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 2xng_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSVHAXXXXX XXXXXTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSKP 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.706 176.000 -0.490 0.000 1.003 127 Q CA 0.000 55.529 55.803 -0.457 0.000 1.022 127 Q CB 0.000 28.392 28.738 -0.577 0.000 1.108 128 W N 0.692 121.875 121.300 -0.195 0.000 2.375 128 W HA 0.784 5.447 4.660 0.005 0.000 0.336 128 W C 0.419 176.491 176.519 -0.746 0.000 1.160 128 W CA 0.113 57.225 57.345 -0.388 0.000 1.266 128 W CB 1.780 31.106 29.460 -0.223 0.000 1.195 128 W HN 0.936 nan 8.180 nan 0.000 0.599 129 A N 1.152 123.615 122.820 -0.596 0.000 2.569 129 A HA 0.511 4.834 4.320 0.006 0.000 0.290 129 A C -0.026 177.181 177.584 -0.628 0.000 1.136 129 A CA -0.704 50.916 52.037 -0.694 0.000 0.710 129 A CB 1.224 20.043 19.000 -0.303 0.000 1.303 129 A HN 0.729 nan 8.150 nan 0.000 0.413 130 L N 0.341 121.371 121.223 -0.323 0.000 2.083 130 L HA 0.038 4.382 4.340 0.006 0.000 0.209 130 L C 2.295 179.152 176.870 -0.022 0.000 1.083 130 L CA 3.359 58.154 54.840 -0.075 0.000 0.752 130 L CB -0.696 41.307 42.059 -0.094 0.000 0.899 130 L HN 0.955 nan 8.230 nan 0.000 0.433 131 E N -1.073 119.071 120.200 -0.093 0.000 2.533 131 E HA -0.150 4.204 4.350 0.006 0.000 0.201 131 E C 1.495 177.998 176.600 -0.162 0.000 1.097 131 E CA 1.051 57.397 56.400 -0.089 0.000 0.887 131 E CB -0.973 28.678 29.700 -0.082 0.000 0.855 131 E HN 0.616 nan 8.360 nan 0.000 0.540 132 D N -1.247 118.976 120.400 -0.296 0.000 2.340 132 D HA 0.148 4.792 4.640 0.006 0.000 0.220 132 D C -0.675 175.096 176.300 -0.882 0.000 1.039 132 D CA 0.309 53.944 54.000 -0.607 0.000 0.866 132 D CB 0.111 40.434 40.800 -0.796 0.000 0.913 132 D HN 0.444 nan 8.370 nan 0.000 0.523 133 F N 0.463 120.388 119.950 -0.043 0.000 2.578 133 F HA 0.310 4.840 4.527 0.005 0.000 0.311 133 F C 0.290 176.071 175.800 -0.032 0.000 1.094 133 F CA -1.118 56.862 58.000 -0.033 0.000 0.923 133 F CB 1.462 40.444 39.000 -0.030 0.000 1.230 133 F HN -0.401 nan 8.300 nan 0.000 0.450 134 E N 3.334 123.624 120.200 0.151 0.000 2.229 134 E HA 0.382 4.736 4.350 0.006 0.000 0.283 134 E C -0.632 176.014 176.600 0.076 0.000 1.030 134 E CA -0.563 55.884 56.400 0.078 0.000 0.836 134 E CB 1.104 30.829 29.700 0.042 0.000 1.068 134 E HN 0.247 nan 8.360 nan 0.000 0.401 135 I N 2.443 123.030 120.570 0.028 0.000 2.472 135 I HA 0.321 4.495 4.170 0.006 0.000 0.290 135 I C 0.976 177.088 176.117 -0.008 0.000 1.016 135 I CA -0.015 61.277 61.300 -0.014 0.000 1.348 135 I CB 0.814 38.742 38.000 -0.120 0.000 1.417 135 I HN 0.614 nan 8.210 nan 0.000 0.521 136 G N 5.478 114.294 108.800 0.026 0.000 3.122 136 G HA2 0.490 4.453 3.960 0.006 0.000 0.180 136 G HA3 0.490 4.453 3.960 0.006 0.000 0.180 136 G C -0.233 174.730 174.900 0.105 0.000 1.279 136 G CA -0.824 44.300 45.100 0.040 0.000 0.987 136 G HN 0.680 nan 8.290 nan 0.000 0.589 137 R N 0.046 120.604 120.500 0.096 0.000 2.641 137 R HA 0.337 4.680 4.340 0.006 0.000 0.269 137 R C -2.592 173.828 176.300 0.200 0.000 1.074 137 R CA -0.738 55.440 56.100 0.131 0.000 1.133 137 R CB 0.260 30.605 30.300 0.075 0.000 1.029 137 R HN 0.075 nan 8.270 nan 0.000 0.488 138 P HA -0.010 nan 4.420 nan 0.000 0.267 138 P C -0.056 177.219 177.300 -0.040 0.000 1.205 138 P CA 0.104 63.205 63.100 0.003 0.000 0.765 138 P CB 0.601 32.305 31.700 0.005 0.000 0.828 139 L N 1.732 122.892 121.223 -0.105 0.000 2.249 139 L HA 0.324 4.668 4.340 0.006 0.000 0.207 139 L C 1.244 178.078 176.870 -0.059 0.000 1.090 139 L CA 0.749 55.569 54.840 -0.034 0.000 0.802 139 L CB -0.323 41.741 42.059 0.009 0.000 0.947 139 L HN 0.575 nan 8.230 nan 0.000 0.453 140 G N -1.068 107.655 108.800 -0.129 0.000 2.338 140 G HA2 0.437 4.401 3.960 0.006 0.000 0.295 140 G HA3 0.437 4.401 3.960 0.006 0.000 0.295 140 G C -1.691 173.119 174.900 -0.151 0.000 1.461 140 G CA -0.213 44.820 45.100 -0.112 0.000 0.817 140 G HN -0.089 nan 8.290 nan 0.000 0.556 141 K N -0.708 119.625 120.400 -0.112 0.000 2.130 141 K HA 0.920 5.244 4.320 0.006 0.000 0.268 141 K C 0.672 177.216 176.600 -0.093 0.000 0.983 141 K CA 0.135 56.362 56.287 -0.100 0.000 0.893 141 K CB 1.596 34.058 32.500 -0.064 0.000 1.066 141 K HN 1.929 nan 8.250 nan 0.000 0.450 142 G N -0.451 108.302 108.800 -0.078 0.000 2.971 142 G HA2 0.538 4.501 3.960 0.006 0.000 0.235 142 G HA3 0.538 4.501 3.960 0.006 0.000 0.235 142 G C 1.200 176.042 174.900 -0.096 0.000 1.351 142 G CA 0.531 45.588 45.100 -0.071 0.000 1.039 142 G HN 0.908 nan 8.290 nan 0.000 0.563 143 K N -0.900 119.412 120.400 -0.147 0.000 1.965 143 K HA 0.168 4.491 4.320 0.006 0.000 0.214 143 K C 1.994 178.376 176.600 -0.363 0.000 1.042 143 K CA 1.928 57.985 56.287 -0.383 0.000 0.950 143 K CB -1.181 30.884 32.500 -0.724 0.000 0.733 143 K HN 0.423 nan 8.250 nan 0.000 0.441 144 F N 0.043 120.007 119.950 0.022 0.000 2.743 144 F HA 0.386 4.915 4.527 0.002 0.000 0.297 144 F C 1.359 177.232 175.800 0.122 0.000 1.131 144 F CA 0.218 58.261 58.000 0.072 0.000 1.426 144 F CB 0.422 39.446 39.000 0.040 0.000 1.116 144 F HN 0.524 nan 8.300 nan 0.000 0.583 145 G N -1.108 107.797 108.800 0.175 0.000 2.506 145 G HA2 0.463 4.427 3.960 0.006 0.000 0.292 145 G HA3 0.463 4.427 3.960 0.006 0.000 0.292 145 G C -1.788 173.109 174.900 -0.006 0.000 1.425 145 G CA -0.357 44.788 45.100 0.074 0.000 0.788 145 G HN 0.213 nan 8.290 nan 0.000 0.490 146 N N -1.621 117.051 118.700 -0.047 0.000 2.477 146 N HA 0.751 5.495 4.740 0.006 0.000 0.284 146 N C -0.562 174.772 175.510 -0.294 0.000 1.182 146 N CA -0.288 52.645 53.050 -0.194 0.000 0.949 146 N CB 2.084 40.397 38.487 -0.291 0.000 1.204 146 N HN 0.854 nan 8.380 nan 0.000 0.526 147 V N 1.321 121.011 119.914 -0.373 0.000 2.398 147 V HA 0.521 4.645 4.120 0.006 0.000 0.286 147 V C -1.214 174.631 176.094 -0.416 0.000 1.026 147 V CA -0.505 61.635 62.300 -0.268 0.000 0.868 147 V CB 0.129 31.882 31.823 -0.117 0.000 0.982 147 V HN 0.789 nan 8.190 nan 0.000 0.443 148 Y N 3.266 123.567 120.300 0.001 0.000 2.446 148 Y HA 0.597 5.150 4.550 0.004 0.000 0.338 148 Y C 0.029 175.914 175.900 -0.025 0.000 1.055 148 Y CA -1.084 57.014 58.100 -0.002 0.000 1.101 148 Y CB 1.663 40.125 38.460 0.003 0.000 1.221 148 Y HN 0.507 nan 8.280 nan 0.000 0.460 149 L N 2.599 123.890 121.223 0.112 0.000 2.456 149 L HA 0.575 4.919 4.340 0.006 0.000 0.272 149 L C -0.206 176.661 176.870 -0.005 0.000 1.189 149 L CA 0.291 55.111 54.840 -0.034 0.000 0.846 149 L CB -0.139 41.855 42.059 -0.109 0.000 1.111 149 L HN 0.770 nan 8.230 nan 0.000 0.475 150 A N 5.445 128.230 122.820 -0.058 0.000 2.606 150 A HA 0.774 5.097 4.320 0.006 0.000 0.293 150 A C -1.122 176.476 177.584 0.024 0.000 1.082 150 A CA -0.804 51.230 52.037 -0.006 0.000 0.685 150 A CB 1.229 20.209 19.000 -0.033 0.000 1.284 150 A HN 0.705 nan 8.150 nan 0.000 0.408 151 R N 1.188 121.753 120.500 0.108 0.000 2.513 151 R HA 0.366 4.710 4.340 0.006 0.000 0.301 151 R C -0.965 175.497 176.300 0.271 0.000 0.968 151 R CA -0.483 55.705 56.100 0.147 0.000 0.872 151 R CB 1.395 31.731 30.300 0.061 0.000 1.177 151 R HN 0.782 nan 8.270 nan 0.000 0.444 152 E N 3.766 124.161 120.200 0.325 0.000 2.417 152 E HA -0.037 4.317 4.350 0.006 0.000 0.261 152 E C 0.005 176.629 176.600 0.041 0.000 1.000 152 E CA 0.497 56.996 56.400 0.165 0.000 0.919 152 E CB 0.938 30.724 29.700 0.143 0.000 0.955 152 E HN 0.590 nan 8.360 nan 0.000 0.455 153 K N 3.183 123.542 120.400 -0.067 0.000 2.032 153 K HA -0.212 4.112 4.320 0.006 0.000 0.209 153 K C 1.923 178.513 176.600 -0.017 0.000 1.048 153 K CA 1.639 57.902 56.287 -0.041 0.000 0.927 153 K CB 0.091 32.543 32.500 -0.081 0.000 0.712 153 K HN 0.543 nan 8.250 nan 0.000 0.441 154 Q N -0.343 119.445 119.800 -0.020 0.000 2.137 154 Q HA -0.039 4.305 4.340 0.006 0.000 0.198 154 Q C 2.110 178.127 176.000 0.028 0.000 0.960 154 Q CA 1.027 56.829 55.803 -0.002 0.000 0.847 154 Q CB 0.138 28.871 28.738 -0.008 0.000 0.915 154 Q HN 0.125 nan 8.270 nan 0.000 0.448 155 S N -0.371 115.365 115.700 0.060 0.000 2.470 155 S HA 0.027 4.501 4.470 0.006 0.000 0.222 155 S C 0.335 175.005 174.600 0.117 0.000 1.024 155 S CA 0.124 58.384 58.200 0.101 0.000 0.931 155 S CB 0.172 63.458 63.200 0.144 0.000 0.791 155 S HN 0.239 nan 8.310 nan 0.000 0.513 156 K N -0.156 120.304 120.400 0.100 0.000 3.209 156 K HA -0.201 4.123 4.320 0.006 0.000 0.289 156 K C -0.526 176.137 176.600 0.106 0.000 1.191 156 K CA 0.437 56.773 56.287 0.081 0.000 0.851 156 K CB -1.982 30.544 32.500 0.043 0.000 1.242 156 K HN 0.460 nan 8.250 nan 0.000 0.480 157 F N 1.648 121.607 119.950 0.014 0.000 2.456 157 F HA 0.247 4.777 4.527 0.006 0.000 0.358 157 F C 0.705 176.515 175.800 0.017 0.000 1.095 157 F CA -0.695 57.310 58.000 0.008 0.000 1.216 157 F CB 0.528 39.517 39.000 -0.019 0.000 1.125 157 F HN -0.101 nan 8.300 nan 0.000 0.549 158 I N 7.486 127.878 120.570 -0.295 0.000 2.385 158 I HA 0.364 4.537 4.170 0.006 0.000 0.294 158 I C -0.607 175.501 176.117 -0.014 0.000 0.988 158 I CA -0.577 60.634 61.300 -0.149 0.000 1.265 158 I CB 1.133 38.999 38.000 -0.222 0.000 1.388 158 I HN 0.569 nan 8.210 nan 0.000 0.480 159 L N 3.963 125.222 121.223 0.059 0.000 2.838 159 L HA 0.882 5.225 4.340 0.006 0.000 0.266 159 L C -0.768 176.153 176.870 0.085 0.000 1.040 159 L CA -0.931 54.042 54.840 0.222 0.000 0.906 159 L CB 1.311 43.593 42.059 0.371 0.000 1.501 159 L HN 0.488 nan 8.230 nan 0.000 0.407 160 A N 1.024 123.931 122.820 0.144 0.000 2.305 160 A HA 0.840 5.164 4.320 0.006 0.000 0.322 160 A C -1.123 176.468 177.584 0.011 0.000 1.187 160 A CA -0.402 51.684 52.037 0.083 0.000 0.825 160 A CB 1.016 20.096 19.000 0.133 0.000 1.164 160 A HN 0.743 nan 8.150 nan 0.000 0.498 161 L N 1.925 123.150 121.223 0.003 0.000 2.316 161 L HA 0.427 4.771 4.340 0.006 0.000 0.280 161 L C 0.068 176.965 176.870 0.045 0.000 1.006 161 L CA -0.159 54.665 54.840 -0.026 0.000 0.836 161 L CB 1.248 43.274 42.059 -0.056 0.000 1.221 161 L HN 0.719 nan 8.230 nan 0.000 0.418 162 K N 3.977 124.375 120.400 -0.003 0.000 2.267 162 K HA 0.486 4.810 4.320 0.006 0.000 0.282 162 K C -1.219 175.346 176.600 -0.058 0.000 1.078 162 K CA -0.491 55.781 56.287 -0.025 0.000 0.903 162 K CB 0.806 33.278 32.500 -0.046 0.000 1.111 162 K HN 0.433 nan 8.250 nan 0.000 0.475 163 V N 6.977 126.858 119.914 -0.055 0.000 2.364 163 V HA 0.276 4.400 4.120 0.006 0.000 0.272 163 V C -0.189 175.687 176.094 -0.365 0.000 1.036 163 V CA -0.673 61.483 62.300 -0.240 0.000 0.880 163 V CB 0.690 32.447 31.823 -0.109 0.000 0.991 163 V HN 0.659 nan 8.190 nan 0.000 0.460 164 L N 4.999 125.944 121.223 -0.463 0.000 2.334 164 L HA 0.606 4.949 4.340 0.006 0.000 0.276 164 L C -0.679 175.931 176.870 -0.432 0.000 1.014 164 L CA -0.391 54.250 54.840 -0.332 0.000 0.815 164 L CB 1.651 43.581 42.059 -0.216 0.000 1.268 164 L HN 0.376 nan 8.230 nan 0.000 0.428 165 F N 1.404 121.332 119.950 -0.037 0.000 2.411 165 F HA 0.339 4.878 4.527 0.019 0.000 0.355 165 F C 1.375 177.147 175.800 -0.048 0.000 1.117 165 F CA -0.409 57.574 58.000 -0.028 0.000 1.139 165 F CB 1.250 40.269 39.000 0.033 0.000 1.120 165 F HN 0.625 nan 8.300 nan 0.000 0.493 166 K N 2.819 123.294 120.400 0.126 0.000 2.113 166 K HA -0.130 4.194 4.320 0.006 0.000 0.208 166 K C 2.126 178.762 176.600 0.060 0.000 1.047 166 K CA 1.671 57.982 56.287 0.041 0.000 0.928 166 K CB -1.269 31.257 32.500 0.043 0.000 0.716 166 K HN 0.777 nan 8.250 nan 0.000 0.446 167 A N 0.305 123.194 122.820 0.115 0.000 1.851 167 A HA -0.102 4.222 4.320 0.006 0.000 0.216 167 A C 2.705 180.338 177.584 0.082 0.000 1.195 167 A CA 3.203 55.283 52.037 0.073 0.000 0.622 167 A CB -1.198 17.823 19.000 0.035 0.000 0.831 167 A HN 0.834 nan 8.150 nan 0.000 0.444 168 Q N -1.501 118.390 119.800 0.151 0.000 2.167 168 Q HA 0.233 4.577 4.340 0.006 0.000 0.202 168 Q C 2.367 178.494 176.000 0.211 0.000 0.970 168 Q CA 2.191 58.131 55.803 0.228 0.000 0.855 168 Q CB -1.599 27.363 28.738 0.374 0.000 0.911 168 Q HN 1.449 nan 8.270 nan 0.000 0.438 169 L N -0.456 120.767 121.223 0.001 0.000 2.418 169 L HA 0.435 4.779 4.340 0.006 0.000 0.218 169 L C 2.373 179.153 176.870 -0.150 0.000 1.125 169 L CA 2.177 56.833 54.840 -0.308 0.000 0.835 169 L CB -1.577 40.188 42.059 -0.489 0.000 0.953 169 L HN 0.776 nan 8.230 nan 0.000 0.454 170 E N 0.323 120.491 120.200 -0.053 0.000 2.075 170 E HA -0.015 4.339 4.350 0.006 0.000 0.190 170 E C 2.533 179.135 176.600 0.002 0.000 0.969 170 E CA 1.734 58.117 56.400 -0.030 0.000 0.815 170 E CB -0.902 28.790 29.700 -0.014 0.000 0.776 170 E HN 0.791 nan 8.360 nan 0.000 0.457 171 K N 0.295 120.714 120.400 0.031 0.000 2.218 171 K HA 0.296 4.620 4.320 0.006 0.000 0.205 171 K C 2.247 178.881 176.600 0.058 0.000 1.046 171 K CA 1.896 58.209 56.287 0.044 0.000 0.933 171 K CB -0.718 31.816 32.500 0.057 0.000 0.728 171 K HN 0.924 nan 8.250 nan 0.000 0.454 172 A N -0.856 122.015 122.820 0.085 0.000 2.430 172 A HA 0.511 4.834 4.320 0.006 0.000 0.243 172 A C 1.747 179.359 177.584 0.046 0.000 1.254 172 A CA 0.815 52.916 52.037 0.107 0.000 0.914 172 A CB -0.537 18.623 19.000 0.265 0.000 0.998 172 A HN 1.492 nan 8.150 nan 0.000 0.515 173 G N -1.186 107.614 108.800 -0.000 0.000 2.390 173 G HA2 -0.109 3.855 3.960 0.006 0.000 0.299 173 G HA3 -0.109 3.855 3.960 0.006 0.000 0.299 173 G C 0.760 175.631 174.900 -0.047 0.000 1.002 173 G CA 0.759 45.843 45.100 -0.027 0.000 0.979 173 G HN 1.504 nan 8.290 nan 0.000 0.513 174 V N -2.140 117.714 119.914 -0.101 0.000 3.633 174 V HA 0.576 4.700 4.120 0.006 0.000 0.283 174 V C 2.098 178.093 176.094 -0.164 0.000 1.305 174 V CA 2.061 64.282 62.300 -0.132 0.000 1.153 174 V CB -0.864 30.835 31.823 -0.207 0.000 0.950 174 V HN 0.941 nan 8.190 nan 0.000 0.432 175 E N -0.079 120.032 120.200 -0.148 0.000 2.108 175 E HA -0.423 3.931 4.350 0.006 0.000 0.203 175 E C 1.996 178.527 176.600 -0.115 0.000 1.022 175 E CA 3.198 59.515 56.400 -0.138 0.000 0.823 175 E CB -1.503 28.136 29.700 -0.102 0.000 0.744 175 E HN 1.371 nan 8.360 nan 0.000 0.456 176 H N -1.626 117.394 119.070 -0.083 0.000 2.462 176 H HA 0.279 4.839 4.556 0.006 0.000 0.292 176 H C 2.491 177.781 175.328 -0.064 0.000 1.049 176 H CA 2.890 58.900 56.048 -0.064 0.000 1.334 176 H CB -0.859 28.878 29.762 -0.042 0.000 1.404 176 H HN 0.827 nan 8.280 nan 0.000 0.544 177 Q N 0.283 120.039 119.800 -0.072 0.000 2.049 177 Q HA 0.166 4.509 4.340 0.006 0.000 0.198 177 Q C 2.588 178.541 176.000 -0.078 0.000 0.971 177 Q CA 1.390 57.157 55.803 -0.060 0.000 0.833 177 Q CB -0.716 27.993 28.738 -0.048 0.000 0.896 177 Q HN 0.669 nan 8.270 nan 0.000 0.434 178 L N 1.116 122.265 121.223 -0.125 0.000 2.043 178 L HA -0.160 4.184 4.340 0.006 0.000 0.212 178 L C 2.793 179.572 176.870 -0.152 0.000 1.075 178 L CA 3.117 57.865 54.840 -0.152 0.000 0.752 178 L CB -1.126 40.806 42.059 -0.213 0.000 0.891 178 L HN 0.543 nan 8.230 nan 0.000 0.432 179 R N -0.267 120.151 120.500 -0.136 0.000 2.105 179 R HA -0.123 4.221 4.340 0.006 0.000 0.239 179 R C 2.376 178.628 176.300 -0.079 0.000 1.135 179 R CA 2.354 58.383 56.100 -0.120 0.000 0.967 179 R CB -1.910 28.338 30.300 -0.087 0.000 0.861 179 R HN 0.596 nan 8.270 nan 0.000 0.442 180 R N 0.969 121.436 120.500 -0.055 0.000 2.073 180 R HA 0.015 4.359 4.340 0.006 0.000 0.229 180 R C 2.111 178.399 176.300 -0.020 0.000 1.120 180 R CA 1.755 57.841 56.100 -0.024 0.000 0.967 180 R CB -0.990 29.305 30.300 -0.008 0.000 0.862 180 R HN 0.844 nan 8.270 nan 0.000 0.436 181 E N 0.347 120.531 120.200 -0.027 0.000 2.038 181 E HA -0.150 4.204 4.350 0.006 0.000 0.195 181 E C 2.005 178.564 176.600 -0.067 0.000 1.000 181 E CA 1.771 58.166 56.400 -0.009 0.000 0.803 181 E CB -0.149 29.552 29.700 0.002 0.000 0.750 181 E HN 0.303 nan 8.360 nan 0.000 0.448 182 V N 1.173 121.024 119.914 -0.105 0.000 2.295 182 V HA -0.268 3.855 4.120 0.006 0.000 0.246 182 V C 2.780 178.828 176.094 -0.078 0.000 1.049 182 V CA 2.653 64.873 62.300 -0.132 0.000 1.024 182 V CB -1.261 30.402 31.823 -0.266 0.000 0.648 182 V HN 0.579 nan 8.190 nan 0.000 0.447 183 E N -0.081 120.098 120.200 -0.036 0.000 2.051 183 E HA -0.214 4.139 4.350 0.006 0.000 0.192 183 E C 1.984 178.650 176.600 0.111 0.000 0.991 183 E CA 1.860 58.300 56.400 0.066 0.000 0.799 183 E CB -0.524 29.215 29.700 0.065 0.000 0.748 183 E HN 0.642 nan 8.360 nan 0.000 0.449 184 I N -0.093 120.481 120.570 0.007 0.000 2.133 184 I HA -0.234 3.940 4.170 0.006 0.000 0.238 184 I C 3.069 179.071 176.117 -0.190 0.000 1.074 184 I CA 1.667 62.938 61.300 -0.049 0.000 1.342 184 I CB -0.233 37.727 38.000 -0.065 0.000 1.053 184 I HN 0.344 nan 8.210 nan 0.000 0.404 185 Q N 0.589 120.186 119.800 -0.339 0.000 2.226 185 Q HA -0.190 4.154 4.340 0.006 0.000 0.204 185 Q C 2.273 178.134 176.000 -0.233 0.000 0.975 185 Q CA 1.899 57.422 55.803 -0.466 0.000 0.866 185 Q CB 0.054 28.551 28.738 -0.402 0.000 0.915 185 Q HN 0.592 nan 8.270 nan 0.000 0.440 186 S N -1.508 114.090 115.700 -0.170 0.000 2.423 186 S HA -0.146 4.328 4.470 0.006 0.000 0.231 186 S C 1.104 175.563 174.600 -0.235 0.000 1.014 186 S CA 1.189 59.275 58.200 -0.189 0.000 0.965 186 S CB -0.274 62.792 63.200 -0.225 0.000 0.785 186 S HN 0.530 nan 8.310 nan 0.000 0.495 187 H N -0.386 118.671 119.070 -0.021 0.000 2.592 187 H HA 0.463 5.023 4.556 0.006 0.000 0.265 187 H C -0.385 174.972 175.328 0.049 0.000 0.955 187 H CA -0.430 55.629 56.048 0.018 0.000 1.175 187 H CB 0.172 29.941 29.762 0.012 0.000 1.433 187 H HN 0.221 nan 8.280 nan 0.000 0.537 188 L N 1.242 122.529 121.223 0.107 0.000 2.371 188 L HA 0.469 4.813 4.340 0.006 0.000 0.272 188 L C 0.710 177.675 176.870 0.157 0.000 1.124 188 L CA 0.269 55.224 54.840 0.192 0.000 0.816 188 L CB 0.688 42.816 42.059 0.116 0.000 1.129 188 L HN 0.225 nan 8.230 nan 0.000 0.448 189 R N 2.866 123.492 120.500 0.210 0.000 2.521 189 R HA 0.577 4.921 4.340 0.006 0.000 0.295 189 R C -1.301 174.909 176.300 -0.150 0.000 1.183 189 R CA -0.674 55.460 56.100 0.056 0.000 0.957 189 R CB 0.599 30.954 30.300 0.092 0.000 1.171 189 R HN 0.779 nan 8.270 nan 0.000 0.494 190 H N 3.102 122.014 119.070 -0.263 0.000 3.046 190 H HA 0.397 4.957 4.556 0.006 0.000 0.363 190 H C -2.391 172.845 175.328 -0.154 0.000 1.203 190 H CA -1.649 54.186 56.048 -0.356 0.000 1.169 190 H CB 3.028 32.433 29.762 -0.595 0.000 1.851 190 H HN 0.281 nan 8.280 nan 0.000 0.546 191 P HA 0.001 nan 4.420 nan 0.000 0.220 191 P C 0.072 177.422 177.300 0.083 0.000 1.148 191 P CA 1.183 64.240 63.100 -0.071 0.000 0.803 191 P CB 0.341 31.945 31.700 -0.160 0.000 0.782 192 N N -1.097 117.784 118.700 0.303 0.000 2.238 192 N HA 0.210 4.953 4.740 0.006 0.000 0.222 192 N C -0.147 175.427 175.510 0.107 0.000 1.133 192 N CA -0.094 53.066 53.050 0.182 0.000 0.854 192 N CB 0.339 38.934 38.487 0.180 0.000 1.041 192 N HN 0.120 nan 8.380 nan 0.000 0.510 193 I N 1.038 121.686 120.570 0.131 0.000 2.498 193 I HA 0.243 4.416 4.170 0.006 0.000 0.290 193 I C -0.797 175.383 176.117 0.104 0.000 1.032 193 I CA -1.117 60.268 61.300 0.141 0.000 1.073 193 I CB 2.201 40.310 38.000 0.183 0.000 1.251 193 I HN -0.093 nan 8.210 nan 0.000 0.426 194 L N 6.655 127.947 121.223 0.115 0.000 2.418 194 L HA 0.227 4.571 4.340 0.006 0.000 0.274 194 L C 0.557 177.408 176.870 -0.032 0.000 1.135 194 L CA 0.110 54.972 54.840 0.036 0.000 0.870 194 L CB 0.024 42.107 42.059 0.041 0.000 1.154 194 L HN 0.448 nan 8.230 nan 0.000 0.462 195 R N 4.123 124.553 120.500 -0.117 0.000 2.570 195 R HA 0.129 4.472 4.340 0.006 0.000 0.277 195 R C -0.688 175.369 176.300 -0.404 0.000 1.039 195 R CA -0.388 55.562 56.100 -0.250 0.000 1.065 195 R CB 0.331 30.440 30.300 -0.318 0.000 0.964 195 R HN 0.477 nan 8.270 nan 0.000 0.428 196 L N 3.946 124.994 121.223 -0.292 0.000 2.287 196 L HA 0.214 4.558 4.340 0.006 0.000 0.287 196 L C -0.095 176.672 176.870 -0.172 0.000 1.022 196 L CA -0.120 54.568 54.840 -0.252 0.000 0.814 196 L CB 0.986 42.971 42.059 -0.124 0.000 1.217 196 L HN 0.471 nan 8.230 nan 0.000 0.420 197 Y N 3.900 124.217 120.300 0.027 0.000 2.301 197 Y HA 0.522 5.076 4.550 0.006 0.000 0.295 197 Y C 1.485 177.440 175.900 0.091 0.000 1.119 197 Y CA 0.183 58.301 58.100 0.030 0.000 1.162 197 Y CB -0.275 38.170 38.460 -0.025 0.000 1.046 197 Y HN 0.664 nan 8.280 nan 0.000 0.538 198 G N -2.165 106.796 108.800 0.268 0.000 2.494 198 G HA2 0.460 4.424 3.960 0.006 0.000 0.308 198 G HA3 0.460 4.424 3.960 0.006 0.000 0.308 198 G C -1.950 173.166 174.900 0.360 0.000 1.263 198 G CA -0.116 45.182 45.100 0.330 0.000 0.840 198 G HN 0.127 nan 8.290 nan 0.000 0.479 199 Y N -1.636 118.842 120.300 0.296 0.000 2.818 199 Y HA 0.807 5.360 4.550 0.004 0.000 0.341 199 Y C -1.344 174.839 175.900 0.470 0.000 1.283 199 Y CA -1.436 56.792 58.100 0.213 0.000 1.075 199 Y CB 0.995 39.507 38.460 0.087 0.000 1.370 199 Y HN 1.719 nan 8.280 nan 0.000 0.448 200 F N -1.348 118.778 119.950 0.293 0.000 3.265 200 F HA 0.750 5.280 4.527 0.004 0.000 0.328 200 F C -1.634 174.499 175.800 0.554 0.000 1.117 200 F CA -0.699 57.415 58.000 0.190 0.000 0.850 200 F CB 0.916 40.012 39.000 0.161 0.000 1.470 200 F HN 1.077 nan 8.300 nan 0.000 0.473 201 H N -1.710 117.721 119.070 0.602 0.000 3.014 201 H HA 0.713 5.271 4.556 0.004 0.000 0.337 201 H C -1.789 173.824 175.328 0.475 0.000 1.320 201 H CA -0.416 55.929 56.048 0.496 0.000 1.128 201 H CB 1.979 31.901 29.762 0.267 0.000 1.862 201 H HN 0.766 nan 8.280 nan 0.000 0.536 202 D N 0.858 121.518 120.400 0.435 0.000 2.876 202 D HA 0.442 5.086 4.640 0.006 0.000 0.197 202 D C 1.386 177.851 176.300 0.274 0.000 1.304 202 D CA -0.019 54.141 54.000 0.267 0.000 1.152 202 D CB -0.313 40.676 40.800 0.315 0.000 1.169 202 D HN 0.632 nan 8.370 nan 0.000 0.567 203 A N -0.208 122.746 122.820 0.224 0.000 1.831 203 A HA 0.024 4.348 4.320 0.006 0.000 0.213 203 A C 2.174 179.876 177.584 0.197 0.000 1.223 203 A CA 3.029 55.180 52.037 0.190 0.000 0.604 203 A CB -1.573 17.515 19.000 0.147 0.000 0.878 203 A HN 0.662 nan 8.150 nan 0.000 0.450 204 T N -2.771 111.907 114.554 0.206 0.000 2.942 204 T HA 0.376 4.729 4.350 0.006 0.000 0.265 204 T C 1.026 175.848 174.700 0.203 0.000 1.062 204 T CA 1.291 63.525 62.100 0.224 0.000 1.139 204 T CB -0.444 68.598 68.868 0.289 0.000 0.883 204 T HN 0.771 nan 8.240 nan 0.000 0.468 205 R N 0.197 120.753 120.500 0.093 0.000 2.867 205 R HA 0.826 5.170 4.340 0.006 0.000 0.268 205 R C -1.090 175.034 176.300 -0.293 0.000 1.014 205 R CA -0.745 55.222 56.100 -0.220 0.000 0.946 205 R CB 1.027 30.975 30.300 -0.587 0.000 1.208 205 R HN 0.196 nan 8.270 nan 0.000 0.477 206 V N 0.885 120.515 119.914 -0.473 0.000 2.667 206 V HA 0.673 4.796 4.120 0.006 0.000 0.308 206 V C -1.255 174.408 176.094 -0.718 0.000 1.048 206 V CA -0.918 61.163 62.300 -0.365 0.000 0.928 206 V CB 1.629 33.330 31.823 -0.204 0.000 1.004 206 V HN 0.797 nan 8.190 nan 0.000 0.444 207 Y N 3.510 123.633 120.300 -0.295 0.000 2.331 207 Y HA 0.600 5.153 4.550 0.005 0.000 0.334 207 Y C -0.098 175.574 175.900 -0.380 0.000 0.960 207 Y CA -0.657 57.127 58.100 -0.527 0.000 1.130 207 Y CB 1.498 39.216 38.460 -1.237 0.000 1.164 207 Y HN 0.361 nan 8.280 nan 0.000 0.458 208 L N 5.176 126.329 121.223 -0.116 0.000 2.307 208 L HA 0.517 4.861 4.340 0.006 0.000 0.282 208 L C -0.452 176.376 176.870 -0.069 0.000 1.051 208 L CA -0.686 54.122 54.840 -0.053 0.000 0.804 208 L CB 1.409 43.435 42.059 -0.055 0.000 1.197 208 L HN 0.603 nan 8.230 nan 0.000 0.431 209 I N 4.828 125.379 120.570 -0.031 0.000 2.330 209 I HA 0.332 4.506 4.170 0.006 0.000 0.286 209 I C -0.307 175.814 176.117 0.005 0.000 1.025 209 I CA -0.115 61.152 61.300 -0.056 0.000 1.197 209 I CB 1.024 38.966 38.000 -0.096 0.000 1.358 209 I HN 0.379 nan 8.210 nan 0.000 0.467 210 L N 5.270 126.488 121.223 -0.008 0.000 2.330 210 L HA 0.414 4.758 4.340 0.006 0.000 0.271 210 L C 0.518 177.371 176.870 -0.029 0.000 1.013 210 L CA -0.737 54.047 54.840 -0.093 0.000 0.816 210 L CB 1.822 43.854 42.059 -0.045 0.000 1.287 210 L HN 0.552 nan 8.230 nan 0.000 0.435 211 E N 1.270 121.301 120.200 -0.282 0.000 2.452 211 E HA -0.107 4.246 4.350 0.006 0.000 0.261 211 E C -1.499 175.199 176.600 0.163 0.000 0.987 211 E CA -0.133 56.288 56.400 0.034 0.000 0.926 211 E CB 0.598 30.248 29.700 -0.083 0.000 0.934 211 E HN 0.381 nan 8.360 nan 0.000 0.452 212 Y N 3.340 123.710 120.300 0.116 0.000 2.313 212 Y HA 0.461 5.014 4.550 0.006 0.000 0.332 212 Y C -0.909 175.010 175.900 0.031 0.000 1.071 212 Y CA -0.944 57.190 58.100 0.055 0.000 1.169 212 Y CB 1.171 39.660 38.460 0.049 0.000 1.192 212 Y HN 0.468 nan 8.280 nan 0.000 0.487 213 A N 8.818 131.360 122.820 -0.462 0.000 2.316 213 A HA 0.477 4.801 4.320 0.006 0.000 0.324 213 A C -2.214 174.952 177.584 -0.697 0.000 1.375 213 A CA -1.699 50.056 52.037 -0.470 0.000 0.882 213 A CB 0.440 19.319 19.000 -0.201 0.000 1.152 213 A HN 0.717 nan 8.150 nan 0.000 0.512 214 P HA -0.108 nan 4.420 nan 0.000 0.219 214 P C 0.706 177.876 177.300 -0.216 0.000 1.146 214 P CA 1.061 63.801 63.100 -0.599 0.000 0.808 214 P CB 0.169 31.681 31.700 -0.314 0.000 0.779 215 L N -2.310 118.811 121.223 -0.170 0.000 2.741 215 L HA 0.368 4.712 4.340 0.006 0.000 0.237 215 L C 1.179 178.017 176.870 -0.054 0.000 1.178 215 L CA -0.150 54.642 54.840 -0.079 0.000 0.973 215 L CB -0.877 41.145 42.059 -0.062 0.000 1.255 215 L HN 0.080 nan 8.230 nan 0.000 0.498 216 G N 1.059 109.820 108.800 -0.065 0.000 2.642 216 G HA2 -0.271 3.693 3.960 0.006 0.000 0.231 216 G HA3 -0.271 3.693 3.960 0.006 0.000 0.231 216 G C 0.049 174.936 174.900 -0.022 0.000 1.338 216 G CA -0.208 44.879 45.100 -0.022 0.000 0.883 216 G HN 0.311 nan 8.290 nan 0.000 0.570 217 T N -2.340 112.224 114.554 0.017 0.000 2.899 217 T HA 0.571 4.924 4.350 0.006 0.000 0.284 217 T C 1.555 176.287 174.700 0.054 0.000 1.004 217 T CA 0.258 62.376 62.100 0.031 0.000 1.043 217 T CB 1.709 70.618 68.868 0.068 0.000 1.013 217 T HN 1.288 nan 8.240 nan 0.000 0.518 218 V N 1.285 121.215 119.914 0.027 0.000 2.515 218 V HA -0.089 4.035 4.120 0.006 0.000 0.250 218 V C 2.056 178.260 176.094 0.183 0.000 1.058 218 V CA 1.572 63.896 62.300 0.040 0.000 1.064 218 V CB -1.380 30.399 31.823 -0.073 0.000 0.675 218 V HN 0.923 nan 8.190 nan 0.000 0.461 219 Y N 2.086 122.421 120.300 0.059 0.000 2.081 219 Y HA -0.364 4.190 4.550 0.007 0.000 0.280 219 Y C 2.670 178.605 175.900 0.059 0.000 1.163 219 Y CA 3.072 61.209 58.100 0.062 0.000 1.135 219 Y CB -0.475 38.005 38.460 0.033 0.000 0.970 219 Y HN 0.179 nan 8.280 nan 0.000 0.498 220 R N 0.385 121.078 120.500 0.321 0.000 2.115 220 R HA -0.092 4.252 4.340 0.006 0.000 0.230 220 R C 2.027 178.393 176.300 0.109 0.000 1.111 220 R CA 1.659 57.877 56.100 0.198 0.000 0.976 220 R CB -1.375 29.031 30.300 0.176 0.000 0.870 220 R HN 0.525 nan 8.270 nan 0.000 0.445 221 E N 0.140 120.424 120.200 0.141 0.000 2.110 221 E HA -0.105 4.249 4.350 0.006 0.000 0.193 221 E C 1.816 178.564 176.600 0.246 0.000 0.988 221 E CA 1.202 57.720 56.400 0.196 0.000 0.804 221 E CB -0.195 29.646 29.700 0.236 0.000 0.745 221 E HN 0.404 nan 8.360 nan 0.000 0.458 222 L N 0.487 121.775 121.223 0.107 0.000 2.131 222 L HA -0.030 4.314 4.340 0.006 0.000 0.206 222 L C 2.106 178.883 176.870 -0.156 0.000 1.087 222 L CA 1.671 56.407 54.840 -0.173 0.000 0.767 222 L CB -0.532 41.348 42.059 -0.298 0.000 0.917 222 L HN 0.166 nan 8.230 nan 0.000 0.441 223 Q N -0.500 119.206 119.800 -0.156 0.000 2.124 223 Q HA -0.247 4.097 4.340 0.006 0.000 0.202 223 Q C 2.300 178.278 176.000 -0.038 0.000 0.977 223 Q CA 2.357 58.087 55.803 -0.121 0.000 0.850 223 Q CB -0.087 28.592 28.738 -0.097 0.000 0.901 223 Q HN 0.628 nan 8.270 nan 0.000 0.429 224 K N 0.736 121.140 120.400 0.007 0.000 2.007 224 K HA -0.032 4.291 4.320 0.006 0.000 0.206 224 K C 1.647 178.265 176.600 0.031 0.000 1.047 224 K CA 1.148 57.453 56.287 0.029 0.000 0.937 224 K CB -0.757 31.773 32.500 0.050 0.000 0.718 224 K HN 0.189 nan 8.250 nan 0.000 0.438 225 L N -0.147 121.113 121.223 0.062 0.000 2.509 225 L HA 0.075 4.418 4.340 0.006 0.000 0.222 225 L C 1.344 178.222 176.870 0.013 0.000 1.123 225 L CA 0.561 55.444 54.840 0.070 0.000 0.856 225 L CB 0.010 42.179 42.059 0.184 0.000 0.985 225 L HN 0.475 nan 8.230 nan 0.000 0.456 226 S N -0.769 114.906 115.700 -0.041 0.000 1.480 226 S HA -0.243 4.230 4.470 0.006 0.000 0.244 226 S C 0.519 175.046 174.600 -0.122 0.000 0.702 226 S CA 1.791 59.945 58.200 -0.076 0.000 1.288 226 S CB -0.468 62.700 63.200 -0.054 0.000 1.411 226 S HN 0.486 nan 8.310 nan 0.000 0.505 227 K N 0.089 120.436 120.400 -0.087 0.000 2.400 227 K HA 0.684 5.008 4.320 0.006 0.000 0.246 227 K C -1.265 175.368 176.600 0.055 0.000 0.995 227 K CA -0.689 55.547 56.287 -0.085 0.000 0.840 227 K CB 1.042 33.507 32.500 -0.058 0.000 1.293 227 K HN 0.097 nan 8.250 nan 0.000 0.445 228 F N 1.344 121.322 119.950 0.045 0.000 2.470 228 F HA 0.189 4.719 4.527 0.006 0.000 0.329 228 F C 0.550 176.362 175.800 0.019 0.000 1.072 228 F CA -1.845 56.160 58.000 0.007 0.000 0.989 228 F CB 0.950 39.947 39.000 -0.006 0.000 1.193 228 F HN 0.582 nan 8.300 nan 0.000 0.481 229 D N -0.369 120.132 120.400 0.169 0.000 2.377 229 D HA 0.106 4.750 4.640 0.006 0.000 0.245 229 D C 0.504 176.865 176.300 0.103 0.000 1.196 229 D CA -0.267 53.787 54.000 0.090 0.000 0.962 229 D CB 0.529 41.334 40.800 0.008 0.000 1.127 229 D HN 0.609 nan 8.370 nan 0.000 0.471 230 E N -0.743 119.517 120.200 0.101 0.000 2.338 230 E HA -0.202 4.152 4.350 0.006 0.000 0.197 230 E C 2.107 178.637 176.600 -0.116 0.000 1.007 230 E CA 1.260 57.729 56.400 0.116 0.000 0.849 230 E CB -0.176 29.617 29.700 0.155 0.000 0.774 230 E HN 0.681 nan 8.360 nan 0.000 0.506 231 Q N 1.255 120.970 119.800 -0.141 0.000 2.204 231 Q HA -0.030 4.314 4.340 0.006 0.000 0.198 231 Q C 1.856 177.696 176.000 -0.267 0.000 0.946 231 Q CA 1.088 56.761 55.803 -0.217 0.000 0.859 231 Q CB -0.453 28.175 28.738 -0.182 0.000 0.946 231 Q HN 0.125 nan 8.270 nan 0.000 0.474 232 R N -0.176 120.144 120.500 -0.300 0.000 2.066 232 R HA -0.107 4.236 4.340 0.006 0.000 0.232 232 R C 2.422 178.377 176.300 -0.574 0.000 1.131 232 R CA 2.050 57.806 56.100 -0.574 0.000 0.955 232 R CB -0.475 29.421 30.300 -0.673 0.000 0.851 232 R HN 0.537 nan 8.270 nan 0.000 0.432 233 T N 0.877 115.351 114.554 -0.133 0.000 2.580 233 T HA -0.202 4.152 4.350 0.006 0.000 0.265 233 T C 1.865 176.689 174.700 0.206 0.000 1.063 233 T CA 1.716 63.958 62.100 0.236 0.000 1.170 233 T CB -0.543 68.632 68.868 0.512 0.000 0.863 233 T HN 0.478 nan 8.240 nan 0.000 0.418 234 A N 1.167 124.003 122.820 0.027 0.000 1.948 234 A HA -0.201 4.123 4.320 0.006 0.000 0.220 234 A C 2.548 180.107 177.584 -0.042 0.000 1.177 234 A CA 2.404 54.384 52.037 -0.096 0.000 0.636 234 A CB -1.375 17.336 19.000 -0.481 0.000 0.815 234 A HN 0.531 nan 8.150 nan 0.000 0.449 235 T N -1.240 113.234 114.554 -0.133 0.000 2.737 235 T HA -0.117 4.237 4.350 0.006 0.000 0.265 235 T C 1.789 176.511 174.700 0.036 0.000 1.038 235 T CA 1.604 63.635 62.100 -0.116 0.000 1.144 235 T CB -0.428 68.289 68.868 -0.251 0.000 0.866 235 T HN 0.506 nan 8.240 nan 0.000 0.434 236 Y N 1.283 121.581 120.300 -0.004 0.000 2.128 236 Y HA -0.052 4.503 4.550 0.007 0.000 0.284 236 Y C 2.468 178.465 175.900 0.162 0.000 1.154 236 Y CA -0.320 57.813 58.100 0.055 0.000 1.149 236 Y CB -0.966 37.499 38.460 0.009 0.000 0.976 236 Y HN 0.145 nan 8.280 nan 0.000 0.505 237 I N -0.383 120.419 120.570 0.388 0.000 2.163 237 I HA -0.301 3.873 4.170 0.006 0.000 0.243 237 I C 2.192 178.419 176.117 0.183 0.000 1.085 237 I CA 1.761 63.235 61.300 0.290 0.000 1.347 237 I CB -1.655 36.528 38.000 0.304 0.000 1.044 237 I HN 0.208 nan 8.210 nan 0.000 0.408 238 T N 0.875 115.517 114.554 0.146 0.000 2.607 238 T HA -0.224 4.130 4.350 0.006 0.000 0.267 238 T C 1.783 176.544 174.700 0.102 0.000 1.049 238 T CA 1.758 63.919 62.100 0.102 0.000 1.162 238 T CB -0.330 68.574 68.868 0.060 0.000 0.863 238 T HN 0.431 nan 8.240 nan 0.000 0.424 239 E N 0.488 120.758 120.200 0.117 0.000 2.085 239 E HA -0.116 4.238 4.350 0.006 0.000 0.194 239 E C 2.160 178.809 176.600 0.082 0.000 0.994 239 E CA 0.722 57.188 56.400 0.111 0.000 0.801 239 E CB -0.248 29.527 29.700 0.126 0.000 0.743 239 E HN 0.159 nan 8.360 nan 0.000 0.453 240 L N 1.089 122.366 121.223 0.089 0.000 2.017 240 L HA -0.114 4.230 4.340 0.006 0.000 0.208 240 L C 2.254 179.124 176.870 0.000 0.000 1.073 240 L CA 2.025 56.886 54.840 0.036 0.000 0.745 240 L CB -1.096 41.012 42.059 0.082 0.000 0.894 240 L HN 0.058 nan 8.230 nan 0.000 0.432 241 A N -0.466 122.378 122.820 0.039 0.000 1.883 241 A HA -0.283 4.040 4.320 0.006 0.000 0.217 241 A C 2.088 179.672 177.584 -0.000 0.000 1.186 241 A CA 2.167 54.217 52.037 0.023 0.000 0.624 241 A CB -1.000 18.038 19.000 0.064 0.000 0.822 241 A HN 0.662 nan 8.150 nan 0.000 0.444 242 N N 0.131 118.852 118.700 0.035 0.000 2.018 242 N HA -0.155 4.589 4.740 0.006 0.000 0.196 242 N C 2.041 177.497 175.510 -0.090 0.000 1.043 242 N CA 1.470 54.557 53.050 0.061 0.000 0.856 242 N CB -0.357 38.226 38.487 0.160 0.000 1.042 242 N HN 0.490 nan 8.380 nan 0.000 0.423 243 A N 1.251 123.921 122.820 -0.250 0.000 1.903 243 A HA -0.192 4.132 4.320 0.006 0.000 0.219 243 A C 2.194 179.640 177.584 -0.231 0.000 1.191 243 A CA 1.460 53.192 52.037 -0.509 0.000 0.638 243 A CB -0.966 17.870 19.000 -0.273 0.000 0.823 243 A HN 0.241 nan 8.150 nan 0.000 0.451 244 L N -1.173 119.941 121.223 -0.183 0.000 2.109 244 L HA -0.112 4.232 4.340 0.006 0.000 0.207 244 L C 2.894 179.539 176.870 -0.375 0.000 1.086 244 L CA 1.300 55.969 54.840 -0.286 0.000 0.760 244 L CB -0.380 41.502 42.059 -0.296 0.000 0.910 244 L HN 0.496 nan 8.230 nan 0.000 0.437 245 S N -0.835 114.765 115.700 -0.167 0.000 2.382 245 S HA -0.265 4.209 4.470 0.006 0.000 0.228 245 S C 2.020 176.642 174.600 0.037 0.000 1.027 245 S CA 1.332 59.502 58.200 -0.049 0.000 0.991 245 S CB -0.290 62.937 63.200 0.044 0.000 0.823 245 S HN 0.493 nan 8.310 nan 0.000 0.469 246 Y N 1.292 121.549 120.300 -0.073 0.000 2.133 246 Y HA -0.157 4.396 4.550 0.006 0.000 0.287 246 Y C 2.627 178.536 175.900 0.016 0.000 1.134 246 Y CA 1.615 59.713 58.100 -0.003 0.000 1.133 246 Y CB -1.030 37.438 38.460 0.014 0.000 0.987 246 Y HN 0.364 nan 8.280 nan 0.000 0.502 247 C N 0.623 119.970 119.300 0.078 0.000 2.385 247 C HA -0.284 4.180 4.460 0.006 0.000 0.275 247 C C 2.570 177.613 174.990 0.088 0.000 1.207 247 C CA 1.992 61.054 59.018 0.073 0.000 1.760 247 C CB -1.712 26.130 27.740 0.169 0.000 2.051 247 C HN 0.685 nan 8.230 nan 0.000 0.467 248 H N 0.454 119.535 119.070 0.017 0.000 2.423 248 H HA -0.113 4.447 4.556 0.006 0.000 0.297 248 H C 2.450 177.762 175.328 -0.026 0.000 1.075 248 H CA 1.372 57.427 56.048 0.012 0.000 1.342 248 H CB -0.079 29.703 29.762 0.034 0.000 1.395 248 H HN 0.628 nan 8.280 nan 0.000 0.530 249 S N 0.593 116.332 115.700 0.064 0.000 2.447 249 S HA -0.106 4.368 4.470 0.006 0.000 0.233 249 S C 1.955 176.513 174.600 -0.070 0.000 1.006 249 S CA 1.173 59.367 58.200 -0.009 0.000 0.957 249 S CB -0.190 62.994 63.200 -0.027 0.000 0.773 249 S HN 0.481 nan 8.310 nan 0.000 0.507 250 K N 0.278 120.602 120.400 -0.127 0.000 2.410 250 K HA 0.627 4.950 4.320 0.006 0.000 0.200 250 K C 1.007 177.583 176.600 -0.039 0.000 1.023 250 K CA 0.543 56.759 56.287 -0.118 0.000 1.149 250 K CB -1.449 30.925 32.500 -0.211 0.000 0.859 250 K HN 1.150 nan 8.250 nan 0.000 0.514 251 R N -1.102 119.399 120.500 0.002 0.000 3.336 251 R HA -0.081 4.263 4.340 0.006 0.000 0.260 251 R C -0.123 176.201 176.300 0.041 0.000 1.032 251 R CA 1.072 57.181 56.100 0.015 0.000 0.693 251 R CB -3.211 27.083 30.300 -0.010 0.000 1.134 251 R HN 0.692 nan 8.270 nan 0.000 0.433 252 V N 0.926 120.901 119.914 0.102 0.000 2.487 252 V HA 0.760 4.884 4.120 0.006 0.000 0.298 252 V C 0.347 176.587 176.094 0.243 0.000 1.028 252 V CA -0.688 61.703 62.300 0.152 0.000 0.860 252 V CB 2.071 34.000 31.823 0.177 0.000 0.991 252 V HN 0.496 nan 8.190 nan 0.000 0.427 253 I N 3.778 124.461 120.570 0.189 0.000 2.378 253 I HA 0.417 4.591 4.170 0.006 0.000 0.291 253 I C 1.181 177.418 176.117 0.200 0.000 0.992 253 I CA -0.606 60.819 61.300 0.208 0.000 1.154 253 I CB 1.457 39.520 38.000 0.106 0.000 1.315 253 I HN 0.696 nan 8.210 nan 0.000 0.448 254 H N 6.735 125.875 119.070 0.117 0.000 2.284 254 H HA 0.015 4.575 4.556 0.006 0.000 0.304 254 H C 1.031 176.354 175.328 -0.009 0.000 1.069 254 H CA 2.066 58.106 56.048 -0.013 0.000 1.327 254 H CB 0.454 30.122 29.762 -0.157 0.000 1.387 254 H HN 0.652 nan 8.280 nan 0.000 0.498 255 R N -1.056 119.531 120.500 0.144 0.000 3.769 255 R HA -0.182 4.161 4.340 0.006 0.000 0.443 255 R C -0.130 176.213 176.300 0.071 0.000 0.647 255 R CA 1.420 57.561 56.100 0.068 0.000 1.563 255 R CB -1.505 28.801 30.300 0.011 0.000 2.174 255 R HN 0.324 nan 8.270 nan 0.000 0.403 256 D N 0.850 121.322 120.400 0.120 0.000 3.008 256 D HA 0.327 4.971 4.640 0.006 0.000 0.312 256 D C -0.539 175.862 176.300 0.168 0.000 1.361 256 D CA -0.216 53.838 54.000 0.090 0.000 0.858 256 D CB 0.181 40.959 40.800 -0.036 0.000 1.098 256 D HN 0.188 nan 8.370 nan 0.000 0.482 257 I N 2.330 122.967 120.570 0.113 0.000 2.337 257 I HA 0.201 4.375 4.170 0.006 0.000 0.291 257 I C 0.309 176.266 176.117 -0.267 0.000 1.046 257 I CA 0.112 61.350 61.300 -0.103 0.000 1.324 257 I CB 0.266 38.201 38.000 -0.109 0.000 1.409 257 I HN 0.049 nan 8.210 nan 0.000 0.494 258 K N 5.437 125.615 120.400 -0.370 0.000 2.579 258 K HA 0.487 4.810 4.320 0.006 0.000 0.284 258 K C -2.854 173.566 176.600 -0.299 0.000 0.990 258 K CA -1.537 54.334 56.287 -0.693 0.000 0.880 258 K CB 1.278 33.181 32.500 -0.994 0.000 1.488 258 K HN -0.106 nan 8.250 nan 0.000 0.425 259 P HA -0.137 nan 4.420 nan 0.000 0.220 259 P C 0.164 177.536 177.300 0.121 0.000 1.148 259 P CA 1.285 64.451 63.100 0.109 0.000 0.803 259 P CB 0.131 31.989 31.700 0.264 0.000 0.782 260 E N -1.026 119.204 120.200 0.050 0.000 2.338 260 E HA -0.085 4.269 4.350 0.006 0.000 0.197 260 E C 1.108 177.665 176.600 -0.072 0.000 1.007 260 E CA 0.727 57.081 56.400 -0.077 0.000 0.849 260 E CB -0.704 28.857 29.700 -0.232 0.000 0.774 260 E HN 0.243 nan 8.360 nan 0.000 0.506 261 N N -0.021 118.634 118.700 -0.075 0.000 2.230 261 N HA 0.129 4.873 4.740 0.006 0.000 0.202 261 N C -0.702 174.754 175.510 -0.090 0.000 1.119 261 N CA 0.158 53.164 53.050 -0.074 0.000 0.851 261 N CB 0.571 39.016 38.487 -0.070 0.000 0.990 261 N HN 0.124 nan 8.380 nan 0.000 0.497 262 L N 1.315 122.495 121.223 -0.072 0.000 2.298 262 L HA 0.480 4.824 4.340 0.006 0.000 0.284 262 L C -0.097 176.723 176.870 -0.083 0.000 1.013 262 L CA -0.493 54.294 54.840 -0.089 0.000 0.824 262 L CB 1.606 43.614 42.059 -0.085 0.000 1.221 262 L HN -0.235 nan 8.230 nan 0.000 0.418 263 L N 3.739 124.910 121.223 -0.086 0.000 2.400 263 L HA 0.604 4.947 4.340 0.006 0.000 0.264 263 L C -0.436 176.366 176.870 -0.113 0.000 1.061 263 L CA -0.817 53.972 54.840 -0.084 0.000 0.799 263 L CB 1.681 43.700 42.059 -0.067 0.000 1.240 263 L HN 0.439 nan 8.230 nan 0.000 0.461 264 L N 0.397 121.554 121.223 -0.110 0.000 2.356 264 L HA 0.545 4.889 4.340 0.006 0.000 0.277 264 L C 0.452 177.254 176.870 -0.114 0.000 0.996 264 L CA -0.540 54.236 54.840 -0.106 0.000 0.822 264 L CB 1.678 43.683 42.059 -0.091 0.000 1.256 264 L HN 0.638 nan 8.230 nan 0.000 0.413 265 G N 0.242 108.989 108.800 -0.088 0.000 2.621 265 G HA2 0.199 4.163 3.960 0.006 0.000 0.271 265 G HA3 0.199 4.163 3.960 0.006 0.000 0.271 265 G C 1.035 175.879 174.900 -0.093 0.000 1.236 265 G CA 0.213 45.256 45.100 -0.094 0.000 0.958 265 G HN 0.743 nan 8.290 nan 0.000 0.512 266 S N -1.032 114.614 115.700 -0.090 0.000 2.419 266 S HA -0.043 4.430 4.470 0.006 0.000 0.235 266 S C 2.013 176.586 174.600 -0.046 0.000 1.019 266 S CA 1.555 59.712 58.200 -0.071 0.000 0.982 266 S CB -0.180 62.989 63.200 -0.052 0.000 0.789 266 S HN 1.076 nan 8.310 nan 0.000 0.490 267 A N 0.193 122.990 122.820 -0.039 0.000 2.345 267 A HA 0.619 4.943 4.320 0.006 0.000 0.225 267 A C 1.584 179.151 177.584 -0.029 0.000 1.243 267 A CA 0.351 52.369 52.037 -0.031 0.000 0.875 267 A CB -0.972 18.013 19.000 -0.025 0.000 0.929 267 A HN 1.551 nan 8.150 nan 0.000 0.502 268 G N 0.482 109.265 108.800 -0.029 0.000 2.143 268 G HA2 -0.253 3.711 3.960 0.006 0.000 0.248 268 G HA3 -0.253 3.711 3.960 0.006 0.000 0.248 268 G C -0.056 174.862 174.900 0.031 0.000 0.991 268 G CA 0.253 45.347 45.100 -0.010 0.000 0.689 268 G HN 0.914 nan 8.290 nan 0.000 0.522 269 E N 0.661 120.867 120.200 0.010 0.000 2.331 269 E HA 0.419 4.773 4.350 0.006 0.000 0.272 269 E C 0.468 177.071 176.600 0.004 0.000 1.036 269 E CA -0.911 55.508 56.400 0.032 0.000 0.864 269 E CB 1.707 31.416 29.700 0.015 0.000 1.035 269 E HN 0.609 nan 8.360 nan 0.000 0.408 270 L N 2.423 123.656 121.223 0.017 0.000 2.410 270 L HA 0.174 4.518 4.340 0.006 0.000 0.273 270 L C -0.378 176.467 176.870 -0.041 0.000 1.152 270 L CA 0.082 54.872 54.840 -0.084 0.000 0.855 270 L CB 0.263 42.259 42.059 -0.104 0.000 1.129 270 L HN 0.500 nan 8.230 nan 0.000 0.463 271 K N 6.875 127.236 120.400 -0.065 0.000 2.545 271 K HA 0.430 4.754 4.320 0.006 0.000 0.252 271 K C -0.973 175.602 176.600 -0.042 0.000 0.948 271 K CA -0.603 55.668 56.287 -0.027 0.000 0.827 271 K CB 1.921 34.412 32.500 -0.015 0.000 1.128 271 K HN 0.563 nan 8.250 nan 0.000 0.429 272 I N 3.017 123.563 120.570 -0.040 0.000 2.587 272 I HA 0.041 4.215 4.170 0.006 0.000 0.284 272 I C 0.509 176.640 176.117 0.023 0.000 1.134 272 I CA 0.253 61.490 61.300 -0.104 0.000 1.410 272 I CB 0.548 38.428 38.000 -0.199 0.000 1.392 272 I HN 0.667 nan 8.210 nan 0.000 0.545 273 A N 4.711 127.526 122.820 -0.009 0.000 2.389 273 A HA 0.539 4.863 4.320 0.006 0.000 0.293 273 A C -0.069 177.602 177.584 0.145 0.000 1.186 273 A CA -0.438 51.665 52.037 0.109 0.000 0.828 273 A CB 0.998 20.025 19.000 0.045 0.000 1.369 273 A HN 0.756 nan 8.150 nan 0.000 0.446 274 D N -1.548 118.981 120.400 0.214 0.000 3.133 274 D HA -0.154 4.490 4.640 0.006 0.000 0.239 274 D C -0.796 175.605 176.300 0.168 0.000 1.136 274 D CA 0.480 54.578 54.000 0.162 0.000 0.898 274 D CB -1.347 39.493 40.800 0.066 0.000 0.959 274 D HN 0.394 nan 8.370 nan 0.000 0.415 275 F N 0.699 120.677 119.950 0.047 0.000 2.743 275 F HA 0.274 4.805 4.527 0.005 0.000 0.298 275 F C 2.235 177.942 175.800 -0.156 0.000 1.287 275 F CA 0.457 58.407 58.000 -0.082 0.000 1.436 275 F CB -0.254 38.736 39.000 -0.016 0.000 1.099 275 F HN 0.342 nan 8.300 nan 0.000 0.516 276 G N 0.472 109.259 108.800 -0.021 0.000 2.631 276 G HA2 -0.338 3.626 3.960 0.006 0.000 0.219 276 G HA3 -0.338 3.626 3.960 0.006 0.000 0.219 276 G C 1.440 176.319 174.900 -0.034 0.000 1.214 276 G CA 1.007 46.102 45.100 -0.008 0.000 0.785 276 G HN 0.555 nan 8.290 nan 0.000 0.596 277 W N 1.183 122.428 121.300 -0.091 0.000 2.987 277 W HA 0.731 5.395 4.660 0.006 0.000 0.441 277 W C 1.006 177.464 176.519 -0.101 0.000 0.853 277 W CA -0.286 57.020 57.345 -0.065 0.000 2.222 277 W CB -0.726 28.712 29.460 -0.037 0.000 1.139 277 W HN 0.342 nan 8.180 nan 0.000 0.819 278 S N 1.038 116.662 115.700 -0.127 0.000 2.584 278 S HA 0.587 5.061 4.470 0.006 0.000 0.273 278 S C -0.454 174.165 174.600 0.032 0.000 1.311 278 S CA 0.216 58.377 58.200 -0.064 0.000 1.034 278 S CB 1.386 64.620 63.200 0.057 0.000 0.939 278 S HN 1.142 nan 8.310 nan 0.000 0.513 279 V N 3.409 123.358 119.914 0.058 0.000 2.777 279 V HA 0.607 4.730 4.120 0.006 0.000 0.306 279 V C 0.303 176.425 176.094 0.048 0.000 1.112 279 V CA -0.029 62.299 62.300 0.046 0.000 0.917 279 V CB 1.172 33.016 31.823 0.035 0.000 1.018 279 V HN 1.204 nan 8.190 nan 0.000 0.426 280 H N 3.873 122.962 119.070 0.031 0.000 3.775 280 H HA 0.821 5.381 4.556 0.006 0.000 0.200 280 H C 0.255 175.581 175.328 -0.003 0.000 1.655 280 H CA 0.725 56.785 56.048 0.019 0.000 1.359 280 H CB -0.086 29.680 29.762 0.008 0.000 1.643 280 H HN 1.436 nan 8.280 nan 0.000 0.706 293 L N 1.657 122.865 121.223 -0.024 0.000 2.492 293 L HA 0.113 4.456 4.340 0.006 0.000 0.223 293 L C 1.853 178.662 176.870 -0.102 0.000 1.132 293 L CA 0.614 55.376 54.840 -0.131 0.000 0.850 293 L CB -0.248 41.591 42.059 -0.366 0.000 0.966 293 L HN 0.244 nan 8.230 nan 0.000 0.454 294 D N 0.449 120.791 120.400 -0.095 0.000 2.172 294 D HA -0.232 4.412 4.640 0.006 0.000 0.196 294 D C 1.369 177.439 176.300 -0.384 0.000 0.999 294 D CA 1.900 55.728 54.000 -0.286 0.000 0.856 294 D CB 0.018 40.531 40.800 -0.478 0.000 0.934 294 D HN 0.413 nan 8.370 nan 0.000 0.453 295 Y N -0.443 119.907 120.300 0.083 0.000 2.467 295 Y HA 0.295 4.849 4.550 0.006 0.000 0.250 295 Y C 0.809 176.809 175.900 0.166 0.000 1.155 295 Y CA -0.335 57.843 58.100 0.130 0.000 1.249 295 Y CB 0.283 38.788 38.460 0.074 0.000 1.146 295 Y HN -0.201 nan 8.280 nan 0.000 0.524 296 L N 2.887 124.186 121.223 0.126 0.000 2.375 296 L HA 0.340 4.683 4.340 0.006 0.000 0.271 296 L C -2.280 174.356 176.870 -0.390 0.000 1.107 296 L CA -2.052 52.739 54.840 -0.081 0.000 0.806 296 L CB 0.813 42.780 42.059 -0.153 0.000 1.146 296 L HN -0.130 nan 8.230 nan 0.000 0.447 297 P HA 0.249 nan 4.420 nan 0.000 0.278 297 P C -2.266 174.371 177.300 -1.105 0.000 1.266 297 P CA -1.685 60.460 63.100 -1.592 0.000 0.807 297 P CB 0.158 31.184 31.700 -1.123 0.000 1.094 298 P HA -0.246 nan 4.420 nan 0.000 0.215 298 P C 1.538 178.479 177.300 -0.598 0.000 1.163 298 P CA 1.813 64.421 63.100 -0.819 0.000 0.894 298 P CB -0.329 30.832 31.700 -0.899 0.000 0.791 299 E N -0.482 119.380 120.200 -0.563 0.000 2.118 299 E HA -0.202 4.152 4.350 0.006 0.000 0.195 299 E C 1.928 178.362 176.600 -0.276 0.000 0.992 299 E CA 1.451 57.645 56.400 -0.343 0.000 0.804 299 E CB -1.169 28.379 29.700 -0.252 0.000 0.741 299 E HN 0.294 nan 8.360 nan 0.000 0.458 300 M N 0.013 119.384 119.600 -0.382 0.000 2.160 300 M HA 0.009 4.492 4.480 0.006 0.000 0.264 300 M C 2.506 178.646 176.300 -0.267 0.000 1.073 300 M CA 0.838 55.910 55.300 -0.380 0.000 1.142 300 M CB -0.146 32.158 32.600 -0.494 0.000 1.358 300 M HN 0.017 nan 8.290 nan 0.000 0.422 301 I N 0.662 121.031 120.570 -0.334 0.000 2.315 301 I HA -0.285 3.889 4.170 0.006 0.000 0.251 301 I C 1.528 177.545 176.117 -0.166 0.000 1.125 301 I CA 1.585 62.704 61.300 -0.302 0.000 1.392 301 I CB -0.117 37.544 38.000 -0.565 0.000 1.065 301 I HN 0.293 nan 8.210 nan 0.000 0.424 302 E N -0.475 119.611 120.200 -0.190 0.000 2.444 302 E HA 0.195 4.549 4.350 0.006 0.000 0.191 302 E C 1.565 178.161 176.600 -0.005 0.000 1.041 302 E CA 0.536 56.906 56.400 -0.050 0.000 0.883 302 E CB 0.355 29.999 29.700 -0.093 0.000 1.024 302 E HN 0.545 nan 8.360 nan 0.000 0.470 303 G N 2.247 111.036 108.800 -0.019 0.000 2.417 303 G HA2 -0.353 3.610 3.960 0.006 0.000 0.233 303 G HA3 -0.353 3.610 3.960 0.006 0.000 0.233 303 G C 0.625 175.538 174.900 0.021 0.000 1.103 303 G CA 0.098 45.204 45.100 0.011 0.000 0.647 303 G HN 0.243 nan 8.290 nan 0.000 0.512 304 R N 0.350 120.850 120.500 0.001 0.000 2.903 304 R HA 0.359 4.703 4.340 0.006 0.000 0.277 304 R C 1.159 177.506 176.300 0.079 0.000 0.973 304 R CA 1.162 57.269 56.100 0.012 0.000 1.149 304 R CB -0.143 30.142 30.300 -0.026 0.000 1.068 304 R HN 0.945 nan 8.270 nan 0.000 0.470 305 M N 2.297 121.915 119.600 0.030 0.000 2.216 305 M HA 0.252 4.735 4.480 0.006 0.000 0.356 305 M C 0.003 176.301 176.300 -0.003 0.000 1.205 305 M CA -0.129 55.159 55.300 -0.020 0.000 1.122 305 M CB 0.322 32.875 32.600 -0.078 0.000 1.571 305 M HN 0.798 nan 8.290 nan 0.000 0.464 306 H N 1.251 120.276 119.070 -0.074 0.000 2.821 306 H HA 0.901 5.460 4.556 0.006 0.000 0.373 306 H C -1.388 173.896 175.328 -0.074 0.000 1.165 306 H CA -0.523 55.472 56.048 -0.087 0.000 1.154 306 H CB 1.442 31.142 29.762 -0.103 0.000 1.765 306 H HN 0.826 nan 8.280 nan 0.000 0.549 307 D N 0.394 120.800 120.400 0.010 0.000 2.723 307 D HA 0.034 4.678 4.640 0.006 0.000 0.247 307 D C 0.697 176.966 176.300 -0.052 0.000 1.134 307 D CA -0.609 53.360 54.000 -0.052 0.000 1.099 307 D CB 0.101 40.858 40.800 -0.072 0.000 1.287 307 D HN 0.562 nan 8.370 nan 0.000 0.634 308 E N -0.365 119.741 120.200 -0.157 0.000 2.448 308 E HA -0.150 4.204 4.350 0.006 0.000 0.203 308 E C 1.245 177.742 176.600 -0.172 0.000 1.046 308 E CA 0.998 57.182 56.400 -0.360 0.000 0.871 308 E CB -0.254 29.042 29.700 -0.672 0.000 0.790 308 E HN 0.198 nan 8.360 nan 0.000 0.545 309 K N 0.747 121.119 120.400 -0.047 0.000 2.366 309 K HA -0.007 4.316 4.320 0.006 0.000 0.198 309 K C 2.196 178.845 176.600 0.081 0.000 1.044 309 K CA 1.039 57.346 56.287 0.034 0.000 0.973 309 K CB -0.296 32.219 32.500 0.024 0.000 0.767 309 K HN 0.371 nan 8.250 nan 0.000 0.475 310 V N 0.118 120.067 119.914 0.058 0.000 2.332 310 V HA -0.242 3.881 4.120 0.006 0.000 0.248 310 V C 1.511 177.701 176.094 0.161 0.000 1.055 310 V CA 2.029 64.365 62.300 0.060 0.000 1.038 310 V CB -0.427 31.402 31.823 0.009 0.000 0.651 310 V HN 0.050 nan 8.190 nan 0.000 0.450 311 D N 0.447 120.956 120.400 0.181 0.000 2.219 311 D HA -0.062 4.582 4.640 0.006 0.000 0.205 311 D C 2.009 178.422 176.300 0.189 0.000 0.970 311 D CA 1.549 55.675 54.000 0.210 0.000 0.851 311 D CB -0.172 40.813 40.800 0.308 0.000 0.943 311 D HN 0.504 nan 8.370 nan 0.000 0.488 312 L N -0.083 121.260 121.223 0.201 0.000 2.217 312 L HA -0.044 4.300 4.340 0.006 0.000 0.211 312 L C 2.276 179.236 176.870 0.150 0.000 1.107 312 L CA 0.606 55.541 54.840 0.158 0.000 0.783 312 L CB -0.213 41.937 42.059 0.152 0.000 0.919 312 L HN 0.193 nan 8.230 nan 0.000 0.442 313 W N 0.556 121.862 121.300 0.010 0.000 2.378 313 W HA -0.184 4.479 4.660 0.006 0.000 0.313 313 W C 2.364 178.880 176.519 -0.005 0.000 1.197 313 W CA 1.704 59.041 57.345 -0.014 0.000 1.304 313 W CB -0.371 29.062 29.460 -0.044 0.000 1.148 313 W HN 0.121 nan 8.180 nan 0.000 0.494 314 S N 1.587 117.468 115.700 0.302 0.000 2.387 314 S HA -0.258 4.216 4.470 0.006 0.000 0.230 314 S C 1.707 176.325 174.600 0.030 0.000 1.035 314 S CA 1.695 60.013 58.200 0.197 0.000 1.014 314 S CB -0.897 62.414 63.200 0.185 0.000 0.836 314 S HN 0.229 nan 8.310 nan 0.000 0.466 315 L N 1.986 123.215 121.223 0.009 0.000 2.046 315 L HA 0.038 4.382 4.340 0.006 0.000 0.208 315 L C 2.331 179.134 176.870 -0.112 0.000 1.077 315 L CA 1.894 56.712 54.840 -0.036 0.000 0.747 315 L CB -1.473 40.593 42.059 0.013 0.000 0.896 315 L HN 0.317 nan 8.230 nan 0.000 0.432 316 G N -1.307 107.390 108.800 -0.171 0.000 2.421 316 G HA2 -0.195 3.769 3.960 0.006 0.000 0.216 316 G HA3 -0.195 3.769 3.960 0.006 0.000 0.216 316 G C 1.547 176.237 174.900 -0.350 0.000 1.171 316 G CA 1.109 46.037 45.100 -0.286 0.000 0.775 316 G HN 0.321 nan 8.290 nan 0.000 0.543 317 V N 0.742 120.424 119.914 -0.388 0.000 2.295 317 V HA -0.126 3.997 4.120 0.006 0.000 0.246 317 V C 2.820 178.796 176.094 -0.196 0.000 1.049 317 V CA 1.236 63.339 62.300 -0.328 0.000 1.024 317 V CB -0.565 31.142 31.823 -0.193 0.000 0.648 317 V HN 0.211 nan 8.190 nan 0.000 0.447 318 L N -0.220 120.886 121.223 -0.194 0.000 2.013 318 L HA -0.219 4.125 4.340 0.006 0.000 0.212 318 L C 2.637 179.096 176.870 -0.685 0.000 1.073 318 L CA 2.182 56.718 54.840 -0.507 0.000 0.753 318 L CB -1.431 40.310 42.059 -0.530 0.000 0.890 318 L HN 0.551 nan 8.230 nan 0.000 0.432 319 C N -1.528 117.574 119.300 -0.330 0.000 2.413 319 C HA -0.277 4.187 4.460 0.006 0.000 0.276 319 C C 2.867 177.821 174.990 -0.060 0.000 1.236 319 C CA 0.897 59.844 59.018 -0.118 0.000 1.735 319 C CB -0.917 26.790 27.740 -0.054 0.000 2.031 319 C HN 0.615 nan 8.230 nan 0.000 0.474 320 Y N 1.444 121.605 120.300 -0.231 0.000 2.128 320 Y HA -0.179 4.374 4.550 0.006 0.000 0.284 320 Y C 2.482 178.305 175.900 -0.128 0.000 1.154 320 Y CA 2.532 60.517 58.100 -0.192 0.000 1.149 320 Y CB -0.672 37.577 38.460 -0.351 0.000 0.976 320 Y HN 0.516 nan 8.280 nan 0.000 0.505 321 E N -0.722 119.519 120.200 0.069 0.000 2.077 321 E HA -0.198 4.156 4.350 0.006 0.000 0.193 321 E C 2.000 178.652 176.600 0.086 0.000 0.989 321 E CA 1.393 57.832 56.400 0.064 0.000 0.800 321 E CB -0.340 29.381 29.700 0.035 0.000 0.746 321 E HN 0.413 nan 8.360 nan 0.000 0.452 322 F N 0.874 120.831 119.950 0.013 0.000 2.120 322 F HA -0.187 4.344 4.527 0.006 0.000 0.300 322 F C 2.192 177.988 175.800 -0.008 0.000 1.095 322 F CA 0.986 58.980 58.000 -0.010 0.000 1.249 322 F CB -0.870 38.326 39.000 0.326 0.000 0.995 322 F HN 0.113 nan 8.300 nan 0.000 0.480 323 L N -1.267 120.084 121.223 0.213 0.000 2.095 323 L HA -0.097 4.246 4.340 0.006 0.000 0.204 323 L C 2.183 179.140 176.870 0.145 0.000 1.080 323 L CA 0.545 55.486 54.840 0.168 0.000 0.759 323 L CB -0.523 41.595 42.059 0.097 0.000 0.914 323 L HN -0.087 nan 8.230 nan 0.000 0.439 324 V N -0.965 118.932 119.914 -0.028 0.000 2.825 324 V HA 0.213 4.337 4.120 0.006 0.000 0.246 324 V C 1.653 177.786 176.094 0.065 0.000 1.068 324 V CA 1.172 63.487 62.300 0.026 0.000 1.088 324 V CB 0.032 31.674 31.823 -0.302 0.000 0.733 324 V HN 0.637 nan 8.190 nan 0.000 0.468 325 G N 1.137 109.940 108.800 0.004 0.000 2.179 325 G HA2 -0.207 3.756 3.960 0.006 0.000 0.220 325 G HA3 -0.207 3.756 3.960 0.006 0.000 0.220 325 G C 0.135 175.031 174.900 -0.008 0.000 0.990 325 G CA 0.250 45.330 45.100 -0.034 0.000 0.646 325 G HN 0.707 nan 8.290 nan 0.000 0.517 326 K N -0.614 119.814 120.400 0.046 0.000 2.532 326 K HA 0.686 5.010 4.320 0.006 0.000 0.265 326 K C -3.463 173.184 176.600 0.080 0.000 0.948 326 K CA -2.341 53.974 56.287 0.046 0.000 0.842 326 K CB 2.715 35.233 32.500 0.031 0.000 1.392 326 K HN -0.024 nan 8.250 nan 0.000 0.436 327 P HA 0.112 nan 4.420 nan 0.000 0.269 327 P C -2.171 174.887 177.300 -0.404 0.000 1.209 327 P CA -1.341 61.637 63.100 -0.205 0.000 0.776 327 P CB 0.068 31.562 31.700 -0.343 0.000 0.876 328 P HA -0.049 nan 4.420 nan 0.000 0.225 328 P C 0.181 176.805 177.300 -1.126 0.000 1.148 328 P CA 1.445 63.590 63.100 -1.591 0.000 0.779 328 P CB -0.189 30.060 31.700 -2.420 0.000 0.780 329 F N -1.466 118.271 119.950 -0.356 0.000 2.688 329 F HA 0.255 4.786 4.527 0.006 0.000 0.310 329 F C 0.978 176.683 175.800 -0.159 0.000 1.098 329 F CA -1.039 56.835 58.000 -0.210 0.000 1.228 329 F CB -0.401 38.496 39.000 -0.172 0.000 1.042 329 F HN -0.181 nan 8.300 nan 0.000 0.557 330 E N 1.751 121.911 120.200 -0.066 0.000 2.481 330 E HA 0.353 4.707 4.350 0.006 0.000 0.263 330 E C -0.091 176.506 176.600 -0.005 0.000 0.992 330 E CA 0.268 56.644 56.400 -0.040 0.000 0.938 330 E CB 0.670 30.338 29.700 -0.052 0.000 0.933 330 E HN 0.325 nan 8.360 nan 0.000 0.453 331 A N 3.843 126.669 122.820 0.010 0.000 2.557 331 A HA 0.276 4.600 4.320 0.006 0.000 0.292 331 A C 0.056 177.659 177.584 0.031 0.000 1.139 331 A CA -0.667 51.384 52.037 0.022 0.000 0.665 331 A CB 1.101 20.119 19.000 0.031 0.000 1.285 331 A HN 0.706 nan 8.150 nan 0.000 0.433 332 N N -0.263 118.457 118.700 0.035 0.000 2.415 332 N HA 0.036 4.780 4.740 0.006 0.000 0.176 332 N C 0.253 175.794 175.510 0.053 0.000 1.042 332 N CA 1.645 54.718 53.050 0.039 0.000 0.902 332 N CB 0.334 38.839 38.487 0.031 0.000 0.986 332 N HN 0.899 nan 8.380 nan 0.000 0.447 333 T N -3.332 111.260 114.554 0.063 0.000 2.900 333 T HA 0.180 4.534 4.350 0.006 0.000 0.295 333 T C 0.784 175.567 174.700 0.137 0.000 1.044 333 T CA -0.789 61.368 62.100 0.096 0.000 0.995 333 T CB 1.641 70.558 68.868 0.082 0.000 1.072 333 T HN 0.053 nan 8.240 nan 0.000 0.473 334 Y N 2.156 122.472 120.300 0.026 0.000 2.151 334 Y HA -0.200 4.354 4.550 0.007 0.000 0.284 334 Y C 2.446 178.380 175.900 0.057 0.000 1.166 334 Y CA 2.092 60.216 58.100 0.041 0.000 1.163 334 Y CB -0.412 38.064 38.460 0.027 0.000 0.974 334 Y HN 0.781 nan 8.280 nan 0.000 0.511 335 Q N 0.059 120.037 119.800 0.295 0.000 2.084 335 Q HA -0.127 4.217 4.340 0.006 0.000 0.202 335 Q C 2.578 178.641 176.000 0.105 0.000 0.978 335 Q CA 2.651 58.559 55.803 0.175 0.000 0.844 335 Q CB -0.579 28.217 28.738 0.097 0.000 0.898 335 Q HN 0.709 nan 8.270 nan 0.000 0.426 336 E N 0.250 120.500 120.200 0.083 0.000 2.017 336 E HA -0.190 4.164 4.350 0.006 0.000 0.193 336 E C 2.089 178.723 176.600 0.057 0.000 0.997 336 E CA 1.758 58.196 56.400 0.064 0.000 0.804 336 E CB -1.545 28.184 29.700 0.050 0.000 0.757 336 E HN 0.434 nan 8.360 nan 0.000 0.448 337 T N -0.319 114.254 114.554 0.031 0.000 2.685 337 T HA -0.222 4.132 4.350 0.006 0.000 0.268 337 T C 1.805 176.470 174.700 -0.058 0.000 1.034 337 T CA 1.630 63.723 62.100 -0.011 0.000 1.149 337 T CB -0.559 68.272 68.868 -0.062 0.000 0.860 337 T HN 0.560 nan 8.240 nan 0.000 0.449 338 Y N 2.361 122.536 120.300 -0.208 0.000 2.097 338 Y HA -0.163 4.390 4.550 0.006 0.000 0.282 338 Y C 2.672 178.486 175.900 -0.143 0.000 1.152 338 Y CA 2.171 60.135 58.100 -0.226 0.000 1.136 338 Y CB -0.833 37.508 38.460 -0.200 0.000 0.975 338 Y HN 0.197 nan 8.280 nan 0.000 0.498 339 K N 0.938 121.475 120.400 0.228 0.000 2.032 339 K HA -0.183 4.141 4.320 0.006 0.000 0.209 339 K C 2.154 178.761 176.600 0.012 0.000 1.048 339 K CA 2.010 58.374 56.287 0.128 0.000 0.927 339 K CB -0.953 31.612 32.500 0.109 0.000 0.712 339 K HN 0.560 nan 8.250 nan 0.000 0.441 340 R N -0.426 120.084 120.500 0.017 0.000 2.096 340 R HA 0.048 4.392 4.340 0.006 0.000 0.235 340 R C 2.483 178.729 176.300 -0.090 0.000 1.127 340 R CA 1.555 57.690 56.100 0.059 0.000 0.968 340 R CB -0.596 29.800 30.300 0.160 0.000 0.861 340 R HN 0.506 nan 8.270 nan 0.000 0.440 341 I N -0.128 120.225 120.570 -0.361 0.000 2.142 341 I HA -0.301 3.873 4.170 0.006 0.000 0.240 341 I C 2.641 178.499 176.117 -0.432 0.000 1.078 341 I CA 1.292 62.161 61.300 -0.719 0.000 1.343 341 I CB -0.420 37.178 38.000 -0.671 0.000 1.046 341 I HN 0.151 nan 8.210 nan 0.000 0.405 342 S N 0.866 116.356 115.700 -0.351 0.000 2.387 342 S HA -0.205 4.269 4.470 0.006 0.000 0.230 342 S C 2.002 176.591 174.600 -0.019 0.000 1.035 342 S CA 1.568 59.655 58.200 -0.189 0.000 1.014 342 S CB -0.240 62.846 63.200 -0.190 0.000 0.836 342 S HN 0.356 nan 8.310 nan 0.000 0.466 343 R N 0.078 120.563 120.500 -0.025 0.000 2.310 343 R HA 0.270 4.614 4.340 0.006 0.000 0.202 343 R C 0.371 176.727 176.300 0.093 0.000 0.933 343 R CA 0.481 56.586 56.100 0.009 0.000 1.054 343 R CB 0.127 30.429 30.300 0.005 0.000 0.985 343 R HN 0.235 nan 8.270 nan 0.000 0.489 344 V N 1.838 121.847 119.914 0.160 0.000 5.820 344 V HA -0.250 3.874 4.120 0.006 0.000 0.300 344 V C -0.072 176.300 176.094 0.463 0.000 0.585 344 V CA 1.466 64.010 62.300 0.407 0.000 0.629 344 V CB -1.783 30.313 31.823 0.455 0.000 0.291 344 V HN 0.506 nan 8.190 nan 0.000 0.887 345 E N 1.688 122.150 120.200 0.436 0.000 2.042 345 E HA 0.592 4.946 4.350 0.006 0.000 0.260 345 E C -0.283 176.447 176.600 0.218 0.000 0.975 345 E CA -0.701 55.819 56.400 0.200 0.000 0.799 345 E CB 0.539 30.310 29.700 0.118 0.000 1.131 345 E HN 0.666 nan 8.360 nan 0.000 0.423 346 F N 0.532 120.400 119.950 -0.137 0.000 2.613 346 F HA 0.708 5.239 4.527 0.006 0.000 0.314 346 F C -0.890 174.658 175.800 -0.419 0.000 1.075 346 F CA -0.939 56.800 58.000 -0.435 0.000 0.945 346 F CB 1.450 39.906 39.000 -0.907 0.000 1.310 346 F HN 0.027 nan 8.300 nan 0.000 0.467 347 T N -0.835 113.517 114.554 -0.337 0.000 2.903 347 T HA 0.699 5.052 4.350 0.006 0.000 0.299 347 T C -1.293 173.281 174.700 -0.210 0.000 1.093 347 T CA -0.653 61.240 62.100 -0.345 0.000 1.002 347 T CB 1.523 70.282 68.868 -0.181 0.000 1.127 347 T HN 0.487 nan 8.240 nan 0.000 0.488 348 F N 2.034 122.004 119.950 0.034 0.000 2.394 348 F HA 0.552 5.082 4.527 0.006 0.000 0.340 348 F C -1.777 173.919 175.800 -0.172 0.000 1.105 348 F CA -2.070 55.903 58.000 -0.044 0.000 1.124 348 F CB 0.221 39.163 39.000 -0.097 0.000 1.145 348 F HN 0.416 nan 8.300 nan 0.000 0.505 349 P HA 0.086 nan 4.420 nan 0.000 0.271 349 P C 0.209 177.299 177.300 -0.350 0.000 1.233 349 P CA -0.185 62.733 63.100 -0.304 0.000 0.789 349 P CB 0.808 32.107 31.700 -0.668 0.000 0.951 350 D N -0.001 120.279 120.400 -0.200 0.000 2.144 350 D HA -0.112 4.532 4.640 0.006 0.000 0.199 350 D C 1.492 177.732 176.300 -0.100 0.000 0.984 350 D CA 1.215 55.158 54.000 -0.096 0.000 0.834 350 D CB -0.503 40.303 40.800 0.010 0.000 0.955 350 D HN 0.508 nan 8.370 nan 0.000 0.465 351 F N 0.025 119.969 119.950 -0.011 0.000 2.722 351 F HA 0.103 4.634 4.527 0.006 0.000 0.298 351 F C 0.545 176.321 175.800 -0.040 0.000 1.175 351 F CA -0.261 57.728 58.000 -0.019 0.000 1.462 351 F CB -0.867 38.126 39.000 -0.012 0.000 1.111 351 F HN -0.345 nan 8.300 nan 0.000 0.592 352 V N 2.738 122.435 119.914 -0.362 0.000 2.432 352 V HA 0.170 4.294 4.120 0.006 0.000 0.271 352 V C 0.825 176.776 176.094 -0.239 0.000 1.046 352 V CA -0.414 61.719 62.300 -0.279 0.000 0.945 352 V CB 0.613 32.180 31.823 -0.427 0.000 0.992 352 V HN 0.487 nan 8.190 nan 0.000 0.471 353 T N 1.602 116.070 114.554 -0.144 0.000 2.860 353 T HA 0.340 4.693 4.350 0.006 0.000 0.299 353 T C 1.443 176.004 174.700 -0.231 0.000 1.045 353 T CA 0.197 62.233 62.100 -0.108 0.000 1.071 353 T CB 1.160 70.060 68.868 0.053 0.000 0.985 353 T HN 0.839 nan 8.240 nan 0.000 0.537 354 E N 1.567 121.679 120.200 -0.146 0.000 2.130 354 E HA -0.042 4.312 4.350 0.006 0.000 0.196 354 E C 2.336 178.836 176.600 -0.167 0.000 0.998 354 E CA 1.943 58.248 56.400 -0.158 0.000 0.806 354 E CB -1.646 28.014 29.700 -0.067 0.000 0.738 354 E HN 0.958 nan 8.360 nan 0.000 0.459 355 G N 0.396 109.144 108.800 -0.087 0.000 2.433 355 G HA2 0.002 3.966 3.960 0.006 0.000 0.216 355 G HA3 0.002 3.966 3.960 0.006 0.000 0.216 355 G C 2.081 176.586 174.900 -0.659 0.000 1.186 355 G CA 2.152 47.223 45.100 -0.047 0.000 0.779 355 G HN 0.966 nan 8.290 nan 0.000 0.543 356 A N 0.970 123.076 122.820 -1.191 0.000 1.883 356 A HA -0.063 4.261 4.320 0.006 0.000 0.217 356 A C 2.450 179.562 177.584 -0.787 0.000 1.186 356 A CA 1.768 52.977 52.037 -1.380 0.000 0.624 356 A CB -0.436 17.980 19.000 -0.974 0.000 0.822 356 A HN 0.380 nan 8.150 nan 0.000 0.444 357 R N -0.512 119.565 120.500 -0.706 0.000 2.105 357 R HA -0.139 4.205 4.340 0.006 0.000 0.239 357 R C 2.001 178.114 176.300 -0.311 0.000 1.135 357 R CA 1.384 57.019 56.100 -0.775 0.000 0.967 357 R CB -0.440 29.284 30.300 -0.959 0.000 0.861 357 R HN 0.710 nan 8.270 nan 0.000 0.442 358 D N 0.918 121.174 120.400 -0.241 0.000 2.091 358 D HA -0.144 4.499 4.640 0.006 0.000 0.199 358 D C 1.960 178.205 176.300 -0.092 0.000 0.980 358 D CA 0.862 54.826 54.000 -0.059 0.000 0.831 358 D CB 0.131 40.980 40.800 0.082 0.000 0.987 358 D HN 0.054 nan 8.370 nan 0.000 0.460 359 L N 1.224 122.237 121.223 -0.349 0.000 2.012 359 L HA -0.160 4.184 4.340 0.006 0.000 0.210 359 L C 2.416 179.139 176.870 -0.244 0.000 1.073 359 L CA 1.514 56.052 54.840 -0.503 0.000 0.748 359 L CB -0.635 40.946 42.059 -0.797 0.000 0.891 359 L HN 0.097 nan 8.230 nan 0.000 0.431 360 I N -1.139 119.298 120.570 -0.221 0.000 2.226 360 I HA -0.274 3.900 4.170 0.006 0.000 0.245 360 I C 2.346 178.448 176.117 -0.025 0.000 1.100 360 I CA 1.389 62.620 61.300 -0.116 0.000 1.374 360 I CB -0.445 37.560 38.000 0.008 0.000 1.057 360 I HN 0.202 nan 8.210 nan 0.000 0.413 361 S N 0.257 116.034 115.700 0.129 0.000 2.419 361 S HA -0.124 4.349 4.470 0.006 0.000 0.233 361 S C 2.013 176.684 174.600 0.117 0.000 1.016 361 S CA 1.120 59.454 58.200 0.222 0.000 0.974 361 S CB -0.233 63.120 63.200 0.255 0.000 0.786 361 S HN 0.381 nan 8.310 nan 0.000 0.492 362 R N 0.291 120.824 120.500 0.054 0.000 2.127 362 R HA 0.193 4.537 4.340 0.006 0.000 0.217 362 R C 1.947 178.273 176.300 0.044 0.000 1.074 362 R CA 0.653 56.789 56.100 0.060 0.000 0.991 362 R CB -0.214 30.123 30.300 0.061 0.000 0.895 362 R HN 0.344 nan 8.270 nan 0.000 0.450 363 L N 0.434 121.646 121.223 -0.018 0.000 2.179 363 L HA -0.011 4.333 4.340 0.006 0.000 0.208 363 L C 1.102 177.926 176.870 -0.075 0.000 1.096 363 L CA 0.666 55.483 54.840 -0.038 0.000 0.779 363 L CB 0.006 42.005 42.059 -0.101 0.000 0.922 363 L HN 0.105 nan 8.230 nan 0.000 0.443 364 L N 1.354 122.463 121.223 -0.189 0.000 2.796 364 L HA 0.149 4.493 4.340 0.006 0.000 0.235 364 L C -0.027 176.918 176.870 0.126 0.000 1.344 364 L CA 0.006 54.623 54.840 -0.372 0.000 1.245 364 L CB -0.433 41.214 42.059 -0.687 0.000 1.556 364 L HN 0.066 nan 8.230 nan 0.000 0.423 365 K N -0.261 120.316 120.400 0.295 0.000 2.159 365 K HA 0.142 4.465 4.320 0.006 0.000 0.266 365 K C 0.889 177.727 176.600 0.396 0.000 0.975 365 K CA -0.623 55.858 56.287 0.323 0.000 0.865 365 K CB 1.841 34.465 32.500 0.207 0.000 1.087 365 K HN 0.183 nan 8.250 nan 0.000 0.446 366 H N 2.399 121.608 119.070 0.231 0.000 2.387 366 H HA -0.119 4.441 4.556 0.006 0.000 0.299 366 H C -0.117 175.221 175.328 0.016 0.000 1.099 366 H CA 1.310 57.411 56.048 0.088 0.000 1.315 366 H CB 0.590 30.375 29.762 0.038 0.000 1.380 366 H HN 0.517 nan 8.280 nan 0.000 0.513 367 N N 0.958 119.737 118.700 0.130 0.000 2.406 367 N HA 0.016 4.759 4.740 0.006 0.000 0.251 367 N C -1.941 173.590 175.510 0.035 0.000 1.069 367 N CA -1.632 51.456 53.050 0.064 0.000 0.947 367 N CB 1.581 40.130 38.487 0.104 0.000 1.111 367 N HN 0.099 nan 8.380 nan 0.000 0.497 368 P HA -0.149 nan 4.420 nan 0.000 0.216 368 P C 1.110 178.430 177.300 0.033 0.000 1.154 368 P CA 1.354 64.454 63.100 0.000 0.000 0.865 368 P CB 0.265 31.943 31.700 -0.035 0.000 0.789 369 S N -0.669 115.048 115.700 0.028 0.000 2.419 369 S HA -0.218 4.256 4.470 0.006 0.000 0.235 369 S C 1.702 176.333 174.600 0.051 0.000 1.019 369 S CA 1.260 59.481 58.200 0.035 0.000 0.982 369 S CB -0.823 62.394 63.200 0.029 0.000 0.789 369 S HN 0.429 nan 8.310 nan 0.000 0.490 370 Q N 0.174 120.014 119.800 0.066 0.000 2.425 370 Q HA 0.140 4.484 4.340 0.006 0.000 0.204 370 Q C 0.204 176.256 176.000 0.087 0.000 0.933 370 Q CA 0.154 56.002 55.803 0.077 0.000 0.939 370 Q CB 0.189 28.980 28.738 0.088 0.000 1.044 370 Q HN 0.415 nan 8.270 nan 0.000 0.513 371 R N 1.781 122.337 120.500 0.093 0.000 2.438 371 R HA 0.175 4.519 4.340 0.006 0.000 0.287 371 R C -2.318 174.035 176.300 0.089 0.000 1.077 371 R CA -1.763 54.398 56.100 0.100 0.000 1.034 371 R CB -0.140 30.232 30.300 0.120 0.000 0.993 371 R HN -0.047 nan 8.270 nan 0.000 0.459 372 P HA -0.100 nan 4.420 nan 0.000 0.271 372 P C -0.207 177.149 177.300 0.094 0.000 1.233 372 P CA 0.375 63.530 63.100 0.091 0.000 0.795 372 P CB 0.541 32.299 31.700 0.097 0.000 0.936 373 M N 0.396 120.052 119.600 0.093 0.000 2.267 373 M HA 0.166 4.650 4.480 0.006 0.000 0.303 373 M C 1.711 178.077 176.300 0.110 0.000 1.164 373 M CA -0.415 54.946 55.300 0.102 0.000 1.060 373 M CB 0.307 32.961 32.600 0.090 0.000 1.455 373 M HN 0.248 nan 8.290 nan 0.000 0.483 374 L N 1.065 122.362 121.223 0.124 0.000 2.043 374 L HA -0.308 4.036 4.340 0.006 0.000 0.212 374 L C 3.158 180.085 176.870 0.096 0.000 1.075 374 L CA 2.086 56.989 54.840 0.106 0.000 0.752 374 L CB -1.054 41.060 42.059 0.093 0.000 0.891 374 L HN 0.940 nan 8.230 nan 0.000 0.432 375 R N 0.633 121.189 120.500 0.093 0.000 2.117 375 R HA -0.221 4.123 4.340 0.006 0.000 0.243 375 R C 1.906 178.261 176.300 0.090 0.000 1.143 375 R CA 2.078 58.230 56.100 0.085 0.000 0.968 375 R CB -1.470 28.876 30.300 0.076 0.000 0.863 375 R HN 0.605 nan 8.270 nan 0.000 0.444 376 E N 0.133 120.391 120.200 0.097 0.000 2.152 376 E HA -0.037 4.316 4.350 0.006 0.000 0.192 376 E C 2.136 178.821 176.600 0.143 0.000 0.983 376 E CA 0.920 57.385 56.400 0.109 0.000 0.818 376 E CB -0.038 29.726 29.700 0.105 0.000 0.758 376 E HN 0.354 nan 8.360 nan 0.000 0.467 377 V N 1.590 121.585 119.914 0.133 0.000 2.261 377 V HA -0.243 3.881 4.120 0.006 0.000 0.246 377 V C 2.189 178.381 176.094 0.164 0.000 1.047 377 V CA 1.249 63.637 62.300 0.147 0.000 1.015 377 V CB -0.376 31.513 31.823 0.111 0.000 0.642 377 V HN 0.277 nan 8.190 nan 0.000 0.446 378 L N 0.127 121.426 121.223 0.127 0.000 2.129 378 L HA -0.182 4.161 4.340 0.006 0.000 0.212 378 L C 2.222 179.160 176.870 0.113 0.000 1.087 378 L CA 1.819 56.726 54.840 0.111 0.000 0.757 378 L CB -1.328 40.784 42.059 0.088 0.000 0.896 378 L HN 0.517 nan 8.230 nan 0.000 0.434 379 E N -2.119 118.153 120.200 0.120 0.000 2.465 379 E HA -0.026 4.328 4.350 0.006 0.000 0.191 379 E C 0.439 177.109 176.600 0.117 0.000 1.053 379 E CA -0.225 56.233 56.400 0.096 0.000 0.869 379 E CB 0.050 29.793 29.700 0.072 0.000 0.977 379 E HN 0.374 nan 8.360 nan 0.000 0.483 380 H N 1.496 120.623 119.070 0.095 0.000 2.848 380 H HA 0.015 4.574 4.556 0.006 0.000 0.317 380 H C -1.746 173.659 175.328 0.128 0.000 1.046 380 H CA -1.619 54.502 56.048 0.122 0.000 1.470 380 H CB 1.271 31.135 29.762 0.169 0.000 1.483 380 H HN -0.116 nan 8.280 nan 0.000 0.548 381 P HA -0.241 nan 4.420 nan 0.000 0.216 381 P C 1.461 178.857 177.300 0.160 0.000 1.167 381 P CA 1.675 64.751 63.100 -0.039 0.000 0.914 381 P CB -0.322 31.302 31.700 -0.127 0.000 0.793 382 W N 0.086 121.501 121.300 0.192 0.000 2.308 382 W HA -0.221 4.443 4.660 0.006 0.000 0.301 382 W C 1.991 178.604 176.519 0.156 0.000 1.220 382 W CA 1.506 58.981 57.345 0.216 0.000 1.240 382 W CB -0.659 28.967 29.460 0.277 0.000 1.142 382 W HN -0.178 nan 8.180 nan 0.000 0.521 383 I N 0.355 121.112 120.570 0.312 0.000 2.133 383 I HA -0.279 3.895 4.170 0.006 0.000 0.238 383 I C 2.620 178.691 176.117 -0.077 0.000 1.074 383 I CA 2.303 63.623 61.300 0.034 0.000 1.342 383 I CB -1.840 36.281 38.000 0.202 0.000 1.053 383 I HN 0.143 nan 8.210 nan 0.000 0.404 384 T N -0.226 114.330 114.554 0.004 0.000 2.833 384 T HA -0.066 4.287 4.350 0.006 0.000 0.269 384 T C 2.006 176.661 174.700 -0.074 0.000 1.054 384 T CA 1.130 63.215 62.100 -0.025 0.000 1.135 384 T CB -0.483 68.387 68.868 0.004 0.000 0.869 384 T HN 0.292 nan 8.240 nan 0.000 0.466 385 A N 2.140 124.903 122.820 -0.095 0.000 1.972 385 A HA -0.041 4.283 4.320 0.006 0.000 0.219 385 A C 2.402 179.862 177.584 -0.207 0.000 1.169 385 A CA 1.453 53.413 52.037 -0.128 0.000 0.635 385 A CB -0.432 18.504 19.000 -0.107 0.000 0.810 385 A HN 0.613 nan 8.150 nan 0.000 0.446 386 N N -1.199 117.302 118.700 -0.332 0.000 2.332 386 N HA 0.053 4.797 4.740 0.006 0.000 0.190 386 N C 0.393 175.726 175.510 -0.296 0.000 1.117 386 N CA 0.269 53.086 53.050 -0.389 0.000 0.883 386 N CB 0.315 38.379 38.487 -0.706 0.000 1.089 386 N HN 0.317 nan 8.380 nan 0.000 0.480 387 S N 0.555 116.109 115.700 -0.245 0.000 2.576 387 S HA 0.128 4.602 4.470 0.006 0.000 0.276 387 S C 1.374 175.897 174.600 -0.127 0.000 1.339 387 S CA -0.341 57.757 58.200 -0.170 0.000 1.039 387 S CB 0.937 64.072 63.200 -0.107 0.000 0.902 387 S HN 0.340 nan 8.310 nan 0.000 0.516 388 S N 2.546 118.176 115.700 -0.118 0.000 2.503 388 S HA 0.307 4.781 4.470 0.006 0.000 0.215 388 S C 0.674 175.236 174.600 -0.064 0.000 1.003 388 S CA 0.376 58.520 58.200 -0.094 0.000 0.910 388 S CB -0.323 62.814 63.200 -0.106 0.000 0.790 388 S HN 0.958 nan 8.310 nan 0.000 0.514 389 K N 0.809 121.179 120.400 -0.051 0.000 2.331 389 K HA 1.026 5.350 4.320 0.006 0.000 0.238 389 K C -2.554 174.042 176.600 -0.007 0.000 1.058 389 K CA -1.244 55.029 56.287 -0.024 0.000 0.871 389 K CB 0.370 32.863 32.500 -0.013 0.000 1.292 389 K HN 0.465 nan 8.250 nan 0.000 0.470 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 nan 63.100 nan 0.000 0.800 390 P CB 0.000 nan 31.700 nan 0.000 0.726