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 3h0y_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSXXXXXXX XXXXXXTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSS 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 175.882 176.300 -0.697 0.000 0.893 126 R CA 0.000 55.828 56.100 -0.453 0.000 0.921 126 R CB 0.000 29.999 30.300 -0.502 0.000 0.687 127 Q N 2.429 121.915 119.800 -0.524 0.000 2.417 127 Q HA 0.301 4.643 4.340 0.003 0.000 0.241 127 Q C -0.650 174.959 176.000 -0.652 0.000 1.008 127 Q CA -0.072 55.435 55.803 -0.494 0.000 0.901 127 Q CB 0.994 29.588 28.738 -0.240 0.000 1.259 127 Q HN 0.411 nan 8.270 nan 0.000 0.489 128 W N -0.389 120.765 121.300 -0.243 0.000 2.671 128 W HA 0.767 5.428 4.660 0.003 0.000 0.360 128 W C -0.563 175.451 176.519 -0.842 0.000 1.128 128 W CA -0.765 56.292 57.345 -0.480 0.000 1.184 128 W CB 1.883 31.091 29.460 -0.418 0.000 1.415 128 W HN 0.882 nan 8.180 nan 0.000 0.604 129 A N 0.198 122.623 122.820 -0.660 0.000 2.588 129 A HA 0.491 4.813 4.320 0.003 0.000 0.290 129 A C -0.393 176.954 177.584 -0.396 0.000 1.136 129 A CA -0.633 50.988 52.037 -0.693 0.000 0.681 129 A CB 0.974 19.809 19.000 -0.275 0.000 1.282 129 A HN 0.711 nan 8.150 nan 0.000 0.421 130 L N 0.582 121.727 121.223 -0.130 0.000 2.141 130 L HA -0.058 4.283 4.340 0.003 0.000 0.209 130 L C 2.241 179.169 176.870 0.098 0.000 1.094 130 L CA 2.999 57.866 54.840 0.044 0.000 0.763 130 L CB -0.714 41.322 42.059 -0.039 0.000 0.908 130 L HN 0.918 nan 8.230 nan 0.000 0.437 131 E N -1.956 118.242 120.200 -0.003 0.000 2.401 131 E HA -0.222 4.129 4.350 0.003 0.000 0.199 131 E C 1.001 177.550 176.600 -0.084 0.000 1.023 131 E CA 1.155 57.538 56.400 -0.028 0.000 0.859 131 E CB -0.445 29.226 29.700 -0.049 0.000 0.780 131 E HN 0.475 nan 8.360 nan 0.000 0.523 132 D N -0.023 120.273 120.400 -0.173 0.000 2.348 132 D HA 0.021 4.662 4.640 0.003 0.000 0.216 132 D C -0.379 175.505 176.300 -0.693 0.000 0.970 132 D CA 0.664 54.383 54.000 -0.468 0.000 0.889 132 D CB 0.032 40.432 40.800 -0.666 0.000 0.912 132 D HN 0.181 nan 8.370 nan 0.000 0.524 133 F N 0.612 120.536 119.950 -0.043 0.000 2.532 133 F HA 0.332 4.861 4.527 0.003 0.000 0.321 133 F C 0.554 176.336 175.800 -0.030 0.000 1.089 133 F CA -1.112 56.867 58.000 -0.035 0.000 0.926 133 F CB 1.571 40.552 39.000 -0.032 0.000 1.168 133 F HN -0.411 nan 8.300 nan 0.000 0.459 134 E N 2.989 123.275 120.200 0.143 0.000 2.227 134 E HA 0.464 4.815 4.350 0.003 0.000 0.282 134 E C -0.840 175.807 176.600 0.078 0.000 1.015 134 E CA -0.470 55.976 56.400 0.077 0.000 0.823 134 E CB 1.734 31.458 29.700 0.040 0.000 1.081 134 E HN 0.429 nan 8.360 nan 0.000 0.396 135 I N 2.274 122.862 120.570 0.030 0.000 2.385 135 I HA 0.302 4.473 4.170 0.003 0.000 0.294 135 I C 0.882 177.003 176.117 0.006 0.000 0.988 135 I CA -0.244 61.049 61.300 -0.011 0.000 1.265 135 I CB 1.463 39.379 38.000 -0.140 0.000 1.388 135 I HN 0.555 nan 8.210 nan 0.000 0.480 136 G N 4.661 113.487 108.800 0.044 0.000 2.890 136 G HA2 0.513 4.475 3.960 0.003 0.000 0.189 136 G HA3 0.513 4.475 3.960 0.003 0.000 0.189 136 G C -0.395 174.583 174.900 0.130 0.000 1.342 136 G CA -0.846 44.288 45.100 0.056 0.000 1.026 136 G HN 0.688 nan 8.290 nan 0.000 0.579 137 R N -0.371 120.194 120.500 0.110 0.000 2.679 137 R HA 0.418 4.760 4.340 0.003 0.000 0.269 137 R C -2.716 173.691 176.300 0.179 0.000 1.076 137 R CA -0.941 55.241 56.100 0.137 0.000 1.160 137 R CB -0.232 30.114 30.300 0.077 0.000 1.054 137 R HN 0.125 nan 8.270 nan 0.000 0.507 138 P HA 0.052 nan 4.420 nan 0.000 0.276 138 P C -0.195 177.068 177.300 -0.061 0.000 1.243 138 P CA -0.077 62.974 63.100 -0.081 0.000 0.768 138 P CB 0.676 32.308 31.700 -0.114 0.000 0.856 139 L N 1.709 122.879 121.223 -0.089 0.000 2.202 139 L HA 0.294 4.636 4.340 0.003 0.000 0.205 139 L C 1.254 178.099 176.870 -0.042 0.000 1.083 139 L CA 0.843 55.672 54.840 -0.017 0.000 0.790 139 L CB -0.316 41.762 42.059 0.032 0.000 0.942 139 L HN 0.505 nan 8.230 nan 0.000 0.452 140 G N -0.197 108.537 108.800 -0.109 0.000 2.759 140 G HA2 0.404 4.366 3.960 0.003 0.000 0.297 140 G HA3 0.404 4.366 3.960 0.003 0.000 0.297 140 G C -1.349 173.464 174.900 -0.144 0.000 1.434 140 G CA -0.617 44.425 45.100 -0.096 0.000 0.980 140 G HN -0.132 nan 8.290 nan 0.000 0.531 141 K N 1.658 121.993 120.400 -0.109 0.000 2.300 141 K HA 0.490 4.811 4.320 0.003 0.000 0.264 141 K C 0.748 177.297 176.600 -0.085 0.000 1.083 141 K CA -0.492 55.732 56.287 -0.105 0.000 0.958 141 K CB 1.850 34.302 32.500 -0.080 0.000 1.318 141 K HN 0.549 nan 8.250 nan 0.000 0.448 142 G N 1.208 109.962 108.800 -0.078 0.000 2.535 142 G HA2 0.015 3.976 3.960 0.003 0.000 0.282 142 G HA3 0.015 3.976 3.960 0.003 0.000 0.282 142 G C 0.569 175.418 174.900 -0.085 0.000 1.350 142 G CA -0.371 44.690 45.100 -0.064 0.000 1.039 142 G HN 0.541 nan 8.290 nan 0.000 0.509 143 K N -1.250 119.079 120.400 -0.118 0.000 2.031 143 K HA 0.037 4.359 4.320 0.003 0.000 0.205 143 K C 1.859 178.252 176.600 -0.344 0.000 1.049 143 K CA 1.042 57.163 56.287 -0.278 0.000 0.939 143 K CB -0.197 32.051 32.500 -0.419 0.000 0.717 143 K HN 0.378 nan 8.250 nan 0.000 0.438 144 F N 0.180 120.109 119.950 -0.035 0.000 2.789 144 F HA 0.254 4.783 4.527 0.003 0.000 0.300 144 F C 0.989 176.810 175.800 0.034 0.000 1.132 144 F CA 0.584 58.578 58.000 -0.010 0.000 1.404 144 F CB 1.042 40.031 39.000 -0.019 0.000 1.114 144 F HN 0.235 nan 8.300 nan 0.000 0.584 145 G N -0.352 108.530 108.800 0.136 0.000 2.356 145 G HA2 0.097 4.058 3.960 0.003 0.000 0.300 145 G HA3 0.097 4.058 3.960 0.003 0.000 0.300 145 G C -1.647 173.279 174.900 0.042 0.000 1.331 145 G CA -1.224 43.959 45.100 0.139 0.000 0.905 145 G HN 0.098 nan 8.290 nan 0.000 0.587 146 N N -1.590 117.120 118.700 0.018 0.000 2.477 146 N HA 0.614 5.356 4.740 0.003 0.000 0.284 146 N C -0.626 174.747 175.510 -0.229 0.000 1.182 146 N CA -0.749 52.187 53.050 -0.191 0.000 0.949 146 N CB 2.914 41.138 38.487 -0.439 0.000 1.204 146 N HN 0.662 nan 8.380 nan 0.000 0.526 147 V N 1.465 121.198 119.914 -0.302 0.000 2.459 147 V HA 0.498 4.619 4.120 0.003 0.000 0.295 147 V C -1.598 174.313 176.094 -0.304 0.000 1.029 147 V CA -0.318 61.875 62.300 -0.178 0.000 0.874 147 V CB 0.246 32.037 31.823 -0.053 0.000 0.985 147 V HN 0.564 nan 8.190 nan 0.000 0.438 148 Y N 4.540 124.855 120.300 0.026 0.000 2.509 148 Y HA 0.549 5.101 4.550 0.003 0.000 0.341 148 Y C 0.251 176.142 175.900 -0.015 0.000 1.038 148 Y CA -0.836 57.273 58.100 0.015 0.000 1.089 148 Y CB 1.894 40.368 38.460 0.023 0.000 1.241 148 Y HN 0.590 nan 8.280 nan 0.000 0.468 149 L N 2.286 123.578 121.223 0.115 0.000 2.426 149 L HA 0.605 4.947 4.340 0.003 0.000 0.271 149 L C -0.215 176.663 176.870 0.013 0.000 1.169 149 L CA -0.078 54.732 54.840 -0.050 0.000 0.836 149 L CB 0.528 42.493 42.059 -0.156 0.000 1.112 149 L HN 0.873 nan 8.230 nan 0.000 0.465 150 A N 5.176 127.984 122.820 -0.021 0.000 2.587 150 A HA 0.718 5.040 4.320 0.003 0.000 0.293 150 A C -1.220 176.409 177.584 0.075 0.000 1.087 150 A CA -0.729 51.338 52.037 0.050 0.000 0.692 150 A CB 1.791 20.826 19.000 0.057 0.000 1.291 150 A HN 0.729 nan 8.150 nan 0.000 0.407 151 R N 1.282 121.860 120.500 0.131 0.000 2.502 151 R HA 0.330 4.672 4.340 0.003 0.000 0.300 151 R C -0.949 175.448 176.300 0.162 0.000 0.984 151 R CA -0.467 55.710 56.100 0.127 0.000 0.882 151 R CB 1.272 31.603 30.300 0.051 0.000 1.180 151 R HN 0.775 nan 8.270 nan 0.000 0.444 152 E N 3.737 124.038 120.200 0.168 0.000 2.493 152 E HA -0.063 4.289 4.350 0.003 0.000 0.255 152 E C -0.025 176.535 176.600 -0.067 0.000 0.999 152 E CA 0.574 56.934 56.400 -0.066 0.000 0.934 152 E CB 0.888 30.559 29.700 -0.048 0.000 0.940 152 E HN 0.591 nan 8.360 nan 0.000 0.473 153 K N 3.263 123.574 120.400 -0.148 0.000 2.057 153 K HA -0.218 4.104 4.320 0.003 0.000 0.207 153 K C 1.880 178.448 176.600 -0.052 0.000 1.049 153 K CA 1.287 57.526 56.287 -0.080 0.000 0.931 153 K CB 0.068 32.509 32.500 -0.099 0.000 0.714 153 K HN 0.306 nan 8.250 nan 0.000 0.440 154 Q N 0.377 120.139 119.800 -0.063 0.000 2.083 154 Q HA -0.075 4.267 4.340 0.003 0.000 0.198 154 Q C 1.939 177.936 176.000 -0.004 0.000 0.969 154 Q CA 1.907 57.689 55.803 -0.035 0.000 0.838 154 Q CB 0.182 28.895 28.738 -0.042 0.000 0.900 154 Q HN 0.324 nan 8.270 nan 0.000 0.436 155 S N -1.156 114.556 115.700 0.020 0.000 2.524 155 S HA 0.124 4.595 4.470 0.003 0.000 0.216 155 S C 0.389 175.037 174.600 0.080 0.000 0.987 155 S CA 0.277 58.513 58.200 0.061 0.000 0.909 155 S CB 0.121 63.380 63.200 0.097 0.000 0.781 155 S HN 0.373 nan 8.310 nan 0.000 0.521 156 K N -0.361 120.075 120.400 0.061 0.000 3.341 156 K HA -0.206 4.115 4.320 0.003 0.000 0.305 156 K C -0.402 176.247 176.600 0.081 0.000 1.270 156 K CA 0.734 57.053 56.287 0.053 0.000 0.897 156 K CB -2.426 30.089 32.500 0.025 0.000 1.264 156 K HN 0.562 nan 8.250 nan 0.000 0.468 157 F N 2.418 122.357 119.950 -0.019 0.000 2.502 157 F HA 0.112 4.640 4.527 0.002 0.000 0.371 157 F C 0.834 176.634 175.800 -0.001 0.000 1.083 157 F CA -0.580 57.407 58.000 -0.022 0.000 1.174 157 F CB 0.405 39.365 39.000 -0.067 0.000 1.096 157 F HN -0.081 nan 8.300 nan 0.000 0.545 158 I N 7.490 127.965 120.570 -0.157 0.000 2.575 158 I HA 0.220 4.392 4.170 0.003 0.000 0.285 158 I C -0.145 176.024 176.117 0.086 0.000 1.085 158 I CA -0.145 61.129 61.300 -0.044 0.000 1.403 158 I CB 0.833 38.780 38.000 -0.088 0.000 1.409 158 I HN 0.615 nan 8.210 nan 0.000 0.557 159 L N 3.932 125.240 121.223 0.142 0.000 2.963 159 L HA 0.895 5.237 4.340 0.003 0.000 0.273 159 L C -0.810 176.147 176.870 0.145 0.000 1.078 159 L CA -0.982 54.026 54.840 0.280 0.000 0.970 159 L CB 1.216 43.514 42.059 0.397 0.000 1.564 159 L HN 0.463 nan 8.230 nan 0.000 0.381 160 A N 0.682 123.628 122.820 0.209 0.000 2.337 160 A HA 0.847 5.168 4.320 0.003 0.000 0.329 160 A C -1.131 176.508 177.584 0.092 0.000 1.146 160 A CA -0.503 51.617 52.037 0.139 0.000 0.800 160 A CB 1.255 20.369 19.000 0.190 0.000 1.220 160 A HN 0.767 nan 8.150 nan 0.000 0.472 161 L N 2.271 123.536 121.223 0.071 0.000 2.343 161 L HA 0.453 4.795 4.340 0.003 0.000 0.278 161 L C -0.341 176.598 176.870 0.114 0.000 0.996 161 L CA -0.460 54.399 54.840 0.031 0.000 0.831 161 L CB 1.507 43.545 42.059 -0.034 0.000 1.232 161 L HN 0.889 nan 8.230 nan 0.000 0.413 162 K N 3.769 124.211 120.400 0.069 0.000 2.211 162 K HA 0.504 4.825 4.320 0.003 0.000 0.275 162 K C -1.304 175.313 176.600 0.029 0.000 1.024 162 K CA -0.486 55.831 56.287 0.051 0.000 0.887 162 K CB 1.455 33.961 32.500 0.010 0.000 1.084 162 K HN 0.379 nan 8.250 nan 0.000 0.463 163 V N 6.768 126.721 119.914 0.065 0.000 2.357 163 V HA 0.380 4.502 4.120 0.003 0.000 0.284 163 V C -0.450 175.618 176.094 -0.043 0.000 1.018 163 V CA -0.787 61.485 62.300 -0.046 0.000 0.841 163 V CB 0.931 32.851 31.823 0.163 0.000 0.991 163 V HN 0.695 nan 8.190 nan 0.000 0.437 164 L N 4.473 125.569 121.223 -0.212 0.000 2.333 164 L HA 0.646 4.988 4.340 0.003 0.000 0.269 164 L C -0.887 175.895 176.870 -0.147 0.000 1.010 164 L CA -0.462 54.352 54.840 -0.043 0.000 0.818 164 L CB 2.178 44.188 42.059 -0.082 0.000 1.306 164 L HN 0.406 nan 8.230 nan 0.000 0.430 165 F N 1.154 121.078 119.950 -0.043 0.000 2.404 165 F HA 0.331 4.860 4.527 0.003 0.000 0.354 165 F C 1.292 177.083 175.800 -0.015 0.000 1.122 165 F CA -0.462 57.520 58.000 -0.029 0.000 1.080 165 F CB 1.527 40.534 39.000 0.013 0.000 1.131 165 F HN 0.456 nan 8.300 nan 0.000 0.471 166 K N 2.313 122.738 120.400 0.042 0.000 2.044 166 K HA -0.233 4.089 4.320 0.003 0.000 0.210 166 K C 2.154 178.799 176.600 0.075 0.000 1.049 166 K CA 1.693 57.993 56.287 0.021 0.000 0.927 166 K CB -0.218 32.279 32.500 -0.005 0.000 0.713 166 K HN 0.773 nan 8.250 nan 0.000 0.443 167 A N 1.272 124.166 122.820 0.124 0.000 1.908 167 A HA -0.251 4.071 4.320 0.003 0.000 0.218 167 A C 2.104 179.759 177.584 0.119 0.000 1.181 167 A CA 1.454 53.556 52.037 0.109 0.000 0.627 167 A CB -0.453 18.616 19.000 0.116 0.000 0.818 167 A HN 0.320 nan 8.150 nan 0.000 0.445 168 Q N -0.621 119.283 119.800 0.173 0.000 2.016 168 Q HA -0.120 4.222 4.340 0.003 0.000 0.200 168 Q C 2.203 178.365 176.000 0.270 0.000 0.978 168 Q CA 1.466 57.398 55.803 0.214 0.000 0.833 168 Q CB -0.305 28.588 28.738 0.259 0.000 0.895 168 Q HN 0.719 nan 8.270 nan 0.000 0.427 169 L N 0.616 121.945 121.223 0.177 0.000 2.013 169 L HA -0.262 4.079 4.340 0.003 0.000 0.212 169 L C 2.275 179.143 176.870 -0.003 0.000 1.073 169 L CA 1.557 56.371 54.840 -0.043 0.000 0.753 169 L CB -0.502 41.468 42.059 -0.149 0.000 0.890 169 L HN 0.273 nan 8.230 nan 0.000 0.432 170 E N -0.140 120.073 120.200 0.023 0.000 2.077 170 E HA -0.207 4.145 4.350 0.003 0.000 0.193 170 E C 2.244 178.870 176.600 0.042 0.000 0.989 170 E CA 1.004 57.416 56.400 0.020 0.000 0.800 170 E CB 0.012 29.724 29.700 0.020 0.000 0.746 170 E HN 0.398 nan 8.360 nan 0.000 0.452 171 K N 0.334 120.776 120.400 0.068 0.000 2.097 171 K HA -0.057 4.264 4.320 0.003 0.000 0.205 171 K C 2.128 178.778 176.600 0.083 0.000 1.050 171 K CA 1.012 57.340 56.287 0.067 0.000 0.938 171 K CB -0.073 32.467 32.500 0.066 0.000 0.718 171 K HN 0.046 nan 8.250 nan 0.000 0.442 172 A N 0.612 123.514 122.820 0.137 0.000 2.066 172 A HA 0.069 4.391 4.320 0.003 0.000 0.218 172 A C 1.444 179.085 177.584 0.095 0.000 1.157 172 A CA 1.237 53.373 52.037 0.165 0.000 0.670 172 A CB -0.427 18.797 19.000 0.374 0.000 0.804 172 A HN 0.437 nan 8.150 nan 0.000 0.453 173 G N -1.347 107.485 108.800 0.052 0.000 2.160 173 G HA2 -0.158 3.804 3.960 0.003 0.000 0.244 173 G HA3 -0.158 3.804 3.960 0.003 0.000 0.244 173 G C 0.656 175.560 174.900 0.007 0.000 1.022 173 G CA 0.802 45.918 45.100 0.028 0.000 0.741 173 G HN 1.741 nan 8.290 nan 0.000 0.508 174 V N -3.088 116.795 119.914 -0.052 0.000 3.276 174 V HA 0.535 4.656 4.120 0.003 0.000 0.319 174 V C 1.504 177.495 176.094 -0.172 0.000 1.427 174 V CA 1.295 63.524 62.300 -0.118 0.000 1.102 174 V CB 0.670 32.369 31.823 -0.206 0.000 1.020 174 V HN 0.395 nan 8.190 nan 0.000 0.456 175 E N 1.383 121.511 120.200 -0.119 0.000 2.051 175 E HA -0.329 4.023 4.350 0.003 0.000 0.192 175 E C 2.069 178.607 176.600 -0.104 0.000 0.991 175 E CA 2.056 58.381 56.400 -0.124 0.000 0.799 175 E CB -0.233 29.419 29.700 -0.078 0.000 0.748 175 E HN 0.867 nan 8.360 nan 0.000 0.449 176 H N 0.387 119.371 119.070 -0.142 0.000 2.357 176 H HA -0.065 4.493 4.556 0.003 0.000 0.301 176 H C 2.125 177.336 175.328 -0.196 0.000 1.082 176 H CA 2.086 58.047 56.048 -0.145 0.000 1.342 176 H CB -0.085 29.613 29.762 -0.107 0.000 1.389 176 H HN 0.169 nan 8.280 nan 0.000 0.511 177 Q N -0.515 119.127 119.800 -0.264 0.000 2.152 177 Q HA -0.161 4.181 4.340 0.003 0.000 0.206 177 Q C 2.079 177.831 176.000 -0.414 0.000 0.985 177 Q CA 1.626 57.184 55.803 -0.409 0.000 0.863 177 Q CB -0.125 28.455 28.738 -0.264 0.000 0.904 177 Q HN 0.486 nan 8.270 nan 0.000 0.422 178 L N 0.463 121.500 121.223 -0.309 0.000 2.072 178 L HA -0.092 4.250 4.340 0.003 0.000 0.205 178 L C 2.208 178.919 176.870 -0.265 0.000 1.079 178 L CA 1.608 56.296 54.840 -0.253 0.000 0.752 178 L CB -0.304 41.612 42.059 -0.240 0.000 0.906 178 L HN 0.063 nan 8.230 nan 0.000 0.436 179 R N -1.029 119.288 120.500 -0.305 0.000 2.073 179 R HA -0.137 4.204 4.340 0.003 0.000 0.234 179 R C 2.490 178.590 176.300 -0.334 0.000 1.134 179 R CA 1.454 57.369 56.100 -0.308 0.000 0.952 179 R CB -0.355 29.806 30.300 -0.233 0.000 0.850 179 R HN 0.274 nan 8.270 nan 0.000 0.433 180 R N 1.082 121.315 120.500 -0.445 0.000 2.080 180 R HA -0.185 4.156 4.340 0.003 0.000 0.236 180 R C 1.877 177.965 176.300 -0.352 0.000 1.137 180 R CA 1.874 57.717 56.100 -0.427 0.000 0.943 180 R CB -0.120 29.839 30.300 -0.568 0.000 0.846 180 R HN 0.341 nan 8.270 nan 0.000 0.431 181 E N -0.446 119.550 120.200 -0.341 0.000 2.118 181 E HA -0.161 4.191 4.350 0.003 0.000 0.195 181 E C 1.972 178.419 176.600 -0.254 0.000 0.992 181 E CA 1.440 57.707 56.400 -0.222 0.000 0.804 181 E CB 0.049 29.726 29.700 -0.038 0.000 0.741 181 E HN 0.153 nan 8.360 nan 0.000 0.458 182 V N 1.246 121.022 119.914 -0.231 0.000 2.358 182 V HA -0.236 3.886 4.120 0.003 0.000 0.246 182 V C 1.995 177.953 176.094 -0.227 0.000 1.047 182 V CA 1.750 63.877 62.300 -0.290 0.000 1.035 182 V CB -0.417 31.213 31.823 -0.322 0.000 0.658 182 V HN 0.224 nan 8.190 nan 0.000 0.452 183 E N -0.085 119.992 120.200 -0.205 0.000 2.058 183 E HA -0.214 4.137 4.350 0.003 0.000 0.194 183 E C 2.212 178.694 176.600 -0.198 0.000 0.997 183 E CA 1.497 57.817 56.400 -0.132 0.000 0.801 183 E CB -0.124 29.483 29.700 -0.155 0.000 0.746 183 E HN 0.411 nan 8.360 nan 0.000 0.450 184 I N 1.153 121.559 120.570 -0.273 0.000 2.142 184 I HA -0.254 3.917 4.170 0.003 0.000 0.240 184 I C 2.403 178.410 176.117 -0.184 0.000 1.078 184 I CA 1.364 62.492 61.300 -0.286 0.000 1.343 184 I CB -1.424 36.427 38.000 -0.249 0.000 1.046 184 I HN 0.157 nan 8.210 nan 0.000 0.405 185 Q N 0.763 120.399 119.800 -0.272 0.000 2.152 185 Q HA -0.202 4.139 4.340 0.003 0.000 0.206 185 Q C 2.446 178.377 176.000 -0.115 0.000 0.985 185 Q CA 2.193 57.816 55.803 -0.300 0.000 0.863 185 Q CB -0.491 27.779 28.738 -0.779 0.000 0.904 185 Q HN 0.689 nan 8.270 nan 0.000 0.422 186 S N -0.434 115.247 115.700 -0.032 0.000 2.400 186 S HA -0.181 4.291 4.470 0.003 0.000 0.232 186 S C 1.613 176.300 174.600 0.145 0.000 1.025 186 S CA 1.113 59.365 58.200 0.087 0.000 0.993 186 S CB -0.567 62.739 63.200 0.177 0.000 0.808 186 S HN 0.504 nan 8.310 nan 0.000 0.478 187 H N 0.458 119.523 119.070 -0.008 0.000 2.502 187 H HA 0.260 4.817 4.556 0.003 0.000 0.283 187 H C 0.084 175.461 175.328 0.082 0.000 1.015 187 H CA 0.368 56.432 56.048 0.026 0.000 1.298 187 H CB 0.051 29.814 29.762 0.001 0.000 1.411 187 H HN 0.371 nan 8.280 nan 0.000 0.556 188 L N 2.857 124.202 121.223 0.204 0.000 2.260 188 L HA 0.231 4.572 4.340 0.003 0.000 0.289 188 L C -0.092 176.910 176.870 0.220 0.000 1.057 188 L CA -0.409 54.606 54.840 0.292 0.000 0.811 188 L CB 0.724 42.932 42.059 0.249 0.000 1.184 188 L HN -0.035 nan 8.230 nan 0.000 0.429 189 R N 2.951 123.597 120.500 0.242 0.000 2.320 189 R HA 0.510 4.851 4.340 0.003 0.000 0.319 189 R C -1.204 174.970 176.300 -0.210 0.000 0.969 189 R CA -0.840 55.283 56.100 0.037 0.000 0.857 189 R CB 1.245 31.577 30.300 0.053 0.000 1.160 189 R HN 0.573 nan 8.270 nan 0.000 0.491 190 H N 2.364 121.266 119.070 -0.280 0.000 3.086 190 H HA 0.264 4.821 4.556 0.002 0.000 0.353 190 H C -1.883 173.353 175.328 -0.154 0.000 1.134 190 H CA -1.193 54.638 56.048 -0.361 0.000 1.248 190 H CB 2.426 31.882 29.762 -0.511 0.000 1.878 190 H HN 0.197 nan 8.280 nan 0.000 0.527 191 P HA -0.112 nan 4.420 nan 0.000 0.223 191 P C 0.050 177.349 177.300 -0.001 0.000 1.144 191 P CA 1.040 64.047 63.100 -0.156 0.000 0.783 191 P CB 0.415 31.985 31.700 -0.217 0.000 0.771 192 N N -0.515 118.301 118.700 0.194 0.000 2.234 192 N HA 0.208 4.949 4.740 0.003 0.000 0.227 192 N C 0.189 175.787 175.510 0.147 0.000 1.151 192 N CA 0.014 53.181 53.050 0.194 0.000 0.865 192 N CB 1.013 39.645 38.487 0.241 0.000 1.066 192 N HN 0.267 nan 8.380 nan 0.000 0.515 193 I N 1.214 121.870 120.570 0.142 0.000 2.436 193 I HA 0.234 4.406 4.170 0.003 0.000 0.289 193 I C 0.068 176.229 176.117 0.073 0.000 1.010 193 I CA -0.663 60.702 61.300 0.109 0.000 1.098 193 I CB 2.640 40.721 38.000 0.136 0.000 1.266 193 I HN -0.189 nan 8.210 nan 0.000 0.434 194 L N 6.297 127.566 121.223 0.077 0.000 2.513 194 L HA 0.142 4.484 4.340 0.003 0.000 0.272 194 L C 0.496 177.366 176.870 0.000 0.000 1.187 194 L CA 0.064 54.936 54.840 0.054 0.000 0.895 194 L CB 0.199 42.318 42.059 0.100 0.000 1.147 194 L HN 0.593 nan 8.230 nan 0.000 0.483 195 R N 4.783 125.222 120.500 -0.102 0.000 2.543 195 R HA 0.239 4.581 4.340 0.003 0.000 0.277 195 R C -0.433 175.660 176.300 -0.344 0.000 1.074 195 R CA -0.374 55.566 56.100 -0.267 0.000 1.076 195 R CB 0.912 30.925 30.300 -0.479 0.000 0.993 195 R HN 0.582 nan 8.270 nan 0.000 0.459 196 L N 4.329 125.393 121.223 -0.266 0.000 2.262 196 L HA 0.173 4.515 4.340 0.003 0.000 0.288 196 L C 0.098 176.873 176.870 -0.159 0.000 1.035 196 L CA -0.335 54.403 54.840 -0.171 0.000 0.820 196 L CB 0.725 42.708 42.059 -0.127 0.000 1.204 196 L HN 0.653 nan 8.230 nan 0.000 0.424 197 Y N 4.030 124.381 120.300 0.084 0.000 2.337 197 Y HA 0.219 4.771 4.550 0.003 0.000 0.293 197 Y C 1.514 177.489 175.900 0.125 0.000 1.123 197 Y CA 0.558 58.699 58.100 0.068 0.000 1.201 197 Y CB 0.155 38.609 38.460 -0.010 0.000 1.011 197 Y HN 0.646 nan 8.280 nan 0.000 0.545 198 G N -1.855 107.118 108.800 0.288 0.000 2.325 198 G HA2 0.414 4.375 3.960 0.003 0.000 0.295 198 G HA3 0.414 4.375 3.960 0.003 0.000 0.295 198 G C -2.066 173.042 174.900 0.347 0.000 1.274 198 G CA -0.378 44.898 45.100 0.292 0.000 0.857 198 G HN 0.101 nan 8.290 nan 0.000 0.499 199 Y N -1.824 118.686 120.300 0.350 0.000 2.689 199 Y HA 0.855 5.406 4.550 0.003 0.000 0.333 199 Y C -0.876 175.333 175.900 0.515 0.000 1.208 199 Y CA -1.681 56.590 58.100 0.286 0.000 1.055 199 Y CB 1.086 39.638 38.460 0.153 0.000 1.304 199 Y HN 1.609 nan 8.280 nan 0.000 0.455 200 F N -1.663 118.597 119.950 0.517 0.000 3.169 200 F HA 0.798 5.327 4.527 0.003 0.000 0.325 200 F C -1.548 174.595 175.800 0.572 0.000 1.175 200 F CA -0.832 57.445 58.000 0.462 0.000 0.887 200 F CB 1.490 40.672 39.000 0.303 0.000 1.457 200 F HN 1.019 nan 8.300 nan 0.000 0.496 201 H N -0.953 118.459 119.070 0.571 0.000 2.990 201 H HA 0.662 5.219 4.556 0.003 0.000 0.336 201 H C -2.210 173.398 175.328 0.466 0.000 1.306 201 H CA -0.466 55.831 56.048 0.415 0.000 1.118 201 H CB 2.032 31.916 29.762 0.203 0.000 1.856 201 H HN 0.815 nan 8.280 nan 0.000 0.538 202 D N 0.204 120.819 120.400 0.358 0.000 2.846 202 D HA 0.418 5.059 4.640 0.003 0.000 0.273 202 D C 1.400 177.837 176.300 0.228 0.000 1.145 202 D CA -0.091 54.028 54.000 0.198 0.000 1.091 202 D CB 0.195 41.142 40.800 0.245 0.000 1.364 202 D HN 0.568 nan 8.370 nan 0.000 0.613 203 A N -0.724 122.187 122.820 0.152 0.000 1.903 203 A HA -0.135 4.187 4.320 0.003 0.000 0.219 203 A C 1.853 179.505 177.584 0.113 0.000 1.191 203 A CA 3.693 55.809 52.037 0.133 0.000 0.638 203 A CB -1.323 17.734 19.000 0.096 0.000 0.823 203 A HN 0.789 nan 8.150 nan 0.000 0.451 204 T N -5.327 109.266 114.554 0.064 0.000 2.975 204 T HA 0.429 4.781 4.350 0.003 0.000 0.261 204 T C 0.666 175.263 174.700 -0.171 0.000 0.984 204 T CA -0.276 61.825 62.100 0.003 0.000 0.911 204 T CB 0.242 69.136 68.868 0.044 0.000 1.127 204 T HN 0.325 nan 8.240 nan 0.000 0.514 205 R N 0.486 120.838 120.500 -0.247 0.000 2.803 205 R HA 0.779 5.120 4.340 0.003 0.000 0.276 205 R C -1.459 174.564 176.300 -0.462 0.000 0.978 205 R CA -0.736 55.015 56.100 -0.582 0.000 0.939 205 R CB 2.484 32.197 30.300 -0.979 0.000 1.179 205 R HN 0.063 nan 8.270 nan 0.000 0.472 206 V N 2.129 121.706 119.914 -0.562 0.000 2.581 206 V HA 0.458 4.580 4.120 0.003 0.000 0.303 206 V C -1.185 174.500 176.094 -0.681 0.000 1.041 206 V CA -0.820 61.236 62.300 -0.406 0.000 0.907 206 V CB 1.415 33.111 31.823 -0.212 0.000 0.994 206 V HN 0.605 nan 8.190 nan 0.000 0.442 207 Y N 3.809 123.896 120.300 -0.355 0.000 2.338 207 Y HA 0.660 5.211 4.550 0.003 0.000 0.333 207 Y C -0.237 175.471 175.900 -0.321 0.000 0.968 207 Y CA -0.722 57.071 58.100 -0.512 0.000 1.123 207 Y CB 1.704 39.410 38.460 -1.256 0.000 1.165 207 Y HN 0.398 nan 8.280 nan 0.000 0.452 208 L N 5.281 126.490 121.223 -0.023 0.000 2.296 208 L HA 0.560 4.901 4.340 0.003 0.000 0.286 208 L C -0.598 176.304 176.870 0.053 0.000 1.023 208 L CA -0.739 54.149 54.840 0.080 0.000 0.812 208 L CB 1.518 43.656 42.059 0.132 0.000 1.223 208 L HN 0.584 nan 8.230 nan 0.000 0.421 209 I N 4.706 125.322 120.570 0.077 0.000 2.297 209 I HA 0.258 4.429 4.170 0.003 0.000 0.291 209 I C -0.542 175.684 176.117 0.181 0.000 1.033 209 I CA -0.299 61.028 61.300 0.045 0.000 1.253 209 I CB 0.851 38.824 38.000 -0.044 0.000 1.396 209 I HN 0.271 nan 8.210 nan 0.000 0.476 210 L N 5.778 127.120 121.223 0.199 0.000 2.333 210 L HA 0.404 4.746 4.340 0.003 0.000 0.269 210 L C 0.319 177.376 176.870 0.311 0.000 1.010 210 L CA -0.792 54.153 54.840 0.175 0.000 0.818 210 L CB 1.564 43.719 42.059 0.160 0.000 1.306 210 L HN 0.579 nan 8.230 nan 0.000 0.430 211 E N 1.244 121.537 120.200 0.156 0.000 2.442 211 E HA -0.094 4.258 4.350 0.003 0.000 0.262 211 E C -1.454 175.343 176.600 0.329 0.000 1.004 211 E CA -0.087 56.527 56.400 0.357 0.000 0.928 211 E CB 0.528 30.306 29.700 0.130 0.000 0.937 211 E HN 0.410 nan 8.360 nan 0.000 0.446 212 Y N 3.320 123.745 120.300 0.209 0.000 2.350 212 Y HA 0.439 4.990 4.550 0.003 0.000 0.340 212 Y C -0.806 175.141 175.900 0.079 0.000 1.006 212 Y CA -1.176 56.995 58.100 0.119 0.000 1.166 212 Y CB 0.941 39.459 38.460 0.097 0.000 1.168 212 Y HN 0.502 nan 8.280 nan 0.000 0.502 213 A N 9.237 131.950 122.820 -0.178 0.000 2.366 213 A HA 0.458 4.780 4.320 0.003 0.000 0.322 213 A C -2.125 175.130 177.584 -0.547 0.000 1.397 213 A CA -1.553 50.310 52.037 -0.290 0.000 0.984 213 A CB 0.246 19.189 19.000 -0.095 0.000 1.149 213 A HN 0.721 nan 8.150 nan 0.000 0.540 214 P HA -0.081 nan 4.420 nan 0.000 0.219 214 P C 0.808 177.980 177.300 -0.214 0.000 1.150 214 P CA 0.693 63.388 63.100 -0.675 0.000 0.814 214 P CB 0.228 31.657 31.700 -0.453 0.000 0.787 215 L N -1.733 119.397 121.223 -0.154 0.000 2.611 215 L HA 0.342 4.684 4.340 0.003 0.000 0.229 215 L C 1.328 178.181 176.870 -0.029 0.000 1.137 215 L CA 0.594 55.394 54.840 -0.066 0.000 0.901 215 L CB -1.213 40.808 42.059 -0.062 0.000 1.098 215 L HN 0.068 nan 8.230 nan 0.000 0.456 216 G N -0.627 108.158 108.800 -0.024 0.000 2.632 216 G HA2 -0.256 3.706 3.960 0.003 0.000 0.224 216 G HA3 -0.256 3.706 3.960 0.003 0.000 0.224 216 G C 0.078 174.991 174.900 0.021 0.000 1.341 216 G CA -0.268 44.845 45.100 0.021 0.000 0.880 216 G HN 0.380 nan 8.290 nan 0.000 0.566 217 T N -2.142 112.447 114.554 0.059 0.000 2.904 217 T HA 0.561 4.913 4.350 0.003 0.000 0.290 217 T C 1.545 176.306 174.700 0.103 0.000 1.018 217 T CA 0.234 62.382 62.100 0.080 0.000 1.075 217 T CB 1.743 70.688 68.868 0.128 0.000 0.986 217 T HN 1.290 nan 8.240 nan 0.000 0.523 218 V N 1.599 121.574 119.914 0.102 0.000 2.427 218 V HA -0.086 4.036 4.120 0.003 0.000 0.248 218 V C 2.042 178.291 176.094 0.259 0.000 1.051 218 V CA 1.595 63.984 62.300 0.148 0.000 1.048 218 V CB -1.366 30.515 31.823 0.097 0.000 0.666 218 V HN 0.940 nan 8.190 nan 0.000 0.456 219 Y N 1.813 122.187 120.300 0.123 0.000 2.081 219 Y HA -0.371 4.181 4.550 0.003 0.000 0.280 219 Y C 2.744 178.704 175.900 0.100 0.000 1.163 219 Y CA 2.630 60.797 58.100 0.112 0.000 1.135 219 Y CB -0.242 38.261 38.460 0.071 0.000 0.970 219 Y HN 0.166 nan 8.280 nan 0.000 0.498 220 R N 0.881 121.489 120.500 0.180 0.000 2.081 220 R HA -0.190 4.152 4.340 0.003 0.000 0.235 220 R C 2.339 178.665 176.300 0.043 0.000 1.131 220 R CA 2.089 58.231 56.100 0.070 0.000 0.960 220 R CB -0.724 29.654 30.300 0.130 0.000 0.856 220 R HN 0.606 nan 8.270 nan 0.000 0.436 221 E N -0.414 119.858 120.200 0.119 0.000 2.085 221 E HA -0.221 4.131 4.350 0.003 0.000 0.194 221 E C 1.722 178.470 176.600 0.247 0.000 0.994 221 E CA 1.441 57.950 56.400 0.183 0.000 0.801 221 E CB -0.136 29.695 29.700 0.219 0.000 0.743 221 E HN 0.297 nan 8.360 nan 0.000 0.453 222 L N 1.253 122.582 121.223 0.177 0.000 2.093 222 L HA -0.181 4.161 4.340 0.003 0.000 0.208 222 L C 2.253 179.023 176.870 -0.167 0.000 1.085 222 L CA 1.694 56.449 54.840 -0.141 0.000 0.755 222 L CB -0.429 41.477 42.059 -0.254 0.000 0.904 222 L HN 0.160 nan 8.230 nan 0.000 0.435 223 Q N -0.735 118.946 119.800 -0.199 0.000 2.061 223 Q HA -0.246 4.095 4.340 0.003 0.000 0.204 223 Q C 2.193 178.146 176.000 -0.078 0.000 0.984 223 Q CA 1.888 57.583 55.803 -0.180 0.000 0.846 223 Q CB -0.110 28.491 28.738 -0.228 0.000 0.902 223 Q HN 0.519 nan 8.270 nan 0.000 0.421 224 K N 0.012 120.395 120.400 -0.028 0.000 2.057 224 K HA -0.133 4.189 4.320 0.003 0.000 0.207 224 K C 1.802 178.409 176.600 0.012 0.000 1.049 224 K CA 0.890 57.179 56.287 0.003 0.000 0.931 224 K CB 0.025 32.541 32.500 0.028 0.000 0.714 224 K HN 0.083 nan 8.250 nan 0.000 0.440 225 L N 0.425 121.674 121.223 0.044 0.000 2.446 225 L HA 0.035 4.377 4.340 0.003 0.000 0.219 225 L C 1.121 177.981 176.870 -0.016 0.000 1.116 225 L CA 0.981 55.855 54.840 0.057 0.000 0.844 225 L CB -0.065 42.119 42.059 0.207 0.000 0.970 225 L HN 0.124 nan 8.230 nan 0.000 0.457 226 S N -0.962 114.697 115.700 -0.069 0.000 1.476 226 S HA -0.265 4.207 4.470 0.003 0.000 0.242 226 S C 0.518 175.019 174.600 -0.165 0.000 0.711 226 S CA 2.007 60.145 58.200 -0.102 0.000 1.268 226 S CB -0.829 62.324 63.200 -0.079 0.000 1.523 226 S HN 0.630 nan 8.310 nan 0.000 0.510 227 K N 0.098 120.398 120.400 -0.166 0.000 2.533 227 K HA 0.728 5.049 4.320 0.003 0.000 0.272 227 K C -1.534 175.014 176.600 -0.086 0.000 0.985 227 K CA -0.990 55.161 56.287 -0.226 0.000 0.876 227 K CB 0.965 33.387 32.500 -0.129 0.000 1.452 227 K HN 0.090 nan 8.250 nan 0.000 0.439 228 F N 1.434 121.391 119.950 0.013 0.000 2.425 228 F HA 0.246 4.775 4.527 0.002 0.000 0.331 228 F C 0.413 176.206 175.800 -0.013 0.000 1.085 228 F CA -1.154 56.825 58.000 -0.036 0.000 1.028 228 F CB 0.925 39.872 39.000 -0.088 0.000 1.177 228 F HN 0.725 nan 8.300 nan 0.000 0.487 229 D N -0.066 120.425 120.400 0.151 0.000 2.384 229 D HA 0.054 4.695 4.640 0.003 0.000 0.244 229 D C 0.622 176.983 176.300 0.103 0.000 1.251 229 D CA -0.219 53.830 54.000 0.082 0.000 0.961 229 D CB 0.440 41.244 40.800 0.008 0.000 1.116 229 D HN 0.646 nan 8.370 nan 0.000 0.484 230 E N -0.945 119.317 120.200 0.103 0.000 2.204 230 E HA -0.185 4.167 4.350 0.003 0.000 0.194 230 E C 1.888 178.407 176.600 -0.136 0.000 0.989 230 E CA 0.849 57.319 56.400 0.116 0.000 0.824 230 E CB -0.017 29.772 29.700 0.149 0.000 0.756 230 E HN 0.491 nan 8.360 nan 0.000 0.477 231 Q N 0.655 120.361 119.800 -0.156 0.000 2.137 231 Q HA -0.096 4.246 4.340 0.003 0.000 0.198 231 Q C 2.017 177.858 176.000 -0.265 0.000 0.960 231 Q CA 0.886 56.556 55.803 -0.222 0.000 0.847 231 Q CB -0.486 28.145 28.738 -0.179 0.000 0.915 231 Q HN 0.180 nan 8.270 nan 0.000 0.448 232 R N 0.950 121.266 120.500 -0.307 0.000 2.073 232 R HA -0.084 4.258 4.340 0.003 0.000 0.234 232 R C 2.015 177.933 176.300 -0.636 0.000 1.134 232 R CA 1.900 57.645 56.100 -0.592 0.000 0.952 232 R CB -0.127 29.754 30.300 -0.699 0.000 0.850 232 R HN 0.289 nan 8.270 nan 0.000 0.433 233 T N 0.760 115.187 114.554 -0.211 0.000 2.643 233 T HA -0.113 4.239 4.350 0.003 0.000 0.264 233 T C 1.894 176.688 174.700 0.157 0.000 1.045 233 T CA 1.411 63.594 62.100 0.139 0.000 1.155 233 T CB -0.477 68.669 68.868 0.463 0.000 0.863 233 T HN 0.453 nan 8.240 nan 0.000 0.420 234 A N 1.480 124.276 122.820 -0.039 0.000 1.927 234 A HA -0.211 4.110 4.320 0.003 0.000 0.220 234 A C 2.558 180.116 177.584 -0.043 0.000 1.185 234 A CA 2.421 54.364 52.037 -0.156 0.000 0.639 234 A CB -1.484 17.209 19.000 -0.510 0.000 0.820 234 A HN 0.503 nan 8.150 nan 0.000 0.451 235 T N -1.238 113.251 114.554 -0.110 0.000 2.746 235 T HA -0.140 4.211 4.350 0.003 0.000 0.267 235 T C 1.794 176.570 174.700 0.128 0.000 1.039 235 T CA 1.667 63.736 62.100 -0.051 0.000 1.142 235 T CB -0.403 68.374 68.868 -0.151 0.000 0.866 235 T HN 0.515 nan 8.240 nan 0.000 0.444 236 Y N 0.929 121.240 120.300 0.018 0.000 2.200 236 Y HA 0.038 4.589 4.550 0.003 0.000 0.290 236 Y C 2.414 178.428 175.900 0.190 0.000 1.137 236 Y CA -0.529 57.617 58.100 0.076 0.000 1.163 236 Y CB -0.784 37.688 38.460 0.020 0.000 0.988 236 Y HN 0.172 nan 8.280 nan 0.000 0.518 237 I N -0.466 120.346 120.570 0.404 0.000 2.226 237 I HA -0.251 3.920 4.170 0.003 0.000 0.245 237 I C 2.133 178.369 176.117 0.199 0.000 1.100 237 I CA 1.493 62.974 61.300 0.303 0.000 1.374 237 I CB -1.655 36.526 38.000 0.302 0.000 1.057 237 I HN 0.166 nan 8.210 nan 0.000 0.413 238 T N 0.836 115.490 114.554 0.165 0.000 2.665 238 T HA -0.226 4.125 4.350 0.003 0.000 0.268 238 T C 1.799 176.576 174.700 0.128 0.000 1.035 238 T CA 1.675 63.849 62.100 0.122 0.000 1.151 238 T CB -0.299 68.620 68.868 0.084 0.000 0.862 238 T HN 0.421 nan 8.240 nan 0.000 0.438 239 E N 0.613 120.900 120.200 0.146 0.000 2.077 239 E HA -0.060 4.292 4.350 0.003 0.000 0.193 239 E C 2.274 178.947 176.600 0.121 0.000 0.989 239 E CA 0.862 57.346 56.400 0.139 0.000 0.800 239 E CB -0.312 29.469 29.700 0.135 0.000 0.746 239 E HN 0.405 nan 8.360 nan 0.000 0.452 240 L N 0.541 121.837 121.223 0.123 0.000 2.017 240 L HA -0.182 4.160 4.340 0.003 0.000 0.208 240 L C 2.586 179.494 176.870 0.063 0.000 1.073 240 L CA 1.080 55.969 54.840 0.082 0.000 0.745 240 L CB -0.455 41.669 42.059 0.108 0.000 0.894 240 L HN 0.144 nan 8.230 nan 0.000 0.432 241 A N 0.334 123.208 122.820 0.090 0.000 1.877 241 A HA -0.258 4.064 4.320 0.003 0.000 0.216 241 A C 2.018 179.642 177.584 0.068 0.000 1.186 241 A CA 2.265 54.349 52.037 0.078 0.000 0.620 241 A CB -0.948 18.107 19.000 0.090 0.000 0.822 241 A HN 0.525 nan 8.150 nan 0.000 0.443 242 N N 0.039 118.791 118.700 0.085 0.000 2.061 242 N HA -0.161 4.580 4.740 0.003 0.000 0.193 242 N C 2.010 177.489 175.510 -0.052 0.000 1.030 242 N CA 1.272 54.381 53.050 0.099 0.000 0.856 242 N CB -0.286 38.316 38.487 0.192 0.000 1.023 242 N HN 0.515 nan 8.380 nan 0.000 0.424 243 A N 1.324 124.039 122.820 -0.174 0.000 1.883 243 A HA -0.118 4.203 4.320 0.003 0.000 0.217 243 A C 2.174 179.696 177.584 -0.104 0.000 1.186 243 A CA 1.167 52.938 52.037 -0.443 0.000 0.624 243 A CB -0.844 18.037 19.000 -0.198 0.000 0.822 243 A HN 0.192 nan 8.150 nan 0.000 0.444 244 L N -0.630 120.592 121.223 -0.001 0.000 2.083 244 L HA -0.152 4.189 4.340 0.003 0.000 0.209 244 L C 2.909 179.854 176.870 0.125 0.000 1.083 244 L CA 1.404 56.297 54.840 0.088 0.000 0.752 244 L CB -0.425 41.681 42.059 0.078 0.000 0.899 244 L HN 0.523 nan 8.230 nan 0.000 0.433 245 S N -0.611 115.147 115.700 0.097 0.000 2.368 245 S HA -0.269 4.203 4.470 0.003 0.000 0.225 245 S C 2.089 176.790 174.600 0.168 0.000 1.030 245 S CA 1.275 59.547 58.200 0.119 0.000 0.999 245 S CB -0.361 62.899 63.200 0.099 0.000 0.844 245 S HN 0.515 nan 8.310 nan 0.000 0.459 246 Y N 1.304 121.614 120.300 0.016 0.000 2.181 246 Y HA -0.163 4.389 4.550 0.002 0.000 0.288 246 Y C 2.532 178.468 175.900 0.061 0.000 1.146 246 Y CA 1.686 59.808 58.100 0.038 0.000 1.164 246 Y CB -0.931 37.517 38.460 -0.019 0.000 0.982 246 Y HN 0.401 nan 8.280 nan 0.000 0.515 247 C N -0.112 119.215 119.300 0.045 0.000 2.429 247 C HA -0.178 4.284 4.460 0.003 0.000 0.277 247 C C 2.594 177.575 174.990 -0.016 0.000 1.262 247 C CA 1.669 60.678 59.018 -0.015 0.000 1.733 247 C CB -1.676 26.172 27.740 0.180 0.000 2.010 247 C HN 0.787 nan 8.230 nan 0.000 0.483 248 H N 1.785 120.851 119.070 -0.007 0.000 2.352 248 H HA -0.155 4.403 4.556 0.003 0.000 0.299 248 H C 2.293 177.601 175.328 -0.033 0.000 1.097 248 H CA 2.210 58.258 56.048 0.001 0.000 1.311 248 H CB -0.049 29.732 29.762 0.032 0.000 1.377 248 H HN 0.546 nan 8.280 nan 0.000 0.504 249 S N -0.563 115.159 115.700 0.036 0.000 2.474 249 S HA -0.095 4.377 4.470 0.003 0.000 0.235 249 S C 1.633 176.155 174.600 -0.130 0.000 0.997 249 S CA 1.085 59.270 58.200 -0.025 0.000 0.949 249 S CB -0.025 63.182 63.200 0.012 0.000 0.766 249 S HN 0.442 nan 8.310 nan 0.000 0.517 250 K N 0.730 121.011 120.400 -0.197 0.000 2.437 250 K HA 0.315 4.636 4.320 0.003 0.000 0.205 250 K C -0.285 176.223 176.600 -0.153 0.000 1.026 250 K CA -0.333 55.846 56.287 -0.180 0.000 1.153 250 K CB 0.190 32.545 32.500 -0.242 0.000 0.863 250 K HN 0.191 nan 8.250 nan 0.000 0.502 251 R N -0.264 120.124 120.500 -0.187 0.000 3.336 251 R HA -0.149 4.193 4.340 0.003 0.000 0.260 251 R C -0.898 175.335 176.300 -0.112 0.000 1.032 251 R CA 0.319 56.311 56.100 -0.180 0.000 0.693 251 R CB -2.548 27.669 30.300 -0.139 0.000 1.134 251 R HN -0.024 nan 8.270 nan 0.000 0.433 252 V N 1.417 121.277 119.914 -0.091 0.000 2.628 252 V HA 0.595 4.716 4.120 0.003 0.000 0.306 252 V C 0.513 176.613 176.094 0.010 0.000 1.045 252 V CA -0.710 61.558 62.300 -0.054 0.000 0.905 252 V CB 2.106 33.882 31.823 -0.078 0.000 0.997 252 V HN 0.151 nan 8.190 nan 0.000 0.436 253 I N 2.613 123.193 120.570 0.017 0.000 3.264 253 I HA 0.606 4.778 4.170 0.003 0.000 0.309 253 I C -0.835 175.265 176.117 -0.029 0.000 1.099 253 I CA -0.710 60.650 61.300 0.100 0.000 0.989 253 I CB 1.733 39.812 38.000 0.132 0.000 1.250 253 I HN 0.557 nan 8.210 nan 0.000 0.478 254 H N 0.070 119.219 119.070 0.131 0.000 2.589 254 H HA 0.474 5.031 4.556 0.003 0.000 0.351 254 H C 0.352 175.725 175.328 0.074 0.000 1.074 254 H CA -0.730 55.404 56.048 0.144 0.000 1.203 254 H CB 2.115 31.950 29.762 0.121 0.000 1.558 254 H HN 0.379 nan 8.280 nan 0.000 0.522 255 R N 0.938 121.533 120.500 0.160 0.000 2.083 255 R HA -0.103 4.238 4.340 0.003 0.000 0.237 255 R C -0.564 175.759 176.300 0.039 0.000 1.137 255 R CA 1.672 57.748 56.100 -0.040 0.000 0.951 255 R CB 0.254 30.544 30.300 -0.016 0.000 0.851 255 R HN 0.635 nan 8.270 nan 0.000 0.434 256 D N -1.323 119.158 120.400 0.135 0.000 2.977 256 D HA 0.344 4.986 4.640 0.003 0.000 0.220 256 D C -1.468 174.889 176.300 0.094 0.000 1.267 256 D CA -0.418 53.653 54.000 0.118 0.000 0.884 256 D CB 1.698 42.559 40.800 0.101 0.000 1.667 256 D HN 0.063 nan 8.370 nan 0.000 0.536 257 I N 3.125 123.720 120.570 0.043 0.000 2.437 257 I HA 0.307 4.478 4.170 0.003 0.000 0.279 257 I C -0.017 175.959 176.117 -0.235 0.000 1.028 257 I CA -0.668 60.598 61.300 -0.056 0.000 1.142 257 I CB 1.060 39.030 38.000 -0.050 0.000 1.266 257 I HN -0.058 nan 8.210 nan 0.000 0.461 258 K N 6.437 126.631 120.400 -0.344 0.000 2.156 258 K HA 0.450 4.772 4.320 0.003 0.000 0.250 258 K C -1.946 174.483 176.600 -0.285 0.000 0.955 258 K CA -1.702 54.180 56.287 -0.675 0.000 0.855 258 K CB 1.429 33.559 32.500 -0.616 0.000 1.101 258 K HN 0.087 nan 8.250 nan 0.000 0.434 259 P HA -0.220 nan 4.420 nan 0.000 0.219 259 P C 0.572 177.930 177.300 0.096 0.000 1.146 259 P CA 1.258 64.425 63.100 0.113 0.000 0.808 259 P CB 0.184 32.071 31.700 0.312 0.000 0.779 260 E N -0.657 119.521 120.200 -0.036 0.000 2.265 260 E HA -0.118 4.234 4.350 0.003 0.000 0.196 260 E C 0.609 177.168 176.600 -0.069 0.000 0.996 260 E CA 0.903 57.234 56.400 -0.115 0.000 0.832 260 E CB -0.945 28.580 29.700 -0.292 0.000 0.756 260 E HN 0.361 nan 8.360 nan 0.000 0.491 261 N N 0.416 119.077 118.700 -0.065 0.000 2.235 261 N HA 0.206 4.948 4.740 0.003 0.000 0.231 261 N C -0.421 175.077 175.510 -0.019 0.000 1.177 261 N CA 0.001 53.023 53.050 -0.046 0.000 0.874 261 N CB 0.971 39.422 38.487 -0.059 0.000 1.097 261 N HN 0.114 nan 8.380 nan 0.000 0.518 262 L N 1.434 122.655 121.223 -0.003 0.000 2.280 262 L HA 0.475 4.816 4.340 0.003 0.000 0.287 262 L C -0.069 176.792 176.870 -0.015 0.000 1.023 262 L CA -0.358 54.480 54.840 -0.005 0.000 0.819 262 L CB 1.359 43.432 42.059 0.024 0.000 1.212 262 L HN -0.194 nan 8.230 nan 0.000 0.420 263 L N 4.010 125.215 121.223 -0.030 0.000 2.331 263 L HA 0.612 4.953 4.340 0.003 0.000 0.268 263 L C -0.570 176.254 176.870 -0.078 0.000 1.015 263 L CA -0.863 53.956 54.840 -0.035 0.000 0.807 263 L CB 1.998 44.050 42.059 -0.012 0.000 1.293 263 L HN 0.441 nan 8.230 nan 0.000 0.451 264 L N 0.559 121.734 121.223 -0.080 0.000 2.349 264 L HA 0.521 4.863 4.340 0.003 0.000 0.278 264 L C 0.507 177.314 176.870 -0.105 0.000 0.996 264 L CA -0.492 54.288 54.840 -0.100 0.000 0.825 264 L CB 1.667 43.672 42.059 -0.091 0.000 1.243 264 L HN 0.645 nan 8.230 nan 0.000 0.412 265 G N 0.472 109.216 108.800 -0.092 0.000 2.653 265 G HA2 0.170 4.131 3.960 0.003 0.000 0.265 265 G HA3 0.170 4.131 3.960 0.003 0.000 0.265 265 G C 1.030 175.869 174.900 -0.102 0.000 1.237 265 G CA 0.202 45.242 45.100 -0.099 0.000 0.946 265 G HN 0.734 nan 8.290 nan 0.000 0.522 266 S N -1.203 114.436 115.700 -0.103 0.000 2.442 266 S HA 0.018 4.489 4.470 0.003 0.000 0.236 266 S C 1.922 176.486 174.600 -0.059 0.000 1.007 266 S CA 1.318 59.465 58.200 -0.089 0.000 0.965 266 S CB -0.062 63.091 63.200 -0.077 0.000 0.773 266 S HN 1.040 nan 8.310 nan 0.000 0.504 267 A N 0.242 123.033 122.820 -0.049 0.000 2.387 267 A HA 0.649 4.970 4.320 0.003 0.000 0.234 267 A C 1.537 179.101 177.584 -0.033 0.000 1.253 267 A CA 0.250 52.265 52.037 -0.037 0.000 0.894 267 A CB -0.785 18.197 19.000 -0.030 0.000 0.963 267 A HN 1.459 nan 8.150 nan 0.000 0.508 268 G N 0.532 109.308 108.800 -0.039 0.000 2.143 268 G HA2 -0.246 3.716 3.960 0.003 0.000 0.249 268 G HA3 -0.246 3.716 3.960 0.003 0.000 0.249 268 G C -0.071 174.822 174.900 -0.011 0.000 0.981 268 G CA 0.172 45.255 45.100 -0.027 0.000 0.665 268 G HN 0.898 nan 8.290 nan 0.000 0.528 269 E N 1.237 121.422 120.200 -0.025 0.000 2.344 269 E HA 0.377 4.729 4.350 0.003 0.000 0.270 269 E C 0.457 177.020 176.600 -0.062 0.000 1.021 269 E CA -0.899 55.490 56.400 -0.018 0.000 0.887 269 E CB 1.611 31.302 29.700 -0.015 0.000 0.997 269 E HN 0.302 nan 8.360 nan 0.000 0.429 270 L N 2.893 124.061 121.223 -0.092 0.000 2.499 270 L HA 0.112 4.454 4.340 0.003 0.000 0.273 270 L C -0.416 176.415 176.870 -0.066 0.000 1.195 270 L CA 0.642 55.380 54.840 -0.171 0.000 0.882 270 L CB -0.399 41.532 42.059 -0.212 0.000 1.133 270 L HN 0.601 nan 8.230 nan 0.000 0.483 271 K N 6.062 126.425 120.400 -0.062 0.000 2.545 271 K HA 0.454 4.775 4.320 0.003 0.000 0.252 271 K C -0.676 175.926 176.600 0.004 0.000 0.948 271 K CA -0.559 55.723 56.287 -0.008 0.000 0.827 271 K CB 1.692 34.191 32.500 -0.001 0.000 1.128 271 K HN 0.529 nan 8.250 nan 0.000 0.429 272 I N 2.743 123.326 120.570 0.021 0.000 2.517 272 I HA -0.049 4.122 4.170 0.003 0.000 0.285 272 I C 1.030 177.200 176.117 0.089 0.000 1.106 272 I CA 0.419 61.732 61.300 0.022 0.000 1.402 272 I CB 1.151 39.139 38.000 -0.020 0.000 1.399 272 I HN 0.831 nan 8.210 nan 0.000 0.535 273 A N 4.729 127.598 122.820 0.081 0.000 2.108 273 A HA 0.080 4.401 4.320 0.003 0.000 0.206 273 A C 0.438 178.092 177.584 0.117 0.000 1.212 273 A CA -0.099 52.005 52.037 0.111 0.000 0.843 273 A CB -0.279 18.743 19.000 0.037 0.000 0.902 273 A HN 0.799 nan 8.150 nan 0.000 0.477 274 D N -0.405 120.054 120.400 0.097 0.000 2.350 274 D HA 0.352 4.994 4.640 0.003 0.000 0.249 274 D C -0.317 176.208 176.300 0.375 0.000 1.119 274 D CA -0.419 53.638 54.000 0.096 0.000 0.886 274 D CB 0.310 41.163 40.800 0.088 0.000 1.195 274 D HN 0.039 nan 8.370 nan 0.000 0.437 275 F N 0.896 120.904 119.950 0.095 0.000 2.403 275 F HA 0.454 4.983 4.527 0.003 0.000 0.320 275 F C 1.523 177.303 175.800 -0.033 0.000 1.176 275 F CA -1.307 56.715 58.000 0.036 0.000 1.206 275 F CB 0.468 39.431 39.000 -0.060 0.000 1.235 275 F HN 0.471 nan 8.300 nan 0.000 0.565 276 G N -0.279 108.507 108.800 -0.024 0.000 2.476 276 G HA2 0.293 4.254 3.960 0.003 0.000 0.286 276 G HA3 0.293 4.254 3.960 0.003 0.000 0.286 276 G C -1.556 173.265 174.900 -0.132 0.000 1.177 276 G CA -0.428 44.468 45.100 -0.340 0.000 0.870 276 G HN 0.560 nan 8.290 nan 0.000 0.528 277 W N -0.096 121.079 121.300 -0.208 0.000 2.578 277 W HA 0.576 5.237 4.660 0.002 0.000 0.364 277 W C 0.952 177.413 176.519 -0.096 0.000 1.144 277 W CA 0.680 57.961 57.345 -0.107 0.000 1.242 277 W CB 1.648 31.075 29.460 -0.056 0.000 1.382 277 W HN 0.911 nan 8.180 nan 0.000 0.625 293 L N 2.874 124.123 121.223 0.042 0.000 2.554 293 L HA 0.144 4.485 4.340 0.003 0.000 0.226 293 L C 2.070 178.902 176.870 -0.062 0.000 1.137 293 L CA 0.272 55.078 54.840 -0.056 0.000 0.863 293 L CB -0.126 41.782 42.059 -0.253 0.000 0.985 293 L HN 0.706 nan 8.230 nan 0.000 0.451 294 D N 0.445 120.787 120.400 -0.097 0.000 2.203 294 D HA -0.234 4.408 4.640 0.003 0.000 0.199 294 D C 1.437 177.504 176.300 -0.389 0.000 0.997 294 D CA 1.892 55.706 54.000 -0.310 0.000 0.863 294 D CB 0.051 40.496 40.800 -0.591 0.000 0.928 294 D HN 0.440 nan 8.370 nan 0.000 0.458 295 Y N -0.309 120.053 120.300 0.104 0.000 2.458 295 Y HA 0.254 4.805 4.550 0.002 0.000 0.256 295 Y C 0.931 176.928 175.900 0.162 0.000 1.159 295 Y CA -0.346 57.833 58.100 0.131 0.000 1.261 295 Y CB 0.556 39.063 38.460 0.080 0.000 1.119 295 Y HN -0.212 nan 8.280 nan 0.000 0.524 296 L N 3.984 125.295 121.223 0.146 0.000 2.326 296 L HA 0.289 4.630 4.340 0.003 0.000 0.278 296 L C -2.189 174.542 176.870 -0.232 0.000 1.092 296 L CA -2.025 52.799 54.840 -0.026 0.000 0.810 296 L CB 0.953 42.948 42.059 -0.106 0.000 1.153 296 L HN -0.146 nan 8.230 nan 0.000 0.439 297 P HA 0.198 nan 4.420 nan 0.000 0.276 297 P C -2.332 174.370 177.300 -0.996 0.000 1.252 297 P CA -1.706 60.558 63.100 -1.393 0.000 0.802 297 P CB 0.373 31.409 31.700 -1.107 0.000 1.035 298 P HA -0.163 nan 4.420 nan 0.000 0.218 298 P C 1.157 178.111 177.300 -0.577 0.000 1.148 298 P CA 1.535 64.160 63.100 -0.792 0.000 0.822 298 P CB -0.016 31.181 31.700 -0.838 0.000 0.784 299 E N -0.410 119.458 120.200 -0.553 0.000 2.086 299 E HA -0.185 4.166 4.350 0.003 0.000 0.200 299 E C 2.226 178.672 176.600 -0.257 0.000 1.012 299 E CA 1.642 57.839 56.400 -0.338 0.000 0.812 299 E CB -0.888 28.665 29.700 -0.244 0.000 0.743 299 E HN 0.284 nan 8.360 nan 0.000 0.453 300 M N -0.250 119.166 119.600 -0.306 0.000 2.134 300 M HA 0.009 4.490 4.480 0.003 0.000 0.262 300 M C 2.551 178.732 176.300 -0.198 0.000 1.076 300 M CA 1.148 56.300 55.300 -0.247 0.000 1.143 300 M CB -0.425 31.986 32.600 -0.316 0.000 1.346 300 M HN 0.183 nan 8.290 nan 0.000 0.421 301 I N -1.041 119.371 120.570 -0.263 0.000 2.315 301 I HA -0.178 3.994 4.170 0.003 0.000 0.248 301 I C 1.513 177.569 176.117 -0.102 0.000 1.117 301 I CA 1.662 62.844 61.300 -0.195 0.000 1.404 301 I CB -0.568 37.201 38.000 -0.384 0.000 1.071 301 I HN 0.249 nan 8.210 nan 0.000 0.419 302 E N 1.376 121.457 120.200 -0.197 0.000 2.478 302 E HA 0.075 4.426 4.350 0.003 0.000 0.198 302 E C 1.484 178.075 176.600 -0.015 0.000 1.046 302 E CA 0.577 56.933 56.400 -0.073 0.000 0.870 302 E CB -0.058 29.570 29.700 -0.119 0.000 0.818 302 E HN 0.801 nan 8.360 nan 0.000 0.527 303 G N 1.818 110.594 108.800 -0.039 0.000 2.137 303 G HA2 -0.302 3.660 3.960 0.003 0.000 0.237 303 G HA3 -0.302 3.660 3.960 0.003 0.000 0.237 303 G C 0.261 175.139 174.900 -0.036 0.000 1.002 303 G CA 0.284 45.371 45.100 -0.022 0.000 0.702 303 G HN 0.103 nan 8.290 nan 0.000 0.515 304 R N -0.783 119.678 120.500 -0.065 0.000 2.574 304 R HA 0.683 5.025 4.340 0.003 0.000 0.266 304 R C 1.188 177.450 176.300 -0.064 0.000 1.157 304 R CA -0.485 55.573 56.100 -0.070 0.000 1.187 304 R CB 0.213 30.452 30.300 -0.103 0.000 1.179 304 R HN 0.303 nan 8.270 nan 0.000 0.600 305 M N 3.243 122.796 119.600 -0.078 0.000 2.156 305 M HA 0.097 4.578 4.480 0.003 0.000 0.345 305 M C -0.401 175.834 176.300 -0.109 0.000 1.398 305 M CA -0.139 55.095 55.300 -0.110 0.000 1.148 305 M CB 0.172 32.710 32.600 -0.103 0.000 1.663 305 M HN 0.649 nan 8.290 nan 0.000 0.464 306 H N 2.263 121.252 119.070 -0.135 0.000 2.505 306 H HA 0.615 5.172 4.556 0.003 0.000 0.358 306 H C -1.434 173.834 175.328 -0.100 0.000 1.304 306 H CA -0.567 55.395 56.048 -0.144 0.000 1.393 306 H CB 1.504 31.153 29.762 -0.189 0.000 1.591 306 H HN 0.635 nan 8.280 nan 0.000 0.595 307 D N -1.444 118.995 120.400 0.065 0.000 2.825 307 D HA 0.107 4.749 4.640 0.003 0.000 0.327 307 D C 0.430 176.787 176.300 0.094 0.000 1.277 307 D CA -0.539 53.475 54.000 0.023 0.000 0.950 307 D CB 1.256 42.061 40.800 0.009 0.000 1.438 307 D HN 0.619 nan 8.370 nan 0.000 0.526 308 E N -0.224 120.033 120.200 0.095 0.000 2.268 308 E HA -0.049 4.303 4.350 0.003 0.000 0.195 308 E C 1.145 177.834 176.600 0.148 0.000 0.995 308 E CA 0.818 57.310 56.400 0.154 0.000 0.836 308 E CB 0.152 30.001 29.700 0.248 0.000 0.763 308 E HN 0.159 nan 8.360 nan 0.000 0.491 309 K N 0.627 121.090 120.400 0.105 0.000 2.442 309 K HA -0.051 4.271 4.320 0.003 0.000 0.198 309 K C 2.040 178.699 176.600 0.099 0.000 1.042 309 K CA 0.883 57.224 56.287 0.091 0.000 0.958 309 K CB -0.343 32.194 32.500 0.060 0.000 0.766 309 K HN 0.300 nan 8.250 nan 0.000 0.474 310 V N -0.698 119.265 119.914 0.083 0.000 2.594 310 V HA -0.204 3.918 4.120 0.003 0.000 0.253 310 V C 1.436 177.621 176.094 0.152 0.000 1.069 310 V CA 1.786 64.129 62.300 0.073 0.000 1.082 310 V CB -0.361 31.456 31.823 -0.010 0.000 0.680 310 V HN 0.030 nan 8.190 nan 0.000 0.469 311 D N 0.578 121.067 120.400 0.149 0.000 2.178 311 D HA -0.068 4.574 4.640 0.003 0.000 0.201 311 D C 2.152 178.532 176.300 0.134 0.000 0.980 311 D CA 1.189 55.279 54.000 0.149 0.000 0.842 311 D CB -0.116 40.776 40.800 0.154 0.000 0.948 311 D HN 0.388 nan 8.370 nan 0.000 0.472 312 L N -0.169 121.137 121.223 0.139 0.000 2.072 312 L HA -0.098 4.243 4.340 0.003 0.000 0.205 312 L C 2.334 179.287 176.870 0.138 0.000 1.079 312 L CA 0.930 55.840 54.840 0.117 0.000 0.752 312 L CB -1.103 41.020 42.059 0.107 0.000 0.906 312 L HN 0.324 nan 8.230 nan 0.000 0.436 313 W N 1.403 122.702 121.300 -0.002 0.000 2.333 313 W HA -0.249 4.412 4.660 0.002 0.000 0.316 313 W C 2.496 179.011 176.519 -0.006 0.000 1.215 313 W CA 1.923 59.259 57.345 -0.016 0.000 1.278 313 W CB -0.248 29.187 29.460 -0.041 0.000 1.154 313 W HN 0.152 nan 8.180 nan 0.000 0.486 314 S N 1.440 117.288 115.700 0.248 0.000 2.381 314 S HA -0.276 4.196 4.470 0.003 0.000 0.230 314 S C 1.700 176.294 174.600 -0.010 0.000 1.052 314 S CA 1.946 60.225 58.200 0.133 0.000 1.068 314 S CB -0.958 62.327 63.200 0.142 0.000 0.918 314 S HN 0.148 nan 8.310 nan 0.000 0.448 315 L N 1.476 122.695 121.223 -0.006 0.000 2.046 315 L HA -0.016 4.325 4.340 0.003 0.000 0.208 315 L C 2.565 179.369 176.870 -0.109 0.000 1.077 315 L CA 1.876 56.697 54.840 -0.033 0.000 0.747 315 L CB -1.640 40.430 42.059 0.018 0.000 0.896 315 L HN 0.412 nan 8.230 nan 0.000 0.432 316 G N -1.728 106.965 108.800 -0.179 0.000 2.408 316 G HA2 -0.153 3.809 3.960 0.003 0.000 0.217 316 G HA3 -0.153 3.809 3.960 0.003 0.000 0.217 316 G C 1.678 176.353 174.900 -0.375 0.000 1.150 316 G CA 0.870 45.802 45.100 -0.280 0.000 0.776 316 G HN 0.265 nan 8.290 nan 0.000 0.542 317 V N 0.725 120.377 119.914 -0.437 0.000 2.295 317 V HA -0.111 4.011 4.120 0.003 0.000 0.246 317 V C 2.843 178.799 176.094 -0.231 0.000 1.049 317 V CA 1.181 63.255 62.300 -0.377 0.000 1.024 317 V CB -0.356 31.323 31.823 -0.240 0.000 0.648 317 V HN 0.208 nan 8.190 nan 0.000 0.447 318 L N -0.586 120.492 121.223 -0.243 0.000 2.046 318 L HA -0.165 4.176 4.340 0.003 0.000 0.208 318 L C 2.608 179.057 176.870 -0.701 0.000 1.077 318 L CA 2.044 56.566 54.840 -0.530 0.000 0.747 318 L CB -1.671 40.044 42.059 -0.574 0.000 0.896 318 L HN 0.530 nan 8.230 nan 0.000 0.432 319 C N -1.256 117.851 119.300 -0.322 0.000 2.413 319 C HA -0.274 4.187 4.460 0.003 0.000 0.276 319 C C 2.922 177.917 174.990 0.008 0.000 1.248 319 C CA 0.807 59.787 59.018 -0.063 0.000 1.742 319 C CB -0.852 26.893 27.740 0.008 0.000 2.017 319 C HN 0.600 nan 8.230 nan 0.000 0.481 320 Y N 1.200 121.386 120.300 -0.191 0.000 2.163 320 Y HA -0.150 4.402 4.550 0.002 0.000 0.288 320 Y C 2.530 178.373 175.900 -0.095 0.000 1.136 320 Y CA 2.389 60.396 58.100 -0.155 0.000 1.147 320 Y CB -0.553 37.698 38.460 -0.349 0.000 0.987 320 Y HN 0.463 nan 8.280 nan 0.000 0.509 321 E N -0.456 119.798 120.200 0.089 0.000 2.110 321 E HA -0.206 4.146 4.350 0.003 0.000 0.193 321 E C 1.924 178.596 176.600 0.121 0.000 0.988 321 E CA 1.412 57.864 56.400 0.085 0.000 0.804 321 E CB -0.291 29.452 29.700 0.072 0.000 0.745 321 E HN 0.455 nan 8.360 nan 0.000 0.458 322 F N 0.668 120.648 119.950 0.050 0.000 2.126 322 F HA -0.155 4.373 4.527 0.002 0.000 0.299 322 F C 2.176 177.962 175.800 -0.024 0.000 1.096 322 F CA 0.916 58.931 58.000 0.025 0.000 1.255 322 F CB -0.777 38.422 39.000 0.332 0.000 0.997 322 F HN 0.102 nan 8.300 nan 0.000 0.479 323 L N -0.726 120.625 121.223 0.214 0.000 2.162 323 L HA -0.044 4.297 4.340 0.003 0.000 0.205 323 L C 2.255 179.215 176.870 0.151 0.000 1.086 323 L CA 0.831 55.774 54.840 0.172 0.000 0.778 323 L CB -0.313 41.825 42.059 0.133 0.000 0.928 323 L HN 0.113 nan 8.230 nan 0.000 0.446 324 V N -3.080 116.825 119.914 -0.014 0.000 3.621 324 V HA 0.448 4.569 4.120 0.003 0.000 0.263 324 V C 1.245 177.365 176.094 0.044 0.000 1.272 324 V CA 0.750 63.089 62.300 0.064 0.000 1.080 324 V CB 0.574 32.228 31.823 -0.281 0.000 0.816 324 V HN 0.469 nan 8.190 nan 0.000 0.451 325 G N 0.966 109.755 108.800 -0.019 0.000 2.159 325 G HA2 -0.194 3.767 3.960 0.003 0.000 0.227 325 G HA3 -0.194 3.767 3.960 0.003 0.000 0.227 325 G C 0.060 174.962 174.900 0.003 0.000 0.986 325 G CA 0.349 45.420 45.100 -0.049 0.000 0.651 325 G HN 1.109 nan 8.290 nan 0.000 0.523 326 K N -0.843 119.589 120.400 0.054 0.000 2.568 326 K HA 0.638 4.959 4.320 0.003 0.000 0.273 326 K C -3.484 173.194 176.600 0.129 0.000 0.951 326 K CA -1.976 54.361 56.287 0.083 0.000 0.854 326 K CB 2.843 35.383 32.500 0.066 0.000 1.424 326 K HN 0.003 nan 8.250 nan 0.000 0.427 327 P HA 0.129 nan 4.420 nan 0.000 0.274 327 P C -2.011 175.081 177.300 -0.346 0.000 1.231 327 P CA -1.321 61.706 63.100 -0.120 0.000 0.790 327 P CB 0.473 32.011 31.700 -0.270 0.000 0.951 328 P HA -0.041 nan 4.420 nan 0.000 0.226 328 P C 0.342 176.951 177.300 -1.152 0.000 1.153 328 P CA 1.339 63.480 63.100 -1.598 0.000 0.777 328 P CB -0.128 29.957 31.700 -2.691 0.000 0.794 329 F N -0.457 119.286 119.950 -0.345 0.000 2.668 329 F HA 0.331 4.860 4.527 0.002 0.000 0.301 329 F C 1.034 176.748 175.800 -0.142 0.000 1.106 329 F CA -1.224 56.659 58.000 -0.195 0.000 1.289 329 F CB -0.526 38.376 39.000 -0.164 0.000 1.006 329 F HN -0.152 nan 8.300 nan 0.000 0.535 330 E N 1.751 121.919 120.200 -0.054 0.000 2.481 330 E HA 0.385 4.736 4.350 0.003 0.000 0.263 330 E C -0.106 176.504 176.600 0.016 0.000 0.992 330 E CA 0.212 56.602 56.400 -0.018 0.000 0.938 330 E CB 0.613 30.302 29.700 -0.019 0.000 0.933 330 E HN 0.342 nan 8.360 nan 0.000 0.453 331 A N 3.604 126.442 122.820 0.029 0.000 2.564 331 A HA 0.263 4.584 4.320 0.003 0.000 0.291 331 A C -0.217 177.394 177.584 0.045 0.000 1.102 331 A CA -0.723 51.337 52.037 0.038 0.000 0.660 331 A CB 1.049 20.075 19.000 0.045 0.000 1.283 331 A HN 0.740 nan 8.150 nan 0.000 0.430 332 N N 0.025 118.752 118.700 0.046 0.000 2.424 332 N HA 0.023 4.764 4.740 0.003 0.000 0.178 332 N C 0.389 175.934 175.510 0.060 0.000 1.060 332 N CA 1.517 54.595 53.050 0.048 0.000 0.901 332 N CB 0.425 38.935 38.487 0.039 0.000 0.979 332 N HN 0.898 nan 8.380 nan 0.000 0.451 333 T N -3.429 111.167 114.554 0.070 0.000 2.906 333 T HA 0.213 4.564 4.350 0.003 0.000 0.295 333 T C 0.657 175.442 174.700 0.141 0.000 1.061 333 T CA -0.857 61.304 62.100 0.100 0.000 1.000 333 T CB 1.871 70.790 68.868 0.085 0.000 1.103 333 T HN 0.023 nan 8.240 nan 0.000 0.486 334 Y N 1.680 121.997 120.300 0.028 0.000 2.224 334 Y HA -0.090 4.462 4.550 0.003 0.000 0.289 334 Y C 2.489 178.421 175.900 0.053 0.000 1.146 334 Y CA 1.754 59.878 58.100 0.040 0.000 1.182 334 Y CB -0.293 38.180 38.460 0.022 0.000 0.983 334 Y HN 0.731 nan 8.280 nan 0.000 0.524 335 Q N 0.171 120.135 119.800 0.274 0.000 2.084 335 Q HA -0.171 4.170 4.340 0.003 0.000 0.202 335 Q C 2.039 178.095 176.000 0.094 0.000 0.978 335 Q CA 1.963 57.858 55.803 0.154 0.000 0.844 335 Q CB -0.111 28.684 28.738 0.094 0.000 0.898 335 Q HN 0.381 nan 8.270 nan 0.000 0.426 336 E N -0.685 119.563 120.200 0.081 0.000 2.072 336 E HA -0.066 4.285 4.350 0.003 0.000 0.190 336 E C 2.046 178.678 176.600 0.054 0.000 0.982 336 E CA 1.287 57.726 56.400 0.065 0.000 0.803 336 E CB -0.559 29.174 29.700 0.054 0.000 0.755 336 E HN 0.245 nan 8.360 nan 0.000 0.453 337 T N 0.651 115.223 114.554 0.030 0.000 2.759 337 T HA -0.191 4.160 4.350 0.003 0.000 0.269 337 T C 1.572 176.232 174.700 -0.067 0.000 1.042 337 T CA 1.409 63.504 62.100 -0.008 0.000 1.140 337 T CB -0.473 68.370 68.868 -0.041 0.000 0.864 337 T HN 0.234 nan 8.240 nan 0.000 0.455 338 Y N 2.124 122.277 120.300 -0.245 0.000 2.049 338 Y HA -0.184 4.368 4.550 0.003 0.000 0.277 338 Y C 2.320 178.120 175.900 -0.168 0.000 1.143 338 Y CA 1.490 59.431 58.100 -0.265 0.000 1.115 338 Y CB -0.275 38.015 38.460 -0.283 0.000 0.975 338 Y HN 0.038 nan 8.280 nan 0.000 0.487 339 K N -0.161 120.365 120.400 0.210 0.000 2.077 339 K HA -0.275 4.046 4.320 0.003 0.000 0.213 339 K C 2.204 178.786 176.600 -0.030 0.000 1.051 339 K CA 2.082 58.426 56.287 0.095 0.000 0.929 339 K CB -0.282 32.276 32.500 0.097 0.000 0.715 339 K HN 0.349 nan 8.250 nan 0.000 0.451 340 R N 0.520 121.011 120.500 -0.016 0.000 2.073 340 R HA -0.078 4.263 4.340 0.003 0.000 0.234 340 R C 2.432 178.630 176.300 -0.170 0.000 1.134 340 R CA 1.265 57.380 56.100 0.026 0.000 0.952 340 R CB -0.542 29.856 30.300 0.163 0.000 0.850 340 R HN 0.256 nan 8.270 nan 0.000 0.433 341 I N 0.383 120.680 120.570 -0.456 0.000 2.208 341 I HA -0.295 3.876 4.170 0.003 0.000 0.245 341 I C 2.673 178.516 176.117 -0.457 0.000 1.097 341 I CA 1.329 62.148 61.300 -0.802 0.000 1.363 341 I CB -0.298 37.298 38.000 -0.674 0.000 1.051 341 I HN 0.135 nan 8.210 nan 0.000 0.413 342 S N 0.691 116.167 115.700 -0.372 0.000 2.402 342 S HA -0.095 4.377 4.470 0.003 0.000 0.229 342 S C 1.937 176.465 174.600 -0.120 0.000 1.021 342 S CA 0.959 59.019 58.200 -0.234 0.000 0.974 342 S CB -0.124 62.897 63.200 -0.298 0.000 0.800 342 S HN 0.372 nan 8.310 nan 0.000 0.484 343 R N 0.602 121.041 120.500 -0.102 0.000 2.317 343 R HA 0.227 4.569 4.340 0.003 0.000 0.208 343 R C 0.387 176.697 176.300 0.017 0.000 0.914 343 R CA 0.347 56.404 56.100 -0.072 0.000 1.060 343 R CB -0.284 29.993 30.300 -0.038 0.000 1.015 343 R HN 0.261 nan 8.270 nan 0.000 0.498 344 V N 2.392 122.362 119.914 0.093 0.000 5.726 344 V HA -0.239 3.883 4.120 0.003 0.000 0.260 344 V C 0.091 176.417 176.094 0.386 0.000 0.657 344 V CA 1.510 64.005 62.300 0.325 0.000 0.584 344 V CB -1.827 30.235 31.823 0.399 0.000 0.241 344 V HN 0.521 nan 8.190 nan 0.000 0.652 345 E N 2.379 122.809 120.200 0.384 0.000 2.070 345 E HA 0.622 4.974 4.350 0.003 0.000 0.261 345 E C -0.317 176.437 176.600 0.257 0.000 0.926 345 E CA -0.708 55.811 56.400 0.198 0.000 0.760 345 E CB 0.733 30.496 29.700 0.105 0.000 1.133 345 E HN 0.658 nan 8.360 nan 0.000 0.420 346 F N 0.649 120.529 119.950 -0.118 0.000 2.662 346 F HA 0.696 5.225 4.527 0.002 0.000 0.312 346 F C -0.961 174.621 175.800 -0.364 0.000 1.113 346 F CA -0.833 56.941 58.000 -0.377 0.000 0.951 346 F CB 1.464 39.949 39.000 -0.859 0.000 1.344 346 F HN 0.089 nan 8.300 nan 0.000 0.462 347 T N -1.323 113.013 114.554 -0.363 0.000 2.901 347 T HA 0.718 5.070 4.350 0.003 0.000 0.293 347 T C -1.460 173.151 174.700 -0.148 0.000 1.084 347 T CA -0.700 61.179 62.100 -0.368 0.000 1.008 347 T CB 1.803 70.569 68.868 -0.171 0.000 1.170 347 T HN 0.509 nan 8.240 nan 0.000 0.509 348 F N 1.463 121.437 119.950 0.039 0.000 2.443 348 F HA 0.586 5.115 4.527 0.003 0.000 0.335 348 F C -2.002 173.691 175.800 -0.178 0.000 1.104 348 F CA -2.155 55.842 58.000 -0.005 0.000 1.013 348 F CB 0.813 39.773 39.000 -0.066 0.000 1.136 348 F HN 0.409 nan 8.300 nan 0.000 0.470 349 P HA 0.068 nan 4.420 nan 0.000 0.270 349 P C 0.102 177.168 177.300 -0.391 0.000 1.223 349 P CA -0.043 62.840 63.100 -0.362 0.000 0.785 349 P CB 0.756 31.981 31.700 -0.792 0.000 0.923 350 D N 0.011 120.273 120.400 -0.230 0.000 2.218 350 D HA -0.126 4.516 4.640 0.003 0.000 0.204 350 D C 1.398 177.635 176.300 -0.105 0.000 0.976 350 D CA 1.153 55.083 54.000 -0.116 0.000 0.853 350 D CB -0.560 40.232 40.800 -0.013 0.000 0.939 350 D HN 0.499 nan 8.370 nan 0.000 0.481 351 F N -0.442 119.499 119.950 -0.014 0.000 2.604 351 F HA 0.124 4.653 4.527 0.002 0.000 0.298 351 F C 0.626 176.401 175.800 -0.042 0.000 1.131 351 F CA -0.246 57.741 58.000 -0.021 0.000 1.457 351 F CB -0.905 38.086 39.000 -0.015 0.000 1.095 351 F HN -0.330 nan 8.300 nan 0.000 0.574 352 V N 3.426 123.135 119.914 -0.342 0.000 2.439 352 V HA 0.112 4.234 4.120 0.003 0.000 0.271 352 V C 0.919 176.869 176.094 -0.240 0.000 1.040 352 V CA -0.235 61.914 62.300 -0.252 0.000 1.002 352 V CB -0.051 31.534 31.823 -0.396 0.000 1.000 352 V HN 0.518 nan 8.190 nan 0.000 0.477 353 T N 1.121 115.592 114.554 -0.139 0.000 2.802 353 T HA 0.081 4.432 4.350 0.003 0.000 0.305 353 T C 1.177 175.731 174.700 -0.244 0.000 1.053 353 T CA 0.134 62.166 62.100 -0.114 0.000 1.058 353 T CB 0.858 69.747 68.868 0.034 0.000 0.988 353 T HN 0.769 nan 8.240 nan 0.000 0.539 354 E N 1.300 121.406 120.200 -0.157 0.000 2.097 354 E HA -0.147 4.204 4.350 0.003 0.000 0.196 354 E C 2.250 178.736 176.600 -0.190 0.000 1.000 354 E CA 1.510 57.811 56.400 -0.166 0.000 0.804 354 E CB -0.968 28.690 29.700 -0.070 0.000 0.740 354 E HN 0.916 nan 8.360 nan 0.000 0.454 355 G N 0.368 109.091 108.800 -0.129 0.000 2.418 355 G HA2 -0.239 3.722 3.960 0.003 0.000 0.217 355 G HA3 -0.239 3.722 3.960 0.003 0.000 0.217 355 G C 1.616 176.168 174.900 -0.580 0.000 1.158 355 G CA 0.892 45.944 45.100 -0.080 0.000 0.771 355 G HN 0.420 nan 8.290 nan 0.000 0.545 356 A N 0.707 122.859 122.820 -1.113 0.000 1.897 356 A HA 0.096 4.418 4.320 0.003 0.000 0.215 356 A C 2.407 179.523 177.584 -0.781 0.000 1.181 356 A CA 1.381 52.566 52.037 -1.419 0.000 0.620 356 A CB -0.349 17.880 19.000 -1.284 0.000 0.821 356 A HN 0.327 nan 8.150 nan 0.000 0.443 357 R N -0.416 119.643 120.500 -0.735 0.000 2.096 357 R HA -0.217 4.124 4.340 0.003 0.000 0.240 357 R C 1.980 178.103 176.300 -0.295 0.000 1.139 357 R CA 1.890 57.516 56.100 -0.789 0.000 0.952 357 R CB -0.511 29.284 30.300 -0.842 0.000 0.854 357 R HN 0.691 nan 8.270 nan 0.000 0.436 358 D N 0.158 120.424 120.400 -0.223 0.000 2.097 358 D HA -0.165 4.477 4.640 0.003 0.000 0.195 358 D C 1.779 178.038 176.300 -0.068 0.000 0.989 358 D CA 0.785 54.760 54.000 -0.042 0.000 0.827 358 D CB 0.057 40.914 40.800 0.095 0.000 0.966 358 D HN 0.016 nan 8.370 nan 0.000 0.456 359 L N 0.370 121.399 121.223 -0.323 0.000 2.005 359 L HA -0.027 4.315 4.340 0.003 0.000 0.207 359 L C 2.089 178.841 176.870 -0.197 0.000 1.072 359 L CA 1.534 56.101 54.840 -0.454 0.000 0.744 359 L CB -0.636 41.016 42.059 -0.679 0.000 0.895 359 L HN 0.207 nan 8.230 nan 0.000 0.433 360 I N -0.920 119.551 120.570 -0.165 0.000 2.208 360 I HA -0.316 3.855 4.170 0.003 0.000 0.245 360 I C 2.344 178.494 176.117 0.056 0.000 1.097 360 I CA 1.488 62.767 61.300 -0.036 0.000 1.363 360 I CB -0.418 37.663 38.000 0.136 0.000 1.051 360 I HN 0.232 nan 8.210 nan 0.000 0.413 361 S N 0.225 116.034 115.700 0.181 0.000 2.383 361 S HA -0.127 4.344 4.470 0.003 0.000 0.227 361 S C 2.036 176.711 174.600 0.125 0.000 1.026 361 S CA 1.069 59.405 58.200 0.226 0.000 0.981 361 S CB -0.248 63.094 63.200 0.237 0.000 0.818 361 S HN 0.373 nan 8.310 nan 0.000 0.472 362 R N 0.597 121.143 120.500 0.076 0.000 2.115 362 R HA 0.087 4.429 4.340 0.003 0.000 0.230 362 R C 2.039 178.379 176.300 0.067 0.000 1.111 362 R CA 0.866 57.011 56.100 0.076 0.000 0.976 362 R CB -0.342 30.005 30.300 0.080 0.000 0.870 362 R HN 0.358 nan 8.270 nan 0.000 0.445 363 L N 0.168 121.403 121.223 0.021 0.000 2.095 363 L HA -0.059 4.282 4.340 0.003 0.000 0.204 363 L C 1.350 178.232 176.870 0.019 0.000 1.080 363 L CA 0.776 55.620 54.840 0.006 0.000 0.759 363 L CB -0.061 41.957 42.059 -0.069 0.000 0.914 363 L HN 0.141 nan 8.230 nan 0.000 0.439 364 L N 0.843 122.030 121.223 -0.061 0.000 2.939 364 L HA 0.099 4.441 4.340 0.003 0.000 0.239 364 L C 0.205 177.241 176.870 0.275 0.000 1.325 364 L CA -0.157 54.599 54.840 -0.140 0.000 1.170 364 L CB -0.454 41.343 42.059 -0.438 0.000 1.538 364 L HN 0.071 nan 8.230 nan 0.000 0.452 365 K N -0.413 120.165 120.400 0.297 0.000 2.270 365 K HA 0.014 4.336 4.320 0.003 0.000 0.276 365 K C 0.755 177.549 176.600 0.324 0.000 1.023 365 K CA -0.149 56.305 56.287 0.279 0.000 0.955 365 K CB 1.469 34.077 32.500 0.180 0.000 0.975 365 K HN 0.085 nan 8.250 nan 0.000 0.471 366 H N 1.623 120.791 119.070 0.162 0.000 2.326 366 H HA -0.089 4.469 4.556 0.002 0.000 0.301 366 H C 0.474 175.797 175.328 -0.008 0.000 1.081 366 H CA 1.442 57.517 56.048 0.044 0.000 1.334 366 H CB 0.233 29.997 29.762 0.003 0.000 1.385 366 H HN 0.445 nan 8.280 nan 0.000 0.504 367 N N 1.236 119.996 118.700 0.101 0.000 2.416 367 N HA -0.039 4.702 4.740 0.003 0.000 0.265 367 N C -1.776 173.740 175.510 0.010 0.000 1.195 367 N CA -1.279 51.787 53.050 0.027 0.000 0.943 367 N CB 1.053 39.579 38.487 0.065 0.000 1.115 367 N HN 0.266 nan 8.380 nan 0.000 0.481 368 P HA -0.117 nan 4.420 nan 0.000 0.216 368 P C 1.023 178.339 177.300 0.027 0.000 1.150 368 P CA 1.196 64.293 63.100 -0.006 0.000 0.843 368 P CB 0.223 31.898 31.700 -0.040 0.000 0.787 369 S N -0.226 115.485 115.700 0.019 0.000 2.419 369 S HA -0.149 4.322 4.470 0.003 0.000 0.233 369 S C 1.912 176.537 174.600 0.041 0.000 1.016 369 S CA 1.007 59.224 58.200 0.029 0.000 0.974 369 S CB -0.656 62.557 63.200 0.022 0.000 0.786 369 S HN 0.254 nan 8.310 nan 0.000 0.492 370 Q N 0.708 120.538 119.800 0.051 0.000 2.378 370 Q HA 0.123 4.465 4.340 0.003 0.000 0.205 370 Q C 0.550 176.593 176.000 0.073 0.000 0.954 370 Q CA 0.417 56.257 55.803 0.063 0.000 0.901 370 Q CB -0.047 28.735 28.738 0.074 0.000 0.981 370 Q HN 0.534 nan 8.270 nan 0.000 0.483 371 R N 1.844 122.391 120.500 0.079 0.000 2.643 371 R HA 0.110 4.451 4.340 0.003 0.000 0.270 371 R C -2.031 174.309 176.300 0.067 0.000 1.061 371 R CA -1.207 54.944 56.100 0.086 0.000 1.107 371 R CB -0.157 30.205 30.300 0.103 0.000 0.999 371 R HN 0.037 nan 8.270 nan 0.000 0.460 372 P HA 0.011 nan 4.420 nan 0.000 0.275 372 P C -0.465 176.859 177.300 0.039 0.000 1.266 372 P CA -0.052 63.082 63.100 0.057 0.000 0.793 372 P CB 0.597 32.340 31.700 0.072 0.000 1.074 373 M N 0.216 119.829 119.600 0.022 0.000 2.247 373 M HA 0.171 4.653 4.480 0.003 0.000 0.326 373 M C 1.828 178.125 176.300 -0.006 0.000 1.134 373 M CA -0.420 54.870 55.300 -0.017 0.000 1.136 373 M CB 0.258 32.839 32.600 -0.032 0.000 1.454 373 M HN 0.203 nan 8.290 nan 0.000 0.467 374 L N 0.718 121.916 121.223 -0.040 0.000 2.042 374 L HA -0.227 4.115 4.340 0.003 0.000 0.210 374 L C 2.623 179.507 176.870 0.022 0.000 1.076 374 L CA 1.539 56.378 54.840 -0.003 0.000 0.749 374 L CB -0.671 41.376 42.059 -0.020 0.000 0.893 374 L HN 0.741 nan 8.230 nan 0.000 0.432 375 R N 0.585 121.089 120.500 0.006 0.000 2.133 375 R HA -0.235 4.106 4.340 0.003 0.000 0.247 375 R C 1.996 178.327 176.300 0.051 0.000 1.151 375 R CA 2.045 58.163 56.100 0.029 0.000 0.971 375 R CB -0.141 30.170 30.300 0.018 0.000 0.866 375 R HN 0.493 nan 8.270 nan 0.000 0.447 376 E N -0.456 119.777 120.200 0.055 0.000 2.158 376 E HA -0.093 4.259 4.350 0.003 0.000 0.191 376 E C 2.037 178.711 176.600 0.124 0.000 0.982 376 E CA 1.017 57.465 56.400 0.081 0.000 0.823 376 E CB 0.153 29.899 29.700 0.078 0.000 0.766 376 E HN 0.169 nan 8.360 nan 0.000 0.468 377 V N 1.780 121.761 119.914 0.112 0.000 2.343 377 V HA -0.251 3.871 4.120 0.003 0.000 0.247 377 V C 2.262 178.448 176.094 0.154 0.000 1.051 377 V CA 1.493 63.873 62.300 0.133 0.000 1.036 377 V CB -0.401 31.480 31.823 0.096 0.000 0.654 377 V HN 0.280 nan 8.190 nan 0.000 0.451 378 L N -0.506 120.786 121.223 0.116 0.000 2.362 378 L HA -0.119 4.223 4.340 0.003 0.000 0.219 378 L C 2.147 179.080 176.870 0.104 0.000 1.134 378 L CA 1.276 56.179 54.840 0.105 0.000 0.807 378 L CB -0.361 41.748 42.059 0.082 0.000 0.927 378 L HN 0.416 nan 8.230 nan 0.000 0.447 379 E N -2.025 118.244 120.200 0.115 0.000 2.498 379 E HA -0.006 4.346 4.350 0.003 0.000 0.203 379 E C 0.089 176.758 176.600 0.116 0.000 1.013 379 E CA -0.220 56.236 56.400 0.092 0.000 0.927 379 E CB 0.342 30.081 29.700 0.066 0.000 1.012 379 E HN 0.383 nan 8.360 nan 0.000 0.482 380 H N 2.040 121.163 119.070 0.089 0.000 2.964 380 H HA -0.013 4.546 4.556 0.004 0.000 0.328 380 H C -1.440 173.962 175.328 0.123 0.000 1.030 380 H CA -1.167 54.950 56.048 0.116 0.000 1.445 380 H CB 1.055 30.913 29.762 0.160 0.000 1.449 380 H HN -0.097 nan 8.280 nan 0.000 0.581 381 P HA -0.211 nan 4.420 nan 0.000 0.216 381 P C 1.296 178.704 177.300 0.179 0.000 1.150 381 P CA 1.255 64.365 63.100 0.016 0.000 0.837 381 P CB -0.126 31.534 31.700 -0.065 0.000 0.786 382 W N 0.633 122.069 121.300 0.227 0.000 2.363 382 W HA -0.127 4.534 4.660 0.002 0.000 0.296 382 W C 1.995 178.604 176.519 0.150 0.000 1.212 382 W CA 1.066 58.537 57.345 0.209 0.000 1.260 382 W CB -0.493 29.116 29.460 0.249 0.000 1.131 382 W HN -0.255 nan 8.180 nan 0.000 0.530 383 I N 0.717 121.453 120.570 0.277 0.000 2.163 383 I HA -0.265 3.906 4.170 0.003 0.000 0.240 383 I C 2.586 178.659 176.117 -0.074 0.000 1.081 383 I CA 2.260 63.570 61.300 0.016 0.000 1.353 383 I CB -1.790 36.319 38.000 0.182 0.000 1.054 383 I HN 0.121 nan 8.210 nan 0.000 0.407 384 T N -0.082 114.478 114.554 0.010 0.000 2.788 384 T HA -0.074 4.277 4.350 0.003 0.000 0.268 384 T C 1.985 176.644 174.700 -0.068 0.000 1.044 384 T CA 1.147 63.235 62.100 -0.020 0.000 1.139 384 T CB -0.575 68.298 68.868 0.009 0.000 0.867 384 T HN 0.292 nan 8.240 nan 0.000 0.454 385 A N 2.024 124.793 122.820 -0.085 0.000 2.015 385 A HA -0.005 4.317 4.320 0.003 0.000 0.219 385 A C 2.309 179.785 177.584 -0.179 0.000 1.163 385 A CA 1.234 53.207 52.037 -0.106 0.000 0.646 385 A CB -0.351 18.604 19.000 -0.075 0.000 0.806 385 A HN 0.591 nan 8.150 nan 0.000 0.448 386 N N -1.336 117.187 118.700 -0.295 0.000 2.317 386 N HA 0.061 4.803 4.740 0.003 0.000 0.199 386 N C 0.500 175.841 175.510 -0.282 0.000 1.145 386 N CA 0.320 53.157 53.050 -0.356 0.000 0.882 386 N CB 0.330 38.421 38.487 -0.660 0.000 1.113 386 N HN 0.320 nan 8.380 nan 0.000 0.486 387 S N 0.399 115.959 115.700 -0.233 0.000 2.603 387 S HA 0.345 4.816 4.470 0.003 0.000 0.268 387 S C 0.536 175.072 174.600 -0.107 0.000 1.317 387 S CA -0.326 57.780 58.200 -0.155 0.000 1.012 387 S CB 0.882 64.025 63.200 -0.096 0.000 0.926 387 S HN 0.085 nan 8.310 nan 0.000 0.539 388 S N 0.000 115.649 115.700 -0.085 0.000 2.498 388 S HA 0.000 4.472 4.470 0.003 0.000 0.327 388 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 388 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517