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 2zk1_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP 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 0.000 176.598 176.600 -0.003 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 -0.001 0.000 0.812 208 S N -0.596 115.101 115.700 -0.006 0.000 2.851 208 S HA 0.348 4.819 4.470 0.001 0.000 0.227 208 S C 1.305 175.903 174.600 -0.004 0.000 0.958 208 S CA 0.390 58.585 58.200 -0.008 0.000 0.990 208 S CB 0.346 63.538 63.200 -0.013 0.000 0.790 208 S HN 0.437 nan 8.310 nan 0.000 0.509 209 A N 0.879 123.699 122.820 -0.000 0.000 2.167 209 A HA 0.177 4.497 4.320 0.001 0.000 0.208 209 A C 1.860 179.449 177.584 0.007 0.000 1.198 209 A CA 0.436 52.475 52.037 0.004 0.000 0.863 209 A CB -0.096 18.906 19.000 0.004 0.000 0.904 209 A HN 0.539 nan 8.150 nan 0.000 0.484 210 D N 0.084 120.487 120.400 0.005 0.000 2.137 210 D HA -0.093 4.547 4.640 0.001 0.000 0.202 210 D C 1.661 177.967 176.300 0.011 0.000 0.970 210 D CA 0.884 54.887 54.000 0.006 0.000 0.837 210 D CB 0.117 40.918 40.800 0.001 0.000 0.981 210 D HN 0.196 nan 8.370 nan 0.000 0.475 211 L N 1.107 122.335 121.223 0.008 0.000 2.046 211 L HA -0.077 4.264 4.340 0.001 0.000 0.208 211 L C 2.606 179.489 176.870 0.022 0.000 1.077 211 L CA 1.217 56.064 54.840 0.012 0.000 0.747 211 L CB -1.147 40.909 42.059 -0.003 0.000 0.896 211 L HN 0.075 nan 8.230 nan 0.000 0.432 212 R N -0.668 119.842 120.500 0.017 0.000 2.189 212 R HA -0.026 4.314 4.340 0.001 0.000 0.218 212 R C 2.183 178.510 176.300 0.045 0.000 1.074 212 R CA 0.988 57.102 56.100 0.023 0.000 0.991 212 R CB -0.101 30.206 30.300 0.011 0.000 0.883 212 R HN 0.336 nan 8.270 nan 0.000 0.457 213 A N 0.717 123.564 122.820 0.046 0.000 1.975 213 A HA -0.049 4.272 4.320 0.001 0.000 0.215 213 A C 1.924 179.563 177.584 0.093 0.000 1.170 213 A CA 0.433 52.509 52.037 0.064 0.000 0.656 213 A CB -0.114 18.912 19.000 0.044 0.000 0.821 213 A HN 0.241 nan 8.150 nan 0.000 0.449 214 L N -0.577 120.688 121.223 0.070 0.000 2.291 214 L HA 0.146 4.486 4.340 0.001 0.000 0.214 214 L C 2.314 179.271 176.870 0.146 0.000 1.120 214 L CA 1.803 56.692 54.840 0.082 0.000 0.799 214 L CB -0.491 41.594 42.059 0.043 0.000 0.925 214 L HN 0.271 nan 8.230 nan 0.000 0.446 215 A N -0.201 122.694 122.820 0.124 0.000 1.874 215 A HA -0.143 4.177 4.320 0.001 0.000 0.214 215 A C 2.310 180.011 177.584 0.195 0.000 1.189 215 A CA 1.483 53.602 52.037 0.138 0.000 0.615 215 A CB -0.537 18.509 19.000 0.077 0.000 0.830 215 A HN 0.405 nan 8.150 nan 0.000 0.443 216 K N -0.142 120.366 120.400 0.180 0.000 2.032 216 K HA -0.221 4.099 4.320 0.001 0.000 0.209 216 K C 2.030 178.784 176.600 0.257 0.000 1.048 216 K CA 2.083 58.503 56.287 0.222 0.000 0.927 216 K CB -0.701 31.896 32.500 0.163 0.000 0.712 216 K HN 0.656 nan 8.250 nan 0.000 0.441 217 H N 0.524 119.676 119.070 0.135 0.000 2.319 217 H HA -0.121 4.436 4.556 0.001 0.000 0.299 217 H C 1.871 177.291 175.328 0.154 0.000 1.092 217 H CA 2.260 58.377 56.048 0.114 0.000 1.302 217 H CB -0.093 29.714 29.762 0.075 0.000 1.373 217 H HN 0.222 nan 8.280 nan 0.000 0.497 218 L N -0.366 121.051 121.223 0.324 0.000 2.093 218 L HA -0.195 4.146 4.340 0.001 0.000 0.208 218 L C 2.684 179.808 176.870 0.424 0.000 1.085 218 L CA 1.238 56.295 54.840 0.361 0.000 0.755 218 L CB -0.723 41.562 42.059 0.377 0.000 0.904 218 L HN 0.251 nan 8.230 nan 0.000 0.435 219 Y N 1.305 121.734 120.300 0.214 0.000 2.200 219 Y HA -0.251 4.300 4.550 0.000 0.000 0.290 219 Y C 2.211 178.244 175.900 0.221 0.000 1.137 219 Y CA 1.489 59.706 58.100 0.195 0.000 1.163 219 Y CB -0.343 38.185 38.460 0.114 0.000 0.988 219 Y HN 0.180 nan 8.280 nan 0.000 0.518 220 D N -0.816 119.588 120.400 0.006 0.000 2.123 220 D HA -0.192 4.449 4.640 0.001 0.000 0.196 220 D C 2.433 178.675 176.300 -0.096 0.000 0.992 220 D CA 1.722 55.643 54.000 -0.131 0.000 0.833 220 D CB -0.495 40.263 40.800 -0.071 0.000 0.954 220 D HN 0.358 nan 8.370 nan 0.000 0.455 221 S N -1.143 114.549 115.700 -0.013 0.000 2.406 221 S HA -0.173 4.298 4.470 0.001 0.000 0.228 221 S C 1.986 176.737 174.600 0.253 0.000 1.020 221 S CA 0.484 58.720 58.200 0.060 0.000 0.965 221 S CB -0.378 62.828 63.200 0.011 0.000 0.798 221 S HN 0.373 nan 8.310 nan 0.000 0.488 222 Y N 1.703 122.140 120.300 0.228 0.000 2.224 222 Y HA -0.025 4.525 4.550 0.001 0.000 0.289 222 Y C 1.864 177.834 175.900 0.116 0.000 1.146 222 Y CA 1.761 59.950 58.100 0.149 0.000 1.182 222 Y CB -0.184 38.326 38.460 0.084 0.000 0.983 222 Y HN 0.268 nan 8.280 nan 0.000 0.524 223 I N 0.721 121.266 120.570 -0.042 0.000 2.439 223 I HA -0.230 3.940 4.170 0.001 0.000 0.251 223 I C 2.391 178.419 176.117 -0.149 0.000 1.139 223 I CA 1.559 62.765 61.300 -0.158 0.000 1.438 223 I CB -0.626 37.240 38.000 -0.224 0.000 1.085 223 I HN 0.290 nan 8.210 nan 0.000 0.427 224 K N 1.363 121.685 120.400 -0.131 0.000 2.057 224 K HA -0.112 4.208 4.320 0.001 0.000 0.206 224 K C 2.067 178.553 176.600 -0.190 0.000 1.050 224 K CA 1.800 58.009 56.287 -0.130 0.000 0.935 224 K CB 0.046 32.483 32.500 -0.105 0.000 0.715 224 K HN 0.098 nan 8.250 nan 0.000 0.439 225 S N -0.084 115.446 115.700 -0.283 0.000 2.436 225 S HA 0.053 4.524 4.470 0.001 0.000 0.228 225 S C -0.086 174.045 174.600 -0.781 0.000 1.014 225 S CA 0.442 58.325 58.200 -0.529 0.000 0.950 225 S CB -0.059 62.747 63.200 -0.657 0.000 0.784 225 S HN 0.171 nan 8.310 nan 0.000 0.504 226 F N 1.232 121.015 119.950 -0.278 0.000 2.427 226 F HA 0.420 4.948 4.527 0.000 0.000 0.348 226 F C -1.950 173.707 175.800 -0.240 0.000 1.125 226 F CA -2.595 55.213 58.000 -0.319 0.000 0.989 226 F CB 1.200 39.847 39.000 -0.589 0.000 1.165 226 F HN -0.123 nan 8.300 nan 0.000 0.442 227 P HA -0.134 nan 4.420 nan 0.000 0.212 227 P C 0.090 177.394 177.300 0.008 0.000 1.180 227 P CA 0.823 63.918 63.100 -0.008 0.000 0.906 227 P CB 0.355 32.057 31.700 0.003 0.000 0.782 228 L N 1.337 122.574 121.223 0.025 0.000 2.312 228 L HA 0.225 4.565 4.340 0.001 0.000 0.287 228 L C 0.454 177.334 176.870 0.016 0.000 1.091 228 L CA -0.302 54.555 54.840 0.028 0.000 0.846 228 L CB -0.766 41.316 42.059 0.037 0.000 1.219 228 L HN 0.023 nan 8.230 nan 0.000 0.439 229 T N 0.669 115.243 114.554 0.033 0.000 2.726 229 T HA 0.150 4.500 4.350 0.001 0.000 0.294 229 T C 1.097 175.867 174.700 0.116 0.000 1.013 229 T CA -0.149 62.000 62.100 0.082 0.000 0.996 229 T CB 0.780 69.737 68.868 0.149 0.000 1.016 229 T HN 0.499 nan 8.240 nan 0.000 0.529 230 K N 0.253 120.761 120.400 0.180 0.000 2.217 230 K HA 0.172 4.492 4.320 0.001 0.000 0.202 230 K C 2.149 178.815 176.600 0.110 0.000 1.051 230 K CA 1.305 57.675 56.287 0.139 0.000 0.952 230 K CB -0.910 31.682 32.500 0.152 0.000 0.736 230 K HN 0.677 nan 8.250 nan 0.000 0.453 231 A N 1.147 124.042 122.820 0.124 0.000 1.843 231 A HA -0.076 4.245 4.320 0.001 0.000 0.213 231 A C 1.882 179.512 177.584 0.078 0.000 1.202 231 A CA 1.504 53.598 52.037 0.095 0.000 0.607 231 A CB -0.442 18.625 19.000 0.111 0.000 0.847 231 A HN 0.330 nan 8.150 nan 0.000 0.445 232 K N 0.022 120.471 120.400 0.081 0.000 2.074 232 K HA -0.155 4.165 4.320 0.001 0.000 0.209 232 K C 2.246 178.884 176.600 0.063 0.000 1.048 232 K CA 1.341 57.667 56.287 0.065 0.000 0.926 232 K CB -0.393 32.143 32.500 0.061 0.000 0.713 232 K HN 0.437 nan 8.250 nan 0.000 0.444 233 A N 1.589 124.452 122.820 0.070 0.000 1.933 233 A HA -0.160 4.160 4.320 0.001 0.000 0.218 233 A C 2.092 179.719 177.584 0.071 0.000 1.175 233 A CA 1.226 53.307 52.037 0.074 0.000 0.628 233 A CB -0.267 18.779 19.000 0.076 0.000 0.814 233 A HN 0.101 nan 8.150 nan 0.000 0.444 234 R N -0.409 120.129 120.500 0.063 0.000 2.062 234 R HA -0.040 4.300 4.340 0.001 0.000 0.231 234 R C 2.518 178.841 176.300 0.038 0.000 1.136 234 R CA 1.490 57.620 56.100 0.051 0.000 0.948 234 R CB -1.425 28.901 30.300 0.044 0.000 0.845 234 R HN 0.503 nan 8.270 nan 0.000 0.430 235 A N 1.259 124.100 122.820 0.035 0.000 1.958 235 A HA -0.172 4.149 4.320 0.001 0.000 0.221 235 A C 2.298 179.892 177.584 0.016 0.000 1.178 235 A CA 1.599 53.650 52.037 0.024 0.000 0.642 235 A CB -0.663 18.354 19.000 0.028 0.000 0.816 235 A HN 0.278 nan 8.150 nan 0.000 0.453 236 I N -0.808 119.778 120.570 0.026 0.000 2.546 236 I HA -0.143 4.028 4.170 0.001 0.000 0.255 236 I C 1.532 177.643 176.117 -0.010 0.000 1.163 236 I CA 0.788 62.099 61.300 0.018 0.000 1.457 236 I CB -0.148 37.880 38.000 0.047 0.000 1.092 236 I HN 0.250 nan 8.210 nan 0.000 0.434 237 L N 0.148 121.374 121.223 0.005 0.000 2.627 237 L HA 0.000 4.340 4.340 0.001 0.000 0.232 237 L C 1.775 178.619 176.870 -0.043 0.000 1.150 237 L CA 0.530 55.356 54.840 -0.022 0.000 0.917 237 L CB -0.331 41.758 42.059 0.050 0.000 1.104 237 L HN 0.381 nan 8.230 nan 0.000 0.445 238 T N -4.315 110.218 114.554 -0.035 0.000 3.464 238 T HA 0.282 4.632 4.350 0.001 0.000 0.222 238 T C 1.132 175.810 174.700 -0.036 0.000 0.982 238 T CA 0.693 62.773 62.100 -0.033 0.000 1.132 238 T CB 0.678 69.538 68.868 -0.013 0.000 1.226 238 T HN 0.119 nan 8.240 nan 0.000 0.346 239 G N 0.815 109.602 108.800 -0.022 0.000 3.611 239 G HA2 0.179 4.140 3.960 0.001 0.000 0.207 239 G HA3 0.179 4.140 3.960 0.001 0.000 0.207 239 G C 0.468 175.362 174.900 -0.009 0.000 1.548 239 G CA 0.391 45.479 45.100 -0.020 0.000 0.855 239 G HN 0.581 nan 8.290 nan 0.000 0.804 240 K N 3.291 123.690 120.400 -0.001 0.000 3.387 240 K HA 0.110 4.431 4.320 0.001 0.000 0.300 240 K C 1.683 178.289 176.600 0.010 0.000 0.980 240 K CA 0.828 57.118 56.287 0.005 0.000 1.098 240 K CB -1.232 31.273 32.500 0.010 0.000 1.227 240 K HN 0.286 nan 8.250 nan 0.000 0.367 241 T N -3.014 111.543 114.554 0.005 0.000 3.093 241 T HA -0.137 4.213 4.350 0.001 0.000 0.270 241 T C 0.780 175.491 174.700 0.018 0.000 1.170 241 T CA 1.083 63.188 62.100 0.010 0.000 1.072 241 T CB -0.736 68.133 68.868 0.001 0.000 0.863 241 T HN 0.497 nan 8.240 nan 0.000 0.562 242 T N 0.944 115.508 114.554 0.017 0.000 6.445 242 T HA -0.249 4.102 4.350 0.001 0.000 0.280 242 T C 0.725 175.434 174.700 0.016 0.000 2.174 242 T CA 1.940 64.051 62.100 0.019 0.000 3.648 242 T CB -1.815 67.068 68.868 0.025 0.000 1.091 242 T HN 0.927 nan 8.240 nan 0.000 1.002 243 D N 0.149 120.556 120.400 0.013 0.000 1.952 243 D HA -0.180 4.460 4.640 0.001 0.000 0.175 243 D C -0.028 176.280 176.300 0.014 0.000 1.029 243 D CA 1.432 55.438 54.000 0.009 0.000 1.041 243 D CB -1.601 39.204 40.800 0.009 0.000 1.195 243 D HN 0.720 nan 8.370 nan 0.000 0.573 244 K N 2.473 122.886 120.400 0.022 0.000 2.142 244 K HA 0.544 4.864 4.320 0.001 0.000 0.250 244 K C -0.021 176.601 176.600 0.036 0.000 1.148 244 K CA -0.395 55.911 56.287 0.031 0.000 1.040 244 K CB 0.778 33.301 32.500 0.038 0.000 1.569 244 K HN 0.072 nan 8.250 nan 0.000 0.361 245 S N 3.299 119.015 115.700 0.027 0.000 2.559 245 S HA 0.056 4.526 4.470 0.001 0.000 0.282 245 S C -1.954 172.680 174.600 0.057 0.000 1.336 245 S CA -0.749 57.463 58.200 0.019 0.000 1.037 245 S CB -0.211 62.984 63.200 -0.007 0.000 0.853 245 S HN 0.497 nan 8.310 nan 0.000 0.523 246 P HA 0.305 nan 4.420 nan 0.000 0.288 246 P C -0.786 176.610 177.300 0.161 0.000 1.267 246 P CA -0.629 62.548 63.100 0.128 0.000 0.815 246 P CB 0.320 32.097 31.700 0.129 0.000 0.989 247 F N 3.965 123.978 119.950 0.106 0.000 2.502 247 F HA 0.080 4.607 4.527 0.000 0.000 0.361 247 F C 0.029 175.937 175.800 0.180 0.000 1.157 247 F CA -0.102 57.972 58.000 0.123 0.000 1.096 247 F CB -0.030 39.037 39.000 0.112 0.000 1.141 247 F HN -0.010 nan 8.300 nan 0.000 0.579 248 V N 8.451 128.253 119.914 -0.187 0.000 2.450 248 V HA -0.073 4.048 4.120 0.001 0.000 0.281 248 V C 0.455 176.581 176.094 0.053 0.000 1.019 248 V CA 0.108 62.450 62.300 0.070 0.000 1.062 248 V CB -0.088 31.774 31.823 0.066 0.000 0.979 248 V HN 0.463 nan 8.190 nan 0.000 0.477 249 I N 7.015 127.683 120.570 0.164 0.000 2.269 249 I HA 0.180 4.350 4.170 0.001 0.000 0.293 249 I C 0.783 176.815 176.117 -0.142 0.000 1.106 249 I CA 0.101 61.398 61.300 -0.005 0.000 1.248 249 I CB 0.209 38.257 38.000 0.080 0.000 1.444 249 I HN 0.732 nan 8.210 nan 0.000 0.497 250 Y N 2.858 122.989 120.300 -0.282 0.000 2.507 250 Y HA 0.418 4.968 4.550 0.000 0.000 0.263 250 Y C 0.170 175.785 175.900 -0.476 0.000 1.093 250 Y CA -0.594 57.349 58.100 -0.262 0.000 1.285 250 Y CB -0.024 38.364 38.460 -0.119 0.000 1.115 250 Y HN 0.497 nan 8.280 nan 0.000 0.533 251 D N -2.488 117.240 120.400 -1.121 0.000 2.768 251 D HA 0.142 4.782 4.640 0.001 0.000 0.327 251 D C 0.850 176.681 176.300 -0.782 0.000 1.302 251 D CA -0.714 52.789 54.000 -0.829 0.000 0.897 251 D CB 0.203 40.798 40.800 -0.342 0.000 1.420 251 D HN -0.169 nan 8.370 nan 0.000 0.494 252 M N -0.005 119.409 119.600 -0.310 0.000 2.088 252 M HA -0.128 4.353 4.480 0.001 0.000 0.256 252 M C 1.357 177.554 176.300 -0.172 0.000 1.071 252 M CA 1.914 57.133 55.300 -0.135 0.000 1.097 252 M CB -1.618 30.971 32.600 -0.020 0.000 1.315 252 M HN 0.515 nan 8.290 nan 0.000 0.406 253 N N 0.199 118.785 118.700 -0.189 0.000 2.381 253 N HA -0.089 4.651 4.740 0.001 0.000 0.182 253 N C 1.681 177.097 175.510 -0.155 0.000 1.025 253 N CA 1.525 54.496 53.050 -0.132 0.000 0.888 253 N CB -0.050 38.388 38.487 -0.081 0.000 0.965 253 N HN 0.410 nan 8.380 nan 0.000 0.438 254 S N -0.312 115.154 115.700 -0.391 0.000 2.395 254 S HA -0.039 4.431 4.470 0.001 0.000 0.225 254 S C 1.825 176.426 174.600 0.002 0.000 1.027 254 S CA 0.306 58.327 58.200 -0.298 0.000 0.965 254 S CB -0.462 62.121 63.200 -1.027 0.000 0.812 254 S HN 0.237 nan 8.310 nan 0.000 0.482 255 L N 1.391 122.523 121.223 -0.151 0.000 1.988 255 L HA 0.110 4.450 4.340 0.001 0.000 0.207 255 L C 2.473 179.396 176.870 0.088 0.000 1.071 255 L CA 2.034 56.901 54.840 0.044 0.000 0.744 255 L CB -0.998 41.109 42.059 0.080 0.000 0.893 255 L HN 0.285 nan 8.230 nan 0.000 0.433 256 M N -0.459 119.152 119.600 0.018 0.000 2.110 256 M HA -0.313 4.167 4.480 0.001 0.000 0.257 256 M C 2.381 178.663 176.300 -0.030 0.000 1.071 256 M CA 2.551 57.846 55.300 -0.007 0.000 1.096 256 M CB -0.675 31.912 32.600 -0.022 0.000 1.300 256 M HN 0.470 nan 8.290 nan 0.000 0.411 257 M N -1.006 118.590 119.600 -0.006 0.000 2.279 257 M HA -0.091 4.390 4.480 0.001 0.000 0.264 257 M C 1.861 178.041 176.300 -0.201 0.000 1.062 257 M CA 1.858 57.131 55.300 -0.044 0.000 1.099 257 M CB -0.683 31.974 32.600 0.094 0.000 1.394 257 M HN 0.462 nan 8.290 nan 0.000 0.426 258 G N 0.018 108.775 108.800 -0.073 0.000 2.446 258 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 258 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 258 G C 1.227 176.110 174.900 -0.029 0.000 1.168 258 G CA 0.930 45.975 45.100 -0.090 0.000 0.771 258 G HN 0.566 nan 8.290 nan 0.000 0.551 259 E N 0.740 120.881 120.200 -0.098 0.000 2.253 259 E HA -0.227 4.123 4.350 0.001 0.000 0.202 259 E C 1.999 178.346 176.600 -0.421 0.000 1.014 259 E CA 1.629 57.719 56.400 -0.517 0.000 0.823 259 E CB -0.010 29.445 29.700 -0.409 0.000 0.736 259 E HN 0.766 nan 8.360 nan 0.000 0.478 260 D N -1.040 119.194 120.400 -0.277 0.000 2.422 260 D HA -0.052 4.589 4.640 0.001 0.000 0.218 260 D C 1.682 177.856 176.300 -0.210 0.000 1.047 260 D CA 0.216 54.078 54.000 -0.230 0.000 0.885 260 D CB -0.136 40.557 40.800 -0.178 0.000 1.035 260 D HN -0.117 nan 8.370 nan 0.000 0.502 261 K N 1.766 121.997 120.400 -0.282 0.000 1.980 261 K HA 0.044 4.364 4.320 0.001 0.000 0.208 261 K C 1.920 178.415 176.600 -0.174 0.000 1.043 261 K CA 1.629 57.745 56.287 -0.285 0.000 0.938 261 K CB -0.606 31.542 32.500 -0.587 0.000 0.724 261 K HN 0.323 nan 8.250 nan 0.000 0.438 262 I N -0.432 120.051 120.570 -0.145 0.000 3.001 262 I HA 0.035 4.206 4.170 0.001 0.000 0.268 262 I C 0.591 176.734 176.117 0.043 0.000 1.267 262 I CA 0.321 61.640 61.300 0.032 0.000 1.472 262 I CB -0.725 37.381 38.000 0.176 0.000 1.089 262 I HN 0.219 nan 8.210 nan 0.000 0.468 263 K N 2.831 123.181 120.400 -0.082 0.000 3.415 263 K HA -0.227 4.094 4.320 0.001 0.000 0.271 263 K C 0.092 176.572 176.600 -0.200 0.000 0.876 263 K CA 0.432 56.598 56.287 -0.201 0.000 0.670 263 K CB -1.349 31.042 32.500 -0.182 0.000 1.510 263 K HN 0.682 nan 8.250 nan 0.000 0.455 264 F N -0.000 119.849 119.950 -0.168 0.000 2.798 264 F HA 0.185 4.712 4.527 0.001 0.000 0.324 264 F C 0.223 175.874 175.800 -0.249 0.000 1.210 264 F CA -0.597 57.308 58.000 -0.159 0.000 1.379 264 F CB -0.019 38.951 39.000 -0.049 0.000 1.368 264 F HN -0.065 nan 8.300 nan 0.000 0.565 265 K N 0.811 120.917 120.400 -0.491 0.000 3.277 265 K HA 0.049 4.370 4.320 0.001 0.000 0.280 265 K C 0.288 176.627 176.600 -0.434 0.000 1.182 265 K CA -0.043 55.963 56.287 -0.468 0.000 1.219 265 K CB -0.377 31.891 32.500 -0.386 0.000 1.373 265 K HN 0.564 nan 8.250 nan 0.000 0.392 266 H N 0.087 118.982 119.070 -0.291 0.000 2.481 266 H HA 0.060 4.616 4.556 0.001 0.000 0.291 266 H C 1.875 176.723 175.328 -0.800 0.000 1.009 266 H CA 0.473 56.253 56.048 -0.448 0.000 1.282 266 H CB 0.466 29.961 29.762 -0.446 0.000 1.457 266 H HN 0.272 nan 8.280 nan 0.000 0.525 267 I N 1.468 121.665 120.570 -0.622 0.000 2.364 267 I HA -0.144 4.027 4.170 0.001 0.000 0.241 267 I C 2.034 178.016 176.117 -0.225 0.000 1.082 267 I CA 1.838 62.840 61.300 -0.498 0.000 1.401 267 I CB -0.461 37.426 38.000 -0.188 0.000 1.126 267 I HN 0.151 nan 8.210 nan 0.000 0.429 268 T N -0.677 113.750 114.554 -0.213 0.000 3.025 268 T HA 0.028 4.378 4.350 0.001 0.000 0.270 268 T C -0.642 173.946 174.700 -0.186 0.000 1.126 268 T CA 0.315 62.286 62.100 -0.215 0.000 1.105 268 T CB -1.651 66.977 68.868 -0.400 0.000 0.884 268 T HN 0.306 nan 8.240 nan 0.000 0.522 269 P HA 0.011 nan 4.420 nan 0.000 0.202 269 P C 0.216 177.464 177.300 -0.087 0.000 1.149 269 P CA 0.514 63.535 63.100 -0.133 0.000 0.931 269 P CB -0.640 30.994 31.700 -0.110 0.000 0.762 270 L N -0.977 120.209 121.223 -0.062 0.000 4.393 270 L HA -0.222 4.118 4.340 0.001 0.000 0.539 270 L C 0.958 177.808 176.870 -0.034 0.000 1.009 270 L CA 0.759 55.573 54.840 -0.042 0.000 0.545 270 L CB -2.151 39.882 42.059 -0.043 0.000 0.724 270 L HN 0.184 nan 8.230 nan 0.000 1.058 271 Q N 3.206 122.991 119.800 -0.024 0.000 1.406 271 Q HA -0.082 4.259 4.340 0.001 0.000 0.606 271 Q C 0.390 176.392 176.000 0.005 0.000 0.922 271 Q CA 1.083 56.877 55.803 -0.015 0.000 0.902 271 Q CB -0.131 28.600 28.738 -0.012 0.000 0.946 271 Q HN 0.904 nan 8.270 nan 0.000 0.350 272 E N 2.076 122.285 120.200 0.016 0.000 2.863 272 E HA -0.279 4.072 4.350 0.001 0.000 0.227 272 E C 0.111 176.754 176.600 0.070 0.000 1.166 272 E CA 0.896 57.318 56.400 0.037 0.000 0.925 272 E CB -0.648 29.077 29.700 0.042 0.000 1.064 272 E HN 0.547 nan 8.360 nan 0.000 0.477 273 Q N 0.636 120.473 119.800 0.061 0.000 7.781 273 Q HA -0.123 4.217 4.340 0.001 0.000 0.364 273 Q C 0.056 176.089 176.000 0.056 0.000 0.930 273 Q CA 0.142 55.999 55.803 0.090 0.000 0.562 273 Q CB -0.967 27.874 28.738 0.172 0.000 0.256 273 Q HN 0.438 nan 8.270 nan 0.000 0.880 274 S N 1.887 117.612 115.700 0.041 0.000 3.064 274 S HA 0.116 4.587 4.470 0.001 0.000 0.291 274 S C 0.025 174.626 174.600 0.002 0.000 0.958 274 S CA 0.498 58.709 58.200 0.018 0.000 1.775 274 S CB -0.526 62.670 63.200 -0.007 0.000 1.466 274 S HN 0.396 nan 8.310 nan 0.000 0.636 275 K N 1.388 121.791 120.400 0.005 0.000 2.788 275 K HA 0.103 4.424 4.320 0.001 0.000 0.190 275 K C -0.219 176.372 176.600 -0.015 0.000 1.143 275 K CA -0.187 56.096 56.287 -0.006 0.000 1.099 275 K CB 0.510 33.009 32.500 -0.002 0.000 0.767 275 K HN 0.692 nan 8.250 nan 0.000 0.466 276 E N 0.838 121.025 120.200 -0.021 0.000 3.844 276 E HA 0.025 4.375 4.350 0.001 0.000 0.260 276 E C 0.586 177.140 176.600 -0.077 0.000 1.163 276 E CA -0.329 56.041 56.400 -0.051 0.000 1.261 276 E CB -0.351 29.312 29.700 -0.061 0.000 1.261 276 E HN -0.086 nan 8.360 nan 0.000 0.399 277 V N 2.538 122.426 119.914 -0.043 0.000 2.003 277 V HA -0.538 3.583 4.120 0.001 0.000 0.152 277 V C 2.141 178.200 176.094 -0.058 0.000 0.897 277 V CA 4.363 66.649 62.300 -0.025 0.000 2.060 277 V CB -1.358 30.462 31.823 -0.006 0.000 0.878 277 V HN 0.742 nan 8.190 nan 0.000 0.409 278 A N -1.180 121.536 122.820 -0.174 0.000 2.104 278 A HA -0.258 4.062 4.320 0.001 0.000 0.223 278 A C 1.890 179.342 177.584 -0.221 0.000 1.164 278 A CA 2.780 54.639 52.037 -0.297 0.000 0.659 278 A CB -0.716 17.876 19.000 -0.680 0.000 0.808 278 A HN 0.796 nan 8.150 nan 0.000 0.465 279 I N -1.190 119.272 120.570 -0.181 0.000 2.333 279 I HA -0.068 4.103 4.170 0.001 0.000 0.246 279 I C 2.398 178.618 176.117 0.171 0.000 1.106 279 I CA 1.186 62.530 61.300 0.073 0.000 1.411 279 I CB -0.372 37.648 38.000 0.033 0.000 1.082 279 I HN 0.296 nan 8.210 nan 0.000 0.420 280 R N 0.105 120.660 120.500 0.092 0.000 2.193 280 R HA -0.085 4.255 4.340 0.001 0.000 0.229 280 R C 2.155 178.537 176.300 0.138 0.000 1.110 280 R CA 1.131 57.292 56.100 0.102 0.000 0.988 280 R CB -0.112 30.228 30.300 0.066 0.000 0.871 280 R HN 0.341 nan 8.270 nan 0.000 0.458 281 I N -0.569 120.092 120.570 0.150 0.000 2.235 281 I HA -0.232 3.938 4.170 0.001 0.000 0.241 281 I C 2.001 178.201 176.117 0.139 0.000 1.085 281 I CA 0.707 62.097 61.300 0.150 0.000 1.378 281 I CB -0.371 37.703 38.000 0.124 0.000 1.076 281 I HN 0.113 nan 8.210 nan 0.000 0.415 282 F N 2.228 122.238 119.950 0.100 0.000 2.065 282 F HA -0.313 4.214 4.527 0.001 0.000 0.298 282 F C 2.629 178.447 175.800 0.030 0.000 1.112 282 F CA 1.855 59.881 58.000 0.043 0.000 1.212 282 F CB -0.640 38.409 39.000 0.082 0.000 0.975 282 F HN 0.066 nan 8.300 nan 0.000 0.476 283 Q N -0.075 119.740 119.800 0.025 0.000 2.197 283 Q HA -0.249 4.092 4.340 0.001 0.000 0.211 283 Q C 2.452 178.364 176.000 -0.147 0.000 0.993 283 Q CA 1.622 57.377 55.803 -0.079 0.000 0.883 283 Q CB -0.948 27.829 28.738 0.064 0.000 0.916 283 Q HN 0.657 nan 8.270 nan 0.000 0.418 284 G N 0.456 109.225 108.800 -0.051 0.000 2.414 284 G HA2 -0.315 3.646 3.960 0.001 0.000 0.215 284 G HA3 -0.315 3.646 3.960 0.001 0.000 0.215 284 G C 1.628 176.494 174.900 -0.057 0.000 1.188 284 G CA 0.835 45.938 45.100 0.006 0.000 0.783 284 G HN 0.562 nan 8.290 nan 0.000 0.537 285 C N 0.341 119.550 119.300 -0.152 0.000 2.398 285 C HA -0.117 4.343 4.460 0.001 0.000 0.279 285 C C 2.714 177.564 174.990 -0.233 0.000 1.250 285 C CA 1.856 60.767 59.018 -0.178 0.000 1.786 285 C CB -1.116 26.513 27.740 -0.184 0.000 2.018 285 C HN 0.552 nan 8.230 nan 0.000 0.494 286 Q N -1.088 118.477 119.800 -0.392 0.000 2.049 286 Q HA -0.060 4.280 4.340 0.001 0.000 0.198 286 Q C 2.049 177.921 176.000 -0.213 0.000 0.971 286 Q CA 1.746 57.316 55.803 -0.387 0.000 0.833 286 Q CB -0.431 27.918 28.738 -0.648 0.000 0.896 286 Q HN 0.822 nan 8.270 nan 0.000 0.434 287 F N 1.678 121.461 119.950 -0.277 0.000 2.095 287 F HA -0.265 4.262 4.527 0.001 0.000 0.298 287 F C 2.404 178.192 175.800 -0.019 0.000 1.104 287 F CA 1.718 59.669 58.000 -0.081 0.000 1.232 287 F CB 0.035 39.023 39.000 -0.019 0.000 0.987 287 F HN -0.085 nan 8.300 nan 0.000 0.475 288 R N 0.995 121.600 120.500 0.175 0.000 2.115 288 R HA -0.112 4.229 4.340 0.001 0.000 0.230 288 R C 2.299 178.578 176.300 -0.036 0.000 1.111 288 R CA 1.824 57.971 56.100 0.078 0.000 0.976 288 R CB -1.267 29.086 30.300 0.089 0.000 0.870 288 R HN 0.444 nan 8.270 nan 0.000 0.445 289 S N -0.977 114.687 115.700 -0.060 0.000 2.383 289 S HA -0.066 4.405 4.470 0.001 0.000 0.227 289 S C 1.987 176.543 174.600 -0.073 0.000 1.026 289 S CA 1.131 59.290 58.200 -0.069 0.000 0.981 289 S CB -0.577 62.580 63.200 -0.071 0.000 0.818 289 S HN 0.087 nan 8.310 nan 0.000 0.472 290 V N 2.275 122.137 119.914 -0.087 0.000 2.515 290 V HA -0.124 3.997 4.120 0.001 0.000 0.250 290 V C 2.744 178.750 176.094 -0.147 0.000 1.058 290 V CA 1.978 64.223 62.300 -0.091 0.000 1.064 290 V CB -0.786 31.001 31.823 -0.060 0.000 0.675 290 V HN 0.559 nan 8.190 nan 0.000 0.461 291 E N 0.385 120.469 120.200 -0.193 0.000 2.047 291 E HA -0.172 4.178 4.350 0.001 0.000 0.191 291 E C 2.395 178.944 176.600 -0.086 0.000 0.987 291 E CA 1.268 57.570 56.400 -0.163 0.000 0.799 291 E CB -0.332 29.285 29.700 -0.140 0.000 0.752 291 E HN 0.582 nan 8.360 nan 0.000 0.449 292 A N 1.179 123.971 122.820 -0.047 0.000 1.883 292 A HA -0.170 4.151 4.320 0.001 0.000 0.217 292 A C 2.506 180.096 177.584 0.010 0.000 1.186 292 A CA 1.319 53.364 52.037 0.014 0.000 0.624 292 A CB -0.831 18.180 19.000 0.018 0.000 0.822 292 A HN 0.131 nan 8.150 nan 0.000 0.444 293 V N 0.076 119.970 119.914 -0.032 0.000 2.568 293 V HA -0.242 3.878 4.120 0.001 0.000 0.253 293 V C 2.521 178.590 176.094 -0.041 0.000 1.072 293 V CA 2.015 64.293 62.300 -0.038 0.000 1.084 293 V CB -0.627 31.160 31.823 -0.060 0.000 0.676 293 V HN 0.559 nan 8.190 nan 0.000 0.469 294 Q N -0.712 119.050 119.800 -0.063 0.000 2.354 294 Q HA -0.028 4.312 4.340 0.001 0.000 0.203 294 Q C 2.111 178.049 176.000 -0.104 0.000 0.933 294 Q CA 0.702 56.459 55.803 -0.078 0.000 0.901 294 Q CB 0.118 28.802 28.738 -0.091 0.000 1.007 294 Q HN 0.729 nan 8.270 nan 0.000 0.495 295 E N 0.211 120.344 120.200 -0.113 0.000 2.112 295 E HA -0.058 4.292 4.350 0.001 0.000 0.190 295 E C 1.805 178.250 176.600 -0.258 0.000 0.979 295 E CA 0.384 56.637 56.400 -0.246 0.000 0.814 295 E CB 0.197 29.758 29.700 -0.232 0.000 0.762 295 E HN 0.194 nan 8.360 nan 0.000 0.460 296 I N 1.231 121.797 120.570 -0.007 0.000 2.202 296 I HA -0.179 3.991 4.170 0.001 0.000 0.242 296 I C 2.351 178.486 176.117 0.030 0.000 1.091 296 I CA 1.335 62.715 61.300 0.133 0.000 1.368 296 I CB -1.685 36.398 38.000 0.138 0.000 1.058 296 I HN 0.041 nan 8.210 nan 0.000 0.410 297 T N 0.653 115.187 114.554 -0.034 0.000 2.699 297 T HA -0.244 4.106 4.350 0.001 0.000 0.268 297 T C 1.886 176.522 174.700 -0.106 0.000 1.036 297 T CA 1.835 63.891 62.100 -0.073 0.000 1.147 297 T CB -0.169 68.673 68.868 -0.044 0.000 0.862 297 T HN 0.419 nan 8.240 nan 0.000 0.446 298 E N -0.566 119.573 120.200 -0.103 0.000 2.047 298 E HA -0.155 4.195 4.350 0.001 0.000 0.191 298 E C 2.048 178.583 176.600 -0.108 0.000 0.987 298 E CA 0.925 57.257 56.400 -0.112 0.000 0.799 298 E CB -0.211 29.405 29.700 -0.140 0.000 0.752 298 E HN 0.606 nan 8.360 nan 0.000 0.449 299 Y N 1.159 121.321 120.300 -0.230 0.000 2.097 299 Y HA -0.266 4.284 4.550 0.001 0.000 0.282 299 Y C 2.109 177.933 175.900 -0.127 0.000 1.152 299 Y CA 1.848 59.857 58.100 -0.152 0.000 1.136 299 Y CB -0.850 37.582 38.460 -0.047 0.000 0.975 299 Y HN 0.122 nan 8.280 nan 0.000 0.498 300 A N 0.768 123.441 122.820 -0.245 0.000 1.896 300 A HA -0.315 4.005 4.320 0.001 0.000 0.220 300 A C 2.151 179.346 177.584 -0.648 0.000 1.206 300 A CA 2.489 54.169 52.037 -0.594 0.000 0.647 300 A CB -0.823 17.717 19.000 -0.767 0.000 0.828 300 A HN 0.579 nan 8.150 nan 0.000 0.455 301 K N 0.223 120.394 120.400 -0.383 0.000 2.574 301 K HA 0.016 4.337 4.320 0.001 0.000 0.193 301 K C 1.390 177.948 176.600 -0.070 0.000 1.035 301 K CA 0.922 57.142 56.287 -0.112 0.000 0.982 301 K CB -0.083 32.404 32.500 -0.021 0.000 0.795 301 K HN 0.472 nan 8.250 nan 0.000 0.491 302 S N 0.571 116.159 115.700 -0.186 0.000 2.503 302 S HA 0.169 4.639 4.470 0.001 0.000 0.215 302 S C 0.705 175.286 174.600 -0.031 0.000 1.003 302 S CA -0.192 57.947 58.200 -0.101 0.000 0.910 302 S CB 0.246 63.322 63.200 -0.207 0.000 0.790 302 S HN 0.167 nan 8.310 nan 0.000 0.514 303 I N 3.752 124.220 120.570 -0.170 0.000 2.517 303 I HA 0.150 4.321 4.170 0.001 0.000 0.285 303 I C -2.623 173.525 176.117 0.051 0.000 1.106 303 I CA -2.175 59.085 61.300 -0.067 0.000 1.402 303 I CB 0.261 38.203 38.000 -0.096 0.000 1.399 303 I HN -0.148 nan 8.210 nan 0.000 0.535 304 P HA -0.002 nan 4.420 nan 0.000 0.258 304 P C 0.861 178.183 177.300 0.037 0.000 1.187 304 P CA 0.842 63.935 63.100 -0.010 0.000 0.767 304 P CB 0.500 32.147 31.700 -0.089 0.000 0.770 305 G N 2.783 111.610 108.800 0.045 0.000 2.254 305 G HA2 -0.360 3.600 3.960 0.001 0.000 0.225 305 G HA3 -0.360 3.600 3.960 0.001 0.000 0.225 305 G C 0.842 175.764 174.900 0.037 0.000 1.003 305 G CA 0.101 45.220 45.100 0.032 0.000 0.622 305 G HN 0.475 nan 8.290 nan 0.000 0.507 306 F N 2.003 121.943 119.950 -0.017 0.000 2.046 306 F HA -0.007 4.520 4.527 0.000 0.000 0.297 306 F C 2.660 178.455 175.800 -0.009 0.000 1.123 306 F CA 2.789 60.782 58.000 -0.012 0.000 1.199 306 F CB -0.361 38.626 39.000 -0.021 0.000 0.972 306 F HN 0.089 nan 8.300 nan 0.000 0.474 307 V N 0.295 120.299 119.914 0.150 0.000 3.026 307 V HA -0.288 3.832 4.120 0.001 0.000 0.265 307 V C 1.427 177.496 176.094 -0.042 0.000 1.121 307 V CA 2.063 64.402 62.300 0.066 0.000 1.142 307 V CB -1.238 30.652 31.823 0.112 0.000 0.730 307 V HN 0.418 nan 8.190 nan 0.000 0.503 308 N N -0.865 117.798 118.700 -0.063 0.000 2.353 308 N HA 0.206 4.946 4.740 0.001 0.000 0.185 308 N C 0.500 175.948 175.510 -0.103 0.000 1.098 308 N CA -0.230 52.782 53.050 -0.063 0.000 0.872 308 N CB 0.227 38.692 38.487 -0.036 0.000 0.970 308 N HN 0.383 nan 8.380 nan 0.000 0.467 309 L N 0.443 121.555 121.223 -0.186 0.000 2.476 309 L HA 0.064 4.405 4.340 0.001 0.000 0.255 309 L C 0.655 177.427 176.870 -0.164 0.000 1.218 309 L CA -0.499 54.220 54.840 -0.201 0.000 0.819 309 L CB 0.224 42.080 42.059 -0.338 0.000 1.119 309 L HN 0.141 nan 8.230 nan 0.000 0.485 310 D N 0.809 121.133 120.400 -0.127 0.000 2.450 310 D HA -0.039 4.602 4.640 0.001 0.000 0.247 310 D C 1.087 177.327 176.300 -0.100 0.000 1.162 310 D CA -0.183 53.763 54.000 -0.089 0.000 0.879 310 D CB 0.975 41.737 40.800 -0.063 0.000 1.163 310 D HN 0.261 nan 8.370 nan 0.000 0.472 311 L N 4.618 125.798 121.223 -0.071 0.000 2.010 311 L HA -0.298 4.042 4.340 0.001 0.000 0.219 311 L C 1.864 178.710 176.870 -0.039 0.000 1.077 311 L CA 1.887 56.695 54.840 -0.054 0.000 0.773 311 L CB -1.705 40.339 42.059 -0.025 0.000 0.892 311 L HN 0.553 nan 8.230 nan 0.000 0.436 312 N N -0.024 118.661 118.700 -0.025 0.000 2.061 312 N HA -0.205 4.535 4.740 0.001 0.000 0.193 312 N C 1.426 176.936 175.510 0.000 0.000 1.030 312 N CA 1.641 54.688 53.050 -0.004 0.000 0.856 312 N CB -0.202 38.285 38.487 -0.000 0.000 1.023 312 N HN 0.389 nan 8.380 nan 0.000 0.424 313 D N 0.516 120.897 120.400 -0.032 0.000 2.144 313 D HA -0.128 4.512 4.640 0.001 0.000 0.199 313 D C 1.904 178.182 176.300 -0.037 0.000 0.984 313 D CA 0.899 54.880 54.000 -0.032 0.000 0.834 313 D CB -0.306 40.451 40.800 -0.072 0.000 0.955 313 D HN 0.410 nan 8.370 nan 0.000 0.465 314 Q N 0.205 119.929 119.800 -0.127 0.000 2.061 314 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 314 Q C 2.402 178.505 176.000 0.171 0.000 0.984 314 Q CA 1.053 56.791 55.803 -0.109 0.000 0.846 314 Q CB -0.066 28.554 28.738 -0.196 0.000 0.902 314 Q HN 0.163 nan 8.270 nan 0.000 0.421 315 V N 0.530 120.501 119.914 0.096 0.000 2.255 315 V HA -0.289 3.831 4.120 0.001 0.000 0.247 315 V C 2.236 178.402 176.094 0.119 0.000 1.051 315 V CA 2.273 64.634 62.300 0.102 0.000 1.018 315 V CB -1.005 30.854 31.823 0.060 0.000 0.641 315 V HN 0.440 nan 8.190 nan 0.000 0.445 316 T N 0.475 115.100 114.554 0.118 0.000 2.720 316 T HA -0.162 4.189 4.350 0.001 0.000 0.268 316 T C 1.883 176.727 174.700 0.240 0.000 1.037 316 T CA 1.671 63.879 62.100 0.180 0.000 1.144 316 T CB -0.334 68.626 68.868 0.153 0.000 0.864 316 T HN 0.291 nan 8.240 nan 0.000 0.444 317 L N 0.002 121.348 121.223 0.204 0.000 2.056 317 L HA -0.065 4.276 4.340 0.001 0.000 0.207 317 L C 2.401 179.408 176.870 0.229 0.000 1.078 317 L CA 0.649 55.627 54.840 0.229 0.000 0.749 317 L CB -0.493 41.728 42.059 0.270 0.000 0.901 317 L HN 0.213 nan 8.230 nan 0.000 0.433 318 L N 0.173 121.532 121.223 0.227 0.000 2.005 318 L HA -0.209 4.131 4.340 0.001 0.000 0.207 318 L C 2.571 179.500 176.870 0.100 0.000 1.072 318 L CA 1.723 56.650 54.840 0.146 0.000 0.744 318 L CB -0.881 41.261 42.059 0.137 0.000 0.895 318 L HN 0.147 nan 8.230 nan 0.000 0.433 319 K N -1.217 119.231 120.400 0.080 0.000 2.034 319 K HA -0.253 4.068 4.320 0.001 0.000 0.214 319 K C 2.040 178.606 176.600 -0.056 0.000 1.051 319 K CA 2.029 58.303 56.287 -0.021 0.000 0.931 319 K CB -0.393 32.052 32.500 -0.091 0.000 0.715 319 K HN 0.287 nan 8.250 nan 0.000 0.446 320 Y N -1.419 118.937 120.300 0.093 0.000 2.511 320 Y HA 0.141 4.691 4.550 0.001 0.000 0.279 320 Y C 1.885 177.836 175.900 0.085 0.000 1.157 320 Y CA 0.553 58.704 58.100 0.084 0.000 1.300 320 Y CB 0.779 39.265 38.460 0.044 0.000 1.052 320 Y HN 0.245 nan 8.280 nan 0.000 0.529 321 G N -1.170 107.749 108.800 0.197 0.000 3.062 321 G HA2 0.021 3.981 3.960 0.001 0.000 0.228 321 G HA3 0.021 3.981 3.960 0.001 0.000 0.228 321 G C 1.405 176.348 174.900 0.073 0.000 1.094 321 G CA 0.593 45.766 45.100 0.122 0.000 0.782 321 G HN 0.264 nan 8.290 nan 0.000 0.541 322 V N -1.556 118.390 119.914 0.053 0.000 2.515 322 V HA -0.097 4.023 4.120 0.001 0.000 0.250 322 V C 2.247 178.298 176.094 -0.072 0.000 1.058 322 V CA 1.916 64.195 62.300 -0.036 0.000 1.064 322 V CB -1.076 30.676 31.823 -0.118 0.000 0.675 322 V HN 0.316 nan 8.190 nan 0.000 0.461 323 H N 1.042 120.125 119.070 0.021 0.000 2.326 323 H HA 0.003 4.559 4.556 0.001 0.000 0.301 323 H C 2.377 177.688 175.328 -0.028 0.000 1.081 323 H CA 1.932 58.000 56.048 0.034 0.000 1.334 323 H CB -0.237 29.511 29.762 -0.024 0.000 1.385 323 H HN 0.480 nan 8.280 nan 0.000 0.504 324 E N 0.243 120.452 120.200 0.015 0.000 2.118 324 E HA -0.145 4.205 4.350 0.001 0.000 0.195 324 E C 1.830 178.392 176.600 -0.064 0.000 0.992 324 E CA 1.138 57.470 56.400 -0.112 0.000 0.804 324 E CB -0.032 29.598 29.700 -0.116 0.000 0.741 324 E HN 0.485 nan 8.360 nan 0.000 0.458 325 I N 0.450 121.003 120.570 -0.028 0.000 2.617 325 I HA -0.168 4.002 4.170 0.001 0.000 0.256 325 I C 2.072 178.188 176.117 -0.002 0.000 1.167 325 I CA 0.622 61.901 61.300 -0.034 0.000 1.469 325 I CB -0.009 37.981 38.000 -0.017 0.000 1.098 325 I HN 0.119 nan 8.210 nan 0.000 0.436 326 I N -0.344 120.252 120.570 0.043 0.000 2.439 326 I HA -0.268 3.902 4.170 0.001 0.000 0.251 326 I C 2.229 178.355 176.117 0.016 0.000 1.139 326 I CA 1.530 62.840 61.300 0.018 0.000 1.438 326 I CB -0.277 37.719 38.000 -0.007 0.000 1.085 326 I HN 0.182 nan 8.210 nan 0.000 0.427 327 Y N 0.778 121.008 120.300 -0.117 0.000 2.220 327 Y HA -0.195 4.356 4.550 0.000 0.000 0.291 327 Y C 2.867 178.741 175.900 -0.043 0.000 1.129 327 Y CA 1.340 59.373 58.100 -0.113 0.000 1.161 327 Y CB -0.481 37.841 38.460 -0.230 0.000 0.997 327 Y HN 0.061 nan 8.280 nan 0.000 0.522 328 T N 0.329 114.929 114.554 0.077 0.000 2.720 328 T HA -0.236 4.114 4.350 0.001 0.000 0.268 328 T C 1.710 176.449 174.700 0.065 0.000 1.037 328 T CA 1.798 63.891 62.100 -0.012 0.000 1.144 328 T CB -0.300 68.583 68.868 0.026 0.000 0.864 328 T HN 0.323 nan 8.240 nan 0.000 0.444 329 M N 0.012 119.626 119.600 0.023 0.000 2.447 329 M HA 0.190 4.671 4.480 0.001 0.000 0.264 329 M C 2.039 178.333 176.300 -0.010 0.000 1.095 329 M CA 0.444 55.743 55.300 -0.002 0.000 1.125 329 M CB -0.235 32.288 32.600 -0.130 0.000 1.389 329 M HN 0.122 nan 8.290 nan 0.000 0.459 330 L N 0.925 122.124 121.223 -0.038 0.000 2.201 330 L HA -0.005 4.336 4.340 0.001 0.000 0.212 330 L C 2.462 179.300 176.870 -0.053 0.000 1.105 330 L CA 1.557 56.344 54.840 -0.088 0.000 0.775 330 L CB -0.568 41.373 42.059 -0.195 0.000 0.913 330 L HN 0.197 nan 8.230 nan 0.000 0.440 331 A N -1.757 121.074 122.820 0.020 0.000 1.929 331 A HA -0.128 4.192 4.320 0.001 0.000 0.216 331 A C 2.366 180.002 177.584 0.088 0.000 1.176 331 A CA 1.576 53.646 52.037 0.055 0.000 0.628 331 A CB -0.760 18.326 19.000 0.144 0.000 0.816 331 A HN 0.455 nan 8.150 nan 0.000 0.444 332 S N -0.580 115.187 115.700 0.112 0.000 2.419 332 S HA -0.081 4.390 4.470 0.001 0.000 0.235 332 S C 0.949 175.593 174.600 0.072 0.000 1.019 332 S CA 1.188 59.450 58.200 0.103 0.000 0.982 332 S CB -0.196 63.068 63.200 0.106 0.000 0.789 332 S HN 0.365 nan 8.310 nan 0.000 0.490 333 L N 0.896 122.146 121.223 0.045 0.000 2.872 333 L HA 0.456 4.796 4.340 0.001 0.000 0.245 333 L C 0.064 176.966 176.870 0.054 0.000 1.211 333 L CA 0.147 55.016 54.840 0.049 0.000 1.013 333 L CB -0.487 41.588 42.059 0.027 0.000 1.326 333 L HN 0.347 nan 8.230 nan 0.000 0.525 334 M N -1.884 117.745 119.600 0.048 0.000 2.575 334 M HA 0.538 5.018 4.480 0.001 0.000 0.284 334 M C -1.260 175.123 176.300 0.138 0.000 1.253 334 M CA -0.658 54.684 55.300 0.070 0.000 0.861 334 M CB 2.423 34.948 32.600 -0.125 0.000 1.733 334 M HN 0.102 nan 8.290 nan 0.000 0.462 335 N N -0.124 118.729 118.700 0.255 0.000 2.761 335 N HA 0.422 5.162 4.740 0.001 0.000 0.283 335 N C -0.234 175.467 175.510 0.318 0.000 1.377 335 N CA -1.000 52.193 53.050 0.238 0.000 0.791 335 N CB 1.745 40.365 38.487 0.222 0.000 1.540 335 N HN 0.923 nan 8.380 nan 0.000 0.539 336 K N -0.513 120.019 120.400 0.220 0.000 2.228 336 K HA -0.189 4.132 4.320 0.001 0.000 0.205 336 K C -0.075 176.599 176.600 0.124 0.000 1.045 336 K CA 1.848 58.246 56.287 0.185 0.000 0.931 336 K CB -0.264 32.298 32.500 0.103 0.000 0.727 336 K HN 0.512 nan 8.250 nan 0.000 0.458 337 D N 0.261 120.759 120.400 0.164 0.000 2.449 337 D HA 0.152 4.793 4.640 0.001 0.000 0.210 337 D C 0.766 177.155 176.300 0.149 0.000 1.094 337 D CA 0.504 54.566 54.000 0.103 0.000 0.846 337 D CB 1.196 42.091 40.800 0.159 0.000 1.003 337 D HN 0.405 nan 8.370 nan 0.000 0.504 338 G N 0.216 109.208 108.800 0.320 0.000 2.550 338 G HA2 0.445 4.405 3.960 0.001 0.000 0.293 338 G HA3 0.445 4.405 3.960 0.001 0.000 0.293 338 G C -2.060 172.871 174.900 0.052 0.000 1.402 338 G CA -0.466 44.596 45.100 -0.063 0.000 0.784 338 G HN 0.005 nan 8.290 nan 0.000 0.482 339 V N 0.068 119.762 119.914 -0.368 0.000 2.733 339 V HA 0.639 4.760 4.120 0.001 0.000 0.306 339 V C -1.101 174.920 176.094 -0.121 0.000 1.084 339 V CA -0.859 61.372 62.300 -0.116 0.000 0.905 339 V CB 1.498 33.263 31.823 -0.095 0.000 1.010 339 V HN 0.735 nan 8.190 nan 0.000 0.424 340 L N 7.324 128.595 121.223 0.080 0.000 2.453 340 L HA 0.458 4.798 4.340 0.001 0.000 0.272 340 L C 0.137 177.027 176.870 0.033 0.000 1.182 340 L CA 0.772 55.690 54.840 0.131 0.000 0.858 340 L CB 0.639 42.787 42.059 0.149 0.000 1.120 340 L HN 0.738 nan 8.230 nan 0.000 0.474 341 I N -0.310 120.276 120.570 0.027 0.000 3.002 341 I HA 0.736 4.906 4.170 0.001 0.000 0.310 341 I C 0.191 176.299 176.117 -0.015 0.000 1.087 341 I CA -1.050 60.225 61.300 -0.041 0.000 1.017 341 I CB 1.852 39.769 38.000 -0.139 0.000 1.226 341 I HN 0.645 nan 8.210 nan 0.000 0.443 342 S N 1.088 116.770 115.700 -0.030 0.000 4.026 342 S HA -0.217 4.253 4.470 0.001 0.000 0.305 342 S C 0.547 175.193 174.600 0.076 0.000 0.787 342 S CA 1.099 59.324 58.200 0.041 0.000 1.314 342 S CB -1.500 61.731 63.200 0.052 0.000 1.849 342 S HN 1.196 nan 8.310 nan 0.000 0.444 343 E N 1.443 121.691 120.200 0.079 0.000 3.812 343 E HA -0.262 4.089 4.350 0.001 0.000 0.321 343 E C 1.387 178.030 176.600 0.072 0.000 0.674 343 E CA 2.885 59.331 56.400 0.076 0.000 1.113 343 E CB -1.631 28.122 29.700 0.089 0.000 1.602 343 E HN 2.384 nan 8.360 nan 0.000 0.440 344 G N -1.227 107.620 108.800 0.078 0.000 2.184 344 G HA2 -0.353 3.607 3.960 0.001 0.000 0.206 344 G HA3 -0.353 3.607 3.960 0.001 0.000 0.206 344 G C 0.718 175.683 174.900 0.108 0.000 0.995 344 G CA 0.470 45.624 45.100 0.090 0.000 0.651 344 G HN 0.318 nan 8.290 nan 0.000 0.511 345 Q N 0.118 119.982 119.800 0.108 0.000 2.050 345 Q HA 0.180 4.521 4.340 0.001 0.000 0.202 345 Q C 2.017 178.121 176.000 0.173 0.000 0.980 345 Q CA 1.408 57.288 55.803 0.127 0.000 0.840 345 Q CB -0.084 28.726 28.738 0.120 0.000 0.898 345 Q HN 0.631 nan 8.270 nan 0.000 0.424 346 G N -0.727 108.173 108.800 0.166 0.000 2.568 346 G HA2 0.448 4.408 3.960 0.001 0.000 0.293 346 G HA3 0.448 4.408 3.960 0.001 0.000 0.293 346 G C -1.358 173.711 174.900 0.281 0.000 1.347 346 G CA -0.456 44.780 45.100 0.226 0.000 1.039 346 G HN 0.195 nan 8.290 nan 0.000 0.523 347 F N -0.382 119.630 119.950 0.102 0.000 2.881 347 F HA 0.496 5.023 4.527 0.000 0.000 0.348 347 F C -0.747 175.125 175.800 0.121 0.000 1.240 347 F CA -0.844 57.212 58.000 0.095 0.000 1.130 347 F CB 1.413 40.461 39.000 0.079 0.000 1.417 347 F HN 0.434 nan 8.300 nan 0.000 0.585 348 M N 5.048 124.444 119.600 -0.340 0.000 2.264 348 M HA 0.374 4.854 4.480 0.001 0.000 0.352 348 M C -0.001 176.066 176.300 -0.388 0.000 1.173 348 M CA -0.211 54.997 55.300 -0.153 0.000 1.075 348 M CB 1.607 34.222 32.600 0.025 0.000 1.621 348 M HN 0.735 nan 8.290 nan 0.000 0.457 349 T N 2.906 117.418 114.554 -0.069 0.000 2.898 349 T HA 0.120 4.470 4.350 0.001 0.000 0.301 349 T C 1.112 175.795 174.700 -0.028 0.000 1.049 349 T CA -0.032 62.056 62.100 -0.021 0.000 1.095 349 T CB 0.845 69.828 68.868 0.192 0.000 0.976 349 T HN 0.769 nan 8.240 nan 0.000 0.539 350 R N 1.536 121.925 120.500 -0.185 0.000 2.062 350 R HA -0.048 4.293 4.340 0.001 0.000 0.229 350 R C 1.968 178.114 176.300 -0.256 0.000 1.128 350 R CA 1.178 56.966 56.100 -0.519 0.000 0.960 350 R CB -0.035 29.696 30.300 -0.948 0.000 0.855 350 R HN 0.564 nan 8.270 nan 0.000 0.432 351 E N 0.134 120.270 120.200 -0.106 0.000 2.153 351 E HA -0.194 4.156 4.350 0.001 0.000 0.194 351 E C 1.599 178.240 176.600 0.068 0.000 0.988 351 E CA 0.863 57.252 56.400 -0.017 0.000 0.811 351 E CB -0.239 29.477 29.700 0.028 0.000 0.746 351 E HN 0.316 nan 8.360 nan 0.000 0.466 352 F N 1.080 121.017 119.950 -0.022 0.000 2.293 352 F HA -0.098 4.429 4.527 0.000 0.000 0.300 352 F C 1.911 177.719 175.800 0.012 0.000 1.086 352 F CA 0.810 58.812 58.000 0.003 0.000 1.375 352 F CB -0.283 38.723 39.000 0.010 0.000 1.045 352 F HN -0.077 nan 8.300 nan 0.000 0.516 353 L N 0.114 121.194 121.223 -0.238 0.000 2.072 353 L HA -0.162 4.178 4.340 0.001 0.000 0.205 353 L C 2.487 179.279 176.870 -0.129 0.000 1.079 353 L CA 1.319 56.014 54.840 -0.242 0.000 0.752 353 L CB -0.679 41.373 42.059 -0.011 0.000 0.906 353 L HN -0.050 nan 8.230 nan 0.000 0.436 354 K N -0.560 119.799 120.400 -0.067 0.000 2.148 354 K HA -0.125 4.195 4.320 0.001 0.000 0.204 354 K C 2.368 178.952 176.600 -0.027 0.000 1.050 354 K CA 1.283 57.561 56.287 -0.015 0.000 0.942 354 K CB -0.179 32.315 32.500 -0.009 0.000 0.724 354 K HN 0.171 nan 8.250 nan 0.000 0.446 355 S N 1.157 116.825 115.700 -0.054 0.000 2.402 355 S HA -0.113 4.357 4.470 0.001 0.000 0.233 355 S C 0.934 175.494 174.600 -0.066 0.000 1.030 355 S CA 0.548 58.734 58.200 -0.023 0.000 1.003 355 S CB -0.356 62.883 63.200 0.066 0.000 0.813 355 S HN 0.141 nan 8.310 nan 0.000 0.477 356 L N 2.620 123.753 121.223 -0.151 0.000 2.499 356 L HA 0.056 4.396 4.340 0.001 0.000 0.281 356 L C 1.983 178.834 176.870 -0.031 0.000 1.234 356 L CA -0.472 54.293 54.840 -0.124 0.000 0.839 356 L CB 0.171 42.171 42.059 -0.098 0.000 1.104 356 L HN 0.405 nan 8.230 nan 0.000 0.500 357 R N 3.176 123.647 120.500 -0.049 0.000 1.967 357 R HA 0.068 4.409 4.340 0.001 0.000 0.184 357 R C 1.402 177.743 176.300 0.069 0.000 1.350 357 R CA 0.257 56.354 56.100 -0.004 0.000 1.232 357 R CB -0.599 29.676 30.300 -0.042 0.000 0.813 357 R HN 0.461 nan 8.270 nan 0.000 0.512 358 K N 0.791 121.241 120.400 0.083 0.000 2.551 358 K HA -0.164 4.157 4.320 0.001 0.000 0.222 358 K C -0.870 175.855 176.600 0.208 0.000 0.687 358 K CA 1.823 58.203 56.287 0.155 0.000 0.875 358 K CB -0.908 31.695 32.500 0.172 0.000 0.332 358 K HN 0.221 nan 8.250 nan 0.000 1.022 359 P HA 0.034 nan 4.420 nan 0.000 0.240 359 P C 0.575 177.931 177.300 0.093 0.000 1.190 359 P CA 0.898 64.052 63.100 0.091 0.000 0.781 359 P CB 0.111 31.776 31.700 -0.058 0.000 0.931 360 F N 0.345 120.262 119.950 -0.056 0.000 2.134 360 F HA -0.070 4.457 4.527 0.001 0.000 0.299 360 F C 2.654 178.456 175.800 0.003 0.000 1.097 360 F CA 1.122 59.064 58.000 -0.097 0.000 1.264 360 F CB -1.636 37.267 39.000 -0.161 0.000 1.001 360 F HN -0.039 nan 8.300 nan 0.000 0.479 361 G N -0.343 108.577 108.800 0.200 0.000 2.732 361 G HA2 -0.311 3.649 3.960 0.001 0.000 0.222 361 G HA3 -0.311 3.649 3.960 0.001 0.000 0.222 361 G C -0.156 174.819 174.900 0.125 0.000 1.203 361 G CA 1.611 46.777 45.100 0.110 0.000 0.780 361 G HN 0.278 nan 8.290 nan 0.000 0.621 362 D N -1.714 118.776 120.400 0.150 0.000 2.381 362 D HA 0.600 5.241 4.640 0.001 0.000 0.235 362 D C -0.257 176.192 176.300 0.249 0.000 1.068 362 D CA -0.549 53.548 54.000 0.162 0.000 0.832 362 D CB 1.494 42.358 40.800 0.107 0.000 1.101 362 D HN 0.112 nan 8.370 nan 0.000 0.515 363 F N 1.686 121.680 119.950 0.075 0.000 2.531 363 F HA 0.042 4.569 4.527 0.001 0.000 0.410 363 F C 0.530 176.398 175.800 0.113 0.000 0.829 363 F CA 0.007 58.050 58.000 0.071 0.000 0.913 363 F CB 0.232 39.241 39.000 0.015 0.000 1.106 363 F HN 0.212 nan 8.300 nan 0.000 0.594 364 M N 0.220 120.054 119.600 0.390 0.000 2.534 364 M HA 0.146 4.626 4.480 0.001 0.000 0.263 364 M C 1.719 178.247 176.300 0.380 0.000 1.152 364 M CA 0.870 56.365 55.300 0.326 0.000 1.145 364 M CB -0.575 32.249 32.600 0.373 0.000 1.333 364 M HN 0.114 nan 8.290 nan 0.000 0.477 365 E N 0.952 121.357 120.200 0.342 0.000 2.209 365 E HA -0.107 4.243 4.350 0.001 0.000 0.196 365 E C -1.052 175.701 176.600 0.255 0.000 0.993 365 E CA 1.405 57.994 56.400 0.316 0.000 0.819 365 E CB -1.022 28.779 29.700 0.169 0.000 0.745 365 E HN 0.249 nan 8.360 nan 0.000 0.477 366 P HA -0.132 nan 4.420 nan 0.000 0.214 366 P C 0.698 178.110 177.300 0.186 0.000 1.162 366 P CA 1.696 64.880 63.100 0.141 0.000 0.879 366 P CB 0.035 31.781 31.700 0.076 0.000 0.786 367 K N -1.599 118.895 120.400 0.157 0.000 2.147 367 K HA -0.106 4.214 4.320 0.001 0.000 0.205 367 K C 1.902 178.551 176.600 0.080 0.000 1.049 367 K CA 1.164 57.534 56.287 0.138 0.000 0.936 367 K CB -0.690 31.772 32.500 -0.063 0.000 0.722 367 K HN 0.064 nan 8.250 nan 0.000 0.446 368 F N 1.938 121.952 119.950 0.107 0.000 2.171 368 F HA -0.144 4.383 4.527 0.001 0.000 0.300 368 F C 2.127 177.971 175.800 0.074 0.000 1.090 368 F CA 1.373 59.418 58.000 0.074 0.000 1.293 368 F CB -0.109 38.925 39.000 0.056 0.000 1.013 368 F HN 0.080 nan 8.300 nan 0.000 0.486 369 E N -0.877 119.482 120.200 0.266 0.000 2.072 369 E HA -0.229 4.122 4.350 0.001 0.000 0.191 369 E C 2.045 178.743 176.600 0.163 0.000 0.985 369 E CA 1.221 57.733 56.400 0.186 0.000 0.801 369 E CB -0.414 29.387 29.700 0.167 0.000 0.750 369 E HN 0.419 nan 8.360 nan 0.000 0.452 370 F N 1.610 121.614 119.950 0.091 0.000 2.186 370 F HA -0.052 4.476 4.527 0.000 0.000 0.299 370 F C 2.096 177.962 175.800 0.110 0.000 1.090 370 F CA 1.124 59.173 58.000 0.082 0.000 1.307 370 F CB -0.322 38.712 39.000 0.056 0.000 1.019 370 F HN -0.085 nan 8.300 nan 0.000 0.489 371 A N 0.336 123.022 122.820 -0.223 0.000 1.877 371 A HA -0.118 4.202 4.320 0.001 0.000 0.216 371 A C 2.327 179.816 177.584 -0.157 0.000 1.186 371 A CA 2.181 54.069 52.037 -0.250 0.000 0.620 371 A CB -1.425 17.515 19.000 -0.100 0.000 0.822 371 A HN 0.262 nan 8.150 nan 0.000 0.443 372 V N 0.414 120.300 119.914 -0.046 0.000 2.219 372 V HA -0.360 3.760 4.120 0.001 0.000 0.248 372 V C 2.477 178.532 176.094 -0.066 0.000 1.053 372 V CA 2.546 64.837 62.300 -0.014 0.000 1.009 372 V CB -0.917 30.930 31.823 0.040 0.000 0.636 372 V HN 0.556 nan 8.190 nan 0.000 0.445 373 K N -0.851 119.506 120.400 -0.071 0.000 2.034 373 K HA -0.257 4.064 4.320 0.001 0.000 0.214 373 K C 2.118 178.649 176.600 -0.114 0.000 1.051 373 K CA 2.277 58.525 56.287 -0.066 0.000 0.931 373 K CB -0.489 32.006 32.500 -0.008 0.000 0.715 373 K HN 0.424 nan 8.250 nan 0.000 0.446 374 F N 2.585 122.274 119.950 -0.435 0.000 2.134 374 F HA -0.160 4.367 4.527 0.000 0.000 0.299 374 F C 1.751 177.392 175.800 -0.266 0.000 1.097 374 F CA 1.396 59.135 58.000 -0.435 0.000 1.264 374 F CB -0.146 38.338 39.000 -0.860 0.000 1.001 374 F HN 0.052 nan 8.300 nan 0.000 0.479 375 N N 0.446 119.018 118.700 -0.213 0.000 2.457 375 N HA -0.022 4.718 4.740 0.001 0.000 0.180 375 N C 1.909 177.293 175.510 -0.210 0.000 1.050 375 N CA 0.900 53.817 53.050 -0.221 0.000 0.906 375 N CB -0.386 38.057 38.487 -0.072 0.000 0.968 375 N HN 0.372 nan 8.380 nan 0.000 0.445 376 A N 0.979 123.690 122.820 -0.181 0.000 2.070 376 A HA -0.043 4.277 4.320 0.001 0.000 0.220 376 A C 2.172 179.644 177.584 -0.186 0.000 1.159 376 A CA 0.694 52.647 52.037 -0.140 0.000 0.656 376 A CB -0.508 18.430 19.000 -0.103 0.000 0.800 376 A HN 0.218 nan 8.150 nan 0.000 0.453 377 L N -0.940 120.108 121.223 -0.291 0.000 2.376 377 L HA -0.066 4.275 4.340 0.001 0.000 0.219 377 L C 0.190 176.867 176.870 -0.322 0.000 1.133 377 L CA 0.607 55.243 54.840 -0.340 0.000 0.816 377 L CB -0.657 41.107 42.059 -0.491 0.000 0.933 377 L HN 0.491 nan 8.230 nan 0.000 0.449 378 E N 0.842 120.883 120.200 -0.266 0.000 2.252 378 E HA -0.212 4.139 4.350 0.001 0.000 0.218 378 E C -0.426 176.090 176.600 -0.140 0.000 1.253 378 E CA 0.043 56.346 56.400 -0.162 0.000 0.705 378 E CB -1.868 27.782 29.700 -0.082 0.000 1.172 378 E HN 0.454 nan 8.360 nan 0.000 0.369 379 L N 1.221 122.307 121.223 -0.229 0.000 2.375 379 L HA 0.351 4.691 4.340 0.001 0.000 0.271 379 L C 0.840 177.680 176.870 -0.050 0.000 1.107 379 L CA -0.397 54.352 54.840 -0.152 0.000 0.806 379 L CB 0.578 42.471 42.059 -0.276 0.000 1.146 379 L HN 0.150 nan 8.230 nan 0.000 0.447 380 D N -1.446 118.955 120.400 0.001 0.000 2.449 380 D HA 0.252 4.893 4.640 0.001 0.000 0.250 380 D C 0.050 176.329 176.300 -0.034 0.000 1.050 380 D CA -0.703 53.294 54.000 -0.004 0.000 1.024 380 D CB 0.863 41.654 40.800 -0.014 0.000 1.218 380 D HN 0.445 nan 8.370 nan 0.000 0.566 381 D N -0.450 119.956 120.400 0.010 0.000 2.149 381 D HA -0.240 4.400 4.640 0.001 0.000 0.194 381 D C 1.678 177.859 176.300 -0.198 0.000 1.001 381 D CA 1.555 55.516 54.000 -0.065 0.000 0.849 381 D CB -0.194 40.833 40.800 0.379 0.000 0.939 381 D HN 0.230 nan 8.370 nan 0.000 0.449 382 S N -0.256 115.320 115.700 -0.207 0.000 2.374 382 S HA -0.192 4.278 4.470 0.001 0.000 0.227 382 S C 1.355 175.871 174.600 -0.140 0.000 1.037 382 S CA 1.456 59.447 58.200 -0.347 0.000 1.024 382 S CB -0.236 62.698 63.200 -0.444 0.000 0.861 382 S HN 0.246 nan 8.310 nan 0.000 0.456 383 D N 0.609 120.954 120.400 -0.091 0.000 2.194 383 D HA 0.046 4.686 4.640 0.001 0.000 0.204 383 D C 1.932 178.246 176.300 0.022 0.000 0.964 383 D CA 0.576 54.569 54.000 -0.012 0.000 0.846 383 D CB -0.279 40.526 40.800 0.009 0.000 0.962 383 D HN 0.362 nan 8.370 nan 0.000 0.490 384 L N 0.986 122.171 121.223 -0.063 0.000 2.109 384 L HA -0.070 4.270 4.340 0.001 0.000 0.207 384 L C 2.580 179.387 176.870 -0.104 0.000 1.086 384 L CA 0.787 55.626 54.840 -0.002 0.000 0.760 384 L CB -0.345 41.656 42.059 -0.096 0.000 0.910 384 L HN -0.047 nan 8.230 nan 0.000 0.437 385 A N 0.589 123.189 122.820 -0.367 0.000 1.883 385 A HA -0.220 4.101 4.320 0.001 0.000 0.217 385 A C 2.192 179.891 177.584 0.192 0.000 1.186 385 A CA 1.836 53.767 52.037 -0.177 0.000 0.624 385 A CB -0.698 18.297 19.000 -0.009 0.000 0.822 385 A HN 0.371 nan 8.150 nan 0.000 0.444 386 I N -2.077 118.604 120.570 0.185 0.000 2.286 386 I HA -0.167 4.003 4.170 0.001 0.000 0.245 386 I C 2.305 178.592 176.117 0.283 0.000 1.104 386 I CA 1.217 62.660 61.300 0.238 0.000 1.397 386 I CB -0.356 37.758 38.000 0.189 0.000 1.072 386 I HN 0.404 nan 8.210 nan 0.000 0.417 387 F N 1.690 121.710 119.950 0.116 0.000 2.202 387 F HA -0.217 4.310 4.527 0.000 0.000 0.301 387 F C 2.221 178.107 175.800 0.144 0.000 1.082 387 F CA 1.442 59.524 58.000 0.136 0.000 1.313 387 F CB -0.161 38.920 39.000 0.135 0.000 1.024 387 F HN -0.067 nan 8.300 nan 0.000 0.495 388 I N 0.250 120.833 120.570 0.021 0.000 2.500 388 I HA -0.133 4.037 4.170 0.001 0.000 0.252 388 I C 2.643 178.821 176.117 0.102 0.000 1.142 388 I CA 1.232 62.500 61.300 -0.054 0.000 1.451 388 I CB -1.904 36.116 38.000 0.033 0.000 1.093 388 I HN 0.206 nan 8.210 nan 0.000 0.430 389 A N 0.560 123.525 122.820 0.242 0.000 1.972 389 A HA -0.110 4.210 4.320 0.001 0.000 0.219 389 A C 2.514 180.169 177.584 0.118 0.000 1.169 389 A CA 1.345 53.508 52.037 0.210 0.000 0.635 389 A CB -0.706 18.424 19.000 0.218 0.000 0.810 389 A HN 0.234 nan 8.150 nan 0.000 0.446 390 V N 0.596 120.565 119.914 0.091 0.000 2.307 390 V HA -0.211 3.910 4.120 0.001 0.000 0.245 390 V C 2.407 178.509 176.094 0.013 0.000 1.045 390 V CA 1.645 63.992 62.300 0.077 0.000 1.024 390 V CB -0.606 31.296 31.823 0.132 0.000 0.651 390 V HN 0.515 nan 8.190 nan 0.000 0.449 391 I N 0.025 120.536 120.570 -0.099 0.000 2.264 391 I HA -0.244 3.926 4.170 0.001 0.000 0.248 391 I C 2.310 178.419 176.117 -0.012 0.000 1.111 391 I CA 1.929 63.159 61.300 -0.117 0.000 1.382 391 I CB -1.079 36.768 38.000 -0.255 0.000 1.060 391 I HN 0.286 nan 8.210 nan 0.000 0.418 392 I N 0.031 120.619 120.570 0.030 0.000 2.233 392 I HA -0.193 3.978 4.170 0.001 0.000 0.243 392 I C 1.307 177.505 176.117 0.136 0.000 1.093 392 I CA 0.652 62.005 61.300 0.089 0.000 1.380 392 I CB -0.236 37.808 38.000 0.074 0.000 1.067 392 I HN 0.058 nan 8.210 nan 0.000 0.413 393 L N 2.104 123.402 121.223 0.125 0.000 2.912 393 L HA 0.128 4.469 4.340 0.001 0.000 0.246 393 L C 0.112 177.030 176.870 0.081 0.000 1.371 393 L CA 0.668 55.583 54.840 0.125 0.000 1.196 393 L CB -1.493 40.639 42.059 0.122 0.000 1.596 393 L HN 0.090 nan 8.230 nan 0.000 0.429 394 S N -0.067 115.674 115.700 0.069 0.000 2.422 394 S HA 0.361 4.831 4.470 0.001 0.000 0.298 394 S C 1.345 175.959 174.600 0.024 0.000 1.118 394 S CA -0.414 57.809 58.200 0.038 0.000 1.083 394 S CB 1.640 64.854 63.200 0.023 0.000 0.971 394 S HN 0.577 nan 8.310 nan 0.000 0.478 395 G N 1.579 110.387 108.800 0.013 0.000 2.848 395 G HA2 -0.042 3.918 3.960 0.001 0.000 0.208 395 G HA3 -0.042 3.918 3.960 0.001 0.000 0.208 395 G C 0.583 175.468 174.900 -0.025 0.000 1.152 395 G CA -0.081 45.018 45.100 -0.002 0.000 0.789 395 G HN 0.803 nan 8.290 nan 0.000 0.531 396 D N 0.020 120.398 120.400 -0.038 0.000 2.388 396 D HA 0.076 4.716 4.640 0.001 0.000 0.221 396 D C 0.143 176.370 176.300 -0.121 0.000 1.133 396 D CA -0.466 53.495 54.000 -0.067 0.000 0.831 396 D CB 0.559 41.325 40.800 -0.058 0.000 0.962 396 D HN -0.058 nan 8.370 nan 0.000 0.502 397 R N 2.555 122.982 120.500 -0.123 0.000 2.389 397 R HA 0.269 4.610 4.340 0.001 0.000 0.295 397 R C -2.124 174.006 176.300 -0.284 0.000 1.075 397 R CA -1.763 54.192 56.100 -0.243 0.000 1.005 397 R CB 0.115 30.355 30.300 -0.100 0.000 0.987 397 R HN 0.187 nan 8.270 nan 0.000 0.452 398 P HA -0.005 nan 4.420 nan 0.000 0.269 398 P C 0.605 177.824 177.300 -0.135 0.000 1.215 398 P CA 0.300 63.223 63.100 -0.295 0.000 0.780 398 P CB 0.564 32.057 31.700 -0.344 0.000 0.898 399 G N 0.748 109.516 108.800 -0.054 0.000 2.212 399 G HA2 -0.266 3.694 3.960 0.001 0.000 0.266 399 G HA3 -0.266 3.694 3.960 0.001 0.000 0.266 399 G C 0.282 175.183 174.900 0.003 0.000 0.978 399 G CA 0.069 45.170 45.100 0.002 0.000 0.632 399 G HN 0.487 nan 8.290 nan 0.000 0.537 400 L N -0.172 121.042 121.223 -0.015 0.000 2.499 400 L HA 0.211 4.551 4.340 0.001 0.000 0.281 400 L C 1.962 178.825 176.870 -0.013 0.000 1.234 400 L CA 0.191 55.025 54.840 -0.009 0.000 0.839 400 L CB 0.457 42.505 42.059 -0.019 0.000 1.104 400 L HN 0.137 nan 8.230 nan 0.000 0.500 401 L N 1.105 122.320 121.223 -0.014 0.000 2.642 401 L HA 0.195 4.535 4.340 0.001 0.000 0.233 401 L C 0.457 177.315 176.870 -0.020 0.000 1.077 401 L CA 0.257 55.087 54.840 -0.015 0.000 0.879 401 L CB 0.213 42.264 42.059 -0.014 0.000 1.151 401 L HN 0.601 nan 8.230 nan 0.000 0.495 402 N N -0.278 118.408 118.700 -0.024 0.000 2.675 402 N HA 0.150 4.891 4.740 0.001 0.000 0.254 402 N C 0.362 175.857 175.510 -0.024 0.000 1.224 402 N CA 0.011 53.045 53.050 -0.025 0.000 0.777 402 N CB 1.528 39.996 38.487 -0.031 0.000 1.256 402 N HN -0.245 nan 8.380 nan 0.000 0.531 403 V N 2.448 122.351 119.914 -0.019 0.000 2.515 403 V HA -0.134 3.986 4.120 0.001 0.000 0.250 403 V C 2.455 178.543 176.094 -0.009 0.000 1.058 403 V CA 1.345 63.637 62.300 -0.014 0.000 1.064 403 V CB -0.274 31.541 31.823 -0.013 0.000 0.675 403 V HN 0.558 nan 8.190 nan 0.000 0.461 404 K N 0.353 120.747 120.400 -0.010 0.000 2.020 404 K HA -0.216 4.104 4.320 0.001 0.000 0.212 404 K C -0.131 176.467 176.600 -0.005 0.000 1.050 404 K CA 2.180 58.464 56.287 -0.006 0.000 0.929 404 K CB -1.113 31.383 32.500 -0.007 0.000 0.714 404 K HN 0.408 nan 8.250 nan 0.000 0.443 405 P HA -0.167 nan 4.420 nan 0.000 0.214 405 P C 1.307 178.605 177.300 -0.005 0.000 1.163 405 P CA 1.445 64.537 63.100 -0.014 0.000 0.883 405 P CB -0.032 31.650 31.700 -0.031 0.000 0.788 406 I N -0.281 120.285 120.570 -0.007 0.000 2.118 406 I HA -0.288 3.882 4.170 0.001 0.000 0.241 406 I C 2.343 178.477 176.117 0.028 0.000 1.070 406 I CA 1.763 63.070 61.300 0.012 0.000 1.327 406 I CB -0.833 37.172 38.000 0.010 0.000 1.034 406 I HN 0.017 nan 8.210 nan 0.000 0.405 407 E N 0.689 120.902 120.200 0.020 0.000 2.118 407 E HA -0.246 4.104 4.350 0.001 0.000 0.195 407 E C 1.752 178.372 176.600 0.032 0.000 0.992 407 E CA 1.505 57.921 56.400 0.027 0.000 0.804 407 E CB -0.150 29.561 29.700 0.018 0.000 0.741 407 E HN 0.499 nan 8.360 nan 0.000 0.458 408 D N 0.537 120.951 120.400 0.024 0.000 2.144 408 D HA -0.143 4.497 4.640 0.001 0.000 0.199 408 D C 1.942 178.262 176.300 0.034 0.000 0.984 408 D CA 0.744 54.759 54.000 0.025 0.000 0.834 408 D CB -0.111 40.698 40.800 0.015 0.000 0.955 408 D HN 0.136 nan 8.370 nan 0.000 0.465 409 I N 0.816 121.409 120.570 0.038 0.000 2.113 409 I HA -0.240 3.930 4.170 0.001 0.000 0.238 409 I C 2.502 178.659 176.117 0.067 0.000 1.070 409 I CA 1.099 62.429 61.300 0.051 0.000 1.332 409 I CB -1.275 36.763 38.000 0.064 0.000 1.044 409 I HN 0.114 nan 8.210 nan 0.000 0.402 410 Q N 0.689 120.533 119.800 0.073 0.000 2.152 410 Q HA -0.303 4.038 4.340 0.001 0.000 0.206 410 Q C 1.845 177.900 176.000 0.092 0.000 0.985 410 Q CA 2.422 58.278 55.803 0.088 0.000 0.863 410 Q CB -0.110 28.676 28.738 0.080 0.000 0.904 410 Q HN 0.511 nan 8.270 nan 0.000 0.422 411 D N -0.107 120.337 120.400 0.074 0.000 2.144 411 D HA -0.194 4.447 4.640 0.001 0.000 0.199 411 D C 1.741 178.083 176.300 0.070 0.000 0.984 411 D CA 1.362 55.406 54.000 0.073 0.000 0.834 411 D CB -0.246 40.586 40.800 0.053 0.000 0.955 411 D HN 0.216 nan 8.370 nan 0.000 0.465 412 N N -0.383 118.352 118.700 0.058 0.000 2.354 412 N HA -0.029 4.711 4.740 0.001 0.000 0.179 412 N C 1.851 177.397 175.510 0.061 0.000 1.021 412 N CA 0.381 53.460 53.050 0.047 0.000 0.887 412 N CB -0.054 38.454 38.487 0.036 0.000 0.974 412 N HN 0.310 nan 8.380 nan 0.000 0.437 413 L N 0.159 121.433 121.223 0.085 0.000 2.072 413 L HA -0.015 4.326 4.340 0.001 0.000 0.205 413 L C 2.203 179.153 176.870 0.133 0.000 1.079 413 L CA 0.551 55.457 54.840 0.110 0.000 0.752 413 L CB -0.291 41.844 42.059 0.127 0.000 0.906 413 L HN 0.113 nan 8.230 nan 0.000 0.436 414 L N -0.691 120.627 121.223 0.158 0.000 2.191 414 L HA -0.217 4.123 4.340 0.001 0.000 0.212 414 L C 2.691 179.616 176.870 0.091 0.000 1.103 414 L CA 1.105 56.090 54.840 0.241 0.000 0.769 414 L CB -0.402 41.839 42.059 0.303 0.000 0.908 414 L HN 0.380 nan 8.230 nan 0.000 0.438 415 Q N -0.310 119.510 119.800 0.033 0.000 2.020 415 Q HA -0.134 4.206 4.340 0.001 0.000 0.198 415 Q C 2.484 178.434 176.000 -0.083 0.000 0.974 415 Q CA 1.438 57.209 55.803 -0.054 0.000 0.829 415 Q CB -0.278 28.451 28.738 -0.015 0.000 0.894 415 Q HN 0.535 nan 8.270 nan 0.000 0.433 416 A N 1.017 123.829 122.820 -0.014 0.000 2.024 416 A HA -0.172 4.148 4.320 0.001 0.000 0.220 416 A C 2.013 179.591 177.584 -0.009 0.000 1.164 416 A CA 1.108 53.145 52.037 -0.001 0.000 0.643 416 A CB -0.407 18.620 19.000 0.044 0.000 0.806 416 A HN 0.317 nan 8.150 nan 0.000 0.451 417 L N -0.318 120.904 121.223 -0.002 0.000 2.102 417 L HA 0.026 4.367 4.340 0.001 0.000 0.202 417 L C 2.168 178.942 176.870 -0.161 0.000 1.076 417 L CA 2.396 57.252 54.840 0.027 0.000 0.761 417 L CB -0.691 41.499 42.059 0.219 0.000 0.921 417 L HN 0.547 nan 8.230 nan 0.000 0.444 418 E N -0.609 119.265 120.200 -0.543 0.000 2.097 418 E HA -0.288 4.063 4.350 0.001 0.000 0.196 418 E C 2.175 178.552 176.600 -0.371 0.000 1.000 418 E CA 1.811 57.648 56.400 -0.938 0.000 0.804 418 E CB -0.221 28.748 29.700 -1.219 0.000 0.740 418 E HN 0.440 nan 8.360 nan 0.000 0.454 419 L N 1.196 122.280 121.223 -0.232 0.000 2.005 419 L HA -0.200 4.140 4.340 0.001 0.000 0.207 419 L C 2.535 179.360 176.870 -0.075 0.000 1.072 419 L CA 2.147 56.914 54.840 -0.122 0.000 0.744 419 L CB -0.878 41.130 42.059 -0.084 0.000 0.895 419 L HN 0.152 nan 8.230 nan 0.000 0.433 420 Q N -0.081 119.686 119.800 -0.056 0.000 2.062 420 Q HA -0.250 4.090 4.340 0.001 0.000 0.209 420 Q C 2.092 178.094 176.000 0.004 0.000 0.996 420 Q CA 2.665 58.455 55.803 -0.023 0.000 0.859 420 Q CB -0.790 27.950 28.738 0.003 0.000 0.920 420 Q HN 0.627 nan 8.270 nan 0.000 0.415 421 L N -0.181 121.055 121.223 0.021 0.000 2.083 421 L HA -0.197 4.143 4.340 0.001 0.000 0.209 421 L C 2.423 179.346 176.870 0.088 0.000 1.083 421 L CA 1.310 56.212 54.840 0.103 0.000 0.752 421 L CB -0.607 41.490 42.059 0.063 0.000 0.899 421 L HN 0.188 nan 8.230 nan 0.000 0.433 422 K N 0.466 120.868 120.400 0.004 0.000 2.026 422 K HA -0.100 4.221 4.320 0.001 0.000 0.208 422 K C 2.091 178.690 176.600 -0.003 0.000 1.048 422 K CA 1.334 57.620 56.287 -0.001 0.000 0.929 422 K CB -0.512 31.967 32.500 -0.036 0.000 0.713 422 K HN 0.316 nan 8.250 nan 0.000 0.439 423 L N 0.586 121.795 121.223 -0.025 0.000 2.044 423 L HA -0.069 4.271 4.340 0.001 0.000 0.205 423 L C 2.351 179.169 176.870 -0.086 0.000 1.075 423 L CA 1.067 55.879 54.840 -0.047 0.000 0.747 423 L CB -0.559 41.470 42.059 -0.051 0.000 0.903 423 L HN 0.292 nan 8.230 nan 0.000 0.435 424 N N -0.869 117.762 118.700 -0.116 0.000 2.381 424 N HA -0.144 4.596 4.740 0.001 0.000 0.182 424 N C 0.240 175.413 175.510 -0.562 0.000 1.025 424 N CA 0.604 53.463 53.050 -0.317 0.000 0.888 424 N CB 0.265 38.558 38.487 -0.324 0.000 0.965 424 N HN 0.424 nan 8.380 nan 0.000 0.438 425 H N -1.328 117.711 119.070 -0.051 0.000 2.597 425 H HA 0.181 4.738 4.556 0.000 0.000 0.225 425 H C -2.075 173.231 175.328 -0.036 0.000 1.422 425 H CA -1.207 54.813 56.048 -0.046 0.000 1.335 425 H CB 1.580 31.311 29.762 -0.051 0.000 1.783 425 H HN 0.234 nan 8.280 nan 0.000 0.513 426 P HA -0.258 nan 4.420 nan 0.000 0.214 426 P C 1.679 178.996 177.300 0.029 0.000 1.163 426 P CA 1.889 65.000 63.100 0.019 0.000 0.889 426 P CB 0.359 32.055 31.700 -0.005 0.000 0.790 427 E N 0.304 120.522 120.200 0.029 0.000 2.068 427 E HA -0.201 4.149 4.350 0.001 0.000 0.207 427 E C 0.646 177.261 176.600 0.025 0.000 1.032 427 E CA 1.452 57.867 56.400 0.024 0.000 0.839 427 E CB -1.355 28.360 29.700 0.025 0.000 0.758 427 E HN 0.245 nan 8.360 nan 0.000 0.457 428 S N 0.905 116.630 115.700 0.042 0.000 2.465 428 S HA 0.228 4.699 4.470 0.001 0.000 0.280 428 S C -0.078 174.524 174.600 0.003 0.000 1.232 428 S CA -0.600 57.603 58.200 0.005 0.000 1.066 428 S CB 1.458 64.634 63.200 -0.040 0.000 0.929 428 S HN 0.272 nan 8.310 nan 0.000 0.494 429 S N 2.928 118.627 115.700 -0.003 0.000 2.584 429 S HA 0.191 4.661 4.470 0.001 0.000 0.273 429 S C 0.418 175.020 174.600 0.004 0.000 1.311 429 S CA -0.321 57.882 58.200 0.005 0.000 1.034 429 S CB -0.050 63.153 63.200 0.005 0.000 0.939 429 S HN 0.804 nan 8.310 nan 0.000 0.513 430 Q N 1.240 121.056 119.800 0.027 0.000 2.435 430 Q HA -0.208 4.132 4.340 0.001 0.000 0.286 430 Q C 0.527 176.542 176.000 0.024 0.000 1.229 430 Q CA 0.501 56.328 55.803 0.041 0.000 0.884 430 Q CB -1.940 26.810 28.738 0.021 0.000 1.245 430 Q HN 0.753 nan 8.270 nan 0.000 0.488 431 L N -0.670 120.564 121.223 0.018 0.000 2.005 431 L HA -0.099 4.242 4.340 0.001 0.000 0.207 431 L C 1.906 178.788 176.870 0.020 0.000 1.072 431 L CA 2.230 57.047 54.840 -0.039 0.000 0.744 431 L CB -0.608 41.389 42.059 -0.103 0.000 0.895 431 L HN 0.366 nan 8.230 nan 0.000 0.433 432 F N 0.747 120.652 119.950 -0.075 0.000 2.111 432 F HA -0.368 4.160 4.527 0.001 0.000 0.300 432 F C 2.258 178.040 175.800 -0.030 0.000 1.088 432 F CA 1.807 59.780 58.000 -0.046 0.000 1.243 432 F CB -0.975 38.017 39.000 -0.013 0.000 0.996 432 F HN 0.201 nan 8.300 nan 0.000 0.483 433 A N -0.245 122.524 122.820 -0.086 0.000 1.930 433 A HA -0.169 4.152 4.320 0.001 0.000 0.217 433 A C 2.225 179.727 177.584 -0.137 0.000 1.175 433 A CA 1.678 53.610 52.037 -0.175 0.000 0.627 433 A CB -0.570 18.394 19.000 -0.059 0.000 0.815 433 A HN 0.497 nan 8.150 nan 0.000 0.443 434 K N -0.759 119.584 120.400 -0.094 0.000 2.155 434 K HA 0.003 4.323 4.320 0.001 0.000 0.203 434 K C 1.829 178.375 176.600 -0.089 0.000 1.052 434 K CA 1.011 57.250 56.287 -0.079 0.000 0.948 434 K CB -0.268 32.184 32.500 -0.080 0.000 0.728 434 K HN 0.381 nan 8.250 nan 0.000 0.448 435 L N 1.466 122.604 121.223 -0.141 0.000 2.005 435 L HA -0.108 4.232 4.340 0.001 0.000 0.207 435 L C 1.813 178.634 176.870 -0.081 0.000 1.072 435 L CA 1.575 56.306 54.840 -0.181 0.000 0.744 435 L CB -0.408 41.495 42.059 -0.259 0.000 0.895 435 L HN 0.107 nan 8.230 nan 0.000 0.433 436 L N -0.865 120.278 121.223 -0.132 0.000 2.079 436 L HA -0.249 4.091 4.340 0.001 0.000 0.210 436 L C 2.628 179.497 176.870 -0.002 0.000 1.081 436 L CA 1.389 56.188 54.840 -0.068 0.000 0.752 436 L CB -0.676 41.230 42.059 -0.255 0.000 0.896 436 L HN 0.449 nan 8.230 nan 0.000 0.433 437 Q N -0.295 119.487 119.800 -0.029 0.000 2.226 437 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 437 Q C 2.096 178.137 176.000 0.068 0.000 0.975 437 Q CA 0.874 56.681 55.803 0.007 0.000 0.866 437 Q CB 0.105 28.838 28.738 -0.008 0.000 0.915 437 Q HN 0.304 nan 8.270 nan 0.000 0.440 438 K N 0.463 120.938 120.400 0.125 0.000 2.211 438 K HA -0.063 4.258 4.320 0.001 0.000 0.203 438 K C 1.804 178.527 176.600 0.204 0.000 1.050 438 K CA 0.983 57.415 56.287 0.241 0.000 0.945 438 K CB -0.170 32.581 32.500 0.418 0.000 0.732 438 K HN 0.361 nan 8.250 nan 0.000 0.451 439 M N 0.498 120.206 119.600 0.179 0.000 2.337 439 M HA -0.147 4.333 4.480 0.001 0.000 0.261 439 M C 1.692 177.996 176.300 0.006 0.000 1.067 439 M CA 1.523 56.883 55.300 0.100 0.000 1.074 439 M CB -0.797 31.861 32.600 0.097 0.000 1.395 439 M HN 0.025 nan 8.290 nan 0.000 0.431 440 T N -0.058 114.508 114.554 0.020 0.000 2.821 440 T HA -0.105 4.245 4.350 0.001 0.000 0.267 440 T C 1.090 175.767 174.700 -0.039 0.000 1.046 440 T CA 1.508 63.601 62.100 -0.011 0.000 1.139 440 T CB -0.365 68.507 68.868 0.006 0.000 0.871 440 T HN 0.385 nan 8.240 nan 0.000 0.454 441 D N 1.533 121.926 120.400 -0.012 0.000 2.084 441 D HA 0.001 4.641 4.640 0.001 0.000 0.194 441 D C 2.123 178.272 176.300 -0.252 0.000 0.990 441 D CA 0.687 54.660 54.000 -0.046 0.000 0.826 441 D CB -0.609 40.273 40.800 0.137 0.000 0.971 441 D HN 0.231 nan 8.370 nan 0.000 0.453 442 L N 0.406 121.405 121.223 -0.373 0.000 2.021 442 L HA -0.222 4.118 4.340 0.001 0.000 0.215 442 L C 2.571 179.203 176.870 -0.396 0.000 1.074 442 L CA 1.220 55.741 54.840 -0.532 0.000 0.760 442 L CB -0.381 41.433 42.059 -0.408 0.000 0.889 442 L HN 0.045 nan 8.230 nan 0.000 0.433 443 R N -0.175 120.181 120.500 -0.241 0.000 2.070 443 R HA -0.183 4.157 4.340 0.001 0.000 0.233 443 R C 2.152 178.335 176.300 -0.195 0.000 1.137 443 R CA 1.410 57.395 56.100 -0.191 0.000 0.945 443 R CB -0.728 29.502 30.300 -0.117 0.000 0.845 443 R HN 0.475 nan 8.270 nan 0.000 0.430 444 Q N 0.114 119.816 119.800 -0.164 0.000 2.135 444 Q HA -0.097 4.243 4.340 0.001 0.000 0.204 444 Q C 1.956 177.855 176.000 -0.167 0.000 0.981 444 Q CA 1.109 56.832 55.803 -0.133 0.000 0.856 444 Q CB 0.093 28.778 28.738 -0.089 0.000 0.902 444 Q HN 0.179 nan 8.270 nan 0.000 0.425 445 I N -0.283 120.138 120.570 -0.248 0.000 2.439 445 I HA -0.178 3.992 4.170 0.001 0.000 0.251 445 I C 2.103 178.016 176.117 -0.340 0.000 1.139 445 I CA 0.876 62.014 61.300 -0.269 0.000 1.438 445 I CB -0.836 36.941 38.000 -0.373 0.000 1.085 445 I HN 0.106 nan 8.210 nan 0.000 0.427 446 V N 1.124 120.766 119.914 -0.452 0.000 2.667 446 V HA -0.187 3.934 4.120 0.001 0.000 0.252 446 V C 2.654 178.618 176.094 -0.216 0.000 1.065 446 V CA 2.006 64.050 62.300 -0.427 0.000 1.083 446 V CB -0.964 30.593 31.823 -0.443 0.000 0.692 446 V HN 0.582 nan 8.190 nan 0.000 0.468 447 T N -2.356 112.094 114.554 -0.174 0.000 2.937 447 T HA -0.099 4.251 4.350 0.001 0.000 0.260 447 T C 1.636 176.270 174.700 -0.110 0.000 1.051 447 T CA 1.155 63.180 62.100 -0.125 0.000 1.141 447 T CB -0.167 68.640 68.868 -0.101 0.000 0.879 447 T HN 0.516 nan 8.240 nan 0.000 0.459 448 E N 0.580 120.716 120.200 -0.107 0.000 2.023 448 E HA -0.237 4.113 4.350 0.001 0.000 0.196 448 E C 2.130 178.656 176.600 -0.124 0.000 1.003 448 E CA 1.715 58.055 56.400 -0.100 0.000 0.809 448 E CB -0.378 29.270 29.700 -0.087 0.000 0.755 448 E HN 0.745 nan 8.360 nan 0.000 0.449 449 H N 0.415 119.359 119.070 -0.211 0.000 2.426 449 H HA -0.113 4.443 4.556 0.001 0.000 0.298 449 H C 1.756 176.986 175.328 -0.164 0.000 1.107 449 H CA 1.468 57.358 56.048 -0.263 0.000 1.298 449 H CB -0.094 29.614 29.762 -0.091 0.000 1.377 449 H HN -0.036 nan 8.280 nan 0.000 0.519 450 V N 0.463 120.258 119.914 -0.197 0.000 2.970 450 V HA -0.144 3.976 4.120 0.001 0.000 0.260 450 V C 1.816 177.806 176.094 -0.173 0.000 1.100 450 V CA 1.473 63.649 62.300 -0.207 0.000 1.122 450 V CB -0.120 31.616 31.823 -0.144 0.000 0.721 450 V HN 0.495 nan 8.190 nan 0.000 0.483 451 Q N -1.009 118.696 119.800 -0.160 0.000 2.259 451 Q HA 0.103 4.443 4.340 0.001 0.000 0.201 451 Q C 2.080 178.007 176.000 -0.123 0.000 0.938 451 Q CA 0.779 56.511 55.803 -0.118 0.000 0.872 451 Q CB -0.376 28.306 28.738 -0.092 0.000 0.971 451 Q HN 0.436 nan 8.270 nan 0.000 0.494 452 L N 0.643 121.765 121.223 -0.168 0.000 2.083 452 L HA -0.127 4.214 4.340 0.001 0.000 0.209 452 L C 2.280 179.101 176.870 -0.081 0.000 1.083 452 L CA 1.281 56.054 54.840 -0.112 0.000 0.752 452 L CB -1.105 40.846 42.059 -0.181 0.000 0.899 452 L HN 0.135 nan 8.230 nan 0.000 0.433 453 L N -0.894 120.241 121.223 -0.146 0.000 2.043 453 L HA -0.272 4.069 4.340 0.001 0.000 0.212 453 L C 2.769 179.579 176.870 -0.101 0.000 1.075 453 L CA 1.279 56.045 54.840 -0.124 0.000 0.752 453 L CB -0.580 41.400 42.059 -0.131 0.000 0.891 453 L HN 0.420 nan 8.230 nan 0.000 0.432 454 Q N 0.201 119.947 119.800 -0.091 0.000 2.077 454 Q HA -0.193 4.148 4.340 0.001 0.000 0.206 454 Q C 2.162 178.125 176.000 -0.062 0.000 0.989 454 Q CA 2.211 57.974 55.803 -0.065 0.000 0.853 454 Q CB -0.376 28.326 28.738 -0.060 0.000 0.907 454 Q HN 0.398 nan 8.270 nan 0.000 0.418 455 V N 1.510 121.384 119.914 -0.068 0.000 2.270 455 V HA -0.235 3.886 4.120 0.001 0.000 0.245 455 V C 2.565 178.611 176.094 -0.080 0.000 1.043 455 V CA 1.634 63.899 62.300 -0.059 0.000 1.014 455 V CB -0.751 31.044 31.823 -0.047 0.000 0.645 455 V HN 0.476 nan 8.190 nan 0.000 0.447 456 I N 0.031 120.515 120.570 -0.144 0.000 2.479 456 I HA -0.222 3.948 4.170 0.001 0.000 0.258 456 I C 1.285 177.334 176.117 -0.114 0.000 1.165 456 I CA 1.438 62.617 61.300 -0.202 0.000 1.422 456 I CB -0.110 37.617 38.000 -0.455 0.000 1.087 456 I HN 0.144 nan 8.210 nan 0.000 0.441 457 K N 2.551 122.900 120.400 -0.085 0.000 3.216 457 K HA 0.056 4.376 4.320 0.001 0.000 0.277 457 K C 0.389 176.969 176.600 -0.033 0.000 1.246 457 K CA 0.249 56.507 56.287 -0.048 0.000 1.227 457 K CB -0.464 32.014 32.500 -0.036 0.000 1.487 457 K HN 0.434 nan 8.250 nan 0.000 0.341 458 K N -0.477 119.905 120.400 -0.030 0.000 2.850 458 K HA 0.082 4.402 4.320 0.001 0.000 0.175 458 K C -0.847 175.749 176.600 -0.006 0.000 1.137 458 K CA -0.071 56.207 56.287 -0.016 0.000 1.125 458 K CB 0.436 32.927 32.500 -0.015 0.000 0.766 458 K HN -0.034 nan 8.250 nan 0.000 0.438 459 T N 0.539 115.088 114.554 -0.009 0.000 2.831 459 T HA 0.397 4.747 4.350 0.001 0.000 0.287 459 T C -1.227 173.472 174.700 -0.002 0.000 1.070 459 T CA -0.672 61.433 62.100 0.008 0.000 1.010 459 T CB 1.875 70.763 68.868 0.034 0.000 1.264 459 T HN 0.122 nan 8.240 nan 0.000 0.532 460 E N 1.827 122.028 120.200 0.002 0.000 2.346 460 E HA 0.503 4.853 4.350 0.001 0.000 0.239 460 E C -0.584 176.001 176.600 -0.025 0.000 0.943 460 E CA -0.686 55.705 56.400 -0.014 0.000 0.751 460 E CB 1.016 30.709 29.700 -0.011 0.000 1.241 460 E HN 0.733 nan 8.360 nan 0.000 0.423 467 P HA -0.008 nan 4.420 nan 0.000 0.261 467 P C 0.298 177.645 177.300 0.078 0.000 1.463 467 P CA 0.927 64.098 63.100 0.119 0.000 0.834 467 P CB -0.423 31.324 31.700 0.078 0.000 1.715 468 L N -3.036 118.235 121.223 0.080 0.000 5.178 468 L HA 0.125 4.466 4.340 0.001 0.000 0.522 468 L C 0.819 177.691 176.870 0.004 0.000 0.836 468 L CA 0.880 55.736 54.840 0.027 0.000 2.082 468 L CB -0.565 41.497 42.059 0.005 0.000 1.748 468 L HN -0.096 nan 8.230 nan 0.000 0.590 469 L N -0.688 120.563 121.223 0.046 0.000 2.115 469 L HA 0.043 4.384 4.340 0.001 0.000 0.200 469 L C 2.036 179.043 176.870 0.230 0.000 1.094 469 L CA 1.242 56.122 54.840 0.068 0.000 0.769 469 L CB -0.453 41.470 42.059 -0.226 0.000 0.931 469 L HN 0.203 nan 8.230 nan 0.000 0.455 470 Q N 0.005 120.056 119.800 0.419 0.000 2.268 470 Q HA -0.297 4.044 4.340 0.001 0.000 0.210 470 Q C 1.896 178.004 176.000 0.180 0.000 0.988 470 Q CA 1.741 57.767 55.803 0.371 0.000 0.883 470 Q CB -0.236 28.665 28.738 0.271 0.000 0.911 470 Q HN 0.388 nan 8.270 nan 0.000 0.430 471 E N 1.569 121.819 120.200 0.084 0.000 2.023 471 E HA -0.195 4.156 4.350 0.001 0.000 0.196 471 E C 1.671 178.215 176.600 -0.093 0.000 1.003 471 E CA 1.475 57.876 56.400 0.001 0.000 0.809 471 E CB -0.450 29.243 29.700 -0.012 0.000 0.755 471 E HN 0.378 nan 8.360 nan 0.000 0.449 472 I N -0.160 120.249 120.570 -0.268 0.000 2.118 472 I HA -0.252 3.919 4.170 0.001 0.000 0.241 472 I C 0.813 176.679 176.117 -0.419 0.000 1.070 472 I CA 1.095 62.113 61.300 -0.470 0.000 1.327 472 I CB -0.432 37.030 38.000 -0.897 0.000 1.034 472 I HN 0.103 nan 8.210 nan 0.000 0.405 473 Y N 0.000 120.327 120.300 0.044 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 473 Y CB 0.000 38.507 38.460 0.079 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758