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 1rqc_1_C DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKA 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.591 176.600 -0.014 0.000 0.988 66 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 66 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 67 I N 5.825 126.384 120.570 -0.017 0.000 2.315 67 I HA 0.467 4.637 4.170 0.000 0.000 0.291 67 I C -0.201 175.903 176.117 -0.021 0.000 1.006 67 I CA -0.847 60.435 61.300 -0.029 0.000 1.265 67 I CB 1.020 38.997 38.000 -0.039 0.000 1.387 67 I HN 0.563 nan 8.210 nan 0.000 0.475 68 V N 7.037 126.937 119.914 -0.023 0.000 2.775 68 V HA 0.422 4.542 4.120 0.000 0.000 0.299 68 V C -0.219 175.857 176.094 -0.031 0.000 1.062 68 V CA -0.106 62.184 62.300 -0.015 0.000 1.063 68 V CB 1.102 32.919 31.823 -0.010 0.000 0.994 68 V HN 0.881 nan 8.190 nan 0.000 0.483 69 K N 3.762 124.135 120.400 -0.045 0.000 2.280 69 K HA 0.433 4.753 4.320 0.000 0.000 0.234 69 K C -1.210 175.281 176.600 -0.182 0.000 1.028 69 K CA -0.730 55.495 56.287 -0.103 0.000 0.882 69 K CB 1.591 34.050 32.500 -0.069 0.000 1.194 69 K HN 0.795 nan 8.250 nan 0.000 0.458 70 Y N 2.659 122.662 120.300 -0.496 0.000 2.346 70 Y HA 0.159 4.709 4.550 0.000 0.000 0.330 70 Y C -2.056 173.598 175.900 -0.409 0.000 1.178 70 Y CA -1.627 56.147 58.100 -0.544 0.000 1.331 70 Y CB 0.904 38.759 38.460 -1.009 0.000 1.253 70 Y HN 0.321 nan 8.280 nan 0.000 0.529 71 P HA 0.088 nan 4.420 nan 0.000 0.206 71 P C -1.103 175.661 177.300 -0.894 0.000 1.867 71 P CA -0.245 62.164 63.100 -1.152 0.000 0.991 71 P CB 0.149 31.042 31.700 -1.344 0.000 1.822 72 D N 2.951 122.953 120.400 -0.663 0.000 2.434 72 D HA -0.001 4.639 4.640 0.000 0.000 0.252 72 D C -0.966 175.188 176.300 -0.243 0.000 1.185 72 D CA -1.281 52.460 54.000 -0.432 0.000 0.886 72 D CB 1.274 41.990 40.800 -0.140 0.000 1.148 72 D HN 0.146 nan 8.370 nan 0.000 0.483 73 P HA -0.148 nan 4.420 nan 0.000 0.226 73 P C 1.662 178.931 177.300 -0.052 0.000 1.146 73 P CA 0.459 63.499 63.100 -0.101 0.000 0.773 73 P CB 0.212 31.880 31.700 -0.053 0.000 0.772 74 I N -1.024 119.524 120.570 -0.037 0.000 2.493 74 I HA -0.179 3.991 4.170 0.000 0.000 0.254 74 I C 1.640 177.754 176.117 -0.006 0.000 1.160 74 I CA 0.998 62.288 61.300 -0.016 0.000 1.445 74 I CB -0.317 37.680 38.000 -0.006 0.000 1.086 74 I HN -0.214 nan 8.210 nan 0.000 0.433 75 L N 0.761 121.981 121.223 -0.005 0.000 2.622 75 L HA 0.004 4.344 4.340 0.000 0.000 0.233 75 L C 1.725 178.611 176.870 0.028 0.000 1.156 75 L CA 1.164 56.030 54.840 0.044 0.000 0.866 75 L CB -0.969 41.132 42.059 0.070 0.000 0.980 75 L HN 0.223 nan 8.230 nan 0.000 0.448 76 R N -1.232 119.266 120.500 -0.004 0.000 2.476 76 R HA 0.272 4.612 4.340 0.000 0.000 0.276 76 R C 0.290 176.577 176.300 -0.021 0.000 0.941 76 R CA -0.045 56.048 56.100 -0.013 0.000 1.088 76 R CB 0.389 30.678 30.300 -0.019 0.000 1.216 76 R HN 0.235 nan 8.270 nan 0.000 0.533 77 R N 1.037 121.526 120.500 -0.018 0.000 2.457 77 R HA 0.287 4.627 4.340 0.000 0.000 0.284 77 R C 0.211 176.494 176.300 -0.028 0.000 1.024 77 R CA -0.528 55.560 56.100 -0.020 0.000 1.025 77 R CB 1.461 31.751 30.300 -0.016 0.000 1.063 77 R HN -0.144 nan 8.270 nan 0.000 0.493 78 R N 1.353 121.834 120.500 -0.031 0.000 2.347 78 R HA 0.105 4.445 4.340 0.000 0.000 0.304 78 R C -0.541 175.739 176.300 -0.033 0.000 1.072 78 R CA 0.071 56.147 56.100 -0.041 0.000 0.980 78 R CB 0.701 30.979 30.300 -0.037 0.000 0.986 78 R HN 0.564 nan 8.270 nan 0.000 0.448 79 S N 2.679 118.356 115.700 -0.038 0.000 2.614 79 S HA 0.141 4.611 4.470 0.000 0.000 0.265 79 S C -0.483 174.107 174.600 -0.017 0.000 1.303 79 S CA -0.561 57.623 58.200 -0.026 0.000 1.000 79 S CB 0.939 64.123 63.200 -0.026 0.000 0.935 79 S HN 0.554 nan 8.310 nan 0.000 0.551 80 E N 1.091 121.282 120.200 -0.014 0.000 2.195 80 E HA 0.267 4.617 4.350 0.000 0.000 0.271 80 E C -0.953 175.643 176.600 -0.007 0.000 0.923 80 E CA -0.770 55.626 56.400 -0.008 0.000 0.790 80 E CB 1.165 30.856 29.700 -0.015 0.000 1.155 80 E HN 0.435 nan 8.360 nan 0.000 0.402 81 E N 0.952 121.156 120.200 0.007 0.000 2.502 81 E HA -0.010 4.340 4.350 0.000 0.000 0.261 81 E C -0.516 176.051 176.600 -0.055 0.000 0.974 81 E CA 0.160 56.563 56.400 0.006 0.000 0.936 81 E CB 0.392 30.104 29.700 0.020 0.000 0.926 81 E HN 0.145 nan 8.360 nan 0.000 0.459 82 V N 3.399 123.247 119.914 -0.110 0.000 2.740 82 V HA -0.005 4.115 4.120 0.000 0.000 0.303 82 V C 1.478 177.412 176.094 -0.266 0.000 1.054 82 V CA 1.035 63.181 62.300 -0.257 0.000 1.106 82 V CB 0.985 32.528 31.823 -0.466 0.000 0.957 82 V HN 1.009 nan 8.190 nan 0.000 0.486 83 T N -0.313 114.105 114.554 -0.226 0.000 2.978 83 T HA 0.147 4.497 4.350 0.000 0.000 0.248 83 T C 0.526 175.181 174.700 -0.076 0.000 1.018 83 T CA -0.196 61.849 62.100 -0.092 0.000 1.026 83 T CB 0.139 68.989 68.868 -0.030 0.000 1.032 83 T HN 0.569 nan 8.240 nan 0.000 0.485 84 N N 1.650 120.222 118.700 -0.213 0.000 2.476 84 N HA 0.360 5.100 4.740 0.000 0.000 0.257 84 N C -1.758 173.627 175.510 -0.208 0.000 0.970 84 N CA -0.410 52.584 53.050 -0.094 0.000 0.938 84 N CB 1.194 39.649 38.487 -0.053 0.000 1.144 84 N HN 0.188 nan 8.380 nan 0.000 0.500 85 F N 2.026 121.938 119.950 -0.063 0.000 2.329 85 F HA 0.219 4.746 4.527 0.000 0.000 0.362 85 F C 0.580 176.349 175.800 -0.052 0.000 1.113 85 F CA -0.852 57.111 58.000 -0.061 0.000 1.212 85 F CB 0.023 38.965 39.000 -0.098 0.000 1.509 85 F HN 0.407 nan 8.300 nan 0.000 0.546 86 D N -1.467 118.973 120.400 0.067 0.000 2.808 86 D HA 0.222 4.862 4.640 0.000 0.000 0.249 86 D C 0.575 176.894 176.300 0.032 0.000 1.151 86 D CA -0.555 53.473 54.000 0.046 0.000 1.089 86 D CB 0.457 41.270 40.800 0.022 0.000 1.295 86 D HN -0.054 nan 8.370 nan 0.000 0.631 87 D N -1.106 119.308 120.400 0.023 0.000 2.183 87 D HA -0.109 4.531 4.640 0.000 0.000 0.203 87 D C 1.498 177.806 176.300 0.013 0.000 0.969 87 D CA 1.035 55.048 54.000 0.022 0.000 0.842 87 D CB -0.273 40.538 40.800 0.019 0.000 0.957 87 D HN 0.561 nan 8.370 nan 0.000 0.484 88 N N 0.582 119.283 118.700 0.001 0.000 2.309 88 N HA -0.116 4.624 4.740 0.000 0.000 0.182 88 N C 1.983 177.484 175.510 -0.015 0.000 1.018 88 N CA 0.506 53.551 53.050 -0.008 0.000 0.876 88 N CB -0.282 38.195 38.487 -0.016 0.000 0.972 88 N HN 0.103 nan 8.380 nan 0.000 0.434 89 L N 0.407 121.616 121.223 -0.023 0.000 1.994 89 L HA -0.116 4.224 4.340 0.000 0.000 0.208 89 L C 2.311 179.182 176.870 0.003 0.000 1.071 89 L CA 1.478 56.297 54.840 -0.034 0.000 0.745 89 L CB -0.411 41.613 42.059 -0.058 0.000 0.892 89 L HN 0.240 nan 8.230 nan 0.000 0.431 90 K N -0.522 119.894 120.400 0.026 0.000 2.144 90 K HA -0.287 4.033 4.320 0.000 0.000 0.209 90 K C 2.123 178.753 176.600 0.050 0.000 1.047 90 K CA 1.863 58.179 56.287 0.048 0.000 0.927 90 K CB -0.049 32.479 32.500 0.047 0.000 0.716 90 K HN 0.128 nan 8.250 nan 0.000 0.454 91 R N -0.515 120.003 120.500 0.031 0.000 2.055 91 R HA -0.024 4.316 4.340 0.000 0.000 0.226 91 R C 2.077 178.392 176.300 0.024 0.000 1.135 91 R CA 1.013 57.131 56.100 0.031 0.000 0.959 91 R CB -0.287 30.024 30.300 0.018 0.000 0.854 91 R HN -0.035 nan 8.270 nan 0.000 0.431 92 V N 0.016 119.931 119.914 0.002 0.000 2.282 92 V HA -0.275 3.845 4.120 0.000 0.000 0.249 92 V C 2.165 178.246 176.094 -0.022 0.000 1.057 92 V CA 1.909 64.199 62.300 -0.017 0.000 1.032 92 V CB -0.404 31.397 31.823 -0.037 0.000 0.645 92 V HN 0.174 nan 8.190 nan 0.000 0.447 93 V N -0.573 119.337 119.914 -0.006 0.000 2.407 93 V HA -0.249 3.871 4.120 0.000 0.000 0.248 93 V C 2.595 178.732 176.094 0.071 0.000 1.055 93 V CA 2.161 64.453 62.300 -0.014 0.000 1.049 93 V CB -0.702 31.150 31.823 0.048 0.000 0.662 93 V HN 0.429 nan 8.190 nan 0.000 0.455 94 R N 0.614 121.196 120.500 0.136 0.000 2.062 94 R HA -0.043 4.297 4.340 0.000 0.000 0.231 94 R C 1.414 177.803 176.300 0.148 0.000 1.136 94 R CA 1.050 57.272 56.100 0.203 0.000 0.948 94 R CB -0.433 29.949 30.300 0.136 0.000 0.845 94 R HN 0.328 nan 8.270 nan 0.000 0.430 98 D N 1.826 122.340 120.400 0.191 0.000 2.127 98 D HA -0.123 4.517 4.640 0.000 0.000 0.190 98 D C 1.352 177.730 176.300 0.129 0.000 1.000 98 D CA 1.530 55.660 54.000 0.216 0.000 0.839 98 D CB -0.286 40.602 40.800 0.147 0.000 0.955 98 D HN 0.133 nan 8.370 nan 0.000 0.446 102 E N 0.589 120.925 120.200 0.226 0.000 2.516 102 E HA 0.012 4.363 4.350 0.000 0.000 0.199 102 E C 0.373 177.028 176.600 0.091 0.000 1.069 102 E CA 1.042 57.527 56.400 0.142 0.000 0.876 102 E CB 0.140 29.905 29.700 0.109 0.000 0.843 102 E HN 0.282 nan 8.360 nan 0.000 0.530 103 S N 0.595 116.334 115.700 0.066 0.000 2.593 103 S HA 0.114 4.584 4.470 0.000 0.000 0.236 103 S C -0.246 174.368 174.600 0.023 0.000 0.991 103 S CA -0.376 57.841 58.200 0.028 0.000 0.963 103 S CB 0.423 63.616 63.200 -0.012 0.000 0.865 103 S HN 0.201 nan 8.310 nan 0.000 0.488 104 K N 0.926 121.378 120.400 0.087 0.000 3.077 104 K HA -0.156 4.164 4.320 0.000 0.000 0.264 104 K C 0.357 176.854 176.600 -0.171 0.000 1.008 104 K CA 0.634 57.009 56.287 0.146 0.000 0.740 104 K CB -2.332 30.292 32.500 0.207 0.000 1.273 104 K HN 0.492 nan 8.250 nan 0.000 0.477 105 G N 0.302 108.893 108.800 -0.349 0.000 2.417 105 G HA2 0.546 4.506 3.960 0.000 0.000 0.334 105 G HA3 0.546 4.506 3.960 0.000 0.000 0.334 105 G C 0.750 175.145 174.900 -0.841 0.000 1.150 105 G CA -0.717 44.073 45.100 -0.516 0.000 0.923 105 G HN 0.179 nan 8.290 nan 0.000 0.485 106 I N 0.545 120.698 120.570 -0.695 0.000 2.480 106 I HA 0.243 4.413 4.170 0.000 0.000 0.251 106 I C 1.324 177.362 176.117 -0.131 0.000 1.124 106 I CA 0.799 61.841 61.300 -0.429 0.000 1.444 106 I CB 0.180 38.047 38.000 -0.221 0.000 1.098 106 I HN 0.512 nan 8.210 nan 0.000 0.428 107 G N 0.147 108.834 108.800 -0.189 0.000 2.600 107 G HA2 0.607 4.567 3.960 0.000 0.000 0.303 107 G HA3 0.607 4.567 3.960 0.000 0.000 0.303 107 G C -1.878 172.932 174.900 -0.150 0.000 1.253 107 G CA -0.353 44.698 45.100 -0.081 0.000 0.974 107 G HN 0.064 nan 8.290 nan 0.000 0.483 108 L N 0.112 121.265 121.223 -0.116 0.000 2.612 108 L HA 0.697 5.037 4.340 0.000 0.000 0.256 108 L C -0.258 176.508 176.870 -0.174 0.000 0.949 108 L CA -0.417 54.306 54.840 -0.195 0.000 0.867 108 L CB 2.254 44.173 42.059 -0.234 0.000 1.417 108 L HN 0.912 nan 8.230 nan 0.000 0.414 109 S N 2.005 117.572 115.700 -0.221 0.000 2.568 109 S HA 0.827 5.297 4.470 0.000 0.000 0.293 109 S C 0.739 175.254 174.600 -0.141 0.000 1.089 109 S CA -0.139 57.966 58.200 -0.158 0.000 0.945 109 S CB 1.703 64.821 63.200 -0.137 0.000 1.077 109 S HN 1.088 nan 8.310 nan 0.000 0.485 110 A N 1.635 124.398 122.820 -0.095 0.000 1.908 110 A HA 0.123 4.444 4.320 0.000 0.000 0.218 110 A C -0.543 177.002 177.584 -0.066 0.000 1.181 110 A CA 1.610 53.597 52.037 -0.082 0.000 0.627 110 A CB -2.171 16.791 19.000 -0.063 0.000 0.818 110 A HN 0.714 nan 8.150 nan 0.000 0.445 111 P HA -0.206 nan 4.420 nan 0.000 0.217 111 P C 1.140 178.420 177.300 -0.033 0.000 1.148 111 P CA 1.482 64.569 63.100 -0.023 0.000 0.834 111 P CB -0.217 31.494 31.700 0.018 0.000 0.783 112 Q N -0.815 118.937 119.800 -0.080 0.000 2.488 112 Q HA -0.009 4.331 4.340 0.000 0.000 0.211 112 Q C 1.102 177.059 176.000 -0.072 0.000 0.967 112 Q CA 0.902 56.651 55.803 -0.091 0.000 0.926 112 Q CB -0.108 28.520 28.738 -0.184 0.000 0.992 112 Q HN 0.276 nan 8.270 nan 0.000 0.506 113 V N -2.908 116.965 119.914 -0.068 0.000 2.988 113 V HA 0.248 4.368 4.120 0.000 0.000 0.356 113 V C 0.343 176.414 176.094 -0.038 0.000 1.380 113 V CA -0.397 61.871 62.300 -0.053 0.000 1.184 113 V CB -0.109 31.676 31.823 -0.063 0.000 1.204 113 V HN 0.396 nan 8.190 nan 0.000 0.530 114 N N 0.966 119.648 118.700 -0.031 0.000 2.776 114 N HA -0.177 4.563 4.740 0.000 0.000 0.249 114 N C -0.425 175.071 175.510 -0.024 0.000 1.111 114 N CA 0.876 53.913 53.050 -0.021 0.000 0.711 114 N CB -0.664 37.815 38.487 -0.014 0.000 1.065 114 N HN 0.740 nan 8.380 nan 0.000 0.556 115 I N 1.330 121.881 120.570 -0.032 0.000 2.390 115 I HA 0.055 4.225 4.170 0.000 0.000 0.283 115 I C 0.813 176.910 176.117 -0.032 0.000 1.016 115 I CA -0.327 60.952 61.300 -0.034 0.000 1.151 115 I CB 1.580 39.554 38.000 -0.043 0.000 1.293 115 I HN 0.002 nan 8.210 nan 0.000 0.458 116 S N 6.760 122.444 115.700 -0.027 0.000 4.053 116 S HA 0.162 4.632 4.470 0.000 0.000 0.184 116 S C 0.055 174.638 174.600 -0.028 0.000 1.324 116 S CA -0.199 57.986 58.200 -0.024 0.000 0.956 116 S CB -0.810 62.378 63.200 -0.020 0.000 1.503 116 S HN 0.343 nan 8.310 nan 0.000 0.440 117 K N 1.635 122.016 120.400 -0.032 0.000 2.340 117 K HA 0.364 4.684 4.320 0.000 0.000 0.244 117 K C -0.226 176.363 176.600 -0.018 0.000 0.973 117 K CA -0.844 55.423 56.287 -0.033 0.000 0.828 117 K CB 1.028 33.496 32.500 -0.053 0.000 1.226 117 K HN 0.281 nan 8.250 nan 0.000 0.437 118 R N 1.946 122.447 120.500 0.002 0.000 4.164 118 R HA 0.315 4.655 4.340 0.000 0.000 0.195 118 R C -0.060 176.283 176.300 0.073 0.000 1.712 118 R CA 0.049 56.176 56.100 0.044 0.000 1.457 118 R CB -0.758 29.593 30.300 0.086 0.000 1.387 118 R HN 0.380 nan 8.270 nan 0.000 0.785 119 I N 1.464 122.056 120.570 0.037 0.000 2.569 119 I HA 0.498 4.669 4.170 0.000 0.000 0.296 119 I C -0.072 176.067 176.117 0.036 0.000 1.028 119 I CA -0.983 60.343 61.300 0.044 0.000 1.082 119 I CB 2.177 40.168 38.000 -0.015 0.000 1.264 119 I HN 0.174 nan 8.210 nan 0.000 0.429 120 I N 5.738 126.360 120.570 0.087 0.000 2.607 120 I HA 0.497 4.667 4.170 0.000 0.000 0.290 120 I C -1.005 175.193 176.117 0.134 0.000 1.129 120 I CA -0.754 60.611 61.300 0.109 0.000 1.042 120 I CB 2.435 40.527 38.000 0.154 0.000 1.242 120 I HN 0.386 nan 8.210 nan 0.000 0.421 121 V N 3.401 123.345 119.914 0.050 0.000 3.078 121 V HA 0.866 4.986 4.120 0.000 0.000 0.311 121 V C -1.598 174.613 176.094 0.195 0.000 1.138 121 V CA -0.443 61.825 62.300 -0.053 0.000 1.007 121 V CB 1.913 33.349 31.823 -0.645 0.000 1.045 121 V HN 0.995 nan 8.190 nan 0.000 0.432 122 W N 1.407 122.807 121.300 0.167 0.000 2.895 122 W HA 0.794 5.454 4.660 0.000 0.000 0.377 122 W C -2.022 174.699 176.519 0.336 0.000 1.191 122 W CA -0.669 56.784 57.345 0.180 0.000 1.179 122 W CB 1.291 30.819 29.460 0.114 0.000 1.469 122 W HN 0.798 nan 8.180 nan 0.000 0.577 123 N N 0.474 119.561 118.700 0.645 0.000 2.599 123 N HA 0.349 5.089 4.740 0.000 0.000 0.283 123 N C 0.203 176.035 175.510 0.537 0.000 1.160 123 N CA 0.272 53.636 53.050 0.522 0.000 0.869 123 N CB 2.030 40.800 38.487 0.473 0.000 1.448 123 N HN 0.909 nan 8.380 nan 0.000 0.535 124 A N 3.298 126.422 122.820 0.506 0.000 2.070 124 A HA 0.052 4.372 4.320 0.000 0.000 0.220 124 A C 0.955 178.704 177.584 0.274 0.000 1.159 124 A CA 0.968 53.197 52.037 0.321 0.000 0.656 124 A CB -0.055 19.067 19.000 0.204 0.000 0.800 124 A HN 0.602 nan 8.150 nan 0.000 0.453 125 L N 0.522 121.904 121.223 0.264 0.000 2.784 125 L HA 0.207 4.547 4.340 0.000 0.000 0.241 125 L C 0.819 177.782 176.870 0.154 0.000 1.352 125 L CA -0.564 54.353 54.840 0.128 0.000 0.911 125 L CB 0.347 42.454 42.059 0.080 0.000 1.227 125 L HN 0.650 nan 8.230 nan 0.000 0.501 126 Y N -1.226 119.189 120.300 0.192 0.000 2.352 126 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 126 Y C 1.922 177.914 175.900 0.153 0.000 1.136 126 Y CA 0.364 58.638 58.100 0.290 0.000 1.227 126 Y CB -0.451 38.217 38.460 0.346 0.000 0.991 126 Y HN 0.270 nan 8.280 nan 0.000 0.545 127 E N 2.298 122.185 120.200 -0.521 0.000 2.149 127 E HA -0.254 4.096 4.350 0.000 0.000 0.215 127 E C 0.326 176.835 176.600 -0.151 0.000 1.055 127 E CA 2.261 58.453 56.400 -0.347 0.000 0.870 127 E CB -0.599 28.902 29.700 -0.332 0.000 0.764 127 E HN 0.769 nan 8.360 nan 0.000 0.463 128 K N 1.722 122.051 120.400 -0.117 0.000 2.655 128 K HA 0.355 4.675 4.320 0.000 0.000 0.213 128 K C -0.632 175.895 176.600 -0.122 0.000 1.126 128 K CA -0.355 55.869 56.287 -0.105 0.000 1.076 128 K CB 0.258 32.713 32.500 -0.075 0.000 1.644 128 K HN -0.038 nan 8.250 nan 0.000 0.523 129 R N 1.841 122.197 120.500 -0.241 0.000 2.474 129 R HA -0.053 4.287 4.340 0.000 0.000 0.290 129 R C -0.472 175.707 176.300 -0.201 0.000 0.918 129 R CA 0.560 56.430 56.100 -0.384 0.000 1.130 129 R CB -0.115 29.626 30.300 -0.932 0.000 0.881 129 R HN 0.393 nan 8.270 nan 0.000 0.416 130 K N 2.232 122.570 120.400 -0.105 0.000 2.550 130 K HA 0.115 4.435 4.320 0.000 0.000 0.252 130 K C -0.388 176.162 176.600 -0.084 0.000 0.943 130 K CA -0.697 55.542 56.287 -0.079 0.000 0.806 130 K CB 2.183 34.657 32.500 -0.044 0.000 1.289 130 K HN 0.511 nan 8.250 nan 0.000 0.435 131 E N 1.612 121.755 120.200 -0.095 0.000 2.665 131 E HA -0.140 4.210 4.350 0.000 0.000 0.269 131 E C 0.291 176.846 176.600 -0.076 0.000 1.432 131 E CA 0.492 56.827 56.400 -0.108 0.000 1.176 131 E CB 0.317 29.970 29.700 -0.078 0.000 0.966 131 E HN 0.633 nan 8.360 nan 0.000 0.581 132 E N -0.583 119.574 120.200 -0.072 0.000 4.537 132 E HA -0.299 4.051 4.350 0.000 0.000 0.247 132 E C 0.888 177.469 176.600 -0.032 0.000 0.792 132 E CA 1.957 58.328 56.400 -0.047 0.000 1.356 132 E CB -1.243 28.439 29.700 -0.031 0.000 1.709 132 E HN 0.621 nan 8.360 nan 0.000 0.385 133 N N -0.053 118.632 118.700 -0.024 0.000 2.299 133 N HA 0.004 4.744 4.740 0.000 0.000 0.187 133 N C -0.408 175.117 175.510 0.026 0.000 1.099 133 N CA 0.018 53.082 53.050 0.024 0.000 0.867 133 N CB 0.340 38.856 38.487 0.049 0.000 0.974 133 N HN 0.228 nan 8.380 nan 0.000 0.477 134 E N 0.988 121.151 120.200 -0.062 0.000 2.283 134 E HA 0.224 4.574 4.350 0.000 0.000 0.278 134 E C -0.538 176.007 176.600 -0.092 0.000 1.027 134 E CA -0.236 56.103 56.400 -0.101 0.000 0.843 134 E CB 1.020 30.465 29.700 -0.424 0.000 1.062 134 E HN 0.092 nan 8.360 nan 0.000 0.401 135 R N 3.471 123.907 120.500 -0.107 0.000 2.393 135 R HA 0.478 4.818 4.340 0.000 0.000 0.315 135 R C -0.551 175.528 176.300 -0.368 0.000 0.952 135 R CA -0.597 55.259 56.100 -0.406 0.000 0.842 135 R CB 0.894 30.748 30.300 -0.743 0.000 1.163 135 R HN 0.443 nan 8.270 nan 0.000 0.450 136 I N 3.150 123.416 120.570 -0.506 0.000 2.404 136 I HA 0.431 4.601 4.170 0.000 0.000 0.293 136 I C -0.788 174.903 176.117 -0.711 0.000 0.992 136 I CA -0.786 60.305 61.300 -0.349 0.000 1.149 136 I CB 1.117 39.060 38.000 -0.094 0.000 1.315 136 I HN 0.350 nan 8.210 nan 0.000 0.446 137 F N 6.521 126.410 119.950 -0.101 0.000 2.553 137 F HA 0.558 5.086 4.527 0.000 0.000 0.335 137 F C -0.334 175.571 175.800 0.175 0.000 1.148 137 F CA -0.548 57.447 58.000 -0.007 0.000 0.963 137 F CB 1.151 40.107 39.000 -0.072 0.000 1.217 137 F HN 0.143 nan 8.300 nan 0.000 0.441 138 I N 3.656 124.497 120.570 0.453 0.000 2.412 138 I HA 0.349 4.519 4.170 0.000 0.000 0.296 138 I C -0.120 176.323 176.117 0.544 0.000 0.987 138 I CA -0.612 60.926 61.300 0.397 0.000 1.180 138 I CB 1.086 39.292 38.000 0.344 0.000 1.340 138 I HN 0.520 nan 8.210 nan 0.000 0.455 139 N N 3.257 122.209 118.700 0.419 0.000 2.714 139 N HA -0.125 4.615 4.740 0.000 0.000 0.253 139 N C -2.437 173.410 175.510 0.562 0.000 1.024 139 N CA 0.238 53.562 53.050 0.456 0.000 0.726 139 N CB -1.412 37.336 38.487 0.436 0.000 0.908 139 N HN 0.361 nan 8.380 nan 0.000 0.542 140 P HA 0.290 nan 4.420 nan 0.000 0.274 140 P C -0.230 177.372 177.300 0.503 0.000 1.237 140 P CA 0.004 63.438 63.100 0.556 0.000 0.793 140 P CB 1.153 33.193 31.700 0.567 0.000 0.977 141 S N 0.480 116.371 115.700 0.318 0.000 2.543 141 S HA 0.483 4.953 4.470 0.000 0.000 0.271 141 S C -0.555 174.036 174.600 -0.015 0.000 1.148 141 S CA -0.594 57.725 58.200 0.199 0.000 0.914 141 S CB 0.556 63.882 63.200 0.209 0.000 1.096 141 S HN 0.248 nan 8.310 nan 0.000 0.471 142 I N 3.786 124.272 120.570 -0.140 0.000 2.342 142 I HA 0.233 4.403 4.170 0.000 0.000 0.291 142 I C 1.222 177.319 176.117 -0.032 0.000 1.010 142 I CA -0.264 60.949 61.300 -0.144 0.000 1.308 142 I CB 1.603 39.507 38.000 -0.162 0.000 1.400 142 I HN 0.589 nan 8.210 nan 0.000 0.488 143 V N 2.062 121.955 119.914 -0.036 0.000 3.565 143 V HA 0.410 4.530 4.120 0.000 0.000 0.260 143 V C 0.436 176.524 176.094 -0.009 0.000 1.231 143 V CA 0.727 63.024 62.300 -0.005 0.000 1.100 143 V CB 0.153 31.976 31.823 -0.001 0.000 0.807 143 V HN 0.733 nan 8.190 nan 0.000 0.454 144 E N 0.556 120.740 120.200 -0.028 0.000 2.388 144 E HA 0.424 4.774 4.350 0.000 0.000 0.282 144 E C -1.721 174.859 176.600 -0.034 0.000 1.026 144 E CA -0.299 56.088 56.400 -0.021 0.000 0.820 144 E CB 2.269 31.958 29.700 -0.019 0.000 1.226 144 E HN 0.734 nan 8.360 nan 0.000 0.432 145 Q N -0.391 119.397 119.800 -0.020 0.000 2.423 145 Q HA 0.686 5.026 4.340 0.000 0.000 0.278 145 Q C -0.107 175.885 176.000 -0.013 0.000 1.097 145 Q CA -1.073 54.718 55.803 -0.021 0.000 0.809 145 Q CB 1.821 30.554 28.738 -0.008 0.000 1.391 145 Q HN 0.479 nan 8.270 nan 0.000 0.428 146 S N 0.823 116.515 115.700 -0.014 0.000 2.608 146 S HA 0.227 4.697 4.470 0.000 0.000 0.261 146 S C 0.675 175.273 174.600 -0.004 0.000 1.314 146 S CA -0.652 57.543 58.200 -0.008 0.000 0.992 146 S CB 0.455 63.650 63.200 -0.008 0.000 0.935 146 S HN 0.725 nan 8.310 nan 0.000 0.564 147 L N 0.592 121.814 121.223 -0.002 0.000 2.253 147 L HA 0.175 4.515 4.340 0.000 0.000 0.205 147 L C 0.361 177.231 176.870 -0.001 0.000 1.078 147 L CA 0.166 55.006 54.840 -0.000 0.000 0.805 147 L CB -0.090 41.969 42.059 -0.000 0.000 0.963 147 L HN 0.512 nan 8.230 nan 0.000 0.459 148 V N 2.214 122.128 119.914 -0.001 0.000 2.557 148 V HA -0.080 4.040 4.120 0.000 0.000 0.301 148 V C 0.297 176.391 176.094 -0.001 0.000 1.026 148 V CA 0.654 62.954 62.300 -0.001 0.000 1.137 148 V CB 0.201 32.023 31.823 -0.001 0.000 0.917 148 V HN 0.257 nan 8.190 nan 0.000 0.484 149 K N 5.245 125.644 120.400 -0.001 0.000 2.258 149 K HA 0.916 5.236 4.320 0.000 0.000 0.236 149 K C -1.242 175.357 176.600 -0.002 0.000 1.008 149 K CA -0.885 55.401 56.287 -0.001 0.000 0.869 149 K CB 1.906 34.405 32.500 -0.001 0.000 1.171 149 K HN 0.432 nan 8.250 nan 0.000 0.447 150 L N -1.644 119.578 121.223 -0.002 0.000 2.469 150 L HA 0.555 4.895 4.340 0.000 0.000 0.256 150 L C -1.166 175.703 176.870 -0.003 0.000 1.006 150 L CA -1.086 53.753 54.840 -0.003 0.000 0.832 150 L CB 1.052 43.109 42.059 -0.003 0.000 1.421 150 L HN 0.341 nan 8.230 nan 0.000 0.410 151 K N 1.715 122.112 120.400 -0.004 0.000 2.234 151 K HA 0.823 5.143 4.320 0.000 0.000 0.277 151 K C -1.235 175.365 176.600 -0.002 0.000 1.038 151 K CA -0.214 56.070 56.287 -0.004 0.000 0.888 151 K CB 1.082 33.577 32.500 -0.008 0.000 1.091 151 K HN 0.488 nan 8.250 nan 0.000 0.467 152 L N 3.518 124.743 121.223 0.004 0.000 2.350 152 L HA 0.549 4.889 4.340 0.000 0.000 0.260 152 L C -0.351 176.529 176.870 0.017 0.000 1.015 152 L CA -1.300 53.542 54.840 0.004 0.000 0.821 152 L CB 1.814 43.871 42.059 -0.003 0.000 1.370 152 L HN 0.456 nan 8.230 nan 0.000 0.416 153 I N 1.092 121.670 120.570 0.014 0.000 2.471 153 I HA 0.178 4.348 4.170 0.000 0.000 0.286 153 I C 0.045 176.182 176.117 0.034 0.000 1.079 153 I CA 0.230 61.547 61.300 0.030 0.000 1.398 153 I CB 0.532 38.543 38.000 0.019 0.000 1.403 153 I HN 0.559 nan 8.210 nan 0.000 0.530 154 E N 3.379 123.637 120.200 0.096 0.000 2.244 154 E HA 0.759 5.109 4.350 0.000 0.000 0.266 154 E C -0.318 176.289 176.600 0.011 0.000 0.914 154 E CA -0.707 55.731 56.400 0.064 0.000 0.794 154 E CB 2.333 32.171 29.700 0.230 0.000 1.210 154 E HN 0.753 nan 8.360 nan 0.000 0.414 155 G N 0.009 108.636 108.800 -0.287 0.000 2.798 155 G HA2 0.587 4.547 3.960 0.000 0.000 0.286 155 G HA3 0.587 4.547 3.960 0.000 0.000 0.286 155 G C -1.622 172.861 174.900 -0.695 0.000 1.389 155 G CA -0.407 44.459 45.100 -0.390 0.000 0.894 155 G HN 0.604 nan 8.290 nan 0.000 0.488 156 C N 0.256 119.265 119.300 -0.485 0.000 3.006 156 C HA 0.452 4.912 4.460 0.000 0.000 0.359 156 C C 0.768 175.730 174.990 -0.047 0.000 1.103 156 C CA -0.548 58.289 59.018 -0.301 0.000 1.286 156 C CB 0.851 28.451 27.740 -0.232 0.000 1.694 156 C HN 0.648 nan 8.230 nan 0.000 0.511 157 L N 3.430 124.616 121.223 -0.063 0.000 2.465 157 L HA 0.134 4.474 4.340 0.000 0.000 0.224 157 L C 2.188 179.076 176.870 0.029 0.000 1.145 157 L CA 1.534 56.350 54.840 -0.040 0.000 0.834 157 L CB -0.371 41.626 42.059 -0.103 0.000 0.944 157 L HN 0.804 nan 8.230 nan 0.000 0.451 158 S N -1.421 114.354 115.700 0.126 0.000 2.605 158 S HA 0.216 4.686 4.470 0.000 0.000 0.217 158 S C 0.150 174.696 174.600 -0.090 0.000 0.958 158 S CA -0.061 58.169 58.200 0.051 0.000 0.919 158 S CB -0.156 63.120 63.200 0.127 0.000 0.780 158 S HN 0.263 nan 8.310 nan 0.000 0.507 159 F N 1.213 121.203 119.950 0.067 0.000 2.577 159 F HA 0.315 4.843 4.527 0.000 0.000 0.359 159 F C -2.840 172.997 175.800 0.061 0.000 1.535 159 F CA -1.973 56.084 58.000 0.094 0.000 1.093 159 F CB 0.822 39.928 39.000 0.176 0.000 1.613 159 F HN -0.132 nan 8.300 nan 0.000 0.558 160 P HA 0.050 nan 4.420 nan 0.000 0.257 160 P C 0.982 178.351 177.300 0.116 0.000 1.162 160 P CA 1.648 64.809 63.100 0.101 0.000 0.762 160 P CB 0.468 32.208 31.700 0.066 0.000 0.753 161 G N 2.620 111.476 108.800 0.093 0.000 2.189 161 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 161 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 161 G C 0.197 175.160 174.900 0.105 0.000 0.975 161 G CA -0.199 44.952 45.100 0.084 0.000 0.644 161 G HN 0.478 nan 8.290 nan 0.000 0.537 162 I N 0.691 121.358 120.570 0.161 0.000 2.440 162 I HA 0.595 4.765 4.170 0.000 0.000 0.294 162 I C 0.384 176.616 176.117 0.191 0.000 0.995 162 I CA -0.213 61.190 61.300 0.172 0.000 1.306 162 I CB 1.425 39.563 38.000 0.230 0.000 1.407 162 I HN 0.132 nan 8.210 nan 0.000 0.501 163 E N 2.873 123.157 120.200 0.140 0.000 2.366 163 E HA 0.721 5.071 4.350 0.000 0.000 0.278 163 E C -0.981 175.674 176.600 0.092 0.000 0.923 163 E CA -0.842 55.649 56.400 0.152 0.000 0.761 163 E CB 2.546 32.294 29.700 0.080 0.000 1.231 163 E HN 0.755 nan 8.360 nan 0.000 0.443 164 G N 1.642 110.517 108.800 0.124 0.000 2.646 164 G HA2 0.365 4.325 3.960 0.000 0.000 0.291 164 G HA3 0.365 4.325 3.960 0.000 0.000 0.291 164 G C -1.413 173.509 174.900 0.037 0.000 1.445 164 G CA -0.803 44.305 45.100 0.013 0.000 0.814 164 G HN 0.228 nan 8.290 nan 0.000 0.495 165 K N -0.326 120.069 120.400 -0.007 0.000 2.218 165 K HA 0.648 4.968 4.320 0.000 0.000 0.276 165 K C -0.557 176.033 176.600 -0.016 0.000 1.022 165 K CA -0.460 55.827 56.287 0.000 0.000 0.946 165 K CB 1.939 34.432 32.500 -0.011 0.000 1.000 165 K HN 0.241 nan 8.250 nan 0.000 0.468 166 V N 1.604 121.522 119.914 0.007 0.000 2.841 166 V HA 0.197 4.317 4.120 0.000 0.000 0.310 166 V C -0.793 175.300 176.094 -0.002 0.000 1.090 166 V CA -0.920 61.377 62.300 -0.006 0.000 0.930 166 V CB 1.906 33.749 31.823 0.034 0.000 1.014 166 V HN 0.761 nan 8.190 nan 0.000 0.425 167 E N 3.864 124.057 120.200 -0.013 0.000 2.081 167 E HA 0.529 4.880 4.350 0.000 0.000 0.281 167 E C -0.638 175.961 176.600 -0.002 0.000 0.986 167 E CA -0.465 55.930 56.400 -0.008 0.000 0.796 167 E CB 0.795 30.487 29.700 -0.013 0.000 1.085 167 E HN 0.567 nan 8.360 nan 0.000 0.398 168 R N 3.745 124.249 120.500 0.005 0.000 2.919 168 R HA 0.479 4.819 4.340 0.000 0.000 0.260 168 R C -2.562 173.743 176.300 0.008 0.000 1.067 168 R CA -2.282 53.825 56.100 0.012 0.000 1.003 168 R CB 1.272 31.585 30.300 0.021 0.000 1.192 168 R HN 0.366 nan 8.270 nan 0.000 0.488 169 P HA -0.051 nan 4.420 nan 0.000 0.269 169 P C 0.169 177.469 177.300 -0.000 0.000 1.215 169 P CA 0.202 63.304 63.100 0.003 0.000 0.780 169 P CB 0.881 32.583 31.700 0.003 0.000 0.898 170 S N 2.178 117.876 115.700 -0.003 0.000 2.425 170 S HA 0.077 4.547 4.470 0.000 0.000 0.225 170 S C 0.604 175.200 174.600 -0.007 0.000 1.024 170 S CA 0.520 58.718 58.200 -0.004 0.000 0.951 170 S CB -0.395 62.804 63.200 -0.002 0.000 0.796 170 S HN 0.320 nan 8.310 nan 0.000 0.498 171 I N 2.177 122.740 120.570 -0.013 0.000 2.545 171 I HA 0.449 4.619 4.170 0.000 0.000 0.292 171 I C -1.160 174.930 176.117 -0.045 0.000 1.040 171 I CA -1.130 60.156 61.300 -0.023 0.000 1.068 171 I CB 2.375 40.367 38.000 -0.014 0.000 1.251 171 I HN 0.064 nan 8.210 nan 0.000 0.424 172 V N 1.690 121.553 119.914 -0.085 0.000 2.680 172 V HA 0.614 4.734 4.120 0.000 0.000 0.309 172 V C -0.261 175.740 176.094 -0.155 0.000 1.052 172 V CA -0.599 61.621 62.300 -0.134 0.000 0.908 172 V CB 1.678 33.371 31.823 -0.217 0.000 1.001 172 V HN 0.704 nan 8.190 nan 0.000 0.431 173 S N 4.191 119.815 115.700 -0.127 0.000 2.429 173 S HA 0.794 5.264 4.470 0.000 0.000 0.302 173 S C -0.411 174.109 174.600 -0.133 0.000 1.115 173 S CA -0.569 57.569 58.200 -0.103 0.000 1.095 173 S CB 0.099 63.266 63.200 -0.055 0.000 0.987 173 S HN 1.002 nan 8.310 nan 0.000 0.474 174 I N 2.100 122.589 120.570 -0.135 0.000 3.206 174 I HA 0.924 5.094 4.170 0.000 0.000 0.313 174 I C -0.583 175.559 176.117 0.042 0.000 1.103 174 I CA -0.863 60.362 61.300 -0.126 0.000 0.985 174 I CB 2.369 40.139 38.000 -0.384 0.000 1.240 174 I HN 0.556 nan 8.210 nan 0.000 0.464 175 S N 1.511 117.282 115.700 0.117 0.000 2.564 175 S HA 0.887 5.357 4.470 0.000 0.000 0.274 175 S C -1.014 173.761 174.600 0.291 0.000 1.124 175 S CA -0.508 57.769 58.200 0.128 0.000 0.869 175 S CB 1.718 64.923 63.200 0.009 0.000 1.105 175 S HN 1.398 nan 8.310 nan 0.000 0.472 176 Y N -1.716 118.584 120.300 0.001 0.000 2.891 176 Y HA 0.699 5.249 4.550 0.000 0.000 0.361 176 Y C -2.639 173.223 175.900 -0.063 0.000 1.255 176 Y CA -1.729 56.450 58.100 0.133 0.000 1.103 176 Y CB 0.261 38.963 38.460 0.403 0.000 1.454 176 Y HN 0.660 nan 8.280 nan 0.000 0.449 177 Y N 1.719 122.236 120.300 0.362 0.000 2.446 177 Y HA 0.441 4.991 4.550 0.000 0.000 0.345 177 Y C -0.018 176.089 175.900 0.344 0.000 0.984 177 Y CA -0.895 57.332 58.100 0.211 0.000 1.058 177 Y CB 1.347 39.932 38.460 0.207 0.000 1.220 177 Y HN 0.752 nan 8.280 nan 0.000 0.455 178 D N 0.718 121.338 120.400 0.367 0.000 2.398 178 D HA -0.003 4.637 4.640 0.000 0.000 0.264 178 D C 1.063 177.545 176.300 0.303 0.000 1.263 178 D CA -0.299 53.880 54.000 0.297 0.000 1.037 178 D CB 0.584 41.517 40.800 0.221 0.000 1.101 178 D HN 0.528 nan 8.370 nan 0.000 0.551 179 I N -0.583 120.115 120.570 0.214 0.000 2.530 179 I HA -0.220 3.950 4.170 0.000 0.000 0.257 179 I C 0.842 177.113 176.117 0.257 0.000 1.179 179 I CA 1.215 62.650 61.300 0.225 0.000 1.440 179 I CB -0.432 37.648 38.000 0.133 0.000 1.087 179 I HN 0.314 nan 8.210 nan 0.000 0.440 180 N N -0.336 118.420 118.700 0.094 0.000 2.236 180 N HA 0.285 5.026 4.740 0.000 0.000 0.196 180 N C 1.045 176.179 175.510 -0.627 0.000 1.114 180 N CA 0.675 53.637 53.050 -0.147 0.000 0.859 180 N CB 1.045 39.408 38.487 -0.207 0.000 0.982 180 N HN 0.323 nan 8.380 nan 0.000 0.493 181 G N -0.571 107.737 108.800 -0.819 0.000 2.231 181 G HA2 -0.245 3.715 3.960 0.000 0.000 0.206 181 G HA3 -0.245 3.715 3.960 0.000 0.000 0.206 181 G C -0.678 173.844 174.900 -0.628 0.000 0.996 181 G CA -0.604 43.554 45.100 -1.569 0.000 0.645 181 G HN 0.191 nan 8.290 nan 0.000 0.498 182 Y N 1.612 121.841 120.300 -0.118 0.000 2.436 182 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 182 Y C 0.956 176.825 175.900 -0.050 0.000 1.049 182 Y CA -0.828 57.234 58.100 -0.064 0.000 1.294 182 Y CB 0.793 39.195 38.460 -0.096 0.000 1.179 182 Y HN 0.184 nan 8.280 nan 0.000 0.520 183 K N 3.887 124.286 120.400 -0.001 0.000 2.448 183 K HA 0.081 4.401 4.320 0.000 0.000 0.278 183 K C -0.745 175.555 176.600 -0.501 0.000 1.009 183 K CA 0.206 56.230 56.287 -0.439 0.000 0.995 183 K CB 0.226 32.478 32.500 -0.413 0.000 0.917 183 K HN 0.691 nan 8.250 nan 0.000 0.481 184 H N 3.066 121.746 119.070 -0.649 0.000 2.821 184 H HA 0.357 4.913 4.556 0.000 0.000 0.373 184 H C -1.077 174.006 175.328 -0.407 0.000 1.165 184 H CA -0.997 54.724 56.048 -0.546 0.000 1.154 184 H CB 1.457 30.758 29.762 -0.769 0.000 1.765 184 H HN 0.229 nan 8.280 nan 0.000 0.549 185 L N 1.996 123.184 121.223 -0.059 0.000 2.329 185 L HA 0.440 4.780 4.340 0.000 0.000 0.279 185 L C -0.114 176.816 176.870 0.100 0.000 1.014 185 L CA -0.329 54.517 54.840 0.010 0.000 0.814 185 L CB 1.382 43.426 42.059 -0.025 0.000 1.257 185 L HN 0.542 nan 8.230 nan 0.000 0.424 186 K N 2.411 122.891 120.400 0.133 0.000 2.527 186 K HA 0.621 4.941 4.320 0.000 0.000 0.260 186 K C -1.475 175.148 176.600 0.039 0.000 0.937 186 K CA -0.678 55.688 56.287 0.132 0.000 0.826 186 K CB 2.164 34.827 32.500 0.271 0.000 1.359 186 K HN 0.274 nan 8.250 nan 0.000 0.434 187 I N 4.546 125.129 120.570 0.022 0.000 2.321 187 I HA 0.318 4.488 4.170 0.000 0.000 0.291 187 I C -0.392 175.718 176.117 -0.011 0.000 0.998 187 I CA -0.484 60.808 61.300 -0.013 0.000 1.227 187 I CB 0.809 38.807 38.000 -0.002 0.000 1.368 187 I HN 0.492 nan 8.210 nan 0.000 0.466 188 L N 6.982 128.174 121.223 -0.051 0.000 2.325 188 L HA 0.533 4.873 4.340 0.000 0.000 0.278 188 L C 0.028 176.910 176.870 0.020 0.000 1.023 188 L CA -0.715 54.122 54.840 -0.005 0.000 0.811 188 L CB 1.615 43.634 42.059 -0.068 0.000 1.249 188 L HN 0.521 nan 8.230 nan 0.000 0.431 189 K N 0.681 121.133 120.400 0.087 0.000 2.444 189 K HA 0.747 5.067 4.320 0.000 0.000 0.252 189 K C 0.237 176.896 176.600 0.098 0.000 0.993 189 K CA -0.284 56.045 56.287 0.071 0.000 0.847 189 K CB 2.048 34.587 32.500 0.066 0.000 1.340 189 K HN 0.695 nan 8.250 nan 0.000 0.446 190 G N 1.336 110.163 108.800 0.044 0.000 2.591 190 G HA2 -0.347 3.613 3.960 0.000 0.000 0.298 190 G HA3 -0.347 3.613 3.960 0.000 0.000 0.298 190 G C 0.974 175.851 174.900 -0.040 0.000 1.195 190 G CA 0.460 45.570 45.100 0.016 0.000 0.989 190 G HN 0.635 nan 8.290 nan 0.000 0.551 191 I N 0.170 120.668 120.570 -0.119 0.000 2.286 191 I HA -0.141 4.029 4.170 0.000 0.000 0.248 191 I C 2.386 178.308 176.117 -0.325 0.000 1.115 191 I CA 2.244 63.391 61.300 -0.256 0.000 1.392 191 I CB -0.953 36.819 38.000 -0.380 0.000 1.065 191 I HN 0.482 nan 8.210 nan 0.000 0.418 192 H N 0.409 119.461 119.070 -0.030 0.000 2.403 192 H HA -0.004 4.552 4.556 0.000 0.000 0.298 192 H C 2.606 177.859 175.328 -0.126 0.000 1.059 192 H CA 1.414 57.454 56.048 -0.013 0.000 1.363 192 H CB -0.047 29.936 29.762 0.367 0.000 1.410 192 H HN 0.294 nan 8.280 nan 0.000 0.528 193 S N 0.441 116.171 115.700 0.051 0.000 2.382 193 S HA -0.160 4.310 4.470 0.000 0.000 0.228 193 S C 2.284 176.860 174.600 -0.039 0.000 1.027 193 S CA 1.020 59.213 58.200 -0.012 0.000 0.991 193 S CB 0.096 63.292 63.200 -0.007 0.000 0.823 193 S HN 0.138 nan 8.310 nan 0.000 0.469 194 R N 1.751 122.194 120.500 -0.097 0.000 2.078 194 R HA 0.095 4.435 4.340 0.000 0.000 0.224 194 R C 2.217 178.407 176.300 -0.183 0.000 1.149 194 R CA 1.801 57.835 56.100 -0.109 0.000 0.916 194 R CB -1.356 28.872 30.300 -0.121 0.000 0.821 194 R HN 0.424 nan 8.270 nan 0.000 0.434 195 I N 0.815 121.149 120.570 -0.393 0.000 2.236 195 I HA -0.312 3.858 4.170 0.000 0.000 0.249 195 I C 2.347 178.142 176.117 -0.537 0.000 1.102 195 I CA 1.337 62.288 61.300 -0.582 0.000 1.365 195 I CB -1.194 36.142 38.000 -1.107 0.000 1.051 195 I HN 0.118 nan 8.210 nan 0.000 0.420 196 F N 1.881 121.393 119.950 -0.729 0.000 2.075 196 F HA -0.253 4.274 4.527 0.000 0.000 0.297 196 F C 2.751 178.489 175.800 -0.104 0.000 1.113 196 F CA 1.847 59.597 58.000 -0.416 0.000 1.218 196 F CB -0.337 38.483 39.000 -0.301 0.000 0.984 196 F HN 0.089 nan 8.300 nan 0.000 0.472 197 Q N -1.385 118.517 119.800 0.172 0.000 2.170 197 Q HA -0.247 4.093 4.340 0.000 0.000 0.203 197 Q C 2.010 178.072 176.000 0.103 0.000 0.976 197 Q CA 1.694 57.605 55.803 0.179 0.000 0.858 197 Q CB -0.449 28.383 28.738 0.156 0.000 0.907 197 Q HN 0.655 nan 8.270 nan 0.000 0.433 198 H N 0.736 119.782 119.070 -0.039 0.000 2.293 198 H HA -0.112 4.444 4.556 0.000 0.000 0.300 198 H C 1.804 177.162 175.328 0.051 0.000 1.082 198 H CA 1.531 57.565 56.048 -0.023 0.000 1.308 198 H CB 0.411 30.122 29.762 -0.085 0.000 1.375 198 H HN 0.082 nan 8.280 nan 0.000 0.495 199 E N 0.079 120.401 120.200 0.204 0.000 2.153 199 E HA -0.165 4.186 4.350 0.000 0.000 0.194 199 E C 2.053 178.694 176.600 0.068 0.000 0.988 199 E CA 0.572 57.069 56.400 0.162 0.000 0.811 199 E CB -0.527 29.186 29.700 0.022 0.000 0.746 199 E HN 0.483 nan 8.360 nan 0.000 0.466 200 F N 2.510 122.311 119.950 -0.249 0.000 2.134 200 F HA -0.162 4.365 4.527 0.000 0.000 0.299 200 F C 1.573 177.319 175.800 -0.090 0.000 1.097 200 F CA 1.368 59.222 58.000 -0.243 0.000 1.264 200 F CB -0.032 38.767 39.000 -0.335 0.000 1.001 200 F HN -0.111 nan 8.300 nan 0.000 0.479 201 D N -0.975 119.364 120.400 -0.102 0.000 2.182 201 D HA -0.198 4.442 4.640 0.000 0.000 0.201 201 D C 2.260 178.415 176.300 -0.243 0.000 0.986 201 D CA 1.310 55.180 54.000 -0.218 0.000 0.847 201 D CB -0.574 40.102 40.800 -0.207 0.000 0.942 201 D HN 0.424 nan 8.370 nan 0.000 0.467 202 H N 0.013 118.990 119.070 -0.156 0.000 2.421 202 H HA 0.005 4.561 4.556 0.000 0.000 0.298 202 H C 2.117 177.364 175.328 -0.135 0.000 1.087 202 H CA 0.619 56.606 56.048 -0.101 0.000 1.330 202 H CB 0.086 29.822 29.762 -0.044 0.000 1.388 202 H HN 0.208 nan 8.280 nan 0.000 0.526 203 L N 0.335 121.495 121.223 -0.105 0.000 2.376 203 L HA -0.085 4.255 4.340 0.000 0.000 0.219 203 L C 1.020 177.770 176.870 -0.200 0.000 1.133 203 L CA 0.597 55.345 54.840 -0.153 0.000 0.816 203 L CB -0.077 41.850 42.059 -0.219 0.000 0.933 203 L HN 0.173 nan 8.230 nan 0.000 0.449 204 N N -0.215 118.331 118.700 -0.257 0.000 2.184 204 N HA 0.112 4.852 4.740 0.000 0.000 0.206 204 N C 1.200 176.627 175.510 -0.137 0.000 1.151 204 N CA 0.821 53.739 53.050 -0.220 0.000 0.878 204 N CB 1.189 39.492 38.487 -0.308 0.000 1.014 204 N HN 0.252 nan 8.380 nan 0.000 0.512 205 G N 0.783 109.513 108.800 -0.116 0.000 2.160 205 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 205 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 205 G C -0.035 174.806 174.900 -0.098 0.000 1.008 205 G CA 0.578 45.631 45.100 -0.078 0.000 0.724 205 G HN 0.281 nan 8.290 nan 0.000 0.514 206 T N 0.989 115.451 114.554 -0.153 0.000 2.845 206 T HA 0.643 4.993 4.350 0.000 0.000 0.288 206 T C 0.045 174.599 174.700 -0.243 0.000 0.980 206 T CA -0.345 61.661 62.100 -0.156 0.000 1.071 206 T CB 1.985 70.765 68.868 -0.147 0.000 0.941 206 T HN 0.146 nan 8.240 nan 0.000 0.487 207 L N 2.978 124.096 121.223 -0.174 0.000 2.330 207 L HA 0.462 4.802 4.340 0.000 0.000 0.271 207 L C 1.040 177.800 176.870 -0.183 0.000 1.013 207 L CA -1.118 53.615 54.840 -0.177 0.000 0.816 207 L CB 0.800 42.903 42.059 0.072 0.000 1.287 207 L HN 0.718 nan 8.230 nan 0.000 0.435 208 F N 1.355 121.010 119.950 -0.491 0.000 2.451 208 F HA -0.044 4.483 4.527 0.000 0.000 0.299 208 F C 1.642 177.223 175.800 -0.364 0.000 1.101 208 F CA 0.933 58.672 58.000 -0.434 0.000 1.436 208 F CB -1.220 37.542 39.000 -0.398 0.000 1.074 208 F HN 0.442 nan 8.300 nan 0.000 0.553 209 I N -1.417 118.635 120.570 -0.864 0.000 2.830 209 I HA -0.107 4.063 4.170 0.000 0.000 0.263 209 I C 1.219 177.092 176.117 -0.407 0.000 1.230 209 I CA 1.232 62.046 61.300 -0.810 0.000 1.480 209 I CB -0.765 36.786 38.000 -0.748 0.000 1.095 209 I HN -0.104 nan 8.210 nan 0.000 0.455 210 D N 1.960 122.196 120.400 -0.273 0.000 2.264 210 D HA -0.010 4.630 4.640 0.000 0.000 0.208 210 D C 0.866 177.074 176.300 -0.153 0.000 0.966 210 D CA 1.052 54.952 54.000 -0.166 0.000 0.864 210 D CB 0.047 40.779 40.800 -0.115 0.000 0.933 210 D HN 0.550 nan 8.370 nan 0.000 0.499 214 Q N 0.235 119.996 119.800 -0.065 0.000 2.135 214 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 214 Q C 2.230 178.196 176.000 -0.057 0.000 0.981 214 Q CA 2.140 57.907 55.803 -0.059 0.000 0.856 214 Q CB -0.380 28.332 28.738 -0.044 0.000 0.902 214 Q HN 0.664 nan 8.270 nan 0.000 0.425 215 V N 1.447 121.330 119.914 -0.050 0.000 2.215 215 V HA -0.304 3.816 4.120 0.000 0.000 0.246 215 V C 1.574 177.635 176.094 -0.055 0.000 1.047 215 V CA 2.313 64.586 62.300 -0.044 0.000 0.999 215 V CB -0.635 31.165 31.823 -0.038 0.000 0.635 215 V HN 0.338 nan 8.190 nan 0.000 0.450 216 D N -0.941 119.418 120.400 -0.069 0.000 2.310 216 D HA -0.079 4.561 4.640 0.000 0.000 0.212 216 D C 2.106 178.339 176.300 -0.111 0.000 0.965 216 D CA 0.517 54.467 54.000 -0.083 0.000 0.879 216 D CB -0.232 40.514 40.800 -0.091 0.000 0.921 216 D HN 0.212 nan 8.370 nan 0.000 0.510 217 K N 1.152 121.481 120.400 -0.118 0.000 1.965 217 K HA -0.162 4.158 4.320 0.000 0.000 0.218 217 K C 2.000 178.545 176.600 -0.091 0.000 1.048 217 K CA 1.205 57.415 56.287 -0.128 0.000 0.960 217 K CB -0.597 31.838 32.500 -0.109 0.000 0.732 217 K HN 0.096 nan 8.250 nan 0.000 0.444 218 K N 1.169 121.531 120.400 -0.064 0.000 2.032 218 K HA -0.150 4.170 4.320 0.000 0.000 0.209 218 K C 1.868 178.444 176.600 -0.039 0.000 1.048 218 K CA 1.599 57.860 56.287 -0.043 0.000 0.927 218 K CB -0.143 32.338 32.500 -0.033 0.000 0.712 218 K HN -0.082 nan 8.250 nan 0.000 0.441 219 K N 0.443 120.818 120.400 -0.042 0.000 2.588 219 K HA -0.131 4.189 4.320 0.000 0.000 0.196 219 K C 0.818 177.399 176.600 -0.031 0.000 1.044 219 K CA 1.076 57.343 56.287 -0.033 0.000 0.934 219 K CB 0.083 32.562 32.500 -0.035 0.000 0.773 219 K HN 0.212 nan 8.250 nan 0.000 0.489 220 V N -0.971 118.919 119.914 -0.041 0.000 3.356 220 V HA 0.041 4.161 4.120 0.000 0.000 0.274 220 V C 1.785 177.867 176.094 -0.020 0.000 1.631 220 V CA -0.119 62.161 62.300 -0.033 0.000 1.025 220 V CB 0.060 31.846 31.823 -0.061 0.000 0.840 220 V HN 0.201 nan 8.190 nan 0.000 0.419 221 R N 1.262 121.749 120.500 -0.022 0.000 2.154 221 R HA -0.184 4.156 4.340 0.000 0.000 0.248 221 R C -0.539 175.776 176.300 0.024 0.000 1.155 221 R CA 2.344 58.444 56.100 -0.000 0.000 0.979 221 R CB -1.098 29.201 30.300 -0.002 0.000 0.869 221 R HN 0.421 nan 8.270 nan 0.000 0.452 222 P HA -0.218 nan 4.420 nan 0.000 0.212 222 P C 0.655 177.982 177.300 0.045 0.000 1.174 222 P CA 1.870 64.988 63.100 0.029 0.000 0.934 222 P CB -0.101 31.612 31.700 0.021 0.000 0.791 223 K N -1.319 119.109 120.400 0.046 0.000 2.103 223 K HA -0.126 4.194 4.320 0.000 0.000 0.207 223 K C 1.994 178.652 176.600 0.096 0.000 1.048 223 K CA 0.988 57.315 56.287 0.066 0.000 0.930 223 K CB -0.913 31.627 32.500 0.065 0.000 0.716 223 K HN -0.015 nan 8.250 nan 0.000 0.444 224 L N 1.390 122.667 121.223 0.089 0.000 2.131 224 L HA -0.167 4.173 4.340 0.000 0.000 0.210 224 L C 1.580 178.561 176.870 0.186 0.000 1.092 224 L CA 1.601 56.523 54.840 0.136 0.000 0.759 224 L CB -0.505 41.600 42.059 0.076 0.000 0.903 224 L HN 0.247 nan 8.230 nan 0.000 0.435 225 N N -0.935 117.836 118.700 0.119 0.000 2.207 225 N HA -0.126 4.614 4.740 0.000 0.000 0.182 225 N C 1.702 177.267 175.510 0.091 0.000 1.020 225 N CA 0.641 53.752 53.050 0.102 0.000 0.858 225 N CB -0.052 38.476 38.487 0.068 0.000 0.991 225 N HN 0.250 nan 8.380 nan 0.000 0.427 226 E N 0.974 121.222 120.200 0.081 0.000 2.108 226 E HA -0.186 4.164 4.350 0.000 0.000 0.203 226 E C 1.921 178.571 176.600 0.084 0.000 1.022 226 E CA 0.832 57.275 56.400 0.072 0.000 0.823 226 E CB -0.289 29.451 29.700 0.066 0.000 0.744 226 E HN 0.168 nan 8.360 nan 0.000 0.456 227 L N 0.653 121.945 121.223 0.114 0.000 2.056 227 L HA -0.095 4.245 4.340 0.000 0.000 0.207 227 L C 2.394 179.328 176.870 0.107 0.000 1.078 227 L CA 1.196 56.109 54.840 0.122 0.000 0.749 227 L CB -0.680 41.488 42.059 0.182 0.000 0.901 227 L HN 0.136 nan 8.230 nan 0.000 0.433 228 I N -0.942 119.696 120.570 0.114 0.000 2.361 228 I HA -0.331 3.839 4.170 0.000 0.000 0.251 228 I C 2.637 178.804 176.117 0.084 0.000 1.133 228 I CA 0.972 62.305 61.300 0.055 0.000 1.413 228 I CB -0.292 37.738 38.000 0.050 0.000 1.073 228 I HN 0.310 nan 8.210 nan 0.000 0.424 229 R N 1.617 122.162 120.500 0.076 0.000 2.096 229 R HA -0.223 4.117 4.340 0.000 0.000 0.229 229 R C 1.853 178.192 176.300 0.065 0.000 1.134 229 R CA 2.451 58.587 56.100 0.060 0.000 0.917 229 R CB -0.445 29.884 30.300 0.048 0.000 0.832 229 R HN 0.155 nan 8.270 nan 0.000 0.430 230 D N -0.300 120.141 120.400 0.068 0.000 2.157 230 D HA -0.267 4.373 4.640 0.000 0.000 0.191 230 D C 1.642 177.986 176.300 0.074 0.000 1.004 230 D CA 1.796 55.832 54.000 0.059 0.000 0.854 230 D CB -0.661 40.177 40.800 0.063 0.000 0.936 230 D HN 0.440 nan 8.370 nan 0.000 0.446 231 Y N 0.963 121.242 120.300 -0.036 0.000 2.133 231 Y HA -0.362 4.188 4.550 0.000 0.000 0.279 231 Y C 1.713 177.586 175.900 -0.044 0.000 1.209 231 Y CA 1.824 59.891 58.100 -0.055 0.000 1.152 231 Y CB 0.288 38.694 38.460 -0.090 0.000 0.961 231 Y HN -0.041 nan 8.280 nan 0.000 0.512 232 K N -1.252 119.078 120.400 -0.118 0.000 2.436 232 K HA 0.340 4.660 4.320 0.000 0.000 0.198 232 K C 0.423 176.950 176.600 -0.121 0.000 1.174 232 K CA 0.578 56.736 56.287 -0.215 0.000 0.951 232 K CB 0.825 33.248 32.500 -0.128 0.000 1.040 232 K HN 0.175 nan 8.250 nan 0.000 0.536 233 A N 0.000 122.783 122.820 -0.061 0.000 2.254 233 A HA 0.000 4.320 4.320 0.000 0.000 0.244 233 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 233 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486