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 3f3t_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LXXXXXXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.635 176.600 0.058 0.000 0.988 257 K CA 0.000 56.320 56.287 0.055 0.000 0.838 257 K CB 0.000 32.535 32.500 0.059 0.000 1.064 258 D N -0.787 119.662 120.400 0.082 0.000 2.668 258 D HA 0.538 5.189 4.640 0.018 0.000 0.249 258 D C 0.619 176.953 176.300 0.056 0.000 1.150 258 D CA -0.005 54.043 54.000 0.079 0.000 1.090 258 D CB 1.809 42.686 40.800 0.129 0.000 1.244 258 D HN 0.392 nan 8.370 nan 0.000 0.636 259 A N -0.454 122.360 122.820 -0.010 0.000 1.969 259 A HA -0.124 4.207 4.320 0.018 0.000 0.218 259 A C 1.834 179.311 177.584 -0.178 0.000 1.169 259 A CA 0.973 52.913 52.037 -0.162 0.000 0.635 259 A CB -0.784 18.012 19.000 -0.340 0.000 0.810 259 A HN 0.613 nan 8.150 nan 0.000 0.445 260 W N 0.876 122.196 121.300 0.033 0.000 2.467 260 W HA 0.080 4.750 4.660 0.016 0.000 0.275 260 W C 0.576 177.108 176.519 0.023 0.000 1.239 260 W CA 0.147 57.507 57.345 0.025 0.000 1.266 260 W CB 0.091 29.553 29.460 0.004 0.000 1.112 260 W HN 0.140 nan 8.180 nan 0.000 0.576 261 E N 1.630 121.959 120.200 0.216 0.000 2.417 261 E HA 0.125 4.486 4.350 0.018 0.000 0.261 261 E C -0.139 176.539 176.600 0.130 0.000 1.000 261 E CA 0.231 56.721 56.400 0.150 0.000 0.919 261 E CB 0.402 30.172 29.700 0.116 0.000 0.955 261 E HN 0.222 nan 8.360 nan 0.000 0.455 262 I N 0.108 120.749 120.570 0.118 0.000 2.689 262 I HA 0.510 4.691 4.170 0.018 0.000 0.299 262 I C -2.638 173.539 176.117 0.101 0.000 1.059 262 I CA -2.918 58.466 61.300 0.139 0.000 1.055 262 I CB 1.781 39.888 38.000 0.179 0.000 1.243 262 I HN 0.079 nan 8.210 nan 0.000 0.425 263 P HA 0.274 nan 4.420 nan 0.000 0.269 263 P C 0.065 177.392 177.300 0.045 0.000 1.209 263 P CA -0.368 62.773 63.100 0.068 0.000 0.776 263 P CB 0.666 32.402 31.700 0.061 0.000 0.876 264 R N 2.015 122.525 120.500 0.017 0.000 2.092 264 R HA -0.124 4.227 4.340 0.018 0.000 0.231 264 R C 1.752 178.017 176.300 -0.059 0.000 1.119 264 R CA 1.225 57.300 56.100 -0.042 0.000 0.970 264 R CB -0.283 30.008 30.300 -0.016 0.000 0.864 264 R HN 0.630 nan 8.270 nan 0.000 0.440 265 E N 1.233 121.422 120.200 -0.019 0.000 2.516 265 E HA -0.098 4.263 4.350 0.018 0.000 0.199 265 E C 1.131 177.735 176.600 0.007 0.000 1.069 265 E CA 1.248 57.637 56.400 -0.018 0.000 0.876 265 E CB -0.030 29.665 29.700 -0.008 0.000 0.843 265 E HN 0.245 nan 8.360 nan 0.000 0.530 266 S N 0.128 115.855 115.700 0.046 0.000 2.603 266 S HA 0.137 4.618 4.470 0.018 0.000 0.220 266 S C 0.800 175.495 174.600 0.158 0.000 0.967 266 S CA -0.443 57.827 58.200 0.116 0.000 0.920 266 S CB -0.341 62.982 63.200 0.205 0.000 0.773 266 S HN 0.186 nan 8.310 nan 0.000 0.529 267 L N 1.307 122.551 121.223 0.035 0.000 2.334 267 L HA 0.604 4.955 4.340 0.018 0.000 0.276 267 L C 0.124 176.952 176.870 -0.070 0.000 1.014 267 L CA -0.761 54.067 54.840 -0.020 0.000 0.815 267 L CB 1.885 43.831 42.059 -0.189 0.000 1.268 267 L HN 0.063 nan 8.230 nan 0.000 0.428 268 R N 2.721 123.195 120.500 -0.042 0.000 2.435 268 R HA 0.451 4.802 4.340 0.018 0.000 0.308 268 R C -1.521 174.742 176.300 -0.060 0.000 0.975 268 R CA -0.861 55.205 56.100 -0.058 0.000 0.867 268 R CB 1.104 31.397 30.300 -0.012 0.000 1.171 268 R HN 0.377 nan 8.270 nan 0.000 0.470 269 L N 4.658 125.790 121.223 -0.151 0.000 2.363 269 L HA 0.195 4.546 4.340 0.018 0.000 0.286 269 L C 0.978 177.908 176.870 0.099 0.000 1.106 269 L CA 0.601 55.354 54.840 -0.145 0.000 0.859 269 L CB 0.961 42.607 42.059 -0.690 0.000 1.223 269 L HN 0.691 nan 8.230 nan 0.000 0.446 270 E N 1.696 122.059 120.200 0.272 0.000 2.045 270 E HA 0.110 4.470 4.350 0.018 0.000 0.190 270 E C -0.263 176.573 176.600 0.393 0.000 0.968 270 E CA 0.552 57.111 56.400 0.264 0.000 0.813 270 E CB 0.356 30.128 29.700 0.120 0.000 0.780 270 E HN 0.280 nan 8.360 nan 0.000 0.455 271 V N 2.028 122.139 119.914 0.327 0.000 2.483 271 V HA 0.140 4.271 4.120 0.018 0.000 0.297 271 V C -0.434 175.469 176.094 -0.319 0.000 1.027 271 V CA -0.990 61.325 62.300 0.025 0.000 0.855 271 V CB 1.654 33.481 31.823 0.007 0.000 0.995 271 V HN 0.080 nan 8.190 nan 0.000 0.424 272 K N 3.882 123.692 120.400 -0.984 0.000 2.436 272 K HA 0.225 4.555 4.320 0.018 0.000 0.282 272 K C 0.339 176.636 176.600 -0.505 0.000 1.044 272 K CA 0.124 55.647 56.287 -1.274 0.000 1.028 272 K CB 0.484 32.306 32.500 -1.129 0.000 0.919 272 K HN 0.671 nan 8.250 nan 0.000 0.474 273 L N 2.785 123.805 121.223 -0.337 0.000 2.425 273 L HA 0.287 4.638 4.340 0.018 0.000 0.215 273 L C 0.965 177.796 176.870 -0.065 0.000 1.065 273 L CA 0.204 54.985 54.840 -0.098 0.000 0.842 273 L CB 0.707 42.794 42.059 0.047 0.000 1.033 273 L HN 0.858 nan 8.230 nan 0.000 0.474 274 G N -0.541 108.216 108.800 -0.073 0.000 2.667 274 G HA2 0.420 4.391 3.960 0.018 0.000 0.294 274 G HA3 0.420 4.391 3.960 0.018 0.000 0.294 274 G C -1.971 172.929 174.900 0.001 0.000 1.467 274 G CA -0.259 44.826 45.100 -0.024 0.000 0.852 274 G HN -0.165 nan 8.290 nan 0.000 0.521 275 Q N 0.112 119.919 119.800 0.012 0.000 2.271 275 Q HA 0.596 4.947 4.340 0.018 0.000 0.268 275 Q C -0.212 175.823 176.000 0.058 0.000 1.021 275 Q CA -0.695 55.138 55.803 0.050 0.000 0.802 275 Q CB 2.200 30.959 28.738 0.035 0.000 1.282 275 Q HN 0.913 nan 8.270 nan 0.000 0.431 276 G N 0.091 108.952 108.800 0.102 0.000 2.820 276 G HA2 0.394 4.365 3.960 0.018 0.000 0.291 276 G HA3 0.394 4.365 3.960 0.018 0.000 0.291 276 G C 0.243 175.207 174.900 0.107 0.000 1.323 276 G CA -0.521 44.650 45.100 0.118 0.000 1.055 276 G HN 0.819 nan 8.290 nan 0.000 0.520 277 C N -1.629 117.727 119.300 0.092 0.000 2.435 277 C HA 0.534 5.004 4.460 0.018 0.000 0.326 277 C C 0.718 175.569 174.990 -0.231 0.000 1.328 277 C CA -0.690 58.294 59.018 -0.057 0.000 1.741 277 C CB -2.255 25.412 27.740 -0.121 0.000 1.998 277 C HN 0.383 nan 8.230 nan 0.000 0.585 278 F N 1.389 121.370 119.950 0.051 0.000 2.706 278 F HA 0.524 5.062 4.527 0.019 0.000 0.313 278 F C 1.494 177.337 175.800 0.072 0.000 1.096 278 F CA 0.821 58.858 58.000 0.062 0.000 1.219 278 F CB 0.566 39.620 39.000 0.091 0.000 1.051 278 F HN 0.573 nan 8.300 nan 0.000 0.568 279 G N 0.041 108.962 108.800 0.201 0.000 2.302 279 G HA2 0.141 4.112 3.960 0.018 0.000 0.264 279 G HA3 0.141 4.112 3.960 0.018 0.000 0.264 279 G C -1.403 173.610 174.900 0.188 0.000 1.335 279 G CA -0.977 44.217 45.100 0.157 0.000 0.982 279 G HN -0.011 nan 8.290 nan 0.000 0.473 280 E N -1.793 118.545 120.200 0.229 0.000 2.378 280 E HA 0.702 5.062 4.350 0.018 0.000 0.265 280 E C -1.283 175.517 176.600 0.333 0.000 0.932 280 E CA -0.929 55.638 56.400 0.277 0.000 0.795 280 E CB 3.049 33.007 29.700 0.429 0.000 1.296 280 E HN 0.400 nan 8.360 nan 0.000 0.438 281 V N 1.604 121.697 119.914 0.298 0.000 2.569 281 V HA 0.347 4.478 4.120 0.018 0.000 0.301 281 V C -1.579 174.678 176.094 0.272 0.000 1.044 281 V CA -0.717 61.767 62.300 0.308 0.000 0.874 281 V CB 0.981 32.944 31.823 0.233 0.000 1.002 281 V HN 0.585 nan 8.190 nan 0.000 0.424 282 W N 4.288 125.659 121.300 0.118 0.000 2.689 282 W HA 0.660 5.331 4.660 0.017 0.000 0.340 282 W C 0.124 176.682 176.519 0.065 0.000 1.060 282 W CA -0.895 56.503 57.345 0.087 0.000 1.218 282 W CB 1.686 31.188 29.460 0.071 0.000 1.410 282 W HN 0.313 nan 8.180 nan 0.000 0.528 283 M N 2.759 122.493 119.600 0.224 0.000 2.233 283 M HA 0.561 5.052 4.480 0.018 0.000 0.350 283 M C 0.011 176.340 176.300 0.049 0.000 1.176 283 M CA 0.731 56.036 55.300 0.009 0.000 1.150 283 M CB 0.197 32.695 32.600 -0.170 0.000 1.530 283 M HN 0.673 nan 8.290 nan 0.000 0.459 284 G N 2.825 111.594 108.800 -0.053 0.000 2.721 284 G HA2 0.598 4.569 3.960 0.018 0.000 0.296 284 G HA3 0.598 4.569 3.960 0.018 0.000 0.296 284 G C -1.738 173.167 174.900 0.007 0.000 1.383 284 G CA -0.410 44.697 45.100 0.011 0.000 0.788 284 G HN 0.606 nan 8.290 nan 0.000 0.500 285 T N 0.243 114.828 114.554 0.052 0.000 2.841 285 T HA 0.499 4.860 4.350 0.018 0.000 0.283 285 T C -1.773 173.046 174.700 0.199 0.000 1.000 285 T CA -0.144 62.017 62.100 0.101 0.000 0.977 285 T CB 1.699 70.600 68.868 0.055 0.000 0.979 285 T HN 0.509 nan 8.240 nan 0.000 0.446 286 W N 4.268 125.581 121.300 0.020 0.000 2.532 286 W HA 0.466 5.137 4.660 0.017 0.000 0.321 286 W C 0.342 176.869 176.519 0.014 0.000 1.037 286 W CA -1.183 56.178 57.345 0.026 0.000 1.220 286 W CB -0.345 29.165 29.460 0.084 0.000 1.361 286 W HN 0.991 nan 8.180 nan 0.000 0.468 287 N N 1.957 120.638 118.700 -0.031 0.000 1.156 287 N HA -0.276 4.475 4.740 0.018 0.000 0.125 287 N C 0.243 175.700 175.510 -0.089 0.000 0.726 287 N CA 2.123 55.078 53.050 -0.159 0.000 0.887 287 N CB -1.270 36.970 38.487 -0.413 0.000 1.163 287 N HN 0.715 nan 8.380 nan 0.000 0.564 288 G N -0.734 107.989 108.800 -0.129 0.000 2.356 288 G HA2 0.435 4.406 3.960 0.018 0.000 0.298 288 G HA3 0.435 4.406 3.960 0.018 0.000 0.298 288 G C 0.438 175.298 174.900 -0.067 0.000 1.145 288 G CA 0.406 45.459 45.100 -0.078 0.000 0.850 288 G HN 1.388 nan 8.290 nan 0.000 0.487 289 T N -1.322 113.219 114.554 -0.022 0.000 3.935 289 T HA -0.250 4.110 4.350 0.018 0.000 0.346 289 T C 0.432 175.145 174.700 0.022 0.000 0.758 289 T CA 1.382 63.482 62.100 -0.000 0.000 1.874 289 T CB -2.440 66.423 68.868 -0.008 0.000 1.875 289 T HN 0.784 nan 8.240 nan 0.000 0.802 290 T N 3.166 117.749 114.554 0.050 0.000 2.874 290 T HA 0.449 4.810 4.350 0.018 0.000 0.321 290 T C 0.340 175.159 174.700 0.199 0.000 1.075 290 T CA -0.901 61.278 62.100 0.132 0.000 0.966 290 T CB 0.926 69.873 68.868 0.131 0.000 1.001 290 T HN 0.312 nan 8.240 nan 0.000 0.476 291 R N 2.538 123.133 120.500 0.158 0.000 2.538 291 R HA 0.310 4.660 4.340 0.018 0.000 0.282 291 R C 0.198 176.601 176.300 0.172 0.000 1.009 291 R CA 0.094 56.243 56.100 0.082 0.000 1.063 291 R CB 0.225 30.577 30.300 0.088 0.000 0.945 291 R HN 0.572 nan 8.270 nan 0.000 0.414 292 V N -1.477 118.477 119.914 0.066 0.000 3.114 292 V HA 0.857 4.988 4.120 0.018 0.000 0.308 292 V C -0.657 175.478 176.094 0.069 0.000 1.168 292 V CA -1.344 61.026 62.300 0.117 0.000 1.015 292 V CB 2.231 34.154 31.823 0.167 0.000 1.050 292 V HN 0.766 nan 8.190 nan 0.000 0.433 293 A N 2.873 125.761 122.820 0.115 0.000 2.317 293 A HA 0.940 5.271 4.320 0.018 0.000 0.327 293 A C -0.701 176.939 177.584 0.095 0.000 1.178 293 A CA -0.667 51.465 52.037 0.158 0.000 0.817 293 A CB 0.729 19.846 19.000 0.195 0.000 1.189 293 A HN 0.935 nan 8.150 nan 0.000 0.489 294 I N 1.921 122.587 120.570 0.160 0.000 2.447 294 I HA 0.369 4.550 4.170 0.018 0.000 0.287 294 I C -0.105 176.170 176.117 0.264 0.000 1.023 294 I CA -0.408 60.994 61.300 0.171 0.000 1.083 294 I CB 2.081 40.163 38.000 0.137 0.000 1.245 294 I HN 0.734 nan 8.210 nan 0.000 0.434 295 K N 4.512 125.060 120.400 0.247 0.000 2.164 295 K HA 0.682 5.013 4.320 0.018 0.000 0.258 295 K C -0.958 175.861 176.600 0.365 0.000 0.951 295 K CA -0.243 56.215 56.287 0.285 0.000 0.844 295 K CB 1.830 34.437 32.500 0.179 0.000 1.099 295 K HN 0.545 nan 8.250 nan 0.000 0.435 296 T N 3.153 117.898 114.554 0.318 0.000 2.908 296 T HA 0.374 4.734 4.350 0.018 0.000 0.290 296 T C -1.430 173.262 174.700 -0.014 0.000 1.034 296 T CA -0.689 61.458 62.100 0.078 0.000 1.010 296 T CB 1.047 69.977 68.868 0.103 0.000 1.068 296 T HN 0.515 nan 8.240 nan 0.000 0.481 297 L N 2.978 123.898 121.223 -0.505 0.000 2.282 297 L HA 0.543 4.893 4.340 0.018 0.000 0.288 297 L C 0.070 176.772 176.870 -0.282 0.000 1.033 297 L CA -0.491 54.003 54.840 -0.576 0.000 0.807 297 L CB 0.848 42.179 42.059 -1.213 0.000 1.209 297 L HN 0.477 nan 8.230 nan 0.000 0.423 298 K N 7.711 128.041 120.400 -0.116 0.000 2.363 298 K HA 0.279 4.610 4.320 0.018 0.000 0.289 298 K C -2.242 174.286 176.600 -0.120 0.000 1.063 298 K CA -1.560 54.672 56.287 -0.092 0.000 0.967 298 K CB 0.473 32.938 32.500 -0.059 0.000 0.987 298 K HN 0.427 nan 8.250 nan 0.000 0.473 299 P HA -0.026 nan 4.420 nan 0.000 0.265 299 P C 0.518 177.764 177.300 -0.089 0.000 1.193 299 P CA 0.783 63.813 63.100 -0.116 0.000 0.765 299 P CB 0.907 32.546 31.700 -0.101 0.000 0.823 300 G N 2.579 111.335 108.800 -0.074 0.000 2.258 300 G HA2 -0.317 3.654 3.960 0.018 0.000 0.233 300 G HA3 -0.317 3.654 3.960 0.018 0.000 0.233 300 G C 1.053 175.918 174.900 -0.059 0.000 1.006 300 G CA 0.634 45.698 45.100 -0.059 0.000 0.620 300 G HN 0.655 nan 8.290 nan 0.000 0.511 301 T N -1.582 112.925 114.554 -0.079 0.000 2.896 301 T HA 0.458 4.819 4.350 0.018 0.000 0.263 301 T C 1.232 175.987 174.700 0.092 0.000 1.050 301 T CA 1.803 63.827 62.100 -0.126 0.000 1.140 301 T CB -0.080 68.583 68.868 -0.342 0.000 0.877 301 T HN 1.576 nan 8.240 nan 0.000 0.457 302 M N -0.614 119.087 119.600 0.167 0.000 2.683 302 M HA 0.685 5.176 4.480 0.018 0.000 0.274 302 M C -1.178 175.191 176.300 0.114 0.000 1.272 302 M CA -0.897 54.530 55.300 0.212 0.000 0.833 302 M CB 1.999 34.800 32.600 0.334 0.000 1.708 302 M HN -0.220 nan 8.290 nan 0.000 0.463 303 S N 1.950 117.710 115.700 0.100 0.000 2.549 303 S HA 0.183 4.664 4.470 0.018 0.000 0.286 303 S C -1.899 172.749 174.600 0.081 0.000 1.314 303 S CA -0.775 57.465 58.200 0.066 0.000 1.062 303 S CB 0.665 63.897 63.200 0.054 0.000 0.865 303 S HN 0.542 nan 8.310 nan 0.000 0.498 304 P HA -0.167 nan 4.420 nan 0.000 0.216 304 P C 1.575 178.934 177.300 0.097 0.000 1.153 304 P CA 0.746 63.875 63.100 0.047 0.000 0.858 304 P CB 0.126 31.830 31.700 0.006 0.000 0.789 305 E N -0.291 119.947 120.200 0.063 0.000 2.049 305 E HA -0.251 4.110 4.350 0.018 0.000 0.198 305 E C 1.932 178.568 176.600 0.059 0.000 1.007 305 E CA 1.931 58.362 56.400 0.052 0.000 0.809 305 E CB -0.600 29.119 29.700 0.032 0.000 0.749 305 E HN 0.093 nan 8.360 nan 0.000 0.450 306 A N 0.127 122.988 122.820 0.069 0.000 1.969 306 A HA -0.149 4.182 4.320 0.018 0.000 0.218 306 A C 2.001 179.625 177.584 0.067 0.000 1.169 306 A CA 1.112 53.179 52.037 0.051 0.000 0.635 306 A CB -0.709 18.321 19.000 0.050 0.000 0.810 306 A HN 0.414 nan 8.150 nan 0.000 0.445 307 F N 0.281 120.214 119.950 -0.027 0.000 2.128 307 F HA 0.022 4.560 4.527 0.019 0.000 0.295 307 F C 1.544 177.313 175.800 -0.051 0.000 1.100 307 F CA 1.370 59.349 58.000 -0.034 0.000 1.260 307 F CB -0.100 38.890 39.000 -0.018 0.000 1.009 307 F HN 0.084 nan 8.300 nan 0.000 0.476 308 L N 0.317 121.599 121.223 0.098 0.000 2.650 308 L HA -0.046 4.305 4.340 0.018 0.000 0.235 308 L C 1.915 178.724 176.870 -0.102 0.000 1.149 308 L CA 0.399 55.221 54.840 -0.030 0.000 0.887 308 L CB -0.591 41.513 42.059 0.075 0.000 1.021 308 L HN 0.292 nan 8.230 nan 0.000 0.441 309 Q N 0.071 119.809 119.800 -0.103 0.000 2.378 309 Q HA -0.188 4.162 4.340 0.018 0.000 0.205 309 Q C 2.022 177.930 176.000 -0.153 0.000 0.954 309 Q CA 0.817 56.560 55.803 -0.100 0.000 0.901 309 Q CB 0.274 28.970 28.738 -0.069 0.000 0.981 309 Q HN 0.486 nan 8.270 nan 0.000 0.483 310 E N -0.632 119.428 120.200 -0.233 0.000 2.028 310 E HA -0.162 4.199 4.350 0.018 0.000 0.190 310 E C 1.644 178.083 176.600 -0.268 0.000 0.984 310 E CA 0.985 57.225 56.400 -0.267 0.000 0.800 310 E CB -0.091 29.388 29.700 -0.369 0.000 0.758 310 E HN 0.402 nan 8.360 nan 0.000 0.448 311 A N 0.723 123.367 122.820 -0.294 0.000 2.014 311 A HA -0.155 4.175 4.320 0.018 0.000 0.218 311 A C 2.044 179.446 177.584 -0.303 0.000 1.163 311 A CA 1.015 52.862 52.037 -0.317 0.000 0.652 311 A CB -0.388 18.427 19.000 -0.307 0.000 0.808 311 A HN 0.324 nan 8.150 nan 0.000 0.449 312 Q N -0.678 118.995 119.800 -0.212 0.000 2.181 312 Q HA -0.126 4.224 4.340 0.018 0.000 0.205 312 Q C 1.926 177.835 176.000 -0.152 0.000 0.980 312 Q CA 1.604 57.314 55.803 -0.155 0.000 0.862 312 Q CB -0.136 28.544 28.738 -0.097 0.000 0.905 312 Q HN 0.515 nan 8.270 nan 0.000 0.429 313 V N 0.043 119.854 119.914 -0.172 0.000 2.599 313 V HA -0.142 3.989 4.120 0.018 0.000 0.245 313 V C 1.914 177.868 176.094 -0.235 0.000 1.046 313 V CA 1.047 63.239 62.300 -0.180 0.000 1.065 313 V CB -0.112 31.621 31.823 -0.149 0.000 0.703 313 V HN 0.384 nan 8.190 nan 0.000 0.464 314 M N -0.868 118.575 119.600 -0.261 0.000 2.492 314 M HA -0.068 4.423 4.480 0.018 0.000 0.262 314 M C 1.982 178.109 176.300 -0.288 0.000 1.090 314 M CA 1.256 56.392 55.300 -0.273 0.000 1.110 314 M CB -0.345 32.077 32.600 -0.296 0.000 1.407 314 M HN 0.190 nan 8.290 nan 0.000 0.470 315 K N 0.913 121.112 120.400 -0.335 0.000 2.211 315 K HA -0.098 4.232 4.320 0.018 0.000 0.203 315 K C 1.457 178.043 176.600 -0.023 0.000 1.050 315 K CA 1.035 57.165 56.287 -0.262 0.000 0.945 315 K CB 0.043 32.391 32.500 -0.254 0.000 0.732 315 K HN 0.321 nan 8.250 nan 0.000 0.451 316 K N 0.210 120.574 120.400 -0.060 0.000 2.367 316 K HA 0.162 4.493 4.320 0.018 0.000 0.194 316 K C -0.086 176.516 176.600 0.003 0.000 1.027 316 K CA 0.134 56.413 56.287 -0.012 0.000 1.075 316 K CB 0.510 32.984 32.500 -0.043 0.000 0.845 316 K HN -0.015 nan 8.250 nan 0.000 0.529 317 L N 2.032 123.242 121.223 -0.021 0.000 2.324 317 L HA 0.384 4.735 4.340 0.018 0.000 0.274 317 L C -0.601 176.310 176.870 0.067 0.000 1.012 317 L CA -0.647 54.235 54.840 0.071 0.000 0.859 317 L CB 1.169 43.183 42.059 -0.075 0.000 1.224 317 L HN -0.004 nan 8.230 nan 0.000 0.429 318 R N 2.779 123.347 120.500 0.113 0.000 2.409 318 R HA 0.614 4.965 4.340 0.018 0.000 0.313 318 R C -1.473 174.668 176.300 -0.266 0.000 0.953 318 R CA -0.580 55.511 56.100 -0.015 0.000 0.849 318 R CB 1.245 31.589 30.300 0.074 0.000 1.171 318 R HN 0.661 nan 8.270 nan 0.000 0.458 319 H N 1.110 119.923 119.070 -0.430 0.000 3.094 319 H HA 0.102 4.667 4.556 0.015 0.000 0.346 319 H C -0.044 175.124 175.328 -0.268 0.000 1.238 319 H CA -0.526 55.191 56.048 -0.553 0.000 1.209 319 H CB 1.827 30.891 29.762 -1.163 0.000 1.911 319 H HN 0.634 nan 8.280 nan 0.000 0.540 320 E N 1.668 121.556 120.200 -0.521 0.000 2.130 320 E HA -0.143 4.217 4.350 0.018 0.000 0.196 320 E C 0.398 176.963 176.600 -0.059 0.000 0.998 320 E CA 1.174 57.416 56.400 -0.263 0.000 0.806 320 E CB 0.219 29.717 29.700 -0.337 0.000 0.738 320 E HN 0.398 nan 8.360 nan 0.000 0.459 321 K N -0.074 120.414 120.400 0.146 0.000 2.440 321 K HA 0.253 4.584 4.320 0.018 0.000 0.206 321 K C 0.252 176.892 176.600 0.067 0.000 1.025 321 K CA 0.001 56.364 56.287 0.126 0.000 1.135 321 K CB 0.533 33.123 32.500 0.149 0.000 0.856 321 K HN 0.080 nan 8.250 nan 0.000 0.502 322 L N 1.102 122.344 121.223 0.033 0.000 2.341 322 L HA 0.401 4.752 4.340 0.018 0.000 0.278 322 L C 0.287 177.127 176.870 -0.050 0.000 1.005 322 L CA -1.406 53.420 54.840 -0.024 0.000 0.818 322 L CB 1.775 43.808 42.059 -0.044 0.000 1.259 322 L HN -0.305 nan 8.230 nan 0.000 0.418 323 V N 1.387 121.255 119.914 -0.076 0.000 2.843 323 V HA -0.096 4.035 4.120 0.018 0.000 0.305 323 V C 0.227 176.258 176.094 -0.105 0.000 1.120 323 V CA 0.146 62.382 62.300 -0.108 0.000 1.254 323 V CB 0.338 32.068 31.823 -0.155 0.000 0.901 323 V HN 0.797 nan 8.190 nan 0.000 0.503 324 Q N 2.814 122.555 119.800 -0.098 0.000 2.282 324 Q HA 0.542 4.892 4.340 0.018 0.000 0.260 324 Q C -0.914 175.045 176.000 -0.068 0.000 0.964 324 Q CA -0.742 55.046 55.803 -0.025 0.000 0.880 324 Q CB 1.634 30.450 28.738 0.130 0.000 1.286 324 Q HN 0.695 nan 8.270 nan 0.000 0.445 325 L N 4.697 125.891 121.223 -0.048 0.000 2.410 325 L HA 0.121 4.472 4.340 0.018 0.000 0.273 325 L C -0.537 176.532 176.870 0.331 0.000 1.152 325 L CA 0.828 55.605 54.840 -0.105 0.000 0.855 325 L CB 0.196 41.959 42.059 -0.494 0.000 1.129 325 L HN 0.781 nan 8.230 nan 0.000 0.463 326 Y N 3.987 124.292 120.300 0.009 0.000 2.422 326 Y HA 0.610 5.171 4.550 0.017 0.000 0.291 326 Y C 0.886 176.822 175.900 0.059 0.000 1.144 326 Y CA 0.043 58.188 58.100 0.075 0.000 1.208 326 Y CB -0.213 38.153 38.460 -0.157 0.000 1.195 326 Y HN 0.672 nan 8.280 nan 0.000 0.535 327 A N -0.889 121.952 122.820 0.035 0.000 2.610 327 A HA 0.716 5.047 4.320 0.018 0.000 0.291 327 A C -1.943 175.627 177.584 -0.023 0.000 1.086 327 A CA -0.509 51.505 52.037 -0.039 0.000 0.677 327 A CB 1.300 19.975 19.000 -0.542 0.000 1.278 327 A HN -0.193 nan 8.150 nan 0.000 0.414 328 V N 0.725 120.673 119.914 0.058 0.000 2.711 328 V HA 0.485 4.616 4.120 0.018 0.000 0.304 328 V C -0.887 175.262 176.094 0.092 0.000 1.097 328 V CA -0.516 61.816 62.300 0.054 0.000 0.906 328 V CB 1.913 33.751 31.823 0.024 0.000 1.015 328 V HN 0.863 nan 8.190 nan 0.000 0.427 329 V N 3.726 123.713 119.914 0.122 0.000 2.370 329 V HA 0.467 4.598 4.120 0.018 0.000 0.279 329 V C 0.729 176.900 176.094 0.128 0.000 1.029 329 V CA 0.044 62.430 62.300 0.142 0.000 0.870 329 V CB 1.525 33.481 31.823 0.221 0.000 0.984 329 V HN 1.012 nan 8.190 nan 0.000 0.451 330 S N 2.041 117.799 115.700 0.096 0.000 2.741 330 S HA 0.455 4.936 4.470 0.018 0.000 0.247 330 S C -0.127 174.503 174.600 0.050 0.000 1.050 330 S CA -0.587 57.658 58.200 0.076 0.000 1.025 330 S CB -0.061 63.182 63.200 0.072 0.000 0.897 330 S HN 0.758 nan 8.310 nan 0.000 0.508 331 E N 0.946 121.171 120.200 0.041 0.000 2.343 331 E HA 0.474 4.834 4.350 0.018 0.000 0.270 331 E C -1.153 175.442 176.600 -0.009 0.000 0.895 331 E CA -0.773 55.637 56.400 0.016 0.000 0.767 331 E CB 1.244 30.957 29.700 0.022 0.000 1.248 331 E HN 0.288 nan 8.360 nan 0.000 0.440 332 E N 2.740 122.916 120.200 -0.041 0.000 2.414 332 E HA 0.080 4.441 4.350 0.018 0.000 0.263 332 E C -2.001 174.576 176.600 -0.039 0.000 1.000 332 E CA -1.175 55.177 56.400 -0.080 0.000 0.914 332 E CB 0.347 29.990 29.700 -0.096 0.000 0.948 332 E HN 0.198 nan 8.360 nan 0.000 0.444 333 P HA 0.060 nan 4.420 nan 0.000 0.271 333 P C -0.504 176.656 177.300 -0.232 0.000 1.216 333 P CA 0.062 63.054 63.100 -0.180 0.000 0.771 333 P CB 0.328 31.947 31.700 -0.136 0.000 0.864 334 I N 0.633 120.950 120.570 -0.421 0.000 2.566 334 I HA 0.551 4.732 4.170 0.018 0.000 0.303 334 I C -0.763 175.029 176.117 -0.541 0.000 0.983 334 I CA -1.053 60.072 61.300 -0.291 0.000 1.235 334 I CB 0.821 38.731 38.000 -0.149 0.000 1.386 334 I HN 0.224 nan 8.210 nan 0.000 0.494 335 Y N 4.041 124.395 120.300 0.089 0.000 2.513 335 Y HA 0.613 5.173 4.550 0.018 0.000 0.340 335 Y C -0.498 175.470 175.900 0.113 0.000 1.055 335 Y CA -0.702 57.466 58.100 0.113 0.000 1.020 335 Y CB 2.122 40.591 38.460 0.015 0.000 1.301 335 Y HN 0.410 nan 8.280 nan 0.000 0.453 336 I N 3.547 124.266 120.570 0.247 0.000 2.378 336 I HA 0.564 4.745 4.170 0.018 0.000 0.291 336 I C -1.045 175.081 176.117 0.015 0.000 0.992 336 I CA -1.026 60.300 61.300 0.044 0.000 1.154 336 I CB 1.577 39.517 38.000 -0.099 0.000 1.315 336 I HN 0.269 nan 8.210 nan 0.000 0.448 337 V N 5.030 124.904 119.914 -0.068 0.000 2.531 337 V HA 0.548 4.679 4.120 0.018 0.000 0.301 337 V C 0.077 176.076 176.094 -0.158 0.000 1.034 337 V CA -0.362 61.875 62.300 -0.106 0.000 0.865 337 V CB 2.064 33.760 31.823 -0.211 0.000 0.995 337 V HN 0.913 nan 8.190 nan 0.000 0.424 338 T N 0.613 115.040 114.554 -0.211 0.000 2.858 338 T HA 0.644 5.005 4.350 0.018 0.000 0.285 338 T C -0.289 174.011 174.700 -0.668 0.000 1.052 338 T CA -0.883 60.979 62.100 -0.397 0.000 1.009 338 T CB 1.784 70.487 68.868 -0.275 0.000 1.241 338 T HN 0.797 nan 8.240 nan 0.000 0.542 339 E N 0.190 119.789 120.200 -1.002 0.000 2.418 339 E HA 0.066 4.427 4.350 0.018 0.000 0.261 339 E C -1.218 175.280 176.600 -0.169 0.000 1.070 339 E CA -0.726 55.245 56.400 -0.714 0.000 0.931 339 E CB 0.194 29.647 29.700 -0.412 0.000 0.954 339 E HN 0.583 nan 8.360 nan 0.000 0.439 340 Y N 3.133 123.358 120.300 -0.125 0.000 2.365 340 Y HA 0.180 4.741 4.550 0.018 0.000 0.340 340 Y C -0.584 175.300 175.900 -0.027 0.000 1.016 340 Y CA -1.138 56.939 58.100 -0.038 0.000 1.196 340 Y CB 0.866 39.343 38.460 0.029 0.000 1.167 340 Y HN 0.470 nan 8.280 nan 0.000 0.509 341 M N 6.182 125.509 119.600 -0.454 0.000 2.055 341 M HA 0.136 4.627 4.480 0.018 0.000 0.346 341 M C 1.146 177.057 176.300 -0.648 0.000 1.074 341 M CA -0.173 54.880 55.300 -0.412 0.000 1.009 341 M CB 0.674 33.133 32.600 -0.235 0.000 1.423 341 M HN 0.801 nan 8.290 nan 0.000 0.410 342 S N 2.145 117.480 115.700 -0.608 0.000 2.447 342 S HA -0.030 4.451 4.470 0.018 0.000 0.233 342 S C 1.117 175.566 174.600 -0.251 0.000 1.006 342 S CA 0.771 58.613 58.200 -0.596 0.000 0.957 342 S CB 0.012 63.103 63.200 -0.181 0.000 0.773 342 S HN 0.660 nan 8.310 nan 0.000 0.507 343 K N 1.394 121.683 120.400 -0.185 0.000 2.372 343 K HA 0.365 4.695 4.320 0.018 0.000 0.200 343 K C 1.130 177.728 176.600 -0.003 0.000 1.022 343 K CA 0.298 56.560 56.287 -0.042 0.000 1.125 343 K CB 0.356 32.840 32.500 -0.026 0.000 0.855 343 K HN 0.506 nan 8.250 nan 0.000 0.524 344 G N 1.706 110.468 108.800 -0.063 0.000 2.593 344 G HA2 -0.309 3.662 3.960 0.018 0.000 0.237 344 G HA3 -0.309 3.662 3.960 0.018 0.000 0.237 344 G C 0.119 175.051 174.900 0.054 0.000 1.312 344 G CA -0.453 44.663 45.100 0.028 0.000 0.896 344 G HN 0.402 nan 8.290 nan 0.000 0.574 345 C N -0.401 118.967 119.300 0.114 0.000 2.605 345 C HA 0.697 5.167 4.460 0.018 0.000 0.404 345 C C 2.169 177.227 174.990 0.114 0.000 1.284 345 C CA 0.097 59.197 59.018 0.136 0.000 2.199 345 C CB 0.653 28.463 27.740 0.116 0.000 2.647 345 C HN 1.538 nan 8.230 nan 0.000 0.604 346 L N 2.544 123.826 121.223 0.099 0.000 2.046 346 L HA -0.016 4.334 4.340 0.018 0.000 0.208 346 L C 2.138 179.106 176.870 0.163 0.000 1.077 346 L CA 1.851 56.763 54.840 0.120 0.000 0.747 346 L CB -1.182 40.924 42.059 0.079 0.000 0.896 346 L HN 0.921 nan 8.230 nan 0.000 0.432 347 L N -0.070 121.217 121.223 0.107 0.000 1.978 347 L HA -0.294 4.056 4.340 0.018 0.000 0.218 347 L C 2.131 179.058 176.870 0.094 0.000 1.075 347 L CA 2.320 57.214 54.840 0.091 0.000 0.767 347 L CB -1.131 40.952 42.059 0.040 0.000 0.890 347 L HN 0.356 nan 8.230 nan 0.000 0.434 348 D N -1.290 119.159 120.400 0.081 0.000 2.221 348 D HA -0.236 4.415 4.640 0.018 0.000 0.204 348 D C 2.002 178.377 176.300 0.124 0.000 0.982 348 D CA 1.417 55.464 54.000 0.078 0.000 0.857 348 D CB -0.230 40.605 40.800 0.058 0.000 0.934 348 D HN 0.446 nan 8.370 nan 0.000 0.475 349 F N 0.796 120.757 119.950 0.019 0.000 2.128 349 F HA -0.112 4.426 4.527 0.019 0.000 0.295 349 F C 1.966 177.783 175.800 0.029 0.000 1.100 349 F CA 0.573 58.589 58.000 0.026 0.000 1.260 349 F CB -0.054 38.962 39.000 0.027 0.000 1.009 349 F HN -0.163 nan 8.300 nan 0.000 0.476 350 L N 0.695 122.007 121.223 0.147 0.000 2.079 350 L HA -0.198 4.153 4.340 0.018 0.000 0.210 350 L C 2.184 179.033 176.870 -0.034 0.000 1.081 350 L CA 1.739 56.603 54.840 0.041 0.000 0.752 350 L CB -1.262 40.853 42.059 0.095 0.000 0.896 350 L HN 0.145 nan 8.230 nan 0.000 0.433 351 K N -1.108 119.284 120.400 -0.014 0.000 2.098 351 K HA 0.067 4.398 4.320 0.018 0.000 0.203 351 K C 1.319 177.884 176.600 -0.058 0.000 1.051 351 K CA 0.559 56.832 56.287 -0.024 0.000 0.957 351 K CB -0.405 32.097 32.500 0.003 0.000 0.738 351 K HN 0.364 nan 8.250 nan 0.000 0.447 352 G N 0.699 109.456 108.800 -0.072 0.000 2.647 352 G HA2 -0.153 3.818 3.960 0.018 0.000 0.271 352 G HA3 -0.153 3.818 3.960 0.018 0.000 0.271 352 G C 0.493 175.321 174.900 -0.119 0.000 1.300 352 G CA -0.257 44.794 45.100 -0.082 0.000 0.997 352 G HN 0.255 nan 8.290 nan 0.000 0.533 353 E N -0.940 119.212 120.200 -0.080 0.000 2.236 353 E HA -0.283 4.078 4.350 0.018 0.000 0.205 353 E C 2.117 178.685 176.600 -0.053 0.000 1.028 353 E CA 1.746 58.116 56.400 -0.049 0.000 0.827 353 E CB -0.042 29.662 29.700 0.006 0.000 0.735 353 E HN 0.396 nan 8.360 nan 0.000 0.470 354 M N -0.901 118.609 119.600 -0.150 0.000 2.541 354 M HA 0.136 4.627 4.480 0.018 0.000 0.252 354 M C 1.650 177.789 176.300 -0.270 0.000 1.125 354 M CA 0.982 56.167 55.300 -0.191 0.000 1.091 354 M CB 0.423 32.702 32.600 -0.534 0.000 1.420 354 M HN 0.085 nan 8.290 nan 0.000 0.486 355 G N 0.292 108.922 108.800 -0.284 0.000 2.443 355 G HA2 -0.208 3.763 3.960 0.018 0.000 0.219 355 G HA3 -0.208 3.763 3.960 0.018 0.000 0.219 355 G C 1.485 176.284 174.900 -0.168 0.000 1.131 355 G CA 0.850 45.828 45.100 -0.203 0.000 0.775 355 G HN 0.576 nan 8.290 nan 0.000 0.547 356 K N -0.295 119.940 120.400 -0.274 0.000 2.486 356 K HA 0.039 4.370 4.320 0.018 0.000 0.194 356 K C 0.983 177.286 176.600 -0.495 0.000 1.033 356 K CA 0.364 56.417 56.287 -0.390 0.000 1.004 356 K CB -0.212 31.974 32.500 -0.523 0.000 0.798 356 K HN 0.453 nan 8.250 nan 0.000 0.495 357 Y N 0.794 121.067 120.300 -0.045 0.000 2.449 357 Y HA 0.264 4.824 4.550 0.018 0.000 0.254 357 Y C 0.511 176.413 175.900 0.003 0.000 1.140 357 Y CA -0.650 57.439 58.100 -0.018 0.000 1.272 357 Y CB 0.455 38.903 38.460 -0.020 0.000 1.114 357 Y HN -0.163 nan 8.280 nan 0.000 0.525 358 L N 2.140 123.422 121.223 0.098 0.000 2.410 358 L HA 0.215 4.566 4.340 0.018 0.000 0.273 358 L C 0.243 177.161 176.870 0.080 0.000 1.152 358 L CA -0.024 54.875 54.840 0.097 0.000 0.855 358 L CB 0.330 42.444 42.059 0.091 0.000 1.129 358 L HN 0.080 nan 8.230 nan 0.000 0.463 359 R N 1.569 122.122 120.500 0.088 0.000 2.960 359 R HA 0.321 4.672 4.340 0.018 0.000 0.249 359 R C 0.775 177.125 176.300 0.084 0.000 1.192 359 R CA -0.956 55.203 56.100 0.098 0.000 1.035 359 R CB 0.749 31.121 30.300 0.120 0.000 1.234 359 R HN 0.455 nan 8.270 nan 0.000 0.493 360 L N 2.108 123.400 121.223 0.115 0.000 2.043 360 L HA -0.129 4.222 4.340 0.018 0.000 0.212 360 L C -0.861 176.039 176.870 0.051 0.000 1.075 360 L CA 2.520 57.411 54.840 0.084 0.000 0.752 360 L CB -1.369 40.766 42.059 0.126 0.000 0.891 360 L HN 0.368 nan 8.230 nan 0.000 0.432 361 P HA -0.127 nan 4.420 nan 0.000 0.219 361 P C 1.378 178.655 177.300 -0.038 0.000 1.150 361 P CA 1.028 63.955 63.100 -0.288 0.000 0.814 361 P CB 0.106 31.434 31.700 -0.620 0.000 0.787 362 Q N -0.569 119.231 119.800 0.000 0.000 2.079 362 Q HA -0.040 4.311 4.340 0.018 0.000 0.200 362 Q C 2.145 178.190 176.000 0.075 0.000 0.974 362 Q CA 1.229 57.062 55.803 0.050 0.000 0.840 362 Q CB -1.250 27.535 28.738 0.079 0.000 0.898 362 Q HN 0.236 nan 8.270 nan 0.000 0.430 363 L N -0.827 120.441 121.223 0.074 0.000 2.083 363 L HA -0.144 4.207 4.340 0.018 0.000 0.209 363 L C 2.102 179.002 176.870 0.050 0.000 1.083 363 L CA 0.683 55.562 54.840 0.066 0.000 0.752 363 L CB -0.481 41.609 42.059 0.052 0.000 0.899 363 L HN 0.076 nan 8.230 nan 0.000 0.433 364 V N -0.320 119.633 119.914 0.065 0.000 2.453 364 V HA -0.275 3.856 4.120 0.018 0.000 0.247 364 V C 2.322 178.464 176.094 0.080 0.000 1.048 364 V CA 1.877 64.191 62.300 0.023 0.000 1.049 364 V CB -0.465 31.319 31.823 -0.066 0.000 0.672 364 V HN 0.553 nan 8.190 nan 0.000 0.457 365 D N -0.154 120.315 120.400 0.115 0.000 2.123 365 D HA -0.228 4.423 4.640 0.018 0.000 0.196 365 D C 2.166 178.517 176.300 0.086 0.000 0.992 365 D CA 1.729 55.788 54.000 0.098 0.000 0.833 365 D CB 0.032 40.880 40.800 0.080 0.000 0.954 365 D HN 0.401 nan 8.370 nan 0.000 0.455 366 M N 0.547 120.194 119.600 0.078 0.000 2.086 366 M HA -0.159 4.332 4.480 0.018 0.000 0.261 366 M C 2.557 178.921 176.300 0.106 0.000 1.067 366 M CA 1.638 56.983 55.300 0.074 0.000 1.116 366 M CB -0.248 32.392 32.600 0.067 0.000 1.348 366 M HN 0.025 nan 8.290 nan 0.000 0.407 367 A N 0.329 123.218 122.820 0.114 0.000 1.972 367 A HA -0.035 4.296 4.320 0.018 0.000 0.219 367 A C 2.360 180.127 177.584 0.304 0.000 1.169 367 A CA 1.843 54.008 52.037 0.213 0.000 0.635 367 A CB -0.856 18.229 19.000 0.141 0.000 0.810 367 A HN 0.511 nan 8.150 nan 0.000 0.446 368 A N -0.624 122.309 122.820 0.187 0.000 1.930 368 A HA -0.172 4.159 4.320 0.018 0.000 0.217 368 A C 2.102 179.765 177.584 0.132 0.000 1.175 368 A CA 1.539 53.670 52.037 0.156 0.000 0.627 368 A CB -0.483 18.585 19.000 0.114 0.000 0.815 368 A HN 0.664 nan 8.150 nan 0.000 0.443 369 Q N -0.402 119.469 119.800 0.117 0.000 2.050 369 Q HA -0.109 4.241 4.340 0.018 0.000 0.202 369 Q C 2.006 178.065 176.000 0.098 0.000 0.980 369 Q CA 1.618 57.477 55.803 0.094 0.000 0.840 369 Q CB -0.374 28.403 28.738 0.065 0.000 0.898 369 Q HN 0.735 nan 8.270 nan 0.000 0.424 370 I N 0.936 121.590 120.570 0.141 0.000 2.226 370 I HA -0.289 3.892 4.170 0.018 0.000 0.245 370 I C 2.477 178.639 176.117 0.074 0.000 1.100 370 I CA 1.025 62.419 61.300 0.156 0.000 1.374 370 I CB -0.480 37.706 38.000 0.310 0.000 1.057 370 I HN 0.162 nan 8.210 nan 0.000 0.413 371 A N -0.157 122.718 122.820 0.091 0.000 1.908 371 A HA -0.268 4.063 4.320 0.018 0.000 0.218 371 A C 2.504 180.043 177.584 -0.074 0.000 1.181 371 A CA 2.353 54.322 52.037 -0.114 0.000 0.627 371 A CB -0.865 18.094 19.000 -0.068 0.000 0.818 371 A HN 0.421 nan 8.150 nan 0.000 0.445 372 S N -0.654 115.052 115.700 0.011 0.000 2.356 372 S HA -0.029 4.452 4.470 0.018 0.000 0.223 372 S C 2.105 176.668 174.600 -0.062 0.000 1.032 372 S CA 1.763 59.986 58.200 0.038 0.000 1.005 372 S CB -0.809 62.466 63.200 0.125 0.000 0.867 372 S HN 0.714 nan 8.310 nan 0.000 0.449 373 G N 1.481 110.242 108.800 -0.064 0.000 2.469 373 G HA2 -0.191 3.780 3.960 0.018 0.000 0.219 373 G HA3 -0.191 3.780 3.960 0.018 0.000 0.219 373 G C 1.426 176.182 174.900 -0.241 0.000 1.150 373 G CA 1.122 46.120 45.100 -0.169 0.000 0.763 373 G HN 0.468 nan 8.290 nan 0.000 0.561 374 M N 0.785 120.179 119.600 -0.343 0.000 2.447 374 M HA 0.231 4.721 4.480 0.018 0.000 0.264 374 M C 2.866 178.854 176.300 -0.521 0.000 1.095 374 M CA 0.755 55.653 55.300 -0.671 0.000 1.125 374 M CB -0.644 31.058 32.600 -1.496 0.000 1.389 374 M HN 0.315 nan 8.290 nan 0.000 0.459 375 A N -0.766 121.911 122.820 -0.238 0.000 1.969 375 A HA -0.192 4.139 4.320 0.018 0.000 0.218 375 A C 2.076 179.637 177.584 -0.037 0.000 1.169 375 A CA 1.060 53.080 52.037 -0.029 0.000 0.635 375 A CB -0.861 18.169 19.000 0.050 0.000 0.810 375 A HN 0.507 nan 8.150 nan 0.000 0.445 376 Y N 0.347 120.480 120.300 -0.277 0.000 2.184 376 Y HA -0.122 4.438 4.550 0.016 0.000 0.290 376 Y C 2.233 178.037 175.900 -0.160 0.000 1.129 376 Y CA 1.784 59.716 58.100 -0.279 0.000 1.144 376 Y CB -0.300 37.756 38.460 -0.673 0.000 0.995 376 Y HN 0.041 nan 8.280 nan 0.000 0.513 377 V N 1.245 121.112 119.914 -0.078 0.000 2.282 377 V HA -0.378 3.753 4.120 0.018 0.000 0.249 377 V C 2.403 178.462 176.094 -0.058 0.000 1.057 377 V CA 2.446 64.710 62.300 -0.059 0.000 1.032 377 V CB -0.816 31.030 31.823 0.037 0.000 0.645 377 V HN 0.584 nan 8.190 nan 0.000 0.447 378 E N 0.180 120.357 120.200 -0.039 0.000 2.051 378 E HA -0.250 4.111 4.350 0.018 0.000 0.192 378 E C 2.388 178.982 176.600 -0.010 0.000 0.991 378 E CA 1.410 57.836 56.400 0.045 0.000 0.799 378 E CB -0.108 29.684 29.700 0.154 0.000 0.748 378 E HN 0.557 nan 8.360 nan 0.000 0.449 379 R N -0.565 119.890 120.500 -0.075 0.000 2.189 379 R HA -0.006 4.345 4.340 0.018 0.000 0.223 379 R C 1.889 178.092 176.300 -0.162 0.000 1.092 379 R CA 0.863 56.906 56.100 -0.095 0.000 0.989 379 R CB -0.002 30.246 30.300 -0.087 0.000 0.876 379 R HN 0.302 nan 8.270 nan 0.000 0.457 380 M N 0.262 119.707 119.600 -0.258 0.000 2.561 380 M HA 0.067 4.557 4.480 0.018 0.000 0.238 380 M C -0.153 176.109 176.300 -0.064 0.000 1.131 380 M CA 0.393 55.552 55.300 -0.235 0.000 1.046 380 M CB -0.594 31.765 32.600 -0.402 0.000 1.532 380 M HN 0.029 nan 8.290 nan 0.000 0.497 381 N N -0.325 118.366 118.700 -0.016 0.000 2.747 381 N HA -0.224 4.527 4.740 0.018 0.000 0.249 381 N C -0.788 174.780 175.510 0.096 0.000 1.107 381 N CA 0.553 53.624 53.050 0.035 0.000 0.707 381 N CB -1.800 36.700 38.487 0.021 0.000 1.054 381 N HN 0.440 nan 8.380 nan 0.000 0.555 382 Y N -0.769 119.501 120.300 -0.050 0.000 2.596 382 Y HA 0.735 5.295 4.550 0.016 0.000 0.326 382 Y C 0.052 175.958 175.900 0.009 0.000 1.167 382 Y CA -0.747 57.332 58.100 -0.035 0.000 1.246 382 Y CB 1.378 39.802 38.460 -0.061 0.000 1.347 382 Y HN -0.141 nan 8.280 nan 0.000 0.515 383 V N 3.387 123.021 119.914 -0.468 0.000 2.686 383 V HA 0.156 4.286 4.120 0.018 0.000 0.306 383 V C 0.322 176.292 176.094 -0.206 0.000 1.065 383 V CA -0.699 61.483 62.300 -0.196 0.000 0.894 383 V CB 1.433 33.168 31.823 -0.146 0.000 1.004 383 V HN 0.945 nan 8.190 nan 0.000 0.424 384 H N 3.885 122.958 119.070 0.005 0.000 2.294 384 H HA 0.117 4.684 4.556 0.017 0.000 0.306 384 H C 1.532 176.876 175.328 0.028 0.000 1.065 384 H CA 2.185 58.265 56.048 0.054 0.000 1.343 384 H CB 0.436 30.262 29.762 0.106 0.000 1.396 384 H HN 0.725 nan 8.280 nan 0.000 0.506 385 R N -1.212 119.499 120.500 0.352 0.000 3.405 385 R HA -0.150 4.201 4.340 0.018 0.000 0.458 385 R C -0.360 176.159 176.300 0.366 0.000 0.589 385 R CA 1.241 57.532 56.100 0.318 0.000 1.480 385 R CB -1.310 28.956 30.300 -0.056 0.000 2.107 385 R HN 0.345 nan 8.270 nan 0.000 0.379 386 D N 0.190 120.876 120.400 0.477 0.000 2.914 386 D HA 0.119 4.769 4.640 0.018 0.000 0.349 386 D C -1.064 175.253 176.300 0.029 0.000 1.540 386 D CA -0.358 53.810 54.000 0.279 0.000 0.778 386 D CB 0.346 41.288 40.800 0.236 0.000 1.213 386 D HN 0.018 nan 8.370 nan 0.000 0.451 387 L N 2.736 123.881 121.223 -0.131 0.000 2.597 387 L HA 0.287 4.638 4.340 0.018 0.000 0.271 387 L C 0.159 177.015 176.870 -0.023 0.000 1.157 387 L CA 0.963 55.651 54.840 -0.253 0.000 0.928 387 L CB -0.402 41.616 42.059 -0.068 0.000 1.216 387 L HN 0.239 nan 8.230 nan 0.000 0.481 388 R N 3.390 123.823 120.500 -0.113 0.000 2.728 388 R HA 0.617 4.968 4.340 0.018 0.000 0.274 388 R C 0.217 176.461 176.300 -0.094 0.000 1.032 388 R CA -0.402 55.605 56.100 -0.156 0.000 0.866 388 R CB 0.358 30.143 30.300 -0.859 0.000 1.263 388 R HN 0.259 nan 8.270 nan 0.000 0.475 389 A N 0.745 123.566 122.820 0.001 0.000 2.084 389 A HA -0.109 4.222 4.320 0.018 0.000 0.221 389 A C 2.012 179.604 177.584 0.013 0.000 1.161 389 A CA 2.049 54.113 52.037 0.045 0.000 0.653 389 A CB -0.786 18.279 19.000 0.110 0.000 0.802 389 A HN 0.803 nan 8.150 nan 0.000 0.457 390 A N -0.711 122.060 122.820 -0.080 0.000 2.119 390 A HA -0.051 4.279 4.320 0.018 0.000 0.217 390 A C 1.552 179.200 177.584 0.106 0.000 1.153 390 A CA 1.296 53.294 52.037 -0.064 0.000 0.692 390 A CB -0.227 18.659 19.000 -0.190 0.000 0.799 390 A HN 0.484 nan 8.150 nan 0.000 0.458 391 N N -0.325 118.450 118.700 0.125 0.000 2.177 391 N HA 0.198 4.949 4.740 0.018 0.000 0.218 391 N C -0.584 175.004 175.510 0.130 0.000 1.182 391 N CA 0.039 53.232 53.050 0.238 0.000 0.882 391 N CB 0.677 39.259 38.487 0.159 0.000 1.052 391 N HN 0.235 nan 8.380 nan 0.000 0.519 392 I N 1.724 122.357 120.570 0.104 0.000 2.359 392 I HA 0.330 4.511 4.170 0.018 0.000 0.294 392 I C 0.398 176.553 176.117 0.064 0.000 0.987 392 I CA -0.529 60.806 61.300 0.059 0.000 1.225 392 I CB 1.283 39.309 38.000 0.043 0.000 1.366 392 I HN -0.229 nan 8.210 nan 0.000 0.466 393 L N 5.911 127.136 121.223 0.003 0.000 2.334 393 L HA 0.608 4.959 4.340 0.018 0.000 0.275 393 L C -0.356 176.454 176.870 -0.101 0.000 1.036 393 L CA -0.832 53.989 54.840 -0.031 0.000 0.807 393 L CB 2.077 44.089 42.059 -0.078 0.000 1.231 393 L HN 0.242 nan 8.230 nan 0.000 0.438 394 V N 1.487 121.300 119.914 -0.168 0.000 2.604 394 V HA 0.714 4.845 4.120 0.018 0.000 0.305 394 V C 0.445 176.380 176.094 -0.266 0.000 1.043 394 V CA -0.371 61.757 62.300 -0.287 0.000 0.888 394 V CB 1.642 33.106 31.823 -0.599 0.000 0.995 394 V HN 0.925 nan 8.190 nan 0.000 0.429 395 G N 2.178 110.843 108.800 -0.225 0.000 3.119 395 G HA2 0.527 4.498 3.960 0.018 0.000 0.206 395 G HA3 0.527 4.498 3.960 0.018 0.000 0.206 395 G C -0.494 174.321 174.900 -0.142 0.000 1.313 395 G CA -0.464 44.531 45.100 -0.176 0.000 1.010 395 G HN 0.527 nan 8.290 nan 0.000 0.578 396 E N 0.464 120.618 120.200 -0.076 0.000 2.392 396 E HA 0.010 4.371 4.350 0.018 0.000 0.256 396 E C 0.479 177.061 176.600 -0.030 0.000 1.145 396 E CA -0.185 56.195 56.400 -0.032 0.000 0.929 396 E CB 0.450 30.149 29.700 -0.002 0.000 0.998 396 E HN 0.655 nan 8.360 nan 0.000 0.442 397 N N 1.422 120.120 118.700 -0.004 0.000 2.708 397 N HA -0.261 4.489 4.740 0.018 0.000 0.251 397 N C -0.300 175.203 175.510 -0.011 0.000 1.017 397 N CA 0.324 53.376 53.050 0.003 0.000 0.742 397 N CB -0.775 37.716 38.487 0.005 0.000 0.943 397 N HN 0.540 nan 8.380 nan 0.000 0.539 398 L N -2.564 118.637 121.223 -0.038 0.000 4.001 398 L HA -0.266 4.085 4.340 0.018 0.000 0.413 398 L C -0.039 176.784 176.870 -0.078 0.000 1.185 398 L CA 0.265 55.064 54.840 -0.070 0.000 0.963 398 L CB -1.658 40.410 42.059 0.015 0.000 1.976 398 L HN 0.090 nan 8.230 nan 0.000 0.939 399 V N 0.030 119.894 119.914 -0.082 0.000 2.585 399 V HA -0.002 4.129 4.120 0.018 0.000 0.296 399 V C 0.844 176.884 176.094 -0.090 0.000 1.035 399 V CA 0.282 62.544 62.300 -0.064 0.000 1.084 399 V CB 1.064 32.854 31.823 -0.054 0.000 0.953 399 V HN 0.390 nan 8.190 nan 0.000 0.483 400 C N 6.061 125.330 119.300 -0.052 0.000 2.456 400 C HA 0.705 5.176 4.460 0.018 0.000 0.325 400 C C 0.036 175.014 174.990 -0.021 0.000 1.217 400 C CA -1.226 57.763 59.018 -0.049 0.000 1.687 400 C CB 1.097 28.827 27.740 -0.017 0.000 2.270 400 C HN 0.880 nan 8.230 nan 0.000 0.499 401 K N 1.456 121.838 120.400 -0.030 0.000 2.498 401 K HA 0.571 4.902 4.320 0.018 0.000 0.254 401 K C -1.362 175.230 176.600 -0.014 0.000 0.933 401 K CA -0.642 55.634 56.287 -0.018 0.000 0.806 401 K CB 2.107 34.583 32.500 -0.040 0.000 1.301 401 K HN 0.378 nan 8.250 nan 0.000 0.432 402 V N 1.987 121.903 119.914 0.003 0.000 2.637 402 V HA 0.400 4.531 4.120 0.018 0.000 0.296 402 V C 0.196 176.298 176.094 0.015 0.000 1.046 402 V CA 0.210 62.527 62.300 0.029 0.000 1.066 402 V CB 0.863 32.718 31.823 0.053 0.000 0.968 402 V HN 0.975 nan 8.190 nan 0.000 0.483 403 A N 3.799 126.643 122.820 0.040 0.000 2.524 403 A HA 0.841 5.172 4.320 0.018 0.000 0.289 403 A C -1.239 176.359 177.584 0.022 0.000 1.248 403 A CA -0.486 51.511 52.037 -0.066 0.000 0.712 403 A CB 2.008 20.861 19.000 -0.246 0.000 1.312 403 A HN 0.655 nan 8.150 nan 0.000 0.441 404 D N -0.982 119.324 120.400 -0.156 0.000 2.613 404 D HA 0.387 5.038 4.640 0.018 0.000 0.230 404 D C -0.958 175.246 176.300 -0.160 0.000 1.365 404 D CA -0.306 53.652 54.000 -0.071 0.000 0.976 404 D CB 0.687 41.416 40.800 -0.118 0.000 1.415 404 D HN 0.203 nan 8.370 nan 0.000 0.589 405 F N 1.787 121.727 119.950 -0.017 0.000 2.748 405 F HA 0.207 4.745 4.527 0.018 0.000 0.299 405 F C 2.103 177.876 175.800 -0.046 0.000 1.154 405 F CA 0.894 58.878 58.000 -0.028 0.000 1.446 405 F CB 0.250 39.239 39.000 -0.018 0.000 1.112 405 F HN 0.674 nan 8.300 nan 0.000 0.584 406 G N 1.202 110.054 108.800 0.085 0.000 2.272 406 G HA2 -0.282 3.689 3.960 0.018 0.000 0.280 406 G HA3 -0.282 3.689 3.960 0.018 0.000 0.280 406 G C 0.083 174.965 174.900 -0.030 0.000 1.067 406 G CA -0.218 44.872 45.100 -0.016 0.000 0.902 406 G HN 0.176 nan 8.290 nan 0.000 0.500 425 P HA 0.461 nan 4.420 nan 0.000 0.211 425 P C 1.168 178.664 177.300 0.326 0.000 1.856 425 P CA 0.092 63.372 63.100 0.300 0.000 0.962 425 P CB 0.251 32.068 31.700 0.195 0.000 1.785 426 I N 0.248 120.936 120.570 0.197 0.000 2.300 426 I HA -0.305 3.875 4.170 0.018 0.000 0.252 426 I C 2.061 178.247 176.117 0.115 0.000 1.119 426 I CA 1.465 62.824 61.300 0.099 0.000 1.384 426 I CB -0.100 37.906 38.000 0.011 0.000 1.062 426 I HN 0.112 nan 8.210 nan 0.000 0.426 427 K N -0.522 119.996 120.400 0.196 0.000 2.283 427 K HA -0.144 4.186 4.320 0.018 0.000 0.202 427 K C 1.426 178.082 176.600 0.092 0.000 1.048 427 K CA 0.971 57.285 56.287 0.046 0.000 0.948 427 K CB 0.012 32.419 32.500 -0.155 0.000 0.742 427 K HN 0.460 nan 8.250 nan 0.000 0.458 428 W N 1.224 122.644 121.300 0.201 0.000 3.127 428 W HA 0.129 4.799 4.660 0.017 0.000 0.344 428 W C -0.139 176.540 176.519 0.267 0.000 1.151 428 W CA -0.078 57.421 57.345 0.256 0.000 1.765 428 W CB 0.595 30.174 29.460 0.199 0.000 1.085 428 W HN -0.183 nan 8.180 nan 0.000 0.596 429 T N 0.814 115.540 114.554 0.285 0.000 2.855 429 T HA 0.560 4.920 4.350 0.018 0.000 0.281 429 T C 0.206 174.661 174.700 -0.408 0.000 1.007 429 T CA -0.442 61.675 62.100 0.028 0.000 1.009 429 T CB 2.405 71.277 68.868 0.007 0.000 0.983 429 T HN -0.060 nan 8.240 nan 0.000 0.455 430 A N 4.150 126.556 122.820 -0.690 0.000 2.445 430 A HA 0.426 4.757 4.320 0.018 0.000 0.242 430 A C -1.108 175.949 177.584 -0.879 0.000 1.075 430 A CA -1.158 50.106 52.037 -1.287 0.000 0.777 430 A CB -0.195 18.360 19.000 -0.741 0.000 1.013 430 A HN 0.540 nan 8.150 nan 0.000 0.493 431 P HA -0.262 nan 4.420 nan 0.000 0.216 431 P C 1.319 178.357 177.300 -0.435 0.000 1.157 431 P CA 1.930 64.700 63.100 -0.549 0.000 0.880 431 P CB 0.027 31.471 31.700 -0.427 0.000 0.791 432 E N -0.009 119.987 120.200 -0.340 0.000 2.204 432 E HA -0.112 4.248 4.350 0.018 0.000 0.194 432 E C 1.787 178.218 176.600 -0.282 0.000 0.989 432 E CA 1.535 57.837 56.400 -0.163 0.000 0.824 432 E CB -0.920 28.741 29.700 -0.064 0.000 0.756 432 E HN 0.179 nan 8.360 nan 0.000 0.477 433 A N 1.651 124.175 122.820 -0.493 0.000 1.903 433 A HA 0.319 4.649 4.320 0.018 0.000 0.213 433 A C 2.456 179.655 177.584 -0.642 0.000 1.185 433 A CA 1.397 52.937 52.037 -0.827 0.000 0.628 433 A CB -0.485 17.760 19.000 -1.258 0.000 0.830 433 A HN 0.368 nan 8.150 nan 0.000 0.446 434 A N -0.427 122.105 122.820 -0.479 0.000 1.929 434 A HA 0.124 4.455 4.320 0.018 0.000 0.216 434 A C 2.110 179.511 177.584 -0.305 0.000 1.176 434 A CA 1.336 53.192 52.037 -0.302 0.000 0.628 434 A CB -0.422 18.414 19.000 -0.272 0.000 0.816 434 A HN 0.431 nan 8.150 nan 0.000 0.444 435 L N -2.813 118.112 121.223 -0.497 0.000 2.168 435 L HA 0.010 4.361 4.340 0.018 0.000 0.203 435 L C 1.690 178.172 176.870 -0.646 0.000 1.078 435 L CA 0.880 55.276 54.840 -0.741 0.000 0.780 435 L CB -0.136 41.143 42.059 -1.301 0.000 0.939 435 L HN 0.493 nan 8.230 nan 0.000 0.451 436 Y N -1.091 119.158 120.300 -0.085 0.000 2.500 436 Y HA 0.426 4.987 4.550 0.017 0.000 0.246 436 Y C 1.549 177.441 175.900 -0.013 0.000 1.146 436 Y CA -0.212 57.860 58.100 -0.048 0.000 1.230 436 Y CB 0.229 38.656 38.460 -0.055 0.000 1.214 436 Y HN 0.131 nan 8.280 nan 0.000 0.526 437 G N 1.161 110.000 108.800 0.065 0.000 2.136 437 G HA2 -0.298 3.672 3.960 0.018 0.000 0.242 437 G HA3 -0.298 3.672 3.960 0.018 0.000 0.242 437 G C 0.465 175.487 174.900 0.203 0.000 0.989 437 G CA -0.217 45.002 45.100 0.197 0.000 0.682 437 G HN 0.260 nan 8.290 nan 0.000 0.522 438 R N 0.175 120.691 120.500 0.027 0.000 3.235 438 R HA 0.381 4.732 4.340 0.018 0.000 0.232 438 R C -0.454 175.824 176.300 -0.036 0.000 1.475 438 R CA -0.436 55.689 56.100 0.042 0.000 1.405 438 R CB -0.538 29.777 30.300 0.026 0.000 1.266 438 R HN 0.154 nan 8.270 nan 0.000 0.650 439 F N 1.314 121.265 119.950 0.001 0.000 2.445 439 F HA 0.173 4.711 4.527 0.017 0.000 0.359 439 F C 1.226 177.031 175.800 0.007 0.000 1.101 439 F CA 0.224 58.226 58.000 0.005 0.000 1.177 439 F CB 1.352 40.348 39.000 -0.007 0.000 1.110 439 F HN 0.292 nan 8.300 nan 0.000 0.522 440 T N -0.203 114.456 114.554 0.175 0.000 2.681 440 T HA 0.328 4.689 4.350 0.018 0.000 0.296 440 T C 0.529 175.325 174.700 0.160 0.000 1.157 440 T CA -0.701 61.477 62.100 0.130 0.000 1.025 440 T CB 0.898 69.817 68.868 0.085 0.000 1.441 440 T HN 0.324 nan 8.240 nan 0.000 0.504 441 I N 0.836 121.498 120.570 0.152 0.000 2.567 441 I HA -0.020 4.160 4.170 0.018 0.000 0.257 441 I C 1.903 178.151 176.117 0.218 0.000 1.184 441 I CA 1.463 62.899 61.300 0.227 0.000 1.451 441 I CB -0.338 37.787 38.000 0.209 0.000 1.089 441 I HN 0.472 nan 8.210 nan 0.000 0.441 442 K N 0.245 120.722 120.400 0.129 0.000 2.155 442 K HA 0.026 4.357 4.320 0.018 0.000 0.203 442 K C 2.284 178.971 176.600 0.145 0.000 1.052 442 K CA 1.398 57.739 56.287 0.091 0.000 0.948 442 K CB -0.711 31.823 32.500 0.057 0.000 0.728 442 K HN 0.517 nan 8.250 nan 0.000 0.448 443 S N 1.305 117.088 115.700 0.138 0.000 2.387 443 S HA -0.098 4.383 4.470 0.018 0.000 0.226 443 S C 1.442 176.215 174.600 0.288 0.000 1.026 443 S CA 0.916 59.202 58.200 0.144 0.000 0.972 443 S CB -0.274 62.894 63.200 -0.053 0.000 0.814 443 S HN 0.138 nan 8.310 nan 0.000 0.477 444 D N 1.853 122.454 120.400 0.335 0.000 2.190 444 D HA -0.069 4.582 4.640 0.018 0.000 0.200 444 D C 2.069 178.701 176.300 0.552 0.000 0.992 444 D CA 0.910 55.184 54.000 0.458 0.000 0.854 444 D CB -0.583 40.509 40.800 0.486 0.000 0.936 444 D HN 0.315 nan 8.370 nan 0.000 0.462 445 V N 0.868 120.970 119.914 0.312 0.000 2.287 445 V HA -0.220 3.911 4.120 0.018 0.000 0.248 445 V C 2.212 178.466 176.094 0.266 0.000 1.053 445 V CA 1.474 63.783 62.300 0.015 0.000 1.027 445 V CB -0.541 31.146 31.823 -0.226 0.000 0.646 445 V HN 0.389 nan 8.190 nan 0.000 0.447 446 W N 1.257 122.659 121.300 0.170 0.000 2.335 446 W HA -0.216 4.454 4.660 0.017 0.000 0.311 446 W C 2.521 179.272 176.519 0.387 0.000 1.213 446 W CA 2.254 59.772 57.345 0.288 0.000 1.274 446 W CB -0.605 28.991 29.460 0.226 0.000 1.148 446 W HN 0.346 nan 8.180 nan 0.000 0.498 447 S N 0.544 116.667 115.700 0.705 0.000 2.399 447 S HA -0.210 4.271 4.470 0.018 0.000 0.231 447 S C 1.549 176.450 174.600 0.501 0.000 1.022 447 S CA 1.456 60.024 58.200 0.614 0.000 0.983 447 S CB -0.988 62.523 63.200 0.518 0.000 0.803 447 S HN 0.317 nan 8.310 nan 0.000 0.480 448 F N 2.734 122.886 119.950 0.337 0.000 2.102 448 F HA -0.004 4.536 4.527 0.022 0.000 0.298 448 F C 2.334 178.227 175.800 0.155 0.000 1.105 448 F CA 1.209 59.368 58.000 0.266 0.000 1.239 448 F CB -1.041 38.157 39.000 0.329 0.000 0.991 448 F HN 0.222 nan 8.300 nan 0.000 0.474 449 G N 1.395 110.283 108.800 0.146 0.000 2.513 449 G HA2 -0.297 3.673 3.960 0.018 0.000 0.219 449 G HA3 -0.297 3.673 3.960 0.018 0.000 0.219 449 G C 1.642 176.643 174.900 0.168 0.000 1.160 449 G CA 1.369 46.391 45.100 -0.129 0.000 0.767 449 G HN 0.381 nan 8.290 nan 0.000 0.571 450 I N 0.594 121.403 120.570 0.398 0.000 2.252 450 I HA -0.054 4.127 4.170 0.018 0.000 0.245 450 I C 2.750 178.961 176.117 0.157 0.000 1.102 450 I CA 0.614 62.069 61.300 0.259 0.000 1.385 450 I CB -1.294 36.804 38.000 0.163 0.000 1.064 450 I HN 0.170 nan 8.210 nan 0.000 0.414 451 L N 0.523 121.854 121.223 0.181 0.000 2.043 451 L HA -0.252 4.099 4.340 0.018 0.000 0.212 451 L C 2.643 179.447 176.870 -0.110 0.000 1.075 451 L CA 1.432 56.313 54.840 0.067 0.000 0.752 451 L CB -0.183 41.853 42.059 -0.038 0.000 0.891 451 L HN 0.196 nan 8.230 nan 0.000 0.432 452 L N -0.733 120.329 121.223 -0.269 0.000 2.127 452 L HA -0.235 4.116 4.340 0.018 0.000 0.211 452 L C 2.664 179.479 176.870 -0.091 0.000 1.089 452 L CA 1.903 56.599 54.840 -0.240 0.000 0.757 452 L CB -0.924 40.956 42.059 -0.298 0.000 0.899 452 L HN 0.516 nan 8.230 nan 0.000 0.434 453 T N -3.957 110.585 114.554 -0.020 0.000 2.942 453 T HA -0.123 4.237 4.350 0.018 0.000 0.265 453 T C 1.565 176.262 174.700 -0.005 0.000 1.062 453 T CA 0.736 62.834 62.100 -0.003 0.000 1.139 453 T CB -0.184 68.688 68.868 0.007 0.000 0.883 453 T HN 0.345 nan 8.240 nan 0.000 0.468 454 E N 1.132 121.351 120.200 0.031 0.000 2.097 454 E HA -0.093 4.268 4.350 0.018 0.000 0.196 454 E C 2.154 178.784 176.600 0.051 0.000 1.000 454 E CA 1.390 57.836 56.400 0.078 0.000 0.804 454 E CB -0.395 29.413 29.700 0.180 0.000 0.740 454 E HN 0.493 nan 8.360 nan 0.000 0.454 455 L N 0.490 121.726 121.223 0.022 0.000 2.056 455 L HA -0.131 4.220 4.340 0.018 0.000 0.207 455 L C 2.679 179.560 176.870 0.018 0.000 1.078 455 L CA 1.545 56.398 54.840 0.023 0.000 0.749 455 L CB -0.453 41.604 42.059 -0.005 0.000 0.901 455 L HN 0.249 nan 8.230 nan 0.000 0.433 456 T N -5.049 109.505 114.554 -0.000 0.000 3.085 456 T HA -0.059 4.301 4.350 0.018 0.000 0.263 456 T C 1.361 176.064 174.700 0.004 0.000 1.127 456 T CA 0.984 63.086 62.100 0.003 0.000 1.103 456 T CB -0.446 68.417 68.868 -0.008 0.000 0.921 456 T HN 0.401 nan 8.240 nan 0.000 0.510 457 T N -0.892 113.664 114.554 0.003 0.000 3.174 457 T HA 0.291 4.652 4.350 0.018 0.000 0.269 457 T C 0.110 174.814 174.700 0.007 0.000 1.017 457 T CA -0.762 61.337 62.100 -0.001 0.000 0.899 457 T CB -0.241 68.619 68.868 -0.013 0.000 1.077 457 T HN 0.128 nan 8.240 nan 0.000 0.552 458 K N 1.200 121.609 120.400 0.016 0.000 3.393 458 K HA -0.180 4.150 4.320 0.018 0.000 0.272 458 K C 1.170 177.788 176.600 0.030 0.000 1.004 458 K CA 0.758 57.054 56.287 0.016 0.000 0.764 458 K CB -2.427 30.066 32.500 -0.012 0.000 1.373 458 K HN 1.228 nan 8.250 nan 0.000 0.458 459 G N -0.228 108.606 108.800 0.057 0.000 2.162 459 G HA2 -0.345 3.626 3.960 0.018 0.000 0.260 459 G HA3 -0.345 3.626 3.960 0.018 0.000 0.260 459 G C 0.161 175.115 174.900 0.089 0.000 0.976 459 G CA 0.439 45.590 45.100 0.085 0.000 0.655 459 G HN 0.336 nan 8.290 nan 0.000 0.533 460 R N 0.026 120.559 120.500 0.055 0.000 2.643 460 R HA 0.391 4.741 4.340 0.018 0.000 0.270 460 R C 0.845 177.177 176.300 0.053 0.000 1.061 460 R CA -0.433 55.692 56.100 0.042 0.000 1.107 460 R CB 0.520 30.824 30.300 0.007 0.000 0.999 460 R HN 0.175 nan 8.270 nan 0.000 0.460 461 V N 5.474 125.422 119.914 0.057 0.000 2.585 461 V HA 0.052 4.183 4.120 0.018 0.000 0.296 461 V C -1.626 174.410 176.094 -0.097 0.000 1.035 461 V CA -1.013 61.311 62.300 0.041 0.000 1.084 461 V CB 0.515 32.388 31.823 0.084 0.000 0.953 461 V HN 0.626 nan 8.190 nan 0.000 0.483 462 P HA 0.101 nan 4.420 nan 0.000 0.271 462 P C -0.663 176.522 177.300 -0.192 0.000 1.233 462 P CA -0.177 62.689 63.100 -0.390 0.000 0.789 462 P CB -0.005 31.300 31.700 -0.658 0.000 0.951 463 Y N -2.167 118.034 120.300 -0.165 0.000 2.986 463 Y HA -0.176 4.384 4.550 0.018 0.000 0.200 463 Y C -1.585 174.267 175.900 -0.081 0.000 1.324 463 Y CA -0.538 57.507 58.100 -0.092 0.000 0.825 463 Y CB -2.469 35.929 38.460 -0.103 0.000 1.251 463 Y HN 0.345 nan 8.280 nan 0.000 0.413 464 P HA 0.136 nan 4.420 nan 0.000 0.262 464 P C 1.241 178.550 177.300 0.015 0.000 1.182 464 P CA 1.724 64.828 63.100 0.007 0.000 0.761 464 P CB 1.102 32.796 31.700 -0.010 0.000 0.795 465 G N 2.138 110.942 108.800 0.007 0.000 2.217 465 G HA2 -0.252 3.718 3.960 0.018 0.000 0.246 465 G HA3 -0.252 3.718 3.960 0.018 0.000 0.246 465 G C 0.071 174.962 174.900 -0.016 0.000 0.990 465 G CA -0.103 44.994 45.100 -0.006 0.000 0.627 465 G HN 0.486 nan 8.290 nan 0.000 0.522 466 M N 1.394 120.988 119.600 -0.009 0.000 2.300 466 M HA 0.582 5.072 4.480 0.018 0.000 0.348 466 M C 0.789 177.066 176.300 -0.039 0.000 1.151 466 M CA -0.896 54.380 55.300 -0.040 0.000 1.046 466 M CB 2.125 34.690 32.600 -0.058 0.000 1.647 466 M HN 0.386 nan 8.290 nan 0.000 0.451 467 V N 0.450 120.330 119.914 -0.057 0.000 2.863 467 V HA 0.384 4.514 4.120 0.018 0.000 0.307 467 V C 0.947 176.995 176.094 -0.078 0.000 1.061 467 V CA -0.782 61.489 62.300 -0.047 0.000 1.024 467 V CB 0.904 32.706 31.823 -0.036 0.000 1.049 467 V HN 0.876 nan 8.190 nan 0.000 0.471 468 N N 1.669 120.334 118.700 -0.058 0.000 2.112 468 N HA -0.279 4.472 4.740 0.018 0.000 0.200 468 N C 1.766 177.212 175.510 -0.108 0.000 1.011 468 N CA 2.701 55.707 53.050 -0.074 0.000 0.891 468 N CB -0.723 37.745 38.487 -0.032 0.000 1.060 468 N HN 0.871 nan 8.380 nan 0.000 0.478 469 R N 0.901 121.349 120.500 -0.087 0.000 2.115 469 R HA 0.013 4.363 4.340 0.018 0.000 0.226 469 R C 1.981 178.212 176.300 -0.114 0.000 1.100 469 R CA 1.192 57.236 56.100 -0.092 0.000 0.980 469 R CB -0.058 30.203 30.300 -0.066 0.000 0.875 469 R HN 0.364 nan 8.270 nan 0.000 0.445 470 E N -0.349 119.779 120.200 -0.122 0.000 2.107 470 E HA -0.109 4.252 4.350 0.018 0.000 0.191 470 E C 1.679 178.152 176.600 -0.211 0.000 0.982 470 E CA 1.066 57.380 56.400 -0.143 0.000 0.809 470 E CB 0.256 29.881 29.700 -0.125 0.000 0.756 470 E HN 0.223 nan 8.360 nan 0.000 0.459 471 V N 1.480 121.237 119.914 -0.261 0.000 2.295 471 V HA -0.250 3.881 4.120 0.018 0.000 0.246 471 V C 2.460 178.338 176.094 -0.362 0.000 1.049 471 V CA 1.460 63.493 62.300 -0.445 0.000 1.024 471 V CB -0.453 31.022 31.823 -0.579 0.000 0.648 471 V HN 0.318 nan 8.190 nan 0.000 0.447 472 L N 0.110 121.181 121.223 -0.253 0.000 2.201 472 L HA -0.136 4.215 4.340 0.018 0.000 0.212 472 L C 1.749 178.526 176.870 -0.156 0.000 1.105 472 L CA 2.049 56.769 54.840 -0.201 0.000 0.775 472 L CB -0.614 41.346 42.059 -0.166 0.000 0.913 472 L HN 0.317 nan 8.230 nan 0.000 0.440 473 D N -1.800 118.514 120.400 -0.143 0.000 2.149 473 D HA -0.119 4.531 4.640 0.018 0.000 0.206 473 D C 2.125 178.372 176.300 -0.087 0.000 0.967 473 D CA 0.632 54.570 54.000 -0.103 0.000 0.848 473 D CB 0.133 40.877 40.800 -0.093 0.000 0.998 473 D HN 0.257 nan 8.370 nan 0.000 0.474 474 Q N 0.239 119.965 119.800 -0.124 0.000 2.084 474 Q HA -0.090 4.261 4.340 0.018 0.000 0.202 474 Q C 2.384 178.409 176.000 0.043 0.000 0.978 474 Q CA 0.733 56.483 55.803 -0.088 0.000 0.844 474 Q CB -0.438 28.141 28.738 -0.265 0.000 0.898 474 Q HN 0.244 nan 8.270 nan 0.000 0.426 475 V N 1.641 121.563 119.914 0.013 0.000 2.343 475 V HA -0.214 3.917 4.120 0.018 0.000 0.247 475 V C 2.272 178.417 176.094 0.084 0.000 1.051 475 V CA 1.612 63.970 62.300 0.096 0.000 1.036 475 V CB -0.417 31.427 31.823 0.033 0.000 0.654 475 V HN 0.271 nan 8.190 nan 0.000 0.451 476 E N 0.152 120.359 120.200 0.012 0.000 2.118 476 E HA -0.190 4.170 4.350 0.018 0.000 0.195 476 E C 2.331 178.956 176.600 0.042 0.000 0.992 476 E CA 1.082 57.489 56.400 0.011 0.000 0.804 476 E CB -0.282 29.403 29.700 -0.025 0.000 0.741 476 E HN 0.509 nan 8.360 nan 0.000 0.458 477 R N -1.068 119.459 120.500 0.045 0.000 2.307 477 R HA 0.009 4.359 4.340 0.018 0.000 0.199 477 R C 1.127 177.478 176.300 0.085 0.000 1.000 477 R CA 0.658 56.791 56.100 0.055 0.000 1.023 477 R CB 0.290 30.615 30.300 0.041 0.000 0.908 477 R HN 0.293 nan 8.270 nan 0.000 0.473 478 G N -0.645 108.224 108.800 0.115 0.000 2.229 478 G HA2 -0.294 3.677 3.960 0.018 0.000 0.189 478 G HA3 -0.294 3.677 3.960 0.018 0.000 0.189 478 G C -0.225 174.757 174.900 0.137 0.000 1.000 478 G CA -0.367 44.803 45.100 0.117 0.000 0.663 478 G HN 0.350 nan 8.290 nan 0.000 0.493 479 Y N 3.231 123.561 120.300 0.050 0.000 2.610 479 Y HA 0.544 5.105 4.550 0.019 0.000 0.332 479 Y C 0.571 176.513 175.900 0.070 0.000 1.201 479 Y CA 0.177 58.310 58.100 0.056 0.000 1.465 479 Y CB 0.467 38.951 38.460 0.040 0.000 1.283 479 Y HN 0.195 nan 8.280 nan 0.000 0.563 480 R N 6.365 126.477 120.500 -0.646 0.000 2.651 480 R HA 0.282 4.633 4.340 0.018 0.000 0.278 480 R C -0.874 174.955 176.300 -0.785 0.000 1.010 480 R CA -1.165 54.619 56.100 -0.526 0.000 0.896 480 R CB 1.783 32.025 30.300 -0.097 0.000 1.211 480 R HN 0.855 nan 8.270 nan 0.000 0.456 481 M N 4.079 123.293 119.600 -0.642 0.000 2.245 481 M HA 0.028 4.518 4.480 0.018 0.000 0.335 481 M C -1.681 174.568 176.300 -0.084 0.000 1.155 481 M CA -0.216 54.861 55.300 -0.372 0.000 1.055 481 M CB 0.240 32.608 32.600 -0.386 0.000 1.670 481 M HN 0.212 nan 8.290 nan 0.000 0.447 482 P HA 0.086 nan 4.420 nan 0.000 0.278 482 P C -0.844 176.115 177.300 -0.569 0.000 1.258 482 P CA -0.747 62.185 63.100 -0.280 0.000 0.811 482 P CB 0.629 32.245 31.700 -0.140 0.000 1.063 483 C N 2.924 121.708 119.300 -0.859 0.000 2.592 483 C HA 0.139 4.609 4.460 0.018 0.000 0.408 483 C C -1.864 172.971 174.990 -0.259 0.000 1.436 483 C CA -0.792 57.846 59.018 -0.632 0.000 1.595 483 C CB -1.764 25.766 27.740 -0.350 0.000 2.487 483 C HN 0.413 nan 8.230 nan 0.000 0.610 484 P HA 0.235 nan 4.420 nan 0.000 0.269 484 P C -2.482 174.786 177.300 -0.053 0.000 1.215 484 P CA -0.696 62.352 63.100 -0.087 0.000 0.780 484 P CB -0.138 31.527 31.700 -0.057 0.000 0.898 485 P HA -0.008 nan 4.420 nan 0.000 0.265 485 P C 0.104 177.408 177.300 0.007 0.000 1.193 485 P CA 0.543 63.634 63.100 -0.015 0.000 0.765 485 P CB 0.065 31.758 31.700 -0.012 0.000 0.823 486 E N -1.959 118.253 120.200 0.020 0.000 3.799 486 E HA -0.273 4.088 4.350 0.018 0.000 0.320 486 E C 0.090 176.739 176.600 0.081 0.000 0.760 486 E CA 0.437 56.867 56.400 0.049 0.000 1.153 486 E CB -1.696 28.036 29.700 0.053 0.000 1.589 486 E HN 0.516 nan 8.360 nan 0.000 0.448 487 C N 1.635 120.970 119.300 0.058 0.000 2.452 487 C HA 0.409 4.880 4.460 0.018 0.000 0.379 487 C C -2.146 172.903 174.990 0.099 0.000 1.275 487 C CA -1.678 57.387 59.018 0.077 0.000 2.056 487 C CB -0.047 27.711 27.740 0.030 0.000 2.506 487 C HN 0.012 nan 8.230 nan 0.000 0.560 488 P HA 0.172 nan 4.420 nan 0.000 0.271 488 P C 0.476 177.864 177.300 0.148 0.000 1.216 488 P CA 0.278 63.478 63.100 0.166 0.000 0.771 488 P CB 0.604 32.447 31.700 0.240 0.000 0.864 489 E N 2.667 122.940 120.200 0.122 0.000 2.114 489 E HA -0.261 4.099 4.350 0.018 0.000 0.199 489 E C 1.731 178.413 176.600 0.136 0.000 1.008 489 E CA 2.430 58.907 56.400 0.128 0.000 0.810 489 E CB -0.709 29.049 29.700 0.095 0.000 0.739 489 E HN 0.455 nan 8.360 nan 0.000 0.456 490 S N -0.653 115.135 115.700 0.147 0.000 2.399 490 S HA -0.166 4.315 4.470 0.018 0.000 0.231 490 S C 1.975 176.730 174.600 0.258 0.000 1.022 490 S CA 1.155 59.469 58.200 0.189 0.000 0.983 490 S CB -0.413 62.902 63.200 0.192 0.000 0.803 490 S HN 0.309 nan 8.310 nan 0.000 0.480 491 L N 1.366 122.741 121.223 0.254 0.000 2.179 491 L HA 0.095 4.446 4.340 0.018 0.000 0.208 491 L C 2.510 179.389 176.870 0.015 0.000 1.096 491 L CA 1.832 56.752 54.840 0.133 0.000 0.779 491 L CB -0.840 41.238 42.059 0.032 0.000 0.922 491 L HN 0.553 nan 8.230 nan 0.000 0.443 492 H N -1.265 117.766 119.070 -0.065 0.000 2.421 492 H HA -0.205 4.362 4.556 0.018 0.000 0.298 492 H C 1.673 176.876 175.328 -0.209 0.000 1.087 492 H CA 1.519 57.482 56.048 -0.141 0.000 1.330 492 H CB 0.260 29.980 29.762 -0.070 0.000 1.388 492 H HN 0.527 nan 8.280 nan 0.000 0.526 493 D N 0.245 120.526 120.400 -0.198 0.000 2.178 493 D HA -0.154 4.497 4.640 0.018 0.000 0.201 493 D C 2.305 178.387 176.300 -0.364 0.000 0.980 493 D CA 0.710 54.537 54.000 -0.288 0.000 0.842 493 D CB -0.161 40.565 40.800 -0.123 0.000 0.948 493 D HN 0.374 nan 8.370 nan 0.000 0.472 494 L N -0.326 120.684 121.223 -0.356 0.000 2.095 494 L HA 0.068 4.418 4.340 0.018 0.000 0.204 494 L C 2.236 178.772 176.870 -0.556 0.000 1.080 494 L CA 1.161 55.727 54.840 -0.458 0.000 0.759 494 L CB -0.352 41.402 42.059 -0.509 0.000 0.914 494 L HN 0.099 nan 8.230 nan 0.000 0.439 495 M N -1.688 117.514 119.600 -0.663 0.000 2.065 495 M HA -0.305 4.186 4.480 0.018 0.000 0.259 495 M C 2.415 177.790 176.300 -1.542 0.000 1.069 495 M CA 2.090 56.675 55.300 -1.192 0.000 1.110 495 M CB -1.122 30.720 32.600 -1.264 0.000 1.328 495 M HN 0.315 nan 8.290 nan 0.000 0.405 496 C N 0.454 119.104 119.300 -1.083 0.000 2.403 496 C HA -0.163 4.307 4.460 0.018 0.000 0.282 496 C C 2.758 177.474 174.990 -0.456 0.000 1.297 496 C CA 0.969 59.595 59.018 -0.653 0.000 1.785 496 C CB -1.237 26.197 27.740 -0.509 0.000 1.963 496 C HN 0.563 nan 8.230 nan 0.000 0.507 497 Q N -1.165 118.353 119.800 -0.471 0.000 2.123 497 Q HA -0.141 4.210 4.340 0.018 0.000 0.199 497 Q C 2.313 178.114 176.000 -0.331 0.000 0.966 497 Q CA 1.517 57.114 55.803 -0.343 0.000 0.845 497 Q CB -0.238 28.297 28.738 -0.338 0.000 0.907 497 Q HN 0.713 nan 8.270 nan 0.000 0.439 498 C N -0.264 118.756 119.300 -0.466 0.000 2.432 498 C HA -0.091 4.380 4.460 0.018 0.000 0.282 498 C C 1.291 176.097 174.990 -0.308 0.000 1.388 498 C CA 0.013 58.801 59.018 -0.382 0.000 1.777 498 C CB -0.809 26.660 27.740 -0.450 0.000 1.882 498 C HN 0.602 nan 8.230 nan 0.000 0.520 499 W N 1.434 122.448 121.300 -0.477 0.000 3.269 499 W HA 0.355 5.027 4.660 0.020 0.000 0.413 499 W C 0.712 177.068 176.519 -0.272 0.000 1.057 499 W CA -0.976 55.863 57.345 -0.843 0.000 1.953 499 W CB -1.216 27.580 29.460 -1.105 0.000 1.053 499 W HN 0.298 nan 8.180 nan 0.000 0.753 500 R N 0.815 121.375 120.500 0.100 0.000 2.643 500 R HA 0.051 4.402 4.340 0.018 0.000 0.270 500 R C 1.684 178.178 176.300 0.323 0.000 1.061 500 R CA -0.017 56.175 56.100 0.153 0.000 1.107 500 R CB 0.878 31.210 30.300 0.054 0.000 0.999 500 R HN -0.301 nan 8.270 nan 0.000 0.460 501 K N 1.094 121.643 120.400 0.248 0.000 2.032 501 K HA -0.134 4.197 4.320 0.018 0.000 0.209 501 K C 0.163 176.848 176.600 0.142 0.000 1.048 501 K CA 1.565 57.981 56.287 0.214 0.000 0.927 501 K CB -0.116 32.464 32.500 0.133 0.000 0.712 501 K HN 0.501 nan 8.250 nan 0.000 0.441 502 D N -0.224 120.235 120.400 0.099 0.000 2.336 502 D HA 0.062 4.713 4.640 0.018 0.000 0.249 502 D C -1.944 174.395 176.300 0.064 0.000 1.213 502 D CA -2.137 51.899 54.000 0.060 0.000 0.870 502 D CB 1.337 42.156 40.800 0.031 0.000 1.076 502 D HN -0.079 nan 8.370 nan 0.000 0.483 503 P HA -0.156 nan 4.420 nan 0.000 0.216 503 P C 0.953 178.270 177.300 0.029 0.000 1.154 503 P CA 1.098 64.234 63.100 0.059 0.000 0.865 503 P CB 0.339 32.060 31.700 0.035 0.000 0.789 504 E N -0.465 119.742 120.200 0.011 0.000 2.268 504 E HA -0.168 4.193 4.350 0.018 0.000 0.195 504 E C 1.770 178.352 176.600 -0.030 0.000 0.995 504 E CA 0.773 57.168 56.400 -0.009 0.000 0.836 504 E CB -0.206 29.489 29.700 -0.008 0.000 0.763 504 E HN 0.493 nan 8.360 nan 0.000 0.491 505 E N 0.580 120.765 120.200 -0.025 0.000 2.208 505 E HA -0.065 4.296 4.350 0.018 0.000 0.193 505 E C 0.488 177.034 176.600 -0.089 0.000 0.988 505 E CA 0.228 56.596 56.400 -0.052 0.000 0.828 505 E CB 0.047 29.727 29.700 -0.033 0.000 0.763 505 E HN 0.082 nan 8.360 nan 0.000 0.478 506 R N 1.798 122.261 120.500 -0.063 0.000 2.679 506 R HA 0.066 4.416 4.340 0.018 0.000 0.268 506 R C -2.256 173.934 176.300 -0.183 0.000 1.044 506 R CA -1.192 54.845 56.100 -0.106 0.000 1.105 506 R CB -0.183 30.095 30.300 -0.036 0.000 0.989 506 R HN -0.032 nan 8.270 nan 0.000 0.447 507 P HA 0.043 nan 4.420 nan 0.000 0.274 507 P C -0.335 176.803 177.300 -0.270 0.000 1.256 507 P CA -0.281 62.620 63.100 -0.332 0.000 0.795 507 P CB 0.607 32.059 31.700 -0.413 0.000 1.038 508 T N 0.190 114.636 114.554 -0.180 0.000 2.922 508 T HA 0.242 4.603 4.350 0.018 0.000 0.285 508 T C 0.865 175.499 174.700 -0.111 0.000 1.005 508 T CA -0.085 61.951 62.100 -0.107 0.000 1.061 508 T CB -0.080 68.791 68.868 0.006 0.000 1.007 508 T HN 0.126 nan 8.240 nan 0.000 0.502 509 F N 0.693 120.625 119.950 -0.030 0.000 2.293 509 F HA 0.021 4.556 4.527 0.014 0.000 0.300 509 F C 2.433 178.208 175.800 -0.042 0.000 1.086 509 F CA 0.883 58.826 58.000 -0.096 0.000 1.375 509 F CB -0.105 38.822 39.000 -0.122 0.000 1.045 509 F HN 0.693 nan 8.300 nan 0.000 0.516 510 E N -0.442 119.862 120.200 0.173 0.000 2.077 510 E HA -0.303 4.058 4.350 0.018 0.000 0.193 510 E C 2.229 178.903 176.600 0.122 0.000 0.989 510 E CA 1.437 57.914 56.400 0.127 0.000 0.800 510 E CB -0.473 29.294 29.700 0.112 0.000 0.746 510 E HN 0.539 nan 8.360 nan 0.000 0.452 511 Y N 1.151 121.460 120.300 0.016 0.000 2.145 511 Y HA -0.193 4.365 4.550 0.013 0.000 0.286 511 Y C 2.156 178.075 175.900 0.032 0.000 1.145 511 Y CA 1.727 59.836 58.100 0.014 0.000 1.148 511 Y CB -0.227 38.213 38.460 -0.034 0.000 0.981 511 Y HN 0.009 nan 8.280 nan 0.000 0.507 512 L N 0.321 121.618 121.223 0.123 0.000 2.042 512 L HA -0.284 4.067 4.340 0.018 0.000 0.210 512 L C 2.727 179.627 176.870 0.050 0.000 1.076 512 L CA 1.948 56.804 54.840 0.027 0.000 0.749 512 L CB -0.730 41.242 42.059 -0.144 0.000 0.893 512 L HN 0.385 nan 8.230 nan 0.000 0.432 513 Q N 0.089 119.916 119.800 0.046 0.000 1.993 513 Q HA -0.256 4.095 4.340 0.018 0.000 0.202 513 Q C 2.289 178.320 176.000 0.052 0.000 0.984 513 Q CA 2.092 57.934 55.803 0.064 0.000 0.837 513 Q CB -0.161 28.616 28.738 0.067 0.000 0.902 513 Q HN 0.489 nan 8.270 nan 0.000 0.423 514 A N 0.223 123.049 122.820 0.010 0.000 1.933 514 A HA -0.186 4.145 4.320 0.018 0.000 0.218 514 A C 1.884 179.441 177.584 -0.045 0.000 1.175 514 A CA 1.370 53.394 52.037 -0.021 0.000 0.628 514 A CB -1.001 17.974 19.000 -0.043 0.000 0.814 514 A HN 0.657 nan 8.150 nan 0.000 0.444 515 F N 0.604 120.392 119.950 -0.269 0.000 2.134 515 F HA -0.110 4.426 4.527 0.015 0.000 0.299 515 F C 1.759 177.522 175.800 -0.061 0.000 1.097 515 F CA 1.728 59.579 58.000 -0.249 0.000 1.264 515 F CB -0.287 38.448 39.000 -0.441 0.000 1.001 515 F HN 0.134 nan 8.300 nan 0.000 0.479 516 L N -0.006 121.358 121.223 0.236 0.000 2.156 516 L HA -0.121 4.230 4.340 0.018 0.000 0.208 516 L C 2.308 179.205 176.870 0.044 0.000 1.095 516 L CA 1.327 56.240 54.840 0.122 0.000 0.770 516 L CB -0.788 41.368 42.059 0.160 0.000 0.914 516 L HN 0.112 nan 8.230 nan 0.000 0.439 517 E N 0.174 120.399 120.200 0.042 0.000 2.072 517 E HA -0.202 4.158 4.350 0.018 0.000 0.191 517 E C 1.151 177.761 176.600 0.018 0.000 0.985 517 E CA 1.269 57.695 56.400 0.042 0.000 0.801 517 E CB -0.016 29.706 29.700 0.036 0.000 0.750 517 E HN 0.422 nan 8.360 nan 0.000 0.452 518 D N -0.632 119.734 120.400 -0.056 0.000 2.340 518 D HA -0.055 4.595 4.640 0.018 0.000 0.220 518 D C 1.076 177.270 176.300 -0.177 0.000 1.039 518 D CA 0.105 54.043 54.000 -0.103 0.000 0.866 518 D CB -0.084 40.630 40.800 -0.142 0.000 0.913 518 D HN 0.171 nan 8.370 nan 0.000 0.523 519 Y N 0.514 120.591 120.300 -0.371 0.000 2.081 519 Y HA -0.276 4.284 4.550 0.016 0.000 0.280 519 Y C 1.321 176.875 175.900 -0.575 0.000 1.163 519 Y CA 1.680 59.395 58.100 -0.642 0.000 1.135 519 Y CB -0.404 37.589 38.460 -0.779 0.000 0.970 519 Y HN -0.064 nan 8.280 nan 0.000 0.498 520 F N -0.925 118.954 119.950 -0.118 0.000 2.816 520 F HA -0.000 4.538 4.527 0.018 0.000 0.302 520 F C 1.824 177.545 175.800 -0.131 0.000 1.178 520 F CA 0.988 58.904 58.000 -0.141 0.000 1.421 520 F CB -0.201 38.778 39.000 -0.035 0.000 1.114 520 F HN -0.008 nan 8.300 nan 0.000 0.573 521 T N -2.423 112.092 114.554 -0.065 0.000 3.151 521 T HA -0.026 4.335 4.350 0.018 0.000 0.239 521 T C 2.085 176.704 174.700 -0.135 0.000 0.979 521 T CA 0.694 62.758 62.100 -0.060 0.000 1.194 521 T CB -0.133 68.717 68.868 -0.030 0.000 0.982 521 T HN -0.014 nan 8.240 nan 0.000 0.428 522 S N 1.262 116.841 115.700 -0.202 0.000 2.406 522 S HA -0.035 4.446 4.470 0.018 0.000 0.228 522 S C 1.965 176.402 174.600 -0.273 0.000 1.020 522 S CA 1.397 59.469 58.200 -0.214 0.000 0.965 522 S CB -0.206 62.852 63.200 -0.236 0.000 0.798 522 S HN 0.531 nan 8.310 nan 0.000 0.488 523 T N -0.381 113.905 114.554 -0.448 0.000 3.098 523 T HA 0.234 4.595 4.350 0.018 0.000 0.246 523 T C 0.459 174.869 174.700 -0.483 0.000 0.983 523 T CA 0.116 61.904 62.100 -0.520 0.000 1.094 523 T CB 0.136 68.470 68.868 -0.890 0.000 1.035 523 T HN -0.015 nan 8.240 nan 0.000 0.456 524 E N 1.487 121.304 120.200 -0.639 0.000 3.896 524 E HA 0.288 4.649 4.350 0.018 0.000 0.217 524 E C -2.085 174.463 176.600 -0.088 0.000 1.150 524 E CA -2.484 53.709 56.400 -0.346 0.000 1.338 524 E CB 0.887 30.301 29.700 -0.478 0.000 1.242 524 E HN 0.183 nan 8.360 nan 0.000 0.435 525 P HA -0.157 nan 4.420 nan 0.000 0.225 525 P C 0.361 177.714 177.300 0.089 0.000 1.148 525 P CA 0.927 64.047 63.100 0.034 0.000 0.779 525 P CB 0.379 32.072 31.700 -0.012 0.000 0.780 526 Q N -2.096 117.753 119.800 0.082 0.000 2.198 526 Q HA 0.089 4.440 4.340 0.018 0.000 0.209 526 Q C 0.383 176.442 176.000 0.100 0.000 0.848 526 Q CA -0.881 54.964 55.803 0.071 0.000 0.974 526 Q CB -1.430 27.326 28.738 0.029 0.000 1.115 526 Q HN 0.218 nan 8.270 nan 0.000 0.494 527 Y N 1.931 122.284 120.300 0.089 0.000 2.903 527 Y HA 0.087 4.649 4.550 0.019 0.000 0.338 527 Y C -0.357 175.596 175.900 0.089 0.000 1.265 527 Y CA 0.437 58.622 58.100 0.142 0.000 1.532 527 Y CB 0.434 39.092 38.460 0.330 0.000 1.293 527 Y HN 0.136 nan 8.280 nan 0.000 0.609 528 Q N 7.210 126.448 119.800 -0.936 0.000 2.289 528 Q HA 0.458 4.809 4.340 0.018 0.000 0.270 528 Q C -2.743 172.706 176.000 -0.918 0.000 1.038 528 Q CA -2.251 53.110 55.803 -0.738 0.000 0.812 528 Q CB 1.913 30.470 28.738 -0.301 0.000 1.300 528 Q HN 0.485 nan 8.270 nan 0.000 0.427 529 P HA 0.117 nan 4.420 nan 0.000 0.263 529 P C -0.534 176.690 177.300 -0.128 0.000 1.175 529 P CA 0.400 63.367 63.100 -0.221 0.000 0.761 529 P CB 0.697 32.356 31.700 -0.068 0.000 0.794 530 G N 1.651 110.437 108.800 -0.022 0.000 3.107 530 G HA2 0.181 4.152 3.960 0.018 0.000 0.232 530 G HA3 0.181 4.152 3.960 0.018 0.000 0.232 530 G C 0.474 175.384 174.900 0.018 0.000 1.339 530 G CA -0.298 44.801 45.100 -0.003 0.000 1.033 530 G HN 0.306 nan 8.290 nan 0.000 0.567 531 E N 0.020 120.228 120.200 0.013 0.000 2.047 531 E HA -0.085 4.276 4.350 0.018 0.000 0.191 531 E C 1.786 178.391 176.600 0.010 0.000 0.987 531 E CA 1.151 57.556 56.400 0.008 0.000 0.799 531 E CB 0.088 29.787 29.700 -0.001 0.000 0.752 531 E HN 0.397 nan 8.360 nan 0.000 0.449 532 N N -0.825 117.887 118.700 0.019 0.000 2.332 532 N HA 0.166 4.917 4.740 0.018 0.000 0.190 532 N C 0.581 176.121 175.510 0.049 0.000 1.117 532 N CA 0.213 53.273 53.050 0.016 0.000 0.883 532 N CB 1.194 39.683 38.487 0.003 0.000 1.089 532 N HN 0.023 nan 8.380 nan 0.000 0.480 533 L N 0.000 121.273 121.223 0.084 0.000 2.949 533 L HA 0.000 4.351 4.340 0.018 0.000 0.249 533 L CA 0.000 54.929 54.840 0.149 0.000 0.813 533 L CB 0.000 42.147 42.059 0.147 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502