000 2.084 30 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 30 Q C 1.998 177.957 176.000 -0.067 0.000 0.978 30 Q CA 1.491 57.250 55.803 -0.073 0.000 0.844 30 Q CB -0.239 28.451 28.738 -0.081 0.000 0.898 30 Q HN 0.495 nan 8.270 nan 0.000 0.426 31 E N 0.579 120.726 120.200 -0.089 0.000 2.085 31 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 31 E C 2.036 178.665 176.600 0.049 0.000 0.994 31 E CA 0.481 56.877 56.400 -0.007 0.000 0.801 31 E CB -0.134 29.565 29.700 -0.001 0.000 0.743 31 E HN 0.198 nan 8.360 nan 0.000 0.453 32 L N 1.298 122.522 121.223 0.001 0.000 2.017 32 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 32 L C 2.264 179.111 176.870 -0.037 0.000 1.073 32 L CA 1.698 56.498 54.840 -0.066 0.000 0.745 32 L CB -0.319 41.691 42.059 -0.083 0.000 0.894 32 L HN 0.119 nan 8.230 nan 0.000 0.432 33 R N -0.341 120.144 120.500 -0.025 0.000 2.096 33 R HA -0.217 4.122 4.340 -0.001 0.000 0.240 33 R C 2.247 178.521 176.300 -0.043 0.000 1.139 33 R CA 1.869 57.950 56.100 -0.032 0.000 0.952 33 R CB -0.429 29.844 30.300 -0.045 0.000 0.854 33 R HN 0.421 nan 8.270 nan 0.000 0.436 34 R N 0.808 121.288 120.500 -0.034 0.000 2.117 34 R HA -0.143 4.196 4.340 -0.001 0.000 0.243 34 R C 2.152 178.444 176.300 -0.014 0.000 1.143 34 R CA 1.547 57.632 56.100 -0.026 0.000 0.968 34 R CB -0.140 30.151 30.300 -0.015 0.000 0.863 34 R HN 0.231 nan 8.270 nan 0.000 0.444 35 K N 0.249 120.645 120.400 -0.007 0.000 2.167 35 K HA 0.025 4.344 4.320 -0.001 0.000 0.203 35 K C 1.985 178.579 176.600 -0.010 0.000 1.052 35 K CA 0.681 56.964 56.287 -0.007 0.000 0.956 35 K CB 0.083 32.572 32.500 -0.017 0.000 0.735 35 K HN 0.137 nan 8.250 nan 0.000 0.451 36 L N 0.364 121.585 121.223 -0.002 0.000 2.201 36 L HA -0.107 4.233 4.340 -0.001 0.000 0.212 36 L C 2.292 179.199 176.870 0.062 0.000 1.105 36 L CA 0.787 55.658 54.840 0.052 0.000 0.775 36 L CB -0.308 41.827 42.059 0.127 0.000 0.913 36 L HN 0.188 nan 8.230 nan 0.000 0.440 37 A N -0.185 122.629 122.820 -0.010 0.000 2.081 37 A HA 0.309 4.628 4.320 -0.001 0.000 0.214 37 A C 1.349 178.923 177.584 -0.017 0.000 1.158 37 A CA 0.501 52.513 52.037 -0.042 0.000 0.724 37 A CB -0.243 18.700 19.000 -0.095 0.000 0.826 37 A HN 0.268 nan 8.150 nan 0.000 0.463 38 A N 1.351 124.166 122.820 -0.008 0.000 2.425 38 A HA 0.511 4.831 4.320 -0.001 0.000 0.242 38 A C -1.323 176.263 177.584 0.002 0.000 1.077 38 A CA -0.976 51.059 52.037 -0.004 0.000 0.781 38 A CB -0.434 18.566 19.000 -0.001 0.000 1.020 38 A HN 0.374 nan 8.150 nan 0.000 0.494 52 T N -0.729 113.857 114.554 0.052 0.000 2.948 52 T HA 0.717 5.066 4.350 -0.001 0.000 0.285 52 T C 1.401 176.229 174.700 0.213 0.000 1.019 52 T CA 0.205 62.373 62.100 0.113 0.000 1.013 52 T CB 1.563 70.467 68.868 0.061 0.000 1.117 52 T HN 2.036 nan 8.240 nan 0.000 0.533 53 A N 0.155 123.090 122.820 0.191 0.000 1.908 53 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 53 A C 2.223 179.919 177.584 0.188 0.000 1.181 53 A CA 2.090 54.250 52.037 0.205 0.000 0.627 53 A CB -1.256 17.804 19.000 0.100 0.000 0.818 53 A HN 1.038 nan 8.150 nan 0.000 0.445 54 E N -0.303 119.966 120.200 0.115 0.000 2.085 54 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 54 E C 1.320 177.977 176.600 0.096 0.000 0.994 54 E CA 1.467 57.919 56.400 0.087 0.000 0.801 54 E CB -0.161 29.567 29.700 0.046 0.000 0.743 54 E HN 0.591 nan 8.360 nan 0.000 0.453 55 D N -0.351 120.091 120.400 0.070 0.000 2.084 55 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 55 D C 1.840 178.146 176.300 0.009 0.000 0.990 55 D CA 1.197 55.216 54.000 0.031 0.000 0.826 55 D CB -0.606 40.131 40.800 -0.106 0.000 0.971 55 D HN 0.348 nan 8.370 nan 0.000 0.453 56 Y N 1.591 121.934 120.300 0.072 0.000 2.114 56 Y HA -0.190 4.359 4.550 -0.001 0.000 0.282 56 Y C 2.563 178.514 175.900 0.085 0.000 1.165 56 Y CA 1.140 59.272 58.100 0.054 0.000 1.148 56 Y CB -0.163 38.314 38.460 0.028 0.000 0.972 56 Y HN -0.070 nan 8.280 nan 0.000 0.504 57 E N 0.162 120.505 120.200 0.237 0.000 2.110 57 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 57 E C 2.205 178.922 176.600 0.195 0.000 0.988 57 E CA 1.007 57.517 56.400 0.183 0.000 0.804 57 E CB -0.340 29.440 29.700 0.133 0.000 0.745 57 E HN 0.506 nan 8.360 nan 0.000 0.458 58 R N 0.260 120.881 120.500 0.203 0.000 2.092 58 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 58 R C 2.454 179.004 176.300 0.417 0.000 1.119 58 R CA 0.837 57.088 56.100 0.252 0.000 0.970 58 R CB -0.219 30.169 30.300 0.146 0.000 0.864 58 R HN 0.007 nan 8.270 nan 0.000 0.440 59 V N 1.094 121.208 119.914 0.333 0.000 2.307 59 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 59 V C 2.137 178.379 176.094 0.247 0.000 1.045 59 V CA 1.671 64.082 62.300 0.184 0.000 1.024 59 V CB -0.271 31.523 31.823 -0.050 0.000 0.651 59 V HN 0.255 nan 8.190 nan 0.000 0.449 60 I N 0.350 121.055 120.570 0.226 0.000 2.315 60 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 60 I C 2.591 178.904 176.117 0.327 0.000 1.117 60 I CA 1.312 62.749 61.300 0.229 0.000 1.404 60 I CB -0.513 37.609 38.000 0.204 0.000 1.071 60 I HN 0.267 nan 8.210 nan 0.000 0.419 61 A N 0.027 123.039 122.820 0.320 0.000 1.902 61 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 61 A C 2.128 179.921 177.584 0.348 0.000 1.181 61 A CA 1.452 53.670 52.037 0.302 0.000 0.623 61 A CB -1.208 17.925 19.000 0.223 0.000 0.818 61 A HN 0.657 nan 8.150 nan 0.000 0.443 62 W N 0.109 121.549 121.300 0.233 0.000 2.358 62 W HA -0.243 4.416 4.660 -0.002 0.000 0.303 62 W C 2.307 179.012 176.519 0.311 0.000 1.208 62 W CA 1.987 59.509 57.345 0.296 0.000 1.274 62 W CB -0.457 29.151 29.460 0.247 0.000 1.138 62 W HN 0.365 nan 8.180 nan 0.000 0.515 63 C N -0.640 118.993 119.300 0.556 0.000 2.429 63 C HA -0.200 4.259 4.460 -0.001 0.000 0.277 63 C C 2.661 177.748 174.990 0.161 0.000 1.262 63 C CA 1.166 60.425 59.018 0.402 0.000 1.733 63 C CB -1.658 26.231 27.740 0.248 0.000 2.010 63 C HN 0.379 nan 8.230 nan 0.000 0.483 64 H N 0.251 119.408 119.070 0.145 0.000 2.321 64 H HA -0.130 4.425 4.556 -0.001 0.000 0.300 64 H C 2.297 177.604 175.328 -0.036 0.000 1.087 64 H CA 1.865 57.948 56.048 0.057 0.000 1.319 64 H CB -0.477 29.314 29.762 0.048 0.000 1.379 64 H HN 0.635 nan 8.280 nan 0.000 0.501 65 E N 0.404 120.622 120.200 0.030 0.000 2.110 65 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 65 E C 1.111 177.444 176.600 -0.444 0.000 0.988 65 E CA 0.883 57.153 56.400 -0.216 0.000 0.804 65 E CB 0.094 29.611 29.700 -0.304 0.000 0.745 65 E HN 0.577 nan 8.360 nan 0.000 0.458 66 H N -1.651 117.196 119.070 -0.372 0.000 2.529 66 H HA 0.174 4.729 4.556 -0.002 0.000 0.277 66 H C 1.051 176.232 175.328 -0.245 0.000 1.004 66 H CA 0.640 56.448 56.048 -0.400 0.000 1.167 66 H CB 1.216 30.453 29.762 -0.875 0.000 1.445 66 H HN 0.422 nan 8.280 nan 0.000 0.554 67 G N 0.777 109.520 108.800 -0.096 0.000 2.157 67 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.248 67 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.248 67 G C 0.558 175.352 174.900 -0.177 0.000 0.979 67 G CA 0.234 45.251 45.100 -0.138 0.000 0.650 67 G HN 0.452 nan 8.290 nan 0.000 0.529 68 Y N -0.172 120.139 120.300 0.017 0.000 2.457 68 Y HA 0.449 4.998 4.550 -0.001 0.000 0.292 68 Y C 1.747 177.644 175.900 -0.005 0.000 1.125 68 Y CA 0.817 58.946 58.100 0.048 0.000 1.254 68 Y CB 0.303 38.835 38.460 0.121 0.000 1.012 68 Y HN 0.276 nan 8.280 nan 0.000 0.555 69 L N 0.316 121.546 121.223 0.011 0.000 2.362 69 L HA 0.408 4.747 4.340 -0.001 0.000 0.271 69 L C -1.176 175.648 176.870 -0.076 0.000 1.002 69 L CA -0.773 53.966 54.840 -0.168 0.000 0.818 69 L CB 1.996 43.666 42.059 -0.648 0.000 1.298 69 L HN -0.124 nan 8.230 nan 0.000 0.420 70 D N 1.028 121.461 120.400 0.054 0.000 2.296 70 D HA 0.080 4.719 4.640 -0.001 0.000 0.224 70 D C -0.251 176.161 176.300 0.188 0.000 1.324 70 D CA -0.300 53.801 54.000 0.169 0.000 0.940 70 D CB 1.161 42.033 40.800 0.119 0.000 1.492 70 D HN 0.398 nan 8.370 nan 0.000 0.531 71 D N 0.700 121.221 120.400 0.202 0.000 2.219 71 D HA -0.075 4.564 4.640 -0.001 0.000 0.205 71 D C 1.723 178.144 176.300 0.202 0.000 0.970 71 D CA 0.887 54.992 54.000 0.176 0.000 0.851 71 D CB 0.396 41.263 40.800 0.112 0.000 0.943 71 D HN 0.312 nan 8.370 nan 0.000 0.488 72 S N 0.188 115.978 115.700 0.150 0.000 2.382 72 S HA -0.158 4.311 4.470 -0.001 0.000 0.228 72 S C 1.885 176.560 174.600 0.125 0.000 1.027 72 S CA 0.758 59.029 58.200 0.119 0.000 0.991 72 S CB 0.013 63.261 63.200 0.082 0.000 0.823 72 S HN 0.275 nan 8.310 nan 0.000 0.469 73 R N 0.293 120.873 120.500 0.132 0.000 2.075 73 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 73 R C 2.132 178.518 176.300 0.143 0.000 1.126 73 R CA 1.181 57.348 56.100 0.112 0.000 0.963 73 R CB -0.454 29.905 30.300 0.098 0.000 0.858 73 R HN 0.410 nan 8.270 nan 0.000 0.435 74 F N 0.752 120.738 119.950 0.060 0.000 2.069 74 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 74 F C 2.130 177.988 175.800 0.098 0.000 1.113 74 F CA 1.922 59.963 58.000 0.068 0.000 1.214 74 F CB -0.555 38.471 39.000 0.043 0.000 0.978 74 F HN -0.088 nan 8.300 nan 0.000 0.474 75 V N 0.443 120.518 119.914 0.268 0.000 2.358 75 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 75 V C 2.440 178.606 176.094 0.121 0.000 1.047 75 V CA 1.903 64.319 62.300 0.194 0.000 1.035 75 V CB -0.895 31.050 31.823 0.204 0.000 0.658 75 V HN 0.482 nan 8.190 nan 0.000 0.452 76 A N 0.202 123.075 122.820 0.089 0.000 1.908 76 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 76 A C 2.300 179.897 177.584 0.022 0.000 1.181 76 A CA 2.078 54.152 52.037 0.061 0.000 0.627 76 A CB -0.615 18.413 19.000 0.047 0.000 0.818 76 A HN 0.609 nan 8.150 nan 0.000 0.445 77 R N -2.233 118.254 120.500 -0.022 0.000 2.092 77 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 77 R C 2.022 178.264 176.300 -0.096 0.000 1.119 77 R CA 1.491 57.548 56.100 -0.072 0.000 0.970 77 R CB -0.458 29.777 30.300 -0.108 0.000 0.864 77 R HN 0.589 nan 8.270 nan 0.000 0.440 78 F N 1.518 121.291 119.950 -0.294 0.000 2.113 78 F HA -0.126 4.400 4.527 -0.001 0.000 0.297 78 F C 2.020 177.764 175.800 -0.093 0.000 1.103 78 F CA 1.303 59.140 58.000 -0.271 0.000 1.248 78 F CB -0.139 38.641 39.000 -0.367 0.000 0.999 78 F HN -0.138 nan 8.300 nan 0.000 0.475 79 I N 0.239 120.878 120.570 0.114 0.000 2.127 79 I HA -0.373 3.796 4.170 -0.001 0.000 0.241 79 I C 2.726 178.853 176.117 0.016 0.000 1.075 79 I CA 1.348 62.714 61.300 0.109 0.000 1.334 79 I CB -1.083 37.037 38.000 0.200 0.000 1.040 79 I HN 0.234 nan 8.210 nan 0.000 0.405 80 A N 0.945 123.752 122.820 -0.021 0.000 1.873 80 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 80 A C 2.516 180.046 177.584 -0.089 0.000 1.193 80 A CA 2.838 54.841 52.037 -0.056 0.000 0.629 80 A CB -1.040 17.928 19.000 -0.054 0.000 0.826 80 A HN 0.563 nan 8.150 nan 0.000 0.447 81 S N -0.775 114.834 115.700 -0.151 0.000 2.371 81 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 81 S C 1.969 176.457 174.600 -0.187 0.000 1.029 81 S CA 0.950 59.048 58.200 -0.170 0.000 0.978 81 S CB -0.370 62.712 63.200 -0.198 0.000 0.833 81 S HN 0.513 nan 8.310 nan 0.000 0.466 82 R N 2.061 122.369 120.500 -0.321 0.000 2.115 82 R HA 0.044 4.383 4.340 -0.001 0.000 0.230 82 R C 2.877 179.211 176.300 0.057 0.000 1.111 82 R CA 1.439 57.408 56.100 -0.218 0.000 0.976 82 R CB -1.496 28.532 30.300 -0.454 0.000 0.870 82 R HN 0.754 nan 8.270 nan 0.000 0.445 83 S N 0.796 116.544 115.700 0.081 0.000 2.383 83 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 83 S C 1.981 176.635 174.600 0.091 0.000 1.026 83 S CA 0.676 58.986 58.200 0.184 0.000 0.981 83 S CB -0.188 63.046 63.200 0.057 0.000 0.818 83 S HN 0.250 nan 8.310 nan 0.000 0.472 84 R N 1.234 121.747 120.500 0.022 0.000 2.148 84 R HA 0.139 4.479 4.340 -0.001 0.000 0.227 84 R C 1.692 178.014 176.300 0.037 0.000 1.103 84 R CA 1.091 57.196 56.100 0.009 0.000 0.983 84 R CB -0.165 30.121 30.300 -0.022 0.000 0.874 84 R HN 0.449 nan 8.270 nan 0.000 0.451 85 K N -0.368 120.075 120.400 0.072 0.000 2.476 85 K HA 0.098 4.417 4.320 -0.001 0.000 0.196 85 K C 0.481 177.089 176.600 0.013 0.000 1.025 85 K CA 0.428 56.775 56.287 0.099 0.000 1.138 85 K CB 0.889 33.500 32.500 0.186 0.000 0.860 85 K HN 0.310 nan 8.250 nan 0.000 0.515 86 G N 0.939 109.750 108.800 0.017 0.000 2.149 86 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.235 86 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.235 86 G C -0.614 174.064 174.900 -0.371 0.000 1.018 86 G CA -0.300 44.767 45.100 -0.054 0.000 0.728 86 G HN 0.248 nan 8.290 nan 0.000 0.508 87 Y N -0.129 120.137 120.300 -0.057 0.000 2.420 87 Y HA 0.641 5.190 4.550 -0.001 0.000 0.334 87 Y C 1.096 176.700 175.900 -0.493 0.000 1.094 87 Y CA -0.001 57.923 58.100 -0.293 0.000 1.126 87 Y CB 1.844 40.190 38.460 -0.190 0.000 1.217 87 Y HN 0.293 nan 8.280 nan 0.000 0.462 88 G N 1.190 109.534 108.800 -0.760 0.000 2.601 88 G HA2 0.400 4.359 3.960 -0.001 0.000 0.317 88 G HA3 0.400 4.359 3.960 -0.001 0.000 0.317 88 G C -2.223 172.245 174.900 -0.720 0.000 1.246 88 G CA -1.868 42.646 45.100 -0.976 0.000 1.012 88 G HN 0.359 nan 8.290 nan 0.000 0.494 89 P HA -0.100 nan 4.420 nan 0.000 0.216 89 P C 1.992 179.071 177.300 -0.368 0.000 1.150 89 P CA 2.072 64.724 63.100 -0.747 0.000 0.837 89 P CB 0.177 31.374 31.700 -0.838 0.000 0.786 90 A N -0.415 122.219 122.820 -0.309 0.000 1.930 90 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 90 A C 2.303 179.798 177.584 -0.150 0.000 1.175 90 A CA 1.287 53.210 52.037 -0.190 0.000 0.627 90 A CB -0.797 18.108 19.000 -0.157 0.000 0.815 90 A HN -0.015 nan 8.150 nan 0.000 0.443 91 R N -0.446 119.959 120.500 -0.158 0.000 2.073 91 R HA 0.064 4.403 4.340 -0.001 0.000 0.229 91 R C 2.033 178.291 176.300 -0.069 0.000 1.120 91 R CA 1.207 57.246 56.100 -0.102 0.000 0.967 91 R CB -0.759 29.504 30.300 -0.062 0.000 0.862 91 R HN 0.627 nan 8.270 nan 0.000 0.436 92 I N 0.651 121.177 120.570 -0.074 0.000 2.208 92 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 92 I C 2.513 178.679 176.117 0.081 0.000 1.097 92 I CA 1.405 62.739 61.300 0.057 0.000 1.363 92 I CB -0.254 37.765 38.000 0.031 0.000 1.051 92 I HN 0.116 nan 8.210 nan 0.000 0.413 93 R N 0.099 120.589 120.500 -0.015 0.000 2.091 93 R HA -0.221 4.118 4.340 -0.001 0.000 0.238 93 R C 2.371 178.658 176.300 -0.023 0.000 1.136 93 R CA 1.320 57.409 56.100 -0.019 0.000 0.959 93 R CB -0.434 29.834 30.300 -0.052 0.000 0.856 93 R HN 0.403 nan 8.270 nan 0.000 0.437 94 Q N 1.255 121.034 119.800 -0.036 0.000 2.079 94 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 94 Q C 1.648 177.628 176.000 -0.034 0.000 0.974 94 Q CA 1.653 57.432 55.803 -0.040 0.000 0.840 94 Q CB 0.140 28.847 28.738 -0.052 0.000 0.898 94 Q HN 0.452 nan 8.270 nan 0.000 0.430 95 E N 0.174 120.370 120.200 -0.008 0.000 2.077 95 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 95 E C 2.251 178.780 176.600 -0.117 0.000 0.989 95 E CA 1.003 57.400 56.400 -0.005 0.000 0.800 95 E CB -0.088 29.703 29.700 0.153 0.000 0.746 95 E HN 0.301 nan 8.360 nan 0.000 0.452 96 L N 0.956 122.111 121.223 -0.112 0.000 2.083 96 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 96 L C 2.336 179.139 176.870 -0.111 0.000 1.083 96 L CA 0.979 55.713 54.840 -0.177 0.000 0.752 96 L CB -0.348 41.669 42.059 -0.071 0.000 0.899 96 L HN 0.149 nan 8.230 nan 0.000 0.433 97 N N -0.147 118.510 118.700 -0.070 0.000 2.120 97 N HA -0.221 4.519 4.740 -0.001 0.000 0.188 97 N C 1.906 177.375 175.510 -0.068 0.000 1.024 97 N CA 1.261 54.276 53.050 -0.058 0.000 0.852 97 N CB 0.027 38.488 38.487 -0.044 0.000 1.003 97 N HN 0.247 nan 8.380 nan 0.000 0.424 98 Q N -0.102 119.655 119.800 -0.071 0.000 2.152 98 Q HA -0.112 4.228 4.340 -0.001 0.000 0.206 98 Q C 1.316 177.263 176.000 -0.087 0.000 0.985 98 Q CA 1.370 57.132 55.803 -0.068 0.000 0.863 98 Q CB 0.011 28.714 28.738 -0.058 0.000 0.904 98 Q HN 0.376 nan 8.270 nan 0.000 0.422 99 K N -0.874 119.451 120.400 -0.125 0.000 2.525 99 K HA 0.031 4.351 4.320 -0.001 0.000 0.192 99 K C 0.765 177.268 176.600 -0.163 0.000 1.029 99 K CA 0.501 56.689 56.287 -0.164 0.000 1.029 99 K CB 0.298 32.663 32.500 -0.225 0.000 0.814 99 K HN 0.373 nan 8.250 nan 0.000 0.503 100 G N 1.870 110.602 108.800 -0.113 0.000 2.160 100 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.251 100 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.251 100 G C 0.053 174.902 174.900 -0.085 0.000 1.008 100 G CA -0.304 44.741 45.100 -0.090 0.000 0.724 100 G HN 0.147 nan 8.290 nan 0.000 0.514 101 I N 2.007 122.527 120.570 -0.084 0.000 2.441 101 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 101 I C 1.503 177.609 176.117 -0.020 0.000 1.049 101 I CA -0.253 61.022 61.300 -0.041 0.000 1.381 101 I CB 0.720 38.716 38.000 -0.007 0.000 1.409 101 I HN 0.463 nan 8.210 nan 0.000 0.523 102 S N 6.393 122.090 115.700 -0.006 0.000 2.568 102 S HA 0.122 4.591 4.470 -0.001 0.000 0.282 102 S C 1.254 175.856 174.600 0.004 0.000 1.338 102 S CA -0.384 57.814 58.200 -0.003 0.000 1.045 102 S CB 1.099 64.299 63.200 0.001 0.000 0.873 102 S HN 0.683 nan 8.310 nan 0.000 0.516 103 R N 1.299 121.799 120.500 -0.001 0.000 2.096 103 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 103 R C 2.063 178.370 176.300 0.012 0.000 1.127 103 R CA 1.868 57.970 56.100 0.003 0.000 0.968 103 R CB -0.309 29.989 30.300 -0.003 0.000 0.861 103 R HN 0.895 nan 8.270 nan 0.000 0.440 104 E N -0.035 120.172 120.200 0.012 0.000 2.038 104 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 104 E C 2.005 178.621 176.600 0.026 0.000 1.000 104 E CA 1.375 57.785 56.400 0.016 0.000 0.803 104 E CB -0.238 29.469 29.700 0.011 0.000 0.750 104 E HN 0.438 nan 8.360 nan 0.000 0.448 105 A N 1.103 123.941 122.820 0.031 0.000 1.933 105 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 105 A C 2.408 180.027 177.584 0.059 0.000 1.175 105 A CA 1.979 54.044 52.037 0.047 0.000 0.628 105 A CB -0.855 18.178 19.000 0.055 0.000 0.814 105 A HN 0.187 nan 8.150 nan 0.000 0.444 106 T N -0.253 114.332 114.554 0.053 0.000 2.737 106 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 106 T C 1.866 176.604 174.700 0.063 0.000 1.038 106 T CA 1.450 63.588 62.100 0.063 0.000 1.144 106 T CB -0.193 68.703 68.868 0.045 0.000 0.866 106 T HN 0.449 nan 8.240 nan 0.000 0.434 107 E N 1.193 121.421 120.200 0.046 0.000 2.106 107 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 107 E C 2.151 178.783 176.600 0.054 0.000 0.984 107 E CA 0.858 57.285 56.400 0.045 0.000 0.806 107 E CB -0.271 29.447 29.700 0.030 0.000 0.750 107 E HN 0.467 nan 8.360 nan 0.000 0.458 108 K N 0.754 121.184 120.400 0.049 0.000 2.032 108 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 108 K C 2.063 178.700 176.600 0.062 0.000 1.048 108 K CA 1.414 57.730 56.287 0.049 0.000 0.927 108 K CB -0.081 32.444 32.500 0.042 0.000 0.712 108 K HN 0.059 nan 8.250 nan 0.000 0.441 109 A N 1.143 124.007 122.820 0.073 0.000 1.930 109 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 109 A C 2.137 179.785 177.584 0.107 0.000 1.175 109 A CA 1.317 53.405 52.037 0.085 0.000 0.627 109 A CB -0.369 18.690 19.000 0.098 0.000 0.815 109 A HN 0.296 nan 8.150 nan 0.000 0.443 110 M N -0.929 118.745 119.600 0.124 0.000 2.080 110 M HA -0.153 4.326 4.480 -0.001 0.000 0.260 110 M C 2.253 178.645 176.300 0.153 0.000 1.068 110 M CA 2.013 57.416 55.300 0.172 0.000 1.109 110 M CB -1.062 31.629 32.600 0.151 0.000 1.342 110 M HN 0.485 nan 8.290 nan 0.000 0.405 111 R N 0.634 121.198 120.500 0.106 0.000 2.096 111 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 111 R C 1.899 178.240 176.300 0.069 0.000 1.127 111 R CA 1.638 57.790 56.100 0.086 0.000 0.968 111 R CB -0.270 30.068 30.300 0.063 0.000 0.861 111 R HN 0.451 nan 8.270 nan 0.000 0.440 112 E N -0.745 119.492 120.200 0.061 0.000 2.150 112 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 112 E C 1.777 178.396 176.600 0.032 0.000 0.985 112 E CA 1.029 57.455 56.400 0.042 0.000 0.814 112 E CB -0.061 29.663 29.700 0.040 0.000 0.752 112 E HN 0.492 nan 8.360 nan 0.000 0.466 113 A N 1.214 124.062 122.820 0.047 0.000 1.968 113 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 113 A C 0.926 178.494 177.584 -0.027 0.000 1.169 113 A CA 1.073 53.118 52.037 0.013 0.000 0.638 113 A CB -0.087 18.937 19.000 0.040 0.000 0.812 113 A HN 0.308 nan 8.150 nan 0.000 0.446 114 D N -1.272 119.132 120.400 0.006 0.000 2.708 114 D HA -0.140 4.499 4.640 -0.001 0.000 0.236 114 D C -0.407 175.823 176.300 -0.117 0.000 1.146 114 D CA 0.362 54.352 54.000 -0.017 0.000 0.662 114 D CB -1.384 39.409 40.800 -0.012 0.000 1.059 114 D HN 0.234 nan 8.370 nan 0.000 0.428 115 I N 0.676 121.097 120.570 -0.248 0.000 2.634 115 I HA 0.082 4.251 4.170 -0.001 0.000 0.284 115 I C 1.068 176.865 176.117 -0.535 0.000 1.124 115 I CA 0.120 61.076 61.300 -0.573 0.000 1.417 115 I CB 0.674 37.913 38.000 -1.268 0.000 1.396 115 I HN 0.133 nan 8.210 nan 0.000 0.571 116 D N 5.658 125.820 120.400 -0.396 0.000 2.522 116 D HA 0.065 4.705 4.640 -0.001 0.000 0.218 116 D C 0.829 177.018 176.300 -0.184 0.000 1.149 116 D CA -0.282 53.594 54.000 -0.207 0.000 0.981 116 D CB 0.082 40.811 40.800 -0.119 0.000 1.041 116 D HN 0.369 nan 8.370 nan 0.000 0.518 117 W N 2.564 123.899 121.300 0.058 0.000 2.374 117 W HA -0.114 4.545 4.660 -0.001 0.000 0.288 117 W C 2.367 178.903 176.519 0.029 0.000 1.218 117 W CA 0.718 58.136 57.345 0.121 0.000 1.245 117 W CB -0.192 29.377 29.460 0.182 0.000 1.126 117 W HN 0.473 nan 8.180 nan 0.000 0.545 118 A N 0.565 123.497 122.820 0.187 0.000 1.933 118 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 118 A C 2.094 179.645 177.584 -0.056 0.000 1.175 118 A CA 2.172 54.234 52.037 0.042 0.000 0.628 118 A CB -1.129 17.897 19.000 0.045 0.000 0.814 118 A HN 0.197 nan 8.150 nan 0.000 0.444 119 A N -0.348 122.444 122.820 -0.047 0.000 1.929 119 A HA 0.084 4.403 4.320 -0.001 0.000 0.216 119 A C 2.127 179.651 177.584 -0.101 0.000 1.176 119 A CA 1.232 53.220 52.037 -0.082 0.000 0.628 119 A CB -0.476 18.480 19.000 -0.074 0.000 0.816 119 A HN 0.452 nan 8.150 nan 0.000 0.444 120 L N -0.797 120.381 121.223 -0.076 0.000 2.056 120 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 120 L C 3.119 179.875 176.870 -0.190 0.000 1.078 120 L CA 1.057 55.869 54.840 -0.046 0.000 0.749 120 L CB -0.745 41.369 42.059 0.093 0.000 0.901 120 L HN 0.443 nan 8.230 nan 0.000 0.433 121 A N 0.501 123.015 122.820 -0.509 0.000 1.883 121 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 121 A C 2.427 179.761 177.584 -0.416 0.000 1.186 121 A CA 2.066 53.538 52.037 -0.943 0.000 0.624 121 A CB -0.645 17.761 19.000 -0.990 0.000 0.822 121 A HN 0.356 nan 8.150 nan 0.000 0.444 122 R N -0.415 119.908 120.500 -0.294 0.000 2.091 122 R HA -0.191 4.148 4.340 -0.001 0.000 0.238 122 R C 1.565 177.765 176.300 -0.166 0.000 1.136 122 R CA 1.972 57.925 56.100 -0.245 0.000 0.959 122 R CB -0.403 29.767 30.300 -0.216 0.000 0.856 122 R HN 0.462 nan 8.270 nan 0.000 0.437 123 D N 0.154 120.478 120.400 -0.128 0.000 2.104 123 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 123 D C 2.035 178.315 176.300 -0.033 0.000 0.994 123 D CA 1.126 55.082 54.000 -0.073 0.000 0.830 123 D CB -0.216 40.552 40.800 -0.054 0.000 0.959 123 D HN 0.238 nan 8.370 nan 0.000 0.452 124 Q N 0.107 119.901 119.800 -0.010 0.000 2.124 124 Q HA -0.056 4.283 4.340 -0.001 0.000 0.202 124 Q C 2.153 178.263 176.000 0.182 0.000 0.977 124 Q CA 1.231 57.103 55.803 0.115 0.000 0.850 124 Q CB -0.474 28.375 28.738 0.185 0.000 0.901 124 Q HN 0.292 nan 8.270 nan 0.000 0.429 125 A N 0.870 123.764 122.820 0.124 0.000 1.873 125 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 125 A C 2.362 180.004 177.584 0.098 0.000 1.186 125 A CA 2.261 54.405 52.037 0.178 0.000 0.616 125 A CB -0.932 18.058 19.000 -0.016 0.000 0.823 125 A HN 0.545 nan 8.150 nan 0.000 0.442 126 T N -1.944 112.602 114.554 -0.013 0.000 2.867 126 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 126 T C 1.973 176.648 174.700 -0.041 0.000 1.057 126 T CA 1.343 63.425 62.100 -0.029 0.000 1.136 126 T CB -0.356 68.477 68.868 -0.058 0.000 0.874 126 T HN 0.511 nan 8.240 nan 0.000 0.466 127 R N 1.353 121.823 120.500 -0.050 0.000 2.080 127 R HA -0.070 4.269 4.340 -0.001 0.000 0.236 127 R C 2.621 178.821 176.300 -0.166 0.000 1.137 127 R CA 1.797 57.849 56.100 -0.080 0.000 0.943 127 R CB -0.239 30.030 30.300 -0.052 0.000 0.846 127 R HN 0.451 nan 8.270 nan 0.000 0.431 128 K N -1.221 119.012 120.400 -0.279 0.000 2.116 128 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 128 K C 0.903 177.054 176.600 -0.749 0.000 1.052 128 K CA 1.239 57.142 56.287 -0.640 0.000 0.952 128 K CB 0.194 32.016 32.500 -1.130 0.000 0.729 128 K HN 0.285 nan 8.250 nan 0.000 0.446 129 Y N -0.621 119.584 120.300 -0.158 0.000 2.500 129 Y HA 0.293 4.842 4.550 -0.001 0.000 0.246 129 Y C 0.564 176.423 175.900 -0.068 0.000 1.146 129 Y CA -0.046 57.988 58.100 -0.109 0.000 1.230 129 Y CB 1.612 40.017 38.460 -0.092 0.000 1.214 129 Y HN 0.192 nan 8.280 nan 0.000 0.526 130 G N 1.448 110.264 108.800 0.026 0.000 2.707 130 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.686 130 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.686 130 G C -1.017 173.888 174.900 0.008 0.000 1.315 130 G CA -0.674 44.432 45.100 0.009 0.000 0.832 130 G HN 0.196 nan 8.290 nan 0.000 0.573 131 E N 0.231 120.428 120.200 -0.005 0.000 2.263 131 E HA 0.626 4.975 4.350 -0.001 0.000 0.268 131 E C -2.133 174.465 176.600 -0.003 0.000 0.884 131 E CA -1.593 54.799 56.400 -0.013 0.000 0.766 131 E CB 1.257 30.941 29.700 -0.028 0.000 1.196 131 E HN 0.550 nan 8.360 nan 0.000 0.416 132 P HA 0.107 nan 4.420 nan 0.000 0.269 132 P C -0.613 176.701 177.300 0.023 0.000 1.215 132 P CA -0.239 62.866 63.100 0.008 0.000 0.780 132 P CB 0.442 32.157 31.700 0.025 0.000 0.898 133 L N 3.433 124.658 121.223 0.003 0.000 2.483 133 L HA 0.128 4.467 4.340 -0.001 0.000 0.276 133 L C -1.766 175.192 176.870 0.147 0.000 1.213 133 L CA -1.568 53.292 54.840 0.034 0.000 0.843 133 L CB -0.340 41.646 42.059 -0.122 0.000 1.107 133 L HN 0.334 nan 8.230 nan 0.000 0.487 134 P HA -0.012 nan 4.420 nan 0.000 0.266 134 P C 0.243 177.688 177.300 0.242 0.000 1.193 134 P CA 0.115 63.308 63.100 0.155 0.000 0.770 134 P CB 0.559 32.321 31.700 0.103 0.000 0.836 135 T N -1.961 112.668 114.554 0.125 0.000 2.975 135 T HA 0.106 4.455 4.350 -0.001 0.000 0.261 135 T C 0.676 175.344 174.700 -0.053 0.000 0.984 135 T CA -0.097 62.025 62.100 0.037 0.000 0.911 135 T CB -0.324 68.585 68.868 0.068 0.000 1.127 135 T HN 0.208 nan 8.240 nan 0.000 0.514 136 V N 2.597 122.508 119.914 -0.006 0.000 2.788 136 V HA 0.188 4.307 4.120 -0.001 0.000 0.307 136 V C 1.349 177.440 176.094 -0.005 0.000 1.069 136 V CA -0.110 62.198 62.300 0.013 0.000 1.173 136 V CB 0.244 32.085 31.823 0.030 0.000 0.925 136 V HN 0.489 nan 8.190 nan 0.000 0.492 137 F N 3.938 123.827 119.950 -0.102 0.000 2.095 137 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 137 F C 2.507 178.243 175.800 -0.107 0.000 1.104 137 F CA 2.505 60.430 58.000 -0.125 0.000 1.232 137 F CB -0.154 38.787 39.000 -0.098 0.000 0.987 137 F HN 0.740 nan 8.300 nan 0.000 0.475 138 S N -0.613 115.178 115.700 0.152 0.000 2.399 138 S HA -0.205 4.264 4.470 -0.001 0.000 0.231 138 S C 1.747 176.321 174.600 -0.043 0.000 1.022 138 S CA 1.422 59.664 58.200 0.071 0.000 0.983 138 S CB -0.721 62.532 63.200 0.088 0.000 0.803 138 S HN 0.612 nan 8.310 nan 0.000 0.480 139 E N 1.487 121.654 120.200 -0.056 0.000 2.112 139 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 139 E C 2.155 178.658 176.600 -0.161 0.000 0.979 139 E CA 0.776 57.124 56.400 -0.086 0.000 0.814 139 E CB -0.097 29.583 29.700 -0.034 0.000 0.762 139 E HN 0.567 nan 8.360 nan 0.000 0.460 140 K N 0.624 120.891 120.400 -0.221 0.000 2.063 140 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 140 K C 2.176 178.591 176.600 -0.307 0.000 1.048 140 K CA 1.235 57.327 56.287 -0.325 0.000 0.928 140 K CB -0.163 31.893 32.500 -0.740 0.000 0.713 140 K HN -0.017 nan 8.250 nan 0.000 0.442 141 V N 1.939 121.632 119.914 -0.369 0.000 2.407 141 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 141 V C 2.072 178.091 176.094 -0.124 0.000 1.055 141 V CA 1.731 63.869 62.300 -0.269 0.000 1.049 141 V CB -0.399 31.274 31.823 -0.249 0.000 0.662 141 V HN 0.306 nan 8.190 nan 0.000 0.455 142 K N -0.248 120.079 120.400 -0.122 0.000 2.057 142 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 142 K C 2.049 178.590 176.600 -0.098 0.000 1.050 142 K CA 1.477 57.714 56.287 -0.082 0.000 0.935 142 K CB -0.279 32.176 32.500 -0.075 0.000 0.715 142 K HN 0.397 nan 8.250 nan 0.000 0.439 143 I N 1.436 121.858 120.570 -0.248 0.000 2.226 143 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 143 I C 2.401 178.603 176.117 0.142 0.000 1.100 143 I CA 1.391 62.545 61.300 -0.242 0.000 1.374 143 I CB -0.276 37.574 38.000 -0.249 0.000 1.057 143 I HN 0.204 nan 8.210 nan 0.000 0.413 144 Q N 0.208 120.096 119.800 0.148 0.000 2.084 144 Q HA -0.241 4.098 4.340 -0.001 0.000 0.202 144 Q C 2.353 178.448 176.000 0.159 0.000 0.978 144 Q CA 1.418 57.323 55.803 0.170 0.000 0.844 144 Q CB -0.262 28.528 28.738 0.086 0.000 0.898 144 Q HN 0.419 nan 8.270 nan 0.000 0.426 145 R N 0.319 120.891 120.500 0.120 0.000 2.073 145 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 145 R C 2.145 178.550 176.300 0.174 0.000 1.134 145 R CA 1.474 57.643 56.100 0.116 0.000 0.952 145 R CB -0.390 29.907 30.300 -0.006 0.000 0.850 145 R HN 0.289 nan 8.270 nan 0.000 0.433 146 F N 1.366 121.352 119.950 0.061 0.000 2.069 146 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 146 F C 1.852 177.783 175.800 0.219 0.000 1.113 146 F CA 1.646 59.725 58.000 0.133 0.000 1.214 146 F CB -0.232 38.906 39.000 0.230 0.000 0.978 146 F HN 0.009 nan 8.300 nan 0.000 0.474 147 L N 0.029 121.272 121.223 0.034 0.000 2.093 147 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 147 L C 2.473 179.430 176.870 0.146 0.000 1.085 147 L CA 1.062 55.920 54.840 0.030 0.000 0.755 147 L CB -0.735 41.400 42.059 0.127 0.000 0.904 147 L HN 0.282 nan 8.230 nan 0.000 0.435 148 L N -1.705 119.620 121.223 0.170 0.000 2.046 148 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 148 L C 2.492 179.441 176.870 0.131 0.000 1.077 148 L CA 1.490 56.425 54.840 0.157 0.000 0.747 148 L CB -0.613 41.561 42.059 0.190 0.000 0.896 148 L HN 0.169 nan 8.230 nan 0.000 0.432 149 Y N -0.388 119.893 120.300 -0.032 0.000 2.274 149 Y HA -0.162 4.388 4.550 -0.001 0.000 0.290 149 Y C 2.634 178.489 175.900 -0.075 0.000 1.145 149 Y CA 0.440 58.520 58.100 -0.034 0.000 1.203 149 Y CB 0.027 38.491 38.460 0.007 0.000 0.984 149 Y HN 0.029 nan 8.280 nan 0.000 0.533 150 R N -0.221 120.248 120.500 -0.051 0.000 2.285 150 R HA -0.024 4.315 4.340 -0.001 0.000 0.213 150 R C 1.593 177.758 176.300 -0.224 0.000 1.068 150 R CA 0.992 56.977 56.100 -0.191 0.000 1.004 150 R CB -0.749 29.310 30.300 -0.402 0.000 0.873 150 R HN 0.546 nan 8.270 nan 0.000 0.467 151 G N -0.536 108.143 108.800 -0.202 0.000 2.179 151 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 151 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 151 G C -0.186 174.506 174.900 -0.347 0.000 0.990 151 G CA -0.274 44.671 45.100 -0.258 0.000 0.646 151 G HN 0.305 nan 8.290 nan 0.000 0.517 152 Y N 0.640 120.883 120.300 -0.095 0.000 2.397 152 Y HA 0.529 5.078 4.550 -0.001 0.000 0.335 152 Y C 1.578 177.437 175.900 -0.068 0.000 1.213 152 Y CA -0.487 57.563 58.100 -0.083 0.000 1.391 152 Y CB 0.517 38.966 38.460 -0.019 0.000 1.293 152 Y HN 0.119 nan 8.280 nan 0.000 0.557 153 L N 3.439 124.715 121.223 0.088 0.000 2.418 153 L HA 0.072 4.412 4.340 -0.001 0.000 0.265 153 L C 1.357 178.273 176.870 0.077 0.000 1.143 153 L CA -0.771 54.092 54.840 0.037 0.000 0.809 153 L CB 0.530 42.586 42.059 -0.005 0.000 1.124 153 L HN 0.770 nan 8.230 nan 0.000 0.456 154 M N 0.698 120.333 119.600 0.059 0.000 2.106 154 M HA -0.209 4.270 4.480 -0.001 0.000 0.259 154 M C 1.816 178.161 176.300 0.075 0.000 1.068 154 M CA 1.848 57.190 55.300 0.069 0.000 1.100 154 M CB -0.887 31.743 32.600 0.050 0.000 1.351 154 M HN 0.640 nan 8.290 nan 0.000 0.404 155 E N 0.295 120.532 120.200 0.063 0.000 2.110 155 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 155 E C 1.653 178.304 176.600 0.084 0.000 0.988 155 E CA 1.265 57.705 56.400 0.066 0.000 0.804 155 E CB -0.155 29.578 29.700 0.054 0.000 0.745 155 E HN 0.437 nan 8.360 nan 0.000 0.458 156 D N 0.002 120.463 120.400 0.102 0.000 2.117 156 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 156 D C 1.859 178.206 176.300 0.079 0.000 0.987 156 D CA 0.933 55.008 54.000 0.125 0.000 0.829 156 D CB -0.034 40.885 40.800 0.198 0.000 0.961 156 D HN 0.218 nan 8.370 nan 0.000 0.460 157 I N 0.915 121.539 120.570 0.090 0.000 2.584 157 I HA -0.180 3.989 4.170 -0.001 0.000 0.255 157 I C 2.494 178.709 176.117 0.165 0.000 1.145 157 I CA 0.331 61.688 61.300 0.095 0.000 1.462 157 I CB -0.183 37.899 38.000 0.137 0.000 1.102 157 I HN 0.006 nan 8.210 nan 0.000 0.433 158 Q N 0.360 120.247 119.800 0.146 0.000 2.234 158 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 158 Q C 0.651 176.759 176.000 0.179 0.000 0.980 158 Q CA 1.784 57.681 55.803 0.157 0.000 0.869 158 Q CB -0.271 28.525 28.738 0.097 0.000 0.912 158 Q HN 0.354 nan 8.270 nan 0.000 0.436 159 D N 0.571 121.046 120.400 0.126 0.000 2.395 159 D HA 0.114 4.754 4.640 -0.001 0.000 0.213 159 D C 1.590 177.921 176.300 0.052 0.000 1.110 159 D CA -0.053 54.007 54.000 0.100 0.000 0.835 159 D CB 0.213 41.050 40.800 0.062 0.000 0.965 159 D HN 0.541 nan 8.370 nan 0.000 0.505 160 I N -2.828 117.737 120.570 -0.010 0.000 2.614 160 I HA -0.020 4.149 4.170 -0.001 0.000 0.258 160 I C 0.649 176.584 176.117 -0.304 0.000 1.189 160 I CA 0.541 61.698 61.300 -0.238 0.000 1.462 160 I CB 0.094 37.811 38.000 -0.473 0.000 1.092 160 I HN -0.168 nan 8.210 nan 0.000 0.442 161 W N 0.000 121.286 121.300 -0.024 0.000 2.388 161 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 161 W CA 0.000 57.332 57.345 -0.022 0.000 1.226 161 W CB 0.000 29.443 29.460 -0.028 0.000 1.126 161 W HN 0.000 nan 8.180 nan 0.000 0.535