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 3en4_1_A DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPXXMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGSLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGX DATA SEQUENCE XXXXXXXXXX XXXXXXFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.347 176.300 0.079 0.000 2.045 258 D CA 0.000 54.084 54.000 0.139 0.000 0.868 258 D CB 0.000 40.972 40.800 0.287 0.000 0.688 259 A N -1.082 121.725 122.820 -0.022 0.000 2.167 259 A HA 0.275 4.401 4.320 -0.324 0.000 0.214 259 A C 1.542 179.049 177.584 -0.128 0.000 1.151 259 A CA 1.234 53.196 52.037 -0.126 0.000 0.735 259 A CB -0.757 18.093 19.000 -0.251 0.000 0.802 259 A HN 0.762 nan 8.150 nan 0.000 0.467 260 W N 0.313 121.635 121.300 0.037 0.000 2.467 260 W HA 0.099 4.569 4.660 -0.316 0.000 0.275 260 W C 0.898 177.431 176.519 0.023 0.000 1.239 260 W CA 0.454 57.817 57.345 0.030 0.000 1.266 260 W CB 0.011 29.476 29.460 0.009 0.000 1.112 260 W HN 0.230 nan 8.180 nan 0.000 0.576 261 E N 1.714 122.053 120.200 0.231 0.000 2.480 261 E HA 0.088 4.244 4.350 -0.324 0.000 0.258 261 E C -0.074 176.604 176.600 0.130 0.000 0.984 261 E CA 0.216 56.706 56.400 0.151 0.000 0.930 261 E CB -0.037 29.732 29.700 0.115 0.000 0.936 261 E HN 0.224 nan 8.360 nan 0.000 0.466 262 I N 1.175 121.809 120.570 0.106 0.000 2.910 262 I HA 0.710 4.686 4.170 -0.324 0.000 0.310 262 I C -2.298 173.867 176.117 0.081 0.000 1.043 262 I CA -2.951 58.426 61.300 0.128 0.000 1.053 262 I CB 1.938 40.039 38.000 0.168 0.000 1.242 262 I HN 0.285 nan 8.210 nan 0.000 0.452 263 P HA 0.398 nan 4.420 nan 0.000 0.279 263 P C -0.162 177.140 177.300 0.004 0.000 1.239 263 P CA -0.522 62.604 63.100 0.043 0.000 0.789 263 P CB 0.947 32.674 31.700 0.046 0.000 0.933 264 R N 1.861 122.337 120.500 -0.040 0.000 2.127 264 R HA -0.146 3.999 4.340 -0.324 0.000 0.238 264 R C 1.744 177.975 176.300 -0.116 0.000 1.134 264 R CA 1.266 57.292 56.100 -0.124 0.000 0.975 264 R CB -0.146 30.083 30.300 -0.119 0.000 0.865 264 R HN 0.634 nan 8.270 nan 0.000 0.447 265 E N 0.706 120.874 120.200 -0.052 0.000 2.427 265 E HA -0.078 4.077 4.350 -0.324 0.000 0.196 265 E C 1.100 177.695 176.600 -0.008 0.000 1.028 265 E CA 1.180 57.557 56.400 -0.039 0.000 0.864 265 E CB 0.066 29.752 29.700 -0.024 0.000 0.813 265 E HN 0.250 nan 8.360 nan 0.000 0.514 266 S N 0.368 116.088 115.700 0.033 0.000 2.603 266 S HA 0.160 4.436 4.470 -0.324 0.000 0.220 266 S C 0.871 175.568 174.600 0.161 0.000 0.967 266 S CA -0.281 57.985 58.200 0.110 0.000 0.920 266 S CB -0.227 63.093 63.200 0.201 0.000 0.773 266 S HN 0.153 nan 8.310 nan 0.000 0.529 267 L N 1.673 122.919 121.223 0.038 0.000 2.341 267 L HA 0.734 4.880 4.340 -0.324 0.000 0.278 267 L C 0.239 177.080 176.870 -0.048 0.000 1.005 267 L CA -0.647 54.193 54.840 -0.000 0.000 0.818 267 L CB 1.953 43.925 42.059 -0.144 0.000 1.259 267 L HN 0.288 nan 8.230 nan 0.000 0.418 268 R N 3.680 124.175 120.500 -0.008 0.000 2.451 268 R HA 0.636 4.782 4.340 -0.324 0.000 0.307 268 R C -1.390 174.902 176.300 -0.014 0.000 0.965 268 R CA -0.634 55.448 56.100 -0.030 0.000 0.865 268 R CB 1.150 31.450 30.300 -0.001 0.000 1.174 268 R HN 0.450 nan 8.270 nan 0.000 0.455 269 L N 2.691 123.862 121.223 -0.086 0.000 2.283 269 L HA 0.334 4.480 4.340 -0.324 0.000 0.287 269 L C 1.021 177.960 176.870 0.114 0.000 1.073 269 L CA 0.152 54.960 54.840 -0.054 0.000 0.822 269 L CB 1.402 43.133 42.059 -0.546 0.000 1.186 269 L HN 0.911 nan 8.230 nan 0.000 0.436 270 E N 1.693 122.063 120.200 0.283 0.000 2.110 270 E HA 0.165 4.321 4.350 -0.324 0.000 0.193 270 E C -0.418 176.411 176.600 0.381 0.000 0.950 270 E CA 0.453 57.008 56.400 0.258 0.000 0.840 270 E CB 0.585 30.360 29.700 0.125 0.000 0.809 270 E HN 0.303 nan 8.360 nan 0.000 0.465 271 V N 1.336 121.453 119.914 0.338 0.000 2.577 271 V HA 0.411 4.337 4.120 -0.324 0.000 0.303 271 V C -0.211 175.712 176.094 -0.286 0.000 1.042 271 V CA -0.930 61.401 62.300 0.052 0.000 0.872 271 V CB 1.195 33.020 31.823 0.004 0.000 0.998 271 V HN 0.163 nan 8.190 nan 0.000 0.423 272 K N 3.787 123.607 120.400 -0.966 0.000 2.412 272 K HA 0.532 4.658 4.320 -0.324 0.000 0.281 272 K C 0.312 176.596 176.600 -0.527 0.000 1.027 272 K CA 0.248 55.750 56.287 -1.308 0.000 0.989 272 K CB 0.145 31.883 32.500 -1.270 0.000 0.935 272 K HN 0.745 nan 8.250 nan 0.000 0.475 273 L N 0.699 121.702 121.223 -0.367 0.000 2.537 273 L HA 0.352 4.497 4.340 -0.324 0.000 0.224 273 L C 1.199 177.996 176.870 -0.122 0.000 1.065 273 L CA 0.442 55.195 54.840 -0.145 0.000 0.860 273 L CB 0.909 42.961 42.059 -0.012 0.000 1.086 273 L HN 0.889 nan 8.230 nan 0.000 0.482 274 G N -0.991 107.720 108.800 -0.149 0.000 2.646 274 G HA2 0.620 4.385 3.960 -0.324 0.000 0.291 274 G HA3 0.620 4.385 3.960 -0.324 0.000 0.291 274 G C -1.809 173.042 174.900 -0.081 0.000 1.445 274 G CA 0.220 45.267 45.100 -0.090 0.000 0.814 274 G HN -0.030 nan 8.290 nan 0.000 0.495 275 Q N -1.464 118.306 119.800 -0.049 0.000 2.456 275 Q HA 0.960 5.106 4.340 -0.324 0.000 0.283 275 Q C 0.001 175.993 176.000 -0.014 0.000 1.084 275 Q CA -0.239 55.550 55.803 -0.024 0.000 0.801 275 Q CB 2.160 30.881 28.738 -0.028 0.000 1.434 275 Q HN 2.511 nan 8.270 nan 0.000 0.419 276 G N -2.247 106.550 108.800 -0.005 0.000 2.554 276 G HA2 0.537 4.302 3.960 -0.324 0.000 0.306 276 G HA3 0.537 4.302 3.960 -0.324 0.000 0.306 276 G C 0.632 175.526 174.900 -0.010 0.000 1.320 276 G CA 0.509 45.604 45.100 -0.008 0.000 0.800 276 G HN 1.798 nan 8.290 nan 0.000 0.481 277 C N -0.872 118.420 119.300 -0.013 0.000 2.539 277 C HA 0.623 4.888 4.460 -0.324 0.000 0.271 277 C C 2.028 177.006 174.990 -0.020 0.000 1.412 277 C CA 2.029 61.036 59.018 -0.019 0.000 1.729 277 C CB -2.131 25.596 27.740 -0.022 0.000 1.739 277 C HN 1.096 nan 8.230 nan 0.000 0.570 278 F N -0.774 119.170 119.950 -0.011 0.000 2.711 278 F HA 0.579 4.911 4.527 -0.324 0.000 0.296 278 F C 1.177 176.924 175.800 -0.087 0.000 1.096 278 F CA 0.913 58.900 58.000 -0.022 0.000 1.280 278 F CB -0.428 38.613 39.000 0.068 0.000 1.060 278 F HN 0.918 nan 8.300 nan 0.000 0.608 279 G N -0.375 108.398 108.800 -0.045 0.000 2.455 279 G HA2 0.450 4.216 3.960 -0.324 0.000 0.223 279 G HA3 0.450 4.216 3.960 -0.324 0.000 0.223 279 G C -1.500 173.413 174.900 0.022 0.000 1.226 279 G CA 0.054 45.119 45.100 -0.058 0.000 0.948 279 G HN 0.860 nan 8.290 nan 0.000 0.478 280 E N -1.496 118.747 120.200 0.072 0.000 2.429 280 E HA 0.676 4.832 4.350 -0.324 0.000 0.276 280 E C -1.649 175.071 176.600 0.201 0.000 0.953 280 E CA -1.071 55.406 56.400 0.128 0.000 0.787 280 E CB 2.777 32.587 29.700 0.183 0.000 1.307 280 E HN 0.472 nan 8.360 nan 0.000 0.458 281 V N 1.252 121.241 119.914 0.124 0.000 2.409 281 V HA 0.357 4.283 4.120 -0.324 0.000 0.291 281 V C -1.344 174.806 176.094 0.093 0.000 1.020 281 V CA -0.613 61.784 62.300 0.162 0.000 0.848 281 V CB 0.554 32.432 31.823 0.091 0.000 0.990 281 V HN 0.596 nan 8.190 nan 0.000 0.430 282 W N 3.777 125.123 121.300 0.077 0.000 2.627 282 W HA 0.658 5.123 4.660 -0.326 0.000 0.339 282 W C 0.181 176.738 176.519 0.064 0.000 1.058 282 W CA -0.754 56.632 57.345 0.069 0.000 1.223 282 W CB 1.716 31.219 29.460 0.072 0.000 1.389 282 W HN 0.338 nan 8.180 nan 0.000 0.541 283 M N 2.783 122.517 119.600 0.224 0.000 2.211 283 M HA 0.588 4.873 4.480 -0.324 0.000 0.356 283 M C 0.237 176.602 176.300 0.107 0.000 1.216 283 M CA 0.560 55.886 55.300 0.043 0.000 1.134 283 M CB 0.352 32.863 32.600 -0.149 0.000 1.564 283 M HN 0.673 nan 8.290 nan 0.000 0.463 284 G N 2.520 111.340 108.800 0.034 0.000 2.706 284 G HA2 0.605 4.371 3.960 -0.324 0.000 0.307 284 G HA3 0.605 4.371 3.960 -0.324 0.000 0.307 284 G C -1.687 173.249 174.900 0.059 0.000 1.307 284 G CA -0.426 44.718 45.100 0.073 0.000 0.790 284 G HN 0.565 nan 8.290 nan 0.000 0.503 285 T N -0.344 114.264 114.554 0.091 0.000 2.907 285 T HA 0.554 4.710 4.350 -0.324 0.000 0.292 285 T C -1.922 172.913 174.700 0.226 0.000 1.043 285 T CA -0.187 61.990 62.100 0.128 0.000 1.003 285 T CB 2.221 71.134 68.868 0.074 0.000 1.084 285 T HN 0.579 nan 8.240 nan 0.000 0.483 286 W N 2.690 124.006 121.300 0.027 0.000 2.715 286 W HA 0.441 4.908 4.660 -0.321 0.000 0.331 286 W C -0.296 176.224 176.519 0.001 0.000 1.031 286 W CA -1.526 55.833 57.345 0.024 0.000 1.237 286 W CB -0.337 29.163 29.460 0.067 0.000 1.378 286 W HN 0.942 nan 8.180 nan 0.000 0.454 287 N N 4.052 122.716 118.700 -0.059 0.000 2.727 287 N HA -0.201 4.344 4.740 -0.324 0.000 0.249 287 N C 1.062 176.492 175.510 -0.133 0.000 1.048 287 N CA 0.967 53.888 53.050 -0.216 0.000 0.714 287 N CB -0.988 37.183 38.487 -0.527 0.000 0.959 287 N HN 1.165 nan 8.380 nan 0.000 0.544 288 G N -0.944 107.832 108.800 -0.040 0.000 2.244 288 G HA2 -0.405 3.361 3.960 -0.324 0.000 0.274 288 G HA3 -0.405 3.361 3.960 -0.324 0.000 0.274 288 G C 0.806 175.686 174.900 -0.035 0.000 1.002 288 G CA 1.895 46.978 45.100 -0.027 0.000 0.740 288 G HN 0.903 nan 8.290 nan 0.000 0.516 289 T N -5.268 109.257 114.554 -0.048 0.000 3.073 289 T HA 0.359 4.514 4.350 -0.324 0.000 0.264 289 T C 0.508 175.199 174.700 -0.016 0.000 0.893 289 T CA 1.054 63.125 62.100 -0.048 0.000 0.863 289 T CB 0.826 69.636 68.868 -0.097 0.000 1.247 289 T HN 0.540 nan 8.240 nan 0.000 0.546 290 T N 2.399 116.963 114.554 0.017 0.000 2.786 290 T HA 0.585 4.740 4.350 -0.324 0.000 0.283 290 T C -0.546 174.263 174.700 0.182 0.000 0.992 290 T CA -0.642 61.516 62.100 0.097 0.000 0.954 290 T CB 2.393 71.322 68.868 0.102 0.000 0.934 290 T HN 0.266 nan 8.240 nan 0.000 0.440 291 R N 2.485 123.085 120.500 0.166 0.000 2.438 291 R HA 0.533 4.678 4.340 -0.324 0.000 0.287 291 R C -0.443 176.008 176.300 0.252 0.000 1.077 291 R CA -0.267 55.912 56.100 0.131 0.000 1.034 291 R CB 0.196 30.538 30.300 0.071 0.000 0.993 291 R HN 0.608 nan 8.270 nan 0.000 0.459 292 V N 0.375 120.397 119.914 0.179 0.000 3.087 292 V HA 0.796 4.722 4.120 -0.324 0.000 0.306 292 V C -0.851 175.346 176.094 0.171 0.000 1.187 292 V CA -1.183 61.266 62.300 0.249 0.000 0.999 292 V CB 1.724 33.728 31.823 0.301 0.000 1.049 292 V HN 0.889 nan 8.190 nan 0.000 0.431 293 A N 3.427 126.370 122.820 0.206 0.000 2.310 293 A HA 0.936 5.061 4.320 -0.324 0.000 0.299 293 A C -0.483 177.191 177.584 0.149 0.000 1.147 293 A CA -0.629 51.534 52.037 0.210 0.000 0.818 293 A CB 0.466 19.593 19.000 0.211 0.000 1.096 293 A HN 0.977 nan 8.150 nan 0.000 0.495 294 I N 1.303 121.994 120.570 0.201 0.000 2.499 294 I HA 0.383 4.358 4.170 -0.324 0.000 0.288 294 I C -0.192 176.075 176.117 0.249 0.000 1.048 294 I CA -0.428 60.999 61.300 0.213 0.000 1.062 294 I CB 2.173 40.317 38.000 0.241 0.000 1.238 294 I HN 0.666 nan 8.210 nan 0.000 0.426 295 K N 4.428 124.957 120.400 0.214 0.000 2.244 295 K HA 0.608 4.734 4.320 -0.324 0.000 0.260 295 K C -0.520 176.210 176.600 0.217 0.000 0.951 295 K CA -0.420 56.009 56.287 0.238 0.000 0.826 295 K CB 1.583 34.219 32.500 0.228 0.000 1.108 295 K HN 0.742 nan 8.250 nan 0.000 0.433 296 T N -0.819 113.776 114.554 0.069 0.000 2.895 296 T HA 0.596 4.751 4.350 -0.324 0.000 0.283 296 T C -0.145 174.245 174.700 -0.516 0.000 1.014 296 T CA -1.001 60.926 62.100 -0.288 0.000 1.037 296 T CB 1.220 69.905 68.868 -0.305 0.000 1.006 296 T HN 0.386 nan 8.240 nan 0.000 0.468 297 L N 0.844 121.536 121.223 -0.885 0.000 2.259 297 L HA 0.930 5.076 4.340 -0.324 0.000 0.288 297 L C 0.804 177.362 176.870 -0.519 0.000 1.051 297 L CA -1.138 53.066 54.840 -1.060 0.000 0.824 297 L CB -1.456 39.832 42.059 -1.286 0.000 1.206 297 L HN 1.289 nan 8.230 nan 0.000 0.429 298 K N 4.049 124.238 120.400 -0.351 0.000 2.351 298 K HA 0.526 4.652 4.320 -0.324 0.000 0.287 298 K C -1.654 174.839 176.600 -0.178 0.000 1.068 298 K CA -0.784 55.381 56.287 -0.204 0.000 0.998 298 K CB -1.175 31.250 32.500 -0.124 0.000 0.968 298 K HN 0.912 nan 8.250 nan 0.000 0.464 303 S N 1.527 117.236 115.700 0.016 0.000 2.580 303 S HA 0.709 4.984 4.470 -0.324 0.000 0.274 303 S C -1.636 172.992 174.600 0.047 0.000 1.329 303 S CA -0.637 57.573 58.200 0.017 0.000 1.036 303 S CB 0.975 64.185 63.200 0.017 0.000 0.919 303 S HN 0.708 nan 8.310 nan 0.000 0.515 304 P HA 0.014 nan 4.420 nan 0.000 0.215 304 P C 1.682 179.035 177.300 0.089 0.000 1.153 304 P CA 2.005 65.143 63.100 0.063 0.000 0.853 304 P CB -0.223 31.495 31.700 0.029 0.000 0.788 305 E N 0.129 120.361 120.200 0.052 0.000 2.085 305 E HA -0.202 3.953 4.350 -0.324 0.000 0.194 305 E C 2.148 178.771 176.600 0.039 0.000 0.994 305 E CA 1.802 58.225 56.400 0.038 0.000 0.801 305 E CB -1.682 28.032 29.700 0.023 0.000 0.743 305 E HN 0.283 nan 8.360 nan 0.000 0.453 306 A N -0.477 122.373 122.820 0.050 0.000 1.877 306 A HA 0.104 4.230 4.320 -0.324 0.000 0.216 306 A C 2.224 179.846 177.584 0.063 0.000 1.186 306 A CA 1.655 53.718 52.037 0.044 0.000 0.620 306 A CB -0.558 18.468 19.000 0.043 0.000 0.822 306 A HN 0.632 nan 8.150 nan 0.000 0.443 307 F N 0.690 120.615 119.950 -0.042 0.000 2.259 307 F HA -0.005 4.332 4.527 -0.318 0.000 0.298 307 F C 2.357 178.127 175.800 -0.049 0.000 1.088 307 F CA 1.480 59.451 58.000 -0.048 0.000 1.358 307 F CB 0.003 38.971 39.000 -0.053 0.000 1.040 307 F HN 0.179 nan 8.300 nan 0.000 0.505 308 L N -0.151 121.070 121.223 -0.003 0.000 2.395 308 L HA 0.045 4.191 4.340 -0.324 0.000 0.218 308 L C 2.311 179.093 176.870 -0.147 0.000 1.130 308 L CA 1.766 56.549 54.840 -0.095 0.000 0.826 308 L CB -2.458 39.609 42.059 0.013 0.000 0.941 308 L HN 0.433 nan 8.230 nan 0.000 0.451 309 Q N -0.116 119.614 119.800 -0.117 0.000 2.181 309 Q HA -0.303 3.842 4.340 -0.324 0.000 0.205 309 Q C 2.085 177.998 176.000 -0.144 0.000 0.980 309 Q CA 2.004 57.746 55.803 -0.102 0.000 0.862 309 Q CB -0.797 27.902 28.738 -0.064 0.000 0.905 309 Q HN 0.921 nan 8.270 nan 0.000 0.429 310 E N -0.576 119.497 120.200 -0.213 0.000 2.031 310 E HA -0.061 4.095 4.350 -0.324 0.000 0.193 310 E C 2.268 178.721 176.600 -0.245 0.000 0.994 310 E CA 1.090 57.364 56.400 -0.211 0.000 0.800 310 E CB -0.264 29.272 29.700 -0.273 0.000 0.752 310 E HN 0.647 nan 8.360 nan 0.000 0.447 311 A N 0.316 122.962 122.820 -0.289 0.000 2.015 311 A HA -0.185 3.941 4.320 -0.324 0.000 0.219 311 A C 2.308 179.696 177.584 -0.327 0.000 1.163 311 A CA 1.967 53.806 52.037 -0.330 0.000 0.646 311 A CB -1.104 17.707 19.000 -0.316 0.000 0.806 311 A HN 0.469 nan 8.150 nan 0.000 0.448 312 Q N -0.706 118.959 119.800 -0.226 0.000 2.170 312 Q HA -0.034 4.112 4.340 -0.324 0.000 0.203 312 Q C 2.169 178.069 176.000 -0.167 0.000 0.976 312 Q CA 1.961 57.667 55.803 -0.163 0.000 0.858 312 Q CB -1.138 27.546 28.738 -0.091 0.000 0.907 312 Q HN 0.504 nan 8.270 nan 0.000 0.433 313 V N 0.149 119.939 119.914 -0.207 0.000 2.379 313 V HA -0.154 3.771 4.120 -0.324 0.000 0.243 313 V C 2.485 178.342 176.094 -0.395 0.000 1.035 313 V CA 1.691 63.834 62.300 -0.262 0.000 1.035 313 V CB -0.379 31.293 31.823 -0.250 0.000 0.673 313 V HN 0.682 nan 8.190 nan 0.000 0.457 314 M N 0.418 119.752 119.600 -0.444 0.000 2.446 314 M HA -0.121 4.165 4.480 -0.324 0.000 0.263 314 M C 2.356 178.391 176.300 -0.441 0.000 1.066 314 M CA 1.870 56.875 55.300 -0.491 0.000 1.087 314 M CB -0.555 31.778 32.600 -0.444 0.000 1.406 314 M HN 0.431 nan 8.290 nan 0.000 0.459 315 K N 1.149 121.278 120.400 -0.451 0.000 2.097 315 K HA -0.059 4.066 4.320 -0.324 0.000 0.205 315 K C 2.144 178.718 176.600 -0.044 0.000 1.050 315 K CA 1.943 58.014 56.287 -0.361 0.000 0.938 315 K CB -1.274 31.023 32.500 -0.338 0.000 0.718 315 K HN 0.541 nan 8.250 nan 0.000 0.442 316 K N 0.223 120.566 120.400 -0.094 0.000 2.305 316 K HA 0.411 4.536 4.320 -0.324 0.000 0.199 316 K C 0.925 177.515 176.600 -0.017 0.000 1.047 316 K CA 0.768 57.046 56.287 -0.016 0.000 0.976 316 K CB -0.205 32.293 32.500 -0.003 0.000 0.765 316 K HN 0.436 nan 8.250 nan 0.000 0.474 317 L N 1.693 122.849 121.223 -0.111 0.000 2.294 317 L HA 0.595 4.741 4.340 -0.324 0.000 0.283 317 L C 0.189 177.069 176.870 0.016 0.000 1.015 317 L CA -1.058 53.788 54.840 0.010 0.000 0.831 317 L CB 1.854 43.804 42.059 -0.182 0.000 1.217 317 L HN 0.333 nan 8.230 nan 0.000 0.420 318 R N 2.439 122.981 120.500 0.069 0.000 2.439 318 R HA 0.747 4.893 4.340 -0.324 0.000 0.310 318 R C -1.282 174.842 176.300 -0.293 0.000 0.955 318 R CA -0.629 55.439 56.100 -0.053 0.000 0.853 318 R CB 1.360 31.682 30.300 0.037 0.000 1.171 318 R HN 0.763 nan 8.270 nan 0.000 0.449 319 H N 0.999 119.833 119.070 -0.395 0.000 3.121 319 H HA 0.078 4.442 4.556 -0.319 0.000 0.337 319 H C 0.146 175.344 175.328 -0.216 0.000 1.198 319 H CA 0.185 55.947 56.048 -0.478 0.000 1.274 319 H CB 2.113 31.316 29.762 -0.932 0.000 1.954 319 H HN 0.856 nan 8.280 nan 0.000 0.531 320 E N 2.046 121.971 120.200 -0.459 0.000 2.409 320 E HA -0.078 4.078 4.350 -0.324 0.000 0.198 320 E C 0.054 176.679 176.600 0.041 0.000 1.024 320 E CA 0.663 56.963 56.400 -0.167 0.000 0.861 320 E CB 0.263 29.836 29.700 -0.212 0.000 0.788 320 E HN 0.158 nan 8.360 nan 0.000 0.521 321 K N 0.484 121.074 120.400 0.316 0.000 2.399 321 K HA 0.262 4.388 4.320 -0.324 0.000 0.204 321 K C -0.599 176.093 176.600 0.153 0.000 1.023 321 K CA -0.237 56.177 56.287 0.211 0.000 1.127 321 K CB 0.617 33.240 32.500 0.205 0.000 0.856 321 K HN 0.085 nan 8.250 nan 0.000 0.514 322 L N 0.858 122.178 121.223 0.161 0.000 2.341 322 L HA 0.288 4.433 4.340 -0.324 0.000 0.278 322 L C -0.274 176.658 176.870 0.104 0.000 1.005 322 L CA -0.913 54.026 54.840 0.166 0.000 0.818 322 L CB 1.885 44.029 42.059 0.142 0.000 1.259 322 L HN -0.209 nan 8.230 nan 0.000 0.418 323 V N 2.376 122.361 119.914 0.120 0.000 2.617 323 V HA 0.012 3.938 4.120 -0.324 0.000 0.304 323 V C 0.372 176.455 176.094 -0.018 0.000 1.040 323 V CA -0.272 62.048 62.300 0.033 0.000 1.149 323 V CB 0.303 32.142 31.823 0.027 0.000 0.914 323 V HN 0.766 nan 8.190 nan 0.000 0.487 324 Q N 3.790 123.544 119.800 -0.077 0.000 2.279 324 Q HA 0.403 4.548 4.340 -0.324 0.000 0.256 324 Q C -0.761 175.126 176.000 -0.189 0.000 0.937 324 Q CA -0.449 55.311 55.803 -0.072 0.000 0.933 324 Q CB 1.286 30.056 28.738 0.052 0.000 1.189 324 Q HN 0.682 nan 8.270 nan 0.000 0.417 325 L N 5.236 126.374 121.223 -0.142 0.000 2.453 325 L HA 0.043 4.189 4.340 -0.324 0.000 0.272 325 L C -0.438 176.519 176.870 0.145 0.000 1.182 325 L CA 0.880 55.609 54.840 -0.185 0.000 0.858 325 L CB 0.185 41.974 42.059 -0.449 0.000 1.120 325 L HN 0.760 nan 8.230 nan 0.000 0.474 326 Y N 3.877 124.179 120.300 0.003 0.000 2.472 326 Y HA 0.629 4.991 4.550 -0.313 0.000 0.288 326 Y C 0.890 176.818 175.900 0.047 0.000 1.154 326 Y CA 0.070 58.204 58.100 0.056 0.000 1.238 326 Y CB -0.460 37.902 38.460 -0.165 0.000 1.287 326 Y HN 0.682 nan 8.280 nan 0.000 0.524 327 A N -0.526 122.295 122.820 0.002 0.000 2.581 327 A HA 0.716 4.842 4.320 -0.324 0.000 0.290 327 A C -1.515 176.042 177.584 -0.045 0.000 1.119 327 A CA -0.017 52.004 52.037 -0.027 0.000 0.670 327 A CB 1.135 19.886 19.000 -0.416 0.000 1.280 327 A HN 0.214 nan 8.150 nan 0.000 0.425 328 V N -2.398 117.530 119.914 0.025 0.000 3.114 328 V HA 0.907 4.833 4.120 -0.324 0.000 0.308 328 V C -1.345 174.792 176.094 0.072 0.000 1.168 328 V CA -0.769 61.554 62.300 0.038 0.000 1.015 328 V CB 1.642 33.478 31.823 0.023 0.000 1.050 328 V HN 1.224 nan 8.190 nan 0.000 0.433 329 V N 2.360 122.346 119.914 0.119 0.000 2.409 329 V HA 0.447 4.372 4.120 -0.324 0.000 0.290 329 V C 0.652 176.829 176.094 0.139 0.000 1.017 329 V CA 0.303 62.683 62.300 0.133 0.000 0.841 329 V CB 1.031 32.963 31.823 0.180 0.000 1.003 329 V HN 1.012 nan 8.190 nan 0.000 0.426 330 S N 1.514 117.275 115.700 0.101 0.000 2.575 330 S HA 0.254 4.530 4.470 -0.324 0.000 0.215 330 S C 0.761 175.405 174.600 0.072 0.000 0.966 330 S CA 0.617 58.868 58.200 0.085 0.000 0.911 330 S CB 0.086 63.327 63.200 0.069 0.000 0.780 330 S HN 0.980 nan 8.310 nan 0.000 0.514 331 E N 1.436 121.680 120.200 0.073 0.000 2.212 331 E HA 0.444 4.600 4.350 -0.324 0.000 0.270 331 E C -0.485 176.143 176.600 0.047 0.000 0.956 331 E CA -0.898 55.533 56.400 0.052 0.000 0.825 331 E CB 0.396 30.124 29.700 0.047 0.000 1.167 331 E HN 0.219 nan 8.360 nan 0.000 0.400 332 E N 2.410 122.620 120.200 0.018 0.000 2.376 332 E HA 0.169 4.325 4.350 -0.324 0.000 0.266 332 E C -1.815 174.791 176.600 0.010 0.000 1.009 332 E CA -1.259 55.133 56.400 -0.013 0.000 0.902 332 E CB 0.855 30.537 29.700 -0.029 0.000 0.972 332 E HN 0.401 nan 8.360 nan 0.000 0.439 333 P HA 0.194 nan 4.420 nan 0.000 0.276 333 P C 0.021 177.276 177.300 -0.076 0.000 1.235 333 P CA -0.216 62.833 63.100 -0.085 0.000 0.772 333 P CB 0.683 32.319 31.700 -0.106 0.000 0.871 334 I N 3.249 123.704 120.570 -0.191 0.000 2.638 334 I HA 0.130 4.105 4.170 -0.324 0.000 0.286 334 I C 0.027 175.994 176.117 -0.251 0.000 1.088 334 I CA 0.015 61.271 61.300 -0.073 0.000 1.397 334 I CB -0.279 37.720 38.000 -0.002 0.000 1.414 334 I HN 0.384 nan 8.210 nan 0.000 0.566 335 Y N 4.658 125.009 120.300 0.085 0.000 2.361 335 Y HA 0.485 4.840 4.550 -0.325 0.000 0.328 335 Y C -0.118 175.832 175.900 0.084 0.000 1.044 335 Y CA -0.473 57.673 58.100 0.078 0.000 1.085 335 Y CB 1.837 40.299 38.460 0.004 0.000 1.194 335 Y HN 0.298 nan 8.280 nan 0.000 0.438 336 I N 4.645 125.349 120.570 0.224 0.000 2.339 336 I HA 0.449 4.425 4.170 -0.324 0.000 0.290 336 I C -0.895 175.248 176.117 0.042 0.000 0.994 336 I CA -1.005 60.338 61.300 0.072 0.000 1.191 336 I CB 1.267 39.246 38.000 -0.035 0.000 1.343 336 I HN 0.248 nan 8.210 nan 0.000 0.458 337 V N 5.343 125.236 119.914 -0.034 0.000 2.384 337 V HA 0.497 4.422 4.120 -0.324 0.000 0.287 337 V C 0.338 176.357 176.094 -0.125 0.000 1.020 337 V CA -0.397 61.862 62.300 -0.068 0.000 0.850 337 V CB 1.437 33.150 31.823 -0.182 0.000 0.987 337 V HN 0.884 nan 8.190 nan 0.000 0.436 338 T N 0.741 115.203 114.554 -0.154 0.000 2.858 338 T HA 0.626 4.782 4.350 -0.324 0.000 0.285 338 T C -0.222 174.143 174.700 -0.559 0.000 1.052 338 T CA -0.869 61.008 62.100 -0.371 0.000 1.009 338 T CB 1.746 70.476 68.868 -0.230 0.000 1.241 338 T HN 0.816 nan 8.240 nan 0.000 0.542 339 E N 0.270 119.939 120.200 -0.885 0.000 2.415 339 E HA 0.088 4.243 4.350 -0.324 0.000 0.262 339 E C -1.194 175.377 176.600 -0.049 0.000 1.038 339 E CA -0.751 55.357 56.400 -0.487 0.000 0.921 339 E CB 0.191 29.707 29.700 -0.307 0.000 0.950 339 E HN 0.615 nan 8.360 nan 0.000 0.438 340 Y N 3.711 124.002 120.300 -0.015 0.000 2.336 340 Y HA 0.213 4.573 4.550 -0.316 0.000 0.335 340 Y C -0.621 175.283 175.900 0.007 0.000 1.046 340 Y CA -1.063 57.047 58.100 0.017 0.000 1.198 340 Y CB 0.936 39.439 38.460 0.071 0.000 1.182 340 Y HN 0.474 nan 8.280 nan 0.000 0.502 341 M N 6.237 125.513 119.600 -0.539 0.000 2.066 341 M HA 0.151 4.437 4.480 -0.324 0.000 0.340 341 M C 1.178 176.982 176.300 -0.827 0.000 1.053 341 M CA -0.232 54.763 55.300 -0.509 0.000 0.983 341 M CB 0.981 33.409 32.600 -0.287 0.000 1.520 341 M HN 0.858 nan 8.290 nan 0.000 0.428 342 S N 2.569 117.870 115.700 -0.664 0.000 2.399 342 S HA -0.087 4.189 4.470 -0.324 0.000 0.231 342 S C 1.150 175.601 174.600 -0.247 0.000 1.022 342 S CA 0.912 58.813 58.200 -0.498 0.000 0.983 342 S CB -0.001 63.125 63.200 -0.123 0.000 0.803 342 S HN 0.569 nan 8.310 nan 0.000 0.480 343 K N 1.738 121.998 120.400 -0.233 0.000 2.374 343 K HA 0.358 4.484 4.320 -0.324 0.000 0.196 343 K C 1.446 177.994 176.600 -0.087 0.000 1.023 343 K CA 0.504 56.718 56.287 -0.122 0.000 1.103 343 K CB -0.617 31.726 32.500 -0.263 0.000 0.848 343 K HN 0.533 nan 8.250 nan 0.000 0.528 344 G N 1.856 110.566 108.800 -0.149 0.000 2.601 344 G HA2 -0.329 3.436 3.960 -0.324 0.000 0.261 344 G HA3 -0.329 3.436 3.960 -0.324 0.000 0.261 344 G C -0.114 174.741 174.900 -0.075 0.000 1.289 344 G CA 0.080 45.127 45.100 -0.089 0.000 0.920 344 G HN 0.414 nan 8.290 nan 0.000 0.571 345 S N -0.607 115.073 115.700 -0.033 0.000 2.558 345 S HA 0.234 4.509 4.470 -0.324 0.000 0.291 345 S C 1.607 176.218 174.600 0.018 0.000 1.306 345 S CA 0.481 58.666 58.200 -0.025 0.000 1.056 345 S CB 1.299 64.489 63.200 -0.017 0.000 0.836 345 S HN 1.967 nan 8.310 nan 0.000 0.504 346 L N 2.737 123.963 121.223 0.005 0.000 2.127 346 L HA -0.016 4.129 4.340 -0.324 0.000 0.211 346 L C 2.009 178.955 176.870 0.128 0.000 1.089 346 L CA 1.623 56.507 54.840 0.073 0.000 0.757 346 L CB -1.027 41.052 42.059 0.033 0.000 0.899 346 L HN 0.862 nan 8.230 nan 0.000 0.434 347 L N -0.583 120.683 121.223 0.072 0.000 2.027 347 L HA -0.166 3.980 4.340 -0.324 0.000 0.206 347 L C 2.054 178.975 176.870 0.085 0.000 1.074 347 L CA 1.890 56.773 54.840 0.073 0.000 0.745 347 L CB -0.956 41.125 42.059 0.036 0.000 0.898 347 L HN 0.302 nan 8.230 nan 0.000 0.433 348 D N -0.908 119.543 120.400 0.084 0.000 2.117 348 D HA -0.235 4.211 4.640 -0.324 0.000 0.197 348 D C 2.051 178.432 176.300 0.135 0.000 0.987 348 D CA 1.345 55.398 54.000 0.088 0.000 0.829 348 D CB -0.427 40.419 40.800 0.076 0.000 0.961 348 D HN 0.331 nan 8.370 nan 0.000 0.460 349 F N 1.491 121.443 119.950 0.003 0.000 2.043 349 F HA -0.170 4.165 4.527 -0.320 0.000 0.297 349 F C 2.223 178.036 175.800 0.021 0.000 1.121 349 F CA 1.262 59.268 58.000 0.010 0.000 1.199 349 F CB -0.502 38.499 39.000 0.003 0.000 0.968 349 F HN -0.116 nan 8.300 nan 0.000 0.478 350 L N -0.390 120.882 121.223 0.082 0.000 2.141 350 L HA -0.204 3.941 4.340 -0.324 0.000 0.209 350 L C 2.229 179.068 176.870 -0.050 0.000 1.094 350 L CA 1.413 56.241 54.840 -0.021 0.000 0.763 350 L CB -0.601 41.493 42.059 0.058 0.000 0.908 350 L HN 0.072 nan 8.230 nan 0.000 0.437 351 K N -0.124 120.268 120.400 -0.013 0.000 2.365 351 K HA 0.066 4.192 4.320 -0.324 0.000 0.197 351 K C 1.270 177.851 176.600 -0.033 0.000 1.042 351 K CA 0.331 56.611 56.287 -0.012 0.000 0.987 351 K CB 0.059 32.568 32.500 0.016 0.000 0.779 351 K HN 0.319 nan 8.250 nan 0.000 0.484 352 G N 0.250 109.018 108.800 -0.054 0.000 2.510 352 G HA2 0.159 3.924 3.960 -0.324 0.000 0.280 352 G HA3 0.159 3.924 3.960 -0.324 0.000 0.280 352 G C 0.944 175.797 174.900 -0.079 0.000 1.386 352 G CA 0.319 45.387 45.100 -0.052 0.000 1.047 352 G HN 0.186 nan 8.290 nan 0.000 0.527 353 E N -1.057 119.119 120.200 -0.040 0.000 2.267 353 E HA -0.130 4.026 4.350 -0.324 0.000 0.197 353 E C 2.233 178.866 176.600 0.055 0.000 0.998 353 E CA 1.534 57.942 56.400 0.013 0.000 0.830 353 E CB -0.349 29.387 29.700 0.060 0.000 0.751 353 E HN 0.349 nan 8.360 nan 0.000 0.491 354 M N -0.081 119.461 119.600 -0.097 0.000 2.288 354 M HA 0.090 4.376 4.480 -0.324 0.000 0.266 354 M C 2.692 178.898 176.300 -0.157 0.000 1.072 354 M CA 1.166 56.380 55.300 -0.144 0.000 1.132 354 M CB -1.011 31.188 32.600 -0.668 0.000 1.386 354 M HN 0.449 nan 8.290 nan 0.000 0.432 355 G N 1.137 109.800 108.800 -0.228 0.000 2.469 355 G HA2 -0.298 3.468 3.960 -0.324 0.000 0.219 355 G HA3 -0.298 3.468 3.960 -0.324 0.000 0.219 355 G C 1.582 176.399 174.900 -0.139 0.000 1.150 355 G CA 1.492 46.492 45.100 -0.166 0.000 0.763 355 G HN 0.574 nan 8.290 nan 0.000 0.561 356 K N -0.494 119.781 120.400 -0.209 0.000 2.211 356 K HA -0.125 4.001 4.320 -0.324 0.000 0.204 356 K C 1.838 178.181 176.600 -0.429 0.000 1.047 356 K CA 1.304 57.379 56.287 -0.352 0.000 0.935 356 K CB -0.335 31.877 32.500 -0.481 0.000 0.728 356 K HN 0.468 nan 8.250 nan 0.000 0.452 357 Y N 0.942 121.205 120.300 -0.061 0.000 2.478 357 Y HA 0.241 4.595 4.550 -0.326 0.000 0.261 357 Y C 0.548 176.435 175.900 -0.023 0.000 1.127 357 Y CA -0.453 57.624 58.100 -0.037 0.000 1.288 357 Y CB 0.243 38.680 38.460 -0.039 0.000 1.084 357 Y HN -0.136 nan 8.280 nan 0.000 0.530 358 L N 2.233 123.504 121.223 0.080 0.000 2.453 358 L HA 0.155 4.301 4.340 -0.324 0.000 0.272 358 L C 0.325 177.229 176.870 0.056 0.000 1.182 358 L CA 0.112 54.990 54.840 0.065 0.000 0.858 358 L CB 0.307 42.389 42.059 0.038 0.000 1.120 358 L HN 0.090 nan 8.230 nan 0.000 0.474 359 R N 1.736 122.277 120.500 0.068 0.000 2.939 359 R HA 0.292 4.437 4.340 -0.324 0.000 0.254 359 R C 0.686 177.024 176.300 0.064 0.000 1.123 359 R CA -1.044 55.106 56.100 0.083 0.000 1.020 359 R CB 0.740 31.111 30.300 0.118 0.000 1.206 359 R HN 0.372 nan 8.270 nan 0.000 0.491 360 L N 2.198 123.470 121.223 0.081 0.000 2.021 360 L HA -0.157 3.989 4.340 -0.324 0.000 0.215 360 L C -0.930 175.960 176.870 0.033 0.000 1.074 360 L CA 2.343 57.207 54.840 0.041 0.000 0.760 360 L CB -1.118 40.952 42.059 0.018 0.000 0.889 360 L HN 0.517 nan 8.230 nan 0.000 0.433 361 P HA -0.170 nan 4.420 nan 0.000 0.216 361 P C 1.410 178.691 177.300 -0.033 0.000 1.150 361 P CA 1.222 64.155 63.100 -0.279 0.000 0.837 361 P CB 0.035 31.409 31.700 -0.543 0.000 0.786 362 Q N -0.577 119.220 119.800 -0.005 0.000 2.050 362 Q HA -0.082 4.064 4.340 -0.324 0.000 0.202 362 Q C 2.209 178.249 176.000 0.067 0.000 0.980 362 Q CA 1.360 57.190 55.803 0.045 0.000 0.840 362 Q CB -1.245 27.535 28.738 0.070 0.000 0.898 362 Q HN 0.234 nan 8.270 nan 0.000 0.424 363 L N -0.609 120.650 121.223 0.060 0.000 2.083 363 L HA -0.141 4.005 4.340 -0.324 0.000 0.209 363 L C 2.147 179.037 176.870 0.033 0.000 1.083 363 L CA 0.647 55.517 54.840 0.049 0.000 0.752 363 L CB -0.538 41.538 42.059 0.029 0.000 0.899 363 L HN 0.093 nan 8.230 nan 0.000 0.433 364 V N 0.073 120.011 119.914 0.041 0.000 2.427 364 V HA -0.292 3.633 4.120 -0.324 0.000 0.248 364 V C 2.162 178.299 176.094 0.072 0.000 1.051 364 V CA 2.078 64.385 62.300 0.010 0.000 1.048 364 V CB -0.423 31.375 31.823 -0.041 0.000 0.666 364 V HN 0.473 nan 8.190 nan 0.000 0.456 365 D N -0.284 120.177 120.400 0.102 0.000 2.117 365 D HA -0.200 4.245 4.640 -0.324 0.000 0.197 365 D C 2.191 178.542 176.300 0.085 0.000 0.987 365 D CA 1.619 55.676 54.000 0.095 0.000 0.829 365 D CB -0.115 40.732 40.800 0.078 0.000 0.961 365 D HN 0.357 nan 8.370 nan 0.000 0.460 366 M N -0.020 119.626 119.600 0.076 0.000 2.117 366 M HA -0.100 4.186 4.480 -0.324 0.000 0.262 366 M C 2.369 178.728 176.300 0.099 0.000 1.065 366 M CA 1.453 56.796 55.300 0.072 0.000 1.114 366 M CB -0.251 32.389 32.600 0.066 0.000 1.361 366 M HN 0.109 nan 8.290 nan 0.000 0.408 367 A N 0.535 123.416 122.820 0.101 0.000 1.908 367 A HA -0.091 4.034 4.320 -0.324 0.000 0.218 367 A C 2.384 180.168 177.584 0.333 0.000 1.181 367 A CA 2.041 54.186 52.037 0.180 0.000 0.627 367 A CB -0.951 18.110 19.000 0.100 0.000 0.818 367 A HN 0.503 nan 8.150 nan 0.000 0.445 368 A N -0.922 122.025 122.820 0.211 0.000 1.898 368 A HA -0.188 3.938 4.320 -0.324 0.000 0.216 368 A C 2.124 179.796 177.584 0.147 0.000 1.181 368 A CA 1.607 53.749 52.037 0.176 0.000 0.620 368 A CB -0.569 18.505 19.000 0.124 0.000 0.819 368 A HN 0.645 nan 8.150 nan 0.000 0.442 369 Q N -0.516 119.360 119.800 0.127 0.000 2.061 369 Q HA -0.165 3.981 4.340 -0.324 0.000 0.204 369 Q C 2.040 178.107 176.000 0.111 0.000 0.984 369 Q CA 1.754 57.621 55.803 0.106 0.000 0.846 369 Q CB -0.364 28.421 28.738 0.078 0.000 0.902 369 Q HN 0.753 nan 8.270 nan 0.000 0.421 370 I N 0.452 121.113 120.570 0.151 0.000 2.179 370 I HA -0.285 3.691 4.170 -0.324 0.000 0.242 370 I C 2.427 178.612 176.117 0.113 0.000 1.088 370 I CA 1.014 62.412 61.300 0.163 0.000 1.357 370 I CB -0.423 37.751 38.000 0.290 0.000 1.051 370 I HN 0.165 nan 8.210 nan 0.000 0.409 371 A N -0.208 122.705 122.820 0.155 0.000 1.940 371 A HA -0.264 3.862 4.320 -0.324 0.000 0.219 371 A C 2.490 180.050 177.584 -0.039 0.000 1.176 371 A CA 2.275 54.273 52.037 -0.066 0.000 0.631 371 A CB -0.853 18.103 19.000 -0.073 0.000 0.814 371 A HN 0.431 nan 8.150 nan 0.000 0.446 372 S N -0.519 115.199 115.700 0.030 0.000 2.356 372 S HA -0.043 4.233 4.470 -0.324 0.000 0.223 372 S C 2.090 176.647 174.600 -0.072 0.000 1.032 372 S CA 1.846 60.073 58.200 0.045 0.000 1.005 372 S CB -0.795 62.478 63.200 0.122 0.000 0.867 372 S HN 0.700 nan 8.310 nan 0.000 0.449 373 G N 1.472 110.212 108.800 -0.100 0.000 2.440 373 G HA2 -0.180 3.586 3.960 -0.324 0.000 0.218 373 G HA3 -0.180 3.586 3.960 -0.324 0.000 0.218 373 G C 1.465 176.229 174.900 -0.226 0.000 1.154 373 G CA 1.134 46.102 45.100 -0.219 0.000 0.767 373 G HN 0.448 nan 8.290 nan 0.000 0.552 374 M N 1.020 120.418 119.600 -0.335 0.000 2.319 374 M HA 0.185 4.471 4.480 -0.324 0.000 0.265 374 M C 2.932 178.936 176.300 -0.493 0.000 1.068 374 M CA 0.781 55.681 55.300 -0.666 0.000 1.118 374 M CB -1.030 30.632 32.600 -1.564 0.000 1.395 374 M HN 0.320 nan 8.290 nan 0.000 0.435 375 A N -0.792 121.906 122.820 -0.203 0.000 1.933 375 A HA -0.223 3.902 4.320 -0.324 0.000 0.218 375 A C 2.128 179.722 177.584 0.017 0.000 1.175 375 A CA 1.376 53.426 52.037 0.021 0.000 0.628 375 A CB -1.062 17.989 19.000 0.085 0.000 0.814 375 A HN 0.499 nan 8.150 nan 0.000 0.444 376 Y N 0.650 120.837 120.300 -0.190 0.000 2.145 376 Y HA -0.184 4.163 4.550 -0.338 0.000 0.286 376 Y C 2.322 178.184 175.900 -0.064 0.000 1.145 376 Y CA 1.928 59.931 58.100 -0.161 0.000 1.148 376 Y CB -0.494 37.708 38.460 -0.431 0.000 0.981 376 Y HN 0.054 nan 8.280 nan 0.000 0.507 377 V N 0.829 120.658 119.914 -0.141 0.000 2.332 377 V HA -0.345 3.581 4.120 -0.324 0.000 0.248 377 V C 2.382 178.459 176.094 -0.029 0.000 1.055 377 V CA 2.319 64.559 62.300 -0.099 0.000 1.038 377 V CB -0.763 31.067 31.823 0.012 0.000 0.651 377 V HN 0.504 nan 8.190 nan 0.000 0.450 378 E N 0.081 120.277 120.200 -0.006 0.000 2.033 378 E HA -0.271 3.884 4.350 -0.324 0.000 0.199 378 E C 2.500 179.115 176.600 0.026 0.000 1.011 378 E CA 1.733 58.179 56.400 0.076 0.000 0.815 378 E CB -0.118 29.685 29.700 0.171 0.000 0.755 378 E HN 0.507 nan 8.360 nan 0.000 0.451 379 R N -0.521 119.971 120.500 -0.014 0.000 2.105 379 R HA -0.113 4.033 4.340 -0.324 0.000 0.239 379 R C 2.218 178.474 176.300 -0.073 0.000 1.135 379 R CA 1.437 57.519 56.100 -0.030 0.000 0.967 379 R CB -0.177 30.113 30.300 -0.017 0.000 0.861 379 R HN 0.320 nan 8.270 nan 0.000 0.442 380 M N 0.089 119.591 119.600 -0.164 0.000 2.619 380 M HA -0.021 4.264 4.480 -0.324 0.000 0.251 380 M C 0.485 176.813 176.300 0.047 0.000 1.106 380 M CA 0.529 55.777 55.300 -0.087 0.000 1.086 380 M CB -0.923 31.538 32.600 -0.232 0.000 1.465 380 M HN 0.323 nan 8.290 nan 0.000 0.506 381 N N -0.001 118.707 118.700 0.013 0.000 2.815 381 N HA -0.208 4.337 4.740 -0.324 0.000 0.249 381 N C -1.173 174.260 175.510 -0.128 0.000 1.114 381 N CA 0.237 53.257 53.050 -0.049 0.000 0.717 381 N CB -0.670 37.752 38.487 -0.109 0.000 1.074 381 N HN 0.270 nan 8.380 nan 0.000 0.555 382 Y N -0.618 119.664 120.300 -0.029 0.000 2.565 382 Y HA 0.669 5.028 4.550 -0.319 0.000 0.325 382 Y C 0.816 176.752 175.900 0.059 0.000 1.221 382 Y CA -0.463 57.642 58.100 0.008 0.000 1.316 382 Y CB 1.192 39.652 38.460 -0.001 0.000 1.404 382 Y HN -0.163 nan 8.280 nan 0.000 0.527 383 V N -0.123 119.956 119.914 0.275 0.000 2.623 383 V HA 0.124 4.049 4.120 -0.324 0.000 0.304 383 V C -0.104 176.139 176.094 0.249 0.000 1.054 383 V CA -0.642 61.798 62.300 0.234 0.000 0.882 383 V CB 1.553 33.483 31.823 0.179 0.000 1.002 383 V HN 0.949 nan 8.190 nan 0.000 0.424 384 H N 4.178 123.350 119.070 0.170 0.000 2.294 384 H HA 0.097 4.552 4.556 -0.169 0.000 0.306 384 H C 1.610 177.010 175.328 0.120 0.000 1.065 384 H CA 2.141 58.263 56.048 0.122 0.000 1.343 384 H CB 0.204 29.996 29.762 0.050 0.000 1.396 384 H HN 0.671 nan 8.280 nan 0.000 0.506 385 R N -1.580 119.132 120.500 0.352 0.000 3.653 385 R HA -0.176 3.970 4.340 -0.324 0.000 0.485 385 R C -0.546 176.021 176.300 0.445 0.000 0.840 385 R CA 1.230 57.509 56.100 0.297 0.000 1.409 385 R CB -1.663 28.620 30.300 -0.027 0.000 2.089 385 R HN 0.438 nan 8.270 nan 0.000 0.482 386 D N 0.017 120.745 120.400 0.546 0.000 2.992 386 D HA 0.160 4.606 4.640 -0.324 0.000 0.372 386 D C -1.198 175.276 176.300 0.290 0.000 1.374 386 D CA -0.446 53.798 54.000 0.407 0.000 0.769 386 D CB 0.428 41.359 40.800 0.218 0.000 1.215 386 D HN 0.063 nan 8.370 nan 0.000 0.473 387 L N 1.254 122.585 121.223 0.181 0.000 2.361 387 L HA 0.531 4.676 4.340 -0.324 0.000 0.278 387 L C -0.448 176.437 176.870 0.026 0.000 1.113 387 L CA 0.678 55.437 54.840 -0.136 0.000 0.849 387 L CB 0.085 42.097 42.059 -0.078 0.000 1.155 387 L HN 0.122 nan 8.230 nan 0.000 0.452 388 R N 2.833 123.274 120.500 -0.097 0.000 2.709 388 R HA 0.420 4.566 4.340 -0.324 0.000 0.270 388 R C 0.334 176.555 176.300 -0.132 0.000 1.038 388 R CA -0.130 55.856 56.100 -0.189 0.000 0.872 388 R CB 1.366 31.330 30.300 -0.560 0.000 1.259 388 R HN 0.650 nan 8.270 nan 0.000 0.473 389 A N 1.031 123.821 122.820 -0.049 0.000 2.019 389 A HA -0.108 4.018 4.320 -0.324 0.000 0.219 389 A C 1.707 179.254 177.584 -0.062 0.000 1.164 389 A CA 2.135 54.165 52.037 -0.012 0.000 0.644 389 A CB -0.353 18.691 19.000 0.074 0.000 0.805 389 A HN 0.692 nan 8.150 nan 0.000 0.449 390 A N -0.565 122.174 122.820 -0.137 0.000 2.168 390 A HA -0.037 4.089 4.320 -0.324 0.000 0.215 390 A C 1.372 178.885 177.584 -0.119 0.000 1.152 390 A CA 1.191 53.152 52.037 -0.127 0.000 0.716 390 A CB -0.522 18.368 19.000 -0.184 0.000 0.794 390 A HN 0.697 nan 8.150 nan 0.000 0.465 391 N N -0.711 117.908 118.700 -0.134 0.000 2.235 391 N HA 0.237 4.782 4.740 -0.324 0.000 0.231 391 N C -0.968 174.462 175.510 -0.133 0.000 1.177 391 N CA -0.304 52.671 53.050 -0.124 0.000 0.874 391 N CB 0.788 39.209 38.487 -0.110 0.000 1.097 391 N HN 0.189 nan 8.380 nan 0.000 0.518 392 I N 1.787 122.293 120.570 -0.106 0.000 2.441 392 I HA 0.375 4.350 4.170 -0.324 0.000 0.295 392 I C -0.055 176.013 176.117 -0.082 0.000 0.994 392 I CA -0.616 60.630 61.300 -0.090 0.000 1.144 392 I CB 1.575 39.538 38.000 -0.060 0.000 1.314 392 I HN -0.068 nan 8.210 nan 0.000 0.445 393 L N 5.601 126.770 121.223 -0.089 0.000 2.334 393 L HA 0.709 4.854 4.340 -0.324 0.000 0.272 393 L C -0.539 176.240 176.870 -0.152 0.000 1.020 393 L CA -0.947 53.825 54.840 -0.114 0.000 0.812 393 L CB 2.179 44.173 42.059 -0.108 0.000 1.264 393 L HN 0.194 nan 8.230 nan 0.000 0.439 394 V N 0.738 120.517 119.914 -0.225 0.000 2.656 394 V HA 0.760 4.685 4.120 -0.324 0.000 0.307 394 V C 0.288 176.183 176.094 -0.332 0.000 1.051 394 V CA -0.410 61.690 62.300 -0.332 0.000 0.893 394 V CB 1.618 33.076 31.823 -0.609 0.000 0.999 394 V HN 0.919 nan 8.190 nan 0.000 0.426 395 G N 1.835 110.471 108.800 -0.273 0.000 3.107 395 G HA2 0.587 4.352 3.960 -0.324 0.000 0.232 395 G HA3 0.587 4.352 3.960 -0.324 0.000 0.232 395 G C -0.527 174.266 174.900 -0.178 0.000 1.339 395 G CA -0.502 44.470 45.100 -0.213 0.000 1.033 395 G HN 0.509 nan 8.290 nan 0.000 0.567 396 E N 0.323 120.465 120.200 -0.096 0.000 2.442 396 E HA -0.081 4.074 4.350 -0.324 0.000 0.260 396 E C 0.818 177.393 176.600 -0.042 0.000 1.148 396 E CA 0.143 56.514 56.400 -0.048 0.000 0.976 396 E CB 0.133 29.827 29.700 -0.010 0.000 0.967 396 E HN 0.676 nan 8.360 nan 0.000 0.454 397 N N 1.141 119.835 118.700 -0.011 0.000 2.701 397 N HA -0.272 4.273 4.740 -0.324 0.000 0.252 397 N C -0.334 175.171 175.510 -0.008 0.000 1.002 397 N CA 0.351 53.402 53.050 0.002 0.000 0.758 397 N CB -0.819 37.671 38.487 0.005 0.000 0.937 397 N HN 0.502 nan 8.380 nan 0.000 0.538 398 L N -2.412 118.794 121.223 -0.028 0.000 3.976 398 L HA -0.271 3.875 4.340 -0.324 0.000 0.418 398 L C -0.085 176.745 176.870 -0.066 0.000 1.177 398 L CA 0.280 55.091 54.840 -0.050 0.000 0.968 398 L CB -1.714 40.368 42.059 0.039 0.000 1.933 398 L HN 0.096 nan 8.230 nan 0.000 0.976 399 V N -0.262 119.604 119.914 -0.080 0.000 2.529 399 V HA 0.008 3.933 4.120 -0.324 0.000 0.292 399 V C 0.860 176.894 176.094 -0.100 0.000 1.028 399 V CA 0.165 62.426 62.300 -0.065 0.000 1.074 399 V CB 1.025 32.817 31.823 -0.053 0.000 0.958 399 V HN 0.385 nan 8.190 nan 0.000 0.481 400 C N 5.715 124.981 119.300 -0.057 0.000 2.493 400 C HA 0.704 4.969 4.460 -0.324 0.000 0.326 400 C C 0.105 175.082 174.990 -0.021 0.000 1.200 400 C CA -1.148 57.836 59.018 -0.057 0.000 1.739 400 C CB 1.156 28.882 27.740 -0.025 0.000 2.300 400 C HN 0.896 nan 8.230 nan 0.000 0.500 401 K N 1.466 121.847 120.400 -0.031 0.000 2.498 401 K HA 0.554 4.680 4.320 -0.324 0.000 0.254 401 K C -1.257 175.335 176.600 -0.014 0.000 0.933 401 K CA -0.591 55.697 56.287 0.001 0.000 0.806 401 K CB 2.095 34.598 32.500 0.005 0.000 1.301 401 K HN 0.411 nan 8.250 nan 0.000 0.432 402 V N 2.131 122.049 119.914 0.007 0.000 2.740 402 V HA 0.386 4.312 4.120 -0.324 0.000 0.303 402 V C 0.266 176.329 176.094 -0.051 0.000 1.054 402 V CA 0.263 62.526 62.300 -0.061 0.000 1.106 402 V CB 0.892 32.685 31.823 -0.050 0.000 0.957 402 V HN 0.975 nan 8.190 nan 0.000 0.486 403 A N 2.673 125.356 122.820 -0.227 0.000 2.524 403 A HA 0.753 4.879 4.320 -0.324 0.000 0.289 403 A C 0.279 177.613 177.584 -0.416 0.000 1.248 403 A CA 0.062 51.973 52.037 -0.210 0.000 0.712 403 A CB 0.638 19.586 19.000 -0.086 0.000 1.312 403 A HN 1.797 nan 8.150 nan 0.000 0.441 404 D N -1.853 118.405 120.400 -0.236 0.000 3.082 404 D HA -0.083 4.362 4.640 -0.324 0.000 0.234 404 D C -0.286 175.777 176.300 -0.394 0.000 1.159 404 D CA 1.126 55.003 54.000 -0.205 0.000 0.875 404 D CB -2.375 38.346 40.800 -0.132 0.000 0.946 404 D HN 1.109 nan 8.370 nan 0.000 0.411 405 F N 0.436 120.288 119.950 -0.163 0.000 2.713 405 F HA 0.494 4.928 4.527 -0.156 0.000 0.294 405 F C 1.980 177.639 175.800 -0.235 0.000 1.152 405 F CA 0.116 57.962 58.000 -0.256 0.000 1.385 405 F CB 0.650 39.525 39.000 -0.208 0.000 0.981 405 F HN 0.678 nan 8.300 nan 0.000 0.514 425 P HA 0.157 nan 4.420 nan 0.000 0.264 425 P C 0.952 178.491 177.300 0.399 0.000 1.229 425 P CA -0.111 63.180 63.100 0.318 0.000 0.780 425 P CB 0.679 32.553 31.700 0.290 0.000 0.808 426 I N 3.340 124.073 120.570 0.272 0.000 2.151 426 I HA -0.253 3.723 4.170 -0.324 0.000 0.243 426 I C 2.019 178.237 176.117 0.169 0.000 1.080 426 I CA 1.653 63.053 61.300 0.166 0.000 1.339 426 I CB -0.997 37.039 38.000 0.060 0.000 1.039 426 I HN 0.424 nan 8.210 nan 0.000 0.409 427 K N -0.902 119.615 120.400 0.196 0.000 2.281 427 K HA -0.191 3.934 4.320 -0.324 0.000 0.203 427 K C 1.806 178.459 176.600 0.087 0.000 1.046 427 K CA 1.115 57.438 56.287 0.061 0.000 0.938 427 K CB -0.082 32.346 32.500 -0.119 0.000 0.737 427 K HN 0.458 nan 8.250 nan 0.000 0.458 428 W N 1.128 122.586 121.300 0.264 0.000 3.220 428 W HA 0.110 4.594 4.660 -0.294 0.000 0.328 428 W C -0.032 176.704 176.519 0.361 0.000 1.205 428 W CA 0.007 57.544 57.345 0.321 0.000 1.773 428 W CB 0.518 30.132 29.460 0.257 0.000 1.086 428 W HN -0.179 nan 8.180 nan 0.000 0.622 429 T N 1.119 115.904 114.554 0.385 0.000 2.794 429 T HA 0.529 4.685 4.350 -0.324 0.000 0.280 429 T C 0.264 174.765 174.700 -0.333 0.000 0.987 429 T CA -0.406 61.775 62.100 0.134 0.000 0.993 429 T CB 2.181 71.122 68.868 0.121 0.000 0.939 429 T HN -0.050 nan 8.240 nan 0.000 0.449 430 A N 4.865 127.289 122.820 -0.660 0.000 2.498 430 A HA 0.357 4.482 4.320 -0.324 0.000 0.239 430 A C -1.248 175.794 177.584 -0.903 0.000 1.068 430 A CA -1.005 50.213 52.037 -1.365 0.000 0.766 430 A CB -0.173 18.380 19.000 -0.745 0.000 1.003 430 A HN 0.532 nan 8.150 nan 0.000 0.497 431 P HA -0.238 nan 4.420 nan 0.000 0.214 431 P C 1.475 178.534 177.300 -0.402 0.000 1.163 431 P CA 1.775 64.552 63.100 -0.537 0.000 0.889 431 P CB 0.047 31.497 31.700 -0.417 0.000 0.790 432 E N 0.154 120.176 120.200 -0.298 0.000 2.209 432 E HA -0.181 3.975 4.350 -0.324 0.000 0.196 432 E C 1.787 178.245 176.600 -0.237 0.000 0.993 432 E CA 1.892 58.246 56.400 -0.076 0.000 0.819 432 E CB -1.147 28.531 29.700 -0.036 0.000 0.745 432 E HN 0.184 nan 8.360 nan 0.000 0.477 433 A N 1.654 124.168 122.820 -0.511 0.000 1.898 433 A HA 0.293 4.419 4.320 -0.324 0.000 0.214 433 A C 2.490 179.609 177.584 -0.774 0.000 1.183 433 A CA 1.616 53.084 52.037 -0.948 0.000 0.622 433 A CB -0.567 17.585 19.000 -1.413 0.000 0.824 433 A HN 0.389 nan 8.150 nan 0.000 0.444 434 A N -0.467 122.041 122.820 -0.520 0.000 1.930 434 A HA 0.088 4.213 4.320 -0.324 0.000 0.217 434 A C 2.151 179.561 177.584 -0.290 0.000 1.175 434 A CA 1.347 53.204 52.037 -0.300 0.000 0.627 434 A CB -0.440 18.421 19.000 -0.232 0.000 0.815 434 A HN 0.438 nan 8.150 nan 0.000 0.443 435 L N -2.663 118.292 121.223 -0.447 0.000 2.102 435 L HA -0.033 4.112 4.340 -0.324 0.000 0.202 435 L C 1.594 178.089 176.870 -0.626 0.000 1.076 435 L CA 1.009 55.447 54.840 -0.670 0.000 0.761 435 L CB -0.145 41.209 42.059 -1.176 0.000 0.921 435 L HN 0.529 nan 8.230 nan 0.000 0.444 436 Y N -1.044 119.172 120.300 -0.139 0.000 2.557 436 Y HA 0.384 4.739 4.550 -0.325 0.000 0.247 436 Y C 1.522 177.368 175.900 -0.091 0.000 1.164 436 Y CA -0.085 57.956 58.100 -0.099 0.000 1.218 436 Y CB 0.122 38.523 38.460 -0.100 0.000 1.210 436 Y HN 0.158 nan 8.280 nan 0.000 0.529 437 G N 1.587 110.361 108.800 -0.043 0.000 2.233 437 G HA2 -0.395 3.371 3.960 -0.324 0.000 0.270 437 G HA3 -0.395 3.371 3.960 -0.324 0.000 0.270 437 G C 0.550 175.458 174.900 0.014 0.000 1.011 437 G CA 0.226 45.340 45.100 0.024 0.000 0.762 437 G HN 0.430 nan 8.290 nan 0.000 0.511 438 R N -0.097 120.327 120.500 -0.127 0.000 2.893 438 R HA 0.409 4.555 4.340 -0.324 0.000 0.243 438 R C -0.482 175.686 176.300 -0.219 0.000 1.481 438 R CA -0.450 55.595 56.100 -0.092 0.000 1.250 438 R CB -0.507 29.754 30.300 -0.065 0.000 1.213 438 R HN 0.145 nan 8.270 nan 0.000 0.609 439 F N 2.148 122.061 119.950 -0.063 0.000 2.390 439 F HA 0.178 4.508 4.527 -0.329 0.000 0.361 439 F C 1.004 176.801 175.800 -0.006 0.000 1.124 439 F CA 0.114 58.075 58.000 -0.066 0.000 1.149 439 F CB 1.406 40.334 39.000 -0.120 0.000 1.160 439 F HN 0.329 nan 8.300 nan 0.000 0.501 440 T N 0.024 114.672 114.554 0.156 0.000 2.831 440 T HA 0.335 4.490 4.350 -0.324 0.000 0.287 440 T C 0.739 175.554 174.700 0.192 0.000 1.070 440 T CA -0.717 61.470 62.100 0.144 0.000 1.010 440 T CB 1.155 70.074 68.868 0.084 0.000 1.264 440 T HN 0.328 nan 8.240 nan 0.000 0.532 441 I N 0.768 121.450 120.570 0.186 0.000 2.423 441 I HA -0.063 3.913 4.170 -0.324 0.000 0.254 441 I C 1.916 178.189 176.117 0.260 0.000 1.151 441 I CA 1.545 63.002 61.300 0.262 0.000 1.421 441 I CB -0.414 37.728 38.000 0.237 0.000 1.079 441 I HN 0.507 nan 8.210 nan 0.000 0.431 442 K N 0.096 120.589 120.400 0.155 0.000 2.167 442 K HA 0.052 4.177 4.320 -0.324 0.000 0.203 442 K C 2.267 178.975 176.600 0.179 0.000 1.052 442 K CA 1.337 57.690 56.287 0.111 0.000 0.956 442 K CB -0.669 31.869 32.500 0.065 0.000 0.735 442 K HN 0.542 nan 8.250 nan 0.000 0.451 443 S N 0.830 116.635 115.700 0.174 0.000 2.461 443 S HA -0.059 4.217 4.470 -0.324 0.000 0.228 443 S C 1.376 176.182 174.600 0.343 0.000 1.005 443 S CA 0.702 59.013 58.200 0.185 0.000 0.942 443 S CB -0.022 63.165 63.200 -0.022 0.000 0.776 443 S HN 0.094 nan 8.310 nan 0.000 0.514 444 D N 1.926 122.556 120.400 0.383 0.000 2.117 444 D HA -0.002 4.444 4.640 -0.324 0.000 0.198 444 D C 2.107 178.763 176.300 0.594 0.000 0.982 444 D CA 0.814 55.112 54.000 0.498 0.000 0.828 444 D CB -0.544 40.557 40.800 0.501 0.000 0.967 444 D HN 0.284 nan 8.370 nan 0.000 0.464 445 V N 1.113 121.252 119.914 0.375 0.000 2.380 445 V HA -0.225 3.700 4.120 -0.324 0.000 0.251 445 V C 2.172 178.424 176.094 0.264 0.000 1.063 445 V CA 1.362 63.681 62.300 0.031 0.000 1.055 445 V CB -0.445 31.206 31.823 -0.287 0.000 0.657 445 V HN 0.401 nan 8.190 nan 0.000 0.455 446 W N 1.050 122.465 121.300 0.192 0.000 2.335 446 W HA -0.208 4.250 4.660 -0.336 0.000 0.311 446 W C 2.554 179.319 176.519 0.411 0.000 1.213 446 W CA 2.159 59.687 57.345 0.304 0.000 1.274 446 W CB -0.587 29.025 29.460 0.253 0.000 1.148 446 W HN 0.344 nan 8.180 nan 0.000 0.498 447 S N 0.722 116.858 115.700 0.726 0.000 2.370 447 S HA -0.241 4.035 4.470 -0.324 0.000 0.226 447 S C 1.585 176.490 174.600 0.510 0.000 1.033 447 S CA 1.600 60.187 58.200 0.644 0.000 1.011 447 S CB -1.118 62.423 63.200 0.568 0.000 0.852 447 S HN 0.298 nan 8.310 nan 0.000 0.457 448 F N 2.565 122.716 119.950 0.335 0.000 2.126 448 F HA -0.099 4.211 4.527 -0.360 0.000 0.299 448 F C 2.308 178.174 175.800 0.109 0.000 1.096 448 F CA 1.286 59.430 58.000 0.240 0.000 1.255 448 F CB -0.898 38.280 39.000 0.297 0.000 0.997 448 F HN 0.243 nan 8.300 nan 0.000 0.479 449 G N 0.629 109.489 108.800 0.098 0.000 2.422 449 G HA2 -0.229 3.537 3.960 -0.324 0.000 0.218 449 G HA3 -0.229 3.537 3.960 -0.324 0.000 0.218 449 G C 1.625 176.612 174.900 0.145 0.000 1.146 449 G CA 1.042 46.002 45.100 -0.234 0.000 0.769 449 G HN 0.337 nan 8.290 nan 0.000 0.547 450 I N 0.694 121.497 120.570 0.388 0.000 2.252 450 I HA -0.066 3.909 4.170 -0.324 0.000 0.245 450 I C 2.598 178.790 176.117 0.124 0.000 1.102 450 I CA 0.706 62.140 61.300 0.224 0.000 1.385 450 I CB -1.154 36.887 38.000 0.068 0.000 1.064 450 I HN 0.191 nan 8.210 nan 0.000 0.414 451 L N 1.077 122.377 121.223 0.129 0.000 2.083 451 L HA -0.115 4.030 4.340 -0.324 0.000 0.209 451 L C 2.313 179.105 176.870 -0.131 0.000 1.083 451 L CA 1.604 56.471 54.840 0.044 0.000 0.752 451 L CB -0.789 41.260 42.059 -0.018 0.000 0.899 451 L HN 0.104 nan 8.230 nan 0.000 0.433 452 L N -0.375 120.678 121.223 -0.282 0.000 2.081 452 L HA -0.242 3.904 4.340 -0.324 0.000 0.212 452 L C 2.560 179.376 176.870 -0.089 0.000 1.080 452 L CA 1.942 56.639 54.840 -0.238 0.000 0.754 452 L CB -1.293 40.591 42.059 -0.292 0.000 0.893 452 L HN 0.572 nan 8.230 nan 0.000 0.433 453 T N -3.692 110.852 114.554 -0.016 0.000 2.857 453 T HA -0.145 4.010 4.350 -0.324 0.000 0.266 453 T C 1.590 176.291 174.700 0.001 0.000 1.048 453 T CA 0.981 63.086 62.100 0.008 0.000 1.139 453 T CB -0.237 68.640 68.868 0.015 0.000 0.874 453 T HN 0.371 nan 8.240 nan 0.000 0.455 454 E N 1.116 121.334 120.200 0.029 0.000 2.110 454 E HA -0.017 4.138 4.350 -0.324 0.000 0.193 454 E C 2.201 178.826 176.600 0.042 0.000 0.988 454 E CA 1.106 57.548 56.400 0.070 0.000 0.804 454 E CB -0.360 29.439 29.700 0.165 0.000 0.745 454 E HN 0.484 nan 8.360 nan 0.000 0.458 455 L N 0.552 121.779 121.223 0.008 0.000 2.093 455 L HA -0.126 4.019 4.340 -0.324 0.000 0.208 455 L C 2.693 179.565 176.870 0.004 0.000 1.085 455 L CA 1.544 56.387 54.840 0.004 0.000 0.755 455 L CB -0.483 41.558 42.059 -0.029 0.000 0.904 455 L HN 0.286 nan 8.230 nan 0.000 0.435 456 T N -5.575 108.974 114.554 -0.008 0.000 3.081 456 T HA -0.042 4.114 4.350 -0.324 0.000 0.255 456 T C 1.485 176.188 174.700 0.004 0.000 1.113 456 T CA 0.801 62.900 62.100 -0.002 0.000 1.082 456 T CB -0.317 68.547 68.868 -0.007 0.000 0.939 456 T HN 0.368 nan 8.240 nan 0.000 0.506 457 T N -0.186 114.370 114.554 0.003 0.000 3.105 457 T HA 0.239 4.395 4.350 -0.324 0.000 0.253 457 T C 0.445 175.148 174.700 0.006 0.000 1.047 457 T CA -0.624 61.477 62.100 0.001 0.000 0.944 457 T CB -0.555 68.311 68.868 -0.004 0.000 1.016 457 T HN 0.442 nan 8.240 nan 0.000 0.544 458 K N 1.147 121.554 120.400 0.012 0.000 3.419 458 K HA -0.195 3.931 4.320 -0.324 0.000 0.272 458 K C 1.045 177.660 176.600 0.024 0.000 0.973 458 K CA 0.475 56.770 56.287 0.013 0.000 0.749 458 K CB -2.479 30.014 32.500 -0.011 0.000 1.403 458 K HN 1.035 nan 8.250 nan 0.000 0.456 459 G N -0.336 108.494 108.800 0.050 0.000 2.195 459 G HA2 -0.271 3.494 3.960 -0.324 0.000 0.224 459 G HA3 -0.271 3.494 3.960 -0.324 0.000 0.224 459 G C 0.083 175.034 174.900 0.085 0.000 0.990 459 G CA -0.021 45.123 45.100 0.075 0.000 0.639 459 G HN 0.280 nan 8.290 nan 0.000 0.514 460 R N 0.513 121.047 120.500 0.057 0.000 2.679 460 R HA 0.360 4.505 4.340 -0.324 0.000 0.268 460 R C 0.849 177.194 176.300 0.075 0.000 1.044 460 R CA -0.244 55.886 56.100 0.050 0.000 1.105 460 R CB 0.281 30.591 30.300 0.016 0.000 0.989 460 R HN 0.232 nan 8.270 nan 0.000 0.447 461 V N 6.044 126.009 119.914 0.086 0.000 2.585 461 V HA 0.068 3.994 4.120 -0.324 0.000 0.296 461 V C -1.369 174.697 176.094 -0.045 0.000 1.035 461 V CA -0.945 61.414 62.300 0.097 0.000 1.084 461 V CB 0.657 32.561 31.823 0.136 0.000 0.953 461 V HN 0.685 nan 8.190 nan 0.000 0.483 462 P HA 0.116 nan 4.420 nan 0.000 0.272 462 P C -0.687 176.510 177.300 -0.171 0.000 1.240 462 P CA -0.179 62.714 63.100 -0.345 0.000 0.791 462 P CB 0.121 31.444 31.700 -0.629 0.000 0.978 463 Y N -3.264 116.952 120.300 -0.140 0.000 3.078 463 Y HA -0.156 4.198 4.550 -0.327 0.000 0.202 463 Y C -1.657 174.209 175.900 -0.056 0.000 1.322 463 Y CA -0.276 57.780 58.100 -0.074 0.000 1.118 463 Y CB -2.983 35.422 38.460 -0.092 0.000 1.343 463 Y HN 0.364 nan 8.280 nan 0.000 0.499 464 P HA 0.174 nan 4.420 nan 0.000 0.260 464 P C 1.201 178.521 177.300 0.033 0.000 1.172 464 P CA 2.025 65.143 63.100 0.030 0.000 0.760 464 P CB 0.754 32.460 31.700 0.010 0.000 0.773 465 G N 2.168 110.983 108.800 0.025 0.000 2.195 465 G HA2 -0.249 3.517 3.960 -0.324 0.000 0.246 465 G HA3 -0.249 3.517 3.960 -0.324 0.000 0.246 465 G C 0.038 174.935 174.900 -0.004 0.000 0.984 465 G CA -0.225 44.880 45.100 0.008 0.000 0.633 465 G HN 0.484 nan 8.290 nan 0.000 0.525 466 M N 1.627 121.229 119.600 0.003 0.000 2.238 466 M HA 0.566 4.851 4.480 -0.324 0.000 0.350 466 M C 0.935 177.217 176.300 -0.030 0.000 1.138 466 M CA -0.865 54.416 55.300 -0.032 0.000 1.040 466 M CB 2.060 34.627 32.600 -0.055 0.000 1.639 466 M HN 0.377 nan 8.290 nan 0.000 0.451 467 V N 0.892 120.779 119.914 -0.044 0.000 3.214 467 V HA 0.323 4.249 4.120 -0.324 0.000 0.306 467 V C 1.012 177.067 176.094 -0.065 0.000 1.078 467 V CA -0.600 61.679 62.300 -0.036 0.000 1.077 467 V CB 0.477 32.284 31.823 -0.027 0.000 1.121 467 V HN 0.851 nan 8.190 nan 0.000 0.468 468 N N 0.932 119.605 118.700 -0.045 0.000 2.036 468 N HA -0.203 4.342 4.740 -0.324 0.000 0.195 468 N C 1.742 177.194 175.510 -0.096 0.000 1.037 468 N CA 2.279 55.292 53.050 -0.062 0.000 0.855 468 N CB -0.824 37.652 38.487 -0.018 0.000 1.033 468 N HN 0.775 nan 8.380 nan 0.000 0.423 469 R N 1.243 121.697 120.500 -0.076 0.000 2.105 469 R HA -0.053 4.093 4.340 -0.324 0.000 0.239 469 R C 2.013 178.249 176.300 -0.107 0.000 1.135 469 R CA 1.315 57.366 56.100 -0.082 0.000 0.967 469 R CB -0.254 30.010 30.300 -0.061 0.000 0.861 469 R HN 0.418 nan 8.270 nan 0.000 0.442 470 E N -0.739 119.392 120.200 -0.114 0.000 2.106 470 E HA -0.136 4.020 4.350 -0.324 0.000 0.192 470 E C 1.676 178.156 176.600 -0.199 0.000 0.984 470 E CA 1.210 57.528 56.400 -0.137 0.000 0.806 470 E CB 0.176 29.802 29.700 -0.123 0.000 0.750 470 E HN 0.176 nan 8.360 nan 0.000 0.458 471 V N 1.180 120.946 119.914 -0.248 0.000 2.295 471 V HA -0.250 3.675 4.120 -0.324 0.000 0.246 471 V C 2.398 178.303 176.094 -0.316 0.000 1.049 471 V CA 1.519 63.570 62.300 -0.414 0.000 1.024 471 V CB -0.417 31.075 31.823 -0.553 0.000 0.648 471 V HN 0.318 nan 8.190 nan 0.000 0.447 472 L N 0.277 121.366 121.223 -0.222 0.000 2.027 472 L HA -0.157 3.989 4.340 -0.324 0.000 0.206 472 L C 2.082 178.873 176.870 -0.132 0.000 1.074 472 L CA 2.101 56.837 54.840 -0.173 0.000 0.745 472 L CB -0.800 41.170 42.059 -0.147 0.000 0.898 472 L HN 0.300 nan 8.230 nan 0.000 0.433 473 D N -0.864 119.465 120.400 -0.118 0.000 2.123 473 D HA -0.194 4.251 4.640 -0.324 0.000 0.196 473 D C 2.211 178.469 176.300 -0.070 0.000 0.992 473 D CA 1.106 55.054 54.000 -0.087 0.000 0.833 473 D CB -0.111 40.640 40.800 -0.082 0.000 0.954 473 D HN 0.410 nan 8.370 nan 0.000 0.455 474 Q N 0.067 119.809 119.800 -0.097 0.000 2.083 474 Q HA -0.023 4.123 4.340 -0.324 0.000 0.198 474 Q C 2.440 178.477 176.000 0.062 0.000 0.969 474 Q CA 0.435 56.201 55.803 -0.061 0.000 0.838 474 Q CB -0.189 28.424 28.738 -0.207 0.000 0.900 474 Q HN 0.220 nan 8.270 nan 0.000 0.436 475 V N 1.543 121.473 119.914 0.027 0.000 2.427 475 V HA -0.194 3.731 4.120 -0.324 0.000 0.248 475 V C 2.263 178.409 176.094 0.087 0.000 1.051 475 V CA 1.454 63.815 62.300 0.102 0.000 1.048 475 V CB -0.346 31.507 31.823 0.050 0.000 0.666 475 V HN 0.254 nan 8.190 nan 0.000 0.456 476 E N 0.388 120.599 120.200 0.018 0.000 2.118 476 E HA -0.182 3.974 4.350 -0.324 0.000 0.195 476 E C 2.349 178.973 176.600 0.041 0.000 0.992 476 E CA 1.130 57.538 56.400 0.014 0.000 0.804 476 E CB -0.253 29.434 29.700 -0.022 0.000 0.741 476 E HN 0.541 nan 8.360 nan 0.000 0.458 477 R N -0.914 119.613 120.500 0.045 0.000 2.307 477 R HA 0.011 4.157 4.340 -0.324 0.000 0.199 477 R C 1.205 177.556 176.300 0.086 0.000 1.000 477 R CA 0.660 56.793 56.100 0.055 0.000 1.023 477 R CB 0.237 30.562 30.300 0.042 0.000 0.908 477 R HN 0.262 nan 8.270 nan 0.000 0.473 478 G N -0.071 108.798 108.800 0.114 0.000 2.168 478 G HA2 -0.302 3.463 3.960 -0.324 0.000 0.197 478 G HA3 -0.302 3.463 3.960 -0.324 0.000 0.197 478 G C -0.172 174.811 174.900 0.138 0.000 0.997 478 G CA -0.325 44.847 45.100 0.120 0.000 0.658 478 G HN 0.376 nan 8.290 nan 0.000 0.513 479 Y N 2.469 122.799 120.300 0.049 0.000 2.597 479 Y HA 0.560 4.915 4.550 -0.325 0.000 0.336 479 Y C 0.537 176.474 175.900 0.062 0.000 1.216 479 Y CA 0.085 58.216 58.100 0.052 0.000 1.463 479 Y CB 0.516 38.997 38.460 0.036 0.000 1.303 479 Y HN 0.203 nan 8.280 nan 0.000 0.576 480 R N 5.944 126.009 120.500 -0.725 0.000 2.651 480 R HA 0.307 4.452 4.340 -0.324 0.000 0.278 480 R C -0.868 174.918 176.300 -0.858 0.000 1.010 480 R CA -1.161 54.597 56.100 -0.571 0.000 0.896 480 R CB 1.648 31.841 30.300 -0.178 0.000 1.211 480 R HN 0.879 nan 8.270 nan 0.000 0.456 481 M N 4.217 123.430 119.600 -0.645 0.000 2.245 481 M HA 0.040 4.326 4.480 -0.324 0.000 0.335 481 M C -1.597 174.663 176.300 -0.067 0.000 1.155 481 M CA -0.285 54.789 55.300 -0.376 0.000 1.055 481 M CB 0.120 32.456 32.600 -0.441 0.000 1.670 481 M HN 0.201 nan 8.290 nan 0.000 0.447 482 P HA 0.072 nan 4.420 nan 0.000 0.277 482 P C -0.738 176.274 177.300 -0.480 0.000 1.271 482 P CA -0.718 62.259 63.100 -0.205 0.000 0.795 482 P CB 0.545 32.162 31.700 -0.137 0.000 1.101 483 C N 2.248 120.978 119.300 -0.950 0.000 2.592 483 C HA 0.151 4.417 4.460 -0.324 0.000 0.408 483 C C -1.907 172.929 174.990 -0.257 0.000 1.436 483 C CA -0.862 57.718 59.018 -0.729 0.000 1.595 483 C CB -1.759 25.674 27.740 -0.512 0.000 2.487 483 C HN 0.381 nan 8.230 nan 0.000 0.610 484 P HA 0.218 nan 4.420 nan 0.000 0.268 484 P C -2.410 174.866 177.300 -0.040 0.000 1.205 484 P CA -0.689 62.374 63.100 -0.061 0.000 0.771 484 P CB -0.133 31.553 31.700 -0.024 0.000 0.858 485 P HA -0.110 nan 4.420 nan 0.000 0.263 485 P C 0.296 177.602 177.300 0.009 0.000 1.168 485 P CA 0.783 63.876 63.100 -0.012 0.000 0.759 485 P CB -0.022 31.672 31.700 -0.010 0.000 0.782 486 E N -1.938 118.274 120.200 0.021 0.000 3.760 486 E HA -0.292 3.863 4.350 -0.324 0.000 0.317 486 E C 0.229 176.876 176.600 0.080 0.000 0.730 486 E CA 0.704 57.135 56.400 0.051 0.000 1.106 486 E CB -1.678 28.054 29.700 0.054 0.000 1.574 486 E HN 0.550 nan 8.360 nan 0.000 0.451 487 C N 1.874 121.207 119.300 0.055 0.000 2.585 487 C HA 0.339 4.605 4.460 -0.324 0.000 0.406 487 C C -2.044 173.001 174.990 0.091 0.000 1.312 487 C CA -1.622 57.439 59.018 0.072 0.000 1.924 487 C CB -0.158 27.605 27.740 0.038 0.000 2.578 487 C HN 0.032 nan 8.230 nan 0.000 0.580 488 P HA 0.269 nan 4.420 nan 0.000 0.271 488 P C 0.691 178.078 177.300 0.146 0.000 1.216 488 P CA 0.659 63.854 63.100 0.158 0.000 0.776 488 P CB 0.484 32.325 31.700 0.234 0.000 0.881 489 E N 1.835 122.107 120.200 0.120 0.000 2.130 489 E HA -0.260 3.896 4.350 -0.324 0.000 0.196 489 E C 1.908 178.594 176.600 0.145 0.000 0.998 489 E CA 2.262 58.739 56.400 0.128 0.000 0.806 489 E CB -1.566 28.190 29.700 0.093 0.000 0.738 489 E HN 0.602 nan 8.360 nan 0.000 0.459 490 S N -0.015 115.778 115.700 0.155 0.000 2.400 490 S HA -0.095 4.180 4.470 -0.324 0.000 0.232 490 S C 2.095 176.857 174.600 0.271 0.000 1.025 490 S CA 1.462 59.782 58.200 0.201 0.000 0.993 490 S CB -0.270 63.043 63.200 0.188 0.000 0.808 490 S HN 0.407 nan 8.310 nan 0.000 0.478 491 L N 1.608 122.988 121.223 0.262 0.000 2.131 491 L HA 0.076 4.222 4.340 -0.324 0.000 0.206 491 L C 2.533 179.411 176.870 0.013 0.000 1.087 491 L CA 1.851 56.775 54.840 0.140 0.000 0.767 491 L CB -1.060 41.015 42.059 0.027 0.000 0.917 491 L HN 0.532 nan 8.230 nan 0.000 0.441 492 H N -1.226 117.817 119.070 -0.045 0.000 2.423 492 H HA -0.175 4.186 4.556 -0.325 0.000 0.297 492 H C 1.596 176.827 175.328 -0.162 0.000 1.075 492 H CA 1.597 57.582 56.048 -0.105 0.000 1.342 492 H CB 0.287 30.024 29.762 -0.041 0.000 1.395 492 H HN 0.507 nan 8.280 nan 0.000 0.530 493 D N 0.220 120.524 120.400 -0.161 0.000 2.178 493 D HA -0.147 4.298 4.640 -0.324 0.000 0.201 493 D C 2.398 178.494 176.300 -0.340 0.000 0.980 493 D CA 0.660 54.522 54.000 -0.230 0.000 0.842 493 D CB -0.161 40.590 40.800 -0.082 0.000 0.948 493 D HN 0.332 nan 8.370 nan 0.000 0.472 494 L N -0.120 120.904 121.223 -0.332 0.000 2.027 494 L HA -0.049 4.097 4.340 -0.324 0.000 0.206 494 L C 2.302 178.834 176.870 -0.563 0.000 1.074 494 L CA 1.490 56.063 54.840 -0.444 0.000 0.745 494 L CB -0.428 41.372 42.059 -0.432 0.000 0.898 494 L HN 0.133 nan 8.230 nan 0.000 0.433 495 M N -1.797 117.387 119.600 -0.693 0.000 2.082 495 M HA -0.325 3.961 4.480 -0.324 0.000 0.258 495 M C 2.424 177.767 176.300 -1.595 0.000 1.069 495 M CA 2.078 56.622 55.300 -1.259 0.000 1.102 495 M CB -0.955 30.864 32.600 -1.301 0.000 1.336 495 M HN 0.377 nan 8.290 nan 0.000 0.404 496 C N 0.253 118.929 119.300 -1.039 0.000 2.411 496 C HA -0.164 4.102 4.460 -0.324 0.000 0.279 496 C C 2.704 177.428 174.990 -0.444 0.000 1.288 496 C CA 0.978 59.633 59.018 -0.605 0.000 1.764 496 C CB -1.138 26.340 27.740 -0.438 0.000 1.974 496 C HN 0.569 nan 8.230 nan 0.000 0.498 497 Q N -0.955 118.566 119.800 -0.464 0.000 2.079 497 Q HA -0.166 3.979 4.340 -0.324 0.000 0.200 497 Q C 2.280 178.063 176.000 -0.361 0.000 0.974 497 Q CA 1.720 57.311 55.803 -0.355 0.000 0.840 497 Q CB -0.257 28.268 28.738 -0.355 0.000 0.898 497 Q HN 0.702 nan 8.270 nan 0.000 0.430 498 C N -0.373 118.612 119.300 -0.525 0.000 2.419 498 C HA -0.103 4.162 4.460 -0.324 0.000 0.283 498 C C 1.191 175.943 174.990 -0.396 0.000 1.373 498 C CA 0.067 58.809 59.018 -0.460 0.000 1.781 498 C CB -0.842 26.573 27.740 -0.543 0.000 1.886 498 C HN 0.614 nan 8.230 nan 0.000 0.520 499 W N 1.267 122.270 121.300 -0.496 0.000 3.194 499 W HA 0.310 4.769 4.660 -0.335 0.000 0.408 499 W C 0.657 177.046 176.519 -0.217 0.000 1.072 499 W CA -0.940 55.908 57.345 -0.828 0.000 1.953 499 W CB -0.979 27.837 29.460 -1.073 0.000 1.091 499 W HN 0.323 nan 8.180 nan 0.000 0.699 500 R N 0.989 121.546 120.500 0.095 0.000 2.623 500 R HA 0.143 4.288 4.340 -0.324 0.000 0.271 500 R C 1.715 178.182 176.300 0.277 0.000 1.043 500 R CA 0.739 56.920 56.100 0.135 0.000 1.083 500 R CB 0.464 30.781 30.300 0.027 0.000 0.974 500 R HN 0.062 nan 8.270 nan 0.000 0.436 501 K N 2.546 123.076 120.400 0.217 0.000 2.103 501 K HA -0.117 4.009 4.320 -0.324 0.000 0.207 501 K C 0.581 177.256 176.600 0.126 0.000 1.048 501 K CA 1.611 58.016 56.287 0.195 0.000 0.930 501 K CB -0.360 32.214 32.500 0.123 0.000 0.716 501 K HN 0.621 nan 8.250 nan 0.000 0.444 502 D N 0.369 120.820 120.400 0.085 0.000 2.347 502 D HA 0.176 4.621 4.640 -0.324 0.000 0.235 502 D C -1.871 174.459 176.300 0.050 0.000 1.149 502 D CA -1.868 52.159 54.000 0.044 0.000 0.850 502 D CB 1.664 42.473 40.800 0.016 0.000 1.061 502 D HN 0.009 nan 8.370 nan 0.000 0.487 503 P HA -0.210 nan 4.420 nan 0.000 0.216 503 P C 1.253 178.564 177.300 0.018 0.000 1.157 503 P CA 1.681 64.812 63.100 0.052 0.000 0.880 503 P CB 0.286 32.001 31.700 0.025 0.000 0.791 504 E N 0.159 120.358 120.200 -0.001 0.000 2.409 504 E HA -0.182 3.973 4.350 -0.324 0.000 0.198 504 E C 1.659 178.235 176.600 -0.041 0.000 1.024 504 E CA 0.936 57.324 56.400 -0.020 0.000 0.861 504 E CB -1.095 28.593 29.700 -0.020 0.000 0.788 504 E HN 0.363 nan 8.360 nan 0.000 0.521 505 E N -0.338 119.840 120.200 -0.037 0.000 2.479 505 E HA 0.102 4.258 4.350 -0.324 0.000 0.193 505 E C 0.234 176.772 176.600 -0.103 0.000 1.049 505 E CA -0.079 56.281 56.400 -0.067 0.000 0.870 505 E CB 0.235 29.905 29.700 -0.050 0.000 0.944 505 E HN 0.452 nan 8.360 nan 0.000 0.492 506 R N 2.015 122.464 120.500 -0.085 0.000 2.539 506 R HA 0.182 4.328 4.340 -0.324 0.000 0.275 506 R C -2.094 174.082 176.300 -0.207 0.000 1.077 506 R CA -1.442 54.578 56.100 -0.134 0.000 1.097 506 R CB 0.165 30.425 30.300 -0.066 0.000 1.018 506 R HN -0.040 nan 8.270 nan 0.000 0.483 507 P HA -0.006 nan 4.420 nan 0.000 0.274 507 P C -0.322 176.807 177.300 -0.285 0.000 1.246 507 P CA -0.361 62.529 63.100 -0.351 0.000 0.795 507 P CB 0.530 31.953 31.700 -0.462 0.000 1.006 508 T N -2.031 112.416 114.554 -0.178 0.000 2.788 508 T HA 0.176 4.332 4.350 -0.324 0.000 0.287 508 T C 1.048 175.636 174.700 -0.187 0.000 1.007 508 T CA -0.074 61.948 62.100 -0.131 0.000 1.005 508 T CB -0.143 68.733 68.868 0.013 0.000 1.012 508 T HN 0.119 nan 8.240 nan 0.000 0.530 509 F N 0.913 120.837 119.950 -0.042 0.000 2.206 509 F HA 0.130 4.479 4.527 -0.296 0.000 0.298 509 F C 3.133 178.901 175.800 -0.055 0.000 1.090 509 F CA 1.639 59.570 58.000 -0.115 0.000 1.323 509 F CB -1.304 37.615 39.000 -0.134 0.000 1.028 509 F HN 0.875 nan 8.300 nan 0.000 0.492 510 E N 0.025 120.326 120.200 0.169 0.000 2.070 510 E HA -0.337 3.818 4.350 -0.324 0.000 0.197 510 E C 1.969 178.629 176.600 0.101 0.000 1.004 510 E CA 1.949 58.420 56.400 0.120 0.000 0.805 510 E CB -1.878 27.889 29.700 0.111 0.000 0.744 510 E HN 0.628 nan 8.360 nan 0.000 0.451 511 Y N 0.670 120.966 120.300 -0.006 0.000 2.097 511 Y HA -0.122 4.231 4.550 -0.327 0.000 0.282 511 Y C 2.384 178.288 175.900 0.006 0.000 1.152 511 Y CA 2.180 60.273 58.100 -0.012 0.000 1.136 511 Y CB -0.334 38.087 38.460 -0.065 0.000 0.975 511 Y HN 0.196 nan 8.280 nan 0.000 0.498 512 L N 0.247 121.520 121.223 0.083 0.000 2.042 512 L HA -0.291 3.855 4.340 -0.324 0.000 0.210 512 L C 2.752 179.641 176.870 0.031 0.000 1.076 512 L CA 1.943 56.786 54.840 0.004 0.000 0.749 512 L CB -0.739 41.215 42.059 -0.176 0.000 0.893 512 L HN 0.369 nan 8.230 nan 0.000 0.432 513 Q N -0.042 119.772 119.800 0.024 0.000 2.030 513 Q HA -0.264 3.881 4.340 -0.324 0.000 0.204 513 Q C 2.315 178.338 176.000 0.039 0.000 0.986 513 Q CA 2.009 57.844 55.803 0.053 0.000 0.843 513 Q CB -0.129 28.647 28.738 0.062 0.000 0.904 513 Q HN 0.531 nan 8.270 nan 0.000 0.420 514 A N 0.267 123.079 122.820 -0.012 0.000 1.908 514 A HA -0.206 3.919 4.320 -0.324 0.000 0.218 514 A C 1.867 179.414 177.584 -0.061 0.000 1.181 514 A CA 1.440 53.449 52.037 -0.047 0.000 0.627 514 A CB -1.019 17.927 19.000 -0.088 0.000 0.818 514 A HN 0.624 nan 8.150 nan 0.000 0.445 515 F N 0.498 120.281 119.950 -0.278 0.000 2.102 515 F HA -0.122 4.209 4.527 -0.327 0.000 0.298 515 F C 1.872 177.645 175.800 -0.045 0.000 1.105 515 F CA 1.826 59.691 58.000 -0.226 0.000 1.239 515 F CB -0.236 38.562 39.000 -0.335 0.000 0.991 515 F HN 0.141 nan 8.300 nan 0.000 0.474 516 L N 0.067 121.402 121.223 0.185 0.000 2.056 516 L HA -0.165 3.980 4.340 -0.324 0.000 0.207 516 L C 2.346 179.239 176.870 0.038 0.000 1.078 516 L CA 1.528 56.430 54.840 0.103 0.000 0.749 516 L CB -0.870 41.283 42.059 0.158 0.000 0.901 516 L HN 0.123 nan 8.230 nan 0.000 0.433 517 E N 0.195 120.420 120.200 0.041 0.000 2.085 517 E HA -0.239 3.917 4.350 -0.324 0.000 0.194 517 E C 1.238 177.846 176.600 0.013 0.000 0.994 517 E CA 1.498 57.922 56.400 0.040 0.000 0.801 517 E CB -0.074 29.645 29.700 0.033 0.000 0.743 517 E HN 0.452 nan 8.360 nan 0.000 0.453 518 D N -0.858 119.503 120.400 -0.065 0.000 2.340 518 D HA -0.045 4.401 4.640 -0.324 0.000 0.220 518 D C 1.114 177.301 176.300 -0.189 0.000 1.039 518 D CA 0.070 54.004 54.000 -0.110 0.000 0.866 518 D CB -0.103 40.607 40.800 -0.151 0.000 0.913 518 D HN 0.175 nan 8.370 nan 0.000 0.523 519 Y N 0.556 120.620 120.300 -0.393 0.000 2.069 519 Y HA -0.321 4.038 4.550 -0.318 0.000 0.278 519 Y C 1.483 177.017 175.900 -0.609 0.000 1.175 519 Y CA 1.743 59.441 58.100 -0.670 0.000 1.134 519 Y CB -0.380 37.601 38.460 -0.799 0.000 0.965 519 Y HN -0.069 nan 8.280 nan 0.000 0.498 520 F N -1.284 118.624 119.950 -0.070 0.000 2.604 520 F HA -0.077 4.254 4.527 -0.327 0.000 0.298 520 F C 2.176 177.911 175.800 -0.108 0.000 1.131 520 F CA 1.390 59.336 58.000 -0.090 0.000 1.457 520 F CB -0.483 38.516 39.000 -0.001 0.000 1.095 520 F HN -0.023 nan 8.300 nan 0.000 0.574 521 T N -2.203 112.335 114.554 -0.026 0.000 3.045 521 T HA -0.015 4.141 4.350 -0.324 0.000 0.239 521 T C 2.091 176.718 174.700 -0.123 0.000 1.008 521 T CA 1.055 63.129 62.100 -0.042 0.000 1.143 521 T CB -0.047 68.808 68.868 -0.020 0.000 0.894 521 T HN 0.050 nan 8.240 nan 0.000 0.451 522 S N 1.047 116.624 115.700 -0.205 0.000 2.421 522 S HA 0.019 4.294 4.470 -0.324 0.000 0.224 522 S C 2.080 176.499 174.600 -0.301 0.000 1.035 522 S CA 0.878 58.945 58.200 -0.223 0.000 0.953 522 S CB -0.118 62.944 63.200 -0.231 0.000 0.810 522 S HN 0.435 nan 8.310 nan 0.000 0.497 523 T N 0.867 115.111 114.554 -0.516 0.000 3.071 523 T HA 0.177 4.333 4.350 -0.324 0.000 0.239 523 T C 0.326 174.693 174.700 -0.556 0.000 0.997 523 T CA 0.388 62.121 62.100 -0.612 0.000 1.134 523 T CB 0.150 68.426 68.868 -0.987 0.000 0.928 523 T HN 0.080 nan 8.240 nan 0.000 0.453 524 E N 1.826 121.620 120.200 -0.676 0.000 3.406 524 E HA 0.214 4.370 4.350 -0.324 0.000 0.210 524 E C -2.113 174.466 176.600 -0.034 0.000 1.167 524 E CA -1.716 54.506 56.400 -0.296 0.000 1.132 524 E CB 1.154 30.717 29.700 -0.228 0.000 1.309 524 E HN 0.322 nan 8.360 nan 0.000 0.424 525 P HA -0.090 nan 4.420 nan 0.000 0.234 525 P C 0.793 178.149 177.300 0.093 0.000 1.167 525 P CA 0.938 64.062 63.100 0.040 0.000 0.763 525 P CB 0.300 31.997 31.700 -0.006 0.000 0.835 526 Q N -0.926 118.931 119.800 0.095 0.000 2.165 526 Q HA 0.144 4.290 4.340 -0.324 0.000 0.245 526 Q C 0.033 176.099 176.000 0.110 0.000 0.841 526 Q CA -0.873 54.979 55.803 0.081 0.000 1.078 526 Q CB -1.259 27.500 28.738 0.034 0.000 1.169 526 Q HN 0.377 nan 8.270 nan 0.000 0.475 527 Y N 1.972 122.335 120.300 0.105 0.000 2.712 527 Y HA 0.291 4.649 4.550 -0.321 0.000 0.333 527 Y C 0.038 175.999 175.900 0.102 0.000 1.225 527 Y CA 0.446 58.638 58.100 0.154 0.000 1.499 527 Y CB 0.872 39.541 38.460 0.349 0.000 1.288 527 Y HN 0.296 nan 8.280 nan 0.000 0.575 528 Q N 8.018 127.241 119.800 -0.963 0.000 2.337 528 Q HA 0.335 4.480 4.340 -0.324 0.000 0.270 528 Q C -2.612 172.756 176.000 -1.054 0.000 1.043 528 Q CA -2.142 53.148 55.803 -0.854 0.000 0.794 528 Q CB 2.023 30.556 28.738 -0.341 0.000 1.281 528 Q HN 0.589 nan 8.270 nan 0.000 0.446 529 P HA 0.067 nan 4.420 nan 0.000 0.268 529 P C -0.144 177.097 177.300 -0.099 0.000 1.204 529 P CA 0.230 63.217 63.100 -0.190 0.000 0.768 529 P CB 0.872 32.564 31.700 -0.013 0.000 0.842 530 G N 1.351 110.151 108.800 -0.000 0.000 2.736 530 G HA2 0.453 4.219 3.960 -0.324 0.000 0.229 530 G HA3 0.453 4.219 3.960 -0.324 0.000 0.229 530 G C 1.129 176.035 174.900 0.011 0.000 1.380 530 G CA 0.200 45.300 45.100 0.001 0.000 1.040 530 G HN 0.405 nan 8.290 nan 0.000 0.568 531 E N -0.749 119.454 120.200 0.005 0.000 2.150 531 E HA -0.072 4.083 4.350 -0.324 0.000 0.193 531 E C 1.795 178.392 176.600 -0.004 0.000 0.985 531 E CA 1.686 58.084 56.400 -0.004 0.000 0.814 531 E CB -0.397 29.296 29.700 -0.011 0.000 0.752 531 E HN 0.507 nan 8.360 nan 0.000 0.466 532 N N -1.854 116.852 118.700 0.010 0.000 2.445 532 N HA 0.262 4.807 4.740 -0.324 0.000 0.204 532 N C 0.321 175.854 175.510 0.038 0.000 1.098 532 N CA 0.038 53.092 53.050 0.007 0.000 0.859 532 N CB 1.129 39.616 38.487 0.000 0.000 1.249 532 N HN 0.249 nan 8.380 nan 0.000 0.462 533 L N 0.000 121.269 121.223 0.077 0.000 2.949 533 L HA 0.000 4.146 4.340 -0.324 0.000 0.249 533 L CA 0.000 54.921 54.840 0.135 0.000 0.813 533 L CB 0.000 42.135 42.059 0.126 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502