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 2oy2_1_A DATA FIRST_RESID 86 DATA SEQUENCE PKWERTNLTY RIRNYTPQLS EAEVERAIKD AFELWSVASP LIFTRISQGE DATA SEQUENCE ADINIAFYQR DHGDNSPFDG PNGILAHAFQ PGQGIGGDAH FDAEETWTNT DATA SEQUENCE SANYNLFLVA AHEFGHSLGL AHSSDPGALM YPNYAFRETS NYSLPQDDID DATA SEQUENCE GIQAIYG 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 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P C 0.000 177.176 177.300 -0.207 0.000 1.155 86 P CA 0.000 62.996 63.100 -0.174 0.000 0.800 86 P CB 0.000 31.593 31.700 -0.179 0.000 0.726 87 K N -0.301 119.961 120.400 -0.229 0.000 2.568 87 K HA 0.639 5.345 4.320 0.644 0.000 0.273 87 K C -1.552 174.990 176.600 -0.098 0.000 0.951 87 K CA -0.759 55.418 56.287 -0.184 0.000 0.854 87 K CB 0.994 33.321 32.500 -0.289 0.000 1.424 87 K HN 0.300 nan 8.250 nan 0.000 0.427 88 W N 1.535 122.967 121.300 0.220 0.000 2.190 88 W HA 0.222 5.228 4.660 0.578 0.000 0.330 88 W C 0.953 177.566 176.519 0.156 0.000 1.299 88 W CA -0.003 57.444 57.345 0.170 0.000 1.215 88 W CB 0.979 30.530 29.460 0.152 0.000 1.147 88 W HN 0.807 nan 8.180 nan 0.000 0.563 89 E N 1.132 121.530 120.200 0.331 0.000 2.474 89 E HA 0.122 4.858 4.350 0.644 0.000 0.195 89 E C 0.026 176.723 176.600 0.163 0.000 1.039 89 E CA 0.206 56.725 56.400 0.199 0.000 0.881 89 E CB 0.226 29.997 29.700 0.118 0.000 0.970 89 E HN 0.270 nan 8.360 nan 0.000 0.486 90 R N -1.094 119.514 120.500 0.179 0.000 2.604 90 R HA 0.290 5.016 4.340 0.644 0.000 0.287 90 R C 1.125 177.418 176.300 -0.010 0.000 0.970 90 R CA 0.387 56.523 56.100 0.059 0.000 0.946 90 R CB 1.320 31.630 30.300 0.017 0.000 1.127 90 R HN 0.078 nan 8.270 nan 0.000 0.473 91 T N -2.001 112.508 114.554 -0.074 0.000 3.009 91 T HA -0.043 4.693 4.350 0.644 0.000 0.258 91 T C 0.704 175.224 174.700 -0.300 0.000 1.063 91 T CA 0.401 62.399 62.100 -0.171 0.000 1.139 91 T CB -0.024 68.771 68.868 -0.123 0.000 0.890 91 T HN 0.523 nan 8.240 nan 0.000 0.471 92 N N 1.116 119.670 118.700 -0.243 0.000 2.462 92 N HA 0.390 5.516 4.740 0.644 0.000 0.242 92 N C -1.144 174.178 175.510 -0.314 0.000 1.010 92 N CA -0.403 52.477 53.050 -0.284 0.000 0.939 92 N CB 0.351 38.729 38.487 -0.182 0.000 1.127 92 N HN 0.314 nan 8.380 nan 0.000 0.509 93 L N 2.374 123.328 121.223 -0.448 0.000 2.325 93 L HA 0.437 5.163 4.340 0.644 0.000 0.278 93 L C 0.699 177.404 176.870 -0.276 0.000 1.023 93 L CA -0.862 53.714 54.840 -0.441 0.000 0.811 93 L CB 1.841 43.509 42.059 -0.652 0.000 1.249 93 L HN 0.478 nan 8.230 nan 0.000 0.431 94 T N -1.230 113.193 114.554 -0.219 0.000 2.928 94 T HA 0.615 5.351 4.350 0.644 0.000 0.284 94 T C -0.685 173.973 174.700 -0.069 0.000 1.008 94 T CA -0.567 61.442 62.100 -0.150 0.000 1.057 94 T CB 1.457 70.242 68.868 -0.138 0.000 1.018 94 T HN 0.487 nan 8.240 nan 0.000 0.493 95 Y N -0.581 119.614 120.300 -0.175 0.000 2.576 95 Y HA 0.811 5.768 4.550 0.677 0.000 0.346 95 Y C -0.617 175.270 175.900 -0.021 0.000 1.018 95 Y CA -1.614 56.423 58.100 -0.105 0.000 1.050 95 Y CB 1.827 40.186 38.460 -0.168 0.000 1.280 95 Y HN 0.941 nan 8.280 nan 0.000 0.474 96 R N 3.358 123.961 120.500 0.172 0.000 2.533 96 R HA 0.567 5.293 4.340 0.644 0.000 0.288 96 R C -2.006 174.398 176.300 0.172 0.000 1.039 96 R CA -0.700 55.450 56.100 0.083 0.000 0.909 96 R CB 1.389 31.720 30.300 0.051 0.000 1.195 96 R HN 0.958 nan 8.270 nan 0.000 0.438 97 I N 5.808 126.455 120.570 0.127 0.000 2.322 97 I HA 0.184 4.740 4.170 0.644 0.000 0.292 97 I C 1.319 177.395 176.117 -0.069 0.000 1.060 97 I CA -0.223 61.076 61.300 -0.002 0.000 1.309 97 I CB 1.199 39.123 38.000 -0.127 0.000 1.415 97 I HN 0.615 nan 8.210 nan 0.000 0.492 98 R N 3.911 124.389 120.500 -0.037 0.000 2.161 98 R HA 0.034 4.760 4.340 0.644 0.000 0.213 98 R C 0.085 176.396 176.300 0.018 0.000 1.055 98 R CA 0.622 56.736 56.100 0.024 0.000 0.996 98 R CB -0.126 30.218 30.300 0.073 0.000 0.901 98 R HN 0.772 nan 8.270 nan 0.000 0.456 99 N N -1.509 117.144 118.700 -0.078 0.000 3.106 99 N HA 0.131 5.258 4.740 0.644 0.000 0.253 99 N C -1.598 173.829 175.510 -0.139 0.000 1.506 99 N CA -0.807 52.254 53.050 0.018 0.000 0.876 99 N CB 0.651 39.198 38.487 0.100 0.000 1.452 99 N HN -0.128 nan 8.380 nan 0.000 0.542 100 Y N -1.278 119.019 120.300 -0.005 0.000 2.457 100 Y HA 0.489 5.432 4.550 0.656 0.000 0.343 100 Y C 0.377 175.931 175.900 -0.578 0.000 0.994 100 Y CA -0.985 56.971 58.100 -0.241 0.000 1.031 100 Y CB 2.451 40.827 38.460 -0.140 0.000 1.246 100 Y HN 0.616 nan 8.280 nan 0.000 0.449 101 T N 4.848 118.721 114.554 -1.135 0.000 2.888 101 T HA 0.099 4.835 4.350 0.644 0.000 0.301 101 T C -1.450 173.082 174.700 -0.280 0.000 1.001 101 T CA -1.289 60.357 62.100 -0.757 0.000 1.147 101 T CB 0.552 68.898 68.868 -0.869 0.000 0.931 101 T HN 0.500 nan 8.240 nan 0.000 0.541 102 P HA 0.030 nan 4.420 nan 0.000 0.245 102 P C 0.745 178.014 177.300 -0.052 0.000 1.212 102 P CA 0.616 63.671 63.100 -0.074 0.000 0.774 102 P CB 0.208 31.882 31.700 -0.043 0.000 0.999 103 Q N -0.633 119.142 119.800 -0.042 0.000 2.435 103 Q HA 0.139 4.865 4.340 0.644 0.000 0.207 103 Q C 0.660 176.663 176.000 0.005 0.000 0.956 103 Q CA 0.479 56.282 55.803 -0.001 0.000 0.917 103 Q CB 0.073 28.839 28.738 0.047 0.000 0.997 103 Q HN 0.332 nan 8.270 nan 0.000 0.497 104 L N 0.047 121.262 121.223 -0.013 0.000 2.354 104 L HA 0.335 5.061 4.340 0.644 0.000 0.264 104 L C 0.066 176.924 176.870 -0.020 0.000 1.008 104 L CA -1.064 53.776 54.840 -0.001 0.000 0.819 104 L CB 2.007 44.078 42.059 0.020 0.000 1.339 104 L HN -0.024 nan 8.230 nan 0.000 0.420 105 S N -0.512 115.180 115.700 -0.015 0.000 2.573 105 S HA 0.042 4.898 4.470 0.644 0.000 0.277 105 S C 0.766 175.347 174.600 -0.033 0.000 1.346 105 S CA -0.329 57.851 58.200 -0.033 0.000 1.034 105 S CB 0.806 63.991 63.200 -0.024 0.000 0.879 105 S HN 0.731 nan 8.310 nan 0.000 0.528 106 E N 1.713 121.855 120.200 -0.097 0.000 2.118 106 E HA -0.203 4.533 4.350 0.644 0.000 0.195 106 E C 2.373 178.975 176.600 0.003 0.000 0.992 106 E CA 1.352 57.663 56.400 -0.148 0.000 0.804 106 E CB -0.504 28.954 29.700 -0.403 0.000 0.741 106 E HN 0.856 nan 8.360 nan 0.000 0.458 107 A N 1.561 124.377 122.820 -0.007 0.000 1.908 107 A HA -0.223 4.483 4.320 0.644 0.000 0.218 107 A C 2.006 179.623 177.584 0.056 0.000 1.181 107 A CA 1.318 53.373 52.037 0.031 0.000 0.627 107 A CB -0.279 18.728 19.000 0.011 0.000 0.818 107 A HN 0.089 nan 8.150 nan 0.000 0.445 108 E N -0.225 120.001 120.200 0.043 0.000 2.150 108 E HA -0.082 4.654 4.350 0.644 0.000 0.193 108 E C 2.206 178.850 176.600 0.073 0.000 0.985 108 E CA 1.139 57.568 56.400 0.048 0.000 0.814 108 E CB -0.402 29.319 29.700 0.035 0.000 0.752 108 E HN 0.416 nan 8.360 nan 0.000 0.466 109 V N 2.010 121.983 119.914 0.098 0.000 2.307 109 V HA -0.212 4.294 4.120 0.644 0.000 0.245 109 V C 2.281 178.464 176.094 0.148 0.000 1.045 109 V CA 1.599 63.972 62.300 0.121 0.000 1.024 109 V CB -0.375 31.576 31.823 0.214 0.000 0.651 109 V HN 0.178 nan 8.190 nan 0.000 0.449 110 E N 0.057 120.382 120.200 0.208 0.000 2.110 110 E HA -0.237 4.499 4.350 0.644 0.000 0.193 110 E C 2.384 179.091 176.600 0.179 0.000 0.988 110 E CA 1.078 57.613 56.400 0.224 0.000 0.804 110 E CB -0.270 29.564 29.700 0.225 0.000 0.745 110 E HN 0.303 nan 8.360 nan 0.000 0.458 111 R N 1.041 121.616 120.500 0.125 0.000 2.090 111 R HA 0.031 4.757 4.340 0.644 0.000 0.228 111 R C 2.084 178.441 176.300 0.093 0.000 1.110 111 R CA 1.396 57.553 56.100 0.094 0.000 0.973 111 R CB -0.853 29.472 30.300 0.042 0.000 0.869 111 R HN 0.138 nan 8.270 nan 0.000 0.440 112 A N 0.873 123.751 122.820 0.098 0.000 1.883 112 A HA -0.150 4.556 4.320 0.644 0.000 0.217 112 A C 2.002 179.697 177.584 0.185 0.000 1.186 112 A CA 1.623 53.754 52.037 0.156 0.000 0.624 112 A CB -0.556 18.513 19.000 0.115 0.000 0.822 112 A HN 0.239 nan 8.150 nan 0.000 0.444 113 I N -0.028 120.607 120.570 0.108 0.000 2.202 113 I HA -0.191 4.366 4.170 0.644 0.000 0.242 113 I C 2.374 178.588 176.117 0.162 0.000 1.091 113 I CA 1.897 63.255 61.300 0.097 0.000 1.368 113 I CB -1.256 36.804 38.000 0.100 0.000 1.058 113 I HN 0.458 nan 8.210 nan 0.000 0.410 114 K N 0.880 121.416 120.400 0.228 0.000 2.032 114 K HA -0.230 4.476 4.320 0.644 0.000 0.209 114 K C 1.655 178.411 176.600 0.260 0.000 1.048 114 K CA 1.984 58.439 56.287 0.281 0.000 0.927 114 K CB -0.010 32.646 32.500 0.259 0.000 0.712 114 K HN 0.192 nan 8.250 nan 0.000 0.441 115 D N 0.237 120.771 120.400 0.224 0.000 2.144 115 D HA -0.103 4.923 4.640 0.644 0.000 0.200 115 D C 1.758 178.322 176.300 0.439 0.000 0.978 115 D CA 1.219 55.365 54.000 0.243 0.000 0.833 115 D CB -0.198 40.609 40.800 0.011 0.000 0.961 115 D HN 0.372 nan 8.370 nan 0.000 0.470 116 A N 0.265 123.342 122.820 0.428 0.000 1.902 116 A HA -0.165 4.541 4.320 0.644 0.000 0.217 116 A C 1.988 179.721 177.584 0.249 0.000 1.181 116 A CA 0.969 53.134 52.037 0.214 0.000 0.623 116 A CB -0.910 18.055 19.000 -0.059 0.000 0.818 116 A HN 0.117 nan 8.150 nan 0.000 0.443 117 F N -0.103 119.968 119.950 0.201 0.000 2.134 117 F HA -0.095 4.832 4.527 0.668 0.000 0.299 117 F C 2.334 178.201 175.800 0.110 0.000 1.097 117 F CA 1.672 59.584 58.000 -0.148 0.000 1.264 117 F CB -0.593 37.999 39.000 -0.679 0.000 1.001 117 F HN 0.311 nan 8.300 nan 0.000 0.479 118 E N 0.572 120.982 120.200 0.351 0.000 2.153 118 E HA -0.173 4.563 4.350 0.644 0.000 0.194 118 E C 2.135 178.870 176.600 0.225 0.000 0.988 118 E CA 0.996 57.573 56.400 0.295 0.000 0.811 118 E CB -0.450 29.385 29.700 0.224 0.000 0.746 118 E HN 0.402 nan 8.360 nan 0.000 0.466 119 L N -1.036 120.279 121.223 0.153 0.000 2.042 119 L HA -0.190 4.537 4.340 0.644 0.000 0.210 119 L C 2.094 178.896 176.870 -0.112 0.000 1.076 119 L CA 1.638 56.448 54.840 -0.050 0.000 0.749 119 L CB -0.484 41.428 42.059 -0.245 0.000 0.893 119 L HN 0.327 nan 8.230 nan 0.000 0.432 120 W N -1.493 119.932 121.300 0.209 0.000 2.453 120 W HA -0.068 5.018 4.660 0.711 0.000 0.289 120 W C 2.965 179.634 176.519 0.250 0.000 1.215 120 W CA 0.738 58.219 57.345 0.227 0.000 1.297 120 W CB -0.459 29.161 29.460 0.266 0.000 1.113 120 W HN -0.034 nan 8.180 nan 0.000 0.551 121 S N 0.774 116.790 115.700 0.526 0.000 2.382 121 S HA -0.183 4.673 4.470 0.644 0.000 0.228 121 S C 1.871 176.588 174.600 0.195 0.000 1.027 121 S CA 1.778 60.189 58.200 0.352 0.000 0.991 121 S CB -0.612 62.807 63.200 0.365 0.000 0.823 121 S HN 0.130 nan 8.310 nan 0.000 0.469 122 V N -0.942 119.073 119.914 0.168 0.000 3.380 122 V HA 0.478 4.984 4.120 0.644 0.000 0.268 122 V C 1.420 177.567 176.094 0.089 0.000 1.168 122 V CA 1.067 63.428 62.300 0.101 0.000 1.156 122 V CB -0.597 31.269 31.823 0.072 0.000 0.785 122 V HN 0.456 nan 8.190 nan 0.000 0.487 123 A N 0.198 123.095 122.820 0.128 0.000 2.538 123 A HA 0.705 5.412 4.320 0.644 0.000 0.269 123 A C 0.783 178.466 177.584 0.165 0.000 1.231 123 A CA 0.493 52.609 52.037 0.131 0.000 0.948 123 A CB -0.022 19.057 19.000 0.132 0.000 1.110 123 A HN 0.943 nan 8.150 nan 0.000 0.529 124 S N -1.867 113.919 115.700 0.143 0.000 2.643 124 S HA 0.619 5.475 4.470 0.644 0.000 0.270 124 S C -3.018 171.602 174.600 0.033 0.000 1.166 124 S CA -0.752 57.514 58.200 0.109 0.000 0.815 124 S CB 0.988 64.245 63.200 0.096 0.000 1.139 124 S HN -0.104 nan 8.310 nan 0.000 0.472 125 P HA 0.348 nan 4.420 nan 0.000 0.255 125 P C -0.320 176.886 177.300 -0.155 0.000 1.248 125 P CA -0.080 62.989 63.100 -0.051 0.000 0.807 125 P CB -0.186 31.507 31.700 -0.011 0.000 1.150 126 L N 0.405 121.476 121.223 -0.252 0.000 2.380 126 L HA 0.259 4.985 4.340 0.644 0.000 0.273 126 L C 0.493 177.039 176.870 -0.540 0.000 1.138 126 L CA -0.165 54.375 54.840 -0.500 0.000 0.832 126 L CB 0.402 42.049 42.059 -0.687 0.000 1.124 126 L HN -0.147 nan 8.230 nan 0.000 0.454 127 I N 2.731 122.911 120.570 -0.649 0.000 2.418 127 I HA 0.324 4.881 4.170 0.644 0.000 0.287 127 I C -0.845 174.881 176.117 -0.651 0.000 1.008 127 I CA -0.293 60.729 61.300 -0.463 0.000 1.104 127 I CB 1.547 39.401 38.000 -0.244 0.000 1.264 127 I HN 0.284 nan 8.210 nan 0.000 0.438 128 F N 3.518 123.370 119.950 -0.163 0.000 2.415 128 F HA 0.494 5.432 4.527 0.686 0.000 0.348 128 F C 0.475 176.202 175.800 -0.122 0.000 1.119 128 F CA -0.506 57.339 58.000 -0.258 0.000 1.069 128 F CB 1.886 40.573 39.000 -0.522 0.000 1.124 128 F HN 0.235 nan 8.300 nan 0.000 0.472 129 T N 3.692 118.241 114.554 -0.008 0.000 2.809 129 T HA 0.341 5.077 4.350 0.644 0.000 0.284 129 T C -0.392 174.110 174.700 -0.331 0.000 0.992 129 T CA -0.760 61.274 62.100 -0.111 0.000 0.957 129 T CB 1.180 69.972 68.868 -0.127 0.000 0.942 129 T HN 0.530 nan 8.240 nan 0.000 0.439 130 R N 4.133 124.340 120.500 -0.489 0.000 2.357 130 R HA 0.623 5.349 4.340 0.644 0.000 0.296 130 R C -0.181 175.876 176.300 -0.407 0.000 1.052 130 R CA -0.483 55.105 56.100 -0.852 0.000 0.988 130 R CB 0.316 30.177 30.300 -0.732 0.000 1.025 130 R HN 0.758 nan 8.270 nan 0.000 0.469 131 I N 0.495 120.854 120.570 -0.351 0.000 2.740 131 I HA 0.388 4.944 4.170 0.644 0.000 0.303 131 I C -0.143 175.906 176.117 -0.113 0.000 1.044 131 I CA -0.805 60.392 61.300 -0.172 0.000 1.064 131 I CB 2.678 40.606 38.000 -0.120 0.000 1.249 131 I HN 0.519 nan 8.210 nan 0.000 0.433 132 S N 1.435 117.103 115.700 -0.053 0.000 2.486 132 S HA 0.210 5.066 4.470 0.644 0.000 0.220 132 S C 0.412 175.023 174.600 0.018 0.000 1.011 132 S CA 0.151 58.348 58.200 -0.005 0.000 0.921 132 S CB -0.036 63.169 63.200 0.008 0.000 0.785 132 S HN 0.648 nan 8.310 nan 0.000 0.517 133 Q N -1.069 118.735 119.800 0.006 0.000 2.626 133 Q HA 0.557 5.283 4.340 0.644 0.000 0.300 133 Q C 0.153 176.160 176.000 0.012 0.000 0.988 133 Q CA -0.115 55.701 55.803 0.020 0.000 0.761 133 Q CB 1.327 30.078 28.738 0.023 0.000 1.494 133 Q HN 0.347 nan 8.270 nan 0.000 0.439 134 G N 1.180 109.993 108.800 0.023 0.000 2.632 134 G HA2 -0.214 4.132 3.960 0.644 0.000 0.224 134 G HA3 -0.214 4.132 3.960 0.644 0.000 0.224 134 G C -0.917 173.998 174.900 0.025 0.000 1.341 134 G CA -0.074 45.038 45.100 0.020 0.000 0.880 134 G HN 0.494 nan 8.290 nan 0.000 0.566 135 E N 0.470 120.683 120.200 0.020 0.000 2.081 135 E HA 0.683 5.419 4.350 0.644 0.000 0.276 135 E C 0.483 177.094 176.600 0.018 0.000 0.950 135 E CA 0.552 56.970 56.400 0.030 0.000 0.776 135 E CB 0.763 30.483 29.700 0.033 0.000 1.094 135 E HN 1.196 nan 8.360 nan 0.000 0.402 136 A N 3.757 126.594 122.820 0.028 0.000 2.281 136 A HA 0.359 5.065 4.320 0.644 0.000 0.329 136 A C 0.540 178.143 177.584 0.032 0.000 1.122 136 A CA -0.533 51.510 52.037 0.009 0.000 0.850 136 A CB 0.708 19.716 19.000 0.014 0.000 1.207 136 A HN 0.716 nan 8.150 nan 0.000 0.495 137 D N 0.067 120.454 120.400 -0.021 0.000 2.117 137 D HA -0.053 4.974 4.640 0.644 0.000 0.197 137 D C 0.182 176.532 176.300 0.084 0.000 0.987 137 D CA 1.730 55.715 54.000 -0.024 0.000 0.829 137 D CB 0.039 40.633 40.800 -0.344 0.000 0.961 137 D HN 0.487 nan 8.370 nan 0.000 0.460 138 I N 2.041 122.652 120.570 0.068 0.000 2.359 138 I HA 0.113 4.670 4.170 0.644 0.000 0.284 138 I C -0.226 176.022 176.117 0.218 0.000 1.018 138 I CA -0.544 60.861 61.300 0.175 0.000 1.173 138 I CB 1.142 39.231 38.000 0.148 0.000 1.326 138 I HN -0.242 nan 8.210 nan 0.000 0.462 139 N N 7.274 126.113 118.700 0.230 0.000 2.514 139 N HA 0.497 5.624 4.740 0.644 0.000 0.277 139 N C -0.654 175.034 175.510 0.296 0.000 1.126 139 N CA -0.047 53.150 53.050 0.244 0.000 0.978 139 N CB 2.124 40.761 38.487 0.251 0.000 1.106 139 N HN 0.423 nan 8.380 nan 0.000 0.461 140 I N 1.400 122.123 120.570 0.255 0.000 2.436 140 I HA 0.552 5.108 4.170 0.644 0.000 0.289 140 I C -0.322 175.822 176.117 0.045 0.000 1.010 140 I CA -0.483 60.955 61.300 0.231 0.000 1.098 140 I CB 1.781 39.916 38.000 0.226 0.000 1.266 140 I HN 0.451 nan 8.210 nan 0.000 0.434 141 A N 5.307 128.094 122.820 -0.055 0.000 2.606 141 A HA 0.812 5.519 4.320 0.644 0.000 0.293 141 A C -1.678 175.538 177.584 -0.614 0.000 1.082 141 A CA -0.458 51.338 52.037 -0.402 0.000 0.685 141 A CB 1.042 19.604 19.000 -0.730 0.000 1.284 141 A HN 0.433 nan 8.150 nan 0.000 0.408 142 F N 1.344 121.009 119.950 -0.475 0.000 2.385 142 F HA 0.668 5.601 4.527 0.675 0.000 0.360 142 F C -0.593 175.015 175.800 -0.320 0.000 1.122 142 F CA 0.119 57.949 58.000 -0.282 0.000 1.090 142 F CB 1.105 39.999 39.000 -0.176 0.000 1.150 142 F HN 0.452 nan 8.300 nan 0.000 0.472 143 Y N 1.428 121.824 120.300 0.160 0.000 2.576 143 Y HA 0.489 5.424 4.550 0.642 0.000 0.346 143 Y C -0.519 175.492 175.900 0.185 0.000 1.018 143 Y CA -1.528 56.622 58.100 0.083 0.000 1.050 143 Y CB 1.830 40.162 38.460 -0.213 0.000 1.280 143 Y HN 0.438 nan 8.280 nan 0.000 0.474 144 Q N 2.021 122.058 119.800 0.395 0.000 2.377 144 Q HA 0.629 5.355 4.340 0.644 0.000 0.271 144 Q C -0.074 176.150 176.000 0.374 0.000 1.077 144 Q CA -0.858 55.157 55.803 0.353 0.000 0.820 144 Q CB 2.722 31.601 28.738 0.235 0.000 1.347 144 Q HN 0.758 nan 8.270 nan 0.000 0.444 145 R N 0.318 121.049 120.500 0.385 0.000 3.750 145 R HA -0.179 4.548 4.340 0.644 0.000 0.495 145 R C -0.611 175.864 176.300 0.292 0.000 0.241 145 R CA 1.710 57.984 56.100 0.290 0.000 1.551 145 R CB -2.251 28.156 30.300 0.179 0.000 0.956 145 R HN 0.887 nan 8.270 nan 0.000 0.584 146 D N 3.126 123.615 120.400 0.149 0.000 2.371 146 D HA 0.098 5.124 4.640 0.644 0.000 0.256 146 D C 1.040 177.371 176.300 0.051 0.000 1.193 146 D CA 0.554 54.576 54.000 0.037 0.000 0.881 146 D CB 0.064 40.864 40.800 0.001 0.000 1.143 146 D HN 0.557 nan 8.370 nan 0.000 0.473 147 H N 0.602 119.616 119.070 -0.094 0.000 2.904 147 H HA 0.338 5.278 4.556 0.640 0.000 0.242 147 H C 0.872 176.037 175.328 -0.272 0.000 1.193 147 H CA -0.174 55.733 56.048 -0.234 0.000 0.946 147 H CB 0.087 29.660 29.762 -0.314 0.000 2.135 147 H HN 0.565 nan 8.280 nan 0.000 0.652 148 G N 2.605 111.237 108.800 -0.281 0.000 2.175 148 G HA2 -0.307 4.039 3.960 0.644 0.000 0.244 148 G HA3 -0.307 4.039 3.960 0.644 0.000 0.244 148 G C 0.342 175.141 174.900 -0.169 0.000 0.982 148 G CA 0.484 45.469 45.100 -0.192 0.000 0.641 148 G HN 0.599 nan 8.290 nan 0.000 0.527 149 D N -0.708 119.552 120.400 -0.233 0.000 2.503 149 D HA 0.249 5.275 4.640 0.644 0.000 0.218 149 D C 0.910 177.155 176.300 -0.092 0.000 1.183 149 D CA 0.094 54.034 54.000 -0.100 0.000 0.827 149 D CB -0.399 40.456 40.800 0.092 0.000 1.034 149 D HN 0.266 nan 8.370 nan 0.000 0.510 150 N N -0.662 117.947 118.700 -0.152 0.000 2.863 150 N HA -0.190 4.936 4.740 0.644 0.000 0.245 150 N C -1.075 174.363 175.510 -0.119 0.000 1.001 150 N CA 1.060 54.043 53.050 -0.112 0.000 0.901 150 N CB -1.576 36.870 38.487 -0.069 0.000 1.124 150 N HN 0.141 nan 8.380 nan 0.000 0.582 151 S N 0.929 116.527 115.700 -0.170 0.000 2.150 151 S HA 0.334 5.191 4.470 0.644 0.000 0.171 151 S C -2.548 171.972 174.600 -0.133 0.000 1.620 151 S CA -0.832 57.279 58.200 -0.150 0.000 1.190 151 S CB 1.670 64.704 63.200 -0.277 0.000 1.102 151 S HN 0.178 nan 8.310 nan 0.000 0.464 152 P HA 0.164 nan 4.420 nan 0.000 0.269 152 P C -0.334 177.008 177.300 0.070 0.000 1.209 152 P CA -0.305 62.771 63.100 -0.041 0.000 0.776 152 P CB 0.416 32.124 31.700 0.014 0.000 0.876 153 F N 1.628 121.759 119.950 0.301 0.000 2.390 153 F HA 0.126 5.027 4.527 0.624 0.000 0.307 153 F C 1.671 177.538 175.800 0.111 0.000 1.227 153 F CA 0.222 58.327 58.000 0.176 0.000 1.179 153 F CB 0.032 39.108 39.000 0.128 0.000 1.280 153 F HN 0.337 nan 8.300 nan 0.000 0.548 154 D N -1.327 119.260 120.400 0.312 0.000 2.563 154 D HA 0.343 5.369 4.640 0.644 0.000 0.237 154 D C 0.715 177.075 176.300 0.100 0.000 1.282 154 D CA 0.352 54.449 54.000 0.161 0.000 0.816 154 D CB 0.002 40.876 40.800 0.122 0.000 1.066 154 D HN 0.768 nan 8.370 nan 0.000 0.501 155 G N 1.067 109.928 108.800 0.102 0.000 2.693 155 G HA2 -0.204 4.142 3.960 0.644 0.000 0.226 155 G HA3 -0.204 4.142 3.960 0.644 0.000 0.226 155 G C -2.604 172.291 174.900 -0.008 0.000 1.354 155 G CA -0.766 44.363 45.100 0.048 0.000 0.873 155 G HN 0.231 nan 8.290 nan 0.000 0.562 156 P HA 0.144 nan 4.420 nan 0.000 0.264 156 P C 0.625 177.897 177.300 -0.047 0.000 1.183 156 P CA 0.969 64.040 63.100 -0.048 0.000 0.763 156 P CB 0.233 31.915 31.700 -0.030 0.000 0.807 157 N N 0.951 119.604 118.700 -0.079 0.000 5.393 157 N HA -0.231 4.896 4.740 0.644 0.000 0.330 157 N C 0.857 176.293 175.510 -0.123 0.000 0.915 157 N CA 1.470 54.473 53.050 -0.079 0.000 1.070 157 N CB -1.571 36.931 38.487 0.025 0.000 0.848 157 N HN 0.779 nan 8.380 nan 0.000 0.486 158 G N 0.087 108.836 108.800 -0.084 0.000 2.622 158 G HA2 -0.329 4.017 3.960 0.644 0.000 0.307 158 G HA3 -0.329 4.017 3.960 0.644 0.000 0.307 158 G C 0.109 174.942 174.900 -0.112 0.000 1.226 158 G CA 0.666 45.729 45.100 -0.063 0.000 0.997 158 G HN 0.873 nan 8.290 nan 0.000 0.551 159 I N 2.215 122.760 120.570 -0.041 0.000 2.598 159 I HA 0.178 4.735 4.170 0.644 0.000 0.284 159 I C 1.659 177.680 176.117 -0.159 0.000 1.140 159 I CA -0.007 61.282 61.300 -0.018 0.000 1.420 159 I CB 0.750 38.853 38.000 0.171 0.000 1.387 159 I HN 0.415 nan 8.210 nan 0.000 0.553 160 L N 6.287 127.361 121.223 -0.249 0.000 2.408 160 L HA 0.461 5.187 4.340 0.644 0.000 0.215 160 L C 0.824 177.530 176.870 -0.273 0.000 1.081 160 L CA 0.133 54.755 54.840 -0.362 0.000 0.840 160 L CB -0.192 41.580 42.059 -0.479 0.000 1.002 160 L HN 0.790 nan 8.230 nan 0.000 0.468 161 A N -0.778 121.911 122.820 -0.217 0.000 2.522 161 A HA 0.585 5.291 4.320 0.644 0.000 0.291 161 A C -1.476 176.097 177.584 -0.018 0.000 1.039 161 A CA -0.618 51.246 52.037 -0.289 0.000 0.643 161 A CB 0.874 19.553 19.000 -0.535 0.000 1.310 161 A HN 0.333 nan 8.150 nan 0.000 0.436 162 H N -1.197 117.900 119.070 0.046 0.000 2.990 162 H HA 0.889 5.819 4.556 0.623 0.000 0.336 162 H C -0.700 174.522 175.328 -0.175 0.000 1.306 162 H CA -0.724 55.298 56.048 -0.043 0.000 1.118 162 H CB 1.590 31.312 29.762 -0.066 0.000 1.856 162 H HN 1.852 nan 8.280 nan 0.000 0.538 163 A N 1.137 123.920 122.820 -0.061 0.000 2.606 163 A HA 0.596 5.302 4.320 0.644 0.000 0.293 163 A C -2.050 175.342 177.584 -0.320 0.000 1.082 163 A CA -0.767 51.224 52.037 -0.077 0.000 0.685 163 A CB 1.609 20.676 19.000 0.111 0.000 1.284 163 A HN 0.407 nan 8.150 nan 0.000 0.408 164 F N 1.349 121.265 119.950 -0.058 0.000 2.422 164 F HA 0.453 5.349 4.527 0.616 0.000 0.333 164 F C 1.197 176.975 175.800 -0.036 0.000 1.095 164 F CA -0.249 57.700 58.000 -0.086 0.000 1.038 164 F CB 1.692 40.641 39.000 -0.085 0.000 1.156 164 F HN 0.735 nan 8.300 nan 0.000 0.483 165 Q N 2.482 122.321 119.800 0.064 0.000 2.479 165 Q HA 0.219 4.946 4.340 0.644 0.000 0.267 165 Q C -2.641 173.299 176.000 -0.099 0.000 1.071 165 Q CA -1.759 54.032 55.803 -0.020 0.000 0.935 165 Q CB -0.299 28.391 28.738 -0.081 0.000 1.295 165 Q HN 0.262 nan 8.270 nan 0.000 0.476 166 P HA 0.107 nan 4.420 nan 0.000 0.263 166 P C -0.365 176.520 177.300 -0.691 0.000 1.175 166 P CA 0.972 63.537 63.100 -0.890 0.000 0.761 166 P CB 0.403 31.398 31.700 -1.176 0.000 0.794 167 G N 1.251 109.577 108.800 -0.789 0.000 2.320 167 G HA2 0.110 4.456 3.960 0.644 0.000 0.297 167 G HA3 0.110 4.456 3.960 0.644 0.000 0.297 167 G C -1.613 173.198 174.900 -0.148 0.000 1.344 167 G CA -0.787 44.094 45.100 -0.365 0.000 0.851 167 G HN 0.406 nan 8.290 nan 0.000 0.567 168 Q N -0.409 119.361 119.800 -0.050 0.000 2.443 168 Q HA 0.465 5.191 4.340 0.644 0.000 0.232 168 Q C 1.355 177.365 176.000 0.018 0.000 1.026 168 Q CA 0.805 56.628 55.803 0.033 0.000 0.924 168 Q CB 1.010 29.761 28.738 0.021 0.000 1.256 168 Q HN 2.016 nan 8.270 nan 0.000 0.519 169 G N 1.031 109.855 108.800 0.041 0.000 2.596 169 G HA2 -0.380 3.967 3.960 0.644 0.000 0.304 169 G HA3 -0.380 3.967 3.960 0.644 0.000 0.304 169 G C 0.616 175.509 174.900 -0.012 0.000 1.189 169 G CA 0.474 45.578 45.100 0.007 0.000 0.986 169 G HN 0.656 nan 8.290 nan 0.000 0.548 170 I N 3.789 124.286 120.570 -0.121 0.000 2.700 170 I HA 0.252 4.808 4.170 0.644 0.000 0.261 170 I C 2.123 178.108 176.117 -0.220 0.000 1.219 170 I CA 1.625 62.753 61.300 -0.287 0.000 1.463 170 I CB -0.792 36.829 38.000 -0.631 0.000 1.092 170 I HN 0.934 nan 8.210 nan 0.000 0.452 171 G N -0.083 108.674 108.800 -0.072 0.000 2.321 171 G HA2 0.304 4.650 3.960 0.644 0.000 0.237 171 G HA3 0.304 4.650 3.960 0.644 0.000 0.237 171 G C 1.130 176.163 174.900 0.222 0.000 1.282 171 G CA 0.125 45.245 45.100 0.033 0.000 0.886 171 G HN 0.854 nan 8.290 nan 0.000 0.528 172 G N 2.114 111.097 108.800 0.304 0.000 2.267 172 G HA2 -0.285 4.062 3.960 0.644 0.000 0.257 172 G HA3 -0.285 4.062 3.960 0.644 0.000 0.257 172 G C 0.342 175.475 174.900 0.388 0.000 0.998 172 G CA 0.564 45.967 45.100 0.506 0.000 0.620 172 G HN 0.834 nan 8.290 nan 0.000 0.529 173 D N 1.160 121.745 120.400 0.308 0.000 2.399 173 D HA 0.592 5.619 4.640 0.644 0.000 0.241 173 D C 0.508 176.958 176.300 0.250 0.000 1.133 173 D CA 1.111 55.267 54.000 0.260 0.000 0.890 173 D CB 1.290 42.187 40.800 0.160 0.000 1.201 173 D HN 0.902 nan 8.370 nan 0.000 0.432 174 A N 2.236 125.199 122.820 0.238 0.000 2.343 174 A HA 0.516 5.222 4.320 0.644 0.000 0.308 174 A C -1.056 176.616 177.584 0.147 0.000 1.092 174 A CA -0.641 51.479 52.037 0.137 0.000 0.751 174 A CB 0.632 19.803 19.000 0.285 0.000 1.203 174 A HN 0.681 nan 8.150 nan 0.000 0.452 175 H N 0.718 119.799 119.070 0.019 0.000 2.495 175 H HA 0.610 5.568 4.556 0.671 0.000 0.348 175 H C -1.537 173.563 175.328 -0.379 0.000 1.113 175 H CA -0.526 55.536 56.048 0.022 0.000 1.195 175 H CB 1.900 31.877 29.762 0.357 0.000 1.521 175 H HN 0.573 nan 8.280 nan 0.000 0.509 176 F N 0.771 120.585 119.950 -0.226 0.000 2.495 176 F HA 0.106 5.012 4.527 0.631 0.000 0.327 176 F C 0.277 175.812 175.800 -0.441 0.000 1.103 176 F CA -1.036 56.680 58.000 -0.474 0.000 0.949 176 F CB 1.375 39.743 39.000 -1.052 0.000 1.142 176 F HN 0.512 nan 8.300 nan 0.000 0.457 177 D N 2.379 122.449 120.400 -0.550 0.000 2.346 177 D HA 0.192 5.219 4.640 0.644 0.000 0.260 177 D C 0.976 177.388 176.300 0.186 0.000 1.252 177 D CA 0.240 53.842 54.000 -0.664 0.000 0.895 177 D CB 1.439 41.692 40.800 -0.913 0.000 1.097 177 D HN 0.678 nan 8.370 nan 0.000 0.489 178 A N 4.364 127.332 122.820 0.247 0.000 2.070 178 A HA -0.158 4.548 4.320 0.644 0.000 0.220 178 A C 1.701 179.429 177.584 0.240 0.000 1.159 178 A CA 1.053 53.314 52.037 0.373 0.000 0.656 178 A CB -0.213 18.954 19.000 0.278 0.000 0.800 178 A HN 0.706 nan 8.150 nan 0.000 0.453 179 E N 0.231 120.500 120.200 0.115 0.000 2.502 179 E HA -0.013 4.723 4.350 0.644 0.000 0.194 179 E C -0.154 176.403 176.600 -0.073 0.000 1.062 179 E CA -0.098 56.320 56.400 0.031 0.000 0.867 179 E CB 0.152 29.869 29.700 0.029 0.000 0.888 179 E HN 0.564 nan 8.360 nan 0.000 0.510 180 E N 1.071 121.161 120.200 -0.184 0.000 2.371 180 E HA 0.104 4.840 4.350 0.644 0.000 0.257 180 E C -0.114 176.189 176.600 -0.495 0.000 1.134 180 E CA 0.008 56.121 56.400 -0.477 0.000 0.919 180 E CB 0.756 29.806 29.700 -1.083 0.000 1.025 180 E HN -0.158 nan 8.360 nan 0.000 0.438 181 T N 1.770 116.079 114.554 -0.409 0.000 2.794 181 T HA 0.199 4.935 4.350 0.644 0.000 0.296 181 T C -0.479 173.963 174.700 -0.430 0.000 0.949 181 T CA -0.075 61.842 62.100 -0.306 0.000 1.101 181 T CB 0.033 68.773 68.868 -0.212 0.000 0.905 181 T HN 0.215 nan 8.240 nan 0.000 0.516 182 W N 2.476 123.789 121.300 0.021 0.000 2.475 182 W HA 0.504 5.557 4.660 0.655 0.000 0.317 182 W C 0.632 177.158 176.519 0.011 0.000 1.046 182 W CA -0.852 56.517 57.345 0.041 0.000 1.215 182 W CB 1.441 30.926 29.460 0.041 0.000 1.335 182 W HN 0.691 nan 8.180 nan 0.000 0.471 183 T N -0.766 113.959 114.554 0.286 0.000 2.907 183 T HA 0.371 5.107 4.350 0.644 0.000 0.290 183 T C -0.045 174.762 174.700 0.178 0.000 1.066 183 T CA -0.969 61.222 62.100 0.152 0.000 1.012 183 T CB 1.628 70.524 68.868 0.047 0.000 1.184 183 T HN 0.401 nan 8.240 nan 0.000 0.522 184 N N -0.257 118.513 118.700 0.116 0.000 2.401 184 N HA 0.249 5.375 4.740 0.644 0.000 0.264 184 N C 0.107 175.677 175.510 0.100 0.000 1.238 184 N CA -0.286 52.838 53.050 0.124 0.000 0.889 184 N CB 0.291 38.826 38.487 0.081 0.000 1.196 184 N HN 0.941 nan 8.380 nan 0.000 0.511 185 T N -4.181 110.407 114.554 0.057 0.000 2.645 185 T HA 0.382 5.118 4.350 0.644 0.000 0.273 185 T C 0.919 175.438 174.700 -0.301 0.000 0.960 185 T CA -0.048 62.021 62.100 -0.052 0.000 1.051 185 T CB 0.643 69.455 68.868 -0.094 0.000 1.366 185 T HN -0.007 nan 8.240 nan 0.000 0.536 186 S N -0.299 115.001 115.700 -0.667 0.000 2.555 186 S HA 0.321 5.177 4.470 0.644 0.000 0.230 186 S C 1.114 175.291 174.600 -0.705 0.000 0.978 186 S CA -0.088 57.233 58.200 -1.465 0.000 0.934 186 S CB -0.989 61.562 63.200 -1.081 0.000 0.766 186 S HN 1.128 nan 8.310 nan 0.000 0.533 187 A N 2.323 124.916 122.820 -0.378 0.000 2.425 187 A HA 0.414 5.120 4.320 0.644 0.000 0.249 187 A C 0.169 177.588 177.584 -0.276 0.000 1.084 187 A CA -0.639 51.236 52.037 -0.271 0.000 0.781 187 A CB -0.076 18.804 19.000 -0.200 0.000 1.019 187 A HN 0.389 nan 8.150 nan 0.000 0.490 188 N N 0.817 119.269 118.700 -0.414 0.000 2.411 188 N HA 0.213 5.339 4.740 0.644 0.000 0.261 188 N C -1.241 173.853 175.510 -0.694 0.000 1.248 188 N CA 1.031 53.564 53.050 -0.863 0.000 0.885 188 N CB -0.112 37.503 38.487 -1.454 0.000 1.062 188 N HN 0.524 nan 8.380 nan 0.000 0.471 189 Y N 0.121 120.232 120.300 -0.315 0.000 2.409 189 Y HA 0.257 5.196 4.550 0.649 0.000 0.343 189 Y C 0.762 176.701 175.900 0.065 0.000 0.973 189 Y CA -0.990 56.912 58.100 -0.330 0.000 1.064 189 Y CB 1.208 39.239 38.460 -0.715 0.000 1.207 189 Y HN 0.408 nan 8.280 nan 0.000 0.452 190 N N 3.287 122.246 118.700 0.430 0.000 2.431 190 N HA -0.036 5.090 4.740 0.644 0.000 0.265 190 N C 0.717 176.526 175.510 0.499 0.000 1.184 190 N CA 0.086 53.428 53.050 0.487 0.000 0.943 190 N CB 0.922 39.785 38.487 0.626 0.000 1.080 190 N HN 0.833 nan 8.380 nan 0.000 0.477 191 L N 6.715 128.204 121.223 0.443 0.000 2.046 191 L HA -0.084 4.643 4.340 0.644 0.000 0.208 191 L C 1.902 178.841 176.870 0.115 0.000 1.077 191 L CA 1.659 56.652 54.840 0.254 0.000 0.747 191 L CB -1.012 41.089 42.059 0.070 0.000 0.896 191 L HN 0.653 nan 8.230 nan 0.000 0.432 192 F N -0.144 119.826 119.950 0.033 0.000 2.091 192 F HA -0.263 4.659 4.527 0.659 0.000 0.299 192 F C 2.003 177.766 175.800 -0.061 0.000 1.103 192 F CA 2.102 60.079 58.000 -0.039 0.000 1.228 192 F CB -0.570 38.417 39.000 -0.021 0.000 0.984 192 F HN 0.082 nan 8.300 nan 0.000 0.477 193 L N -0.561 120.473 121.223 -0.316 0.000 2.056 193 L HA -0.186 4.541 4.340 0.644 0.000 0.207 193 L C 2.423 179.204 176.870 -0.148 0.000 1.078 193 L CA 1.010 55.580 54.840 -0.450 0.000 0.749 193 L CB -0.848 41.094 42.059 -0.195 0.000 0.901 193 L HN 0.059 nan 8.230 nan 0.000 0.433 194 V N 0.205 120.185 119.914 0.110 0.000 2.295 194 V HA -0.300 4.206 4.120 0.644 0.000 0.246 194 V C 2.790 178.891 176.094 0.013 0.000 1.049 194 V CA 1.858 64.256 62.300 0.163 0.000 1.024 194 V CB -0.958 31.084 31.823 0.366 0.000 0.648 194 V HN 0.480 nan 8.190 nan 0.000 0.447 195 A N 0.067 122.825 122.820 -0.103 0.000 1.908 195 A HA -0.162 4.544 4.320 0.644 0.000 0.218 195 A C 2.449 179.561 177.584 -0.788 0.000 1.181 195 A CA 2.246 53.978 52.037 -0.508 0.000 0.627 195 A CB -0.865 17.739 19.000 -0.659 0.000 0.818 195 A HN 0.592 nan 8.150 nan 0.000 0.445 196 A N -0.800 121.740 122.820 -0.466 0.000 1.883 196 A HA -0.232 4.474 4.320 0.644 0.000 0.217 196 A C 2.019 179.682 177.584 0.132 0.000 1.186 196 A CA 2.226 54.151 52.037 -0.187 0.000 0.624 196 A CB -0.986 17.757 19.000 -0.429 0.000 0.822 196 A HN 0.841 nan 8.150 nan 0.000 0.444 197 H N -0.366 118.668 119.070 -0.059 0.000 2.293 197 H HA -0.118 4.823 4.556 0.642 0.000 0.300 197 H C 1.998 177.273 175.328 -0.087 0.000 1.082 197 H CA 1.893 57.949 56.048 0.012 0.000 1.308 197 H CB 0.046 29.816 29.762 0.012 0.000 1.375 197 H HN 0.385 nan 8.280 nan 0.000 0.495 198 E N 0.273 120.480 120.200 0.012 0.000 2.085 198 E HA -0.156 4.580 4.350 0.644 0.000 0.194 198 E C 2.075 178.672 176.600 -0.005 0.000 0.994 198 E CA 0.772 57.157 56.400 -0.026 0.000 0.801 198 E CB -0.450 29.114 29.700 -0.226 0.000 0.743 198 E HN 0.531 nan 8.360 nan 0.000 0.453 199 F N 0.835 120.716 119.950 -0.115 0.000 2.293 199 F HA 0.027 4.530 4.527 -0.040 0.000 0.300 199 F C 2.422 177.914 175.800 -0.513 0.000 1.086 199 F CA 0.711 58.563 58.000 -0.247 0.000 1.375 199 F CB -1.444 37.339 39.000 -0.361 0.000 1.045 199 F HN 0.059 nan 8.300 nan 0.000 0.516 200 G N -0.248 108.278 108.800 -0.457 0.000 2.476 200 G HA2 -0.262 4.084 3.960 0.644 0.000 0.218 200 G HA3 -0.262 4.084 3.960 0.644 0.000 0.218 200 G C 1.623 176.244 174.900 -0.465 0.000 1.164 200 G CA 1.073 45.648 45.100 -0.876 0.000 0.768 200 G HN 0.337 nan 8.290 nan 0.000 0.560 201 H N 0.794 119.732 119.070 -0.220 0.000 2.353 201 H HA -0.007 4.908 4.556 0.600 0.000 0.300 201 H C 3.024 178.330 175.328 -0.037 0.000 1.090 201 H CA 1.365 57.325 56.048 -0.145 0.000 1.327 201 H CB -0.598 29.078 29.762 -0.144 0.000 1.383 201 H HN 0.281 nan 8.280 nan 0.000 0.508 202 S N 0.474 116.279 115.700 0.176 0.000 2.419 202 S HA -0.072 4.784 4.470 0.644 0.000 0.235 202 S C 2.135 176.970 174.600 0.393 0.000 1.019 202 S CA 0.759 59.135 58.200 0.293 0.000 0.982 202 S CB -0.104 63.297 63.200 0.334 0.000 0.789 202 S HN 0.301 nan 8.310 nan 0.000 0.490 203 L N -0.449 120.901 121.223 0.213 0.000 2.616 203 L HA 0.324 5.050 4.340 0.644 0.000 0.229 203 L C 1.573 178.597 176.870 0.256 0.000 1.110 203 L CA 0.415 55.459 54.840 0.340 0.000 0.884 203 L CB 0.131 42.266 42.059 0.127 0.000 1.115 203 L HN 0.472 nan 8.230 nan 0.000 0.481 204 G N 0.060 108.903 108.800 0.072 0.000 2.183 204 G HA2 -0.165 4.182 3.960 0.644 0.000 0.168 204 G HA3 -0.165 4.182 3.960 0.644 0.000 0.168 204 G C -0.236 174.647 174.900 -0.028 0.000 1.008 204 G CA -0.667 44.430 45.100 -0.005 0.000 0.677 204 G HN 0.047 nan 8.290 nan 0.000 0.498 205 L N 1.401 122.594 121.223 -0.050 0.000 2.375 205 L HA 0.812 5.538 4.340 0.644 0.000 0.271 205 L C 0.997 177.878 176.870 0.019 0.000 1.107 205 L CA 0.458 55.269 54.840 -0.048 0.000 0.806 205 L CB 1.292 43.282 42.059 -0.115 0.000 1.146 205 L HN 0.407 nan 8.230 nan 0.000 0.447 206 A N 1.409 124.240 122.820 0.019 0.000 2.298 206 A HA 0.506 5.212 4.320 0.644 0.000 0.302 206 A C -0.313 177.318 177.584 0.078 0.000 1.177 206 A CA -0.443 51.610 52.037 0.028 0.000 0.912 206 A CB 0.028 19.023 19.000 -0.008 0.000 1.331 206 A HN 0.762 nan 8.150 nan 0.000 0.504 207 H N -0.343 118.815 119.070 0.147 0.000 2.771 207 H HA 0.326 5.266 4.556 0.641 0.000 0.364 207 H C 0.440 175.823 175.328 0.091 0.000 1.133 207 H CA 0.680 56.799 56.048 0.119 0.000 1.423 207 H CB 0.772 30.599 29.762 0.108 0.000 1.425 207 H HN 0.567 nan 8.280 nan 0.000 0.606 208 S N 0.359 116.219 115.700 0.266 0.000 2.608 208 S HA 0.110 4.966 4.470 0.644 0.000 0.291 208 S C 1.064 175.814 174.600 0.249 0.000 1.146 208 S CA -0.372 57.957 58.200 0.216 0.000 1.043 208 S CB 0.948 64.274 63.200 0.211 0.000 1.037 208 S HN 0.736 nan 8.310 nan 0.000 0.520 209 S N 1.748 117.576 115.700 0.213 0.000 2.548 209 S HA 0.108 4.964 4.470 0.644 0.000 0.215 209 S C 0.233 174.997 174.600 0.274 0.000 0.976 209 S CA -0.189 58.158 58.200 0.246 0.000 0.908 209 S CB -0.213 63.076 63.200 0.147 0.000 0.781 209 S HN 0.732 nan 8.310 nan 0.000 0.519 210 D N 3.648 124.166 120.400 0.198 0.000 2.339 210 D HA 0.214 5.240 4.640 0.644 0.000 0.256 210 D C -1.497 174.739 176.300 -0.107 0.000 1.214 210 D CA -2.111 51.923 54.000 0.057 0.000 0.877 210 D CB 1.636 42.463 40.800 0.044 0.000 1.111 210 D HN 0.082 nan 8.370 nan 0.000 0.478 211 P HA -0.031 nan 4.420 nan 0.000 0.225 211 P C 1.058 178.037 177.300 -0.534 0.000 1.148 211 P CA 0.530 63.022 63.100 -1.014 0.000 0.779 211 P CB 0.273 31.566 31.700 -0.677 0.000 0.780 212 G N -0.600 108.051 108.800 -0.248 0.000 2.939 212 G HA2 0.266 4.612 3.960 0.644 0.000 0.210 212 G HA3 0.266 4.612 3.960 0.644 0.000 0.210 212 G C 0.633 175.498 174.900 -0.058 0.000 1.160 212 G CA 0.234 45.254 45.100 -0.134 0.000 0.770 212 G HN 0.439 nan 8.290 nan 0.000 0.543 213 A N 0.150 122.963 122.820 -0.011 0.000 2.354 213 A HA 0.534 5.240 4.320 0.644 0.000 0.269 213 A C 1.321 178.988 177.584 0.137 0.000 1.109 213 A CA -0.560 51.521 52.037 0.075 0.000 0.800 213 A CB 0.799 19.875 19.000 0.126 0.000 1.045 213 A HN 0.276 nan 8.150 nan 0.000 0.489 214 L N 2.115 123.421 121.223 0.139 0.000 2.079 214 L HA -0.134 4.592 4.340 0.644 0.000 0.210 214 L C 1.760 178.814 176.870 0.307 0.000 1.081 214 L CA 1.981 56.936 54.840 0.192 0.000 0.752 214 L CB -0.372 41.776 42.059 0.148 0.000 0.896 214 L HN 0.682 nan 8.230 nan 0.000 0.433 215 M N -1.293 118.458 119.600 0.251 0.000 2.628 215 M HA 0.014 4.880 4.480 0.644 0.000 0.232 215 M C 0.038 176.545 176.300 0.345 0.000 1.128 215 M CA -0.270 55.152 55.300 0.203 0.000 1.040 215 M CB -1.593 31.070 32.600 0.105 0.000 1.608 215 M HN 0.153 nan 8.290 nan 0.000 0.507 216 Y N 2.644 123.047 120.300 0.171 0.000 2.702 216 Y HA 0.012 4.947 4.550 0.641 0.000 0.336 216 Y C -1.363 174.524 175.900 -0.021 0.000 1.235 216 Y CA -0.967 57.175 58.100 0.070 0.000 1.492 216 Y CB 0.369 38.850 38.460 0.035 0.000 1.308 216 Y HN 0.066 nan 8.280 nan 0.000 0.589 217 P HA -0.109 nan 4.420 nan 0.000 0.220 217 P C -0.914 176.128 177.300 -0.431 0.000 1.148 217 P CA 1.530 64.139 63.100 -0.818 0.000 0.803 217 P CB 0.229 31.467 31.700 -0.770 0.000 0.782 218 N N -1.477 117.055 118.700 -0.280 0.000 2.399 218 N HA 0.210 5.336 4.740 0.644 0.000 0.295 218 N C -0.837 174.742 175.510 0.116 0.000 1.048 218 N CA -0.847 52.184 53.050 -0.033 0.000 0.886 218 N CB 0.808 39.325 38.487 0.050 0.000 1.185 218 N HN -0.060 nan 8.380 nan 0.000 0.487 219 Y N 2.120 122.407 120.300 -0.022 0.000 2.511 219 Y HA 0.331 5.262 4.550 0.635 0.000 0.332 219 Y C -0.568 175.396 175.900 0.107 0.000 1.177 219 Y CA -0.409 57.709 58.100 0.030 0.000 1.422 219 Y CB 0.405 38.888 38.460 0.038 0.000 1.271 219 Y HN 0.523 nan 8.280 nan 0.000 0.550 220 A N 7.197 129.730 122.820 -0.479 0.000 2.408 220 A HA 0.422 5.128 4.320 0.644 0.000 0.295 220 A C -1.626 175.585 177.584 -0.622 0.000 1.040 220 A CA -0.717 51.086 52.037 -0.390 0.000 0.707 220 A CB 0.295 19.212 19.000 -0.138 0.000 1.235 220 A HN 0.763 nan 8.150 nan 0.000 0.418 221 F N 2.185 121.809 119.950 -0.543 0.000 2.529 221 F HA 0.568 5.480 4.527 0.642 0.000 0.365 221 F C 0.488 176.193 175.800 -0.158 0.000 1.102 221 F CA 0.757 58.567 58.000 -0.318 0.000 1.271 221 F CB 0.577 39.538 39.000 -0.064 0.000 1.120 221 F HN 0.613 nan 8.300 nan 0.000 0.579 222 R N 3.363 123.207 120.500 -1.093 0.000 2.744 222 R HA 0.295 5.021 4.340 0.644 0.000 0.279 222 R C -1.006 174.691 176.300 -1.005 0.000 0.977 222 R CA -0.994 54.688 56.100 -0.696 0.000 0.906 222 R CB 1.181 31.342 30.300 -0.232 0.000 1.197 222 R HN 0.472 nan 8.270 nan 0.000 0.463 223 E N 1.303 121.267 120.200 -0.393 0.000 2.558 223 E HA -0.057 4.679 4.350 0.644 0.000 0.255 223 E C 0.531 177.108 176.600 -0.039 0.000 0.968 223 E CA 0.617 56.940 56.400 -0.128 0.000 0.939 223 E CB 0.590 30.318 29.700 0.046 0.000 0.921 223 E HN 0.790 nan 8.360 nan 0.000 0.477 224 T N -1.343 113.230 114.554 0.031 0.000 3.051 224 T HA -0.102 4.635 4.350 0.644 0.000 0.255 224 T C 1.780 176.524 174.700 0.074 0.000 1.085 224 T CA 0.592 62.751 62.100 0.098 0.000 1.109 224 T CB -0.006 68.940 68.868 0.130 0.000 0.921 224 T HN 0.346 nan 8.240 nan 0.000 0.488 225 S N 3.231 118.967 115.700 0.061 0.000 2.369 225 S HA -0.180 4.676 4.470 0.644 0.000 0.225 225 S C 1.456 176.067 174.600 0.018 0.000 1.043 225 S CA 1.254 59.468 58.200 0.022 0.000 1.074 225 S CB -0.666 62.554 63.200 0.033 0.000 0.962 225 S HN 0.548 nan 8.310 nan 0.000 0.433 226 N N 0.195 118.925 118.700 0.049 0.000 2.541 226 N HA 0.239 5.365 4.740 0.644 0.000 0.297 226 N C -1.123 174.426 175.510 0.065 0.000 1.503 226 N CA -0.244 52.828 53.050 0.038 0.000 0.919 226 N CB 0.447 38.941 38.487 0.011 0.000 1.305 226 N HN 0.487 nan 8.380 nan 0.000 0.501 227 Y N 2.712 123.018 120.300 0.009 0.000 2.620 227 Y HA -0.010 4.924 4.550 0.640 0.000 0.330 227 Y C 0.646 176.568 175.900 0.036 0.000 1.186 227 Y CA 0.094 58.219 58.100 0.042 0.000 1.467 227 Y CB 0.420 38.983 38.460 0.173 0.000 1.262 227 Y HN 0.095 nan 8.280 nan 0.000 0.550 228 S N 5.458 120.826 115.700 -0.553 0.000 2.599 228 S HA 0.549 5.406 4.470 0.644 0.000 0.287 228 S C -1.104 173.086 174.600 -0.682 0.000 1.105 228 S CA -1.227 56.726 58.200 -0.411 0.000 0.899 228 S CB 1.199 64.263 63.200 -0.225 0.000 1.100 228 S HN 0.720 nan 8.310 nan 0.000 0.482 229 L N 2.098 123.072 121.223 -0.415 0.000 2.559 229 L HA 0.221 4.947 4.340 0.644 0.000 0.274 229 L C -2.061 174.621 176.870 -0.314 0.000 1.205 229 L CA -1.278 53.327 54.840 -0.392 0.000 0.907 229 L CB -0.186 41.653 42.059 -0.366 0.000 1.153 229 L HN 0.514 nan 8.230 nan 0.000 0.490 230 P HA -0.041 nan 4.420 nan 0.000 0.268 230 P C 0.098 177.342 177.300 -0.094 0.000 1.208 230 P CA -0.195 62.809 63.100 -0.161 0.000 0.777 230 P CB 0.577 32.220 31.700 -0.094 0.000 0.875 231 Q N 1.447 121.208 119.800 -0.066 0.000 2.170 231 Q HA -0.216 4.511 4.340 0.644 0.000 0.203 231 Q C 1.531 177.534 176.000 0.006 0.000 0.976 231 Q CA 1.927 57.712 55.803 -0.030 0.000 0.858 231 Q CB -0.884 27.839 28.738 -0.025 0.000 0.907 231 Q HN 0.497 nan 8.270 nan 0.000 0.433 232 D N -0.502 119.907 120.400 0.014 0.000 2.149 232 D HA -0.175 4.851 4.640 0.644 0.000 0.198 232 D C 1.027 177.379 176.300 0.087 0.000 0.990 232 D CA 1.570 55.599 54.000 0.049 0.000 0.839 232 D CB 0.037 40.869 40.800 0.053 0.000 0.948 232 D HN 0.332 nan 8.370 nan 0.000 0.460 233 D N -0.261 120.191 120.400 0.086 0.000 2.149 233 D HA -0.081 4.945 4.640 0.644 0.000 0.201 233 D C 2.305 178.724 176.300 0.199 0.000 0.972 233 D CA 0.461 54.564 54.000 0.172 0.000 0.835 233 D CB 0.016 40.879 40.800 0.104 0.000 0.966 233 D HN 0.388 nan 8.370 nan 0.000 0.476 234 I N 1.732 122.355 120.570 0.088 0.000 2.163 234 I HA -0.263 4.294 4.170 0.644 0.000 0.243 234 I C 1.981 178.175 176.117 0.129 0.000 1.085 234 I CA 1.122 62.482 61.300 0.101 0.000 1.347 234 I CB -0.195 37.826 38.000 0.035 0.000 1.044 234 I HN -0.162 nan 8.210 nan 0.000 0.408 235 D N 1.003 121.462 120.400 0.098 0.000 2.133 235 D HA -0.164 4.862 4.640 0.644 0.000 0.195 235 D C 2.171 178.539 176.300 0.113 0.000 0.997 235 D CA 1.698 55.751 54.000 0.090 0.000 0.840 235 D CB -0.665 40.175 40.800 0.067 0.000 0.947 235 D HN 0.432 nan 8.370 nan 0.000 0.452 236 G N 0.605 109.491 108.800 0.144 0.000 2.421 236 G HA2 -0.230 4.116 3.960 0.644 0.000 0.216 236 G HA3 -0.230 4.116 3.960 0.644 0.000 0.216 236 G C 1.693 176.699 174.900 0.176 0.000 1.171 236 G CA 0.452 45.641 45.100 0.147 0.000 0.775 236 G HN 0.271 nan 8.290 nan 0.000 0.543 237 I N 0.046 120.783 120.570 0.279 0.000 2.439 237 I HA -0.049 4.508 4.170 0.644 0.000 0.251 237 I C 2.696 178.994 176.117 0.301 0.000 1.139 237 I CA 0.961 62.469 61.300 0.346 0.000 1.438 237 I CB -0.045 38.267 38.000 0.520 0.000 1.085 237 I HN 0.094 nan 8.210 nan 0.000 0.427 238 Q N 0.330 120.261 119.800 0.219 0.000 2.124 238 Q HA -0.132 4.595 4.340 0.644 0.000 0.202 238 Q C 2.322 178.391 176.000 0.115 0.000 0.977 238 Q CA 1.613 57.514 55.803 0.164 0.000 0.850 238 Q CB -0.404 28.407 28.738 0.122 0.000 0.901 238 Q HN 0.645 nan 8.270 nan 0.000 0.429 239 A N 0.565 123.438 122.820 0.089 0.000 1.969 239 A HA -0.120 4.587 4.320 0.644 0.000 0.218 239 A C 2.052 179.631 177.584 -0.009 0.000 1.169 239 A CA 0.916 52.977 52.037 0.040 0.000 0.635 239 A CB -0.422 18.598 19.000 0.033 0.000 0.810 239 A HN 0.285 nan 8.150 nan 0.000 0.445 240 I N -2.823 117.727 120.570 -0.033 0.000 2.277 240 I HA -0.132 4.424 4.170 0.644 0.000 0.243 240 I C 1.076 176.988 176.117 -0.342 0.000 1.094 240 I CA 0.992 62.148 61.300 -0.240 0.000 1.393 240 I CB -0.101 37.665 38.000 -0.389 0.000 1.078 240 I HN 0.317 nan 8.210 nan 0.000 0.417 241 Y N 1.170 121.509 120.300 0.065 0.000 2.756 241 Y HA 0.420 5.350 4.550 0.633 0.000 0.300 241 Y C 0.888 176.821 175.900 0.055 0.000 1.113 241 Y CA -0.606 57.534 58.100 0.067 0.000 1.291 241 Y CB 0.074 38.587 38.460 0.088 0.000 1.175 241 Y HN -0.055 nan 8.280 nan 0.000 0.534 242 G N 0.000 108.868 108.800 0.114 0.000 5.446 242 G HA2 0.000 4.346 3.960 0.644 0.000 0.244 242 G HA3 0.000 4.346 3.960 0.644 0.000 0.244 242 G CA 0.000 45.152 45.100 0.086 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925