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 2be1_1_B DATA FIRST_RESID 111 DATA SEQUENCE NRSLNELSLS DILIAADVEG GLHAVDRRNG HIIWSIEPEN FQPLIEIQEP DATA SEQUENCE SRLETYETLI IEPFGDGNIY YFNAHQGLQK LPLSIRQLVS TSPLHLKTNX DATA SEQUENCE XXXXXXXXXE DEKVYTGSMR TIMYTINMLN GEIISAFGPG SKNGXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXENMIVI GKTIFELGIH SYDGASYNVT YSTWQQNVLD DATA SEQUENCE VPLALQNTFS KDGMCIAPFR DKSLLASDLD FRIARWVSPT FPGIIVGLFD DATA SEQUENCE VFNDLRTNEN ILVPHPFNPX XXXXXXXNKV YLDQTSNLSW FALSSQNFPS DATA SEQUENCE LVESAPISRY ASSDRWRVSS IFEDETLFKN AIMGVHQIY 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 111 N HA 0.000 nan 4.740 nan 0.000 0.220 111 N C 0.000 175.485 175.510 -0.042 0.000 1.280 111 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 111 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 112 R N -0.945 119.532 120.500 -0.039 0.000 2.167 112 R HA 0.366 4.707 4.340 0.000 0.000 0.201 112 R C 0.300 176.568 176.300 -0.052 0.000 1.024 112 R CA 0.265 56.341 56.100 -0.040 0.000 1.053 112 R CB 0.375 30.658 30.300 -0.028 0.000 0.987 112 R HN 0.034 nan 8.270 nan 0.000 0.493 113 S N 0.398 116.063 115.700 -0.057 0.000 2.779 113 S HA 0.208 4.679 4.470 0.000 0.000 0.293 113 S C 0.358 174.904 174.600 -0.091 0.000 1.150 113 S CA -0.912 57.247 58.200 -0.068 0.000 1.057 113 S CB 1.619 64.792 63.200 -0.046 0.000 1.021 113 S HN 0.292 nan 8.310 nan 0.000 0.485 114 L N 5.558 126.692 121.223 -0.147 0.000 2.197 114 L HA -0.095 4.245 4.340 0.000 0.000 0.215 114 L C 1.929 178.723 176.870 -0.126 0.000 1.095 114 L CA 2.423 57.121 54.840 -0.238 0.000 0.764 114 L CB -0.847 41.000 42.059 -0.354 0.000 0.897 114 L HN 0.881 nan 8.230 nan 0.000 0.436 115 N N 0.158 118.813 118.700 -0.075 0.000 2.005 115 N HA -0.250 4.491 4.740 0.000 0.000 0.199 115 N C 0.766 176.284 175.510 0.014 0.000 1.054 115 N CA 1.500 54.535 53.050 -0.024 0.000 0.864 115 N CB -0.338 38.135 38.487 -0.024 0.000 1.063 115 N HN 0.435 nan 8.380 nan 0.000 0.428 116 E N 0.617 120.822 120.200 0.007 0.000 2.376 116 E HA 0.193 4.543 4.350 0.000 0.000 0.266 116 E C -1.087 175.542 176.600 0.049 0.000 1.009 116 E CA 0.190 56.607 56.400 0.028 0.000 0.902 116 E CB 0.160 29.869 29.700 0.015 0.000 0.972 116 E HN 0.288 nan 8.360 nan 0.000 0.439 117 L N 2.487 123.768 121.223 0.096 0.000 5.509 117 L HA -0.081 4.260 4.340 0.000 0.000 0.233 117 L C -0.673 176.324 176.870 0.213 0.000 1.117 117 L CA -0.118 54.820 54.840 0.162 0.000 0.760 117 L CB -0.086 42.089 42.059 0.193 0.000 1.443 117 L HN 0.452 nan 8.230 nan 0.000 0.226 118 S N 2.891 118.674 115.700 0.139 0.000 2.531 118 S HA 0.515 4.985 4.470 0.000 0.000 0.279 118 S C -0.106 174.480 174.600 -0.023 0.000 1.305 118 S CA -0.399 57.839 58.200 0.063 0.000 1.058 118 S CB 0.767 63.983 63.200 0.028 0.000 0.899 118 S HN 0.465 nan 8.310 nan 0.000 0.493 119 L N 4.115 125.228 121.223 -0.184 0.000 2.369 119 L HA 0.299 4.639 4.340 0.000 0.000 0.279 119 L C 0.530 177.241 176.870 -0.264 0.000 1.108 119 L CA 0.358 54.880 54.840 -0.530 0.000 0.852 119 L CB 0.382 42.140 42.059 -0.503 0.000 1.169 119 L HN 0.626 nan 8.230 nan 0.000 0.452 120 S N 2.774 118.335 115.700 -0.231 0.000 2.579 120 S HA 0.043 4.513 4.470 0.000 0.000 0.275 120 S C 0.847 175.401 174.600 -0.076 0.000 1.345 120 S CA -0.310 57.833 58.200 -0.096 0.000 1.031 120 S CB 0.458 63.634 63.200 -0.041 0.000 0.892 120 S HN 0.775 nan 8.310 nan 0.000 0.529 121 D N 1.137 121.516 120.400 -0.035 0.000 2.347 121 D HA 0.115 4.755 4.640 0.000 0.000 0.215 121 D C 0.354 176.648 176.300 -0.011 0.000 0.976 121 D CA 0.455 54.443 54.000 -0.020 0.000 0.884 121 D CB -0.024 40.764 40.800 -0.019 0.000 0.915 121 D HN 0.337 nan 8.370 nan 0.000 0.526 122 I N 1.099 121.666 120.570 -0.005 0.000 2.532 122 I HA 0.288 4.459 4.170 0.000 0.000 0.292 122 I C 0.359 176.488 176.117 0.020 0.000 1.014 122 I CA -0.554 60.746 61.300 0.001 0.000 1.340 122 I CB 0.928 38.942 38.000 0.023 0.000 1.422 122 I HN -0.166 nan 8.210 nan 0.000 0.528 123 L N 5.675 126.908 121.223 0.017 0.000 2.409 123 L HA 0.596 4.936 4.340 0.000 0.000 0.262 123 L C -1.119 175.756 176.870 0.009 0.000 0.992 123 L CA -0.541 54.335 54.840 0.061 0.000 0.817 123 L CB 2.772 44.886 42.059 0.093 0.000 1.350 123 L HN 0.421 nan 8.230 nan 0.000 0.411 124 I N 2.961 123.574 120.570 0.072 0.000 2.436 124 I HA 0.562 4.732 4.170 0.000 0.000 0.289 124 I C -0.381 175.747 176.117 0.019 0.000 1.010 124 I CA -0.446 60.867 61.300 0.021 0.000 1.098 124 I CB 2.014 40.061 38.000 0.077 0.000 1.266 124 I HN 0.648 nan 8.210 nan 0.000 0.434 125 A N 5.363 128.126 122.820 -0.095 0.000 2.330 125 A HA 0.897 5.217 4.320 0.000 0.000 0.327 125 A C -0.573 176.938 177.584 -0.123 0.000 1.155 125 A CA -0.518 51.416 52.037 -0.171 0.000 0.803 125 A CB 1.426 20.195 19.000 -0.384 0.000 1.208 125 A HN 0.741 nan 8.150 nan 0.000 0.477 126 A N 2.483 125.226 122.820 -0.128 0.000 2.304 126 A HA 0.650 4.970 4.320 0.000 0.000 0.323 126 A C -0.360 177.237 177.584 0.021 0.000 1.195 126 A CA -0.480 51.532 52.037 -0.042 0.000 0.826 126 A CB 0.339 19.317 19.000 -0.037 0.000 1.184 126 A HN 0.956 nan 8.150 nan 0.000 0.496 127 D N 1.007 121.478 120.400 0.118 0.000 2.388 127 D HA 0.260 4.900 4.640 0.000 0.000 0.254 127 D C 0.585 176.943 176.300 0.096 0.000 1.111 127 D CA -0.506 53.540 54.000 0.077 0.000 0.993 127 D CB 1.237 42.138 40.800 0.169 0.000 1.118 127 D HN 0.196 nan 8.370 nan 0.000 0.502 128 V N 0.075 119.984 119.914 -0.007 0.000 3.217 128 V HA -0.083 4.038 4.120 0.000 0.000 0.264 128 V C 1.107 177.180 176.094 -0.036 0.000 1.135 128 V CA 1.173 63.396 62.300 -0.128 0.000 1.142 128 V CB -0.623 30.893 31.823 -0.512 0.000 0.754 128 V HN 0.496 nan 8.190 nan 0.000 0.484 129 E N 0.281 120.517 120.200 0.059 0.000 2.489 129 E HA 0.182 4.532 4.350 0.000 0.000 0.193 129 E C 1.595 178.289 176.600 0.156 0.000 1.057 129 E CA 0.732 57.189 56.400 0.095 0.000 0.866 129 E CB 0.264 30.028 29.700 0.107 0.000 0.916 129 E HN 0.706 nan 8.360 nan 0.000 0.500 130 G N 1.390 110.323 108.800 0.221 0.000 2.132 130 G HA2 -0.230 3.730 3.960 0.000 0.000 0.234 130 G HA3 -0.230 3.730 3.960 0.000 0.000 0.234 130 G C 0.556 175.749 174.900 0.488 0.000 0.989 130 G CA -0.017 45.299 45.100 0.360 0.000 0.676 130 G HN 0.472 nan 8.290 nan 0.000 0.522 131 G N -1.017 107.992 108.800 0.349 0.000 2.507 131 G HA2 0.673 4.633 3.960 0.000 0.000 0.271 131 G HA3 0.673 4.633 3.960 0.000 0.000 0.271 131 G C -0.627 174.372 174.900 0.165 0.000 1.189 131 G CA -0.439 44.817 45.100 0.260 0.000 0.859 131 G HN 0.901 nan 8.290 nan 0.000 0.542 132 L N 1.148 122.370 121.223 -0.002 0.000 2.385 132 L HA 0.550 4.890 4.340 0.000 0.000 0.273 132 L C -0.380 176.412 176.870 -0.131 0.000 0.990 132 L CA -0.773 54.036 54.840 -0.051 0.000 0.821 132 L CB 1.511 43.544 42.059 -0.044 0.000 1.279 132 L HN 0.719 nan 8.230 nan 0.000 0.412 133 H N 2.918 121.941 119.070 -0.078 0.000 2.928 133 H HA 0.808 5.364 4.556 0.000 0.000 0.371 133 H C -1.115 173.780 175.328 -0.722 0.000 1.186 133 H CA -1.287 54.586 56.048 -0.291 0.000 1.134 133 H CB 1.966 31.759 29.762 0.052 0.000 1.824 133 H HN 0.668 nan 8.280 nan 0.000 0.554 134 A N 2.005 124.121 122.820 -1.173 0.000 2.267 134 A HA 0.435 4.755 4.320 0.000 0.000 0.315 134 A C -0.403 176.893 177.584 -0.480 0.000 1.297 134 A CA -0.625 50.819 52.037 -0.989 0.000 0.865 134 A CB 0.705 18.694 19.000 -1.686 0.000 1.165 134 A HN 0.377 nan 8.150 nan 0.000 0.513 135 V N 2.537 122.328 119.914 -0.204 0.000 2.547 135 V HA 0.486 4.606 4.120 0.000 0.000 0.299 135 V C -0.573 175.465 176.094 -0.094 0.000 1.040 135 V CA -0.677 61.571 62.300 -0.086 0.000 0.913 135 V CB 1.668 33.531 31.823 0.066 0.000 0.992 135 V HN 0.864 nan 8.190 nan 0.000 0.449 136 D N 4.605 124.931 120.400 -0.122 0.000 2.339 136 D HA 0.127 4.768 4.640 0.000 0.000 0.256 136 D C 1.155 177.358 176.300 -0.162 0.000 1.214 136 D CA 0.137 54.058 54.000 -0.131 0.000 0.877 136 D CB 0.816 41.519 40.800 -0.163 0.000 1.111 136 D HN 0.666 nan 8.370 nan 0.000 0.478 137 R N 3.293 123.781 120.500 -0.020 0.000 2.355 137 R HA -0.102 4.238 4.340 0.000 0.000 0.219 137 R C 1.187 177.608 176.300 0.202 0.000 1.107 137 R CA 1.076 57.263 56.100 0.146 0.000 1.021 137 R CB 0.197 30.572 30.300 0.124 0.000 0.852 137 R HN 0.392 nan 8.270 nan 0.000 0.475 138 R N -0.830 119.646 120.500 -0.040 0.000 2.237 138 R HA 0.055 4.395 4.340 0.000 0.000 0.195 138 R C 0.723 176.881 176.300 -0.236 0.000 0.956 138 R CA 1.069 57.163 56.100 -0.011 0.000 1.029 138 R CB 0.400 30.664 30.300 -0.059 0.000 0.972 138 R HN 0.379 nan 8.270 nan 0.000 0.493 139 N N -2.541 115.714 118.700 -0.741 0.000 2.075 139 N HA 0.101 4.841 4.740 0.000 0.000 0.226 139 N C 0.674 175.282 175.510 -1.504 0.000 1.343 139 N CA 0.470 52.960 53.050 -0.934 0.000 0.881 139 N CB 0.928 39.069 38.487 -0.578 0.000 1.100 139 N HN 0.052 nan 8.380 nan 0.000 0.495 140 G N 0.160 107.879 108.800 -1.802 0.000 2.147 140 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 140 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 140 G C -0.808 173.827 174.900 -0.442 0.000 1.005 140 G CA 0.059 44.289 45.100 -1.450 0.000 0.713 140 G HN 0.584 nan 8.290 nan 0.000 0.515 141 H N -0.380 118.404 119.070 -0.476 0.000 2.848 141 H HA 0.383 4.940 4.556 0.000 0.000 0.341 141 H C 1.305 176.499 175.328 -0.224 0.000 1.060 141 H CA -0.289 55.587 56.048 -0.286 0.000 1.444 141 H CB 0.534 30.164 29.762 -0.220 0.000 1.446 141 H HN 0.272 nan 8.280 nan 0.000 0.583 142 I N 5.796 126.284 120.570 -0.137 0.000 2.243 142 I HA -0.031 4.139 4.170 0.000 0.000 0.297 142 I C 1.181 177.264 176.117 -0.057 0.000 1.161 142 I CA 0.062 61.291 61.300 -0.117 0.000 1.298 142 I CB -0.008 37.860 38.000 -0.219 0.000 1.475 142 I HN 0.630 nan 8.210 nan 0.000 0.561 143 I N 5.831 126.352 120.570 -0.081 0.000 2.264 143 I HA -0.147 4.023 4.170 0.000 0.000 0.248 143 I C 0.613 176.811 176.117 0.134 0.000 1.111 143 I CA 1.237 62.524 61.300 -0.022 0.000 1.382 143 I CB -0.269 37.679 38.000 -0.086 0.000 1.060 143 I HN 0.616 nan 8.210 nan 0.000 0.418 144 W N -1.206 120.143 121.300 0.081 0.000 3.338 144 W HA 0.515 5.175 4.660 0.000 0.000 0.299 144 W C -1.489 175.092 176.519 0.102 0.000 1.226 144 W CA -0.909 56.476 57.345 0.066 0.000 1.183 144 W CB 0.231 29.714 29.460 0.038 0.000 1.360 144 W HN -0.404 nan 8.180 nan 0.000 0.569 145 S N 1.488 117.499 115.700 0.518 0.000 2.634 145 S HA 0.820 5.291 4.470 0.000 0.000 0.296 145 S C -0.776 173.983 174.600 0.265 0.000 1.104 145 S CA -0.875 57.528 58.200 0.339 0.000 0.920 145 S CB 2.450 65.747 63.200 0.161 0.000 1.111 145 S HN 0.386 nan 8.310 nan 0.000 0.493 146 I N 1.265 121.892 120.570 0.095 0.000 2.545 146 I HA 0.366 4.536 4.170 0.000 0.000 0.292 146 I C -0.101 175.977 176.117 -0.064 0.000 1.040 146 I CA -0.536 60.770 61.300 0.011 0.000 1.068 146 I CB 1.992 40.039 38.000 0.078 0.000 1.251 146 I HN 0.544 nan 8.210 nan 0.000 0.424 147 E N 6.586 126.723 120.200 -0.106 0.000 2.349 147 E HA 0.188 4.538 4.350 0.000 0.000 0.265 147 E C -1.652 174.874 176.600 -0.123 0.000 1.064 147 E CA -1.547 54.807 56.400 -0.076 0.000 0.886 147 E CB 1.036 30.698 29.700 -0.064 0.000 1.036 147 E HN 0.345 nan 8.360 nan 0.000 0.413 148 P HA -0.014 nan 4.420 nan 0.000 0.249 148 P C 0.151 177.435 177.300 -0.027 0.000 1.229 148 P CA 0.526 63.650 63.100 0.041 0.000 0.788 148 P CB 0.453 32.232 31.700 0.132 0.000 1.072 149 E N 0.948 121.104 120.200 -0.073 0.000 2.118 149 E HA -0.175 4.175 4.350 0.000 0.000 0.195 149 E C 1.636 178.152 176.600 -0.140 0.000 0.992 149 E CA 1.281 57.636 56.400 -0.075 0.000 0.804 149 E CB -1.380 28.276 29.700 -0.074 0.000 0.741 149 E HN 0.473 nan 8.360 nan 0.000 0.458 150 N N -1.097 117.413 118.700 -0.317 0.000 2.309 150 N HA -0.045 4.695 4.740 0.000 0.000 0.182 150 N C 0.539 175.723 175.510 -0.544 0.000 1.018 150 N CA 0.622 53.348 53.050 -0.540 0.000 0.876 150 N CB 0.067 38.004 38.487 -0.917 0.000 0.972 150 N HN 0.091 nan 8.380 nan 0.000 0.434 151 F N -0.385 119.578 119.950 0.021 0.000 2.914 151 F HA 0.407 4.934 4.527 0.000 0.000 0.151 151 F C -0.422 175.389 175.800 0.018 0.000 1.533 151 F CA -1.154 56.861 58.000 0.024 0.000 0.998 151 F CB 0.384 39.404 39.000 0.034 0.000 1.957 151 F HN -0.309 nan 8.300 nan 0.000 0.325 152 Q N 0.352 120.292 119.800 0.233 0.000 2.345 152 Q HA 0.377 4.717 4.340 0.000 0.000 0.275 152 Q C -2.897 173.160 176.000 0.094 0.000 1.063 152 Q CA -2.294 53.570 55.803 0.102 0.000 0.819 152 Q CB 1.010 29.769 28.738 0.035 0.000 1.356 152 Q HN -0.044 nan 8.270 nan 0.000 0.418 153 P HA -0.153 nan 4.420 nan 0.000 0.263 153 P C -0.003 177.333 177.300 0.060 0.000 1.162 153 P CA 0.073 63.218 63.100 0.075 0.000 0.758 153 P CB 0.629 32.368 31.700 0.065 0.000 0.773 154 L N 3.619 124.884 121.223 0.069 0.000 2.131 154 L HA 0.072 4.412 4.340 0.000 0.000 0.206 154 L C 1.225 178.184 176.870 0.149 0.000 1.087 154 L CA 1.438 56.319 54.840 0.068 0.000 0.767 154 L CB -0.698 41.410 42.059 0.081 0.000 0.917 154 L HN 0.491 nan 8.230 nan 0.000 0.441 155 I N -2.524 118.129 120.570 0.139 0.000 2.569 155 I HA 0.455 4.625 4.170 0.000 0.000 0.290 155 I C -0.841 175.359 176.117 0.138 0.000 1.088 155 I CA -0.456 60.958 61.300 0.190 0.000 1.047 155 I CB 2.008 40.128 38.000 0.200 0.000 1.237 155 I HN 0.072 nan 8.210 nan 0.000 0.421 156 E N 7.253 127.537 120.200 0.141 0.000 2.502 156 E HA 0.448 4.798 4.350 0.000 0.000 0.261 156 E C -1.744 174.929 176.600 0.122 0.000 0.974 156 E CA -0.490 55.977 56.400 0.111 0.000 0.795 156 E CB 1.194 30.947 29.700 0.088 0.000 1.385 156 E HN 0.800 nan 8.360 nan 0.000 0.400 157 I N 3.211 123.858 120.570 0.129 0.000 2.353 157 I HA 0.202 4.372 4.170 0.000 0.000 0.293 157 I C -0.004 176.188 176.117 0.125 0.000 0.992 157 I CA -0.226 61.163 61.300 0.149 0.000 1.268 157 I CB 1.573 39.682 38.000 0.182 0.000 1.387 157 I HN 0.452 nan 8.210 nan 0.000 0.478 158 Q N 7.609 127.484 119.800 0.126 0.000 2.397 158 Q HA 0.272 4.612 4.340 0.000 0.000 0.260 158 Q C -1.088 174.935 176.000 0.038 0.000 1.002 158 Q CA -0.530 55.319 55.803 0.076 0.000 0.716 158 Q CB 1.353 30.129 28.738 0.062 0.000 1.258 158 Q HN 0.753 nan 8.270 nan 0.000 0.477 159 E N 3.218 123.412 120.200 -0.009 0.000 2.303 159 E HA 0.513 4.863 4.350 0.000 0.000 0.254 159 E C -2.013 174.440 176.600 -0.245 0.000 0.979 159 E CA -1.715 54.573 56.400 -0.186 0.000 0.843 159 E CB 1.548 31.250 29.700 0.003 0.000 1.245 159 E HN 0.269 nan 8.360 nan 0.000 0.413 160 P HA 0.065 nan 4.420 nan 0.000 0.226 160 P C -0.222 177.016 177.300 -0.103 0.000 1.161 160 P CA 0.352 63.308 63.100 -0.241 0.000 0.804 160 P CB 0.541 32.064 31.700 -0.295 0.000 0.829 161 S N -1.252 114.416 115.700 -0.054 0.000 2.852 161 S HA 0.124 4.595 4.470 0.000 0.000 0.302 161 S C 0.327 174.966 174.600 0.065 0.000 0.615 161 S CA -0.647 57.557 58.200 0.008 0.000 0.649 161 S CB -0.438 62.766 63.200 0.006 0.000 0.887 161 S HN -0.074 nan 8.310 nan 0.000 0.603 162 R N 3.177 123.726 120.500 0.081 0.000 2.189 162 R HA 0.165 4.505 4.340 0.000 0.000 0.223 162 R C 1.662 178.164 176.300 0.336 0.000 1.092 162 R CA 1.599 57.789 56.100 0.149 0.000 0.989 162 R CB -0.112 30.127 30.300 -0.101 0.000 0.876 162 R HN 0.646 nan 8.270 nan 0.000 0.457 163 L N -0.204 121.169 121.223 0.251 0.000 2.316 163 L HA 0.052 4.393 4.340 0.000 0.000 0.207 163 L C 2.237 179.273 176.870 0.277 0.000 1.070 163 L CA 0.535 55.580 54.840 0.341 0.000 0.820 163 L CB -0.337 41.861 42.059 0.232 0.000 0.992 163 L HN 0.232 nan 8.230 nan 0.000 0.466 164 E N -0.046 120.225 120.200 0.117 0.000 2.016 164 E HA -0.115 4.235 4.350 0.000 0.000 0.190 164 E C 1.155 177.638 176.600 -0.195 0.000 0.985 164 E CA 0.997 57.399 56.400 0.004 0.000 0.802 164 E CB -0.348 29.353 29.700 0.002 0.000 0.762 164 E HN 0.152 nan 8.360 nan 0.000 0.448 165 T N -0.577 113.901 114.554 -0.127 0.000 2.845 165 T HA 0.176 4.526 4.350 0.000 0.000 0.288 165 T C -0.863 173.803 174.700 -0.056 0.000 0.980 165 T CA -0.780 61.196 62.100 -0.205 0.000 1.071 165 T CB 0.517 69.374 68.868 -0.019 0.000 0.941 165 T HN 0.165 nan 8.240 nan 0.000 0.487 166 Y N 3.180 123.532 120.300 0.087 0.000 2.960 166 Y HA 0.447 4.997 4.550 0.001 0.000 0.393 166 Y C 0.858 176.809 175.900 0.085 0.000 1.118 166 Y CA -0.936 57.200 58.100 0.060 0.000 1.850 166 Y CB -0.611 37.643 38.460 -0.343 0.000 1.827 166 Y HN 0.633 nan 8.280 nan 0.000 0.463 167 E N -0.510 119.891 120.200 0.335 0.000 2.367 167 E HA 0.628 4.979 4.350 0.000 0.000 0.273 167 E C -0.832 175.962 176.600 0.324 0.000 0.903 167 E CA -0.859 55.700 56.400 0.266 0.000 0.764 167 E CB 2.679 32.569 29.700 0.317 0.000 1.252 167 E HN 0.061 nan 8.360 nan 0.000 0.446 168 T N 1.286 116.011 114.554 0.285 0.000 2.923 168 T HA 0.372 4.722 4.350 0.000 0.000 0.311 168 T C -1.819 173.076 174.700 0.325 0.000 1.183 168 T CA -0.640 61.608 62.100 0.246 0.000 1.020 168 T CB 1.087 69.982 68.868 0.046 0.000 1.165 168 T HN 0.234 nan 8.240 nan 0.000 0.482 169 L N 4.834 126.268 121.223 0.353 0.000 2.326 169 L HA 0.767 5.108 4.340 0.000 0.000 0.278 169 L C -1.055 175.984 176.870 0.281 0.000 1.092 169 L CA -0.136 54.909 54.840 0.341 0.000 0.810 169 L CB 0.516 42.767 42.059 0.319 0.000 1.153 169 L HN 0.619 nan 8.230 nan 0.000 0.439 170 I N 6.251 126.979 120.570 0.263 0.000 2.610 170 I HA 0.420 4.591 4.170 0.000 0.000 0.289 170 I C -0.686 175.578 176.117 0.246 0.000 1.163 170 I CA -0.487 60.962 61.300 0.247 0.000 1.044 170 I CB 1.834 39.944 38.000 0.182 0.000 1.251 170 I HN 0.522 nan 8.210 nan 0.000 0.424 171 I N 1.734 122.432 120.570 0.213 0.000 2.569 171 I HA 0.576 4.746 4.170 0.000 0.000 0.296 171 I C -0.473 175.751 176.117 0.178 0.000 1.028 171 I CA -0.577 60.819 61.300 0.159 0.000 1.082 171 I CB 2.113 40.108 38.000 -0.008 0.000 1.264 171 I HN 0.689 nan 8.210 nan 0.000 0.429 172 E N 7.806 128.135 120.200 0.215 0.000 2.217 172 E HA 0.283 4.634 4.350 0.000 0.000 0.279 172 E C -2.184 174.487 176.600 0.118 0.000 1.068 172 E CA -1.936 54.598 56.400 0.223 0.000 0.882 172 E CB 0.827 30.734 29.700 0.346 0.000 1.039 172 E HN 0.436 nan 8.360 nan 0.000 0.418 173 P HA 0.133 nan 4.420 nan 0.000 0.231 173 P C -1.393 176.157 177.300 0.416 0.000 1.811 173 P CA 0.075 63.277 63.100 0.169 0.000 1.051 173 P CB -0.755 30.982 31.700 0.061 0.000 1.951 174 F N 1.022 121.091 119.950 0.197 0.000 2.654 174 F HA 0.502 5.029 4.527 0.001 0.000 0.314 174 F C 0.622 176.554 175.800 0.219 0.000 1.116 174 F CA 0.667 58.828 58.000 0.268 0.000 1.017 174 F CB 1.417 40.610 39.000 0.321 0.000 1.285 174 F HN 0.455 nan 8.300 nan 0.000 0.448 175 G N 4.709 113.035 108.800 -0.790 0.000 2.596 175 G HA2 -0.381 3.579 3.960 0.000 0.000 0.295 175 G HA3 -0.381 3.579 3.960 0.000 0.000 0.295 175 G C 0.491 175.363 174.900 -0.047 0.000 1.240 175 G CA 0.623 45.419 45.100 -0.507 0.000 0.985 175 G HN 0.774 nan 8.290 nan 0.000 0.555 176 D N 2.450 122.822 120.400 -0.045 0.000 2.393 176 D HA 0.255 4.895 4.640 0.000 0.000 0.220 176 D C 1.732 177.955 176.300 -0.127 0.000 0.974 176 D CA 2.402 56.364 54.000 -0.064 0.000 0.931 176 D CB -0.956 39.811 40.800 -0.056 0.000 0.889 176 D HN 1.878 nan 8.370 nan 0.000 0.512 177 G N 1.506 110.216 108.800 -0.149 0.000 2.392 177 G HA2 -0.341 3.619 3.960 0.000 0.000 0.256 177 G HA3 -0.341 3.619 3.960 0.000 0.000 0.256 177 G C -0.119 174.594 174.900 -0.311 0.000 0.920 177 G CA 0.001 44.731 45.100 -0.616 0.000 1.316 177 G HN 0.398 nan 8.290 nan 0.000 0.416 178 N N -0.283 118.360 118.700 -0.095 0.000 2.508 178 N HA 0.465 5.205 4.740 0.000 0.000 0.264 178 N C 0.733 176.212 175.510 -0.051 0.000 1.216 178 N CA -0.423 52.592 53.050 -0.058 0.000 0.943 178 N CB 0.422 38.926 38.487 0.030 0.000 1.113 178 N HN 0.433 nan 8.380 nan 0.000 0.447 179 I N 2.842 123.332 120.570 -0.134 0.000 2.359 179 I HA 0.261 4.432 4.170 0.000 0.000 0.294 179 I C -0.782 175.241 176.117 -0.157 0.000 0.987 179 I CA -0.335 60.922 61.300 -0.071 0.000 1.225 179 I CB 0.656 38.609 38.000 -0.079 0.000 1.366 179 I HN 0.516 nan 8.210 nan 0.000 0.466 180 Y N 4.899 125.240 120.300 0.068 0.000 2.665 180 Y HA 0.602 5.152 4.550 0.000 0.000 0.336 180 Y C -0.968 175.058 175.900 0.210 0.000 1.085 180 Y CA -0.782 57.385 58.100 0.111 0.000 1.096 180 Y CB 2.100 40.602 38.460 0.070 0.000 1.301 180 Y HN 0.425 nan 8.280 nan 0.000 0.493 181 Y N 1.542 121.973 120.300 0.218 0.000 2.480 181 Y HA 0.529 5.080 4.550 0.001 0.000 0.329 181 Y C -2.491 173.491 175.900 0.137 0.000 1.127 181 Y CA -1.972 56.210 58.100 0.136 0.000 1.037 181 Y CB 1.348 39.854 38.460 0.076 0.000 1.320 181 Y HN 0.506 nan 8.280 nan 0.000 0.446 182 F N 7.645 127.193 119.950 -0.671 0.000 2.529 182 F HA 0.612 5.139 4.527 0.000 0.000 0.320 182 F C -1.723 173.654 175.800 -0.705 0.000 1.118 182 F CA -0.462 57.141 58.000 -0.663 0.000 0.915 182 F CB 1.294 39.998 39.000 -0.492 0.000 1.161 182 F HN 0.629 nan 8.300 nan 0.000 0.445 183 N N 4.501 122.454 118.700 -1.245 0.000 2.310 183 N HA 0.386 5.126 4.740 0.000 0.000 0.292 183 N C -0.015 174.813 175.510 -1.138 0.000 1.049 183 N CA 0.004 52.543 53.050 -0.851 0.000 0.849 183 N CB 2.026 40.209 38.487 -0.506 0.000 1.532 183 N HN 0.769 nan 8.380 nan 0.000 0.479 184 A N 2.618 124.863 122.820 -0.959 0.000 2.076 184 A HA -0.175 4.145 4.320 0.000 0.000 0.220 184 A C 1.383 178.594 177.584 -0.622 0.000 1.160 184 A CA 1.259 52.663 52.037 -1.055 0.000 0.653 184 A CB -0.800 17.128 19.000 -1.787 0.000 0.801 184 A HN 0.828 nan 8.150 nan 0.000 0.455 185 H N -0.570 118.313 119.070 -0.311 0.000 2.395 185 H HA -0.019 4.537 4.556 0.000 0.000 0.299 185 H C 0.533 175.780 175.328 -0.134 0.000 1.070 185 H CA 1.680 57.633 56.048 -0.157 0.000 1.356 185 H CB 0.036 29.742 29.762 -0.093 0.000 1.401 185 H HN 0.705 nan 8.280 nan 0.000 0.524 186 Q N -0.328 119.401 119.800 -0.117 0.000 2.144 186 Q HA 0.371 4.711 4.340 0.000 0.000 0.305 186 Q C 0.897 176.812 176.000 -0.142 0.000 0.876 186 Q CA 0.232 55.995 55.803 -0.066 0.000 1.130 186 Q CB 1.340 30.071 28.738 -0.011 0.000 1.267 186 Q HN 0.348 nan 8.270 nan 0.000 0.433 187 G N 1.439 110.071 108.800 -0.280 0.000 2.582 187 G HA2 -0.324 3.636 3.960 0.000 0.000 0.300 187 G HA3 -0.324 3.636 3.960 0.000 0.000 0.300 187 G C -0.636 173.962 174.900 -0.502 0.000 1.300 187 G CA 0.125 44.994 45.100 -0.386 0.000 0.959 187 G HN 0.497 nan 8.290 nan 0.000 0.548 188 L N 0.579 121.774 121.223 -0.047 0.000 2.275 188 L HA 0.714 5.055 4.340 0.000 0.000 0.288 188 L C 0.233 177.128 176.870 0.042 0.000 1.046 188 L CA -0.070 54.768 54.840 -0.002 0.000 0.805 188 L CB 1.345 43.380 42.059 -0.039 0.000 1.193 188 L HN 0.689 nan 8.230 nan 0.000 0.426 189 Q N 3.626 123.476 119.800 0.083 0.000 2.377 189 Q HA 0.420 4.760 4.340 0.000 0.000 0.271 189 Q C -1.171 174.985 176.000 0.261 0.000 1.077 189 Q CA -0.784 55.126 55.803 0.178 0.000 0.820 189 Q CB 2.328 31.177 28.738 0.185 0.000 1.347 189 Q HN 0.479 nan 8.270 nan 0.000 0.444 190 K N 2.753 123.252 120.400 0.164 0.000 2.262 190 K HA 0.326 4.646 4.320 0.000 0.000 0.282 190 K C -0.844 175.684 176.600 -0.119 0.000 1.066 190 K CA -0.245 55.980 56.287 -0.104 0.000 0.901 190 K CB 0.453 32.859 32.500 -0.157 0.000 1.089 190 K HN 0.540 nan 8.250 nan 0.000 0.476 191 L N 6.068 127.192 121.223 -0.165 0.000 2.436 191 L HA 0.253 4.594 4.340 0.000 0.000 0.265 191 L C -1.452 175.328 176.870 -0.150 0.000 1.168 191 L CA -1.868 52.902 54.840 -0.118 0.000 0.815 191 L CB 0.783 42.777 42.059 -0.107 0.000 1.109 191 L HN 0.610 nan 8.230 nan 0.000 0.462 192 P HA 0.206 nan 4.420 nan 0.000 0.243 192 P C -0.759 176.490 177.300 -0.084 0.000 1.668 192 P CA 0.384 63.434 63.100 -0.082 0.000 0.898 192 P CB 0.015 31.683 31.700 -0.054 0.000 1.637 193 L N -1.182 119.978 121.223 -0.105 0.000 2.376 193 L HA 0.624 4.964 4.340 0.000 0.000 0.258 193 L C 0.003 176.810 176.870 -0.106 0.000 1.013 193 L CA -0.880 53.903 54.840 -0.096 0.000 0.822 193 L CB 2.318 44.319 42.059 -0.096 0.000 1.388 193 L HN -0.152 nan 8.230 nan 0.000 0.413 194 S N -0.049 115.594 115.700 -0.095 0.000 2.548 194 S HA 0.542 5.012 4.470 0.000 0.000 0.286 194 S C 0.633 175.157 174.600 -0.127 0.000 1.098 194 S CA -0.662 57.472 58.200 -0.110 0.000 0.930 194 S CB 1.631 64.780 63.200 -0.085 0.000 1.070 194 S HN 0.618 nan 8.310 nan 0.000 0.480 195 I N 3.112 123.571 120.570 -0.185 0.000 2.179 195 I HA -0.120 4.050 4.170 0.000 0.000 0.242 195 I C 2.812 178.802 176.117 -0.211 0.000 1.088 195 I CA 1.363 62.559 61.300 -0.173 0.000 1.357 195 I CB -0.274 37.624 38.000 -0.170 0.000 1.051 195 I HN 0.846 nan 8.210 nan 0.000 0.409 196 R N 1.024 121.259 120.500 -0.442 0.000 2.112 196 R HA -0.314 4.026 4.340 0.000 0.000 0.242 196 R C 2.316 178.605 176.300 -0.018 0.000 1.137 196 R CA 2.404 58.297 56.100 -0.345 0.000 0.944 196 R CB -0.669 29.473 30.300 -0.265 0.000 0.857 196 R HN 0.411 nan 8.270 nan 0.000 0.435 197 Q N 0.066 119.838 119.800 -0.047 0.000 2.112 197 Q HA -0.210 4.131 4.340 0.000 0.000 0.206 197 Q C 2.119 178.112 176.000 -0.011 0.000 0.987 197 Q CA 1.805 57.598 55.803 -0.017 0.000 0.858 197 Q CB -0.061 28.654 28.738 -0.039 0.000 0.905 197 Q HN 0.408 nan 8.270 nan 0.000 0.420 198 L N -0.086 121.125 121.223 -0.020 0.000 1.961 198 L HA -0.184 4.156 4.340 0.000 0.000 0.210 198 L C 2.506 179.404 176.870 0.046 0.000 1.072 198 L CA 1.360 56.196 54.840 -0.006 0.000 0.749 198 L CB -1.003 41.066 42.059 0.018 0.000 0.889 198 L HN 0.084 nan 8.230 nan 0.000 0.432 199 V N -0.846 119.129 119.914 0.101 0.000 2.363 199 V HA -0.358 3.762 4.120 0.000 0.000 0.254 199 V C 2.214 178.378 176.094 0.117 0.000 1.074 199 V CA 2.035 64.425 62.300 0.150 0.000 1.069 199 V CB -0.914 31.075 31.823 0.276 0.000 0.659 199 V HN 0.480 nan 8.190 nan 0.000 0.455 200 S N -0.592 115.171 115.700 0.105 0.000 2.660 200 S HA -0.029 4.441 4.470 0.000 0.000 0.223 200 S C 1.360 175.985 174.600 0.041 0.000 0.963 200 S CA 1.024 59.271 58.200 0.079 0.000 0.932 200 S CB -0.225 63.022 63.200 0.077 0.000 0.775 200 S HN 0.865 nan 8.310 nan 0.000 0.531 201 T N -0.709 113.860 114.554 0.025 0.000 3.487 201 T HA 0.342 4.693 4.350 0.000 0.000 0.287 201 T C 0.031 174.731 174.700 -0.000 0.000 1.004 201 T CA -0.541 61.557 62.100 -0.002 0.000 0.977 201 T CB 0.030 68.876 68.868 -0.037 0.000 1.180 201 T HN 0.069 nan 8.240 nan 0.000 0.490 202 S N 2.708 118.431 115.700 0.037 0.000 2.730 202 S HA 0.747 5.217 4.470 0.000 0.000 0.284 202 S C -2.529 172.104 174.600 0.055 0.000 1.153 202 S CA -1.142 57.094 58.200 0.061 0.000 0.995 202 S CB 0.425 63.677 63.200 0.087 0.000 1.058 202 S HN 0.459 nan 8.310 nan 0.000 0.552 203 P HA 0.447 nan 4.420 nan 0.000 0.281 203 P C -1.370 175.993 177.300 0.105 0.000 1.252 203 P CA -0.512 62.649 63.100 0.101 0.000 0.778 203 P CB 0.349 32.112 31.700 0.104 0.000 0.895 204 L N 3.612 124.915 121.223 0.132 0.000 2.313 204 L HA 0.418 4.758 4.340 0.000 0.000 0.283 204 L C -0.663 176.353 176.870 0.242 0.000 1.013 204 L CA -0.536 54.367 54.840 0.105 0.000 0.816 204 L CB 0.771 42.780 42.059 -0.084 0.000 1.236 204 L HN 0.491 nan 8.230 nan 0.000 0.419 205 H N 6.243 125.384 119.070 0.119 0.000 2.539 205 H HA 0.492 5.049 4.556 0.001 0.000 0.332 205 H C -1.913 173.481 175.328 0.110 0.000 1.031 205 H CA -0.743 55.397 56.048 0.152 0.000 1.206 205 H CB 1.879 31.710 29.762 0.116 0.000 1.446 205 H HN 0.556 nan 8.280 nan 0.000 0.496 206 L N 5.617 126.693 121.223 -0.246 0.000 2.372 206 L HA 0.315 4.656 4.340 0.000 0.000 0.274 206 L C -0.472 176.261 176.870 -0.228 0.000 0.988 206 L CA -0.501 54.251 54.840 -0.147 0.000 0.833 206 L CB 1.405 43.448 42.059 -0.026 0.000 1.236 206 L HN 0.672 nan 8.230 nan 0.000 0.410 207 K N 3.506 123.830 120.400 -0.127 0.000 2.598 207 K HA 0.216 4.536 4.320 0.000 0.000 0.226 207 K C -0.161 176.425 176.600 -0.022 0.000 1.156 207 K CA -0.203 56.040 56.287 -0.073 0.000 1.122 207 K CB 0.255 32.774 32.500 0.031 0.000 1.739 207 K HN 0.750 nan 8.250 nan 0.000 0.472 208 T N 1.774 116.315 114.554 -0.022 0.000 2.849 208 T HA -0.074 4.276 4.350 0.000 0.000 0.289 208 T C -0.368 174.331 174.700 -0.002 0.000 1.010 208 T CA 0.688 62.784 62.100 -0.006 0.000 1.161 208 T CB -0.014 68.854 68.868 -0.000 0.000 0.989 208 T HN 0.660 nan 8.240 nan 0.000 0.523 221 D N 0.664 121.074 120.400 0.018 0.000 2.340 221 D HA 0.383 5.024 4.640 0.000 0.000 0.240 221 D C -1.144 175.169 176.300 0.022 0.000 1.001 221 D CA -0.420 53.598 54.000 0.030 0.000 0.888 221 D CB 1.119 41.951 40.800 0.052 0.000 1.310 221 D HN 0.382 nan 8.370 nan 0.000 0.474 222 E N 1.136 121.353 120.200 0.028 0.000 2.171 222 E HA 0.595 4.945 4.350 0.000 0.000 0.271 222 E C -0.851 175.821 176.600 0.120 0.000 0.916 222 E CA -0.977 55.416 56.400 -0.012 0.000 0.774 222 E CB 2.052 31.670 29.700 -0.136 0.000 1.128 222 E HN 0.031 nan 8.360 nan 0.000 0.403 223 K N 1.295 121.729 120.400 0.058 0.000 2.185 223 K HA 0.602 4.922 4.320 0.000 0.000 0.240 223 K C -1.487 175.181 176.600 0.113 0.000 0.983 223 K CA -1.004 55.335 56.287 0.087 0.000 0.873 223 K CB 2.357 34.869 32.500 0.019 0.000 1.118 223 K HN 0.341 nan 8.250 nan 0.000 0.441 224 V N 3.257 123.231 119.914 0.100 0.000 2.488 224 V HA 0.371 4.491 4.120 0.000 0.000 0.293 224 V C -1.874 174.241 176.094 0.036 0.000 1.027 224 V CA -0.556 61.871 62.300 0.213 0.000 0.862 224 V CB 0.689 32.723 31.823 0.351 0.000 1.008 224 V HN 0.604 nan 8.190 nan 0.000 0.428 225 Y N 4.555 124.864 120.300 0.014 0.000 2.518 225 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 225 Y C 1.050 176.942 175.900 -0.013 0.000 0.982 225 Y CA -0.550 57.529 58.100 -0.034 0.000 1.234 225 Y CB 1.285 39.731 38.460 -0.024 0.000 1.114 225 Y HN 0.690 nan 8.280 nan 0.000 0.515 226 T N -0.060 114.528 114.554 0.057 0.000 2.771 226 T HA 0.813 5.164 4.350 0.000 0.000 0.281 226 T C 0.451 175.183 174.700 0.052 0.000 0.982 226 T CA -0.695 61.444 62.100 0.066 0.000 0.978 226 T CB 1.602 70.505 68.868 0.059 0.000 0.930 226 T HN 0.683 nan 8.240 nan 0.000 0.447 227 G N 0.745 109.592 108.800 0.078 0.000 2.795 227 G HA2 0.728 4.688 3.960 0.000 0.000 0.267 227 G HA3 0.728 4.688 3.960 0.000 0.000 0.267 227 G C -0.626 174.316 174.900 0.069 0.000 1.362 227 G CA -0.714 44.438 45.100 0.087 0.000 1.048 227 G HN 1.608 nan 8.290 nan 0.000 0.547 228 S N -1.143 114.600 115.700 0.071 0.000 2.720 228 S HA 0.396 4.866 4.470 0.000 0.000 0.318 228 S C -1.299 173.298 174.600 -0.004 0.000 0.872 228 S CA -0.577 57.640 58.200 0.029 0.000 0.794 228 S CB 0.758 63.975 63.200 0.028 0.000 1.009 228 S HN 1.120 nan 8.310 nan 0.000 0.491 229 M N 5.104 124.649 119.600 -0.091 0.000 2.267 229 M HA 0.559 5.039 4.480 0.000 0.000 0.289 229 M C -1.653 174.500 176.300 -0.244 0.000 1.043 229 M CA -0.158 54.977 55.300 -0.275 0.000 0.928 229 M CB 1.924 34.319 32.600 -0.341 0.000 1.613 229 M HN 0.933 nan 8.290 nan 0.000 0.450 230 R N 1.827 122.163 120.500 -0.273 0.000 2.873 230 R HA 0.776 5.116 4.340 0.000 0.000 0.264 230 R C -0.687 175.477 176.300 -0.227 0.000 1.026 230 R CA -0.908 55.074 56.100 -0.197 0.000 1.002 230 R CB 2.263 32.478 30.300 -0.141 0.000 1.174 230 R HN 0.654 nan 8.270 nan 0.000 0.488 231 T N 1.331 115.787 114.554 -0.163 0.000 2.887 231 T HA 0.647 4.997 4.350 0.000 0.000 0.288 231 T C -0.685 173.940 174.700 -0.124 0.000 1.021 231 T CA -0.466 61.545 62.100 -0.148 0.000 1.000 231 T CB 1.019 69.815 68.868 -0.120 0.000 1.034 231 T HN 0.289 nan 8.240 nan 0.000 0.467 232 I N 2.342 122.834 120.570 -0.131 0.000 2.913 232 I HA 0.508 4.678 4.170 0.000 0.000 0.302 232 I C -1.245 174.775 176.117 -0.162 0.000 1.246 232 I CA -0.957 60.241 61.300 -0.170 0.000 1.010 232 I CB 2.545 40.404 38.000 -0.235 0.000 1.259 232 I HN 0.515 nan 8.210 nan 0.000 0.434 233 M N 4.232 123.712 119.600 -0.201 0.000 2.395 233 M HA 0.514 4.994 4.480 0.000 0.000 0.307 233 M C -1.957 174.202 176.300 -0.235 0.000 1.091 233 M CA -0.171 55.072 55.300 -0.095 0.000 0.919 233 M CB 2.028 34.646 32.600 0.030 0.000 1.662 233 M HN 0.312 nan 8.290 nan 0.000 0.440 234 Y N 0.617 120.996 120.300 0.132 0.000 2.485 234 Y HA 0.703 5.253 4.550 0.000 0.000 0.345 234 Y C 0.072 176.043 175.900 0.119 0.000 0.998 234 Y CA -0.769 57.410 58.100 0.132 0.000 1.059 234 Y CB 2.278 40.837 38.460 0.164 0.000 1.234 234 Y HN 0.634 nan 8.280 nan 0.000 0.461 235 T N 1.295 116.006 114.554 0.263 0.000 2.807 235 T HA 0.819 5.169 4.350 0.000 0.000 0.279 235 T C -0.795 173.988 174.700 0.138 0.000 0.993 235 T CA -0.577 61.630 62.100 0.179 0.000 0.970 235 T CB 0.657 69.613 68.868 0.146 0.000 0.950 235 T HN 0.492 nan 8.240 nan 0.000 0.441 236 I N 2.994 123.622 120.570 0.097 0.000 2.608 236 I HA 0.396 4.566 4.170 0.000 0.000 0.295 236 I C 0.118 176.230 176.117 -0.009 0.000 1.049 236 I CA -1.126 60.187 61.300 0.022 0.000 1.063 236 I CB 2.203 40.214 38.000 0.019 0.000 1.248 236 I HN 0.738 nan 8.210 nan 0.000 0.424 237 N N 5.975 124.623 118.700 -0.087 0.000 2.442 237 N HA 0.181 4.922 4.740 0.000 0.000 0.265 237 N C 0.548 176.015 175.510 -0.073 0.000 1.138 237 N CA -0.174 52.836 53.050 -0.068 0.000 0.956 237 N CB 1.181 39.609 38.487 -0.098 0.000 1.067 237 N HN 0.673 nan 8.380 nan 0.000 0.474 238 M N 2.927 122.572 119.600 0.075 0.000 2.066 238 M HA -0.212 4.268 4.480 0.000 0.000 0.259 238 M C 2.096 178.572 176.300 0.293 0.000 1.074 238 M CA 1.354 56.809 55.300 0.258 0.000 1.114 238 M CB -0.478 32.258 32.600 0.228 0.000 1.306 238 M HN 0.630 nan 8.290 nan 0.000 0.411 239 L N 0.845 122.166 121.223 0.162 0.000 2.095 239 L HA -0.352 3.988 4.340 0.000 0.000 0.229 239 L C 1.715 178.659 176.870 0.123 0.000 1.097 239 L CA 2.757 57.681 54.840 0.139 0.000 0.813 239 L CB -0.984 41.114 42.059 0.065 0.000 0.907 239 L HN 0.568 nan 8.230 nan 0.000 0.445 240 N N -2.545 116.105 118.700 -0.084 0.000 2.513 240 N HA 0.121 4.861 4.740 0.000 0.000 0.196 240 N C 1.341 176.396 175.510 -0.758 0.000 1.041 240 N CA 0.805 53.719 53.050 -0.226 0.000 0.916 240 N CB 0.598 38.983 38.487 -0.171 0.000 1.172 240 N HN 0.515 nan 8.380 nan 0.000 0.444 241 G N 1.168 109.319 108.800 -1.081 0.000 2.192 241 G HA2 -0.205 3.755 3.960 0.000 0.000 0.193 241 G HA3 -0.205 3.755 3.960 0.000 0.000 0.193 241 G C -0.544 173.868 174.900 -0.813 0.000 0.999 241 G CA 0.165 44.204 45.100 -1.767 0.000 0.659 241 G HN 0.665 nan 8.290 nan 0.000 0.503 242 E N 0.564 120.484 120.200 -0.467 0.000 2.338 242 E HA 0.576 4.927 4.350 0.000 0.000 0.272 242 E C 0.088 176.572 176.600 -0.193 0.000 1.029 242 E CA -0.809 55.432 56.400 -0.265 0.000 0.872 242 E CB 1.348 30.943 29.700 -0.175 0.000 1.015 242 E HN 0.304 nan 8.360 nan 0.000 0.417 243 I N 4.185 124.685 120.570 -0.118 0.000 2.363 243 I HA 0.005 4.176 4.170 0.000 0.000 0.292 243 I C 0.941 177.056 176.117 -0.003 0.000 1.075 243 I CA 0.058 61.350 61.300 -0.014 0.000 1.333 243 I CB 0.379 38.410 38.000 0.051 0.000 1.415 243 I HN 0.698 nan 8.210 nan 0.000 0.502 244 I N 4.071 124.650 120.570 0.014 0.000 2.277 244 I HA -0.080 4.090 4.170 0.000 0.000 0.243 244 I C 0.905 177.020 176.117 -0.002 0.000 1.094 244 I CA 0.858 62.161 61.300 0.005 0.000 1.393 244 I CB 0.088 38.098 38.000 0.017 0.000 1.078 244 I HN 0.703 nan 8.210 nan 0.000 0.417 245 S N -0.162 115.544 115.700 0.010 0.000 2.550 245 S HA 0.799 5.269 4.470 0.000 0.000 0.270 245 S C -0.879 173.630 174.600 -0.151 0.000 1.145 245 S CA -0.749 57.376 58.200 -0.126 0.000 0.852 245 S CB 2.182 65.302 63.200 -0.133 0.000 1.119 245 S HN 0.143 nan 8.310 nan 0.000 0.465 246 A N 1.955 124.530 122.820 -0.409 0.000 2.356 246 A HA 0.847 5.167 4.320 0.000 0.000 0.310 246 A C -1.286 175.879 177.584 -0.698 0.000 1.075 246 A CA -0.657 51.150 52.037 -0.384 0.000 0.746 246 A CB 0.498 19.413 19.000 -0.141 0.000 1.221 246 A HN 0.731 nan 8.150 nan 0.000 0.443 247 F N 1.221 121.017 119.950 -0.256 0.000 2.561 247 F HA 0.739 5.266 4.527 0.000 0.000 0.321 247 F C 0.838 176.515 175.800 -0.205 0.000 1.065 247 F CA 0.469 58.362 58.000 -0.179 0.000 0.934 247 F CB 2.645 41.572 39.000 -0.123 0.000 1.215 247 F HN 1.234 nan 8.300 nan 0.000 0.471 248 G N 2.186 111.065 108.800 0.132 0.000 2.662 248 G HA2 -0.102 3.859 3.960 0.000 0.000 0.686 248 G HA3 -0.102 3.859 3.960 0.000 0.000 0.686 248 G C -2.757 172.131 174.900 -0.019 0.000 1.271 248 G CA -1.489 43.624 45.100 0.021 0.000 0.816 248 G HN 0.431 nan 8.290 nan 0.000 0.608 249 P HA -0.129 nan 4.420 nan 0.000 0.072 249 P C 1.228 178.508 177.300 -0.034 0.000 0.894 249 P CA 2.520 65.602 63.100 -0.030 0.000 0.979 249 P CB -0.833 30.842 31.700 -0.042 0.000 1.785 250 G N -2.374 106.403 108.800 -0.037 0.000 2.704 250 G HA2 0.265 4.225 3.960 0.000 0.000 0.151 250 G HA3 0.265 4.225 3.960 0.000 0.000 0.151 250 G C -0.365 174.517 174.900 -0.030 0.000 1.372 250 G CA 0.390 45.467 45.100 -0.037 0.000 0.765 250 G HN 0.237 nan 8.290 nan 0.000 0.680 251 S N 0.385 116.041 115.700 -0.073 0.000 2.465 251 S HA 0.302 4.773 4.470 0.000 0.000 0.186 251 S C -1.524 172.978 174.600 -0.164 0.000 0.839 251 S CA -0.540 57.613 58.200 -0.077 0.000 1.037 251 S CB 0.016 63.192 63.200 -0.040 0.000 1.407 251 S HN 0.255 nan 8.310 nan 0.000 0.396 252 K N 2.995 123.308 120.400 -0.145 0.000 2.079 252 K HA 0.181 4.501 4.320 0.000 0.000 0.255 252 K C 0.694 177.090 176.600 -0.341 0.000 1.114 252 K CA 0.073 56.199 56.287 -0.269 0.000 1.056 252 K CB -0.340 32.212 32.500 0.086 0.000 1.176 252 K HN 0.606 nan 8.250 nan 0.000 0.353 253 N N 0.508 118.882 118.700 -0.543 0.000 2.374 253 N HA 0.448 5.188 4.740 0.000 0.000 0.284 253 N C 0.026 175.352 175.510 -0.307 0.000 1.280 253 N CA -0.390 52.459 53.050 -0.336 0.000 0.963 253 N CB 0.684 39.022 38.487 -0.248 0.000 1.141 253 N HN 0.468 nan 8.380 nan 0.000 0.565 276 N N 1.490 120.212 118.700 0.037 0.000 2.844 276 N HA 0.439 5.179 4.740 0.000 0.000 0.268 276 N C -0.915 174.628 175.510 0.054 0.000 1.574 276 N CA -0.066 53.013 53.050 0.047 0.000 0.838 276 N CB 0.167 38.683 38.487 0.049 0.000 1.177 276 N HN 0.233 nan 8.380 nan 0.000 0.495 277 M N -0.091 119.542 119.600 0.054 0.000 2.719 277 M HA 0.617 5.098 4.480 0.000 0.000 0.291 277 M C -0.906 175.436 176.300 0.069 0.000 1.264 277 M CA -0.977 54.360 55.300 0.061 0.000 0.811 277 M CB 2.495 35.123 32.600 0.047 0.000 1.756 277 M HN 0.145 nan 8.290 nan 0.000 0.464 278 I N 0.448 121.066 120.570 0.079 0.000 2.686 278 I HA 0.714 4.885 4.170 0.000 0.000 0.295 278 I C -1.819 174.346 176.117 0.079 0.000 1.114 278 I CA -1.111 60.236 61.300 0.078 0.000 1.038 278 I CB 2.183 40.240 38.000 0.095 0.000 1.238 278 I HN 0.557 nan 8.210 nan 0.000 0.420 279 V N 8.489 128.441 119.914 0.064 0.000 2.448 279 V HA 0.632 4.753 4.120 0.000 0.000 0.295 279 V C -1.104 175.020 176.094 0.050 0.000 1.025 279 V CA -0.369 61.978 62.300 0.079 0.000 0.859 279 V CB 1.642 33.509 31.823 0.074 0.000 0.988 279 V HN 0.614 nan 8.190 nan 0.000 0.431 280 I N 5.681 126.309 120.570 0.096 0.000 2.582 280 I HA 0.863 5.034 4.170 0.000 0.000 0.292 280 I C 0.311 176.533 176.117 0.174 0.000 1.066 280 I CA -0.291 61.049 61.300 0.067 0.000 1.053 280 I CB 1.896 39.909 38.000 0.022 0.000 1.241 280 I HN 0.762 nan 8.210 nan 0.000 0.421 281 G N 5.157 114.025 108.800 0.113 0.000 2.461 281 G HA2 0.490 4.451 3.960 0.000 0.000 0.329 281 G HA3 0.490 4.451 3.960 0.000 0.000 0.329 281 G C -1.404 173.591 174.900 0.158 0.000 1.170 281 G CA -0.516 44.649 45.100 0.109 0.000 0.935 281 G HN 0.604 nan 8.290 nan 0.000 0.492 282 K N 0.287 120.700 120.400 0.020 0.000 2.651 282 K HA 0.304 4.625 4.320 0.000 0.000 0.259 282 K C -1.053 175.438 176.600 -0.182 0.000 1.017 282 K CA -0.472 55.732 56.287 -0.138 0.000 0.897 282 K CB 1.841 34.124 32.500 -0.363 0.000 1.262 282 K HN 0.621 nan 8.250 nan 0.000 0.460 283 T N 3.829 118.275 114.554 -0.179 0.000 2.889 283 T HA 0.557 4.907 4.350 0.000 0.000 0.291 283 T C -0.113 174.389 174.700 -0.329 0.000 0.995 283 T CA -0.406 61.541 62.100 -0.255 0.000 1.092 283 T CB 0.223 68.955 68.868 -0.227 0.000 0.954 283 T HN 0.466 nan 8.240 nan 0.000 0.506 284 I N 5.126 125.459 120.570 -0.395 0.000 2.448 284 I HA 0.363 4.533 4.170 0.000 0.000 0.281 284 I C -0.746 175.192 176.117 -0.298 0.000 1.027 284 I CA -0.753 60.376 61.300 -0.286 0.000 1.111 284 I CB 1.084 38.969 38.000 -0.190 0.000 1.236 284 I HN 0.536 nan 8.210 nan 0.000 0.452 285 F N 3.615 123.496 119.950 -0.114 0.000 2.368 285 F HA 0.536 5.063 4.527 0.000 0.000 0.315 285 F C 0.585 176.405 175.800 0.034 0.000 1.145 285 F CA -0.642 57.357 58.000 -0.003 0.000 1.095 285 F CB 0.768 39.819 39.000 0.084 0.000 1.286 285 F HN 0.379 nan 8.300 nan 0.000 0.530 286 E N 1.872 122.226 120.200 0.256 0.000 2.593 286 E HA 0.305 4.656 4.350 0.000 0.000 0.362 286 E C -2.176 174.507 176.600 0.138 0.000 0.962 286 E CA -0.423 56.075 56.400 0.164 0.000 0.760 286 E CB 1.032 30.789 29.700 0.095 0.000 1.521 286 E HN 0.626 nan 8.360 nan 0.000 0.384 287 L N 3.288 124.591 121.223 0.134 0.000 2.307 287 L HA 0.846 5.186 4.340 0.000 0.000 0.282 287 L C -0.214 176.669 176.870 0.022 0.000 1.051 287 L CA -0.103 54.789 54.840 0.088 0.000 0.804 287 L CB 1.496 43.613 42.059 0.098 0.000 1.197 287 L HN 0.514 nan 8.230 nan 0.000 0.431 288 G N 5.705 114.464 108.800 -0.069 0.000 2.626 288 G HA2 0.534 4.494 3.960 0.000 0.000 0.304 288 G HA3 0.534 4.494 3.960 0.000 0.000 0.304 288 G C -1.578 173.053 174.900 -0.449 0.000 1.385 288 G CA -0.438 44.527 45.100 -0.225 0.000 0.957 288 G HN 0.789 nan 8.290 nan 0.000 0.504 289 I N 1.701 122.021 120.570 -0.417 0.000 2.389 289 I HA 0.542 4.712 4.170 0.000 0.000 0.288 289 I C -1.138 174.780 176.117 -0.332 0.000 0.999 289 I CA -1.044 59.945 61.300 -0.518 0.000 1.129 289 I CB 1.305 38.915 38.000 -0.650 0.000 1.288 289 I HN 0.413 nan 8.210 nan 0.000 0.444 290 H N 5.517 124.472 119.070 -0.192 0.000 2.632 290 H HA 0.318 4.875 4.556 0.001 0.000 0.258 290 H C -0.494 174.705 175.328 -0.215 0.000 1.278 290 H CA -0.434 55.504 56.048 -0.183 0.000 1.352 290 H CB 1.199 30.846 29.762 -0.191 0.000 1.418 290 H HN 0.541 nan 8.280 nan 0.000 0.513 291 S N 2.040 117.728 115.700 -0.020 0.000 2.499 291 S HA 0.141 4.612 4.470 0.000 0.000 0.279 291 S C 0.713 175.303 174.600 -0.016 0.000 1.219 291 S CA -0.395 57.819 58.200 0.024 0.000 1.062 291 S CB 0.404 63.642 63.200 0.063 0.000 0.978 291 S HN 0.440 nan 8.310 nan 0.000 0.489 292 Y N 2.578 122.899 120.300 0.035 0.000 2.475 292 Y HA -0.030 4.520 4.550 0.000 0.000 0.289 292 Y C 2.401 178.313 175.900 0.020 0.000 1.121 292 Y CA 1.079 59.197 58.100 0.031 0.000 1.257 292 Y CB -0.140 38.344 38.460 0.040 0.000 1.026 292 Y HN 0.798 nan 8.280 nan 0.000 0.555 293 D N -0.902 119.597 120.400 0.165 0.000 2.182 293 D HA -0.145 4.496 4.640 0.000 0.000 0.201 293 D C 1.799 178.125 176.300 0.045 0.000 0.986 293 D CA 1.759 55.812 54.000 0.088 0.000 0.847 293 D CB -0.207 40.635 40.800 0.069 0.000 0.942 293 D HN 0.445 nan 8.370 nan 0.000 0.467 294 G N 0.316 109.129 108.800 0.021 0.000 2.336 294 G HA2 -0.129 3.831 3.960 0.000 0.000 0.194 294 G HA3 -0.129 3.831 3.960 0.000 0.000 0.194 294 G C 0.757 175.635 174.900 -0.038 0.000 0.999 294 G CA 0.373 45.460 45.100 -0.022 0.000 0.669 294 G HN 0.798 nan 8.290 nan 0.000 0.482 295 A N 1.077 123.886 122.820 -0.018 0.000 3.179 295 A HA 0.524 4.845 4.320 0.000 0.000 0.268 295 A C 0.933 178.456 177.584 -0.101 0.000 2.022 295 A CA 1.441 53.446 52.037 -0.052 0.000 1.504 295 A CB -0.624 18.396 19.000 0.032 0.000 0.897 295 A HN 1.027 nan 8.150 nan 0.000 0.600 296 S N 0.788 116.397 115.700 -0.150 0.000 2.416 296 S HA 0.488 4.959 4.470 0.000 0.000 0.287 296 S C -0.442 174.034 174.600 -0.206 0.000 1.139 296 S CA -0.211 57.943 58.200 -0.076 0.000 1.058 296 S CB -0.213 62.967 63.200 -0.034 0.000 0.967 296 S HN 0.471 nan 8.310 nan 0.000 0.495 297 Y N 3.160 123.452 120.300 -0.013 0.000 2.374 297 Y HA 0.405 4.955 4.550 0.000 0.000 0.322 297 Y C 1.095 176.988 175.900 -0.011 0.000 1.275 297 Y CA -0.768 57.323 58.100 -0.016 0.000 1.307 297 Y CB 0.930 39.359 38.460 -0.052 0.000 1.282 297 Y HN 0.668 nan 8.280 nan 0.000 0.509 298 N N 0.610 119.424 118.700 0.189 0.000 2.884 298 N HA 0.197 4.937 4.740 0.000 0.000 0.211 298 N C -1.994 173.592 175.510 0.126 0.000 1.442 298 N CA -0.192 52.932 53.050 0.122 0.000 0.757 298 N CB 0.591 39.141 38.487 0.105 0.000 1.461 298 N HN 0.440 nan 8.380 nan 0.000 0.557 299 V N 1.703 121.698 119.914 0.135 0.000 2.686 299 V HA 0.635 4.755 4.120 0.000 0.000 0.295 299 V C 0.115 176.295 176.094 0.144 0.000 1.055 299 V CA 0.574 62.958 62.300 0.141 0.000 1.050 299 V CB 1.305 33.211 31.823 0.138 0.000 0.984 299 V HN 0.458 nan 8.190 nan 0.000 0.482 300 T N 4.849 119.498 114.554 0.158 0.000 2.841 300 T HA 0.580 4.930 4.350 0.000 0.000 0.285 300 T C -1.238 173.605 174.700 0.238 0.000 0.991 300 T CA -0.531 61.673 62.100 0.173 0.000 0.966 300 T CB 1.249 70.186 68.868 0.115 0.000 0.962 300 T HN 1.193 nan 8.240 nan 0.000 0.438 301 Y N 3.819 124.194 120.300 0.125 0.000 2.322 301 Y HA 0.619 5.169 4.550 0.000 0.000 0.324 301 Y C -0.547 175.451 175.900 0.164 0.000 1.027 301 Y CA -0.930 57.238 58.100 0.114 0.000 1.179 301 Y CB 1.537 40.043 38.460 0.077 0.000 1.136 301 Y HN 0.990 nan 8.280 nan 0.000 0.449 302 S N 3.878 119.372 115.700 -0.343 0.000 2.718 302 S HA 0.894 5.365 4.470 0.000 0.000 0.300 302 S C -0.612 173.611 174.600 -0.628 0.000 1.117 302 S CA -0.375 57.558 58.200 -0.446 0.000 1.002 302 S CB 2.031 65.072 63.200 -0.266 0.000 1.092 302 S HN 0.992 nan 8.310 nan 0.000 0.542 303 T N 1.013 115.268 114.554 -0.498 0.000 3.579 303 T HA 0.380 4.730 4.350 0.000 0.000 0.360 303 T C -1.750 172.840 174.700 -0.184 0.000 1.285 303 T CA -0.560 61.356 62.100 -0.308 0.000 1.127 303 T CB -0.018 68.690 68.868 -0.266 0.000 1.244 303 T HN 0.677 nan 8.240 nan 0.000 0.476 304 W N 3.541 124.880 121.300 0.065 0.000 2.093 304 W HA 0.592 5.252 4.660 0.001 0.000 0.352 304 W C 0.784 177.430 176.519 0.212 0.000 1.294 304 W CA 0.213 57.632 57.345 0.123 0.000 1.290 304 W CB 0.448 30.050 29.460 0.237 0.000 1.149 304 W HN 0.860 nan 8.180 nan 0.000 0.606 305 Q N -0.383 119.654 119.800 0.395 0.000 2.721 305 Q HA 0.186 4.526 4.340 0.000 0.000 0.282 305 Q C -1.263 174.740 176.000 0.004 0.000 0.932 305 Q CA -1.358 54.602 55.803 0.261 0.000 0.816 305 Q CB 1.006 29.850 28.738 0.177 0.000 1.506 305 Q HN 0.652 nan 8.270 nan 0.000 0.399 306 Q N 1.179 120.965 119.800 -0.025 0.000 2.535 306 Q HA 0.104 4.444 4.340 0.000 0.000 0.228 306 Q C -0.293 175.694 176.000 -0.022 0.000 1.062 306 Q CA -0.377 55.372 55.803 -0.089 0.000 0.967 306 Q CB 0.416 29.139 28.738 -0.025 0.000 1.273 306 Q HN 0.653 nan 8.270 nan 0.000 0.554 307 N N 0.157 118.840 118.700 -0.029 0.000 2.447 307 N HA -0.077 4.664 4.740 0.000 0.000 0.263 307 N C 0.745 176.251 175.510 -0.007 0.000 1.226 307 N CA -0.188 52.854 53.050 -0.013 0.000 0.906 307 N CB 1.010 39.488 38.487 -0.015 0.000 1.060 307 N HN 0.586 nan 8.380 nan 0.000 0.468 308 V N 4.968 124.879 119.914 -0.005 0.000 3.330 308 V HA -0.136 3.984 4.120 0.000 0.000 0.273 308 V C 1.653 177.744 176.094 -0.005 0.000 1.179 308 V CA 1.050 63.351 62.300 0.000 0.000 1.174 308 V CB -0.756 31.067 31.823 -0.001 0.000 0.794 308 V HN 0.750 nan 8.190 nan 0.000 0.527 309 L N 0.739 121.955 121.223 -0.011 0.000 2.023 309 L HA -0.006 4.334 4.340 0.000 0.000 0.205 309 L C 2.092 178.952 176.870 -0.016 0.000 1.073 309 L CA 2.327 57.157 54.840 -0.015 0.000 0.745 309 L CB -0.723 41.325 42.059 -0.018 0.000 0.900 309 L HN 0.370 nan 8.230 nan 0.000 0.435 310 D N -1.005 119.386 120.400 -0.016 0.000 2.363 310 D HA -0.095 4.546 4.640 0.000 0.000 0.220 310 D C 2.285 178.574 176.300 -0.019 0.000 0.994 310 D CA 1.034 55.020 54.000 -0.024 0.000 0.890 310 D CB -0.112 40.674 40.800 -0.022 0.000 0.906 310 D HN 0.348 nan 8.370 nan 0.000 0.530 311 V N 2.283 122.196 119.914 -0.002 0.000 2.568 311 V HA -0.123 3.997 4.120 0.000 0.000 0.253 311 V C -0.804 175.289 176.094 -0.003 0.000 1.072 311 V CA 1.562 63.869 62.300 0.012 0.000 1.084 311 V CB -1.006 30.831 31.823 0.023 0.000 0.676 311 V HN 0.092 nan 8.190 nan 0.000 0.469 312 P HA -0.128 nan 4.420 nan 0.000 0.222 312 P C 1.952 179.221 177.300 -0.050 0.000 1.147 312 P CA 1.278 64.362 63.100 -0.028 0.000 0.790 312 P CB -0.029 31.653 31.700 -0.030 0.000 0.780 313 L N -0.370 120.812 121.223 -0.068 0.000 2.093 313 L HA -0.101 4.239 4.340 0.000 0.000 0.208 313 L C 2.762 179.568 176.870 -0.107 0.000 1.085 313 L CA 1.387 56.155 54.840 -0.119 0.000 0.755 313 L CB -1.100 40.862 42.059 -0.162 0.000 0.904 313 L HN -0.044 nan 8.230 nan 0.000 0.435 314 A N 0.096 122.887 122.820 -0.048 0.000 1.940 314 A HA -0.203 4.117 4.320 0.000 0.000 0.219 314 A C 1.959 179.533 177.584 -0.017 0.000 1.176 314 A CA 1.489 53.522 52.037 -0.007 0.000 0.631 314 A CB -0.608 18.422 19.000 0.050 0.000 0.814 314 A HN 0.319 nan 8.150 nan 0.000 0.446 315 L N -0.322 120.887 121.223 -0.024 0.000 2.633 315 L HA -0.094 4.246 4.340 0.000 0.000 0.235 315 L C 2.280 179.111 176.870 -0.064 0.000 1.163 315 L CA 1.334 56.157 54.840 -0.029 0.000 0.859 315 L CB -0.562 41.485 42.059 -0.021 0.000 0.973 315 L HN 0.485 nan 8.230 nan 0.000 0.451 316 Q N -1.520 118.222 119.800 -0.096 0.000 2.396 316 Q HA 0.068 4.408 4.340 0.000 0.000 0.220 316 Q C 0.984 176.877 176.000 -0.179 0.000 0.900 316 Q CA 0.020 55.742 55.803 -0.135 0.000 0.925 316 Q CB 0.145 28.794 28.738 -0.149 0.000 1.065 316 Q HN 0.461 nan 8.270 nan 0.000 0.535 317 N N 1.463 120.074 118.700 -0.149 0.000 3.210 317 N HA -0.025 4.716 4.740 0.000 0.000 0.314 317 N C 0.741 176.167 175.510 -0.139 0.000 1.291 317 N CA -0.131 52.836 53.050 -0.138 0.000 1.202 317 N CB 0.323 38.779 38.487 -0.051 0.000 1.475 317 N HN 0.060 nan 8.380 nan 0.000 0.554 318 T N 0.705 115.124 114.554 -0.226 0.000 2.915 318 T HA -0.053 4.297 4.350 0.000 0.000 0.269 318 T C -0.054 174.603 174.700 -0.072 0.000 1.071 318 T CA 1.236 63.237 62.100 -0.165 0.000 1.132 318 T CB -0.045 68.720 68.868 -0.172 0.000 0.878 318 T HN 0.451 nan 8.240 nan 0.000 0.479 319 F N -1.254 118.669 119.950 -0.045 0.000 2.678 319 F HA 0.681 5.209 4.527 0.000 0.000 0.308 319 F C -0.566 175.198 175.800 -0.061 0.000 1.118 319 F CA -1.791 56.174 58.000 -0.060 0.000 0.959 319 F CB 0.780 39.745 39.000 -0.060 0.000 1.305 319 F HN -0.413 nan 8.300 nan 0.000 0.443 320 S N 2.232 118.039 115.700 0.178 0.000 2.546 320 S HA 0.068 4.538 4.470 0.000 0.000 0.290 320 S C 1.188 175.869 174.600 0.135 0.000 1.290 320 S CA -0.351 57.870 58.200 0.036 0.000 1.069 320 S CB 0.625 63.823 63.200 -0.003 0.000 0.846 320 S HN 0.703 nan 8.310 nan 0.000 0.495 321 K N 1.851 122.294 120.400 0.071 0.000 2.057 321 K HA -0.094 4.226 4.320 0.000 0.000 0.207 321 K C 0.587 177.238 176.600 0.085 0.000 1.049 321 K CA 0.697 57.040 56.287 0.092 0.000 0.931 321 K CB -0.131 32.429 32.500 0.099 0.000 0.714 321 K HN 0.611 nan 8.250 nan 0.000 0.440 322 D N -0.574 119.851 120.400 0.042 0.000 2.515 322 D HA -0.102 4.538 4.640 0.000 0.000 0.230 322 D C 1.142 177.477 176.300 0.058 0.000 1.181 322 D CA 0.526 54.550 54.000 0.041 0.000 0.875 322 D CB 0.844 41.663 40.800 0.032 0.000 1.213 322 D HN 0.257 nan 8.370 nan 0.000 0.478 323 G N 2.180 111.003 108.800 0.039 0.000 2.422 323 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 323 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 323 G C 1.081 175.990 174.900 0.016 0.000 1.140 323 G CA 0.227 45.337 45.100 0.017 0.000 0.775 323 G HN 0.313 nan 8.290 nan 0.000 0.545 324 M N -0.621 118.998 119.600 0.032 0.000 1.783 324 M HA 0.402 4.882 4.480 0.000 0.000 0.186 324 M C 0.221 176.558 176.300 0.062 0.000 1.303 324 M CA -0.868 54.443 55.300 0.020 0.000 0.833 324 M CB 0.497 33.131 32.600 0.057 0.000 1.174 324 M HN 0.169 nan 8.290 nan 0.000 0.378 325 C N 2.211 121.551 119.300 0.068 0.000 2.999 325 C HA 0.447 4.907 4.460 0.000 0.000 0.357 325 C C -1.092 173.860 174.990 -0.065 0.000 1.042 325 C CA -1.081 58.023 59.018 0.142 0.000 1.363 325 C CB -1.342 26.430 27.740 0.053 0.000 1.683 325 C HN 0.850 nan 8.230 nan 0.000 0.434 326 I N 3.773 124.223 120.570 -0.200 0.000 2.740 326 I HA 1.061 5.232 4.170 0.000 0.000 0.303 326 I C -0.233 175.656 176.117 -0.379 0.000 1.044 326 I CA 0.034 61.108 61.300 -0.378 0.000 1.064 326 I CB 2.138 39.936 38.000 -0.336 0.000 1.249 326 I HN 1.076 nan 8.210 nan 0.000 0.433 327 A N 4.882 127.551 122.820 -0.252 0.000 2.594 327 A HA 0.891 5.212 4.320 0.000 0.000 0.291 327 A C -3.009 174.550 177.584 -0.042 0.000 1.105 327 A CA -1.597 50.352 52.037 -0.147 0.000 0.694 327 A CB 1.376 20.322 19.000 -0.091 0.000 1.291 327 A HN 0.570 nan 8.150 nan 0.000 0.410 328 P HA 0.428 nan 4.420 nan 0.000 0.271 328 P C -1.085 176.331 177.300 0.193 0.000 1.216 328 P CA 0.399 63.558 63.100 0.098 0.000 0.771 328 P CB 0.433 32.209 31.700 0.126 0.000 0.864 329 F N 2.016 121.962 119.950 -0.006 0.000 2.706 329 F HA 0.462 4.990 4.527 0.000 0.000 0.328 329 F C 0.092 175.882 175.800 -0.017 0.000 1.123 329 F CA -1.778 56.214 58.000 -0.014 0.000 0.978 329 F CB 1.488 40.491 39.000 0.005 0.000 1.404 329 F HN 0.179 nan 8.300 nan 0.000 0.497 330 R N 2.159 122.039 120.500 -1.034 0.000 2.643 330 R HA 0.104 4.444 4.340 0.000 0.000 0.270 330 R C -1.069 175.012 176.300 -0.365 0.000 1.061 330 R CA 0.683 56.346 56.100 -0.727 0.000 1.107 330 R CB -0.020 29.735 30.300 -0.909 0.000 0.999 330 R HN 0.770 nan 8.270 nan 0.000 0.460 331 D N 2.030 122.306 120.400 -0.207 0.000 2.718 331 D HA -0.137 4.504 4.640 0.000 0.000 0.242 331 D C -0.614 175.686 176.300 -0.001 0.000 1.123 331 D CA 1.314 55.264 54.000 -0.085 0.000 0.690 331 D CB -0.801 39.951 40.800 -0.081 0.000 1.059 331 D HN 0.698 nan 8.370 nan 0.000 0.429 332 K N -1.558 118.860 120.400 0.030 0.000 3.451 332 K HA -0.201 4.120 4.320 0.000 0.000 0.273 332 K C 0.012 176.763 176.600 0.251 0.000 0.944 332 K CA 1.199 57.562 56.287 0.126 0.000 0.734 332 K CB -1.372 31.215 32.500 0.145 0.000 1.437 332 K HN 0.603 nan 8.250 nan 0.000 0.454 333 S N -1.232 114.610 115.700 0.236 0.000 2.618 333 S HA 0.793 5.263 4.470 0.000 0.000 0.277 333 S C -0.995 173.822 174.600 0.362 0.000 1.138 333 S CA -1.332 57.090 58.200 0.369 0.000 0.844 333 S CB 1.920 65.302 63.200 0.305 0.000 1.127 333 S HN 0.037 nan 8.310 nan 0.000 0.474 334 L N 1.746 123.234 121.223 0.443 0.000 2.325 334 L HA 0.709 5.049 4.340 0.000 0.000 0.278 334 L C -0.711 176.334 176.870 0.292 0.000 1.023 334 L CA -0.759 54.277 54.840 0.327 0.000 0.811 334 L CB 1.412 43.728 42.059 0.428 0.000 1.249 334 L HN 0.867 nan 8.230 nan 0.000 0.431 335 L N 3.200 124.425 121.223 0.004 0.000 2.346 335 L HA 0.898 5.238 4.340 0.000 0.000 0.276 335 L C -0.648 175.868 176.870 -0.590 0.000 1.006 335 L CA -0.266 54.387 54.840 -0.311 0.000 0.817 335 L CB 1.692 43.353 42.059 -0.663 0.000 1.272 335 L HN 0.659 nan 8.230 nan 0.000 0.421 336 A N 3.302 125.547 122.820 -0.958 0.000 2.318 336 A HA 0.819 5.139 4.320 0.000 0.000 0.317 336 A C -0.478 176.726 177.584 -0.632 0.000 1.159 336 A CA -0.031 51.386 52.037 -1.034 0.000 0.799 336 A CB 0.924 18.755 19.000 -1.949 0.000 1.194 336 A HN 0.939 nan 8.150 nan 0.000 0.479 337 S N 1.843 117.307 115.700 -0.393 0.000 2.638 337 S HA 0.669 5.140 4.470 0.000 0.000 0.302 337 S C -0.472 174.037 174.600 -0.150 0.000 1.096 337 S CA -0.669 57.388 58.200 -0.239 0.000 0.953 337 S CB 1.362 64.452 63.200 -0.183 0.000 1.107 337 S HN 0.842 nan 8.310 nan 0.000 0.503 338 D N 0.435 120.789 120.400 -0.077 0.000 2.368 338 D HA 0.022 4.662 4.640 0.000 0.000 0.240 338 D C 0.861 177.132 176.300 -0.048 0.000 1.169 338 D CA -0.571 53.410 54.000 -0.032 0.000 0.906 338 D CB 0.824 41.651 40.800 0.044 0.000 1.187 338 D HN 0.400 nan 8.370 nan 0.000 0.435 339 L N 1.400 122.577 121.223 -0.077 0.000 2.068 339 L HA -0.084 4.257 4.340 0.000 0.000 0.204 339 L C 1.729 178.479 176.870 -0.200 0.000 1.076 339 L CA 1.426 56.193 54.840 -0.121 0.000 0.753 339 L CB -0.551 41.429 42.059 -0.132 0.000 0.910 339 L HN 0.401 nan 8.230 nan 0.000 0.439 340 D N 0.190 120.401 120.400 -0.315 0.000 2.156 340 D HA -0.220 4.421 4.640 0.000 0.000 0.190 340 D C 0.626 176.593 176.300 -0.555 0.000 0.998 340 D CA 2.237 55.861 54.000 -0.627 0.000 0.842 340 D CB -0.182 39.869 40.800 -1.248 0.000 0.974 340 D HN 0.423 nan 8.370 nan 0.000 0.447 341 F N -0.665 119.247 119.950 -0.063 0.000 2.542 341 F HA 0.468 4.995 4.527 0.000 0.000 0.323 341 F C -0.142 175.622 175.800 -0.060 0.000 1.411 341 F CA -1.180 56.787 58.000 -0.056 0.000 1.124 341 F CB 0.289 39.261 39.000 -0.046 0.000 1.331 341 F HN -0.408 nan 8.300 nan 0.000 0.560 342 R N 1.650 122.203 120.500 0.089 0.000 2.247 342 R HA -0.174 4.166 4.340 0.000 0.000 0.214 342 R C -0.907 175.403 176.300 0.017 0.000 0.709 342 R CA 0.528 56.643 56.100 0.025 0.000 0.482 342 R CB -1.697 28.607 30.300 0.006 0.000 1.360 342 R HN 0.722 nan 8.270 nan 0.000 0.542 343 I N 0.279 120.857 120.570 0.014 0.000 2.466 343 I HA 0.319 4.489 4.170 0.000 0.000 0.289 343 I C 0.422 176.493 176.117 -0.076 0.000 1.026 343 I CA -0.851 60.433 61.300 -0.026 0.000 1.078 343 I CB 1.998 39.993 38.000 -0.009 0.000 1.249 343 I HN 0.391 nan 8.210 nan 0.000 0.429 344 A N 6.753 129.504 122.820 -0.115 0.000 2.580 344 A HA 0.131 4.451 4.320 0.000 0.000 0.244 344 A C 0.933 178.451 177.584 -0.110 0.000 1.045 344 A CA 0.420 52.360 52.037 -0.162 0.000 0.761 344 A CB 0.084 18.982 19.000 -0.170 0.000 0.962 344 A HN 0.770 nan 8.150 nan 0.000 0.512 345 R N 1.824 122.230 120.500 -0.156 0.000 2.167 345 R HA 0.162 4.503 4.340 0.000 0.000 0.195 345 R C 0.334 176.672 176.300 0.064 0.000 1.027 345 R CA 0.949 57.012 56.100 -0.062 0.000 1.114 345 R CB 0.011 30.258 30.300 -0.087 0.000 1.075 345 R HN 0.984 nan 8.270 nan 0.000 0.538 346 W N 0.099 121.383 121.300 -0.028 0.000 3.033 346 W HA 0.686 5.347 4.660 0.000 0.000 0.336 346 W C -1.215 175.291 176.519 -0.021 0.000 1.173 346 W CA -1.117 56.221 57.345 -0.011 0.000 1.185 346 W CB 1.015 30.480 29.460 0.009 0.000 1.425 346 W HN -0.384 nan 8.180 nan 0.000 0.536 347 V N 2.586 122.796 119.914 0.493 0.000 2.555 347 V HA 0.317 4.437 4.120 0.000 0.000 0.302 347 V C 0.621 176.988 176.094 0.456 0.000 1.038 347 V CA -0.575 61.987 62.300 0.437 0.000 0.887 347 V CB 1.260 33.234 31.823 0.251 0.000 0.991 347 V HN 0.636 nan 8.190 nan 0.000 0.434 348 S N 5.680 121.663 115.700 0.472 0.000 2.655 348 S HA 0.632 5.103 4.470 0.000 0.000 0.265 348 S C -2.147 172.476 174.600 0.038 0.000 1.240 348 S CA -0.909 57.412 58.200 0.202 0.000 0.986 348 S CB 1.224 64.622 63.200 0.331 0.000 0.985 348 S HN 0.591 nan 8.310 nan 0.000 0.562 349 P HA 0.341 nan 4.420 nan 0.000 0.307 349 P C -0.369 176.742 177.300 -0.316 0.000 1.306 349 P CA -0.509 62.460 63.100 -0.220 0.000 0.742 349 P CB -0.185 31.333 31.700 -0.303 0.000 1.349 350 T N -0.065 114.322 114.554 -0.279 0.000 2.909 350 T HA 0.453 4.803 4.350 0.000 0.000 0.289 350 T C -0.356 174.120 174.700 -0.374 0.000 1.005 350 T CA 0.190 62.170 62.100 -0.200 0.000 1.084 350 T CB -0.312 68.514 68.868 -0.070 0.000 0.975 350 T HN 0.068 nan 8.240 nan 0.000 0.509 351 F N 3.385 123.301 119.950 -0.057 0.000 2.450 351 F HA 0.346 4.873 4.527 0.000 0.000 0.332 351 F C -1.119 174.684 175.800 0.006 0.000 1.093 351 F CA -2.384 55.565 58.000 -0.085 0.000 1.003 351 F CB 1.387 40.258 39.000 -0.217 0.000 1.151 351 F HN 0.392 nan 8.300 nan 0.000 0.474 352 P HA -0.058 nan 4.420 nan 0.000 0.223 352 P C 0.294 177.698 177.300 0.174 0.000 1.140 352 P CA 1.068 64.284 63.100 0.193 0.000 0.783 352 P CB 0.223 32.058 31.700 0.225 0.000 0.759 353 G N -0.839 108.080 108.800 0.198 0.000 2.576 353 G HA2 0.408 4.368 3.960 0.000 0.000 0.290 353 G HA3 0.408 4.368 3.960 0.000 0.000 0.290 353 G C -1.432 173.530 174.900 0.104 0.000 1.442 353 G CA -0.830 44.353 45.100 0.138 0.000 0.792 353 G HN 0.159 nan 8.290 nan 0.000 0.491 354 I N 0.130 120.748 120.570 0.080 0.000 2.710 354 I HA 0.368 4.539 4.170 0.000 0.000 0.286 354 I C -0.193 175.896 176.117 -0.048 0.000 1.181 354 I CA -0.355 60.966 61.300 0.035 0.000 1.430 354 I CB 0.297 38.340 38.000 0.072 0.000 1.367 354 I HN 0.326 nan 8.210 nan 0.000 0.577 355 I N 7.645 128.161 120.570 -0.090 0.000 2.436 355 I HA 0.016 4.186 4.170 0.000 0.000 0.289 355 I C 0.734 176.838 176.117 -0.022 0.000 1.083 355 I CA 0.263 61.469 61.300 -0.156 0.000 1.372 355 I CB 1.470 39.242 38.000 -0.380 0.000 1.408 355 I HN 0.607 nan 8.210 nan 0.000 0.516 356 V N 6.029 125.962 119.914 0.031 0.000 3.502 356 V HA 0.484 4.604 4.120 0.000 0.000 0.288 356 V C 0.547 176.809 176.094 0.280 0.000 1.461 356 V CA 0.379 62.808 62.300 0.214 0.000 1.029 356 V CB 0.634 32.501 31.823 0.074 0.000 0.843 356 V HN 0.710 nan 8.190 nan 0.000 0.438 357 G N 0.905 109.764 108.800 0.099 0.000 2.643 357 G HA2 0.625 4.585 3.960 0.000 0.000 0.305 357 G HA3 0.625 4.585 3.960 0.000 0.000 0.305 357 G C -2.164 172.596 174.900 -0.234 0.000 1.387 357 G CA -0.435 44.657 45.100 -0.014 0.000 0.982 357 G HN 0.121 nan 8.290 nan 0.000 0.501 358 L N 1.905 122.855 121.223 -0.456 0.000 2.439 358 L HA 0.756 5.096 4.340 0.000 0.000 0.270 358 L C -1.578 175.017 176.870 -0.458 0.000 0.972 358 L CA -1.111 53.506 54.840 -0.372 0.000 0.836 358 L CB 1.371 43.299 42.059 -0.219 0.000 1.255 358 L HN 0.458 nan 8.230 nan 0.000 0.404 359 F N 2.444 122.439 119.950 0.076 0.000 2.529 359 F HA 0.447 4.974 4.527 0.000 0.000 0.320 359 F C 0.249 176.133 175.800 0.140 0.000 1.118 359 F CA -0.869 57.204 58.000 0.121 0.000 0.915 359 F CB 1.806 40.853 39.000 0.078 0.000 1.161 359 F HN 0.356 nan 8.300 nan 0.000 0.445 360 D N 1.785 122.422 120.400 0.395 0.000 2.341 360 D HA 0.312 4.953 4.640 0.000 0.000 0.245 360 D C -0.786 175.673 176.300 0.265 0.000 1.106 360 D CA 0.154 54.316 54.000 0.270 0.000 0.905 360 D CB 2.075 43.044 40.800 0.282 0.000 1.202 360 D HN 0.323 nan 8.370 nan 0.000 0.426 361 V N 2.442 122.425 119.914 0.114 0.000 2.444 361 V HA 0.552 4.672 4.120 0.000 0.000 0.294 361 V C -1.275 174.862 176.094 0.071 0.000 1.022 361 V CA -0.547 61.843 62.300 0.150 0.000 0.850 361 V CB 0.544 32.432 31.823 0.109 0.000 0.992 361 V HN 0.266 nan 8.190 nan 0.000 0.426 362 F N 4.135 124.112 119.950 0.045 0.000 2.450 362 F HA 0.642 5.169 4.527 0.000 0.000 0.328 362 F C 0.580 176.397 175.800 0.029 0.000 1.068 362 F CA -0.747 57.273 58.000 0.033 0.000 1.007 362 F CB 1.697 40.709 39.000 0.021 0.000 1.251 362 F HN 0.472 nan 8.300 nan 0.000 0.492 363 N N 0.870 119.694 118.700 0.207 0.000 2.407 363 N HA 0.092 4.832 4.740 0.000 0.000 0.277 363 N C -1.591 173.989 175.510 0.117 0.000 0.995 363 N CA -0.517 52.606 53.050 0.123 0.000 0.903 363 N CB 1.517 40.049 38.487 0.075 0.000 1.218 363 N HN 0.487 nan 8.380 nan 0.000 0.487 364 D N 2.970 123.422 120.400 0.087 0.000 2.344 364 D HA 0.106 4.746 4.640 0.000 0.000 0.253 364 D C 1.204 177.532 176.300 0.047 0.000 1.255 364 D CA -0.143 53.892 54.000 0.059 0.000 0.894 364 D CB 0.827 41.651 40.800 0.041 0.000 1.067 364 D HN 0.461 nan 8.370 nan 0.000 0.492 365 L N 3.485 124.734 121.223 0.044 0.000 2.156 365 L HA -0.113 4.227 4.340 0.000 0.000 0.208 365 L C 2.151 179.037 176.870 0.027 0.000 1.095 365 L CA 0.515 55.377 54.840 0.035 0.000 0.770 365 L CB -0.090 41.990 42.059 0.034 0.000 0.914 365 L HN 0.238 nan 8.230 nan 0.000 0.439 366 R N 0.514 121.028 120.500 0.024 0.000 2.187 366 R HA -0.142 4.198 4.340 0.000 0.000 0.215 366 R C 2.315 178.626 176.300 0.018 0.000 1.106 366 R CA 2.090 58.201 56.100 0.018 0.000 0.869 366 R CB -1.597 28.712 30.300 0.014 0.000 0.789 366 R HN 0.322 nan 8.270 nan 0.000 0.447 367 T N -1.203 113.361 114.554 0.017 0.000 2.996 367 T HA -0.176 4.174 4.350 0.000 0.000 0.271 367 T C 0.540 175.253 174.700 0.022 0.000 1.126 367 T CA 1.132 63.242 62.100 0.017 0.000 1.103 367 T CB -0.637 68.240 68.868 0.015 0.000 0.870 367 T HN 0.516 nan 8.240 nan 0.000 0.528 368 N N 1.187 119.903 118.700 0.027 0.000 2.756 368 N HA -0.151 4.589 4.740 0.000 0.000 0.248 368 N C -0.824 174.708 175.510 0.036 0.000 1.062 368 N CA 0.770 53.839 53.050 0.031 0.000 0.696 368 N CB -1.298 37.205 38.487 0.026 0.000 0.946 368 N HN 0.800 nan 8.380 nan 0.000 0.548 369 E N -0.354 119.870 120.200 0.040 0.000 2.232 369 E HA 0.382 4.732 4.350 0.000 0.000 0.264 369 E C -0.404 176.231 176.600 0.058 0.000 0.973 369 E CA -0.974 55.452 56.400 0.043 0.000 0.849 369 E CB 0.616 30.338 29.700 0.037 0.000 1.198 369 E HN 0.214 nan 8.360 nan 0.000 0.407 370 N N 2.076 120.813 118.700 0.061 0.000 3.091 370 N HA 0.207 4.947 4.740 0.000 0.000 0.255 370 N C -0.707 174.850 175.510 0.078 0.000 1.204 370 N CA -0.193 52.903 53.050 0.077 0.000 0.990 370 N CB 0.379 38.912 38.487 0.077 0.000 1.260 370 N HN 0.499 nan 8.380 nan 0.000 0.502 371 I N 0.991 121.614 120.570 0.089 0.000 2.529 371 I HA 0.279 4.449 4.170 0.000 0.000 0.284 371 I C -0.565 175.625 176.117 0.122 0.000 1.082 371 I CA -0.695 60.650 61.300 0.075 0.000 1.406 371 I CB 0.519 38.546 38.000 0.044 0.000 1.405 371 I HN 0.144 nan 8.210 nan 0.000 0.548 372 L N 8.379 129.645 121.223 0.072 0.000 2.346 372 L HA 0.877 5.218 4.340 0.000 0.000 0.274 372 L C -0.968 175.961 176.870 0.097 0.000 1.007 372 L CA -0.628 54.272 54.840 0.100 0.000 0.818 372 L CB 1.637 43.695 42.059 -0.002 0.000 1.284 372 L HN 0.582 nan 8.230 nan 0.000 0.424 373 V N 2.224 122.285 119.914 0.244 0.000 2.925 373 V HA 0.822 4.943 4.120 0.000 0.000 0.311 373 V C -2.724 173.649 176.094 0.465 0.000 1.104 373 V CA -1.748 60.710 62.300 0.263 0.000 0.954 373 V CB 2.471 34.354 31.823 0.100 0.000 1.022 373 V HN 0.900 nan 8.190 nan 0.000 0.427 374 P HA 0.154 nan 4.420 nan 0.000 0.271 374 P C -0.782 176.676 177.300 0.265 0.000 1.218 374 P CA 0.138 63.468 63.100 0.382 0.000 0.780 374 P CB 0.314 32.163 31.700 0.249 0.000 0.901 375 H N 4.059 123.189 119.070 0.100 0.000 2.732 375 H HA 0.189 4.745 4.556 0.000 0.000 0.351 375 H C -1.890 173.507 175.328 0.114 0.000 1.090 375 H CA -1.263 54.849 56.048 0.107 0.000 1.431 375 H CB 0.299 30.093 29.762 0.054 0.000 1.447 375 H HN 0.304 nan 8.280 nan 0.000 0.582 376 P HA 0.104 nan 4.420 nan 0.000 0.293 376 P C -0.885 176.620 177.300 0.341 0.000 1.298 376 P CA -0.199 62.994 63.100 0.155 0.000 0.757 376 P CB 0.619 32.335 31.700 0.027 0.000 1.262 377 F N -1.283 118.717 119.950 0.084 0.000 2.596 377 F HA 0.409 4.936 4.527 0.000 0.000 0.311 377 F C -0.263 175.556 175.800 0.031 0.000 1.116 377 F CA -1.341 56.693 58.000 0.057 0.000 0.957 377 F CB 0.832 39.821 39.000 -0.018 0.000 1.250 377 F HN 0.261 nan 8.300 nan 0.000 0.444 378 N N 4.082 122.790 118.700 0.013 0.000 2.273 378 N HA 0.210 4.950 4.740 0.000 0.000 0.227 378 N C -2.766 172.577 175.510 -0.279 0.000 1.292 378 N CA -0.413 52.579 53.050 -0.096 0.000 0.875 378 N CB 0.044 38.536 38.487 0.008 0.000 1.105 378 N HN 0.640 nan 8.380 nan 0.000 0.434 389 K N 1.067 121.477 120.400 0.015 0.000 2.174 389 K HA 0.582 4.902 4.320 0.000 0.000 0.275 389 K C -0.179 176.442 176.600 0.035 0.000 1.015 389 K CA -0.665 55.628 56.287 0.010 0.000 0.933 389 K CB 2.791 35.299 32.500 0.013 0.000 1.025 389 K HN 0.012 nan 8.250 nan 0.000 0.463 390 V N 2.889 122.811 119.914 0.014 0.000 2.815 390 V HA 0.425 4.546 4.120 0.000 0.000 0.314 390 V C -1.679 174.432 176.094 0.028 0.000 1.064 390 V CA -0.858 61.431 62.300 -0.018 0.000 0.952 390 V CB 1.465 33.168 31.823 -0.200 0.000 1.020 390 V HN 0.805 nan 8.190 nan 0.000 0.439 391 Y N 5.649 125.886 120.300 -0.106 0.000 2.330 391 Y HA 0.748 5.298 4.550 0.000 0.000 0.336 391 Y C -0.880 174.919 175.900 -0.168 0.000 1.036 391 Y CA -0.717 57.326 58.100 -0.095 0.000 1.125 391 Y CB 1.378 39.786 38.460 -0.086 0.000 1.194 391 Y HN 0.734 nan 8.280 nan 0.000 0.469 392 L N 5.549 126.234 121.223 -0.895 0.000 2.322 392 L HA 0.643 4.983 4.340 0.000 0.000 0.269 392 L C -0.853 175.462 176.870 -0.924 0.000 1.012 392 L CA -0.888 53.508 54.840 -0.740 0.000 0.815 392 L CB 1.926 43.688 42.059 -0.495 0.000 1.295 392 L HN 0.690 nan 8.230 nan 0.000 0.438 393 D N -0.241 119.760 120.400 -0.665 0.000 2.807 393 D HA 0.203 4.843 4.640 0.000 0.000 0.279 393 D C -1.945 173.679 176.300 -1.125 0.000 1.247 393 D CA -0.413 53.127 54.000 -0.767 0.000 0.749 393 D CB 1.631 41.930 40.800 -0.834 0.000 1.264 393 D HN 0.555 nan 8.370 nan 0.000 0.421 394 Q N -0.568 118.638 119.800 -0.990 0.000 2.413 394 Q HA 0.726 5.066 4.340 0.000 0.000 0.276 394 Q C -0.285 175.593 176.000 -0.203 0.000 1.099 394 Q CA -0.814 54.478 55.803 -0.852 0.000 0.814 394 Q CB 1.981 29.826 28.738 -1.489 0.000 1.379 394 Q HN 0.435 nan 8.270 nan 0.000 0.436 395 T N -1.164 113.409 114.554 0.032 0.000 2.771 395 T HA 0.174 4.524 4.350 0.000 0.000 0.290 395 T C 1.325 176.015 174.700 -0.016 0.000 1.005 395 T CA -0.027 62.147 62.100 0.123 0.000 0.944 395 T CB 0.810 69.745 68.868 0.111 0.000 1.147 395 T HN 0.796 nan 8.240 nan 0.000 0.534 396 S N 0.536 116.243 115.700 0.012 0.000 2.368 396 S HA -0.185 4.286 4.470 0.000 0.000 0.224 396 S C 1.604 176.188 174.600 -0.028 0.000 1.029 396 S CA 1.078 59.271 58.200 -0.011 0.000 0.988 396 S CB -1.365 61.843 63.200 0.015 0.000 0.838 396 S HN 0.922 nan 8.310 nan 0.000 0.462 397 N N 1.828 120.521 118.700 -0.012 0.000 2.567 397 N HA 0.116 4.856 4.740 0.000 0.000 0.195 397 N C 0.449 175.931 175.510 -0.048 0.000 1.242 397 N CA 0.555 53.596 53.050 -0.016 0.000 0.884 397 N CB -0.558 37.935 38.487 0.010 0.000 1.007 397 N HN 0.464 nan 8.380 nan 0.000 0.450 398 L N -1.814 119.347 121.223 -0.104 0.000 4.950 398 L HA -0.222 4.118 4.340 0.000 0.000 0.413 398 L C -0.681 176.042 176.870 -0.245 0.000 1.020 398 L CA 0.044 54.765 54.840 -0.199 0.000 1.239 398 L CB -2.495 39.485 42.059 -0.131 0.000 2.004 398 L HN 0.223 nan 8.230 nan 0.000 0.658 399 S N -0.912 114.710 115.700 -0.130 0.000 2.545 399 S HA 0.339 4.810 4.470 0.000 0.000 0.275 399 S C -0.310 174.209 174.600 -0.134 0.000 1.299 399 S CA -0.472 57.699 58.200 -0.048 0.000 1.048 399 S CB 0.580 63.826 63.200 0.077 0.000 0.938 399 S HN 0.221 nan 8.310 nan 0.000 0.496 400 W N 3.343 124.652 121.300 0.016 0.000 2.238 400 W HA 0.503 5.163 4.660 0.000 0.000 0.321 400 W C -0.098 176.440 176.519 0.032 0.000 1.293 400 W CA -0.395 56.903 57.345 -0.078 0.000 1.204 400 W CB 0.387 29.764 29.460 -0.138 0.000 1.167 400 W HN 0.637 nan 8.180 nan 0.000 0.553 401 F N 1.498 121.523 119.950 0.123 0.000 2.599 401 F HA 0.911 5.438 4.527 0.000 0.000 0.311 401 F C -0.713 175.078 175.800 -0.016 0.000 1.076 401 F CA -2.173 55.860 58.000 0.055 0.000 0.937 401 F CB 0.631 39.641 39.000 0.017 0.000 1.282 401 F HN 0.343 nan 8.300 nan 0.000 0.460 402 A N 2.723 125.655 122.820 0.186 0.000 2.320 402 A HA 0.889 5.209 4.320 0.000 0.000 0.334 402 A C -1.416 176.218 177.584 0.084 0.000 1.147 402 A CA -0.943 51.053 52.037 -0.069 0.000 0.820 402 A CB 1.246 20.001 19.000 -0.407 0.000 1.218 402 A HN 0.879 nan 8.150 nan 0.000 0.482 403 L N 2.234 123.457 121.223 -0.001 0.000 2.471 403 L HA 0.317 4.657 4.340 0.000 0.000 0.263 403 L C 0.474 177.393 176.870 0.081 0.000 0.985 403 L CA -0.537 54.252 54.840 -0.085 0.000 0.868 403 L CB 1.716 43.560 42.059 -0.358 0.000 1.203 403 L HN 0.849 nan 8.230 nan 0.000 0.429 404 S N 0.264 116.070 115.700 0.177 0.000 2.573 404 S HA 0.060 4.531 4.470 0.000 0.000 0.277 404 S C 1.269 175.972 174.600 0.171 0.000 1.346 404 S CA -0.053 58.243 58.200 0.160 0.000 1.034 404 S CB 1.370 64.699 63.200 0.215 0.000 0.879 404 S HN 0.695 nan 8.310 nan 0.000 0.528 405 S N 1.519 117.287 115.700 0.112 0.000 2.474 405 S HA -0.108 4.362 4.470 0.000 0.000 0.235 405 S C 1.514 176.140 174.600 0.042 0.000 0.997 405 S CA 0.538 58.790 58.200 0.086 0.000 0.949 405 S CB -0.490 62.755 63.200 0.075 0.000 0.766 405 S HN 0.719 nan 8.310 nan 0.000 0.517 406 Q N 2.324 122.147 119.800 0.038 0.000 2.016 406 Q HA 0.103 4.443 4.340 0.000 0.000 0.200 406 Q C 1.787 177.648 176.000 -0.232 0.000 0.978 406 Q CA 1.579 57.395 55.803 0.022 0.000 0.833 406 Q CB -0.381 28.394 28.738 0.061 0.000 0.895 406 Q HN 0.542 nan 8.270 nan 0.000 0.427 407 N N -1.243 117.223 118.700 -0.390 0.000 2.405 407 N HA 0.045 4.785 4.740 0.000 0.000 0.175 407 N C -0.421 174.250 175.510 -1.399 0.000 1.051 407 N CA 0.457 52.826 53.050 -1.135 0.000 0.899 407 N CB 0.498 38.167 38.487 -1.364 0.000 1.000 407 N HN 0.172 nan 8.380 nan 0.000 0.451 408 F N 0.450 120.200 119.950 -0.333 0.000 2.623 408 F HA 0.350 4.878 4.527 0.000 0.000 0.361 408 F C -1.643 174.087 175.800 -0.117 0.000 1.469 408 F CA -1.646 56.213 58.000 -0.234 0.000 1.126 408 F CB 1.369 40.257 39.000 -0.188 0.000 1.221 408 F HN -0.137 nan 8.300 nan 0.000 0.536 409 P HA -0.213 nan 4.420 nan 0.000 0.215 409 P C 1.960 179.302 177.300 0.069 0.000 1.153 409 P CA 1.481 64.615 63.100 0.057 0.000 0.853 409 P CB 0.413 32.160 31.700 0.078 0.000 0.788 410 S N -0.733 115.009 115.700 0.071 0.000 2.355 410 S HA -0.119 4.351 4.470 0.000 0.000 0.222 410 S C 2.012 176.702 174.600 0.150 0.000 1.031 410 S CA 0.729 58.988 58.200 0.099 0.000 0.993 410 S CB -1.086 62.157 63.200 0.072 0.000 0.859 410 S HN 0.006 nan 8.310 nan 0.000 0.453 411 L N 1.410 122.703 121.223 0.117 0.000 1.976 411 L HA -0.032 4.308 4.340 0.000 0.000 0.209 411 L C 2.277 179.094 176.870 -0.089 0.000 1.071 411 L CA 1.643 56.483 54.840 -0.000 0.000 0.746 411 L CB -0.518 41.508 42.059 -0.054 0.000 0.890 411 L HN 0.205 nan 8.230 nan 0.000 0.432 412 V N 0.247 120.134 119.914 -0.045 0.000 2.688 412 V HA -0.294 3.826 4.120 0.000 0.000 0.256 412 V C 2.458 178.551 176.094 -0.001 0.000 1.084 412 V CA 2.076 64.357 62.300 -0.032 0.000 1.103 412 V CB -0.919 30.933 31.823 0.047 0.000 0.688 412 V HN 0.653 nan 8.190 nan 0.000 0.480 413 E N 0.987 121.199 120.200 0.021 0.000 2.170 413 E HA -0.141 4.209 4.350 0.000 0.000 0.191 413 E C 2.078 178.692 176.600 0.024 0.000 0.981 413 E CA 1.106 57.526 56.400 0.033 0.000 0.830 413 E CB -0.101 29.631 29.700 0.054 0.000 0.775 413 E HN 0.671 nan 8.360 nan 0.000 0.470 414 S N 0.198 115.910 115.700 0.019 0.000 2.720 414 S HA 0.287 4.757 4.470 0.000 0.000 0.222 414 S C 0.428 174.960 174.600 -0.113 0.000 0.958 414 S CA -0.025 58.156 58.200 -0.031 0.000 0.943 414 S CB 0.087 63.254 63.200 -0.056 0.000 0.779 414 S HN 0.389 nan 8.310 nan 0.000 0.526 415 A N 2.554 125.319 122.820 -0.090 0.000 2.325 415 A HA 0.767 5.087 4.320 0.000 0.000 0.333 415 A C -2.534 175.041 177.584 -0.016 0.000 1.155 415 A CA -2.072 49.910 52.037 -0.090 0.000 0.814 415 A CB 0.606 19.532 19.000 -0.123 0.000 1.206 415 A HN 0.404 nan 8.150 nan 0.000 0.482 416 P HA 0.292 nan 4.420 nan 0.000 0.275 416 P C -0.612 176.677 177.300 -0.017 0.000 1.227 416 P CA -0.075 63.015 63.100 -0.017 0.000 0.781 416 P CB 0.510 32.193 31.700 -0.028 0.000 0.906 417 I N 1.992 122.535 120.570 -0.045 0.000 2.662 417 I HA -0.068 4.102 4.170 0.000 0.000 0.285 417 I C 1.499 177.529 176.117 -0.144 0.000 1.161 417 I CA 0.364 61.616 61.300 -0.079 0.000 1.415 417 I CB -0.111 37.844 38.000 -0.074 0.000 1.385 417 I HN 0.397 nan 8.210 nan 0.000 0.552 418 S N 5.784 121.363 115.700 -0.202 0.000 2.558 418 S HA -0.014 4.456 4.470 0.000 0.000 0.291 418 S C 1.296 175.700 174.600 -0.327 0.000 1.306 418 S CA -0.405 57.620 58.200 -0.293 0.000 1.056 418 S CB 0.819 63.752 63.200 -0.445 0.000 0.836 418 S HN 0.670 nan 8.310 nan 0.000 0.504 419 R N 1.935 122.183 120.500 -0.420 0.000 2.083 419 R HA -0.114 4.226 4.340 0.000 0.000 0.237 419 R C 2.043 178.118 176.300 -0.375 0.000 1.137 419 R CA 2.241 57.980 56.100 -0.601 0.000 0.951 419 R CB -1.148 28.398 30.300 -1.255 0.000 0.851 419 R HN 0.912 nan 8.270 nan 0.000 0.434 420 Y N 0.100 120.201 120.300 -0.332 0.000 2.165 420 Y HA -0.268 4.282 4.550 0.001 0.000 0.286 420 Y C 2.024 177.875 175.900 -0.082 0.000 1.155 420 Y CA 1.857 59.918 58.100 -0.064 0.000 1.164 420 Y CB -0.480 38.015 38.460 0.059 0.000 0.978 420 Y HN 0.168 nan 8.280 nan 0.000 0.513 421 A N -0.985 121.790 122.820 -0.076 0.000 1.978 421 A HA -0.185 4.135 4.320 0.000 0.000 0.220 421 A C 2.309 179.825 177.584 -0.113 0.000 1.170 421 A CA 2.163 54.135 52.037 -0.108 0.000 0.636 421 A CB -0.887 17.975 19.000 -0.229 0.000 0.810 421 A HN 0.523 nan 8.150 nan 0.000 0.448 422 S N -1.544 114.077 115.700 -0.132 0.000 2.387 422 S HA 0.152 4.622 4.470 0.000 0.000 0.221 422 S C 0.989 175.559 174.600 -0.049 0.000 1.041 422 S CA 0.645 58.793 58.200 -0.086 0.000 0.959 422 S CB -0.034 63.108 63.200 -0.098 0.000 0.843 422 S HN 0.570 nan 8.310 nan 0.000 0.488 423 S N 1.200 116.888 115.700 -0.019 0.000 2.538 423 S HA 0.264 4.735 4.470 0.000 0.000 0.288 423 S C -0.093 174.538 174.600 0.051 0.000 1.108 423 S CA -0.775 57.457 58.200 0.053 0.000 0.971 423 S CB 1.264 64.569 63.200 0.175 0.000 1.041 423 S HN 0.293 nan 8.310 nan 0.000 0.483 424 D N 4.137 124.534 120.400 -0.006 0.000 2.312 424 D HA -0.150 4.490 4.640 0.000 0.000 0.211 424 D C 1.569 177.864 176.300 -0.008 0.000 0.964 424 D CA 0.241 54.218 54.000 -0.040 0.000 0.877 424 D CB -0.306 40.460 40.800 -0.056 0.000 0.924 424 D HN 0.780 nan 8.370 nan 0.000 0.515 425 R N -0.178 120.326 120.500 0.006 0.000 2.377 425 R HA -0.072 4.268 4.340 0.000 0.000 0.207 425 R C 0.509 176.674 176.300 -0.225 0.000 1.075 425 R CA 0.420 56.464 56.100 -0.094 0.000 1.035 425 R CB -0.710 29.524 30.300 -0.110 0.000 0.857 425 R HN 0.230 nan 8.270 nan 0.000 0.475 426 W N 0.451 121.705 121.300 -0.076 0.000 3.008 426 W HA 0.340 5.001 4.660 0.000 0.000 0.355 426 W C 0.901 177.436 176.519 0.026 0.000 1.095 426 W CA -0.574 56.734 57.345 -0.061 0.000 1.738 426 W CB 0.780 30.205 29.460 -0.058 0.000 1.091 426 W HN -0.082 nan 8.180 nan 0.000 0.574 427 R N 0.429 121.019 120.500 0.151 0.000 2.613 427 R HA 0.215 4.555 4.340 0.000 0.000 0.361 427 R C 0.072 176.479 176.300 0.177 0.000 1.072 427 R CA -0.136 56.083 56.100 0.198 0.000 1.089 427 R CB 0.745 30.904 30.300 -0.235 0.000 1.343 427 R HN -0.085 nan 8.270 nan 0.000 0.571 428 V N 0.164 120.159 119.914 0.136 0.000 2.837 428 V HA 0.154 4.275 4.120 0.000 0.000 0.310 428 V C 1.468 177.607 176.094 0.076 0.000 1.059 428 V CA 0.065 62.390 62.300 0.041 0.000 1.004 428 V CB 1.992 33.796 31.823 -0.032 0.000 1.045 428 V HN 0.262 nan 8.190 nan 0.000 0.465 429 S N 3.202 118.893 115.700 -0.015 0.000 2.355 429 S HA -0.159 4.311 4.470 0.000 0.000 0.222 429 S C 2.102 176.662 174.600 -0.066 0.000 1.031 429 S CA 2.335 60.471 58.200 -0.106 0.000 0.993 429 S CB -0.768 62.383 63.200 -0.081 0.000 0.859 429 S HN 1.656 nan 8.310 nan 0.000 0.453 430 S N 1.822 117.500 115.700 -0.037 0.000 2.421 430 S HA -0.194 4.276 4.470 0.000 0.000 0.239 430 S C 1.790 176.345 174.600 -0.074 0.000 1.054 430 S CA 1.707 59.883 58.200 -0.040 0.000 1.035 430 S CB -1.155 62.009 63.200 -0.060 0.000 0.840 430 S HN 0.657 nan 8.310 nan 0.000 0.475 431 I N -0.319 120.171 120.570 -0.132 0.000 2.394 431 I HA -0.058 4.112 4.170 0.000 0.000 0.251 431 I C 1.407 177.260 176.117 -0.440 0.000 1.136 431 I CA 1.309 62.411 61.300 -0.330 0.000 1.425 431 I CB -0.240 37.477 38.000 -0.472 0.000 1.079 431 I HN 0.279 nan 8.210 nan 0.000 0.425 432 F N 0.051 119.846 119.950 -0.259 0.000 2.727 432 F HA 0.071 4.598 4.527 0.000 0.000 0.302 432 F C 2.066 177.958 175.800 0.154 0.000 1.097 432 F CA 0.099 57.991 58.000 -0.181 0.000 1.330 432 F CB -0.192 38.444 39.000 -0.606 0.000 1.084 432 F HN -0.082 nan 8.300 nan 0.000 0.578 433 E N 0.082 120.403 120.200 0.202 0.000 2.285 433 E HA -0.104 4.246 4.350 0.000 0.000 0.194 433 E C 0.314 177.029 176.600 0.191 0.000 0.997 433 E CA 0.444 56.988 56.400 0.241 0.000 0.845 433 E CB 0.131 29.921 29.700 0.148 0.000 0.782 433 E HN 0.098 nan 8.360 nan 0.000 0.491 434 D N -0.828 119.661 120.400 0.150 0.000 2.362 434 D HA 0.011 4.651 4.640 0.000 0.000 0.247 434 D C 0.639 177.040 176.300 0.169 0.000 1.050 434 D CA -0.220 53.852 54.000 0.120 0.000 0.839 434 D CB 1.707 42.541 40.800 0.057 0.000 1.283 434 D HN -0.148 nan 8.370 nan 0.000 0.477 435 E N 2.080 122.363 120.200 0.137 0.000 2.031 435 E HA -0.154 4.196 4.350 0.000 0.000 0.193 435 E C 1.291 177.980 176.600 0.149 0.000 0.994 435 E CA 2.139 58.617 56.400 0.129 0.000 0.800 435 E CB -0.315 29.426 29.700 0.068 0.000 0.752 435 E HN 0.519 nan 8.360 nan 0.000 0.447 436 T N 1.262 115.880 114.554 0.107 0.000 2.746 436 T HA -0.091 4.259 4.350 0.000 0.000 0.267 436 T C 1.833 176.617 174.700 0.140 0.000 1.039 436 T CA 1.346 63.508 62.100 0.104 0.000 1.142 436 T CB -0.280 68.629 68.868 0.068 0.000 0.866 436 T HN 0.119 nan 8.240 nan 0.000 0.444 437 L N -0.204 121.091 121.223 0.121 0.000 2.046 437 L HA -0.077 4.264 4.340 0.000 0.000 0.208 437 L C 2.326 179.273 176.870 0.128 0.000 1.077 437 L CA 1.374 56.284 54.840 0.115 0.000 0.747 437 L CB -0.589 41.458 42.059 -0.021 0.000 0.896 437 L HN 0.207 nan 8.230 nan 0.000 0.432 438 F N 1.219 121.109 119.950 -0.099 0.000 2.095 438 F HA -0.273 4.254 4.527 0.000 0.000 0.298 438 F C 2.672 178.412 175.800 -0.100 0.000 1.104 438 F CA 1.903 59.776 58.000 -0.212 0.000 1.232 438 F CB -0.338 38.626 39.000 -0.059 0.000 0.987 438 F HN -0.069 nan 8.300 nan 0.000 0.475 439 K N 0.149 120.802 120.400 0.423 0.000 2.002 439 K HA -0.213 4.108 4.320 0.000 0.000 0.209 439 K C 1.992 178.741 176.600 0.249 0.000 1.048 439 K CA 1.757 58.311 56.287 0.445 0.000 0.930 439 K CB -0.435 32.232 32.500 0.278 0.000 0.714 439 K HN 0.284 nan 8.250 nan 0.000 0.438 440 N N 0.345 119.136 118.700 0.151 0.000 2.289 440 N HA -0.148 4.592 4.740 0.000 0.000 0.184 440 N C 1.638 177.029 175.510 -0.199 0.000 1.016 440 N CA 1.058 54.120 53.050 0.020 0.000 0.872 440 N CB -0.012 38.552 38.487 0.128 0.000 0.973 440 N HN 0.315 nan 8.380 nan 0.000 0.433 441 A N 1.787 124.560 122.820 -0.078 0.000 1.840 441 A HA -0.053 4.267 4.320 0.000 0.000 0.214 441 A C 2.141 179.603 177.584 -0.204 0.000 1.198 441 A CA 0.898 52.838 52.037 -0.162 0.000 0.608 441 A CB -0.528 18.480 19.000 0.014 0.000 0.839 441 A HN 0.388 nan 8.150 nan 0.000 0.443 442 I N -3.215 117.208 120.570 -0.245 0.000 3.419 442 I HA 0.221 4.391 4.170 0.000 0.000 0.286 442 I C 1.148 177.150 176.117 -0.191 0.000 1.268 442 I CA -0.008 61.093 61.300 -0.333 0.000 1.414 442 I CB -0.146 37.271 38.000 -0.971 0.000 1.074 442 I HN 0.330 nan 8.210 nan 0.000 0.457 443 M N 2.754 122.288 119.600 -0.109 0.000 2.249 443 M HA 0.385 4.865 4.480 0.000 0.000 0.340 443 M C 0.549 176.764 176.300 -0.142 0.000 1.166 443 M CA 1.569 56.840 55.300 -0.049 0.000 1.115 443 M CB 0.100 32.717 32.600 0.029 0.000 1.606 443 M HN 0.564 nan 8.290 nan 0.000 0.448 444 G N 2.186 110.838 108.800 -0.246 0.000 2.466 444 G HA2 -0.112 3.848 3.960 0.000 0.000 0.316 444 G HA3 -0.112 3.848 3.960 0.000 0.000 0.316 444 G C -1.153 173.714 174.900 -0.054 0.000 1.270 444 G CA -0.405 44.627 45.100 -0.114 0.000 0.982 444 G HN 1.218 nan 8.290 nan 0.000 0.506 445 V N 1.222 121.176 119.914 0.067 0.000 2.432 445 V HA 0.739 4.859 4.120 0.000 0.000 0.275 445 V C 0.370 176.477 176.094 0.022 0.000 1.043 445 V CA -0.269 62.097 62.300 0.110 0.000 0.925 445 V CB 0.402 32.305 31.823 0.133 0.000 0.985 445 V HN 0.970 nan 8.190 nan 0.000 0.466 446 H N 3.961 122.992 119.070 -0.064 0.000 2.570 446 H HA 0.566 5.122 4.556 0.000 0.000 0.342 446 H C -0.323 174.964 175.328 -0.069 0.000 1.245 446 H CA -0.609 55.416 56.048 -0.039 0.000 1.318 446 H CB 1.035 30.783 29.762 -0.024 0.000 1.694 446 H HN 0.721 nan 8.280 nan 0.000 0.592 447 Q N 2.062 121.876 119.800 0.023 0.000 2.798 447 Q HA 0.282 4.622 4.340 0.000 0.000 0.250 447 Q C -0.681 175.093 176.000 -0.376 0.000 1.006 447 Q CA -0.479 55.218 55.803 -0.176 0.000 0.759 447 Q CB 0.117 28.688 28.738 -0.277 0.000 1.201 447 Q HN 0.671 nan 8.270 nan 0.000 0.486 448 I N -0.282 120.192 120.570 -0.161 0.000 3.017 448 I HA -0.030 4.140 4.170 0.000 0.000 0.310 448 I C -1.133 174.854 176.117 -0.218 0.000 1.220 448 I CA 0.506 61.743 61.300 -0.106 0.000 1.450 448 I CB 0.343 38.388 38.000 0.074 0.000 1.317 448 I HN 0.448 nan 8.210 nan 0.000 0.570 449 Y N 0.000 120.356 120.300 0.093 0.000 2.660 449 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 449 Y CA 0.000 58.142 58.100 0.071 0.000 1.940 449 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 449 Y HN 0.000 nan 8.280 nan 0.000 0.758