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 3f5c_1_B DATA FIRST_RESID 251 DATA SEQUENCE KDPQVVCEAA SAGLLKTLRF VKYLPCFQIL PLDQQLVLVR SCWAPLLMLE DATA SEQUENCE LAQDHLHFEM MEIXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXHLLPAAAV QAIKSFFFKC WSLNIDTKEY AYLKGTVLFN PDLPGLQCVK DATA SEQUENCE YIEGLQWRTQ QILTEHIRMM QREYQIRSAE LNSALFLLRF INSDVVTELF DATA SEQUENCE FRPIIGAVSM DDMMLEMLCA KL 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 251 K HA 0.000 nan 4.320 nan 0.000 0.191 251 K C 0.000 176.642 176.600 0.070 0.000 0.988 251 K CA 0.000 56.317 56.287 0.050 0.000 0.838 251 K CB 0.000 32.522 32.500 0.037 0.000 1.064 252 D N -0.757 119.685 120.400 0.070 0.000 2.995 252 D HA 0.154 4.794 4.640 -0.001 0.000 0.289 252 D C -1.419 174.921 176.300 0.066 0.000 1.116 252 D CA 0.540 54.596 54.000 0.095 0.000 0.994 252 D CB -1.013 39.852 40.800 0.108 0.000 1.209 252 D HN 0.136 nan 8.370 nan 0.000 0.458 253 P HA -0.165 nan 4.420 nan 0.000 0.210 253 P C 1.789 179.097 177.300 0.014 0.000 1.185 253 P CA 1.961 65.072 63.100 0.018 0.000 0.924 253 P CB -0.119 31.589 31.700 0.013 0.000 0.786 254 Q N -0.455 119.354 119.800 0.016 0.000 2.083 254 Q HA -0.062 4.278 4.340 -0.001 0.000 0.198 254 Q C 2.154 178.158 176.000 0.008 0.000 0.969 254 Q CA 1.531 57.339 55.803 0.008 0.000 0.838 254 Q CB -1.763 26.981 28.738 0.010 0.000 0.900 254 Q HN 0.118 nan 8.270 nan 0.000 0.436 255 V N 2.536 122.463 119.914 0.022 0.000 2.270 255 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 255 V C 2.762 178.871 176.094 0.026 0.000 1.043 255 V CA 1.780 64.095 62.300 0.025 0.000 1.014 255 V CB -0.703 31.144 31.823 0.040 0.000 0.645 255 V HN 0.396 nan 8.190 nan 0.000 0.447 256 V N -2.109 117.835 119.914 0.050 0.000 2.343 256 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 256 V C 2.268 178.360 176.094 -0.003 0.000 1.051 256 V CA 2.262 64.597 62.300 0.060 0.000 1.036 256 V CB -1.605 30.297 31.823 0.131 0.000 0.654 256 V HN 0.548 nan 8.190 nan 0.000 0.451 257 C N 0.653 119.947 119.300 -0.009 0.000 2.422 257 C HA -0.115 4.345 4.460 -0.001 0.000 0.279 257 C C 2.777 177.676 174.990 -0.152 0.000 1.305 257 C CA 1.643 60.605 59.018 -0.094 0.000 1.757 257 C CB -1.130 26.566 27.740 -0.074 0.000 1.962 257 C HN 0.812 nan 8.230 nan 0.000 0.499 258 E N 1.188 121.342 120.200 -0.075 0.000 2.028 258 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 258 E C 2.232 178.790 176.600 -0.071 0.000 0.988 258 E CA 1.408 57.773 56.400 -0.058 0.000 0.799 258 E CB -0.237 29.450 29.700 -0.023 0.000 0.755 258 E HN 0.547 nan 8.360 nan 0.000 0.447 259 A N 1.093 123.875 122.820 -0.063 0.000 2.019 259 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 259 A C 2.301 179.804 177.584 -0.135 0.000 1.164 259 A CA 1.643 53.640 52.037 -0.066 0.000 0.644 259 A CB -0.511 18.472 19.000 -0.028 0.000 0.805 259 A HN 0.423 nan 8.150 nan 0.000 0.449 260 A N -0.913 121.763 122.820 -0.241 0.000 1.897 260 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 260 A C 2.456 179.878 177.584 -0.270 0.000 1.181 260 A CA 1.875 53.654 52.037 -0.430 0.000 0.620 260 A CB -0.907 17.613 19.000 -0.801 0.000 0.821 260 A HN 0.542 nan 8.150 nan 0.000 0.443 261 S N -0.170 115.386 115.700 -0.240 0.000 2.368 261 S HA -0.066 4.403 4.470 -0.001 0.000 0.225 261 S C 2.206 176.841 174.600 0.059 0.000 1.030 261 S CA 1.625 59.846 58.200 0.036 0.000 0.999 261 S CB -0.518 62.694 63.200 0.020 0.000 0.844 261 S HN 0.823 nan 8.310 nan 0.000 0.459 262 A N 0.939 123.753 122.820 -0.010 0.000 1.917 262 A HA 0.027 4.347 4.320 -0.001 0.000 0.219 262 A C 2.383 179.960 177.584 -0.011 0.000 1.182 262 A CA 2.009 54.040 52.037 -0.010 0.000 0.633 262 A CB -1.770 17.216 19.000 -0.024 0.000 0.819 262 A HN 0.661 nan 8.150 nan 0.000 0.448 263 G N -0.523 108.259 108.800 -0.030 0.000 2.442 263 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 263 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 263 G C 1.575 176.481 174.900 0.010 0.000 1.141 263 G CA 0.960 46.038 45.100 -0.037 0.000 0.763 263 G HN 0.454 nan 8.290 nan 0.000 0.554 264 L N -0.491 120.783 121.223 0.084 0.000 2.046 264 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 264 L C 2.808 179.684 176.870 0.011 0.000 1.077 264 L CA 0.811 55.704 54.840 0.088 0.000 0.747 264 L CB -0.205 41.936 42.059 0.137 0.000 0.896 264 L HN 0.148 nan 8.230 nan 0.000 0.432 265 L N 0.158 121.384 121.223 0.006 0.000 1.970 265 L HA -0.276 4.063 4.340 -0.001 0.000 0.212 265 L C 2.514 179.366 176.870 -0.030 0.000 1.071 265 L CA 1.858 56.685 54.840 -0.022 0.000 0.751 265 L CB -0.950 41.101 42.059 -0.014 0.000 0.889 265 L HN 0.166 nan 8.230 nan 0.000 0.432 266 K N -1.294 119.093 120.400 -0.022 0.000 2.160 266 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 266 K C 1.949 178.542 176.600 -0.012 0.000 1.047 266 K CA 1.723 57.996 56.287 -0.023 0.000 0.930 266 K CB -0.430 32.045 32.500 -0.042 0.000 0.720 266 K HN 0.388 nan 8.250 nan 0.000 0.450 267 T N 1.890 116.435 114.554 -0.016 0.000 2.701 267 T HA -0.058 4.291 4.350 -0.001 0.000 0.263 267 T C 1.852 176.572 174.700 0.032 0.000 1.040 267 T CA 0.911 63.015 62.100 0.007 0.000 1.147 267 T CB -0.118 68.757 68.868 0.013 0.000 0.865 267 T HN 0.100 nan 8.240 nan 0.000 0.426 268 L N 0.608 121.811 121.223 -0.032 0.000 2.056 268 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 268 L C 2.865 179.633 176.870 -0.169 0.000 1.078 268 L CA 1.376 56.157 54.840 -0.097 0.000 0.749 268 L CB -0.706 41.295 42.059 -0.097 0.000 0.901 268 L HN 0.222 nan 8.230 nan 0.000 0.433 269 R N 0.179 120.578 120.500 -0.167 0.000 2.113 269 R HA -0.269 4.070 4.340 -0.001 0.000 0.244 269 R C 2.425 178.555 176.300 -0.284 0.000 1.142 269 R CA 2.165 58.074 56.100 -0.318 0.000 0.953 269 R CB -0.497 29.688 30.300 -0.193 0.000 0.860 269 R HN 0.261 nan 8.270 nan 0.000 0.438 270 F N 0.567 120.390 119.950 -0.212 0.000 2.069 270 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 270 F C 1.950 177.648 175.800 -0.170 0.000 1.113 270 F CA 1.841 59.761 58.000 -0.134 0.000 1.214 270 F CB -0.398 38.533 39.000 -0.115 0.000 0.978 270 F HN -0.163 nan 8.300 nan 0.000 0.474 271 V N 0.839 120.526 119.914 -0.378 0.000 2.261 271 V HA -0.339 3.781 4.120 -0.001 0.000 0.246 271 V C 2.439 178.116 176.094 -0.695 0.000 1.047 271 V CA 2.402 64.281 62.300 -0.702 0.000 1.015 271 V CB -0.941 30.488 31.823 -0.657 0.000 0.642 271 V HN 0.314 nan 8.190 nan 0.000 0.446 272 K N -0.950 119.170 120.400 -0.466 0.000 2.127 272 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 272 K C 2.035 178.677 176.600 0.070 0.000 1.047 272 K CA 2.120 58.319 56.287 -0.146 0.000 0.927 272 K CB -0.296 32.069 32.500 -0.225 0.000 0.716 272 K HN 0.637 nan 8.250 nan 0.000 0.450 273 Y N 0.464 120.733 120.300 -0.052 0.000 2.546 273 Y HA 0.065 4.615 4.550 -0.001 0.000 0.287 273 Y C 0.326 176.213 175.900 -0.021 0.000 1.158 273 Y CA -0.858 57.233 58.100 -0.015 0.000 1.307 273 Y CB 0.310 38.754 38.460 -0.028 0.000 1.036 273 Y HN -0.071 nan 8.280 nan 0.000 0.532 274 L N 2.551 123.809 121.223 0.057 0.000 2.513 274 L HA -0.048 4.292 4.340 -0.001 0.000 0.272 274 L C -1.568 175.425 176.870 0.204 0.000 1.187 274 L CA -1.278 53.602 54.840 0.065 0.000 0.895 274 L CB 0.361 42.424 42.059 0.006 0.000 1.147 274 L HN -0.017 nan 8.230 nan 0.000 0.483 275 P HA -0.137 nan 4.420 nan 0.000 0.214 275 P C 1.683 179.095 177.300 0.186 0.000 1.162 275 P CA 1.191 64.378 63.100 0.145 0.000 0.879 275 P CB -0.034 31.726 31.700 0.100 0.000 0.786 276 C N -2.609 116.813 119.300 0.203 0.000 2.401 276 C HA -0.124 4.335 4.460 -0.001 0.000 0.286 276 C C 2.466 177.695 174.990 0.398 0.000 1.332 276 C CA 0.021 59.196 59.018 0.261 0.000 1.795 276 C CB -2.602 25.204 27.740 0.109 0.000 1.922 276 C HN 0.119 nan 8.230 nan 0.000 0.520 277 F N 2.751 122.838 119.950 0.229 0.000 2.243 277 F HA 0.050 4.577 4.527 -0.000 0.000 0.287 277 F C 2.790 178.676 175.800 0.143 0.000 1.067 277 F CA 1.491 59.622 58.000 0.219 0.000 1.304 277 F CB -0.596 38.489 39.000 0.141 0.000 1.087 277 F HN 0.239 nan 8.300 nan 0.000 0.513 278 Q N 0.323 120.248 119.800 0.208 0.000 2.437 278 Q HA -0.140 4.200 4.340 -0.001 0.000 0.210 278 Q C 2.004 177.980 176.000 -0.040 0.000 0.972 278 Q CA 1.448 57.282 55.803 0.051 0.000 0.903 278 Q CB -0.632 28.212 28.738 0.177 0.000 0.967 278 Q HN 0.610 nan 8.270 nan 0.000 0.486 279 I N 0.672 121.237 120.570 -0.009 0.000 3.291 279 I HA 0.042 4.212 4.170 -0.001 0.000 0.279 279 I C 0.237 176.286 176.117 -0.114 0.000 1.294 279 I CA 0.016 61.290 61.300 -0.043 0.000 1.428 279 I CB 0.358 38.351 38.000 -0.012 0.000 1.070 279 I HN 0.195 nan 8.210 nan 0.000 0.478 280 L N 1.777 122.904 121.223 -0.160 0.000 2.399 280 L HA 0.320 4.660 4.340 -0.001 0.000 0.266 280 L C -2.066 174.695 176.870 -0.181 0.000 1.114 280 L CA -1.850 52.882 54.840 -0.181 0.000 0.804 280 L CB 0.123 42.068 42.059 -0.191 0.000 1.146 280 L HN -0.112 nan 8.230 nan 0.000 0.451 281 P HA -0.018 nan 4.420 nan 0.000 0.271 281 P C 0.365 177.602 177.300 -0.105 0.000 1.233 281 P CA -0.384 62.656 63.100 -0.099 0.000 0.789 281 P CB 0.647 32.304 31.700 -0.071 0.000 0.951 282 L N 2.267 123.445 121.223 -0.074 0.000 2.027 282 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 282 L C 1.850 178.697 176.870 -0.039 0.000 1.074 282 L CA 1.971 56.774 54.840 -0.061 0.000 0.745 282 L CB -1.270 40.768 42.059 -0.035 0.000 0.898 282 L HN 0.445 nan 8.230 nan 0.000 0.433 283 D N -1.545 118.839 120.400 -0.026 0.000 2.149 283 D HA -0.293 4.347 4.640 -0.001 0.000 0.194 283 D C 1.635 177.936 176.300 0.001 0.000 1.001 283 D CA 1.587 55.582 54.000 -0.008 0.000 0.849 283 D CB -0.405 40.391 40.800 -0.006 0.000 0.939 283 D HN 0.472 nan 8.370 nan 0.000 0.449 284 Q N 0.501 120.294 119.800 -0.013 0.000 2.096 284 Q HA -0.040 4.300 4.340 -0.001 0.000 0.197 284 Q C 2.497 178.503 176.000 0.010 0.000 0.964 284 Q CA 0.785 56.593 55.803 0.009 0.000 0.838 284 Q CB -0.398 28.344 28.738 0.007 0.000 0.906 284 Q HN 0.571 nan 8.270 nan 0.000 0.444 285 Q N 0.384 120.132 119.800 -0.086 0.000 2.112 285 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 285 Q C 2.139 178.211 176.000 0.121 0.000 0.987 285 Q CA 1.193 56.920 55.803 -0.127 0.000 0.858 285 Q CB -0.233 28.294 28.738 -0.353 0.000 0.905 285 Q HN 0.171 nan 8.270 nan 0.000 0.420 286 L N 0.158 121.421 121.223 0.067 0.000 2.056 286 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 286 L C 2.138 179.067 176.870 0.098 0.000 1.078 286 L CA 1.323 56.212 54.840 0.083 0.000 0.749 286 L CB -0.547 41.537 42.059 0.041 0.000 0.901 286 L HN -0.019 nan 8.230 nan 0.000 0.433 287 V N -0.130 119.835 119.914 0.084 0.000 2.214 287 V HA -0.386 3.734 4.120 -0.001 0.000 0.247 287 V C 2.585 178.745 176.094 0.110 0.000 1.051 287 V CA 2.357 64.708 62.300 0.086 0.000 1.003 287 V CB -0.718 31.149 31.823 0.073 0.000 0.635 287 V HN 0.449 nan 8.190 nan 0.000 0.447 288 L N -0.250 121.056 121.223 0.139 0.000 1.991 288 L HA -0.278 4.062 4.340 -0.001 0.000 0.221 288 L C 2.446 179.392 176.870 0.126 0.000 1.079 288 L CA 2.029 56.955 54.840 0.144 0.000 0.778 288 L CB -0.909 41.294 42.059 0.240 0.000 0.893 288 L HN 0.254 nan 8.230 nan 0.000 0.437 289 V N -0.657 119.360 119.914 0.172 0.000 2.407 289 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 289 V C 2.370 178.605 176.094 0.235 0.000 1.055 289 V CA 1.582 63.977 62.300 0.160 0.000 1.049 289 V CB -0.759 31.157 31.823 0.154 0.000 0.662 289 V HN 0.409 nan 8.190 nan 0.000 0.455 290 R N -0.151 120.467 120.500 0.197 0.000 2.357 290 R HA -0.026 4.313 4.340 -0.001 0.000 0.202 290 R C 1.940 178.405 176.300 0.274 0.000 1.047 290 R CA 1.120 57.372 56.100 0.253 0.000 1.034 290 R CB -0.059 30.323 30.300 0.138 0.000 0.875 290 R HN 0.556 nan 8.270 nan 0.000 0.473 291 S N -0.923 114.863 115.700 0.143 0.000 2.979 291 S HA -0.017 4.452 4.470 -0.001 0.000 0.243 291 S C 1.718 176.215 174.600 -0.171 0.000 1.036 291 S CA -0.090 58.097 58.200 -0.022 0.000 0.846 291 S CB 0.079 63.267 63.200 -0.020 0.000 0.806 291 S HN 0.350 nan 8.310 nan 0.000 0.568 292 C N 3.769 123.021 119.300 -0.081 0.000 2.437 292 C HA -0.016 4.444 4.460 -0.001 0.000 0.283 292 C C 2.579 177.485 174.990 -0.139 0.000 1.424 292 C CA -0.142 58.800 59.018 -0.127 0.000 1.782 292 C CB -1.894 25.798 27.740 -0.081 0.000 1.833 292 C HN 0.872 nan 8.230 nan 0.000 0.532 293 W N 2.242 123.495 121.300 -0.077 0.000 2.342 293 W HA -0.147 4.513 4.660 -0.001 0.000 0.297 293 W C 1.995 178.468 176.519 -0.077 0.000 1.213 293 W CA 1.249 58.542 57.345 -0.086 0.000 1.251 293 W CB -1.153 28.247 29.460 -0.099 0.000 1.136 293 W HN 0.335 nan 8.180 nan 0.000 0.526 294 A N 2.586 124.697 122.820 -1.182 0.000 1.841 294 A HA -0.087 4.233 4.320 -0.001 0.000 0.214 294 A C 0.148 177.459 177.584 -0.456 0.000 1.195 294 A CA 1.834 53.179 52.037 -1.154 0.000 0.611 294 A CB -2.018 16.188 19.000 -1.324 0.000 0.835 294 A HN 0.206 nan 8.150 nan 0.000 0.443 295 P HA -0.133 nan 4.420 nan 0.000 0.215 295 P C 1.543 178.736 177.300 -0.179 0.000 1.157 295 P CA 0.886 63.815 63.100 -0.285 0.000 0.868 295 P CB -0.191 31.354 31.700 -0.258 0.000 0.788 296 L N -1.203 119.942 121.223 -0.129 0.000 2.042 296 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 296 L C 2.571 179.417 176.870 -0.041 0.000 1.076 296 L CA 1.324 56.124 54.840 -0.066 0.000 0.749 296 L CB -0.999 41.043 42.059 -0.029 0.000 0.893 296 L HN 0.008 nan 8.230 nan 0.000 0.432 297 L N -0.792 120.437 121.223 0.011 0.000 2.042 297 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 297 L C 2.745 179.618 176.870 0.005 0.000 1.076 297 L CA 1.426 56.296 54.840 0.051 0.000 0.749 297 L CB -0.097 42.077 42.059 0.191 0.000 0.893 297 L HN 0.345 nan 8.230 nan 0.000 0.432 298 M N -1.131 118.472 119.600 0.007 0.000 2.159 298 M HA -0.211 4.269 4.480 -0.001 0.000 0.263 298 M C 2.196 178.547 176.300 0.085 0.000 1.063 298 M CA 1.394 56.748 55.300 0.091 0.000 1.110 298 M CB -1.220 31.361 32.600 -0.031 0.000 1.374 298 M HN 0.241 nan 8.290 nan 0.000 0.411 299 L N 0.473 121.720 121.223 0.040 0.000 2.141 299 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 299 L C 2.391 179.170 176.870 -0.152 0.000 1.094 299 L CA 1.734 56.617 54.840 0.072 0.000 0.763 299 L CB -0.823 41.271 42.059 0.059 0.000 0.908 299 L HN 0.241 nan 8.230 nan 0.000 0.437 300 E N -0.542 119.543 120.200 -0.191 0.000 2.047 300 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 300 E C 2.285 178.697 176.600 -0.314 0.000 0.987 300 E CA 1.064 57.295 56.400 -0.281 0.000 0.799 300 E CB -0.226 29.357 29.700 -0.195 0.000 0.752 300 E HN 0.445 nan 8.360 nan 0.000 0.449 301 L N 0.438 121.512 121.223 -0.249 0.000 2.083 301 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 301 L C 2.557 179.121 176.870 -0.509 0.000 1.083 301 L CA 1.035 55.724 54.840 -0.251 0.000 0.752 301 L CB -0.575 41.457 42.059 -0.045 0.000 0.899 301 L HN 0.046 nan 8.230 nan 0.000 0.433 302 A N -0.261 122.076 122.820 -0.805 0.000 1.902 302 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 302 A C 2.297 179.578 177.584 -0.505 0.000 1.181 302 A CA 1.879 53.362 52.037 -0.923 0.000 0.623 302 A CB -0.553 17.933 19.000 -0.857 0.000 0.818 302 A HN 0.486 nan 8.150 nan 0.000 0.443 303 Q N -0.487 118.903 119.800 -0.683 0.000 2.124 303 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 303 Q C 0.462 176.198 176.000 -0.440 0.000 0.977 303 Q CA 1.773 57.048 55.803 -0.880 0.000 0.850 303 Q CB -0.125 27.893 28.738 -1.200 0.000 0.901 303 Q HN 0.584 nan 8.270 nan 0.000 0.429 304 D N -0.062 120.159 120.400 -0.298 0.000 2.324 304 D HA -0.004 4.636 4.640 -0.001 0.000 0.235 304 D C -0.819 175.476 176.300 -0.008 0.000 1.095 304 D CA 0.219 54.152 54.000 -0.111 0.000 0.871 304 D CB -0.085 40.653 40.800 -0.103 0.000 0.906 304 D HN 0.259 nan 8.370 nan 0.000 0.522 305 H N -0.033 118.969 119.070 -0.113 0.000 2.499 305 H HA -0.203 4.353 4.556 -0.000 0.000 0.321 305 H C 0.172 175.296 175.328 -0.340 0.000 1.026 305 H CA 0.089 55.983 56.048 -0.256 0.000 1.077 305 H CB -1.271 28.203 29.762 -0.480 0.000 1.612 305 H HN 0.336 nan 8.280 nan 0.000 0.374 306 L N 2.951 124.220 121.223 0.076 0.000 2.418 306 L HA 0.086 4.425 4.340 -0.001 0.000 0.274 306 L C 0.305 177.314 176.870 0.232 0.000 1.135 306 L CA -0.224 54.737 54.840 0.202 0.000 0.870 306 L CB 0.198 42.502 42.059 0.410 0.000 1.154 306 L HN 0.336 nan 8.230 nan 0.000 0.462 307 H N 5.903 125.176 119.070 0.339 0.000 2.690 307 H HA 0.295 4.851 4.556 -0.000 0.000 0.280 307 H C -0.657 174.850 175.328 0.299 0.000 1.138 307 H CA -0.371 55.834 56.048 0.261 0.000 1.241 307 H CB 0.384 30.200 29.762 0.091 0.000 1.394 307 H HN 0.495 nan 8.280 nan 0.000 0.489 308 F N 0.475 120.573 119.950 0.247 0.000 2.579 308 F HA 0.732 5.259 4.527 -0.000 0.000 0.324 308 F C -1.014 174.871 175.800 0.142 0.000 1.058 308 F CA -1.312 56.794 58.000 0.177 0.000 0.944 308 F CB 1.883 40.991 39.000 0.181 0.000 1.245 308 F HN 0.304 nan 8.300 nan 0.000 0.477 309 E N 3.679 123.896 120.200 0.030 0.000 2.287 309 E HA 0.375 4.724 4.350 -0.001 0.000 0.274 309 E C -1.637 175.025 176.600 0.103 0.000 0.896 309 E CA -0.905 55.442 56.400 -0.089 0.000 0.788 309 E CB 1.804 31.480 29.700 -0.040 0.000 1.244 309 E HN 0.697 nan 8.360 nan 0.000 0.408 310 M N 5.255 124.923 119.600 0.113 0.000 2.023 310 M HA 0.285 4.764 4.480 -0.001 0.000 0.325 310 M C -0.847 175.484 176.300 0.052 0.000 0.963 310 M CA -0.991 54.380 55.300 0.119 0.000 0.928 310 M CB 1.340 34.030 32.600 0.149 0.000 1.429 310 M HN 0.952 nan 8.290 nan 0.000 0.404 311 M N 2.493 122.115 119.600 0.036 0.000 2.226 311 M HA 0.264 4.744 4.480 -0.001 0.000 0.324 311 M C -0.665 175.643 176.300 0.014 0.000 1.112 311 M CA 0.840 56.151 55.300 0.018 0.000 1.176 311 M CB 0.317 32.927 32.600 0.016 0.000 1.430 311 M HN 0.551 nan 8.290 nan 0.000 0.462 312 E N 2.596 122.799 120.200 0.005 0.000 3.646 312 E HA 0.339 4.689 4.350 -0.001 0.000 0.211 312 E C -0.498 176.102 176.600 -0.000 0.000 1.034 312 E CA -0.312 56.089 56.400 0.000 0.000 1.341 312 E CB -0.450 29.246 29.700 -0.007 0.000 1.202 312 E HN 0.698 nan 8.360 nan 0.000 0.447 354 L N 2.360 123.561 121.223 -0.037 0.000 3.347 354 L HA 0.390 4.729 4.340 -0.001 0.000 0.306 354 L C -1.326 175.500 176.870 -0.073 0.000 1.301 354 L CA -0.112 54.706 54.840 -0.037 0.000 0.985 354 L CB 0.760 42.819 42.059 0.000 0.000 1.400 354 L HN 0.377 nan 8.230 nan 0.000 0.601 355 L N -3.104 118.041 121.223 -0.129 0.000 2.703 355 L HA 0.918 5.258 4.340 -0.001 0.000 0.257 355 L C -3.031 173.752 176.870 -0.146 0.000 0.923 355 L CA -0.870 53.903 54.840 -0.110 0.000 0.936 355 L CB 0.714 42.733 42.059 -0.065 0.000 1.482 355 L HN -0.161 nan 8.230 nan 0.000 0.432 356 P HA 0.921 nan 4.420 nan 0.000 0.321 356 P C -0.357 176.909 177.300 -0.057 0.000 1.259 356 P CA 0.105 63.152 63.100 -0.088 0.000 0.864 356 P CB 2.152 33.802 31.700 -0.083 0.000 1.355 357 A N -0.860 121.934 122.820 -0.043 0.000 2.016 357 A HA 0.547 4.866 4.320 -0.001 0.000 0.202 357 A C 1.645 179.215 177.584 -0.023 0.000 1.632 357 A CA 0.980 52.997 52.037 -0.032 0.000 0.891 357 A CB -1.003 17.979 19.000 -0.031 0.000 1.103 357 A HN 0.462 nan 8.150 nan 0.000 0.547 358 A N -0.606 122.200 122.820 -0.023 0.000 2.252 358 A HA 0.609 4.929 4.320 -0.001 0.000 0.213 358 A C 2.069 179.647 177.584 -0.009 0.000 1.188 358 A CA 1.195 53.222 52.037 -0.017 0.000 0.863 358 A CB -0.450 18.535 19.000 -0.025 0.000 0.893 358 A HN 0.918 nan 8.150 nan 0.000 0.495 359 A N -0.333 122.479 122.820 -0.014 0.000 1.877 359 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 359 A C 2.074 179.661 177.584 0.005 0.000 1.186 359 A CA 1.770 53.803 52.037 -0.007 0.000 0.620 359 A CB -0.974 18.014 19.000 -0.020 0.000 0.822 359 A HN 0.828 nan 8.150 nan 0.000 0.443 360 V N -0.145 119.770 119.914 0.002 0.000 3.305 360 V HA -0.141 3.979 4.120 -0.001 0.000 0.269 360 V C 2.275 178.397 176.094 0.046 0.000 1.157 360 V CA 2.396 64.713 62.300 0.028 0.000 1.157 360 V CB -0.265 31.572 31.823 0.024 0.000 0.772 360 V HN 0.711 nan 8.190 nan 0.000 0.498 361 Q N 0.803 120.620 119.800 0.028 0.000 2.089 361 Q HA 0.099 4.439 4.340 -0.001 0.000 0.195 361 Q C 2.199 178.236 176.000 0.062 0.000 0.963 361 Q CA 2.046 57.868 55.803 0.032 0.000 0.834 361 Q CB -0.650 28.096 28.738 0.013 0.000 0.906 361 Q HN 0.579 nan 8.270 nan 0.000 0.452 362 A N 0.762 123.619 122.820 0.060 0.000 1.958 362 A HA -0.219 4.101 4.320 -0.001 0.000 0.221 362 A C 2.117 179.786 177.584 0.141 0.000 1.178 362 A CA 1.792 53.885 52.037 0.093 0.000 0.642 362 A CB -0.903 18.140 19.000 0.072 0.000 0.816 362 A HN 0.507 nan 8.150 nan 0.000 0.453 363 I N -0.822 119.812 120.570 0.107 0.000 2.163 363 I HA -0.255 3.914 4.170 -0.001 0.000 0.240 363 I C 2.504 178.639 176.117 0.029 0.000 1.081 363 I CA 1.609 62.970 61.300 0.101 0.000 1.353 363 I CB -0.422 37.618 38.000 0.066 0.000 1.054 363 I HN 0.318 nan 8.210 nan 0.000 0.407 364 K N 0.894 121.293 120.400 -0.002 0.000 1.978 364 K HA -0.163 4.156 4.320 -0.001 0.000 0.214 364 K C 2.259 179.069 176.600 0.351 0.000 1.049 364 K CA 2.025 58.356 56.287 0.072 0.000 0.939 364 K CB -0.480 32.131 32.500 0.184 0.000 0.721 364 K HN 0.184 nan 8.250 nan 0.000 0.441 365 S N 1.359 117.230 115.700 0.285 0.000 2.390 365 S HA -0.254 4.216 4.470 -0.001 0.000 0.234 365 S C 1.720 176.481 174.600 0.267 0.000 1.063 365 S CA 1.998 60.352 58.200 0.256 0.000 1.108 365 S CB -0.646 62.655 63.200 0.168 0.000 0.975 365 S HN 0.335 nan 8.310 nan 0.000 0.442 366 F N 1.853 121.883 119.950 0.132 0.000 2.046 366 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 366 F C 1.892 177.701 175.800 0.016 0.000 1.123 366 F CA 1.297 59.357 58.000 0.101 0.000 1.199 366 F CB -0.664 38.413 39.000 0.128 0.000 0.972 366 F HN 0.087 nan 8.300 nan 0.000 0.474 367 F N 0.284 119.936 119.950 -0.497 0.000 2.043 367 F HA -0.251 4.276 4.527 -0.001 0.000 0.297 367 F C 2.328 177.215 175.800 -1.521 0.000 1.118 367 F CA 1.807 59.067 58.000 -1.233 0.000 1.202 367 F CB -1.666 36.559 39.000 -1.291 0.000 0.965 367 F HN -0.006 nan 8.300 nan 0.000 0.482 368 F N -0.020 119.592 119.950 -0.564 0.000 2.095 368 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 368 F C 2.399 178.108 175.800 -0.152 0.000 1.104 368 F CA 1.685 59.578 58.000 -0.179 0.000 1.232 368 F CB -0.934 38.093 39.000 0.046 0.000 0.987 368 F HN -0.164 nan 8.300 nan 0.000 0.475 369 K N 0.275 120.666 120.400 -0.016 0.000 2.074 369 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 369 K C 2.062 178.561 176.600 -0.169 0.000 1.048 369 K CA 1.787 58.041 56.287 -0.056 0.000 0.926 369 K CB -0.952 31.521 32.500 -0.044 0.000 0.713 369 K HN 0.301 nan 8.250 nan 0.000 0.444 370 C N -0.729 118.301 119.300 -0.449 0.000 2.432 370 C HA -0.100 4.360 4.460 -0.001 0.000 0.277 370 C C 2.333 177.253 174.990 -0.118 0.000 1.249 370 C CA 0.451 59.212 59.018 -0.429 0.000 1.725 370 C CB -1.154 26.154 27.740 -0.721 0.000 2.028 370 C HN 0.582 nan 8.230 nan 0.000 0.477 371 W N 1.669 122.903 121.300 -0.110 0.000 2.355 371 W HA -0.099 4.560 4.660 -0.001 0.000 0.309 371 W C 2.847 179.396 176.519 0.050 0.000 1.206 371 W CA 1.700 59.046 57.345 0.001 0.000 1.284 371 W CB -1.819 27.668 29.460 0.045 0.000 1.145 371 W HN 0.476 nan 8.180 nan 0.000 0.502 372 S N -0.040 115.833 115.700 0.289 0.000 2.500 372 S HA -0.109 4.361 4.470 -0.001 0.000 0.239 372 S C 1.674 176.339 174.600 0.109 0.000 0.989 372 S CA 0.948 59.262 58.200 0.190 0.000 0.951 372 S CB -0.725 62.573 63.200 0.164 0.000 0.759 372 S HN 0.272 nan 8.310 nan 0.000 0.523 373 L N 0.520 121.786 121.223 0.072 0.000 2.640 373 L HA 0.307 4.647 4.340 -0.001 0.000 0.230 373 L C -0.125 176.760 176.870 0.025 0.000 1.123 373 L CA -0.180 54.672 54.840 0.020 0.000 0.900 373 L CB -0.637 41.398 42.059 -0.040 0.000 1.146 373 L HN 0.291 nan 8.230 nan 0.000 0.484 374 N N 1.026 119.773 118.700 0.078 0.000 2.696 374 N HA -0.188 4.551 4.740 -0.001 0.000 0.256 374 N C -0.439 175.100 175.510 0.048 0.000 1.031 374 N CA 0.062 53.169 53.050 0.095 0.000 0.730 374 N CB -1.120 37.415 38.487 0.080 0.000 0.894 374 N HN 0.266 nan 8.380 nan 0.000 0.544 375 I N 0.864 121.425 120.570 -0.016 0.000 2.471 375 I HA 0.059 4.229 4.170 -0.001 0.000 0.286 375 I C 0.840 176.962 176.117 0.009 0.000 1.079 375 I CA -0.544 60.650 61.300 -0.177 0.000 1.398 375 I CB 0.290 37.860 38.000 -0.717 0.000 1.403 375 I HN 0.227 nan 8.210 nan 0.000 0.530 376 D N 3.109 123.528 120.400 0.031 0.000 2.354 376 D HA 0.031 4.671 4.640 -0.001 0.000 0.247 376 D C 1.283 177.669 176.300 0.144 0.000 1.138 376 D CA -0.522 53.548 54.000 0.117 0.000 0.958 376 D CB 0.657 41.534 40.800 0.128 0.000 1.144 376 D HN 0.693 nan 8.370 nan 0.000 0.458 377 T N -1.556 113.079 114.554 0.135 0.000 2.803 377 T HA -0.266 4.084 4.350 -0.001 0.000 0.269 377 T C 1.604 176.284 174.700 -0.032 0.000 1.052 377 T CA 1.510 63.661 62.100 0.084 0.000 1.136 377 T CB -0.295 68.584 68.868 0.017 0.000 0.864 377 T HN 0.470 nan 8.240 nan 0.000 0.467 378 K N 1.075 121.426 120.400 -0.081 0.000 2.002 378 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 378 K C 2.541 178.871 176.600 -0.450 0.000 1.048 378 K CA 1.693 57.812 56.287 -0.280 0.000 0.930 378 K CB -0.121 32.270 32.500 -0.181 0.000 0.714 378 K HN 0.510 nan 8.250 nan 0.000 0.438 379 E N -0.577 119.468 120.200 -0.258 0.000 2.058 379 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 379 E C 1.936 178.452 176.600 -0.139 0.000 0.997 379 E CA 1.730 58.056 56.400 -0.124 0.000 0.801 379 E CB -0.234 29.383 29.700 -0.139 0.000 0.746 379 E HN 0.343 nan 8.360 nan 0.000 0.450 380 Y N 0.664 120.871 120.300 -0.154 0.000 2.069 380 Y HA -0.354 4.196 4.550 -0.001 0.000 0.278 380 Y C 2.506 178.266 175.900 -0.235 0.000 1.175 380 Y CA 1.191 59.185 58.100 -0.176 0.000 1.134 380 Y CB -0.356 37.983 38.460 -0.202 0.000 0.965 380 Y HN 0.101 nan 8.280 nan 0.000 0.498 381 A N -0.716 121.993 122.820 -0.186 0.000 1.940 381 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 381 A C 1.790 179.284 177.584 -0.151 0.000 1.176 381 A CA 1.949 53.811 52.037 -0.292 0.000 0.631 381 A CB -1.138 17.626 19.000 -0.395 0.000 0.814 381 A HN 0.599 nan 8.150 nan 0.000 0.446 382 Y N -0.228 120.105 120.300 0.054 0.000 2.337 382 Y HA 0.077 4.626 4.550 -0.001 0.000 0.293 382 Y C 2.133 178.071 175.900 0.064 0.000 1.123 382 Y CA 0.360 58.505 58.100 0.076 0.000 1.201 382 Y CB -0.606 37.871 38.460 0.029 0.000 1.011 382 Y HN 0.141 nan 8.280 nan 0.000 0.545 383 L N 0.184 121.488 121.223 0.135 0.000 2.012 383 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 383 L C 2.222 179.136 176.870 0.073 0.000 1.073 383 L CA 1.731 56.621 54.840 0.084 0.000 0.748 383 L CB -0.595 41.484 42.059 0.033 0.000 0.891 383 L HN 0.220 nan 8.230 nan 0.000 0.431 384 K N -0.083 120.347 120.400 0.049 0.000 2.152 384 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 384 K C 2.088 178.726 176.600 0.064 0.000 1.048 384 K CA 1.291 57.593 56.287 0.025 0.000 0.933 384 K CB -0.442 32.023 32.500 -0.059 0.000 0.721 384 K HN 0.417 nan 8.250 nan 0.000 0.447 385 G N 0.886 109.780 108.800 0.156 0.000 2.408 385 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 385 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 385 G C 1.465 176.472 174.900 0.178 0.000 1.150 385 G CA 1.095 46.314 45.100 0.199 0.000 0.776 385 G HN 0.202 nan 8.290 nan 0.000 0.542 386 T N 1.079 115.731 114.554 0.163 0.000 2.746 386 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 386 T C 2.534 177.270 174.700 0.059 0.000 1.039 386 T CA 1.305 63.481 62.100 0.126 0.000 1.142 386 T CB -0.304 68.620 68.868 0.093 0.000 0.866 386 T HN 0.067 nan 8.240 nan 0.000 0.444 387 V N 1.459 121.376 119.914 0.005 0.000 2.295 387 V HA -0.104 4.015 4.120 -0.001 0.000 0.246 387 V C 2.395 178.440 176.094 -0.082 0.000 1.049 387 V CA 1.340 63.612 62.300 -0.047 0.000 1.024 387 V CB -0.735 31.044 31.823 -0.072 0.000 0.648 387 V HN 0.302 nan 8.190 nan 0.000 0.447 388 L N -0.144 120.975 121.223 -0.173 0.000 1.994 388 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 388 L C 1.094 177.769 176.870 -0.325 0.000 1.071 388 L CA 1.723 56.354 54.840 -0.349 0.000 0.745 388 L CB -0.604 41.063 42.059 -0.655 0.000 0.892 388 L HN 0.293 nan 8.230 nan 0.000 0.431 389 F N 1.378 121.359 119.950 0.053 0.000 2.605 389 F HA 0.240 4.767 4.527 -0.001 0.000 0.352 389 F C 0.579 176.397 175.800 0.030 0.000 1.236 389 F CA -0.418 57.605 58.000 0.038 0.000 1.267 389 F CB -0.601 38.410 39.000 0.019 0.000 1.632 389 F HN 0.100 nan 8.300 nan 0.000 0.639 390 N N 3.738 122.524 118.700 0.143 0.000 2.558 390 N HA 0.236 4.976 4.740 -0.001 0.000 0.242 390 N C -2.088 173.477 175.510 0.092 0.000 0.979 390 N CA -1.967 51.139 53.050 0.092 0.000 0.931 390 N CB 1.769 40.276 38.487 0.035 0.000 1.122 390 N HN 0.063 nan 8.380 nan 0.000 0.508 391 P HA -0.023 nan 4.420 nan 0.000 0.225 391 P C 0.340 177.678 177.300 0.064 0.000 1.148 391 P CA 0.903 64.053 63.100 0.084 0.000 0.779 391 P CB 0.526 32.273 31.700 0.079 0.000 0.780 392 D N -0.747 119.684 120.400 0.051 0.000 2.234 392 D HA 0.008 4.648 4.640 -0.001 0.000 0.205 392 D C 0.847 177.166 176.300 0.031 0.000 0.962 392 D CA 0.227 54.249 54.000 0.037 0.000 0.855 392 D CB -0.374 40.442 40.800 0.026 0.000 0.951 392 D HN 0.197 nan 8.370 nan 0.000 0.500 393 L N 2.440 123.682 121.223 0.032 0.000 2.678 393 L HA -0.045 4.294 4.340 -0.001 0.000 0.285 393 L C -2.052 174.838 176.870 0.034 0.000 1.233 393 L CA -0.691 54.166 54.840 0.028 0.000 0.920 393 L CB -0.533 41.548 42.059 0.037 0.000 1.176 393 L HN -0.207 nan 8.230 nan 0.000 0.495 394 P HA 0.221 nan 4.420 nan 0.000 0.280 394 P C 0.735 178.054 177.300 0.032 0.000 1.244 394 P CA 0.270 63.386 63.100 0.027 0.000 0.784 394 P CB 1.472 33.184 31.700 0.020 0.000 0.913 395 G N 1.671 110.491 108.800 0.032 0.000 2.238 395 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 395 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 395 G C -0.002 174.922 174.900 0.040 0.000 0.996 395 G CA -0.516 44.604 45.100 0.033 0.000 0.632 395 G HN 0.440 nan 8.290 nan 0.000 0.503 396 L N 0.472 121.724 121.223 0.049 0.000 2.483 396 L HA 0.323 4.662 4.340 -0.001 0.000 0.276 396 L C 1.565 178.466 176.870 0.051 0.000 1.213 396 L CA 0.610 55.486 54.840 0.060 0.000 0.843 396 L CB 0.721 42.825 42.059 0.075 0.000 1.107 396 L HN 0.344 nan 8.230 nan 0.000 0.487 397 Q N 0.738 120.570 119.800 0.053 0.000 2.157 397 Q HA 0.103 4.443 4.340 -0.001 0.000 0.235 397 Q C 0.557 176.588 176.000 0.052 0.000 0.803 397 Q CA -0.138 55.690 55.803 0.042 0.000 0.967 397 Q CB 0.683 29.437 28.738 0.025 0.000 1.150 397 Q HN 0.880 nan 8.270 nan 0.000 0.482 398 C N -1.547 117.802 119.300 0.082 0.000 2.395 398 C HA 0.434 4.894 4.460 -0.001 0.000 0.315 398 C C 1.847 176.927 174.990 0.150 0.000 1.399 398 C CA -0.793 58.299 59.018 0.124 0.000 1.788 398 C CB -1.477 26.369 27.740 0.177 0.000 2.564 398 C HN 0.086 nan 8.230 nan 0.000 0.552 399 V N 2.077 122.052 119.914 0.102 0.000 2.233 399 V HA -0.322 3.798 4.120 -0.001 0.000 0.252 399 V C 2.862 179.011 176.094 0.090 0.000 1.063 399 V CA 2.450 64.804 62.300 0.089 0.000 1.032 399 V CB -0.598 31.265 31.823 0.065 0.000 0.645 399 V HN 0.667 nan 8.190 nan 0.000 0.446 400 K N -1.276 119.176 120.400 0.087 0.000 2.097 400 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 400 K C 2.189 178.847 176.600 0.097 0.000 1.049 400 K CA 1.813 58.144 56.287 0.073 0.000 0.933 400 K CB -0.384 32.149 32.500 0.054 0.000 0.717 400 K HN 0.592 nan 8.250 nan 0.000 0.442 401 Y N 1.709 122.009 120.300 0.001 0.000 2.181 401 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 401 Y C 1.665 177.555 175.900 -0.015 0.000 1.146 401 Y CA 1.307 59.399 58.100 -0.013 0.000 1.164 401 Y CB -0.209 38.247 38.460 -0.007 0.000 0.982 401 Y HN -0.050 nan 8.280 nan 0.000 0.515 402 I N -0.155 120.329 120.570 -0.143 0.000 2.439 402 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 402 I C 2.277 178.335 176.117 -0.097 0.000 1.139 402 I CA 0.965 62.144 61.300 -0.202 0.000 1.438 402 I CB -0.491 37.536 38.000 0.045 0.000 1.085 402 I HN 0.215 nan 8.210 nan 0.000 0.427 403 E N 1.347 121.541 120.200 -0.009 0.000 2.055 403 E HA -0.262 4.088 4.350 -0.001 0.000 0.209 403 E C 2.241 178.870 176.600 0.048 0.000 1.036 403 E CA 2.012 58.441 56.400 0.048 0.000 0.849 403 E CB -0.709 29.024 29.700 0.054 0.000 0.767 403 E HN 0.573 nan 8.360 nan 0.000 0.461 404 G N 0.923 109.700 108.800 -0.037 0.000 2.432 404 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 404 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 404 G C 1.781 176.635 174.900 -0.076 0.000 1.135 404 G CA 0.559 45.627 45.100 -0.054 0.000 0.767 404 G HN 0.120 nan 8.290 nan 0.000 0.550 405 L N -0.328 120.725 121.223 -0.283 0.000 2.027 405 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 405 L C 3.019 179.740 176.870 -0.249 0.000 1.074 405 L CA 1.619 56.167 54.840 -0.486 0.000 0.745 405 L CB -0.402 41.011 42.059 -1.076 0.000 0.898 405 L HN 0.308 nan 8.230 nan 0.000 0.433 406 Q N -0.370 119.390 119.800 -0.068 0.000 2.061 406 Q HA -0.282 4.058 4.340 -0.001 0.000 0.204 406 Q C 2.198 178.263 176.000 0.108 0.000 0.984 406 Q CA 2.017 57.878 55.803 0.097 0.000 0.846 406 Q CB -0.343 28.473 28.738 0.130 0.000 0.902 406 Q HN 0.587 nan 8.270 nan 0.000 0.421 407 W N 1.609 122.878 121.300 -0.051 0.000 2.298 407 W HA -0.266 4.394 4.660 -0.000 0.000 0.328 407 W C 1.983 178.471 176.519 -0.053 0.000 1.259 407 W CA 1.929 59.248 57.345 -0.043 0.000 1.251 407 W CB -0.529 28.901 29.460 -0.051 0.000 1.161 407 W HN 0.217 nan 8.180 nan 0.000 0.466 408 R N -0.555 120.129 120.500 0.306 0.000 2.105 408 R HA -0.159 4.181 4.340 -0.001 0.000 0.239 408 R C 2.172 178.501 176.300 0.048 0.000 1.135 408 R CA 2.340 58.537 56.100 0.161 0.000 0.967 408 R CB -0.771 29.571 30.300 0.070 0.000 0.861 408 R HN 0.183 nan 8.270 nan 0.000 0.442 409 T N 0.881 115.465 114.554 0.050 0.000 2.684 409 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 409 T C 1.788 176.475 174.700 -0.021 0.000 1.036 409 T CA 1.088 63.236 62.100 0.078 0.000 1.148 409 T CB -0.111 68.869 68.868 0.187 0.000 0.863 409 T HN 0.217 nan 8.240 nan 0.000 0.436 410 Q N 0.448 120.216 119.800 -0.054 0.000 2.167 410 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 410 Q C 2.414 178.306 176.000 -0.179 0.000 0.970 410 Q CA 1.200 56.933 55.803 -0.117 0.000 0.855 410 Q CB -0.310 28.321 28.738 -0.179 0.000 0.911 410 Q HN 0.480 nan 8.270 nan 0.000 0.438 411 Q N 0.791 120.489 119.800 -0.169 0.000 1.993 411 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 411 Q C 1.930 177.841 176.000 -0.149 0.000 0.984 411 Q CA 1.194 56.915 55.803 -0.137 0.000 0.837 411 Q CB -0.386 28.357 28.738 0.008 0.000 0.902 411 Q HN 0.423 nan 8.270 nan 0.000 0.423 412 I N -0.107 120.364 120.570 -0.165 0.000 2.567 412 I HA -0.199 3.970 4.170 -0.001 0.000 0.257 412 I C 1.547 177.389 176.117 -0.458 0.000 1.184 412 I CA 0.505 61.658 61.300 -0.244 0.000 1.451 412 I CB 0.087 37.957 38.000 -0.217 0.000 1.089 412 I HN 0.299 nan 8.210 nan 0.000 0.441 413 L N 0.274 121.206 121.223 -0.484 0.000 2.034 413 L HA -0.087 4.252 4.340 -0.001 0.000 0.203 413 L C 2.378 179.190 176.870 -0.096 0.000 1.074 413 L CA 2.251 56.854 54.840 -0.394 0.000 0.748 413 L CB -1.298 40.628 42.059 -0.222 0.000 0.905 413 L HN 0.136 nan 8.230 nan 0.000 0.439 414 T N -0.266 114.217 114.554 -0.117 0.000 2.721 414 T HA -0.258 4.092 4.350 -0.001 0.000 0.268 414 T C 1.697 176.301 174.700 -0.160 0.000 1.038 414 T CA 1.773 63.734 62.100 -0.231 0.000 1.145 414 T CB -0.229 68.316 68.868 -0.538 0.000 0.858 414 T HN 0.402 nan 8.240 nan 0.000 0.459 415 E N 0.849 120.975 120.200 -0.123 0.000 2.028 415 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 415 E C 2.056 178.656 176.600 0.000 0.000 0.988 415 E CA 1.332 57.692 56.400 -0.067 0.000 0.799 415 E CB -0.521 29.144 29.700 -0.058 0.000 0.755 415 E HN 0.624 nan 8.360 nan 0.000 0.447 416 H N 0.635 119.666 119.070 -0.066 0.000 2.352 416 H HA -0.111 4.445 4.556 -0.001 0.000 0.299 416 H C 2.153 177.506 175.328 0.042 0.000 1.097 416 H CA 1.928 57.984 56.048 0.013 0.000 1.311 416 H CB -0.249 29.554 29.762 0.068 0.000 1.377 416 H HN 0.259 nan 8.280 nan 0.000 0.504 417 I N 0.594 121.282 120.570 0.196 0.000 2.127 417 I HA -0.289 3.881 4.170 -0.001 0.000 0.241 417 I C 3.057 179.198 176.117 0.041 0.000 1.075 417 I CA 1.448 62.846 61.300 0.164 0.000 1.334 417 I CB -0.464 37.699 38.000 0.272 0.000 1.040 417 I HN 0.204 nan 8.210 nan 0.000 0.405 418 R N 0.664 121.183 120.500 0.032 0.000 2.105 418 R HA -0.208 4.131 4.340 -0.001 0.000 0.239 418 R C 2.360 178.637 176.300 -0.039 0.000 1.135 418 R CA 1.475 57.576 56.100 0.000 0.000 0.967 418 R CB -0.082 30.203 30.300 -0.024 0.000 0.861 418 R HN 0.266 nan 8.270 nan 0.000 0.442 419 M N -0.150 119.402 119.600 -0.080 0.000 2.080 419 M HA -0.195 4.285 4.480 -0.001 0.000 0.260 419 M C 2.175 178.399 176.300 -0.127 0.000 1.068 419 M CA 1.610 56.845 55.300 -0.108 0.000 1.109 419 M CB -0.530 31.984 32.600 -0.143 0.000 1.342 419 M HN 0.198 nan 8.290 nan 0.000 0.405 420 M N -0.318 119.164 119.600 -0.196 0.000 2.095 420 M HA -0.045 4.435 4.480 -0.001 0.000 0.257 420 M C 1.328 177.591 176.300 -0.061 0.000 1.089 420 M CA 1.327 56.531 55.300 -0.160 0.000 1.138 420 M CB -1.036 31.433 32.600 -0.218 0.000 1.303 420 M HN 0.351 nan 8.290 nan 0.000 0.422 421 Q N -0.731 119.049 119.800 -0.033 0.000 3.017 421 Q HA 0.580 4.920 4.340 -0.001 0.000 0.299 421 Q C -0.464 175.539 176.000 0.005 0.000 1.046 421 Q CA -0.938 54.861 55.803 -0.006 0.000 0.821 421 Q CB 2.221 30.964 28.738 0.009 0.000 1.481 421 Q HN 0.144 nan 8.270 nan 0.000 0.494 422 R N -0.634 119.874 120.500 0.013 0.000 2.674 422 R HA 0.292 4.632 4.340 -0.001 0.000 0.266 422 R C -0.405 175.916 176.300 0.036 0.000 1.016 422 R CA 0.712 56.824 56.100 0.021 0.000 1.062 422 R CB 1.024 31.332 30.300 0.014 0.000 1.142 422 R HN 1.052 nan 8.270 nan 0.000 0.517 423 E N 0.362 120.593 120.200 0.051 0.000 3.663 423 E HA -0.341 4.009 4.350 -0.001 0.000 0.164 423 E C -0.565 176.117 176.600 0.136 0.000 0.965 423 E CA 1.063 57.499 56.400 0.061 0.000 2.690 423 E CB -1.181 28.533 29.700 0.023 0.000 1.537 423 E HN 0.673 nan 8.360 nan 0.000 0.597 424 Y N -0.609 119.684 120.300 -0.011 0.000 4.894 424 Y HA -0.341 4.209 4.550 -0.000 0.000 0.270 424 Y C 0.970 176.859 175.900 -0.019 0.000 0.930 424 Y CA 2.305 60.397 58.100 -0.015 0.000 1.814 424 Y CB -1.232 37.216 38.460 -0.021 0.000 1.235 424 Y HN 0.385 nan 8.280 nan 0.000 0.480 425 Q N -0.223 119.511 119.800 -0.110 0.000 2.297 425 Q HA 0.153 4.493 4.340 -0.001 0.000 0.203 425 Q C 2.049 177.930 176.000 -0.198 0.000 0.931 425 Q CA 1.291 56.998 55.803 -0.160 0.000 0.885 425 Q CB 0.194 28.908 28.738 -0.040 0.000 0.991 425 Q HN 0.581 nan 8.270 nan 0.000 0.498 426 I N 0.085 120.572 120.570 -0.139 0.000 2.494 426 I HA -0.076 4.094 4.170 -0.001 0.000 0.250 426 I C 2.195 178.234 176.117 -0.130 0.000 1.112 426 I CA 0.644 61.879 61.300 -0.108 0.000 1.438 426 I CB -0.507 37.457 38.000 -0.059 0.000 1.111 426 I HN 0.086 nan 8.210 nan 0.000 0.431 427 R N 0.870 121.286 120.500 -0.139 0.000 2.115 427 R HA -0.050 4.290 4.340 -0.001 0.000 0.226 427 R C 2.424 178.618 176.300 -0.177 0.000 1.100 427 R CA 1.112 57.144 56.100 -0.113 0.000 0.980 427 R CB -0.643 29.628 30.300 -0.048 0.000 0.875 427 R HN 0.274 nan 8.270 nan 0.000 0.445 428 S N 0.201 115.683 115.700 -0.363 0.000 2.353 428 S HA -0.141 4.329 4.470 -0.001 0.000 0.222 428 S C 1.977 176.443 174.600 -0.224 0.000 1.035 428 S CA 1.539 59.491 58.200 -0.413 0.000 1.025 428 S CB -0.215 62.462 63.200 -0.871 0.000 0.902 428 S HN 0.415 nan 8.310 nan 0.000 0.440 429 A N 1.121 123.818 122.820 -0.204 0.000 1.940 429 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 429 A C 2.001 179.532 177.584 -0.089 0.000 1.176 429 A CA 1.766 53.726 52.037 -0.128 0.000 0.631 429 A CB -0.771 18.160 19.000 -0.116 0.000 0.814 429 A HN 0.751 nan 8.150 nan 0.000 0.446 430 E N -0.299 119.848 120.200 -0.087 0.000 2.110 430 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 430 E C 1.940 178.512 176.600 -0.046 0.000 0.988 430 E CA 1.111 57.477 56.400 -0.056 0.000 0.804 430 E CB -0.251 29.417 29.700 -0.053 0.000 0.745 430 E HN 0.656 nan 8.360 nan 0.000 0.458 431 L N 1.007 122.196 121.223 -0.057 0.000 2.068 431 L HA -0.110 4.230 4.340 -0.001 0.000 0.204 431 L C 1.949 178.817 176.870 -0.003 0.000 1.076 431 L CA 0.635 55.450 54.840 -0.040 0.000 0.753 431 L CB -0.443 41.592 42.059 -0.040 0.000 0.910 431 L HN 0.077 nan 8.230 nan 0.000 0.439 432 N N -0.327 118.367 118.700 -0.011 0.000 2.348 432 N HA -0.175 4.565 4.740 -0.001 0.000 0.185 432 N C 1.990 177.543 175.510 0.071 0.000 1.019 432 N CA 1.304 54.368 53.050 0.023 0.000 0.880 432 N CB -0.283 38.199 38.487 -0.009 0.000 0.965 432 N HN 0.185 nan 8.380 nan 0.000 0.437 433 S N 0.476 116.202 115.700 0.043 0.000 2.356 433 S HA -0.048 4.422 4.470 -0.001 0.000 0.223 433 S C 1.957 176.668 174.600 0.185 0.000 1.032 433 S CA 1.302 59.550 58.200 0.080 0.000 1.005 433 S CB -0.197 63.019 63.200 0.026 0.000 0.867 433 S HN 0.398 nan 8.310 nan 0.000 0.449 434 A N 1.276 124.178 122.820 0.137 0.000 1.898 434 A HA 0.127 4.447 4.320 -0.001 0.000 0.216 434 A C 2.227 180.006 177.584 0.325 0.000 1.181 434 A CA 1.241 53.403 52.037 0.209 0.000 0.620 434 A CB -0.784 18.252 19.000 0.060 0.000 0.819 434 A HN 0.566 nan 8.150 nan 0.000 0.442 435 L N -1.820 119.523 121.223 0.199 0.000 1.989 435 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 435 L C 2.496 179.405 176.870 0.065 0.000 1.071 435 L CA 2.004 56.911 54.840 0.113 0.000 0.749 435 L CB -0.656 41.445 42.059 0.070 0.000 0.890 435 L HN 0.543 nan 8.230 nan 0.000 0.431 436 F N 0.269 120.213 119.950 -0.010 0.000 2.161 436 F HA -0.269 4.258 4.527 -0.001 0.000 0.300 436 F C 2.121 177.921 175.800 -0.001 0.000 1.089 436 F CA 1.405 59.386 58.000 -0.032 0.000 1.282 436 F CB -0.087 38.945 39.000 0.052 0.000 1.010 436 F HN -0.049 nan 8.300 nan 0.000 0.485 437 L N -0.193 121.142 121.223 0.187 0.000 2.465 437 L HA -0.006 4.333 4.340 -0.001 0.000 0.224 437 L C 1.705 178.579 176.870 0.007 0.000 1.145 437 L CA 1.046 55.999 54.840 0.188 0.000 0.834 437 L CB -0.774 41.514 42.059 0.382 0.000 0.944 437 L HN 0.345 nan 8.230 nan 0.000 0.451 438 L N -0.463 120.641 121.223 -0.199 0.000 2.249 438 L HA 0.004 4.344 4.340 -0.001 0.000 0.207 438 L C 2.530 179.106 176.870 -0.490 0.000 1.090 438 L CA 1.021 55.553 54.840 -0.514 0.000 0.802 438 L CB -0.466 41.239 42.059 -0.590 0.000 0.947 438 L HN 0.342 nan 8.230 nan 0.000 0.453 439 R N -1.342 118.784 120.500 -0.624 0.000 2.341 439 R HA -0.122 4.218 4.340 -0.001 0.000 0.213 439 R C 0.726 176.567 176.300 -0.764 0.000 1.082 439 R CA 1.383 57.039 56.100 -0.740 0.000 1.017 439 R CB -0.864 28.887 30.300 -0.915 0.000 0.860 439 R HN 0.332 nan 8.270 nan 0.000 0.473 440 F N 0.334 120.133 119.950 -0.252 0.000 2.750 440 F HA 0.307 4.833 4.527 -0.001 0.000 0.297 440 F C 1.342 177.050 175.800 -0.153 0.000 1.138 440 F CA -0.678 57.203 58.000 -0.198 0.000 1.346 440 F CB 0.414 39.287 39.000 -0.212 0.000 0.965 440 F HN -0.092 nan 8.300 nan 0.000 0.514 441 I N 0.024 120.545 120.570 -0.082 0.000 2.385 441 I HA -0.076 4.093 4.170 -0.001 0.000 0.244 441 I C 1.706 177.784 176.117 -0.065 0.000 1.089 441 I CA 1.313 62.563 61.300 -0.083 0.000 1.410 441 I CB -0.517 37.383 38.000 -0.168 0.000 1.117 441 I HN 0.458 nan 8.210 nan 0.000 0.429 442 N N -1.609 117.029 118.700 -0.103 0.000 2.503 442 N HA -0.233 4.507 4.740 -0.001 0.000 0.158 442 N C 0.553 176.007 175.510 -0.093 0.000 1.661 442 N CA 0.730 53.738 53.050 -0.071 0.000 3.239 442 N CB -0.505 37.968 38.487 -0.022 0.000 1.482 442 N HN 0.031 nan 8.380 nan 0.000 1.108 443 S N -0.836 114.792 115.700 -0.120 0.000 2.765 443 S HA -0.145 4.325 4.470 -0.001 0.000 0.266 443 S C -0.159 174.468 174.600 0.045 0.000 1.302 443 S CA 1.504 59.615 58.200 -0.149 0.000 1.274 443 S CB -0.974 62.110 63.200 -0.193 0.000 1.559 443 S HN 0.642 nan 8.310 nan 0.000 0.658 444 D N -0.427 120.007 120.400 0.057 0.000 2.461 444 D HA 0.244 4.884 4.640 -0.001 0.000 0.266 444 D C 1.742 178.106 176.300 0.108 0.000 1.085 444 D CA 0.879 54.940 54.000 0.101 0.000 0.887 444 D CB 0.035 40.881 40.800 0.076 0.000 1.309 444 D HN 0.357 nan 8.370 nan 0.000 0.498 445 V N 0.978 120.931 119.914 0.065 0.000 2.407 445 V HA -0.118 4.001 4.120 -0.001 0.000 0.245 445 V C 2.633 178.766 176.094 0.065 0.000 1.041 445 V CA 0.851 63.175 62.300 0.039 0.000 1.040 445 V CB -0.527 31.299 31.823 0.005 0.000 0.671 445 V HN -0.012 nan 8.190 nan 0.000 0.455 446 V N 1.525 121.515 119.914 0.126 0.000 2.233 446 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 446 V C 3.005 179.368 176.094 0.449 0.000 1.050 446 V CA 2.907 65.383 62.300 0.294 0.000 1.010 446 V CB -1.349 30.650 31.823 0.293 0.000 0.637 446 V HN 0.816 nan 8.190 nan 0.000 0.444 447 T N -1.549 113.284 114.554 0.464 0.000 2.803 447 T HA -0.279 4.070 4.350 -0.001 0.000 0.269 447 T C 1.710 176.612 174.700 0.337 0.000 1.052 447 T CA 2.064 64.455 62.100 0.484 0.000 1.136 447 T CB -0.286 68.780 68.868 0.329 0.000 0.864 447 T HN 0.459 nan 8.240 nan 0.000 0.467 448 E N 0.459 120.782 120.200 0.205 0.000 2.076 448 E HA 0.118 4.468 4.350 -0.001 0.000 0.190 448 E C 1.919 178.537 176.600 0.030 0.000 0.979 448 E CA 0.484 56.961 56.400 0.130 0.000 0.807 448 E CB -0.494 29.283 29.700 0.128 0.000 0.761 448 E HN 0.454 nan 8.360 nan 0.000 0.454 449 L N -0.758 120.416 121.223 -0.082 0.000 2.056 449 L HA 0.024 4.364 4.340 -0.001 0.000 0.207 449 L C 1.578 178.178 176.870 -0.451 0.000 1.078 449 L CA 1.801 56.428 54.840 -0.355 0.000 0.749 449 L CB -0.317 41.359 42.059 -0.640 0.000 0.901 449 L HN 0.202 nan 8.230 nan 0.000 0.433 450 F N -3.054 116.847 119.950 -0.082 0.000 2.553 450 F HA 0.120 4.647 4.527 -0.001 0.000 0.282 450 F C 1.580 177.123 175.800 -0.427 0.000 1.089 450 F CA 0.204 58.010 58.000 -0.323 0.000 1.411 450 F CB 0.058 38.758 39.000 -0.500 0.000 1.125 450 F HN -0.075 nan 8.300 nan 0.000 0.610 451 F N -0.874 119.184 119.950 0.179 0.000 2.559 451 F HA 0.155 4.682 4.527 -0.000 0.000 0.286 451 F C 2.142 177.971 175.800 0.049 0.000 1.108 451 F CA -0.026 58.032 58.000 0.096 0.000 1.436 451 F CB -0.248 38.793 39.000 0.067 0.000 1.130 451 F HN -0.373 nan 8.300 nan 0.000 0.584 452 R N 0.805 121.427 120.500 0.204 0.000 2.117 452 R HA -0.125 4.215 4.340 -0.001 0.000 0.243 452 R C -0.658 175.689 176.300 0.078 0.000 1.143 452 R CA 1.365 57.538 56.100 0.122 0.000 0.968 452 R CB -2.197 28.163 30.300 0.100 0.000 0.863 452 R HN 0.239 nan 8.270 nan 0.000 0.444 453 P HA -0.124 nan 4.420 nan 0.000 0.216 453 P C 1.436 178.757 177.300 0.035 0.000 1.153 453 P CA 1.354 64.472 63.100 0.031 0.000 0.858 453 P CB -0.032 31.673 31.700 0.009 0.000 0.789 454 I N -1.677 118.922 120.570 0.050 0.000 2.368 454 I HA -0.071 4.099 4.170 -0.001 0.000 0.238 454 I C 2.428 178.584 176.117 0.065 0.000 1.076 454 I CA 0.578 61.910 61.300 0.054 0.000 1.397 454 I CB -0.618 37.422 38.000 0.066 0.000 1.141 454 I HN -0.202 nan 8.210 nan 0.000 0.430 455 I N 0.818 121.450 120.570 0.103 0.000 2.423 455 I HA -0.249 3.921 4.170 -0.001 0.000 0.254 455 I C 1.745 177.886 176.117 0.040 0.000 1.151 455 I CA 1.479 62.822 61.300 0.071 0.000 1.421 455 I CB -0.501 37.547 38.000 0.080 0.000 1.079 455 I HN 0.561 nan 8.210 nan 0.000 0.431 456 G N 0.716 109.543 108.800 0.046 0.000 3.181 456 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.322 456 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.322 456 G C 0.528 175.439 174.900 0.018 0.000 1.246 456 G CA 0.385 45.502 45.100 0.028 0.000 0.989 456 G HN 1.023 nan 8.290 nan 0.000 0.607 457 A N -0.527 122.297 122.820 0.006 0.000 3.214 457 A HA 0.733 5.052 4.320 -0.001 0.000 0.304 457 A C -0.275 177.303 177.584 -0.010 0.000 0.969 457 A CA 0.538 52.573 52.037 -0.003 0.000 0.986 457 A CB 0.730 19.726 19.000 -0.007 0.000 1.073 457 A HN 1.470 nan 8.150 nan 0.000 0.487 458 V N 0.083 119.990 119.914 -0.013 0.000 2.876 458 V HA 0.390 4.510 4.120 -0.001 0.000 0.312 458 V C 0.317 176.388 176.094 -0.039 0.000 1.085 458 V CA -0.647 61.636 62.300 -0.028 0.000 0.945 458 V CB 2.289 34.091 31.823 -0.036 0.000 1.017 458 V HN 0.499 nan 8.190 nan 0.000 0.428 459 S N 3.380 119.053 115.700 -0.045 0.000 2.488 459 S HA 0.125 4.594 4.470 -0.001 0.000 0.278 459 S C 0.994 175.535 174.600 -0.099 0.000 1.259 459 S CA -0.273 57.897 58.200 -0.049 0.000 1.061 459 S CB 0.759 63.938 63.200 -0.035 0.000 0.910 459 S HN 0.772 nan 8.310 nan 0.000 0.491 460 M N 3.253 122.780 119.600 -0.123 0.000 2.202 460 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 460 M C 0.910 177.038 176.300 -0.287 0.000 1.063 460 M CA 1.757 56.891 55.300 -0.277 0.000 1.097 460 M CB -0.240 32.168 32.600 -0.320 0.000 1.382 460 M HN 0.531 nan 8.290 nan 0.000 0.413 461 D N -0.033 120.284 120.400 -0.138 0.000 2.224 461 D HA -0.117 4.523 4.640 -0.001 0.000 0.205 461 D C 1.394 177.636 176.300 -0.096 0.000 0.965 461 D CA 1.132 55.076 54.000 -0.093 0.000 0.852 461 D CB -0.422 40.373 40.800 -0.008 0.000 0.947 461 D HN 0.436 nan 8.370 nan 0.000 0.494 462 D N 0.297 120.642 120.400 -0.092 0.000 2.149 462 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 462 D C 1.959 178.196 176.300 -0.105 0.000 0.972 462 D CA 0.437 54.391 54.000 -0.077 0.000 0.835 462 D CB -0.269 40.494 40.800 -0.061 0.000 0.966 462 D HN 0.095 nan 8.370 nan 0.000 0.476 463 M N 0.248 119.755 119.600 -0.155 0.000 2.065 463 M HA -0.171 4.308 4.480 -0.001 0.000 0.259 463 M C 1.721 177.910 176.300 -0.185 0.000 1.069 463 M CA 1.253 56.444 55.300 -0.183 0.000 1.110 463 M CB -0.157 32.282 32.600 -0.270 0.000 1.328 463 M HN -0.129 nan 8.290 nan 0.000 0.405 464 M N -0.345 119.117 119.600 -0.229 0.000 2.089 464 M HA -0.219 4.261 4.480 -0.001 0.000 0.257 464 M C 2.196 178.441 176.300 -0.091 0.000 1.071 464 M CA 1.730 56.921 55.300 -0.182 0.000 1.096 464 M CB -2.232 30.272 32.600 -0.160 0.000 1.330 464 M HN 0.434 nan 8.290 nan 0.000 0.403 465 L N 0.870 122.052 121.223 -0.068 0.000 1.989 465 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 465 L C 2.393 179.241 176.870 -0.036 0.000 1.071 465 L CA 1.979 56.798 54.840 -0.036 0.000 0.749 465 L CB -0.917 41.124 42.059 -0.030 0.000 0.890 465 L HN 0.283 nan 8.230 nan 0.000 0.431 466 E N -0.647 119.522 120.200 -0.051 0.000 2.160 466 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 466 E C 2.152 178.725 176.600 -0.044 0.000 0.991 466 E CA 1.760 58.133 56.400 -0.044 0.000 0.810 466 E CB -0.246 29.424 29.700 -0.050 0.000 0.742 466 E HN 0.609 nan 8.360 nan 0.000 0.466 467 M N -0.155 119.408 119.600 -0.063 0.000 2.319 467 M HA -0.055 4.425 4.480 -0.001 0.000 0.265 467 M C 2.110 178.387 176.300 -0.038 0.000 1.068 467 M CA 0.795 56.057 55.300 -0.063 0.000 1.118 467 M CB -0.119 32.421 32.600 -0.100 0.000 1.395 467 M HN 0.019 nan 8.290 nan 0.000 0.435 468 L N -0.701 120.513 121.223 -0.015 0.000 2.622 468 L HA -0.108 4.232 4.340 -0.001 0.000 0.233 468 L C 1.437 178.321 176.870 0.024 0.000 1.156 468 L CA 0.202 55.059 54.840 0.028 0.000 0.866 468 L CB -0.392 41.701 42.059 0.057 0.000 0.980 468 L HN 0.493 nan 8.230 nan 0.000 0.448 469 C N -2.132 117.170 119.300 0.004 0.000 2.854 469 C HA 0.432 4.892 4.460 -0.001 0.000 0.524 469 C C 1.600 176.592 174.990 0.004 0.000 1.332 469 C CA -0.421 58.601 59.018 0.007 0.000 2.553 469 C CB -0.489 27.251 27.740 0.000 0.000 3.360 469 C HN 0.385 nan 8.230 nan 0.000 0.541 470 A N 2.093 124.908 122.820 -0.008 0.000 2.325 470 A HA 0.448 4.768 4.320 -0.001 0.000 0.260 470 A C 0.999 178.580 177.584 -0.005 0.000 1.133 470 A CA 0.980 53.012 52.037 -0.008 0.000 0.801 470 A CB -0.135 18.854 19.000 -0.018 0.000 1.092 470 A HN 0.806 nan 8.150 nan 0.000 0.504 471 K N -1.884 118.516 120.400 -0.000 0.000 1.770 471 K HA -0.260 4.059 4.320 -0.001 0.000 0.116 471 K C 0.471 177.088 176.600 0.029 0.000 1.151 471 K CA 1.964 58.256 56.287 0.009 0.000 0.383 471 K CB -2.606 29.892 32.500 -0.005 0.000 0.607 471 K HN 2.370 nan 8.250 nan 0.000 0.907 472 L N 0.000 121.246 121.223 0.038 0.000 2.949 472 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 472 L CA 0.000 54.903 54.840 0.105 0.000 0.813 472 L CB 0.000 42.122 42.059 0.104 0.000 0.961 472 L HN 0.000 nan 8.230 nan 0.000 0.502