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 2x81_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGXXXFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIAXXX DATA SEQUENCE XXXXXXXXXX XXXXGTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SS 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 0.000 175.724 176.000 -0.460 0.000 1.003 127 Q CA 0.000 55.615 55.803 -0.314 0.000 1.022 127 Q CB 0.000 28.615 28.738 -0.205 0.000 1.108 128 W N 0.837 121.943 121.300 -0.323 0.000 2.367 128 W HA 0.894 5.558 4.660 0.006 0.000 0.369 128 W C 0.632 176.640 176.519 -0.852 0.000 1.276 128 W CA 0.088 57.069 57.345 -0.608 0.000 1.415 128 W CB 2.068 31.076 29.460 -0.754 0.000 1.306 128 W HN 1.203 nan 8.180 nan 0.000 0.669 129 A N 0.504 122.987 122.820 -0.560 0.000 2.556 129 A HA 0.427 4.751 4.320 0.008 0.000 0.294 129 A C -0.165 177.332 177.584 -0.144 0.000 1.091 129 A CA -0.710 51.122 52.037 -0.342 0.000 0.704 129 A CB 1.213 20.152 19.000 -0.100 0.000 1.300 129 A HN 0.845 nan 8.150 nan 0.000 0.406 130 L N 0.400 121.726 121.223 0.172 0.000 2.265 130 L HA -0.137 4.208 4.340 0.008 0.000 0.215 130 L C 2.466 179.391 176.870 0.091 0.000 1.117 130 L CA 2.106 57.035 54.840 0.148 0.000 0.782 130 L CB -0.157 41.916 42.059 0.024 0.000 0.914 130 L HN 1.044 nan 8.230 nan 0.000 0.441 131 E N -1.248 118.965 120.200 0.022 0.000 2.274 131 E HA -0.216 4.138 4.350 0.008 0.000 0.194 131 E C 0.962 177.514 176.600 -0.080 0.000 0.996 131 E CA 1.023 57.411 56.400 -0.020 0.000 0.840 131 E CB -0.152 29.530 29.700 -0.029 0.000 0.772 131 E HN 0.479 nan 8.360 nan 0.000 0.491 132 D N 0.217 120.512 120.400 -0.174 0.000 2.277 132 D HA 0.019 4.663 4.640 0.008 0.000 0.208 132 D C -0.185 175.805 176.300 -0.518 0.000 0.962 132 D CA 0.616 54.386 54.000 -0.384 0.000 0.865 132 D CB 0.020 40.501 40.800 -0.533 0.000 0.939 132 D HN 0.152 nan 8.370 nan 0.000 0.510 133 F N 1.076 120.990 119.950 -0.060 0.000 2.443 133 F HA 0.306 4.838 4.527 0.007 0.000 0.335 133 F C 0.698 176.459 175.800 -0.065 0.000 1.104 133 F CA -0.952 57.007 58.000 -0.067 0.000 1.013 133 F CB 1.363 40.314 39.000 -0.082 0.000 1.136 133 F HN -0.399 nan 8.300 nan 0.000 0.470 134 E N 3.626 123.898 120.200 0.120 0.000 2.081 134 E HA 0.349 4.704 4.350 0.008 0.000 0.281 134 E C -0.537 176.084 176.600 0.035 0.000 0.986 134 E CA -0.403 56.026 56.400 0.047 0.000 0.796 134 E CB 1.302 31.012 29.700 0.016 0.000 1.085 134 E HN 0.464 nan 8.360 nan 0.000 0.398 135 I N 2.692 123.252 120.570 -0.017 0.000 2.588 135 I HA 0.114 4.289 4.170 0.008 0.000 0.283 135 I C 1.060 177.154 176.117 -0.039 0.000 1.119 135 I CA 0.227 61.482 61.300 -0.075 0.000 1.419 135 I CB 0.772 38.626 38.000 -0.244 0.000 1.394 135 I HN 0.581 nan 8.210 nan 0.000 0.562 136 G N 5.424 114.231 108.800 0.011 0.000 3.135 136 G HA2 0.431 4.396 3.960 0.008 0.000 0.159 136 G HA3 0.431 4.396 3.960 0.008 0.000 0.159 136 G C -0.458 174.511 174.900 0.114 0.000 1.244 136 G CA -0.868 44.253 45.100 0.036 0.000 0.965 136 G HN 0.705 nan 8.290 nan 0.000 0.599 137 R N 0.200 120.757 120.500 0.096 0.000 2.679 137 R HA 0.304 4.648 4.340 0.008 0.000 0.268 137 R C -2.638 173.767 176.300 0.176 0.000 1.044 137 R CA -0.731 55.442 56.100 0.122 0.000 1.105 137 R CB -0.016 30.327 30.300 0.071 0.000 0.989 137 R HN 0.079 nan 8.270 nan 0.000 0.447 138 P HA 0.016 nan 4.420 nan 0.000 0.271 138 P C -0.271 177.019 177.300 -0.016 0.000 1.216 138 P CA -0.040 63.057 63.100 -0.004 0.000 0.776 138 P CB 0.608 32.299 31.700 -0.016 0.000 0.881 139 L N 0.891 122.070 121.223 -0.072 0.000 2.749 139 L HA 0.421 4.766 4.340 0.008 0.000 0.242 139 L C 1.163 178.012 176.870 -0.035 0.000 1.103 139 L CA 0.178 55.014 54.840 -0.007 0.000 0.906 139 L CB 0.258 42.346 42.059 0.049 0.000 1.228 139 L HN 0.494 nan 8.230 nan 0.000 0.517 145 G N -0.219 108.631 108.800 0.085 0.000 2.367 145 G HA2 0.452 4.417 3.960 0.008 0.000 0.272 145 G HA3 0.452 4.417 3.960 0.008 0.000 0.272 145 G C -1.857 173.074 174.900 0.050 0.000 1.271 145 G CA 0.006 45.194 45.100 0.146 0.000 0.893 145 G HN 0.618 nan 8.290 nan 0.000 0.485 146 N N -0.899 117.821 118.700 0.034 0.000 2.335 146 N HA 0.683 5.427 4.740 0.008 0.000 0.304 146 N C -0.830 174.531 175.510 -0.248 0.000 1.135 146 N CA -0.376 52.569 53.050 -0.175 0.000 0.817 146 N CB 2.228 40.501 38.487 -0.357 0.000 1.294 146 N HN 0.395 nan 8.380 nan 0.000 0.497 147 V N 2.450 122.169 119.914 -0.325 0.000 2.384 147 V HA 0.418 4.542 4.120 0.008 0.000 0.287 147 V C -0.946 174.966 176.094 -0.304 0.000 1.020 147 V CA -0.539 61.643 62.300 -0.196 0.000 0.850 147 V CB 0.148 31.929 31.823 -0.070 0.000 0.987 147 V HN 0.507 nan 8.190 nan 0.000 0.436 148 Y N 3.169 123.484 120.300 0.025 0.000 2.487 148 Y HA 0.522 5.075 4.550 0.005 0.000 0.337 148 Y C 0.266 176.160 175.900 -0.010 0.000 1.076 148 Y CA -0.889 57.218 58.100 0.013 0.000 1.115 148 Y CB 1.651 40.115 38.460 0.007 0.000 1.235 148 Y HN 0.413 nan 8.280 nan 0.000 0.468 149 L N 2.608 123.913 121.223 0.136 0.000 2.456 149 L HA 0.542 4.886 4.340 0.008 0.000 0.272 149 L C -0.244 176.628 176.870 0.002 0.000 1.189 149 L CA 0.018 54.847 54.840 -0.019 0.000 0.846 149 L CB 0.411 42.414 42.059 -0.094 0.000 1.111 149 L HN 0.880 nan 8.230 nan 0.000 0.475 150 A N 5.840 128.632 122.820 -0.047 0.000 2.587 150 A HA 0.709 5.034 4.320 0.008 0.000 0.293 150 A C -1.131 176.474 177.584 0.037 0.000 1.087 150 A CA -0.750 51.296 52.037 0.015 0.000 0.692 150 A CB 1.775 20.780 19.000 0.010 0.000 1.291 150 A HN 0.759 nan 8.150 nan 0.000 0.407 151 R N 1.298 121.858 120.500 0.101 0.000 2.483 151 R HA 0.336 4.681 4.340 0.008 0.000 0.303 151 R C -0.984 175.393 176.300 0.129 0.000 0.987 151 R CA -0.448 55.703 56.100 0.085 0.000 0.881 151 R CB 1.256 31.563 30.300 0.013 0.000 1.177 151 R HN 0.772 nan 8.270 nan 0.000 0.451 152 E N 3.606 123.882 120.200 0.127 0.000 2.366 152 E HA -0.019 4.336 4.350 0.008 0.000 0.266 152 E C -0.059 176.497 176.600 -0.072 0.000 1.015 152 E CA 0.418 56.762 56.400 -0.093 0.000 0.906 152 E CB 1.100 30.745 29.700 -0.091 0.000 0.979 152 E HN 0.586 nan 8.360 nan 0.000 0.443 153 K N 3.159 123.477 120.400 -0.136 0.000 2.057 153 K HA -0.232 4.093 4.320 0.008 0.000 0.206 153 K C 2.233 178.803 176.600 -0.050 0.000 1.050 153 K CA 1.785 58.025 56.287 -0.078 0.000 0.935 153 K CB 0.028 32.472 32.500 -0.093 0.000 0.715 153 K HN 0.595 nan 8.250 nan 0.000 0.439 154 Q N 0.609 120.376 119.800 -0.054 0.000 2.079 154 Q HA -0.110 4.235 4.340 0.008 0.000 0.200 154 Q C 1.935 177.930 176.000 -0.008 0.000 0.974 154 Q CA 2.060 57.843 55.803 -0.033 0.000 0.840 154 Q CB -0.586 28.129 28.738 -0.039 0.000 0.898 154 Q HN 0.518 nan 8.270 nan 0.000 0.430 155 S N -1.862 113.846 115.700 0.013 0.000 2.511 155 S HA 0.233 4.707 4.470 0.008 0.000 0.214 155 S C 0.819 175.463 174.600 0.073 0.000 0.997 155 S CA 0.578 58.806 58.200 0.047 0.000 0.908 155 S CB 0.322 63.559 63.200 0.062 0.000 0.803 155 S HN 0.660 nan 8.310 nan 0.000 0.504 156 K N -0.256 120.177 120.400 0.055 0.000 3.407 156 K HA -0.186 4.138 4.320 0.008 0.000 0.312 156 K C -0.437 176.203 176.600 0.067 0.000 1.302 156 K CA 0.635 56.947 56.287 0.042 0.000 0.931 156 K CB -2.217 30.294 32.500 0.019 0.000 1.257 156 K HN 0.525 nan 8.250 nan 0.000 0.454 157 F N 2.124 122.051 119.950 -0.038 0.000 2.543 157 F HA 0.097 4.628 4.527 0.007 0.000 0.375 157 F C 0.776 176.559 175.800 -0.029 0.000 1.075 157 F CA -0.410 57.565 58.000 -0.042 0.000 1.225 157 F CB 0.420 39.371 39.000 -0.082 0.000 1.099 157 F HN -0.087 nan 8.300 nan 0.000 0.561 158 I N 7.814 128.098 120.570 -0.476 0.000 2.441 158 I HA 0.229 4.403 4.170 0.008 0.000 0.287 158 I C -0.273 175.684 176.117 -0.266 0.000 1.049 158 I CA -0.251 60.851 61.300 -0.330 0.000 1.381 158 I CB 0.576 38.375 38.000 -0.335 0.000 1.409 158 I HN 0.581 nan 8.210 nan 0.000 0.523 159 L N 4.363 125.557 121.223 -0.047 0.000 2.600 159 L HA 0.918 5.263 4.340 0.008 0.000 0.257 159 L C -0.613 176.304 176.870 0.080 0.000 1.048 159 L CA -0.942 53.988 54.840 0.151 0.000 0.869 159 L CB 1.634 43.876 42.059 0.305 0.000 1.482 159 L HN 0.447 nan 8.230 nan 0.000 0.408 160 A N 1.336 124.267 122.820 0.184 0.000 2.260 160 A HA 0.750 5.074 4.320 0.008 0.000 0.308 160 A C -0.906 176.716 177.584 0.063 0.000 1.254 160 A CA -0.288 51.830 52.037 0.135 0.000 0.874 160 A CB 0.722 19.840 19.000 0.198 0.000 1.153 160 A HN 0.791 nan 8.150 nan 0.000 0.527 161 L N 2.678 123.912 121.223 0.018 0.000 2.277 161 L HA 0.423 4.768 4.340 0.008 0.000 0.284 161 L C 0.181 177.087 176.870 0.059 0.000 1.028 161 L CA -0.207 54.605 54.840 -0.047 0.000 0.835 161 L CB 0.888 42.824 42.059 -0.205 0.000 1.215 161 L HN 0.666 nan 8.230 nan 0.000 0.425 162 K N 4.043 124.466 120.400 0.039 0.000 2.312 162 K HA 0.469 4.794 4.320 0.008 0.000 0.287 162 K C -1.274 175.355 176.600 0.049 0.000 1.062 162 K CA -0.475 55.835 56.287 0.038 0.000 0.934 162 K CB 0.760 33.264 32.500 0.008 0.000 1.027 162 K HN 0.494 nan 8.250 nan 0.000 0.478 163 V N 6.898 126.852 119.914 0.067 0.000 2.370 163 V HA 0.386 4.511 4.120 0.008 0.000 0.283 163 V C -0.388 175.642 176.094 -0.107 0.000 1.023 163 V CA -0.783 61.506 62.300 -0.018 0.000 0.857 163 V CB 0.953 32.878 31.823 0.170 0.000 0.985 163 V HN 0.679 nan 8.190 nan 0.000 0.443 164 L N 4.774 125.844 121.223 -0.256 0.000 2.386 164 L HA 0.602 4.947 4.340 0.008 0.000 0.271 164 L C -0.885 175.840 176.870 -0.242 0.000 0.993 164 L CA -0.422 54.337 54.840 -0.136 0.000 0.819 164 L CB 2.244 44.250 42.059 -0.087 0.000 1.294 164 L HN 0.405 nan 8.230 nan 0.000 0.414 165 F N 1.425 121.314 119.950 -0.102 0.000 2.427 165 F HA 0.261 4.791 4.527 0.005 0.000 0.352 165 F C 1.494 177.247 175.800 -0.079 0.000 1.100 165 F CA -0.023 57.922 58.000 -0.091 0.000 1.191 165 F CB 1.181 40.151 39.000 -0.051 0.000 1.128 165 F HN 0.630 nan 8.300 nan 0.000 0.533 166 K N 2.483 122.911 120.400 0.046 0.000 2.360 166 K HA 0.057 4.382 4.320 0.008 0.000 0.201 166 K C 1.878 178.502 176.600 0.041 0.000 1.046 166 K CA 1.262 57.556 56.287 0.010 0.000 0.945 166 K CB -1.113 31.371 32.500 -0.028 0.000 0.750 166 K HN 0.798 nan 8.250 nan 0.000 0.464 167 A N 1.016 123.890 122.820 0.091 0.000 1.855 167 A HA -0.175 4.149 4.320 0.008 0.000 0.215 167 A C 2.445 180.049 177.584 0.032 0.000 1.191 167 A CA 1.748 53.818 52.037 0.056 0.000 0.613 167 A CB -0.304 18.729 19.000 0.055 0.000 0.829 167 A HN 0.597 nan 8.150 nan 0.000 0.442 168 Q N -0.120 119.707 119.800 0.045 0.000 2.119 168 Q HA 0.014 4.359 4.340 0.008 0.000 0.201 168 Q C 1.962 177.970 176.000 0.012 0.000 0.972 168 Q CA 1.297 57.113 55.803 0.021 0.000 0.847 168 Q CB -0.402 28.352 28.738 0.026 0.000 0.903 168 Q HN 0.677 nan 8.270 nan 0.000 0.433 169 L N -0.005 121.227 121.223 0.016 0.000 2.093 169 L HA -0.166 4.179 4.340 0.008 0.000 0.208 169 L C 2.665 179.530 176.870 -0.007 0.000 1.085 169 L CA 1.590 56.429 54.840 -0.002 0.000 0.755 169 L CB -0.650 41.402 42.059 -0.011 0.000 0.904 169 L HN 0.368 nan 8.230 nan 0.000 0.435 170 E N 0.636 120.833 120.200 -0.004 0.000 2.299 170 E HA -0.067 4.287 4.350 0.008 0.000 0.193 170 E C 2.294 178.890 176.600 -0.007 0.000 0.998 170 E CA 1.146 57.541 56.400 -0.008 0.000 0.851 170 E CB -0.567 29.129 29.700 -0.007 0.000 0.795 170 E HN 0.552 nan 8.360 nan 0.000 0.492 171 K N 0.044 120.441 120.400 -0.005 0.000 2.243 171 K HA 0.564 4.889 4.320 0.008 0.000 0.201 171 K C 2.402 178.996 176.600 -0.010 0.000 1.051 171 K CA 1.227 57.509 56.287 -0.007 0.000 0.970 171 K CB -0.334 32.161 32.500 -0.008 0.000 0.755 171 K HN 0.653 nan 8.250 nan 0.000 0.465 172 A N -0.853 121.962 122.820 -0.010 0.000 2.095 172 A HA 0.455 4.780 4.320 0.008 0.000 0.212 172 A C 2.199 179.776 177.584 -0.012 0.000 1.162 172 A CA 1.232 53.262 52.037 -0.012 0.000 0.753 172 A CB -0.295 18.698 19.000 -0.012 0.000 0.840 172 A HN 1.471 nan 8.150 nan 0.000 0.468 173 G N -0.695 108.098 108.800 -0.012 0.000 2.155 173 G HA2 -0.250 3.715 3.960 0.008 0.000 0.257 173 G HA3 -0.250 3.715 3.960 0.008 0.000 0.257 173 G C 0.809 175.700 174.900 -0.015 0.000 0.983 173 G CA 0.971 46.064 45.100 -0.013 0.000 0.676 173 G HN 1.616 nan 8.290 nan 0.000 0.528 174 V N -3.725 116.179 119.914 -0.017 0.000 3.337 174 V HA 0.728 4.852 4.120 0.008 0.000 0.343 174 V C 1.684 177.762 176.094 -0.027 0.000 1.302 174 V CA 1.553 63.840 62.300 -0.022 0.000 1.268 174 V CB -0.549 31.261 31.823 -0.022 0.000 1.185 174 V HN 0.764 nan 8.190 nan 0.000 0.447 175 E N -0.515 119.671 120.200 -0.025 0.000 2.208 175 E HA -0.164 4.190 4.350 0.008 0.000 0.193 175 E C 1.948 178.530 176.600 -0.029 0.000 0.988 175 E CA 1.836 58.219 56.400 -0.028 0.000 0.828 175 E CB -1.202 28.485 29.700 -0.023 0.000 0.763 175 E HN 1.106 nan 8.360 nan 0.000 0.478 176 H N -1.576 117.480 119.070 -0.023 0.000 2.428 176 H HA 0.214 4.774 4.556 0.008 0.000 0.296 176 H C 2.489 177.799 175.328 -0.030 0.000 1.062 176 H CA 2.598 58.633 56.048 -0.021 0.000 1.350 176 H CB -0.856 28.898 29.762 -0.014 0.000 1.403 176 H HN 0.733 nan 8.280 nan 0.000 0.533 177 Q N 0.211 119.992 119.800 -0.033 0.000 2.167 177 Q HA 0.175 4.519 4.340 0.008 0.000 0.202 177 Q C 2.493 178.460 176.000 -0.055 0.000 0.970 177 Q CA 1.588 57.368 55.803 -0.039 0.000 0.855 177 Q CB -0.516 28.201 28.738 -0.035 0.000 0.911 177 Q HN 0.710 nan 8.270 nan 0.000 0.438 178 L N -0.133 121.053 121.223 -0.062 0.000 2.179 178 L HA 0.093 4.438 4.340 0.008 0.000 0.208 178 L C 2.937 179.734 176.870 -0.122 0.000 1.096 178 L CA 1.928 56.714 54.840 -0.089 0.000 0.779 178 L CB -0.424 41.584 42.059 -0.085 0.000 0.922 178 L HN 0.461 nan 8.230 nan 0.000 0.443 179 R N 0.071 120.515 120.500 -0.094 0.000 2.081 179 R HA -0.108 4.237 4.340 0.008 0.000 0.235 179 R C 2.346 178.600 176.300 -0.076 0.000 1.131 179 R CA 2.103 58.148 56.100 -0.091 0.000 0.960 179 R CB -1.870 28.412 30.300 -0.030 0.000 0.856 179 R HN 0.528 nan 8.270 nan 0.000 0.436 180 R N -0.218 120.249 120.500 -0.055 0.000 2.075 180 R HA 0.088 4.433 4.340 0.008 0.000 0.226 180 R C 2.633 178.901 176.300 -0.054 0.000 1.114 180 R CA 2.041 58.116 56.100 -0.042 0.000 0.972 180 R CB -1.600 28.680 30.300 -0.032 0.000 0.869 180 R HN 0.798 nan 8.270 nan 0.000 0.437 181 E N 0.361 120.519 120.200 -0.069 0.000 2.085 181 E HA -0.071 4.283 4.350 0.008 0.000 0.194 181 E C 2.306 178.860 176.600 -0.076 0.000 0.994 181 E CA 1.574 57.930 56.400 -0.073 0.000 0.801 181 E CB -0.920 28.732 29.700 -0.080 0.000 0.743 181 E HN 0.395 nan 8.360 nan 0.000 0.453 182 V N 1.085 120.929 119.914 -0.118 0.000 2.515 182 V HA -0.095 4.030 4.120 0.008 0.000 0.250 182 V C 2.972 179.028 176.094 -0.064 0.000 1.058 182 V CA 2.297 64.515 62.300 -0.136 0.000 1.064 182 V CB -0.763 30.856 31.823 -0.341 0.000 0.675 182 V HN 0.785 nan 8.190 nan 0.000 0.461 183 E N 0.052 120.222 120.200 -0.051 0.000 2.110 183 E HA -0.196 4.159 4.350 0.008 0.000 0.193 183 E C 2.044 178.651 176.600 0.010 0.000 0.988 183 E CA 2.189 58.590 56.400 0.000 0.000 0.804 183 E CB -0.929 28.772 29.700 0.002 0.000 0.745 183 E HN 0.691 nan 8.360 nan 0.000 0.458 184 I N 0.216 120.782 120.570 -0.006 0.000 2.339 184 I HA 0.197 4.371 4.170 0.008 0.000 0.245 184 I C 2.901 179.029 176.117 0.017 0.000 1.096 184 I CA 2.332 63.633 61.300 0.002 0.000 1.408 184 I CB -1.669 36.323 38.000 -0.014 0.000 1.092 184 I HN 0.630 nan 8.210 nan 0.000 0.423 185 Q N 0.808 120.612 119.800 0.006 0.000 2.124 185 Q HA -0.221 4.124 4.340 0.008 0.000 0.202 185 Q C 2.468 178.485 176.000 0.028 0.000 0.977 185 Q CA 2.385 58.197 55.803 0.016 0.000 0.850 185 Q CB -1.489 27.245 28.738 -0.006 0.000 0.901 185 Q HN 1.275 nan 8.270 nan 0.000 0.429 186 S N -2.333 113.390 115.700 0.037 0.000 2.562 186 S HA 0.116 4.591 4.470 0.008 0.000 0.221 186 S C 1.731 176.376 174.600 0.075 0.000 0.975 186 S CA 1.004 59.241 58.200 0.061 0.000 0.918 186 S CB -0.632 62.630 63.200 0.102 0.000 0.772 186 S HN 1.011 nan 8.310 nan 0.000 0.531 187 H N 0.322 119.434 119.070 0.070 0.000 2.563 187 H HA 0.654 5.215 4.556 0.008 0.000 0.264 187 H C 0.775 176.164 175.328 0.101 0.000 0.957 187 H CA 0.096 56.190 56.048 0.077 0.000 1.173 187 H CB -0.105 29.692 29.762 0.058 0.000 1.420 187 H HN 0.452 nan 8.280 nan 0.000 0.551 188 L N 1.456 122.750 121.223 0.119 0.000 2.343 188 L HA 0.575 4.920 4.340 0.008 0.000 0.275 188 L C -0.250 176.739 176.870 0.198 0.000 1.056 188 L CA -0.977 53.990 54.840 0.212 0.000 0.804 188 L CB 1.741 43.944 42.059 0.240 0.000 1.203 188 L HN 0.265 nan 8.230 nan 0.000 0.440 189 R N 2.665 123.319 120.500 0.257 0.000 2.468 189 R HA 0.426 4.771 4.340 0.008 0.000 0.302 189 R C -1.294 174.939 176.300 -0.111 0.000 1.041 189 R CA -0.595 55.556 56.100 0.084 0.000 0.899 189 R CB 1.469 31.813 30.300 0.073 0.000 1.167 189 R HN 0.606 nan 8.270 nan 0.000 0.483 190 H N 3.736 122.662 119.070 -0.240 0.000 2.974 190 H HA 0.251 4.812 4.556 0.008 0.000 0.366 190 H C -1.961 173.262 175.328 -0.175 0.000 1.155 190 H CA -1.526 54.295 56.048 -0.378 0.000 1.186 190 H CB 3.043 32.464 29.762 -0.568 0.000 1.799 190 H HN 0.138 nan 8.280 nan 0.000 0.541 191 P HA -0.044 nan 4.420 nan 0.000 0.225 191 P C 0.066 177.381 177.300 0.025 0.000 1.148 191 P CA 1.051 64.066 63.100 -0.143 0.000 0.779 191 P CB 0.408 31.976 31.700 -0.220 0.000 0.780 192 N N -0.951 117.902 118.700 0.254 0.000 2.187 192 N HA 0.213 4.958 4.740 0.008 0.000 0.212 192 N C 0.109 175.674 175.510 0.091 0.000 1.152 192 N CA -0.215 52.944 53.050 0.181 0.000 0.872 192 N CB 0.394 39.001 38.487 0.199 0.000 1.025 192 N HN 0.130 nan 8.380 nan 0.000 0.514 193 I N 1.422 122.051 120.570 0.099 0.000 2.378 193 I HA 0.212 4.387 4.170 0.008 0.000 0.291 193 I C -0.527 175.604 176.117 0.023 0.000 0.992 193 I CA -1.016 60.312 61.300 0.046 0.000 1.154 193 I CB 1.792 39.837 38.000 0.075 0.000 1.315 193 I HN -0.062 nan 8.210 nan 0.000 0.448 194 L N 6.378 127.602 121.223 0.002 0.000 2.499 194 L HA 0.119 4.464 4.340 0.008 0.000 0.273 194 L C 0.447 177.283 176.870 -0.056 0.000 1.195 194 L CA 0.375 55.202 54.840 -0.022 0.000 0.882 194 L CB 0.200 42.248 42.059 -0.018 0.000 1.133 194 L HN 0.517 nan 8.230 nan 0.000 0.483 195 R N 4.015 124.437 120.500 -0.130 0.000 2.390 195 R HA 0.466 4.810 4.340 0.008 0.000 0.291 195 R C -1.165 174.921 176.300 -0.357 0.000 1.070 195 R CA -0.152 55.785 56.100 -0.271 0.000 1.014 195 R CB 0.578 30.611 30.300 -0.445 0.000 1.007 195 R HN 0.726 nan 8.270 nan 0.000 0.466 196 L N 5.586 126.658 121.223 -0.251 0.000 2.276 196 L HA 0.288 4.632 4.340 0.008 0.000 0.286 196 L C -0.356 176.438 176.870 -0.128 0.000 1.024 196 L CA -0.386 54.362 54.840 -0.153 0.000 0.826 196 L CB 0.846 42.890 42.059 -0.026 0.000 1.211 196 L HN 0.870 nan 8.230 nan 0.000 0.422 197 Y N 4.071 124.432 120.300 0.102 0.000 2.206 197 Y HA 0.279 4.833 4.550 0.007 0.000 0.292 197 Y C 1.500 177.502 175.900 0.169 0.000 1.123 197 Y CA 0.660 58.821 58.100 0.103 0.000 1.142 197 Y CB 0.242 38.727 38.460 0.041 0.000 1.006 197 Y HN 0.622 nan 8.280 nan 0.000 0.518 198 G N -1.889 107.116 108.800 0.342 0.000 2.488 198 G HA2 0.439 4.404 3.960 0.008 0.000 0.301 198 G HA3 0.439 4.404 3.960 0.008 0.000 0.301 198 G C -2.183 172.988 174.900 0.450 0.000 1.339 198 G CA -0.399 44.945 45.100 0.406 0.000 0.803 198 G HN 0.064 nan 8.290 nan 0.000 0.482 199 Y N -1.455 119.039 120.300 0.324 0.000 2.670 199 Y HA 0.878 5.431 4.550 0.006 0.000 0.334 199 Y C -1.192 175.009 175.900 0.502 0.000 1.185 199 Y CA -2.493 55.792 58.100 0.307 0.000 1.053 199 Y CB 1.443 39.994 38.460 0.152 0.000 1.298 199 Y HN 1.490 nan 8.280 nan 0.000 0.459 200 F N -1.066 118.936 119.950 0.087 0.000 2.769 200 F HA 0.664 5.196 4.527 0.009 0.000 0.313 200 F C -2.066 173.806 175.800 0.120 0.000 1.146 200 F CA -1.217 56.732 58.000 -0.085 0.000 0.934 200 F CB 1.088 40.121 39.000 0.055 0.000 1.283 200 F HN 0.836 nan 8.300 nan 0.000 0.443 201 H N -0.679 118.518 119.070 0.211 0.000 2.572 201 H HA 0.838 5.399 4.556 0.009 0.000 0.359 201 H C -0.496 174.951 175.328 0.199 0.000 1.134 201 H CA -0.303 55.791 56.048 0.077 0.000 1.187 201 H CB 0.851 30.641 29.762 0.045 0.000 1.597 201 H HN 0.945 nan 8.280 nan 0.000 0.524 202 D N 1.226 121.792 120.400 0.278 0.000 2.466 202 D HA 0.596 5.240 4.640 0.008 0.000 0.271 202 D C 1.619 178.027 176.300 0.181 0.000 1.193 202 D CA -0.112 54.064 54.000 0.295 0.000 1.103 202 D CB -0.244 40.787 40.800 0.386 0.000 1.184 202 D HN 0.732 nan 8.370 nan 0.000 0.593 203 A N -1.533 121.370 122.820 0.138 0.000 1.877 203 A HA 0.161 4.485 4.320 0.008 0.000 0.216 203 A C 2.247 179.867 177.584 0.059 0.000 1.186 203 A CA 3.229 55.324 52.037 0.096 0.000 0.620 203 A CB -0.497 18.559 19.000 0.093 0.000 0.822 203 A HN 0.671 nan 8.150 nan 0.000 0.443 204 T N -2.310 112.260 114.554 0.027 0.000 3.087 204 T HA 0.297 4.652 4.350 0.008 0.000 0.283 204 T C 0.045 174.675 174.700 -0.116 0.000 0.956 204 T CA -0.291 61.818 62.100 0.015 0.000 0.894 204 T CB -0.082 68.856 68.868 0.117 0.000 1.160 204 T HN 0.424 nan 8.240 nan 0.000 0.532 205 R N 0.198 120.536 120.500 -0.269 0.000 2.832 205 R HA 0.802 5.146 4.340 0.008 0.000 0.271 205 R C -1.306 174.662 176.300 -0.553 0.000 0.996 205 R CA -0.679 55.056 56.100 -0.609 0.000 0.977 205 R CB 1.783 31.468 30.300 -1.026 0.000 1.168 205 R HN 0.004 nan 8.270 nan 0.000 0.482 206 V N 2.508 122.056 119.914 -0.609 0.000 2.407 206 V HA 0.388 4.513 4.120 0.008 0.000 0.291 206 V C -1.292 174.460 176.094 -0.570 0.000 1.018 206 V CA -0.770 61.290 62.300 -0.400 0.000 0.842 206 V CB 0.924 32.675 31.823 -0.120 0.000 0.996 206 V HN 0.569 nan 8.190 nan 0.000 0.426 207 Y N 4.968 125.019 120.300 -0.416 0.000 2.342 207 Y HA 0.679 5.235 4.550 0.009 0.000 0.334 207 Y C -0.236 175.497 175.900 -0.279 0.000 1.067 207 Y CA -1.035 56.743 58.100 -0.537 0.000 1.128 207 Y CB 1.562 39.302 38.460 -1.200 0.000 1.200 207 Y HN 0.399 nan 8.280 nan 0.000 0.464 208 L N 4.731 125.957 121.223 0.006 0.000 2.316 208 L HA 0.440 4.785 4.340 0.008 0.000 0.280 208 L C -0.560 176.336 176.870 0.043 0.000 1.006 208 L CA -0.423 54.456 54.840 0.065 0.000 0.836 208 L CB 0.949 43.026 42.059 0.030 0.000 1.221 208 L HN 0.538 nan 8.230 nan 0.000 0.418 209 I N 5.242 125.861 120.570 0.083 0.000 2.311 209 I HA 0.164 4.338 4.170 0.008 0.000 0.297 209 I C -0.088 176.138 176.117 0.181 0.000 1.131 209 I CA 0.243 61.572 61.300 0.049 0.000 1.289 209 I CB -0.174 37.818 38.000 -0.012 0.000 1.446 209 I HN 0.386 nan 8.210 nan 0.000 0.524 210 L N 4.900 126.216 121.223 0.155 0.000 2.358 210 L HA 0.429 4.774 4.340 0.008 0.000 0.268 210 L C 0.714 177.740 176.870 0.260 0.000 1.032 210 L CA -0.781 54.137 54.840 0.129 0.000 0.805 210 L CB 1.166 43.268 42.059 0.072 0.000 1.253 210 L HN 0.492 nan 8.230 nan 0.000 0.452 211 E N 0.197 120.465 120.200 0.113 0.000 2.408 211 E HA -0.025 4.329 4.350 0.008 0.000 0.259 211 E C -1.619 175.140 176.600 0.265 0.000 1.110 211 E CA -0.030 56.524 56.400 0.256 0.000 0.929 211 E CB 0.730 30.462 29.700 0.054 0.000 0.971 211 E HN 0.403 nan 8.360 nan 0.000 0.438 212 Y N 1.512 121.898 120.300 0.143 0.000 2.328 212 Y HA 0.499 5.054 4.550 0.008 0.000 0.337 212 Y C -0.995 174.928 175.900 0.038 0.000 0.966 212 Y CA -0.823 57.316 58.100 0.065 0.000 1.136 212 Y CB 1.237 39.717 38.460 0.034 0.000 1.170 212 Y HN 0.459 nan 8.280 nan 0.000 0.470 213 A N 8.638 131.169 122.820 -0.482 0.000 2.341 213 A HA 0.431 4.756 4.320 0.008 0.000 0.326 213 A C -2.272 174.870 177.584 -0.738 0.000 1.402 213 A CA -1.738 50.020 52.037 -0.465 0.000 0.957 213 A CB 0.285 19.154 19.000 -0.218 0.000 1.151 213 A HN 0.761 nan 8.150 nan 0.000 0.533 214 P HA -0.113 nan 4.420 nan 0.000 0.218 214 P C 0.858 178.017 177.300 -0.236 0.000 1.149 214 P CA 0.768 63.502 63.100 -0.610 0.000 0.817 214 P CB 0.227 31.796 31.700 -0.218 0.000 0.785 215 L N -1.990 119.124 121.223 -0.182 0.000 2.612 215 L HA 0.322 4.666 4.340 0.008 0.000 0.230 215 L C 1.398 178.227 176.870 -0.069 0.000 1.140 215 L CA 0.736 55.522 54.840 -0.090 0.000 0.896 215 L CB -1.250 40.767 42.059 -0.070 0.000 1.065 215 L HN 0.075 nan 8.230 nan 0.000 0.447 216 G N -0.643 108.101 108.800 -0.094 0.000 2.584 216 G HA2 -0.248 3.716 3.960 0.008 0.000 0.229 216 G HA3 -0.248 3.716 3.960 0.008 0.000 0.229 216 G C 0.066 174.948 174.900 -0.030 0.000 1.320 216 G CA -0.243 44.832 45.100 -0.041 0.000 0.891 216 G HN 0.389 nan 8.290 nan 0.000 0.573 217 T N -2.160 112.406 114.554 0.020 0.000 2.922 217 T HA 0.581 4.936 4.350 0.008 0.000 0.285 217 T C 1.544 176.281 174.700 0.063 0.000 1.005 217 T CA 0.304 62.431 62.100 0.045 0.000 1.061 217 T CB 1.708 70.642 68.868 0.111 0.000 1.007 217 T HN 1.343 nan 8.240 nan 0.000 0.502 218 V N 1.634 121.580 119.914 0.053 0.000 2.626 218 V HA -0.085 4.040 4.120 0.008 0.000 0.252 218 V C 2.027 178.263 176.094 0.236 0.000 1.067 218 V CA 1.474 63.829 62.300 0.091 0.000 1.081 218 V CB -1.464 30.358 31.823 -0.003 0.000 0.686 218 V HN 0.939 nan 8.190 nan 0.000 0.468 219 Y N 2.095 122.454 120.300 0.099 0.000 2.181 219 Y HA -0.270 4.285 4.550 0.008 0.000 0.288 219 Y C 2.617 178.569 175.900 0.086 0.000 1.146 219 Y CA 2.495 60.652 58.100 0.096 0.000 1.164 219 Y CB -0.401 38.097 38.460 0.062 0.000 0.982 219 Y HN 0.183 nan 8.280 nan 0.000 0.515 220 R N 0.533 121.069 120.500 0.060 0.000 2.073 220 R HA -0.101 4.243 4.340 0.008 0.000 0.229 220 R C 2.102 178.399 176.300 -0.006 0.000 1.120 220 R CA 1.719 57.805 56.100 -0.023 0.000 0.967 220 R CB -1.456 28.876 30.300 0.054 0.000 0.862 220 R HN 0.539 nan 8.270 nan 0.000 0.436 221 E N 0.068 120.316 120.200 0.080 0.000 2.110 221 E HA -0.115 4.240 4.350 0.008 0.000 0.193 221 E C 1.899 178.654 176.600 0.257 0.000 0.988 221 E CA 1.259 57.754 56.400 0.158 0.000 0.804 221 E CB -0.192 29.611 29.700 0.173 0.000 0.745 221 E HN 0.396 nan 8.360 nan 0.000 0.458 222 L N 0.910 122.243 121.223 0.185 0.000 2.056 222 L HA -0.159 4.186 4.340 0.008 0.000 0.207 222 L C 2.211 178.997 176.870 -0.140 0.000 1.078 222 L CA 2.180 56.967 54.840 -0.087 0.000 0.749 222 L CB -0.699 41.248 42.059 -0.187 0.000 0.901 222 L HN 0.338 nan 8.230 nan 0.000 0.433 223 Q N -1.352 118.337 119.800 -0.185 0.000 2.311 223 Q HA -0.042 4.303 4.340 0.008 0.000 0.203 223 Q C 1.834 177.783 176.000 -0.086 0.000 0.954 223 Q CA 1.306 57.004 55.803 -0.176 0.000 0.885 223 Q CB -0.490 28.079 28.738 -0.280 0.000 0.963 223 Q HN 0.416 nan 8.270 nan 0.000 0.471 224 K N 1.431 121.806 120.400 -0.042 0.000 2.418 224 K HA 0.205 4.529 4.320 0.008 0.000 0.195 224 K C 1.478 178.090 176.600 0.020 0.000 1.035 224 K CA 0.749 57.033 56.287 -0.005 0.000 1.003 224 K CB -0.083 32.423 32.500 0.011 0.000 0.793 224 K HN 0.360 nan 8.250 nan 0.000 0.494 225 L N -1.222 120.027 121.223 0.044 0.000 3.086 225 L HA 0.158 4.503 4.340 0.008 0.000 0.274 225 L C 1.025 177.900 176.870 0.009 0.000 1.184 225 L CA 0.188 55.068 54.840 0.067 0.000 1.002 225 L CB 0.480 42.657 42.059 0.198 0.000 1.383 225 L HN 0.263 nan 8.230 nan 0.000 0.582 226 S N 0.027 115.700 115.700 -0.045 0.000 2.859 226 S HA -0.286 4.189 4.470 0.008 0.000 0.245 226 S C 0.530 175.042 174.600 -0.147 0.000 1.352 226 S CA 2.059 60.208 58.200 -0.085 0.000 2.857 226 S CB -0.546 62.614 63.200 -0.066 0.000 1.421 226 S HN 0.503 nan 8.310 nan 0.000 0.495 227 K N 0.079 120.402 120.400 -0.128 0.000 2.433 227 K HA 0.691 5.016 4.320 0.008 0.000 0.252 227 K C -1.391 175.207 176.600 -0.003 0.000 1.015 227 K CA -0.728 55.461 56.287 -0.164 0.000 0.860 227 K CB 1.034 33.459 32.500 -0.125 0.000 1.359 227 K HN 0.104 nan 8.250 nan 0.000 0.452 228 F N 1.515 121.486 119.950 0.036 0.000 2.480 228 F HA 0.186 4.717 4.527 0.007 0.000 0.329 228 F C 0.468 176.274 175.800 0.011 0.000 1.091 228 F CA -1.880 56.118 58.000 -0.002 0.000 0.972 228 F CB 0.865 39.849 39.000 -0.026 0.000 1.150 228 F HN 0.563 nan 8.300 nan 0.000 0.467 229 D N 0.230 120.729 120.400 0.165 0.000 2.384 229 D HA 0.058 4.702 4.640 0.008 0.000 0.244 229 D C 0.638 176.999 176.300 0.101 0.000 1.251 229 D CA -0.193 53.859 54.000 0.086 0.000 0.961 229 D CB 0.588 41.391 40.800 0.006 0.000 1.116 229 D HN 0.646 nan 8.370 nan 0.000 0.484 230 E N -0.855 119.400 120.200 0.091 0.000 2.150 230 E HA -0.192 4.162 4.350 0.008 0.000 0.193 230 E C 1.966 178.454 176.600 -0.186 0.000 0.985 230 E CA 0.856 57.298 56.400 0.071 0.000 0.814 230 E CB -0.025 29.726 29.700 0.085 0.000 0.752 230 E HN 0.497 nan 8.360 nan 0.000 0.466 231 Q N 0.746 120.436 119.800 -0.184 0.000 2.119 231 Q HA -0.161 4.184 4.340 0.008 0.000 0.201 231 Q C 2.028 177.864 176.000 -0.272 0.000 0.972 231 Q CA 1.129 56.789 55.803 -0.237 0.000 0.847 231 Q CB -0.499 28.124 28.738 -0.192 0.000 0.903 231 Q HN 0.214 nan 8.270 nan 0.000 0.433 232 R N 0.788 121.113 120.500 -0.292 0.000 2.073 232 R HA -0.062 4.283 4.340 0.008 0.000 0.229 232 R C 2.005 177.987 176.300 -0.531 0.000 1.120 232 R CA 1.653 57.431 56.100 -0.536 0.000 0.967 232 R CB -0.059 29.877 30.300 -0.607 0.000 0.862 232 R HN 0.262 nan 8.270 nan 0.000 0.436 233 T N 0.720 115.200 114.554 -0.122 0.000 2.708 233 T HA -0.104 4.251 4.350 0.008 0.000 0.266 233 T C 1.846 176.666 174.700 0.200 0.000 1.037 233 T CA 1.413 63.642 62.100 0.215 0.000 1.146 233 T CB -0.332 68.845 68.868 0.516 0.000 0.865 233 T HN 0.444 nan 8.240 nan 0.000 0.435 234 A N 1.387 124.197 122.820 -0.016 0.000 1.908 234 A HA -0.145 4.179 4.320 0.008 0.000 0.218 234 A C 2.555 180.130 177.584 -0.015 0.000 1.181 234 A CA 2.170 54.164 52.037 -0.072 0.000 0.627 234 A CB -1.276 17.495 19.000 -0.381 0.000 0.818 234 A HN 0.497 nan 8.150 nan 0.000 0.445 235 T N -1.035 113.450 114.554 -0.115 0.000 2.737 235 T HA -0.128 4.227 4.350 0.008 0.000 0.265 235 T C 1.799 176.534 174.700 0.058 0.000 1.038 235 T CA 1.602 63.648 62.100 -0.090 0.000 1.144 235 T CB -0.458 68.284 68.868 -0.211 0.000 0.866 235 T HN 0.477 nan 8.240 nan 0.000 0.434 236 Y N 1.385 121.685 120.300 0.001 0.000 2.097 236 Y HA -0.076 4.479 4.550 0.008 0.000 0.282 236 Y C 2.492 178.500 175.900 0.180 0.000 1.152 236 Y CA -0.252 57.886 58.100 0.065 0.000 1.136 236 Y CB -1.024 37.440 38.460 0.008 0.000 0.975 236 Y HN 0.138 nan 8.280 nan 0.000 0.498 237 I N -0.355 120.462 120.570 0.412 0.000 2.208 237 I HA -0.290 3.884 4.170 0.008 0.000 0.245 237 I C 2.179 178.418 176.117 0.203 0.000 1.097 237 I CA 1.783 63.271 61.300 0.313 0.000 1.363 237 I CB -1.725 36.471 38.000 0.327 0.000 1.051 237 I HN 0.217 nan 8.210 nan 0.000 0.413 238 T N 0.626 115.279 114.554 0.166 0.000 2.708 238 T HA -0.182 4.173 4.350 0.008 0.000 0.266 238 T C 1.775 176.544 174.700 0.115 0.000 1.037 238 T CA 1.408 63.579 62.100 0.119 0.000 1.146 238 T CB -0.248 68.667 68.868 0.078 0.000 0.865 238 T HN 0.432 nan 8.240 nan 0.000 0.435 239 E N 0.663 120.942 120.200 0.130 0.000 2.153 239 E HA -0.031 4.324 4.350 0.008 0.000 0.194 239 E C 2.232 178.889 176.600 0.094 0.000 0.988 239 E CA 0.655 57.128 56.400 0.122 0.000 0.811 239 E CB -0.256 29.526 29.700 0.137 0.000 0.746 239 E HN 0.395 nan 8.360 nan 0.000 0.466 240 L N 0.554 121.840 121.223 0.104 0.000 2.005 240 L HA -0.168 4.177 4.340 0.008 0.000 0.207 240 L C 2.589 179.473 176.870 0.024 0.000 1.072 240 L CA 1.058 55.930 54.840 0.053 0.000 0.744 240 L CB -0.398 41.716 42.059 0.091 0.000 0.895 240 L HN 0.141 nan 8.230 nan 0.000 0.433 241 A N 0.006 122.866 122.820 0.066 0.000 1.940 241 A HA -0.242 4.083 4.320 0.008 0.000 0.219 241 A C 1.999 179.611 177.584 0.047 0.000 1.176 241 A CA 2.043 54.119 52.037 0.066 0.000 0.631 241 A CB -0.616 18.442 19.000 0.096 0.000 0.814 241 A HN 0.465 nan 8.150 nan 0.000 0.446 242 N N 0.449 119.182 118.700 0.054 0.000 2.058 242 N HA -0.101 4.644 4.740 0.008 0.000 0.191 242 N C 1.912 177.368 175.510 -0.090 0.000 1.037 242 N CA 1.760 54.846 53.050 0.060 0.000 0.848 242 N CB -0.712 37.860 38.487 0.141 0.000 1.021 242 N HN 0.449 nan 8.380 nan 0.000 0.422 243 A N 0.885 123.577 122.820 -0.213 0.000 1.972 243 A HA -0.033 4.291 4.320 0.008 0.000 0.219 243 A C 2.357 179.799 177.584 -0.237 0.000 1.169 243 A CA 0.914 52.681 52.037 -0.451 0.000 0.635 243 A CB -0.577 18.262 19.000 -0.269 0.000 0.810 243 A HN 0.220 nan 8.150 nan 0.000 0.446 244 L N -1.386 119.731 121.223 -0.177 0.000 2.131 244 L HA -0.066 4.279 4.340 0.008 0.000 0.206 244 L C 2.835 179.517 176.870 -0.312 0.000 1.087 244 L CA 1.226 55.894 54.840 -0.287 0.000 0.767 244 L CB -0.380 41.543 42.059 -0.227 0.000 0.917 244 L HN 0.455 nan 8.230 nan 0.000 0.441 245 S N -0.753 114.908 115.700 -0.064 0.000 2.399 245 S HA -0.250 4.225 4.470 0.008 0.000 0.231 245 S C 2.018 176.661 174.600 0.071 0.000 1.022 245 S CA 1.172 59.410 58.200 0.064 0.000 0.983 245 S CB -0.263 63.001 63.200 0.106 0.000 0.803 245 S HN 0.489 nan 8.310 nan 0.000 0.480 246 Y N 0.984 121.230 120.300 -0.089 0.000 2.220 246 Y HA -0.080 4.474 4.550 0.007 0.000 0.291 246 Y C 2.509 178.375 175.900 -0.057 0.000 1.129 246 Y CA 1.381 59.449 58.100 -0.053 0.000 1.161 246 Y CB -0.854 37.544 38.460 -0.104 0.000 0.997 246 Y HN 0.368 nan 8.280 nan 0.000 0.522 247 C N 0.132 119.330 119.300 -0.169 0.000 2.446 247 C HA -0.161 4.304 4.460 0.008 0.000 0.277 247 C C 2.481 177.390 174.990 -0.135 0.000 1.275 247 C CA 1.649 60.538 59.018 -0.215 0.000 1.727 247 C CB -1.530 26.109 27.740 -0.169 0.000 2.010 247 C HN 0.664 nan 8.230 nan 0.000 0.486 248 H N 0.657 119.699 119.070 -0.046 0.000 2.457 248 H HA -0.098 4.463 4.556 0.008 0.000 0.294 248 H C 2.404 177.703 175.328 -0.048 0.000 1.064 248 H CA 1.450 57.482 56.048 -0.027 0.000 1.330 248 H CB 0.039 29.805 29.762 0.007 0.000 1.395 248 H HN 0.587 nan 8.280 nan 0.000 0.541 249 S N 0.186 115.907 115.700 0.035 0.000 2.489 249 S HA -0.042 4.432 4.470 0.008 0.000 0.228 249 S C 1.864 176.413 174.600 -0.084 0.000 0.995 249 S CA 0.873 59.064 58.200 -0.015 0.000 0.934 249 S CB -0.043 63.152 63.200 -0.007 0.000 0.771 249 S HN 0.460 nan 8.310 nan 0.000 0.522 250 K N 0.383 120.685 120.400 -0.163 0.000 2.437 250 K HA 0.642 4.966 4.320 0.008 0.000 0.205 250 K C 1.041 177.594 176.600 -0.079 0.000 1.026 250 K CA 0.435 56.622 56.287 -0.166 0.000 1.153 250 K CB -1.406 30.906 32.500 -0.312 0.000 0.863 250 K HN 1.056 nan 8.250 nan 0.000 0.502 251 R N -1.149 119.335 120.500 -0.028 0.000 3.525 251 R HA -0.102 4.242 4.340 0.008 0.000 0.276 251 R C 0.008 176.318 176.300 0.016 0.000 1.116 251 R CA 1.199 57.301 56.100 0.004 0.000 0.745 251 R CB -3.192 27.103 30.300 -0.009 0.000 1.185 251 R HN 0.687 nan 8.270 nan 0.000 0.454 252 V N 1.204 121.135 119.914 0.028 0.000 2.378 252 V HA 0.697 4.822 4.120 0.008 0.000 0.288 252 V C 0.571 176.736 176.094 0.120 0.000 1.016 252 V CA -0.389 61.933 62.300 0.036 0.000 0.840 252 V CB 1.690 33.508 31.823 -0.008 0.000 0.994 252 V HN 0.712 nan 8.190 nan 0.000 0.431 253 I N 1.151 121.801 120.570 0.134 0.000 2.321 253 I HA 0.500 4.674 4.170 0.008 0.000 0.291 253 I C 1.107 177.310 176.117 0.143 0.000 0.998 253 I CA -0.318 61.108 61.300 0.210 0.000 1.227 253 I CB 1.067 39.187 38.000 0.200 0.000 1.368 253 I HN 0.608 nan 8.210 nan 0.000 0.466 254 H N 7.043 126.154 119.070 0.068 0.000 2.317 254 H HA 0.014 4.575 4.556 0.008 0.000 0.304 254 H C 1.111 176.456 175.328 0.029 0.000 1.067 254 H CA 2.197 58.259 56.048 0.023 0.000 1.352 254 H CB 0.393 30.147 29.762 -0.013 0.000 1.398 254 H HN 0.869 nan 8.280 nan 0.000 0.510 255 R N -1.058 119.583 120.500 0.235 0.000 3.789 255 R HA -0.203 4.141 4.340 0.008 0.000 0.414 255 R C -0.187 176.214 176.300 0.169 0.000 0.593 255 R CA 1.603 57.786 56.100 0.138 0.000 1.562 255 R CB -1.456 28.865 30.300 0.036 0.000 2.091 255 R HN 0.347 nan 8.270 nan 0.000 0.382 256 D N 0.909 121.510 120.400 0.335 0.000 2.861 256 D HA 0.268 4.913 4.640 0.008 0.000 0.357 256 D C -0.272 176.117 176.300 0.149 0.000 1.250 256 D CA -0.486 53.635 54.000 0.202 0.000 0.802 256 D CB 0.247 41.109 40.800 0.103 0.000 1.141 256 D HN 0.343 nan 8.370 nan 0.000 0.489 257 I N -0.787 119.749 120.570 -0.057 0.000 2.472 257 I HA 0.553 4.727 4.170 0.008 0.000 0.290 257 I C -0.347 175.534 176.117 -0.393 0.000 1.016 257 I CA -0.465 60.685 61.300 -0.250 0.000 1.348 257 I CB 1.055 38.894 38.000 -0.268 0.000 1.417 257 I HN -0.006 nan 8.210 nan 0.000 0.521 258 K N 2.934 123.077 120.400 -0.429 0.000 2.639 258 K HA 0.422 4.746 4.320 0.008 0.000 0.279 258 K C -3.025 173.421 176.600 -0.257 0.000 0.976 258 K CA -1.423 54.450 56.287 -0.692 0.000 0.861 258 K CB 1.220 33.083 32.500 -1.062 0.000 1.436 258 K HN 0.077 nan 8.250 nan 0.000 0.400 259 P HA -0.288 nan 4.420 nan 0.000 0.216 259 P C 0.786 178.146 177.300 0.100 0.000 1.154 259 P CA 1.629 64.821 63.100 0.154 0.000 0.865 259 P CB 0.068 31.983 31.700 0.358 0.000 0.789 260 E N -1.070 119.122 120.200 -0.013 0.000 2.338 260 E HA -0.142 4.212 4.350 0.008 0.000 0.197 260 E C 0.759 177.320 176.600 -0.065 0.000 1.007 260 E CA 1.044 57.393 56.400 -0.085 0.000 0.849 260 E CB -1.028 28.487 29.700 -0.309 0.000 0.774 260 E HN 0.274 nan 8.360 nan 0.000 0.506 261 N N 0.340 118.993 118.700 -0.078 0.000 2.280 261 N HA 0.203 4.947 4.740 0.008 0.000 0.192 261 N C -0.379 175.096 175.510 -0.058 0.000 1.109 261 N CA 0.137 53.150 53.050 -0.061 0.000 0.855 261 N CB 0.470 38.918 38.487 -0.064 0.000 0.974 261 N HN 0.150 nan 8.380 nan 0.000 0.482 262 L N 1.085 122.282 121.223 -0.043 0.000 2.287 262 L HA 0.493 4.838 4.340 0.008 0.000 0.287 262 L C -0.330 176.506 176.870 -0.057 0.000 1.022 262 L CA -0.480 54.327 54.840 -0.056 0.000 0.814 262 L CB 1.568 43.603 42.059 -0.041 0.000 1.217 262 L HN -0.223 nan 8.230 nan 0.000 0.420 263 L N 3.961 125.138 121.223 -0.075 0.000 2.303 263 L HA 0.636 4.980 4.340 0.008 0.000 0.266 263 L C -0.694 176.112 176.870 -0.106 0.000 1.011 263 L CA -0.848 53.946 54.840 -0.078 0.000 0.818 263 L CB 2.280 44.298 42.059 -0.068 0.000 1.326 263 L HN 0.450 nan 8.230 nan 0.000 0.435 264 L N 0.793 121.952 121.223 -0.107 0.000 2.325 264 L HA 0.535 4.880 4.340 0.008 0.000 0.281 264 L C 0.586 177.390 176.870 -0.109 0.000 1.004 264 L CA -0.449 54.330 54.840 -0.101 0.000 0.823 264 L CB 1.653 43.661 42.059 -0.086 0.000 1.236 264 L HN 0.670 nan 8.230 nan 0.000 0.415 265 G N 0.549 109.299 108.800 -0.083 0.000 2.653 265 G HA2 0.163 4.128 3.960 0.008 0.000 0.265 265 G HA3 0.163 4.128 3.960 0.008 0.000 0.265 265 G C 1.044 175.899 174.900 -0.075 0.000 1.237 265 G CA 0.220 45.270 45.100 -0.083 0.000 0.946 265 G HN 0.727 nan 8.290 nan 0.000 0.522 266 S N -0.955 114.707 115.700 -0.063 0.000 2.399 266 S HA -0.021 4.453 4.470 0.008 0.000 0.231 266 S C 2.283 176.864 174.600 -0.033 0.000 1.022 266 S CA 1.455 59.627 58.200 -0.046 0.000 0.983 266 S CB -0.261 62.924 63.200 -0.026 0.000 0.803 266 S HN 0.997 nan 8.310 nan 0.000 0.480 267 A N 0.720 123.524 122.820 -0.028 0.000 2.169 267 A HA 0.544 4.869 4.320 0.008 0.000 0.212 267 A C 1.811 179.379 177.584 -0.027 0.000 1.153 267 A CA 0.725 52.747 52.037 -0.025 0.000 0.756 267 A CB -0.960 18.028 19.000 -0.020 0.000 0.813 267 A HN 1.566 nan 8.150 nan 0.000 0.471 268 G N -0.179 108.606 108.800 -0.026 0.000 2.163 268 G HA2 -0.200 3.765 3.960 0.008 0.000 0.213 268 G HA3 -0.200 3.765 3.960 0.008 0.000 0.213 268 G C -0.052 174.864 174.900 0.027 0.000 0.991 268 G CA 0.131 45.224 45.100 -0.013 0.000 0.653 268 G HN 0.856 nan 8.290 nan 0.000 0.518 269 E N 1.079 121.286 120.200 0.012 0.000 2.383 269 E HA 0.458 4.813 4.350 0.008 0.000 0.264 269 E C 0.275 176.882 176.600 0.012 0.000 1.050 269 E CA -0.700 55.720 56.400 0.034 0.000 0.896 269 E CB 1.772 31.480 29.700 0.014 0.000 0.982 269 E HN 0.432 nan 8.360 nan 0.000 0.424 270 L N 1.994 123.233 121.223 0.026 0.000 2.439 270 L HA 0.210 4.554 4.340 0.008 0.000 0.269 270 L C -0.129 176.720 176.870 -0.036 0.000 1.179 270 L CA 0.421 55.222 54.840 -0.065 0.000 0.828 270 L CB 0.402 42.421 42.059 -0.065 0.000 1.106 270 L HN 0.561 nan 8.230 nan 0.000 0.467 271 K N 5.304 125.667 120.400 -0.061 0.000 2.581 271 K HA 0.443 4.768 4.320 0.008 0.000 0.249 271 K C -1.346 175.224 176.600 -0.049 0.000 0.966 271 K CA -0.441 55.824 56.287 -0.037 0.000 0.811 271 K CB 1.622 34.102 32.500 -0.033 0.000 1.223 271 K HN 0.455 nan 8.250 nan 0.000 0.438 272 I N 3.072 123.614 120.570 -0.046 0.000 2.416 272 I HA 0.226 4.401 4.170 0.008 0.000 0.288 272 I C 0.514 176.625 176.117 -0.009 0.000 1.051 272 I CA -0.104 61.157 61.300 -0.066 0.000 1.375 272 I CB 1.179 39.107 38.000 -0.121 0.000 1.407 272 I HN 0.656 nan 8.210 nan 0.000 0.516 292 T N 0.328 114.981 114.554 0.165 0.000 2.897 292 T HA 0.473 4.828 4.350 0.008 0.000 0.294 292 T C 1.426 176.189 174.700 0.105 0.000 1.004 292 T CA -0.302 61.892 62.100 0.156 0.000 1.106 292 T CB 0.495 69.445 68.868 0.137 0.000 0.949 292 T HN 0.374 nan 8.240 nan 0.000 0.520 293 L N 3.078 124.295 121.223 -0.010 0.000 2.477 293 L HA 0.132 4.476 4.340 0.008 0.000 0.220 293 L C 2.315 179.147 176.870 -0.064 0.000 1.106 293 L CA 0.120 54.903 54.840 -0.095 0.000 0.851 293 L CB -0.188 41.687 42.059 -0.305 0.000 0.994 293 L HN 0.675 nan 8.230 nan 0.000 0.462 294 D N 0.684 121.034 120.400 -0.084 0.000 2.244 294 D HA -0.251 4.393 4.640 0.008 0.000 0.197 294 D C 1.393 177.489 176.300 -0.340 0.000 1.006 294 D CA 2.042 55.883 54.000 -0.266 0.000 0.888 294 D CB 0.011 40.509 40.800 -0.503 0.000 0.912 294 D HN 0.460 nan 8.370 nan 0.000 0.452 295 Y N -0.354 120.000 120.300 0.090 0.000 2.444 295 Y HA 0.267 4.822 4.550 0.008 0.000 0.249 295 Y C 0.967 176.977 175.900 0.185 0.000 1.134 295 Y CA -0.316 57.867 58.100 0.138 0.000 1.261 295 Y CB 0.349 38.851 38.460 0.069 0.000 1.143 295 Y HN -0.195 nan 8.280 nan 0.000 0.523 296 L N 2.981 124.291 121.223 0.146 0.000 2.397 296 L HA 0.266 4.610 4.340 0.008 0.000 0.271 296 L C -2.276 174.356 176.870 -0.396 0.000 1.148 296 L CA -1.996 52.800 54.840 -0.074 0.000 0.825 296 L CB 0.555 42.528 42.059 -0.143 0.000 1.117 296 L HN -0.139 nan 8.230 nan 0.000 0.456 297 P HA 0.199 nan 4.420 nan 0.000 0.276 297 P C -2.204 174.428 177.300 -1.113 0.000 1.252 297 P CA -1.482 60.667 63.100 -1.586 0.000 0.802 297 P CB 0.200 31.308 31.700 -0.987 0.000 1.035 298 P HA -0.195 nan 4.420 nan 0.000 0.215 298 P C 1.407 178.373 177.300 -0.557 0.000 1.153 298 P CA 1.529 64.159 63.100 -0.784 0.000 0.853 298 P CB -0.309 30.943 31.700 -0.748 0.000 0.788 299 E N -0.601 119.275 120.200 -0.540 0.000 2.204 299 E HA -0.191 4.164 4.350 0.008 0.000 0.195 299 E C 1.898 178.346 176.600 -0.253 0.000 0.990 299 E CA 1.143 57.347 56.400 -0.328 0.000 0.821 299 E CB -0.937 28.609 29.700 -0.258 0.000 0.750 299 E HN 0.274 nan 8.360 nan 0.000 0.477 300 M N 1.181 120.567 119.600 -0.356 0.000 2.191 300 M HA 0.042 4.527 4.480 0.008 0.000 0.262 300 M C 2.531 178.698 176.300 -0.222 0.000 1.083 300 M CA 1.135 56.237 55.300 -0.330 0.000 1.154 300 M CB -0.085 32.251 32.600 -0.439 0.000 1.344 300 M HN 0.207 nan 8.290 nan 0.000 0.431 301 I N -1.993 118.410 120.570 -0.278 0.000 2.454 301 I HA -0.155 4.020 4.170 0.008 0.000 0.254 301 I C 1.123 177.207 176.117 -0.055 0.000 1.156 301 I CA 1.517 62.703 61.300 -0.190 0.000 1.433 301 I CB -0.621 37.128 38.000 -0.419 0.000 1.082 301 I HN 0.276 nan 8.210 nan 0.000 0.432 302 E N 1.277 121.403 120.200 -0.124 0.000 2.489 302 E HA 0.162 4.517 4.350 0.008 0.000 0.193 302 E C 1.541 178.146 176.600 0.008 0.000 1.057 302 E CA 0.471 56.865 56.400 -0.010 0.000 0.866 302 E CB 0.192 29.856 29.700 -0.060 0.000 0.916 302 E HN 0.731 nan 8.360 nan 0.000 0.500 303 G N 2.045 110.840 108.800 -0.007 0.000 2.168 303 G HA2 -0.363 3.601 3.960 0.008 0.000 0.263 303 G HA3 -0.363 3.601 3.960 0.008 0.000 0.263 303 G C 0.320 175.234 174.900 0.023 0.000 0.977 303 G CA 0.471 45.581 45.100 0.018 0.000 0.659 303 G HN 0.198 nan 8.290 nan 0.000 0.533 304 R N -0.961 119.542 120.500 0.004 0.000 2.747 304 R HA 0.711 5.056 4.340 0.008 0.000 0.278 304 R C 1.295 177.623 176.300 0.047 0.000 1.153 304 R CA 0.301 56.405 56.100 0.006 0.000 1.206 304 R CB 0.120 30.404 30.300 -0.026 0.000 1.161 304 R HN 0.607 nan 8.270 nan 0.000 0.589 305 M N 1.080 120.684 119.600 0.006 0.000 2.228 305 M HA 0.255 4.740 4.480 0.008 0.000 0.351 305 M C -0.230 176.071 176.300 0.002 0.000 1.233 305 M CA 0.249 55.528 55.300 -0.036 0.000 1.129 305 M CB -0.634 31.929 32.600 -0.062 0.000 1.604 305 M HN 0.936 nan 8.290 nan 0.000 0.457 306 H N 0.745 119.777 119.070 -0.064 0.000 2.980 306 H HA 0.914 5.474 4.556 0.007 0.000 0.367 306 H C -0.862 174.432 175.328 -0.057 0.000 1.206 306 H CA -0.389 55.615 56.048 -0.073 0.000 1.126 306 H CB 1.219 30.928 29.762 -0.088 0.000 1.838 306 H HN 0.716 nan 8.280 nan 0.000 0.552 307 D N 0.798 121.231 120.400 0.055 0.000 3.237 307 D HA 0.145 4.790 4.640 0.008 0.000 0.227 307 D C 0.574 176.882 176.300 0.013 0.000 1.378 307 D CA -0.597 53.396 54.000 -0.012 0.000 1.066 307 D CB -0.135 40.634 40.800 -0.052 0.000 1.237 307 D HN 0.563 nan 8.370 nan 0.000 0.629 308 E N -0.683 119.459 120.200 -0.098 0.000 2.274 308 E HA 0.010 4.365 4.350 0.008 0.000 0.194 308 E C 1.414 177.908 176.600 -0.178 0.000 0.996 308 E CA 0.677 56.908 56.400 -0.281 0.000 0.840 308 E CB 0.040 29.402 29.700 -0.563 0.000 0.772 308 E HN 0.192 nan 8.360 nan 0.000 0.491 309 K N 0.195 120.557 120.400 -0.063 0.000 2.442 309 K HA -0.014 4.310 4.320 0.008 0.000 0.198 309 K C 1.823 178.467 176.600 0.073 0.000 1.042 309 K CA 0.326 56.618 56.287 0.009 0.000 0.958 309 K CB -0.330 32.178 32.500 0.013 0.000 0.766 309 K HN 0.097 nan 8.250 nan 0.000 0.474 310 V N 2.166 122.120 119.914 0.067 0.000 2.332 310 V HA -0.230 3.894 4.120 0.008 0.000 0.248 310 V C 1.582 177.771 176.094 0.158 0.000 1.055 310 V CA 1.897 64.240 62.300 0.071 0.000 1.038 310 V CB -0.300 31.539 31.823 0.027 0.000 0.651 310 V HN 0.289 nan 8.190 nan 0.000 0.450 311 D N -0.543 119.974 120.400 0.194 0.000 2.317 311 D HA -0.039 4.605 4.640 0.008 0.000 0.211 311 D C 2.027 178.443 176.300 0.193 0.000 0.966 311 D CA 0.525 54.657 54.000 0.219 0.000 0.876 311 D CB 0.181 41.167 40.800 0.310 0.000 0.927 311 D HN 0.267 nan 8.370 nan 0.000 0.519 312 L N 0.061 121.396 121.223 0.187 0.000 2.095 312 L HA -0.087 4.257 4.340 0.008 0.000 0.204 312 L C 2.305 179.264 176.870 0.149 0.000 1.080 312 L CA 0.901 55.831 54.840 0.149 0.000 0.759 312 L CB -1.142 40.992 42.059 0.126 0.000 0.914 312 L HN 0.308 nan 8.230 nan 0.000 0.439 313 W N 1.181 122.486 121.300 0.009 0.000 2.335 313 W HA -0.236 4.428 4.660 0.007 0.000 0.311 313 W C 2.407 178.927 176.519 0.002 0.000 1.213 313 W CA 1.848 59.187 57.345 -0.010 0.000 1.274 313 W CB -0.251 29.185 29.460 -0.040 0.000 1.148 313 W HN 0.131 nan 8.180 nan 0.000 0.498 314 S N 1.279 117.148 115.700 0.282 0.000 2.370 314 S HA -0.242 4.232 4.470 0.008 0.000 0.226 314 S C 1.708 176.335 174.600 0.045 0.000 1.033 314 S CA 1.603 59.921 58.200 0.197 0.000 1.011 314 S CB -0.844 62.471 63.200 0.193 0.000 0.852 314 S HN 0.238 nan 8.310 nan 0.000 0.457 315 L N 1.848 123.086 121.223 0.024 0.000 2.131 315 L HA 0.032 4.377 4.340 0.008 0.000 0.210 315 L C 2.207 179.027 176.870 -0.083 0.000 1.092 315 L CA 1.689 56.521 54.840 -0.014 0.000 0.759 315 L CB -1.212 40.867 42.059 0.033 0.000 0.903 315 L HN 0.314 nan 8.230 nan 0.000 0.435 316 G N -1.444 107.263 108.800 -0.156 0.000 2.404 316 G HA2 -0.169 3.795 3.960 0.008 0.000 0.215 316 G HA3 -0.169 3.795 3.960 0.008 0.000 0.215 316 G C 1.525 176.228 174.900 -0.328 0.000 1.174 316 G CA 0.915 45.853 45.100 -0.270 0.000 0.780 316 G HN 0.288 nan 8.290 nan 0.000 0.537 317 V N 0.833 120.525 119.914 -0.370 0.000 2.332 317 V HA -0.125 4.000 4.120 0.008 0.000 0.248 317 V C 2.845 178.836 176.094 -0.172 0.000 1.055 317 V CA 1.372 63.479 62.300 -0.322 0.000 1.038 317 V CB -0.407 31.291 31.823 -0.209 0.000 0.651 317 V HN 0.312 nan 8.190 nan 0.000 0.450 318 L N -0.988 120.144 121.223 -0.152 0.000 2.109 318 L HA -0.184 4.161 4.340 0.008 0.000 0.207 318 L C 2.601 179.135 176.870 -0.559 0.000 1.086 318 L CA 1.441 56.051 54.840 -0.384 0.000 0.760 318 L CB -0.416 41.384 42.059 -0.431 0.000 0.910 318 L HN 0.496 nan 8.230 nan 0.000 0.437 319 C N -0.885 118.274 119.300 -0.233 0.000 2.429 319 C HA -0.249 4.216 4.460 0.008 0.000 0.277 319 C C 2.764 177.763 174.990 0.015 0.000 1.262 319 C CA 0.733 59.732 59.018 -0.033 0.000 1.733 319 C CB -0.637 27.099 27.740 -0.006 0.000 2.010 319 C HN 0.595 nan 8.230 nan 0.000 0.483 320 Y N 1.358 121.551 120.300 -0.178 0.000 2.097 320 Y HA -0.212 4.342 4.550 0.008 0.000 0.282 320 Y C 2.527 178.376 175.900 -0.085 0.000 1.152 320 Y CA 2.499 60.506 58.100 -0.156 0.000 1.136 320 Y CB -0.517 37.729 38.460 -0.357 0.000 0.975 320 Y HN 0.466 nan 8.280 nan 0.000 0.498 321 E N -0.569 119.694 120.200 0.106 0.000 2.085 321 E HA -0.215 4.140 4.350 0.008 0.000 0.194 321 E C 1.976 178.643 176.600 0.112 0.000 0.994 321 E CA 1.464 57.916 56.400 0.086 0.000 0.801 321 E CB -0.314 29.413 29.700 0.045 0.000 0.743 321 E HN 0.445 nan 8.360 nan 0.000 0.453 322 F N 0.683 120.663 119.950 0.050 0.000 2.126 322 F HA -0.160 4.372 4.527 0.007 0.000 0.299 322 F C 2.177 177.979 175.800 0.003 0.000 1.096 322 F CA 0.972 58.992 58.000 0.034 0.000 1.255 322 F CB -0.769 38.440 39.000 0.349 0.000 0.997 322 F HN 0.098 nan 8.300 nan 0.000 0.479 323 L N -1.385 119.988 121.223 0.251 0.000 2.179 323 L HA -0.089 4.256 4.340 0.008 0.000 0.208 323 L C 2.026 178.989 176.870 0.156 0.000 1.096 323 L CA 0.432 55.389 54.840 0.195 0.000 0.779 323 L CB -0.366 41.788 42.059 0.158 0.000 0.922 323 L HN -0.091 nan 8.230 nan 0.000 0.443 324 V N -1.324 118.603 119.914 0.022 0.000 3.263 324 V HA 0.290 4.415 4.120 0.008 0.000 0.248 324 V C 1.661 177.794 176.094 0.065 0.000 1.145 324 V CA 0.989 63.325 62.300 0.060 0.000 1.107 324 V CB 0.368 32.010 31.823 -0.301 0.000 0.797 324 V HN 0.568 nan 8.190 nan 0.000 0.467 325 G N 0.562 109.365 108.800 0.004 0.000 2.213 325 G HA2 -0.229 3.735 3.960 0.008 0.000 0.236 325 G HA3 -0.229 3.735 3.960 0.008 0.000 0.236 325 G C 0.124 175.041 174.900 0.028 0.000 0.991 325 G CA 0.303 45.388 45.100 -0.025 0.000 0.629 325 G HN 0.500 nan 8.290 nan 0.000 0.517 326 K N 0.359 120.805 120.400 0.078 0.000 2.508 326 K HA 0.556 4.880 4.320 0.008 0.000 0.260 326 K C -2.985 173.689 176.600 0.123 0.000 0.949 326 K CA -2.168 54.175 56.287 0.092 0.000 0.834 326 K CB 3.059 35.609 32.500 0.083 0.000 1.365 326 K HN -0.058 nan 8.250 nan 0.000 0.437 327 P HA 0.083 nan 4.420 nan 0.000 0.275 327 P C -2.115 174.960 177.300 -0.374 0.000 1.228 327 P CA -1.326 61.673 63.100 -0.168 0.000 0.786 327 P CB 0.297 31.818 31.700 -0.299 0.000 0.927 328 P HA -0.082 nan 4.420 nan 0.000 0.225 328 P C 0.195 176.796 177.300 -1.164 0.000 1.148 328 P CA 1.527 63.626 63.100 -1.669 0.000 0.779 328 P CB -0.118 30.129 31.700 -2.421 0.000 0.780 329 F N -0.776 118.952 119.950 -0.370 0.000 2.683 329 F HA 0.296 4.827 4.527 0.008 0.000 0.306 329 F C 1.058 176.765 175.800 -0.155 0.000 1.102 329 F CA -1.176 56.699 58.000 -0.210 0.000 1.244 329 F CB -0.385 38.520 39.000 -0.158 0.000 1.029 329 F HN -0.151 nan 8.300 nan 0.000 0.545 330 E N 1.872 122.039 120.200 -0.054 0.000 2.481 330 E HA 0.345 4.699 4.350 0.008 0.000 0.263 330 E C -0.173 176.431 176.600 0.007 0.000 0.992 330 E CA 0.230 56.615 56.400 -0.025 0.000 0.938 330 E CB 0.647 30.329 29.700 -0.029 0.000 0.933 330 E HN 0.305 nan 8.360 nan 0.000 0.453 331 A N 3.815 126.646 122.820 0.019 0.000 2.583 331 A HA 0.316 4.641 4.320 0.008 0.000 0.289 331 A C -0.097 177.509 177.584 0.037 0.000 1.151 331 A CA -0.733 51.322 52.037 0.029 0.000 0.695 331 A CB 1.256 20.277 19.000 0.035 0.000 1.290 331 A HN 0.732 nan 8.150 nan 0.000 0.419 332 N N 0.048 118.772 118.700 0.040 0.000 2.424 332 N HA 0.043 4.787 4.740 0.008 0.000 0.178 332 N C 0.336 175.881 175.510 0.058 0.000 1.060 332 N CA 1.498 54.575 53.050 0.045 0.000 0.901 332 N CB 0.350 38.859 38.487 0.037 0.000 0.979 332 N HN 0.890 nan 8.380 nan 0.000 0.451 333 T N -3.785 110.809 114.554 0.067 0.000 2.906 333 T HA 0.221 4.575 4.350 0.008 0.000 0.295 333 T C 0.732 175.513 174.700 0.135 0.000 1.075 333 T CA -0.817 61.342 62.100 0.098 0.000 1.005 333 T CB 1.607 70.526 68.868 0.085 0.000 1.136 333 T HN 0.055 nan 8.240 nan 0.000 0.498 334 Y N 1.466 121.785 120.300 0.031 0.000 2.224 334 Y HA -0.142 4.413 4.550 0.008 0.000 0.289 334 Y C 2.496 178.433 175.900 0.063 0.000 1.146 334 Y CA 1.757 59.884 58.100 0.045 0.000 1.182 334 Y CB -0.125 38.352 38.460 0.028 0.000 0.983 334 Y HN 0.721 nan 8.280 nan 0.000 0.524 335 Q N 0.387 120.339 119.800 0.255 0.000 1.993 335 Q HA -0.156 4.188 4.340 0.008 0.000 0.202 335 Q C 2.587 178.649 176.000 0.105 0.000 0.984 335 Q CA 2.754 58.648 55.803 0.153 0.000 0.837 335 Q CB -0.864 27.931 28.738 0.094 0.000 0.902 335 Q HN 0.659 nan 8.270 nan 0.000 0.423 336 E N 0.213 120.461 120.200 0.079 0.000 2.085 336 E HA -0.204 4.150 4.350 0.008 0.000 0.194 336 E C 2.073 178.702 176.600 0.049 0.000 0.994 336 E CA 1.874 58.310 56.400 0.060 0.000 0.801 336 E CB -1.510 28.219 29.700 0.048 0.000 0.743 336 E HN 0.518 nan 8.360 nan 0.000 0.453 337 T N -0.602 113.967 114.554 0.025 0.000 2.720 337 T HA -0.142 4.213 4.350 0.008 0.000 0.268 337 T C 1.839 176.495 174.700 -0.073 0.000 1.037 337 T CA 1.254 63.341 62.100 -0.022 0.000 1.144 337 T CB -0.528 68.298 68.868 -0.070 0.000 0.864 337 T HN 0.578 nan 8.240 nan 0.000 0.444 338 Y N 2.354 122.530 120.300 -0.206 0.000 2.128 338 Y HA -0.199 4.355 4.550 0.008 0.000 0.284 338 Y C 2.770 178.584 175.900 -0.143 0.000 1.154 338 Y CA 2.321 60.291 58.100 -0.217 0.000 1.149 338 Y CB -0.520 37.830 38.460 -0.184 0.000 0.976 338 Y HN 0.196 nan 8.280 nan 0.000 0.505 339 K N 0.837 121.325 120.400 0.146 0.000 2.057 339 K HA -0.134 4.191 4.320 0.008 0.000 0.207 339 K C 2.051 178.639 176.600 -0.021 0.000 1.049 339 K CA 1.795 58.129 56.287 0.079 0.000 0.931 339 K CB -0.798 31.754 32.500 0.087 0.000 0.714 339 K HN 0.513 nan 8.250 nan 0.000 0.440 340 R N -0.445 120.046 120.500 -0.015 0.000 2.092 340 R HA 0.098 4.443 4.340 0.008 0.000 0.231 340 R C 2.425 178.645 176.300 -0.134 0.000 1.119 340 R CA 1.481 57.597 56.100 0.027 0.000 0.970 340 R CB -0.494 29.886 30.300 0.133 0.000 0.864 340 R HN 0.490 nan 8.270 nan 0.000 0.440 341 I N 0.557 120.895 120.570 -0.386 0.000 2.202 341 I HA -0.258 3.917 4.170 0.008 0.000 0.242 341 I C 2.563 178.394 176.117 -0.477 0.000 1.091 341 I CA 1.473 62.324 61.300 -0.750 0.000 1.368 341 I CB -0.356 37.245 38.000 -0.665 0.000 1.058 341 I HN 0.184 nan 8.210 nan 0.000 0.410 342 S N 1.059 116.527 115.700 -0.388 0.000 2.402 342 S HA -0.144 4.331 4.470 0.008 0.000 0.229 342 S C 2.021 176.564 174.600 -0.095 0.000 1.021 342 S CA 0.796 58.844 58.200 -0.254 0.000 0.974 342 S CB -0.461 62.574 63.200 -0.274 0.000 0.800 342 S HN 0.394 nan 8.310 nan 0.000 0.484 343 R N 0.703 121.156 120.500 -0.079 0.000 2.313 343 R HA 0.288 4.633 4.340 0.008 0.000 0.199 343 R C 0.012 176.338 176.300 0.044 0.000 0.958 343 R CA 0.404 56.486 56.100 -0.031 0.000 1.047 343 R CB -0.196 30.095 30.300 -0.014 0.000 0.955 343 R HN 0.247 nan 8.270 nan 0.000 0.481 344 V N 2.743 122.708 119.914 0.084 0.000 5.830 344 V HA -0.253 3.872 4.120 0.008 0.000 0.274 344 V C -0.243 176.117 176.094 0.443 0.000 0.632 344 V CA 1.631 64.132 62.300 0.335 0.000 0.594 344 V CB -2.016 30.066 31.823 0.432 0.000 0.249 344 V HN 0.510 nan 8.190 nan 0.000 0.697 345 E N 1.725 122.193 120.200 0.447 0.000 2.101 345 E HA 0.656 5.010 4.350 0.008 0.000 0.260 345 E C -0.509 176.209 176.600 0.196 0.000 0.897 345 E CA -0.754 55.768 56.400 0.203 0.000 0.744 345 E CB 1.349 31.088 29.700 0.066 0.000 1.140 345 E HN 0.659 nan 8.360 nan 0.000 0.419 346 F N -0.212 119.634 119.950 -0.173 0.000 2.599 346 F HA 0.728 5.260 4.527 0.008 0.000 0.311 346 F C -0.808 174.733 175.800 -0.432 0.000 1.076 346 F CA -0.948 56.746 58.000 -0.509 0.000 0.937 346 F CB 1.898 40.260 39.000 -1.063 0.000 1.282 346 F HN 0.228 nan 8.300 nan 0.000 0.460 347 T N -0.925 113.449 114.554 -0.300 0.000 2.907 347 T HA 0.702 5.057 4.350 0.008 0.000 0.292 347 T C -1.232 173.364 174.700 -0.174 0.000 1.043 347 T CA -0.707 61.234 62.100 -0.265 0.000 1.003 347 T CB 1.592 70.378 68.868 -0.136 0.000 1.084 347 T HN 0.513 nan 8.240 nan 0.000 0.483 348 F N 1.746 121.731 119.950 0.057 0.000 2.404 348 F HA 0.534 5.066 4.527 0.008 0.000 0.339 348 F C -1.874 173.814 175.800 -0.187 0.000 1.105 348 F CA -2.063 55.918 58.000 -0.032 0.000 1.087 348 F CB 0.793 39.746 39.000 -0.077 0.000 1.143 348 F HN 0.402 nan 8.300 nan 0.000 0.491 349 P HA 0.073 nan 4.420 nan 0.000 0.270 349 P C 0.101 177.135 177.300 -0.443 0.000 1.223 349 P CA -0.142 62.711 63.100 -0.413 0.000 0.785 349 P CB 0.752 31.918 31.700 -0.891 0.000 0.923 350 D N 0.131 120.363 120.400 -0.281 0.000 2.149 350 D HA -0.147 4.497 4.640 0.008 0.000 0.198 350 D C 1.530 177.757 176.300 -0.123 0.000 0.990 350 D CA 1.319 55.236 54.000 -0.138 0.000 0.839 350 D CB -0.555 40.231 40.800 -0.023 0.000 0.948 350 D HN 0.537 nan 8.370 nan 0.000 0.460 351 F N -0.161 119.792 119.950 0.006 0.000 2.451 351 F HA 0.058 4.589 4.527 0.008 0.000 0.299 351 F C 0.762 176.556 175.800 -0.009 0.000 1.101 351 F CA -0.136 57.864 58.000 0.001 0.000 1.436 351 F CB -0.787 38.215 39.000 0.004 0.000 1.074 351 F HN -0.333 nan 8.300 nan 0.000 0.553 352 V N 3.176 122.955 119.914 -0.225 0.000 2.479 352 V HA 0.084 4.208 4.120 0.008 0.000 0.281 352 V C 0.895 176.902 176.094 -0.146 0.000 1.031 352 V CA -0.281 61.938 62.300 -0.134 0.000 1.038 352 V CB 0.171 31.838 31.823 -0.259 0.000 0.981 352 V HN 0.480 nan 8.190 nan 0.000 0.478 353 T N 1.663 116.178 114.554 -0.065 0.000 2.860 353 T HA 0.336 4.690 4.350 0.008 0.000 0.299 353 T C 1.368 175.944 174.700 -0.207 0.000 1.045 353 T CA 0.169 62.234 62.100 -0.057 0.000 1.071 353 T CB 1.169 70.100 68.868 0.104 0.000 0.985 353 T HN 0.834 nan 8.240 nan 0.000 0.537 354 E N 1.393 121.508 120.200 -0.142 0.000 2.153 354 E HA 0.032 4.387 4.350 0.008 0.000 0.194 354 E C 2.349 178.845 176.600 -0.175 0.000 0.988 354 E CA 1.545 57.839 56.400 -0.177 0.000 0.811 354 E CB -1.512 28.137 29.700 -0.086 0.000 0.746 354 E HN 0.955 nan 8.360 nan 0.000 0.466 355 G N 0.421 109.174 108.800 -0.077 0.000 2.418 355 G HA2 0.004 3.969 3.960 0.008 0.000 0.217 355 G HA3 0.004 3.969 3.960 0.008 0.000 0.217 355 G C 2.012 176.584 174.900 -0.548 0.000 1.158 355 G CA 1.883 46.980 45.100 -0.004 0.000 0.771 355 G HN 0.880 nan 8.290 nan 0.000 0.545 356 A N 0.729 122.919 122.820 -1.049 0.000 1.872 356 A HA 0.085 4.410 4.320 0.008 0.000 0.214 356 A C 2.416 179.524 177.584 -0.793 0.000 1.187 356 A CA 1.505 52.695 52.037 -1.410 0.000 0.614 356 A CB -0.391 17.946 19.000 -1.106 0.000 0.826 356 A HN 0.322 nan 8.150 nan 0.000 0.442 357 R N -0.380 119.672 120.500 -0.747 0.000 2.103 357 R HA -0.214 4.130 4.340 0.008 0.000 0.242 357 R C 2.023 178.092 176.300 -0.385 0.000 1.142 357 R CA 1.881 57.426 56.100 -0.925 0.000 0.960 357 R CB -0.489 29.213 30.300 -0.997 0.000 0.858 357 R HN 0.721 nan 8.270 nan 0.000 0.439 358 D N 0.250 120.493 120.400 -0.262 0.000 2.084 358 D HA -0.182 4.463 4.640 0.008 0.000 0.194 358 D C 1.795 178.042 176.300 -0.088 0.000 0.990 358 D CA 0.994 54.950 54.000 -0.074 0.000 0.826 358 D CB -0.032 40.800 40.800 0.053 0.000 0.971 358 D HN 0.056 nan 8.370 nan 0.000 0.453 359 L N 0.400 121.449 121.223 -0.291 0.000 2.012 359 L HA -0.089 4.255 4.340 0.008 0.000 0.210 359 L C 2.154 178.883 176.870 -0.236 0.000 1.073 359 L CA 1.628 56.193 54.840 -0.459 0.000 0.748 359 L CB -0.635 40.969 42.059 -0.757 0.000 0.891 359 L HN 0.256 nan 8.230 nan 0.000 0.431 360 I N -0.935 119.514 120.570 -0.202 0.000 2.179 360 I HA -0.289 3.886 4.170 0.008 0.000 0.242 360 I C 2.355 178.455 176.117 -0.028 0.000 1.088 360 I CA 1.468 62.707 61.300 -0.102 0.000 1.357 360 I CB -0.497 37.534 38.000 0.052 0.000 1.051 360 I HN 0.218 nan 8.210 nan 0.000 0.409 361 S N 0.287 116.071 115.700 0.141 0.000 2.399 361 S HA -0.137 4.337 4.470 0.008 0.000 0.231 361 S C 2.036 176.710 174.600 0.123 0.000 1.022 361 S CA 1.135 59.479 58.200 0.240 0.000 0.983 361 S CB -0.262 63.095 63.200 0.262 0.000 0.803 361 S HN 0.380 nan 8.310 nan 0.000 0.480 362 R N 0.502 121.034 120.500 0.054 0.000 2.090 362 R HA 0.146 4.491 4.340 0.008 0.000 0.228 362 R C 2.079 178.401 176.300 0.038 0.000 1.110 362 R CA 0.821 56.954 56.100 0.055 0.000 0.973 362 R CB -0.326 30.005 30.300 0.052 0.000 0.869 362 R HN 0.342 nan 8.270 nan 0.000 0.440 363 L N 0.462 121.671 121.223 -0.024 0.000 2.156 363 L HA -0.058 4.286 4.340 0.008 0.000 0.208 363 L C 1.379 178.195 176.870 -0.090 0.000 1.095 363 L CA 0.770 55.581 54.840 -0.048 0.000 0.770 363 L CB -0.006 41.989 42.059 -0.107 0.000 0.914 363 L HN 0.152 nan 8.230 nan 0.000 0.439 364 L N 0.433 121.545 121.223 -0.184 0.000 2.888 364 L HA 0.119 4.464 4.340 0.008 0.000 0.237 364 L C 0.235 177.179 176.870 0.124 0.000 1.288 364 L CA -0.189 54.431 54.840 -0.365 0.000 1.110 364 L CB -0.302 41.338 42.059 -0.699 0.000 1.441 364 L HN 0.037 nan 8.230 nan 0.000 0.474 365 K N -0.049 120.497 120.400 0.243 0.000 2.270 365 K HA 0.025 4.349 4.320 0.008 0.000 0.276 365 K C 1.057 177.915 176.600 0.429 0.000 1.023 365 K CA -0.168 56.302 56.287 0.305 0.000 0.955 365 K CB 1.153 33.772 32.500 0.199 0.000 0.975 365 K HN 0.164 nan 8.250 nan 0.000 0.471 366 H N 2.627 121.859 119.070 0.269 0.000 2.326 366 H HA -0.095 4.466 4.556 0.008 0.000 0.301 366 H C 0.038 175.396 175.328 0.049 0.000 1.081 366 H CA 1.115 57.247 56.048 0.141 0.000 1.334 366 H CB 0.493 30.298 29.762 0.070 0.000 1.385 366 H HN 0.562 nan 8.280 nan 0.000 0.504 367 N N 1.396 120.190 118.700 0.157 0.000 2.431 367 N HA -0.020 4.725 4.740 0.008 0.000 0.265 367 N C -1.912 173.622 175.510 0.040 0.000 1.184 367 N CA -1.439 51.652 53.050 0.069 0.000 0.943 367 N CB 1.459 40.013 38.487 0.110 0.000 1.080 367 N HN 0.143 nan 8.380 nan 0.000 0.477 368 P HA -0.105 nan 4.420 nan 0.000 0.216 368 P C 1.028 178.347 177.300 0.032 0.000 1.150 368 P CA 1.152 64.256 63.100 0.006 0.000 0.843 368 P CB 0.236 31.917 31.700 -0.032 0.000 0.787 369 S N -0.522 115.193 115.700 0.026 0.000 2.419 369 S HA -0.185 4.290 4.470 0.008 0.000 0.233 369 S C 1.759 176.386 174.600 0.045 0.000 1.016 369 S CA 1.117 59.334 58.200 0.029 0.000 0.974 369 S CB -0.775 62.440 63.200 0.024 0.000 0.786 369 S HN 0.394 nan 8.310 nan 0.000 0.492 370 Q N 0.220 120.057 119.800 0.061 0.000 2.425 370 Q HA 0.139 4.484 4.340 0.008 0.000 0.204 370 Q C 0.202 176.250 176.000 0.080 0.000 0.933 370 Q CA 0.138 55.984 55.803 0.071 0.000 0.939 370 Q CB 0.203 28.991 28.738 0.083 0.000 1.044 370 Q HN 0.430 nan 8.270 nan 0.000 0.513 371 R N 2.285 122.835 120.500 0.084 0.000 2.491 371 R HA 0.142 4.487 4.340 0.008 0.000 0.283 371 R C -2.238 174.106 176.300 0.072 0.000 1.072 371 R CA -1.543 54.609 56.100 0.087 0.000 1.048 371 R CB 0.035 30.398 30.300 0.104 0.000 0.983 371 R HN 0.011 nan 8.270 nan 0.000 0.450 372 P HA -0.045 nan 4.420 nan 0.000 0.270 372 P C -0.357 176.986 177.300 0.072 0.000 1.223 372 P CA 0.181 63.326 63.100 0.075 0.000 0.785 372 P CB 0.622 32.374 31.700 0.087 0.000 0.923 373 M N 1.206 120.848 119.600 0.069 0.000 2.157 373 M HA 0.115 4.600 4.480 0.008 0.000 0.304 373 M C 1.787 178.141 176.300 0.090 0.000 1.171 373 M CA -0.168 55.174 55.300 0.070 0.000 1.157 373 M CB -0.072 32.564 32.600 0.061 0.000 1.403 373 M HN 0.209 nan 8.290 nan 0.000 0.473 374 L N 0.782 122.068 121.223 0.105 0.000 2.201 374 L HA -0.199 4.145 4.340 0.008 0.000 0.212 374 L C 3.256 180.190 176.870 0.106 0.000 1.105 374 L CA 1.398 56.308 54.840 0.117 0.000 0.775 374 L CB -0.916 41.229 42.059 0.144 0.000 0.913 374 L HN 0.927 nan 8.230 nan 0.000 0.440 375 R N 0.557 121.115 120.500 0.096 0.000 2.081 375 R HA -0.177 4.167 4.340 0.008 0.000 0.235 375 R C 1.918 178.274 176.300 0.094 0.000 1.131 375 R CA 1.814 57.967 56.100 0.088 0.000 0.960 375 R CB -1.303 29.042 30.300 0.075 0.000 0.856 375 R HN 0.514 nan 8.270 nan 0.000 0.436 376 E N 0.282 120.540 120.200 0.097 0.000 2.150 376 E HA -0.089 4.266 4.350 0.008 0.000 0.193 376 E C 2.138 178.829 176.600 0.152 0.000 0.985 376 E CA 1.171 57.639 56.400 0.114 0.000 0.814 376 E CB -0.128 29.637 29.700 0.108 0.000 0.752 376 E HN 0.351 nan 8.360 nan 0.000 0.466 377 V N 1.441 121.437 119.914 0.136 0.000 2.295 377 V HA -0.250 3.875 4.120 0.008 0.000 0.246 377 V C 2.226 178.421 176.094 0.168 0.000 1.049 377 V CA 1.548 63.934 62.300 0.144 0.000 1.024 377 V CB -0.400 31.490 31.823 0.112 0.000 0.648 377 V HN 0.257 nan 8.190 nan 0.000 0.447 378 L N -0.451 120.853 121.223 0.135 0.000 2.456 378 L HA -0.096 4.249 4.340 0.008 0.000 0.224 378 L C 2.061 179.001 176.870 0.115 0.000 1.148 378 L CA 1.259 56.170 54.840 0.119 0.000 0.825 378 L CB -0.387 41.731 42.059 0.098 0.000 0.937 378 L HN 0.400 nan 8.230 nan 0.000 0.450 379 E N -2.333 117.943 120.200 0.128 0.000 2.498 379 E HA 0.038 4.393 4.350 0.008 0.000 0.203 379 E C 0.384 177.058 176.600 0.124 0.000 1.013 379 E CA -0.225 56.237 56.400 0.104 0.000 0.927 379 E CB 0.357 30.104 29.700 0.077 0.000 1.012 379 E HN 0.322 nan 8.360 nan 0.000 0.482 380 H N 1.565 120.691 119.070 0.093 0.000 2.928 380 H HA -0.010 4.551 4.556 0.008 0.000 0.338 380 H C -1.747 173.654 175.328 0.122 0.000 1.047 380 H CA -1.087 55.031 56.048 0.116 0.000 1.435 380 H CB 1.261 31.117 29.762 0.157 0.000 1.428 380 H HN -0.099 nan 8.280 nan 0.000 0.590 381 P HA -0.180 nan 4.420 nan 0.000 0.216 381 P C 1.367 178.761 177.300 0.158 0.000 1.150 381 P CA 1.374 64.453 63.100 -0.035 0.000 0.843 381 P CB -0.165 31.460 31.700 -0.126 0.000 0.787 382 W N -0.155 121.276 121.300 0.218 0.000 2.388 382 W HA -0.106 4.559 4.660 0.007 0.000 0.294 382 W C 1.831 178.441 176.519 0.151 0.000 1.212 382 W CA 1.052 58.527 57.345 0.216 0.000 1.271 382 W CB -0.431 29.194 29.460 0.275 0.000 1.126 382 W HN -0.233 nan 8.180 nan 0.000 0.535 383 I N 0.119 120.882 120.570 0.321 0.000 2.286 383 I HA -0.240 3.934 4.170 0.008 0.000 0.245 383 I C 2.209 178.310 176.117 -0.027 0.000 1.104 383 I CA 1.751 63.103 61.300 0.086 0.000 1.397 383 I CB -1.741 36.385 38.000 0.211 0.000 1.072 383 I HN -0.067 nan 8.210 nan 0.000 0.417 384 T N 1.698 116.271 114.554 0.032 0.000 2.635 384 T HA -0.212 4.143 4.350 0.008 0.000 0.267 384 T C 1.978 176.638 174.700 -0.067 0.000 1.040 384 T CA 2.003 64.098 62.100 -0.009 0.000 1.156 384 T CB -0.398 68.476 68.868 0.010 0.000 0.863 384 T HN 0.465 nan 8.240 nan 0.000 0.430 385 A N 1.486 124.248 122.820 -0.096 0.000 2.067 385 A HA -0.054 4.270 4.320 0.008 0.000 0.219 385 A C 2.099 179.564 177.584 -0.198 0.000 1.158 385 A CA 1.206 53.166 52.037 -0.128 0.000 0.661 385 A CB -0.201 18.731 19.000 -0.113 0.000 0.801 385 A HN 0.473 nan 8.150 nan 0.000 0.452 386 N N -1.457 117.066 118.700 -0.295 0.000 2.239 386 N HA 0.076 4.820 4.740 0.008 0.000 0.208 386 N C 0.839 176.186 175.510 -0.272 0.000 1.200 386 N CA 0.384 53.223 53.050 -0.353 0.000 0.895 386 N CB 0.288 38.391 38.487 -0.640 0.000 1.085 386 N HN 0.337 nan 8.380 nan 0.000 0.500 387 S N 0.043 115.618 115.700 -0.209 0.000 2.562 387 S HA 0.384 4.859 4.470 0.008 0.000 0.256 387 S C 0.483 175.014 174.600 -0.116 0.000 1.248 387 S CA -0.030 58.084 58.200 -0.144 0.000 0.988 387 S CB 0.570 63.722 63.200 -0.080 0.000 1.035 387 S HN 0.123 nan 8.310 nan 0.000 0.548 388 S N 0.000 115.649 115.700 -0.085 0.000 2.498 388 S HA 0.000 4.475 4.470 0.008 0.000 0.327 388 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 388 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517