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 2fzl_1_A DATA FIRST_RESID 258 DATA SEQUENCE HLAKYTIKRI FVPLAEDERV EYEKREKVYK QFLRARGITL RRAEDFNKIV DATA SEQUENCE MASGYDERAY EALRAWEEAR RIAFNSKNKI RKLREILERH RKDKIIIFTR DATA SEQUENCE HNELVYRISK VFLIPAITHR TSREEREEIL EGFRTGRFRA IVSSQVLDEG DATA SEQUENCE IDVPDANVGV IMSGSGSARE YIQRLGRILR PSKGKKEAVL YELISRG 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 258 H HA 0.000 nan 4.556 nan 0.000 0.296 258 H C 0.000 175.327 175.328 -0.001 0.000 0.993 258 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 258 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 259 L N 2.401 123.689 121.223 0.108 0.000 2.503 259 L HA 0.238 4.578 4.340 -0.000 0.000 0.287 259 L C 0.742 177.664 176.870 0.087 0.000 1.252 259 L CA 1.357 56.244 54.840 0.079 0.000 0.835 259 L CB 0.532 42.617 42.059 0.044 0.000 1.099 259 L HN 0.892 nan 8.230 nan 0.000 0.516 260 A N 2.163 125.029 122.820 0.077 0.000 2.664 260 A HA 0.310 4.630 4.320 -0.000 0.000 0.222 260 A C 0.404 178.023 177.584 0.057 0.000 1.320 260 A CA -0.169 51.902 52.037 0.057 0.000 1.029 260 A CB 0.192 19.217 19.000 0.041 0.000 1.318 260 A HN 0.428 nan 8.150 nan 0.000 0.589 261 K N 0.156 120.605 120.400 0.081 0.000 3.204 261 K HA 0.176 4.496 4.320 -0.000 0.000 0.196 261 K C -1.908 174.758 176.600 0.110 0.000 1.229 261 K CA -0.337 55.993 56.287 0.071 0.000 0.820 261 K CB 0.096 32.621 32.500 0.042 0.000 1.130 261 K HN 0.251 nan 8.250 nan 0.000 0.569 262 Y N 1.351 121.645 120.300 -0.009 0.000 2.346 262 Y HA 0.459 5.009 4.550 -0.000 0.000 0.330 262 Y C -0.122 175.757 175.900 -0.036 0.000 1.178 262 Y CA 0.208 58.295 58.100 -0.021 0.000 1.331 262 Y CB 1.118 39.568 38.460 -0.018 0.000 1.253 262 Y HN 0.288 nan 8.280 nan 0.000 0.529 263 T N 7.279 121.387 114.554 -0.743 0.000 3.105 263 T HA 0.561 4.911 4.350 -0.000 0.000 0.321 263 T C -1.263 172.999 174.700 -0.730 0.000 1.135 263 T CA -0.662 61.070 62.100 -0.614 0.000 1.053 263 T CB 0.122 68.817 68.868 -0.289 0.000 1.133 263 T HN 0.568 nan 8.240 nan 0.000 0.463 264 I N 3.915 124.125 120.570 -0.601 0.000 2.498 264 I HA 0.555 4.725 4.170 -0.000 0.000 0.301 264 I C 0.007 175.921 176.117 -0.339 0.000 0.984 264 I CA -0.943 60.088 61.300 -0.449 0.000 1.204 264 I CB 1.825 39.641 38.000 -0.307 0.000 1.362 264 I HN 0.486 nan 8.210 nan 0.000 0.471 265 K N 5.825 126.011 120.400 -0.357 0.000 2.541 265 K HA 0.501 4.821 4.320 -0.000 0.000 0.250 265 K C -1.060 175.422 176.600 -0.196 0.000 0.950 265 K CA -0.810 55.311 56.287 -0.277 0.000 0.805 265 K CB 2.408 34.694 32.500 -0.357 0.000 1.166 265 K HN 0.474 nan 8.250 nan 0.000 0.430 266 R N 3.067 123.447 120.500 -0.200 0.000 2.215 266 R HA 0.395 4.735 4.340 -0.000 0.000 0.336 266 R C -0.320 175.692 176.300 -0.481 0.000 0.996 266 R CA -0.390 55.513 56.100 -0.329 0.000 0.847 266 R CB 0.607 30.686 30.300 -0.368 0.000 1.127 266 R HN 0.470 nan 8.270 nan 0.000 0.465 267 I N 3.910 124.248 120.570 -0.386 0.000 2.331 267 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 267 I C -0.425 175.431 176.117 -0.435 0.000 0.998 267 I CA -0.453 60.673 61.300 -0.289 0.000 1.267 267 I CB 0.943 38.907 38.000 -0.061 0.000 1.386 267 I HN 0.400 nan 8.210 nan 0.000 0.476 268 F N 6.397 126.348 119.950 0.002 0.000 2.308 268 F HA 0.318 4.845 4.527 -0.000 0.000 0.370 268 F C 0.299 176.080 175.800 -0.031 0.000 1.100 268 F CA -0.982 57.005 58.000 -0.023 0.000 1.108 268 F CB 1.215 40.199 39.000 -0.027 0.000 1.293 268 F HN 0.193 nan 8.300 nan 0.000 0.478 269 V N 3.661 123.627 119.914 0.087 0.000 2.407 269 V HA 0.609 4.729 4.120 -0.000 0.000 0.278 269 V C -2.332 173.770 176.094 0.013 0.000 1.037 269 V CA -2.231 60.091 62.300 0.038 0.000 0.900 269 V CB 0.938 32.761 31.823 0.000 0.000 0.983 269 V HN 0.368 nan 8.190 nan 0.000 0.459 270 P HA 0.315 nan 4.420 nan 0.000 0.277 270 P C -0.353 176.912 177.300 -0.058 0.000 1.276 270 P CA -0.489 62.590 63.100 -0.035 0.000 0.788 270 P CB 1.205 32.891 31.700 -0.024 0.000 1.114 271 L N -0.633 120.539 121.223 -0.084 0.000 2.400 271 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 271 L C 1.081 177.924 176.870 -0.045 0.000 1.061 271 L CA -1.100 53.689 54.840 -0.084 0.000 0.799 271 L CB 0.829 42.808 42.059 -0.133 0.000 1.240 271 L HN 0.406 nan 8.230 nan 0.000 0.461 272 A N 0.470 123.272 122.820 -0.031 0.000 2.280 272 A HA 0.255 4.575 4.320 -0.000 0.000 0.268 272 A C 0.757 178.336 177.584 -0.008 0.000 1.111 272 A CA -0.265 51.764 52.037 -0.014 0.000 0.814 272 A CB 0.302 19.299 19.000 -0.006 0.000 1.093 272 A HN 0.842 nan 8.150 nan 0.000 0.498 273 E N 0.570 120.769 120.200 -0.001 0.000 2.000 273 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 273 E C 1.317 177.924 176.600 0.012 0.000 1.011 273 E CA 2.060 58.462 56.400 0.004 0.000 0.836 273 E CB -0.597 29.106 29.700 0.005 0.000 0.778 273 E HN 0.887 nan 8.360 nan 0.000 0.462 274 D N 0.697 121.105 120.400 0.013 0.000 2.228 274 D HA -0.222 4.418 4.640 -0.000 0.000 0.203 274 D C 1.545 177.862 176.300 0.029 0.000 0.988 274 D CA 1.454 55.467 54.000 0.020 0.000 0.864 274 D CB -0.175 40.635 40.800 0.017 0.000 0.928 274 D HN 0.301 nan 8.370 nan 0.000 0.469 275 E N -0.255 119.959 120.200 0.024 0.000 2.028 275 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 275 E C 2.200 178.834 176.600 0.055 0.000 0.984 275 E CA 0.214 56.634 56.400 0.034 0.000 0.800 275 E CB 0.037 29.742 29.700 0.008 0.000 0.758 275 E HN 0.036 nan 8.360 nan 0.000 0.448 276 R N 0.894 121.410 120.500 0.026 0.000 2.112 276 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 276 R C 2.370 178.730 176.300 0.101 0.000 1.137 276 R CA 1.042 57.168 56.100 0.043 0.000 0.944 276 R CB -1.069 29.238 30.300 0.012 0.000 0.857 276 R HN 0.125 nan 8.270 nan 0.000 0.435 277 V N 0.916 120.871 119.914 0.067 0.000 2.231 277 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 277 V C 2.399 178.539 176.094 0.077 0.000 1.058 277 V CA 2.359 64.698 62.300 0.064 0.000 1.022 277 V CB -0.536 31.313 31.823 0.043 0.000 0.640 277 V HN 0.293 nan 8.190 nan 0.000 0.445 278 E N -0.822 119.425 120.200 0.080 0.000 2.051 278 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 278 E C 2.024 178.678 176.600 0.091 0.000 0.991 278 E CA 1.708 58.153 56.400 0.074 0.000 0.799 278 E CB -0.550 29.191 29.700 0.069 0.000 0.748 278 E HN 0.680 nan 8.360 nan 0.000 0.449 279 Y N 1.479 121.779 120.300 -0.000 0.000 2.081 279 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 279 Y C 1.943 177.841 175.900 -0.003 0.000 1.163 279 Y CA 2.468 60.560 58.100 -0.013 0.000 1.135 279 Y CB -0.155 38.287 38.460 -0.030 0.000 0.970 279 Y HN 0.116 nan 8.280 nan 0.000 0.498 280 E N 0.260 120.571 120.200 0.185 0.000 2.118 280 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 280 E C 2.061 178.665 176.600 0.007 0.000 0.992 280 E CA 1.682 58.139 56.400 0.095 0.000 0.804 280 E CB -0.238 29.542 29.700 0.133 0.000 0.741 280 E HN 0.672 nan 8.360 nan 0.000 0.458 281 K N 0.572 120.981 120.400 0.015 0.000 2.211 281 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 281 K C 2.028 178.624 176.600 -0.007 0.000 1.050 281 K CA 0.721 57.016 56.287 0.013 0.000 0.945 281 K CB 0.081 32.596 32.500 0.024 0.000 0.732 281 K HN -0.099 nan 8.250 nan 0.000 0.451 282 R N 1.872 122.337 120.500 -0.057 0.000 2.055 282 R HA -0.115 4.225 4.340 -0.000 0.000 0.228 282 R C 2.360 178.630 176.300 -0.049 0.000 1.143 282 R CA 2.056 58.119 56.100 -0.063 0.000 0.945 282 R CB -0.755 29.467 30.300 -0.131 0.000 0.841 282 R HN 0.710 nan 8.270 nan 0.000 0.429 283 E N 1.093 121.185 120.200 -0.181 0.000 2.267 283 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 283 E C 1.796 178.440 176.600 0.074 0.000 0.998 283 E CA 1.477 57.825 56.400 -0.088 0.000 0.830 283 E CB -0.081 29.466 29.700 -0.254 0.000 0.751 283 E HN 0.177 nan 8.360 nan 0.000 0.491 284 K N 1.374 121.800 120.400 0.043 0.000 1.985 284 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 284 K C 2.356 179.017 176.600 0.101 0.000 1.047 284 K CA 1.805 58.133 56.287 0.069 0.000 0.932 284 K CB -0.477 32.051 32.500 0.048 0.000 0.716 284 K HN 0.177 nan 8.250 nan 0.000 0.439 285 V N -0.005 119.968 119.914 0.098 0.000 2.380 285 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 285 V C 2.081 178.278 176.094 0.171 0.000 1.063 285 V CA 2.054 64.422 62.300 0.113 0.000 1.055 285 V CB -0.959 30.918 31.823 0.091 0.000 0.657 285 V HN 0.498 nan 8.190 nan 0.000 0.455 286 Y N 1.843 122.204 120.300 0.103 0.000 2.109 286 Y HA -0.102 4.448 4.550 -0.000 0.000 0.285 286 Y C 2.630 178.665 175.900 0.225 0.000 1.131 286 Y CA 2.469 60.678 58.100 0.182 0.000 1.121 286 Y CB -0.400 38.178 38.460 0.197 0.000 0.987 286 Y HN 0.212 nan 8.280 nan 0.000 0.495 287 K N -0.046 120.468 120.400 0.189 0.000 2.152 287 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 287 K C 2.008 178.613 176.600 0.008 0.000 1.048 287 K CA 1.880 58.218 56.287 0.085 0.000 0.933 287 K CB -0.247 32.335 32.500 0.136 0.000 0.721 287 K HN 0.577 nan 8.250 nan 0.000 0.447 288 Q N -0.099 119.729 119.800 0.047 0.000 2.079 288 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 288 Q C 1.990 178.007 176.000 0.028 0.000 0.974 288 Q CA 1.317 57.141 55.803 0.036 0.000 0.840 288 Q CB -0.202 28.575 28.738 0.065 0.000 0.898 288 Q HN 0.319 nan 8.270 nan 0.000 0.430 289 F N 1.378 121.263 119.950 -0.109 0.000 2.102 289 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 289 F C 1.916 177.624 175.800 -0.154 0.000 1.105 289 F CA 1.024 58.954 58.000 -0.117 0.000 1.239 289 F CB 0.001 38.920 39.000 -0.136 0.000 0.991 289 F HN -0.030 nan 8.300 nan 0.000 0.474 290 L N 0.723 121.780 121.223 -0.276 0.000 1.989 290 L HA -0.278 4.062 4.340 -0.000 0.000 0.211 290 L C 2.781 179.433 176.870 -0.363 0.000 1.071 290 L CA 2.208 56.816 54.840 -0.388 0.000 0.749 290 L CB -0.730 41.168 42.059 -0.269 0.000 0.890 290 L HN 0.250 nan 8.230 nan 0.000 0.431 291 R N 0.399 120.766 120.500 -0.221 0.000 2.115 291 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 291 R C 2.117 178.298 176.300 -0.199 0.000 1.111 291 R CA 1.235 57.228 56.100 -0.179 0.000 0.976 291 R CB -0.646 29.595 30.300 -0.100 0.000 0.870 291 R HN 0.223 nan 8.270 nan 0.000 0.445 292 A N 0.801 123.495 122.820 -0.209 0.000 2.125 292 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 292 A C 1.830 179.254 177.584 -0.267 0.000 1.156 292 A CA 1.117 53.041 52.037 -0.188 0.000 0.671 292 A CB -0.168 18.755 19.000 -0.128 0.000 0.794 292 A HN 0.249 nan 8.150 nan 0.000 0.459 293 R N -1.570 118.683 120.500 -0.412 0.000 2.472 293 R HA 0.284 4.624 4.340 -0.000 0.000 0.279 293 R C 0.945 177.026 176.300 -0.365 0.000 0.953 293 R CA 0.518 56.367 56.100 -0.419 0.000 1.088 293 R CB -0.131 29.787 30.300 -0.637 0.000 1.197 293 R HN 0.633 nan 8.270 nan 0.000 0.536 294 G N 1.115 109.730 108.800 -0.308 0.000 2.273 294 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 294 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 294 G C -0.245 174.473 174.900 -0.303 0.000 1.047 294 G CA 0.234 45.186 45.100 -0.248 0.000 0.869 294 G HN 0.133 nan 8.290 nan 0.000 0.502 295 I N 0.694 121.019 120.570 -0.409 0.000 2.378 295 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 295 I C 0.993 176.947 176.117 -0.271 0.000 0.992 295 I CA -0.708 60.319 61.300 -0.454 0.000 1.154 295 I CB 1.159 38.616 38.000 -0.905 0.000 1.315 295 I HN 0.161 nan 8.210 nan 0.000 0.448 296 T N 4.893 119.343 114.554 -0.173 0.000 2.900 296 T HA 0.221 4.571 4.350 -0.000 0.000 0.307 296 T C 1.182 175.863 174.700 -0.032 0.000 1.065 296 T CA -0.127 61.923 62.100 -0.082 0.000 1.105 296 T CB 0.550 69.389 68.868 -0.048 0.000 0.979 296 T HN 0.368 nan 8.240 nan 0.000 0.544 297 L N 3.583 124.824 121.223 0.031 0.000 2.395 297 L HA 0.270 4.610 4.340 -0.000 0.000 0.218 297 L C 2.677 179.627 176.870 0.132 0.000 1.130 297 L CA 1.083 55.996 54.840 0.122 0.000 0.826 297 L CB -0.535 41.618 42.059 0.157 0.000 0.941 297 L HN 0.624 nan 8.230 nan 0.000 0.451 298 R N -0.162 120.386 120.500 0.079 0.000 2.293 298 R HA 0.003 4.343 4.340 -0.000 0.000 0.219 298 R C 0.605 176.956 176.300 0.085 0.000 1.091 298 R CA 0.499 56.645 56.100 0.077 0.000 1.004 298 R CB -0.001 30.326 30.300 0.045 0.000 0.865 298 R HN 0.166 nan 8.270 nan 0.000 0.469 299 R N -0.212 120.337 120.500 0.081 0.000 2.700 299 R HA 0.316 4.656 4.340 -0.000 0.000 0.399 299 R C -0.221 176.163 176.300 0.138 0.000 1.115 299 R CA -0.292 55.859 56.100 0.085 0.000 1.058 299 R CB 0.661 30.982 30.300 0.036 0.000 1.389 299 R HN 0.051 nan 8.270 nan 0.000 0.582 300 A N 1.043 123.983 122.820 0.200 0.000 2.292 300 A HA 0.212 4.532 4.320 -0.000 0.000 0.265 300 A C 1.196 178.844 177.584 0.106 0.000 1.133 300 A CA 0.627 52.820 52.037 0.261 0.000 0.807 300 A CB 0.233 19.512 19.000 0.465 0.000 1.102 300 A HN 0.544 nan 8.150 nan 0.000 0.502 301 E N -2.071 118.050 120.200 -0.132 0.000 5.009 301 E HA -0.420 3.930 4.350 -0.000 0.000 0.199 301 E C 0.548 177.109 176.600 -0.066 0.000 1.000 301 E CA 2.020 58.272 56.400 -0.246 0.000 1.578 301 E CB -1.698 27.891 29.700 -0.184 0.000 1.777 301 E HN 0.549 nan 8.360 nan 0.000 0.356 302 D N -0.491 119.934 120.400 0.042 0.000 2.183 302 D HA 0.018 4.657 4.640 -0.000 0.000 0.203 302 D C 1.419 177.775 176.300 0.094 0.000 0.969 302 D CA 1.314 55.349 54.000 0.059 0.000 0.842 302 D CB -0.328 40.522 40.800 0.082 0.000 0.957 302 D HN 0.470 nan 8.370 nan 0.000 0.484 303 F N 1.058 120.981 119.950 -0.046 0.000 2.187 303 F HA -0.027 4.500 4.527 -0.000 0.000 0.295 303 F C 1.886 177.650 175.800 -0.059 0.000 1.091 303 F CA 0.904 58.879 58.000 -0.042 0.000 1.308 303 F CB 0.027 39.008 39.000 -0.032 0.000 1.030 303 F HN -0.089 nan 8.300 nan 0.000 0.487 304 N N 0.442 118.990 118.700 -0.253 0.000 2.223 304 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 304 N C 1.669 176.988 175.510 -0.319 0.000 1.016 304 N CA 0.871 53.682 53.050 -0.398 0.000 0.863 304 N CB -0.212 38.007 38.487 -0.446 0.000 0.983 304 N HN 0.315 nan 8.380 nan 0.000 0.429 305 K N 1.194 121.472 120.400 -0.202 0.000 2.044 305 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 305 K C 2.071 178.591 176.600 -0.134 0.000 1.049 305 K CA 1.098 57.308 56.287 -0.129 0.000 0.927 305 K CB -0.152 32.309 32.500 -0.064 0.000 0.713 305 K HN 0.221 nan 8.250 nan 0.000 0.443 306 I N 0.593 121.067 120.570 -0.161 0.000 2.202 306 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 306 I C 2.237 178.228 176.117 -0.210 0.000 1.091 306 I CA 0.898 62.111 61.300 -0.144 0.000 1.368 306 I CB -0.308 37.634 38.000 -0.097 0.000 1.058 306 I HN -0.066 nan 8.210 nan 0.000 0.410 307 V N 0.784 120.448 119.914 -0.416 0.000 2.439 307 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 307 V C 2.541 178.536 176.094 -0.164 0.000 1.074 307 V CA 1.634 63.717 62.300 -0.362 0.000 1.076 307 V CB -0.578 30.924 31.823 -0.534 0.000 0.664 307 V HN 0.404 nan 8.190 nan 0.000 0.461 308 M N -0.437 119.066 119.600 -0.161 0.000 2.156 308 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 308 M C 2.238 178.573 176.300 0.059 0.000 1.067 308 M CA 2.080 57.366 55.300 -0.023 0.000 1.131 308 M CB -1.137 31.423 32.600 -0.066 0.000 1.368 308 M HN 0.407 nan 8.290 nan 0.000 0.416 309 A N -0.868 121.956 122.820 0.007 0.000 2.238 309 A HA 0.082 4.402 4.320 -0.000 0.000 0.208 309 A C 1.695 179.298 177.584 0.033 0.000 1.177 309 A CA 0.622 52.671 52.037 0.021 0.000 0.804 309 A CB -0.401 18.600 19.000 0.002 0.000 0.823 309 A HN 0.402 nan 8.150 nan 0.000 0.482 310 S N 0.140 115.866 115.700 0.044 0.000 2.573 310 S HA 0.467 4.937 4.470 -0.000 0.000 0.244 310 S C 0.938 175.583 174.600 0.075 0.000 0.984 310 S CA 0.331 58.561 58.200 0.049 0.000 1.001 310 S CB -0.487 62.734 63.200 0.034 0.000 0.788 310 S HN 1.422 nan 8.310 nan 0.000 0.456 311 G N 1.521 110.374 108.800 0.089 0.000 2.750 311 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.228 311 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.228 311 G C -0.696 174.252 174.900 0.079 0.000 1.367 311 G CA -0.611 44.533 45.100 0.073 0.000 0.871 311 G HN 0.404 nan 8.290 nan 0.000 0.560 312 Y N 1.588 121.767 120.300 -0.202 0.000 2.310 312 Y HA 0.570 5.120 4.550 -0.000 0.000 0.326 312 Y C -0.065 175.709 175.900 -0.210 0.000 1.151 312 Y CA -0.404 57.408 58.100 -0.479 0.000 1.195 312 Y CB 1.915 40.064 38.460 -0.519 0.000 1.210 312 Y HN 0.817 nan 8.280 nan 0.000 0.483 313 D N 4.325 124.132 120.400 -0.988 0.000 2.470 313 D HA 0.117 4.757 4.640 -0.000 0.000 0.233 313 D C 0.430 176.248 176.300 -0.804 0.000 1.372 313 D CA -0.338 53.268 54.000 -0.658 0.000 0.994 313 D CB 0.856 41.561 40.800 -0.159 0.000 1.377 313 D HN 0.750 nan 8.370 nan 0.000 0.586 314 E N 2.599 122.239 120.200 -0.933 0.000 2.086 314 E HA -0.348 4.002 4.350 -0.000 0.000 0.205 314 E C 1.643 178.126 176.600 -0.194 0.000 1.027 314 E CA 1.167 57.321 56.400 -0.410 0.000 0.830 314 E CB 0.201 29.837 29.700 -0.107 0.000 0.751 314 E HN 0.342 nan 8.360 nan 0.000 0.456 315 R N 0.203 120.610 120.500 -0.154 0.000 2.154 315 R HA -0.242 4.098 4.340 -0.000 0.000 0.236 315 R C 2.184 178.306 176.300 -0.297 0.000 1.121 315 R CA 2.100 58.139 56.100 -0.101 0.000 0.915 315 R CB -1.157 29.156 30.300 0.021 0.000 0.856 315 R HN 0.318 nan 8.270 nan 0.000 0.431 316 A N -0.576 122.046 122.820 -0.330 0.000 1.902 316 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 316 A C 2.326 179.567 177.584 -0.571 0.000 1.181 316 A CA 1.517 53.094 52.037 -0.767 0.000 0.623 316 A CB -0.842 18.069 19.000 -0.148 0.000 0.818 316 A HN 0.558 nan 8.150 nan 0.000 0.443 317 Y N 0.067 120.145 120.300 -0.370 0.000 2.242 317 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 317 Y C 2.484 178.319 175.900 -0.108 0.000 1.137 317 Y CA 1.285 59.282 58.100 -0.171 0.000 1.181 317 Y CB 0.126 38.592 38.460 0.011 0.000 0.989 317 Y HN 0.262 nan 8.280 nan 0.000 0.527 318 E N -0.167 120.029 120.200 -0.007 0.000 2.268 318 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 318 E C 2.203 178.779 176.600 -0.040 0.000 0.995 318 E CA 0.866 57.269 56.400 0.006 0.000 0.836 318 E CB -0.334 29.369 29.700 0.004 0.000 0.763 318 E HN 0.493 nan 8.360 nan 0.000 0.491 319 A N 0.824 123.534 122.820 -0.183 0.000 1.897 319 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 319 A C 2.310 179.948 177.584 0.090 0.000 1.181 319 A CA 0.630 52.599 52.037 -0.113 0.000 0.620 319 A CB -0.482 18.199 19.000 -0.532 0.000 0.821 319 A HN 0.175 nan 8.150 nan 0.000 0.443 320 L N -0.951 120.227 121.223 -0.075 0.000 2.093 320 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 320 L C 2.770 179.680 176.870 0.065 0.000 1.085 320 L CA 0.966 55.783 54.840 -0.038 0.000 0.755 320 L CB -0.509 41.373 42.059 -0.294 0.000 0.904 320 L HN 0.348 nan 8.230 nan 0.000 0.435 321 R N 0.021 120.552 120.500 0.051 0.000 2.152 321 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 321 R C 2.294 178.652 176.300 0.097 0.000 1.117 321 R CA 1.260 57.410 56.100 0.083 0.000 0.981 321 R CB -0.359 29.991 30.300 0.083 0.000 0.870 321 R HN 0.362 nan 8.270 nan 0.000 0.451 322 A N 1.323 124.209 122.820 0.110 0.000 1.841 322 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 322 A C 1.886 179.522 177.584 0.087 0.000 1.195 322 A CA 0.937 53.033 52.037 0.099 0.000 0.611 322 A CB -1.116 17.968 19.000 0.140 0.000 0.835 322 A HN 0.612 nan 8.150 nan 0.000 0.443 323 W N 1.427 122.658 121.300 -0.114 0.000 2.313 323 W HA -0.213 4.447 4.660 -0.000 0.000 0.293 323 W C 1.541 177.980 176.519 -0.133 0.000 1.216 323 W CA 2.313 59.487 57.345 -0.285 0.000 1.223 323 W CB -0.229 28.967 29.460 -0.440 0.000 1.138 323 W HN 0.428 nan 8.180 nan 0.000 0.535 324 E N 0.526 120.850 120.200 0.207 0.000 2.001 324 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 324 E C 1.881 178.524 176.600 0.072 0.000 1.002 324 E CA 1.489 57.980 56.400 0.152 0.000 0.819 324 E CB -0.944 28.836 29.700 0.132 0.000 0.769 324 E HN 0.236 nan 8.360 nan 0.000 0.454 325 E N 0.753 120.985 120.200 0.055 0.000 2.114 325 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 325 E C 1.951 178.570 176.600 0.032 0.000 1.008 325 E CA 1.214 57.645 56.400 0.051 0.000 0.810 325 E CB -0.364 29.356 29.700 0.034 0.000 0.739 325 E HN 0.240 nan 8.360 nan 0.000 0.456 326 A N 1.277 124.041 122.820 -0.092 0.000 1.849 326 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 326 A C 2.263 179.888 177.584 0.068 0.000 1.202 326 A CA 2.247 54.179 52.037 -0.175 0.000 0.629 326 A CB -0.652 17.977 19.000 -0.618 0.000 0.834 326 A HN 0.142 nan 8.150 nan 0.000 0.447 327 R N -0.385 120.066 120.500 -0.082 0.000 2.112 327 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 327 R C 2.452 178.949 176.300 0.327 0.000 1.137 327 R CA 2.208 58.339 56.100 0.052 0.000 0.944 327 R CB -0.550 29.771 30.300 0.034 0.000 0.857 327 R HN 0.601 nan 8.270 nan 0.000 0.435 328 R N 0.444 121.128 120.500 0.308 0.000 2.132 328 R HA -0.202 4.138 4.340 -0.000 0.000 0.233 328 R C 2.264 178.697 176.300 0.222 0.000 1.125 328 R CA 2.479 58.792 56.100 0.354 0.000 0.914 328 R CB -0.771 29.687 30.300 0.264 0.000 0.845 328 R HN 0.341 nan 8.270 nan 0.000 0.431 329 I N 1.044 121.714 120.570 0.167 0.000 2.091 329 I HA -0.382 3.788 4.170 -0.000 0.000 0.240 329 I C 2.725 178.882 176.117 0.067 0.000 1.046 329 I CA 1.853 63.227 61.300 0.123 0.000 1.306 329 I CB -0.655 37.449 38.000 0.173 0.000 1.018 329 I HN 0.402 nan 8.210 nan 0.000 0.404 330 A N 0.555 123.399 122.820 0.041 0.000 1.903 330 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 330 A C 2.147 179.652 177.584 -0.132 0.000 1.191 330 A CA 2.012 53.972 52.037 -0.129 0.000 0.638 330 A CB -1.179 17.678 19.000 -0.238 0.000 0.823 330 A HN 0.370 nan 8.150 nan 0.000 0.451 331 F N 0.348 120.259 119.950 -0.065 0.000 2.126 331 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 331 F C 1.569 177.275 175.800 -0.156 0.000 1.096 331 F CA 1.970 59.895 58.000 -0.125 0.000 1.255 331 F CB -0.451 38.411 39.000 -0.230 0.000 0.997 331 F HN 0.286 nan 8.300 nan 0.000 0.479 332 N N -0.901 117.820 118.700 0.036 0.000 2.276 332 N HA 0.032 4.772 4.740 -0.000 0.000 0.212 332 N C 0.104 175.616 175.510 0.003 0.000 1.127 332 N CA 0.005 53.048 53.050 -0.010 0.000 0.834 332 N CB 0.084 38.546 38.487 -0.041 0.000 1.014 332 N HN -0.078 nan 8.380 nan 0.000 0.491 333 S N 0.842 116.539 115.700 -0.004 0.000 2.573 333 S HA -0.072 4.398 4.470 -0.000 0.000 0.297 333 S C 1.344 175.945 174.600 0.001 0.000 1.280 333 S CA 0.001 58.193 58.200 -0.013 0.000 1.061 333 S CB 0.520 63.697 63.200 -0.040 0.000 0.812 333 S HN 0.243 nan 8.310 nan 0.000 0.500 334 K N 3.703 124.104 120.400 0.001 0.000 2.113 334 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 334 K C 1.680 178.289 176.600 0.014 0.000 1.047 334 K CA 1.829 58.120 56.287 0.007 0.000 0.928 334 K CB -0.228 32.272 32.500 0.001 0.000 0.716 334 K HN 0.584 nan 8.250 nan 0.000 0.446 335 N N 0.866 119.570 118.700 0.006 0.000 2.188 335 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 335 N C 1.449 176.968 175.510 0.015 0.000 1.018 335 N CA 0.824 53.879 53.050 0.009 0.000 0.858 335 N CB -0.033 38.453 38.487 -0.003 0.000 0.989 335 N HN 0.098 nan 8.380 nan 0.000 0.426 336 K N 0.987 121.393 120.400 0.009 0.000 2.113 336 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 336 K C 1.884 178.509 176.600 0.042 0.000 1.047 336 K CA 0.624 56.917 56.287 0.010 0.000 0.928 336 K CB -0.203 32.301 32.500 0.007 0.000 0.716 336 K HN 0.196 nan 8.250 nan 0.000 0.446 337 I N 0.881 121.499 120.570 0.080 0.000 2.193 337 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 337 I C 2.308 178.542 176.117 0.196 0.000 1.084 337 I CA 1.042 62.452 61.300 0.183 0.000 1.365 337 I CB -0.941 37.155 38.000 0.159 0.000 1.064 337 I HN 0.162 nan 8.210 nan 0.000 0.410 338 R N 0.818 121.382 120.500 0.106 0.000 2.103 338 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 338 R C 2.237 178.577 176.300 0.067 0.000 1.142 338 R CA 1.642 57.793 56.100 0.084 0.000 0.960 338 R CB -0.430 29.895 30.300 0.042 0.000 0.858 338 R HN 0.202 nan 8.270 nan 0.000 0.439 339 K N 1.455 121.876 120.400 0.034 0.000 2.001 339 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 339 K C 1.985 178.557 176.600 -0.047 0.000 1.048 339 K CA 1.032 57.315 56.287 -0.006 0.000 0.932 339 K CB -0.596 31.895 32.500 -0.015 0.000 0.715 339 K HN 0.096 nan 8.250 nan 0.000 0.437 340 L N 0.817 122.007 121.223 -0.056 0.000 2.021 340 L HA -0.318 4.022 4.340 -0.000 0.000 0.215 340 L C 2.564 179.300 176.870 -0.223 0.000 1.074 340 L CA 2.144 56.877 54.840 -0.178 0.000 0.760 340 L CB -0.447 41.483 42.059 -0.216 0.000 0.889 340 L HN 0.335 nan 8.230 nan 0.000 0.433 341 R N 0.229 120.700 120.500 -0.048 0.000 2.136 341 R HA -0.280 4.060 4.340 -0.000 0.000 0.242 341 R C 2.014 178.312 176.300 -0.003 0.000 1.131 341 R CA 2.538 58.696 56.100 0.096 0.000 0.937 341 R CB -0.390 30.085 30.300 0.292 0.000 0.863 341 R HN 0.498 nan 8.270 nan 0.000 0.435 342 E N 0.146 120.339 120.200 -0.013 0.000 2.070 342 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 342 E C 2.160 178.712 176.600 -0.080 0.000 1.004 342 E CA 1.917 58.297 56.400 -0.035 0.000 0.805 342 E CB -0.308 29.370 29.700 -0.036 0.000 0.744 342 E HN 0.467 nan 8.360 nan 0.000 0.451 343 I N 1.124 121.604 120.570 -0.150 0.000 2.127 343 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 343 I C 2.486 178.550 176.117 -0.088 0.000 1.075 343 I CA 1.212 62.388 61.300 -0.207 0.000 1.334 343 I CB -0.439 37.302 38.000 -0.433 0.000 1.040 343 I HN 0.145 nan 8.210 nan 0.000 0.405 344 L N 0.315 121.456 121.223 -0.138 0.000 2.081 344 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 344 L C 2.503 179.369 176.870 -0.006 0.000 1.080 344 L CA 1.578 56.365 54.840 -0.088 0.000 0.754 344 L CB -0.679 41.269 42.059 -0.185 0.000 0.893 344 L HN 0.346 nan 8.230 nan 0.000 0.433 345 E N -0.102 120.090 120.200 -0.013 0.000 2.033 345 E HA -0.212 4.137 4.350 -0.000 0.000 0.189 345 E C 2.206 178.787 176.600 -0.031 0.000 0.979 345 E CA 0.742 57.142 56.400 0.000 0.000 0.802 345 E CB -0.149 29.555 29.700 0.006 0.000 0.763 345 E HN 0.330 nan 8.360 nan 0.000 0.449 346 R N 0.831 121.283 120.500 -0.079 0.000 2.133 346 R HA -0.172 4.168 4.340 -0.000 0.000 0.247 346 R C 1.092 177.222 176.300 -0.284 0.000 1.151 346 R CA 1.513 57.498 56.100 -0.192 0.000 0.971 346 R CB -0.097 30.047 30.300 -0.260 0.000 0.866 346 R HN 0.269 nan 8.270 nan 0.000 0.447 347 H N 0.164 119.230 119.070 -0.008 0.000 2.524 347 H HA 0.107 4.663 4.556 -0.000 0.000 0.297 347 H C 0.761 176.102 175.328 0.020 0.000 1.115 347 H CA 0.130 56.189 56.048 0.018 0.000 1.027 347 H CB 0.477 30.257 29.762 0.031 0.000 1.591 347 H HN 0.402 nan 8.280 nan 0.000 0.543 348 R N 0.336 120.884 120.500 0.081 0.000 2.237 348 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 348 R C 1.629 177.971 176.300 0.070 0.000 1.080 348 R CA 1.045 57.187 56.100 0.071 0.000 0.995 348 R CB 0.075 30.403 30.300 0.045 0.000 0.875 348 R HN 0.013 nan 8.270 nan 0.000 0.462 349 K N 0.661 121.102 120.400 0.069 0.000 2.393 349 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 349 K C -0.514 176.123 176.600 0.062 0.000 1.026 349 K CA 0.187 56.506 56.287 0.054 0.000 1.064 349 K CB 0.423 32.947 32.500 0.039 0.000 0.833 349 K HN 0.275 nan 8.250 nan 0.000 0.521 350 D N 0.235 120.694 120.400 0.099 0.000 2.449 350 D HA 0.171 4.811 4.640 -0.000 0.000 0.250 350 D C -0.655 175.688 176.300 0.072 0.000 1.050 350 D CA -0.515 53.535 54.000 0.083 0.000 1.024 350 D CB 1.190 42.066 40.800 0.126 0.000 1.218 350 D HN -0.145 nan 8.370 nan 0.000 0.566 351 K N 0.724 121.146 120.400 0.036 0.000 2.248 351 K HA 0.470 4.790 4.320 -0.000 0.000 0.281 351 K C -0.322 176.412 176.600 0.223 0.000 1.054 351 K CA -0.354 55.973 56.287 0.067 0.000 0.903 351 K CB 1.117 33.480 32.500 -0.229 0.000 1.077 351 K HN 0.271 nan 8.250 nan 0.000 0.474 352 I N 4.100 124.868 120.570 0.331 0.000 2.562 352 I HA 0.423 4.593 4.170 -0.000 0.000 0.301 352 I C -0.116 176.118 176.117 0.196 0.000 1.003 352 I CA -0.940 60.486 61.300 0.210 0.000 1.127 352 I CB 1.617 39.671 38.000 0.089 0.000 1.304 352 I HN 0.384 nan 8.210 nan 0.000 0.446 353 I N 6.236 126.869 120.570 0.106 0.000 2.439 353 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 353 I C -0.566 175.568 176.117 0.029 0.000 1.023 353 I CA -0.385 60.931 61.300 0.027 0.000 1.100 353 I CB 1.639 39.681 38.000 0.071 0.000 1.238 353 I HN 0.345 nan 8.210 nan 0.000 0.445 354 I N 5.873 126.433 120.570 -0.017 0.000 2.437 354 I HA 0.445 4.615 4.170 -0.000 0.000 0.298 354 I C -0.733 175.405 176.117 0.035 0.000 0.984 354 I CA -0.585 60.713 61.300 -0.004 0.000 1.214 354 I CB 1.678 39.633 38.000 -0.076 0.000 1.365 354 I HN 0.390 nan 8.210 nan 0.000 0.469 355 F N 3.787 123.689 119.950 -0.080 0.000 2.588 355 F HA 0.703 5.230 4.527 -0.000 0.000 0.314 355 F C -0.478 175.261 175.800 -0.101 0.000 1.069 355 F CA -0.191 57.743 58.000 -0.111 0.000 0.931 355 F CB 2.287 41.210 39.000 -0.129 0.000 1.260 355 F HN 0.432 nan 8.300 nan 0.000 0.465 356 T N 3.990 117.929 114.554 -1.026 0.000 3.225 356 T HA 0.214 4.564 4.350 -0.000 0.000 0.356 356 T C -0.124 174.070 174.700 -0.844 0.000 1.460 356 T CA -0.653 61.125 62.100 -0.537 0.000 1.126 356 T CB 1.436 70.128 68.868 -0.293 0.000 1.321 356 T HN 0.918 nan 8.240 nan 0.000 0.478 357 R N 1.993 122.265 120.500 -0.381 0.000 2.307 357 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 357 R C 0.303 176.385 176.300 -0.363 0.000 1.000 357 R CA 0.108 56.043 56.100 -0.274 0.000 1.023 357 R CB -0.008 30.357 30.300 0.109 0.000 0.908 357 R HN 0.590 nan 8.270 nan 0.000 0.473 358 H N 0.758 119.447 119.070 -0.634 0.000 2.690 358 H HA 0.087 4.643 4.556 -0.000 0.000 0.289 358 H C 0.197 175.247 175.328 -0.463 0.000 1.089 358 H CA 0.041 55.704 56.048 -0.642 0.000 1.299 358 H CB 0.551 29.673 29.762 -1.067 0.000 1.405 358 H HN 0.233 nan 8.280 nan 0.000 0.463 359 N N 3.207 121.731 118.700 -0.294 0.000 2.036 359 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 359 N C 1.736 177.119 175.510 -0.211 0.000 1.037 359 N CA 1.402 54.284 53.050 -0.280 0.000 0.855 359 N CB 0.206 38.579 38.487 -0.191 0.000 1.033 359 N HN 0.764 nan 8.380 nan 0.000 0.423 360 E N 1.239 121.511 120.200 0.121 0.000 2.048 360 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 360 E C 2.265 178.900 176.600 0.059 0.000 1.021 360 E CA 1.063 57.599 56.400 0.227 0.000 0.825 360 E CB -0.332 29.590 29.700 0.369 0.000 0.756 360 E HN 0.350 nan 8.360 nan 0.000 0.454 361 L N 0.637 121.833 121.223 -0.046 0.000 2.021 361 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 361 L C 2.567 179.353 176.870 -0.140 0.000 1.074 361 L CA 1.703 56.445 54.840 -0.163 0.000 0.760 361 L CB -0.384 41.515 42.059 -0.267 0.000 0.889 361 L HN 0.208 nan 8.230 nan 0.000 0.433 362 V N -0.642 119.112 119.914 -0.267 0.000 2.278 362 V HA -0.379 3.741 4.120 -0.000 0.000 0.251 362 V C 2.216 178.157 176.094 -0.256 0.000 1.062 362 V CA 2.353 64.438 62.300 -0.357 0.000 1.038 362 V CB -0.993 30.471 31.823 -0.600 0.000 0.646 362 V HN 0.400 nan 8.190 nan 0.000 0.447 363 Y N 0.144 120.421 120.300 -0.038 0.000 2.163 363 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 363 Y C 2.654 178.545 175.900 -0.016 0.000 1.136 363 Y CA 1.474 59.557 58.100 -0.028 0.000 1.147 363 Y CB -0.875 37.570 38.460 -0.024 0.000 0.987 363 Y HN 0.103 nan 8.280 nan 0.000 0.509 364 R N 0.797 121.377 120.500 0.133 0.000 2.113 364 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 364 R C 2.052 178.401 176.300 0.081 0.000 1.142 364 R CA 2.300 58.445 56.100 0.074 0.000 0.953 364 R CB -0.681 29.641 30.300 0.037 0.000 0.860 364 R HN 0.364 nan 8.270 nan 0.000 0.438 365 I N 0.866 121.494 120.570 0.096 0.000 2.090 365 I HA -0.307 3.863 4.170 -0.000 0.000 0.236 365 I C 2.556 178.796 176.117 0.205 0.000 1.064 365 I CA 1.785 63.206 61.300 0.202 0.000 1.324 365 I CB -0.571 37.487 38.000 0.096 0.000 1.044 365 I HN 0.381 nan 8.210 nan 0.000 0.399 366 S N 1.553 117.312 115.700 0.098 0.000 2.441 366 S HA -0.266 4.204 4.470 -0.000 0.000 0.242 366 S C 1.768 176.407 174.600 0.065 0.000 1.018 366 S CA 1.822 60.063 58.200 0.069 0.000 0.988 366 S CB -0.493 62.731 63.200 0.040 0.000 0.778 366 S HN 0.571 nan 8.310 nan 0.000 0.498 367 K N 0.616 121.052 120.400 0.061 0.000 2.276 367 K HA 0.332 4.652 4.320 -0.000 0.000 0.198 367 K C 1.676 178.251 176.600 -0.042 0.000 1.052 367 K CA 0.744 57.039 56.287 0.012 0.000 0.984 367 K CB -0.539 31.968 32.500 0.012 0.000 0.836 367 K HN 0.217 nan 8.250 nan 0.000 0.490 368 V N 0.442 120.307 119.914 -0.081 0.000 2.323 368 V HA 0.071 4.191 4.120 -0.000 0.000 0.244 368 V C 0.298 176.128 176.094 -0.440 0.000 1.041 368 V CA 1.021 63.131 62.300 -0.316 0.000 1.025 368 V CB -0.493 31.035 31.823 -0.491 0.000 0.656 368 V HN 0.178 nan 8.190 nan 0.000 0.451 369 F N 0.111 120.053 119.950 -0.013 0.000 2.426 369 F HA 0.501 5.028 4.527 -0.000 0.000 0.348 369 F C -0.046 175.744 175.800 -0.017 0.000 1.124 369 F CA -1.102 56.892 58.000 -0.010 0.000 1.008 369 F CB 0.854 39.848 39.000 -0.010 0.000 1.139 369 F HN -0.187 nan 8.300 nan 0.000 0.452 370 L N 5.171 126.470 121.223 0.127 0.000 2.983 370 L HA 0.051 4.391 4.340 -0.000 0.000 0.244 370 L C 0.042 176.931 176.870 0.032 0.000 1.465 370 L CA 0.331 55.205 54.840 0.057 0.000 1.147 370 L CB -2.168 39.914 42.059 0.038 0.000 1.442 370 L HN 0.459 nan 8.230 nan 0.000 0.452 371 I N 2.216 122.805 120.570 0.031 0.000 2.336 371 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 371 I C -1.897 174.133 176.117 -0.144 0.000 0.991 371 I CA -1.990 59.283 61.300 -0.046 0.000 1.227 371 I CB 1.628 39.621 38.000 -0.011 0.000 1.366 371 I HN 0.152 nan 8.210 nan 0.000 0.466 372 P HA 0.089 nan 4.420 nan 0.000 0.266 372 P C -0.853 176.320 177.300 -0.213 0.000 1.195 372 P CA -0.012 62.874 63.100 -0.357 0.000 0.768 372 P CB 0.711 31.975 31.700 -0.727 0.000 0.838 373 A N 3.407 126.147 122.820 -0.135 0.000 2.354 373 A HA 0.808 5.128 4.320 -0.000 0.000 0.321 373 A C -0.800 176.734 177.584 -0.083 0.000 1.125 373 A CA -0.706 51.268 52.037 -0.105 0.000 0.799 373 A CB 0.918 19.886 19.000 -0.054 0.000 1.293 373 A HN 0.473 nan 8.150 nan 0.000 0.452 374 I N 1.194 121.703 120.570 -0.102 0.000 2.497 374 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 374 I C 0.010 176.079 176.117 -0.080 0.000 1.060 374 I CA -0.061 61.197 61.300 -0.070 0.000 1.071 374 I CB 2.096 40.057 38.000 -0.066 0.000 1.216 374 I HN 0.760 nan 8.210 nan 0.000 0.442 375 T N 2.421 116.956 114.554 -0.032 0.000 2.718 375 T HA 0.397 4.747 4.350 -0.000 0.000 0.267 375 T C -0.236 174.517 174.700 0.089 0.000 0.957 375 T CA -0.302 61.801 62.100 0.006 0.000 1.025 375 T CB 0.959 69.817 68.868 -0.017 0.000 1.355 375 T HN 0.514 nan 8.240 nan 0.000 0.572 376 H N 1.051 120.101 119.070 -0.034 0.000 2.672 376 H HA 0.514 5.070 4.556 -0.000 0.000 0.262 376 H C 0.911 176.247 175.328 0.013 0.000 1.577 376 H CA -0.045 55.998 56.048 -0.010 0.000 1.183 376 H CB -0.159 29.594 29.762 -0.015 0.000 1.546 376 H HN 0.368 nan 8.280 nan 0.000 0.502 377 R N -1.678 118.867 120.500 0.075 0.000 4.004 377 R HA 0.066 4.406 4.340 -0.000 0.000 0.094 377 R C 1.108 177.424 176.300 0.026 0.000 0.751 377 R CA 0.475 56.611 56.100 0.059 0.000 0.578 377 R CB -0.042 30.314 30.300 0.093 0.000 0.697 377 R HN 0.382 nan 8.270 nan 0.000 0.350 378 T N -0.137 114.444 114.554 0.045 0.000 12.844 378 T HA -0.375 3.975 4.350 -0.000 0.000 0.417 378 T C 0.734 175.437 174.700 0.005 0.000 1.443 378 T CA 1.947 64.062 62.100 0.024 0.000 2.363 378 T CB -1.407 67.467 68.868 0.010 0.000 2.817 378 T HN 0.702 nan 8.240 nan 0.000 0.709 379 S N -1.529 114.166 115.700 -0.007 0.000 2.711 379 S HA 0.470 4.940 4.470 -0.000 0.000 0.282 379 S C -0.448 174.142 174.600 -0.017 0.000 1.196 379 S CA 0.269 58.463 58.200 -0.009 0.000 1.192 379 S CB -0.015 63.183 63.200 -0.003 0.000 1.254 379 S HN 0.754 nan 8.310 nan 0.000 0.439 380 R N 1.034 121.528 120.500 -0.010 0.000 2.243 380 R HA 0.272 4.612 4.340 -0.000 0.000 0.193 380 R C 1.966 178.266 176.300 0.000 0.000 0.933 380 R CA 0.998 57.092 56.100 -0.010 0.000 1.105 380 R CB -1.036 29.259 30.300 -0.009 0.000 1.169 380 R HN 0.804 nan 8.270 nan 0.000 0.599 381 E N 1.552 121.755 120.200 0.005 0.000 2.086 381 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 381 E C 1.560 178.171 176.600 0.019 0.000 0.975 381 E CA 0.906 57.314 56.400 0.013 0.000 0.813 381 E CB -0.054 29.654 29.700 0.013 0.000 0.768 381 E HN 0.337 nan 8.360 nan 0.000 0.457 382 E N 1.472 121.680 120.200 0.013 0.000 2.048 382 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 382 E C 2.431 179.043 176.600 0.020 0.000 1.021 382 E CA 1.470 57.880 56.400 0.015 0.000 0.825 382 E CB -0.150 29.554 29.700 0.005 0.000 0.756 382 E HN 0.150 nan 8.360 nan 0.000 0.454 383 R N 0.473 120.979 120.500 0.010 0.000 2.148 383 R HA -0.256 4.084 4.340 -0.000 0.000 0.230 383 R C 2.254 178.575 176.300 0.035 0.000 1.120 383 R CA 2.479 58.584 56.100 0.010 0.000 0.902 383 R CB -0.484 29.812 30.300 -0.005 0.000 0.839 383 R HN 0.327 nan 8.270 nan 0.000 0.431 384 E N 0.125 120.345 120.200 0.033 0.000 2.095 384 E HA -0.314 4.036 4.350 -0.000 0.000 0.212 384 E C 1.984 178.628 176.600 0.073 0.000 1.044 384 E CA 1.856 58.285 56.400 0.048 0.000 0.857 384 E CB -0.419 29.302 29.700 0.035 0.000 0.764 384 E HN 0.496 nan 8.360 nan 0.000 0.462 385 E N 0.996 121.237 120.200 0.068 0.000 2.095 385 E HA -0.287 4.063 4.350 -0.000 0.000 0.212 385 E C 2.163 178.857 176.600 0.156 0.000 1.044 385 E CA 1.910 58.365 56.400 0.091 0.000 0.857 385 E CB -0.300 29.444 29.700 0.073 0.000 0.764 385 E HN 0.310 nan 8.360 nan 0.000 0.462 386 I N 0.976 121.642 120.570 0.161 0.000 2.151 386 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 386 I C 2.649 178.986 176.117 0.367 0.000 1.080 386 I CA 1.175 62.638 61.300 0.271 0.000 1.339 386 I CB -0.417 37.642 38.000 0.098 0.000 1.039 386 I HN 0.239 nan 8.210 nan 0.000 0.409 387 L N 0.137 121.490 121.223 0.217 0.000 2.191 387 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 387 L C 2.519 179.510 176.870 0.200 0.000 1.103 387 L CA 1.096 56.071 54.840 0.226 0.000 0.769 387 L CB -0.646 41.499 42.059 0.144 0.000 0.908 387 L HN 0.265 nan 8.230 nan 0.000 0.438 388 E N 0.923 121.206 120.200 0.138 0.000 2.107 388 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 388 E C 2.145 178.754 176.600 0.013 0.000 0.982 388 E CA 1.283 57.724 56.400 0.068 0.000 0.809 388 E CB -0.284 29.448 29.700 0.054 0.000 0.756 388 E HN 0.282 nan 8.360 nan 0.000 0.459 389 G N -0.059 108.768 108.800 0.045 0.000 2.418 389 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 389 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 389 G C 1.631 176.170 174.900 -0.602 0.000 1.158 389 G CA 0.688 45.656 45.100 -0.221 0.000 0.771 389 G HN 0.391 nan 8.290 nan 0.000 0.545 390 F N 2.171 121.788 119.950 -0.555 0.000 2.046 390 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 390 F C 2.914 178.565 175.800 -0.248 0.000 1.123 390 F CA 1.782 59.541 58.000 -0.401 0.000 1.199 390 F CB 0.049 39.053 39.000 0.008 0.000 0.972 390 F HN 0.199 nan 8.300 nan 0.000 0.474 391 R N 0.228 120.639 120.500 -0.148 0.000 2.357 391 R HA -0.059 4.281 4.340 -0.000 0.000 0.202 391 R C 0.325 176.502 176.300 -0.205 0.000 1.047 391 R CA 1.512 57.475 56.100 -0.228 0.000 1.034 391 R CB -0.940 29.306 30.300 -0.090 0.000 0.875 391 R HN 0.362 nan 8.270 nan 0.000 0.473 392 T N -3.937 110.487 114.554 -0.216 0.000 3.337 392 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 392 T C 0.726 175.314 174.700 -0.187 0.000 0.998 392 T CA -0.220 61.779 62.100 -0.168 0.000 0.948 392 T CB 0.966 69.766 68.868 -0.113 0.000 1.170 392 T HN 0.471 nan 8.240 nan 0.000 0.508 393 G N 2.637 111.287 108.800 -0.250 0.000 2.578 393 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.232 393 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.232 393 G C 0.425 175.147 174.900 -0.297 0.000 1.176 393 G CA 0.271 45.248 45.100 -0.205 0.000 0.968 393 G HN 0.556 nan 8.290 nan 0.000 0.583 394 R N -1.635 118.767 120.500 -0.163 0.000 1.227 394 R HA -0.296 4.044 4.340 -0.000 0.000 0.022 394 R C 0.817 177.153 176.300 0.061 0.000 0.961 394 R CA 2.724 58.770 56.100 -0.089 0.000 1.953 394 R CB -1.982 28.159 30.300 -0.267 0.000 0.169 394 R HN 1.501 nan 8.270 nan 0.000 0.722 395 F N -0.326 119.692 119.950 0.115 0.000 2.578 395 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 395 F C 0.556 176.496 175.800 0.234 0.000 1.094 395 F CA -1.333 56.754 58.000 0.146 0.000 0.923 395 F CB 1.269 40.350 39.000 0.135 0.000 1.230 395 F HN -0.108 nan 8.300 nan 0.000 0.450 396 R N 1.381 122.082 120.500 0.335 0.000 2.515 396 R HA 0.729 5.069 4.340 -0.000 0.000 0.294 396 R C -0.567 176.046 176.300 0.522 0.000 1.021 396 R CA -0.088 56.196 56.100 0.307 0.000 1.081 396 R CB 0.347 30.734 30.300 0.146 0.000 1.263 396 R HN 0.782 nan 8.270 nan 0.000 0.557 397 A N 1.348 124.518 122.820 0.583 0.000 2.586 397 A HA 0.670 4.990 4.320 -0.000 0.000 0.291 397 A C -1.359 176.222 177.584 -0.006 0.000 1.062 397 A CA -0.894 51.308 52.037 0.274 0.000 0.666 397 A CB 1.386 20.467 19.000 0.135 0.000 1.281 397 A HN 0.292 nan 8.150 nan 0.000 0.421 398 I N -1.783 118.647 120.570 -0.234 0.000 2.842 398 I HA 0.778 4.948 4.170 -0.000 0.000 0.297 398 I C -1.423 174.573 176.117 -0.202 0.000 1.380 398 I CA -1.096 60.039 61.300 -0.276 0.000 1.018 398 I CB 1.663 39.383 38.000 -0.467 0.000 1.311 398 I HN 0.747 nan 8.210 nan 0.000 0.439 399 V N 3.547 123.358 119.914 -0.170 0.000 2.513 399 V HA 0.824 4.944 4.120 -0.000 0.000 0.299 399 V C -0.516 175.468 176.094 -0.184 0.000 1.035 399 V CA 0.191 62.395 62.300 -0.160 0.000 0.889 399 V CB 1.829 33.565 31.823 -0.145 0.000 0.988 399 V HN 0.973 nan 8.190 nan 0.000 0.440 400 S N 3.202 118.776 115.700 -0.210 0.000 2.572 400 S HA 0.396 4.866 4.470 -0.000 0.000 0.274 400 S C 0.678 175.021 174.600 -0.428 0.000 1.150 400 S CA 0.057 58.124 58.200 -0.222 0.000 0.944 400 S CB 1.907 65.052 63.200 -0.091 0.000 1.071 400 S HN 1.388 nan 8.310 nan 0.000 0.479 401 S N 3.528 118.995 115.700 -0.389 0.000 2.425 401 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 401 S C 0.762 175.192 174.600 -0.284 0.000 1.024 401 S CA 0.120 58.008 58.200 -0.519 0.000 0.951 401 S CB -0.600 62.385 63.200 -0.358 0.000 0.796 401 S HN 0.912 nan 8.310 nan 0.000 0.498 402 Q N 1.260 121.082 119.800 0.037 0.000 2.312 402 Q HA 0.647 4.987 4.340 -0.000 0.000 0.236 402 Q C 0.021 176.221 176.000 0.334 0.000 0.965 402 Q CA -0.880 55.101 55.803 0.297 0.000 0.894 402 Q CB 1.057 29.897 28.738 0.171 0.000 1.225 402 Q HN 0.090 nan 8.270 nan 0.000 0.478 403 V N 2.610 122.719 119.914 0.325 0.000 3.032 403 V HA -0.086 4.034 4.120 -0.000 0.000 0.307 403 V C 0.416 176.590 176.094 0.132 0.000 1.097 403 V CA 0.214 62.640 62.300 0.211 0.000 1.191 403 V CB 0.356 32.257 31.823 0.130 0.000 0.964 403 V HN 0.846 nan 8.190 nan 0.000 0.494 404 L N 4.136 125.405 121.223 0.076 0.000 2.817 404 L HA 0.241 4.581 4.340 -0.000 0.000 0.248 404 L C 1.584 178.472 176.870 0.031 0.000 1.133 404 L CA 0.920 55.794 54.840 0.055 0.000 0.935 404 L CB -0.721 41.375 42.059 0.061 0.000 1.266 404 L HN 0.912 nan 8.230 nan 0.000 0.535 405 D N 0.214 120.624 120.400 0.018 0.000 2.149 405 D HA -0.118 4.522 4.640 -0.000 0.000 0.206 405 D C 0.582 176.892 176.300 0.016 0.000 0.967 405 D CA 0.224 54.231 54.000 0.011 0.000 0.848 405 D CB -0.305 40.494 40.800 -0.002 0.000 0.998 405 D HN 0.181 nan 8.370 nan 0.000 0.474 406 E N 0.687 120.901 120.200 0.023 0.000 2.491 406 E HA 0.253 4.603 4.350 -0.000 0.000 0.250 406 E C 1.268 177.879 176.600 0.018 0.000 1.061 406 E CA 0.440 56.854 56.400 0.023 0.000 0.942 406 E CB 0.308 30.029 29.700 0.034 0.000 0.957 406 E HN 0.464 nan 8.360 nan 0.000 0.480 407 G N 4.567 113.376 108.800 0.014 0.000 4.300 407 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.222 407 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.222 407 G C 0.620 175.527 174.900 0.012 0.000 1.344 407 G CA 0.341 45.447 45.100 0.011 0.000 1.014 407 G HN 0.605 nan 8.290 nan 0.000 0.641 408 I N 2.202 122.781 120.570 0.014 0.000 3.017 408 I HA 0.004 4.174 4.170 -0.000 0.000 0.310 408 I C 1.242 177.373 176.117 0.024 0.000 1.220 408 I CA 1.123 62.435 61.300 0.020 0.000 1.450 408 I CB 0.309 38.324 38.000 0.024 0.000 1.317 408 I HN 0.331 nan 8.210 nan 0.000 0.570 409 D N 3.259 123.677 120.400 0.030 0.000 2.338 409 D HA 0.138 4.778 4.640 -0.000 0.000 0.224 409 D C -0.270 176.058 176.300 0.046 0.000 0.967 409 D CA 0.564 54.583 54.000 0.031 0.000 0.896 409 D CB 0.241 41.057 40.800 0.027 0.000 1.028 409 D HN 0.264 nan 8.370 nan 0.000 0.493 410 V N 1.373 121.330 119.914 0.070 0.000 3.619 410 V HA -0.184 3.936 4.120 -0.000 0.000 0.515 410 V C -2.256 173.912 176.094 0.124 0.000 0.682 410 V CA -0.551 61.819 62.300 0.116 0.000 2.068 410 V CB -0.652 31.232 31.823 0.101 0.000 2.485 410 V HN 0.089 nan 8.190 nan 0.000 0.512 411 P HA 0.281 nan 4.420 nan 0.000 0.274 411 P C -0.594 176.735 177.300 0.048 0.000 1.260 411 P CA -0.387 62.761 63.100 0.078 0.000 0.793 411 P CB 0.345 32.052 31.700 0.011 0.000 1.048 412 D N -0.102 120.276 120.400 -0.036 0.000 2.342 412 D HA 0.350 4.990 4.640 -0.000 0.000 0.260 412 D C 0.020 176.290 176.300 -0.050 0.000 1.278 412 D CA 0.289 54.267 54.000 -0.036 0.000 0.910 412 D CB -0.390 40.373 40.800 -0.060 0.000 1.079 412 D HN 0.280 nan 8.370 nan 0.000 0.496 413 A N 2.681 125.524 122.820 0.037 0.000 2.295 413 A HA 0.348 4.668 4.320 -0.000 0.000 0.318 413 A C 0.821 178.434 177.584 0.049 0.000 1.134 413 A CA -0.701 51.388 52.037 0.087 0.000 0.827 413 A CB 0.880 20.027 19.000 0.245 0.000 1.136 413 A HN 0.642 nan 8.150 nan 0.000 0.493 414 N N -0.059 118.673 118.700 0.053 0.000 2.499 414 N HA 0.164 4.904 4.740 -0.000 0.000 0.182 414 N C -0.456 175.084 175.510 0.049 0.000 1.034 414 N CA 0.376 53.452 53.050 0.043 0.000 0.882 414 N CB 0.382 38.891 38.487 0.037 0.000 1.125 414 N HN 0.418 nan 8.380 nan 0.000 0.436 415 V N 0.465 120.402 119.914 0.039 0.000 2.680 415 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 415 V C 0.057 176.188 176.094 0.062 0.000 1.052 415 V CA -0.866 61.433 62.300 -0.001 0.000 0.908 415 V CB 1.466 33.182 31.823 -0.178 0.000 1.001 415 V HN 0.163 nan 8.190 nan 0.000 0.431 416 G N 2.016 110.875 108.800 0.099 0.000 2.524 416 G HA2 0.691 4.651 3.960 -0.000 0.000 0.310 416 G HA3 0.691 4.651 3.960 -0.000 0.000 0.310 416 G C -1.639 173.348 174.900 0.144 0.000 1.279 416 G CA -0.571 44.593 45.100 0.107 0.000 0.974 416 G HN 0.559 nan 8.290 nan 0.000 0.484 417 V N 2.035 122.014 119.914 0.109 0.000 2.709 417 V HA 0.501 4.621 4.120 -0.000 0.000 0.308 417 V C -0.531 175.635 176.094 0.119 0.000 1.062 417 V CA -0.597 61.769 62.300 0.111 0.000 0.901 417 V CB 1.968 33.798 31.823 0.010 0.000 1.003 417 V HN 0.675 nan 8.190 nan 0.000 0.425 418 I N 5.305 125.956 120.570 0.135 0.000 2.437 418 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 418 I C -0.298 175.910 176.117 0.151 0.000 1.028 418 I CA -0.373 61.033 61.300 0.177 0.000 1.142 418 I CB 1.502 39.608 38.000 0.176 0.000 1.266 418 I HN 0.420 nan 8.210 nan 0.000 0.461 419 M N 4.747 124.437 119.600 0.150 0.000 2.618 419 M HA 0.232 4.712 4.480 -0.000 0.000 0.322 419 M C 0.271 176.740 176.300 0.281 0.000 1.471 419 M CA 0.366 55.755 55.300 0.147 0.000 1.450 419 M CB -0.406 32.261 32.600 0.113 0.000 1.444 419 M HN 0.366 nan 8.290 nan 0.000 0.471 420 S N 1.244 117.032 115.700 0.146 0.000 2.681 420 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 420 S C 1.215 175.472 174.600 -0.571 0.000 1.209 420 S CA -0.270 57.960 58.200 0.050 0.000 0.988 420 S CB 1.512 64.721 63.200 0.015 0.000 1.006 420 S HN 0.808 nan 8.310 nan 0.000 0.558 421 G N 0.389 108.409 108.800 -1.301 0.000 2.618 421 G HA2 0.067 4.027 3.960 -0.000 0.000 0.222 421 G HA3 0.067 4.027 3.960 -0.000 0.000 0.222 421 G C 1.059 175.585 174.900 -0.622 0.000 1.520 421 G CA 0.485 44.607 45.100 -1.631 0.000 0.930 421 G HN 0.604 nan 8.290 nan 0.000 0.547 422 S N -0.776 114.672 115.700 -0.420 0.000 2.540 422 S HA 0.446 4.916 4.470 -0.000 0.000 0.222 422 S C 0.671 175.207 174.600 -0.106 0.000 1.008 422 S CA 0.633 58.698 58.200 -0.225 0.000 0.939 422 S CB 0.108 63.202 63.200 -0.177 0.000 0.865 422 S HN 0.729 nan 8.310 nan 0.000 0.499 423 G N 0.220 108.969 108.800 -0.084 0.000 2.658 423 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 423 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 423 G C -1.145 173.780 174.900 0.041 0.000 1.320 423 G CA -0.470 44.637 45.100 0.011 0.000 0.933 423 G HN 0.158 nan 8.290 nan 0.000 0.476 424 S N -0.720 115.024 115.700 0.072 0.000 2.548 424 S HA 0.489 4.959 4.470 -0.000 0.000 0.277 424 S C 0.716 175.363 174.600 0.080 0.000 1.315 424 S CA 0.117 58.361 58.200 0.072 0.000 1.050 424 S CB 0.681 63.926 63.200 0.075 0.000 0.918 424 S HN 1.377 nan 8.310 nan 0.000 0.497 425 A N 5.449 128.335 122.820 0.110 0.000 3.094 425 A HA 0.385 4.705 4.320 -0.000 0.000 0.288 425 A C 1.308 178.915 177.584 0.040 0.000 1.519 425 A CA -0.550 51.553 52.037 0.110 0.000 1.227 425 A CB -0.218 18.994 19.000 0.353 0.000 1.175 425 A HN 0.957 nan 8.150 nan 0.000 0.568 426 R N 0.791 121.292 120.500 0.001 0.000 2.162 426 R HA -0.241 4.098 4.340 -0.000 0.000 0.245 426 R C 1.975 178.259 176.300 -0.027 0.000 1.129 426 R CA 2.536 58.633 56.100 -0.005 0.000 0.940 426 R CB -0.359 29.935 30.300 -0.010 0.000 0.875 426 R HN 0.857 nan 8.270 nan 0.000 0.437 427 E N -0.841 119.296 120.200 -0.106 0.000 2.012 427 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 427 E C 1.967 178.549 176.600 -0.030 0.000 1.007 427 E CA 1.747 58.076 56.400 -0.118 0.000 0.816 427 E CB -0.371 29.183 29.700 -0.243 0.000 0.762 427 E HN 0.534 nan 8.360 nan 0.000 0.451 428 Y N 0.664 120.927 120.300 -0.061 0.000 2.132 428 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 428 Y C 2.518 178.344 175.900 -0.124 0.000 1.193 428 Y CA 1.005 59.011 58.100 -0.157 0.000 1.157 428 Y CB -0.298 38.068 38.460 -0.156 0.000 0.966 428 Y HN 0.180 nan 8.280 nan 0.000 0.511 429 I N 0.061 120.702 120.570 0.119 0.000 2.118 429 I HA -0.387 3.783 4.170 -0.000 0.000 0.241 429 I C 2.420 178.572 176.117 0.059 0.000 1.070 429 I CA 1.583 62.932 61.300 0.080 0.000 1.327 429 I CB -0.610 37.434 38.000 0.074 0.000 1.034 429 I HN 0.384 nan 8.210 nan 0.000 0.405 430 Q N 0.340 120.165 119.800 0.042 0.000 2.050 430 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 430 Q C 2.424 178.421 176.000 -0.005 0.000 0.980 430 Q CA 1.425 57.242 55.803 0.023 0.000 0.840 430 Q CB -0.158 28.589 28.738 0.014 0.000 0.898 430 Q HN 0.433 nan 8.270 nan 0.000 0.424 431 R N 0.468 120.965 120.500 -0.005 0.000 2.094 431 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 431 R C 2.349 178.616 176.300 -0.055 0.000 1.137 431 R CA 1.376 57.459 56.100 -0.028 0.000 0.943 431 R CB -0.443 29.843 30.300 -0.024 0.000 0.850 431 R HN 0.252 nan 8.270 nan 0.000 0.433 432 L N -0.400 120.783 121.223 -0.067 0.000 2.017 432 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 432 L C 2.302 179.139 176.870 -0.054 0.000 1.073 432 L CA 1.576 56.378 54.840 -0.063 0.000 0.745 432 L CB -0.618 41.410 42.059 -0.052 0.000 0.894 432 L HN 0.414 nan 8.230 nan 0.000 0.432 433 G N -1.038 107.731 108.800 -0.052 0.000 2.498 433 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 433 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 433 G C 1.682 176.434 174.900 -0.247 0.000 1.119 433 G CA 0.118 45.109 45.100 -0.183 0.000 0.766 433 G HN 0.171 nan 8.290 nan 0.000 0.552 434 R N -0.103 120.317 120.500 -0.134 0.000 2.127 434 R HA 0.189 4.529 4.340 -0.000 0.000 0.217 434 R C 2.492 178.735 176.300 -0.096 0.000 1.074 434 R CA 0.370 56.401 56.100 -0.114 0.000 0.991 434 R CB -0.298 29.961 30.300 -0.067 0.000 0.895 434 R HN 0.482 nan 8.270 nan 0.000 0.450 435 I N 0.816 121.342 120.570 -0.074 0.000 2.406 435 I HA -0.120 4.050 4.170 -0.000 0.000 0.249 435 I C 1.093 177.187 176.117 -0.038 0.000 1.122 435 I CA 0.249 61.524 61.300 -0.041 0.000 1.431 435 I CB -0.194 37.796 38.000 -0.017 0.000 1.087 435 I HN -0.056 nan 8.210 nan 0.000 0.424 436 L N 0.974 122.160 121.223 -0.063 0.000 2.473 436 L HA -0.009 4.330 4.340 -0.000 0.000 0.280 436 L C 0.504 177.338 176.870 -0.061 0.000 1.266 436 L CA 0.497 55.309 54.840 -0.047 0.000 0.824 436 L CB 0.013 42.027 42.059 -0.077 0.000 1.091 436 L HN 0.222 nan 8.230 nan 0.000 0.534 437 R N 1.718 122.197 120.500 -0.034 0.000 2.533 437 R HA 0.360 4.700 4.340 -0.000 0.000 0.288 437 R C -2.644 173.646 176.300 -0.018 0.000 1.039 437 R CA -1.581 54.498 56.100 -0.036 0.000 0.909 437 R CB 1.851 32.132 30.300 -0.031 0.000 1.195 437 R HN 0.236 nan 8.270 nan 0.000 0.438 438 P HA -0.043 nan 4.420 nan 0.000 0.264 438 P C -0.500 176.808 177.300 0.012 0.000 1.183 438 P CA 0.178 63.288 63.100 0.016 0.000 0.763 438 P CB 0.831 32.545 31.700 0.024 0.000 0.807 439 S N 3.093 118.809 115.700 0.027 0.000 2.589 439 S HA -0.036 4.434 4.470 -0.000 0.000 0.256 439 S C 1.324 175.930 174.600 0.010 0.000 1.383 439 S CA -0.078 58.133 58.200 0.019 0.000 0.983 439 S CB 0.303 63.523 63.200 0.035 0.000 0.908 439 S HN 0.406 nan 8.310 nan 0.000 0.572 440 K N 1.224 121.625 120.400 0.001 0.000 1.965 440 K HA 0.042 4.362 4.320 -0.000 0.000 0.214 440 K C 1.280 177.887 176.600 0.011 0.000 1.046 440 K CA 1.232 57.517 56.287 -0.003 0.000 0.944 440 K CB -0.967 31.527 32.500 -0.010 0.000 0.726 440 K HN 0.741 nan 8.250 nan 0.000 0.441 441 G N -0.269 108.540 108.800 0.015 0.000 2.437 441 G HA2 0.294 4.254 3.960 -0.000 0.000 0.319 441 G HA3 0.294 4.254 3.960 -0.000 0.000 0.319 441 G C -0.436 174.481 174.900 0.029 0.000 1.158 441 G CA -0.247 44.866 45.100 0.021 0.000 0.899 441 G HN 0.338 nan 8.290 nan 0.000 0.502 442 K N -0.654 119.765 120.400 0.032 0.000 4.018 442 K HA -0.251 4.069 4.320 -0.000 0.000 0.416 442 K C 0.797 177.425 176.600 0.046 0.000 0.464 442 K CA 1.647 57.956 56.287 0.037 0.000 1.816 442 K CB -1.011 31.512 32.500 0.040 0.000 0.928 442 K HN 0.645 nan 8.250 nan 0.000 0.497 443 K N 1.201 121.629 120.400 0.047 0.000 3.077 443 K HA -0.238 4.082 4.320 -0.000 0.000 0.264 443 K C -0.383 176.254 176.600 0.062 0.000 1.008 443 K CA 1.564 57.883 56.287 0.053 0.000 0.740 443 K CB -1.391 31.152 32.500 0.073 0.000 1.273 443 K HN 0.500 nan 8.250 nan 0.000 0.477 444 E N -0.154 120.085 120.200 0.065 0.000 2.961 444 E HA 0.765 5.115 4.350 -0.000 0.000 0.254 444 E C -0.189 176.473 176.600 0.104 0.000 1.192 444 E CA -0.644 55.806 56.400 0.084 0.000 1.069 444 E CB 1.148 30.893 29.700 0.074 0.000 1.338 444 E HN 0.332 nan 8.360 nan 0.000 0.596 445 A N -0.119 122.788 122.820 0.144 0.000 2.586 445 A HA 0.488 4.808 4.320 -0.000 0.000 0.296 445 A C -1.718 175.980 177.584 0.191 0.000 1.040 445 A CA -0.633 51.515 52.037 0.186 0.000 0.701 445 A CB 1.109 20.246 19.000 0.227 0.000 1.277 445 A HN 0.210 nan 8.150 nan 0.000 0.413 446 V N 1.435 121.414 119.914 0.108 0.000 2.808 446 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 446 V C -0.777 175.286 176.094 -0.052 0.000 1.099 446 V CA -0.421 61.831 62.300 -0.080 0.000 0.920 446 V CB 1.859 33.590 31.823 -0.153 0.000 1.014 446 V HN 1.025 nan 8.190 nan 0.000 0.425 447 L N 4.481 125.597 121.223 -0.178 0.000 2.376 447 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 447 L C -1.579 175.162 176.870 -0.215 0.000 0.987 447 L CA -0.258 54.556 54.840 -0.043 0.000 0.828 447 L CB 1.512 43.657 42.059 0.144 0.000 1.249 447 L HN 0.617 nan 8.230 nan 0.000 0.409 448 Y N 2.791 123.071 120.300 -0.032 0.000 2.457 448 Y HA 0.519 5.069 4.550 -0.000 0.000 0.333 448 Y C -0.044 175.834 175.900 -0.037 0.000 1.119 448 Y CA -0.588 57.483 58.100 -0.049 0.000 1.143 448 Y CB 1.660 40.092 38.460 -0.047 0.000 1.230 448 Y HN 0.472 nan 8.280 nan 0.000 0.469 449 E N 3.368 123.623 120.200 0.090 0.000 2.502 449 E HA 0.318 4.668 4.350 -0.000 0.000 0.261 449 E C -1.785 174.789 176.600 -0.042 0.000 0.974 449 E CA -0.317 56.101 56.400 0.030 0.000 0.795 449 E CB 0.685 30.380 29.700 -0.008 0.000 1.385 449 E HN 0.653 nan 8.360 nan 0.000 0.400 450 L N 5.467 126.682 121.223 -0.013 0.000 2.367 450 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 450 L C 0.053 176.875 176.870 -0.080 0.000 1.129 450 L CA -0.140 54.665 54.840 -0.058 0.000 0.839 450 L CB 0.415 42.456 42.059 -0.030 0.000 1.133 450 L HN 0.493 nan 8.230 nan 0.000 0.453 451 I N 1.940 122.443 120.570 -0.111 0.000 2.500 451 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 451 I C 0.112 176.219 176.117 -0.016 0.000 1.063 451 I CA -0.250 61.006 61.300 -0.072 0.000 1.062 451 I CB 2.010 39.999 38.000 -0.018 0.000 1.223 451 I HN 0.515 nan 8.210 nan 0.000 0.435 452 S N 5.322 120.962 115.700 -0.101 0.000 2.563 452 S HA 0.342 4.812 4.470 -0.000 0.000 0.284 452 S C 0.428 174.986 174.600 -0.070 0.000 1.331 452 S CA 0.190 58.324 58.200 -0.109 0.000 1.047 452 S CB 1.064 64.138 63.200 -0.211 0.000 0.859 452 S HN 0.772 nan 8.310 nan 0.000 0.514 453 R N 1.139 121.600 120.500 -0.065 0.000 3.201 453 R HA 0.399 4.739 4.340 -0.000 0.000 0.091 453 R C 0.598 176.843 176.300 -0.093 0.000 0.511 453 R CA 0.357 56.414 56.100 -0.071 0.000 0.329 453 R CB -0.637 29.672 30.300 0.015 0.000 0.342 453 R HN 0.976 nan 8.270 nan 0.000 0.321 454 G N 0.000 108.761 108.800 -0.065 0.000 5.446 454 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 454 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 454 G CA 0.000 45.064 45.100 -0.061 0.000 0.502 454 G HN 0.000 nan 8.290 nan 0.000 0.925