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 1nyx_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITXXXXXXXX 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 PLLQEIYKDL 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 -0.002 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 2.235 117.932 115.700 -0.006 0.000 2.412 208 S HA -0.367 4.103 4.470 0.000 0.000 0.246 208 S C 1.919 176.518 174.600 -0.000 0.000 1.073 208 S CA 2.139 60.335 58.200 -0.007 0.000 1.186 208 S CB -0.476 62.719 63.200 -0.009 0.000 1.084 208 S HN 0.617 nan 8.310 nan 0.000 0.434 209 A N 2.333 125.155 122.820 0.002 0.000 1.892 209 A HA -0.204 4.116 4.320 0.000 0.000 0.218 209 A C 1.948 179.541 177.584 0.014 0.000 1.188 209 A CA 2.236 54.278 52.037 0.008 0.000 0.631 209 A CB -1.511 17.493 19.000 0.007 0.000 0.822 209 A HN 0.617 nan 8.150 nan 0.000 0.447 210 D N -0.094 120.313 120.400 0.012 0.000 2.106 210 D HA -0.167 4.473 4.640 0.000 0.000 0.191 210 D C 1.856 178.170 176.300 0.024 0.000 0.997 210 D CA 1.410 55.419 54.000 0.015 0.000 0.834 210 D CB -0.379 40.427 40.800 0.010 0.000 0.956 210 D HN 0.432 nan 8.370 nan 0.000 0.448 211 L N 0.123 121.358 121.223 0.020 0.000 2.131 211 L HA -0.138 4.202 4.340 0.000 0.000 0.210 211 L C 2.474 179.367 176.870 0.038 0.000 1.092 211 L CA 0.835 55.692 54.840 0.029 0.000 0.759 211 L CB -0.210 41.858 42.059 0.014 0.000 0.903 211 L HN 0.015 nan 8.230 nan 0.000 0.435 212 R N -0.029 120.488 120.500 0.028 0.000 2.092 212 R HA -0.040 4.300 4.340 0.000 0.000 0.231 212 R C 2.232 178.563 176.300 0.052 0.000 1.119 212 R CA 1.392 57.510 56.100 0.030 0.000 0.970 212 R CB -0.665 29.643 30.300 0.014 0.000 0.864 212 R HN 0.329 nan 8.270 nan 0.000 0.440 213 A N 0.887 123.741 122.820 0.056 0.000 1.970 213 A HA -0.076 4.244 4.320 0.000 0.000 0.216 213 A C 2.092 179.747 177.584 0.118 0.000 1.170 213 A CA 0.641 52.725 52.037 0.079 0.000 0.645 213 A CB -0.337 18.697 19.000 0.058 0.000 0.816 213 A HN 0.225 nan 8.150 nan 0.000 0.447 214 L N -0.316 120.966 121.223 0.098 0.000 2.131 214 L HA -0.007 4.333 4.340 0.000 0.000 0.210 214 L C 2.378 179.362 176.870 0.190 0.000 1.092 214 L CA 2.053 56.968 54.840 0.125 0.000 0.759 214 L CB -0.640 41.470 42.059 0.085 0.000 0.903 214 L HN 0.295 nan 8.230 nan 0.000 0.435 215 A N -0.691 122.220 122.820 0.151 0.000 1.874 215 A HA -0.117 4.203 4.320 0.000 0.000 0.214 215 A C 2.383 180.085 177.584 0.196 0.000 1.189 215 A CA 1.322 53.455 52.037 0.159 0.000 0.615 215 A CB -0.603 18.456 19.000 0.098 0.000 0.830 215 A HN 0.354 nan 8.150 nan 0.000 0.443 216 K N -0.443 120.057 120.400 0.166 0.000 2.044 216 K HA -0.264 4.056 4.320 0.000 0.000 0.210 216 K C 1.948 178.694 176.600 0.243 0.000 1.049 216 K CA 2.294 58.694 56.287 0.189 0.000 0.927 216 K CB -0.541 32.040 32.500 0.135 0.000 0.713 216 K HN 0.733 nan 8.250 nan 0.000 0.443 217 H N 0.780 119.940 119.070 0.151 0.000 2.267 217 H HA -0.083 4.474 4.556 0.001 0.000 0.297 217 H C 2.184 177.620 175.328 0.179 0.000 1.080 217 H CA 2.320 58.451 56.048 0.138 0.000 1.278 217 H CB -0.359 29.461 29.762 0.097 0.000 1.365 217 H HN 0.096 nan 8.280 nan 0.000 0.489 218 L N -0.699 120.635 121.223 0.186 0.000 2.012 218 L HA -0.230 4.110 4.340 0.000 0.000 0.210 218 L C 2.449 179.476 176.870 0.260 0.000 1.073 218 L CA 1.823 56.797 54.840 0.224 0.000 0.748 218 L CB -0.772 41.482 42.059 0.326 0.000 0.891 218 L HN 0.408 nan 8.230 nan 0.000 0.431 219 Y N 1.415 121.795 120.300 0.134 0.000 2.097 219 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 219 Y C 2.356 178.342 175.900 0.144 0.000 1.152 219 Y CA 1.877 60.049 58.100 0.120 0.000 1.136 219 Y CB -0.420 38.078 38.460 0.063 0.000 0.975 219 Y HN 0.229 nan 8.280 nan 0.000 0.498 220 D N -0.304 120.114 120.400 0.029 0.000 2.149 220 D HA -0.203 4.437 4.640 0.000 0.000 0.194 220 D C 2.313 178.536 176.300 -0.129 0.000 1.001 220 D CA 1.852 55.799 54.000 -0.088 0.000 0.849 220 D CB -0.364 40.436 40.800 -0.001 0.000 0.939 220 D HN 0.409 nan 8.370 nan 0.000 0.449 221 S N -0.373 115.284 115.700 -0.072 0.000 2.368 221 S HA -0.161 4.309 4.470 0.000 0.000 0.224 221 S C 1.830 176.475 174.600 0.074 0.000 1.029 221 S CA 0.456 58.681 58.200 0.041 0.000 0.988 221 S CB -0.451 62.843 63.200 0.156 0.000 0.838 221 S HN 0.373 nan 8.310 nan 0.000 0.462 222 Y N 2.045 122.285 120.300 -0.099 0.000 2.193 222 Y HA -0.208 4.342 4.550 0.000 0.000 0.285 222 Y C 1.853 177.650 175.900 -0.173 0.000 1.166 222 Y CA 1.317 59.256 58.100 -0.268 0.000 1.181 222 Y CB -0.193 38.152 38.460 -0.192 0.000 0.976 222 Y HN 0.136 nan 8.280 nan 0.000 0.520 223 I N 0.504 120.968 120.570 -0.176 0.000 2.252 223 I HA -0.228 3.942 4.170 0.000 0.000 0.245 223 I C 1.913 177.917 176.117 -0.189 0.000 1.102 223 I CA 1.418 62.589 61.300 -0.216 0.000 1.385 223 I CB -1.107 36.725 38.000 -0.281 0.000 1.064 223 I HN 0.214 nan 8.210 nan 0.000 0.414 224 K N 0.043 120.340 120.400 -0.173 0.000 2.365 224 K HA 0.138 4.458 4.320 0.000 0.000 0.197 224 K C 2.020 178.487 176.600 -0.221 0.000 1.042 224 K CA 0.464 56.661 56.287 -0.150 0.000 0.987 224 K CB -0.295 32.144 32.500 -0.103 0.000 0.779 224 K HN 0.167 nan 8.250 nan 0.000 0.484 225 S N 0.053 115.534 115.700 -0.364 0.000 2.470 225 S HA 0.182 4.652 4.470 0.000 0.000 0.222 225 S C -0.059 174.028 174.600 -0.854 0.000 1.024 225 S CA 0.083 57.913 58.200 -0.617 0.000 0.931 225 S CB 0.088 62.819 63.200 -0.782 0.000 0.791 225 S HN 0.100 nan 8.310 nan 0.000 0.513 226 F N 1.176 120.913 119.950 -0.355 0.000 2.449 226 F HA 0.440 4.967 4.527 -0.000 0.000 0.342 226 F C -2.044 173.589 175.800 -0.278 0.000 1.127 226 F CA -2.463 55.309 58.000 -0.380 0.000 0.975 226 F CB 1.183 39.784 39.000 -0.664 0.000 1.146 226 F HN -0.120 nan 8.300 nan 0.000 0.444 227 P HA -0.043 nan 4.420 nan 0.000 0.214 227 P C 0.225 177.523 177.300 -0.004 0.000 1.162 227 P CA 0.954 64.046 63.100 -0.015 0.000 0.871 227 P CB 0.541 32.243 31.700 0.002 0.000 0.783 228 L N 1.053 122.278 121.223 0.003 0.000 2.356 228 L HA 0.167 4.507 4.340 0.000 0.000 0.282 228 L C 0.557 177.422 176.870 -0.008 0.000 1.132 228 L CA -0.604 54.241 54.840 0.009 0.000 0.923 228 L CB -0.139 41.930 42.059 0.017 0.000 1.278 228 L HN 0.104 nan 8.230 nan 0.000 0.436 229 T N -1.212 113.357 114.554 0.024 0.000 2.828 229 T HA 0.055 4.405 4.350 0.000 0.000 0.290 229 T C 1.046 175.823 174.700 0.128 0.000 1.019 229 T CA -0.651 61.506 62.100 0.095 0.000 1.031 229 T CB 1.471 70.435 68.868 0.159 0.000 1.001 229 T HN 0.507 nan 8.240 nan 0.000 0.531 230 K N 0.271 120.787 120.400 0.194 0.000 2.211 230 K HA 0.004 4.324 4.320 0.000 0.000 0.203 230 K C 2.233 178.907 176.600 0.122 0.000 1.050 230 K CA 0.908 57.283 56.287 0.147 0.000 0.945 230 K CB -0.662 31.932 32.500 0.157 0.000 0.732 230 K HN 0.705 nan 8.250 nan 0.000 0.451 231 A N 1.796 124.696 122.820 0.133 0.000 1.825 231 A HA -0.142 4.178 4.320 0.000 0.000 0.214 231 A C 1.964 179.602 177.584 0.089 0.000 1.206 231 A CA 1.316 53.416 52.037 0.106 0.000 0.609 231 A CB -0.617 18.453 19.000 0.117 0.000 0.851 231 A HN 0.145 nan 8.150 nan 0.000 0.445 232 K N -0.006 120.448 120.400 0.090 0.000 2.304 232 K HA -0.187 4.133 4.320 0.000 0.000 0.204 232 K C 1.813 178.455 176.600 0.071 0.000 1.044 232 K CA 1.499 57.829 56.287 0.072 0.000 0.932 232 K CB -0.460 32.080 32.500 0.066 0.000 0.735 232 K HN 0.481 nan 8.250 nan 0.000 0.468 233 A N -0.068 122.799 122.820 0.079 0.000 2.095 233 A HA 0.040 4.361 4.320 0.000 0.000 0.212 233 A C 1.960 179.597 177.584 0.088 0.000 1.162 233 A CA 0.164 52.252 52.037 0.085 0.000 0.753 233 A CB 0.055 19.106 19.000 0.086 0.000 0.840 233 A HN 0.075 nan 8.150 nan 0.000 0.468 234 R N -0.114 120.434 120.500 0.079 0.000 2.100 234 R HA 0.121 4.461 4.340 0.000 0.000 0.220 234 R C 2.395 178.727 176.300 0.055 0.000 1.091 234 R CA 1.166 57.309 56.100 0.070 0.000 0.986 234 R CB -0.979 29.359 30.300 0.063 0.000 0.888 234 R HN 0.466 nan 8.270 nan 0.000 0.444 235 A N 1.927 124.778 122.820 0.052 0.000 1.842 235 A HA -0.201 4.120 4.320 0.000 0.000 0.217 235 A C 2.279 179.884 177.584 0.035 0.000 1.206 235 A CA 1.678 53.739 52.037 0.039 0.000 0.630 235 A CB -0.903 18.122 19.000 0.041 0.000 0.839 235 A HN 0.196 nan 8.150 nan 0.000 0.447 236 I N -0.591 120.007 120.570 0.047 0.000 2.145 236 I HA -0.249 3.921 4.170 0.000 0.000 0.244 236 I C 1.946 178.087 176.117 0.040 0.000 1.075 236 I CA 0.854 62.183 61.300 0.048 0.000 1.332 236 I CB -0.443 37.600 38.000 0.072 0.000 1.033 236 I HN 0.336 nan 8.210 nan 0.000 0.410 237 L N -0.123 121.138 121.223 0.063 0.000 2.491 237 L HA -0.094 4.246 4.340 0.000 0.000 0.164 237 L C 2.370 179.236 176.870 -0.006 0.000 0.979 237 L CA 0.910 55.784 54.840 0.058 0.000 1.124 237 L CB -0.145 41.991 42.059 0.128 0.000 1.685 237 L HN 0.287 nan 8.230 nan 0.000 0.467 238 T N -1.739 112.815 114.554 -0.001 0.000 2.858 238 T HA -0.159 4.191 4.350 0.000 0.000 0.263 238 T C 0.872 175.560 174.700 -0.020 0.000 1.072 238 T CA 0.697 62.783 62.100 -0.024 0.000 1.141 238 T CB -1.326 67.548 68.868 0.010 0.000 0.821 238 T HN 0.629 nan 8.240 nan 0.000 0.517 239 G N 0.284 109.083 108.800 -0.001 0.000 2.606 239 G HA2 0.407 4.367 3.960 0.000 0.000 0.252 239 G HA3 0.407 4.367 3.960 0.000 0.000 0.252 239 G C 0.521 175.414 174.900 -0.012 0.000 1.206 239 G CA -0.283 44.816 45.100 -0.001 0.000 0.861 239 G HN 0.396 nan 8.290 nan 0.000 0.561 240 K N -0.352 120.041 120.400 -0.010 0.000 2.005 240 K HA -0.009 4.311 4.320 0.000 0.000 0.214 240 K C 1.928 178.524 176.600 -0.006 0.000 1.030 240 K CA 1.437 57.715 56.287 -0.015 0.000 0.955 240 K CB -0.694 31.799 32.500 -0.013 0.000 0.767 240 K HN 0.617 nan 8.250 nan 0.000 0.446 241 T N 0.024 114.578 114.554 0.001 0.000 2.182 241 T HA -0.419 3.931 4.350 0.000 0.000 0.080 241 T C 1.207 175.911 174.700 0.008 0.000 1.731 241 T CA 2.541 64.645 62.100 0.007 0.000 0.689 241 T CB -1.911 66.966 68.868 0.015 0.000 0.762 241 T HN 0.745 nan 8.240 nan 0.000 0.378 242 T N 0.265 114.829 114.554 0.015 0.000 10.951 242 T HA -0.469 3.881 4.350 0.000 0.000 0.419 242 T C 0.971 175.679 174.700 0.014 0.000 1.444 242 T CA 3.427 65.538 62.100 0.018 0.000 2.424 242 T CB -1.522 67.357 68.868 0.018 0.000 2.915 242 T HN 1.211 nan 8.240 nan 0.000 1.048 243 D N -0.773 119.631 120.400 0.008 0.000 2.034 243 D HA -0.108 4.532 4.640 0.000 0.000 0.191 243 D C -0.247 176.055 176.300 0.003 0.000 1.386 243 D CA 2.016 56.019 54.000 0.005 0.000 1.458 243 D CB -0.822 39.983 40.800 0.009 0.000 1.379 243 D HN 0.608 nan 8.370 nan 0.000 0.579 244 K N 0.866 121.270 120.400 0.007 0.000 2.729 244 K HA 0.330 4.651 4.320 0.000 0.000 0.269 244 K C -0.275 176.333 176.600 0.013 0.000 1.065 244 K CA 0.055 56.346 56.287 0.007 0.000 1.000 244 K CB 1.383 33.891 32.500 0.012 0.000 1.283 244 K HN 0.260 nan 8.250 nan 0.000 0.491 245 S N 2.986 118.687 115.700 0.001 0.000 2.564 245 S HA 0.246 4.716 4.470 0.000 0.000 0.263 245 S C -1.501 173.119 174.600 0.033 0.000 1.378 245 S CA -0.423 57.777 58.200 0.001 0.000 0.996 245 S CB -0.347 62.830 63.200 -0.038 0.000 0.881 245 S HN 0.434 nan 8.310 nan 0.000 0.555 246 P HA 0.379 nan 4.420 nan 0.000 0.283 246 P C -0.934 176.460 177.300 0.157 0.000 1.278 246 P CA -0.930 62.246 63.100 0.126 0.000 0.834 246 P CB 0.473 32.272 31.700 0.165 0.000 1.150 247 F N 1.164 121.155 119.950 0.067 0.000 2.543 247 F HA 0.121 4.648 4.527 0.000 0.000 0.375 247 F C -0.099 175.792 175.800 0.152 0.000 1.075 247 F CA 0.202 58.248 58.000 0.077 0.000 1.225 247 F CB 0.353 39.372 39.000 0.031 0.000 1.099 247 F HN -0.059 nan 8.300 nan 0.000 0.561 248 V N 8.254 128.102 119.914 -0.109 0.000 2.407 248 V HA 0.257 4.377 4.120 0.000 0.000 0.278 248 V C 0.263 176.500 176.094 0.239 0.000 1.037 248 V CA -0.637 61.775 62.300 0.187 0.000 0.900 248 V CB 1.219 33.125 31.823 0.137 0.000 0.983 248 V HN 0.519 nan 8.190 nan 0.000 0.459 249 I N 6.286 127.080 120.570 0.374 0.000 2.354 249 I HA 0.333 4.503 4.170 0.000 0.000 0.286 249 I C 0.086 176.281 176.117 0.130 0.000 1.007 249 I CA -0.300 61.115 61.300 0.192 0.000 1.167 249 I CB 0.879 39.079 38.000 0.333 0.000 1.320 249 I HN 0.866 nan 8.210 nan 0.000 0.458 250 Y N 2.187 122.430 120.300 -0.095 0.000 2.540 250 Y HA 0.474 5.025 4.550 0.000 0.000 0.257 250 Y C 0.046 175.642 175.900 -0.507 0.000 1.090 250 Y CA -0.712 57.299 58.100 -0.148 0.000 1.242 250 Y CB 0.431 38.875 38.460 -0.027 0.000 1.325 250 Y HN 0.271 nan 8.280 nan 0.000 0.544 251 D N 0.460 120.074 120.400 -1.310 0.000 2.477 251 D HA 0.203 4.844 4.640 0.000 0.000 0.234 251 D C 0.110 175.875 176.300 -0.893 0.000 1.048 251 D CA -0.592 52.850 54.000 -0.930 0.000 0.959 251 D CB 2.571 42.995 40.800 -0.628 0.000 1.408 251 D HN 0.121 nan 8.370 nan 0.000 0.496 252 M N 1.406 120.721 119.600 -0.474 0.000 2.460 252 M HA -0.092 4.388 4.480 0.000 0.000 0.263 252 M C 0.789 177.004 176.300 -0.142 0.000 1.071 252 M CA 1.671 56.858 55.300 -0.189 0.000 1.096 252 M CB -0.147 32.432 32.600 -0.035 0.000 1.408 252 M HN 0.261 nan 8.290 nan 0.000 0.463 253 N N -1.293 117.289 118.700 -0.196 0.000 2.387 253 N HA 0.016 4.757 4.740 0.000 0.000 0.176 253 N C 1.468 176.916 175.510 -0.103 0.000 1.022 253 N CA 1.213 54.195 53.050 -0.113 0.000 0.883 253 N CB -0.207 38.229 38.487 -0.084 0.000 1.019 253 N HN 0.295 nan 8.380 nan 0.000 0.435 254 S N 1.059 116.612 115.700 -0.245 0.000 2.399 254 S HA -0.085 4.385 4.470 0.000 0.000 0.231 254 S C 1.754 176.413 174.600 0.098 0.000 1.022 254 S CA 0.501 58.633 58.200 -0.114 0.000 0.983 254 S CB -0.431 62.421 63.200 -0.580 0.000 0.803 254 S HN 0.169 nan 8.310 nan 0.000 0.480 255 L N 2.487 123.689 121.223 -0.035 0.000 1.955 255 L HA -0.062 4.279 4.340 0.000 0.000 0.213 255 L C 2.360 179.258 176.870 0.046 0.000 1.072 255 L CA 1.924 56.810 54.840 0.078 0.000 0.755 255 L CB -0.970 41.168 42.059 0.133 0.000 0.888 255 L HN 0.194 nan 8.230 nan 0.000 0.432 256 M N -1.262 118.353 119.600 0.025 0.000 2.143 256 M HA -0.299 4.181 4.480 0.000 0.000 0.258 256 M C 2.282 178.568 176.300 -0.024 0.000 1.071 256 M CA 1.993 57.298 55.300 0.009 0.000 1.088 256 M CB -1.324 31.278 32.600 0.004 0.000 1.360 256 M HN 0.404 nan 8.290 nan 0.000 0.404 257 M N -0.540 119.054 119.600 -0.009 0.000 2.123 257 M HA -0.027 4.453 4.480 0.000 0.000 0.263 257 M C 2.476 178.581 176.300 -0.326 0.000 1.069 257 M CA 1.790 57.075 55.300 -0.026 0.000 1.133 257 M CB -1.207 31.504 32.600 0.185 0.000 1.356 257 M HN 0.410 nan 8.290 nan 0.000 0.415 258 G N 0.271 108.713 108.800 -0.596 0.000 2.421 258 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 258 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 258 G C 1.374 175.902 174.900 -0.621 0.000 1.171 258 G CA 1.047 45.347 45.100 -1.333 0.000 0.775 258 G HN 0.556 nan 8.290 nan 0.000 0.543 259 E N 0.079 120.128 120.200 -0.252 0.000 2.058 259 E HA -0.202 4.148 4.350 0.000 0.000 0.194 259 E C 1.939 178.496 176.600 -0.072 0.000 0.997 259 E CA 1.311 57.697 56.400 -0.023 0.000 0.801 259 E CB -0.171 29.631 29.700 0.169 0.000 0.746 259 E HN 0.362 nan 8.360 nan 0.000 0.450 260 D N -0.519 119.817 120.400 -0.106 0.000 2.317 260 D HA -0.064 4.576 4.640 0.000 0.000 0.211 260 D C 1.275 177.502 176.300 -0.123 0.000 0.966 260 D CA 0.779 54.728 54.000 -0.085 0.000 0.876 260 D CB 0.326 41.092 40.800 -0.057 0.000 0.927 260 D HN 0.188 nan 8.370 nan 0.000 0.519 261 K N -0.373 119.896 120.400 -0.220 0.000 2.367 261 K HA 0.148 4.468 4.320 0.000 0.000 0.198 261 K C 1.726 178.178 176.600 -0.247 0.000 1.132 261 K CA -0.383 55.782 56.287 -0.203 0.000 0.941 261 K CB 0.900 33.287 32.500 -0.188 0.000 1.052 261 K HN -0.036 nan 8.250 nan 0.000 0.507 262 I N 2.482 122.806 120.570 -0.411 0.000 3.334 262 I HA -0.064 4.106 4.170 0.000 0.000 0.282 262 I C -0.077 175.840 176.117 -0.333 0.000 1.313 262 I CA 0.876 61.941 61.300 -0.391 0.000 1.396 262 I CB -1.169 36.497 38.000 -0.556 0.000 1.054 262 I HN 0.232 nan 8.210 nan 0.000 0.495 263 K N 0.689 120.940 120.400 -0.249 0.000 2.217 263 K HA -0.226 4.094 4.320 0.000 0.000 0.777 263 K C -1.449 175.053 176.600 -0.163 0.000 2.546 263 K CA 0.652 56.853 56.287 -0.144 0.000 1.648 263 K CB -0.990 31.451 32.500 -0.099 0.000 2.776 263 K HN 0.063 nan 8.250 nan 0.000 0.158 264 F N 0.691 120.589 119.950 -0.088 0.000 2.740 264 F HA 0.248 4.775 4.527 0.000 0.000 0.312 264 F C 0.368 176.073 175.800 -0.159 0.000 1.121 264 F CA -0.945 56.993 58.000 -0.103 0.000 0.977 264 F CB 1.251 40.186 39.000 -0.109 0.000 1.265 264 F HN 0.574 nan 8.300 nan 0.000 0.443 265 K N 0.597 121.018 120.400 0.034 0.000 2.240 265 K HA 0.033 4.353 4.320 0.000 0.000 0.202 265 K C 1.535 177.837 176.600 -0.496 0.000 1.053 265 K CA 0.687 56.784 56.287 -0.317 0.000 0.973 265 K CB -0.140 31.976 32.500 -0.639 0.000 0.924 265 K HN 0.576 nan 8.250 nan 0.000 0.477 266 H N 1.429 119.984 119.070 -0.857 0.000 2.611 266 H HA 0.072 4.628 4.556 0.000 0.000 0.283 266 H C -0.181 174.968 175.328 -0.298 0.000 1.075 266 H CA 0.029 55.756 56.048 -0.534 0.000 1.184 266 H CB -1.294 28.164 29.762 -0.507 0.000 1.294 266 H HN 0.152 nan 8.280 nan 0.000 0.619 267 I N 0.259 120.499 120.570 -0.549 0.000 2.331 267 I HA 0.459 4.629 4.170 0.000 0.000 0.292 267 I C -0.049 175.954 176.117 -0.190 0.000 0.998 267 I CA -0.813 60.231 61.300 -0.427 0.000 1.267 267 I CB 1.924 39.720 38.000 -0.341 0.000 1.386 267 I HN 0.095 nan 8.210 nan 0.000 0.476 278 A N 0.124 122.786 122.820 -0.264 0.000 1.978 278 A HA -0.123 4.197 4.320 0.000 0.000 0.220 278 A C 1.897 179.046 177.584 -0.724 0.000 1.170 278 A CA 2.422 54.154 52.037 -0.509 0.000 0.636 278 A CB -0.516 18.065 19.000 -0.698 0.000 0.810 278 A HN 0.604 nan 8.150 nan 0.000 0.448 279 I N -1.291 118.938 120.570 -0.569 0.000 2.235 279 I HA -0.198 3.972 4.170 0.000 0.000 0.241 279 I C 2.593 178.684 176.117 -0.043 0.000 1.085 279 I CA 1.192 62.297 61.300 -0.325 0.000 1.378 279 I CB -0.371 37.520 38.000 -0.182 0.000 1.076 279 I HN 0.203 nan 8.210 nan 0.000 0.415 280 R N 0.783 121.261 120.500 -0.036 0.000 2.170 280 R HA -0.155 4.185 4.340 0.000 0.000 0.242 280 R C 2.134 178.497 176.300 0.105 0.000 1.145 280 R CA 1.328 57.456 56.100 0.047 0.000 0.984 280 R CB -0.446 29.857 30.300 0.006 0.000 0.869 280 R HN 0.427 nan 8.270 nan 0.000 0.455 281 I N -0.720 119.874 120.570 0.041 0.000 2.277 281 I HA -0.218 3.952 4.170 0.000 0.000 0.243 281 I C 2.043 178.182 176.117 0.037 0.000 1.094 281 I CA 0.921 62.240 61.300 0.031 0.000 1.393 281 I CB -0.299 37.706 38.000 0.008 0.000 1.078 281 I HN 0.060 nan 8.210 nan 0.000 0.417 282 F N 2.308 122.234 119.950 -0.041 0.000 2.046 282 F HA -0.314 4.213 4.527 0.000 0.000 0.297 282 F C 2.653 178.403 175.800 -0.084 0.000 1.123 282 F CA 1.917 59.899 58.000 -0.029 0.000 1.199 282 F CB -0.452 38.593 39.000 0.074 0.000 0.972 282 F HN 0.051 nan 8.300 nan 0.000 0.474 283 Q N -0.111 119.794 119.800 0.176 0.000 2.376 283 Q HA -0.136 4.204 4.340 0.000 0.000 0.211 283 Q C 2.335 178.220 176.000 -0.192 0.000 0.986 283 Q CA 0.979 56.801 55.803 0.032 0.000 0.886 283 Q CB -0.726 28.129 28.738 0.195 0.000 0.927 283 Q HN 0.647 nan 8.270 nan 0.000 0.457 284 G N 0.463 109.048 108.800 -0.357 0.000 2.395 284 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 284 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 284 G C 1.436 176.082 174.900 -0.425 0.000 1.177 284 G CA 0.685 45.270 45.100 -0.858 0.000 0.794 284 G HN 0.386 nan 8.290 nan 0.000 0.532 285 C N 0.344 119.474 119.300 -0.282 0.000 2.386 285 C HA -0.113 4.347 4.460 0.000 0.000 0.279 285 C C 2.939 177.784 174.990 -0.242 0.000 1.208 285 C CA 1.077 59.979 59.018 -0.194 0.000 1.747 285 C CB -0.894 26.780 27.740 -0.109 0.000 2.046 285 C HN 0.435 nan 8.230 nan 0.000 0.453 286 Q N 0.064 119.619 119.800 -0.408 0.000 2.124 286 Q HA -0.281 4.059 4.340 0.000 0.000 0.215 286 Q C 1.851 177.616 176.000 -0.392 0.000 1.015 286 Q CA 2.076 57.575 55.803 -0.507 0.000 0.890 286 Q CB -1.191 27.062 28.738 -0.808 0.000 0.966 286 Q HN 0.802 nan 8.270 nan 0.000 0.412 287 F N 1.653 121.350 119.950 -0.421 0.000 2.095 287 F HA -0.218 4.309 4.527 0.000 0.000 0.298 287 F C 2.203 177.968 175.800 -0.058 0.000 1.104 287 F CA 1.591 59.525 58.000 -0.109 0.000 1.232 287 F CB -0.015 38.959 39.000 -0.043 0.000 0.987 287 F HN 0.005 nan 8.300 nan 0.000 0.475 288 R N 0.244 120.852 120.500 0.181 0.000 2.092 288 R HA -0.073 4.268 4.340 0.000 0.000 0.231 288 R C 2.364 178.638 176.300 -0.043 0.000 1.119 288 R CA 1.300 57.463 56.100 0.105 0.000 0.970 288 R CB -1.454 28.884 30.300 0.064 0.000 0.864 288 R HN 0.301 nan 8.270 nan 0.000 0.440 289 S N 1.008 116.642 115.700 -0.109 0.000 2.344 289 S HA -0.099 4.371 4.470 0.000 0.000 0.217 289 S C 2.201 176.720 174.600 -0.134 0.000 1.033 289 S CA 1.421 59.526 58.200 -0.159 0.000 1.017 289 S CB -0.444 62.636 63.200 -0.200 0.000 0.941 289 S HN 0.032 nan 8.310 nan 0.000 0.430 290 V N 1.845 121.690 119.914 -0.115 0.000 2.527 290 V HA -0.230 3.891 4.120 0.000 0.000 0.255 290 V C 2.373 178.393 176.094 -0.124 0.000 1.081 290 V CA 1.871 64.124 62.300 -0.078 0.000 1.092 290 V CB -0.614 31.227 31.823 0.031 0.000 0.673 290 V HN 0.489 nan 8.190 nan 0.000 0.470 291 E N -0.761 119.347 120.200 -0.154 0.000 2.170 291 E HA -0.065 4.285 4.350 0.000 0.000 0.191 291 E C 2.278 178.840 176.600 -0.064 0.000 0.981 291 E CA 0.846 57.167 56.400 -0.131 0.000 0.830 291 E CB -0.062 29.576 29.700 -0.102 0.000 0.775 291 E HN 0.610 nan 8.360 nan 0.000 0.470 292 A N 0.641 123.426 122.820 -0.058 0.000 1.835 292 A HA -0.152 4.168 4.320 0.000 0.000 0.215 292 A C 2.361 179.937 177.584 -0.014 0.000 1.199 292 A CA 1.409 53.430 52.037 -0.026 0.000 0.615 292 A CB -1.001 17.951 19.000 -0.080 0.000 0.838 292 A HN 0.169 nan 8.150 nan 0.000 0.444 293 V N 0.268 120.147 119.914 -0.058 0.000 2.311 293 V HA -0.380 3.740 4.120 0.000 0.000 0.256 293 V C 2.815 178.889 176.094 -0.033 0.000 1.077 293 V CA 2.695 64.966 62.300 -0.049 0.000 1.067 293 V CB -0.872 30.911 31.823 -0.067 0.000 0.659 293 V HN 0.739 nan 8.190 nan 0.000 0.451 294 Q N 0.081 119.853 119.800 -0.048 0.000 2.124 294 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 294 Q C 2.104 178.064 176.000 -0.067 0.000 0.977 294 Q CA 2.071 57.842 55.803 -0.054 0.000 0.850 294 Q CB -0.284 28.415 28.738 -0.064 0.000 0.901 294 Q HN 0.781 nan 8.270 nan 0.000 0.429 295 E N -0.269 119.890 120.200 -0.068 0.000 2.047 295 E HA -0.153 4.198 4.350 0.000 0.000 0.191 295 E C 2.130 178.614 176.600 -0.193 0.000 0.987 295 E CA 1.298 57.598 56.400 -0.166 0.000 0.799 295 E CB -0.273 29.358 29.700 -0.115 0.000 0.752 295 E HN 0.394 nan 8.360 nan 0.000 0.449 296 I N 1.417 122.021 120.570 0.057 0.000 2.163 296 I HA -0.280 3.890 4.170 0.000 0.000 0.243 296 I C 2.494 178.643 176.117 0.053 0.000 1.085 296 I CA 1.310 62.727 61.300 0.195 0.000 1.347 296 I CB -0.526 37.578 38.000 0.173 0.000 1.044 296 I HN 0.113 nan 8.210 nan 0.000 0.408 297 T N -0.182 114.360 114.554 -0.021 0.000 2.746 297 T HA -0.243 4.108 4.350 0.000 0.000 0.267 297 T C 1.812 176.458 174.700 -0.089 0.000 1.039 297 T CA 1.529 63.593 62.100 -0.062 0.000 1.142 297 T CB -0.249 68.602 68.868 -0.029 0.000 0.866 297 T HN 0.447 nan 8.240 nan 0.000 0.444 298 E N -0.520 119.627 120.200 -0.088 0.000 2.347 298 E HA -0.125 4.226 4.350 0.000 0.000 0.196 298 E C 1.769 178.308 176.600 -0.102 0.000 1.008 298 E CA 0.519 56.864 56.400 -0.093 0.000 0.852 298 E CB -0.042 29.592 29.700 -0.110 0.000 0.783 298 E HN 0.608 nan 8.360 nan 0.000 0.505 299 Y N 0.656 120.805 120.300 -0.252 0.000 2.201 299 Y HA 0.095 4.645 4.550 0.000 0.000 0.292 299 Y C 2.160 177.952 175.900 -0.181 0.000 1.119 299 Y CA 1.329 59.286 58.100 -0.238 0.000 1.127 299 Y CB -0.781 37.512 38.460 -0.278 0.000 1.019 299 Y HN 0.062 nan 8.280 nan 0.000 0.514 300 A N 1.013 123.565 122.820 -0.448 0.000 1.927 300 A HA -0.288 4.032 4.320 0.000 0.000 0.220 300 A C 2.163 179.330 177.584 -0.695 0.000 1.185 300 A CA 2.273 53.847 52.037 -0.772 0.000 0.639 300 A CB -0.776 17.637 19.000 -0.980 0.000 0.820 300 A HN 0.540 nan 8.150 nan 0.000 0.451 301 K N 0.194 120.385 120.400 -0.347 0.000 2.520 301 K HA -0.096 4.224 4.320 0.000 0.000 0.197 301 K C 1.841 178.420 176.600 -0.036 0.000 1.043 301 K CA 1.250 57.512 56.287 -0.042 0.000 0.944 301 K CB -0.162 32.348 32.500 0.017 0.000 0.770 301 K HN 0.743 nan 8.250 nan 0.000 0.480 302 S N -0.017 115.584 115.700 -0.164 0.000 2.502 302 S HA 0.132 4.603 4.470 0.000 0.000 0.215 302 S C 0.784 175.411 174.600 0.044 0.000 1.009 302 S CA -0.439 57.740 58.200 -0.035 0.000 0.908 302 S CB -0.084 63.074 63.200 -0.069 0.000 0.801 302 S HN 0.082 nan 8.310 nan 0.000 0.505 303 I N 3.795 124.287 120.570 -0.129 0.000 2.671 303 I HA 0.143 4.313 4.170 0.000 0.000 0.285 303 I C -2.435 173.720 176.117 0.064 0.000 1.148 303 I CA -1.808 59.469 61.300 -0.039 0.000 1.386 303 I CB -0.020 37.913 38.000 -0.111 0.000 1.406 303 I HN -0.006 nan 8.210 nan 0.000 0.540 304 P HA -0.101 nan 4.420 nan 0.000 0.252 304 P C 0.855 178.177 177.300 0.036 0.000 1.147 304 P CA 1.024 64.119 63.100 -0.008 0.000 0.779 304 P CB 0.219 31.872 31.700 -0.077 0.000 0.733 305 G N 2.706 111.530 108.800 0.040 0.000 2.175 305 G HA2 -0.360 3.600 3.960 0.000 0.000 0.244 305 G HA3 -0.360 3.600 3.960 0.000 0.000 0.244 305 G C 0.683 175.610 174.900 0.044 0.000 0.982 305 G CA 0.093 45.211 45.100 0.030 0.000 0.641 305 G HN 0.498 nan 8.290 nan 0.000 0.527 306 F N 1.966 121.900 119.950 -0.028 0.000 2.146 306 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 306 F C 2.687 178.474 175.800 -0.022 0.000 1.096 306 F CA 2.766 60.750 58.000 -0.027 0.000 1.275 306 F CB -0.262 38.713 39.000 -0.041 0.000 1.008 306 F HN 0.384 nan 8.300 nan 0.000 0.480 307 V N -1.237 118.707 119.914 0.051 0.000 2.490 307 V HA -0.266 3.854 4.120 0.000 0.000 0.250 307 V C 1.487 177.521 176.094 -0.101 0.000 1.061 307 V CA 2.354 64.644 62.300 -0.017 0.000 1.064 307 V CB -1.552 30.307 31.823 0.060 0.000 0.670 307 V HN 0.419 nan 8.190 nan 0.000 0.461 308 N N 0.554 119.205 118.700 -0.083 0.000 2.521 308 N HA 0.221 4.961 4.740 0.000 0.000 0.188 308 N C 0.473 175.913 175.510 -0.116 0.000 1.146 308 N CA 0.027 53.029 53.050 -0.079 0.000 0.893 308 N CB -0.178 38.281 38.487 -0.047 0.000 0.975 308 N HN 0.498 nan 8.380 nan 0.000 0.451 309 L N -0.028 121.076 121.223 -0.199 0.000 2.490 309 L HA 0.162 4.502 4.340 0.000 0.000 0.245 309 L C 0.571 177.334 176.870 -0.178 0.000 1.185 309 L CA -0.873 53.845 54.840 -0.203 0.000 0.813 309 L CB 0.176 42.050 42.059 -0.309 0.000 1.233 309 L HN 0.045 nan 8.230 nan 0.000 0.489 310 D N 0.144 120.459 120.400 -0.143 0.000 2.417 310 D HA 0.044 4.684 4.640 0.000 0.000 0.250 310 D C 0.758 176.982 176.300 -0.128 0.000 1.166 310 D CA -0.105 53.831 54.000 -0.107 0.000 0.881 310 D CB 1.090 41.844 40.800 -0.077 0.000 1.164 310 D HN 0.254 nan 8.370 nan 0.000 0.467 311 L N 4.300 125.462 121.223 -0.100 0.000 2.081 311 L HA -0.216 4.124 4.340 0.000 0.000 0.212 311 L C 2.090 178.924 176.870 -0.061 0.000 1.080 311 L CA 1.360 56.148 54.840 -0.086 0.000 0.754 311 L CB -0.876 41.153 42.059 -0.049 0.000 0.893 311 L HN 0.541 nan 8.230 nan 0.000 0.433 312 N N -0.476 118.197 118.700 -0.045 0.000 2.149 312 N HA -0.185 4.555 4.740 0.000 0.000 0.188 312 N C 1.507 177.005 175.510 -0.021 0.000 1.019 312 N CA 1.403 54.440 53.050 -0.021 0.000 0.857 312 N CB -0.216 38.261 38.487 -0.018 0.000 0.997 312 N HN 0.385 nan 8.380 nan 0.000 0.426 313 D N 1.078 121.445 120.400 -0.055 0.000 2.084 313 D HA -0.082 4.558 4.640 0.000 0.000 0.196 313 D C 2.028 178.291 176.300 -0.061 0.000 0.985 313 D CA 0.798 54.764 54.000 -0.058 0.000 0.826 313 D CB -0.250 40.495 40.800 -0.092 0.000 0.978 313 D HN 0.307 nan 8.370 nan 0.000 0.456 314 Q N 0.248 119.937 119.800 -0.186 0.000 2.012 314 Q HA -0.181 4.159 4.340 0.000 0.000 0.211 314 Q C 2.357 178.429 176.000 0.120 0.000 1.009 314 Q CA 1.544 57.198 55.803 -0.248 0.000 0.866 314 Q CB -0.427 28.064 28.738 -0.412 0.000 0.945 314 Q HN 0.145 nan 8.270 nan 0.000 0.414 315 V N 0.562 120.520 119.914 0.073 0.000 2.380 315 V HA -0.288 3.832 4.120 0.000 0.000 0.251 315 V C 2.181 178.353 176.094 0.131 0.000 1.063 315 V CA 2.228 64.590 62.300 0.104 0.000 1.055 315 V CB -0.784 31.074 31.823 0.058 0.000 0.657 315 V HN 0.482 nan 8.190 nan 0.000 0.455 316 T N -0.146 114.486 114.554 0.130 0.000 2.951 316 T HA 0.008 4.358 4.350 0.000 0.000 0.268 316 T C 1.793 176.657 174.700 0.274 0.000 1.073 316 T CA 0.984 63.210 62.100 0.211 0.000 1.134 316 T CB -0.150 68.796 68.868 0.130 0.000 0.884 316 T HN 0.319 nan 8.240 nan 0.000 0.479 317 L N 0.097 121.447 121.223 0.212 0.000 2.156 317 L HA -0.020 4.320 4.340 0.000 0.000 0.208 317 L C 2.082 179.083 176.870 0.218 0.000 1.095 317 L CA 0.600 55.577 54.840 0.228 0.000 0.770 317 L CB -0.354 41.888 42.059 0.305 0.000 0.914 317 L HN 0.243 nan 8.230 nan 0.000 0.439 318 L N -0.201 121.146 121.223 0.207 0.000 2.071 318 L HA -0.108 4.232 4.340 0.000 0.000 0.201 318 L C 2.427 179.347 176.870 0.083 0.000 1.076 318 L CA 1.495 56.410 54.840 0.125 0.000 0.755 318 L CB -1.056 41.072 42.059 0.115 0.000 0.915 318 L HN 0.127 nan 8.230 nan 0.000 0.445 319 K N -1.179 119.258 120.400 0.061 0.000 2.366 319 K HA -0.237 4.083 4.320 0.000 0.000 0.202 319 K C 1.711 178.155 176.600 -0.259 0.000 1.045 319 K CA 1.720 57.957 56.287 -0.083 0.000 0.934 319 K CB -0.003 32.429 32.500 -0.113 0.000 0.746 319 K HN 0.339 nan 8.250 nan 0.000 0.470 320 Y N -1.865 118.449 120.300 0.023 0.000 2.581 320 Y HA 0.176 4.726 4.550 0.000 0.000 0.271 320 Y C 2.220 178.123 175.900 0.004 0.000 1.100 320 Y CA 0.535 58.631 58.100 -0.006 0.000 1.281 320 Y CB 0.612 39.067 38.460 -0.010 0.000 1.237 320 Y HN 0.088 nan 8.280 nan 0.000 0.514 321 G N -1.316 107.574 108.800 0.151 0.000 2.986 321 G HA2 -0.020 3.941 3.960 0.000 0.000 0.213 321 G HA3 -0.020 3.941 3.960 0.000 0.000 0.213 321 G C 1.455 176.384 174.900 0.048 0.000 1.156 321 G CA 0.345 45.496 45.100 0.085 0.000 0.763 321 G HN 0.202 nan 8.290 nan 0.000 0.547 322 V N 0.518 120.465 119.914 0.055 0.000 2.594 322 V HA -0.154 3.966 4.120 0.000 0.000 0.253 322 V C 2.499 178.558 176.094 -0.058 0.000 1.069 322 V CA 2.004 64.306 62.300 0.003 0.000 1.082 322 V CB -0.410 31.414 31.823 0.002 0.000 0.680 322 V HN 0.470 nan 8.190 nan 0.000 0.469 323 H N 0.306 119.296 119.070 -0.133 0.000 2.357 323 H HA -0.083 4.473 4.556 0.000 0.000 0.301 323 H C 2.317 177.537 175.328 -0.180 0.000 1.082 323 H CA 1.990 57.930 56.048 -0.180 0.000 1.342 323 H CB -0.003 29.716 29.762 -0.073 0.000 1.389 323 H HN 0.543 nan 8.280 nan 0.000 0.511 324 E N -0.140 120.088 120.200 0.047 0.000 2.152 324 E HA -0.082 4.268 4.350 0.000 0.000 0.192 324 E C 1.449 177.991 176.600 -0.096 0.000 0.983 324 E CA 0.594 56.993 56.400 -0.002 0.000 0.818 324 E CB 0.187 29.882 29.700 -0.008 0.000 0.758 324 E HN 0.375 nan 8.360 nan 0.000 0.467 325 I N 0.815 121.318 120.570 -0.112 0.000 3.001 325 I HA -0.118 4.052 4.170 0.000 0.000 0.268 325 I C 1.919 177.912 176.117 -0.206 0.000 1.267 325 I CA 0.955 62.183 61.300 -0.120 0.000 1.472 325 I CB -0.633 37.334 38.000 -0.055 0.000 1.089 325 I HN 0.176 nan 8.210 nan 0.000 0.468 326 I N -0.206 120.166 120.570 -0.331 0.000 2.405 326 I HA -0.256 3.914 4.170 0.000 0.000 0.236 326 I C 2.296 178.134 176.117 -0.463 0.000 1.071 326 I CA 0.915 61.928 61.300 -0.478 0.000 1.398 326 I CB -0.471 37.069 38.000 -0.767 0.000 1.162 326 I HN 0.013 nan 8.210 nan 0.000 0.432 327 Y N 0.914 121.088 120.300 -0.210 0.000 2.538 327 Y HA -0.231 4.319 4.550 0.000 0.000 0.287 327 Y C 2.673 178.430 175.900 -0.239 0.000 1.157 327 Y CA 1.056 59.005 58.100 -0.252 0.000 1.338 327 Y CB -1.551 36.705 38.460 -0.339 0.000 0.970 327 Y HN 0.185 nan 8.280 nan 0.000 0.564 328 T N -0.646 113.814 114.554 -0.156 0.000 2.814 328 T HA -0.068 4.282 4.350 0.000 0.000 0.254 328 T C 1.886 176.468 174.700 -0.197 0.000 1.037 328 T CA 1.123 63.093 62.100 -0.217 0.000 1.143 328 T CB -0.155 68.670 68.868 -0.072 0.000 0.866 328 T HN 0.265 nan 8.240 nan 0.000 0.431 329 M N 0.809 120.312 119.600 -0.161 0.000 2.476 329 M HA 0.114 4.595 4.480 0.000 0.000 0.262 329 M C 2.107 178.338 176.300 -0.115 0.000 1.079 329 M CA 0.649 55.861 55.300 -0.148 0.000 1.104 329 M CB -0.292 32.136 32.600 -0.287 0.000 1.409 329 M HN 0.179 nan 8.290 nan 0.000 0.467 330 L N 0.426 121.575 121.223 -0.124 0.000 2.056 330 L HA -0.140 4.200 4.340 0.000 0.000 0.207 330 L C 2.619 179.464 176.870 -0.042 0.000 1.078 330 L CA 1.567 56.347 54.840 -0.099 0.000 0.749 330 L CB -0.630 41.366 42.059 -0.106 0.000 0.901 330 L HN 0.275 nan 8.230 nan 0.000 0.433 331 A N -0.992 121.825 122.820 -0.004 0.000 2.032 331 A HA -0.216 4.104 4.320 0.000 0.000 0.221 331 A C 2.377 180.020 177.584 0.098 0.000 1.165 331 A CA 2.008 54.082 52.037 0.061 0.000 0.645 331 A CB -0.519 18.527 19.000 0.077 0.000 0.807 331 A HN 0.497 nan 8.150 nan 0.000 0.453 332 S N -0.612 115.139 115.700 0.085 0.000 2.423 332 S HA 0.021 4.491 4.470 0.000 0.000 0.231 332 S C 1.212 175.864 174.600 0.087 0.000 1.014 332 S CA 0.985 59.247 58.200 0.104 0.000 0.965 332 S CB -0.262 62.996 63.200 0.097 0.000 0.785 332 S HN 0.550 nan 8.310 nan 0.000 0.495 333 L N 0.393 121.651 121.223 0.057 0.000 2.728 333 L HA 0.385 4.725 4.340 0.000 0.000 0.235 333 L C 0.014 176.939 176.870 0.093 0.000 1.197 333 L CA -0.007 54.875 54.840 0.070 0.000 0.992 333 L CB -0.343 41.733 42.059 0.028 0.000 1.263 333 L HN 0.211 nan 8.230 nan 0.000 0.484 334 M N 0.382 120.050 119.600 0.113 0.000 2.644 334 M HA 0.416 4.896 4.480 0.000 0.000 0.304 334 M C -0.781 175.654 176.300 0.225 0.000 1.215 334 M CA -0.314 55.088 55.300 0.169 0.000 0.871 334 M CB 2.758 35.415 32.600 0.095 0.000 1.740 334 M HN 0.154 nan 8.290 nan 0.000 0.464 335 N N -0.197 118.689 118.700 0.309 0.000 2.732 335 N HA 0.389 5.129 4.740 0.000 0.000 0.259 335 N C -0.735 174.932 175.510 0.262 0.000 1.402 335 N CA -0.887 52.314 53.050 0.252 0.000 0.829 335 N CB 1.593 40.224 38.487 0.239 0.000 1.495 335 N HN 0.539 nan 8.380 nan 0.000 0.511 336 K N -0.327 120.167 120.400 0.156 0.000 2.286 336 K HA -0.138 4.183 4.320 0.000 0.000 0.203 336 K C -0.022 176.553 176.600 -0.041 0.000 1.045 336 K CA 1.619 57.949 56.287 0.071 0.000 0.935 336 K CB -0.192 32.332 32.500 0.039 0.000 0.737 336 K HN 0.505 nan 8.250 nan 0.000 0.460 337 D N -0.369 120.070 120.400 0.064 0.000 2.398 337 D HA 0.130 4.770 4.640 0.000 0.000 0.210 337 D C 0.816 177.186 176.300 0.116 0.000 1.094 337 D CA 0.315 54.346 54.000 0.051 0.000 0.839 337 D CB 1.228 42.115 40.800 0.145 0.000 0.963 337 D HN 0.282 nan 8.370 nan 0.000 0.506 338 G N 0.163 109.076 108.800 0.188 0.000 2.316 338 G HA2 0.321 4.281 3.960 0.000 0.000 0.296 338 G HA3 0.321 4.281 3.960 0.000 0.000 0.296 338 G C -2.151 172.700 174.900 -0.082 0.000 1.399 338 G CA -0.498 44.553 45.100 -0.082 0.000 0.833 338 G HN 0.038 nan 8.290 nan 0.000 0.565 339 V N 0.866 120.562 119.914 -0.363 0.000 2.604 339 V HA 0.727 4.847 4.120 0.000 0.000 0.305 339 V C 0.366 176.289 176.094 -0.285 0.000 1.043 339 V CA -0.925 61.256 62.300 -0.197 0.000 0.888 339 V CB 1.288 33.035 31.823 -0.127 0.000 0.995 339 V HN 0.860 nan 8.190 nan 0.000 0.429 340 L N 5.311 126.528 121.223 -0.010 0.000 2.492 340 L HA 0.225 4.565 4.340 0.000 0.000 0.280 340 L C -0.316 176.578 176.870 0.039 0.000 1.240 340 L CA 0.565 55.470 54.840 0.108 0.000 0.831 340 L CB 0.766 42.918 42.059 0.155 0.000 1.100 340 L HN 0.587 nan 8.230 nan 0.000 0.505 341 I N 0.037 120.654 120.570 0.079 0.000 3.191 341 I HA 0.168 4.338 4.170 0.000 0.000 0.313 341 I C 0.146 176.304 176.117 0.068 0.000 1.193 341 I CA -0.268 61.074 61.300 0.069 0.000 0.968 341 I CB 1.927 39.978 38.000 0.086 0.000 1.262 341 I HN 0.582 nan 8.210 nan 0.000 0.456 342 S N 3.326 119.071 115.700 0.075 0.000 3.405 342 S HA -0.196 4.275 4.470 0.000 0.000 0.373 342 S C 0.395 175.023 174.600 0.048 0.000 0.939 342 S CA 1.419 59.652 58.200 0.055 0.000 1.295 342 S CB -1.351 61.812 63.200 -0.061 0.000 0.919 342 S HN 0.810 nan 8.310 nan 0.000 0.535 343 E N -1.071 119.166 120.200 0.061 0.000 2.637 343 E HA -0.244 4.106 4.350 0.000 0.000 0.265 343 E C 1.028 177.662 176.600 0.057 0.000 1.073 343 E CA 0.855 57.287 56.400 0.054 0.000 0.778 343 E CB -2.137 27.592 29.700 0.049 0.000 1.362 343 E HN 1.887 nan 8.360 nan 0.000 0.413 344 G N -0.111 108.732 108.800 0.072 0.000 2.184 344 G HA2 -0.397 3.563 3.960 0.000 0.000 0.264 344 G HA3 -0.397 3.563 3.960 0.000 0.000 0.264 344 G C 0.727 175.687 174.900 0.100 0.000 0.975 344 G CA 0.611 45.769 45.100 0.096 0.000 0.642 344 G HN 0.275 nan 8.290 nan 0.000 0.536 345 Q N 0.286 120.130 119.800 0.073 0.000 2.444 345 Q HA 0.328 4.668 4.340 0.000 0.000 0.206 345 Q C 1.295 177.356 176.000 0.102 0.000 0.948 345 Q CA 1.101 56.944 55.803 0.066 0.000 0.946 345 Q CB 0.470 29.220 28.738 0.019 0.000 1.027 345 Q HN 0.934 nan 8.270 nan 0.000 0.513 346 G N -0.280 108.601 108.800 0.135 0.000 2.866 346 G HA2 0.624 4.584 3.960 0.000 0.000 0.289 346 G HA3 0.624 4.584 3.960 0.000 0.000 0.289 346 G C -1.905 173.180 174.900 0.308 0.000 1.396 346 G CA -0.659 44.567 45.100 0.211 0.000 0.848 346 G HN 0.074 nan 8.290 nan 0.000 0.515 347 F N 0.132 120.186 119.950 0.172 0.000 2.749 347 F HA 0.570 5.097 4.527 0.000 0.000 0.339 347 F C -0.894 175.037 175.800 0.218 0.000 1.211 347 F CA -0.778 57.322 58.000 0.168 0.000 1.099 347 F CB 1.847 40.928 39.000 0.134 0.000 1.359 347 F HN 0.480 nan 8.300 nan 0.000 0.549 348 M N 6.684 126.164 119.600 -0.199 0.000 2.061 348 M HA 0.306 4.786 4.480 0.000 0.000 0.346 348 M C 0.119 176.358 176.300 -0.102 0.000 1.112 348 M CA -0.457 54.866 55.300 0.038 0.000 1.021 348 M CB 1.114 33.770 32.600 0.093 0.000 1.530 348 M HN 0.765 nan 8.290 nan 0.000 0.437 349 T N 1.472 116.154 114.554 0.215 0.000 2.906 349 T HA 0.061 4.411 4.350 0.000 0.000 0.320 349 T C 1.002 175.770 174.700 0.114 0.000 1.088 349 T CA -0.009 62.234 62.100 0.239 0.000 1.120 349 T CB 0.799 69.888 68.868 0.368 0.000 1.000 349 T HN 0.943 nan 8.240 nan 0.000 0.550 350 R N 0.943 121.397 120.500 -0.076 0.000 2.075 350 R HA -0.091 4.249 4.340 0.000 0.000 0.232 350 R C 2.237 178.452 176.300 -0.141 0.000 1.126 350 R CA 1.191 57.056 56.100 -0.392 0.000 0.963 350 R CB -0.274 29.408 30.300 -1.029 0.000 0.858 350 R HN 0.802 nan 8.270 nan 0.000 0.435 351 E N 0.120 120.304 120.200 -0.026 0.000 2.204 351 E HA -0.168 4.182 4.350 0.000 0.000 0.194 351 E C 1.538 178.247 176.600 0.182 0.000 0.989 351 E CA 0.629 57.062 56.400 0.055 0.000 0.824 351 E CB -0.194 29.544 29.700 0.065 0.000 0.756 351 E HN 0.298 nan 8.360 nan 0.000 0.477 352 F N 1.405 121.389 119.950 0.058 0.000 2.084 352 F HA -0.138 4.389 4.527 0.000 0.000 0.296 352 F C 2.057 177.905 175.800 0.081 0.000 1.111 352 F CA 1.152 59.198 58.000 0.077 0.000 1.224 352 F CB -0.915 38.139 39.000 0.090 0.000 0.991 352 F HN -0.053 nan 8.300 nan 0.000 0.471 353 L N 0.526 121.675 121.223 -0.124 0.000 1.990 353 L HA -0.286 4.054 4.340 0.000 0.000 0.213 353 L C 2.593 179.449 176.870 -0.025 0.000 1.072 353 L CA 2.221 56.954 54.840 -0.178 0.000 0.755 353 L CB -0.963 41.117 42.059 0.036 0.000 0.889 353 L HN 0.122 nan 8.230 nan 0.000 0.432 354 K N 0.264 120.693 120.400 0.048 0.000 2.442 354 K HA -0.137 4.183 4.320 0.000 0.000 0.198 354 K C 1.844 178.486 176.600 0.069 0.000 1.044 354 K CA 1.267 57.597 56.287 0.071 0.000 0.948 354 K CB 0.021 32.556 32.500 0.058 0.000 0.762 354 K HN 0.369 nan 8.250 nan 0.000 0.472 355 S N 0.042 115.786 115.700 0.074 0.000 2.605 355 S HA 0.160 4.630 4.470 0.000 0.000 0.217 355 S C 0.625 175.278 174.600 0.089 0.000 0.958 355 S CA -0.674 57.587 58.200 0.103 0.000 0.919 355 S CB -0.282 63.019 63.200 0.168 0.000 0.780 355 S HN 0.129 nan 8.310 nan 0.000 0.507 356 L N 1.429 122.675 121.223 0.038 0.000 2.476 356 L HA 0.353 4.694 4.340 0.000 0.000 0.255 356 L C 1.411 178.321 176.870 0.067 0.000 1.218 356 L CA -0.965 53.888 54.840 0.021 0.000 0.819 356 L CB 0.176 42.217 42.059 -0.030 0.000 1.119 356 L HN 0.237 nan 8.230 nan 0.000 0.485 357 R N 0.245 120.768 120.500 0.040 0.000 2.715 357 R HA -0.178 4.162 4.340 0.000 0.000 0.266 357 R C 1.009 177.395 176.300 0.143 0.000 0.981 357 R CA 0.086 56.228 56.100 0.070 0.000 1.105 357 R CB 0.390 30.703 30.300 0.022 0.000 0.953 357 R HN 0.468 nan 8.270 nan 0.000 0.432 358 K N 2.821 123.288 120.400 0.112 0.000 2.077 358 K HA -0.182 4.138 4.320 0.000 0.000 0.213 358 K C -0.766 175.892 176.600 0.097 0.000 1.051 358 K CA 2.303 58.645 56.287 0.092 0.000 0.929 358 K CB -1.034 31.501 32.500 0.059 0.000 0.715 358 K HN 0.561 nan 8.250 nan 0.000 0.451 359 P HA -0.076 nan 4.420 nan 0.000 0.217 359 P C 0.556 177.776 177.300 -0.132 0.000 1.151 359 P CA 1.080 64.149 63.100 -0.053 0.000 0.828 359 P CB 0.094 31.690 31.700 -0.174 0.000 0.788 360 F N -1.707 118.213 119.950 -0.050 0.000 2.692 360 F HA 0.297 4.824 4.527 0.000 0.000 0.303 360 F C 1.882 177.716 175.800 0.057 0.000 1.114 360 F CA -0.220 57.773 58.000 -0.012 0.000 1.361 360 F CB -0.399 38.577 39.000 -0.039 0.000 1.063 360 F HN -0.093 nan 8.300 nan 0.000 0.550 361 G N 0.087 109.003 108.800 0.193 0.000 3.371 361 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 361 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 361 G C 0.022 174.995 174.900 0.122 0.000 1.161 361 G CA 0.009 45.195 45.100 0.143 0.000 0.796 361 G HN 0.433 nan 8.290 nan 0.000 0.539 362 D N -1.798 118.681 120.400 0.131 0.000 2.497 362 D HA 0.083 4.724 4.640 0.000 0.000 0.256 362 D C 1.185 177.555 176.300 0.116 0.000 1.273 362 D CA -0.665 53.394 54.000 0.098 0.000 0.812 362 D CB -0.219 40.614 40.800 0.056 0.000 1.190 362 D HN 0.053 nan 8.370 nan 0.000 0.524 363 F N 1.677 121.613 119.950 -0.024 0.000 2.060 363 F HA 0.031 4.558 4.527 0.000 0.000 0.295 363 F C 1.661 177.407 175.800 -0.089 0.000 1.120 363 F CA 1.449 59.403 58.000 -0.077 0.000 1.205 363 F CB -0.010 38.989 39.000 -0.002 0.000 0.986 363 F HN -0.159 nan 8.300 nan 0.000 0.470 364 M N -0.191 119.318 119.600 -0.151 0.000 2.509 364 M HA 0.006 4.486 4.480 0.000 0.000 0.250 364 M C 1.802 178.084 176.300 -0.031 0.000 1.132 364 M CA 0.507 55.641 55.300 -0.277 0.000 1.080 364 M CB -0.802 31.688 32.600 -0.183 0.000 1.408 364 M HN 0.149 nan 8.290 nan 0.000 0.484 365 E N 1.202 121.470 120.200 0.113 0.000 2.051 365 E HA -0.111 4.239 4.350 0.000 0.000 0.192 365 E C -0.742 175.945 176.600 0.145 0.000 0.991 365 E CA 1.478 58.007 56.400 0.214 0.000 0.799 365 E CB -1.180 28.601 29.700 0.134 0.000 0.748 365 E HN 0.313 nan 8.360 nan 0.000 0.449 366 P HA -0.081 nan 4.420 nan 0.000 0.233 366 P C 0.826 178.117 177.300 -0.017 0.000 1.167 366 P CA 0.967 64.071 63.100 0.008 0.000 0.770 366 P CB 0.174 31.847 31.700 -0.045 0.000 0.837 367 K N -0.789 119.539 120.400 -0.120 0.000 2.167 367 K HA 0.019 4.339 4.320 0.000 0.000 0.203 367 K C 1.989 178.551 176.600 -0.063 0.000 1.052 367 K CA 0.859 57.046 56.287 -0.166 0.000 0.956 367 K CB -1.090 31.193 32.500 -0.363 0.000 0.735 367 K HN 0.178 nan 8.250 nan 0.000 0.451 368 F N 2.436 122.405 119.950 0.032 0.000 2.113 368 F HA -0.072 4.455 4.527 0.000 0.000 0.297 368 F C 2.239 178.076 175.800 0.061 0.000 1.103 368 F CA 1.193 59.219 58.000 0.044 0.000 1.248 368 F CB -0.406 38.607 39.000 0.021 0.000 0.999 368 F HN 0.112 nan 8.300 nan 0.000 0.475 369 E N -0.736 119.613 120.200 0.248 0.000 2.118 369 E HA -0.259 4.092 4.350 0.000 0.000 0.195 369 E C 2.022 178.715 176.600 0.156 0.000 0.992 369 E CA 1.534 58.034 56.400 0.167 0.000 0.804 369 E CB -0.471 29.308 29.700 0.132 0.000 0.741 369 E HN 0.445 nan 8.360 nan 0.000 0.458 370 F N 1.505 121.481 119.950 0.045 0.000 2.074 370 F HA -0.013 4.514 4.527 -0.000 0.000 0.293 370 F C 2.326 178.182 175.800 0.093 0.000 1.116 370 F CA 1.325 59.353 58.000 0.046 0.000 1.212 370 F CB -0.520 38.475 39.000 -0.009 0.000 0.998 370 F HN -0.068 nan 8.300 nan 0.000 0.471 371 A N 0.282 123.105 122.820 0.004 0.000 1.948 371 A HA -0.187 4.133 4.320 0.000 0.000 0.220 371 A C 2.289 179.853 177.584 -0.032 0.000 1.177 371 A CA 2.170 54.181 52.037 -0.044 0.000 0.636 371 A CB -1.554 17.499 19.000 0.088 0.000 0.815 371 A HN 0.350 nan 8.150 nan 0.000 0.449 372 V N -0.338 119.590 119.914 0.023 0.000 2.407 372 V HA -0.271 3.849 4.120 0.000 0.000 0.248 372 V C 2.492 178.557 176.094 -0.048 0.000 1.055 372 V CA 2.440 64.755 62.300 0.026 0.000 1.049 372 V CB -0.547 31.313 31.823 0.062 0.000 0.662 372 V HN 0.566 nan 8.190 nan 0.000 0.455 373 K N -1.190 119.144 120.400 -0.111 0.000 2.044 373 K HA -0.059 4.261 4.320 0.000 0.000 0.204 373 K C 2.094 178.557 176.600 -0.228 0.000 1.045 373 K CA 1.291 57.488 56.287 -0.151 0.000 0.951 373 K CB -0.301 32.120 32.500 -0.132 0.000 0.738 373 K HN 0.365 nan 8.250 nan 0.000 0.443 374 F N 3.164 122.768 119.950 -0.576 0.000 2.120 374 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 374 F C 1.723 177.341 175.800 -0.304 0.000 1.095 374 F CA 1.587 59.254 58.000 -0.555 0.000 1.249 374 F CB -0.179 38.312 39.000 -0.848 0.000 0.995 374 F HN 0.080 nan 8.300 nan 0.000 0.480 375 N N 0.638 119.270 118.700 -0.113 0.000 2.381 375 N HA -0.121 4.619 4.740 0.000 0.000 0.182 375 N C 2.007 177.407 175.510 -0.183 0.000 1.025 375 N CA 1.005 53.987 53.050 -0.113 0.000 0.888 375 N CB -0.576 37.914 38.487 0.004 0.000 0.965 375 N HN 0.418 nan 8.380 nan 0.000 0.438 376 A N 1.307 124.015 122.820 -0.187 0.000 1.997 376 A HA -0.125 4.195 4.320 0.000 0.000 0.221 376 A C 2.135 179.588 177.584 -0.219 0.000 1.172 376 A CA 1.044 52.981 52.037 -0.167 0.000 0.645 376 A CB -0.641 18.269 19.000 -0.150 0.000 0.813 376 A HN 0.274 nan 8.150 nan 0.000 0.454 377 L N -1.330 119.693 121.223 -0.334 0.000 2.554 377 L HA 0.040 4.380 4.340 0.000 0.000 0.226 377 L C 0.278 176.919 176.870 -0.382 0.000 1.137 377 L CA 0.262 54.870 54.840 -0.387 0.000 0.863 377 L CB -0.622 41.116 42.059 -0.534 0.000 0.985 377 L HN 0.410 nan 8.230 nan 0.000 0.451 378 E N 0.892 120.917 120.200 -0.293 0.000 2.199 378 E HA -0.218 4.132 4.350 0.000 0.000 0.208 378 E C -0.532 175.934 176.600 -0.223 0.000 1.310 378 E CA -0.074 56.205 56.400 -0.201 0.000 0.709 378 E CB -1.016 28.603 29.700 -0.134 0.000 1.127 378 E HN 0.169 nan 8.360 nan 0.000 0.354 379 L N 1.386 122.448 121.223 -0.268 0.000 2.397 379 L HA 0.174 4.514 4.340 0.000 0.000 0.271 379 L C 0.945 177.805 176.870 -0.017 0.000 1.148 379 L CA 0.345 55.077 54.840 -0.181 0.000 0.825 379 L CB 0.609 42.510 42.059 -0.263 0.000 1.117 379 L HN 0.204 nan 8.230 nan 0.000 0.456 380 D N -0.070 120.368 120.400 0.064 0.000 2.564 380 D HA 0.189 4.829 4.640 0.000 0.000 0.273 380 D C 0.399 176.717 176.300 0.029 0.000 1.192 380 D CA -0.448 53.588 54.000 0.061 0.000 1.080 380 D CB 0.396 41.232 40.800 0.061 0.000 1.160 380 D HN 0.377 nan 8.370 nan 0.000 0.607 381 D N -0.393 120.033 120.400 0.043 0.000 2.088 381 D HA -0.190 4.450 4.640 0.000 0.000 0.191 381 D C 2.139 178.324 176.300 -0.192 0.000 0.992 381 D CA 2.619 56.567 54.000 -0.086 0.000 0.831 381 D CB -0.892 40.041 40.800 0.222 0.000 0.973 381 D HN 0.525 nan 8.370 nan 0.000 0.447 382 S N 0.764 116.487 115.700 0.038 0.000 2.441 382 S HA -0.196 4.274 4.470 0.000 0.000 0.242 382 S C 1.354 175.963 174.600 0.014 0.000 1.018 382 S CA 1.363 59.588 58.200 0.041 0.000 0.988 382 S CB -0.217 62.855 63.200 -0.212 0.000 0.778 382 S HN 0.170 nan 8.310 nan 0.000 0.498 383 D N 1.336 121.744 120.400 0.012 0.000 2.216 383 D HA 0.160 4.800 4.640 0.000 0.000 0.208 383 D C 1.973 178.329 176.300 0.092 0.000 0.960 383 D CA 0.654 54.698 54.000 0.073 0.000 0.861 383 D CB -0.199 40.665 40.800 0.107 0.000 0.985 383 D HN 0.389 nan 8.370 nan 0.000 0.493 384 L N 1.093 122.324 121.223 0.014 0.000 2.156 384 L HA -0.051 4.289 4.340 0.000 0.000 0.208 384 L C 2.594 179.481 176.870 0.029 0.000 1.095 384 L CA 0.626 55.519 54.840 0.087 0.000 0.770 384 L CB -0.297 41.783 42.059 0.036 0.000 0.914 384 L HN -0.054 nan 8.230 nan 0.000 0.439 385 A N 0.655 123.336 122.820 -0.231 0.000 1.883 385 A HA -0.221 4.099 4.320 0.000 0.000 0.217 385 A C 2.183 179.910 177.584 0.238 0.000 1.186 385 A CA 1.790 53.798 52.037 -0.047 0.000 0.624 385 A CB -0.642 18.343 19.000 -0.024 0.000 0.822 385 A HN 0.366 nan 8.150 nan 0.000 0.444 386 I N -2.202 118.497 120.570 0.215 0.000 2.193 386 I HA -0.166 4.004 4.170 0.000 0.000 0.240 386 I C 2.355 178.642 176.117 0.285 0.000 1.084 386 I CA 1.446 62.896 61.300 0.250 0.000 1.365 386 I CB -0.495 37.640 38.000 0.225 0.000 1.064 386 I HN 0.404 nan 8.210 nan 0.000 0.410 387 F N 2.132 122.171 119.950 0.148 0.000 2.115 387 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 387 F C 2.242 178.135 175.800 0.155 0.000 1.092 387 F CA 1.597 59.687 58.000 0.149 0.000 1.245 387 F CB -0.381 38.713 39.000 0.157 0.000 0.995 387 F HN -0.068 nan 8.300 nan 0.000 0.481 388 I N 0.107 120.763 120.570 0.143 0.000 2.142 388 I HA -0.332 3.838 4.170 0.000 0.000 0.240 388 I C 2.763 178.915 176.117 0.059 0.000 1.078 388 I CA 1.257 62.583 61.300 0.043 0.000 1.343 388 I CB -1.097 37.038 38.000 0.224 0.000 1.046 388 I HN 0.250 nan 8.210 nan 0.000 0.405 389 A N 0.670 123.601 122.820 0.184 0.000 1.884 389 A HA -0.228 4.092 4.320 0.000 0.000 0.219 389 A C 2.418 180.025 177.584 0.037 0.000 1.197 389 A CA 2.341 54.447 52.037 0.116 0.000 0.637 389 A CB -1.254 17.832 19.000 0.145 0.000 0.827 389 A HN 0.256 nan 8.150 nan 0.000 0.450 390 V N 0.343 120.275 119.914 0.030 0.000 2.370 390 V HA -0.326 3.794 4.120 0.000 0.000 0.252 390 V C 2.374 178.419 176.094 -0.081 0.000 1.068 390 V CA 2.224 64.523 62.300 -0.002 0.000 1.061 390 V CB -0.755 31.085 31.823 0.029 0.000 0.656 390 V HN 0.592 nan 8.190 nan 0.000 0.455 391 I N -0.686 119.767 120.570 -0.196 0.000 2.439 391 I HA -0.174 3.996 4.170 0.000 0.000 0.251 391 I C 2.160 178.241 176.117 -0.060 0.000 1.139 391 I CA 1.426 62.615 61.300 -0.183 0.000 1.438 391 I CB -0.277 37.546 38.000 -0.295 0.000 1.085 391 I HN 0.282 nan 8.210 nan 0.000 0.427 392 I N 0.417 120.970 120.570 -0.030 0.000 2.233 392 I HA -0.194 3.976 4.170 0.000 0.000 0.243 392 I C 1.274 177.438 176.117 0.079 0.000 1.093 392 I CA 0.846 62.153 61.300 0.012 0.000 1.380 392 I CB -0.239 37.725 38.000 -0.061 0.000 1.067 392 I HN 0.102 nan 8.210 nan 0.000 0.413 393 L N 1.594 122.863 121.223 0.078 0.000 2.912 393 L HA 0.104 4.444 4.340 0.000 0.000 0.246 393 L C 1.747 178.655 176.870 0.063 0.000 1.371 393 L CA 0.589 55.495 54.840 0.109 0.000 1.196 393 L CB -1.380 40.743 42.059 0.106 0.000 1.596 393 L HN 0.192 nan 8.230 nan 0.000 0.429 394 S N 1.307 117.037 115.700 0.049 0.000 2.500 394 S HA -0.003 4.468 4.470 0.000 0.000 0.210 394 S C 1.628 176.240 174.600 0.020 0.000 1.101 394 S CA 2.025 60.239 58.200 0.024 0.000 1.272 394 S CB 0.130 63.340 63.200 0.018 0.000 1.071 394 S HN 0.726 nan 8.310 nan 0.000 0.397 395 G N 0.277 109.081 108.800 0.008 0.000 2.336 395 G HA2 -0.141 3.820 3.960 0.000 0.000 0.194 395 G HA3 -0.141 3.820 3.960 0.000 0.000 0.194 395 G C 0.164 175.047 174.900 -0.027 0.000 0.999 395 G CA 0.617 45.715 45.100 -0.004 0.000 0.669 395 G HN 0.646 nan 8.290 nan 0.000 0.482 396 D N 0.434 120.811 120.400 -0.038 0.000 2.463 396 D HA 0.191 4.831 4.640 0.000 0.000 0.224 396 D C 0.288 176.521 176.300 -0.111 0.000 1.174 396 D CA -0.509 53.456 54.000 -0.059 0.000 0.829 396 D CB 0.557 41.333 40.800 -0.039 0.000 0.993 396 D HN 0.155 nan 8.370 nan 0.000 0.497 397 R N 2.575 122.990 120.500 -0.142 0.000 2.438 397 R HA 0.255 4.595 4.340 0.000 0.000 0.287 397 R C -2.164 173.920 176.300 -0.361 0.000 1.077 397 R CA -1.766 54.151 56.100 -0.305 0.000 1.034 397 R CB -0.025 30.115 30.300 -0.267 0.000 0.993 397 R HN 0.182 nan 8.270 nan 0.000 0.459 398 P HA -0.008 nan 4.420 nan 0.000 0.268 398 P C 0.490 177.625 177.300 -0.275 0.000 1.204 398 P CA 0.392 63.286 63.100 -0.343 0.000 0.768 398 P CB 0.583 32.090 31.700 -0.323 0.000 0.842 399 G N 1.787 110.506 108.800 -0.135 0.000 2.143 399 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 399 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 399 G C -0.028 174.838 174.900 -0.057 0.000 0.981 399 G CA -0.260 44.799 45.100 -0.069 0.000 0.665 399 G HN 0.480 nan 8.290 nan 0.000 0.528 400 L N 0.391 121.569 121.223 -0.076 0.000 2.380 400 L HA 0.403 4.743 4.340 0.000 0.000 0.273 400 L C 1.996 178.841 176.870 -0.041 0.000 1.138 400 L CA -0.688 54.120 54.840 -0.053 0.000 0.832 400 L CB 0.847 42.871 42.059 -0.058 0.000 1.124 400 L HN 0.093 nan 8.230 nan 0.000 0.454 401 L N 1.995 123.197 121.223 -0.035 0.000 2.121 401 L HA 0.040 4.380 4.340 0.000 0.000 0.200 401 L C 0.933 177.785 176.870 -0.031 0.000 1.077 401 L CA 0.697 55.518 54.840 -0.031 0.000 0.766 401 L CB -0.175 41.867 42.059 -0.029 0.000 0.931 401 L HN 0.626 nan 8.230 nan 0.000 0.452 402 N N -0.005 118.675 118.700 -0.035 0.000 3.112 402 N HA 0.120 4.860 4.740 0.000 0.000 0.270 402 N C 0.510 176.002 175.510 -0.031 0.000 1.385 402 N CA -0.109 52.922 53.050 -0.032 0.000 0.986 402 N CB 0.793 39.259 38.487 -0.035 0.000 1.261 402 N HN -0.125 nan 8.380 nan 0.000 0.495 403 V N 1.631 121.529 119.914 -0.027 0.000 2.982 403 V HA -0.223 3.897 4.120 0.000 0.000 0.265 403 V C 2.292 178.377 176.094 -0.014 0.000 1.122 403 V CA 1.513 63.800 62.300 -0.022 0.000 1.143 403 V CB -0.646 31.164 31.823 -0.022 0.000 0.726 403 V HN 0.601 nan 8.190 nan 0.000 0.507 404 K N 1.150 121.541 120.400 -0.014 0.000 1.991 404 K HA -0.071 4.249 4.320 0.000 0.000 0.207 404 K C -0.078 176.518 176.600 -0.005 0.000 1.045 404 K CA 1.386 57.668 56.287 -0.008 0.000 0.937 404 K CB -0.987 31.508 32.500 -0.009 0.000 0.720 404 K HN 0.427 nan 8.250 nan 0.000 0.438 405 P HA -0.160 nan 4.420 nan 0.000 0.221 405 P C 1.363 178.662 177.300 -0.001 0.000 1.145 405 P CA 1.271 64.365 63.100 -0.011 0.000 0.795 405 P CB -0.036 31.648 31.700 -0.026 0.000 0.775 406 I N 0.735 121.304 120.570 -0.002 0.000 2.094 406 I HA -0.208 3.963 4.170 0.000 0.000 0.234 406 I C 2.616 178.751 176.117 0.030 0.000 1.063 406 I CA 1.518 62.828 61.300 0.017 0.000 1.328 406 I CB -0.897 37.110 38.000 0.012 0.000 1.058 406 I HN -0.071 nan 8.210 nan 0.000 0.400 407 E N 0.727 120.941 120.200 0.022 0.000 2.171 407 E HA -0.276 4.074 4.350 0.000 0.000 0.197 407 E C 1.624 178.243 176.600 0.032 0.000 0.997 407 E CA 1.568 57.984 56.400 0.028 0.000 0.810 407 E CB -0.309 29.403 29.700 0.019 0.000 0.738 407 E HN 0.495 nan 8.360 nan 0.000 0.467 408 D N 0.432 120.846 120.400 0.024 0.000 2.178 408 D HA -0.095 4.545 4.640 0.000 0.000 0.201 408 D C 1.878 178.197 176.300 0.033 0.000 0.980 408 D CA 0.819 54.833 54.000 0.024 0.000 0.842 408 D CB 0.001 40.809 40.800 0.014 0.000 0.948 408 D HN 0.210 nan 8.370 nan 0.000 0.472 409 I N -0.172 120.421 120.570 0.039 0.000 2.339 409 I HA -0.146 4.024 4.170 0.000 0.000 0.245 409 I C 2.433 178.588 176.117 0.064 0.000 1.096 409 I CA 0.446 61.777 61.300 0.051 0.000 1.408 409 I CB -0.306 37.731 38.000 0.062 0.000 1.092 409 I HN -0.037 nan 8.210 nan 0.000 0.423 410 Q N 1.385 121.225 119.800 0.066 0.000 2.096 410 Q HA -0.303 4.037 4.340 0.000 0.000 0.208 410 Q C 1.619 177.672 176.000 0.088 0.000 0.993 410 Q CA 2.510 58.358 55.803 0.075 0.000 0.862 410 Q CB -0.040 28.737 28.738 0.064 0.000 0.915 410 Q HN 0.457 nan 8.270 nan 0.000 0.416 411 D N -0.341 120.105 120.400 0.076 0.000 2.182 411 D HA -0.144 4.496 4.640 0.000 0.000 0.201 411 D C 1.326 177.672 176.300 0.077 0.000 0.986 411 D CA 1.090 55.139 54.000 0.080 0.000 0.847 411 D CB -0.264 40.571 40.800 0.059 0.000 0.942 411 D HN 0.350 nan 8.370 nan 0.000 0.467 412 N N -0.404 118.335 118.700 0.065 0.000 2.457 412 N HA -0.012 4.728 4.740 0.000 0.000 0.180 412 N C 1.403 176.960 175.510 0.077 0.000 1.050 412 N CA 0.090 53.174 53.050 0.058 0.000 0.906 412 N CB 0.223 38.737 38.487 0.045 0.000 0.968 412 N HN 0.147 nan 8.380 nan 0.000 0.445 413 L N 0.297 121.579 121.223 0.098 0.000 2.145 413 L HA 0.007 4.347 4.340 0.000 0.000 0.201 413 L C 2.188 179.156 176.870 0.165 0.000 1.075 413 L CA 0.360 55.275 54.840 0.125 0.000 0.773 413 L CB -0.345 41.787 42.059 0.123 0.000 0.936 413 L HN 0.155 nan 8.230 nan 0.000 0.451 414 L N -0.275 121.061 121.223 0.188 0.000 2.079 414 L HA -0.276 4.064 4.340 0.000 0.000 0.210 414 L C 2.672 179.662 176.870 0.199 0.000 1.081 414 L CA 1.459 56.480 54.840 0.303 0.000 0.752 414 L CB -0.441 41.809 42.059 0.319 0.000 0.896 414 L HN 0.387 nan 8.230 nan 0.000 0.433 415 Q N -0.622 119.229 119.800 0.085 0.000 2.084 415 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 415 Q C 2.419 178.408 176.000 -0.019 0.000 0.978 415 Q CA 1.639 57.431 55.803 -0.017 0.000 0.844 415 Q CB -0.223 28.515 28.738 -0.002 0.000 0.898 415 Q HN 0.568 nan 8.270 nan 0.000 0.426 416 A N 0.491 123.341 122.820 0.050 0.000 1.969 416 A HA -0.164 4.156 4.320 0.000 0.000 0.218 416 A C 1.977 179.614 177.584 0.088 0.000 1.169 416 A CA 0.915 52.989 52.037 0.063 0.000 0.635 416 A CB -0.503 18.552 19.000 0.093 0.000 0.810 416 A HN 0.325 nan 8.150 nan 0.000 0.445 417 L N 0.162 121.486 121.223 0.167 0.000 1.994 417 L HA -0.166 4.174 4.340 0.000 0.000 0.208 417 L C 2.247 179.211 176.870 0.156 0.000 1.071 417 L CA 2.335 57.336 54.840 0.268 0.000 0.745 417 L CB -0.808 41.566 42.059 0.524 0.000 0.892 417 L HN 0.517 nan 8.230 nan 0.000 0.431 418 E N -0.855 119.264 120.200 -0.136 0.000 2.048 418 E HA -0.313 4.038 4.350 0.000 0.000 0.202 418 E C 2.137 178.641 176.600 -0.160 0.000 1.021 418 E CA 1.908 58.039 56.400 -0.449 0.000 0.825 418 E CB -0.461 28.780 29.700 -0.765 0.000 0.756 418 E HN 0.387 nan 8.360 nan 0.000 0.454 419 L N 1.254 122.412 121.223 -0.109 0.000 2.083 419 L HA -0.239 4.101 4.340 0.000 0.000 0.209 419 L C 2.421 179.275 176.870 -0.026 0.000 1.083 419 L CA 1.858 56.662 54.840 -0.060 0.000 0.752 419 L CB -0.517 41.517 42.059 -0.041 0.000 0.899 419 L HN 0.067 nan 8.230 nan 0.000 0.433 420 Q N -0.227 119.576 119.800 0.005 0.000 2.020 420 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 420 Q C 2.057 178.074 176.000 0.027 0.000 0.982 420 Q CA 2.151 57.965 55.803 0.018 0.000 0.838 420 Q CB -0.590 28.185 28.738 0.062 0.000 0.899 420 Q HN 0.602 nan 8.270 nan 0.000 0.423 421 L N -0.059 121.224 121.223 0.099 0.000 2.362 421 L HA -0.092 4.248 4.340 0.000 0.000 0.219 421 L C 2.170 179.111 176.870 0.118 0.000 1.134 421 L CA 1.033 55.984 54.840 0.184 0.000 0.807 421 L CB -0.296 41.903 42.059 0.233 0.000 0.927 421 L HN 0.227 nan 8.230 nan 0.000 0.447 422 K N -0.030 120.391 120.400 0.034 0.000 2.166 422 K HA 0.042 4.362 4.320 0.000 0.000 0.201 422 K C 2.004 178.591 176.600 -0.021 0.000 1.052 422 K CA 0.654 56.945 56.287 0.008 0.000 0.969 422 K CB 0.200 32.684 32.500 -0.025 0.000 0.761 422 K HN 0.244 nan 8.250 nan 0.000 0.459 423 L N 0.448 121.643 121.223 -0.048 0.000 2.270 423 L HA -0.031 4.309 4.340 0.000 0.000 0.210 423 L C 1.791 178.582 176.870 -0.132 0.000 1.104 423 L CA 0.730 55.526 54.840 -0.073 0.000 0.804 423 L CB -0.166 41.853 42.059 -0.066 0.000 0.937 423 L HN 0.162 nan 8.230 nan 0.000 0.450 424 N N -1.186 117.384 118.700 -0.218 0.000 2.392 424 N HA -0.048 4.692 4.740 0.000 0.000 0.177 424 N C 0.430 175.509 175.510 -0.717 0.000 1.066 424 N CA 0.529 53.304 53.050 -0.459 0.000 0.895 424 N CB 0.447 38.598 38.487 -0.561 0.000 0.988 424 N HN 0.215 nan 8.380 nan 0.000 0.457 425 H N -1.573 117.480 119.070 -0.029 0.000 2.825 425 H HA 0.252 4.808 4.556 0.000 0.000 0.226 425 H C -2.008 173.307 175.328 -0.023 0.000 1.414 425 H CA -1.167 54.864 56.048 -0.030 0.000 1.198 425 H CB 1.090 30.830 29.762 -0.036 0.000 2.013 425 H HN 0.181 nan 8.280 nan 0.000 0.530 426 P HA -0.184 nan 4.420 nan 0.000 0.217 426 P C 1.497 178.812 177.300 0.025 0.000 1.151 426 P CA 1.373 64.483 63.100 0.015 0.000 0.849 426 P CB 0.542 32.237 31.700 -0.009 0.000 0.787 427 E N -1.036 119.182 120.200 0.030 0.000 2.481 427 E HA 0.043 4.393 4.350 0.000 0.000 0.195 427 E C 0.532 177.145 176.600 0.021 0.000 1.047 427 E CA 0.398 56.810 56.400 0.021 0.000 0.867 427 E CB -0.411 29.298 29.700 0.015 0.000 0.858 427 E HN 0.076 nan 8.360 nan 0.000 0.513 428 S N 1.094 116.818 115.700 0.039 0.000 2.416 428 S HA 0.138 4.608 4.470 0.000 0.000 0.287 428 S C 0.010 174.618 174.600 0.013 0.000 1.139 428 S CA -0.299 57.909 58.200 0.013 0.000 1.058 428 S CB 0.404 63.602 63.200 -0.003 0.000 0.967 428 S HN 0.073 nan 8.310 nan 0.000 0.495 429 S N 4.113 119.813 115.700 0.001 0.000 2.488 429 S HA 0.158 4.628 4.470 0.000 0.000 0.278 429 S C 0.367 174.973 174.600 0.010 0.000 1.259 429 S CA 0.009 58.213 58.200 0.007 0.000 1.061 429 S CB 0.130 63.330 63.200 0.001 0.000 0.910 429 S HN 0.857 nan 8.310 nan 0.000 0.491 430 Q N 2.391 122.210 119.800 0.032 0.000 2.435 430 Q HA -0.167 4.174 4.340 0.000 0.000 0.312 430 Q C 0.216 176.243 176.000 0.045 0.000 1.333 430 Q CA 0.715 56.550 55.803 0.053 0.000 0.883 430 Q CB -1.804 26.957 28.738 0.038 0.000 1.170 430 Q HN 0.825 nan 8.270 nan 0.000 0.443 431 L N -0.536 120.715 121.223 0.047 0.000 2.093 431 L HA 0.010 4.350 4.340 0.000 0.000 0.208 431 L C 1.534 178.428 176.870 0.039 0.000 1.085 431 L CA 2.200 57.038 54.840 -0.002 0.000 0.755 431 L CB -0.504 41.540 42.059 -0.024 0.000 0.904 431 L HN 0.575 nan 8.230 nan 0.000 0.435 432 F N 0.470 120.406 119.950 -0.024 0.000 2.065 432 F HA -0.269 4.259 4.527 0.001 0.000 0.298 432 F C 2.368 178.174 175.800 0.010 0.000 1.112 432 F CA 1.819 59.821 58.000 0.003 0.000 1.212 432 F CB -0.857 38.158 39.000 0.026 0.000 0.975 432 F HN 0.165 nan 8.300 nan 0.000 0.476 433 A N 0.192 123.048 122.820 0.060 0.000 1.865 433 A HA -0.265 4.055 4.320 0.000 0.000 0.217 433 A C 2.259 179.790 177.584 -0.088 0.000 1.191 433 A CA 2.210 54.226 52.037 -0.034 0.000 0.623 433 A CB -0.832 18.194 19.000 0.045 0.000 0.826 433 A HN 0.488 nan 8.150 nan 0.000 0.444 434 K N -0.955 119.403 120.400 -0.069 0.000 2.103 434 K HA -0.137 4.184 4.320 0.000 0.000 0.207 434 K C 1.912 178.433 176.600 -0.132 0.000 1.048 434 K CA 1.395 57.629 56.287 -0.089 0.000 0.930 434 K CB -0.372 32.068 32.500 -0.099 0.000 0.716 434 K HN 0.416 nan 8.250 nan 0.000 0.444 435 L N 1.355 122.460 121.223 -0.196 0.000 2.056 435 L HA -0.100 4.240 4.340 0.000 0.000 0.207 435 L C 1.800 178.593 176.870 -0.128 0.000 1.078 435 L CA 1.496 56.172 54.840 -0.274 0.000 0.749 435 L CB -0.387 41.458 42.059 -0.358 0.000 0.901 435 L HN 0.114 nan 8.230 nan 0.000 0.433 436 L N -0.382 120.751 121.223 -0.150 0.000 2.083 436 L HA -0.225 4.115 4.340 0.000 0.000 0.209 436 L C 2.498 179.396 176.870 0.047 0.000 1.083 436 L CA 1.511 56.327 54.840 -0.041 0.000 0.752 436 L CB -0.636 41.298 42.059 -0.208 0.000 0.899 436 L HN 0.499 nan 8.230 nan 0.000 0.433 437 Q N -0.757 119.049 119.800 0.011 0.000 2.482 437 Q HA -0.128 4.212 4.340 0.000 0.000 0.209 437 Q C 1.565 177.630 176.000 0.109 0.000 0.961 437 Q CA 0.535 56.367 55.803 0.048 0.000 0.945 437 Q CB -0.102 28.648 28.738 0.020 0.000 1.012 437 Q HN 0.143 nan 8.270 nan 0.000 0.515 438 K N 0.763 121.260 120.400 0.162 0.000 2.418 438 K HA 0.156 4.476 4.320 0.000 0.000 0.195 438 K C 1.471 178.296 176.600 0.375 0.000 1.035 438 K CA 0.694 57.161 56.287 0.300 0.000 1.003 438 K CB 0.172 32.886 32.500 0.355 0.000 0.793 438 K HN 0.279 nan 8.250 nan 0.000 0.494 439 M N -0.812 118.967 119.600 0.298 0.000 2.319 439 M HA -0.071 4.409 4.480 0.000 0.000 0.265 439 M C 1.348 177.725 176.300 0.128 0.000 1.068 439 M CA 1.191 56.624 55.300 0.221 0.000 1.118 439 M CB -0.015 32.690 32.600 0.175 0.000 1.395 439 M HN -0.082 nan 8.290 nan 0.000 0.435 440 T N 0.355 114.982 114.554 0.121 0.000 3.007 440 T HA -0.086 4.264 4.350 0.000 0.000 0.270 440 T C 1.151 175.903 174.700 0.086 0.000 1.107 440 T CA 0.968 63.117 62.100 0.081 0.000 1.118 440 T CB -0.199 68.711 68.868 0.070 0.000 0.889 440 T HN 0.415 nan 8.240 nan 0.000 0.506 441 D N 0.603 121.088 120.400 0.141 0.000 2.262 441 D HA 0.151 4.792 4.640 0.000 0.000 0.212 441 D C 2.120 178.409 176.300 -0.019 0.000 0.964 441 D CA 0.367 54.459 54.000 0.154 0.000 0.875 441 D CB 0.169 41.202 40.800 0.389 0.000 0.996 441 D HN 0.317 nan 8.370 nan 0.000 0.497 442 L N 0.769 121.950 121.223 -0.071 0.000 2.046 442 L HA -0.133 4.207 4.340 0.000 0.000 0.208 442 L C 2.625 179.419 176.870 -0.127 0.000 1.077 442 L CA 0.890 55.578 54.840 -0.254 0.000 0.747 442 L CB -0.144 41.836 42.059 -0.132 0.000 0.896 442 L HN -0.113 nan 8.230 nan 0.000 0.432 443 R N -0.404 120.071 120.500 -0.041 0.000 2.105 443 R HA -0.155 4.185 4.340 0.000 0.000 0.239 443 R C 2.388 178.666 176.300 -0.037 0.000 1.135 443 R CA 1.168 57.254 56.100 -0.023 0.000 0.967 443 R CB -0.237 30.065 30.300 0.003 0.000 0.861 443 R HN 0.288 nan 8.270 nan 0.000 0.442 444 Q N -0.277 119.500 119.800 -0.037 0.000 2.167 444 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 444 Q C 1.930 177.886 176.000 -0.072 0.000 0.970 444 Q CA 0.922 56.704 55.803 -0.034 0.000 0.855 444 Q CB 0.036 28.769 28.738 -0.008 0.000 0.911 444 Q HN 0.306 nan 8.270 nan 0.000 0.438 445 I N 0.012 120.495 120.570 -0.145 0.000 2.163 445 I HA -0.198 3.972 4.170 0.000 0.000 0.240 445 I C 2.406 178.406 176.117 -0.195 0.000 1.081 445 I CA 0.881 62.039 61.300 -0.238 0.000 1.353 445 I CB -1.317 36.411 38.000 -0.454 0.000 1.054 445 I HN -0.042 nan 8.210 nan 0.000 0.407 446 V N 0.596 120.419 119.914 -0.151 0.000 2.568 446 V HA -0.252 3.868 4.120 0.000 0.000 0.253 446 V C 2.480 178.543 176.094 -0.052 0.000 1.072 446 V CA 2.037 64.302 62.300 -0.059 0.000 1.084 446 V CB -1.253 30.573 31.823 0.006 0.000 0.676 446 V HN 0.444 nan 8.190 nan 0.000 0.469 447 T N -0.741 113.789 114.554 -0.040 0.000 2.770 447 T HA -0.146 4.204 4.350 0.000 0.000 0.258 447 T C 1.901 176.606 174.700 0.008 0.000 1.039 447 T CA 1.446 63.534 62.100 -0.021 0.000 1.143 447 T CB -0.114 68.744 68.868 -0.016 0.000 0.866 447 T HN 0.551 nan 8.240 nan 0.000 0.428 448 E N -0.119 120.083 120.200 0.003 0.000 2.204 448 E HA -0.178 4.172 4.350 0.000 0.000 0.194 448 E C 1.889 178.528 176.600 0.065 0.000 0.989 448 E CA 0.850 57.259 56.400 0.015 0.000 0.824 448 E CB -0.012 29.681 29.700 -0.011 0.000 0.756 448 E HN 0.725 nan 8.360 nan 0.000 0.477 449 H N -0.463 118.570 119.070 -0.063 0.000 2.276 449 H HA -0.109 4.448 4.556 0.000 0.000 0.301 449 H C 2.196 177.565 175.328 0.068 0.000 1.073 449 H CA 1.974 58.015 56.048 -0.012 0.000 1.311 449 H CB -0.001 29.705 29.762 -0.093 0.000 1.379 449 H HN 0.145 nan 8.280 nan 0.000 0.494 450 V N -0.245 119.859 119.914 0.316 0.000 2.688 450 V HA -0.238 3.882 4.120 0.000 0.000 0.256 450 V C 2.307 178.486 176.094 0.142 0.000 1.084 450 V CA 1.994 64.411 62.300 0.196 0.000 1.103 450 V CB -0.668 31.142 31.823 -0.021 0.000 0.688 450 V HN 0.546 nan 8.190 nan 0.000 0.480 451 Q N 0.792 120.656 119.800 0.107 0.000 1.941 451 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 451 Q C 2.273 178.298 176.000 0.041 0.000 0.982 451 Q CA 2.492 58.326 55.803 0.051 0.000 0.839 451 Q CB -0.414 28.343 28.738 0.031 0.000 0.904 451 Q HN 0.701 nan 8.270 nan 0.000 0.427 452 L N 0.933 122.181 121.223 0.042 0.000 2.089 452 L HA -0.247 4.093 4.340 0.000 0.000 0.213 452 L C 2.616 179.463 176.870 -0.039 0.000 1.079 452 L CA 0.813 55.642 54.840 -0.018 0.000 0.758 452 L CB -0.579 41.472 42.059 -0.012 0.000 0.891 452 L HN 0.267 nan 8.230 nan 0.000 0.433 453 L N 0.023 121.294 121.223 0.081 0.000 2.349 453 L HA -0.224 4.116 4.340 0.000 0.000 0.220 453 L C 2.535 179.420 176.870 0.026 0.000 1.130 453 L CA 1.745 56.653 54.840 0.114 0.000 0.791 453 L CB -0.595 41.661 42.059 0.328 0.000 0.918 453 L HN 0.480 nan 8.230 nan 0.000 0.444 454 Q N -2.424 117.378 119.800 0.004 0.000 2.107 454 Q HA -0.067 4.274 4.340 0.000 0.000 0.195 454 Q C 1.876 177.837 176.000 -0.065 0.000 0.964 454 Q CA 1.474 57.265 55.803 -0.020 0.000 0.833 454 Q CB -0.771 27.962 28.738 -0.009 0.000 0.910 454 Q HN 0.246 nan 8.270 nan 0.000 0.465 455 V N 3.123 122.987 119.914 -0.083 0.000 2.469 455 V HA -0.273 3.848 4.120 0.000 0.000 0.251 455 V C 2.582 178.568 176.094 -0.180 0.000 1.064 455 V CA 1.945 64.177 62.300 -0.114 0.000 1.066 455 V CB -1.041 30.713 31.823 -0.114 0.000 0.667 455 V HN 0.618 nan 8.190 nan 0.000 0.461 456 I N -1.537 118.877 120.570 -0.261 0.000 2.567 456 I HA -0.171 3.999 4.170 0.000 0.000 0.257 456 I C 2.144 178.111 176.117 -0.251 0.000 1.184 456 I CA 1.673 62.735 61.300 -0.397 0.000 1.451 456 I CB -0.367 37.257 38.000 -0.627 0.000 1.089 456 I HN 0.066 nan 8.210 nan 0.000 0.441 457 K N 1.575 121.881 120.400 -0.157 0.000 2.487 457 K HA 0.120 4.440 4.320 0.000 0.000 0.192 457 K C 0.814 177.367 176.600 -0.079 0.000 1.027 457 K CA 0.595 56.822 56.287 -0.100 0.000 1.054 457 K CB 0.078 32.539 32.500 -0.065 0.000 0.824 457 K HN 0.382 nan 8.250 nan 0.000 0.510 458 K N -0.875 119.471 120.400 -0.091 0.000 2.699 458 K HA 0.162 4.482 4.320 0.000 0.000 0.210 458 K C 0.084 176.645 176.600 -0.065 0.000 1.076 458 K CA 0.078 56.326 56.287 -0.065 0.000 1.109 458 K CB 1.129 33.594 32.500 -0.058 0.000 0.862 458 K HN -0.050 nan 8.250 nan 0.000 0.470 459 T N -0.437 114.072 114.554 -0.074 0.000 3.636 459 T HA -0.055 4.295 4.350 0.000 0.000 0.279 459 T C 1.222 175.908 174.700 -0.022 0.000 0.977 459 T CA -0.165 61.905 62.100 -0.050 0.000 1.139 459 T CB 0.224 69.043 68.868 -0.083 0.000 1.147 459 T HN 0.095 nan 8.240 nan 0.000 0.442 460 E N 1.944 122.117 120.200 -0.045 0.000 2.001 460 E HA -0.061 4.289 4.350 0.000 0.000 0.193 460 E C 0.971 177.588 176.600 0.027 0.000 0.994 460 E CA 2.072 58.474 56.400 0.003 0.000 0.815 460 E CB -0.712 28.971 29.700 -0.029 0.000 0.770 460 E HN 0.723 nan 8.360 nan 0.000 0.453 467 P HA -0.273 nan 4.420 nan 0.000 0.251 467 P C 1.375 178.701 177.300 0.044 0.000 0.754 467 P CA 2.563 65.707 63.100 0.074 0.000 1.051 467 P CB -0.384 31.347 31.700 0.051 0.000 0.785 468 L N -2.128 119.114 121.223 0.032 0.000 2.551 468 L HA 0.026 4.366 4.340 0.000 0.000 0.228 468 L C 2.187 179.041 176.870 -0.026 0.000 1.153 468 L CA 1.285 56.123 54.840 -0.002 0.000 0.851 468 L CB -0.806 41.249 42.059 -0.007 0.000 0.959 468 L HN 0.062 nan 8.230 nan 0.000 0.451 469 L N -1.822 119.417 121.223 0.026 0.000 2.121 469 L HA -0.089 4.251 4.340 0.000 0.000 0.200 469 L C 2.305 179.170 176.870 -0.007 0.000 1.077 469 L CA 0.729 55.574 54.840 0.007 0.000 0.766 469 L CB -0.382 41.789 42.059 0.188 0.000 0.931 469 L HN 0.251 nan 8.230 nan 0.000 0.452 470 Q N 0.097 119.946 119.800 0.080 0.000 2.325 470 Q HA -0.301 4.039 4.340 0.000 0.000 0.211 470 Q C 1.791 177.786 176.000 -0.008 0.000 0.988 470 Q CA 1.808 57.619 55.803 0.012 0.000 0.887 470 Q CB 0.201 28.885 28.738 -0.090 0.000 0.915 470 Q HN 0.317 nan 8.270 nan 0.000 0.440 471 E N 0.290 120.464 120.200 -0.043 0.000 2.033 471 E HA -0.049 4.301 4.350 0.000 0.000 0.189 471 E C 1.732 178.265 176.600 -0.113 0.000 0.979 471 E CA 0.940 57.305 56.400 -0.059 0.000 0.802 471 E CB -0.150 29.518 29.700 -0.054 0.000 0.763 471 E HN 0.429 nan 8.360 nan 0.000 0.449 472 I N 0.023 120.451 120.570 -0.237 0.000 2.423 472 I HA -0.231 3.939 4.170 0.000 0.000 0.254 472 I C 0.305 176.186 176.117 -0.393 0.000 1.151 472 I CA 0.870 61.936 61.300 -0.390 0.000 1.421 472 I CB -0.100 37.515 38.000 -0.641 0.000 1.079 472 I HN 0.099 nan 8.210 nan 0.000 0.431 473 Y N 1.401 121.705 120.300 0.006 0.000 2.806 473 Y HA 0.265 4.816 4.550 0.000 0.000 0.364 473 Y C 1.267 177.173 175.900 0.010 0.000 1.101 473 Y CA -1.255 56.850 58.100 0.008 0.000 1.256 473 Y CB -0.506 37.978 38.460 0.041 0.000 1.363 473 Y HN -0.057 nan 8.280 nan 0.000 0.592 474 K N 0.712 121.174 120.400 0.102 0.000 1.980 474 K HA -0.196 4.124 4.320 0.000 0.000 0.223 474 K C 0.259 176.910 176.600 0.084 0.000 1.052 474 K CA 2.028 58.351 56.287 0.061 0.000 0.974 474 K CB 0.127 32.643 32.500 0.027 0.000 0.734 474 K HN 0.314 nan 8.250 nan 0.000 0.447 475 D N -0.644 119.809 120.400 0.088 0.000 3.171 475 D HA 0.145 4.785 4.640 0.000 0.000 0.240 475 D C -1.192 175.179 176.300 0.117 0.000 1.432 475 D CA 0.007 54.066 54.000 0.099 0.000 0.892 475 D CB -0.127 40.711 40.800 0.062 0.000 1.499 475 D HN 0.007 nan 8.370 nan 0.000 0.597 476 L N 0.000 121.278 121.223 0.092 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 54.845 54.840 0.009 0.000 0.813 476 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502