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 1g1u_1_A DATA FIRST_RESID 231 DATA SEQUENCE PVERILEAEL AVEPKTETYV EANMGLNPSS PNDPVTNICQ AADKQLFTLV DATA SEQUENCE EWAKRIPHFS ELPLDDQVIL LRAGWNELLI ASFSHRSIAV KDGILLATGL DATA SEQUENCE HVHRNSAHSA GVGAIFDRVL TELVSKMRDM QMDKTELGCL RAIVLFNPDS DATA SEQUENCE KGLSNPAEVE ALREKVYASL EAYCKHKYPE QPGRFAKLLL RLPALRSIGL DATA SEQUENCE KCLEHLFFFK LIGDTPIDTF LMEMLEAP 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 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P C 0.000 177.277 177.300 -0.038 0.000 1.155 231 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 231 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 232 V N 1.472 121.367 119.914 -0.032 0.000 3.556 232 V HA 0.017 4.143 4.120 0.010 0.000 0.287 232 V C 1.380 177.449 176.094 -0.041 0.000 1.422 232 V CA 0.847 63.119 62.300 -0.047 0.000 1.038 232 V CB 0.257 32.046 31.823 -0.056 0.000 0.850 232 V HN 0.713 nan 8.190 nan 0.000 0.437 233 E N -0.031 120.153 120.200 -0.027 0.000 2.403 233 E HA -0.015 4.341 4.350 0.010 0.000 0.188 233 E C 1.720 178.311 176.600 -0.015 0.000 1.056 233 E CA -0.002 56.391 56.400 -0.012 0.000 0.892 233 E CB 0.111 29.814 29.700 0.005 0.000 1.049 233 E HN 0.462 nan 8.360 nan 0.000 0.465 234 R N 0.117 120.596 120.500 -0.035 0.000 2.446 234 R HA 0.336 4.682 4.340 0.010 0.000 0.254 234 R C 1.381 177.634 176.300 -0.079 0.000 0.918 234 R CA 0.016 56.085 56.100 -0.050 0.000 1.069 234 R CB 0.523 30.785 30.300 -0.063 0.000 1.194 234 R HN 0.222 nan 8.270 nan 0.000 0.534 235 I N -0.045 120.482 120.570 -0.072 0.000 3.883 235 I HA -0.042 4.134 4.170 0.010 0.000 0.305 235 I C 1.588 177.736 176.117 0.052 0.000 1.247 235 I CA 0.104 61.350 61.300 -0.090 0.000 1.350 235 I CB 0.346 38.279 38.000 -0.111 0.000 1.194 235 I HN 0.160 nan 8.210 nan 0.000 0.441 236 L N 1.265 122.502 121.223 0.023 0.000 2.341 236 L HA -0.007 4.339 4.340 0.010 0.000 0.214 236 L C 2.144 179.037 176.870 0.039 0.000 1.115 236 L CA 1.733 56.592 54.840 0.032 0.000 0.820 236 L CB -0.522 41.535 42.059 -0.002 0.000 0.944 236 L HN 0.278 nan 8.230 nan 0.000 0.452 237 E N 0.252 120.466 120.200 0.023 0.000 2.385 237 E HA -0.046 4.310 4.350 0.010 0.000 0.194 237 E C 1.686 178.307 176.600 0.035 0.000 1.013 237 E CA 0.823 57.236 56.400 0.022 0.000 0.866 237 E CB 0.431 30.134 29.700 0.004 0.000 0.832 237 E HN 0.481 nan 8.360 nan 0.000 0.500 238 A N 0.873 123.722 122.820 0.048 0.000 2.072 238 A HA -0.013 4.313 4.320 0.010 0.000 0.216 238 A C 1.742 179.461 177.584 0.225 0.000 1.156 238 A CA 0.635 52.726 52.037 0.090 0.000 0.701 238 A CB -0.064 18.920 19.000 -0.028 0.000 0.816 238 A HN 0.212 nan 8.150 nan 0.000 0.458 239 E N -0.698 119.617 120.200 0.192 0.000 2.452 239 E HA 0.197 4.553 4.350 0.010 0.000 0.197 239 E C 1.189 177.825 176.600 0.059 0.000 1.022 239 E CA 0.016 56.486 56.400 0.118 0.000 0.890 239 E CB 0.169 29.912 29.700 0.071 0.000 0.918 239 E HN 0.528 nan 8.360 nan 0.000 0.496 240 L N 0.010 121.268 121.223 0.060 0.000 2.556 240 L HA 0.211 4.557 4.340 0.010 0.000 0.226 240 L C 1.987 178.885 176.870 0.046 0.000 1.089 240 L CA 0.083 54.950 54.840 0.045 0.000 0.864 240 L CB 0.278 42.360 42.059 0.039 0.000 1.067 240 L HN 0.049 nan 8.230 nan 0.000 0.477 241 A N -0.369 122.482 122.820 0.052 0.000 2.238 241 A HA 0.340 4.666 4.320 0.010 0.000 0.208 241 A C 1.267 178.886 177.584 0.058 0.000 1.177 241 A CA 1.284 53.351 52.037 0.049 0.000 0.804 241 A CB -0.279 18.746 19.000 0.043 0.000 0.823 241 A HN 0.233 nan 8.150 nan 0.000 0.482 242 V N -2.762 117.187 119.914 0.058 0.000 3.509 242 V HA 0.547 4.673 4.120 0.010 0.000 0.286 242 V C 0.580 176.699 176.094 0.043 0.000 1.618 242 V CA 0.715 63.049 62.300 0.057 0.000 1.088 242 V CB -0.993 30.864 31.823 0.057 0.000 0.909 242 V HN 0.368 nan 8.190 nan 0.000 0.429 243 E N 1.710 121.934 120.200 0.040 0.000 2.037 243 E HA 0.456 4.812 4.350 0.010 0.000 0.253 243 E C -0.772 175.852 176.600 0.040 0.000 1.265 243 E CA -0.642 55.779 56.400 0.036 0.000 0.972 243 E CB -1.728 27.995 29.700 0.039 0.000 1.054 243 E HN 1.646 nan 8.360 nan 0.000 0.432 244 P HA 0.194 nan 4.420 nan 0.000 0.244 244 P C 0.720 178.045 177.300 0.041 0.000 1.080 244 P CA 1.654 64.779 63.100 0.042 0.000 0.794 244 P CB -1.010 30.717 31.700 0.045 0.000 0.689 245 K N 2.051 122.474 120.400 0.038 0.000 2.990 245 K HA 0.386 4.712 4.320 0.010 0.000 0.348 245 K C 2.053 178.673 176.600 0.033 0.000 1.055 245 K CA 2.467 58.775 56.287 0.035 0.000 1.075 245 K CB -1.379 31.140 32.500 0.032 0.000 0.940 245 K HN 0.842 nan 8.250 nan 0.000 0.452 246 T N -1.907 112.665 114.554 0.029 0.000 3.111 246 T HA 0.347 4.703 4.350 0.010 0.000 0.236 246 T C 2.399 177.114 174.700 0.025 0.000 0.984 246 T CA 1.795 63.912 62.100 0.027 0.000 1.195 246 T CB -0.633 68.249 68.868 0.025 0.000 0.929 246 T HN 0.821 nan 8.240 nan 0.000 0.431 247 E N 1.520 121.733 120.200 0.022 0.000 2.097 247 E HA -0.055 4.301 4.350 0.010 0.000 0.196 247 E C 2.411 179.024 176.600 0.020 0.000 1.000 247 E CA 2.666 59.077 56.400 0.019 0.000 0.804 247 E CB -2.123 27.587 29.700 0.016 0.000 0.740 247 E HN 0.794 nan 8.360 nan 0.000 0.454 248 T N -1.373 113.195 114.554 0.023 0.000 2.778 248 T HA -0.010 4.346 4.350 0.010 0.000 0.269 248 T C 2.186 176.903 174.700 0.027 0.000 1.050 248 T CA 3.394 65.509 62.100 0.024 0.000 1.137 248 T CB -0.867 68.018 68.868 0.028 0.000 0.860 248 T HN 0.954 nan 8.240 nan 0.000 0.468 249 Y N -0.058 120.260 120.300 0.030 0.000 2.314 249 Y HA 0.505 5.061 4.550 0.010 0.000 0.294 249 Y C 2.989 178.907 175.900 0.030 0.000 1.119 249 Y CA 1.104 59.225 58.100 0.034 0.000 1.179 249 Y CB -0.737 37.746 38.460 0.038 0.000 1.025 249 Y HN 0.442 nan 8.280 nan 0.000 0.541 250 V N 0.435 120.363 119.914 0.024 0.000 2.951 250 V HA 0.128 4.254 4.120 0.010 0.000 0.255 250 V C 1.888 177.992 176.094 0.016 0.000 1.088 250 V CA 2.521 64.832 62.300 0.019 0.000 1.109 250 V CB -1.299 30.534 31.823 0.016 0.000 0.724 250 V HN 0.602 nan 8.190 nan 0.000 0.471 251 E N 0.227 120.437 120.200 0.016 0.000 2.158 251 E HA 0.209 4.565 4.350 0.010 0.000 0.191 251 E C 2.152 178.761 176.600 0.014 0.000 0.982 251 E CA 1.638 58.046 56.400 0.013 0.000 0.823 251 E CB -0.326 29.381 29.700 0.012 0.000 0.766 251 E HN 1.060 nan 8.360 nan 0.000 0.468 252 A N -0.044 122.787 122.820 0.019 0.000 2.035 252 A HA 0.289 4.615 4.320 0.010 0.000 0.208 252 A C 2.160 179.759 177.584 0.025 0.000 1.206 252 A CA 1.200 53.250 52.037 0.022 0.000 0.773 252 A CB -0.480 18.537 19.000 0.027 0.000 0.878 252 A HN 0.676 nan 8.150 nan 0.000 0.469 253 N N -1.219 117.497 118.700 0.027 0.000 2.441 253 N HA 0.460 5.206 4.740 0.010 0.000 0.225 253 N C 0.576 176.094 175.510 0.012 0.000 1.208 253 N CA 1.401 54.466 53.050 0.024 0.000 0.847 253 N CB -0.412 38.093 38.487 0.029 0.000 1.121 253 N HN 0.955 nan 8.380 nan 0.000 0.479 254 M N -3.460 116.146 119.600 0.010 0.000 1.538 254 M HA 0.546 5.032 4.480 0.010 0.000 0.174 254 M C 1.667 177.969 176.300 0.005 0.000 1.189 254 M CA 1.250 56.553 55.300 0.005 0.000 0.763 254 M CB -0.280 32.323 32.600 0.006 0.000 1.633 254 M HN 1.592 nan 8.290 nan 0.000 0.618 255 G N -0.590 108.214 108.800 0.006 0.000 2.198 255 G HA2 0.403 4.369 3.960 0.010 0.000 0.156 255 G HA3 0.403 4.369 3.960 0.010 0.000 0.156 255 G C 0.564 175.467 174.900 0.004 0.000 1.012 255 G CA 0.795 45.898 45.100 0.005 0.000 0.692 255 G HN 2.215 nan 8.290 nan 0.000 0.492 256 L N -0.320 120.906 121.223 0.005 0.000 2.873 256 L HA 0.743 5.089 4.340 0.010 0.000 0.252 256 L C 0.835 177.707 176.870 0.004 0.000 1.266 256 L CA 1.551 56.393 54.840 0.004 0.000 1.111 256 L CB -1.852 40.210 42.059 0.005 0.000 1.440 256 L HN 1.237 nan 8.230 nan 0.000 0.427 257 N N -1.017 117.685 118.700 0.003 0.000 2.314 257 N HA 0.808 5.554 4.740 0.010 0.000 0.304 257 N C -0.756 174.754 175.510 -0.001 0.000 1.073 257 N CA -0.491 52.560 53.050 0.002 0.000 0.822 257 N CB 0.518 39.007 38.487 0.003 0.000 1.280 257 N HN 0.526 nan 8.380 nan 0.000 0.489 258 P HA 0.545 nan 4.420 nan 0.000 0.298 258 P C 1.273 178.569 177.300 -0.007 0.000 1.404 258 P CA 2.976 66.073 63.100 -0.005 0.000 0.795 258 P CB -0.707 30.990 31.700 -0.006 0.000 1.842 259 S N -3.368 112.327 115.700 -0.009 0.000 3.119 259 S HA 0.102 4.578 4.470 0.010 0.000 0.298 259 S C 1.172 175.765 174.600 -0.012 0.000 1.294 259 S CA 1.743 59.935 58.200 -0.012 0.000 1.091 259 S CB -2.567 60.625 63.200 -0.013 0.000 1.271 259 S HN 2.434 nan 8.310 nan 0.000 0.693 260 S N -0.646 115.048 115.700 -0.009 0.000 4.401 260 S HA 0.278 4.754 4.470 0.010 0.000 0.266 260 S C -0.293 174.301 174.600 -0.011 0.000 0.728 260 S CA 1.154 59.349 58.200 -0.008 0.000 1.273 260 S CB -1.494 61.702 63.200 -0.007 0.000 2.142 260 S HN 2.184 nan 8.310 nan 0.000 0.362 261 P HA 0.365 nan 4.420 nan 0.000 0.301 261 P C 0.967 178.259 177.300 -0.013 0.000 1.560 261 P CA 1.640 64.733 63.100 -0.011 0.000 0.784 261 P CB -1.611 30.084 31.700 -0.007 0.000 1.715 262 N N -0.842 117.850 118.700 -0.013 0.000 2.368 262 N HA 0.182 4.928 4.740 0.010 0.000 0.178 262 N C 1.053 176.550 175.510 -0.021 0.000 1.021 262 N CA 0.960 54.003 53.050 -0.011 0.000 0.875 262 N CB -0.267 38.216 38.487 -0.006 0.000 1.020 262 N HN 0.582 nan 8.380 nan 0.000 0.433 263 D N -0.639 119.743 120.400 -0.029 0.000 2.280 263 D HA 0.640 5.286 4.640 0.010 0.000 0.243 263 D C -0.899 175.359 176.300 -0.070 0.000 1.129 263 D CA -0.668 53.302 54.000 -0.050 0.000 0.848 263 D CB 0.719 41.493 40.800 -0.043 0.000 1.107 263 D HN 0.455 nan 8.370 nan 0.000 0.471 264 P HA 0.256 nan 4.420 nan 0.000 0.215 264 P C 2.096 179.311 177.300 -0.142 0.000 1.157 264 P CA 2.252 65.278 63.100 -0.124 0.000 0.869 264 P CB -0.311 31.293 31.700 -0.159 0.000 0.781 265 V N -0.166 119.615 119.914 -0.222 0.000 2.282 265 V HA -0.305 3.821 4.120 0.010 0.000 0.249 265 V C 2.547 178.581 176.094 -0.098 0.000 1.057 265 V CA 3.953 66.140 62.300 -0.187 0.000 1.032 265 V CB -1.945 29.733 31.823 -0.241 0.000 0.645 265 V HN 0.256 nan 8.190 nan 0.000 0.447 266 T N 0.083 114.586 114.554 -0.084 0.000 2.720 266 T HA -0.209 4.147 4.350 0.010 0.000 0.268 266 T C 1.819 176.493 174.700 -0.043 0.000 1.037 266 T CA 1.917 63.986 62.100 -0.053 0.000 1.144 266 T CB -0.523 68.319 68.868 -0.044 0.000 0.864 266 T HN 0.821 nan 8.240 nan 0.000 0.444 267 N N 0.741 119.414 118.700 -0.045 0.000 2.022 267 N HA -0.070 4.676 4.740 0.010 0.000 0.194 267 N C 1.789 177.283 175.510 -0.027 0.000 1.057 267 N CA 1.097 54.127 53.050 -0.032 0.000 0.849 267 N CB -0.187 38.282 38.487 -0.030 0.000 1.044 267 N HN 0.139 nan 8.380 nan 0.000 0.424 268 I N 1.375 121.929 120.570 -0.026 0.000 2.315 268 I HA -0.268 3.908 4.170 0.010 0.000 0.251 268 I C 2.106 178.215 176.117 -0.014 0.000 1.125 268 I CA 1.096 62.388 61.300 -0.013 0.000 1.392 268 I CB -1.482 36.520 38.000 0.004 0.000 1.065 268 I HN 0.369 nan 8.210 nan 0.000 0.424 269 C N 0.102 119.390 119.300 -0.020 0.000 2.485 269 C HA -0.014 4.452 4.460 0.010 0.000 0.277 269 C C 3.252 178.226 174.990 -0.027 0.000 1.376 269 C CA 0.826 59.831 59.018 -0.021 0.000 1.759 269 C CB -1.213 26.515 27.740 -0.020 0.000 1.970 269 C HN 0.650 nan 8.230 nan 0.000 0.509 270 Q N 1.188 120.972 119.800 -0.028 0.000 2.061 270 Q HA 0.115 4.461 4.340 0.010 0.000 0.204 270 Q C 1.579 177.564 176.000 -0.026 0.000 0.984 270 Q CA 1.831 57.617 55.803 -0.029 0.000 0.846 270 Q CB -0.927 27.795 28.738 -0.027 0.000 0.902 270 Q HN 0.812 nan 8.270 nan 0.000 0.421 271 A N -1.651 121.155 122.820 -0.022 0.000 2.256 271 A HA 0.612 4.938 4.320 0.010 0.000 0.276 271 A C 1.978 179.543 177.584 -0.032 0.000 1.259 271 A CA 1.327 53.353 52.037 -0.019 0.000 0.813 271 A CB -0.460 18.529 19.000 -0.018 0.000 1.200 271 A HN 2.072 nan 8.150 nan 0.000 0.506 272 A N -1.626 121.167 122.820 -0.044 0.000 1.344 272 A HA -0.327 3.999 4.320 0.010 0.000 0.222 272 A C 1.501 179.053 177.584 -0.055 0.000 0.364 272 A CA 2.216 54.207 52.037 -0.077 0.000 1.096 272 A CB -2.540 16.406 19.000 -0.090 0.000 1.468 272 A HN 0.765 nan 8.150 nan 0.000 0.722 273 D N -0.460 119.918 120.400 -0.037 0.000 2.144 273 D HA -0.099 4.547 4.640 0.010 0.000 0.200 273 D C 1.822 178.142 176.300 0.033 0.000 0.978 273 D CA 1.684 55.674 54.000 -0.015 0.000 0.833 273 D CB -0.168 40.616 40.800 -0.026 0.000 0.961 273 D HN 0.785 nan 8.370 nan 0.000 0.470 274 K N 0.377 120.792 120.400 0.025 0.000 2.062 274 K HA -0.114 4.212 4.320 0.010 0.000 0.205 274 K C 1.924 178.599 176.600 0.125 0.000 1.051 274 K CA 0.852 57.181 56.287 0.070 0.000 0.941 274 K CB 0.234 32.751 32.500 0.029 0.000 0.719 274 K HN -0.092 nan 8.250 nan 0.000 0.440 275 Q N 0.723 120.557 119.800 0.056 0.000 2.119 275 Q HA -0.136 4.210 4.340 0.010 0.000 0.201 275 Q C 2.112 178.135 176.000 0.039 0.000 0.972 275 Q CA 0.853 56.679 55.803 0.039 0.000 0.847 275 Q CB -0.313 28.425 28.738 0.001 0.000 0.903 275 Q HN 0.284 nan 8.270 nan 0.000 0.433 276 L N 0.041 121.281 121.223 0.030 0.000 2.141 276 L HA -0.090 4.256 4.340 0.010 0.000 0.209 276 L C 2.038 178.951 176.870 0.072 0.000 1.094 276 L CA 1.302 56.151 54.840 0.014 0.000 0.763 276 L CB -0.612 41.425 42.059 -0.036 0.000 0.908 276 L HN 0.101 nan 8.230 nan 0.000 0.437 277 F N 0.128 120.070 119.950 -0.015 0.000 2.084 277 F HA -0.204 4.328 4.527 0.009 0.000 0.296 277 F C 2.655 178.470 175.800 0.025 0.000 1.111 277 F CA 2.116 60.119 58.000 0.005 0.000 1.224 277 F CB -0.864 38.136 39.000 0.001 0.000 0.991 277 F HN 0.281 nan 8.300 nan 0.000 0.471 278 T N -0.499 114.079 114.554 0.039 0.000 2.720 278 T HA -0.262 4.094 4.350 0.010 0.000 0.268 278 T C 1.989 176.652 174.700 -0.060 0.000 1.037 278 T CA 1.556 63.630 62.100 -0.044 0.000 1.144 278 T CB -1.132 67.767 68.868 0.051 0.000 0.864 278 T HN 0.307 nan 8.240 nan 0.000 0.444 279 L N 1.356 122.562 121.223 -0.028 0.000 2.012 279 L HA -0.008 4.338 4.340 0.010 0.000 0.210 279 L C 2.719 179.626 176.870 0.061 0.000 1.073 279 L CA 1.558 56.408 54.840 0.017 0.000 0.748 279 L CB -0.840 41.221 42.059 0.005 0.000 0.891 279 L HN 0.230 nan 8.230 nan 0.000 0.431 280 V N -0.326 119.563 119.914 -0.042 0.000 2.343 280 V HA -0.227 3.899 4.120 0.010 0.000 0.247 280 V C 2.634 178.654 176.094 -0.123 0.000 1.051 280 V CA 1.737 63.999 62.300 -0.063 0.000 1.036 280 V CB -0.744 31.039 31.823 -0.067 0.000 0.654 280 V HN 0.455 nan 8.190 nan 0.000 0.451 281 E N -0.999 119.054 120.200 -0.245 0.000 2.110 281 E HA -0.245 4.111 4.350 0.010 0.000 0.193 281 E C 1.763 178.302 176.600 -0.103 0.000 0.988 281 E CA 1.408 57.670 56.400 -0.229 0.000 0.804 281 E CB -0.335 29.149 29.700 -0.359 0.000 0.745 281 E HN 0.829 nan 8.360 nan 0.000 0.458 282 W N 1.820 122.987 121.300 -0.220 0.000 2.354 282 W HA -0.189 4.476 4.660 0.009 0.000 0.315 282 W C 2.403 178.773 176.519 -0.248 0.000 1.206 282 W CA 2.572 59.799 57.345 -0.197 0.000 1.290 282 W CB -0.550 28.798 29.460 -0.187 0.000 1.152 282 W HN 0.035 nan 8.180 nan 0.000 0.489 283 A N 0.667 123.257 122.820 -0.382 0.000 1.940 283 A HA -0.223 4.102 4.320 0.010 0.000 0.219 283 A C 1.982 179.178 177.584 -0.646 0.000 1.176 283 A CA 1.979 53.460 52.037 -0.927 0.000 0.631 283 A CB -0.779 17.618 19.000 -1.005 0.000 0.814 283 A HN 0.403 nan 8.150 nan 0.000 0.446 284 K N -0.670 119.582 120.400 -0.247 0.000 2.209 284 K HA -0.100 4.226 4.320 0.010 0.000 0.204 284 K C 1.958 178.496 176.600 -0.102 0.000 1.048 284 K CA 1.234 57.508 56.287 -0.023 0.000 0.940 284 K CB -0.132 32.363 32.500 -0.009 0.000 0.729 284 K HN 0.433 nan 8.250 nan 0.000 0.451 285 R N 0.358 120.715 120.500 -0.239 0.000 2.275 285 R HA 0.096 4.442 4.340 0.010 0.000 0.199 285 R C 0.404 176.534 176.300 -0.284 0.000 0.989 285 R CA 0.066 56.029 56.100 -0.227 0.000 1.016 285 R CB 0.187 30.355 30.300 -0.218 0.000 0.918 285 R HN 0.023 nan 8.270 nan 0.000 0.473 286 I N 3.385 123.704 120.570 -0.419 0.000 2.581 286 I HA 0.073 4.248 4.170 0.010 0.000 0.285 286 I C -2.096 173.967 176.117 -0.090 0.000 1.129 286 I CA -2.988 58.092 61.300 -0.366 0.000 1.397 286 I CB 0.100 37.738 38.000 -0.604 0.000 1.399 286 I HN -0.286 nan 8.210 nan 0.000 0.537 287 P HA -0.068 nan 4.420 nan 0.000 0.259 287 P C 0.258 177.524 177.300 -0.057 0.000 1.163 287 P CA 0.878 63.861 63.100 -0.194 0.000 0.760 287 P CB 0.094 31.672 31.700 -0.204 0.000 0.762 288 H N -0.121 119.002 119.070 0.088 0.000 3.882 288 H HA -0.223 4.339 4.556 0.010 0.000 0.165 288 H C 1.122 176.544 175.328 0.156 0.000 0.896 288 H CA 1.165 57.257 56.048 0.072 0.000 1.243 288 H CB -2.097 27.656 29.762 -0.015 0.000 0.958 288 H HN 0.436 nan 8.280 nan 0.000 0.400 289 F N 2.244 122.318 119.950 0.206 0.000 2.069 289 F HA -0.152 4.381 4.527 0.009 0.000 0.298 289 F C 2.320 178.178 175.800 0.098 0.000 1.113 289 F CA 2.209 60.332 58.000 0.206 0.000 1.214 289 F CB -0.224 38.796 39.000 0.033 0.000 0.978 289 F HN 0.073 nan 8.300 nan 0.000 0.474 290 S N -0.280 115.449 115.700 0.050 0.000 2.507 290 S HA -0.133 4.343 4.470 0.010 0.000 0.235 290 S C 1.537 176.092 174.600 -0.076 0.000 0.988 290 S CA 0.955 59.118 58.200 -0.061 0.000 0.944 290 S CB -0.473 62.741 63.200 0.022 0.000 0.762 290 S HN 0.524 nan 8.310 nan 0.000 0.526 291 E N 0.389 120.571 120.200 -0.029 0.000 2.478 291 E HA 0.137 4.493 4.350 0.010 0.000 0.194 291 E C 0.019 176.583 176.600 -0.059 0.000 1.045 291 E CA 0.031 56.422 56.400 -0.015 0.000 0.868 291 E CB 0.091 29.826 29.700 0.058 0.000 0.885 291 E HN 0.443 nan 8.360 nan 0.000 0.505 292 L N 1.366 122.516 121.223 -0.122 0.000 2.456 292 L HA 0.261 4.607 4.340 0.010 0.000 0.257 292 L C -2.118 174.671 176.870 -0.135 0.000 1.162 292 L CA -2.242 52.518 54.840 -0.133 0.000 0.808 292 L CB 0.081 42.034 42.059 -0.177 0.000 1.136 292 L HN -0.241 nan 8.230 nan 0.000 0.466 293 P HA 0.002 nan 4.420 nan 0.000 0.269 293 P C 0.367 177.610 177.300 -0.096 0.000 1.209 293 P CA -0.341 62.714 63.100 -0.075 0.000 0.776 293 P CB 0.606 32.276 31.700 -0.049 0.000 0.876 294 L N 2.261 123.440 121.223 -0.072 0.000 1.989 294 L HA -0.219 4.127 4.340 0.010 0.000 0.211 294 L C 1.692 178.536 176.870 -0.043 0.000 1.071 294 L CA 2.069 56.870 54.840 -0.064 0.000 0.749 294 L CB -1.035 41.004 42.059 -0.033 0.000 0.890 294 L HN 0.386 nan 8.230 nan 0.000 0.431 295 D N -0.563 119.823 120.400 -0.023 0.000 2.158 295 D HA -0.198 4.447 4.640 0.010 0.000 0.197 295 D C 1.793 178.094 176.300 0.002 0.000 0.995 295 D CA 1.339 55.337 54.000 -0.003 0.000 0.846 295 D CB -0.209 40.592 40.800 0.001 0.000 0.941 295 D HN 0.366 nan 8.370 nan 0.000 0.456 296 D N 0.194 120.582 120.400 -0.020 0.000 2.144 296 D HA -0.086 4.560 4.640 0.010 0.000 0.200 296 D C 2.131 178.426 176.300 -0.009 0.000 0.978 296 D CA 0.613 54.608 54.000 -0.009 0.000 0.833 296 D CB -0.149 40.635 40.800 -0.028 0.000 0.961 296 D HN 0.320 nan 8.370 nan 0.000 0.470 297 Q N 0.055 119.797 119.800 -0.098 0.000 2.050 297 Q HA -0.115 4.231 4.340 0.010 0.000 0.202 297 Q C 2.440 178.529 176.000 0.149 0.000 0.980 297 Q CA 1.554 57.282 55.803 -0.125 0.000 0.840 297 Q CB -0.103 28.434 28.738 -0.335 0.000 0.898 297 Q HN 0.351 nan 8.270 nan 0.000 0.424 298 V N -0.829 119.143 119.914 0.097 0.000 2.427 298 V HA -0.164 3.962 4.120 0.010 0.000 0.248 298 V C 2.004 178.177 176.094 0.132 0.000 1.051 298 V CA 1.424 63.798 62.300 0.123 0.000 1.048 298 V CB -0.684 31.186 31.823 0.077 0.000 0.666 298 V HN 0.421 nan 8.190 nan 0.000 0.456 299 I N -0.207 120.428 120.570 0.108 0.000 2.493 299 I HA -0.130 4.046 4.170 0.010 0.000 0.254 299 I C 2.170 178.373 176.117 0.143 0.000 1.160 299 I CA 1.827 63.193 61.300 0.110 0.000 1.445 299 I CB -0.258 37.791 38.000 0.081 0.000 1.086 299 I HN 0.350 nan 8.210 nan 0.000 0.433 300 L N 0.065 121.396 121.223 0.181 0.000 2.131 300 L HA -0.143 4.203 4.340 0.010 0.000 0.206 300 L C 2.601 179.599 176.870 0.213 0.000 1.087 300 L CA 0.818 55.788 54.840 0.216 0.000 0.767 300 L CB -0.363 41.890 42.059 0.323 0.000 0.917 300 L HN 0.226 nan 8.230 nan 0.000 0.441 301 L N 0.040 121.411 121.223 0.247 0.000 2.093 301 L HA -0.166 4.179 4.340 0.010 0.000 0.208 301 L C 2.802 179.837 176.870 0.276 0.000 1.085 301 L CA 1.182 56.156 54.840 0.222 0.000 0.755 301 L CB -0.403 41.784 42.059 0.212 0.000 0.904 301 L HN 0.356 nan 8.230 nan 0.000 0.435 302 R N 0.073 120.734 120.500 0.267 0.000 2.240 302 R HA 0.061 4.407 4.340 0.010 0.000 0.203 302 R C 1.879 178.404 176.300 0.376 0.000 1.011 302 R CA 0.919 57.258 56.100 0.399 0.000 1.007 302 R CB -0.278 30.165 30.300 0.239 0.000 0.911 302 R HN 0.197 nan 8.270 nan 0.000 0.468 303 A N 0.932 123.873 122.820 0.202 0.000 2.081 303 A HA 0.195 4.521 4.320 0.010 0.000 0.214 303 A C 2.023 179.607 177.584 0.001 0.000 1.158 303 A CA 0.818 52.911 52.037 0.094 0.000 0.724 303 A CB -0.029 19.020 19.000 0.082 0.000 0.826 303 A HN 0.495 nan 8.150 nan 0.000 0.463 304 G N -1.337 107.485 108.800 0.036 0.000 3.079 304 G HA2 0.094 4.060 3.960 0.010 0.000 0.233 304 G HA3 0.094 4.060 3.960 0.010 0.000 0.233 304 G C 1.234 176.076 174.900 -0.098 0.000 1.062 304 G CA 0.479 45.546 45.100 -0.055 0.000 0.809 304 G HN 0.686 nan 8.290 nan 0.000 0.535 305 W N 1.821 123.106 121.300 -0.025 0.000 2.321 305 W HA -0.239 4.426 4.660 0.008 0.000 0.306 305 W C 1.401 177.882 176.519 -0.064 0.000 1.217 305 W CA 1.054 58.368 57.345 -0.050 0.000 1.257 305 W CB -0.851 28.590 29.460 -0.031 0.000 1.145 305 W HN 0.265 nan 8.180 nan 0.000 0.509 306 N N 1.085 119.112 118.700 -1.122 0.000 2.025 306 N HA -0.236 4.510 4.740 0.010 0.000 0.194 306 N C 1.811 177.064 175.510 -0.428 0.000 1.044 306 N CA 2.788 55.246 53.050 -0.987 0.000 0.851 306 N CB -0.694 37.105 38.487 -1.146 0.000 1.036 306 N HN 0.313 nan 8.380 nan 0.000 0.422 307 E N -0.839 119.137 120.200 -0.374 0.000 2.153 307 E HA -0.129 4.227 4.350 0.010 0.000 0.194 307 E C 1.618 178.053 176.600 -0.274 0.000 0.988 307 E CA 0.491 56.719 56.400 -0.285 0.000 0.811 307 E CB -0.007 29.556 29.700 -0.227 0.000 0.746 307 E HN 0.259 nan 8.360 nan 0.000 0.466 308 L N 0.350 121.426 121.223 -0.244 0.000 2.046 308 L HA -0.164 4.182 4.340 0.010 0.000 0.208 308 L C 2.175 178.861 176.870 -0.307 0.000 1.077 308 L CA 1.318 55.989 54.840 -0.282 0.000 0.747 308 L CB -0.820 41.084 42.059 -0.260 0.000 0.896 308 L HN 0.187 nan 8.230 nan 0.000 0.432 309 L N -0.879 120.215 121.223 -0.213 0.000 2.044 309 L HA -0.115 4.231 4.340 0.010 0.000 0.205 309 L C 2.433 179.071 176.870 -0.386 0.000 1.075 309 L CA 1.475 56.223 54.840 -0.154 0.000 0.747 309 L CB -0.636 41.447 42.059 0.040 0.000 0.903 309 L HN 0.134 nan 8.230 nan 0.000 0.435 310 I N -0.848 119.416 120.570 -0.511 0.000 2.286 310 I HA -0.313 3.863 4.170 0.010 0.000 0.248 310 I C 2.511 178.067 176.117 -0.935 0.000 1.115 310 I CA 1.175 61.843 61.300 -1.054 0.000 1.392 310 I CB -0.505 37.139 38.000 -0.593 0.000 1.065 310 I HN 0.225 nan 8.210 nan 0.000 0.418 311 A N -0.024 122.480 122.820 -0.526 0.000 1.933 311 A HA -0.171 4.155 4.320 0.010 0.000 0.218 311 A C 2.488 179.886 177.584 -0.310 0.000 1.175 311 A CA 2.053 53.870 52.037 -0.366 0.000 0.628 311 A CB -0.572 18.261 19.000 -0.279 0.000 0.814 311 A HN 0.374 nan 8.150 nan 0.000 0.444 312 S N -0.150 115.350 115.700 -0.334 0.000 2.345 312 S HA -0.097 4.379 4.470 0.010 0.000 0.220 312 S C 1.611 176.182 174.600 -0.047 0.000 1.031 312 S CA 1.579 59.664 58.200 -0.193 0.000 0.996 312 S CB -0.571 62.511 63.200 -0.197 0.000 0.882 312 S HN 0.865 nan 8.310 nan 0.000 0.445 313 F N 1.830 121.761 119.950 -0.032 0.000 2.502 313 F HA 0.251 4.783 4.527 0.009 0.000 0.298 313 F C 1.941 177.722 175.800 -0.032 0.000 1.111 313 F CA 0.164 58.156 58.000 -0.012 0.000 1.445 313 F CB -1.133 37.878 39.000 0.018 0.000 1.081 313 F HN -0.010 nan 8.300 nan 0.000 0.558 314 S N -0.219 115.483 115.700 0.004 0.000 2.362 314 S HA -0.173 4.303 4.470 0.010 0.000 0.221 314 S C 2.026 176.639 174.600 0.023 0.000 1.032 314 S CA 1.044 59.254 58.200 0.017 0.000 0.973 314 S CB -0.787 62.315 63.200 -0.164 0.000 0.849 314 S HN 0.628 nan 8.310 nan 0.000 0.465 315 H N 1.638 120.670 119.070 -0.063 0.000 2.387 315 H HA 0.070 4.632 4.556 0.010 0.000 0.299 315 H C 2.361 177.689 175.328 -0.000 0.000 1.090 315 H CA 1.350 57.374 56.048 -0.040 0.000 1.332 315 H CB -0.082 29.644 29.762 -0.060 0.000 1.386 315 H HN 0.226 nan 8.280 nan 0.000 0.516 316 R N 0.179 120.743 120.500 0.107 0.000 2.148 316 R HA -0.040 4.306 4.340 0.010 0.000 0.227 316 R C 1.801 178.121 176.300 0.034 0.000 1.103 316 R CA 1.118 57.268 56.100 0.084 0.000 0.983 316 R CB 0.139 30.511 30.300 0.121 0.000 0.874 316 R HN 0.136 nan 8.270 nan 0.000 0.451 317 S N 0.532 116.252 115.700 0.034 0.000 2.603 317 S HA 0.079 4.555 4.470 0.010 0.000 0.220 317 S C 1.563 176.153 174.600 -0.016 0.000 0.967 317 S CA 0.064 58.275 58.200 0.019 0.000 0.920 317 S CB 0.012 63.227 63.200 0.025 0.000 0.773 317 S HN 0.298 nan 8.310 nan 0.000 0.529 318 I N 1.765 122.290 120.570 -0.074 0.000 2.300 318 I HA -0.281 3.895 4.170 0.010 0.000 0.252 318 I C 2.401 178.492 176.117 -0.044 0.000 1.119 318 I CA 1.245 62.487 61.300 -0.097 0.000 1.384 318 I CB -0.313 37.560 38.000 -0.212 0.000 1.062 318 I HN 0.307 nan 8.210 nan 0.000 0.426 319 A N -0.035 122.773 122.820 -0.021 0.000 2.235 319 A HA 0.210 4.536 4.320 0.010 0.000 0.208 319 A C 0.819 178.429 177.584 0.043 0.000 1.172 319 A CA 0.410 52.454 52.037 0.012 0.000 0.786 319 A CB -0.196 18.817 19.000 0.022 0.000 0.804 319 A HN 0.166 nan 8.150 nan 0.000 0.479 320 V N -0.278 119.668 119.914 0.053 0.000 2.960 320 V HA 0.341 4.467 4.120 0.010 0.000 0.315 320 V C -0.153 175.989 176.094 0.080 0.000 1.087 320 V CA -0.966 61.394 62.300 0.100 0.000 0.982 320 V CB 2.086 34.002 31.823 0.156 0.000 1.039 320 V HN 0.374 nan 8.190 nan 0.000 0.437 321 K N 1.935 122.400 120.400 0.108 0.000 2.235 321 K HA 0.309 4.635 4.320 0.010 0.000 0.266 321 K C -0.354 176.293 176.600 0.079 0.000 0.980 321 K CA -0.327 56.009 56.287 0.082 0.000 0.849 321 K CB 0.749 33.298 32.500 0.081 0.000 1.098 321 K HN 0.741 nan 8.250 nan 0.000 0.445 322 D N 1.718 122.137 120.400 0.032 0.000 2.792 322 D HA -0.188 4.458 4.640 0.010 0.000 0.231 322 D C -0.178 176.060 176.300 -0.104 0.000 1.160 322 D CA 1.645 55.630 54.000 -0.025 0.000 0.697 322 D CB -0.873 39.886 40.800 -0.069 0.000 1.070 322 D HN 0.805 nan 8.370 nan 0.000 0.426 323 G N -1.088 107.720 108.800 0.014 0.000 2.708 323 G HA2 0.750 4.716 3.960 0.010 0.000 0.289 323 G HA3 0.750 4.716 3.960 0.010 0.000 0.289 323 G C -0.932 173.920 174.900 -0.080 0.000 1.416 323 G CA -0.748 44.334 45.100 -0.030 0.000 0.829 323 G HN 0.127 nan 8.290 nan 0.000 0.480 324 I N 0.045 120.495 120.570 -0.201 0.000 2.582 324 I HA 0.385 4.561 4.170 0.010 0.000 0.292 324 I C -0.820 175.162 176.117 -0.224 0.000 1.066 324 I CA -0.690 60.498 61.300 -0.186 0.000 1.053 324 I CB 2.505 40.347 38.000 -0.263 0.000 1.241 324 I HN 0.117 nan 8.210 nan 0.000 0.421 325 L N 6.204 127.373 121.223 -0.091 0.000 2.287 325 L HA 0.464 4.810 4.340 0.010 0.000 0.287 325 L C -0.638 176.234 176.870 0.003 0.000 1.022 325 L CA -0.719 54.108 54.840 -0.022 0.000 0.814 325 L CB 1.387 43.476 42.059 0.050 0.000 1.217 325 L HN 0.333 nan 8.230 nan 0.000 0.420 326 L N 1.830 123.048 121.223 -0.008 0.000 2.448 326 L HA 0.453 4.799 4.340 0.010 0.000 0.258 326 L C 1.432 178.332 176.870 0.050 0.000 1.104 326 L CA 0.505 55.356 54.840 0.019 0.000 0.800 326 L CB 0.979 43.033 42.059 -0.008 0.000 1.241 326 L HN 0.697 nan 8.230 nan 0.000 0.472 327 A N -0.032 122.822 122.820 0.057 0.000 1.884 327 A HA -0.250 4.076 4.320 0.010 0.000 0.219 327 A C 1.839 179.448 177.584 0.042 0.000 1.197 327 A CA 2.623 54.690 52.037 0.050 0.000 0.637 327 A CB -1.400 17.626 19.000 0.043 0.000 0.827 327 A HN 0.873 nan 8.150 nan 0.000 0.450 328 T N -3.608 110.967 114.554 0.035 0.000 3.227 328 T HA 0.359 4.715 4.350 0.010 0.000 0.257 328 T C 1.368 176.091 174.700 0.038 0.000 1.162 328 T CA 1.080 63.199 62.100 0.031 0.000 1.051 328 T CB -0.381 68.501 68.868 0.023 0.000 0.953 328 T HN 1.910 nan 8.240 nan 0.000 0.535 329 G N 0.541 109.370 108.800 0.047 0.000 2.157 329 G HA2 -0.212 3.754 3.960 0.010 0.000 0.248 329 G HA3 -0.212 3.754 3.960 0.010 0.000 0.248 329 G C -0.122 174.823 174.900 0.074 0.000 0.979 329 G CA -0.027 45.109 45.100 0.060 0.000 0.650 329 G HN 0.782 nan 8.290 nan 0.000 0.529 330 L N 2.120 123.380 121.223 0.061 0.000 2.410 330 L HA 0.614 4.960 4.340 0.010 0.000 0.273 330 L C 0.343 177.273 176.870 0.100 0.000 1.152 330 L CA -0.719 54.163 54.840 0.070 0.000 0.855 330 L CB 0.462 42.544 42.059 0.038 0.000 1.129 330 L HN 0.324 nan 8.230 nan 0.000 0.463 331 H N 4.881 123.968 119.070 0.029 0.000 2.469 331 H HA 0.573 5.135 4.556 0.010 0.000 0.342 331 H C -1.616 173.744 175.328 0.054 0.000 1.115 331 H CA -0.654 55.422 56.048 0.046 0.000 1.204 331 H CB 1.773 31.568 29.762 0.055 0.000 1.492 331 H HN 0.491 nan 8.280 nan 0.000 0.499 332 V N 6.394 126.196 119.914 -0.188 0.000 2.483 332 V HA 0.130 4.256 4.120 0.010 0.000 0.297 332 V C 0.116 176.179 176.094 -0.052 0.000 1.027 332 V CA -0.811 61.477 62.300 -0.020 0.000 0.855 332 V CB 1.409 33.229 31.823 -0.005 0.000 0.995 332 V HN 0.766 nan 8.190 nan 0.000 0.424 333 H N 5.135 124.211 119.070 0.010 0.000 2.482 333 H HA 0.318 4.880 4.556 0.010 0.000 0.344 333 H C 1.317 176.472 175.328 -0.288 0.000 1.151 333 H CA -0.476 55.592 56.048 0.033 0.000 1.300 333 H CB 1.646 31.493 29.762 0.142 0.000 1.494 333 H HN 0.747 nan 8.280 nan 0.000 0.542 334 R N 2.650 122.800 120.500 -0.584 0.000 2.200 334 R HA -0.149 4.197 4.340 0.010 0.000 0.234 334 R C 0.985 177.201 176.300 -0.141 0.000 1.127 334 R CA 1.728 57.467 56.100 -0.601 0.000 0.989 334 R CB -0.382 29.829 30.300 -0.148 0.000 0.869 334 R HN 0.611 nan 8.270 nan 0.000 0.459 335 N N 0.744 119.578 118.700 0.223 0.000 2.069 335 N HA -0.136 4.610 4.740 0.010 0.000 0.191 335 N C 1.508 177.014 175.510 -0.006 0.000 1.031 335 N CA 1.703 54.818 53.050 0.108 0.000 0.852 335 N CB -0.073 38.450 38.487 0.061 0.000 1.018 335 N HN 0.234 nan 8.380 nan 0.000 0.423 336 S N 0.781 116.440 115.700 -0.068 0.000 2.368 336 S HA -0.128 4.348 4.470 0.010 0.000 0.225 336 S C 2.166 176.651 174.600 -0.191 0.000 1.030 336 S CA 1.107 59.237 58.200 -0.116 0.000 0.999 336 S CB -0.315 62.815 63.200 -0.117 0.000 0.844 336 S HN 0.460 nan 8.310 nan 0.000 0.459 337 A N 1.436 124.033 122.820 -0.371 0.000 1.877 337 A HA -0.157 4.169 4.320 0.010 0.000 0.216 337 A C 1.829 179.273 177.584 -0.232 0.000 1.186 337 A CA 1.799 53.601 52.037 -0.391 0.000 0.620 337 A CB -0.971 17.611 19.000 -0.698 0.000 0.822 337 A HN 0.544 nan 8.150 nan 0.000 0.443 338 H N -1.058 117.906 119.070 -0.176 0.000 2.387 338 H HA -0.059 4.503 4.556 0.011 0.000 0.299 338 H C 2.601 177.888 175.328 -0.069 0.000 1.090 338 H CA 1.659 57.654 56.048 -0.088 0.000 1.332 338 H CB -0.033 29.692 29.762 -0.063 0.000 1.386 338 H HN 0.502 nan 8.280 nan 0.000 0.516 339 S N -0.348 115.375 115.700 0.038 0.000 2.382 339 S HA -0.104 4.372 4.470 0.010 0.000 0.228 339 S C 2.207 176.796 174.600 -0.019 0.000 1.027 339 S CA 0.818 59.022 58.200 0.007 0.000 0.991 339 S CB -0.312 62.883 63.200 -0.009 0.000 0.823 339 S HN 0.516 nan 8.310 nan 0.000 0.469 340 A N -0.433 122.355 122.820 -0.052 0.000 2.206 340 A HA 0.468 4.794 4.320 0.010 0.000 0.211 340 A C 1.698 179.251 177.584 -0.051 0.000 1.158 340 A CA 1.054 53.057 52.037 -0.056 0.000 0.761 340 A CB -0.889 18.056 19.000 -0.091 0.000 0.801 340 A HN 1.264 nan 8.150 nan 0.000 0.473 341 G N -1.775 106.988 108.800 -0.061 0.000 2.176 341 G HA2 -0.216 3.750 3.960 0.010 0.000 0.232 341 G HA3 -0.216 3.750 3.960 0.010 0.000 0.232 341 G C 0.656 175.499 174.900 -0.096 0.000 0.986 341 G CA 0.613 45.676 45.100 -0.062 0.000 0.643 341 G HN 1.602 nan 8.290 nan 0.000 0.522 342 V N -1.256 118.592 119.914 -0.111 0.000 2.933 342 V HA 0.740 4.866 4.120 0.010 0.000 0.374 342 V C 1.681 177.715 176.094 -0.101 0.000 1.321 342 V CA 0.950 63.216 62.300 -0.056 0.000 1.290 342 V CB -0.021 31.819 31.823 0.028 0.000 1.346 342 V HN 0.740 nan 8.190 nan 0.000 0.560 343 G N 0.924 109.499 108.800 -0.374 0.000 2.403 343 G HA2 -0.033 3.932 3.960 0.010 0.000 0.216 343 G HA3 -0.033 3.932 3.960 0.010 0.000 0.216 343 G C 1.507 176.119 174.900 -0.480 0.000 1.154 343 G CA 1.076 45.626 45.100 -0.916 0.000 0.784 343 G HN 0.821 nan 8.290 nan 0.000 0.538 344 A N 0.727 123.404 122.820 -0.240 0.000 1.898 344 A HA 0.044 4.370 4.320 0.010 0.000 0.216 344 A C 2.315 179.900 177.584 0.001 0.000 1.181 344 A CA 1.553 53.554 52.037 -0.061 0.000 0.620 344 A CB -0.345 18.620 19.000 -0.057 0.000 0.819 344 A HN 0.409 nan 8.150 nan 0.000 0.442 345 I N -1.821 118.759 120.570 0.018 0.000 2.315 345 I HA -0.120 4.056 4.170 0.010 0.000 0.248 345 I C 2.024 178.165 176.117 0.040 0.000 1.117 345 I CA 1.118 62.423 61.300 0.008 0.000 1.404 345 I CB -0.481 37.521 38.000 0.004 0.000 1.071 345 I HN 0.345 nan 8.210 nan 0.000 0.419 346 F N 1.382 121.374 119.950 0.071 0.000 2.171 346 F HA -0.228 4.305 4.527 0.009 0.000 0.300 346 F C 2.067 177.891 175.800 0.041 0.000 1.090 346 F CA 1.899 59.979 58.000 0.132 0.000 1.293 346 F CB -0.350 38.740 39.000 0.149 0.000 1.013 346 F HN 0.150 nan 8.300 nan 0.000 0.486 347 D N -0.382 120.180 120.400 0.269 0.000 2.224 347 D HA -0.062 4.584 4.640 0.010 0.000 0.205 347 D C 2.340 178.666 176.300 0.043 0.000 0.965 347 D CA 0.680 54.791 54.000 0.184 0.000 0.852 347 D CB -0.207 40.715 40.800 0.203 0.000 0.947 347 D HN 0.339 nan 8.370 nan 0.000 0.494 348 R N 0.266 120.764 120.500 -0.004 0.000 2.092 348 R HA -0.036 4.310 4.340 0.010 0.000 0.231 348 R C 2.293 178.533 176.300 -0.101 0.000 1.119 348 R CA 0.515 56.583 56.100 -0.053 0.000 0.970 348 R CB -0.234 30.024 30.300 -0.071 0.000 0.864 348 R HN 0.073 nan 8.270 nan 0.000 0.440 349 V N 1.755 121.574 119.914 -0.159 0.000 2.287 349 V HA -0.251 3.875 4.120 0.010 0.000 0.248 349 V C 2.348 178.350 176.094 -0.153 0.000 1.053 349 V CA 1.714 63.896 62.300 -0.197 0.000 1.027 349 V CB -0.446 31.208 31.823 -0.283 0.000 0.646 349 V HN 0.281 nan 8.190 nan 0.000 0.447 350 L N 0.439 121.576 121.223 -0.145 0.000 2.046 350 L HA -0.161 4.185 4.340 0.010 0.000 0.208 350 L C 2.731 179.574 176.870 -0.046 0.000 1.077 350 L CA 2.207 56.998 54.840 -0.082 0.000 0.747 350 L CB -1.008 41.041 42.059 -0.017 0.000 0.896 350 L HN 0.607 nan 8.230 nan 0.000 0.432 351 T N -4.156 110.378 114.554 -0.034 0.000 3.009 351 T HA -0.022 4.334 4.350 0.010 0.000 0.258 351 T C 1.571 176.246 174.700 -0.041 0.000 1.063 351 T CA 0.474 62.558 62.100 -0.026 0.000 1.139 351 T CB 0.021 68.884 68.868 -0.008 0.000 0.890 351 T HN 0.314 nan 8.240 nan 0.000 0.471 352 E N -0.013 120.152 120.200 -0.057 0.000 2.276 352 E HA 0.193 4.549 4.350 0.010 0.000 0.193 352 E C 1.360 177.914 176.600 -0.078 0.000 0.983 352 E CA 0.233 56.593 56.400 -0.066 0.000 0.861 352 E CB 0.201 29.857 29.700 -0.074 0.000 0.817 352 E HN 0.263 nan 8.360 nan 0.000 0.485 353 L N -0.587 120.582 121.223 -0.090 0.000 2.630 353 L HA 0.027 4.373 4.340 0.010 0.000 0.180 353 L C 2.102 178.925 176.870 -0.077 0.000 1.221 353 L CA 0.649 55.432 54.840 -0.096 0.000 0.853 353 L CB -0.849 41.130 42.059 -0.134 0.000 1.172 353 L HN -0.084 nan 8.230 nan 0.000 0.508 354 V N -0.594 119.273 119.914 -0.078 0.000 2.220 354 V HA -0.354 3.772 4.120 0.010 0.000 0.250 354 V C 2.709 178.769 176.094 -0.057 0.000 1.056 354 V CA 2.257 64.517 62.300 -0.065 0.000 1.016 354 V CB -1.081 30.706 31.823 -0.060 0.000 0.639 354 V HN 0.587 nan 8.190 nan 0.000 0.446 355 S N -0.688 114.984 115.700 -0.047 0.000 2.365 355 S HA -0.273 4.203 4.470 0.010 0.000 0.225 355 S C 2.118 176.696 174.600 -0.037 0.000 1.039 355 S CA 1.818 59.997 58.200 -0.035 0.000 1.033 355 S CB -0.282 62.903 63.200 -0.026 0.000 0.887 355 S HN 0.499 nan 8.310 nan 0.000 0.447 356 K N 0.780 121.155 120.400 -0.041 0.000 2.057 356 K HA 0.028 4.354 4.320 0.010 0.000 0.207 356 K C 2.174 178.751 176.600 -0.038 0.000 1.049 356 K CA 1.411 57.674 56.287 -0.040 0.000 0.931 356 K CB -0.695 31.777 32.500 -0.046 0.000 0.714 356 K HN 0.515 nan 8.250 nan 0.000 0.440 357 M N 0.044 119.620 119.600 -0.040 0.000 2.159 357 M HA -0.119 4.367 4.480 0.010 0.000 0.263 357 M C 2.378 178.651 176.300 -0.044 0.000 1.063 357 M CA 1.365 56.648 55.300 -0.027 0.000 1.110 357 M CB -0.226 32.361 32.600 -0.021 0.000 1.374 357 M HN 0.079 nan 8.290 nan 0.000 0.411 358 R N 0.731 121.197 120.500 -0.057 0.000 2.070 358 R HA -0.167 4.179 4.340 0.010 0.000 0.233 358 R C 1.463 177.745 176.300 -0.030 0.000 1.137 358 R CA 1.990 58.059 56.100 -0.051 0.000 0.945 358 R CB -0.206 30.067 30.300 -0.044 0.000 0.845 358 R HN 0.274 nan 8.270 nan 0.000 0.430 359 D N 0.731 121.115 120.400 -0.026 0.000 2.178 359 D HA -0.190 4.456 4.640 0.010 0.000 0.201 359 D C 1.765 178.052 176.300 -0.022 0.000 0.980 359 D CA 1.736 55.724 54.000 -0.020 0.000 0.842 359 D CB -0.109 40.679 40.800 -0.020 0.000 0.948 359 D HN 0.522 nan 8.370 nan 0.000 0.472 360 M N -1.200 118.382 119.600 -0.030 0.000 2.428 360 M HA 0.209 4.695 4.480 0.010 0.000 0.239 360 M C -0.277 175.996 176.300 -0.045 0.000 1.121 360 M CA 0.152 55.425 55.300 -0.046 0.000 1.019 360 M CB 0.302 32.865 32.600 -0.061 0.000 1.485 360 M HN -0.291 nan 8.290 nan 0.000 0.484 361 Q N 1.938 121.730 119.800 -0.014 0.000 2.451 361 Q HA -0.134 4.212 4.340 0.010 0.000 0.305 361 Q C -0.162 175.869 176.000 0.051 0.000 1.345 361 Q CA 0.658 56.473 55.803 0.019 0.000 0.854 361 Q CB -1.507 27.258 28.738 0.044 0.000 1.162 361 Q HN 0.790 nan 8.270 nan 0.000 0.440 362 M N 2.014 121.648 119.600 0.056 0.000 2.284 362 M HA -0.010 4.476 4.480 0.010 0.000 0.351 362 M C 0.446 176.905 176.300 0.266 0.000 1.443 362 M CA 0.650 56.020 55.300 0.116 0.000 1.031 362 M CB 0.322 33.000 32.600 0.130 0.000 1.893 362 M HN 0.270 nan 8.290 nan 0.000 0.456 363 D N 4.376 124.915 120.400 0.230 0.000 2.432 363 D HA 0.223 4.869 4.640 0.010 0.000 0.258 363 D C 0.263 176.596 176.300 0.056 0.000 1.146 363 D CA -0.475 53.671 54.000 0.243 0.000 1.015 363 D CB 0.658 41.630 40.800 0.287 0.000 1.107 363 D HN 0.570 nan 8.370 nan 0.000 0.529 364 K N -0.922 119.477 120.400 -0.002 0.000 2.211 364 K HA -0.079 4.247 4.320 0.010 0.000 0.203 364 K C 1.796 178.317 176.600 -0.131 0.000 1.050 364 K CA 1.281 57.469 56.287 -0.165 0.000 0.945 364 K CB -0.251 32.212 32.500 -0.061 0.000 0.732 364 K HN 0.442 nan 8.250 nan 0.000 0.451 365 T N 1.482 115.977 114.554 -0.099 0.000 2.701 365 T HA -0.123 4.233 4.350 0.010 0.000 0.263 365 T C 1.572 176.134 174.700 -0.231 0.000 1.040 365 T CA 1.308 63.271 62.100 -0.227 0.000 1.147 365 T CB -0.152 68.418 68.868 -0.496 0.000 0.865 365 T HN 0.322 nan 8.240 nan 0.000 0.426 366 E N 0.820 120.927 120.200 -0.156 0.000 2.118 366 E HA -0.126 4.230 4.350 0.010 0.000 0.195 366 E C 2.158 178.727 176.600 -0.052 0.000 0.992 366 E CA 0.840 57.213 56.400 -0.044 0.000 0.804 366 E CB -0.303 29.448 29.700 0.087 0.000 0.741 366 E HN 0.227 nan 8.360 nan 0.000 0.458 367 L N 0.871 122.020 121.223 -0.123 0.000 2.046 367 L HA -0.057 4.289 4.340 0.010 0.000 0.208 367 L C 2.206 179.012 176.870 -0.107 0.000 1.077 367 L CA 2.233 56.967 54.840 -0.177 0.000 0.747 367 L CB -0.844 40.961 42.059 -0.423 0.000 0.896 367 L HN 0.089 nan 8.230 nan 0.000 0.432 368 G N -1.270 107.487 108.800 -0.071 0.000 2.418 368 G HA2 -0.270 3.696 3.960 0.010 0.000 0.217 368 G HA3 -0.270 3.696 3.960 0.010 0.000 0.217 368 G C 1.547 176.510 174.900 0.105 0.000 1.158 368 G CA 1.023 46.162 45.100 0.065 0.000 0.771 368 G HN 0.544 nan 8.290 nan 0.000 0.545 369 C N 0.123 119.445 119.300 0.035 0.000 2.457 369 C HA 0.167 4.633 4.460 0.010 0.000 0.278 369 C C 2.891 177.941 174.990 0.100 0.000 1.309 369 C CA 0.264 59.328 59.018 0.077 0.000 1.735 369 C CB -0.973 26.811 27.740 0.073 0.000 1.992 369 C HN 0.422 nan 8.230 nan 0.000 0.493 370 L N 0.342 121.598 121.223 0.054 0.000 2.046 370 L HA -0.146 4.200 4.340 0.010 0.000 0.208 370 L C 2.852 179.739 176.870 0.028 0.000 1.077 370 L CA 1.532 56.391 54.840 0.031 0.000 0.747 370 L CB -0.629 41.418 42.059 -0.021 0.000 0.896 370 L HN 0.353 nan 8.230 nan 0.000 0.432 371 R N -0.085 120.428 120.500 0.022 0.000 2.092 371 R HA -0.096 4.250 4.340 0.010 0.000 0.231 371 R C 2.432 178.851 176.300 0.198 0.000 1.119 371 R CA 1.227 57.338 56.100 0.019 0.000 0.970 371 R CB -0.454 29.750 30.300 -0.161 0.000 0.864 371 R HN 0.330 nan 8.270 nan 0.000 0.440 372 A N 1.249 124.212 122.820 0.237 0.000 1.930 372 A HA -0.115 4.211 4.320 0.010 0.000 0.217 372 A C 2.137 179.739 177.584 0.030 0.000 1.175 372 A CA 1.079 53.136 52.037 0.034 0.000 0.627 372 A CB -0.414 18.588 19.000 0.003 0.000 0.815 372 A HN 0.165 nan 8.150 nan 0.000 0.443 373 I N -0.667 119.991 120.570 0.145 0.000 2.179 373 I HA -0.219 3.957 4.170 0.010 0.000 0.242 373 I C 2.389 178.589 176.117 0.137 0.000 1.088 373 I CA 1.139 62.561 61.300 0.204 0.000 1.357 373 I CB -0.318 37.795 38.000 0.187 0.000 1.051 373 I HN 0.157 nan 8.210 nan 0.000 0.409 374 V N 0.818 120.772 119.914 0.066 0.000 2.287 374 V HA -0.306 3.820 4.120 0.010 0.000 0.248 374 V C 2.425 178.534 176.094 0.026 0.000 1.053 374 V CA 1.934 64.249 62.300 0.024 0.000 1.027 374 V CB -0.527 31.277 31.823 -0.032 0.000 0.646 374 V HN 0.371 nan 8.190 nan 0.000 0.447 375 L N -0.502 120.711 121.223 -0.016 0.000 1.989 375 L HA -0.109 4.237 4.340 0.010 0.000 0.211 375 L C 1.315 178.166 176.870 -0.032 0.000 1.071 375 L CA 1.929 56.711 54.840 -0.097 0.000 0.749 375 L CB -0.608 41.253 42.059 -0.331 0.000 0.890 375 L HN 0.275 nan 8.230 nan 0.000 0.431 376 F N 1.097 121.120 119.950 0.122 0.000 2.651 376 F HA 0.193 4.726 4.527 0.009 0.000 0.369 376 F C 0.653 176.511 175.800 0.096 0.000 1.187 376 F CA -0.765 57.309 58.000 0.122 0.000 1.335 376 F CB -1.716 37.346 39.000 0.104 0.000 1.707 376 F HN 0.158 nan 8.300 nan 0.000 0.637 377 N N 3.654 122.493 118.700 0.232 0.000 2.415 377 N HA 0.134 4.880 4.740 0.010 0.000 0.246 377 N C -1.619 173.974 175.510 0.138 0.000 1.078 377 N CA -2.279 50.861 53.050 0.150 0.000 0.942 377 N CB 1.075 39.619 38.487 0.095 0.000 1.140 377 N HN 0.028 nan 8.380 nan 0.000 0.501 378 P HA 0.038 nan 4.420 nan 0.000 0.241 378 P C -0.208 177.130 177.300 0.063 0.000 1.191 378 P CA 0.576 63.728 63.100 0.087 0.000 0.771 378 P CB 0.589 32.334 31.700 0.075 0.000 0.929 379 D N -0.363 120.072 120.400 0.058 0.000 2.349 379 D HA 0.024 4.670 4.640 0.010 0.000 0.215 379 D C 0.415 176.740 176.300 0.042 0.000 1.016 379 D CA 0.401 54.426 54.000 0.041 0.000 0.870 379 D CB -0.157 40.660 40.800 0.030 0.000 0.917 379 D HN 0.085 nan 8.370 nan 0.000 0.524 380 S N 1.418 117.152 115.700 0.056 0.000 2.563 380 S HA -0.006 4.470 4.470 0.010 0.000 0.294 380 S C 0.631 175.261 174.600 0.050 0.000 1.279 380 S CA 0.109 58.344 58.200 0.058 0.000 1.069 380 S CB 0.915 64.163 63.200 0.080 0.000 0.828 380 S HN 0.069 nan 8.310 nan 0.000 0.497 381 K N 1.523 121.950 120.400 0.045 0.000 2.326 381 K HA 0.324 4.649 4.320 0.010 0.000 0.275 381 K C 1.367 177.992 176.600 0.041 0.000 1.018 381 K CA 0.544 56.855 56.287 0.038 0.000 0.962 381 K CB 0.408 32.929 32.500 0.035 0.000 0.953 381 K HN 0.912 nan 8.250 nan 0.000 0.475 382 G N 1.372 110.192 108.800 0.033 0.000 2.184 382 G HA2 -0.266 3.700 3.960 0.010 0.000 0.264 382 G HA3 -0.266 3.700 3.960 0.010 0.000 0.264 382 G C -0.002 174.916 174.900 0.029 0.000 0.975 382 G CA 0.540 45.658 45.100 0.030 0.000 0.642 382 G HN 0.496 nan 8.290 nan 0.000 0.536 383 L N -0.200 121.043 121.223 0.034 0.000 2.397 383 L HA 0.752 5.098 4.340 0.010 0.000 0.271 383 L C 1.543 178.424 176.870 0.018 0.000 1.148 383 L CA 0.460 55.318 54.840 0.030 0.000 0.825 383 L CB 0.853 42.938 42.059 0.043 0.000 1.117 383 L HN 0.435 nan 8.230 nan 0.000 0.456 384 S N 0.276 115.982 115.700 0.009 0.000 2.474 384 S HA -0.044 4.432 4.470 0.010 0.000 0.235 384 S C 0.819 175.417 174.600 -0.002 0.000 0.997 384 S CA 0.837 59.038 58.200 0.002 0.000 0.949 384 S CB -0.534 62.663 63.200 -0.005 0.000 0.766 384 S HN 0.852 nan 8.310 nan 0.000 0.517 385 N N 0.911 119.610 118.700 -0.002 0.000 2.751 385 N HA 0.318 5.064 4.740 0.010 0.000 0.238 385 N C -2.822 172.685 175.510 -0.004 0.000 1.351 385 N CA -1.347 51.698 53.050 -0.008 0.000 0.751 385 N CB 1.566 40.040 38.487 -0.021 0.000 1.342 385 N HN -0.063 nan 8.380 nan 0.000 0.540 386 P HA -0.120 nan 4.420 nan 0.000 0.216 386 P C 1.198 178.500 177.300 0.002 0.000 1.153 386 P CA 1.363 64.472 63.100 0.015 0.000 0.858 386 P CB 0.421 32.132 31.700 0.018 0.000 0.789 387 A N 0.005 122.819 122.820 -0.010 0.000 1.892 387 A HA -0.280 4.046 4.320 0.010 0.000 0.218 387 A C 2.384 179.939 177.584 -0.049 0.000 1.188 387 A CA 2.241 54.264 52.037 -0.023 0.000 0.631 387 A CB -1.407 17.578 19.000 -0.025 0.000 0.822 387 A HN 0.149 nan 8.150 nan 0.000 0.447 388 E N 0.005 120.170 120.200 -0.058 0.000 2.077 388 E HA -0.112 4.244 4.350 0.010 0.000 0.193 388 E C 1.820 178.343 176.600 -0.130 0.000 0.989 388 E CA 1.606 57.948 56.400 -0.096 0.000 0.800 388 E CB -0.525 29.124 29.700 -0.085 0.000 0.746 388 E HN 0.263 nan 8.360 nan 0.000 0.452 389 V N 1.466 121.336 119.914 -0.073 0.000 2.358 389 V HA -0.237 3.889 4.120 0.010 0.000 0.246 389 V C 2.333 178.383 176.094 -0.074 0.000 1.047 389 V CA 2.225 64.491 62.300 -0.056 0.000 1.035 389 V CB -0.802 31.064 31.823 0.072 0.000 0.658 389 V HN 0.546 nan 8.190 nan 0.000 0.452 390 E N 1.123 121.304 120.200 -0.032 0.000 2.274 390 E HA -0.080 4.276 4.350 0.010 0.000 0.194 390 E C 2.012 178.567 176.600 -0.074 0.000 0.996 390 E CA 1.157 57.553 56.400 -0.006 0.000 0.840 390 E CB -0.283 29.434 29.700 0.030 0.000 0.772 390 E HN 0.494 nan 8.360 nan 0.000 0.491 391 A N 1.758 124.499 122.820 -0.132 0.000 1.897 391 A HA -0.013 4.313 4.320 0.010 0.000 0.215 391 A C 2.261 179.679 177.584 -0.277 0.000 1.181 391 A CA 0.890 52.820 52.037 -0.179 0.000 0.620 391 A CB -0.552 18.345 19.000 -0.171 0.000 0.821 391 A HN 0.283 nan 8.150 nan 0.000 0.443 392 L N -1.087 119.900 121.223 -0.394 0.000 2.141 392 L HA -0.140 4.205 4.340 0.010 0.000 0.209 392 L C 2.722 179.305 176.870 -0.479 0.000 1.094 392 L CA 1.624 56.091 54.840 -0.621 0.000 0.763 392 L CB -0.479 40.845 42.059 -1.225 0.000 0.908 392 L HN 0.457 nan 8.230 nan 0.000 0.437 393 R N 0.767 121.101 120.500 -0.278 0.000 2.081 393 R HA -0.222 4.124 4.340 0.010 0.000 0.235 393 R C 2.205 178.401 176.300 -0.174 0.000 1.131 393 R CA 1.731 57.848 56.100 0.028 0.000 0.960 393 R CB -0.192 30.200 30.300 0.153 0.000 0.856 393 R HN 0.330 nan 8.270 nan 0.000 0.436 394 E N 0.235 120.192 120.200 -0.405 0.000 2.077 394 E HA -0.217 4.139 4.350 0.010 0.000 0.193 394 E C 1.602 177.755 176.600 -0.746 0.000 0.989 394 E CA 1.383 57.176 56.400 -1.012 0.000 0.800 394 E CB 0.116 29.502 29.700 -0.524 0.000 0.746 394 E HN 0.344 nan 8.360 nan 0.000 0.452 395 K N -0.036 120.144 120.400 -0.367 0.000 2.032 395 K HA -0.156 4.170 4.320 0.010 0.000 0.209 395 K C 2.163 178.694 176.600 -0.117 0.000 1.048 395 K CA 1.593 57.757 56.287 -0.205 0.000 0.927 395 K CB -0.122 32.296 32.500 -0.136 0.000 0.712 395 K HN 0.041 nan 8.250 nan 0.000 0.441 396 V N 1.274 121.159 119.914 -0.047 0.000 2.295 396 V HA -0.273 3.853 4.120 0.010 0.000 0.246 396 V C 2.306 178.493 176.094 0.155 0.000 1.049 396 V CA 1.973 64.329 62.300 0.094 0.000 1.024 396 V CB -0.742 31.213 31.823 0.221 0.000 0.648 396 V HN 0.360 nan 8.190 nan 0.000 0.447 397 Y N 1.146 121.552 120.300 0.176 0.000 2.439 397 Y HA 0.202 4.758 4.550 0.009 0.000 0.292 397 Y C 2.253 178.264 175.900 0.186 0.000 1.130 397 Y CA 0.663 58.924 58.100 0.268 0.000 1.254 397 Y CB -1.283 37.370 38.460 0.322 0.000 1.000 397 Y HN 0.073 nan 8.280 nan 0.000 0.554 398 A N 0.391 123.286 122.820 0.124 0.000 1.929 398 A HA -0.102 4.224 4.320 0.010 0.000 0.216 398 A C 2.398 179.992 177.584 0.017 0.000 1.176 398 A CA 1.637 53.708 52.037 0.056 0.000 0.628 398 A CB -1.088 17.874 19.000 -0.063 0.000 0.816 398 A HN 0.469 nan 8.150 nan 0.000 0.444 399 S N -0.468 115.258 115.700 0.043 0.000 2.368 399 S HA -0.114 4.362 4.470 0.010 0.000 0.224 399 S C 1.874 176.542 174.600 0.112 0.000 1.029 399 S CA 1.351 59.592 58.200 0.068 0.000 0.988 399 S CB -0.393 62.845 63.200 0.064 0.000 0.838 399 S HN 0.513 nan 8.310 nan 0.000 0.462 400 L N 2.223 123.533 121.223 0.145 0.000 2.046 400 L HA -0.066 4.280 4.340 0.010 0.000 0.208 400 L C 2.222 179.161 176.870 0.116 0.000 1.077 400 L CA 1.999 56.965 54.840 0.211 0.000 0.747 400 L CB -0.759 41.500 42.059 0.334 0.000 0.896 400 L HN 0.342 nan 8.230 nan 0.000 0.432 401 E N -0.524 119.520 120.200 -0.261 0.000 2.085 401 E HA -0.256 4.100 4.350 0.010 0.000 0.194 401 E C 2.077 178.532 176.600 -0.243 0.000 0.994 401 E CA 1.267 57.215 56.400 -0.752 0.000 0.801 401 E CB -0.216 28.768 29.700 -1.194 0.000 0.743 401 E HN 0.627 nan 8.360 nan 0.000 0.453 402 A N 0.375 123.152 122.820 -0.073 0.000 1.902 402 A HA -0.220 4.106 4.320 0.010 0.000 0.217 402 A C 2.079 179.772 177.584 0.181 0.000 1.181 402 A CA 1.593 53.669 52.037 0.064 0.000 0.623 402 A CB -1.057 18.023 19.000 0.134 0.000 0.818 402 A HN 0.612 nan 8.150 nan 0.000 0.443 403 Y N 0.179 120.531 120.300 0.087 0.000 2.128 403 Y HA -0.313 4.243 4.550 0.010 0.000 0.284 403 Y C 2.586 178.576 175.900 0.150 0.000 1.154 403 Y CA 1.749 59.926 58.100 0.127 0.000 1.149 403 Y CB -0.739 37.793 38.460 0.121 0.000 0.976 403 Y HN 0.385 nan 8.280 nan 0.000 0.505 404 C N 0.250 119.677 119.300 0.211 0.000 2.432 404 C HA -0.134 4.332 4.460 0.010 0.000 0.277 404 C C 2.598 177.626 174.990 0.063 0.000 1.249 404 C CA 1.367 60.507 59.018 0.204 0.000 1.725 404 C CB -0.975 26.908 27.740 0.239 0.000 2.028 404 C HN 0.448 nan 8.230 nan 0.000 0.477 405 K N 0.120 120.473 120.400 -0.079 0.000 2.103 405 K HA -0.101 4.225 4.320 0.010 0.000 0.207 405 K C 1.915 178.335 176.600 -0.299 0.000 1.048 405 K CA 1.431 57.589 56.287 -0.214 0.000 0.930 405 K CB -0.362 31.918 32.500 -0.366 0.000 0.716 405 K HN 0.638 nan 8.250 nan 0.000 0.444 406 H N -1.431 117.585 119.070 -0.091 0.000 2.465 406 H HA 0.080 4.641 4.556 0.010 0.000 0.289 406 H C 1.756 176.944 175.328 -0.233 0.000 1.022 406 H CA 0.967 56.935 56.048 -0.133 0.000 1.340 406 H CB 0.363 30.053 29.762 -0.120 0.000 1.437 406 H HN 0.015 nan 8.280 nan 0.000 0.539 407 K N 0.453 120.681 120.400 -0.286 0.000 2.137 407 K HA -0.048 4.278 4.320 0.010 0.000 0.202 407 K C -0.243 175.922 176.600 -0.724 0.000 1.052 407 K CA 0.849 56.761 56.287 -0.627 0.000 0.961 407 K CB 0.311 32.172 32.500 -1.066 0.000 0.741 407 K HN 0.126 nan 8.250 nan 0.000 0.452 408 Y N 0.201 120.427 120.300 -0.123 0.000 2.470 408 Y HA 0.299 4.855 4.550 0.010 0.000 0.352 408 Y C -2.083 173.784 175.900 -0.055 0.000 0.967 408 Y CA -2.246 55.817 58.100 -0.062 0.000 1.121 408 Y CB 1.194 39.636 38.460 -0.030 0.000 1.149 408 Y HN 0.077 nan 8.280 nan 0.000 0.641 409 P HA -0.224 nan 4.420 nan 0.000 0.218 409 P C 1.183 178.497 177.300 0.024 0.000 1.149 409 P CA 1.647 64.746 63.100 -0.002 0.000 0.817 409 P CB 0.473 32.156 31.700 -0.029 0.000 0.785 410 E N 1.542 121.769 120.200 0.044 0.000 2.338 410 E HA -0.174 4.182 4.350 0.010 0.000 0.197 410 E C 0.687 177.315 176.600 0.047 0.000 1.007 410 E CA 0.682 57.107 56.400 0.041 0.000 0.849 410 E CB -0.655 29.070 29.700 0.041 0.000 0.774 410 E HN 0.508 nan 8.360 nan 0.000 0.506 411 Q N 1.145 120.986 119.800 0.069 0.000 2.644 411 Q HA 0.333 4.678 4.340 0.010 0.000 0.245 411 Q C -2.093 173.933 176.000 0.045 0.000 1.064 411 Q CA -2.007 53.825 55.803 0.048 0.000 0.860 411 Q CB 1.295 30.055 28.738 0.037 0.000 1.145 411 Q HN -0.112 nan 8.270 nan 0.000 0.515 412 P HA -0.180 nan 4.420 nan 0.000 0.218 412 P C 0.781 178.111 177.300 0.050 0.000 1.146 412 P CA 1.530 64.650 63.100 0.034 0.000 0.813 412 P CB 0.169 31.882 31.700 0.021 0.000 0.778 413 G N -0.542 108.282 108.800 0.039 0.000 3.284 413 G HA2 -0.002 3.964 3.960 0.010 0.000 0.236 413 G HA3 -0.002 3.964 3.960 0.010 0.000 0.236 413 G C 1.599 176.523 174.900 0.040 0.000 1.158 413 G CA -0.310 44.814 45.100 0.040 0.000 0.774 413 G HN 0.193 nan 8.290 nan 0.000 0.545 414 R N -0.446 120.083 120.500 0.048 0.000 2.096 414 R HA -0.093 4.253 4.340 0.010 0.000 0.235 414 R C 1.951 178.310 176.300 0.097 0.000 1.127 414 R CA 1.050 57.165 56.100 0.024 0.000 0.968 414 R CB -0.301 29.979 30.300 -0.034 0.000 0.861 414 R HN 0.339 nan 8.270 nan 0.000 0.440 415 F N 1.035 120.983 119.950 -0.004 0.000 2.102 415 F HA -0.111 4.422 4.527 0.010 0.000 0.298 415 F C 2.086 177.879 175.800 -0.012 0.000 1.105 415 F CA 1.420 59.428 58.000 0.014 0.000 1.239 415 F CB -0.777 38.240 39.000 0.028 0.000 0.991 415 F HN 0.069 nan 8.300 nan 0.000 0.474 416 A N 0.403 123.148 122.820 -0.125 0.000 1.877 416 A HA -0.216 4.110 4.320 0.010 0.000 0.216 416 A C 2.306 179.772 177.584 -0.197 0.000 1.186 416 A CA 1.915 53.800 52.037 -0.253 0.000 0.620 416 A CB -0.785 18.150 19.000 -0.109 0.000 0.822 416 A HN 0.461 nan 8.150 nan 0.000 0.443 417 K N -0.843 119.494 120.400 -0.105 0.000 2.044 417 K HA -0.171 4.155 4.320 0.010 0.000 0.210 417 K C 1.845 178.383 176.600 -0.103 0.000 1.049 417 K CA 1.476 57.710 56.287 -0.088 0.000 0.927 417 K CB -0.415 32.050 32.500 -0.058 0.000 0.713 417 K HN 0.297 nan 8.250 nan 0.000 0.443 418 L N 0.671 121.837 121.223 -0.096 0.000 1.989 418 L HA -0.191 4.155 4.340 0.010 0.000 0.211 418 L C 2.230 179.019 176.870 -0.135 0.000 1.071 418 L CA 1.501 56.292 54.840 -0.082 0.000 0.749 418 L CB -0.963 41.086 42.059 -0.017 0.000 0.890 418 L HN 0.151 nan 8.230 nan 0.000 0.431 419 L N -1.121 119.955 121.223 -0.245 0.000 2.191 419 L HA -0.142 4.204 4.340 0.010 0.000 0.212 419 L C 2.147 178.902 176.870 -0.193 0.000 1.103 419 L CA 1.306 55.983 54.840 -0.272 0.000 0.769 419 L CB -0.667 41.104 42.059 -0.480 0.000 0.908 419 L HN 0.195 nan 8.230 nan 0.000 0.438 420 L N -1.312 119.811 121.223 -0.167 0.000 2.627 420 L HA 0.003 4.349 4.340 0.010 0.000 0.233 420 L C 1.940 178.749 176.870 -0.102 0.000 1.144 420 L CA -0.104 54.660 54.840 -0.126 0.000 0.892 420 L CB -0.275 41.717 42.059 -0.112 0.000 1.039 420 L HN 0.141 nan 8.230 nan 0.000 0.442 421 R N -0.677 119.762 120.500 -0.101 0.000 2.223 421 R HA 0.089 4.435 4.340 0.010 0.000 0.198 421 R C 1.883 178.124 176.300 -0.097 0.000 0.984 421 R CA 0.300 56.346 56.100 -0.091 0.000 1.018 421 R CB -0.140 30.110 30.300 -0.083 0.000 0.945 421 R HN 0.206 nan 8.270 nan 0.000 0.479 422 L N 1.117 122.280 121.223 -0.100 0.000 2.081 422 L HA -0.110 4.236 4.340 0.010 0.000 0.212 422 L C -0.770 176.043 176.870 -0.094 0.000 1.080 422 L CA 2.029 56.811 54.840 -0.096 0.000 0.754 422 L CB -1.581 40.424 42.059 -0.090 0.000 0.893 422 L HN 0.054 nan 8.230 nan 0.000 0.433 423 P HA -0.089 nan 4.420 nan 0.000 0.217 423 P C 1.620 178.867 177.300 -0.087 0.000 1.151 423 P CA 1.643 64.695 63.100 -0.081 0.000 0.828 423 P CB -0.019 31.637 31.700 -0.073 0.000 0.788 424 A N -0.382 122.383 122.820 -0.091 0.000 1.908 424 A HA -0.198 4.128 4.320 0.010 0.000 0.218 424 A C 2.137 179.648 177.584 -0.122 0.000 1.181 424 A CA 1.545 53.523 52.037 -0.098 0.000 0.627 424 A CB -1.711 17.232 19.000 -0.096 0.000 0.818 424 A HN 0.150 nan 8.150 nan 0.000 0.445 425 L N -0.343 120.801 121.223 -0.131 0.000 2.042 425 L HA -0.152 4.194 4.340 0.010 0.000 0.210 425 L C 2.404 179.180 176.870 -0.157 0.000 1.076 425 L CA 2.502 57.245 54.840 -0.160 0.000 0.749 425 L CB -0.629 41.336 42.059 -0.157 0.000 0.893 425 L HN 0.421 nan 8.230 nan 0.000 0.432 426 R N 0.067 120.491 120.500 -0.127 0.000 2.082 426 R HA -0.151 4.195 4.340 0.010 0.000 0.234 426 R C 2.518 178.747 176.300 -0.119 0.000 1.136 426 R CA 2.283 58.313 56.100 -0.117 0.000 0.935 426 R CB -1.148 29.098 30.300 -0.089 0.000 0.842 426 R HN 0.658 nan 8.270 nan 0.000 0.430 427 S N -0.172 115.465 115.700 -0.105 0.000 2.382 427 S HA -0.095 4.381 4.470 0.010 0.000 0.228 427 S C 2.238 176.766 174.600 -0.119 0.000 1.027 427 S CA 1.342 59.484 58.200 -0.096 0.000 0.991 427 S CB -0.576 62.579 63.200 -0.075 0.000 0.823 427 S HN 0.375 nan 8.310 nan 0.000 0.469 428 I N 2.311 122.792 120.570 -0.148 0.000 2.226 428 I HA -0.085 4.091 4.170 0.010 0.000 0.245 428 I C 2.903 178.881 176.117 -0.231 0.000 1.100 428 I CA 1.170 62.353 61.300 -0.195 0.000 1.374 428 I CB -1.057 36.806 38.000 -0.227 0.000 1.057 428 I HN 0.486 nan 8.210 nan 0.000 0.413 429 G N 1.089 109.757 108.800 -0.220 0.000 2.446 429 G HA2 -0.212 3.754 3.960 0.010 0.000 0.217 429 G HA3 -0.212 3.754 3.960 0.010 0.000 0.217 429 G C 1.695 176.477 174.900 -0.197 0.000 1.168 429 G CA 0.508 45.468 45.100 -0.233 0.000 0.771 429 G HN 0.251 nan 8.290 nan 0.000 0.551 430 L N -0.147 120.982 121.223 -0.157 0.000 2.017 430 L HA -0.072 4.274 4.340 0.010 0.000 0.208 430 L C 3.007 179.798 176.870 -0.133 0.000 1.073 430 L CA 1.111 55.874 54.840 -0.128 0.000 0.745 430 L CB -0.334 41.666 42.059 -0.100 0.000 0.894 430 L HN 0.086 nan 8.230 nan 0.000 0.432 431 K N -0.375 119.953 120.400 -0.120 0.000 2.097 431 K HA -0.130 4.196 4.320 0.010 0.000 0.206 431 K C 2.135 178.694 176.600 -0.068 0.000 1.049 431 K CA 1.191 57.434 56.287 -0.074 0.000 0.933 431 K CB -0.955 31.549 32.500 0.007 0.000 0.717 431 K HN 0.359 nan 8.250 nan 0.000 0.442 432 C N 0.711 119.911 119.300 -0.168 0.000 2.435 432 C HA 0.008 4.474 4.460 0.010 0.000 0.279 432 C C 2.778 177.748 174.990 -0.033 0.000 1.321 432 C CA 0.309 59.211 59.018 -0.193 0.000 1.752 432 C CB -0.867 26.596 27.740 -0.461 0.000 1.959 432 C HN 0.367 nan 8.230 nan 0.000 0.500 433 L N 0.149 121.339 121.223 -0.056 0.000 2.044 433 L HA -0.112 4.234 4.340 0.010 0.000 0.205 433 L C 2.659 179.530 176.870 0.002 0.000 1.075 433 L CA 1.454 56.303 54.840 0.015 0.000 0.747 433 L CB -0.719 41.328 42.059 -0.019 0.000 0.903 433 L HN 0.390 nan 8.230 nan 0.000 0.435 434 E N -0.450 119.671 120.200 -0.131 0.000 2.049 434 E HA -0.219 4.137 4.350 0.010 0.000 0.198 434 E C 1.202 177.646 176.600 -0.259 0.000 1.007 434 E CA 1.168 57.405 56.400 -0.272 0.000 0.809 434 E CB -0.019 29.348 29.700 -0.555 0.000 0.749 434 E HN 0.544 nan 8.360 nan 0.000 0.450 435 H N 0.264 119.383 119.070 0.081 0.000 2.605 435 H HA 0.095 4.657 4.556 0.011 0.000 0.308 435 H C 0.148 175.567 175.328 0.151 0.000 1.080 435 H CA -0.009 56.101 56.048 0.103 0.000 1.119 435 H CB 0.088 29.901 29.762 0.085 0.000 1.479 435 H HN 0.063 nan 8.280 nan 0.000 0.537 436 L N 0.612 121.985 121.223 0.250 0.000 3.936 436 L HA -0.288 4.058 4.340 0.010 0.000 0.453 436 L C 1.498 178.502 176.870 0.223 0.000 1.158 436 L CA 0.469 55.503 54.840 0.324 0.000 0.831 436 L CB -2.922 39.432 42.059 0.491 0.000 1.746 436 L HN 0.298 nan 8.230 nan 0.000 0.912 437 F N 1.270 121.193 119.950 -0.045 0.000 2.054 437 F HA -0.356 4.176 4.527 0.009 0.000 0.294 437 F C 2.132 177.789 175.800 -0.238 0.000 1.126 437 F CA 2.800 60.670 58.000 -0.217 0.000 1.226 437 F CB -0.445 38.252 39.000 -0.505 0.000 0.947 437 F HN 0.168 nan 8.300 nan 0.000 0.509 438 F N -0.637 119.295 119.950 -0.030 0.000 2.095 438 F HA -0.205 4.328 4.527 0.009 0.000 0.298 438 F C 2.271 177.983 175.800 -0.146 0.000 1.104 438 F CA 1.515 59.401 58.000 -0.189 0.000 1.232 438 F CB -1.517 37.375 39.000 -0.180 0.000 0.987 438 F HN -0.053 nan 8.300 nan 0.000 0.475 439 F N 0.711 120.790 119.950 0.215 0.000 2.126 439 F HA -0.195 4.337 4.527 0.009 0.000 0.299 439 F C 2.254 178.079 175.800 0.041 0.000 1.096 439 F CA 1.253 59.325 58.000 0.121 0.000 1.255 439 F CB -1.291 37.785 39.000 0.127 0.000 0.997 439 F HN -0.073 nan 8.300 nan 0.000 0.479 440 K N 0.106 120.615 120.400 0.182 0.000 2.148 440 K HA -0.091 4.235 4.320 0.010 0.000 0.204 440 K C 2.069 178.644 176.600 -0.041 0.000 1.050 440 K CA 0.898 57.219 56.287 0.057 0.000 0.942 440 K CB -0.431 32.082 32.500 0.022 0.000 0.724 440 K HN 0.274 nan 8.250 nan 0.000 0.446 441 L N 0.963 122.101 121.223 -0.142 0.000 2.191 441 L HA -0.178 4.168 4.340 0.010 0.000 0.212 441 L C 2.140 178.970 176.870 -0.066 0.000 1.103 441 L CA 0.863 55.595 54.840 -0.180 0.000 0.769 441 L CB -0.446 41.436 42.059 -0.295 0.000 0.908 441 L HN 0.208 nan 8.230 nan 0.000 0.438 442 I N -0.335 120.237 120.570 0.003 0.000 2.208 442 I HA -0.140 4.036 4.170 0.010 0.000 0.245 442 I C 1.242 177.368 176.117 0.016 0.000 1.097 442 I CA 0.974 62.291 61.300 0.030 0.000 1.363 442 I CB -0.670 37.378 38.000 0.081 0.000 1.051 442 I HN 0.425 nan 8.210 nan 0.000 0.413 443 G N 1.265 110.076 108.800 0.017 0.000 2.619 443 G HA2 -0.183 3.783 3.960 0.010 0.000 0.686 443 G HA3 -0.183 3.783 3.960 0.010 0.000 0.686 443 G C -0.138 174.783 174.900 0.036 0.000 1.256 443 G CA -0.020 45.088 45.100 0.014 0.000 0.826 443 G HN 0.386 nan 8.290 nan 0.000 0.619 444 D N -1.625 118.794 120.400 0.032 0.000 2.301 444 D HA 0.028 4.674 4.640 0.010 0.000 0.206 444 D C 2.284 178.616 176.300 0.053 0.000 0.979 444 D CA 1.906 55.932 54.000 0.045 0.000 0.874 444 D CB -0.337 40.482 40.800 0.032 0.000 0.968 444 D HN 0.798 nan 8.370 nan 0.000 0.510 445 T N -1.212 113.367 114.554 0.041 0.000 2.759 445 T HA -0.090 4.266 4.350 0.010 0.000 0.269 445 T C -0.696 174.046 174.700 0.071 0.000 1.042 445 T CA 0.938 63.065 62.100 0.045 0.000 1.140 445 T CB -1.582 67.303 68.868 0.029 0.000 0.864 445 T HN 0.129 nan 8.240 nan 0.000 0.455 446 P HA 0.123 nan 4.420 nan 0.000 0.226 446 P C 1.291 178.710 177.300 0.199 0.000 1.153 446 P CA 0.410 63.560 63.100 0.083 0.000 0.777 446 P CB -0.107 31.608 31.700 0.026 0.000 0.794 447 I N -0.070 120.620 120.570 0.201 0.000 2.235 447 I HA -0.124 4.052 4.170 0.010 0.000 0.241 447 I C 1.549 177.786 176.117 0.200 0.000 1.085 447 I CA 1.561 63.041 61.300 0.299 0.000 1.378 447 I CB -1.460 36.638 38.000 0.162 0.000 1.076 447 I HN 0.013 nan 8.210 nan 0.000 0.415 448 D N 0.268 120.730 120.400 0.104 0.000 2.178 448 D HA -0.165 4.481 4.640 0.010 0.000 0.201 448 D C 2.089 178.425 176.300 0.059 0.000 0.980 448 D CA 1.429 55.455 54.000 0.043 0.000 0.842 448 D CB -0.362 40.457 40.800 0.031 0.000 0.948 448 D HN 0.266 nan 8.370 nan 0.000 0.472 449 T N 0.678 115.310 114.554 0.130 0.000 2.588 449 T HA -0.178 4.178 4.350 0.010 0.000 0.261 449 T C 1.719 176.528 174.700 0.182 0.000 1.069 449 T CA 1.593 63.775 62.100 0.137 0.000 1.172 449 T CB -0.370 68.578 68.868 0.134 0.000 0.863 449 T HN 0.199 nan 8.240 nan 0.000 0.408 450 F N 0.712 120.661 119.950 -0.001 0.000 2.661 450 F HA 0.312 4.844 4.527 0.008 0.000 0.298 450 F C 1.584 177.382 175.800 -0.003 0.000 1.137 450 F CA -0.054 57.945 58.000 -0.002 0.000 1.454 450 F CB -1.000 38.000 39.000 -0.001 0.000 1.103 450 F HN 0.156 nan 8.300 nan 0.000 0.577 451 L N 0.505 121.456 121.223 -0.452 0.000 2.095 451 L HA 0.046 4.392 4.340 0.010 0.000 0.204 451 L C 2.261 178.999 176.870 -0.220 0.000 1.080 451 L CA 1.629 56.168 54.840 -0.501 0.000 0.759 451 L CB -0.672 41.182 42.059 -0.341 0.000 0.914 451 L HN 0.218 nan 8.230 nan 0.000 0.439 452 M N -1.171 118.366 119.600 -0.105 0.000 2.296 452 M HA -0.186 4.300 4.480 0.010 0.000 0.265 452 M C 2.090 178.367 176.300 -0.039 0.000 1.064 452 M CA 1.326 56.594 55.300 -0.053 0.000 1.109 452 M CB -0.198 32.392 32.600 -0.016 0.000 1.396 452 M HN 0.313 nan 8.290 nan 0.000 0.430 453 E N 0.830 121.016 120.200 -0.024 0.000 2.072 453 E HA -0.198 4.158 4.350 0.010 0.000 0.191 453 E C 1.921 178.510 176.600 -0.017 0.000 0.985 453 E CA 1.249 57.654 56.400 0.008 0.000 0.801 453 E CB 0.036 29.782 29.700 0.077 0.000 0.750 453 E HN 0.493 nan 8.360 nan 0.000 0.452 454 M N 0.448 120.008 119.600 -0.066 0.000 2.159 454 M HA -0.144 4.342 4.480 0.010 0.000 0.263 454 M C 1.330 177.598 176.300 -0.052 0.000 1.063 454 M CA 0.947 56.207 55.300 -0.066 0.000 1.110 454 M CB -0.159 32.364 32.600 -0.128 0.000 1.374 454 M HN 0.149 nan 8.290 nan 0.000 0.411 455 L N -1.790 119.397 121.223 -0.059 0.000 2.984 455 L HA 0.429 4.775 4.340 0.010 0.000 0.246 455 L C 0.231 177.083 176.870 -0.029 0.000 1.268 455 L CA 0.361 55.175 54.840 -0.043 0.000 1.054 455 L CB -0.419 41.610 42.059 -0.050 0.000 1.393 455 L HN 0.049 nan 8.230 nan 0.000 0.532 456 E N 0.039 120.227 120.200 -0.021 0.000 3.625 456 E HA 0.568 4.924 4.350 0.010 0.000 0.166 456 E C 0.545 177.143 176.600 -0.004 0.000 0.978 456 E CA 0.275 56.668 56.400 -0.012 0.000 1.429 456 E CB 0.264 29.958 29.700 -0.010 0.000 1.100 456 E HN 0.435 nan 8.360 nan 0.000 0.428 457 A N 0.525 123.342 122.820 -0.005 0.000 2.227 457 A HA 0.785 5.111 4.320 0.010 0.000 0.279 457 A C -1.169 176.417 177.584 0.002 0.000 1.367 457 A CA 0.323 52.361 52.037 0.002 0.000 0.824 457 A CB -0.832 18.169 19.000 0.001 0.000 1.214 457 A HN 0.389 nan 8.150 nan 0.000 0.514 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.102 63.100 0.003 0.000 0.800 458 P CB 0.000 31.703 31.700 0.004 0.000 0.726