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 3adw_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETXXXXH PLLQEIY 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.517 116.214 115.700 -0.006 0.000 2.402 208 S HA -0.139 4.331 4.470 0.000 0.000 0.233 208 S C 1.892 176.490 174.600 -0.003 0.000 1.030 208 S CA 1.799 59.994 58.200 -0.008 0.000 1.003 208 S CB -0.223 62.971 63.200 -0.012 0.000 0.813 208 S HN 0.461 nan 8.310 nan 0.000 0.477 209 A N 0.743 123.562 122.820 -0.001 0.000 1.898 209 A HA -0.081 4.239 4.320 0.000 0.000 0.216 209 A C 1.905 179.494 177.584 0.008 0.000 1.181 209 A CA 1.926 53.965 52.037 0.003 0.000 0.620 209 A CB -1.101 17.901 19.000 0.003 0.000 0.819 209 A HN 0.667 nan 8.150 nan 0.000 0.442 210 D N -0.844 119.560 120.400 0.007 0.000 2.178 210 D HA -0.107 4.533 4.640 0.000 0.000 0.201 210 D C 1.613 177.923 176.300 0.016 0.000 0.980 210 D CA 0.864 54.870 54.000 0.009 0.000 0.842 210 D CB -0.082 40.721 40.800 0.005 0.000 0.948 210 D HN 0.221 nan 8.370 nan 0.000 0.472 211 L N 0.340 121.571 121.223 0.013 0.000 2.109 211 L HA 0.023 4.363 4.340 0.000 0.000 0.207 211 L C 2.314 179.201 176.870 0.028 0.000 1.086 211 L CA 1.162 56.013 54.840 0.019 0.000 0.760 211 L CB -0.553 41.508 42.059 0.004 0.000 0.910 211 L HN 0.010 nan 8.230 nan 0.000 0.437 212 R N -0.561 119.951 120.500 0.020 0.000 2.148 212 R HA 0.096 4.436 4.340 0.000 0.000 0.223 212 R C 2.152 178.479 176.300 0.046 0.000 1.088 212 R CA 1.074 57.188 56.100 0.024 0.000 0.985 212 R CB -1.044 29.262 30.300 0.009 0.000 0.880 212 R HN 0.341 nan 8.270 nan 0.000 0.451 213 A N 1.256 124.103 122.820 0.046 0.000 1.873 213 A HA -0.116 4.204 4.320 0.000 0.000 0.215 213 A C 2.156 179.801 177.584 0.102 0.000 1.186 213 A CA 0.990 53.065 52.037 0.063 0.000 0.616 213 A CB -0.510 18.513 19.000 0.038 0.000 0.823 213 A HN 0.208 nan 8.150 nan 0.000 0.442 214 L N -0.044 121.229 121.223 0.083 0.000 2.046 214 L HA -0.081 4.260 4.340 0.000 0.000 0.208 214 L C 2.623 179.597 176.870 0.173 0.000 1.077 214 L CA 2.298 57.207 54.840 0.115 0.000 0.747 214 L CB -0.858 41.248 42.059 0.078 0.000 0.896 214 L HN 0.341 nan 8.230 nan 0.000 0.432 215 A N -0.789 122.109 122.820 0.130 0.000 1.902 215 A HA -0.205 4.115 4.320 0.000 0.000 0.217 215 A C 2.394 180.078 177.584 0.167 0.000 1.181 215 A CA 1.762 53.879 52.037 0.134 0.000 0.623 215 A CB -0.614 18.432 19.000 0.077 0.000 0.818 215 A HN 0.376 nan 8.150 nan 0.000 0.443 216 K N -0.518 119.973 120.400 0.152 0.000 2.026 216 K HA -0.183 4.137 4.320 0.000 0.000 0.208 216 K C 2.013 178.755 176.600 0.237 0.000 1.048 216 K CA 1.762 58.155 56.287 0.177 0.000 0.929 216 K CB -0.683 31.894 32.500 0.129 0.000 0.713 216 K HN 0.776 nan 8.250 nan 0.000 0.439 217 H N 0.708 119.859 119.070 0.136 0.000 2.352 217 H HA -0.092 4.464 4.556 0.001 0.000 0.299 217 H C 2.119 177.549 175.328 0.170 0.000 1.097 217 H CA 1.730 57.854 56.048 0.126 0.000 1.311 217 H CB 0.008 29.820 29.762 0.084 0.000 1.377 217 H HN 0.094 nan 8.280 nan 0.000 0.504 218 L N -0.294 121.052 121.223 0.205 0.000 2.056 218 L HA -0.207 4.133 4.340 0.000 0.000 0.207 218 L C 2.687 179.743 176.870 0.310 0.000 1.078 218 L CA 1.355 56.350 54.840 0.259 0.000 0.749 218 L CB -0.738 41.517 42.059 0.326 0.000 0.901 218 L HN 0.258 nan 8.230 nan 0.000 0.433 219 Y N 1.340 121.717 120.300 0.129 0.000 2.114 219 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 219 Y C 2.342 178.334 175.900 0.153 0.000 1.143 219 Y CA 1.838 59.995 58.100 0.094 0.000 1.135 219 Y CB -0.334 38.149 38.460 0.039 0.000 0.980 219 Y HN 0.209 nan 8.280 nan 0.000 0.499 220 D N -0.658 119.773 120.400 0.051 0.000 2.116 220 D HA -0.227 4.413 4.640 0.000 0.000 0.193 220 D C 2.461 178.712 176.300 -0.082 0.000 0.998 220 D CA 1.793 55.758 54.000 -0.059 0.000 0.836 220 D CB -0.713 40.100 40.800 0.022 0.000 0.951 220 D HN 0.402 nan 8.370 nan 0.000 0.449 221 S N -0.696 114.974 115.700 -0.049 0.000 2.368 221 S HA -0.221 4.250 4.470 0.000 0.000 0.225 221 S C 2.100 176.780 174.600 0.134 0.000 1.030 221 S CA 0.837 59.043 58.200 0.011 0.000 0.999 221 S CB -0.487 62.697 63.200 -0.027 0.000 0.844 221 S HN 0.350 nan 8.310 nan 0.000 0.459 222 Y N 1.676 122.012 120.300 0.059 0.000 2.181 222 Y HA -0.060 4.490 4.550 0.000 0.000 0.288 222 Y C 1.964 177.818 175.900 -0.077 0.000 1.146 222 Y CA 1.605 59.660 58.100 -0.075 0.000 1.164 222 Y CB -0.371 38.033 38.460 -0.092 0.000 0.982 222 Y HN 0.246 nan 8.280 nan 0.000 0.515 223 I N 1.077 121.643 120.570 -0.007 0.000 2.226 223 I HA -0.277 3.893 4.170 0.000 0.000 0.245 223 I C 2.395 178.430 176.117 -0.138 0.000 1.100 223 I CA 1.733 62.958 61.300 -0.124 0.000 1.374 223 I CB -1.155 36.682 38.000 -0.271 0.000 1.057 223 I HN 0.327 nan 8.210 nan 0.000 0.413 224 K N 0.388 120.705 120.400 -0.138 0.000 2.155 224 K HA -0.069 4.252 4.320 0.000 0.000 0.203 224 K C 2.123 178.594 176.600 -0.214 0.000 1.052 224 K CA 1.266 57.471 56.287 -0.138 0.000 0.948 224 K CB 0.205 32.643 32.500 -0.103 0.000 0.728 224 K HN 0.100 nan 8.250 nan 0.000 0.448 225 S N -0.073 115.411 115.700 -0.359 0.000 2.425 225 S HA 0.093 4.563 4.470 0.000 0.000 0.225 225 S C -0.157 173.974 174.600 -0.782 0.000 1.024 225 S CA 0.347 58.181 58.200 -0.611 0.000 0.951 225 S CB 0.050 62.745 63.200 -0.841 0.000 0.796 225 S HN 0.134 nan 8.310 nan 0.000 0.498 226 F N 1.339 121.099 119.950 -0.318 0.000 2.402 226 F HA 0.419 4.946 4.527 0.000 0.000 0.355 226 F C -1.811 173.845 175.800 -0.239 0.000 1.123 226 F CA -2.621 55.175 58.000 -0.340 0.000 1.021 226 F CB 0.763 39.404 39.000 -0.598 0.000 1.160 226 F HN -0.101 nan 8.300 nan 0.000 0.451 227 P HA -0.187 nan 4.420 nan 0.000 0.212 227 P C 0.128 177.435 177.300 0.012 0.000 1.178 227 P CA 0.992 64.090 63.100 -0.005 0.000 0.915 227 P CB 0.250 31.954 31.700 0.006 0.000 0.788 228 L N 0.850 122.086 121.223 0.022 0.000 2.282 228 L HA 0.249 4.590 4.340 0.000 0.000 0.287 228 L C 0.343 177.223 176.870 0.017 0.000 1.075 228 L CA -0.333 54.523 54.840 0.028 0.000 0.839 228 L CB -0.537 41.544 42.059 0.037 0.000 1.219 228 L HN 0.001 nan 8.230 nan 0.000 0.434 229 T N 0.627 115.208 114.554 0.046 0.000 2.816 229 T HA 0.199 4.549 4.350 0.000 0.000 0.282 229 T C 1.056 175.825 174.700 0.115 0.000 0.993 229 T CA -0.287 61.871 62.100 0.097 0.000 0.994 229 T CB 0.882 69.847 68.868 0.163 0.000 1.025 229 T HN 0.667 nan 8.240 nan 0.000 0.529 230 K N 0.250 120.748 120.400 0.164 0.000 2.097 230 K HA -0.020 4.301 4.320 0.000 0.000 0.205 230 K C 2.434 179.102 176.600 0.114 0.000 1.050 230 K CA 1.036 57.402 56.287 0.132 0.000 0.938 230 K CB -0.796 31.792 32.500 0.147 0.000 0.718 230 K HN 0.722 nan 8.250 nan 0.000 0.442 231 A N 1.729 124.626 122.820 0.128 0.000 1.883 231 A HA -0.206 4.115 4.320 0.000 0.000 0.217 231 A C 1.921 179.556 177.584 0.085 0.000 1.186 231 A CA 1.802 53.901 52.037 0.104 0.000 0.624 231 A CB -0.385 18.687 19.000 0.120 0.000 0.822 231 A HN 0.312 nan 8.150 nan 0.000 0.444 232 K N -0.448 120.005 120.400 0.089 0.000 2.026 232 K HA -0.034 4.287 4.320 0.000 0.000 0.208 232 K C 2.359 179.001 176.600 0.070 0.000 1.048 232 K CA 1.102 57.433 56.287 0.073 0.000 0.929 232 K CB -0.357 32.184 32.500 0.070 0.000 0.713 232 K HN 0.431 nan 8.250 nan 0.000 0.439 233 A N 1.775 124.641 122.820 0.078 0.000 1.908 233 A HA -0.178 4.142 4.320 0.000 0.000 0.218 233 A C 2.063 179.694 177.584 0.079 0.000 1.181 233 A CA 1.337 53.424 52.037 0.083 0.000 0.627 233 A CB -0.326 18.726 19.000 0.087 0.000 0.818 233 A HN 0.120 nan 8.150 nan 0.000 0.445 234 R N -0.381 120.162 120.500 0.072 0.000 2.096 234 R HA -0.049 4.291 4.340 0.000 0.000 0.235 234 R C 2.432 178.757 176.300 0.042 0.000 1.127 234 R CA 1.374 57.509 56.100 0.059 0.000 0.968 234 R CB -1.262 29.071 30.300 0.055 0.000 0.861 234 R HN 0.541 nan 8.270 nan 0.000 0.440 235 A N 1.265 124.111 122.820 0.043 0.000 1.883 235 A HA -0.139 4.181 4.320 0.000 0.000 0.217 235 A C 2.325 179.922 177.584 0.021 0.000 1.186 235 A CA 1.344 53.399 52.037 0.030 0.000 0.624 235 A CB -0.521 18.500 19.000 0.035 0.000 0.822 235 A HN 0.202 nan 8.150 nan 0.000 0.444 236 I N -0.481 120.108 120.570 0.031 0.000 2.202 236 I HA -0.244 3.926 4.170 0.000 0.000 0.242 236 I C 2.410 178.520 176.117 -0.012 0.000 1.091 236 I CA 1.113 62.425 61.300 0.021 0.000 1.368 236 I CB -0.419 37.612 38.000 0.052 0.000 1.058 236 I HN 0.280 nan 8.210 nan 0.000 0.410 237 L N 0.447 121.676 121.223 0.010 0.000 2.042 237 L HA -0.211 4.130 4.340 0.000 0.000 0.210 237 L C 2.709 179.543 176.870 -0.060 0.000 1.076 237 L CA 2.089 56.916 54.840 -0.022 0.000 0.749 237 L CB -1.003 41.094 42.059 0.064 0.000 0.893 237 L HN 0.448 nan 8.230 nan 0.000 0.432 238 T N -3.772 110.767 114.554 -0.025 0.000 3.088 238 T HA 0.148 4.498 4.350 0.000 0.000 0.259 238 T C 1.467 176.141 174.700 -0.043 0.000 1.122 238 T CA 0.508 62.590 62.100 -0.030 0.000 1.095 238 T CB 0.255 69.118 68.868 -0.008 0.000 0.930 238 T HN 0.509 nan 8.240 nan 0.000 0.508 239 G N 0.739 109.511 108.800 -0.047 0.000 2.143 239 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 239 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 239 G C 0.029 174.915 174.900 -0.024 0.000 0.981 239 G CA 0.378 45.451 45.100 -0.046 0.000 0.665 239 G HN 0.786 nan 8.290 nan 0.000 0.528 245 S N 2.818 118.538 115.700 0.034 0.000 2.573 245 S HA 0.042 4.513 4.470 0.000 0.000 0.297 245 S C -1.882 172.760 174.600 0.071 0.000 1.280 245 S CA -0.436 57.781 58.200 0.028 0.000 1.061 245 S CB -0.161 63.041 63.200 0.003 0.000 0.812 245 S HN 0.257 nan 8.310 nan 0.000 0.500 246 P HA 0.223 nan 4.420 nan 0.000 0.274 246 P C -0.467 176.952 177.300 0.198 0.000 1.231 246 P CA -0.564 62.635 63.100 0.163 0.000 0.790 246 P CB 0.357 32.159 31.700 0.170 0.000 0.951 247 F N 2.612 122.662 119.950 0.166 0.000 2.504 247 F HA 0.182 4.709 4.527 0.000 0.000 0.369 247 F C -0.274 175.654 175.800 0.213 0.000 1.082 247 F CA -0.027 58.080 58.000 0.178 0.000 1.216 247 F CB 0.394 39.521 39.000 0.210 0.000 1.108 247 F HN -0.051 nan 8.300 nan 0.000 0.554 248 V N 8.477 128.144 119.914 -0.411 0.000 2.364 248 V HA 0.215 4.335 4.120 0.000 0.000 0.272 248 V C 0.304 176.303 176.094 -0.159 0.000 1.036 248 V CA -0.590 61.669 62.300 -0.069 0.000 0.880 248 V CB 0.966 32.833 31.823 0.073 0.000 0.991 248 V HN 0.536 nan 8.190 nan 0.000 0.460 249 I N 6.714 127.293 120.570 0.016 0.000 2.287 249 I HA 0.232 4.403 4.170 0.000 0.000 0.290 249 I C 0.452 176.406 176.117 -0.272 0.000 1.069 249 I CA -0.226 60.965 61.300 -0.182 0.000 1.237 249 I CB 0.388 38.325 38.000 -0.106 0.000 1.418 249 I HN 0.833 nan 8.210 nan 0.000 0.481 250 Y N 3.063 123.190 120.300 -0.287 0.000 2.426 250 Y HA 0.387 4.937 4.550 0.000 0.000 0.249 250 Y C -0.035 175.722 175.900 -0.240 0.000 1.103 250 Y CA -0.790 57.204 58.100 -0.177 0.000 1.256 250 Y CB 0.110 38.536 38.460 -0.057 0.000 1.208 250 Y HN 0.515 nan 8.280 nan 0.000 0.519 251 D N -1.972 117.912 120.400 -0.860 0.000 2.768 251 D HA 0.136 4.776 4.640 0.000 0.000 0.327 251 D C 0.567 176.531 176.300 -0.561 0.000 1.302 251 D CA -0.711 53.007 54.000 -0.470 0.000 0.897 251 D CB 0.482 41.228 40.800 -0.090 0.000 1.420 251 D HN -0.092 nan 8.370 nan 0.000 0.494 252 M N 0.515 120.087 119.600 -0.046 0.000 2.073 252 M HA -0.054 4.426 4.480 0.000 0.000 0.258 252 M C 1.378 177.631 176.300 -0.077 0.000 1.070 252 M CA 1.804 57.123 55.300 0.031 0.000 1.103 252 M CB -1.024 31.646 32.600 0.117 0.000 1.321 252 M HN 0.450 nan 8.290 nan 0.000 0.405 253 N N -0.592 118.052 118.700 -0.092 0.000 2.166 253 N HA -0.107 4.634 4.740 0.000 0.000 0.186 253 N C 1.679 177.126 175.510 -0.104 0.000 1.019 253 N CA 1.695 54.701 53.050 -0.072 0.000 0.856 253 N CB -0.364 38.100 38.487 -0.038 0.000 0.993 253 N HN 0.368 nan 8.380 nan 0.000 0.426 254 S N 1.547 117.078 115.700 -0.282 0.000 2.359 254 S HA -0.123 4.348 4.470 0.000 0.000 0.224 254 S C 1.987 176.609 174.600 0.038 0.000 1.035 254 S CA 0.652 58.711 58.200 -0.236 0.000 1.018 254 S CB -0.470 62.238 63.200 -0.819 0.000 0.876 254 S HN 0.216 nan 8.310 nan 0.000 0.448 255 L N 1.796 122.937 121.223 -0.137 0.000 1.956 255 L HA -0.085 4.255 4.340 0.000 0.000 0.216 255 L C 2.366 179.259 176.870 0.039 0.000 1.073 255 L CA 2.054 56.892 54.840 -0.003 0.000 0.762 255 L CB -0.717 41.327 42.059 -0.027 0.000 0.889 255 L HN 0.331 nan 8.230 nan 0.000 0.433 256 M N -1.473 118.125 119.600 -0.004 0.000 2.144 256 M HA -0.313 4.167 4.480 0.000 0.000 0.260 256 M C 2.312 178.564 176.300 -0.080 0.000 1.067 256 M CA 2.516 57.800 55.300 -0.027 0.000 1.095 256 M CB -0.151 32.437 32.600 -0.020 0.000 1.365 256 M HN 0.541 nan 8.290 nan 0.000 0.406 257 M N -0.838 118.721 119.600 -0.069 0.000 2.254 257 M HA -0.029 4.451 4.480 0.000 0.000 0.265 257 M C 1.842 177.866 176.300 -0.461 0.000 1.066 257 M CA 1.700 56.908 55.300 -0.153 0.000 1.123 257 M CB -0.353 32.259 32.600 0.021 0.000 1.388 257 M HN 0.379 nan 8.290 nan 0.000 0.425 258 G N 0.225 108.744 108.800 -0.468 0.000 2.418 258 G HA2 -0.208 3.753 3.960 0.000 0.000 0.217 258 G HA3 -0.208 3.753 3.960 0.000 0.000 0.217 258 G C 1.246 175.575 174.900 -0.952 0.000 1.158 258 G CA 0.903 45.541 45.100 -0.770 0.000 0.771 258 G HN 0.572 nan 8.290 nan 0.000 0.545 259 E N 0.088 120.019 120.200 -0.449 0.000 2.072 259 E HA -0.110 4.240 4.350 0.000 0.000 0.191 259 E C 2.070 178.414 176.600 -0.427 0.000 0.985 259 E CA 0.960 57.113 56.400 -0.413 0.000 0.801 259 E CB -0.075 29.558 29.700 -0.111 0.000 0.750 259 E HN 0.401 nan 8.360 nan 0.000 0.452 260 D N 0.942 121.143 120.400 -0.332 0.000 2.084 260 D HA -0.149 4.491 4.640 0.000 0.000 0.199 260 D C 1.912 178.033 176.300 -0.298 0.000 0.981 260 D CA 1.025 54.870 54.000 -0.259 0.000 0.841 260 D CB 0.149 40.843 40.800 -0.177 0.000 0.997 260 D HN -0.141 nan 8.370 nan 0.000 0.454 261 K N 0.300 120.491 120.400 -0.348 0.000 2.281 261 K HA -0.033 4.287 4.320 0.000 0.000 0.203 261 K C 0.695 177.084 176.600 -0.352 0.000 1.046 261 K CA 0.747 56.847 56.287 -0.312 0.000 0.938 261 K CB -0.234 32.076 32.500 -0.315 0.000 0.737 261 K HN 0.479 nan 8.250 nan 0.000 0.458 262 I N -2.054 118.196 120.570 -0.533 0.000 2.714 262 I HA 0.247 4.417 4.170 0.000 0.000 0.274 262 I C -1.277 174.414 176.117 -0.710 0.000 1.261 262 I CA -0.952 60.034 61.300 -0.523 0.000 1.008 262 I CB 1.390 39.101 38.000 -0.482 0.000 1.289 262 I HN -0.258 nan 8.210 nan 0.000 0.529 263 K N 3.989 124.132 120.400 -0.428 0.000 2.264 263 K HA 0.025 4.345 4.320 0.000 0.000 0.262 263 K C -0.711 175.746 176.600 -0.238 0.000 1.247 263 K CA 0.395 56.486 56.287 -0.328 0.000 1.248 263 K CB -0.293 32.098 32.500 -0.182 0.000 0.825 263 K HN 0.338 nan 8.250 nan 0.000 0.468 264 F N 2.578 122.486 119.950 -0.070 0.000 2.538 264 F HA -0.022 4.505 4.527 0.000 0.000 0.382 264 F C 1.296 177.027 175.800 -0.114 0.000 1.069 264 F CA -0.356 57.627 58.000 -0.027 0.000 1.138 264 F CB 0.132 39.180 39.000 0.080 0.000 1.068 264 F HN 0.264 nan 8.300 nan 0.000 0.556 265 K N 4.040 124.425 120.400 -0.026 0.000 2.979 265 K HA -0.061 4.259 4.320 0.000 0.000 0.250 265 K C -0.127 176.085 176.600 -0.647 0.000 1.038 265 K CA 0.631 56.781 56.287 -0.229 0.000 1.121 265 K CB -0.709 31.703 32.500 -0.147 0.000 1.173 265 K HN 0.534 nan 8.250 nan 0.000 0.271 266 H N -0.288 118.508 119.070 -0.456 0.000 4.179 266 H HA 0.188 4.744 4.556 0.000 0.000 0.413 266 H C 1.351 176.185 175.328 -0.823 0.000 1.368 266 H CA 0.145 55.590 56.048 -1.004 0.000 1.046 266 H CB -0.032 29.424 29.762 -0.510 0.000 0.902 266 H HN 0.161 nan 8.280 nan 0.000 0.774 267 I N -0.352 119.993 120.570 -0.376 0.000 2.584 267 I HA -0.095 4.075 4.170 0.000 0.000 0.255 267 I C 2.220 178.265 176.117 -0.120 0.000 1.145 267 I CA 1.414 62.584 61.300 -0.216 0.000 1.462 267 I CB -0.791 37.124 38.000 -0.141 0.000 1.102 267 I HN 0.458 nan 8.210 nan 0.000 0.433 268 T N 0.331 114.838 114.554 -0.078 0.000 2.701 268 T HA -0.187 4.164 4.350 0.000 0.000 0.265 268 T C -0.118 174.548 174.700 -0.057 0.000 1.032 268 T CA 2.068 64.142 62.100 -0.043 0.000 1.158 268 T CB -2.494 66.378 68.868 0.007 0.000 0.854 268 T HN 0.341 nan 8.240 nan 0.000 0.463 269 P HA 0.146 nan 4.420 nan 0.000 0.215 269 P C 1.135 178.406 177.300 -0.047 0.000 1.157 269 P CA 0.561 63.624 63.100 -0.061 0.000 0.863 269 P CB -0.392 31.269 31.700 -0.066 0.000 0.787 270 L N 0.002 121.198 121.223 -0.045 0.000 2.514 270 L HA 0.047 4.387 4.340 0.000 0.000 0.280 270 L C 0.554 177.399 176.870 -0.042 0.000 1.223 270 L CA -0.453 54.368 54.840 -0.031 0.000 0.864 270 L CB 0.109 42.156 42.059 -0.020 0.000 1.118 270 L HN 0.070 nan 8.230 nan 0.000 0.494 271 Q N 1.552 121.331 119.800 -0.034 0.000 2.173 271 Q HA 0.237 4.577 4.340 0.000 0.000 0.186 271 Q C -0.244 175.720 176.000 -0.060 0.000 1.018 271 Q CA -0.487 55.292 55.803 -0.040 0.000 1.064 271 Q CB 0.263 28.985 28.738 -0.027 0.000 1.130 271 Q HN 0.761 nan 8.270 nan 0.000 0.553 272 E N -0.345 119.820 120.200 -0.059 0.000 2.359 272 E HA -0.313 4.037 4.350 0.000 0.000 0.157 272 E C -0.766 175.737 176.600 -0.162 0.000 1.718 272 E CA 1.531 57.882 56.400 -0.083 0.000 0.620 272 E CB -1.042 28.623 29.700 -0.058 0.000 1.057 272 E HN 0.770 nan 8.360 nan 0.000 0.322 273 Q N 0.600 120.313 119.800 -0.144 0.000 2.164 273 Q HA 0.343 4.683 4.340 0.000 0.000 0.165 273 Q C 0.374 176.295 176.000 -0.131 0.000 0.570 273 Q CA 0.263 55.956 55.803 -0.182 0.000 0.759 273 Q CB 0.476 29.141 28.738 -0.122 0.000 1.059 273 Q HN 0.311 nan 8.270 nan 0.000 0.464 274 S N -0.920 114.728 115.700 -0.086 0.000 2.079 274 S HA 0.014 4.484 4.470 0.000 0.000 0.237 274 S C -0.456 174.113 174.600 -0.052 0.000 0.900 274 S CA 0.221 58.384 58.200 -0.062 0.000 1.599 274 S CB 0.440 63.602 63.200 -0.064 0.000 1.167 274 S HN 0.532 nan 8.310 nan 0.000 0.551 275 K N 1.745 122.113 120.400 -0.054 0.000 2.884 275 K HA -0.260 4.060 4.320 0.000 0.000 0.247 275 K C -0.534 176.044 176.600 -0.037 0.000 0.951 275 K CA 1.510 57.772 56.287 -0.041 0.000 0.706 275 K CB -1.321 31.160 32.500 -0.032 0.000 1.240 275 K HN 0.333 nan 8.250 nan 0.000 0.484 276 E N 1.519 121.687 120.200 -0.054 0.000 2.145 276 E HA 0.126 4.477 4.350 0.000 0.000 0.262 276 E C 1.455 178.002 176.600 -0.088 0.000 0.883 276 E CA 0.145 56.509 56.400 -0.060 0.000 0.748 276 E CB 1.656 31.316 29.700 -0.068 0.000 1.140 276 E HN 0.220 nan 8.360 nan 0.000 0.417 277 V N 3.584 123.468 119.914 -0.050 0.000 2.236 277 V HA -0.374 3.746 4.120 0.000 0.000 0.255 277 V C 2.020 178.040 176.094 -0.122 0.000 1.068 277 V CA 2.555 64.834 62.300 -0.035 0.000 1.044 277 V CB -1.395 30.455 31.823 0.045 0.000 0.653 277 V HN 0.609 nan 8.190 nan 0.000 0.448 278 A N 0.890 123.588 122.820 -0.202 0.000 1.892 278 A HA -0.172 4.149 4.320 0.000 0.000 0.218 278 A C 2.258 179.388 177.584 -0.757 0.000 1.188 278 A CA 2.632 54.422 52.037 -0.412 0.000 0.631 278 A CB -0.820 17.957 19.000 -0.372 0.000 0.822 278 A HN 0.668 nan 8.150 nan 0.000 0.447 279 I N -1.261 118.905 120.570 -0.673 0.000 2.315 279 I HA -0.240 3.930 4.170 0.000 0.000 0.248 279 I C 2.777 178.742 176.117 -0.252 0.000 1.117 279 I CA 1.281 62.239 61.300 -0.570 0.000 1.404 279 I CB -0.344 37.482 38.000 -0.290 0.000 1.071 279 I HN 0.289 nan 8.210 nan 0.000 0.419 280 R N 0.539 120.934 120.500 -0.174 0.000 2.115 280 R HA -0.034 4.306 4.340 0.000 0.000 0.226 280 R C 2.310 178.563 176.300 -0.078 0.000 1.100 280 R CA 1.150 57.193 56.100 -0.095 0.000 0.980 280 R CB -0.176 30.086 30.300 -0.064 0.000 0.875 280 R HN 0.370 nan 8.270 nan 0.000 0.445 281 I N -0.039 120.484 120.570 -0.078 0.000 2.252 281 I HA -0.270 3.900 4.170 0.000 0.000 0.245 281 I C 2.178 178.298 176.117 0.006 0.000 1.102 281 I CA 1.130 62.425 61.300 -0.009 0.000 1.385 281 I CB -0.270 37.769 38.000 0.065 0.000 1.064 281 I HN 0.066 nan 8.210 nan 0.000 0.414 282 F N 1.878 121.668 119.950 -0.267 0.000 2.126 282 F HA -0.272 4.256 4.527 0.000 0.000 0.299 282 F C 2.554 178.289 175.800 -0.109 0.000 1.096 282 F CA 1.788 59.596 58.000 -0.319 0.000 1.255 282 F CB -0.266 38.438 39.000 -0.493 0.000 0.997 282 F HN 0.061 nan 8.300 nan 0.000 0.479 283 Q N -0.461 119.316 119.800 -0.039 0.000 2.230 283 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 283 Q C 2.499 178.426 176.000 -0.121 0.000 0.963 283 Q CA 0.995 56.757 55.803 -0.068 0.000 0.866 283 Q CB -0.591 28.153 28.738 0.011 0.000 0.931 283 Q HN 0.571 nan 8.270 nan 0.000 0.452 284 G N 0.284 109.005 108.800 -0.133 0.000 2.422 284 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 284 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 284 G C 1.531 176.327 174.900 -0.173 0.000 1.140 284 G CA 0.753 45.734 45.100 -0.199 0.000 0.775 284 G HN 0.440 nan 8.290 nan 0.000 0.545 285 C N -0.256 118.960 119.300 -0.140 0.000 2.425 285 C HA -0.019 4.441 4.460 0.000 0.000 0.277 285 C C 2.888 177.830 174.990 -0.080 0.000 1.280 285 C CA 1.315 60.284 59.018 -0.082 0.000 1.744 285 C CB -0.650 27.105 27.740 0.026 0.000 1.989 285 C HN 0.410 nan 8.230 nan 0.000 0.491 286 Q N -0.291 119.424 119.800 -0.142 0.000 2.020 286 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 286 Q C 1.985 177.983 176.000 -0.004 0.000 0.982 286 Q CA 1.784 57.540 55.803 -0.077 0.000 0.838 286 Q CB -0.989 27.693 28.738 -0.094 0.000 0.899 286 Q HN 0.825 nan 8.270 nan 0.000 0.423 287 F N 1.862 121.670 119.950 -0.236 0.000 2.091 287 F HA -0.285 4.242 4.527 0.000 0.000 0.299 287 F C 2.432 178.263 175.800 0.053 0.000 1.103 287 F CA 1.967 59.822 58.000 -0.241 0.000 1.228 287 F CB -0.103 38.786 39.000 -0.184 0.000 0.984 287 F HN 0.008 nan 8.300 nan 0.000 0.477 288 R N 0.626 121.338 120.500 0.355 0.000 2.092 288 R HA -0.078 4.262 4.340 0.000 0.000 0.231 288 R C 2.200 178.521 176.300 0.034 0.000 1.119 288 R CA 1.906 58.163 56.100 0.262 0.000 0.970 288 R CB -1.145 29.324 30.300 0.282 0.000 0.864 288 R HN 0.309 nan 8.270 nan 0.000 0.440 289 S N -0.479 115.212 115.700 -0.015 0.000 2.356 289 S HA -0.092 4.378 4.470 0.000 0.000 0.223 289 S C 1.885 176.434 174.600 -0.085 0.000 1.032 289 S CA 1.375 59.516 58.200 -0.099 0.000 1.005 289 S CB -0.309 62.807 63.200 -0.139 0.000 0.867 289 S HN 0.162 nan 8.310 nan 0.000 0.449 290 V N 1.575 121.478 119.914 -0.018 0.000 2.407 290 V HA -0.190 3.930 4.120 0.000 0.000 0.248 290 V C 2.427 178.465 176.094 -0.095 0.000 1.055 290 V CA 1.897 64.185 62.300 -0.021 0.000 1.049 290 V CB -0.539 31.361 31.823 0.128 0.000 0.662 290 V HN 0.512 nan 8.190 nan 0.000 0.455 291 E N 0.036 120.152 120.200 -0.139 0.000 2.047 291 E HA -0.205 4.146 4.350 0.000 0.000 0.191 291 E C 2.275 178.830 176.600 -0.075 0.000 0.987 291 E CA 1.280 57.593 56.400 -0.144 0.000 0.799 291 E CB -0.262 29.343 29.700 -0.158 0.000 0.752 291 E HN 0.566 nan 8.360 nan 0.000 0.449 292 A N 0.463 123.250 122.820 -0.056 0.000 1.940 292 A HA -0.162 4.159 4.320 0.000 0.000 0.219 292 A C 2.392 179.958 177.584 -0.031 0.000 1.176 292 A CA 1.455 53.473 52.037 -0.030 0.000 0.631 292 A CB -0.729 18.231 19.000 -0.068 0.000 0.814 292 A HN 0.235 nan 8.150 nan 0.000 0.446 293 V N 0.049 119.922 119.914 -0.068 0.000 2.380 293 V HA -0.292 3.828 4.120 0.000 0.000 0.251 293 V C 2.726 178.794 176.094 -0.044 0.000 1.063 293 V CA 2.145 64.409 62.300 -0.060 0.000 1.055 293 V CB -0.695 31.085 31.823 -0.072 0.000 0.657 293 V HN 0.558 nan 8.190 nan 0.000 0.455 294 Q N -0.307 119.459 119.800 -0.058 0.000 2.123 294 Q HA -0.156 4.184 4.340 0.000 0.000 0.199 294 Q C 2.223 178.178 176.000 -0.074 0.000 0.966 294 Q CA 1.359 57.123 55.803 -0.064 0.000 0.845 294 Q CB -0.256 28.437 28.738 -0.075 0.000 0.907 294 Q HN 0.729 nan 8.270 nan 0.000 0.439 295 E N 0.199 120.355 120.200 -0.073 0.000 2.077 295 E HA -0.133 4.218 4.350 0.000 0.000 0.193 295 E C 1.925 178.433 176.600 -0.153 0.000 0.989 295 E CA 0.659 56.964 56.400 -0.158 0.000 0.800 295 E CB 0.011 29.657 29.700 -0.091 0.000 0.746 295 E HN 0.201 nan 8.360 nan 0.000 0.452 296 I N 1.145 121.750 120.570 0.057 0.000 2.226 296 I HA -0.212 3.958 4.170 0.000 0.000 0.245 296 I C 2.272 178.415 176.117 0.044 0.000 1.100 296 I CA 1.440 62.835 61.300 0.159 0.000 1.374 296 I CB -1.490 36.580 38.000 0.116 0.000 1.057 296 I HN 0.107 nan 8.210 nan 0.000 0.413 297 T N 0.393 114.935 114.554 -0.020 0.000 2.746 297 T HA -0.217 4.133 4.350 0.000 0.000 0.267 297 T C 1.839 176.495 174.700 -0.074 0.000 1.039 297 T CA 1.634 63.706 62.100 -0.046 0.000 1.142 297 T CB -0.155 68.699 68.868 -0.023 0.000 0.866 297 T HN 0.459 nan 8.240 nan 0.000 0.444 298 E N -0.139 120.011 120.200 -0.084 0.000 2.051 298 E HA -0.202 4.148 4.350 0.000 0.000 0.192 298 E C 2.078 178.612 176.600 -0.111 0.000 0.991 298 E CA 1.034 57.375 56.400 -0.099 0.000 0.799 298 E CB -0.303 29.318 29.700 -0.131 0.000 0.748 298 E HN 0.581 nan 8.360 nan 0.000 0.449 299 Y N 1.040 121.183 120.300 -0.262 0.000 2.165 299 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 299 Y C 2.120 177.920 175.900 -0.167 0.000 1.155 299 Y CA 1.752 59.717 58.100 -0.225 0.000 1.164 299 Y CB -0.745 37.588 38.460 -0.213 0.000 0.978 299 Y HN 0.165 nan 8.280 nan 0.000 0.513 300 A N 0.451 123.048 122.820 -0.371 0.000 1.940 300 A HA -0.226 4.094 4.320 0.000 0.000 0.219 300 A C 2.194 179.382 177.584 -0.660 0.000 1.176 300 A CA 2.006 53.610 52.037 -0.721 0.000 0.631 300 A CB -0.600 17.843 19.000 -0.928 0.000 0.814 300 A HN 0.547 nan 8.150 nan 0.000 0.446 301 K N 0.435 120.660 120.400 -0.291 0.000 2.362 301 K HA -0.078 4.243 4.320 0.000 0.000 0.200 301 K C 1.942 178.531 176.600 -0.020 0.000 1.046 301 K CA 1.267 57.553 56.287 -0.002 0.000 0.952 301 K CB -0.133 32.393 32.500 0.044 0.000 0.753 301 K HN 0.667 nan 8.250 nan 0.000 0.466 302 S N 0.428 116.042 115.700 -0.144 0.000 2.558 302 S HA 0.083 4.553 4.470 0.000 0.000 0.217 302 S C 0.760 175.377 174.600 0.028 0.000 0.975 302 S CA -0.286 57.885 58.200 -0.049 0.000 0.912 302 S CB -0.260 62.858 63.200 -0.138 0.000 0.776 302 S HN 0.088 nan 8.310 nan 0.000 0.526 303 I N 3.359 123.853 120.570 -0.127 0.000 2.436 303 I HA 0.249 4.419 4.170 0.000 0.000 0.289 303 I C -2.447 173.710 176.117 0.068 0.000 1.083 303 I CA -2.384 58.889 61.300 -0.046 0.000 1.372 303 I CB 0.455 38.369 38.000 -0.143 0.000 1.408 303 I HN -0.026 nan 8.210 nan 0.000 0.516 304 P HA -0.052 nan 4.420 nan 0.000 0.258 304 P C 0.903 178.235 177.300 0.053 0.000 1.172 304 P CA 0.981 64.087 63.100 0.011 0.000 0.762 304 P CB 0.442 32.112 31.700 -0.049 0.000 0.764 305 G N 2.989 111.821 108.800 0.053 0.000 2.299 305 G HA2 -0.393 3.567 3.960 0.000 0.000 0.237 305 G HA3 -0.393 3.567 3.960 0.000 0.000 0.237 305 G C 0.916 175.856 174.900 0.067 0.000 1.027 305 G CA 0.221 45.350 45.100 0.048 0.000 0.619 305 G HN 0.489 nan 8.290 nan 0.000 0.513 306 F N 1.875 121.815 119.950 -0.017 0.000 2.065 306 F HA -0.029 4.498 4.527 0.000 0.000 0.298 306 F C 2.661 178.453 175.800 -0.014 0.000 1.112 306 F CA 2.800 60.790 58.000 -0.016 0.000 1.212 306 F CB -0.381 38.602 39.000 -0.028 0.000 0.975 306 F HN 0.117 nan 8.300 nan 0.000 0.476 307 V N 0.554 120.515 119.914 0.079 0.000 2.720 307 V HA -0.309 3.811 4.120 0.000 0.000 0.256 307 V C 1.504 177.542 176.094 -0.094 0.000 1.082 307 V CA 2.221 64.511 62.300 -0.017 0.000 1.101 307 V CB -1.004 30.863 31.823 0.073 0.000 0.693 307 V HN 0.416 nan 8.190 nan 0.000 0.479 308 N N -0.511 118.145 118.700 -0.074 0.000 2.515 308 N HA 0.113 4.853 4.740 0.000 0.000 0.185 308 N C 0.356 175.804 175.510 -0.103 0.000 1.109 308 N CA -0.083 52.925 53.050 -0.069 0.000 0.903 308 N CB 0.051 38.516 38.487 -0.037 0.000 0.969 308 N HN 0.395 nan 8.380 nan 0.000 0.450 309 L N 0.585 121.700 121.223 -0.180 0.000 2.453 309 L HA 0.069 4.409 4.340 0.000 0.000 0.261 309 L C 0.834 177.601 176.870 -0.172 0.000 1.179 309 L CA -0.537 54.188 54.840 -0.191 0.000 0.813 309 L CB 0.379 42.258 42.059 -0.301 0.000 1.110 309 L HN 0.201 nan 8.230 nan 0.000 0.466 310 D N 1.310 121.635 120.400 -0.124 0.000 2.583 310 D HA -0.076 4.564 4.640 0.000 0.000 0.232 310 D C 1.107 177.336 176.300 -0.118 0.000 1.128 310 D CA 0.191 54.134 54.000 -0.095 0.000 0.859 310 D CB 0.933 41.693 40.800 -0.067 0.000 1.169 310 D HN 0.429 nan 8.370 nan 0.000 0.481 311 L N 4.015 125.182 121.223 -0.093 0.000 2.079 311 L HA -0.260 4.080 4.340 0.000 0.000 0.210 311 L C 2.030 178.860 176.870 -0.065 0.000 1.081 311 L CA 1.353 56.141 54.840 -0.087 0.000 0.752 311 L CB -0.477 41.549 42.059 -0.054 0.000 0.896 311 L HN 0.494 nan 8.230 nan 0.000 0.433 312 N N -0.278 118.395 118.700 -0.044 0.000 2.166 312 N HA -0.185 4.555 4.740 0.000 0.000 0.186 312 N C 1.395 176.896 175.510 -0.015 0.000 1.019 312 N CA 1.296 54.334 53.050 -0.020 0.000 0.856 312 N CB -0.107 38.373 38.487 -0.011 0.000 0.993 312 N HN 0.245 nan 8.380 nan 0.000 0.426 313 D N 0.578 120.953 120.400 -0.042 0.000 2.144 313 D HA -0.110 4.530 4.640 0.000 0.000 0.200 313 D C 1.833 178.102 176.300 -0.052 0.000 0.978 313 D CA 0.864 54.841 54.000 -0.038 0.000 0.833 313 D CB -0.199 40.562 40.800 -0.065 0.000 0.961 313 D HN 0.364 nan 8.370 nan 0.000 0.470 314 Q N 0.024 119.731 119.800 -0.155 0.000 2.084 314 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 314 Q C 2.297 178.345 176.000 0.080 0.000 0.978 314 Q CA 0.881 56.554 55.803 -0.217 0.000 0.844 314 Q CB 0.057 28.562 28.738 -0.388 0.000 0.898 314 Q HN 0.167 nan 8.270 nan 0.000 0.426 315 V N 0.320 120.261 119.914 0.045 0.000 2.358 315 V HA -0.233 3.888 4.120 0.000 0.000 0.246 315 V C 2.142 178.291 176.094 0.092 0.000 1.047 315 V CA 2.064 64.406 62.300 0.069 0.000 1.035 315 V CB -0.692 31.150 31.823 0.031 0.000 0.658 315 V HN 0.423 nan 8.190 nan 0.000 0.452 316 T N 0.506 115.126 114.554 0.110 0.000 2.746 316 T HA -0.112 4.239 4.350 0.000 0.000 0.267 316 T C 1.888 176.754 174.700 0.278 0.000 1.039 316 T CA 1.474 63.697 62.100 0.204 0.000 1.142 316 T CB -0.271 68.704 68.868 0.178 0.000 0.866 316 T HN 0.293 nan 8.240 nan 0.000 0.444 317 L N 0.173 121.525 121.223 0.215 0.000 2.046 317 L HA -0.075 4.265 4.340 0.000 0.000 0.208 317 L C 2.381 179.381 176.870 0.216 0.000 1.077 317 L CA 0.751 55.733 54.840 0.236 0.000 0.747 317 L CB -0.524 41.709 42.059 0.289 0.000 0.896 317 L HN 0.217 nan 8.230 nan 0.000 0.432 318 L N 0.076 121.420 121.223 0.202 0.000 2.056 318 L HA -0.180 4.160 4.340 0.000 0.000 0.207 318 L C 2.551 179.456 176.870 0.057 0.000 1.078 318 L CA 1.617 56.530 54.840 0.122 0.000 0.749 318 L CB -0.950 41.182 42.059 0.123 0.000 0.901 318 L HN 0.205 nan 8.230 nan 0.000 0.433 319 K N -1.029 119.382 120.400 0.017 0.000 2.044 319 K HA -0.240 4.080 4.320 0.000 0.000 0.210 319 K C 1.926 178.384 176.600 -0.237 0.000 1.049 319 K CA 1.991 58.188 56.287 -0.149 0.000 0.927 319 K CB -0.272 32.063 32.500 -0.276 0.000 0.713 319 K HN 0.286 nan 8.250 nan 0.000 0.443 320 Y N -1.065 119.256 120.300 0.035 0.000 2.482 320 Y HA 0.167 4.717 4.550 0.000 0.000 0.270 320 Y C 2.025 177.939 175.900 0.024 0.000 1.152 320 Y CA 0.415 58.527 58.100 0.020 0.000 1.292 320 Y CB 0.653 39.120 38.460 0.012 0.000 1.070 320 Y HN 0.227 nan 8.280 nan 0.000 0.528 321 G N -0.616 108.266 108.800 0.136 0.000 2.709 321 G HA2 -0.069 3.892 3.960 0.000 0.000 0.208 321 G HA3 -0.069 3.892 3.960 0.000 0.000 0.208 321 G C 1.623 176.537 174.900 0.023 0.000 1.129 321 G CA 0.705 45.851 45.100 0.076 0.000 0.793 321 G HN 0.272 nan 8.290 nan 0.000 0.524 322 V N -0.860 119.067 119.914 0.022 0.000 2.392 322 V HA -0.240 3.881 4.120 0.000 0.000 0.249 322 V C 2.304 178.311 176.094 -0.145 0.000 1.059 322 V CA 2.384 64.656 62.300 -0.046 0.000 1.051 322 V CB -1.171 30.624 31.823 -0.046 0.000 0.658 322 V HN 0.315 nan 8.190 nan 0.000 0.455 323 H N 0.762 119.713 119.070 -0.198 0.000 2.357 323 H HA -0.009 4.547 4.556 0.000 0.000 0.301 323 H C 2.419 177.513 175.328 -0.390 0.000 1.082 323 H CA 2.098 57.937 56.048 -0.350 0.000 1.342 323 H CB -0.170 29.494 29.762 -0.164 0.000 1.389 323 H HN 0.565 nan 8.280 nan 0.000 0.511 324 E N 0.005 120.170 120.200 -0.058 0.000 2.051 324 E HA -0.146 4.204 4.350 0.000 0.000 0.192 324 E C 2.103 178.604 176.600 -0.165 0.000 0.991 324 E CA 1.221 57.573 56.400 -0.081 0.000 0.799 324 E CB -0.056 29.614 29.700 -0.050 0.000 0.748 324 E HN 0.437 nan 8.360 nan 0.000 0.449 325 I N 0.827 121.293 120.570 -0.173 0.000 2.252 325 I HA -0.262 3.908 4.170 0.000 0.000 0.245 325 I C 2.330 178.303 176.117 -0.240 0.000 1.102 325 I CA 0.891 62.084 61.300 -0.178 0.000 1.385 325 I CB -0.194 37.733 38.000 -0.122 0.000 1.064 325 I HN 0.127 nan 8.210 nan 0.000 0.414 326 I N -0.095 120.259 120.570 -0.359 0.000 2.163 326 I HA -0.340 3.830 4.170 0.000 0.000 0.243 326 I C 2.451 178.330 176.117 -0.395 0.000 1.085 326 I CA 1.757 62.784 61.300 -0.454 0.000 1.347 326 I CB -0.413 37.156 38.000 -0.718 0.000 1.044 326 I HN 0.178 nan 8.210 nan 0.000 0.408 327 Y N 0.608 120.768 120.300 -0.234 0.000 2.314 327 Y HA -0.155 4.395 4.550 0.000 0.000 0.293 327 Y C 2.842 178.639 175.900 -0.171 0.000 1.129 327 Y CA 0.988 58.936 58.100 -0.253 0.000 1.201 327 Y CB -1.508 36.723 38.460 -0.381 0.000 0.999 327 Y HN 0.123 nan 8.280 nan 0.000 0.541 328 T N 0.105 114.620 114.554 -0.065 0.000 2.674 328 T HA -0.212 4.138 4.350 0.000 0.000 0.265 328 T C 1.997 176.675 174.700 -0.036 0.000 1.039 328 T CA 1.790 63.838 62.100 -0.087 0.000 1.150 328 T CB -0.333 68.509 68.868 -0.043 0.000 0.864 328 T HN 0.276 nan 8.240 nan 0.000 0.427 329 M N 0.246 119.802 119.600 -0.074 0.000 2.254 329 M HA 0.065 4.545 4.480 0.000 0.000 0.265 329 M C 2.220 178.493 176.300 -0.046 0.000 1.066 329 M CA 0.808 56.057 55.300 -0.085 0.000 1.123 329 M CB -0.405 32.047 32.600 -0.246 0.000 1.388 329 M HN 0.148 nan 8.290 nan 0.000 0.425 330 L N 1.086 122.283 121.223 -0.043 0.000 2.131 330 L HA -0.069 4.271 4.340 0.000 0.000 0.210 330 L C 2.527 179.398 176.870 0.003 0.000 1.092 330 L CA 1.844 56.666 54.840 -0.031 0.000 0.759 330 L CB -0.802 41.244 42.059 -0.022 0.000 0.903 330 L HN 0.206 nan 8.230 nan 0.000 0.435 331 A N -1.563 121.294 122.820 0.061 0.000 1.978 331 A HA -0.198 4.123 4.320 0.000 0.000 0.220 331 A C 2.377 180.030 177.584 0.114 0.000 1.170 331 A CA 1.887 53.984 52.037 0.099 0.000 0.636 331 A CB -0.849 18.238 19.000 0.146 0.000 0.810 331 A HN 0.525 nan 8.150 nan 0.000 0.448 332 S N -0.704 115.064 115.700 0.113 0.000 2.419 332 S HA -0.055 4.415 4.470 0.000 0.000 0.233 332 S C 1.148 175.802 174.600 0.090 0.000 1.016 332 S CA 1.102 59.370 58.200 0.112 0.000 0.974 332 S CB -0.168 63.093 63.200 0.102 0.000 0.786 332 S HN 0.365 nan 8.310 nan 0.000 0.492 333 L N 0.270 121.533 121.223 0.067 0.000 2.628 333 L HA 0.415 4.755 4.340 0.000 0.000 0.229 333 L C 0.160 177.093 176.870 0.104 0.000 1.137 333 L CA 0.628 55.514 54.840 0.077 0.000 0.909 333 L CB -0.600 41.484 42.059 0.042 0.000 1.137 333 L HN 0.244 nan 8.230 nan 0.000 0.470 334 M N -0.464 119.198 119.600 0.103 0.000 2.662 334 M HA 0.389 4.870 4.480 0.000 0.000 0.310 334 M C -0.407 176.017 176.300 0.207 0.000 1.204 334 M CA -0.311 55.083 55.300 0.156 0.000 0.891 334 M CB 2.402 35.035 32.600 0.055 0.000 1.732 334 M HN 0.171 nan 8.290 nan 0.000 0.467 335 N N -0.217 118.656 118.700 0.288 0.000 2.571 335 N HA 0.379 5.119 4.740 0.000 0.000 0.273 335 N C -0.311 175.350 175.510 0.251 0.000 1.340 335 N CA -0.966 52.221 53.050 0.228 0.000 0.789 335 N CB 1.645 40.255 38.487 0.206 0.000 1.514 335 N HN 0.722 nan 8.380 nan 0.000 0.499 336 K N -0.781 119.713 120.400 0.156 0.000 2.442 336 K HA -0.127 4.193 4.320 0.000 0.000 0.199 336 K C -0.192 176.416 176.600 0.014 0.000 1.044 336 K CA 1.481 57.823 56.287 0.092 0.000 0.941 336 K CB -0.129 32.400 32.500 0.049 0.000 0.759 336 K HN 0.456 nan 8.250 nan 0.000 0.472 337 D N 0.326 120.789 120.400 0.104 0.000 2.392 337 D HA 0.142 4.782 4.640 0.000 0.000 0.206 337 D C 0.800 177.168 176.300 0.112 0.000 1.046 337 D CA 0.779 54.840 54.000 0.102 0.000 0.865 337 D CB 1.155 42.072 40.800 0.195 0.000 0.969 337 D HN 0.430 nan 8.370 nan 0.000 0.509 338 G N -0.132 108.781 108.800 0.189 0.000 2.342 338 G HA2 0.375 4.336 3.960 0.000 0.000 0.297 338 G HA3 0.375 4.336 3.960 0.000 0.000 0.297 338 G C -2.121 172.774 174.900 -0.010 0.000 1.313 338 G CA -0.381 44.591 45.100 -0.214 0.000 0.830 338 G HN 0.021 nan 8.290 nan 0.000 0.506 339 V N -0.200 119.503 119.914 -0.353 0.000 2.789 339 V HA 0.738 4.858 4.120 0.000 0.000 0.311 339 V C -0.959 175.052 176.094 -0.139 0.000 1.073 339 V CA -0.931 61.302 62.300 -0.113 0.000 0.921 339 V CB 1.631 33.386 31.823 -0.113 0.000 1.009 339 V HN 0.781 nan 8.190 nan 0.000 0.426 340 L N 7.017 128.286 121.223 0.076 0.000 2.367 340 L HA 0.531 4.871 4.340 0.000 0.000 0.275 340 L C 0.138 177.031 176.870 0.038 0.000 1.129 340 L CA 0.538 55.461 54.840 0.138 0.000 0.839 340 L CB 0.839 42.999 42.059 0.167 0.000 1.133 340 L HN 0.687 nan 8.230 nan 0.000 0.453 341 I N -0.251 120.333 120.570 0.023 0.000 3.108 341 I HA 0.603 4.774 4.170 0.000 0.000 0.312 341 I C 0.288 176.416 176.117 0.017 0.000 1.095 341 I CA -1.013 60.270 61.300 -0.028 0.000 1.000 341 I CB 2.018 39.920 38.000 -0.163 0.000 1.229 341 I HN 0.662 nan 8.210 nan 0.000 0.454 342 S N 0.835 116.587 115.700 0.087 0.000 3.356 342 S HA -0.243 4.227 4.470 0.000 0.000 0.376 342 S C 0.483 175.152 174.600 0.114 0.000 0.924 342 S CA 1.222 59.509 58.200 0.144 0.000 1.316 342 S CB -1.638 61.657 63.200 0.159 0.000 0.922 342 S HN 1.460 nan 8.310 nan 0.000 0.553 343 E N -0.030 120.228 120.200 0.096 0.000 2.971 343 E HA -0.206 4.144 4.350 0.000 0.000 0.278 343 E C 1.327 177.981 176.600 0.089 0.000 1.009 343 E CA 2.226 58.674 56.400 0.081 0.000 0.862 343 E CB -1.547 28.196 29.700 0.072 0.000 1.436 343 E HN 2.467 nan 8.360 nan 0.000 0.434 344 G N -1.251 107.608 108.800 0.099 0.000 2.179 344 G HA2 -0.432 3.528 3.960 0.000 0.000 0.260 344 G HA3 -0.432 3.528 3.960 0.000 0.000 0.260 344 G C 0.766 175.751 174.900 0.142 0.000 0.977 344 G CA 0.604 45.773 45.100 0.116 0.000 0.641 344 G HN 0.465 nan 8.290 nan 0.000 0.533 345 Q N -0.223 119.670 119.800 0.156 0.000 2.167 345 Q HA 0.214 4.554 4.340 0.000 0.000 0.202 345 Q C 1.649 177.810 176.000 0.268 0.000 0.970 345 Q CA 1.106 57.031 55.803 0.204 0.000 0.855 345 Q CB 0.109 28.992 28.738 0.241 0.000 0.911 345 Q HN 0.688 nan 8.270 nan 0.000 0.438 346 G N -0.484 108.455 108.800 0.232 0.000 2.600 346 G HA2 0.510 4.471 3.960 0.000 0.000 0.303 346 G HA3 0.510 4.471 3.960 0.000 0.000 0.303 346 G C -1.886 173.166 174.900 0.253 0.000 1.253 346 G CA -0.565 44.695 45.100 0.265 0.000 0.974 346 G HN 0.100 nan 8.290 nan 0.000 0.483 347 F N 1.036 121.042 119.950 0.092 0.000 2.553 347 F HA 0.611 5.138 4.527 0.000 0.000 0.335 347 F C -0.254 175.591 175.800 0.075 0.000 1.148 347 F CA -1.069 56.974 58.000 0.072 0.000 0.963 347 F CB 1.972 41.011 39.000 0.065 0.000 1.217 347 F HN 0.384 nan 8.300 nan 0.000 0.441 348 M N 5.681 125.077 119.600 -0.339 0.000 2.157 348 M HA 0.321 4.801 4.480 0.000 0.000 0.354 348 M C -0.189 175.900 176.300 -0.352 0.000 1.170 348 M CA -0.145 55.037 55.300 -0.197 0.000 1.060 348 M CB 1.083 33.656 32.600 -0.045 0.000 1.615 348 M HN 0.659 nan 8.290 nan 0.000 0.460 349 T N 4.275 118.768 114.554 -0.101 0.000 2.928 349 T HA 0.022 4.372 4.350 0.000 0.000 0.305 349 T C 1.187 175.873 174.700 -0.022 0.000 1.035 349 T CA 0.181 62.267 62.100 -0.023 0.000 1.145 349 T CB 0.601 69.577 68.868 0.180 0.000 0.963 349 T HN 0.771 nan 8.240 nan 0.000 0.545 350 R N 2.157 122.542 120.500 -0.193 0.000 2.096 350 R HA -0.099 4.241 4.340 0.000 0.000 0.235 350 R C 1.906 178.076 176.300 -0.216 0.000 1.127 350 R CA 1.276 57.093 56.100 -0.472 0.000 0.968 350 R CB 0.042 29.818 30.300 -0.873 0.000 0.861 350 R HN 0.550 nan 8.270 nan 0.000 0.440 351 E N 0.143 120.297 120.200 -0.077 0.000 2.077 351 E HA -0.198 4.153 4.350 0.000 0.000 0.193 351 E C 1.624 178.273 176.600 0.082 0.000 0.989 351 E CA 0.996 57.398 56.400 0.003 0.000 0.800 351 E CB -0.400 29.330 29.700 0.050 0.000 0.746 351 E HN 0.299 nan 8.360 nan 0.000 0.452 352 F N 1.423 121.379 119.950 0.008 0.000 2.095 352 F HA -0.181 4.347 4.527 0.000 0.000 0.298 352 F C 2.179 178.010 175.800 0.052 0.000 1.104 352 F CA 1.226 59.249 58.000 0.039 0.000 1.232 352 F CB -0.511 38.514 39.000 0.042 0.000 0.987 352 F HN -0.062 nan 8.300 nan 0.000 0.475 353 L N 0.268 121.454 121.223 -0.062 0.000 2.012 353 L HA -0.260 4.080 4.340 0.000 0.000 0.210 353 L C 2.514 179.354 176.870 -0.050 0.000 1.073 353 L CA 2.011 56.799 54.840 -0.085 0.000 0.748 353 L CB -0.742 41.361 42.059 0.075 0.000 0.891 353 L HN 0.100 nan 8.230 nan 0.000 0.431 354 K N -0.023 120.357 120.400 -0.033 0.000 2.442 354 K HA -0.124 4.197 4.320 0.000 0.000 0.198 354 K C 1.860 178.451 176.600 -0.015 0.000 1.042 354 K CA 1.171 57.454 56.287 -0.007 0.000 0.958 354 K CB 0.060 32.541 32.500 -0.032 0.000 0.766 354 K HN 0.339 nan 8.250 nan 0.000 0.474 355 S N -0.177 115.484 115.700 -0.065 0.000 2.575 355 S HA 0.148 4.619 4.470 0.000 0.000 0.215 355 S C 0.491 175.043 174.600 -0.081 0.000 0.966 355 S CA -0.584 57.583 58.200 -0.054 0.000 0.911 355 S CB -0.216 62.968 63.200 -0.027 0.000 0.780 355 S HN 0.122 nan 8.310 nan 0.000 0.514 356 L N 2.865 124.034 121.223 -0.089 0.000 2.439 356 L HA 0.372 4.713 4.340 0.000 0.000 0.269 356 L C 0.990 177.892 176.870 0.054 0.000 1.179 356 L CA -0.844 53.973 54.840 -0.039 0.000 0.828 356 L CB 0.497 42.575 42.059 0.030 0.000 1.106 356 L HN 0.349 nan 8.230 nan 0.000 0.467 357 R N 2.852 123.393 120.500 0.069 0.000 2.783 357 R HA 0.277 4.618 4.340 0.000 0.000 0.276 357 R C 0.567 176.930 176.300 0.104 0.000 1.223 357 R CA -0.468 55.678 56.100 0.076 0.000 1.173 357 R CB 0.053 30.390 30.300 0.062 0.000 1.157 357 R HN 0.387 nan 8.270 nan 0.000 0.600 358 K N -1.248 119.173 120.400 0.035 0.000 2.004 358 K HA -0.200 4.120 4.320 0.000 0.000 0.116 358 K C -1.409 175.105 176.600 -0.143 0.000 1.340 358 K CA 1.822 58.076 56.287 -0.055 0.000 0.509 358 K CB -2.133 30.328 32.500 -0.066 0.000 0.538 358 K HN 0.869 nan 8.250 nan 0.000 0.955 359 P HA 0.079 nan 4.420 nan 0.000 0.255 359 P C 1.261 178.358 177.300 -0.338 0.000 1.248 359 P CA 0.757 63.639 63.100 -0.363 0.000 0.807 359 P CB -0.014 31.404 31.700 -0.471 0.000 1.150 360 F N 0.990 120.893 119.950 -0.079 0.000 2.325 360 F HA 0.132 4.660 4.527 0.000 0.000 0.299 360 F C 2.565 178.501 175.800 0.226 0.000 1.090 360 F CA 1.267 59.247 58.000 -0.034 0.000 1.392 360 F CB -1.457 37.453 39.000 -0.149 0.000 1.053 360 F HN -0.012 nan 8.300 nan 0.000 0.521 361 G N -0.941 108.010 108.800 0.253 0.000 2.509 361 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 361 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 361 G C 0.829 175.841 174.900 0.187 0.000 1.124 361 G CA 1.062 46.274 45.100 0.186 0.000 0.776 361 G HN 0.406 nan 8.290 nan 0.000 0.547 362 D N -1.181 119.343 120.400 0.207 0.000 2.501 362 D HA 0.149 4.790 4.640 0.000 0.000 0.224 362 D C 1.602 178.042 176.300 0.234 0.000 1.202 362 D CA -0.645 53.453 54.000 0.164 0.000 0.829 362 D CB 0.037 40.890 40.800 0.088 0.000 1.023 362 D HN 0.219 nan 8.370 nan 0.000 0.499 363 F N -0.285 119.741 119.950 0.126 0.000 2.293 363 F HA 0.177 4.704 4.527 0.000 0.000 0.297 363 F C 1.479 177.368 175.800 0.148 0.000 1.089 363 F CA 0.645 58.748 58.000 0.172 0.000 1.377 363 F CB -0.328 38.859 39.000 0.312 0.000 1.051 363 F HN -0.036 nan 8.300 nan 0.000 0.511 364 M N 0.512 119.793 119.600 -0.531 0.000 2.466 364 M HA 0.052 4.532 4.480 0.000 0.000 0.265 364 M C 2.037 178.306 176.300 -0.052 0.000 1.122 364 M CA 0.844 55.845 55.300 -0.498 0.000 1.157 364 M CB -0.861 31.397 32.600 -0.570 0.000 1.352 364 M HN 0.252 nan 8.290 nan 0.000 0.464 365 E N 1.236 121.510 120.200 0.123 0.000 2.086 365 E HA -0.177 4.173 4.350 0.000 0.000 0.200 365 E C -0.997 175.698 176.600 0.157 0.000 1.012 365 E CA 2.060 58.598 56.400 0.229 0.000 0.812 365 E CB -1.242 28.526 29.700 0.113 0.000 0.743 365 E HN 0.216 nan 8.360 nan 0.000 0.453 366 P HA -0.169 nan 4.420 nan 0.000 0.218 366 P C 0.762 178.049 177.300 -0.022 0.000 1.148 366 P CA 1.777 64.885 63.100 0.013 0.000 0.822 366 P CB -0.001 31.682 31.700 -0.029 0.000 0.784 367 K N -1.339 118.975 120.400 -0.144 0.000 2.097 367 K HA -0.051 4.269 4.320 0.000 0.000 0.205 367 K C 1.978 178.534 176.600 -0.074 0.000 1.050 367 K CA 1.291 57.449 56.287 -0.215 0.000 0.938 367 K CB -1.357 30.886 32.500 -0.428 0.000 0.718 367 K HN 0.220 nan 8.250 nan 0.000 0.442 368 F N 2.386 122.332 119.950 -0.007 0.000 2.102 368 F HA -0.108 4.420 4.527 0.000 0.000 0.298 368 F C 2.358 178.180 175.800 0.037 0.000 1.105 368 F CA 1.319 59.325 58.000 0.011 0.000 1.239 368 F CB -0.446 38.544 39.000 -0.018 0.000 0.991 368 F HN 0.133 nan 8.300 nan 0.000 0.474 369 E N -0.617 119.723 120.200 0.234 0.000 2.085 369 E HA -0.258 4.092 4.350 0.000 0.000 0.194 369 E C 2.078 178.765 176.600 0.146 0.000 0.994 369 E CA 1.553 58.046 56.400 0.155 0.000 0.801 369 E CB -0.531 29.244 29.700 0.125 0.000 0.743 369 E HN 0.425 nan 8.360 nan 0.000 0.453 370 F N 1.750 121.718 119.950 0.030 0.000 2.075 370 F HA -0.146 4.381 4.527 0.000 0.000 0.297 370 F C 2.274 178.124 175.800 0.083 0.000 1.113 370 F CA 1.445 59.463 58.000 0.029 0.000 1.218 370 F CB -0.500 38.474 39.000 -0.044 0.000 0.984 370 F HN -0.058 nan 8.300 nan 0.000 0.472 371 A N 0.311 123.107 122.820 -0.041 0.000 1.892 371 A HA -0.179 4.142 4.320 0.000 0.000 0.218 371 A C 2.344 179.899 177.584 -0.049 0.000 1.188 371 A CA 2.313 54.304 52.037 -0.076 0.000 0.631 371 A CB -1.524 17.509 19.000 0.054 0.000 0.822 371 A HN 0.324 nan 8.150 nan 0.000 0.447 372 V N 0.122 120.046 119.914 0.017 0.000 2.252 372 V HA -0.337 3.784 4.120 0.000 0.000 0.249 372 V C 2.523 178.591 176.094 -0.043 0.000 1.056 372 V CA 2.593 64.904 62.300 0.018 0.000 1.022 372 V CB -0.709 31.142 31.823 0.048 0.000 0.641 372 V HN 0.593 nan 8.190 nan 0.000 0.445 373 K N -1.056 119.299 120.400 -0.076 0.000 2.057 373 K HA -0.141 4.179 4.320 0.000 0.000 0.206 373 K C 2.116 178.618 176.600 -0.163 0.000 1.050 373 K CA 1.644 57.872 56.287 -0.099 0.000 0.935 373 K CB -0.366 32.094 32.500 -0.066 0.000 0.715 373 K HN 0.388 nan 8.250 nan 0.000 0.439 374 F N 3.022 122.690 119.950 -0.471 0.000 2.095 374 F HA -0.208 4.319 4.527 0.000 0.000 0.298 374 F C 1.690 177.319 175.800 -0.285 0.000 1.104 374 F CA 1.507 59.208 58.000 -0.499 0.000 1.232 374 F CB -0.255 38.213 39.000 -0.887 0.000 0.987 374 F HN 0.023 nan 8.300 nan 0.000 0.475 375 N N 0.597 119.219 118.700 -0.130 0.000 2.443 375 N HA -0.123 4.617 4.740 0.000 0.000 0.184 375 N C 1.819 177.225 175.510 -0.173 0.000 1.037 375 N CA 1.045 54.020 53.050 -0.126 0.000 0.896 375 N CB -0.648 37.832 38.487 -0.011 0.000 0.959 375 N HN 0.416 nan 8.380 nan 0.000 0.442 376 A N 0.480 123.194 122.820 -0.177 0.000 2.067 376 A HA -0.010 4.311 4.320 0.000 0.000 0.219 376 A C 2.054 179.513 177.584 -0.207 0.000 1.158 376 A CA 0.609 52.555 52.037 -0.152 0.000 0.661 376 A CB -0.457 18.471 19.000 -0.121 0.000 0.801 376 A HN 0.248 nan 8.150 nan 0.000 0.452 377 L N -0.776 120.252 121.223 -0.325 0.000 2.465 377 L HA -0.045 4.295 4.340 0.000 0.000 0.224 377 L C 0.184 176.840 176.870 -0.357 0.000 1.145 377 L CA 0.505 55.117 54.840 -0.379 0.000 0.834 377 L CB -0.714 41.009 42.059 -0.560 0.000 0.944 377 L HN 0.478 nan 8.230 nan 0.000 0.451 378 E N 0.782 120.817 120.200 -0.274 0.000 2.269 378 E HA -0.219 4.132 4.350 0.000 0.000 0.223 378 E C -0.241 176.258 176.600 -0.168 0.000 1.244 378 E CA 0.068 56.365 56.400 -0.172 0.000 0.713 378 E CB -1.713 27.927 29.700 -0.100 0.000 1.178 378 E HN 0.476 nan 8.360 nan 0.000 0.370 379 L N 1.079 122.162 121.223 -0.234 0.000 2.436 379 L HA 0.229 4.569 4.340 0.000 0.000 0.265 379 L C 0.952 177.823 176.870 0.002 0.000 1.168 379 L CA -0.211 54.541 54.840 -0.147 0.000 0.815 379 L CB 0.335 42.261 42.059 -0.223 0.000 1.109 379 L HN 0.149 nan 8.230 nan 0.000 0.462 380 D N -1.345 119.097 120.400 0.070 0.000 2.506 380 D HA 0.151 4.791 4.640 0.000 0.000 0.254 380 D C 0.266 176.592 176.300 0.044 0.000 1.089 380 D CA -0.670 53.368 54.000 0.064 0.000 1.050 380 D CB 0.684 41.514 40.800 0.050 0.000 1.221 380 D HN 0.348 nan 8.370 nan 0.000 0.589 381 D N -0.381 120.060 120.400 0.069 0.000 2.133 381 D HA -0.205 4.436 4.640 0.000 0.000 0.195 381 D C 1.986 178.194 176.300 -0.154 0.000 0.997 381 D CA 2.278 56.263 54.000 -0.025 0.000 0.840 381 D CB -0.268 40.680 40.800 0.246 0.000 0.947 381 D HN 0.522 nan 8.370 nan 0.000 0.452 382 S N 1.014 116.720 115.700 0.009 0.000 2.382 382 S HA -0.172 4.299 4.470 0.000 0.000 0.228 382 S C 1.525 176.116 174.600 -0.015 0.000 1.027 382 S CA 1.118 59.305 58.200 -0.022 0.000 0.991 382 S CB -0.168 62.878 63.200 -0.257 0.000 0.823 382 S HN 0.114 nan 8.310 nan 0.000 0.469 383 D N 2.083 122.487 120.400 0.008 0.000 2.084 383 D HA 0.019 4.660 4.640 0.000 0.000 0.196 383 D C 2.115 178.467 176.300 0.087 0.000 0.985 383 D CA 1.076 55.115 54.000 0.066 0.000 0.826 383 D CB -0.504 40.346 40.800 0.083 0.000 0.978 383 D HN 0.368 nan 8.370 nan 0.000 0.456 384 L N 1.090 122.334 121.223 0.035 0.000 2.042 384 L HA -0.198 4.142 4.340 0.000 0.000 0.210 384 L C 2.653 179.548 176.870 0.042 0.000 1.076 384 L CA 1.138 56.044 54.840 0.110 0.000 0.749 384 L CB -0.501 41.601 42.059 0.073 0.000 0.893 384 L HN -0.022 nan 8.230 nan 0.000 0.432 385 A N 0.474 123.142 122.820 -0.253 0.000 1.917 385 A HA -0.219 4.101 4.320 0.000 0.000 0.219 385 A C 2.179 179.901 177.584 0.230 0.000 1.182 385 A CA 1.929 53.902 52.037 -0.107 0.000 0.633 385 A CB -0.692 18.220 19.000 -0.148 0.000 0.819 385 A HN 0.425 nan 8.150 nan 0.000 0.448 386 I N -2.317 118.378 120.570 0.208 0.000 2.286 386 I HA -0.132 4.039 4.170 0.000 0.000 0.245 386 I C 2.335 178.632 176.117 0.301 0.000 1.104 386 I CA 1.125 62.577 61.300 0.253 0.000 1.397 386 I CB -0.425 37.703 38.000 0.213 0.000 1.072 386 I HN 0.375 nan 8.210 nan 0.000 0.417 387 F N 2.233 122.278 119.950 0.157 0.000 2.126 387 F HA -0.233 4.294 4.527 0.000 0.000 0.299 387 F C 2.342 178.243 175.800 0.169 0.000 1.096 387 F CA 1.513 59.614 58.000 0.168 0.000 1.255 387 F CB -0.242 38.867 39.000 0.182 0.000 0.997 387 F HN -0.104 nan 8.300 nan 0.000 0.479 388 I N 0.715 121.331 120.570 0.076 0.000 2.208 388 I HA -0.271 3.899 4.170 0.000 0.000 0.245 388 I C 2.715 178.875 176.117 0.072 0.000 1.097 388 I CA 1.490 62.783 61.300 -0.010 0.000 1.363 388 I CB -2.128 35.949 38.000 0.129 0.000 1.051 388 I HN 0.243 nan 8.210 nan 0.000 0.413 389 A N 0.369 123.316 122.820 0.212 0.000 1.930 389 A HA -0.110 4.210 4.320 0.000 0.000 0.217 389 A C 2.545 180.172 177.584 0.071 0.000 1.175 389 A CA 1.406 53.536 52.037 0.156 0.000 0.627 389 A CB -0.842 18.264 19.000 0.177 0.000 0.815 389 A HN 0.239 nan 8.150 nan 0.000 0.443 390 V N 0.340 120.292 119.914 0.063 0.000 2.295 390 V HA -0.288 3.833 4.120 0.000 0.000 0.246 390 V C 2.417 178.496 176.094 -0.026 0.000 1.049 390 V CA 2.079 64.410 62.300 0.052 0.000 1.024 390 V CB -0.667 31.225 31.823 0.114 0.000 0.648 390 V HN 0.585 nan 8.190 nan 0.000 0.447 391 I N -0.406 120.068 120.570 -0.160 0.000 2.208 391 I HA -0.286 3.885 4.170 0.000 0.000 0.245 391 I C 2.288 178.380 176.117 -0.041 0.000 1.097 391 I CA 1.871 63.074 61.300 -0.161 0.000 1.363 391 I CB -0.328 37.498 38.000 -0.289 0.000 1.051 391 I HN 0.257 nan 8.210 nan 0.000 0.413 392 I N 0.277 120.839 120.570 -0.014 0.000 2.226 392 I HA -0.249 3.921 4.170 0.000 0.000 0.245 392 I C 1.210 177.386 176.117 0.099 0.000 1.100 392 I CA 0.939 62.260 61.300 0.034 0.000 1.374 392 I CB -0.177 37.807 38.000 -0.026 0.000 1.057 392 I HN 0.158 nan 8.210 nan 0.000 0.413 393 L N 1.832 123.112 121.223 0.095 0.000 2.821 393 L HA 0.135 4.475 4.340 0.000 0.000 0.239 393 L C 0.154 177.072 176.870 0.080 0.000 1.391 393 L CA 0.554 55.465 54.840 0.119 0.000 1.231 393 L CB -1.296 40.835 42.059 0.120 0.000 1.598 393 L HN 0.073 nan 8.230 nan 0.000 0.428 394 S N 0.206 115.946 115.700 0.067 0.000 2.411 394 S HA 0.310 4.781 4.470 0.000 0.000 0.294 394 S C 1.401 176.021 174.600 0.033 0.000 1.115 394 S CA -0.386 57.839 58.200 0.042 0.000 1.071 394 S CB 1.528 64.745 63.200 0.028 0.000 0.967 394 S HN 0.606 nan 8.310 nan 0.000 0.488 395 G N 1.812 110.627 108.800 0.025 0.000 2.848 395 G HA2 -0.088 3.872 3.960 0.000 0.000 0.208 395 G HA3 -0.088 3.872 3.960 0.000 0.000 0.208 395 G C 0.760 175.654 174.900 -0.011 0.000 1.152 395 G CA 0.056 45.163 45.100 0.012 0.000 0.789 395 G HN 0.774 nan 8.290 nan 0.000 0.531 396 D N -0.209 120.179 120.400 -0.021 0.000 2.340 396 D HA 0.037 4.677 4.640 0.000 0.000 0.217 396 D C 0.549 176.790 176.300 -0.098 0.000 1.081 396 D CA -0.451 53.522 54.000 -0.046 0.000 0.842 396 D CB 0.146 40.927 40.800 -0.033 0.000 0.934 396 D HN -0.077 nan 8.370 nan 0.000 0.511 397 R N 2.339 122.773 120.500 -0.110 0.000 2.537 397 R HA 0.245 4.585 4.340 0.000 0.000 0.280 397 R C -2.066 174.058 176.300 -0.292 0.000 1.058 397 R CA -1.618 54.333 56.100 -0.249 0.000 1.057 397 R CB -0.513 29.701 30.300 -0.144 0.000 0.973 397 R HN 0.217 nan 8.270 nan 0.000 0.438 398 P HA 0.032 nan 4.420 nan 0.000 0.271 398 P C 0.514 177.708 177.300 -0.175 0.000 1.218 398 P CA 0.249 63.168 63.100 -0.301 0.000 0.780 398 P CB 0.641 32.141 31.700 -0.332 0.000 0.901 399 G N 1.393 110.148 108.800 -0.074 0.000 2.179 399 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 399 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 399 G C 0.124 175.021 174.900 -0.005 0.000 0.977 399 G CA -0.138 44.954 45.100 -0.014 0.000 0.641 399 G HN 0.477 nan 8.290 nan 0.000 0.533 400 L N 0.252 121.461 121.223 -0.022 0.000 2.485 400 L HA 0.287 4.627 4.340 0.000 0.000 0.275 400 L C 2.012 178.874 176.870 -0.013 0.000 1.207 400 L CA -0.230 54.603 54.840 -0.012 0.000 0.855 400 L CB 0.624 42.672 42.059 -0.018 0.000 1.114 400 L HN 0.114 nan 8.230 nan 0.000 0.485 401 L N 1.647 122.862 121.223 -0.013 0.000 2.357 401 L HA 0.134 4.474 4.340 0.000 0.000 0.211 401 L C 0.617 177.478 176.870 -0.017 0.000 1.075 401 L CA 0.421 55.252 54.840 -0.015 0.000 0.830 401 L CB -0.015 42.034 42.059 -0.015 0.000 0.996 401 L HN 0.612 nan 8.230 nan 0.000 0.467 402 N N -0.459 118.229 118.700 -0.020 0.000 2.727 402 N HA 0.152 4.892 4.740 0.000 0.000 0.252 402 N C 0.455 175.956 175.510 -0.015 0.000 1.283 402 N CA -0.068 52.971 53.050 -0.019 0.000 0.782 402 N CB 1.150 39.623 38.487 -0.024 0.000 1.199 402 N HN -0.231 nan 8.380 nan 0.000 0.520 403 V N 2.139 122.047 119.914 -0.011 0.000 2.469 403 V HA -0.218 3.902 4.120 0.000 0.000 0.251 403 V C 2.466 178.561 176.094 0.001 0.000 1.064 403 V CA 1.583 63.880 62.300 -0.005 0.000 1.066 403 V CB -0.376 31.444 31.823 -0.005 0.000 0.667 403 V HN 0.591 nan 8.190 nan 0.000 0.461 404 K N 0.419 120.819 120.400 -0.001 0.000 1.987 404 K HA -0.228 4.092 4.320 0.000 0.000 0.216 404 K C -0.064 176.540 176.600 0.006 0.000 1.051 404 K CA 2.379 58.668 56.287 0.003 0.000 0.942 404 K CB -1.235 31.266 32.500 0.001 0.000 0.722 404 K HN 0.399 nan 8.250 nan 0.000 0.444 405 P HA -0.158 nan 4.420 nan 0.000 0.216 405 P C 1.234 178.542 177.300 0.013 0.000 1.150 405 P CA 1.401 64.501 63.100 0.001 0.000 0.843 405 P CB -0.023 31.668 31.700 -0.015 0.000 0.787 406 I N -0.353 120.225 120.570 0.013 0.000 2.179 406 I HA -0.235 3.936 4.170 0.000 0.000 0.242 406 I C 2.242 178.386 176.117 0.045 0.000 1.088 406 I CA 1.614 62.934 61.300 0.034 0.000 1.357 406 I CB -0.696 37.322 38.000 0.029 0.000 1.051 406 I HN 0.001 nan 8.210 nan 0.000 0.409 407 E N 0.633 120.853 120.200 0.034 0.000 2.150 407 E HA -0.204 4.146 4.350 0.000 0.000 0.193 407 E C 1.632 178.258 176.600 0.044 0.000 0.985 407 E CA 1.065 57.489 56.400 0.040 0.000 0.814 407 E CB -0.098 29.621 29.700 0.031 0.000 0.752 407 E HN 0.456 nan 8.360 nan 0.000 0.466 408 D N 0.818 121.239 120.400 0.035 0.000 2.144 408 D HA -0.120 4.520 4.640 0.000 0.000 0.199 408 D C 1.958 178.285 176.300 0.044 0.000 0.984 408 D CA 0.877 54.898 54.000 0.035 0.000 0.834 408 D CB -0.083 40.732 40.800 0.024 0.000 0.955 408 D HN 0.207 nan 8.370 nan 0.000 0.465 409 I N 0.466 121.066 120.570 0.050 0.000 2.233 409 I HA -0.220 3.951 4.170 0.000 0.000 0.243 409 I C 2.586 178.748 176.117 0.076 0.000 1.093 409 I CA 0.772 62.110 61.300 0.063 0.000 1.380 409 I CB -0.255 37.791 38.000 0.076 0.000 1.067 409 I HN -0.029 nan 8.210 nan 0.000 0.413 410 Q N 0.952 120.800 119.800 0.080 0.000 2.135 410 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 410 Q C 1.648 177.707 176.000 0.099 0.000 0.981 410 Q CA 1.890 57.748 55.803 0.092 0.000 0.856 410 Q CB 0.044 28.833 28.738 0.084 0.000 0.902 410 Q HN 0.450 nan 8.270 nan 0.000 0.425 411 D N 0.096 120.546 120.400 0.083 0.000 2.123 411 D HA -0.159 4.482 4.640 0.000 0.000 0.196 411 D C 1.564 177.913 176.300 0.083 0.000 0.992 411 D CA 1.224 55.275 54.000 0.085 0.000 0.833 411 D CB -0.423 40.416 40.800 0.065 0.000 0.954 411 D HN 0.278 nan 8.370 nan 0.000 0.455 412 N N 0.106 118.848 118.700 0.069 0.000 2.188 412 N HA -0.053 4.687 4.740 0.000 0.000 0.184 412 N C 1.855 177.411 175.510 0.077 0.000 1.018 412 N CA 0.531 53.617 53.050 0.060 0.000 0.858 412 N CB -0.171 38.345 38.487 0.048 0.000 0.989 412 N HN 0.118 nan 8.380 nan 0.000 0.426 413 L N -0.116 121.166 121.223 0.098 0.000 2.056 413 L HA -0.107 4.233 4.340 0.000 0.000 0.207 413 L C 2.169 179.132 176.870 0.155 0.000 1.078 413 L CA 0.750 55.664 54.840 0.123 0.000 0.749 413 L CB -0.425 41.712 42.059 0.131 0.000 0.901 413 L HN 0.213 nan 8.230 nan 0.000 0.433 414 L N -0.772 120.558 121.223 0.177 0.000 2.046 414 L HA -0.243 4.097 4.340 0.000 0.000 0.208 414 L C 2.750 179.702 176.870 0.137 0.000 1.077 414 L CA 1.319 56.321 54.840 0.268 0.000 0.747 414 L CB -0.492 41.751 42.059 0.307 0.000 0.896 414 L HN 0.331 nan 8.230 nan 0.000 0.432 415 Q N -0.409 119.431 119.800 0.066 0.000 2.084 415 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 415 Q C 2.431 178.405 176.000 -0.043 0.000 0.978 415 Q CA 1.637 57.426 55.803 -0.023 0.000 0.844 415 Q CB -0.297 28.442 28.738 0.003 0.000 0.898 415 Q HN 0.583 nan 8.270 nan 0.000 0.426 416 A N 0.833 123.665 122.820 0.021 0.000 1.930 416 A HA -0.153 4.168 4.320 0.000 0.000 0.217 416 A C 2.036 179.638 177.584 0.031 0.000 1.175 416 A CA 1.014 53.069 52.037 0.030 0.000 0.627 416 A CB -0.504 18.538 19.000 0.070 0.000 0.815 416 A HN 0.334 nan 8.150 nan 0.000 0.443 417 L N 0.145 121.416 121.223 0.080 0.000 2.056 417 L HA -0.116 4.224 4.340 0.000 0.000 0.207 417 L C 2.187 179.052 176.870 -0.009 0.000 1.078 417 L CA 2.623 57.544 54.840 0.135 0.000 0.749 417 L CB -0.682 41.574 42.059 0.328 0.000 0.901 417 L HN 0.597 nan 8.230 nan 0.000 0.433 418 E N -0.814 119.196 120.200 -0.316 0.000 2.051 418 E HA -0.272 4.078 4.350 0.000 0.000 0.192 418 E C 2.197 178.627 176.600 -0.283 0.000 0.991 418 E CA 1.584 57.572 56.400 -0.687 0.000 0.799 418 E CB -0.264 28.809 29.700 -1.046 0.000 0.748 418 E HN 0.430 nan 8.360 nan 0.000 0.449 419 L N 1.262 122.378 121.223 -0.178 0.000 2.046 419 L HA -0.210 4.130 4.340 0.000 0.000 0.208 419 L C 2.458 179.295 176.870 -0.054 0.000 1.077 419 L CA 2.016 56.797 54.840 -0.097 0.000 0.747 419 L CB -0.737 41.282 42.059 -0.066 0.000 0.896 419 L HN 0.173 nan 8.230 nan 0.000 0.432 420 Q N -0.204 119.580 119.800 -0.027 0.000 2.030 420 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 420 Q C 2.089 178.104 176.000 0.026 0.000 0.986 420 Q CA 2.381 58.184 55.803 0.002 0.000 0.843 420 Q CB -0.637 28.123 28.738 0.037 0.000 0.904 420 Q HN 0.621 nan 8.270 nan 0.000 0.420 421 L N -0.229 121.031 121.223 0.062 0.000 2.141 421 L HA -0.136 4.205 4.340 0.000 0.000 0.209 421 L C 2.364 179.295 176.870 0.103 0.000 1.094 421 L CA 1.333 56.262 54.840 0.148 0.000 0.763 421 L CB -0.345 41.792 42.059 0.129 0.000 0.908 421 L HN 0.194 nan 8.230 nan 0.000 0.437 422 K N 0.035 120.445 120.400 0.017 0.000 2.116 422 K HA -0.036 4.284 4.320 0.000 0.000 0.203 422 K C 2.077 178.668 176.600 -0.014 0.000 1.052 422 K CA 0.898 57.185 56.287 0.000 0.000 0.952 422 K CB 0.024 32.503 32.500 -0.035 0.000 0.729 422 K HN 0.234 nan 8.250 nan 0.000 0.446 423 L N 0.600 121.802 121.223 -0.034 0.000 2.095 423 L HA -0.092 4.249 4.340 0.000 0.000 0.204 423 L C 2.201 179.012 176.870 -0.100 0.000 1.080 423 L CA 1.020 55.826 54.840 -0.057 0.000 0.759 423 L CB -0.354 41.671 42.059 -0.057 0.000 0.914 423 L HN 0.282 nan 8.230 nan 0.000 0.439 424 N N -1.185 117.432 118.700 -0.139 0.000 2.409 424 N HA -0.091 4.649 4.740 0.000 0.000 0.179 424 N C 0.157 175.305 175.510 -0.603 0.000 1.032 424 N CA 0.447 53.286 53.050 -0.350 0.000 0.898 424 N CB 0.383 38.644 38.487 -0.378 0.000 0.971 424 N HN 0.375 nan 8.380 nan 0.000 0.441 425 H N -1.072 117.973 119.070 -0.040 0.000 2.597 425 H HA 0.193 4.749 4.556 0.000 0.000 0.225 425 H C -2.091 173.218 175.328 -0.032 0.000 1.422 425 H CA -1.178 54.847 56.048 -0.039 0.000 1.335 425 H CB 1.506 31.242 29.762 -0.044 0.000 1.783 425 H HN 0.214 nan 8.280 nan 0.000 0.513 426 P HA -0.223 nan 4.420 nan 0.000 0.217 426 P C 1.847 179.161 177.300 0.024 0.000 1.148 426 P CA 1.380 64.489 63.100 0.016 0.000 0.828 426 P CB 0.414 32.109 31.700 -0.009 0.000 0.783 427 E N -0.415 119.802 120.200 0.030 0.000 2.216 427 E HA -0.038 4.312 4.350 0.000 0.000 0.192 427 E C 0.146 176.758 176.600 0.019 0.000 0.988 427 E CA 0.776 57.188 56.400 0.020 0.000 0.834 427 E CB -0.850 28.860 29.700 0.017 0.000 0.772 427 E HN 0.097 nan 8.360 nan 0.000 0.479 428 S N 1.894 117.614 115.700 0.034 0.000 2.701 428 S HA 0.155 4.625 4.470 0.000 0.000 0.317 428 S C -0.098 174.504 174.600 0.004 0.000 1.149 428 S CA -0.278 57.923 58.200 0.002 0.000 1.052 428 S CB 0.522 63.701 63.200 -0.034 0.000 1.257 428 S HN 0.223 nan 8.310 nan 0.000 0.532 429 S N 2.933 118.634 115.700 0.002 0.000 2.549 429 S HA 0.041 4.512 4.470 0.000 0.000 0.286 429 S C 0.737 175.344 174.600 0.011 0.000 1.314 429 S CA -0.071 58.135 58.200 0.010 0.000 1.062 429 S CB 0.058 63.262 63.200 0.006 0.000 0.865 429 S HN 0.669 nan 8.310 nan 0.000 0.498 430 Q N 1.271 121.091 119.800 0.034 0.000 2.480 430 Q HA -0.212 4.129 4.340 0.000 0.000 0.265 430 Q C 0.598 176.620 176.000 0.037 0.000 1.072 430 Q CA 0.691 56.526 55.803 0.052 0.000 1.018 430 Q CB -2.127 26.629 28.738 0.030 0.000 1.433 430 Q HN 0.770 nan 8.270 nan 0.000 0.513 431 L N -0.630 120.608 121.223 0.025 0.000 2.079 431 L HA -0.111 4.229 4.340 0.000 0.000 0.210 431 L C 1.846 178.728 176.870 0.020 0.000 1.081 431 L CA 2.213 57.033 54.840 -0.033 0.000 0.752 431 L CB -0.529 41.479 42.059 -0.085 0.000 0.896 431 L HN 0.359 nan 8.230 nan 0.000 0.433 432 F N 0.500 120.415 119.950 -0.058 0.000 2.069 432 F HA -0.251 4.276 4.527 0.001 0.000 0.298 432 F C 2.341 178.130 175.800 -0.018 0.000 1.113 432 F CA 1.749 59.732 58.000 -0.029 0.000 1.214 432 F CB -0.982 38.020 39.000 0.004 0.000 0.978 432 F HN 0.152 nan 8.300 nan 0.000 0.474 433 A N 0.194 122.981 122.820 -0.054 0.000 1.908 433 A HA -0.231 4.089 4.320 0.000 0.000 0.218 433 A C 2.289 179.793 177.584 -0.135 0.000 1.181 433 A CA 2.030 53.976 52.037 -0.152 0.000 0.627 433 A CB -0.766 18.219 19.000 -0.025 0.000 0.818 433 A HN 0.496 nan 8.150 nan 0.000 0.445 434 K N -1.020 119.324 120.400 -0.094 0.000 2.097 434 K HA -0.101 4.219 4.320 0.000 0.000 0.206 434 K C 1.916 178.442 176.600 -0.123 0.000 1.049 434 K CA 1.307 57.537 56.287 -0.096 0.000 0.933 434 K CB -0.334 32.104 32.500 -0.103 0.000 0.717 434 K HN 0.394 nan 8.250 nan 0.000 0.442 435 L N 1.489 122.604 121.223 -0.181 0.000 2.056 435 L HA -0.119 4.221 4.340 0.000 0.000 0.207 435 L C 1.817 178.612 176.870 -0.126 0.000 1.078 435 L CA 1.521 56.211 54.840 -0.250 0.000 0.749 435 L CB -0.397 41.447 42.059 -0.358 0.000 0.901 435 L HN 0.129 nan 8.230 nan 0.000 0.433 436 L N -0.982 120.158 121.223 -0.137 0.000 2.083 436 L HA -0.238 4.102 4.340 0.000 0.000 0.209 436 L C 2.602 179.491 176.870 0.032 0.000 1.083 436 L CA 1.278 56.093 54.840 -0.041 0.000 0.752 436 L CB -0.624 41.296 42.059 -0.230 0.000 0.899 436 L HN 0.417 nan 8.230 nan 0.000 0.433 437 Q N -0.197 119.600 119.800 -0.006 0.000 2.226 437 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 437 Q C 1.949 178.009 176.000 0.101 0.000 0.975 437 Q CA 0.867 56.689 55.803 0.032 0.000 0.866 437 Q CB 0.047 28.789 28.738 0.007 0.000 0.915 437 Q HN 0.305 nan 8.270 nan 0.000 0.440 438 K N 0.197 120.686 120.400 0.149 0.000 2.442 438 K HA -0.083 4.238 4.320 0.000 0.000 0.198 438 K C 1.667 178.464 176.600 0.329 0.000 1.042 438 K CA 0.602 57.062 56.287 0.287 0.000 0.958 438 K CB -0.067 32.678 32.500 0.409 0.000 0.766 438 K HN 0.194 nan 8.250 nan 0.000 0.474 439 M N 0.557 120.318 119.600 0.269 0.000 2.213 439 M HA -0.130 4.350 4.480 0.000 0.000 0.263 439 M C 1.759 178.136 176.300 0.129 0.000 1.062 439 M CA 1.625 57.054 55.300 0.215 0.000 1.105 439 M CB -0.496 32.203 32.600 0.165 0.000 1.385 439 M HN 0.034 nan 8.290 nan 0.000 0.417 440 T N 0.136 114.760 114.554 0.117 0.000 2.708 440 T HA -0.152 4.198 4.350 0.000 0.000 0.266 440 T C 1.216 175.965 174.700 0.081 0.000 1.037 440 T CA 1.869 64.018 62.100 0.082 0.000 1.146 440 T CB -0.581 68.331 68.868 0.074 0.000 0.865 440 T HN 0.427 nan 8.240 nan 0.000 0.435 441 D N 1.035 121.518 120.400 0.137 0.000 2.117 441 D HA -0.016 4.625 4.640 0.000 0.000 0.197 441 D C 2.066 178.343 176.300 -0.038 0.000 0.987 441 D CA 0.645 54.735 54.000 0.150 0.000 0.829 441 D CB -0.398 40.640 40.800 0.397 0.000 0.961 441 D HN 0.236 nan 8.370 nan 0.000 0.460 442 L N 0.364 121.534 121.223 -0.088 0.000 1.994 442 L HA -0.150 4.190 4.340 0.000 0.000 0.208 442 L C 2.508 179.303 176.870 -0.125 0.000 1.071 442 L CA 1.337 56.006 54.840 -0.284 0.000 0.745 442 L CB -0.250 41.719 42.059 -0.150 0.000 0.892 442 L HN 0.016 nan 8.230 nan 0.000 0.431 443 R N -0.658 119.825 120.500 -0.029 0.000 2.120 443 R HA -0.221 4.119 4.340 0.000 0.000 0.234 443 R C 2.201 178.503 176.300 0.003 0.000 1.123 443 R CA 1.265 57.368 56.100 0.006 0.000 0.975 443 R CB -0.284 30.030 30.300 0.022 0.000 0.866 443 R HN 0.320 nan 8.270 nan 0.000 0.446 444 Q N 1.294 121.088 119.800 -0.010 0.000 2.046 444 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 444 Q C 1.875 177.861 176.000 -0.024 0.000 0.975 444 Q CA 1.350 57.151 55.803 -0.003 0.000 0.836 444 Q CB -0.229 28.515 28.738 0.009 0.000 0.896 444 Q HN 0.365 nan 8.270 nan 0.000 0.428 445 I N -0.633 119.883 120.570 -0.091 0.000 2.361 445 I HA -0.226 3.944 4.170 0.000 0.000 0.251 445 I C 1.522 177.594 176.117 -0.075 0.000 1.133 445 I CA 0.743 61.947 61.300 -0.160 0.000 1.413 445 I CB 0.080 37.848 38.000 -0.385 0.000 1.073 445 I HN 0.101 nan 8.210 nan 0.000 0.424 446 V N 0.896 120.825 119.914 0.025 0.000 2.270 446 V HA -0.283 3.837 4.120 0.000 0.000 0.245 446 V C 2.706 178.892 176.094 0.153 0.000 1.043 446 V CA 2.390 64.800 62.300 0.184 0.000 1.014 446 V CB -1.245 30.679 31.823 0.168 0.000 0.645 446 V HN 0.652 nan 8.190 nan 0.000 0.447 447 T N -1.168 113.433 114.554 0.079 0.000 2.720 447 T HA -0.308 4.042 4.350 0.000 0.000 0.268 447 T C 1.784 176.523 174.700 0.065 0.000 1.037 447 T CA 2.018 64.153 62.100 0.060 0.000 1.144 447 T CB -0.489 68.401 68.868 0.037 0.000 0.864 447 T HN 0.605 nan 8.240 nan 0.000 0.444 448 E N 0.018 120.254 120.200 0.060 0.000 2.118 448 E HA -0.290 4.060 4.350 0.000 0.000 0.195 448 E C 2.165 178.821 176.600 0.093 0.000 0.992 448 E CA 1.395 57.827 56.400 0.053 0.000 0.804 448 E CB -0.273 29.445 29.700 0.030 0.000 0.741 448 E HN 0.833 nan 8.360 nan 0.000 0.458 449 H N -0.301 118.795 119.070 0.043 0.000 2.326 449 H HA -0.059 4.498 4.556 0.000 0.000 0.301 449 H C 1.924 177.329 175.328 0.129 0.000 1.081 449 H CA 1.865 57.980 56.048 0.111 0.000 1.334 449 H CB -0.173 29.704 29.762 0.193 0.000 1.385 449 H HN 0.029 nan 8.280 nan 0.000 0.504 450 V N 0.884 120.841 119.914 0.071 0.000 2.392 450 V HA -0.280 3.840 4.120 0.000 0.000 0.249 450 V C 2.316 178.386 176.094 -0.039 0.000 1.059 450 V CA 2.136 64.428 62.300 -0.013 0.000 1.051 450 V CB -0.548 31.282 31.823 0.012 0.000 0.658 450 V HN 0.544 nan 8.190 nan 0.000 0.455 451 Q N -0.686 119.104 119.800 -0.017 0.000 2.084 451 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 451 Q C 2.374 178.343 176.000 -0.052 0.000 0.978 451 Q CA 1.556 57.344 55.803 -0.026 0.000 0.844 451 Q CB -0.182 28.550 28.738 -0.010 0.000 0.898 451 Q HN 0.549 nan 8.270 nan 0.000 0.426 452 L N 0.586 121.773 121.223 -0.059 0.000 2.093 452 L HA -0.153 4.187 4.340 0.000 0.000 0.208 452 L C 2.285 179.082 176.870 -0.122 0.000 1.085 452 L CA 0.676 55.465 54.840 -0.085 0.000 0.755 452 L CB -0.135 41.907 42.059 -0.028 0.000 0.904 452 L HN 0.311 nan 8.230 nan 0.000 0.435 453 L N -0.689 120.461 121.223 -0.123 0.000 2.127 453 L HA -0.269 4.071 4.340 0.000 0.000 0.211 453 L C 2.723 179.562 176.870 -0.052 0.000 1.089 453 L CA 1.142 55.945 54.840 -0.061 0.000 0.757 453 L CB -0.169 41.840 42.059 -0.084 0.000 0.899 453 L HN 0.407 nan 8.230 nan 0.000 0.434 454 Q N -0.791 118.973 119.800 -0.061 0.000 2.020 454 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 454 Q C 2.273 178.228 176.000 -0.074 0.000 0.974 454 Q CA 1.588 57.361 55.803 -0.050 0.000 0.829 454 Q CB -0.485 28.229 28.738 -0.039 0.000 0.894 454 Q HN 0.393 nan 8.270 nan 0.000 0.433 455 V N 1.392 121.247 119.914 -0.098 0.000 2.568 455 V HA -0.241 3.879 4.120 0.000 0.000 0.253 455 V C 2.282 178.273 176.094 -0.171 0.000 1.072 455 V CA 1.128 63.354 62.300 -0.124 0.000 1.084 455 V CB -0.568 31.171 31.823 -0.139 0.000 0.676 455 V HN 0.222 nan 8.190 nan 0.000 0.469 456 I N 0.242 120.687 120.570 -0.208 0.000 2.335 456 I HA -0.172 3.998 4.170 0.000 0.000 0.251 456 I C 1.640 177.669 176.117 -0.147 0.000 1.129 456 I CA 1.462 62.600 61.300 -0.270 0.000 1.402 456 I CB -0.273 37.537 38.000 -0.316 0.000 1.069 456 I HN 0.160 nan 8.210 nan 0.000 0.424 457 K N 0.578 120.925 120.400 -0.088 0.000 3.225 457 K HA 0.015 4.335 4.320 0.000 0.000 0.282 457 K C 0.904 177.472 176.600 -0.053 0.000 1.060 457 K CA 0.294 56.553 56.287 -0.048 0.000 1.186 457 K CB -0.430 32.054 32.500 -0.027 0.000 1.214 457 K HN 0.170 nan 8.250 nan 0.000 0.428 458 K N -0.925 119.429 120.400 -0.076 0.000 2.586 458 K HA 0.113 4.434 4.320 0.000 0.000 0.198 458 K C 0.041 176.599 176.600 -0.070 0.000 1.170 458 K CA 0.198 56.443 56.287 -0.069 0.000 1.069 458 K CB 0.822 33.271 32.500 -0.084 0.000 0.944 458 K HN 0.035 nan 8.250 nan 0.000 0.572 459 T N -0.230 114.286 114.554 -0.064 0.000 3.057 459 T HA 0.067 4.417 4.350 0.000 0.000 0.254 459 T C -0.774 173.925 174.700 -0.002 0.000 0.965 459 T CA -0.135 61.943 62.100 -0.038 0.000 0.978 459 T CB 0.525 69.367 68.868 -0.045 0.000 1.169 459 T HN 0.150 nan 8.240 nan 0.000 0.489 460 E N 2.562 122.764 120.200 0.003 0.000 2.276 460 E HA -0.107 4.243 4.350 0.000 0.000 0.222 460 E C -0.014 176.620 176.600 0.057 0.000 1.229 460 E CA 0.668 57.086 56.400 0.029 0.000 0.684 460 E CB -2.252 27.463 29.700 0.024 0.000 1.198 460 E HN 0.752 nan 8.360 nan 0.000 0.400 467 P HA -0.156 nan 4.420 nan 0.000 0.216 467 P C 1.409 178.713 177.300 0.007 0.000 1.157 467 P CA 1.383 64.471 63.100 -0.020 0.000 0.880 467 P CB 0.044 31.749 31.700 0.009 0.000 0.791 468 L N -1.959 119.293 121.223 0.048 0.000 2.141 468 L HA -0.122 4.218 4.340 0.000 0.000 0.209 468 L C 2.296 179.211 176.870 0.075 0.000 1.094 468 L CA 1.474 56.341 54.840 0.046 0.000 0.763 468 L CB -1.659 40.431 42.059 0.052 0.000 0.908 468 L HN -0.032 nan 8.230 nan 0.000 0.437 469 L N -0.763 120.548 121.223 0.148 0.000 2.027 469 L HA -0.198 4.143 4.340 0.000 0.000 0.206 469 L C 2.511 179.537 176.870 0.260 0.000 1.074 469 L CA 1.675 56.676 54.840 0.269 0.000 0.745 469 L CB -0.599 41.673 42.059 0.356 0.000 0.898 469 L HN 0.336 nan 8.230 nan 0.000 0.433 470 Q N -1.032 118.837 119.800 0.114 0.000 2.170 470 Q HA -0.257 4.083 4.340 0.000 0.000 0.203 470 Q C 2.055 178.079 176.000 0.039 0.000 0.976 470 Q CA 1.561 57.390 55.803 0.043 0.000 0.858 470 Q CB -0.078 28.570 28.738 -0.151 0.000 0.907 470 Q HN 0.460 nan 8.270 nan 0.000 0.433 471 E N 1.004 121.209 120.200 0.008 0.000 2.047 471 E HA -0.126 4.224 4.350 0.000 0.000 0.191 471 E C 1.679 178.234 176.600 -0.075 0.000 0.987 471 E CA 1.015 57.399 56.400 -0.026 0.000 0.799 471 E CB -0.098 29.586 29.700 -0.027 0.000 0.752 471 E HN 0.322 nan 8.360 nan 0.000 0.449 472 I N -0.398 120.096 120.570 -0.126 0.000 2.226 472 I HA -0.218 3.952 4.170 0.000 0.000 0.245 472 I C 0.563 176.329 176.117 -0.586 0.000 1.100 472 I CA 0.866 61.935 61.300 -0.386 0.000 1.374 472 I CB -0.202 37.465 38.000 -0.555 0.000 1.057 472 I HN 0.053 nan 8.210 nan 0.000 0.413 473 Y N 0.000 120.313 120.300 0.021 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 473 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758