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 3f6x_1_A DATA FIRST_RESID 255 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG QGCFGEVWMG TWNGTTRVAI KTLXXXXXSP DATA SEQUENCE EAFLQEAQVM KKLRHEKLVQ LYAVVSEEPI YIVTEYMSKG SLLDFLKGEM DATA SEQUENCE GKYLRLPQLV DMAAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE FGLARLIEXX XXXXXXXXKF PIKWTAPEAA LYGRFTIKSD VWSFGILLTE DATA SEQUENCE LTTKGRVPYP GMVNREVLDQ VERGYRMPCP PECPESLHDL MCQCWRKDPE DATA SEQUENCE ERPTFEYLQA FLEDYFTSTE PQYQPGENL 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 255 L HA 0.000 nan 4.340 nan 0.000 0.249 255 L C 0.000 176.882 176.870 0.020 0.000 1.165 255 L CA 0.000 54.850 54.840 0.017 0.000 0.813 255 L CB 0.000 42.067 42.059 0.014 0.000 0.961 256 A N 1.589 124.422 122.820 0.022 0.000 2.798 256 A HA 0.662 4.788 4.320 -0.323 0.000 0.316 256 A C 0.605 178.210 177.584 0.034 0.000 1.506 256 A CA -0.449 51.603 52.037 0.025 0.000 1.162 256 A CB -0.137 18.877 19.000 0.023 0.000 1.138 256 A HN 0.543 nan 8.150 nan 0.000 0.532 257 K N 1.631 122.054 120.400 0.038 0.000 2.126 257 K HA 0.300 4.426 4.320 -0.323 0.000 0.257 257 K C -0.087 176.551 176.600 0.064 0.000 1.007 257 K CA -0.374 55.946 56.287 0.053 0.000 0.928 257 K CB 0.860 33.393 32.500 0.055 0.000 1.013 257 K HN 0.803 nan 8.250 nan 0.000 0.473 258 D N -1.042 119.415 120.400 0.094 0.000 2.529 258 D HA 0.287 4.733 4.640 -0.323 0.000 0.273 258 D C 0.792 177.149 176.300 0.095 0.000 1.197 258 D CA -0.570 53.492 54.000 0.103 0.000 1.070 258 D CB 0.176 41.072 40.800 0.159 0.000 1.134 258 D HN 0.302 nan 8.370 nan 0.000 0.590 259 A N -1.017 121.825 122.820 0.037 0.000 2.131 259 A HA -0.094 4.032 4.320 -0.323 0.000 0.220 259 A C 1.750 179.301 177.584 -0.055 0.000 1.158 259 A CA 0.810 52.816 52.037 -0.052 0.000 0.665 259 A CB -1.201 17.703 19.000 -0.160 0.000 0.795 259 A HN 0.683 nan 8.150 nan 0.000 0.460 260 W N 0.068 121.388 121.300 0.033 0.000 2.467 260 W HA 0.116 4.587 4.660 -0.314 0.000 0.275 260 W C 1.043 177.581 176.519 0.033 0.000 1.239 260 W CA 0.547 57.911 57.345 0.031 0.000 1.266 260 W CB 0.069 29.531 29.460 0.004 0.000 1.112 260 W HN 0.288 nan 8.180 nan 0.000 0.576 261 E N 1.772 122.113 120.200 0.235 0.000 2.413 261 E HA 0.197 4.353 4.350 -0.323 0.000 0.263 261 E C -0.135 176.550 176.600 0.142 0.000 1.015 261 E CA 0.351 56.844 56.400 0.154 0.000 0.916 261 E CB 0.136 29.901 29.700 0.107 0.000 0.947 261 E HN 0.255 nan 8.360 nan 0.000 0.440 262 I N 0.052 120.701 120.570 0.131 0.000 3.195 262 I HA 0.659 4.635 4.170 -0.323 0.000 0.313 262 I C -2.587 173.596 176.117 0.111 0.000 1.237 262 I CA -2.596 58.797 61.300 0.155 0.000 0.963 262 I CB 2.595 40.749 38.000 0.256 0.000 1.278 262 I HN 0.345 nan 8.210 nan 0.000 0.460 263 P HA 0.365 nan 4.420 nan 0.000 0.292 263 P C -0.289 177.058 177.300 0.078 0.000 1.287 263 P CA -0.524 62.619 63.100 0.072 0.000 0.800 263 P CB 1.720 33.458 31.700 0.063 0.000 0.945 264 R N 1.862 122.374 120.500 0.021 0.000 2.133 264 R HA -0.222 3.924 4.340 -0.323 0.000 0.247 264 R C 1.330 177.664 176.300 0.056 0.000 1.151 264 R CA 1.579 57.681 56.100 0.003 0.000 0.971 264 R CB -0.961 29.286 30.300 -0.088 0.000 0.866 264 R HN 0.383 nan 8.270 nan 0.000 0.447 265 E N 0.981 121.211 120.200 0.048 0.000 2.267 265 E HA -0.138 4.018 4.350 -0.323 0.000 0.197 265 E C 1.786 178.439 176.600 0.088 0.000 0.998 265 E CA 1.632 58.065 56.400 0.054 0.000 0.830 265 E CB -0.069 29.652 29.700 0.036 0.000 0.751 265 E HN 0.552 nan 8.360 nan 0.000 0.491 266 S N -0.836 114.947 115.700 0.139 0.000 2.593 266 S HA 0.127 4.403 4.470 -0.323 0.000 0.217 266 S C 0.566 175.346 174.600 0.300 0.000 0.966 266 S CA -0.130 58.190 58.200 0.200 0.000 0.914 266 S CB 0.041 63.402 63.200 0.268 0.000 0.776 266 S HN 0.027 nan 8.310 nan 0.000 0.523 267 L N 1.875 123.238 121.223 0.234 0.000 2.342 267 L HA 0.665 4.811 4.340 -0.323 0.000 0.271 267 L C -0.204 176.757 176.870 0.151 0.000 1.008 267 L CA -1.036 53.940 54.840 0.226 0.000 0.818 267 L CB 1.934 44.127 42.059 0.222 0.000 1.296 267 L HN 0.273 nan 8.230 nan 0.000 0.427 268 R N 2.740 123.315 120.500 0.126 0.000 3.039 268 R HA 0.410 4.556 4.340 -0.323 0.000 0.264 268 R C -1.618 174.717 176.300 0.059 0.000 1.708 268 R CA -0.729 55.416 56.100 0.075 0.000 1.134 268 R CB 0.052 30.392 30.300 0.067 0.000 1.386 268 R HN 0.512 nan 8.270 nan 0.000 0.477 269 L N 1.841 123.068 121.223 0.006 0.000 2.540 269 L HA 0.140 4.286 4.340 -0.323 0.000 0.276 269 L C 0.695 177.647 176.870 0.136 0.000 1.212 269 L CA -0.023 54.844 54.840 0.046 0.000 0.893 269 L CB 0.389 42.348 42.059 -0.167 0.000 1.138 269 L HN 0.686 nan 8.230 nan 0.000 0.491 270 E N 2.541 122.867 120.200 0.211 0.000 2.075 270 E HA 0.113 4.269 4.350 -0.323 0.000 0.193 270 E C 0.149 176.932 176.600 0.305 0.000 0.950 270 E CA 0.368 56.884 56.400 0.194 0.000 0.859 270 E CB 0.254 30.016 29.700 0.105 0.000 0.846 270 E HN 0.563 nan 8.360 nan 0.000 0.467 271 V N 0.761 120.819 119.914 0.239 0.000 3.093 271 V HA 0.325 4.251 4.120 -0.323 0.000 0.320 271 V C -0.160 175.863 176.094 -0.118 0.000 1.093 271 V CA -1.049 61.307 62.300 0.094 0.000 1.016 271 V CB 1.637 33.464 31.823 0.006 0.000 1.096 271 V HN 0.054 nan 8.190 nan 0.000 0.452 272 K N 0.133 120.189 120.400 -0.572 0.000 2.110 272 K HA 0.626 4.752 4.320 -0.323 0.000 0.263 272 K C -0.167 176.149 176.600 -0.473 0.000 0.975 272 K CA -0.592 55.059 56.287 -1.060 0.000 0.895 272 K CB 1.285 33.026 32.500 -1.265 0.000 1.060 272 K HN 0.656 nan 8.250 nan 0.000 0.448 273 L N 1.725 122.715 121.223 -0.389 0.000 2.817 273 L HA 0.385 4.531 4.340 -0.323 0.000 0.248 273 L C 0.528 177.313 176.870 -0.142 0.000 1.133 273 L CA -0.178 54.563 54.840 -0.166 0.000 0.935 273 L CB 1.229 43.262 42.059 -0.043 0.000 1.266 273 L HN 0.888 nan 8.230 nan 0.000 0.535 274 G N -0.150 108.532 108.800 -0.195 0.000 2.361 274 G HA2 0.225 3.991 3.960 -0.323 0.000 0.299 274 G HA3 0.225 3.991 3.960 -0.323 0.000 0.299 274 G C -1.613 173.229 174.900 -0.096 0.000 1.544 274 G CA -0.759 44.271 45.100 -0.117 0.000 0.860 274 G HN -0.071 nan 8.290 nan 0.000 0.610 275 Q N -0.867 118.896 119.800 -0.061 0.000 2.317 275 Q HA 0.666 4.812 4.340 -0.323 0.000 0.229 275 Q C 0.406 176.405 176.000 -0.002 0.000 0.984 275 Q CA -0.091 55.693 55.803 -0.032 0.000 0.911 275 Q CB 1.775 30.493 28.738 -0.033 0.000 1.217 275 Q HN 1.040 nan 8.270 nan 0.000 0.501 276 G N -0.993 107.815 108.800 0.014 0.000 2.698 276 G HA2 0.316 4.082 3.960 -0.323 0.000 0.293 276 G HA3 0.316 4.082 3.960 -0.323 0.000 0.293 276 G C -0.118 174.783 174.900 0.003 0.000 1.437 276 G CA -0.706 44.419 45.100 0.042 0.000 0.852 276 G HN 0.779 nan 8.290 nan 0.000 0.499 277 C N -0.224 119.074 119.300 -0.004 0.000 2.432 277 C HA 0.028 4.294 4.460 -0.323 0.000 0.277 277 C C 1.796 176.528 174.990 -0.431 0.000 1.249 277 C CA 0.762 59.627 59.018 -0.256 0.000 1.725 277 C CB -1.103 26.408 27.740 -0.382 0.000 2.028 277 C HN 0.561 nan 8.230 nan 0.000 0.477 278 F N 0.909 120.844 119.950 -0.024 0.000 2.639 278 F HA 0.489 4.823 4.527 -0.322 0.000 0.302 278 F C 1.162 176.864 175.800 -0.163 0.000 1.097 278 F CA 0.461 58.411 58.000 -0.083 0.000 1.294 278 F CB -0.532 38.460 39.000 -0.014 0.000 1.027 278 F HN 0.371 nan 8.300 nan 0.000 0.550 279 G N -0.450 108.391 108.800 0.067 0.000 2.368 279 G HA2 0.176 3.942 3.960 -0.323 0.000 0.302 279 G HA3 0.176 3.942 3.960 -0.323 0.000 0.302 279 G C -1.093 173.877 174.900 0.117 0.000 1.329 279 G CA -1.078 44.051 45.100 0.048 0.000 0.935 279 G HN -0.160 nan 8.290 nan 0.000 0.590 280 E N -1.489 118.803 120.200 0.154 0.000 2.961 280 E HA 0.744 4.900 4.350 -0.323 0.000 0.254 280 E C -0.397 176.318 176.600 0.193 0.000 1.192 280 E CA -0.749 55.750 56.400 0.165 0.000 1.069 280 E CB 1.466 31.325 29.700 0.264 0.000 1.338 280 E HN 0.749 nan 8.360 nan 0.000 0.596 281 V N 0.790 120.787 119.914 0.139 0.000 2.577 281 V HA 0.196 4.122 4.120 -0.323 0.000 0.294 281 V C -1.388 174.751 176.094 0.075 0.000 1.052 281 V CA -0.751 61.630 62.300 0.134 0.000 0.891 281 V CB 0.838 32.696 31.823 0.057 0.000 1.017 281 V HN 0.521 nan 8.190 nan 0.000 0.436 282 W N 3.981 125.254 121.300 -0.046 0.000 2.594 282 W HA 0.790 5.255 4.660 -0.326 0.000 0.365 282 W C 0.104 176.619 176.519 -0.006 0.000 1.196 282 W CA -0.965 56.360 57.345 -0.034 0.000 1.258 282 W CB 1.168 30.584 29.460 -0.074 0.000 1.405 282 W HN 0.315 nan 8.180 nan 0.000 0.640 283 M N 2.184 121.936 119.600 0.253 0.000 2.093 283 M HA 0.530 4.816 4.480 -0.323 0.000 0.297 283 M C -0.610 175.750 176.300 0.100 0.000 0.938 283 M CA -0.010 55.364 55.300 0.124 0.000 0.920 283 M CB 0.553 33.187 32.600 0.055 0.000 1.517 283 M HN 0.640 nan 8.290 nan 0.000 0.427 284 G N 2.961 111.805 108.800 0.072 0.000 3.247 284 G HA2 0.751 4.517 3.960 -0.323 0.000 0.226 284 G HA3 0.751 4.517 3.960 -0.323 0.000 0.226 284 G C -1.445 173.494 174.900 0.066 0.000 1.220 284 G CA -0.283 44.861 45.100 0.075 0.000 0.875 284 G HN 0.520 nan 8.290 nan 0.000 0.606 285 T N -0.051 114.569 114.554 0.109 0.000 2.861 285 T HA 0.435 4.591 4.350 -0.323 0.000 0.287 285 T C -1.879 172.973 174.700 0.253 0.000 1.003 285 T CA -0.168 62.020 62.100 0.145 0.000 0.977 285 T CB 2.103 71.027 68.868 0.093 0.000 0.996 285 T HN 0.462 nan 8.240 nan 0.000 0.448 286 W N 3.761 125.096 121.300 0.058 0.000 2.429 286 W HA 0.426 4.896 4.660 -0.318 0.000 0.314 286 W C 0.200 176.737 176.519 0.030 0.000 1.062 286 W CA -1.219 56.163 57.345 0.062 0.000 1.211 286 W CB -0.019 29.497 29.460 0.094 0.000 1.305 286 W HN 0.782 nan 8.180 nan 0.000 0.476 287 N N 3.421 122.092 118.700 -0.049 0.000 2.681 287 N HA -0.220 4.326 4.740 -0.323 0.000 0.250 287 N C 1.085 176.536 175.510 -0.098 0.000 1.133 287 N CA 2.000 54.920 53.050 -0.218 0.000 0.732 287 N CB -1.471 36.690 38.487 -0.544 0.000 1.107 287 N HN 1.219 nan 8.380 nan 0.000 0.559 288 G N -2.128 106.673 108.800 0.000 0.000 2.200 288 G HA2 -0.402 3.364 3.960 -0.323 0.000 0.267 288 G HA3 -0.402 3.364 3.960 -0.323 0.000 0.267 288 G C 0.865 175.759 174.900 -0.009 0.000 0.993 288 G CA 1.691 46.796 45.100 0.008 0.000 0.701 288 G HN 0.520 nan 8.290 nan 0.000 0.524 289 T N -1.147 113.390 114.554 -0.028 0.000 3.010 289 T HA 0.245 4.401 4.350 -0.323 0.000 0.252 289 T C 1.048 175.750 174.700 0.003 0.000 0.963 289 T CA 1.110 63.191 62.100 -0.031 0.000 0.952 289 T CB 0.582 69.403 68.868 -0.079 0.000 1.182 289 T HN 0.999 nan 8.240 nan 0.000 0.495 290 T N 1.344 115.918 114.554 0.034 0.000 2.758 290 T HA 0.570 4.726 4.350 -0.323 0.000 0.285 290 T C -0.348 174.471 174.700 0.198 0.000 0.981 290 T CA -0.830 61.341 62.100 0.118 0.000 0.965 290 T CB 1.737 70.694 68.868 0.148 0.000 0.927 290 T HN 0.173 nan 8.240 nan 0.000 0.448 291 R N 2.640 123.232 120.500 0.153 0.000 2.442 291 R HA 0.521 4.667 4.340 -0.323 0.000 0.291 291 R C -0.154 176.267 176.300 0.202 0.000 1.069 291 R CA -0.378 55.778 56.100 0.094 0.000 1.022 291 R CB 0.235 30.520 30.300 -0.025 0.000 0.976 291 R HN 0.742 nan 8.270 nan 0.000 0.443 292 V N 0.142 120.150 119.914 0.156 0.000 3.165 292 V HA 0.928 4.854 4.120 -0.323 0.000 0.309 292 V C -1.159 175.020 176.094 0.142 0.000 1.267 292 V CA -0.848 61.585 62.300 0.222 0.000 1.067 292 V CB 1.697 33.681 31.823 0.269 0.000 1.082 292 V HN 0.909 nan 8.190 nan 0.000 0.451 293 A N 1.170 124.072 122.820 0.137 0.000 2.355 293 A HA 0.964 5.090 4.320 -0.323 0.000 0.324 293 A C -0.842 176.770 177.584 0.048 0.000 1.117 293 A CA -0.777 51.342 52.037 0.137 0.000 0.785 293 A CB 1.169 20.262 19.000 0.155 0.000 1.254 293 A HN 1.004 nan 8.150 nan 0.000 0.453 294 I N 1.287 121.892 120.570 0.058 0.000 2.499 294 I HA 0.302 4.278 4.170 -0.323 0.000 0.288 294 I C -0.480 175.644 176.117 0.012 0.000 1.048 294 I CA -0.480 60.811 61.300 -0.015 0.000 1.062 294 I CB 2.411 40.345 38.000 -0.111 0.000 1.238 294 I HN 0.576 nan 8.210 nan 0.000 0.426 295 K N 5.434 125.838 120.400 0.007 0.000 2.257 295 K HA 0.310 4.436 4.320 -0.323 0.000 0.270 295 K C 0.445 177.150 176.600 0.175 0.000 1.098 295 K CA -0.377 55.970 56.287 0.099 0.000 0.943 295 K CB 1.104 33.652 32.500 0.081 0.000 1.316 295 K HN 0.742 nan 8.250 nan 0.000 0.447 296 T N 0.352 114.969 114.554 0.105 0.000 3.332 296 T HA 0.454 4.610 4.350 -0.323 0.000 0.367 296 T C 0.366 175.192 174.700 0.209 0.000 1.244 296 T CA -0.569 61.579 62.100 0.080 0.000 0.977 296 T CB 0.530 69.330 68.868 -0.113 0.000 1.784 296 T HN 0.465 nan 8.240 nan 0.000 0.553 304 P HA -0.002 nan 4.420 nan 0.000 0.214 304 P C 1.171 178.566 177.300 0.158 0.000 1.162 304 P CA 0.979 64.165 63.100 0.142 0.000 0.871 304 P CB 0.040 31.793 31.700 0.087 0.000 0.783 305 E N 0.251 120.507 120.200 0.093 0.000 2.153 305 E HA -0.127 4.029 4.350 -0.323 0.000 0.194 305 E C 1.994 178.627 176.600 0.055 0.000 0.988 305 E CA 1.021 57.458 56.400 0.062 0.000 0.811 305 E CB -0.324 29.400 29.700 0.040 0.000 0.746 305 E HN 0.132 nan 8.360 nan 0.000 0.466 306 A N 0.611 123.477 122.820 0.077 0.000 1.897 306 A HA -0.126 4.000 4.320 -0.323 0.000 0.215 306 A C 1.902 179.529 177.584 0.073 0.000 1.181 306 A CA 0.879 52.950 52.037 0.057 0.000 0.620 306 A CB -0.767 18.270 19.000 0.062 0.000 0.821 306 A HN 0.493 nan 8.150 nan 0.000 0.443 307 F N 0.547 120.478 119.950 -0.032 0.000 2.250 307 F HA -0.052 4.280 4.527 -0.326 0.000 0.301 307 F C 1.464 177.233 175.800 -0.051 0.000 1.077 307 F CA 1.096 59.069 58.000 -0.046 0.000 1.348 307 F CB -0.174 38.833 39.000 0.011 0.000 1.040 307 F HN 0.122 nan 8.300 nan 0.000 0.509 308 L N -0.018 121.132 121.223 -0.122 0.000 2.591 308 L HA -0.013 4.133 4.340 -0.323 0.000 0.228 308 L C 2.064 178.821 176.870 -0.190 0.000 1.133 308 L CA 0.028 54.735 54.840 -0.222 0.000 0.880 308 L CB -0.500 41.502 42.059 -0.095 0.000 1.033 308 L HN 0.069 nan 8.230 nan 0.000 0.450 309 Q N 0.439 120.151 119.800 -0.146 0.000 2.224 309 Q HA -0.228 3.918 4.340 -0.323 0.000 0.203 309 Q C 1.857 177.770 176.000 -0.144 0.000 0.970 309 Q CA 1.242 56.977 55.803 -0.114 0.000 0.865 309 Q CB 0.158 28.851 28.738 -0.076 0.000 0.922 309 Q HN 0.559 nan 8.270 nan 0.000 0.445 310 E N -0.652 119.429 120.200 -0.199 0.000 2.152 310 E HA -0.100 4.056 4.350 -0.323 0.000 0.192 310 E C 1.622 178.081 176.600 -0.236 0.000 0.983 310 E CA 0.767 57.062 56.400 -0.176 0.000 0.818 310 E CB 0.147 29.732 29.700 -0.192 0.000 0.758 310 E HN 0.300 nan 8.360 nan 0.000 0.467 311 A N 0.760 123.407 122.820 -0.287 0.000 1.929 311 A HA -0.155 3.971 4.320 -0.323 0.000 0.216 311 A C 2.081 179.454 177.584 -0.351 0.000 1.176 311 A CA 0.791 52.618 52.037 -0.350 0.000 0.628 311 A CB -0.258 18.546 19.000 -0.328 0.000 0.816 311 A HN 0.188 nan 8.150 nan 0.000 0.444 312 Q N 0.106 119.762 119.800 -0.239 0.000 2.045 312 Q HA -0.189 3.957 4.340 -0.323 0.000 0.206 312 Q C 2.442 178.335 176.000 -0.178 0.000 0.991 312 Q CA 2.312 58.011 55.803 -0.173 0.000 0.851 312 Q CB -1.340 27.341 28.738 -0.093 0.000 0.911 312 Q HN 0.775 nan 8.270 nan 0.000 0.418 313 V N -2.442 117.369 119.914 -0.172 0.000 2.453 313 V HA -0.132 3.794 4.120 -0.323 0.000 0.247 313 V C 2.244 178.080 176.094 -0.430 0.000 1.048 313 V CA 1.460 63.636 62.300 -0.208 0.000 1.049 313 V CB -0.757 30.991 31.823 -0.126 0.000 0.672 313 V HN 0.161 nan 8.190 nan 0.000 0.457 314 M N -0.078 119.233 119.600 -0.482 0.000 2.358 314 M HA -0.107 4.179 4.480 -0.323 0.000 0.264 314 M C 2.221 178.205 176.300 -0.527 0.000 1.064 314 M CA 1.754 56.700 55.300 -0.589 0.000 1.093 314 M CB -0.310 31.978 32.600 -0.520 0.000 1.401 314 M HN 0.366 nan 8.290 nan 0.000 0.440 315 K N -0.315 119.770 120.400 -0.525 0.000 2.155 315 K HA -0.064 4.062 4.320 -0.323 0.000 0.203 315 K C 1.911 178.446 176.600 -0.108 0.000 1.052 315 K CA 0.678 56.664 56.287 -0.502 0.000 0.948 315 K CB 0.113 32.303 32.500 -0.516 0.000 0.728 315 K HN 0.090 nan 8.250 nan 0.000 0.448 316 K N 0.616 120.930 120.400 -0.144 0.000 2.305 316 K HA 0.100 4.226 4.320 -0.323 0.000 0.199 316 K C 0.560 177.114 176.600 -0.077 0.000 1.047 316 K CA 0.432 56.685 56.287 -0.056 0.000 0.976 316 K CB 0.155 32.634 32.500 -0.036 0.000 0.765 316 K HN 0.124 nan 8.250 nan 0.000 0.474 317 L N 1.831 122.936 121.223 -0.196 0.000 2.292 317 L HA 0.306 4.452 4.340 -0.323 0.000 0.284 317 L C 0.327 177.206 176.870 0.016 0.000 1.065 317 L CA -0.596 54.207 54.840 -0.062 0.000 0.806 317 L CB 0.854 42.734 42.059 -0.298 0.000 1.175 317 L HN -0.203 nan 8.230 nan 0.000 0.431 318 R N 3.790 124.356 120.500 0.109 0.000 2.539 318 R HA 0.425 4.571 4.340 -0.323 0.000 0.295 318 R C -1.652 174.426 176.300 -0.371 0.000 1.138 318 R CA -0.529 55.536 56.100 -0.059 0.000 0.936 318 R CB 0.971 31.296 30.300 0.042 0.000 1.182 318 R HN 0.683 nan 8.270 nan 0.000 0.459 319 H N 1.733 120.519 119.070 -0.473 0.000 3.094 319 H HA 0.054 4.418 4.556 -0.320 0.000 0.346 319 H C 0.308 175.485 175.328 -0.253 0.000 1.238 319 H CA -0.077 55.640 56.048 -0.552 0.000 1.209 319 H CB 1.735 30.886 29.762 -1.018 0.000 1.911 319 H HN 0.665 nan 8.280 nan 0.000 0.540 320 E N 2.071 121.991 120.200 -0.466 0.000 2.265 320 E HA -0.112 4.044 4.350 -0.323 0.000 0.196 320 E C 0.170 176.758 176.600 -0.021 0.000 0.996 320 E CA 0.828 57.105 56.400 -0.205 0.000 0.832 320 E CB 0.232 29.785 29.700 -0.246 0.000 0.756 320 E HN 0.166 nan 8.360 nan 0.000 0.491 321 K N 0.423 120.942 120.400 0.199 0.000 2.437 321 K HA 0.245 4.371 4.320 -0.323 0.000 0.205 321 K C -0.628 176.049 176.600 0.128 0.000 1.026 321 K CA -0.181 56.211 56.287 0.176 0.000 1.153 321 K CB 0.491 33.120 32.500 0.215 0.000 0.863 321 K HN 0.101 nan 8.250 nan 0.000 0.502 322 L N 0.469 121.759 121.223 0.112 0.000 2.385 322 L HA 0.277 4.423 4.340 -0.323 0.000 0.273 322 L C -0.411 176.498 176.870 0.064 0.000 0.990 322 L CA -0.870 54.045 54.840 0.125 0.000 0.821 322 L CB 2.074 44.202 42.059 0.115 0.000 1.279 322 L HN -0.248 nan 8.230 nan 0.000 0.412 323 V N 3.336 123.300 119.914 0.085 0.000 2.475 323 V HA -0.028 3.898 4.120 -0.323 0.000 0.292 323 V C 0.511 176.571 176.094 -0.057 0.000 1.003 323 V CA -0.063 62.238 62.300 0.002 0.000 1.120 323 V CB 0.409 32.235 31.823 0.006 0.000 0.937 323 V HN 0.807 nan 8.190 nan 0.000 0.476 324 Q N 4.379 124.121 119.800 -0.095 0.000 2.313 324 Q HA 0.284 4.430 4.340 -0.323 0.000 0.266 324 Q C -0.683 175.189 176.000 -0.214 0.000 0.989 324 Q CA -0.134 55.613 55.803 -0.092 0.000 0.890 324 Q CB 1.100 29.871 28.738 0.054 0.000 1.200 324 Q HN 0.659 nan 8.270 nan 0.000 0.396 325 L N 5.326 126.455 121.223 -0.156 0.000 2.380 325 L HA 0.143 4.289 4.340 -0.323 0.000 0.273 325 L C -0.541 176.433 176.870 0.174 0.000 1.138 325 L CA 0.558 55.269 54.840 -0.215 0.000 0.832 325 L CB 0.349 42.109 42.059 -0.499 0.000 1.124 325 L HN 0.775 nan 8.230 nan 0.000 0.454 326 Y N 3.733 124.043 120.300 0.017 0.000 2.472 326 Y HA 0.645 5.006 4.550 -0.315 0.000 0.288 326 Y C 0.836 176.803 175.900 0.112 0.000 1.154 326 Y CA 0.041 58.179 58.100 0.064 0.000 1.238 326 Y CB -0.386 37.902 38.460 -0.287 0.000 1.287 326 Y HN 0.680 nan 8.280 nan 0.000 0.524 327 A N -0.761 122.097 122.820 0.064 0.000 2.602 327 A HA 0.734 4.860 4.320 -0.323 0.000 0.290 327 A C -1.909 175.686 177.584 0.017 0.000 1.114 327 A CA -0.517 51.576 52.037 0.092 0.000 0.683 327 A CB 1.340 20.213 19.000 -0.212 0.000 1.281 327 A HN -0.178 nan 8.150 nan 0.000 0.416 328 V N 0.540 120.502 119.914 0.081 0.000 2.623 328 V HA 0.455 4.381 4.120 -0.323 0.000 0.304 328 V C -0.811 175.314 176.094 0.052 0.000 1.054 328 V CA -0.551 61.763 62.300 0.022 0.000 0.882 328 V CB 1.830 33.636 31.823 -0.028 0.000 1.002 328 V HN 0.746 nan 8.190 nan 0.000 0.424 329 V N 3.734 123.678 119.914 0.050 0.000 2.304 329 V HA 0.198 4.124 4.120 -0.323 0.000 0.269 329 V C 1.114 177.222 176.094 0.024 0.000 1.036 329 V CA 0.113 62.428 62.300 0.026 0.000 0.840 329 V CB 1.140 32.947 31.823 -0.027 0.000 1.036 329 V HN 0.979 nan 8.190 nan 0.000 0.466 330 S N 2.898 118.612 115.700 0.023 0.000 2.607 330 S HA 0.069 4.345 4.470 -0.323 0.000 0.224 330 S C 0.795 175.408 174.600 0.022 0.000 0.969 330 S CA 0.264 58.481 58.200 0.028 0.000 0.927 330 S CB -0.100 63.117 63.200 0.029 0.000 0.772 330 S HN 0.748 nan 8.310 nan 0.000 0.533 331 E N 1.825 122.020 120.200 -0.008 0.000 2.284 331 E HA 0.287 4.443 4.350 -0.323 0.000 0.255 331 E C 0.056 176.633 176.600 -0.038 0.000 1.052 331 E CA -0.596 55.791 56.400 -0.022 0.000 0.904 331 E CB 0.526 30.201 29.700 -0.043 0.000 1.217 331 E HN 0.504 nan 8.360 nan 0.000 0.438 332 E N 0.912 121.087 120.200 -0.041 0.000 2.191 332 E HA 0.450 4.606 4.350 -0.323 0.000 0.278 332 E C -2.063 174.480 176.600 -0.096 0.000 0.972 332 E CA -1.906 54.468 56.400 -0.043 0.000 0.804 332 E CB 0.472 30.164 29.700 -0.014 0.000 1.110 332 E HN 0.116 nan 8.360 nan 0.000 0.394 333 P HA 0.155 nan 4.420 nan 0.000 0.271 333 P C -0.622 176.638 177.300 -0.066 0.000 1.226 333 P CA -0.347 62.732 63.100 -0.034 0.000 0.765 333 P CB 0.428 32.179 31.700 0.085 0.000 0.835 334 I N 4.234 124.881 120.570 0.128 0.000 2.581 334 I HA 0.047 4.023 4.170 -0.323 0.000 0.285 334 I C 0.776 177.215 176.117 0.537 0.000 1.129 334 I CA 0.157 61.603 61.300 0.242 0.000 1.397 334 I CB -0.768 37.441 38.000 0.348 0.000 1.399 334 I HN 0.316 nan 8.210 nan 0.000 0.537 335 Y N 5.760 126.134 120.300 0.123 0.000 2.618 335 Y HA 0.725 5.082 4.550 -0.322 0.000 0.326 335 Y C 0.240 176.141 175.900 0.002 0.000 1.168 335 Y CA -1.456 56.696 58.100 0.086 0.000 1.269 335 Y CB 2.191 40.666 38.460 0.026 0.000 1.388 335 Y HN 0.329 nan 8.280 nan 0.000 0.528 336 I N 1.515 122.158 120.570 0.122 0.000 2.630 336 I HA 0.214 4.190 4.170 -0.323 0.000 0.279 336 I C -1.891 174.182 176.117 -0.074 0.000 1.235 336 I CA -0.371 60.904 61.300 -0.043 0.000 1.096 336 I CB 0.579 38.480 38.000 -0.164 0.000 1.318 336 I HN 0.234 nan 8.210 nan 0.000 0.457 337 V N 6.147 126.002 119.914 -0.099 0.000 2.583 337 V HA 0.625 4.551 4.120 -0.323 0.000 0.287 337 V C 0.657 176.635 176.094 -0.193 0.000 1.051 337 V CA 0.299 62.513 62.300 -0.142 0.000 1.010 337 V CB 1.311 32.980 31.823 -0.257 0.000 0.988 337 V HN 0.830 nan 8.190 nan 0.000 0.478 338 T N 0.436 114.841 114.554 -0.248 0.000 2.754 338 T HA 0.489 4.645 4.350 -0.323 0.000 0.296 338 T C -0.449 173.830 174.700 -0.701 0.000 1.205 338 T CA -0.808 61.000 62.100 -0.486 0.000 1.009 338 T CB 1.628 70.323 68.868 -0.290 0.000 1.368 338 T HN 0.717 nan 8.240 nan 0.000 0.509 339 E N -0.130 119.515 120.200 -0.925 0.000 2.436 339 E HA 0.115 4.271 4.350 -0.323 0.000 0.262 339 E C -1.361 175.174 176.600 -0.107 0.000 1.063 339 E CA -0.451 55.612 56.400 -0.561 0.000 0.944 339 E CB 0.304 29.815 29.700 -0.314 0.000 0.950 339 E HN 0.611 nan 8.360 nan 0.000 0.444 340 Y N 4.229 124.502 120.300 -0.044 0.000 2.330 340 Y HA 0.300 4.658 4.550 -0.318 0.000 0.336 340 Y C -0.847 175.054 175.900 0.002 0.000 1.036 340 Y CA -0.992 57.108 58.100 -0.001 0.000 1.125 340 Y CB 0.992 39.487 38.460 0.059 0.000 1.194 340 Y HN 0.382 nan 8.280 nan 0.000 0.469 341 M N 5.789 124.949 119.600 -0.734 0.000 2.078 341 M HA 0.180 4.466 4.480 -0.323 0.000 0.320 341 M C 0.937 176.690 176.300 -0.911 0.000 0.969 341 M CA -0.377 54.568 55.300 -0.593 0.000 0.929 341 M CB 1.189 33.596 32.600 -0.321 0.000 1.504 341 M HN 0.838 nan 8.290 nan 0.000 0.419 342 S N 1.587 116.874 115.700 -0.690 0.000 2.474 342 S HA -0.073 4.203 4.470 -0.323 0.000 0.235 342 S C 1.294 175.804 174.600 -0.150 0.000 0.997 342 S CA 0.923 58.899 58.200 -0.372 0.000 0.949 342 S CB 0.044 63.235 63.200 -0.015 0.000 0.766 342 S HN 0.533 nan 8.310 nan 0.000 0.517 343 K N 1.188 121.487 120.400 -0.168 0.000 2.367 343 K HA 0.440 4.566 4.320 -0.323 0.000 0.194 343 K C 1.189 177.774 176.600 -0.025 0.000 1.027 343 K CA 0.453 56.704 56.287 -0.060 0.000 1.075 343 K CB 0.109 32.511 32.500 -0.163 0.000 0.845 343 K HN 0.549 nan 8.250 nan 0.000 0.529 344 G N 0.256 108.996 108.800 -0.100 0.000 2.681 344 G HA2 -0.269 3.497 3.960 -0.323 0.000 0.220 344 G HA3 -0.269 3.497 3.960 -0.323 0.000 0.220 344 G C -0.299 174.569 174.900 -0.052 0.000 1.353 344 G CA -0.295 44.773 45.100 -0.052 0.000 0.872 344 G HN 0.380 nan 8.290 nan 0.000 0.557 345 S N -0.769 114.921 115.700 -0.016 0.000 2.579 345 S HA 0.393 4.669 4.470 -0.323 0.000 0.275 345 S C 1.564 176.182 174.600 0.031 0.000 1.345 345 S CA 0.419 58.609 58.200 -0.016 0.000 1.031 345 S CB 1.498 64.691 63.200 -0.012 0.000 0.892 345 S HN 1.945 nan 8.310 nan 0.000 0.529 346 L N 2.135 123.364 121.223 0.010 0.000 2.083 346 L HA 0.042 4.188 4.340 -0.323 0.000 0.209 346 L C 2.101 179.049 176.870 0.129 0.000 1.083 346 L CA 1.559 56.438 54.840 0.065 0.000 0.752 346 L CB -1.151 40.921 42.059 0.021 0.000 0.899 346 L HN 0.851 nan 8.230 nan 0.000 0.433 347 L N -0.352 120.914 121.223 0.073 0.000 2.012 347 L HA -0.228 3.918 4.340 -0.323 0.000 0.210 347 L C 2.069 178.987 176.870 0.080 0.000 1.073 347 L CA 2.050 56.933 54.840 0.072 0.000 0.748 347 L CB -1.010 41.070 42.059 0.035 0.000 0.891 347 L HN 0.337 nan 8.230 nan 0.000 0.431 348 D N -1.278 119.169 120.400 0.079 0.000 2.178 348 D HA -0.203 4.243 4.640 -0.323 0.000 0.202 348 D C 2.043 178.400 176.300 0.096 0.000 0.974 348 D CA 1.156 55.197 54.000 0.068 0.000 0.841 348 D CB -0.227 40.608 40.800 0.058 0.000 0.953 348 D HN 0.365 nan 8.370 nan 0.000 0.478 349 F N 1.491 121.436 119.950 -0.010 0.000 2.102 349 F HA -0.108 4.225 4.527 -0.323 0.000 0.298 349 F C 2.230 178.029 175.800 -0.003 0.000 1.105 349 F CA 1.054 59.050 58.000 -0.006 0.000 1.239 349 F CB -0.319 38.677 39.000 -0.007 0.000 0.991 349 F HN -0.143 nan 8.300 nan 0.000 0.474 350 L N 0.365 121.670 121.223 0.136 0.000 2.079 350 L HA -0.253 3.893 4.340 -0.323 0.000 0.210 350 L C 2.310 179.156 176.870 -0.040 0.000 1.081 350 L CA 1.905 56.770 54.840 0.042 0.000 0.752 350 L CB -0.731 41.380 42.059 0.088 0.000 0.896 350 L HN 0.203 nan 8.230 nan 0.000 0.433 351 K N -0.163 120.222 120.400 -0.024 0.000 2.361 351 K HA 0.153 4.279 4.320 -0.323 0.000 0.196 351 K C 1.168 177.720 176.600 -0.080 0.000 1.039 351 K CA 0.490 56.752 56.287 -0.041 0.000 1.001 351 K CB -0.174 32.322 32.500 -0.008 0.000 0.795 351 K HN 0.189 nan 8.250 nan 0.000 0.495 352 G N 1.839 110.574 108.800 -0.110 0.000 2.588 352 G HA2 -0.087 3.679 3.960 -0.323 0.000 0.278 352 G HA3 -0.087 3.679 3.960 -0.323 0.000 0.278 352 G C 0.438 175.224 174.900 -0.190 0.000 1.307 352 G CA -0.318 44.704 45.100 -0.130 0.000 1.016 352 G HN 0.284 nan 8.290 nan 0.000 0.503 353 E N -0.949 119.155 120.200 -0.161 0.000 2.253 353 E HA -0.277 3.879 4.350 -0.323 0.000 0.202 353 E C 2.132 178.589 176.600 -0.237 0.000 1.014 353 E CA 1.521 57.820 56.400 -0.168 0.000 0.823 353 E CB -0.090 29.550 29.700 -0.099 0.000 0.736 353 E HN 0.354 nan 8.360 nan 0.000 0.478 354 M N -0.161 119.234 119.600 -0.341 0.000 2.349 354 M HA 0.077 4.363 4.480 -0.323 0.000 0.266 354 M C 1.965 178.034 176.300 -0.386 0.000 1.076 354 M CA 1.445 56.481 55.300 -0.440 0.000 1.126 354 M CB -0.408 31.583 32.600 -1.016 0.000 1.392 354 M HN 0.189 nan 8.290 nan 0.000 0.440 355 G N 0.557 109.140 108.800 -0.361 0.000 2.450 355 G HA2 -0.277 3.489 3.960 -0.323 0.000 0.220 355 G HA3 -0.277 3.489 3.960 -0.323 0.000 0.220 355 G C 1.458 176.247 174.900 -0.185 0.000 1.130 355 G CA 1.303 46.270 45.100 -0.221 0.000 0.760 355 G HN 0.664 nan 8.290 nan 0.000 0.557 356 K N -0.713 119.508 120.400 -0.298 0.000 2.209 356 K HA -0.069 4.057 4.320 -0.323 0.000 0.204 356 K C 1.699 178.090 176.600 -0.348 0.000 1.048 356 K CA 1.183 57.242 56.287 -0.380 0.000 0.940 356 K CB -0.387 31.759 32.500 -0.589 0.000 0.729 356 K HN 0.498 nan 8.250 nan 0.000 0.451 357 Y N 1.198 121.474 120.300 -0.039 0.000 2.458 357 Y HA 0.254 4.610 4.550 -0.324 0.000 0.254 357 Y C 0.630 176.534 175.900 0.006 0.000 1.120 357 Y CA -0.978 57.114 58.100 -0.015 0.000 1.282 357 Y CB 0.515 38.965 38.460 -0.017 0.000 1.109 357 Y HN -0.144 nan 8.280 nan 0.000 0.526 358 L N 2.308 123.605 121.223 0.123 0.000 2.455 358 L HA 0.123 4.269 4.340 -0.323 0.000 0.272 358 L C 0.225 177.155 176.870 0.100 0.000 1.174 358 L CA 0.073 54.981 54.840 0.113 0.000 0.869 358 L CB 0.245 42.364 42.059 0.101 0.000 1.130 358 L HN 0.108 nan 8.230 nan 0.000 0.474 359 R N 1.762 122.323 120.500 0.101 0.000 2.943 359 R HA 0.303 4.449 4.340 -0.323 0.000 0.246 359 R C 0.915 177.269 176.300 0.090 0.000 1.201 359 R CA -0.966 55.199 56.100 0.108 0.000 1.056 359 R CB 0.658 31.034 30.300 0.127 0.000 1.243 359 R HN 0.501 nan 8.270 nan 0.000 0.498 360 L N 1.899 123.189 121.223 0.112 0.000 2.051 360 L HA -0.142 4.004 4.340 -0.323 0.000 0.214 360 L C -0.859 176.067 176.870 0.094 0.000 1.076 360 L CA 2.459 57.353 54.840 0.091 0.000 0.758 360 L CB -1.389 40.725 42.059 0.090 0.000 0.890 360 L HN 0.340 nan 8.230 nan 0.000 0.433 361 P HA -0.169 nan 4.420 nan 0.000 0.215 361 P C 1.374 178.673 177.300 -0.002 0.000 1.153 361 P CA 1.350 64.297 63.100 -0.255 0.000 0.853 361 P CB 0.125 31.543 31.700 -0.469 0.000 0.788 362 Q N -1.032 118.779 119.800 0.019 0.000 2.137 362 Q HA -0.006 4.140 4.340 -0.323 0.000 0.198 362 Q C 2.122 178.169 176.000 0.077 0.000 0.960 362 Q CA 1.088 56.924 55.803 0.056 0.000 0.847 362 Q CB -1.041 27.744 28.738 0.078 0.000 0.915 362 Q HN 0.226 nan 8.270 nan 0.000 0.448 363 L N -0.734 120.535 121.223 0.077 0.000 2.093 363 L HA -0.126 4.019 4.340 -0.323 0.000 0.208 363 L C 1.998 178.893 176.870 0.041 0.000 1.085 363 L CA 0.638 55.515 54.840 0.062 0.000 0.755 363 L CB -0.339 41.751 42.059 0.051 0.000 0.904 363 L HN 0.083 nan 8.230 nan 0.000 0.435 364 V N -0.313 119.638 119.914 0.063 0.000 2.667 364 V HA -0.256 3.670 4.120 -0.323 0.000 0.252 364 V C 2.025 178.160 176.094 0.068 0.000 1.065 364 V CA 1.903 64.214 62.300 0.018 0.000 1.083 364 V CB -0.261 31.559 31.823 -0.003 0.000 0.692 364 V HN 0.467 nan 8.190 nan 0.000 0.468 365 D N -0.315 120.148 120.400 0.105 0.000 2.149 365 D HA -0.158 4.288 4.640 -0.323 0.000 0.201 365 D C 2.192 178.533 176.300 0.069 0.000 0.972 365 D CA 1.289 55.342 54.000 0.089 0.000 0.835 365 D CB -0.057 40.790 40.800 0.079 0.000 0.966 365 D HN 0.348 nan 8.370 nan 0.000 0.476 366 M N 0.037 119.672 119.600 0.058 0.000 2.175 366 M HA -0.053 4.233 4.480 -0.323 0.000 0.264 366 M C 2.350 178.692 176.300 0.070 0.000 1.063 366 M CA 1.358 56.686 55.300 0.046 0.000 1.119 366 M CB -0.185 32.436 32.600 0.035 0.000 1.377 366 M HN 0.101 nan 8.290 nan 0.000 0.415 367 A N 0.593 123.457 122.820 0.074 0.000 1.902 367 A HA -0.030 4.096 4.320 -0.323 0.000 0.217 367 A C 2.409 180.141 177.584 0.247 0.000 1.181 367 A CA 1.850 53.968 52.037 0.135 0.000 0.623 367 A CB -0.915 18.113 19.000 0.047 0.000 0.818 367 A HN 0.483 nan 8.150 nan 0.000 0.443 368 A N -0.610 122.301 122.820 0.152 0.000 1.933 368 A HA -0.227 3.899 4.320 -0.323 0.000 0.218 368 A C 2.123 179.771 177.584 0.107 0.000 1.175 368 A CA 1.719 53.834 52.037 0.129 0.000 0.628 368 A CB -0.555 18.498 19.000 0.087 0.000 0.814 368 A HN 0.673 nan 8.150 nan 0.000 0.444 369 Q N -0.596 119.260 119.800 0.093 0.000 2.079 369 Q HA -0.083 4.063 4.340 -0.323 0.000 0.200 369 Q C 2.039 178.081 176.000 0.070 0.000 0.974 369 Q CA 1.522 57.368 55.803 0.072 0.000 0.840 369 Q CB -0.319 28.448 28.738 0.049 0.000 0.898 369 Q HN 0.749 nan 8.270 nan 0.000 0.430 370 I N 0.780 121.414 120.570 0.107 0.000 2.226 370 I HA -0.259 3.717 4.170 -0.323 0.000 0.245 370 I C 2.421 178.548 176.117 0.017 0.000 1.100 370 I CA 0.965 62.330 61.300 0.109 0.000 1.374 370 I CB -0.426 37.718 38.000 0.241 0.000 1.057 370 I HN 0.142 nan 8.210 nan 0.000 0.413 371 A N -0.341 122.513 122.820 0.057 0.000 2.024 371 A HA -0.238 3.888 4.320 -0.323 0.000 0.220 371 A C 2.478 179.972 177.584 -0.151 0.000 1.164 371 A CA 2.221 54.142 52.037 -0.194 0.000 0.643 371 A CB -0.671 18.293 19.000 -0.061 0.000 0.806 371 A HN 0.413 nan 8.150 nan 0.000 0.451 372 S N -0.832 114.839 115.700 -0.048 0.000 2.371 372 S HA 0.036 4.312 4.470 -0.323 0.000 0.224 372 S C 2.041 176.556 174.600 -0.141 0.000 1.029 372 S CA 1.494 59.682 58.200 -0.021 0.000 0.978 372 S CB -0.579 62.670 63.200 0.081 0.000 0.833 372 S HN 0.660 nan 8.310 nan 0.000 0.466 373 G N 1.540 110.258 108.800 -0.136 0.000 2.418 373 G HA2 -0.140 3.626 3.960 -0.323 0.000 0.217 373 G HA3 -0.140 3.626 3.960 -0.323 0.000 0.217 373 G C 1.418 176.174 174.900 -0.240 0.000 1.158 373 G CA 0.860 45.839 45.100 -0.201 0.000 0.771 373 G HN 0.420 nan 8.290 nan 0.000 0.545 374 M N 1.169 120.531 119.600 -0.396 0.000 2.374 374 M HA 0.151 4.437 4.480 -0.323 0.000 0.264 374 M C 2.854 178.827 176.300 -0.546 0.000 1.067 374 M CA 0.791 55.666 55.300 -0.709 0.000 1.103 374 M CB -0.999 30.581 32.600 -1.700 0.000 1.402 374 M HN 0.321 nan 8.290 nan 0.000 0.444 375 A N -0.967 121.674 122.820 -0.297 0.000 1.968 375 A HA -0.185 3.941 4.320 -0.323 0.000 0.217 375 A C 2.107 179.672 177.584 -0.031 0.000 1.169 375 A CA 1.027 53.041 52.037 -0.039 0.000 0.638 375 A CB -0.897 18.119 19.000 0.027 0.000 0.812 375 A HN 0.484 nan 8.150 nan 0.000 0.446 376 Y N 0.632 120.783 120.300 -0.248 0.000 2.133 376 Y HA -0.152 4.198 4.550 -0.333 0.000 0.287 376 Y C 2.245 178.079 175.900 -0.110 0.000 1.134 376 Y CA 1.901 59.865 58.100 -0.227 0.000 1.133 376 Y CB -0.504 37.626 38.460 -0.550 0.000 0.987 376 Y HN 0.035 nan 8.280 nan 0.000 0.502 377 V N 1.052 120.860 119.914 -0.177 0.000 2.392 377 V HA -0.328 3.598 4.120 -0.323 0.000 0.249 377 V C 2.391 178.446 176.094 -0.066 0.000 1.059 377 V CA 2.300 64.512 62.300 -0.147 0.000 1.051 377 V CB -0.723 31.110 31.823 0.016 0.000 0.658 377 V HN 0.529 nan 8.190 nan 0.000 0.455 378 E N 0.173 120.357 120.200 -0.027 0.000 2.031 378 E HA -0.230 3.926 4.350 -0.323 0.000 0.193 378 E C 2.500 179.106 176.600 0.010 0.000 0.994 378 E CA 1.286 57.726 56.400 0.067 0.000 0.800 378 E CB -0.084 29.712 29.700 0.159 0.000 0.752 378 E HN 0.520 nan 8.360 nan 0.000 0.447 379 R N -0.330 120.144 120.500 -0.043 0.000 2.105 379 R HA -0.098 4.048 4.340 -0.323 0.000 0.239 379 R C 2.083 178.334 176.300 -0.081 0.000 1.135 379 R CA 1.303 57.374 56.100 -0.048 0.000 0.967 379 R CB -0.169 30.108 30.300 -0.039 0.000 0.861 379 R HN 0.316 nan 8.270 nan 0.000 0.442 380 M N 0.882 120.376 119.600 -0.178 0.000 2.659 380 M HA 0.012 4.298 4.480 -0.323 0.000 0.243 380 M C -0.097 176.261 176.300 0.097 0.000 1.111 380 M CA 0.447 55.694 55.300 -0.089 0.000 1.070 380 M CB -0.678 31.762 32.600 -0.266 0.000 1.525 380 M HN 0.151 nan 8.290 nan 0.000 0.517 381 N N 0.219 118.946 118.700 0.045 0.000 2.740 381 N HA -0.228 4.318 4.740 -0.323 0.000 0.248 381 N C -0.997 174.501 175.510 -0.019 0.000 1.062 381 N CA 0.772 53.830 53.050 0.013 0.000 0.704 381 N CB -1.608 36.855 38.487 -0.041 0.000 0.968 381 N HN 0.374 nan 8.380 nan 0.000 0.547 382 Y N -1.008 119.274 120.300 -0.030 0.000 2.654 382 Y HA 0.713 5.067 4.550 -0.327 0.000 0.327 382 Y C 0.763 176.695 175.900 0.054 0.000 1.122 382 Y CA -0.697 57.403 58.100 -0.000 0.000 1.227 382 Y CB 1.444 39.894 38.460 -0.017 0.000 1.370 382 Y HN -0.148 nan 8.280 nan 0.000 0.528 383 V N 0.496 120.576 119.914 0.276 0.000 2.841 383 V HA 0.153 4.079 4.120 -0.323 0.000 0.310 383 V C 0.212 176.452 176.094 0.243 0.000 1.090 383 V CA -0.779 61.660 62.300 0.232 0.000 0.930 383 V CB 1.679 33.605 31.823 0.171 0.000 1.014 383 V HN 0.890 nan 8.190 nan 0.000 0.425 384 H N 3.658 122.823 119.070 0.159 0.000 2.344 384 H HA 0.170 4.639 4.556 -0.146 0.000 0.307 384 H C 1.416 176.779 175.328 0.058 0.000 1.057 384 H CA 1.832 57.934 56.048 0.089 0.000 1.373 384 H CB 0.454 30.227 29.762 0.020 0.000 1.421 384 H HN 0.712 nan 8.280 nan 0.000 0.532 385 R N -0.657 120.040 120.500 0.330 0.000 3.653 385 R HA -0.171 3.975 4.340 -0.323 0.000 0.485 385 R C -0.455 176.064 176.300 0.364 0.000 0.840 385 R CA 1.298 57.544 56.100 0.245 0.000 1.409 385 R CB -1.576 28.648 30.300 -0.126 0.000 2.089 385 R HN 0.364 nan 8.270 nan 0.000 0.482 386 D N 0.349 121.070 120.400 0.535 0.000 2.940 386 D HA 0.159 4.605 4.640 -0.323 0.000 0.366 386 D C -1.028 175.347 176.300 0.125 0.000 1.446 386 D CA -0.383 53.825 54.000 0.347 0.000 0.780 386 D CB 0.336 41.284 40.800 0.247 0.000 1.206 386 D HN 0.019 nan 8.370 nan 0.000 0.454 387 L N 2.473 123.688 121.223 -0.012 0.000 2.410 387 L HA 0.450 4.596 4.340 -0.323 0.000 0.273 387 L C 0.090 176.942 176.870 -0.029 0.000 1.144 387 L CA 0.765 55.467 54.840 -0.230 0.000 0.863 387 L CB -0.141 41.872 42.059 -0.077 0.000 1.140 387 L HN 0.324 nan 8.230 nan 0.000 0.463 388 R N 3.375 123.801 120.500 -0.124 0.000 2.828 388 R HA 0.518 4.664 4.340 -0.323 0.000 0.280 388 R C -0.015 176.214 176.300 -0.118 0.000 1.020 388 R CA -0.347 55.666 56.100 -0.145 0.000 0.855 388 R CB 0.091 29.953 30.300 -0.731 0.000 1.278 388 R HN 0.364 nan 8.270 nan 0.000 0.495 389 A N 0.915 123.719 122.820 -0.028 0.000 1.978 389 A HA -0.102 4.024 4.320 -0.323 0.000 0.220 389 A C 2.103 179.654 177.584 -0.056 0.000 1.170 389 A CA 2.208 54.240 52.037 -0.007 0.000 0.636 389 A CB -0.852 18.190 19.000 0.070 0.000 0.810 389 A HN 0.850 nan 8.150 nan 0.000 0.448 390 A N -0.588 122.159 122.820 -0.121 0.000 2.121 390 A HA -0.075 4.051 4.320 -0.323 0.000 0.218 390 A C 1.473 178.996 177.584 -0.101 0.000 1.154 390 A CA 1.333 53.305 52.037 -0.109 0.000 0.679 390 A CB -0.307 18.598 19.000 -0.158 0.000 0.795 390 A HN 0.502 nan 8.150 nan 0.000 0.458 391 N N -0.279 118.348 118.700 -0.121 0.000 2.214 391 N HA 0.207 4.753 4.740 -0.323 0.000 0.214 391 N C -0.590 174.855 175.510 -0.107 0.000 1.132 391 N CA 0.129 53.113 53.050 -0.110 0.000 0.856 391 N CB 0.685 39.101 38.487 -0.119 0.000 1.020 391 N HN 0.241 nan 8.380 nan 0.000 0.509 392 I N 1.425 121.944 120.570 -0.085 0.000 2.441 392 I HA 0.377 4.353 4.170 -0.323 0.000 0.295 392 I C 0.092 176.166 176.117 -0.073 0.000 0.994 392 I CA -0.613 60.644 61.300 -0.072 0.000 1.144 392 I CB 1.818 39.788 38.000 -0.049 0.000 1.314 392 I HN -0.232 nan 8.210 nan 0.000 0.445 393 L N 5.707 126.880 121.223 -0.083 0.000 2.329 393 L HA 0.588 4.734 4.340 -0.323 0.000 0.279 393 L C -0.418 176.359 176.870 -0.155 0.000 1.014 393 L CA -0.879 53.894 54.840 -0.112 0.000 0.814 393 L CB 2.222 44.215 42.059 -0.110 0.000 1.257 393 L HN 0.216 nan 8.230 nan 0.000 0.424 394 V N 1.812 121.594 119.914 -0.220 0.000 2.547 394 V HA 0.738 4.664 4.120 -0.323 0.000 0.299 394 V C 0.541 176.468 176.094 -0.278 0.000 1.040 394 V CA -0.299 61.808 62.300 -0.322 0.000 0.913 394 V CB 1.384 32.822 31.823 -0.641 0.000 0.992 394 V HN 0.920 nan 8.190 nan 0.000 0.449 395 G N 2.180 110.841 108.800 -0.232 0.000 3.217 395 G HA2 0.574 4.340 3.960 -0.323 0.000 0.213 395 G HA3 0.574 4.340 3.960 -0.323 0.000 0.213 395 G C -0.815 174.008 174.900 -0.129 0.000 1.294 395 G CA -0.446 44.550 45.100 -0.172 0.000 0.987 395 G HN 0.564 nan 8.290 nan 0.000 0.584 396 E N -0.506 119.655 120.200 -0.066 0.000 2.390 396 E HA 0.242 4.398 4.350 -0.323 0.000 0.261 396 E C 0.573 177.157 176.600 -0.028 0.000 1.076 396 E CA 0.388 56.772 56.400 -0.026 0.000 0.905 396 E CB 0.621 30.325 29.700 0.006 0.000 0.984 396 E HN 0.545 nan 8.360 nan 0.000 0.427 397 N N 2.673 121.369 118.700 -0.007 0.000 2.747 397 N HA -0.251 4.295 4.740 -0.323 0.000 0.249 397 N C -0.603 174.897 175.510 -0.017 0.000 1.107 397 N CA 1.024 54.073 53.050 -0.001 0.000 0.707 397 N CB -1.385 37.103 38.487 0.001 0.000 1.054 397 N HN 0.636 nan 8.380 nan 0.000 0.555 398 L N -2.972 118.223 121.223 -0.047 0.000 3.843 398 L HA -0.273 3.873 4.340 -0.323 0.000 0.411 398 L C -0.311 176.504 176.870 -0.093 0.000 1.205 398 L CA 0.512 55.300 54.840 -0.088 0.000 0.945 398 L CB -1.627 40.427 42.059 -0.008 0.000 1.929 398 L HN 0.156 nan 8.230 nan 0.000 0.934 399 V N -0.300 119.557 119.914 -0.095 0.000 2.614 399 V HA 0.160 4.086 4.120 -0.323 0.000 0.291 399 V C 0.709 176.740 176.094 -0.104 0.000 1.049 399 V CA -0.014 62.243 62.300 -0.072 0.000 1.038 399 V CB 1.511 33.301 31.823 -0.056 0.000 0.980 399 V HN 0.398 nan 8.190 nan 0.000 0.481 400 C N 5.318 124.577 119.300 -0.068 0.000 2.507 400 C HA 0.689 4.955 4.460 -0.323 0.000 0.319 400 C C -0.114 174.856 174.990 -0.034 0.000 1.208 400 C CA -1.216 57.759 59.018 -0.072 0.000 1.619 400 C CB 1.295 29.005 27.740 -0.051 0.000 2.230 400 C HN 0.890 nan 8.230 nan 0.000 0.492 401 K N 1.667 122.043 120.400 -0.040 0.000 2.498 401 K HA 0.600 4.726 4.320 -0.323 0.000 0.254 401 K C -1.265 175.331 176.600 -0.006 0.000 0.933 401 K CA -0.625 55.658 56.287 -0.006 0.000 0.806 401 K CB 2.142 34.639 32.500 -0.006 0.000 1.301 401 K HN 0.387 nan 8.250 nan 0.000 0.432 402 V N 1.867 121.796 119.914 0.025 0.000 2.715 402 V HA 0.474 4.400 4.120 -0.323 0.000 0.299 402 V C 0.234 176.352 176.094 0.041 0.000 1.054 402 V CA 0.162 62.459 62.300 -0.006 0.000 1.077 402 V CB 1.039 32.875 31.823 0.023 0.000 0.972 402 V HN 0.999 nan 8.190 nan 0.000 0.484 403 A N 2.753 125.518 122.820 -0.093 0.000 2.535 403 A HA 0.667 4.793 4.320 -0.323 0.000 0.296 403 A C -0.186 177.208 177.584 -0.316 0.000 1.248 403 A CA -0.111 51.880 52.037 -0.076 0.000 0.686 403 A CB 0.885 19.872 19.000 -0.022 0.000 1.315 403 A HN 0.862 nan 8.150 nan 0.000 0.460 404 D N -1.192 119.109 120.400 -0.165 0.000 3.508 404 D HA -0.151 4.295 4.640 -0.323 0.000 0.232 404 D C -0.967 175.062 176.300 -0.452 0.000 1.131 404 D CA 0.738 54.627 54.000 -0.185 0.000 1.040 404 D CB -0.835 39.897 40.800 -0.112 0.000 0.879 404 D HN 0.456 nan 8.370 nan 0.000 0.407 405 F N 0.684 120.503 119.950 -0.218 0.000 2.730 405 F HA 0.315 4.741 4.527 -0.168 0.000 0.295 405 F C 2.251 177.891 175.800 -0.267 0.000 1.143 405 F CA 0.009 57.816 58.000 -0.323 0.000 1.367 405 F CB 0.662 39.501 39.000 -0.268 0.000 0.970 405 F HN 0.346 nan 8.300 nan 0.000 0.514 406 G N 0.396 109.111 108.800 -0.142 0.000 2.450 406 G HA2 -0.194 3.572 3.960 -0.323 0.000 0.220 406 G HA3 -0.194 3.572 3.960 -0.323 0.000 0.220 406 G C 1.391 176.197 174.900 -0.156 0.000 1.130 406 G CA 0.813 45.808 45.100 -0.174 0.000 0.760 406 G HN 0.432 nan 8.290 nan 0.000 0.557 407 L N 0.257 121.390 121.223 -0.150 0.000 2.693 407 L HA 0.420 4.566 4.340 -0.323 0.000 0.235 407 L C 1.408 178.221 176.870 -0.094 0.000 1.127 407 L CA -0.429 54.354 54.840 -0.095 0.000 0.914 407 L CB 0.274 42.331 42.059 -0.003 0.000 1.193 407 L HN 0.167 nan 8.230 nan 0.000 0.502 408 A N 2.068 124.830 122.820 -0.097 0.000 2.440 408 A HA 0.533 4.659 4.320 -0.323 0.000 0.251 408 A C 0.263 177.912 177.584 0.107 0.000 1.089 408 A CA 0.061 52.108 52.037 0.017 0.000 0.779 408 A CB 0.137 19.234 19.000 0.161 0.000 1.022 408 A HN 0.504 nan 8.150 nan 0.000 0.492 409 R N 1.260 121.855 120.500 0.158 0.000 2.734 409 R HA 0.620 4.766 4.340 -0.323 0.000 0.271 409 R C -1.560 174.701 176.300 -0.065 0.000 1.021 409 R CA -1.040 55.118 56.100 0.097 0.000 0.893 409 R CB 0.815 31.110 30.300 -0.007 0.000 1.244 409 R HN 0.531 nan 8.270 nan 0.000 0.464 410 L N 2.453 123.452 121.223 -0.374 0.000 2.407 410 L HA 0.317 4.463 4.340 -0.323 0.000 0.282 410 L C 0.076 176.765 176.870 -0.302 0.000 1.110 410 L CA -0.269 54.145 54.840 -0.710 0.000 0.863 410 L CB 0.267 41.919 42.059 -0.678 0.000 1.207 410 L HN 0.698 nan 8.230 nan 0.000 0.454 411 I N 5.506 125.949 120.570 -0.213 0.000 2.943 411 I HA -0.068 3.908 4.170 -0.323 0.000 0.296 411 I C 0.103 176.169 176.117 -0.085 0.000 1.220 411 I CA 0.855 62.103 61.300 -0.088 0.000 1.409 411 I CB 0.081 38.061 38.000 -0.033 0.000 1.374 411 I HN 0.764 nan 8.210 nan 0.000 0.545 424 F N 2.945 122.980 119.950 0.142 0.000 2.410 424 F HA 0.383 4.699 4.527 -0.353 0.000 0.334 424 F C -0.988 174.909 175.800 0.162 0.000 1.134 424 F CA -1.820 56.282 58.000 0.169 0.000 1.227 424 F CB 1.214 40.384 39.000 0.284 0.000 1.194 424 F HN 0.414 nan 8.300 nan 0.000 0.571 425 P HA -0.130 nan 4.420 nan 0.000 0.243 425 P C 1.068 178.601 177.300 0.389 0.000 1.134 425 P CA 0.466 63.763 63.100 0.328 0.000 1.109 425 P CB 0.133 32.011 31.700 0.296 0.000 1.140 426 I N 3.891 124.617 120.570 0.261 0.000 2.194 426 I HA -0.270 3.706 4.170 -0.323 0.000 0.246 426 I C 1.645 177.851 176.117 0.147 0.000 1.093 426 I CA 1.810 63.201 61.300 0.153 0.000 1.355 426 I CB -0.231 37.798 38.000 0.049 0.000 1.046 426 I HN 0.287 nan 8.210 nan 0.000 0.413 427 K N -0.643 119.875 120.400 0.196 0.000 2.360 427 K HA -0.195 3.931 4.320 -0.323 0.000 0.201 427 K C 1.687 178.337 176.600 0.084 0.000 1.046 427 K CA 1.308 57.641 56.287 0.076 0.000 0.945 427 K CB -0.080 32.382 32.500 -0.063 0.000 0.750 427 K HN 0.536 nan 8.250 nan 0.000 0.464 428 W N 0.861 122.312 121.300 0.251 0.000 2.975 428 W HA 0.117 4.631 4.660 -0.244 0.000 0.316 428 W C 0.017 176.730 176.519 0.322 0.000 1.131 428 W CA -0.083 57.444 57.345 0.303 0.000 1.624 428 W CB 0.605 30.207 29.460 0.238 0.000 1.038 428 W HN -0.209 nan 8.180 nan 0.000 0.571 429 T N 1.632 116.406 114.554 0.366 0.000 2.799 429 T HA 0.488 4.644 4.350 -0.323 0.000 0.286 429 T C 0.338 174.841 174.700 -0.329 0.000 0.973 429 T CA -0.316 61.858 62.100 0.122 0.000 1.035 429 T CB 1.913 70.856 68.868 0.126 0.000 0.932 429 T HN -0.012 nan 8.240 nan 0.000 0.469 430 A N 6.050 128.537 122.820 -0.555 0.000 2.540 430 A HA 0.262 4.388 4.320 -0.323 0.000 0.239 430 A C -0.513 176.541 177.584 -0.885 0.000 1.061 430 A CA -1.018 50.294 52.037 -1.208 0.000 0.758 430 A CB -0.050 18.595 19.000 -0.592 0.000 0.991 430 A HN 0.593 nan 8.150 nan 0.000 0.502 431 P HA -0.258 nan 4.420 nan 0.000 0.216 431 P C 1.069 178.056 177.300 -0.522 0.000 1.150 431 P CA 1.789 64.519 63.100 -0.616 0.000 0.843 431 P CB 0.067 31.447 31.700 -0.533 0.000 0.787 432 E N 0.615 120.541 120.200 -0.457 0.000 2.274 432 E HA -0.090 4.066 4.350 -0.323 0.000 0.194 432 E C 1.844 178.199 176.600 -0.408 0.000 0.996 432 E CA 1.326 57.529 56.400 -0.330 0.000 0.840 432 E CB -0.956 28.665 29.700 -0.132 0.000 0.772 432 E HN 0.208 nan 8.360 nan 0.000 0.491 433 A N 1.476 123.948 122.820 -0.580 0.000 1.935 433 A HA 0.344 4.470 4.320 -0.323 0.000 0.214 433 A C 2.432 179.545 177.584 -0.785 0.000 1.178 433 A CA 1.269 52.729 52.037 -0.960 0.000 0.640 433 A CB -0.397 17.767 19.000 -1.394 0.000 0.825 433 A HN 0.366 nan 8.150 nan 0.000 0.447 434 A N -0.290 122.218 122.820 -0.520 0.000 1.897 434 A HA 0.094 4.220 4.320 -0.323 0.000 0.215 434 A C 2.136 179.562 177.584 -0.263 0.000 1.181 434 A CA 1.315 53.186 52.037 -0.277 0.000 0.620 434 A CB -0.425 18.441 19.000 -0.223 0.000 0.821 434 A HN 0.432 nan 8.150 nan 0.000 0.443 435 L N -2.448 118.501 121.223 -0.457 0.000 2.102 435 L HA -0.034 4.112 4.340 -0.323 0.000 0.202 435 L C 1.736 178.305 176.870 -0.501 0.000 1.076 435 L CA 0.996 55.469 54.840 -0.612 0.000 0.761 435 L CB -0.252 41.134 42.059 -1.122 0.000 0.921 435 L HN 0.503 nan 8.230 nan 0.000 0.444 436 Y N -0.648 119.580 120.300 -0.119 0.000 2.467 436 Y HA 0.381 4.738 4.550 -0.322 0.000 0.250 436 Y C 1.581 177.439 175.900 -0.070 0.000 1.155 436 Y CA -0.254 57.797 58.100 -0.082 0.000 1.249 436 Y CB -0.140 38.269 38.460 -0.086 0.000 1.146 436 Y HN 0.218 nan 8.280 nan 0.000 0.524 437 G N 1.270 110.055 108.800 -0.025 0.000 2.153 437 G HA2 -0.325 3.441 3.960 -0.323 0.000 0.252 437 G HA3 -0.325 3.441 3.960 -0.323 0.000 0.252 437 G C 0.305 175.206 174.900 0.001 0.000 0.994 437 G CA -0.278 44.847 45.100 0.043 0.000 0.698 437 G HN 0.382 nan 8.290 nan 0.000 0.521 438 R N -0.057 120.346 120.500 -0.162 0.000 2.608 438 R HA 0.390 4.536 4.340 -0.323 0.000 0.277 438 R C -0.625 175.531 176.300 -0.241 0.000 1.341 438 R CA -0.238 55.798 56.100 -0.107 0.000 1.199 438 R CB -0.074 30.192 30.300 -0.056 0.000 1.156 438 R HN 0.212 nan 8.270 nan 0.000 0.558 439 F N 1.580 121.485 119.950 -0.075 0.000 2.390 439 F HA 0.179 4.506 4.527 -0.334 0.000 0.361 439 F C 1.219 177.008 175.800 -0.019 0.000 1.124 439 F CA -0.161 57.793 58.000 -0.077 0.000 1.149 439 F CB 1.280 40.201 39.000 -0.132 0.000 1.160 439 F HN 0.324 nan 8.300 nan 0.000 0.501 440 T N -0.184 114.453 114.554 0.138 0.000 2.831 440 T HA 0.357 4.513 4.350 -0.323 0.000 0.287 440 T C 0.655 175.450 174.700 0.158 0.000 1.070 440 T CA -0.695 61.476 62.100 0.119 0.000 1.010 440 T CB 1.257 70.164 68.868 0.066 0.000 1.264 440 T HN 0.355 nan 8.240 nan 0.000 0.532 441 I N 0.656 121.316 120.570 0.150 0.000 2.454 441 I HA 0.010 3.986 4.170 -0.323 0.000 0.254 441 I C 1.919 178.146 176.117 0.183 0.000 1.156 441 I CA 1.450 62.877 61.300 0.211 0.000 1.433 441 I CB -0.472 37.645 38.000 0.196 0.000 1.082 441 I HN 0.490 nan 8.210 nan 0.000 0.432 442 K N 0.384 120.848 120.400 0.106 0.000 2.217 442 K HA 0.021 4.147 4.320 -0.323 0.000 0.202 442 K C 2.157 178.843 176.600 0.144 0.000 1.051 442 K CA 1.330 57.660 56.287 0.071 0.000 0.952 442 K CB -0.583 31.944 32.500 0.045 0.000 0.736 442 K HN 0.545 nan 8.250 nan 0.000 0.453 443 S N 0.819 116.607 115.700 0.147 0.000 2.489 443 S HA -0.042 4.234 4.470 -0.323 0.000 0.228 443 S C 1.287 176.069 174.600 0.302 0.000 0.995 443 S CA 0.637 58.933 58.200 0.159 0.000 0.934 443 S CB 0.042 63.234 63.200 -0.014 0.000 0.771 443 S HN 0.113 nan 8.310 nan 0.000 0.522 444 D N 1.601 122.200 120.400 0.331 0.000 2.194 444 D HA 0.076 4.522 4.640 -0.323 0.000 0.204 444 D C 1.992 178.598 176.300 0.511 0.000 0.964 444 D CA 0.460 54.724 54.000 0.439 0.000 0.846 444 D CB -0.210 40.881 40.800 0.485 0.000 0.962 444 D HN 0.278 nan 8.370 nan 0.000 0.490 445 V N 0.919 120.998 119.914 0.275 0.000 2.358 445 V HA -0.180 3.746 4.120 -0.323 0.000 0.246 445 V C 2.179 178.436 176.094 0.272 0.000 1.047 445 V CA 1.123 63.433 62.300 0.015 0.000 1.035 445 V CB -0.397 31.251 31.823 -0.292 0.000 0.658 445 V HN 0.389 nan 8.190 nan 0.000 0.452 446 W N 1.218 122.629 121.300 0.185 0.000 2.335 446 W HA -0.220 4.235 4.660 -0.342 0.000 0.311 446 W C 2.501 179.262 176.519 0.404 0.000 1.213 446 W CA 2.205 59.735 57.345 0.309 0.000 1.274 446 W CB -0.638 28.964 29.460 0.236 0.000 1.148 446 W HN 0.326 nan 8.180 nan 0.000 0.498 447 S N 0.740 116.864 115.700 0.707 0.000 2.383 447 S HA -0.227 4.049 4.470 -0.323 0.000 0.229 447 S C 1.565 176.472 174.600 0.511 0.000 1.030 447 S CA 1.564 60.143 58.200 0.631 0.000 1.002 447 S CB -1.023 62.502 63.200 0.542 0.000 0.829 447 S HN 0.289 nan 8.310 nan 0.000 0.467 448 F N 2.581 122.727 119.950 0.327 0.000 2.095 448 F HA -0.069 4.246 4.527 -0.353 0.000 0.298 448 F C 2.378 178.258 175.800 0.134 0.000 1.104 448 F CA 1.303 59.450 58.000 0.245 0.000 1.232 448 F CB -1.118 38.057 39.000 0.292 0.000 0.987 448 F HN 0.229 nan 8.300 nan 0.000 0.475 449 G N 0.915 109.767 108.800 0.086 0.000 2.469 449 G HA2 -0.265 3.501 3.960 -0.323 0.000 0.219 449 G HA3 -0.265 3.501 3.960 -0.323 0.000 0.219 449 G C 1.698 176.671 174.900 0.122 0.000 1.150 449 G CA 1.149 46.118 45.100 -0.218 0.000 0.763 449 G HN 0.364 nan 8.290 nan 0.000 0.561 450 I N 0.647 121.446 120.570 0.382 0.000 2.226 450 I HA -0.072 3.904 4.170 -0.323 0.000 0.245 450 I C 2.677 178.862 176.117 0.112 0.000 1.100 450 I CA 0.747 62.173 61.300 0.209 0.000 1.374 450 I CB -1.049 36.981 38.000 0.051 0.000 1.057 450 I HN 0.184 nan 8.210 nan 0.000 0.413 451 L N 0.328 121.635 121.223 0.140 0.000 2.131 451 L HA -0.187 3.959 4.340 -0.323 0.000 0.210 451 L C 2.509 179.309 176.870 -0.117 0.000 1.092 451 L CA 1.035 55.916 54.840 0.067 0.000 0.759 451 L CB -0.051 42.003 42.059 -0.009 0.000 0.903 451 L HN 0.166 nan 8.230 nan 0.000 0.435 452 L N -0.707 120.363 121.223 -0.256 0.000 2.141 452 L HA -0.191 3.955 4.340 -0.323 0.000 0.209 452 L C 2.688 179.493 176.870 -0.108 0.000 1.094 452 L CA 1.723 56.406 54.840 -0.262 0.000 0.763 452 L CB -0.856 40.996 42.059 -0.346 0.000 0.908 452 L HN 0.472 nan 8.230 nan 0.000 0.437 453 T N -3.453 111.079 114.554 -0.037 0.000 2.904 453 T HA -0.144 4.012 4.350 -0.323 0.000 0.267 453 T C 1.545 176.240 174.700 -0.007 0.000 1.059 453 T CA 0.974 63.069 62.100 -0.008 0.000 1.137 453 T CB -0.210 68.660 68.868 0.003 0.000 0.879 453 T HN 0.385 nan 8.240 nan 0.000 0.467 454 E N 1.040 121.254 120.200 0.023 0.000 2.106 454 E HA 0.020 4.176 4.350 -0.323 0.000 0.192 454 E C 2.233 178.859 176.600 0.043 0.000 0.984 454 E CA 0.916 57.357 56.400 0.069 0.000 0.806 454 E CB -0.313 29.486 29.700 0.165 0.000 0.750 454 E HN 0.466 nan 8.360 nan 0.000 0.458 455 L N 0.869 122.099 121.223 0.013 0.000 2.027 455 L HA -0.146 4.000 4.340 -0.323 0.000 0.206 455 L C 2.815 179.691 176.870 0.009 0.000 1.074 455 L CA 1.678 56.524 54.840 0.009 0.000 0.745 455 L CB -0.645 41.396 42.059 -0.029 0.000 0.898 455 L HN 0.284 nan 8.230 nan 0.000 0.433 456 T N -4.841 109.708 114.554 -0.007 0.000 3.072 456 T HA -0.094 4.062 4.350 -0.323 0.000 0.266 456 T C 1.369 176.074 174.700 0.009 0.000 1.127 456 T CA 1.172 63.273 62.100 0.002 0.000 1.107 456 T CB -0.521 68.342 68.868 -0.008 0.000 0.910 456 T HN 0.435 nan 8.240 nan 0.000 0.513 457 T N -1.422 113.136 114.554 0.007 0.000 3.129 457 T HA 0.331 4.487 4.350 -0.323 0.000 0.267 457 T C 0.238 174.944 174.700 0.011 0.000 1.018 457 T CA -0.717 61.386 62.100 0.005 0.000 0.903 457 T CB -0.128 68.738 68.868 -0.004 0.000 1.067 457 T HN 0.131 nan 8.240 nan 0.000 0.549 458 K N 1.022 121.433 120.400 0.018 0.000 3.125 458 K HA -0.157 3.969 4.320 -0.323 0.000 0.268 458 K C 1.064 177.680 176.600 0.028 0.000 1.078 458 K CA 0.765 57.061 56.287 0.016 0.000 0.775 458 K CB -2.477 30.018 32.500 -0.008 0.000 1.253 458 K HN 1.304 nan 8.250 nan 0.000 0.486 459 G N 0.005 108.835 108.800 0.050 0.000 2.147 459 G HA2 -0.328 3.438 3.960 -0.323 0.000 0.244 459 G HA3 -0.328 3.438 3.960 -0.323 0.000 0.244 459 G C -0.006 174.944 174.900 0.083 0.000 1.005 459 G CA 0.268 45.415 45.100 0.078 0.000 0.713 459 G HN 0.235 nan 8.290 nan 0.000 0.515 460 R N -0.277 120.257 120.500 0.055 0.000 2.539 460 R HA 0.423 4.569 4.340 -0.323 0.000 0.275 460 R C 0.912 177.254 176.300 0.069 0.000 1.077 460 R CA -0.643 55.486 56.100 0.048 0.000 1.097 460 R CB 0.690 30.999 30.300 0.015 0.000 1.018 460 R HN 0.173 nan 8.270 nan 0.000 0.483 461 V N 5.964 125.931 119.914 0.088 0.000 2.599 461 V HA 0.045 3.971 4.120 -0.323 0.000 0.300 461 V C -1.439 174.628 176.094 -0.046 0.000 1.034 461 V CA -0.798 61.564 62.300 0.104 0.000 1.115 461 V CB 0.550 32.458 31.823 0.141 0.000 0.934 461 V HN 0.673 nan 8.190 nan 0.000 0.485 462 P HA 0.130 nan 4.420 nan 0.000 0.272 462 P C -0.860 176.325 177.300 -0.191 0.000 1.223 462 P CA -0.072 62.806 63.100 -0.369 0.000 0.784 462 P CB 0.180 31.476 31.700 -0.673 0.000 0.923 463 Y N -2.326 117.898 120.300 -0.126 0.000 3.233 463 Y HA -0.138 4.214 4.550 -0.330 0.000 0.201 463 Y C -1.849 174.014 175.900 -0.061 0.000 1.486 463 Y CA -0.300 57.755 58.100 -0.075 0.000 1.326 463 Y CB -3.194 35.204 38.460 -0.104 0.000 1.460 463 Y HN 0.409 nan 8.280 nan 0.000 0.512 464 P HA 0.154 nan 4.420 nan 0.000 0.263 464 P C 1.198 178.515 177.300 0.029 0.000 1.175 464 P CA 2.306 65.423 63.100 0.028 0.000 0.761 464 P CB 0.604 32.309 31.700 0.010 0.000 0.794 465 G N 1.887 110.699 108.800 0.020 0.000 2.212 465 G HA2 -0.305 3.461 3.960 -0.323 0.000 0.266 465 G HA3 -0.305 3.461 3.960 -0.323 0.000 0.266 465 G C 0.151 175.046 174.900 -0.009 0.000 0.978 465 G CA 0.085 45.188 45.100 0.004 0.000 0.632 465 G HN 0.481 nan 8.290 nan 0.000 0.537 466 M N 0.969 120.568 119.600 -0.002 0.000 2.318 466 M HA 0.569 4.855 4.480 -0.323 0.000 0.347 466 M C 0.718 177.000 176.300 -0.031 0.000 1.175 466 M CA -0.807 54.469 55.300 -0.039 0.000 1.075 466 M CB 1.997 34.555 32.600 -0.069 0.000 1.614 466 M HN 0.378 nan 8.290 nan 0.000 0.456 467 V N 0.426 120.310 119.914 -0.049 0.000 2.713 467 V HA 0.438 4.364 4.120 -0.323 0.000 0.307 467 V C 0.791 176.849 176.094 -0.061 0.000 1.052 467 V CA -0.821 61.458 62.300 -0.034 0.000 0.967 467 V CB 1.166 32.973 31.823 -0.027 0.000 1.019 467 V HN 0.877 nan 8.190 nan 0.000 0.459 468 N N 1.865 120.542 118.700 -0.039 0.000 2.106 468 N HA -0.286 4.260 4.740 -0.323 0.000 0.200 468 N C 1.693 177.153 175.510 -0.084 0.000 1.014 468 N CA 2.585 55.603 53.050 -0.052 0.000 0.891 468 N CB -0.870 37.611 38.487 -0.010 0.000 1.069 468 N HN 0.891 nan 8.380 nan 0.000 0.490 469 R N 1.320 121.781 120.500 -0.065 0.000 2.103 469 R HA -0.076 4.070 4.340 -0.323 0.000 0.242 469 R C 1.944 178.185 176.300 -0.098 0.000 1.142 469 R CA 1.783 57.840 56.100 -0.072 0.000 0.960 469 R CB -0.650 29.619 30.300 -0.052 0.000 0.858 469 R HN 0.516 nan 8.270 nan 0.000 0.439 470 E N -0.732 119.404 120.200 -0.106 0.000 2.106 470 E HA -0.114 4.042 4.350 -0.323 0.000 0.192 470 E C 1.756 178.240 176.600 -0.192 0.000 0.984 470 E CA 1.310 57.630 56.400 -0.133 0.000 0.806 470 E CB 0.121 29.747 29.700 -0.124 0.000 0.750 470 E HN 0.230 nan 8.360 nan 0.000 0.458 471 V N 1.548 121.322 119.914 -0.233 0.000 2.295 471 V HA -0.261 3.665 4.120 -0.323 0.000 0.246 471 V C 2.454 178.366 176.094 -0.304 0.000 1.049 471 V CA 1.527 63.600 62.300 -0.378 0.000 1.024 471 V CB -0.437 31.097 31.823 -0.482 0.000 0.648 471 V HN 0.375 nan 8.190 nan 0.000 0.447 472 L N -0.153 120.939 121.223 -0.218 0.000 1.994 472 L HA -0.246 3.900 4.340 -0.323 0.000 0.208 472 L C 2.292 179.076 176.870 -0.143 0.000 1.071 472 L CA 2.274 57.006 54.840 -0.180 0.000 0.745 472 L CB -0.422 41.549 42.059 -0.147 0.000 0.892 472 L HN 0.378 nan 8.230 nan 0.000 0.431 473 D N -0.911 119.416 120.400 -0.122 0.000 2.084 473 D HA -0.220 4.226 4.640 -0.323 0.000 0.194 473 D C 2.309 178.565 176.300 -0.074 0.000 0.990 473 D CA 0.986 54.933 54.000 -0.089 0.000 0.826 473 D CB -0.085 40.667 40.800 -0.080 0.000 0.971 473 D HN 0.260 nan 8.370 nan 0.000 0.453 474 Q N 0.344 120.081 119.800 -0.105 0.000 2.002 474 Q HA -0.124 4.021 4.340 -0.323 0.000 0.204 474 Q C 2.526 178.558 176.000 0.054 0.000 0.988 474 Q CA 0.815 56.576 55.803 -0.070 0.000 0.843 474 Q CB -0.813 27.787 28.738 -0.230 0.000 0.908 474 Q HN 0.239 nan 8.270 nan 0.000 0.420 475 V N 1.842 121.768 119.914 0.020 0.000 2.282 475 V HA -0.242 3.684 4.120 -0.323 0.000 0.249 475 V C 2.308 178.445 176.094 0.072 0.000 1.057 475 V CA 1.888 64.242 62.300 0.090 0.000 1.032 475 V CB -0.522 31.311 31.823 0.017 0.000 0.645 475 V HN 0.325 nan 8.190 nan 0.000 0.447 476 E N -0.095 120.104 120.200 -0.002 0.000 2.160 476 E HA -0.210 3.946 4.350 -0.323 0.000 0.195 476 E C 2.248 178.865 176.600 0.029 0.000 0.991 476 E CA 0.918 57.314 56.400 -0.007 0.000 0.810 476 E CB -0.294 29.381 29.700 -0.043 0.000 0.742 476 E HN 0.517 nan 8.360 nan 0.000 0.466 477 R N -0.556 119.969 120.500 0.041 0.000 2.335 477 R HA 0.030 4.176 4.340 -0.323 0.000 0.223 477 R C 0.789 177.140 176.300 0.086 0.000 0.940 477 R CA 0.701 56.833 56.100 0.053 0.000 1.086 477 R CB -0.041 30.284 30.300 0.041 0.000 1.073 477 R HN 0.246 nan 8.270 nan 0.000 0.504 478 G N -0.103 108.760 108.800 0.105 0.000 2.194 478 G HA2 -0.351 3.415 3.960 -0.323 0.000 0.236 478 G HA3 -0.351 3.415 3.960 -0.323 0.000 0.236 478 G C -0.121 174.856 174.900 0.129 0.000 0.987 478 G CA 0.161 45.328 45.100 0.111 0.000 0.635 478 G HN 0.456 nan 8.290 nan 0.000 0.520 479 Y N 2.802 123.132 120.300 0.051 0.000 2.597 479 Y HA 0.535 4.890 4.550 -0.326 0.000 0.336 479 Y C 0.641 176.589 175.900 0.080 0.000 1.216 479 Y CA 0.132 58.266 58.100 0.056 0.000 1.463 479 Y CB 0.489 38.967 38.460 0.030 0.000 1.303 479 Y HN 0.235 nan 8.280 nan 0.000 0.576 480 R N 5.828 125.810 120.500 -0.864 0.000 2.698 480 R HA 0.317 4.463 4.340 -0.323 0.000 0.275 480 R C -0.990 174.866 176.300 -0.740 0.000 1.001 480 R CA -1.114 54.667 56.100 -0.531 0.000 0.896 480 R CB 1.778 32.021 30.300 -0.095 0.000 1.218 480 R HN 0.856 nan 8.270 nan 0.000 0.462 481 M N 4.106 123.451 119.600 -0.426 0.000 2.249 481 M HA 0.150 4.436 4.480 -0.323 0.000 0.340 481 M C -1.651 174.668 176.300 0.032 0.000 1.166 481 M CA -0.768 54.398 55.300 -0.224 0.000 1.115 481 M CB 0.535 32.930 32.600 -0.342 0.000 1.606 481 M HN 0.203 nan 8.290 nan 0.000 0.448 482 P HA 0.090 nan 4.420 nan 0.000 0.279 482 P C -0.789 176.250 177.300 -0.434 0.000 1.276 482 P CA -0.719 62.267 63.100 -0.190 0.000 0.801 482 P CB 0.642 32.269 31.700 -0.121 0.000 1.127 483 C N 2.270 121.066 119.300 -0.840 0.000 2.601 483 C HA 0.122 4.388 4.460 -0.323 0.000 0.405 483 C C -1.865 172.983 174.990 -0.236 0.000 1.441 483 C CA -0.774 57.849 59.018 -0.659 0.000 1.555 483 C CB -1.932 25.533 27.740 -0.459 0.000 2.450 483 C HN 0.388 nan 8.230 nan 0.000 0.614 484 P HA 0.165 nan 4.420 nan 0.000 0.267 484 P C -2.356 174.921 177.300 -0.038 0.000 1.200 484 P CA -0.578 62.488 63.100 -0.057 0.000 0.772 484 P CB 0.055 31.741 31.700 -0.022 0.000 0.855 485 P HA -0.061 nan 4.420 nan 0.000 0.263 485 P C 0.090 177.399 177.300 0.015 0.000 1.195 485 P CA 0.648 63.743 63.100 -0.008 0.000 0.762 485 P CB 0.398 32.095 31.700 -0.005 0.000 0.799 486 E N -1.559 118.657 120.200 0.027 0.000 4.155 486 E HA -0.192 3.964 4.350 -0.323 0.000 0.367 486 E C 0.148 176.803 176.600 0.091 0.000 0.631 486 E CA 0.555 56.991 56.400 0.059 0.000 1.351 486 E CB -1.700 28.039 29.700 0.064 0.000 1.759 486 E HN 0.600 nan 8.360 nan 0.000 0.401 487 C N 2.308 121.648 119.300 0.067 0.000 2.514 487 C HA 0.378 4.644 4.460 -0.323 0.000 0.392 487 C C -2.035 173.017 174.990 0.103 0.000 1.294 487 C CA -1.556 57.512 59.018 0.084 0.000 1.957 487 C CB -0.191 27.574 27.740 0.042 0.000 2.541 487 C HN 0.036 nan 8.230 nan 0.000 0.569 488 P HA 0.102 nan 4.420 nan 0.000 0.267 488 P C 0.552 177.942 177.300 0.150 0.000 1.200 488 P CA 0.295 63.498 63.100 0.172 0.000 0.772 488 P CB 0.495 32.348 31.700 0.255 0.000 0.855 489 E N 0.978 121.254 120.200 0.127 0.000 2.153 489 E HA -0.146 4.010 4.350 -0.323 0.000 0.194 489 E C 1.835 178.521 176.600 0.144 0.000 0.988 489 E CA 1.683 58.162 56.400 0.131 0.000 0.811 489 E CB -0.784 28.975 29.700 0.097 0.000 0.746 489 E HN 0.575 nan 8.360 nan 0.000 0.466 490 S N 0.912 116.712 115.700 0.165 0.000 2.368 490 S HA -0.103 4.173 4.470 -0.323 0.000 0.225 490 S C 2.138 176.882 174.600 0.240 0.000 1.030 490 S CA 0.692 59.021 58.200 0.215 0.000 0.999 490 S CB -0.520 62.838 63.200 0.263 0.000 0.844 490 S HN 0.190 nan 8.310 nan 0.000 0.459 491 L N 0.852 122.210 121.223 0.224 0.000 2.109 491 L HA -0.100 4.046 4.340 -0.323 0.000 0.207 491 L C 2.968 179.815 176.870 -0.038 0.000 1.086 491 L CA 1.915 56.794 54.840 0.064 0.000 0.760 491 L CB -0.608 41.428 42.059 -0.037 0.000 0.910 491 L HN 0.587 nan 8.230 nan 0.000 0.437 492 H N -0.449 118.575 119.070 -0.076 0.000 2.457 492 H HA -0.169 4.192 4.556 -0.325 0.000 0.294 492 H C 1.432 176.639 175.328 -0.202 0.000 1.064 492 H CA 1.289 57.251 56.048 -0.144 0.000 1.330 492 H CB 0.362 30.079 29.762 -0.074 0.000 1.395 492 H HN 0.389 nan 8.280 nan 0.000 0.541 493 D N 0.677 120.934 120.400 -0.239 0.000 2.144 493 D HA -0.122 4.324 4.640 -0.323 0.000 0.200 493 D C 2.347 178.417 176.300 -0.383 0.000 0.978 493 D CA 0.335 54.157 54.000 -0.297 0.000 0.833 493 D CB 0.012 40.743 40.800 -0.115 0.000 0.961 493 D HN 0.319 nan 8.370 nan 0.000 0.470 494 L N 0.704 121.711 121.223 -0.361 0.000 2.017 494 L HA -0.139 4.007 4.340 -0.323 0.000 0.208 494 L C 2.434 178.963 176.870 -0.569 0.000 1.073 494 L CA 1.396 55.964 54.840 -0.454 0.000 0.745 494 L CB -0.371 41.410 42.059 -0.462 0.000 0.894 494 L HN -0.045 nan 8.230 nan 0.000 0.432 495 M N -2.006 117.177 119.600 -0.695 0.000 2.106 495 M HA -0.311 3.975 4.480 -0.323 0.000 0.259 495 M C 2.376 177.738 176.300 -1.562 0.000 1.068 495 M CA 1.891 56.474 55.300 -1.194 0.000 1.100 495 M CB -0.890 30.983 32.600 -1.212 0.000 1.351 495 M HN 0.367 nan 8.290 nan 0.000 0.404 496 C N 0.128 118.802 119.300 -1.044 0.000 2.432 496 C HA -0.108 4.158 4.460 -0.323 0.000 0.280 496 C C 2.648 177.367 174.990 -0.451 0.000 1.353 496 C CA 0.714 59.338 59.018 -0.656 0.000 1.766 496 C CB -1.065 26.388 27.740 -0.478 0.000 1.924 496 C HN 0.564 nan 8.230 nan 0.000 0.509 497 Q N -0.913 118.617 119.800 -0.451 0.000 2.172 497 Q HA -0.141 4.005 4.340 -0.323 0.000 0.200 497 Q C 2.227 178.040 176.000 -0.312 0.000 0.964 497 Q CA 1.436 57.050 55.803 -0.314 0.000 0.855 497 Q CB -0.200 28.359 28.738 -0.297 0.000 0.918 497 Q HN 0.687 nan 8.270 nan 0.000 0.444 498 C N -0.509 118.503 119.300 -0.479 0.000 2.448 498 C HA -0.075 4.191 4.460 -0.323 0.000 0.280 498 C C 1.170 175.950 174.990 -0.350 0.000 1.398 498 C CA 0.011 58.778 59.018 -0.418 0.000 1.774 498 C CB -0.709 26.709 27.740 -0.537 0.000 1.888 498 C HN 0.628 nan 8.230 nan 0.000 0.519 499 W N 1.025 122.017 121.300 -0.513 0.000 3.223 499 W HA 0.337 4.794 4.660 -0.338 0.000 0.389 499 W C 0.751 177.140 176.519 -0.217 0.000 1.118 499 W CA -1.029 55.790 57.345 -0.876 0.000 1.902 499 W CB -1.034 27.783 29.460 -1.072 0.000 1.094 499 W HN 0.279 nan 8.180 nan 0.000 0.666 500 R N 1.469 122.026 120.500 0.095 0.000 2.585 500 R HA -0.041 4.105 4.340 -0.323 0.000 0.275 500 R C 1.748 178.210 176.300 0.270 0.000 1.018 500 R CA 0.275 56.453 56.100 0.130 0.000 1.072 500 R CB 0.854 31.175 30.300 0.035 0.000 0.953 500 R HN -0.007 nan 8.270 nan 0.000 0.419 501 K N 1.584 122.118 120.400 0.223 0.000 2.113 501 K HA -0.190 3.936 4.320 -0.323 0.000 0.208 501 K C 0.330 177.010 176.600 0.135 0.000 1.047 501 K CA 1.382 57.791 56.287 0.202 0.000 0.928 501 K CB 0.096 32.672 32.500 0.127 0.000 0.716 501 K HN 0.497 nan 8.250 nan 0.000 0.446 502 D N 0.264 120.721 120.400 0.095 0.000 2.336 502 D HA 0.065 4.511 4.640 -0.323 0.000 0.249 502 D C -1.966 174.372 176.300 0.064 0.000 1.213 502 D CA -2.239 51.796 54.000 0.058 0.000 0.870 502 D CB 1.578 42.396 40.800 0.030 0.000 1.076 502 D HN -0.031 nan 8.370 nan 0.000 0.483 503 P HA -0.171 nan 4.420 nan 0.000 0.217 503 P C 0.894 178.211 177.300 0.027 0.000 1.151 503 P CA 1.063 64.198 63.100 0.057 0.000 0.849 503 P CB 0.394 32.112 31.700 0.029 0.000 0.787 504 E N -0.290 119.916 120.200 0.009 0.000 2.274 504 E HA -0.153 4.003 4.350 -0.323 0.000 0.194 504 E C 1.598 178.179 176.600 -0.031 0.000 0.996 504 E CA 0.856 57.249 56.400 -0.012 0.000 0.840 504 E CB -0.493 29.199 29.700 -0.013 0.000 0.772 504 E HN 0.628 nan 8.360 nan 0.000 0.491 505 E N 0.688 120.873 120.200 -0.026 0.000 2.476 505 E HA 0.082 4.238 4.350 -0.323 0.000 0.191 505 E C 0.430 176.982 176.600 -0.080 0.000 1.064 505 E CA -0.204 56.164 56.400 -0.053 0.000 0.866 505 E CB 0.099 29.775 29.700 -0.039 0.000 0.952 505 E HN -0.115 nan 8.360 nan 0.000 0.492 506 R N 2.002 122.463 120.500 -0.066 0.000 2.490 506 R HA 0.274 4.420 4.340 -0.323 0.000 0.278 506 R C -2.336 173.868 176.300 -0.159 0.000 1.069 506 R CA -1.840 54.201 56.100 -0.099 0.000 1.080 506 R CB 0.547 30.824 30.300 -0.039 0.000 1.030 506 R HN 0.076 nan 8.270 nan 0.000 0.491 507 P HA 0.041 nan 4.420 nan 0.000 0.272 507 P C -0.567 176.603 177.300 -0.218 0.000 1.240 507 P CA -0.360 62.600 63.100 -0.232 0.000 0.791 507 P CB 0.587 32.179 31.700 -0.180 0.000 0.978 508 T N -2.382 112.089 114.554 -0.138 0.000 2.847 508 T HA 0.280 4.436 4.350 -0.323 0.000 0.279 508 T C 0.749 175.353 174.700 -0.160 0.000 0.984 508 T CA -0.108 61.915 62.100 -0.129 0.000 0.988 508 T CB 0.019 68.883 68.868 -0.005 0.000 1.040 508 T HN 0.051 nan 8.240 nan 0.000 0.528 509 F N -0.025 119.898 119.950 -0.044 0.000 2.367 509 F HA 0.153 4.488 4.527 -0.320 0.000 0.298 509 F C 2.627 178.388 175.800 -0.065 0.000 1.094 509 F CA 0.876 58.799 58.000 -0.127 0.000 1.409 509 F CB -0.463 38.440 39.000 -0.161 0.000 1.064 509 F HN 0.822 nan 8.300 nan 0.000 0.528 510 E N -0.563 119.734 120.200 0.162 0.000 2.085 510 E HA -0.307 3.849 4.350 -0.323 0.000 0.194 510 E C 2.174 178.844 176.600 0.116 0.000 0.994 510 E CA 1.465 57.939 56.400 0.122 0.000 0.801 510 E CB -0.378 29.389 29.700 0.112 0.000 0.743 510 E HN 0.498 nan 8.360 nan 0.000 0.453 511 Y N 1.115 121.420 120.300 0.009 0.000 2.163 511 Y HA -0.163 4.191 4.550 -0.326 0.000 0.288 511 Y C 2.059 177.981 175.900 0.036 0.000 1.136 511 Y CA 1.619 59.724 58.100 0.008 0.000 1.147 511 Y CB -0.321 38.108 38.460 -0.052 0.000 0.987 511 Y HN 0.004 nan 8.280 nan 0.000 0.509 512 L N 0.240 121.451 121.223 -0.019 0.000 2.079 512 L HA -0.280 3.866 4.340 -0.323 0.000 0.210 512 L C 2.686 179.561 176.870 0.007 0.000 1.081 512 L CA 1.957 56.763 54.840 -0.057 0.000 0.752 512 L CB -0.703 41.295 42.059 -0.102 0.000 0.896 512 L HN 0.347 nan 8.230 nan 0.000 0.433 513 Q N 0.079 119.889 119.800 0.017 0.000 2.046 513 Q HA -0.215 3.930 4.340 -0.323 0.000 0.200 513 Q C 2.294 178.307 176.000 0.022 0.000 0.975 513 Q CA 1.792 57.618 55.803 0.037 0.000 0.836 513 Q CB -0.072 28.693 28.738 0.044 0.000 0.896 513 Q HN 0.509 nan 8.270 nan 0.000 0.428 514 A N 0.003 122.815 122.820 -0.013 0.000 1.968 514 A HA -0.133 3.993 4.320 -0.323 0.000 0.217 514 A C 1.801 179.349 177.584 -0.060 0.000 1.169 514 A CA 0.966 52.985 52.037 -0.030 0.000 0.638 514 A CB -0.787 18.197 19.000 -0.027 0.000 0.812 514 A HN 0.621 nan 8.150 nan 0.000 0.446 515 F N 0.502 120.270 119.950 -0.304 0.000 2.146 515 F HA -0.059 4.274 4.527 -0.325 0.000 0.298 515 F C 1.792 177.521 175.800 -0.117 0.000 1.096 515 F CA 1.527 59.349 58.000 -0.296 0.000 1.275 515 F CB -0.143 38.535 39.000 -0.536 0.000 1.008 515 F HN 0.125 nan 8.300 nan 0.000 0.480 516 L N 0.007 121.286 121.223 0.092 0.000 2.072 516 L HA -0.136 4.010 4.340 -0.323 0.000 0.205 516 L C 2.347 179.200 176.870 -0.028 0.000 1.079 516 L CA 1.388 56.235 54.840 0.013 0.000 0.752 516 L CB -0.752 41.368 42.059 0.102 0.000 0.906 516 L HN 0.140 nan 8.230 nan 0.000 0.436 517 E N 0.155 120.355 120.200 -0.000 0.000 2.110 517 E HA -0.212 3.944 4.350 -0.323 0.000 0.193 517 E C 1.112 177.711 176.600 -0.001 0.000 0.988 517 E CA 1.300 57.711 56.400 0.018 0.000 0.804 517 E CB -0.006 29.707 29.700 0.022 0.000 0.745 517 E HN 0.459 nan 8.360 nan 0.000 0.458 518 D N -0.733 119.626 120.400 -0.069 0.000 2.339 518 D HA -0.043 4.403 4.640 -0.323 0.000 0.217 518 D C 1.129 177.316 176.300 -0.189 0.000 1.050 518 D CA -0.003 53.938 54.000 -0.098 0.000 0.856 518 D CB -0.137 40.593 40.800 -0.117 0.000 0.922 518 D HN 0.134 nan 8.370 nan 0.000 0.518 519 Y N 0.931 120.956 120.300 -0.458 0.000 2.062 519 Y HA -0.354 4.005 4.550 -0.318 0.000 0.273 519 Y C 1.431 176.943 175.900 -0.646 0.000 1.206 519 Y CA 1.743 59.410 58.100 -0.722 0.000 1.125 519 Y CB -0.506 37.423 38.460 -0.886 0.000 0.951 519 Y HN -0.055 nan 8.280 nan 0.000 0.501 520 F N -1.369 118.485 119.950 -0.160 0.000 2.748 520 F HA -0.040 4.292 4.527 -0.325 0.000 0.299 520 F C 2.127 177.831 175.800 -0.161 0.000 1.154 520 F CA 1.362 59.246 58.000 -0.194 0.000 1.446 520 F CB -0.394 38.563 39.000 -0.071 0.000 1.112 520 F HN -0.011 nan 8.300 nan 0.000 0.584 521 T N -2.561 111.954 114.554 -0.064 0.000 3.085 521 T HA 0.004 4.160 4.350 -0.323 0.000 0.241 521 T C 2.040 176.671 174.700 -0.116 0.000 0.988 521 T CA 0.797 62.866 62.100 -0.050 0.000 1.117 521 T CB 0.043 68.900 68.868 -0.019 0.000 0.978 521 T HN -0.002 nan 8.240 nan 0.000 0.454 522 S N 1.061 116.653 115.700 -0.179 0.000 2.458 522 S HA 0.028 4.303 4.470 -0.323 0.000 0.223 522 S C 1.959 176.413 174.600 -0.243 0.000 1.019 522 S CA 0.887 58.979 58.200 -0.180 0.000 0.937 522 S CB -0.025 63.075 63.200 -0.167 0.000 0.788 522 S HN 0.479 nan 8.310 nan 0.000 0.511 523 T N 0.529 114.826 114.554 -0.429 0.000 3.085 523 T HA 0.196 4.352 4.350 -0.323 0.000 0.241 523 T C 0.364 174.765 174.700 -0.498 0.000 0.988 523 T CA 0.240 62.048 62.100 -0.486 0.000 1.117 523 T CB 0.187 68.619 68.868 -0.727 0.000 0.978 523 T HN 0.048 nan 8.240 nan 0.000 0.454 524 E N 1.789 121.565 120.200 -0.706 0.000 3.588 524 E HA 0.212 4.368 4.350 -0.323 0.000 0.213 524 E C -1.997 174.531 176.600 -0.119 0.000 1.168 524 E CA -1.739 54.424 56.400 -0.394 0.000 1.254 524 E CB 1.167 30.582 29.700 -0.476 0.000 1.302 524 E HN 0.322 nan 8.360 nan 0.000 0.429 525 P HA -0.119 nan 4.420 nan 0.000 0.222 525 P C 0.849 178.188 177.300 0.065 0.000 1.147 525 P CA 0.825 63.931 63.100 0.009 0.000 0.790 525 P CB 0.642 32.327 31.700 -0.024 0.000 0.780 526 Q N -1.125 118.707 119.800 0.053 0.000 2.212 526 Q HA 0.118 4.264 4.340 -0.323 0.000 0.213 526 Q C -0.141 175.908 176.000 0.083 0.000 0.874 526 Q CA -0.785 55.048 55.803 0.050 0.000 0.965 526 Q CB -1.299 27.451 28.738 0.018 0.000 1.074 526 Q HN 0.257 nan 8.270 nan 0.000 0.473 527 Y N 1.011 121.344 120.300 0.055 0.000 2.597 527 Y HA 0.140 4.497 4.550 -0.321 0.000 0.336 527 Y C -0.385 175.555 175.900 0.066 0.000 1.216 527 Y CA 0.307 58.470 58.100 0.104 0.000 1.463 527 Y CB 0.577 39.193 38.460 0.261 0.000 1.303 527 Y HN 0.013 nan 8.280 nan 0.000 0.576 528 Q N 7.754 126.997 119.800 -0.929 0.000 2.304 528 Q HA 0.344 4.490 4.340 -0.323 0.000 0.270 528 Q C -2.570 172.844 176.000 -0.977 0.000 1.035 528 Q CA -2.128 53.218 55.803 -0.762 0.000 0.781 528 Q CB 1.894 30.443 28.738 -0.316 0.000 1.261 528 Q HN 0.600 nan 8.270 nan 0.000 0.444 529 P HA 0.161 nan 4.420 nan 0.000 0.268 529 P C -0.213 177.011 177.300 -0.126 0.000 1.208 529 P CA 0.160 63.108 63.100 -0.253 0.000 0.777 529 P CB 0.982 32.649 31.700 -0.056 0.000 0.875 530 G N 1.037 109.834 108.800 -0.005 0.000 3.262 530 G HA2 0.225 3.991 3.960 -0.323 0.000 0.229 530 G HA3 0.225 3.991 3.960 -0.323 0.000 0.229 530 G C 0.442 175.361 174.900 0.032 0.000 1.280 530 G CA -0.255 44.849 45.100 0.007 0.000 0.951 530 G HN 0.352 nan 8.290 nan 0.000 0.589 531 E N 0.061 120.279 120.200 0.031 0.000 2.158 531 E HA -0.009 4.147 4.350 -0.323 0.000 0.191 531 E C 1.580 178.205 176.600 0.042 0.000 0.982 531 E CA 0.742 57.162 56.400 0.033 0.000 0.823 531 E CB 0.204 29.916 29.700 0.021 0.000 0.766 531 E HN 0.407 nan 8.360 nan 0.000 0.468 532 N N -0.626 118.103 118.700 0.048 0.000 2.503 532 N HA 0.149 4.695 4.740 -0.323 0.000 0.210 532 N C 0.751 176.305 175.510 0.074 0.000 1.077 532 N CA 0.206 53.284 53.050 0.047 0.000 0.855 532 N CB 1.462 39.967 38.487 0.031 0.000 1.323 532 N HN 0.028 nan 8.380 nan 0.000 0.452 533 L N 0.000 121.286 121.223 0.105 0.000 2.949 533 L HA 0.000 4.146 4.340 -0.323 0.000 0.249 533 L CA 0.000 54.935 54.840 0.158 0.000 0.813 533 L CB 0.000 42.148 42.059 0.148 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502