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 1g5y_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 0.000 177.290 177.300 -0.016 0.000 1.155 231 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 231 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 232 V N 1.555 121.460 119.914 -0.014 0.000 3.432 232 V HA 0.025 4.151 4.120 0.009 0.000 0.298 232 V C 1.394 177.474 176.094 -0.023 0.000 1.464 232 V CA 0.780 63.064 62.300 -0.027 0.000 1.046 232 V CB 0.243 32.047 31.823 -0.032 0.000 0.887 232 V HN 0.703 nan 8.190 nan 0.000 0.441 233 E N -0.345 119.848 120.200 -0.013 0.000 2.474 233 E HA -0.004 4.352 4.350 0.009 0.000 0.195 233 E C 1.878 178.477 176.600 -0.002 0.000 1.039 233 E CA -0.065 56.335 56.400 0.000 0.000 0.881 233 E CB 0.180 29.889 29.700 0.014 0.000 0.970 233 E HN 0.446 nan 8.360 nan 0.000 0.486 234 R N 0.431 120.920 120.500 -0.018 0.000 2.225 234 R HA 0.287 4.633 4.340 0.009 0.000 0.194 234 R C 1.784 178.054 176.300 -0.049 0.000 0.957 234 R CA 0.164 56.245 56.100 -0.032 0.000 1.042 234 R CB 0.341 30.615 30.300 -0.044 0.000 1.004 234 R HN 0.169 nan 8.270 nan 0.000 0.509 235 I N 0.406 120.948 120.570 -0.045 0.000 2.867 235 I HA -0.104 4.072 4.170 0.009 0.000 0.265 235 I C 1.854 178.011 176.117 0.067 0.000 1.162 235 I CA 0.265 61.537 61.300 -0.047 0.000 1.471 235 I CB 0.130 38.097 38.000 -0.055 0.000 1.123 235 I HN 0.203 nan 8.210 nan 0.000 0.440 236 L N 1.239 122.482 121.223 0.033 0.000 2.313 236 L HA -0.057 4.288 4.340 0.009 0.000 0.214 236 L C 2.181 179.076 176.870 0.043 0.000 1.119 236 L CA 1.722 56.584 54.840 0.036 0.000 0.809 236 L CB -0.594 41.467 42.059 0.004 0.000 0.933 236 L HN 0.310 nan 8.230 nan 0.000 0.449 237 E N 0.190 120.408 120.200 0.031 0.000 2.385 237 E HA -0.037 4.318 4.350 0.009 0.000 0.194 237 E C 1.724 178.349 176.600 0.041 0.000 1.013 237 E CA 0.816 57.232 56.400 0.028 0.000 0.866 237 E CB 0.428 30.134 29.700 0.011 0.000 0.832 237 E HN 0.478 nan 8.360 nan 0.000 0.500 238 A N 1.028 123.882 122.820 0.057 0.000 2.021 238 A HA -0.034 4.292 4.320 0.009 0.000 0.216 238 A C 1.811 179.527 177.584 0.220 0.000 1.163 238 A CA 0.784 52.879 52.037 0.097 0.000 0.676 238 A CB -0.127 18.873 19.000 -0.000 0.000 0.818 238 A HN 0.224 nan 8.150 nan 0.000 0.453 239 E N -0.594 119.726 120.200 0.201 0.000 2.385 239 E HA 0.150 4.506 4.350 0.009 0.000 0.194 239 E C 1.358 177.993 176.600 0.058 0.000 1.013 239 E CA 0.106 56.576 56.400 0.116 0.000 0.866 239 E CB 0.076 29.810 29.700 0.057 0.000 0.832 239 E HN 0.542 nan 8.360 nan 0.000 0.500 240 L N 0.147 121.406 121.223 0.060 0.000 2.463 240 L HA 0.161 4.506 4.340 0.009 0.000 0.219 240 L C 2.106 179.004 176.870 0.046 0.000 1.088 240 L CA 0.103 54.970 54.840 0.046 0.000 0.849 240 L CB 0.158 42.242 42.059 0.041 0.000 1.012 240 L HN 0.057 nan 8.230 nan 0.000 0.468 241 A N -0.370 122.481 122.820 0.052 0.000 2.235 241 A HA 0.234 4.560 4.320 0.009 0.000 0.208 241 A C 1.374 178.991 177.584 0.054 0.000 1.172 241 A CA 1.470 53.536 52.037 0.047 0.000 0.786 241 A CB -0.459 18.566 19.000 0.041 0.000 0.804 241 A HN 0.278 nan 8.150 nan 0.000 0.479 242 V N -2.972 116.975 119.914 0.054 0.000 3.432 242 V HA 0.531 4.657 4.120 0.009 0.000 0.290 242 V C 0.742 176.862 176.094 0.042 0.000 1.591 242 V CA 0.787 63.120 62.300 0.053 0.000 1.069 242 V CB -1.091 30.762 31.823 0.051 0.000 0.892 242 V HN 0.401 nan 8.190 nan 0.000 0.436 243 E N 1.694 121.918 120.200 0.039 0.000 2.395 243 E HA 0.389 4.744 4.350 0.009 0.000 0.237 243 E C -0.666 175.958 176.600 0.041 0.000 1.254 243 E CA -0.481 55.941 56.400 0.037 0.000 0.965 243 E CB -2.159 27.565 29.700 0.040 0.000 1.068 243 E HN 1.709 nan 8.360 nan 0.000 0.471 244 P HA 0.160 nan 4.420 nan 0.000 0.220 244 P C 0.778 178.103 177.300 0.042 0.000 1.000 244 P CA 1.736 64.862 63.100 0.043 0.000 0.905 244 P CB -1.256 30.471 31.700 0.046 0.000 0.858 245 K N 1.911 122.335 120.400 0.040 0.000 2.793 245 K HA 0.294 4.620 4.320 0.009 0.000 0.328 245 K C 2.005 178.625 176.600 0.034 0.000 0.940 245 K CA 2.641 58.950 56.287 0.036 0.000 0.941 245 K CB -1.469 31.051 32.500 0.034 0.000 0.750 245 K HN 0.847 nan 8.250 nan 0.000 0.704 246 T N -1.983 112.590 114.554 0.030 0.000 3.156 246 T HA 0.361 4.716 4.350 0.009 0.000 0.236 246 T C 2.413 177.129 174.700 0.026 0.000 0.978 246 T CA 2.026 64.143 62.100 0.029 0.000 1.240 246 T CB -0.770 68.113 68.868 0.026 0.000 0.951 246 T HN 0.903 nan 8.240 nan 0.000 0.420 247 E N 1.499 121.713 120.200 0.023 0.000 2.086 247 E HA -0.178 4.177 4.350 0.009 0.000 0.205 247 E C 2.484 179.097 176.600 0.021 0.000 1.027 247 E CA 3.448 59.861 56.400 0.020 0.000 0.830 247 E CB -2.209 27.502 29.700 0.018 0.000 0.751 247 E HN 0.852 nan 8.360 nan 0.000 0.456 248 T N -1.318 113.250 114.554 0.024 0.000 2.751 248 T HA -0.109 4.247 4.350 0.009 0.000 0.268 248 T C 2.208 176.925 174.700 0.028 0.000 1.045 248 T CA 3.957 66.072 62.100 0.025 0.000 1.142 248 T CB -1.038 67.847 68.868 0.029 0.000 0.851 248 T HN 1.137 nan 8.240 nan 0.000 0.474 249 Y N -0.157 120.162 120.300 0.031 0.000 2.314 249 Y HA 0.499 5.054 4.550 0.009 0.000 0.294 249 Y C 3.052 178.970 175.900 0.030 0.000 1.119 249 Y CA 1.134 59.255 58.100 0.035 0.000 1.179 249 Y CB -0.766 37.718 38.460 0.039 0.000 1.025 249 Y HN 0.483 nan 8.280 nan 0.000 0.541 250 V N 0.568 120.497 119.914 0.025 0.000 2.591 250 V HA 0.054 4.180 4.120 0.009 0.000 0.249 250 V C 2.006 178.110 176.094 0.017 0.000 1.053 250 V CA 2.827 65.139 62.300 0.020 0.000 1.068 250 V CB -1.434 30.399 31.823 0.017 0.000 0.689 250 V HN 0.584 nan 8.190 nan 0.000 0.462 251 E N 0.368 120.578 120.200 0.017 0.000 2.106 251 E HA 0.080 4.436 4.350 0.009 0.000 0.192 251 E C 2.227 178.835 176.600 0.014 0.000 0.984 251 E CA 1.936 58.344 56.400 0.013 0.000 0.806 251 E CB -0.543 29.165 29.700 0.012 0.000 0.750 251 E HN 1.097 nan 8.360 nan 0.000 0.458 252 A N 0.228 123.060 122.820 0.019 0.000 1.924 252 A HA 0.246 4.572 4.320 0.009 0.000 0.211 252 A C 2.228 179.827 177.584 0.026 0.000 1.198 252 A CA 1.280 53.331 52.037 0.022 0.000 0.657 252 A CB -0.641 18.375 19.000 0.027 0.000 0.852 252 A HN 0.736 nan 8.150 nan 0.000 0.454 253 N N -1.253 117.464 118.700 0.029 0.000 2.542 253 N HA 0.447 5.193 4.740 0.009 0.000 0.234 253 N C 0.503 176.023 175.510 0.016 0.000 1.257 253 N CA 1.488 54.554 53.050 0.028 0.000 0.883 253 N CB -0.519 37.987 38.487 0.032 0.000 1.197 253 N HN 1.080 nan 8.380 nan 0.000 0.488 254 M N -3.298 116.311 119.600 0.014 0.000 1.480 254 M HA 0.510 4.995 4.480 0.009 0.000 0.180 254 M C 1.623 177.927 176.300 0.007 0.000 1.002 254 M CA 1.152 56.457 55.300 0.008 0.000 0.757 254 M CB -0.385 32.219 32.600 0.008 0.000 1.672 254 M HN 1.723 nan 8.290 nan 0.000 0.637 255 G N -0.490 108.315 108.800 0.008 0.000 2.164 255 G HA2 0.413 4.379 3.960 0.009 0.000 0.154 255 G HA3 0.413 4.379 3.960 0.009 0.000 0.154 255 G C 0.466 175.369 174.900 0.004 0.000 1.014 255 G CA 0.775 45.878 45.100 0.005 0.000 0.683 255 G HN 2.276 nan 8.290 nan 0.000 0.500 256 L N -0.499 120.727 121.223 0.005 0.000 2.939 256 L HA 0.782 5.127 4.340 0.009 0.000 0.239 256 L C 0.759 177.631 176.870 0.004 0.000 1.325 256 L CA 1.294 56.137 54.840 0.004 0.000 1.170 256 L CB -1.602 40.460 42.059 0.005 0.000 1.538 256 L HN 1.240 nan 8.230 nan 0.000 0.452 257 N N -0.763 117.939 118.700 0.003 0.000 2.321 257 N HA 0.804 5.550 4.740 0.009 0.000 0.299 257 N C -0.727 174.782 175.510 -0.001 0.000 1.048 257 N CA -0.501 52.550 53.050 0.002 0.000 0.836 257 N CB 0.580 39.068 38.487 0.003 0.000 1.269 257 N HN 0.549 nan 8.380 nan 0.000 0.486 258 P HA 0.446 nan 4.420 nan 0.000 0.248 258 P C 1.326 178.621 177.300 -0.008 0.000 1.331 258 P CA 3.247 66.344 63.100 -0.005 0.000 0.699 258 P CB -0.719 30.977 31.700 -0.007 0.000 1.196 259 S N -3.463 112.230 115.700 -0.011 0.000 3.002 259 S HA 0.080 4.555 4.470 0.009 0.000 0.289 259 S C 1.225 175.816 174.600 -0.014 0.000 1.309 259 S CA 1.791 59.983 58.200 -0.014 0.000 1.195 259 S CB -2.571 60.620 63.200 -0.014 0.000 1.433 259 S HN 2.434 nan 8.310 nan 0.000 0.711 260 S N -0.418 115.275 115.700 -0.010 0.000 4.344 260 S HA 0.271 4.747 4.470 0.009 0.000 0.220 260 S C -0.190 174.402 174.600 -0.013 0.000 0.655 260 S CA 1.192 59.386 58.200 -0.010 0.000 1.293 260 S CB -1.560 61.635 63.200 -0.009 0.000 2.077 260 S HN 2.198 nan 8.310 nan 0.000 0.348 261 P HA 0.224 nan 4.420 nan 0.000 0.316 261 P C 1.076 178.366 177.300 -0.016 0.000 1.508 261 P CA 1.754 64.845 63.100 -0.014 0.000 0.741 261 P CB -1.714 29.980 31.700 -0.009 0.000 1.593 262 N N -0.794 117.897 118.700 -0.016 0.000 2.220 262 N HA 0.136 4.882 4.740 0.009 0.000 0.182 262 N C 1.068 176.563 175.510 -0.026 0.000 1.023 262 N CA 1.127 54.168 53.050 -0.015 0.000 0.856 262 N CB -0.549 37.932 38.487 -0.010 0.000 0.997 262 N HN 0.616 nan 8.380 nan 0.000 0.429 263 D N -1.313 119.066 120.400 -0.035 0.000 2.210 263 D HA 0.654 5.300 4.640 0.009 0.000 0.249 263 D C -0.991 175.261 176.300 -0.080 0.000 1.062 263 D CA -0.612 53.352 54.000 -0.059 0.000 0.891 263 D CB 0.947 41.715 40.800 -0.054 0.000 1.186 263 D HN 0.453 nan 8.370 nan 0.000 0.432 264 P HA 0.387 nan 4.420 nan 0.000 0.208 264 P C 2.132 179.339 177.300 -0.154 0.000 1.131 264 P CA 2.390 65.405 63.100 -0.141 0.000 0.906 264 P CB -0.434 31.155 31.700 -0.185 0.000 0.764 265 V N 0.158 119.926 119.914 -0.244 0.000 2.252 265 V HA -0.372 3.754 4.120 0.009 0.000 0.255 265 V C 2.488 178.518 176.094 -0.106 0.000 1.071 265 V CA 4.230 66.411 62.300 -0.198 0.000 1.050 265 V CB -2.047 29.631 31.823 -0.243 0.000 0.654 265 V HN 0.290 nan 8.190 nan 0.000 0.448 266 T N -0.300 114.199 114.554 -0.093 0.000 2.746 266 T HA -0.189 4.167 4.350 0.009 0.000 0.267 266 T C 1.799 176.470 174.700 -0.049 0.000 1.039 266 T CA 1.747 63.811 62.100 -0.059 0.000 1.142 266 T CB -0.496 68.342 68.868 -0.050 0.000 0.866 266 T HN 0.818 nan 8.240 nan 0.000 0.444 267 N N 0.766 119.435 118.700 -0.053 0.000 2.004 267 N HA -0.082 4.663 4.740 0.009 0.000 0.196 267 N C 1.752 177.243 175.510 -0.033 0.000 1.064 267 N CA 1.147 54.174 53.050 -0.039 0.000 0.855 267 N CB -0.181 38.283 38.487 -0.038 0.000 1.056 267 N HN 0.129 nan 8.380 nan 0.000 0.423 268 I N 1.320 121.870 120.570 -0.033 0.000 2.502 268 I HA -0.274 3.902 4.170 0.009 0.000 0.258 268 I C 2.139 178.243 176.117 -0.022 0.000 1.172 268 I CA 0.998 62.286 61.300 -0.020 0.000 1.430 268 I CB -1.555 36.442 38.000 -0.004 0.000 1.086 268 I HN 0.388 nan 8.210 nan 0.000 0.440 269 C N 0.178 119.462 119.300 -0.028 0.000 2.492 269 C HA -0.061 4.405 4.460 0.009 0.000 0.279 269 C C 3.298 178.269 174.990 -0.031 0.000 1.335 269 C CA 1.012 60.014 59.018 -0.027 0.000 1.734 269 C CB -1.205 26.518 27.740 -0.029 0.000 2.027 269 C HN 0.653 nan 8.230 nan 0.000 0.496 270 Q N 0.669 120.450 119.800 -0.032 0.000 2.152 270 Q HA 0.129 4.474 4.340 0.009 0.000 0.206 270 Q C 1.379 177.362 176.000 -0.028 0.000 0.985 270 Q CA 1.815 57.598 55.803 -0.033 0.000 0.863 270 Q CB -0.771 27.948 28.738 -0.031 0.000 0.904 270 Q HN 0.822 nan 8.270 nan 0.000 0.422 271 A N -2.113 120.692 122.820 -0.025 0.000 2.275 271 A HA 0.686 5.011 4.320 0.009 0.000 0.282 271 A C 1.927 179.491 177.584 -0.033 0.000 1.275 271 A CA 0.866 52.890 52.037 -0.021 0.000 0.842 271 A CB -0.158 18.829 19.000 -0.021 0.000 1.280 271 A HN 1.959 nan 8.150 nan 0.000 0.508 272 A N -1.611 121.184 122.820 -0.042 0.000 4.411 272 A HA -0.294 4.031 4.320 0.009 0.000 0.252 272 A C 1.303 178.853 177.584 -0.057 0.000 0.659 272 A CA 2.396 54.388 52.037 -0.075 0.000 1.147 272 A CB -2.233 16.704 19.000 -0.105 0.000 1.142 272 A HN 0.773 nan 8.150 nan 0.000 0.682 273 D N -1.378 119.003 120.400 -0.030 0.000 2.262 273 D HA 0.025 4.671 4.640 0.009 0.000 0.212 273 D C 1.814 178.138 176.300 0.039 0.000 0.964 273 D CA 1.251 55.244 54.000 -0.011 0.000 0.875 273 D CB -0.064 40.720 40.800 -0.027 0.000 0.996 273 D HN 0.737 nan 8.370 nan 0.000 0.497 274 K N 0.499 120.917 120.400 0.031 0.000 2.116 274 K HA -0.088 4.238 4.320 0.009 0.000 0.203 274 K C 1.854 178.530 176.600 0.127 0.000 1.052 274 K CA 0.804 57.138 56.287 0.077 0.000 0.952 274 K CB 0.309 32.830 32.500 0.035 0.000 0.729 274 K HN -0.107 nan 8.250 nan 0.000 0.446 275 Q N 0.817 120.653 119.800 0.060 0.000 2.079 275 Q HA -0.143 4.202 4.340 0.009 0.000 0.200 275 Q C 2.122 178.151 176.000 0.049 0.000 0.974 275 Q CA 0.877 56.706 55.803 0.043 0.000 0.840 275 Q CB -0.421 28.320 28.738 0.006 0.000 0.898 275 Q HN 0.260 nan 8.270 nan 0.000 0.430 276 L N 0.149 121.396 121.223 0.040 0.000 2.046 276 L HA -0.122 4.224 4.340 0.009 0.000 0.208 276 L C 2.112 179.036 176.870 0.089 0.000 1.077 276 L CA 1.470 56.329 54.840 0.030 0.000 0.747 276 L CB -0.791 41.260 42.059 -0.014 0.000 0.896 276 L HN 0.123 nan 8.230 nan 0.000 0.432 277 F N 0.235 120.181 119.950 -0.007 0.000 2.102 277 F HA -0.231 4.301 4.527 0.008 0.000 0.298 277 F C 2.642 178.461 175.800 0.031 0.000 1.105 277 F CA 2.142 60.149 58.000 0.011 0.000 1.239 277 F CB -0.829 38.173 39.000 0.005 0.000 0.991 277 F HN 0.304 nan 8.300 nan 0.000 0.474 278 T N -1.035 113.546 114.554 0.045 0.000 2.867 278 T HA -0.199 4.157 4.350 0.009 0.000 0.268 278 T C 1.937 176.618 174.700 -0.032 0.000 1.057 278 T CA 1.331 63.410 62.100 -0.035 0.000 1.136 278 T CB -0.898 68.003 68.868 0.055 0.000 0.874 278 T HN 0.309 nan 8.240 nan 0.000 0.466 279 L N 1.498 122.718 121.223 -0.005 0.000 2.027 279 L HA 0.113 4.459 4.340 0.009 0.000 0.206 279 L C 2.624 179.544 176.870 0.083 0.000 1.074 279 L CA 1.396 56.261 54.840 0.041 0.000 0.745 279 L CB -0.829 41.250 42.059 0.033 0.000 0.898 279 L HN 0.176 nan 8.230 nan 0.000 0.433 280 V N -0.017 119.889 119.914 -0.013 0.000 2.407 280 V HA -0.225 3.900 4.120 0.009 0.000 0.248 280 V C 2.645 178.677 176.094 -0.104 0.000 1.055 280 V CA 1.781 64.057 62.300 -0.040 0.000 1.049 280 V CB -0.798 30.998 31.823 -0.045 0.000 0.662 280 V HN 0.465 nan 8.190 nan 0.000 0.455 281 E N -1.081 118.991 120.200 -0.214 0.000 2.152 281 E HA -0.221 4.134 4.350 0.009 0.000 0.192 281 E C 1.791 178.334 176.600 -0.095 0.000 0.983 281 E CA 1.255 57.523 56.400 -0.220 0.000 0.818 281 E CB -0.266 29.210 29.700 -0.372 0.000 0.758 281 E HN 0.845 nan 8.360 nan 0.000 0.467 282 W N 1.925 123.102 121.300 -0.205 0.000 2.355 282 W HA -0.150 4.515 4.660 0.008 0.000 0.309 282 W C 2.351 178.736 176.519 -0.224 0.000 1.206 282 W CA 2.378 59.615 57.345 -0.181 0.000 1.284 282 W CB -0.456 28.902 29.460 -0.170 0.000 1.145 282 W HN 0.023 nan 8.180 nan 0.000 0.502 283 A N 0.900 123.503 122.820 -0.363 0.000 1.908 283 A HA -0.227 4.099 4.320 0.009 0.000 0.218 283 A C 1.986 179.206 177.584 -0.606 0.000 1.181 283 A CA 2.035 53.547 52.037 -0.874 0.000 0.627 283 A CB -0.784 17.699 19.000 -0.861 0.000 0.818 283 A HN 0.403 nan 8.150 nan 0.000 0.445 284 K N -0.604 119.659 120.400 -0.229 0.000 2.209 284 K HA -0.116 4.210 4.320 0.009 0.000 0.204 284 K C 1.971 178.507 176.600 -0.107 0.000 1.048 284 K CA 1.311 57.584 56.287 -0.025 0.000 0.940 284 K CB -0.159 32.334 32.500 -0.012 0.000 0.729 284 K HN 0.426 nan 8.250 nan 0.000 0.451 285 R N 0.427 120.786 120.500 -0.235 0.000 2.275 285 R HA 0.085 4.430 4.340 0.009 0.000 0.199 285 R C 0.460 176.595 176.300 -0.275 0.000 0.989 285 R CA 0.135 56.102 56.100 -0.222 0.000 1.016 285 R CB 0.132 30.304 30.300 -0.213 0.000 0.918 285 R HN 0.040 nan 8.270 nan 0.000 0.473 286 I N 3.306 123.629 120.570 -0.410 0.000 2.517 286 I HA 0.090 4.265 4.170 0.009 0.000 0.285 286 I C -2.108 173.968 176.117 -0.069 0.000 1.106 286 I CA -2.980 58.111 61.300 -0.348 0.000 1.402 286 I CB 0.310 37.955 38.000 -0.593 0.000 1.399 286 I HN -0.269 nan 8.210 nan 0.000 0.535 287 P HA -0.013 nan 4.420 nan 0.000 0.261 287 P C 0.252 177.597 177.300 0.076 0.000 1.183 287 P CA 0.726 63.780 63.100 -0.077 0.000 0.761 287 P CB 0.163 31.816 31.700 -0.078 0.000 0.785 288 H N -0.207 118.918 119.070 0.091 0.000 4.291 288 H HA -0.219 4.342 4.556 0.009 0.000 0.127 288 H C 1.107 176.536 175.328 0.170 0.000 0.703 288 H CA 1.293 57.390 56.048 0.082 0.000 1.250 288 H CB -1.990 27.772 29.762 0.000 0.000 0.705 288 H HN 0.441 nan 8.280 nan 0.000 0.553 289 F N 2.338 122.425 119.950 0.229 0.000 2.069 289 F HA -0.154 4.378 4.527 0.009 0.000 0.298 289 F C 2.355 178.210 175.800 0.093 0.000 1.113 289 F CA 2.277 60.402 58.000 0.208 0.000 1.214 289 F CB -0.308 38.705 39.000 0.021 0.000 0.978 289 F HN 0.063 nan 8.300 nan 0.000 0.474 290 S N -0.185 115.548 115.700 0.056 0.000 2.537 290 S HA -0.156 4.320 4.470 0.009 0.000 0.240 290 S C 1.550 176.099 174.600 -0.085 0.000 0.981 290 S CA 1.080 59.240 58.200 -0.065 0.000 0.948 290 S CB -0.534 62.677 63.200 0.019 0.000 0.759 290 S HN 0.541 nan 8.310 nan 0.000 0.531 291 E N 0.266 120.440 120.200 -0.043 0.000 2.442 291 E HA 0.153 4.508 4.350 0.009 0.000 0.195 291 E C 0.098 176.664 176.600 -0.057 0.000 1.030 291 E CA -0.027 56.360 56.400 -0.021 0.000 0.869 291 E CB 0.126 29.859 29.700 0.055 0.000 0.857 291 E HN 0.439 nan 8.360 nan 0.000 0.505 292 L N 1.840 122.990 121.223 -0.121 0.000 2.466 292 L HA 0.198 4.544 4.340 0.009 0.000 0.257 292 L C -2.123 174.665 176.870 -0.136 0.000 1.189 292 L CA -2.132 52.630 54.840 -0.130 0.000 0.813 292 L CB -0.016 41.937 42.059 -0.176 0.000 1.118 292 L HN -0.203 nan 8.230 nan 0.000 0.471 293 P HA -0.014 nan 4.420 nan 0.000 0.268 293 P C 0.424 177.666 177.300 -0.096 0.000 1.205 293 P CA -0.394 62.661 63.100 -0.074 0.000 0.771 293 P CB 0.546 32.219 31.700 -0.046 0.000 0.858 294 L N 2.495 123.672 121.223 -0.077 0.000 2.021 294 L HA -0.247 4.098 4.340 0.009 0.000 0.215 294 L C 1.717 178.558 176.870 -0.048 0.000 1.074 294 L CA 2.058 56.856 54.840 -0.070 0.000 0.760 294 L CB -1.156 40.881 42.059 -0.037 0.000 0.889 294 L HN 0.419 nan 8.230 nan 0.000 0.433 295 D N -0.612 119.772 120.400 -0.026 0.000 2.149 295 D HA -0.185 4.461 4.640 0.009 0.000 0.198 295 D C 1.762 178.063 176.300 0.002 0.000 0.990 295 D CA 1.400 55.398 54.000 -0.004 0.000 0.839 295 D CB -0.211 40.590 40.800 0.002 0.000 0.948 295 D HN 0.391 nan 8.370 nan 0.000 0.460 296 D N 0.344 120.732 120.400 -0.020 0.000 2.178 296 D HA -0.094 4.551 4.640 0.009 0.000 0.202 296 D C 2.112 178.409 176.300 -0.005 0.000 0.974 296 D CA 0.630 54.627 54.000 -0.005 0.000 0.841 296 D CB -0.148 40.640 40.800 -0.021 0.000 0.953 296 D HN 0.313 nan 8.370 nan 0.000 0.478 297 Q N 0.036 119.776 119.800 -0.100 0.000 2.046 297 Q HA -0.105 4.241 4.340 0.009 0.000 0.200 297 Q C 2.459 178.555 176.000 0.161 0.000 0.975 297 Q CA 1.472 57.195 55.803 -0.133 0.000 0.836 297 Q CB -0.072 28.455 28.738 -0.351 0.000 0.896 297 Q HN 0.379 nan 8.270 nan 0.000 0.428 298 V N -0.949 119.024 119.914 0.098 0.000 2.358 298 V HA -0.187 3.939 4.120 0.009 0.000 0.246 298 V C 2.068 178.243 176.094 0.136 0.000 1.047 298 V CA 1.430 63.803 62.300 0.123 0.000 1.035 298 V CB -0.744 31.124 31.823 0.076 0.000 0.658 298 V HN 0.386 nan 8.190 nan 0.000 0.452 299 I N 0.056 120.693 120.570 0.112 0.000 2.286 299 I HA -0.172 4.003 4.170 0.009 0.000 0.248 299 I C 2.316 178.522 176.117 0.147 0.000 1.115 299 I CA 2.016 63.385 61.300 0.114 0.000 1.392 299 I CB -0.313 37.737 38.000 0.085 0.000 1.065 299 I HN 0.345 nan 8.210 nan 0.000 0.418 300 L N 0.152 121.485 121.223 0.184 0.000 2.056 300 L HA -0.202 4.143 4.340 0.009 0.000 0.207 300 L C 2.640 179.632 176.870 0.203 0.000 1.078 300 L CA 1.025 55.994 54.840 0.214 0.000 0.749 300 L CB -0.462 41.794 42.059 0.329 0.000 0.901 300 L HN 0.251 nan 8.230 nan 0.000 0.433 301 L N -0.060 121.307 121.223 0.239 0.000 2.093 301 L HA -0.168 4.177 4.340 0.009 0.000 0.208 301 L C 2.817 179.853 176.870 0.276 0.000 1.085 301 L CA 1.173 56.144 54.840 0.217 0.000 0.755 301 L CB -0.376 41.810 42.059 0.212 0.000 0.904 301 L HN 0.363 nan 8.230 nan 0.000 0.435 302 R N -0.130 120.529 120.500 0.264 0.000 2.240 302 R HA 0.083 4.429 4.340 0.009 0.000 0.203 302 R C 1.942 178.452 176.300 0.350 0.000 1.011 302 R CA 0.876 57.204 56.100 0.380 0.000 1.007 302 R CB -0.282 30.156 30.300 0.229 0.000 0.911 302 R HN 0.181 nan 8.270 nan 0.000 0.468 303 A N 1.071 124.009 122.820 0.197 0.000 2.021 303 A HA 0.165 4.491 4.320 0.009 0.000 0.216 303 A C 2.093 179.686 177.584 0.014 0.000 1.163 303 A CA 0.985 53.081 52.037 0.099 0.000 0.676 303 A CB -0.174 18.878 19.000 0.087 0.000 0.818 303 A HN 0.496 nan 8.150 nan 0.000 0.453 304 G N -1.405 107.419 108.800 0.040 0.000 3.062 304 G HA2 0.084 4.049 3.960 0.009 0.000 0.228 304 G HA3 0.084 4.049 3.960 0.009 0.000 0.228 304 G C 1.246 176.081 174.900 -0.109 0.000 1.094 304 G CA 0.489 45.556 45.100 -0.056 0.000 0.782 304 G HN 0.699 nan 8.290 nan 0.000 0.541 305 W N 1.844 123.136 121.300 -0.013 0.000 2.305 305 W HA -0.253 4.411 4.660 0.008 0.000 0.308 305 W C 1.383 177.877 176.519 -0.043 0.000 1.226 305 W CA 1.090 58.414 57.345 -0.034 0.000 1.253 305 W CB -0.823 28.628 29.460 -0.015 0.000 1.146 305 W HN 0.249 nan 8.180 nan 0.000 0.507 306 N N 1.100 119.043 118.700 -1.261 0.000 2.039 306 N HA -0.227 4.518 4.740 0.009 0.000 0.193 306 N C 1.802 177.033 175.510 -0.464 0.000 1.044 306 N CA 2.760 55.139 53.050 -1.119 0.000 0.847 306 N CB -0.720 37.053 38.487 -1.191 0.000 1.030 306 N HN 0.345 nan 8.380 nan 0.000 0.422 307 E N -0.731 119.236 120.200 -0.390 0.000 2.110 307 E HA -0.133 4.222 4.350 0.009 0.000 0.193 307 E C 1.687 178.123 176.600 -0.273 0.000 0.988 307 E CA 0.489 56.717 56.400 -0.287 0.000 0.804 307 E CB -0.032 29.532 29.700 -0.226 0.000 0.745 307 E HN 0.229 nan 8.360 nan 0.000 0.458 308 L N 0.442 121.520 121.223 -0.242 0.000 2.046 308 L HA -0.186 4.160 4.340 0.009 0.000 0.208 308 L C 2.201 178.901 176.870 -0.283 0.000 1.077 308 L CA 1.403 56.083 54.840 -0.267 0.000 0.747 308 L CB -0.833 41.093 42.059 -0.222 0.000 0.896 308 L HN 0.193 nan 8.230 nan 0.000 0.432 309 L N -1.017 120.096 121.223 -0.184 0.000 2.072 309 L HA -0.105 4.241 4.340 0.009 0.000 0.205 309 L C 2.429 179.095 176.870 -0.340 0.000 1.079 309 L CA 1.419 56.189 54.840 -0.116 0.000 0.752 309 L CB -0.640 41.476 42.059 0.095 0.000 0.906 309 L HN 0.141 nan 8.230 nan 0.000 0.436 310 I N -0.827 119.476 120.570 -0.446 0.000 2.226 310 I HA -0.327 3.849 4.170 0.009 0.000 0.245 310 I C 2.543 178.077 176.117 -0.971 0.000 1.100 310 I CA 1.210 61.926 61.300 -0.973 0.000 1.374 310 I CB -0.497 37.200 38.000 -0.504 0.000 1.057 310 I HN 0.227 nan 8.210 nan 0.000 0.413 311 A N 0.071 122.567 122.820 -0.540 0.000 1.902 311 A HA -0.201 4.125 4.320 0.009 0.000 0.217 311 A C 2.493 179.869 177.584 -0.346 0.000 1.181 311 A CA 2.245 54.049 52.037 -0.388 0.000 0.623 311 A CB -0.709 18.115 19.000 -0.292 0.000 0.818 311 A HN 0.390 nan 8.150 nan 0.000 0.443 312 S N -0.162 115.325 115.700 -0.356 0.000 2.356 312 S HA -0.122 4.354 4.470 0.009 0.000 0.223 312 S C 1.600 176.154 174.600 -0.076 0.000 1.032 312 S CA 1.661 59.732 58.200 -0.215 0.000 1.005 312 S CB -0.582 62.495 63.200 -0.205 0.000 0.867 312 S HN 0.863 nan 8.310 nan 0.000 0.449 313 F N 1.541 121.474 119.950 -0.027 0.000 2.558 313 F HA 0.314 4.846 4.527 0.009 0.000 0.298 313 F C 1.974 177.760 175.800 -0.023 0.000 1.119 313 F CA 0.053 58.049 58.000 -0.007 0.000 1.451 313 F CB -1.062 37.950 39.000 0.020 0.000 1.091 313 F HN -0.024 nan 8.300 nan 0.000 0.563 314 S N -0.149 115.494 115.700 -0.096 0.000 2.357 314 S HA -0.182 4.293 4.470 0.009 0.000 0.221 314 S C 2.045 176.656 174.600 0.018 0.000 1.031 314 S CA 1.127 59.315 58.200 -0.021 0.000 0.982 314 S CB -0.770 62.312 63.200 -0.196 0.000 0.853 314 S HN 0.633 nan 8.310 nan 0.000 0.458 315 H N 1.570 120.594 119.070 -0.076 0.000 2.353 315 H HA 0.052 4.613 4.556 0.009 0.000 0.300 315 H C 2.405 177.733 175.328 -0.001 0.000 1.090 315 H CA 1.438 57.459 56.048 -0.045 0.000 1.327 315 H CB -0.109 29.613 29.762 -0.066 0.000 1.383 315 H HN 0.229 nan 8.280 nan 0.000 0.508 316 R N 0.295 120.864 120.500 0.114 0.000 2.152 316 R HA -0.061 4.285 4.340 0.009 0.000 0.232 316 R C 1.853 178.177 176.300 0.041 0.000 1.117 316 R CA 1.269 57.422 56.100 0.087 0.000 0.981 316 R CB 0.081 30.456 30.300 0.125 0.000 0.870 316 R HN 0.163 nan 8.270 nan 0.000 0.451 317 S N 0.512 116.241 115.700 0.048 0.000 2.607 317 S HA 0.056 4.531 4.470 0.009 0.000 0.224 317 S C 1.568 176.166 174.600 -0.003 0.000 0.969 317 S CA 0.180 58.403 58.200 0.037 0.000 0.927 317 S CB -0.012 63.219 63.200 0.052 0.000 0.772 317 S HN 0.308 nan 8.310 nan 0.000 0.533 318 I N 1.732 122.262 120.570 -0.066 0.000 2.335 318 I HA -0.237 3.938 4.170 0.009 0.000 0.251 318 I C 2.399 178.493 176.117 -0.037 0.000 1.129 318 I CA 1.088 62.335 61.300 -0.089 0.000 1.402 318 I CB -0.305 37.575 38.000 -0.199 0.000 1.069 318 I HN 0.300 nan 8.210 nan 0.000 0.424 319 A N 0.032 122.842 122.820 -0.016 0.000 2.235 319 A HA 0.213 4.539 4.320 0.009 0.000 0.208 319 A C 0.786 178.398 177.584 0.048 0.000 1.172 319 A CA 0.485 52.531 52.037 0.015 0.000 0.786 319 A CB -0.219 18.796 19.000 0.025 0.000 0.804 319 A HN 0.172 nan 8.150 nan 0.000 0.479 320 V N -0.526 119.426 119.914 0.063 0.000 3.001 320 V HA 0.345 4.471 4.120 0.009 0.000 0.314 320 V C -0.268 175.883 176.094 0.095 0.000 1.099 320 V CA -1.012 61.355 62.300 0.112 0.000 0.989 320 V CB 2.191 34.133 31.823 0.198 0.000 1.040 320 V HN 0.352 nan 8.190 nan 0.000 0.434 321 K N 1.666 122.138 120.400 0.120 0.000 2.206 321 K HA 0.322 4.648 4.320 0.009 0.000 0.264 321 K C -0.342 176.319 176.600 0.101 0.000 0.967 321 K CA -0.325 56.019 56.287 0.094 0.000 0.844 321 K CB 0.786 33.337 32.500 0.084 0.000 1.099 321 K HN 0.746 nan 8.250 nan 0.000 0.441 322 D N 1.637 122.067 120.400 0.051 0.000 2.792 322 D HA -0.195 4.450 4.640 0.009 0.000 0.231 322 D C -0.179 176.063 176.300 -0.097 0.000 1.160 322 D CA 1.653 55.647 54.000 -0.010 0.000 0.697 322 D CB -0.851 39.917 40.800 -0.053 0.000 1.070 322 D HN 0.803 nan 8.370 nan 0.000 0.426 323 G N -1.205 107.624 108.800 0.049 0.000 2.708 323 G HA2 0.737 4.703 3.960 0.009 0.000 0.289 323 G HA3 0.737 4.703 3.960 0.009 0.000 0.289 323 G C -0.988 173.886 174.900 -0.043 0.000 1.416 323 G CA -0.768 44.336 45.100 0.007 0.000 0.829 323 G HN 0.126 nan 8.290 nan 0.000 0.480 324 I N 0.022 120.483 120.570 -0.182 0.000 2.647 324 I HA 0.410 4.586 4.170 0.009 0.000 0.295 324 I C -0.842 175.147 176.117 -0.213 0.000 1.078 324 I CA -0.704 60.498 61.300 -0.163 0.000 1.048 324 I CB 2.496 40.354 38.000 -0.237 0.000 1.239 324 I HN 0.125 nan 8.210 nan 0.000 0.421 325 L N 6.035 127.217 121.223 -0.069 0.000 2.296 325 L HA 0.480 4.826 4.340 0.009 0.000 0.286 325 L C -0.657 176.221 176.870 0.013 0.000 1.023 325 L CA -0.672 54.165 54.840 -0.004 0.000 0.812 325 L CB 1.586 43.688 42.059 0.071 0.000 1.223 325 L HN 0.348 nan 8.230 nan 0.000 0.421 326 L N 1.686 122.908 121.223 -0.001 0.000 2.416 326 L HA 0.484 4.830 4.340 0.009 0.000 0.263 326 L C 1.419 178.319 176.870 0.051 0.000 1.065 326 L CA 0.448 55.300 54.840 0.020 0.000 0.798 326 L CB 1.049 43.098 42.059 -0.016 0.000 1.267 326 L HN 0.697 nan 8.230 nan 0.000 0.467 327 A N -0.235 122.618 122.820 0.055 0.000 1.915 327 A HA -0.263 4.063 4.320 0.009 0.000 0.220 327 A C 1.856 179.465 177.584 0.043 0.000 1.198 327 A CA 2.707 54.774 52.037 0.050 0.000 0.647 327 A CB -1.340 17.685 19.000 0.042 0.000 0.825 327 A HN 0.868 nan 8.150 nan 0.000 0.456 328 T N -4.452 110.123 114.554 0.035 0.000 3.148 328 T HA 0.405 4.760 4.350 0.009 0.000 0.253 328 T C 1.313 176.036 174.700 0.039 0.000 1.134 328 T CA 1.044 63.163 62.100 0.032 0.000 1.051 328 T CB 0.058 68.940 68.868 0.023 0.000 0.959 328 T HN 1.878 nan 8.240 nan 0.000 0.525 329 G N 0.965 109.794 108.800 0.048 0.000 2.144 329 G HA2 -0.178 3.787 3.960 0.009 0.000 0.218 329 G HA3 -0.178 3.787 3.960 0.009 0.000 0.218 329 G C -0.146 174.799 174.900 0.075 0.000 0.988 329 G CA -0.139 44.998 45.100 0.061 0.000 0.659 329 G HN 0.829 nan 8.290 nan 0.000 0.522 330 L N 2.418 123.677 121.223 0.060 0.000 2.433 330 L HA 0.595 4.940 4.340 0.009 0.000 0.275 330 L C 0.379 177.302 176.870 0.088 0.000 1.128 330 L CA -0.834 54.044 54.840 0.064 0.000 0.875 330 L CB 0.194 42.272 42.059 0.031 0.000 1.171 330 L HN 0.308 nan 8.230 nan 0.000 0.463 331 H N 5.209 124.298 119.070 0.032 0.000 2.489 331 H HA 0.457 5.019 4.556 0.010 0.000 0.322 331 H C -1.444 173.920 175.328 0.060 0.000 1.091 331 H CA -0.569 55.509 56.048 0.051 0.000 1.291 331 H CB 1.574 31.373 29.762 0.061 0.000 1.436 331 H HN 0.530 nan 8.280 nan 0.000 0.480 332 V N 7.061 126.805 119.914 -0.284 0.000 2.378 332 V HA 0.104 4.230 4.120 0.009 0.000 0.288 332 V C 0.315 176.331 176.094 -0.131 0.000 1.016 332 V CA -0.777 61.471 62.300 -0.087 0.000 0.840 332 V CB 1.159 32.967 31.823 -0.025 0.000 0.994 332 V HN 0.770 nan 8.190 nan 0.000 0.431 333 H N 5.346 124.396 119.070 -0.033 0.000 2.505 333 H HA 0.278 4.840 4.556 0.009 0.000 0.351 333 H C 1.365 176.496 175.328 -0.328 0.000 1.151 333 H CA -0.348 55.711 56.048 0.018 0.000 1.339 333 H CB 1.503 31.357 29.762 0.154 0.000 1.483 333 H HN 0.744 nan 8.280 nan 0.000 0.558 334 R N 2.987 123.107 120.500 -0.633 0.000 2.159 334 R HA -0.150 4.196 4.340 0.009 0.000 0.237 334 R C 1.002 177.185 176.300 -0.195 0.000 1.131 334 R CA 1.772 57.432 56.100 -0.734 0.000 0.982 334 R CB -0.376 29.801 30.300 -0.205 0.000 0.868 334 R HN 0.620 nan 8.270 nan 0.000 0.453 335 N N 0.664 119.493 118.700 0.214 0.000 2.036 335 N HA -0.159 4.586 4.740 0.009 0.000 0.195 335 N C 1.594 177.104 175.510 0.001 0.000 1.037 335 N CA 1.922 55.048 53.050 0.126 0.000 0.855 335 N CB -0.115 38.420 38.487 0.081 0.000 1.033 335 N HN 0.228 nan 8.380 nan 0.000 0.423 336 S N 0.421 116.086 115.700 -0.059 0.000 2.400 336 S HA -0.127 4.349 4.470 0.009 0.000 0.232 336 S C 2.058 176.553 174.600 -0.175 0.000 1.025 336 S CA 1.088 59.225 58.200 -0.104 0.000 0.993 336 S CB -0.242 62.894 63.200 -0.105 0.000 0.808 336 S HN 0.470 nan 8.310 nan 0.000 0.478 337 A N 1.103 123.723 122.820 -0.334 0.000 1.872 337 A HA -0.085 4.241 4.320 0.009 0.000 0.214 337 A C 1.778 179.234 177.584 -0.213 0.000 1.187 337 A CA 1.440 53.263 52.037 -0.356 0.000 0.614 337 A CB -0.850 17.741 19.000 -0.682 0.000 0.826 337 A HN 0.522 nan 8.150 nan 0.000 0.442 338 H N -1.051 117.929 119.070 -0.150 0.000 2.457 338 H HA -0.029 4.533 4.556 0.010 0.000 0.294 338 H C 2.512 177.808 175.328 -0.054 0.000 1.064 338 H CA 1.461 57.468 56.048 -0.069 0.000 1.330 338 H CB 0.113 29.846 29.762 -0.048 0.000 1.395 338 H HN 0.505 nan 8.280 nan 0.000 0.541 339 S N -0.409 115.312 115.700 0.035 0.000 2.387 339 S HA -0.030 4.446 4.470 0.009 0.000 0.226 339 S C 2.172 176.764 174.600 -0.014 0.000 1.026 339 S CA 0.706 58.911 58.200 0.010 0.000 0.972 339 S CB -0.213 62.984 63.200 -0.006 0.000 0.814 339 S HN 0.498 nan 8.310 nan 0.000 0.477 340 A N -0.332 122.462 122.820 -0.043 0.000 2.238 340 A HA 0.492 4.817 4.320 0.009 0.000 0.208 340 A C 1.596 179.159 177.584 -0.035 0.000 1.177 340 A CA 0.891 52.903 52.037 -0.041 0.000 0.804 340 A CB -0.897 18.062 19.000 -0.069 0.000 0.823 340 A HN 1.272 nan 8.150 nan 0.000 0.482 341 G N -1.623 107.149 108.800 -0.046 0.000 2.157 341 G HA2 -0.196 3.769 3.960 0.009 0.000 0.239 341 G HA3 -0.196 3.769 3.960 0.009 0.000 0.239 341 G C 0.605 175.456 174.900 -0.082 0.000 0.982 341 G CA 0.637 45.707 45.100 -0.050 0.000 0.650 341 G HN 1.625 nan 8.290 nan 0.000 0.527 342 V N -1.920 117.939 119.914 -0.091 0.000 2.940 342 V HA 0.730 4.855 4.120 0.009 0.000 0.366 342 V C 1.719 177.767 176.094 -0.076 0.000 1.353 342 V CA 0.967 63.249 62.300 -0.030 0.000 1.232 342 V CB 0.028 31.922 31.823 0.118 0.000 1.278 342 V HN 0.738 nan 8.190 nan 0.000 0.546 343 G N 1.018 109.589 108.800 -0.381 0.000 2.408 343 G HA2 -0.065 3.900 3.960 0.009 0.000 0.217 343 G HA3 -0.065 3.900 3.960 0.009 0.000 0.217 343 G C 1.515 176.141 174.900 -0.456 0.000 1.150 343 G CA 1.156 45.692 45.100 -0.939 0.000 0.776 343 G HN 0.836 nan 8.290 nan 0.000 0.542 344 A N 0.707 123.387 122.820 -0.232 0.000 1.898 344 A HA 0.045 4.370 4.320 0.009 0.000 0.216 344 A C 2.323 179.892 177.584 -0.025 0.000 1.181 344 A CA 1.563 53.565 52.037 -0.060 0.000 0.620 344 A CB -0.355 18.610 19.000 -0.058 0.000 0.819 344 A HN 0.425 nan 8.150 nan 0.000 0.442 345 I N -1.782 118.767 120.570 -0.035 0.000 2.252 345 I HA -0.139 4.037 4.170 0.009 0.000 0.245 345 I C 2.042 178.121 176.117 -0.063 0.000 1.102 345 I CA 1.226 62.482 61.300 -0.073 0.000 1.385 345 I CB -0.488 37.449 38.000 -0.105 0.000 1.064 345 I HN 0.345 nan 8.210 nan 0.000 0.414 346 F N 1.473 121.409 119.950 -0.023 0.000 2.134 346 F HA -0.234 4.298 4.527 0.009 0.000 0.299 346 F C 2.130 177.934 175.800 0.007 0.000 1.097 346 F CA 2.008 60.048 58.000 0.066 0.000 1.264 346 F CB -0.400 38.688 39.000 0.147 0.000 1.001 346 F HN 0.144 nan 8.300 nan 0.000 0.479 347 D N -0.269 120.284 120.400 0.254 0.000 2.219 347 D HA -0.100 4.545 4.640 0.009 0.000 0.205 347 D C 2.352 178.670 176.300 0.031 0.000 0.970 347 D CA 0.817 54.922 54.000 0.174 0.000 0.851 347 D CB -0.259 40.658 40.800 0.196 0.000 0.943 347 D HN 0.346 nan 8.370 nan 0.000 0.488 348 R N 0.228 120.714 120.500 -0.025 0.000 2.092 348 R HA -0.037 4.309 4.340 0.009 0.000 0.231 348 R C 2.315 178.546 176.300 -0.115 0.000 1.119 348 R CA 0.512 56.570 56.100 -0.069 0.000 0.970 348 R CB -0.251 29.994 30.300 -0.091 0.000 0.864 348 R HN 0.084 nan 8.270 nan 0.000 0.440 349 V N 1.734 121.541 119.914 -0.180 0.000 2.343 349 V HA -0.245 3.881 4.120 0.009 0.000 0.247 349 V C 2.331 178.330 176.094 -0.158 0.000 1.051 349 V CA 1.693 63.866 62.300 -0.212 0.000 1.036 349 V CB -0.437 31.200 31.823 -0.309 0.000 0.654 349 V HN 0.283 nan 8.190 nan 0.000 0.451 350 L N 0.451 121.589 121.223 -0.142 0.000 2.056 350 L HA -0.143 4.203 4.340 0.009 0.000 0.207 350 L C 2.702 179.547 176.870 -0.043 0.000 1.078 350 L CA 2.153 56.949 54.840 -0.074 0.000 0.749 350 L CB -1.014 41.044 42.059 -0.002 0.000 0.901 350 L HN 0.592 nan 8.230 nan 0.000 0.433 351 T N -4.290 110.244 114.554 -0.033 0.000 3.044 351 T HA -0.000 4.355 4.350 0.009 0.000 0.255 351 T C 1.521 176.196 174.700 -0.041 0.000 1.073 351 T CA 0.399 62.484 62.100 -0.026 0.000 1.125 351 T CB 0.063 68.926 68.868 -0.009 0.000 0.908 351 T HN 0.326 nan 8.240 nan 0.000 0.480 352 E N -0.002 120.163 120.200 -0.059 0.000 2.307 352 E HA 0.216 4.571 4.350 0.009 0.000 0.195 352 E C 1.221 177.774 176.600 -0.078 0.000 0.975 352 E CA 0.139 56.499 56.400 -0.068 0.000 0.878 352 E CB 0.239 29.892 29.700 -0.077 0.000 0.845 352 E HN 0.259 nan 8.360 nan 0.000 0.488 353 L N -0.519 120.650 121.223 -0.090 0.000 2.630 353 L HA 0.037 4.383 4.340 0.009 0.000 0.180 353 L C 2.118 178.943 176.870 -0.074 0.000 1.221 353 L CA 0.617 55.401 54.840 -0.094 0.000 0.853 353 L CB -0.925 41.055 42.059 -0.131 0.000 1.172 353 L HN -0.082 nan 8.230 nan 0.000 0.508 354 V N -0.499 119.370 119.914 -0.074 0.000 2.231 354 V HA -0.353 3.773 4.120 0.009 0.000 0.250 354 V C 2.738 178.800 176.094 -0.052 0.000 1.058 354 V CA 2.279 64.543 62.300 -0.060 0.000 1.022 354 V CB -0.999 30.793 31.823 -0.051 0.000 0.640 354 V HN 0.581 nan 8.190 nan 0.000 0.445 355 S N -0.866 114.808 115.700 -0.043 0.000 2.370 355 S HA -0.228 4.247 4.470 0.009 0.000 0.226 355 S C 2.096 176.675 174.600 -0.035 0.000 1.033 355 S CA 1.526 59.707 58.200 -0.032 0.000 1.011 355 S CB -0.219 62.967 63.200 -0.023 0.000 0.852 355 S HN 0.503 nan 8.310 nan 0.000 0.457 356 K N 1.005 121.381 120.400 -0.040 0.000 2.025 356 K HA 0.055 4.381 4.320 0.009 0.000 0.207 356 K C 2.187 178.765 176.600 -0.037 0.000 1.049 356 K CA 1.361 57.624 56.287 -0.040 0.000 0.933 356 K CB -0.760 31.712 32.500 -0.046 0.000 0.714 356 K HN 0.502 nan 8.250 nan 0.000 0.438 357 M N 0.262 119.839 119.600 -0.037 0.000 2.159 357 M HA -0.145 4.341 4.480 0.009 0.000 0.263 357 M C 2.422 178.698 176.300 -0.040 0.000 1.063 357 M CA 1.507 56.793 55.300 -0.023 0.000 1.110 357 M CB -0.301 32.291 32.600 -0.014 0.000 1.374 357 M HN 0.100 nan 8.290 nan 0.000 0.411 358 R N 0.737 121.204 120.500 -0.055 0.000 2.062 358 R HA -0.154 4.192 4.340 0.009 0.000 0.231 358 R C 1.422 177.703 176.300 -0.031 0.000 1.136 358 R CA 1.924 57.993 56.100 -0.052 0.000 0.948 358 R CB -0.206 30.067 30.300 -0.046 0.000 0.845 358 R HN 0.282 nan 8.270 nan 0.000 0.430 359 D N 0.852 121.236 120.400 -0.027 0.000 2.218 359 D HA -0.183 4.462 4.640 0.009 0.000 0.204 359 D C 1.787 178.072 176.300 -0.025 0.000 0.976 359 D CA 1.628 55.615 54.000 -0.021 0.000 0.853 359 D CB -0.094 40.694 40.800 -0.021 0.000 0.939 359 D HN 0.529 nan 8.370 nan 0.000 0.481 360 M N -1.182 118.398 119.600 -0.034 0.000 2.428 360 M HA 0.182 4.667 4.480 0.009 0.000 0.239 360 M C -0.355 175.912 176.300 -0.055 0.000 1.121 360 M CA 0.179 55.448 55.300 -0.052 0.000 1.019 360 M CB 0.315 32.878 32.600 -0.063 0.000 1.485 360 M HN -0.299 nan 8.290 nan 0.000 0.484 361 Q N 2.044 121.831 119.800 -0.021 0.000 2.460 361 Q HA -0.127 4.218 4.340 0.009 0.000 0.311 361 Q C -0.312 175.714 176.000 0.042 0.000 1.396 361 Q CA 0.615 56.425 55.803 0.012 0.000 0.838 361 Q CB -1.564 27.194 28.738 0.034 0.000 1.140 361 Q HN 0.776 nan 8.270 nan 0.000 0.415 362 M N 2.206 121.842 119.600 0.060 0.000 2.303 362 M HA 0.030 4.515 4.480 0.009 0.000 0.350 362 M C 0.439 176.905 176.300 0.276 0.000 1.518 362 M CA 0.351 55.726 55.300 0.125 0.000 1.070 362 M CB 0.326 33.010 32.600 0.140 0.000 1.910 362 M HN 0.284 nan 8.290 nan 0.000 0.458 363 D N 4.400 124.940 120.400 0.234 0.000 2.432 363 D HA 0.202 4.848 4.640 0.009 0.000 0.258 363 D C 0.289 176.630 176.300 0.069 0.000 1.146 363 D CA -0.446 53.701 54.000 0.245 0.000 1.015 363 D CB 0.690 41.666 40.800 0.294 0.000 1.107 363 D HN 0.564 nan 8.370 nan 0.000 0.529 364 K N -0.782 119.627 120.400 0.014 0.000 2.209 364 K HA -0.092 4.234 4.320 0.009 0.000 0.204 364 K C 1.799 178.322 176.600 -0.129 0.000 1.048 364 K CA 1.291 57.488 56.287 -0.151 0.000 0.940 364 K CB -0.271 32.196 32.500 -0.055 0.000 0.729 364 K HN 0.452 nan 8.250 nan 0.000 0.451 365 T N 1.452 115.946 114.554 -0.099 0.000 2.737 365 T HA -0.128 4.228 4.350 0.009 0.000 0.265 365 T C 1.584 176.139 174.700 -0.242 0.000 1.038 365 T CA 1.337 63.297 62.100 -0.234 0.000 1.144 365 T CB -0.117 68.441 68.868 -0.517 0.000 0.866 365 T HN 0.328 nan 8.240 nan 0.000 0.434 366 E N 0.673 120.776 120.200 -0.162 0.000 2.077 366 E HA -0.111 4.245 4.350 0.009 0.000 0.193 366 E C 2.154 178.720 176.600 -0.058 0.000 0.989 366 E CA 0.850 57.221 56.400 -0.048 0.000 0.800 366 E CB -0.280 29.471 29.700 0.084 0.000 0.746 366 E HN 0.225 nan 8.360 nan 0.000 0.452 367 L N 0.796 121.941 121.223 -0.130 0.000 2.046 367 L HA -0.077 4.269 4.340 0.009 0.000 0.208 367 L C 2.209 179.005 176.870 -0.124 0.000 1.077 367 L CA 2.275 57.002 54.840 -0.189 0.000 0.747 367 L CB -0.850 40.942 42.059 -0.445 0.000 0.896 367 L HN 0.108 nan 8.230 nan 0.000 0.432 368 G N -1.361 107.387 108.800 -0.086 0.000 2.422 368 G HA2 -0.264 3.702 3.960 0.009 0.000 0.218 368 G HA3 -0.264 3.702 3.960 0.009 0.000 0.218 368 G C 1.540 176.508 174.900 0.114 0.000 1.146 368 G CA 1.011 46.143 45.100 0.053 0.000 0.769 368 G HN 0.550 nan 8.290 nan 0.000 0.547 369 C N 0.117 119.443 119.300 0.043 0.000 2.466 369 C HA 0.152 4.618 4.460 0.009 0.000 0.278 369 C C 2.880 177.935 174.990 0.108 0.000 1.288 369 C CA 0.276 59.345 59.018 0.085 0.000 1.722 369 C CB -1.011 26.772 27.740 0.071 0.000 2.017 369 C HN 0.426 nan 8.230 nan 0.000 0.488 370 L N 0.427 121.685 121.223 0.058 0.000 2.079 370 L HA -0.180 4.165 4.340 0.009 0.000 0.210 370 L C 2.851 179.740 176.870 0.031 0.000 1.081 370 L CA 1.583 56.444 54.840 0.035 0.000 0.752 370 L CB -0.609 41.438 42.059 -0.020 0.000 0.896 370 L HN 0.387 nan 8.230 nan 0.000 0.433 371 R N -0.263 120.251 120.500 0.023 0.000 2.092 371 R HA -0.079 4.267 4.340 0.009 0.000 0.231 371 R C 2.431 178.864 176.300 0.222 0.000 1.119 371 R CA 1.147 57.259 56.100 0.020 0.000 0.970 371 R CB -0.421 29.768 30.300 -0.185 0.000 0.864 371 R HN 0.328 nan 8.270 nan 0.000 0.440 372 A N 1.352 124.328 122.820 0.260 0.000 1.930 372 A HA -0.119 4.207 4.320 0.009 0.000 0.217 372 A C 2.137 179.772 177.584 0.086 0.000 1.175 372 A CA 1.100 53.190 52.037 0.088 0.000 0.627 372 A CB -0.423 18.623 19.000 0.077 0.000 0.815 372 A HN 0.159 nan 8.150 nan 0.000 0.443 373 I N -0.555 120.121 120.570 0.176 0.000 2.179 373 I HA -0.222 3.953 4.170 0.009 0.000 0.242 373 I C 2.362 178.570 176.117 0.151 0.000 1.088 373 I CA 1.184 62.617 61.300 0.222 0.000 1.357 373 I CB -0.348 37.772 38.000 0.199 0.000 1.051 373 I HN 0.152 nan 8.210 nan 0.000 0.409 374 V N 0.819 120.778 119.914 0.075 0.000 2.332 374 V HA -0.287 3.839 4.120 0.009 0.000 0.248 374 V C 2.401 178.513 176.094 0.029 0.000 1.055 374 V CA 1.822 64.139 62.300 0.029 0.000 1.038 374 V CB -0.550 31.255 31.823 -0.030 0.000 0.651 374 V HN 0.378 nan 8.190 nan 0.000 0.450 375 L N -0.426 120.792 121.223 -0.007 0.000 1.989 375 L HA -0.072 4.273 4.340 0.009 0.000 0.211 375 L C 1.267 178.108 176.870 -0.048 0.000 1.071 375 L CA 1.887 56.669 54.840 -0.097 0.000 0.749 375 L CB -0.635 41.242 42.059 -0.304 0.000 0.890 375 L HN 0.260 nan 8.230 nan 0.000 0.431 376 F N 1.360 121.379 119.950 0.114 0.000 2.662 376 F HA 0.206 4.738 4.527 0.009 0.000 0.365 376 F C 0.627 176.483 175.800 0.095 0.000 1.222 376 F CA -0.683 57.388 58.000 0.119 0.000 1.315 376 F CB -1.601 37.458 39.000 0.098 0.000 1.711 376 F HN 0.164 nan 8.300 nan 0.000 0.651 377 N N 3.988 122.826 118.700 0.230 0.000 2.469 377 N HA 0.141 4.887 4.740 0.009 0.000 0.239 377 N C -1.513 174.079 175.510 0.137 0.000 1.053 377 N CA -2.396 50.745 53.050 0.151 0.000 0.937 377 N CB 1.024 39.567 38.487 0.094 0.000 1.163 377 N HN 0.044 nan 8.380 nan 0.000 0.509 378 P HA -0.049 nan 4.420 nan 0.000 0.226 378 P C -0.175 177.164 177.300 0.065 0.000 1.153 378 P CA 0.869 64.023 63.100 0.089 0.000 0.777 378 P CB 0.529 32.274 31.700 0.076 0.000 0.794 379 D N -0.371 120.064 120.400 0.059 0.000 2.340 379 D HA 0.028 4.673 4.640 0.009 0.000 0.220 379 D C 0.370 176.697 176.300 0.044 0.000 1.039 379 D CA 0.365 54.390 54.000 0.042 0.000 0.866 379 D CB -0.070 40.748 40.800 0.030 0.000 0.913 379 D HN 0.112 nan 8.370 nan 0.000 0.523 380 S N 1.430 117.165 115.700 0.058 0.000 2.544 380 S HA 0.017 4.492 4.470 0.009 0.000 0.290 380 S C 0.615 175.247 174.600 0.053 0.000 1.276 380 S CA 0.026 58.263 58.200 0.061 0.000 1.075 380 S CB 0.988 64.238 63.200 0.084 0.000 0.849 380 S HN 0.064 nan 8.310 nan 0.000 0.494 381 K N 1.638 122.067 120.400 0.047 0.000 2.350 381 K HA 0.317 4.643 4.320 0.009 0.000 0.279 381 K C 1.285 177.910 176.600 0.043 0.000 1.027 381 K CA 0.539 56.850 56.287 0.041 0.000 0.969 381 K CB 0.470 32.992 32.500 0.036 0.000 0.954 381 K HN 0.933 nan 8.250 nan 0.000 0.474 382 G N 1.578 110.399 108.800 0.035 0.000 2.159 382 G HA2 -0.249 3.717 3.960 0.009 0.000 0.256 382 G HA3 -0.249 3.717 3.960 0.009 0.000 0.256 382 G C -0.083 174.836 174.900 0.031 0.000 0.977 382 G CA 0.383 45.502 45.100 0.032 0.000 0.652 382 G HN 0.517 nan 8.290 nan 0.000 0.531 383 L N -0.513 120.731 121.223 0.035 0.000 2.350 383 L HA 0.810 5.156 4.340 0.009 0.000 0.275 383 L C 1.552 178.434 176.870 0.020 0.000 1.099 383 L CA 0.430 55.289 54.840 0.032 0.000 0.808 383 L CB 1.037 43.123 42.059 0.046 0.000 1.149 383 L HN 0.414 nan 8.230 nan 0.000 0.442 384 S N 0.885 116.593 115.700 0.012 0.000 2.400 384 S HA -0.096 4.380 4.470 0.009 0.000 0.232 384 S C 0.827 175.428 174.600 0.001 0.000 1.025 384 S CA 1.162 59.365 58.200 0.004 0.000 0.993 384 S CB -0.552 62.646 63.200 -0.003 0.000 0.808 384 S HN 0.837 nan 8.310 nan 0.000 0.478 385 N N 1.250 119.951 118.700 0.002 0.000 2.707 385 N HA 0.336 5.082 4.740 0.009 0.000 0.249 385 N C -2.738 172.773 175.510 0.002 0.000 1.299 385 N CA -1.309 51.738 53.050 -0.004 0.000 0.769 385 N CB 1.875 40.352 38.487 -0.016 0.000 1.236 385 N HN 0.032 nan 8.380 nan 0.000 0.524 386 P HA -0.101 nan 4.420 nan 0.000 0.218 386 P C 1.176 178.480 177.300 0.006 0.000 1.148 386 P CA 1.045 64.156 63.100 0.019 0.000 0.822 386 P CB 0.516 32.228 31.700 0.021 0.000 0.784 387 A N 0.003 122.818 122.820 -0.007 0.000 1.902 387 A HA -0.243 4.083 4.320 0.009 0.000 0.217 387 A C 2.371 179.927 177.584 -0.047 0.000 1.181 387 A CA 1.977 54.001 52.037 -0.021 0.000 0.623 387 A CB -1.288 17.699 19.000 -0.022 0.000 0.818 387 A HN 0.114 nan 8.150 nan 0.000 0.443 388 E N 0.176 120.345 120.200 -0.053 0.000 2.110 388 E HA -0.111 4.245 4.350 0.009 0.000 0.193 388 E C 1.829 178.356 176.600 -0.121 0.000 0.988 388 E CA 1.626 57.973 56.400 -0.089 0.000 0.804 388 E CB -0.539 29.117 29.700 -0.073 0.000 0.745 388 E HN 0.261 nan 8.360 nan 0.000 0.458 389 V N 1.485 121.362 119.914 -0.063 0.000 2.358 389 V HA -0.233 3.893 4.120 0.009 0.000 0.246 389 V C 2.376 178.424 176.094 -0.078 0.000 1.047 389 V CA 2.196 64.470 62.300 -0.044 0.000 1.035 389 V CB -0.803 31.073 31.823 0.088 0.000 0.658 389 V HN 0.539 nan 8.190 nan 0.000 0.452 390 E N 1.261 121.440 120.200 -0.035 0.000 2.208 390 E HA -0.121 4.235 4.350 0.009 0.000 0.193 390 E C 2.035 178.580 176.600 -0.091 0.000 0.988 390 E CA 1.258 57.649 56.400 -0.015 0.000 0.828 390 E CB -0.319 29.395 29.700 0.023 0.000 0.763 390 E HN 0.493 nan 8.360 nan 0.000 0.478 391 A N 1.784 124.517 122.820 -0.144 0.000 1.898 391 A HA -0.044 4.282 4.320 0.009 0.000 0.216 391 A C 2.279 179.678 177.584 -0.307 0.000 1.181 391 A CA 1.072 52.992 52.037 -0.195 0.000 0.620 391 A CB -0.631 18.259 19.000 -0.183 0.000 0.819 391 A HN 0.293 nan 8.150 nan 0.000 0.442 392 L N -1.136 119.827 121.223 -0.433 0.000 2.141 392 L HA -0.146 4.200 4.340 0.009 0.000 0.209 392 L C 2.728 179.245 176.870 -0.588 0.000 1.094 392 L CA 1.635 56.060 54.840 -0.691 0.000 0.763 392 L CB -0.436 40.864 42.059 -1.264 0.000 0.908 392 L HN 0.452 nan 8.230 nan 0.000 0.437 393 R N 0.643 120.926 120.500 -0.362 0.000 2.092 393 R HA -0.209 4.137 4.340 0.009 0.000 0.231 393 R C 2.205 178.358 176.300 -0.245 0.000 1.119 393 R CA 1.545 57.620 56.100 -0.042 0.000 0.970 393 R CB -0.097 30.283 30.300 0.133 0.000 0.864 393 R HN 0.335 nan 8.270 nan 0.000 0.440 394 E N 0.235 120.165 120.200 -0.450 0.000 2.106 394 E HA -0.182 4.174 4.350 0.009 0.000 0.192 394 E C 1.460 177.607 176.600 -0.756 0.000 0.984 394 E CA 1.178 56.970 56.400 -1.014 0.000 0.806 394 E CB 0.182 29.578 29.700 -0.508 0.000 0.750 394 E HN 0.323 nan 8.360 nan 0.000 0.458 395 K N -0.088 120.072 120.400 -0.400 0.000 2.097 395 K HA -0.105 4.220 4.320 0.009 0.000 0.206 395 K C 2.111 178.622 176.600 -0.149 0.000 1.049 395 K CA 1.244 57.388 56.287 -0.239 0.000 0.933 395 K CB 0.038 32.423 32.500 -0.191 0.000 0.717 395 K HN 0.027 nan 8.250 nan 0.000 0.442 396 V N 1.278 121.132 119.914 -0.101 0.000 2.261 396 V HA -0.270 3.855 4.120 0.009 0.000 0.246 396 V C 2.282 178.441 176.094 0.109 0.000 1.047 396 V CA 1.913 64.246 62.300 0.057 0.000 1.015 396 V CB -0.659 31.279 31.823 0.192 0.000 0.642 396 V HN 0.352 nan 8.190 nan 0.000 0.446 397 Y N 1.048 121.442 120.300 0.157 0.000 2.439 397 Y HA 0.228 4.783 4.550 0.009 0.000 0.292 397 Y C 2.226 178.213 175.900 0.146 0.000 1.130 397 Y CA 0.614 58.859 58.100 0.243 0.000 1.254 397 Y CB -1.292 37.367 38.460 0.330 0.000 1.000 397 Y HN 0.076 nan 8.280 nan 0.000 0.554 398 A N 0.576 123.431 122.820 0.058 0.000 1.898 398 A HA -0.124 4.202 4.320 0.009 0.000 0.216 398 A C 2.378 179.957 177.584 -0.008 0.000 1.181 398 A CA 1.754 53.805 52.037 0.023 0.000 0.620 398 A CB -1.091 17.865 19.000 -0.073 0.000 0.819 398 A HN 0.482 nan 8.150 nan 0.000 0.442 399 S N -0.396 115.316 115.700 0.021 0.000 2.383 399 S HA -0.117 4.359 4.470 0.009 0.000 0.227 399 S C 1.844 176.499 174.600 0.093 0.000 1.026 399 S CA 1.341 59.572 58.200 0.052 0.000 0.981 399 S CB -0.393 62.839 63.200 0.054 0.000 0.818 399 S HN 0.498 nan 8.310 nan 0.000 0.472 400 L N 2.230 123.526 121.223 0.122 0.000 2.056 400 L HA -0.027 4.319 4.340 0.009 0.000 0.207 400 L C 2.254 179.165 176.870 0.068 0.000 1.078 400 L CA 1.944 56.896 54.840 0.186 0.000 0.749 400 L CB -0.762 41.497 42.059 0.334 0.000 0.901 400 L HN 0.356 nan 8.230 nan 0.000 0.433 401 E N -0.507 119.482 120.200 -0.353 0.000 2.110 401 E HA -0.222 4.133 4.350 0.009 0.000 0.193 401 E C 2.060 178.494 176.600 -0.276 0.000 0.988 401 E CA 1.141 57.055 56.400 -0.810 0.000 0.804 401 E CB -0.182 28.715 29.700 -1.339 0.000 0.745 401 E HN 0.600 nan 8.360 nan 0.000 0.458 402 A N 0.380 123.135 122.820 -0.108 0.000 1.902 402 A HA -0.205 4.121 4.320 0.009 0.000 0.217 402 A C 2.059 179.715 177.584 0.121 0.000 1.181 402 A CA 1.505 53.554 52.037 0.019 0.000 0.623 402 A CB -1.006 18.057 19.000 0.104 0.000 0.818 402 A HN 0.594 nan 8.150 nan 0.000 0.443 403 Y N 0.320 120.649 120.300 0.048 0.000 2.097 403 Y HA -0.323 4.233 4.550 0.010 0.000 0.282 403 Y C 2.667 178.634 175.900 0.112 0.000 1.152 403 Y CA 1.801 59.958 58.100 0.096 0.000 1.136 403 Y CB -0.859 37.663 38.460 0.104 0.000 0.975 403 Y HN 0.386 nan 8.280 nan 0.000 0.498 404 C N 0.378 119.803 119.300 0.208 0.000 2.413 404 C HA -0.182 4.284 4.460 0.009 0.000 0.276 404 C C 2.594 177.619 174.990 0.059 0.000 1.248 404 C CA 1.500 60.647 59.018 0.215 0.000 1.742 404 C CB -1.044 26.847 27.740 0.251 0.000 2.017 404 C HN 0.453 nan 8.230 nan 0.000 0.481 405 K N -0.028 120.318 120.400 -0.090 0.000 2.097 405 K HA -0.071 4.255 4.320 0.009 0.000 0.206 405 K C 1.928 178.346 176.600 -0.303 0.000 1.049 405 K CA 1.334 57.489 56.287 -0.219 0.000 0.933 405 K CB -0.382 31.899 32.500 -0.364 0.000 0.717 405 K HN 0.630 nan 8.250 nan 0.000 0.442 406 H N -1.355 117.651 119.070 -0.106 0.000 2.465 406 H HA 0.097 4.658 4.556 0.009 0.000 0.289 406 H C 1.710 176.887 175.328 -0.251 0.000 1.022 406 H CA 0.927 56.887 56.048 -0.146 0.000 1.340 406 H CB 0.407 30.092 29.762 -0.129 0.000 1.437 406 H HN 0.018 nan 8.280 nan 0.000 0.539 407 K N 0.278 120.487 120.400 -0.319 0.000 2.186 407 K HA -0.035 4.291 4.320 0.009 0.000 0.202 407 K C -0.235 175.906 176.600 -0.764 0.000 1.052 407 K CA 0.783 56.675 56.287 -0.658 0.000 0.965 407 K CB 0.358 32.183 32.500 -1.126 0.000 0.746 407 K HN 0.122 nan 8.250 nan 0.000 0.457 408 Y N 0.232 120.460 120.300 -0.121 0.000 2.470 408 Y HA 0.281 4.837 4.550 0.009 0.000 0.352 408 Y C -2.058 173.811 175.900 -0.052 0.000 0.967 408 Y CA -2.079 55.986 58.100 -0.059 0.000 1.121 408 Y CB 1.243 39.687 38.460 -0.027 0.000 1.149 408 Y HN 0.081 nan 8.280 nan 0.000 0.641 409 P HA -0.237 nan 4.420 nan 0.000 0.219 409 P C 1.104 178.420 177.300 0.027 0.000 1.146 409 P CA 1.647 64.748 63.100 0.000 0.000 0.808 409 P CB 0.476 32.164 31.700 -0.020 0.000 0.779 410 E N 1.392 121.622 120.200 0.050 0.000 2.482 410 E HA -0.151 4.205 4.350 0.009 0.000 0.196 410 E C 0.558 177.189 176.600 0.052 0.000 1.047 410 E CA 0.520 56.948 56.400 0.046 0.000 0.869 410 E CB -0.515 29.213 29.700 0.047 0.000 0.836 410 E HN 0.503 nan 8.360 nan 0.000 0.520 411 Q N 0.954 120.798 119.800 0.073 0.000 2.674 411 Q HA 0.347 4.692 4.340 0.009 0.000 0.249 411 Q C -2.208 173.823 176.000 0.050 0.000 1.011 411 Q CA -1.967 53.867 55.803 0.051 0.000 0.734 411 Q CB 1.447 30.206 28.738 0.035 0.000 1.201 411 Q HN -0.130 nan 8.270 nan 0.000 0.498 412 P HA -0.159 nan 4.420 nan 0.000 0.221 412 P C 0.873 178.207 177.300 0.057 0.000 1.145 412 P CA 1.408 64.532 63.100 0.040 0.000 0.795 412 P CB 0.192 31.907 31.700 0.025 0.000 0.775 413 G N -0.412 108.412 108.800 0.041 0.000 3.042 413 G HA2 -0.050 3.916 3.960 0.009 0.000 0.212 413 G HA3 -0.050 3.916 3.960 0.009 0.000 0.212 413 G C 1.708 176.631 174.900 0.038 0.000 1.166 413 G CA -0.253 44.868 45.100 0.036 0.000 0.767 413 G HN 0.194 nan 8.290 nan 0.000 0.546 414 R N -0.465 120.065 120.500 0.050 0.000 2.083 414 R HA -0.125 4.221 4.340 0.009 0.000 0.237 414 R C 2.070 178.435 176.300 0.110 0.000 1.137 414 R CA 1.315 57.435 56.100 0.034 0.000 0.951 414 R CB -0.381 29.913 30.300 -0.009 0.000 0.851 414 R HN 0.330 nan 8.270 nan 0.000 0.434 415 F N 1.114 121.068 119.950 0.007 0.000 2.065 415 F HA -0.214 4.319 4.527 0.009 0.000 0.298 415 F C 2.096 177.891 175.800 -0.008 0.000 1.112 415 F CA 1.576 59.589 58.000 0.022 0.000 1.212 415 F CB -0.882 38.138 39.000 0.033 0.000 0.975 415 F HN 0.095 nan 8.300 nan 0.000 0.476 416 A N 0.303 123.045 122.820 -0.130 0.000 1.883 416 A HA -0.227 4.098 4.320 0.009 0.000 0.217 416 A C 2.298 179.764 177.584 -0.197 0.000 1.186 416 A CA 1.981 53.859 52.037 -0.264 0.000 0.624 416 A CB -0.786 18.140 19.000 -0.123 0.000 0.822 416 A HN 0.489 nan 8.150 nan 0.000 0.444 417 K N -0.873 119.465 120.400 -0.104 0.000 2.044 417 K HA -0.162 4.164 4.320 0.009 0.000 0.210 417 K C 1.809 178.350 176.600 -0.098 0.000 1.049 417 K CA 1.425 57.660 56.287 -0.086 0.000 0.927 417 K CB -0.414 32.052 32.500 -0.057 0.000 0.713 417 K HN 0.298 nan 8.250 nan 0.000 0.443 418 L N 0.657 121.828 121.223 -0.088 0.000 1.989 418 L HA -0.194 4.152 4.340 0.009 0.000 0.211 418 L C 2.195 178.991 176.870 -0.123 0.000 1.071 418 L CA 1.487 56.284 54.840 -0.071 0.000 0.749 418 L CB -0.851 41.207 42.059 -0.002 0.000 0.890 418 L HN 0.119 nan 8.230 nan 0.000 0.431 419 L N -1.081 120.007 121.223 -0.224 0.000 2.083 419 L HA -0.167 4.179 4.340 0.009 0.000 0.209 419 L C 2.163 178.923 176.870 -0.183 0.000 1.083 419 L CA 1.426 56.114 54.840 -0.253 0.000 0.752 419 L CB -0.789 40.999 42.059 -0.451 0.000 0.899 419 L HN 0.194 nan 8.230 nan 0.000 0.433 420 L N -1.039 120.084 121.223 -0.166 0.000 2.675 420 L HA -0.053 4.293 4.340 0.009 0.000 0.238 420 L C 1.873 178.682 176.870 -0.102 0.000 1.155 420 L CA 0.025 54.789 54.840 -0.126 0.000 0.881 420 L CB -0.357 41.635 42.059 -0.112 0.000 1.008 420 L HN 0.150 nan 8.230 nan 0.000 0.443 421 R N -0.836 119.604 120.500 -0.100 0.000 2.290 421 R HA 0.118 4.464 4.340 0.009 0.000 0.197 421 R C 1.757 177.999 176.300 -0.097 0.000 0.913 421 R CA 0.204 56.250 56.100 -0.090 0.000 1.040 421 R CB 0.031 30.282 30.300 -0.082 0.000 0.992 421 R HN 0.228 nan 8.270 nan 0.000 0.500 422 L N 0.905 122.069 121.223 -0.099 0.000 2.093 422 L HA -0.027 4.318 4.340 0.009 0.000 0.208 422 L C -0.811 176.003 176.870 -0.093 0.000 1.085 422 L CA 1.684 56.467 54.840 -0.095 0.000 0.755 422 L CB -1.403 40.604 42.059 -0.087 0.000 0.904 422 L HN 0.029 nan 8.230 nan 0.000 0.435 423 P HA -0.081 nan 4.420 nan 0.000 0.216 423 P C 1.620 178.868 177.300 -0.087 0.000 1.153 423 P CA 1.587 64.638 63.100 -0.081 0.000 0.844 423 P CB 0.022 31.678 31.700 -0.073 0.000 0.787 424 A N -0.262 122.503 122.820 -0.091 0.000 1.877 424 A HA -0.191 4.134 4.320 0.009 0.000 0.216 424 A C 2.138 179.650 177.584 -0.121 0.000 1.186 424 A CA 1.594 53.572 52.037 -0.098 0.000 0.620 424 A CB -1.728 17.215 19.000 -0.095 0.000 0.822 424 A HN 0.175 nan 8.150 nan 0.000 0.443 425 L N -0.357 120.789 121.223 -0.130 0.000 2.083 425 L HA -0.131 4.215 4.340 0.009 0.000 0.209 425 L C 2.361 179.138 176.870 -0.155 0.000 1.083 425 L CA 2.470 57.215 54.840 -0.158 0.000 0.752 425 L CB -0.551 41.414 42.059 -0.157 0.000 0.899 425 L HN 0.404 nan 8.230 nan 0.000 0.433 426 R N 0.048 120.472 120.500 -0.126 0.000 2.070 426 R HA -0.125 4.221 4.340 0.009 0.000 0.233 426 R C 2.431 178.661 176.300 -0.116 0.000 1.137 426 R CA 2.147 58.179 56.100 -0.115 0.000 0.945 426 R CB -1.037 29.210 30.300 -0.088 0.000 0.845 426 R HN 0.651 nan 8.270 nan 0.000 0.430 427 S N -0.165 115.472 115.700 -0.104 0.000 2.383 427 S HA -0.081 4.395 4.470 0.009 0.000 0.227 427 S C 2.204 176.733 174.600 -0.119 0.000 1.026 427 S CA 1.288 59.430 58.200 -0.096 0.000 0.981 427 S CB -0.533 62.621 63.200 -0.077 0.000 0.818 427 S HN 0.350 nan 8.310 nan 0.000 0.472 428 I N 2.396 122.877 120.570 -0.148 0.000 2.252 428 I HA -0.073 4.102 4.170 0.009 0.000 0.245 428 I C 2.892 178.873 176.117 -0.227 0.000 1.102 428 I CA 1.149 62.331 61.300 -0.197 0.000 1.385 428 I CB -0.990 36.874 38.000 -0.227 0.000 1.064 428 I HN 0.467 nan 8.210 nan 0.000 0.414 429 G N 1.048 109.720 108.800 -0.214 0.000 2.440 429 G HA2 -0.209 3.757 3.960 0.009 0.000 0.218 429 G HA3 -0.209 3.757 3.960 0.009 0.000 0.218 429 G C 1.696 176.481 174.900 -0.191 0.000 1.154 429 G CA 0.555 45.519 45.100 -0.226 0.000 0.767 429 G HN 0.260 nan 8.290 nan 0.000 0.552 430 L N -0.160 120.971 121.223 -0.153 0.000 2.046 430 L HA -0.051 4.295 4.340 0.009 0.000 0.208 430 L C 2.986 179.782 176.870 -0.124 0.000 1.077 430 L CA 1.058 55.825 54.840 -0.122 0.000 0.747 430 L CB -0.312 41.689 42.059 -0.097 0.000 0.896 430 L HN 0.073 nan 8.230 nan 0.000 0.432 431 K N -0.394 119.936 120.400 -0.115 0.000 2.097 431 K HA -0.099 4.226 4.320 0.009 0.000 0.205 431 K C 2.157 178.719 176.600 -0.062 0.000 1.050 431 K CA 1.123 57.369 56.287 -0.067 0.000 0.938 431 K CB -0.820 31.689 32.500 0.014 0.000 0.718 431 K HN 0.353 nan 8.250 nan 0.000 0.442 432 C N 0.914 120.112 119.300 -0.170 0.000 2.422 432 C HA -0.032 4.434 4.460 0.009 0.000 0.279 432 C C 2.809 177.766 174.990 -0.054 0.000 1.305 432 C CA 0.397 59.289 59.018 -0.210 0.000 1.757 432 C CB -0.898 26.587 27.740 -0.424 0.000 1.962 432 C HN 0.367 nan 8.230 nan 0.000 0.499 433 L N 0.137 121.322 121.223 -0.064 0.000 2.023 433 L HA -0.114 4.231 4.340 0.009 0.000 0.205 433 L C 2.679 179.548 176.870 -0.001 0.000 1.073 433 L CA 1.480 56.322 54.840 0.004 0.000 0.745 433 L CB -0.607 41.441 42.059 -0.017 0.000 0.900 433 L HN 0.377 nan 8.230 nan 0.000 0.435 434 E N -0.652 119.481 120.200 -0.112 0.000 2.070 434 E HA -0.236 4.119 4.350 0.009 0.000 0.197 434 E C 1.465 177.918 176.600 -0.243 0.000 1.004 434 E CA 1.185 57.445 56.400 -0.233 0.000 0.805 434 E CB -0.033 29.392 29.700 -0.459 0.000 0.744 434 E HN 0.543 nan 8.360 nan 0.000 0.451 435 H N -0.068 119.039 119.070 0.061 0.000 2.538 435 H HA 0.098 4.661 4.556 0.010 0.000 0.286 435 H C 0.108 175.515 175.328 0.132 0.000 1.035 435 H CA 0.115 56.215 56.048 0.087 0.000 1.169 435 H CB 0.258 30.063 29.762 0.072 0.000 1.417 435 H HN 0.042 nan 8.280 nan 0.000 0.567 436 L N 0.839 122.195 121.223 0.222 0.000 3.762 436 L HA -0.265 4.080 4.340 0.009 0.000 0.460 436 L C 1.315 178.301 176.870 0.194 0.000 1.255 436 L CA 0.379 55.380 54.840 0.268 0.000 0.783 436 L CB -2.853 39.451 42.059 0.407 0.000 1.600 436 L HN 0.248 nan 8.230 nan 0.000 0.862 437 F N 1.594 121.492 119.950 -0.085 0.000 2.008 437 F HA -0.286 4.246 4.527 0.008 0.000 0.297 437 F C 2.154 177.817 175.800 -0.227 0.000 1.156 437 F CA 2.590 60.449 58.000 -0.235 0.000 1.191 437 F CB -0.392 38.294 39.000 -0.523 0.000 0.955 437 F HN 0.183 nan 8.300 nan 0.000 0.497 438 F N -0.336 119.565 119.950 -0.082 0.000 2.091 438 F HA -0.246 4.286 4.527 0.008 0.000 0.299 438 F C 2.325 178.051 175.800 -0.123 0.000 1.103 438 F CA 1.509 59.383 58.000 -0.210 0.000 1.228 438 F CB -1.634 37.257 39.000 -0.182 0.000 0.984 438 F HN -0.043 nan 8.300 nan 0.000 0.477 439 F N 0.636 120.703 119.950 0.195 0.000 2.126 439 F HA -0.181 4.351 4.527 0.008 0.000 0.299 439 F C 2.214 178.035 175.800 0.034 0.000 1.096 439 F CA 1.182 59.248 58.000 0.111 0.000 1.255 439 F CB -1.291 37.781 39.000 0.121 0.000 0.997 439 F HN -0.040 nan 8.300 nan 0.000 0.479 440 K N -0.009 120.494 120.400 0.171 0.000 2.217 440 K HA -0.041 4.284 4.320 0.009 0.000 0.202 440 K C 2.020 178.594 176.600 -0.043 0.000 1.051 440 K CA 0.666 56.986 56.287 0.054 0.000 0.952 440 K CB -0.293 32.223 32.500 0.026 0.000 0.736 440 K HN 0.300 nan 8.250 nan 0.000 0.453 441 L N 0.785 121.930 121.223 -0.130 0.000 2.291 441 L HA -0.096 4.250 4.340 0.009 0.000 0.214 441 L C 2.042 178.877 176.870 -0.058 0.000 1.120 441 L CA 0.725 55.464 54.840 -0.167 0.000 0.799 441 L CB -0.348 41.542 42.059 -0.281 0.000 0.925 441 L HN 0.165 nan 8.230 nan 0.000 0.446 442 I N -0.104 120.473 120.570 0.011 0.000 2.454 442 I HA -0.086 4.089 4.170 0.009 0.000 0.254 442 I C 1.215 177.344 176.117 0.020 0.000 1.156 442 I CA 0.702 62.022 61.300 0.033 0.000 1.433 442 I CB -0.749 37.301 38.000 0.082 0.000 1.082 442 I HN 0.386 nan 8.210 nan 0.000 0.432 443 G N 1.842 110.653 108.800 0.017 0.000 2.690 443 G HA2 -0.213 3.753 3.960 0.009 0.000 0.686 443 G HA3 -0.213 3.753 3.960 0.009 0.000 0.686 443 G C -0.032 174.889 174.900 0.035 0.000 1.277 443 G CA -0.022 45.086 45.100 0.014 0.000 0.799 443 G HN 0.424 nan 8.290 nan 0.000 0.613 444 D N -1.328 119.091 120.400 0.031 0.000 2.305 444 D HA 0.022 4.668 4.640 0.009 0.000 0.206 444 D C 2.226 178.556 176.300 0.049 0.000 0.974 444 D CA 1.928 55.953 54.000 0.042 0.000 0.871 444 D CB -0.333 40.485 40.800 0.030 0.000 0.947 444 D HN 0.704 nan 8.370 nan 0.000 0.516 445 T N -0.351 114.227 114.554 0.040 0.000 2.684 445 T HA -0.100 4.256 4.350 0.009 0.000 0.267 445 T C -0.767 173.975 174.700 0.072 0.000 1.036 445 T CA 1.029 63.156 62.100 0.044 0.000 1.148 445 T CB -1.713 67.172 68.868 0.029 0.000 0.863 445 T HN 0.166 nan 8.240 nan 0.000 0.436 446 P HA 0.153 nan 4.420 nan 0.000 0.239 446 P C 0.809 178.237 177.300 0.214 0.000 1.184 446 P CA 0.369 63.523 63.100 0.089 0.000 0.760 446 P CB -0.168 31.545 31.700 0.021 0.000 0.884 447 I N -0.438 120.255 120.570 0.206 0.000 2.685 447 I HA -0.037 4.139 4.170 0.009 0.000 0.251 447 I C 1.503 177.715 176.117 0.159 0.000 1.102 447 I CA 1.190 62.653 61.300 0.272 0.000 1.442 447 I CB -1.181 36.900 38.000 0.135 0.000 1.194 447 I HN -0.012 nan 8.210 nan 0.000 0.448 448 D N 0.386 120.839 120.400 0.088 0.000 2.219 448 D HA -0.144 4.502 4.640 0.009 0.000 0.205 448 D C 2.014 178.347 176.300 0.056 0.000 0.970 448 D CA 1.195 55.215 54.000 0.033 0.000 0.851 448 D CB -0.229 40.586 40.800 0.025 0.000 0.943 448 D HN 0.245 nan 8.370 nan 0.000 0.488 449 T N 0.980 115.616 114.554 0.137 0.000 2.545 449 T HA -0.191 4.164 4.350 0.009 0.000 0.261 449 T C 1.709 176.529 174.700 0.201 0.000 1.097 449 T CA 1.751 63.944 62.100 0.156 0.000 1.189 449 T CB -0.379 68.585 68.868 0.160 0.000 0.863 449 T HN 0.191 nan 8.240 nan 0.000 0.405 450 F N 0.617 120.565 119.950 -0.004 0.000 2.748 450 F HA 0.326 4.858 4.527 0.008 0.000 0.299 450 F C 1.612 177.408 175.800 -0.007 0.000 1.154 450 F CA -0.121 57.876 58.000 -0.005 0.000 1.446 450 F CB -1.098 37.899 39.000 -0.005 0.000 1.112 450 F HN 0.167 nan 8.300 nan 0.000 0.584 451 L N 0.522 121.475 121.223 -0.451 0.000 2.095 451 L HA 0.063 4.409 4.340 0.009 0.000 0.204 451 L C 2.288 179.037 176.870 -0.203 0.000 1.080 451 L CA 1.615 56.169 54.840 -0.477 0.000 0.759 451 L CB -0.660 41.184 42.059 -0.358 0.000 0.914 451 L HN 0.194 nan 8.230 nan 0.000 0.439 452 M N -1.037 118.504 119.600 -0.098 0.000 2.374 452 M HA -0.189 4.296 4.480 0.009 0.000 0.264 452 M C 2.066 178.346 176.300 -0.033 0.000 1.067 452 M CA 1.354 56.625 55.300 -0.048 0.000 1.103 452 M CB -0.190 32.403 32.600 -0.013 0.000 1.402 452 M HN 0.344 nan 8.290 nan 0.000 0.444 453 E N 0.840 121.028 120.200 -0.019 0.000 2.046 453 E HA -0.172 4.184 4.350 0.009 0.000 0.190 453 E C 1.930 178.521 176.600 -0.014 0.000 0.982 453 E CA 1.049 57.456 56.400 0.011 0.000 0.800 453 E CB 0.018 29.762 29.700 0.075 0.000 0.756 453 E HN 0.484 nan 8.360 nan 0.000 0.449 454 M N 0.567 120.132 119.600 -0.059 0.000 2.202 454 M HA -0.165 4.321 4.480 0.009 0.000 0.262 454 M C 1.433 177.703 176.300 -0.050 0.000 1.063 454 M CA 1.106 56.368 55.300 -0.062 0.000 1.097 454 M CB -0.165 32.360 32.600 -0.125 0.000 1.382 454 M HN 0.175 nan 8.290 nan 0.000 0.413 455 L N -2.461 118.729 121.223 -0.055 0.000 2.965 455 L HA 0.388 4.734 4.340 0.009 0.000 0.254 455 L C 0.520 177.374 176.870 -0.027 0.000 1.220 455 L CA 0.334 55.149 54.840 -0.040 0.000 1.023 455 L CB -0.326 41.704 42.059 -0.048 0.000 1.355 455 L HN -0.022 nan 8.230 nan 0.000 0.545 456 E N 0.602 120.790 120.200 -0.020 0.000 3.191 456 E HA 0.580 4.935 4.350 0.009 0.000 0.192 456 E C 0.798 177.395 176.600 -0.004 0.000 0.972 456 E CA 0.075 56.468 56.400 -0.011 0.000 1.266 456 E CB 0.358 30.053 29.700 -0.008 0.000 1.076 456 E HN 0.424 nan 8.360 nan 0.000 0.462 457 A N 0.556 123.373 122.820 -0.005 0.000 2.363 457 A HA 0.569 4.895 4.320 0.009 0.000 0.291 457 A C -1.164 176.421 177.584 0.002 0.000 1.210 457 A CA 0.337 52.374 52.037 0.000 0.000 0.892 457 A CB -0.917 18.082 19.000 -0.002 0.000 1.121 457 A HN 0.406 nan 8.150 nan 0.000 0.522 458 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 0.005 0.000 0.726