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 3g5w_1_B DATA FIRST_RESID 44 DATA SEQUENCE EKREFDLSIE DTRIVLVGKR DFHTFAFNGQ VPAPLIHVME GDDVTVNVTN DATA SEQUENCE MTTLPHTIHW HGMLQRGTWQ SDGVPHATQH AIEPGDTFTY KFKAEPAGTM DATA SEQUENCE WYHCHVNVNE HVTMRGMWGP LIVEPKNPLP IEKTVTKDYI LMLSDWVSSW DATA SEQUENCE ANKPGEGGIP GDVFDYYTIN AKSFPETQPI RVKKGDVIRL RLIGAGDHVH DATA SEQUENCE AIHTHGHISQ IAFKDGFPLD KPIKGDTVLI GPGERYDVIL NMDNPGLWMI DATA SEQUENCE HDHVDTHTTN GDKPDGGIMT TIEYEEVGID HPFYVWKDKK FVPDFYYEES DATA SEQUENCE LKKDLGMHNS KVFKGEPI 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.525 176.600 -0.126 0.000 1.382 44 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 44 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 45 K N 2.635 122.952 120.400 -0.138 0.000 2.322 45 K HA 0.412 4.732 4.320 -0.000 0.000 0.283 45 K C -0.586 175.870 176.600 -0.241 0.000 1.042 45 K CA 0.110 56.284 56.287 -0.189 0.000 0.958 45 K CB 0.848 33.248 32.500 -0.166 0.000 0.984 45 K HN 0.269 nan 8.250 nan 0.000 0.473 46 R N 1.835 122.117 120.500 -0.362 0.000 2.621 46 R HA 0.294 4.634 4.340 -0.000 0.000 0.284 46 R C -1.061 174.745 176.300 -0.824 0.000 0.998 46 R CA -0.806 54.962 56.100 -0.554 0.000 0.895 46 R CB 2.208 32.171 30.300 -0.561 0.000 1.195 46 R HN 0.621 nan 8.270 nan 0.000 0.450 47 E N 3.361 123.062 120.200 -0.832 0.000 2.224 47 E HA 0.406 4.756 4.350 -0.000 0.000 0.265 47 E C -1.452 174.766 176.600 -0.636 0.000 0.878 47 E CA -0.548 55.443 56.400 -0.683 0.000 0.759 47 E CB 0.960 30.458 29.700 -0.335 0.000 1.164 47 E HN 0.257 nan 8.360 nan 0.000 0.414 48 F N 1.729 121.617 119.950 -0.103 0.000 2.546 48 F HA 0.452 4.979 4.527 -0.000 0.000 0.320 48 F C -0.077 175.715 175.800 -0.014 0.000 1.076 48 F CA -1.077 56.883 58.000 -0.066 0.000 0.928 48 F CB 1.571 40.519 39.000 -0.086 0.000 1.189 48 F HN 0.251 nan 8.300 nan 0.000 0.465 49 D N 2.649 123.176 120.400 0.212 0.000 2.375 49 D HA 0.578 5.218 4.640 -0.000 0.000 0.247 49 D C -0.799 175.603 176.300 0.170 0.000 1.061 49 D CA -0.122 53.973 54.000 0.159 0.000 0.834 49 D CB 2.407 43.274 40.800 0.112 0.000 1.247 49 D HN 0.332 nan 8.370 nan 0.000 0.489 50 L N 1.344 122.683 121.223 0.193 0.000 2.386 50 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 50 L C 0.288 177.299 176.870 0.235 0.000 0.993 50 L CA -0.673 54.297 54.840 0.217 0.000 0.819 50 L CB 2.032 44.228 42.059 0.228 0.000 1.294 50 L HN 0.365 nan 8.230 nan 0.000 0.414 51 S N 2.477 118.310 115.700 0.222 0.000 2.638 51 S HA 0.775 5.245 4.470 -0.000 0.000 0.298 51 S C -0.625 174.093 174.600 0.197 0.000 1.111 51 S CA -0.786 57.526 58.200 0.187 0.000 1.027 51 S CB 1.822 65.098 63.200 0.126 0.000 1.064 51 S HN 0.435 nan 8.310 nan 0.000 0.525 52 I N 1.410 122.046 120.570 0.109 0.000 2.382 52 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 52 I C -0.381 175.717 176.117 -0.032 0.000 1.002 52 I CA -0.371 60.897 61.300 -0.052 0.000 1.135 52 I CB 1.482 39.368 38.000 -0.189 0.000 1.288 52 I HN 0.700 nan 8.210 nan 0.000 0.448 53 E N 4.886 125.066 120.200 -0.034 0.000 2.266 53 E HA 0.294 4.644 4.350 -0.000 0.000 0.268 53 E C -1.376 175.258 176.600 0.057 0.000 0.879 53 E CA -0.942 55.470 56.400 0.020 0.000 0.762 53 E CB 2.171 31.884 29.700 0.022 0.000 1.199 53 E HN 0.431 nan 8.360 nan 0.000 0.422 54 D N 2.312 122.777 120.400 0.109 0.000 2.401 54 D HA 0.092 4.732 4.640 -0.000 0.000 0.254 54 D C -0.609 175.657 176.300 -0.057 0.000 1.192 54 D CA 0.818 54.905 54.000 0.145 0.000 0.885 54 D CB 1.003 41.927 40.800 0.207 0.000 1.147 54 D HN 0.209 nan 8.370 nan 0.000 0.478 55 T N 2.504 116.968 114.554 -0.151 0.000 2.971 55 T HA 0.267 4.617 4.350 -0.000 0.000 0.304 55 T C -0.017 174.561 174.700 -0.204 0.000 1.038 55 T CA -0.740 61.272 62.100 -0.147 0.000 1.007 55 T CB 2.294 71.114 68.868 -0.079 0.000 1.055 55 T HN 0.227 nan 8.240 nan 0.000 0.451 56 R N 3.263 123.661 120.500 -0.170 0.000 2.254 56 R HA 0.705 5.045 4.340 -0.000 0.000 0.318 56 R C -0.270 175.976 176.300 -0.090 0.000 1.031 56 R CA -0.549 55.468 56.100 -0.138 0.000 0.905 56 R CB 0.330 30.554 30.300 -0.128 0.000 1.050 56 R HN 0.741 nan 8.270 nan 0.000 0.456 57 I N 0.260 120.785 120.570 -0.076 0.000 2.957 57 I HA 0.592 4.762 4.170 -0.000 0.000 0.310 57 I C -1.175 174.877 176.117 -0.108 0.000 1.063 57 I CA -1.210 60.040 61.300 -0.084 0.000 1.033 57 I CB 2.374 40.318 38.000 -0.094 0.000 1.230 57 I HN 0.203 nan 8.210 nan 0.000 0.447 58 V N 4.394 124.239 119.914 -0.116 0.000 2.407 58 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 58 V C 0.829 176.820 176.094 -0.171 0.000 1.018 58 V CA -0.476 61.739 62.300 -0.141 0.000 0.842 58 V CB 1.326 33.086 31.823 -0.104 0.000 0.996 58 V HN 0.771 nan 8.190 nan 0.000 0.426 59 L N 4.876 125.938 121.223 -0.269 0.000 2.044 59 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 59 L C 0.387 177.180 176.870 -0.128 0.000 1.075 59 L CA 1.040 55.709 54.840 -0.286 0.000 0.747 59 L CB -0.117 41.626 42.059 -0.528 0.000 0.903 59 L HN 0.619 nan 8.230 nan 0.000 0.435 60 V N -4.886 114.953 119.914 -0.125 0.000 3.167 60 V HA 0.729 4.849 4.120 -0.000 0.000 0.293 60 V C 0.327 176.395 176.094 -0.043 0.000 1.379 60 V CA -0.656 61.624 62.300 -0.034 0.000 1.019 60 V CB 0.566 32.438 31.823 0.081 0.000 1.115 60 V HN 0.338 nan 8.190 nan 0.000 0.442 61 G N 1.955 110.742 108.800 -0.022 0.000 2.685 61 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.329 61 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.329 61 G C 0.462 175.335 174.900 -0.045 0.000 1.271 61 G CA 1.120 46.209 45.100 -0.018 0.000 1.003 61 G HN 1.078 nan 8.290 nan 0.000 0.549 62 K N 0.423 120.798 120.400 -0.042 0.000 2.399 62 K HA 0.235 4.555 4.320 -0.000 0.000 0.204 62 K C 0.877 177.418 176.600 -0.099 0.000 1.023 62 K CA -0.398 55.853 56.287 -0.060 0.000 1.127 62 K CB 0.695 33.171 32.500 -0.039 0.000 0.856 62 K HN 0.246 nan 8.250 nan 0.000 0.514 63 R N 3.039 123.450 120.500 -0.148 0.000 2.325 63 R HA 0.003 4.343 4.340 -0.000 0.000 0.323 63 R C -0.790 175.363 176.300 -0.246 0.000 1.177 63 R CA -0.383 55.554 56.100 -0.272 0.000 1.018 63 R CB -0.849 29.095 30.300 -0.593 0.000 1.070 63 R HN 0.178 nan 8.270 nan 0.000 0.495 64 D N 1.989 122.282 120.400 -0.179 0.000 2.437 64 D HA 0.342 4.982 4.640 -0.000 0.000 0.259 64 D C -0.830 175.415 176.300 -0.091 0.000 1.118 64 D CA -0.366 53.554 54.000 -0.134 0.000 1.017 64 D CB 0.650 41.383 40.800 -0.111 0.000 1.120 64 D HN 0.326 nan 8.370 nan 0.000 0.541 65 F N -1.023 118.806 119.950 -0.201 0.000 2.628 65 F HA 0.178 4.705 4.527 -0.000 0.000 0.309 65 F C -0.710 175.052 175.800 -0.063 0.000 1.108 65 F CA -0.893 57.028 58.000 -0.132 0.000 0.971 65 F CB 1.913 40.776 39.000 -0.228 0.000 1.279 65 F HN 0.384 nan 8.300 nan 0.000 0.441 66 H N 2.803 121.883 119.070 0.016 0.000 2.668 66 H HA 0.447 5.003 4.556 0.000 0.000 0.303 66 H C -0.618 174.677 175.328 -0.055 0.000 1.074 66 H CA 0.485 56.517 56.048 -0.027 0.000 1.406 66 H CB 1.013 30.730 29.762 -0.076 0.000 1.442 66 H HN 0.734 nan 8.280 nan 0.000 0.482 67 T N 1.945 116.536 114.554 0.061 0.000 2.916 67 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 67 T C -0.628 173.978 174.700 -0.157 0.000 1.055 67 T CA -0.868 61.151 62.100 -0.135 0.000 1.009 67 T CB 1.033 69.856 68.868 -0.075 0.000 1.118 67 T HN 0.222 nan 8.240 nan 0.000 0.497 68 F N 1.405 121.307 119.950 -0.080 0.000 2.318 68 F HA 0.666 5.193 4.527 0.000 0.000 0.356 68 F C 0.713 176.249 175.800 -0.440 0.000 1.109 68 F CA -1.664 56.192 58.000 -0.240 0.000 1.234 68 F CB -0.071 38.719 39.000 -0.351 0.000 1.545 68 F HN 0.908 nan 8.300 nan 0.000 0.534 69 A N 2.381 125.094 122.820 -0.178 0.000 2.301 69 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 69 A C -0.586 176.867 177.584 -0.217 0.000 1.185 69 A CA -0.427 51.465 52.037 -0.242 0.000 0.830 69 A CB 0.080 19.006 19.000 -0.122 0.000 1.112 69 A HN 0.363 nan 8.150 nan 0.000 0.508 70 F N 2.058 121.992 119.950 -0.027 0.000 2.504 70 F HA 0.151 4.678 4.527 -0.000 0.000 0.369 70 F C 1.106 176.942 175.800 0.060 0.000 1.082 70 F CA 0.499 58.525 58.000 0.043 0.000 1.216 70 F CB 0.043 39.113 39.000 0.116 0.000 1.108 70 F HN 0.712 nan 8.300 nan 0.000 0.554 71 N N 2.046 120.894 118.700 0.246 0.000 2.678 71 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 71 N C 1.073 176.648 175.510 0.109 0.000 1.119 71 N CA 1.326 54.473 53.050 0.163 0.000 0.718 71 N CB -1.302 37.288 38.487 0.171 0.000 1.060 71 N HN 1.102 nan 8.380 nan 0.000 0.552 72 G N -0.960 107.882 108.800 0.070 0.000 2.179 72 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 72 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 72 G C -0.142 174.776 174.900 0.030 0.000 1.010 72 G CA 0.974 46.093 45.100 0.030 0.000 0.736 72 G HN 0.908 nan 8.290 nan 0.000 0.513 73 Q N -1.603 118.227 119.800 0.050 0.000 2.423 73 Q HA 0.798 5.138 4.340 -0.000 0.000 0.278 73 Q C -1.158 174.821 176.000 -0.034 0.000 1.097 73 Q CA -1.297 54.541 55.803 0.059 0.000 0.809 73 Q CB 3.011 31.845 28.738 0.159 0.000 1.391 73 Q HN 0.459 nan 8.270 nan 0.000 0.428 74 V N 2.052 121.907 119.914 -0.098 0.000 2.524 74 V HA 0.445 4.565 4.120 -0.000 0.000 0.297 74 V C -2.333 173.503 176.094 -0.430 0.000 1.035 74 V CA -1.697 60.398 62.300 -0.342 0.000 0.867 74 V CB 1.693 33.309 31.823 -0.346 0.000 1.004 74 V HN 0.786 nan 8.190 nan 0.000 0.426 75 P HA 0.213 nan 4.420 nan 0.000 0.271 75 P C -0.063 177.111 177.300 -0.210 0.000 1.233 75 P CA 0.058 62.848 63.100 -0.517 0.000 0.789 75 P CB 0.760 32.300 31.700 -0.267 0.000 0.951 76 A N 2.542 125.311 122.820 -0.084 0.000 2.409 76 A HA 0.331 4.651 4.320 -0.000 0.000 0.246 76 A C -2.061 175.685 177.584 0.270 0.000 1.099 76 A CA -1.064 51.056 52.037 0.138 0.000 0.789 76 A CB -1.777 17.327 19.000 0.174 0.000 1.053 76 A HN 0.417 nan 8.150 nan 0.000 0.503 77 P HA 0.118 nan 4.420 nan 0.000 0.265 77 P C -0.392 177.006 177.300 0.164 0.000 1.187 77 P CA -0.052 63.215 63.100 0.278 0.000 0.766 77 P CB 0.225 32.029 31.700 0.172 0.000 0.820 78 L N 4.984 126.122 121.223 -0.141 0.000 2.462 78 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 78 L C -0.604 176.177 176.870 -0.149 0.000 1.166 78 L CA 0.542 55.158 54.840 -0.373 0.000 0.880 78 L CB -0.484 40.989 42.059 -0.977 0.000 1.142 78 L HN 0.232 nan 8.230 nan 0.000 0.473 79 I N 5.799 126.346 120.570 -0.038 0.000 2.354 79 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 79 I C -0.928 175.217 176.117 0.046 0.000 1.007 79 I CA -0.531 60.698 61.300 -0.120 0.000 1.167 79 I CB 0.781 38.715 38.000 -0.111 0.000 1.320 79 I HN 0.604 nan 8.210 nan 0.000 0.458 80 H N 6.964 125.984 119.070 -0.083 0.000 2.762 80 H HA 0.651 5.207 4.556 -0.000 0.000 0.310 80 H C -1.159 174.183 175.328 0.023 0.000 1.004 80 H CA -0.730 55.318 56.048 -0.000 0.000 1.267 80 H CB 1.015 30.806 29.762 0.048 0.000 1.437 80 H HN 0.349 nan 8.280 nan 0.000 0.498 81 V N 2.391 122.334 119.914 0.049 0.000 3.158 81 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 81 V C -0.333 175.728 176.094 -0.056 0.000 1.181 81 V CA -1.315 60.972 62.300 -0.022 0.000 1.054 81 V CB 2.068 33.920 31.823 0.048 0.000 1.085 81 V HN 0.593 nan 8.190 nan 0.000 0.446 82 M N 1.836 121.402 119.600 -0.058 0.000 2.233 82 M HA 0.439 4.919 4.480 -0.000 0.000 0.355 82 M C 0.072 176.360 176.300 -0.020 0.000 1.191 82 M CA -0.170 55.103 55.300 -0.046 0.000 1.101 82 M CB 0.729 33.297 32.600 -0.053 0.000 1.592 82 M HN 1.012 nan 8.290 nan 0.000 0.461 83 E N 3.009 123.205 120.200 -0.007 0.000 2.820 83 E HA 0.163 4.513 4.350 -0.000 0.000 0.251 83 E C 0.784 177.380 176.600 -0.006 0.000 0.944 83 E CA 1.461 57.862 56.400 0.001 0.000 0.955 83 E CB -0.106 29.596 29.700 0.004 0.000 0.904 83 E HN 0.974 nan 8.360 nan 0.000 0.513 84 G N 4.002 112.799 108.800 -0.005 0.000 2.213 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 84 G C -0.193 174.682 174.900 -0.042 0.000 0.992 84 G CA 0.015 45.106 45.100 -0.015 0.000 0.632 84 G HN 0.654 nan 8.290 nan 0.000 0.511 85 D N 1.987 122.353 120.400 -0.056 0.000 2.472 85 D HA 0.353 4.993 4.640 -0.000 0.000 0.237 85 D C -0.055 176.155 176.300 -0.149 0.000 1.141 85 D CA 0.378 54.319 54.000 -0.098 0.000 0.875 85 D CB 0.618 41.359 40.800 -0.097 0.000 1.192 85 D HN 0.242 nan 8.370 nan 0.000 0.450 86 D N 1.344 121.632 120.400 -0.185 0.000 2.359 86 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 86 D C -0.361 175.715 176.300 -0.373 0.000 1.118 86 D CA -0.292 53.561 54.000 -0.245 0.000 0.844 86 D CB 1.334 42.022 40.800 -0.187 0.000 1.059 86 D HN -0.049 nan 8.370 nan 0.000 0.493 87 V N 2.631 122.204 119.914 -0.568 0.000 2.427 87 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 87 V C 0.520 176.158 176.094 -0.760 0.000 1.034 87 V CA -0.368 61.480 62.300 -0.754 0.000 0.893 87 V CB 1.943 33.168 31.823 -0.995 0.000 0.982 87 V HN 0.435 nan 8.190 nan 0.000 0.452 88 T N 4.364 118.564 114.554 -0.589 0.000 2.792 88 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 88 T C -0.528 173.999 174.700 -0.288 0.000 0.990 88 T CA -0.381 61.486 62.100 -0.388 0.000 0.960 88 T CB 1.539 70.234 68.868 -0.288 0.000 0.939 88 T HN 0.366 nan 8.240 nan 0.000 0.439 89 V N 4.620 124.490 119.914 -0.074 0.000 2.487 89 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 89 V C -0.479 175.765 176.094 0.250 0.000 1.028 89 V CA -1.131 61.253 62.300 0.140 0.000 0.860 89 V CB 1.715 33.704 31.823 0.277 0.000 0.991 89 V HN 0.790 nan 8.190 nan 0.000 0.427 90 N N 3.567 122.378 118.700 0.185 0.000 2.425 90 N HA 0.503 5.243 4.740 -0.000 0.000 0.268 90 N C -0.902 174.753 175.510 0.241 0.000 0.991 90 N CA -0.274 52.881 53.050 0.175 0.000 0.931 90 N CB 2.433 40.968 38.487 0.081 0.000 1.130 90 N HN 0.408 nan 8.380 nan 0.000 0.493 91 V N 2.087 122.187 119.914 0.309 0.000 2.378 91 V HA 0.326 4.446 4.120 -0.000 0.000 0.288 91 V C 0.163 176.421 176.094 0.272 0.000 1.016 91 V CA -0.539 61.965 62.300 0.340 0.000 0.840 91 V CB 1.460 33.575 31.823 0.487 0.000 0.994 91 V HN 0.534 nan 8.190 nan 0.000 0.431 92 T N 4.342 119.027 114.554 0.219 0.000 2.758 92 T HA 0.260 4.610 4.350 -0.000 0.000 0.285 92 T C 0.142 174.940 174.700 0.163 0.000 0.981 92 T CA -0.257 61.944 62.100 0.168 0.000 0.965 92 T CB 0.466 69.409 68.868 0.124 0.000 0.927 92 T HN 0.706 nan 8.240 nan 0.000 0.448 93 N N 3.963 122.757 118.700 0.156 0.000 2.402 93 N HA 0.111 4.851 4.740 -0.000 0.000 0.252 93 N C 0.743 176.312 175.510 0.099 0.000 1.118 93 N CA -0.507 52.631 53.050 0.147 0.000 0.945 93 N CB 0.277 38.868 38.487 0.173 0.000 1.147 93 N HN 0.409 nan 8.380 nan 0.000 0.495 94 M N 2.230 121.877 119.600 0.078 0.000 2.549 94 M HA 0.050 4.530 4.480 -0.000 0.000 0.273 94 M C 0.573 176.902 176.300 0.048 0.000 1.213 94 M CA 0.078 55.413 55.300 0.058 0.000 0.976 94 M CB -0.727 31.906 32.600 0.056 0.000 1.457 94 M HN 0.519 nan 8.290 nan 0.000 0.485 95 T N -2.304 112.277 114.554 0.045 0.000 2.889 95 T HA 0.402 4.752 4.350 -0.000 0.000 0.278 95 T C 1.083 175.772 174.700 -0.019 0.000 0.995 95 T CA -0.229 61.881 62.100 0.016 0.000 0.966 95 T CB 1.414 70.262 68.868 -0.033 0.000 1.237 95 T HN 0.262 nan 8.240 nan 0.000 0.591 96 T N -1.099 113.414 114.554 -0.069 0.000 3.145 96 T HA 0.447 4.797 4.350 -0.000 0.000 0.255 96 T C 0.269 174.886 174.700 -0.139 0.000 1.039 96 T CA -0.439 61.617 62.100 -0.072 0.000 0.928 96 T CB -0.619 68.228 68.868 -0.034 0.000 1.029 96 T HN 0.450 nan 8.240 nan 0.000 0.554 97 L N 1.640 122.710 121.223 -0.256 0.000 2.354 97 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 97 L C -2.543 174.027 176.870 -0.499 0.000 1.008 97 L CA -3.050 51.575 54.840 -0.359 0.000 0.819 97 L CB 2.534 44.301 42.059 -0.487 0.000 1.339 97 L HN -0.153 nan 8.230 nan 0.000 0.420 98 P HA 0.220 nan 4.420 nan 0.000 0.275 98 P C -1.378 175.591 177.300 -0.551 0.000 1.228 98 P CA 0.056 62.958 63.100 -0.330 0.000 0.786 98 P CB 0.886 32.492 31.700 -0.157 0.000 0.927 99 H N -0.669 118.424 119.070 0.038 0.000 2.990 99 H HA 0.557 5.113 4.556 0.000 0.000 0.343 99 H C 0.077 175.442 175.328 0.062 0.000 1.270 99 H CA -0.357 55.746 56.048 0.092 0.000 1.118 99 H CB 2.059 31.888 29.762 0.111 0.000 1.861 99 H HN 0.475 nan 8.280 nan 0.000 0.544 100 T N -1.522 113.179 114.554 0.244 0.000 2.778 100 T HA 0.699 5.049 4.350 -0.000 0.000 0.293 100 T C -0.628 174.151 174.700 0.131 0.000 1.144 100 T CA -0.853 61.336 62.100 0.148 0.000 1.010 100 T CB 1.432 70.321 68.868 0.035 0.000 1.325 100 T HN 0.396 nan 8.240 nan 0.000 0.515 101 I N 1.595 122.094 120.570 -0.118 0.000 2.447 101 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 101 I C -0.925 174.619 176.117 -0.955 0.000 1.023 101 I CA -0.837 60.087 61.300 -0.627 0.000 1.083 101 I CB 1.713 39.043 38.000 -1.116 0.000 1.245 101 I HN 0.810 nan 8.210 nan 0.000 0.434 102 H N 5.630 124.170 119.070 -0.884 0.000 2.458 102 H HA 0.393 4.949 4.556 0.000 0.000 0.330 102 H C -1.645 173.066 175.328 -1.029 0.000 1.111 102 H CA -0.624 54.931 56.048 -0.822 0.000 1.245 102 H CB 0.940 30.434 29.762 -0.447 0.000 1.456 102 H HN 0.391 nan 8.280 nan 0.000 0.488 103 W N 5.177 125.833 121.300 -1.073 0.000 2.289 103 W HA 0.198 4.858 4.660 -0.000 0.000 0.342 103 W C -0.208 175.768 176.519 -0.904 0.000 0.958 103 W CA -0.874 55.969 57.345 -0.838 0.000 1.492 103 W CB -0.177 28.771 29.460 -0.854 0.000 1.336 103 W HN 0.683 nan 8.180 nan 0.000 0.371 104 H N 1.896 120.503 119.070 -0.772 0.000 3.017 104 H HA 0.388 4.944 4.556 0.000 0.000 0.276 104 H C 1.347 176.641 175.328 -0.056 0.000 1.062 104 H CA 1.395 57.178 56.048 -0.442 0.000 1.486 104 H CB 0.329 29.765 29.762 -0.543 0.000 1.507 104 H HN 0.785 nan 8.280 nan 0.000 0.508 105 G N 4.477 113.370 108.800 0.155 0.000 2.231 105 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 105 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 105 G C 0.014 174.981 174.900 0.112 0.000 0.996 105 G CA -0.192 45.047 45.100 0.232 0.000 0.645 105 G HN 0.509 nan 8.290 nan 0.000 0.498 106 M N 1.399 121.009 119.600 0.017 0.000 2.146 106 M HA 0.384 4.864 4.480 -0.000 0.000 0.352 106 M C 1.500 177.809 176.300 0.016 0.000 1.343 106 M CA -0.635 54.651 55.300 -0.023 0.000 1.115 106 M CB 0.870 33.339 32.600 -0.218 0.000 1.657 106 M HN 0.020 nan 8.290 nan 0.000 0.471 107 L N 2.706 123.969 121.223 0.066 0.000 2.191 107 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 107 L C 1.031 177.952 176.870 0.086 0.000 1.103 107 L CA 1.323 56.217 54.840 0.090 0.000 0.769 107 L CB -0.613 41.511 42.059 0.109 0.000 0.908 107 L HN 0.682 nan 8.230 nan 0.000 0.438 108 Q N 0.267 120.110 119.800 0.072 0.000 2.451 108 Q HA -0.253 4.087 4.340 -0.000 0.000 0.305 108 Q C -0.027 176.053 176.000 0.133 0.000 1.345 108 Q CA 0.514 56.378 55.803 0.102 0.000 0.854 108 Q CB -1.847 26.959 28.738 0.112 0.000 1.162 108 Q HN 0.532 nan 8.270 nan 0.000 0.440 109 R N 0.225 120.794 120.500 0.115 0.000 2.399 109 R HA 0.233 4.573 4.340 -0.000 0.000 0.324 109 R C 1.429 177.798 176.300 0.116 0.000 1.030 109 R CA 0.773 56.937 56.100 0.108 0.000 0.984 109 R CB 0.111 30.463 30.300 0.086 0.000 0.961 109 R HN 0.553 nan 8.270 nan 0.000 0.433 110 G N 2.146 111.032 108.800 0.144 0.000 2.162 110 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 110 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 110 G C 0.513 175.516 174.900 0.173 0.000 0.976 110 G CA 0.757 45.953 45.100 0.160 0.000 0.655 110 G HN 0.660 nan 8.290 nan 0.000 0.533 111 T N -2.725 111.939 114.554 0.183 0.000 3.487 111 T HA 0.354 4.704 4.350 -0.000 0.000 0.287 111 T C 1.464 176.250 174.700 0.144 0.000 1.004 111 T CA 0.428 62.603 62.100 0.124 0.000 0.977 111 T CB -0.635 68.309 68.868 0.127 0.000 1.180 111 T HN 0.936 nan 8.240 nan 0.000 0.490 112 W N 1.368 122.713 121.300 0.075 0.000 2.364 112 W HA -0.108 4.552 4.660 0.001 0.000 0.281 112 W C 0.744 177.322 176.519 0.099 0.000 1.219 112 W CA 0.663 58.052 57.345 0.073 0.000 1.220 112 W CB -0.741 28.744 29.460 0.042 0.000 1.127 112 W HN 0.423 nan 8.180 nan 0.000 0.556 113 Q N 0.711 120.143 119.800 -0.614 0.000 2.515 113 Q HA -0.026 4.314 4.340 -0.000 0.000 0.212 113 Q C 1.347 177.331 176.000 -0.027 0.000 0.970 113 Q CA 0.896 56.374 55.803 -0.542 0.000 0.941 113 Q CB 0.037 28.315 28.738 -0.767 0.000 0.998 113 Q HN 0.146 nan 8.270 nan 0.000 0.518 114 S N -0.050 115.733 115.700 0.138 0.000 2.593 114 S HA 0.004 4.474 4.470 -0.000 0.000 0.236 114 S C 0.529 175.423 174.600 0.491 0.000 0.991 114 S CA -0.161 58.312 58.200 0.454 0.000 0.963 114 S CB 0.340 63.808 63.200 0.447 0.000 0.865 114 S HN 0.289 nan 8.310 nan 0.000 0.488 115 D N 2.020 122.605 120.400 0.309 0.000 2.269 115 D HA 0.050 4.690 4.640 -0.000 0.000 0.208 115 D C 1.412 177.869 176.300 0.261 0.000 0.963 115 D CA 1.172 55.337 54.000 0.275 0.000 0.864 115 D CB -0.152 40.782 40.800 0.223 0.000 0.936 115 D HN 0.454 nan 8.370 nan 0.000 0.505 116 G N -0.154 108.789 108.800 0.237 0.000 2.204 116 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 116 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 116 G C -0.135 174.734 174.900 -0.051 0.000 1.062 116 G CA 0.253 45.432 45.100 0.131 0.000 0.798 116 G HN 0.291 nan 8.290 nan 0.000 0.496 117 V N 1.979 121.819 119.914 -0.122 0.000 2.357 117 V HA 0.497 4.617 4.120 -0.000 0.000 0.284 117 V C -1.438 174.547 176.094 -0.181 0.000 1.018 117 V CA -1.754 60.386 62.300 -0.266 0.000 0.841 117 V CB 1.841 33.436 31.823 -0.381 0.000 0.991 117 V HN 0.258 nan 8.190 nan 0.000 0.437 118 P HA 0.139 nan 4.420 nan 0.000 0.271 118 P C 0.081 177.190 177.300 -0.318 0.000 1.218 118 P CA 0.455 63.343 63.100 -0.355 0.000 0.780 118 P CB 0.301 31.741 31.700 -0.434 0.000 0.901 119 H N 0.473 119.515 119.070 -0.046 0.000 3.211 119 H HA -0.215 4.341 4.556 -0.000 0.000 0.240 119 H C 0.760 176.071 175.328 -0.029 0.000 1.148 119 H CA 1.419 57.446 56.048 -0.035 0.000 1.160 119 H CB -2.188 27.565 29.762 -0.016 0.000 1.232 119 H HN 0.650 nan 8.280 nan 0.000 0.321 120 A N -0.408 122.432 122.820 0.033 0.000 1.780 120 A HA 0.171 4.491 4.320 -0.000 0.000 0.208 120 A C 1.986 179.664 177.584 0.157 0.000 1.761 120 A CA 1.016 53.090 52.037 0.062 0.000 1.183 120 A CB 0.199 19.203 19.000 0.006 0.000 1.162 120 A HN 0.447 nan 8.150 nan 0.000 0.472 121 T N -2.186 112.425 114.554 0.095 0.000 2.975 121 T HA 0.387 4.737 4.350 -0.000 0.000 0.261 121 T C 0.311 174.979 174.700 -0.054 0.000 0.984 121 T CA 0.634 62.815 62.100 0.135 0.000 0.911 121 T CB -0.072 68.900 68.868 0.175 0.000 1.127 121 T HN 0.759 nan 8.240 nan 0.000 0.514 122 Q N -0.347 119.387 119.800 -0.110 0.000 2.633 122 Q HA 0.367 4.707 4.340 -0.000 0.000 0.289 122 Q C -1.652 174.201 176.000 -0.245 0.000 0.940 122 Q CA -1.144 54.561 55.803 -0.162 0.000 0.785 122 Q CB 0.525 29.127 28.738 -0.226 0.000 1.467 122 Q HN 0.227 nan 8.270 nan 0.000 0.401 123 H N 0.461 119.492 119.070 -0.065 0.000 2.764 123 H HA 0.366 4.922 4.556 -0.000 0.000 0.341 123 H C 0.121 175.338 175.328 -0.185 0.000 1.072 123 H CA 0.704 56.694 56.048 -0.097 0.000 1.444 123 H CB 1.146 30.903 29.762 -0.009 0.000 1.458 123 H HN 0.737 nan 8.280 nan 0.000 0.572 124 A N 3.861 126.616 122.820 -0.108 0.000 2.507 124 A HA 0.094 4.414 4.320 -0.000 0.000 0.235 124 A C 0.656 178.204 177.584 -0.059 0.000 1.070 124 A CA -0.323 51.630 52.037 -0.139 0.000 0.768 124 A CB -0.244 18.668 19.000 -0.148 0.000 1.011 124 A HN 0.709 nan 8.150 nan 0.000 0.502 125 I N 2.338 122.879 120.570 -0.048 0.000 2.406 125 I HA 0.067 4.237 4.170 -0.000 0.000 0.293 125 I C 0.361 176.503 176.117 0.041 0.000 1.101 125 I CA -0.129 61.197 61.300 0.043 0.000 1.334 125 I CB 0.050 38.122 38.000 0.119 0.000 1.421 125 I HN 0.556 nan 8.210 nan 0.000 0.513 126 E N 8.023 128.243 120.200 0.034 0.000 2.390 126 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 126 E C -2.188 174.426 176.600 0.024 0.000 1.076 126 E CA -2.025 54.379 56.400 0.008 0.000 0.905 126 E CB 0.090 29.791 29.700 0.002 0.000 0.984 126 E HN 0.251 nan 8.360 nan 0.000 0.427 127 P HA -0.055 nan 4.420 nan 0.000 0.261 127 P C 0.732 178.049 177.300 0.029 0.000 1.173 127 P CA 1.416 64.525 63.100 0.015 0.000 0.760 127 P CB 0.287 31.981 31.700 -0.010 0.000 0.783 128 G N 2.082 110.909 108.800 0.045 0.000 2.268 128 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.240 128 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.240 128 G C 0.049 174.982 174.900 0.055 0.000 1.010 128 G CA -0.148 44.978 45.100 0.044 0.000 0.618 128 G HN 0.502 nan 8.290 nan 0.000 0.516 129 D N 0.880 121.320 120.400 0.067 0.000 2.312 129 D HA 0.624 5.264 4.640 -0.000 0.000 0.248 129 D C 0.298 176.667 176.300 0.114 0.000 1.086 129 D CA 0.492 54.540 54.000 0.080 0.000 0.948 129 D CB 1.182 42.032 40.800 0.084 0.000 1.162 129 D HN 0.104 nan 8.370 nan 0.000 0.446 130 T N 0.942 115.563 114.554 0.111 0.000 2.841 130 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 130 T C -0.878 173.916 174.700 0.156 0.000 1.000 130 T CA -0.511 61.669 62.100 0.133 0.000 0.977 130 T CB 0.720 69.635 68.868 0.079 0.000 0.979 130 T HN 0.165 nan 8.240 nan 0.000 0.446 131 F N 1.719 121.680 119.950 0.019 0.000 2.551 131 F HA 0.564 5.090 4.527 -0.000 0.000 0.316 131 F C -0.231 175.496 175.800 -0.123 0.000 1.089 131 F CA -0.453 57.496 58.000 -0.085 0.000 0.915 131 F CB 1.918 40.841 39.000 -0.128 0.000 1.186 131 F HN 0.412 nan 8.300 nan 0.000 0.456 132 T N 5.102 119.307 114.554 -0.582 0.000 2.770 132 T HA 0.377 4.727 4.350 -0.000 0.000 0.283 132 T C -1.292 173.180 174.700 -0.379 0.000 0.988 132 T CA -0.189 61.722 62.100 -0.314 0.000 0.957 132 T CB 0.289 68.991 68.868 -0.277 0.000 0.930 132 T HN 0.301 nan 8.240 nan 0.000 0.443 133 Y N 2.179 122.597 120.300 0.197 0.000 2.342 133 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 133 Y C 0.726 176.658 175.900 0.053 0.000 1.067 133 Y CA -0.761 57.507 58.100 0.281 0.000 1.128 133 Y CB 1.236 40.031 38.460 0.559 0.000 1.200 133 Y HN 0.351 nan 8.280 nan 0.000 0.464 134 K N 4.867 125.382 120.400 0.193 0.000 2.541 134 K HA 0.571 4.891 4.320 -0.000 0.000 0.250 134 K C -1.658 174.991 176.600 0.082 0.000 0.950 134 K CA -0.599 55.666 56.287 -0.035 0.000 0.805 134 K CB 1.629 34.075 32.500 -0.090 0.000 1.166 134 K HN 0.577 nan 8.250 nan 0.000 0.430 135 F N -0.655 119.202 119.950 -0.156 0.000 2.693 135 F HA 0.481 5.008 4.527 -0.000 0.000 0.309 135 F C -1.134 174.580 175.800 -0.143 0.000 1.129 135 F CA -1.335 56.583 58.000 -0.138 0.000 0.948 135 F CB 1.107 40.005 39.000 -0.169 0.000 1.315 135 F HN 0.115 nan 8.300 nan 0.000 0.447 136 K N 1.748 122.202 120.400 0.090 0.000 2.205 136 K HA 0.720 5.040 4.320 -0.000 0.000 0.279 136 K C -0.346 176.342 176.600 0.146 0.000 1.027 136 K CA -0.490 55.811 56.287 0.024 0.000 0.932 136 K CB 1.393 33.912 32.500 0.032 0.000 1.032 136 K HN 0.961 nan 8.250 nan 0.000 0.466 137 A N 5.434 128.288 122.820 0.057 0.000 2.544 137 A HA 0.131 4.451 4.320 -0.000 0.000 0.301 137 A C -0.739 176.892 177.584 0.078 0.000 1.368 137 A CA 0.044 52.148 52.037 0.111 0.000 1.045 137 A CB -0.467 18.560 19.000 0.046 0.000 1.129 137 A HN 0.830 nan 8.150 nan 0.000 0.540 138 E N 2.505 122.761 120.200 0.093 0.000 2.380 138 E HA 0.543 4.893 4.350 -0.000 0.000 0.281 138 E C -3.320 173.316 176.600 0.060 0.000 0.999 138 E CA -1.957 54.479 56.400 0.059 0.000 0.800 138 E CB 1.745 31.480 29.700 0.058 0.000 1.228 138 E HN 0.316 nan 8.360 nan 0.000 0.436 139 P HA 0.245 nan 4.420 nan 0.000 0.289 139 P C -0.441 176.817 177.300 -0.070 0.000 1.299 139 P CA -0.350 62.725 63.100 -0.042 0.000 0.766 139 P CB 0.506 32.112 31.700 -0.155 0.000 1.226 140 A N -1.068 121.694 122.820 -0.097 0.000 2.313 140 A HA 0.640 4.960 4.320 -0.000 0.000 0.261 140 A C 0.638 178.147 177.584 -0.126 0.000 1.090 140 A CA 0.577 52.570 52.037 -0.073 0.000 0.807 140 A CB -0.885 18.089 19.000 -0.043 0.000 1.055 140 A HN 0.919 nan 8.150 nan 0.000 0.492 141 G N -1.066 107.681 108.800 -0.088 0.000 2.343 141 G HA2 0.267 4.227 3.960 -0.000 0.000 0.465 141 G HA3 0.267 4.227 3.960 -0.000 0.000 0.465 141 G C -0.411 174.455 174.900 -0.057 0.000 1.282 141 G CA -0.295 44.732 45.100 -0.123 0.000 0.996 141 G HN 1.127 nan 8.290 nan 0.000 0.521 142 T N 2.559 117.074 114.554 -0.065 0.000 2.848 142 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 142 T C 0.746 175.494 174.700 0.080 0.000 0.919 142 T CA 0.195 62.291 62.100 -0.006 0.000 1.071 142 T CB -0.059 68.787 68.868 -0.038 0.000 0.912 142 T HN 0.458 nan 8.240 nan 0.000 0.570 143 M N 2.450 122.141 119.600 0.151 0.000 2.823 143 M HA 0.678 5.158 4.480 -0.000 0.000 0.282 143 M C -0.302 176.249 176.300 0.418 0.000 1.177 143 M CA -1.309 54.161 55.300 0.282 0.000 0.871 143 M CB 1.266 34.006 32.600 0.234 0.000 1.595 143 M HN 0.736 nan 8.290 nan 0.000 0.524 144 W N 0.704 122.078 121.300 0.123 0.000 3.005 144 W HA 0.657 5.317 4.660 0.000 0.000 0.343 144 W C -2.506 174.139 176.519 0.210 0.000 1.243 144 W CA -1.535 55.887 57.345 0.128 0.000 1.186 144 W CB -0.024 29.443 29.460 0.011 0.000 1.453 144 W HN 0.750 nan 8.180 nan 0.000 0.575 145 Y N 0.204 120.509 120.300 0.008 0.000 2.524 145 Y HA 0.793 5.343 4.550 -0.000 0.000 0.347 145 Y C -0.918 174.806 175.900 -0.293 0.000 1.005 145 Y CA -1.345 56.499 58.100 -0.428 0.000 1.025 145 Y CB 1.644 39.776 38.460 -0.546 0.000 1.275 145 Y HN 0.748 nan 8.280 nan 0.000 0.460 146 H N -0.306 118.557 119.070 -0.344 0.000 3.042 146 H HA 0.482 5.038 4.556 -0.000 0.000 0.346 146 H C -1.401 173.926 175.328 -0.002 0.000 1.294 146 H CA -1.497 54.489 56.048 -0.103 0.000 1.141 146 H CB 0.725 30.371 29.762 -0.193 0.000 1.872 146 H HN 1.143 nan 8.280 nan 0.000 0.541 147 C N 1.825 121.339 119.300 0.357 0.000 2.679 147 C HA 0.085 4.545 4.460 -0.000 0.000 0.417 147 C C 0.939 176.099 174.990 0.284 0.000 1.302 147 C CA 0.240 59.452 59.018 0.322 0.000 1.973 147 C CB -0.654 27.337 27.740 0.418 0.000 2.715 147 C HN 1.001 nan 8.230 nan 0.000 0.628 148 H N 2.762 121.905 119.070 0.121 0.000 2.581 148 H HA 0.315 4.871 4.556 0.000 0.000 0.275 148 H C -0.254 175.085 175.328 0.019 0.000 1.126 148 H CA 0.202 56.294 56.048 0.073 0.000 1.097 148 H CB 0.439 30.174 29.762 -0.045 0.000 1.626 148 H HN 0.470 nan 8.280 nan 0.000 0.565 149 V N 2.103 122.078 119.914 0.101 0.000 2.439 149 V HA 0.059 4.179 4.120 -0.000 0.000 0.282 149 V C 0.354 176.278 176.094 -0.283 0.000 1.039 149 V CA -0.843 61.414 62.300 -0.071 0.000 0.913 149 V CB 1.264 33.013 31.823 -0.125 0.000 0.983 149 V HN 0.511 nan 8.190 nan 0.000 0.460 150 N N 2.160 120.728 118.700 -0.221 0.000 2.698 150 N HA -0.164 4.576 4.740 -0.000 0.000 0.258 150 N C 1.081 176.505 175.510 -0.142 0.000 0.978 150 N CA 1.022 53.934 53.050 -0.229 0.000 0.777 150 N CB -0.862 37.405 38.487 -0.367 0.000 0.907 150 N HN 0.839 nan 8.380 nan 0.000 0.543 151 V N -1.170 118.708 119.914 -0.059 0.000 2.469 151 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 151 V C 2.213 178.323 176.094 0.027 0.000 1.064 151 V CA 2.043 64.335 62.300 -0.012 0.000 1.066 151 V CB -0.286 31.481 31.823 -0.093 0.000 0.667 151 V HN 0.597 nan 8.190 nan 0.000 0.461 152 N N 0.865 119.576 118.700 0.017 0.000 2.348 152 N HA -0.274 4.466 4.740 -0.000 0.000 0.185 152 N C 1.785 177.321 175.510 0.044 0.000 1.019 152 N CA 2.146 55.218 53.050 0.037 0.000 0.880 152 N CB -0.179 38.324 38.487 0.026 0.000 0.965 152 N HN 0.838 nan 8.380 nan 0.000 0.437 153 E N -0.131 120.113 120.200 0.073 0.000 2.192 153 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 153 E C 1.706 178.450 176.600 0.240 0.000 0.922 153 E CA -0.114 56.365 56.400 0.132 0.000 0.924 153 E CB -0.032 29.770 29.700 0.170 0.000 0.911 153 E HN 0.439 nan 8.360 nan 0.000 0.478 154 H N -0.090 119.051 119.070 0.119 0.000 2.321 154 H HA -0.076 4.480 4.556 0.000 0.000 0.300 154 H C 2.239 177.650 175.328 0.138 0.000 1.087 154 H CA 1.424 57.588 56.048 0.192 0.000 1.319 154 H CB 0.535 30.468 29.762 0.285 0.000 1.379 154 H HN 0.073 nan 8.280 nan 0.000 0.501 155 V N 0.213 120.280 119.914 0.254 0.000 2.379 155 V HA -0.155 3.965 4.120 -0.000 0.000 0.243 155 V C 2.386 178.557 176.094 0.129 0.000 1.035 155 V CA 1.718 64.165 62.300 0.245 0.000 1.035 155 V CB -0.438 31.448 31.823 0.105 0.000 0.673 155 V HN 0.442 nan 8.190 nan 0.000 0.457 156 T N 1.456 116.021 114.554 0.018 0.000 2.684 156 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 156 T C 1.387 175.902 174.700 -0.309 0.000 1.036 156 T CA 2.320 64.361 62.100 -0.098 0.000 1.148 156 T CB -0.237 68.646 68.868 0.025 0.000 0.863 156 T HN 0.654 nan 8.240 nan 0.000 0.436 157 M N -2.017 117.468 119.600 -0.192 0.000 2.540 157 M HA 0.472 4.952 4.480 -0.000 0.000 0.404 157 M C 0.397 176.679 176.300 -0.030 0.000 1.133 157 M CA -0.182 54.957 55.300 -0.268 0.000 0.900 157 M CB 1.063 33.722 32.600 0.098 0.000 1.540 157 M HN -0.161 nan 8.290 nan 0.000 0.539 158 R N 1.211 121.665 120.500 -0.075 0.000 2.565 158 R HA 0.383 4.723 4.340 -0.000 0.000 0.347 158 R C 0.877 177.065 176.300 -0.187 0.000 1.010 158 R CA 0.422 56.421 56.100 -0.168 0.000 1.126 158 R CB 0.802 30.816 30.300 -0.477 0.000 1.331 158 R HN 0.701 nan 8.270 nan 0.000 0.552 159 G N 1.965 110.657 108.800 -0.179 0.000 2.203 159 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 159 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 159 G C 0.389 174.739 174.900 -0.917 0.000 1.012 159 G CA 0.345 45.066 45.100 -0.631 0.000 0.749 159 G HN 0.266 nan 8.290 nan 0.000 0.512 160 M N 0.793 120.138 119.600 -0.425 0.000 3.586 160 M HA 0.365 4.845 4.480 -0.000 0.000 0.225 160 M C 0.126 176.576 176.300 0.251 0.000 1.428 160 M CA 0.156 55.371 55.300 -0.141 0.000 1.613 160 M CB -0.606 31.998 32.600 0.008 0.000 1.063 160 M HN 0.469 nan 8.290 nan 0.000 0.593 161 W N -0.360 121.072 121.300 0.221 0.000 3.363 161 W HA 0.782 5.442 4.660 -0.000 0.000 0.306 161 W C -0.964 175.472 176.519 -0.138 0.000 1.253 161 W CA -1.249 56.147 57.345 0.085 0.000 1.195 161 W CB 0.664 30.280 29.460 0.260 0.000 1.366 161 W HN 0.322 nan 8.180 nan 0.000 0.551 162 G N 1.383 110.043 108.800 -0.233 0.000 2.649 162 G HA2 0.781 4.741 3.960 -0.000 0.000 0.290 162 G HA3 0.781 4.741 3.960 -0.000 0.000 0.290 162 G C -3.379 171.452 174.900 -0.114 0.000 1.426 162 G CA -1.373 43.577 45.100 -0.251 0.000 0.794 162 G HN 0.150 nan 8.290 nan 0.000 0.483 163 P HA 0.459 nan 4.420 nan 0.000 0.288 163 P C -1.052 176.416 177.300 0.280 0.000 1.267 163 P CA -0.571 62.644 63.100 0.191 0.000 0.815 163 P CB 2.185 33.962 31.700 0.129 0.000 0.989 164 L N 4.891 126.307 121.223 0.322 0.000 2.353 164 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 164 L C -1.070 175.916 176.870 0.194 0.000 1.003 164 L CA -0.562 54.464 54.840 0.310 0.000 0.862 164 L CB 0.285 42.593 42.059 0.416 0.000 1.221 164 L HN 0.144 nan 8.230 nan 0.000 0.430 165 I N 6.179 126.833 120.570 0.139 0.000 2.312 165 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 165 I C -0.233 176.000 176.117 0.193 0.000 1.008 165 I CA -0.525 60.840 61.300 0.108 0.000 1.226 165 I CB 1.486 39.465 38.000 -0.035 0.000 1.371 165 I HN 0.215 nan 8.210 nan 0.000 0.468 166 V N 6.375 126.360 119.914 0.119 0.000 2.328 166 V HA 0.254 4.374 4.120 -0.000 0.000 0.278 166 V C 0.453 176.581 176.094 0.057 0.000 1.021 166 V CA -0.864 61.490 62.300 0.090 0.000 0.838 166 V CB 1.305 33.164 31.823 0.061 0.000 0.999 166 V HN 0.563 nan 8.190 nan 0.000 0.447 167 E N 7.017 127.254 120.200 0.061 0.000 2.344 167 E HA 0.222 4.572 4.350 -0.000 0.000 0.270 167 E C -2.336 174.268 176.600 0.008 0.000 1.021 167 E CA -1.759 54.662 56.400 0.035 0.000 0.887 167 E CB 1.095 30.799 29.700 0.006 0.000 0.997 167 E HN 0.404 nan 8.360 nan 0.000 0.429 168 P HA 0.090 nan 4.420 nan 0.000 0.275 168 P C 0.370 177.680 177.300 0.016 0.000 1.228 168 P CA -0.194 62.915 63.100 0.014 0.000 0.786 168 P CB 1.115 32.835 31.700 0.033 0.000 0.927 169 K N 1.208 121.618 120.400 0.016 0.000 2.097 169 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 169 K C 0.360 176.973 176.600 0.022 0.000 1.050 169 K CA 1.161 57.456 56.287 0.013 0.000 0.938 169 K CB -0.049 32.459 32.500 0.012 0.000 0.718 169 K HN 0.510 nan 8.250 nan 0.000 0.442 170 N N 1.866 120.585 118.700 0.033 0.000 2.696 170 N HA 0.245 4.985 4.740 -0.000 0.000 0.246 170 N C -2.763 172.782 175.510 0.058 0.000 1.057 170 N CA -1.099 51.975 53.050 0.041 0.000 0.867 170 N CB 1.496 40.008 38.487 0.040 0.000 1.141 170 N HN -0.032 nan 8.380 nan 0.000 0.517 171 P HA 0.166 nan 4.420 nan 0.000 0.271 171 P C 0.474 177.834 177.300 0.100 0.000 1.218 171 P CA -0.229 62.922 63.100 0.084 0.000 0.780 171 P CB 1.085 32.824 31.700 0.066 0.000 0.901 172 L N 4.327 125.639 121.223 0.148 0.000 2.464 172 L HA 0.103 4.443 4.340 -0.000 0.000 0.264 172 L C -1.069 175.866 176.870 0.109 0.000 1.199 172 L CA -1.500 53.417 54.840 0.129 0.000 0.818 172 L CB 0.031 42.183 42.059 0.155 0.000 1.102 172 L HN 0.311 nan 8.230 nan 0.000 0.473 173 P HA -0.219 nan 4.420 nan 0.000 0.216 173 P C 1.655 179.002 177.300 0.079 0.000 1.154 173 P CA 1.405 64.545 63.100 0.067 0.000 0.865 173 P CB 0.215 31.945 31.700 0.049 0.000 0.789 174 I N -0.348 120.279 120.570 0.096 0.000 2.286 174 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 174 I C 1.974 178.175 176.117 0.141 0.000 1.115 174 I CA 1.656 63.023 61.300 0.112 0.000 1.392 174 I CB -0.184 37.885 38.000 0.115 0.000 1.065 174 I HN -0.043 nan 8.210 nan 0.000 0.418 175 E N 0.524 120.830 120.200 0.177 0.000 2.110 175 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 175 E C 1.955 178.606 176.600 0.086 0.000 0.988 175 E CA 1.152 57.635 56.400 0.139 0.000 0.804 175 E CB -0.062 29.721 29.700 0.138 0.000 0.745 175 E HN 0.523 nan 8.360 nan 0.000 0.458 176 K N 0.280 120.728 120.400 0.080 0.000 2.365 176 K HA -0.051 4.269 4.320 -0.000 0.000 0.199 176 K C 2.172 178.804 176.600 0.054 0.000 1.045 176 K CA 1.366 57.688 56.287 0.059 0.000 0.962 176 K CB 0.027 32.560 32.500 0.054 0.000 0.759 176 K HN 0.187 nan 8.250 nan 0.000 0.469 177 T N -1.786 112.804 114.554 0.060 0.000 3.067 177 T HA 0.047 4.397 4.350 -0.000 0.000 0.261 177 T C 0.856 175.588 174.700 0.053 0.000 1.110 177 T CA -0.192 61.940 62.100 0.054 0.000 1.113 177 T CB -0.157 68.745 68.868 0.056 0.000 0.917 177 T HN -0.208 nan 8.240 nan 0.000 0.499 178 V N 3.713 123.661 119.914 0.057 0.000 2.529 178 V HA 0.178 4.298 4.120 -0.000 0.000 0.292 178 V C 1.914 178.035 176.094 0.045 0.000 1.028 178 V CA 0.784 63.117 62.300 0.054 0.000 1.074 178 V CB 0.690 32.544 31.823 0.053 0.000 0.958 178 V HN 0.731 nan 8.190 nan 0.000 0.481 179 T N 1.482 116.064 114.554 0.047 0.000 3.023 179 T HA 0.246 4.596 4.350 -0.000 0.000 0.249 179 T C 0.465 175.186 174.700 0.035 0.000 1.050 179 T CA 0.065 62.188 62.100 0.039 0.000 1.088 179 T CB 0.264 69.155 68.868 0.039 0.000 0.946 179 T HN 0.556 nan 8.240 nan 0.000 0.480 180 K N 1.082 121.515 120.400 0.056 0.000 2.513 180 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 180 K C -2.130 174.490 176.600 0.033 0.000 0.939 180 K CA -0.735 55.570 56.287 0.030 0.000 0.793 180 K CB 2.225 34.816 32.500 0.152 0.000 1.241 180 K HN -0.048 nan 8.250 nan 0.000 0.431 181 D N 2.018 122.324 120.400 -0.157 0.000 2.408 181 D HA 0.324 4.964 4.640 -0.000 0.000 0.243 181 D C -1.448 174.702 176.300 -0.250 0.000 1.075 181 D CA -0.240 53.707 54.000 -0.089 0.000 0.832 181 D CB 0.779 41.529 40.800 -0.083 0.000 1.162 181 D HN 0.317 nan 8.370 nan 0.000 0.515 182 Y N 2.116 122.427 120.300 0.018 0.000 2.409 182 Y HA 0.513 5.063 4.550 -0.000 0.000 0.343 182 Y C 0.189 176.127 175.900 0.063 0.000 0.973 182 Y CA -0.937 57.194 58.100 0.053 0.000 1.064 182 Y CB 1.832 40.250 38.460 -0.071 0.000 1.207 182 Y HN 0.184 nan 8.280 nan 0.000 0.452 183 I N 4.878 125.620 120.570 0.287 0.000 2.362 183 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 183 I C -1.043 175.224 176.117 0.250 0.000 0.994 183 I CA -0.525 60.903 61.300 0.212 0.000 1.158 183 I CB 0.982 39.114 38.000 0.220 0.000 1.315 183 I HN 0.344 nan 8.210 nan 0.000 0.451 184 L N 7.181 128.486 121.223 0.136 0.000 2.345 184 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 184 L C -0.600 176.244 176.870 -0.044 0.000 0.999 184 L CA -0.477 54.432 54.840 0.115 0.000 0.849 184 L CB 1.236 43.356 42.059 0.102 0.000 1.220 184 L HN 0.574 nan 8.230 nan 0.000 0.422 185 M N 5.205 124.746 119.600 -0.098 0.000 2.080 185 M HA 0.457 4.937 4.480 -0.000 0.000 0.350 185 M C -0.635 175.454 176.300 -0.351 0.000 1.173 185 M CA -0.342 54.783 55.300 -0.292 0.000 1.052 185 M CB 1.535 33.962 32.600 -0.287 0.000 1.577 185 M HN 0.430 nan 8.290 nan 0.000 0.455 186 L N 2.714 123.664 121.223 -0.457 0.000 2.275 186 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 186 L C -0.114 176.449 176.870 -0.511 0.000 1.046 186 L CA -0.316 54.238 54.840 -0.476 0.000 0.805 186 L CB 1.287 42.919 42.059 -0.711 0.000 1.193 186 L HN 0.668 nan 8.230 nan 0.000 0.426 187 S N 1.248 116.753 115.700 -0.325 0.000 2.570 187 S HA 0.556 5.026 4.470 -0.000 0.000 0.286 187 S C -1.377 173.138 174.600 -0.141 0.000 1.099 187 S CA -0.941 57.048 58.200 -0.351 0.000 0.913 187 S CB 2.213 65.151 63.200 -0.437 0.000 1.085 187 S HN 0.498 nan 8.310 nan 0.000 0.480 188 D N 0.915 121.130 120.400 -0.309 0.000 2.629 188 D HA 0.401 5.041 4.640 -0.000 0.000 0.250 188 D C -1.432 174.794 176.300 -0.123 0.000 1.126 188 D CA -0.225 53.685 54.000 -0.149 0.000 0.852 188 D CB 1.293 41.843 40.800 -0.416 0.000 1.335 188 D HN 0.383 nan 8.370 nan 0.000 0.518 189 W N 0.746 122.048 121.300 0.004 0.000 2.761 189 W HA 0.501 5.161 4.660 0.000 0.000 0.340 189 W C -0.405 176.136 176.519 0.036 0.000 1.072 189 W CA -0.982 56.344 57.345 -0.031 0.000 1.215 189 W CB 1.431 30.745 29.460 -0.243 0.000 1.420 189 W HN -0.023 nan 8.180 nan 0.000 0.519 190 V N 2.670 122.753 119.914 0.281 0.000 2.293 190 V HA 0.080 4.200 4.120 -0.000 0.000 0.275 190 V C 0.933 177.277 176.094 0.417 0.000 1.021 190 V CA -0.353 62.042 62.300 0.160 0.000 0.815 190 V CB 0.731 32.535 31.823 -0.033 0.000 1.025 190 V HN 0.785 nan 8.190 nan 0.000 0.448 191 S N 2.828 118.733 115.700 0.342 0.000 2.474 191 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 191 S C 2.058 176.626 174.600 -0.052 0.000 0.997 191 S CA 1.149 59.491 58.200 0.237 0.000 0.949 191 S CB -0.258 63.106 63.200 0.273 0.000 0.766 191 S HN 0.920 nan 8.310 nan 0.000 0.517 192 S N 0.147 115.757 115.700 -0.150 0.000 2.442 192 S HA -0.057 4.413 4.470 -0.000 0.000 0.236 192 S C 0.990 175.265 174.600 -0.541 0.000 1.007 192 S CA 0.495 58.442 58.200 -0.420 0.000 0.965 192 S CB -0.952 61.876 63.200 -0.620 0.000 0.773 192 S HN 0.858 nan 8.310 nan 0.000 0.504 193 W N 0.939 122.194 121.300 -0.075 0.000 3.123 193 W HA 0.683 5.343 4.660 0.000 0.000 0.383 193 W C 2.168 178.484 176.519 -0.338 0.000 1.102 193 W CA -0.404 56.877 57.345 -0.106 0.000 1.865 193 W CB -0.035 29.434 29.460 0.014 0.000 1.111 193 W HN 0.318 nan 8.180 nan 0.000 0.621 194 A N 1.423 123.917 122.820 -0.542 0.000 1.903 194 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 194 A C 1.624 178.851 177.584 -0.595 0.000 1.191 194 A CA 1.717 52.961 52.037 -1.321 0.000 0.638 194 A CB -0.465 17.926 19.000 -1.016 0.000 0.823 194 A HN 0.276 nan 8.150 nan 0.000 0.451 195 N N -0.474 118.065 118.700 -0.267 0.000 2.389 195 N HA 0.166 4.906 4.740 -0.000 0.000 0.260 195 N C -0.821 174.678 175.510 -0.019 0.000 1.191 195 N CA 0.090 53.087 53.050 -0.088 0.000 0.885 195 N CB 0.655 39.102 38.487 -0.068 0.000 1.162 195 N HN 0.454 nan 8.380 nan 0.000 0.512 196 K N 1.594 122.001 120.400 0.011 0.000 2.800 196 K HA 0.257 4.577 4.320 -0.000 0.000 0.185 196 K C -2.571 174.048 176.600 0.032 0.000 1.082 196 K CA -1.357 54.983 56.287 0.088 0.000 0.978 196 K CB 1.427 34.103 32.500 0.294 0.000 1.364 196 K HN 0.048 nan 8.250 nan 0.000 0.592 197 P HA -0.050 nan 4.420 nan 0.000 0.266 197 P C 0.738 178.079 177.300 0.069 0.000 1.195 197 P CA 0.969 64.016 63.100 -0.089 0.000 0.768 197 P CB 1.007 32.501 31.700 -0.344 0.000 0.838 198 G N 1.482 110.385 108.800 0.171 0.000 2.175 198 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 198 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 198 G C -0.154 174.750 174.900 0.006 0.000 0.982 198 G CA -0.089 45.075 45.100 0.108 0.000 0.641 198 G HN 0.604 nan 8.290 nan 0.000 0.527 199 E N -0.896 119.257 120.200 -0.077 0.000 2.393 199 E HA 0.623 4.973 4.350 -0.000 0.000 0.273 199 E C 0.252 176.431 176.600 -0.701 0.000 0.918 199 E CA -0.308 55.884 56.400 -0.347 0.000 0.773 199 E CB 2.309 31.835 29.700 -0.289 0.000 1.275 199 E HN 1.521 nan 8.360 nan 0.000 0.451 200 G N -0.579 107.474 108.800 -1.245 0.000 2.440 200 G HA2 0.304 4.264 3.960 -0.000 0.000 0.684 200 G HA3 0.304 4.264 3.960 -0.000 0.000 0.684 200 G C 0.255 174.776 174.900 -0.631 0.000 1.309 200 G CA -0.027 44.081 45.100 -1.652 0.000 0.931 200 G HN 1.211 nan 8.290 nan 0.000 0.612 201 G N -1.190 107.389 108.800 -0.368 0.000 2.248 201 G HA2 0.247 4.207 3.960 -0.000 0.000 0.252 201 G HA3 0.247 4.207 3.960 -0.000 0.000 0.252 201 G C 0.278 175.159 174.900 -0.032 0.000 1.085 201 G CA 0.897 45.944 45.100 -0.089 0.000 0.845 201 G HN 2.269 nan 8.290 nan 0.000 0.494 202 I N -3.440 117.134 120.570 0.007 0.000 2.892 202 I HA 0.824 4.994 4.170 -0.000 0.000 0.306 202 I C -2.399 173.793 176.117 0.125 0.000 1.078 202 I CA -3.426 57.904 61.300 0.052 0.000 1.032 202 I CB 1.768 39.781 38.000 0.023 0.000 1.229 202 I HN -0.115 nan 8.210 nan 0.000 0.435 203 P HA 0.168 nan 4.420 nan 0.000 0.265 203 P C 0.735 178.118 177.300 0.139 0.000 1.187 203 P CA 1.179 64.352 63.100 0.123 0.000 0.766 203 P CB 0.598 32.354 31.700 0.093 0.000 0.820 204 G N 1.348 110.232 108.800 0.140 0.000 2.213 204 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 204 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 204 G C -0.011 174.972 174.900 0.138 0.000 0.991 204 G CA -0.259 44.918 45.100 0.129 0.000 0.629 204 G HN 0.530 nan 8.290 nan 0.000 0.517 205 D N 0.398 120.898 120.400 0.168 0.000 2.488 205 D HA 0.394 5.034 4.640 -0.000 0.000 0.238 205 D C 0.490 176.838 176.300 0.080 0.000 1.138 205 D CA 0.410 54.484 54.000 0.123 0.000 0.873 205 D CB 1.514 42.356 40.800 0.069 0.000 1.183 205 D HN 0.221 nan 8.370 nan 0.000 0.458 206 V N 4.320 124.250 119.914 0.026 0.000 2.313 206 V HA 0.210 4.330 4.120 -0.000 0.000 0.278 206 V C -0.003 176.136 176.094 0.076 0.000 1.017 206 V CA -0.744 61.619 62.300 0.104 0.000 0.823 206 V CB 0.002 31.877 31.823 0.087 0.000 1.010 206 V HN 0.328 nan 8.190 nan 0.000 0.443 207 F N 4.394 124.472 119.950 0.213 0.000 2.538 207 F HA 0.253 4.780 4.527 -0.000 0.000 0.371 207 F C 1.087 176.970 175.800 0.137 0.000 1.087 207 F CA 0.222 58.324 58.000 0.169 0.000 1.250 207 F CB 0.894 40.021 39.000 0.212 0.000 1.110 207 F HN 0.724 nan 8.300 nan 0.000 0.570 208 D N -0.013 120.450 120.400 0.104 0.000 2.460 208 D HA 0.077 4.717 4.640 -0.000 0.000 0.263 208 D C -0.794 175.231 176.300 -0.459 0.000 1.209 208 D CA 0.014 53.987 54.000 -0.046 0.000 0.818 208 D CB -0.327 40.468 40.800 -0.009 0.000 1.239 208 D HN 0.331 nan 8.370 nan 0.000 0.530 209 Y N -0.229 119.818 120.300 -0.421 0.000 2.477 209 Y HA 0.591 5.141 4.550 -0.000 0.000 0.347 209 Y C -1.209 174.319 175.900 -0.619 0.000 0.981 209 Y CA -1.142 56.748 58.100 -0.350 0.000 1.033 209 Y CB 2.005 40.402 38.460 -0.104 0.000 1.245 209 Y HN -0.262 nan 8.280 nan 0.000 0.455 210 Y N 0.301 120.837 120.300 0.392 0.000 2.421 210 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 210 Y C -0.237 175.837 175.900 0.290 0.000 0.996 210 Y CA -1.213 57.060 58.100 0.289 0.000 1.046 210 Y CB 2.340 40.884 38.460 0.140 0.000 1.226 210 Y HN 0.546 nan 8.280 nan 0.000 0.445 211 T N 0.293 115.087 114.554 0.401 0.000 2.906 211 T HA 0.812 5.162 4.350 -0.000 0.000 0.295 211 T C -0.966 173.874 174.700 0.233 0.000 1.061 211 T CA -0.777 61.530 62.100 0.345 0.000 1.000 211 T CB 1.583 70.705 68.868 0.425 0.000 1.103 211 T HN 0.463 nan 8.240 nan 0.000 0.486 212 I N 2.564 123.300 120.570 0.276 0.000 2.339 212 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 212 I C -0.228 176.016 176.117 0.212 0.000 0.994 212 I CA -0.902 60.537 61.300 0.233 0.000 1.191 212 I CB 0.991 39.223 38.000 0.387 0.000 1.343 212 I HN 0.713 nan 8.210 nan 0.000 0.458 213 N N 5.375 124.102 118.700 0.044 0.000 2.714 213 N HA -0.267 4.473 4.740 -0.000 0.000 0.252 213 N C 0.701 176.250 175.510 0.064 0.000 1.014 213 N CA 1.088 54.064 53.050 -0.123 0.000 0.735 213 N CB -0.823 37.265 38.487 -0.664 0.000 0.924 213 N HN 1.005 nan 8.380 nan 0.000 0.540 214 A N -2.752 120.268 122.820 0.333 0.000 2.861 214 A HA -0.296 4.024 4.320 -0.000 0.000 0.261 214 A C 0.206 177.897 177.584 0.178 0.000 1.351 214 A CA 1.692 53.926 52.037 0.328 0.000 0.904 214 A CB -0.804 18.336 19.000 0.233 0.000 1.076 214 A HN 0.332 nan 8.150 nan 0.000 0.729 215 K N 0.217 120.796 120.400 0.298 0.000 2.316 215 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 215 K C -0.337 176.417 176.600 0.256 0.000 0.934 215 K CA -0.332 56.096 56.287 0.235 0.000 0.802 215 K CB 1.947 34.604 32.500 0.262 0.000 1.171 215 K HN 0.267 nan 8.250 nan 0.000 0.426 216 S N 1.304 117.121 115.700 0.195 0.000 2.617 216 S HA 0.375 4.845 4.470 -0.000 0.000 0.283 216 S C -0.178 174.590 174.600 0.279 0.000 1.189 216 S CA -0.730 57.635 58.200 0.276 0.000 1.036 216 S CB 0.542 63.918 63.200 0.294 0.000 1.014 216 S HN 0.473 nan 8.310 nan 0.000 0.522 217 F N 4.694 124.772 119.950 0.213 0.000 2.602 217 F HA 0.178 4.705 4.527 -0.000 0.000 0.367 217 F C -1.467 174.430 175.800 0.161 0.000 1.126 217 F CA -1.405 56.719 58.000 0.207 0.000 1.321 217 F CB 0.771 39.855 39.000 0.140 0.000 1.094 217 F HN 0.353 nan 8.300 nan 0.000 0.594 218 P HA 0.022 nan 4.420 nan 0.000 0.256 218 P C -0.307 176.879 177.300 -0.191 0.000 1.384 218 P CA 0.621 63.152 63.100 -0.948 0.000 0.879 218 P CB 0.054 31.333 31.700 -0.701 0.000 1.403 219 E N -0.277 119.864 120.200 -0.099 0.000 2.465 219 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 219 E C 0.685 177.128 176.600 -0.262 0.000 1.028 219 E CA -0.000 56.304 56.400 -0.159 0.000 0.899 219 E CB 0.234 29.863 29.700 -0.118 0.000 1.032 219 E HN 0.335 nan 8.360 nan 0.000 0.468 220 T N -0.939 113.569 114.554 -0.077 0.000 2.689 220 T HA 0.184 4.534 4.350 -0.000 0.000 0.308 220 T C 0.431 174.844 174.700 -0.477 0.000 1.021 220 T CA -0.659 61.312 62.100 -0.216 0.000 0.973 220 T CB 0.979 70.090 68.868 0.406 0.000 1.113 220 T HN -0.205 nan 8.240 nan 0.000 0.522 221 Q N 1.151 120.699 119.800 -0.420 0.000 2.345 221 Q HA 0.468 4.808 4.340 -0.000 0.000 0.268 221 Q C -2.594 173.588 176.000 0.303 0.000 1.054 221 Q CA -2.471 53.157 55.803 -0.291 0.000 0.835 221 Q CB 1.927 30.475 28.738 -0.318 0.000 1.339 221 Q HN 0.523 nan 8.270 nan 0.000 0.447 222 P HA 0.226 nan 4.420 nan 0.000 0.274 222 P C -0.347 177.260 177.300 0.512 0.000 1.231 222 P CA -0.145 63.285 63.100 0.551 0.000 0.790 222 P CB 0.848 32.845 31.700 0.496 0.000 0.951 223 I N 3.285 124.037 120.570 0.303 0.000 2.312 223 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 223 I C 1.105 177.262 176.117 0.066 0.000 1.031 223 I CA -0.283 61.066 61.300 0.082 0.000 1.293 223 I CB 0.420 38.201 38.000 -0.365 0.000 1.403 223 I HN 0.104 nan 8.210 nan 0.000 0.484 224 R N 6.175 126.730 120.500 0.091 0.000 2.338 224 R HA 0.672 5.012 4.340 -0.000 0.000 0.317 224 R C -0.743 175.541 176.300 -0.028 0.000 0.968 224 R CA -0.588 55.501 56.100 -0.018 0.000 0.849 224 R CB 1.945 32.138 30.300 -0.178 0.000 1.128 224 R HN 0.541 nan 8.270 nan 0.000 0.448 225 V N -0.614 119.227 119.914 -0.121 0.000 3.167 225 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 225 V C -1.066 174.910 176.094 -0.197 0.000 1.207 225 V CA -1.166 61.017 62.300 -0.194 0.000 1.059 225 V CB 2.272 33.867 31.823 -0.381 0.000 1.079 225 V HN 0.802 nan 8.190 nan 0.000 0.446 226 K N 0.286 120.600 120.400 -0.145 0.000 2.395 226 K HA 0.580 4.900 4.320 -0.000 0.000 0.247 226 K C -0.756 175.865 176.600 0.035 0.000 0.973 226 K CA -0.950 55.328 56.287 -0.015 0.000 0.828 226 K CB 2.452 34.976 32.500 0.041 0.000 1.272 226 K HN 0.723 nan 8.250 nan 0.000 0.439 227 K N 0.395 120.945 120.400 0.251 0.000 2.491 227 K HA 0.012 4.332 4.320 -0.000 0.000 0.279 227 K C 0.503 177.195 176.600 0.155 0.000 1.026 227 K CA 1.774 58.244 56.287 0.305 0.000 1.070 227 K CB -0.208 32.460 32.500 0.280 0.000 0.887 227 K HN 0.928 nan 8.250 nan 0.000 0.481 228 G N 3.217 112.100 108.800 0.137 0.000 2.218 228 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 228 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 228 G C -0.163 174.773 174.900 0.060 0.000 0.994 228 G CA -0.069 45.083 45.100 0.087 0.000 0.637 228 G HN 0.693 nan 8.290 nan 0.000 0.505 229 D N 0.216 120.639 120.400 0.039 0.000 2.400 229 D HA 0.456 5.096 4.640 -0.000 0.000 0.238 229 D C 0.296 176.611 176.300 0.024 0.000 1.157 229 D CA 0.489 54.499 54.000 0.017 0.000 0.889 229 D CB 1.727 42.511 40.800 -0.027 0.000 1.199 229 D HN 0.207 nan 8.370 nan 0.000 0.436 230 V N 3.379 123.312 119.914 0.032 0.000 2.443 230 V HA 0.322 4.442 4.120 -0.000 0.000 0.293 230 V C 0.215 176.337 176.094 0.046 0.000 1.021 230 V CA -0.803 61.519 62.300 0.036 0.000 0.848 230 V CB 1.334 33.185 31.823 0.047 0.000 0.998 230 V HN 0.348 nan 8.190 nan 0.000 0.424 231 I N 1.939 122.528 120.570 0.030 0.000 2.525 231 I HA 0.738 4.908 4.170 -0.000 0.000 0.301 231 I C -0.204 175.958 176.117 0.075 0.000 0.992 231 I CA -0.775 60.571 61.300 0.077 0.000 1.162 231 I CB 1.511 39.523 38.000 0.020 0.000 1.332 231 I HN 0.584 nan 8.210 nan 0.000 0.458 232 R N 6.434 127.012 120.500 0.129 0.000 2.310 232 R HA 0.573 4.913 4.340 -0.000 0.000 0.324 232 R C -1.532 174.842 176.300 0.124 0.000 0.955 232 R CA -0.651 55.508 56.100 0.098 0.000 0.830 232 R CB 1.150 31.489 30.300 0.065 0.000 1.154 232 R HN 0.792 nan 8.270 nan 0.000 0.458 233 L N 5.994 127.257 121.223 0.066 0.000 2.259 233 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 233 L C 0.233 177.136 176.870 0.055 0.000 1.051 233 L CA -0.529 54.340 54.840 0.047 0.000 0.824 233 L CB 1.152 43.194 42.059 -0.028 0.000 1.206 233 L HN 0.482 nan 8.230 nan 0.000 0.429 234 R N 4.933 125.469 120.500 0.059 0.000 2.308 234 R HA 0.386 4.726 4.340 -0.000 0.000 0.325 234 R C -0.785 175.522 176.300 0.012 0.000 1.161 234 R CA -0.346 55.772 56.100 0.030 0.000 1.022 234 R CB 0.268 30.573 30.300 0.009 0.000 1.091 234 R HN 0.541 nan 8.270 nan 0.000 0.497 235 L N 5.046 126.278 121.223 0.016 0.000 2.290 235 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 235 L C 0.144 176.950 176.870 -0.107 0.000 1.078 235 L CA -0.290 54.537 54.840 -0.021 0.000 0.815 235 L CB 0.737 42.818 42.059 0.037 0.000 1.162 235 L HN 0.446 nan 8.230 nan 0.000 0.435 236 I N 2.347 122.779 120.570 -0.230 0.000 2.418 236 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 236 I C 0.712 176.502 176.117 -0.545 0.000 1.008 236 I CA -0.429 60.597 61.300 -0.456 0.000 1.104 236 I CB 1.873 39.523 38.000 -0.584 0.000 1.264 236 I HN 0.666 nan 8.210 nan 0.000 0.438 237 G N 4.414 112.901 108.800 -0.523 0.000 2.821 237 G HA2 0.347 4.307 3.960 -0.000 0.000 0.289 237 G HA3 0.347 4.307 3.960 -0.000 0.000 0.289 237 G C 0.774 175.283 174.900 -0.651 0.000 0.771 237 G CA -0.055 44.810 45.100 -0.393 0.000 1.908 237 G HN 0.842 nan 8.290 nan 0.000 0.539 238 A N 1.760 124.103 122.820 -0.795 0.000 2.178 238 A HA 0.528 4.848 4.320 -0.000 0.000 0.211 238 A C 1.560 178.792 177.584 -0.588 0.000 1.157 238 A CA 0.806 52.258 52.037 -0.974 0.000 0.780 238 A CB 0.200 18.404 19.000 -1.325 0.000 0.828 238 A HN 0.717 nan 8.150 nan 0.000 0.476 239 G N -1.193 107.376 108.800 -0.385 0.000 2.568 239 G HA2 0.354 4.314 3.960 -0.000 0.000 0.293 239 G HA3 0.354 4.314 3.960 -0.000 0.000 0.293 239 G C 0.041 174.861 174.900 -0.134 0.000 1.347 239 G CA 0.377 45.327 45.100 -0.250 0.000 1.039 239 G HN 0.131 nan 8.290 nan 0.000 0.523 240 D N -2.289 118.027 120.400 -0.140 0.000 2.346 240 D HA 0.083 4.723 4.640 -0.000 0.000 0.206 240 D C 0.632 176.941 176.300 0.014 0.000 1.001 240 D CA 0.275 54.242 54.000 -0.056 0.000 0.871 240 D CB 0.092 40.879 40.800 -0.022 0.000 0.943 240 D HN 0.419 nan 8.370 nan 0.000 0.518 241 H N -0.829 118.056 119.070 -0.309 0.000 2.525 241 H HA 0.388 4.944 4.556 -0.000 0.000 0.340 241 H C -0.342 174.734 175.328 -0.421 0.000 1.168 241 H CA -1.381 54.451 56.048 -0.360 0.000 1.247 241 H CB 1.808 31.320 29.762 -0.417 0.000 1.568 241 H HN -0.236 nan 8.280 nan 0.000 0.536 242 V N 2.917 122.713 119.914 -0.196 0.000 2.715 242 V HA 0.006 4.126 4.120 -0.000 0.000 0.299 242 V C 0.241 176.156 176.094 -0.299 0.000 1.054 242 V CA 0.121 62.315 62.300 -0.176 0.000 1.077 242 V CB 0.459 32.226 31.823 -0.094 0.000 0.972 242 V HN 0.688 nan 8.190 nan 0.000 0.484 243 H N 2.398 121.525 119.070 0.096 0.000 2.690 243 H HA 0.650 5.206 4.556 -0.000 0.000 0.368 243 H C -0.288 175.073 175.328 0.055 0.000 1.150 243 H CA -0.628 55.494 56.048 0.123 0.000 1.174 243 H CB 2.140 31.959 29.762 0.096 0.000 1.684 243 H HN 0.669 nan 8.280 nan 0.000 0.538 244 A N 4.263 127.181 122.820 0.163 0.000 2.644 244 A HA 0.300 4.620 4.320 -0.000 0.000 0.343 244 A C -0.199 177.441 177.584 0.094 0.000 1.324 244 A CA -0.624 51.460 52.037 0.078 0.000 0.846 244 A CB -0.384 18.634 19.000 0.031 0.000 1.128 244 A HN 0.411 nan 8.150 nan 0.000 0.484 245 I N 2.996 123.607 120.570 0.069 0.000 2.436 245 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 245 I C 0.193 176.337 176.117 0.046 0.000 1.083 245 I CA 0.222 61.549 61.300 0.045 0.000 1.372 245 I CB -0.122 37.893 38.000 0.025 0.000 1.408 245 I HN 0.664 nan 8.210 nan 0.000 0.516 246 H N 5.221 124.217 119.070 -0.123 0.000 2.505 246 H HA 0.526 5.082 4.556 -0.000 0.000 0.338 246 H C -0.930 174.364 175.328 -0.055 0.000 1.057 246 H CA -0.328 55.654 56.048 -0.110 0.000 1.202 246 H CB 1.282 30.977 29.762 -0.112 0.000 1.466 246 H HN 0.520 nan 8.280 nan 0.000 0.499 247 T N 5.609 119.921 114.554 -0.403 0.000 2.779 247 T HA 0.239 4.589 4.350 -0.000 0.000 0.280 247 T C -0.302 174.224 174.700 -0.290 0.000 0.987 247 T CA -0.667 61.273 62.100 -0.267 0.000 0.966 247 T CB 0.300 69.094 68.868 -0.124 0.000 0.933 247 T HN 0.617 nan 8.240 nan 0.000 0.442 248 H N 0.899 119.814 119.070 -0.258 0.000 2.615 248 H HA 0.354 4.910 4.556 -0.000 0.000 0.363 248 H C 1.493 176.707 175.328 -0.189 0.000 1.148 248 H CA 0.382 56.392 56.048 -0.063 0.000 1.401 248 H CB 0.808 30.739 29.762 0.281 0.000 1.461 248 H HN 1.027 nan 8.280 nan 0.000 0.588 249 G N 1.591 110.182 108.800 -0.349 0.000 2.189 249 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 249 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 249 G C 0.018 174.203 174.900 -1.191 0.000 0.975 249 G CA 0.373 44.749 45.100 -1.206 0.000 0.644 249 G HN 0.799 nan 8.290 nan 0.000 0.537 250 H N -1.352 117.457 119.070 -0.435 0.000 2.985 250 H HA 0.484 5.040 4.556 -0.000 0.000 0.360 250 H C -0.362 174.866 175.328 -0.166 0.000 1.221 250 H CA -0.880 54.998 56.048 -0.282 0.000 1.121 250 H CB 1.588 31.200 29.762 -0.250 0.000 1.854 250 H HN 0.099 nan 8.280 nan 0.000 0.551 251 I N 1.657 122.230 120.570 0.006 0.000 2.312 251 I HA 0.057 4.227 4.170 -0.000 0.000 0.291 251 I C 0.315 176.438 176.117 0.010 0.000 1.031 251 I CA -0.103 61.193 61.300 -0.005 0.000 1.293 251 I CB 0.906 38.898 38.000 -0.014 0.000 1.403 251 I HN 0.268 nan 8.210 nan 0.000 0.484 252 S N 6.364 122.064 115.700 0.000 0.000 2.481 252 S HA 0.181 4.651 4.470 -0.000 0.000 0.276 252 S C -0.127 174.474 174.600 0.003 0.000 1.247 252 S CA -0.537 57.661 58.200 -0.003 0.000 1.053 252 S CB 0.346 63.540 63.200 -0.011 0.000 0.925 252 S HN 0.488 nan 8.310 nan 0.000 0.491 253 Q N 2.800 122.610 119.800 0.017 0.000 2.431 253 Q HA 0.350 4.690 4.340 -0.000 0.000 0.249 253 Q C -0.688 175.341 176.000 0.049 0.000 1.025 253 Q CA -0.166 55.653 55.803 0.027 0.000 0.835 253 Q CB 0.796 29.556 28.738 0.036 0.000 1.207 253 Q HN 0.634 nan 8.270 nan 0.000 0.490 254 I N 1.798 122.389 120.570 0.034 0.000 2.406 254 I HA 0.042 4.212 4.170 -0.000 0.000 0.293 254 I C 0.881 177.056 176.117 0.096 0.000 1.101 254 I CA 0.120 61.462 61.300 0.069 0.000 1.334 254 I CB 0.633 38.633 38.000 0.001 0.000 1.421 254 I HN 0.693 nan 8.210 nan 0.000 0.513 255 A N 6.577 129.492 122.820 0.158 0.000 2.108 255 A HA 0.399 4.719 4.320 -0.000 0.000 0.206 255 A C 0.385 177.889 177.584 -0.134 0.000 1.212 255 A CA 0.401 52.466 52.037 0.046 0.000 0.843 255 A CB 0.356 19.438 19.000 0.136 0.000 0.902 255 A HN 0.532 nan 8.150 nan 0.000 0.477 256 F N -0.472 119.563 119.950 0.142 0.000 2.578 256 F HA 0.516 5.042 4.527 -0.000 0.000 0.311 256 F C -0.154 175.735 175.800 0.149 0.000 1.094 256 F CA -0.813 57.267 58.000 0.134 0.000 0.923 256 F CB 2.058 41.110 39.000 0.088 0.000 1.230 256 F HN -0.078 nan 8.300 nan 0.000 0.450 257 K N 2.103 122.659 120.400 0.261 0.000 2.376 257 K HA 0.333 4.653 4.320 -0.000 0.000 0.257 257 K C -0.988 175.673 176.600 0.101 0.000 0.939 257 K CA -0.479 55.808 56.287 -0.001 0.000 0.809 257 K CB 1.101 33.596 32.500 -0.010 0.000 1.121 257 K HN 0.680 nan 8.250 nan 0.000 0.425 258 D N 3.487 123.876 120.400 -0.018 0.000 2.751 258 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 258 D C 0.757 177.185 176.300 0.213 0.000 1.149 258 D CA 1.906 55.987 54.000 0.134 0.000 0.682 258 D CB -1.279 39.656 40.800 0.224 0.000 1.068 258 D HN 1.075 nan 8.370 nan 0.000 0.429 259 G N -1.562 107.320 108.800 0.136 0.000 2.284 259 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.247 259 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.247 259 G C 0.261 175.221 174.900 0.099 0.000 1.012 259 G CA 0.144 45.263 45.100 0.031 0.000 0.618 259 G HN 0.402 nan 8.290 nan 0.000 0.521 260 F N 3.726 123.827 119.950 0.251 0.000 2.410 260 F HA 0.484 5.011 4.527 0.000 0.000 0.348 260 F C -1.388 174.517 175.800 0.176 0.000 1.106 260 F CA -2.090 56.042 58.000 0.220 0.000 1.163 260 F CB 1.315 40.383 39.000 0.113 0.000 1.129 260 F HN -0.124 nan 8.300 nan 0.000 0.516 261 P HA 0.068 nan 4.420 nan 0.000 0.271 261 P C -0.435 176.764 177.300 -0.169 0.000 1.220 261 P CA 0.048 62.873 63.100 -0.458 0.000 0.768 261 P CB 0.766 32.199 31.700 -0.445 0.000 0.848 262 L N 2.747 123.846 121.223 -0.207 0.000 2.452 262 L HA 0.032 4.372 4.340 -0.000 0.000 0.267 262 L C 1.831 178.650 176.870 -0.086 0.000 1.188 262 L CA -0.012 54.784 54.840 -0.074 0.000 0.821 262 L CB -0.157 41.883 42.059 -0.031 0.000 1.102 262 L HN 0.318 nan 8.230 nan 0.000 0.470 263 D N 0.502 120.879 120.400 -0.039 0.000 2.126 263 D HA -0.113 4.527 4.640 -0.000 0.000 0.190 263 D C 0.263 176.538 176.300 -0.041 0.000 1.001 263 D CA 1.765 55.745 54.000 -0.032 0.000 0.841 263 D CB 0.249 41.040 40.800 -0.015 0.000 0.949 263 D HN 0.259 nan 8.370 nan 0.000 0.446 264 K N -0.297 120.080 120.400 -0.037 0.000 2.468 264 K HA 0.352 4.672 4.320 -0.000 0.000 0.252 264 K C -2.702 173.878 176.600 -0.035 0.000 0.932 264 K CA -1.842 54.424 56.287 -0.035 0.000 0.794 264 K CB 2.251 34.739 32.500 -0.020 0.000 1.241 264 K HN -0.162 nan 8.250 nan 0.000 0.428 265 P HA 0.097 nan 4.420 nan 0.000 0.266 265 P C -0.434 176.861 177.300 -0.008 0.000 1.195 265 P CA 0.140 63.229 63.100 -0.018 0.000 0.768 265 P CB 0.380 32.077 31.700 -0.004 0.000 0.838 266 I N 3.016 123.585 120.570 -0.002 0.000 2.342 266 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 266 I C 0.829 176.937 176.117 -0.015 0.000 1.010 266 I CA -0.463 60.830 61.300 -0.011 0.000 1.308 266 I CB 0.648 38.638 38.000 -0.017 0.000 1.400 266 I HN 0.144 nan 8.210 nan 0.000 0.488 267 K N 4.448 124.838 120.400 -0.017 0.000 2.174 267 K HA 0.740 5.060 4.320 -0.000 0.000 0.275 267 K C 0.259 176.843 176.600 -0.026 0.000 1.015 267 K CA -0.324 55.952 56.287 -0.017 0.000 0.933 267 K CB 1.557 34.047 32.500 -0.015 0.000 1.025 267 K HN 0.860 nan 8.250 nan 0.000 0.463 268 G N 0.855 109.641 108.800 -0.024 0.000 2.364 268 G HA2 0.106 4.066 3.960 -0.000 0.000 0.286 268 G HA3 0.106 4.066 3.960 -0.000 0.000 0.286 268 G C -1.265 173.630 174.900 -0.007 0.000 1.241 268 G CA -0.391 44.692 45.100 -0.027 0.000 0.887 268 G HN 0.641 nan 8.290 nan 0.000 0.484 269 D N -2.109 118.298 120.400 0.013 0.000 2.490 269 D HA 0.272 4.912 4.640 -0.000 0.000 0.246 269 D C 0.293 176.707 176.300 0.190 0.000 1.196 269 D CA 0.361 54.417 54.000 0.094 0.000 0.812 269 D CB 1.038 41.931 40.800 0.155 0.000 1.191 269 D HN 0.432 nan 8.370 nan 0.000 0.531 270 T N 0.544 115.131 114.554 0.055 0.000 2.881 270 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 270 T C -0.925 173.741 174.700 -0.055 0.000 0.990 270 T CA -0.596 61.515 62.100 0.019 0.000 0.976 270 T CB 2.351 71.164 68.868 -0.092 0.000 0.970 270 T HN -0.112 nan 8.240 nan 0.000 0.438 271 V N 4.410 124.288 119.914 -0.060 0.000 2.328 271 V HA 0.381 4.501 4.120 -0.000 0.000 0.278 271 V C -0.162 175.861 176.094 -0.118 0.000 1.021 271 V CA -0.812 61.402 62.300 -0.143 0.000 0.838 271 V CB 1.160 32.891 31.823 -0.154 0.000 0.999 271 V HN 0.699 nan 8.190 nan 0.000 0.447 272 L N 6.735 127.870 121.223 -0.147 0.000 2.315 272 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 272 L C -0.375 176.467 176.870 -0.047 0.000 1.089 272 L CA 0.525 55.320 54.840 -0.074 0.000 0.833 272 L CB 0.603 42.621 42.059 -0.068 0.000 1.170 272 L HN 0.664 nan 8.230 nan 0.000 0.442 273 I N 4.568 125.178 120.570 0.066 0.000 2.466 273 I HA 0.671 4.841 4.170 -0.000 0.000 0.289 273 I C 0.144 176.352 176.117 0.152 0.000 1.026 273 I CA -0.359 61.060 61.300 0.198 0.000 1.078 273 I CB 1.445 39.593 38.000 0.248 0.000 1.249 273 I HN 0.663 nan 8.210 nan 0.000 0.429 274 G N 6.202 115.088 108.800 0.143 0.000 2.491 274 G HA2 0.582 4.542 3.960 -0.000 0.000 0.327 274 G HA3 0.582 4.542 3.960 -0.000 0.000 0.327 274 G C -2.940 171.987 174.900 0.045 0.000 1.189 274 G CA -1.643 43.500 45.100 0.072 0.000 0.956 274 G HN 0.384 nan 8.290 nan 0.000 0.491 275 P HA 0.171 nan 4.420 nan 0.000 0.262 275 P C 1.020 178.354 177.300 0.056 0.000 1.182 275 P CA 1.697 64.799 63.100 0.004 0.000 0.761 275 P CB 0.984 32.694 31.700 0.017 0.000 0.795 276 G N 2.005 110.826 108.800 0.035 0.000 2.268 276 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.240 276 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.240 276 G C 0.132 175.056 174.900 0.040 0.000 1.010 276 G CA -0.268 44.954 45.100 0.203 0.000 0.618 276 G HN 0.553 nan 8.290 nan 0.000 0.516 277 E N 0.472 120.657 120.200 -0.025 0.000 2.390 277 E HA 0.588 4.938 4.350 -0.000 0.000 0.261 277 E C 0.202 176.669 176.600 -0.221 0.000 1.076 277 E CA -0.064 56.281 56.400 -0.091 0.000 0.905 277 E CB 0.520 30.194 29.700 -0.043 0.000 0.984 277 E HN 0.302 nan 8.360 nan 0.000 0.427 278 R N 1.252 121.585 120.500 -0.278 0.000 2.628 278 R HA 0.407 4.747 4.340 -0.000 0.000 0.288 278 R C -1.526 174.555 176.300 -0.365 0.000 0.980 278 R CA -0.552 55.404 56.100 -0.240 0.000 0.891 278 R CB 1.030 31.241 30.300 -0.148 0.000 1.188 278 R HN 0.420 nan 8.270 nan 0.000 0.450 279 Y N 0.361 120.673 120.300 0.021 0.000 2.391 279 Y HA 0.340 4.890 4.550 0.000 0.000 0.341 279 Y C -0.621 175.320 175.900 0.068 0.000 0.965 279 Y CA -1.063 57.080 58.100 0.070 0.000 1.067 279 Y CB 2.078 40.570 38.460 0.053 0.000 1.199 279 Y HN 0.486 nan 8.280 nan 0.000 0.450 280 D N 2.502 123.071 120.400 0.281 0.000 2.317 280 D HA 0.433 5.073 4.640 -0.000 0.000 0.234 280 D C -0.932 175.509 176.300 0.235 0.000 1.112 280 D CA -0.119 54.004 54.000 0.205 0.000 0.840 280 D CB 1.503 42.386 40.800 0.139 0.000 1.078 280 D HN 0.124 nan 8.370 nan 0.000 0.486 281 V N 3.622 123.624 119.914 0.146 0.000 2.370 281 V HA 0.379 4.499 4.120 -0.000 0.000 0.283 281 V C 0.203 176.347 176.094 0.082 0.000 1.023 281 V CA -0.764 61.598 62.300 0.103 0.000 0.857 281 V CB 1.213 33.065 31.823 0.048 0.000 0.985 281 V HN 0.380 nan 8.190 nan 0.000 0.443 282 I N 6.052 126.675 120.570 0.089 0.000 2.359 282 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 282 I C -0.414 175.723 176.117 0.033 0.000 0.987 282 I CA 0.111 61.454 61.300 0.071 0.000 1.225 282 I CB 1.433 39.495 38.000 0.104 0.000 1.366 282 I HN 0.417 nan 8.210 nan 0.000 0.466 283 L N 6.604 127.831 121.223 0.005 0.000 2.376 283 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 283 L C -0.608 176.261 176.870 -0.001 0.000 0.987 283 L CA -0.725 54.102 54.840 -0.020 0.000 0.828 283 L CB 1.385 43.376 42.059 -0.114 0.000 1.249 283 L HN 0.446 nan 8.230 nan 0.000 0.409 284 N N 4.358 123.085 118.700 0.046 0.000 2.430 284 N HA 0.260 5.000 4.740 -0.000 0.000 0.265 284 N C -0.378 175.217 175.510 0.141 0.000 1.100 284 N CA -0.263 52.831 53.050 0.073 0.000 0.961 284 N CB 1.323 39.852 38.487 0.070 0.000 1.075 284 N HN 0.460 nan 8.380 nan 0.000 0.478 285 M N 2.440 122.112 119.600 0.120 0.000 3.213 285 M HA 0.046 4.526 4.480 -0.000 0.000 0.275 285 M C 0.285 176.808 176.300 0.372 0.000 1.424 285 M CA -0.212 55.228 55.300 0.235 0.000 1.561 285 M CB -0.883 31.701 32.600 -0.028 0.000 1.109 285 M HN 0.384 nan 8.290 nan 0.000 0.552 286 D N -0.207 120.392 120.400 0.331 0.000 2.462 286 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 286 D C 0.049 176.399 176.300 0.084 0.000 1.173 286 D CA -0.134 53.976 54.000 0.184 0.000 0.831 286 D CB 0.045 40.898 40.800 0.087 0.000 1.001 286 D HN 0.500 nan 8.370 nan 0.000 0.499 287 N N 0.719 119.455 118.700 0.059 0.000 2.722 287 N HA 0.199 4.939 4.740 -0.000 0.000 0.242 287 N C -2.944 172.273 175.510 -0.487 0.000 1.398 287 N CA -1.351 51.578 53.050 -0.203 0.000 0.755 287 N CB 1.198 39.416 38.487 -0.449 0.000 1.268 287 N HN -0.245 nan 8.380 nan 0.000 0.522 288 P HA 0.167 nan 4.420 nan 0.000 0.261 288 P C 0.078 177.167 177.300 -0.351 0.000 1.183 288 P CA 0.567 63.111 63.100 -0.926 0.000 0.761 288 P CB 1.031 32.562 31.700 -0.283 0.000 0.785 289 G N 2.034 110.640 108.800 -0.323 0.000 2.321 289 G HA2 0.389 4.349 3.960 -0.000 0.000 0.296 289 G HA3 0.389 4.349 3.960 -0.000 0.000 0.296 289 G C -2.105 172.431 174.900 -0.607 0.000 1.287 289 G CA -0.778 43.995 45.100 -0.544 0.000 0.846 289 G HN 0.369 nan 8.290 nan 0.000 0.508 290 L N -0.082 120.589 121.223 -0.919 0.000 2.305 290 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 290 L C -1.272 175.197 176.870 -0.669 0.000 1.013 290 L CA -0.436 54.048 54.840 -0.593 0.000 0.819 290 L CB 1.579 43.298 42.059 -0.567 0.000 1.227 290 L HN 0.571 nan 8.230 nan 0.000 0.417 291 W N 3.728 125.066 121.300 0.064 0.000 2.781 291 W HA 0.522 5.182 4.660 0.000 0.000 0.333 291 W C -0.291 176.202 176.519 -0.044 0.000 1.047 291 W CA -0.841 56.538 57.345 0.057 0.000 1.236 291 W CB 1.691 31.275 29.460 0.206 0.000 1.394 291 W HN 0.168 nan 8.180 nan 0.000 0.466 292 M N 4.287 123.867 119.600 -0.034 0.000 2.238 292 M HA 0.326 4.806 4.480 -0.000 0.000 0.347 292 M C -0.375 175.892 176.300 -0.055 0.000 1.173 292 M CA -0.277 54.905 55.300 -0.196 0.000 1.147 292 M CB 0.046 32.322 32.600 -0.541 0.000 1.547 292 M HN 0.370 nan 8.290 nan 0.000 0.455 293 I N 3.706 124.290 120.570 0.024 0.000 2.418 293 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 293 I C -0.622 175.555 176.117 0.101 0.000 1.008 293 I CA -0.565 60.747 61.300 0.019 0.000 1.104 293 I CB 1.300 39.303 38.000 0.004 0.000 1.264 293 I HN 0.833 nan 8.210 nan 0.000 0.438 294 H N 2.189 121.267 119.070 0.014 0.000 3.014 294 H HA 0.397 4.953 4.556 0.000 0.000 0.337 294 H C -1.402 173.990 175.328 0.106 0.000 1.320 294 H CA -1.080 54.986 56.048 0.031 0.000 1.128 294 H CB 1.079 30.810 29.762 -0.052 0.000 1.862 294 H HN 0.317 nan 8.280 nan 0.000 0.536 295 D N 0.159 120.670 120.400 0.185 0.000 2.417 295 D HA -0.038 4.602 4.640 -0.000 0.000 0.250 295 D C 0.449 176.883 176.300 0.223 0.000 1.166 295 D CA 0.341 54.456 54.000 0.192 0.000 0.881 295 D CB 0.457 41.425 40.800 0.280 0.000 1.164 295 D HN 0.708 nan 8.370 nan 0.000 0.467 296 H N 3.179 122.286 119.070 0.063 0.000 2.551 296 H HA 0.015 4.571 4.556 -0.000 0.000 0.266 296 H C 0.250 175.578 175.328 -0.000 0.000 0.977 296 H CA 0.168 56.256 56.048 0.066 0.000 1.163 296 H CB 0.385 30.119 29.762 -0.047 0.000 1.381 296 H HN 0.202 nan 8.280 nan 0.000 0.581 297 V N 2.019 121.964 119.914 0.052 0.000 2.397 297 V HA 0.022 4.142 4.120 -0.000 0.000 0.262 297 V C 0.673 176.661 176.094 -0.176 0.000 1.047 297 V CA -0.284 61.925 62.300 -0.151 0.000 1.003 297 V CB 0.632 32.208 31.823 -0.411 0.000 1.037 297 V HN 0.116 nan 8.190 nan 0.000 0.480 298 D N 4.058 124.394 120.400 -0.108 0.000 2.218 298 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 298 D C 2.114 178.357 176.300 -0.093 0.000 0.976 298 D CA 1.970 55.919 54.000 -0.083 0.000 0.853 298 D CB -0.056 40.707 40.800 -0.061 0.000 0.939 298 D HN 0.917 nan 8.370 nan 0.000 0.481 299 T N -2.657 111.806 114.554 -0.152 0.000 3.163 299 T HA -0.071 4.279 4.350 -0.000 0.000 0.260 299 T C 1.281 175.876 174.700 -0.175 0.000 1.156 299 T CA 0.653 62.690 62.100 -0.105 0.000 1.072 299 T CB -0.549 68.282 68.868 -0.062 0.000 0.937 299 T HN 0.406 nan 8.240 nan 0.000 0.528 300 H N 0.880 119.734 119.070 -0.360 0.000 2.529 300 H HA 0.182 4.738 4.556 -0.000 0.000 0.277 300 H C 1.429 176.677 175.328 -0.134 0.000 1.004 300 H CA 0.522 56.210 56.048 -0.600 0.000 1.167 300 H CB 0.461 30.008 29.762 -0.359 0.000 1.445 300 H HN 0.521 nan 8.280 nan 0.000 0.554 301 T N -1.034 113.554 114.554 0.057 0.000 3.248 301 T HA 0.088 4.438 4.350 -0.000 0.000 0.271 301 T C 0.570 175.327 174.700 0.095 0.000 1.005 301 T CA -0.519 61.627 62.100 0.077 0.000 0.902 301 T CB -0.149 68.709 68.868 -0.018 0.000 1.102 301 T HN 0.160 nan 8.240 nan 0.000 0.548 302 T N -0.023 114.623 114.554 0.153 0.000 2.887 302 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 302 T C -0.858 173.923 174.700 0.134 0.000 1.021 302 T CA -1.005 61.173 62.100 0.130 0.000 1.000 302 T CB 1.494 70.420 68.868 0.098 0.000 1.034 302 T HN 0.022 nan 8.240 nan 0.000 0.467 303 N N 1.438 120.160 118.700 0.037 0.000 2.558 303 N HA 0.516 5.256 4.740 -0.000 0.000 0.242 303 N C 1.143 176.473 175.510 -0.300 0.000 0.979 303 N CA 0.562 53.538 53.050 -0.124 0.000 0.931 303 N CB 0.937 39.498 38.487 0.123 0.000 1.122 303 N HN 1.209 nan 8.380 nan 0.000 0.508 304 G N 3.360 111.741 108.800 -0.699 0.000 2.596 304 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.304 304 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.304 304 G C 0.375 175.215 174.900 -0.101 0.000 1.189 304 G CA 0.855 45.744 45.100 -0.351 0.000 0.986 304 G HN 0.608 nan 8.290 nan 0.000 0.548 305 D N 1.278 121.660 120.400 -0.030 0.000 2.328 305 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 305 D C 0.711 177.020 176.300 0.015 0.000 1.072 305 D CA 0.469 54.473 54.000 0.007 0.000 0.850 305 D CB 0.135 40.945 40.800 0.017 0.000 0.922 305 D HN 0.493 nan 8.370 nan 0.000 0.516 306 K N 1.834 122.243 120.400 0.014 0.000 2.159 306 K HA 0.431 4.751 4.320 -0.000 0.000 0.266 306 K C -2.361 174.263 176.600 0.040 0.000 0.975 306 K CA -1.928 54.377 56.287 0.031 0.000 0.865 306 K CB 1.679 34.205 32.500 0.044 0.000 1.087 306 K HN -0.007 nan 8.250 nan 0.000 0.446 307 P HA 0.145 nan 4.420 nan 0.000 0.277 307 P C -0.973 176.359 177.300 0.052 0.000 1.271 307 P CA -0.159 62.960 63.100 0.031 0.000 0.795 307 P CB 0.365 32.070 31.700 0.009 0.000 1.101 308 D N -2.252 118.167 120.400 0.032 0.000 2.739 308 D HA -0.101 4.539 4.640 -0.000 0.000 0.240 308 D C 0.571 177.005 176.300 0.223 0.000 1.114 308 D CA 1.547 55.581 54.000 0.056 0.000 0.695 308 D CB -1.814 39.033 40.800 0.078 0.000 1.078 308 D HN 0.700 nan 8.370 nan 0.000 0.434 309 G N -1.740 107.176 108.800 0.193 0.000 3.085 309 G HA2 0.839 4.799 3.960 -0.000 0.000 0.264 309 G HA3 0.839 4.799 3.960 -0.000 0.000 0.264 309 G C 0.653 175.728 174.900 0.290 0.000 1.206 309 G CA 0.576 45.865 45.100 0.314 0.000 0.809 309 G HN 0.946 nan 8.290 nan 0.000 0.592 310 G N -0.562 108.443 108.800 0.341 0.000 2.547 310 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.271 310 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.271 310 G C 0.153 175.261 174.900 0.347 0.000 1.209 310 G CA 0.189 45.515 45.100 0.376 0.000 0.959 310 G HN 1.089 nan 8.290 nan 0.000 0.563 311 I N 1.408 122.158 120.570 0.300 0.000 2.293 311 I HA 0.530 4.700 4.170 -0.000 0.000 0.299 311 I C 0.584 176.830 176.117 0.216 0.000 1.153 311 I CA 0.512 61.965 61.300 0.255 0.000 1.302 311 I CB 0.124 38.240 38.000 0.194 0.000 1.460 311 I HN 0.634 nan 8.210 nan 0.000 0.552 312 M N 5.774 125.517 119.600 0.238 0.000 2.389 312 M HA 0.390 4.870 4.480 -0.000 0.000 0.291 312 M C -1.111 175.347 176.300 0.263 0.000 1.128 312 M CA -0.069 55.296 55.300 0.109 0.000 0.942 312 M CB 2.159 34.624 32.600 -0.226 0.000 1.783 312 M HN 0.364 nan 8.290 nan 0.000 0.501 313 T N 1.009 115.694 114.554 0.219 0.000 2.618 313 T HA 0.877 5.227 4.350 -0.000 0.000 0.293 313 T C -1.369 173.460 174.700 0.215 0.000 1.093 313 T CA 0.295 62.639 62.100 0.408 0.000 1.061 313 T CB 1.774 71.002 68.868 0.600 0.000 1.498 313 T HN 0.957 nan 8.240 nan 0.000 0.494 314 T N -0.254 114.529 114.554 0.382 0.000 2.896 314 T HA 0.750 5.100 4.350 -0.000 0.000 0.297 314 T C -0.923 173.952 174.700 0.291 0.000 1.108 314 T CA -0.759 61.513 62.100 0.287 0.000 1.004 314 T CB 0.932 70.001 68.868 0.334 0.000 1.159 314 T HN 0.541 nan 8.240 nan 0.000 0.499 315 I N 1.798 122.513 120.570 0.243 0.000 2.321 315 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 315 I C 0.081 176.366 176.117 0.279 0.000 0.998 315 I CA -0.623 60.803 61.300 0.210 0.000 1.227 315 I CB 1.272 39.384 38.000 0.187 0.000 1.368 315 I HN 0.665 nan 8.210 nan 0.000 0.466 316 E N 6.212 126.533 120.200 0.202 0.000 2.113 316 E HA 0.330 4.680 4.350 -0.000 0.000 0.273 316 E C -1.406 175.292 176.600 0.163 0.000 0.924 316 E CA -0.626 55.883 56.400 0.181 0.000 0.764 316 E CB 1.480 31.274 29.700 0.156 0.000 1.104 316 E HN 0.406 nan 8.360 nan 0.000 0.406 317 Y N 1.998 122.354 120.300 0.093 0.000 2.304 317 Y HA -0.014 4.536 4.550 -0.000 0.000 0.328 317 Y C 1.821 177.752 175.900 0.052 0.000 1.123 317 Y CA -0.176 57.982 58.100 0.096 0.000 1.218 317 Y CB 0.946 39.492 38.460 0.142 0.000 1.207 317 Y HN 0.627 nan 8.280 nan 0.000 0.495 318 E N 0.358 120.655 120.200 0.162 0.000 2.265 318 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 318 E C 0.825 177.493 176.600 0.114 0.000 0.996 318 E CA 1.529 57.989 56.400 0.100 0.000 0.832 318 E CB -0.008 29.723 29.700 0.051 0.000 0.756 318 E HN 0.733 nan 8.360 nan 0.000 0.491 319 E N 0.864 121.163 120.200 0.165 0.000 2.118 319 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 319 E C 2.211 178.866 176.600 0.091 0.000 0.992 319 E CA 1.831 58.305 56.400 0.123 0.000 0.804 319 E CB -0.001 29.783 29.700 0.140 0.000 0.741 319 E HN 0.469 nan 8.360 nan 0.000 0.458 320 V N -3.838 116.140 119.914 0.105 0.000 3.471 320 V HA 0.396 4.516 4.120 -0.000 0.000 0.258 320 V C 1.113 177.301 176.094 0.157 0.000 1.192 320 V CA 0.301 62.660 62.300 0.098 0.000 1.116 320 V CB -0.666 31.173 31.823 0.026 0.000 0.792 320 V HN 0.224 nan 8.190 nan 0.000 0.459 321 G N 1.780 110.646 108.800 0.111 0.000 2.877 321 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.279 321 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.279 321 G C 0.140 175.113 174.900 0.121 0.000 1.431 321 G CA 0.240 45.382 45.100 0.070 0.000 0.883 321 G HN 1.475 nan 8.290 nan 0.000 0.547 322 I N -3.757 116.859 120.570 0.077 0.000 4.154 322 I HA 0.391 4.561 4.170 -0.000 0.000 0.334 322 I C 0.538 176.736 176.117 0.136 0.000 1.371 322 I CA 0.229 61.649 61.300 0.200 0.000 1.110 322 I CB 0.856 39.052 38.000 0.326 0.000 1.085 322 I HN 0.264 nan 8.210 nan 0.000 0.398 323 D N 3.090 123.385 120.400 -0.175 0.000 2.608 323 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 323 D C -0.478 175.487 176.300 -0.557 0.000 1.123 323 D CA 0.298 54.143 54.000 -0.258 0.000 1.030 323 D CB -0.155 40.515 40.800 -0.217 0.000 1.093 323 D HN 0.385 nan 8.370 nan 0.000 0.497 324 H N 1.943 120.901 119.070 -0.187 0.000 2.589 324 H HA 0.202 4.758 4.556 0.000 0.000 0.351 324 H C -1.623 173.424 175.328 -0.469 0.000 1.074 324 H CA -1.603 54.153 56.048 -0.486 0.000 1.203 324 H CB 2.134 31.351 29.762 -0.909 0.000 1.558 324 H HN 0.112 nan 8.280 nan 0.000 0.522 325 P HA -0.155 nan 4.420 nan 0.000 0.219 325 P C 1.270 178.544 177.300 -0.044 0.000 1.146 325 P CA 1.216 64.242 63.100 -0.123 0.000 0.808 325 P CB -0.130 31.546 31.700 -0.039 0.000 0.779 326 F N -2.723 117.305 119.950 0.130 0.000 2.615 326 F HA 0.172 4.699 4.527 -0.000 0.000 0.297 326 F C 1.295 177.185 175.800 0.149 0.000 1.124 326 F CA -0.943 57.118 58.000 0.102 0.000 1.451 326 F CB -1.500 37.537 39.000 0.061 0.000 1.103 326 F HN -0.238 nan 8.300 nan 0.000 0.569 327 Y N 1.695 121.999 120.300 0.006 0.000 2.480 327 Y HA 0.197 4.747 4.550 -0.000 0.000 0.341 327 Y C 1.612 177.574 175.900 0.104 0.000 1.031 327 Y CA -0.712 57.457 58.100 0.114 0.000 1.295 327 Y CB 1.334 39.827 38.460 0.055 0.000 1.162 327 Y HN -0.022 nan 8.280 nan 0.000 0.523 328 V N 8.329 128.106 119.914 -0.228 0.000 2.370 328 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 328 V C 0.803 176.696 176.094 -0.336 0.000 1.068 328 V CA 1.933 64.055 62.300 -0.297 0.000 1.061 328 V CB -0.290 31.352 31.823 -0.302 0.000 0.656 328 V HN 0.887 nan 8.190 nan 0.000 0.455 329 W N 1.020 121.707 121.300 -1.022 0.000 3.015 329 W HA 0.322 4.982 4.660 -0.000 0.000 0.429 329 W C 1.940 178.247 176.519 -0.353 0.000 0.976 329 W CA -0.350 56.605 57.345 -0.649 0.000 2.086 329 W CB -0.510 28.659 29.460 -0.485 0.000 1.125 329 W HN 0.479 nan 8.180 nan 0.000 0.721 330 K N -0.440 119.943 120.400 -0.028 0.000 2.152 330 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 330 K C 0.257 176.913 176.600 0.094 0.000 1.048 330 K CA 1.636 58.025 56.287 0.169 0.000 0.933 330 K CB -0.019 32.558 32.500 0.128 0.000 0.721 330 K HN -0.072 nan 8.250 nan 0.000 0.447 331 D N 0.726 121.155 120.400 0.047 0.000 2.538 331 D HA 0.078 4.718 4.640 -0.000 0.000 0.231 331 D C -0.475 175.818 176.300 -0.012 0.000 1.229 331 D CA -0.083 53.928 54.000 0.018 0.000 0.828 331 D CB 0.486 41.289 40.800 0.005 0.000 1.035 331 D HN 0.104 nan 8.370 nan 0.000 0.495 332 K N 1.818 122.202 120.400 -0.026 0.000 2.368 332 K HA 0.054 4.374 4.320 -0.000 0.000 0.282 332 K C 0.301 176.838 176.600 -0.104 0.000 1.035 332 K CA -0.228 55.972 56.287 -0.146 0.000 0.973 332 K CB 0.918 33.193 32.500 -0.376 0.000 0.957 332 K HN -0.259 nan 8.250 nan 0.000 0.474 333 K N 4.750 125.073 120.400 -0.127 0.000 2.338 333 K HA 0.059 4.379 4.320 -0.000 0.000 0.290 333 K C -0.295 176.248 176.600 -0.094 0.000 1.069 333 K CA -0.181 56.057 56.287 -0.082 0.000 0.941 333 K CB -0.210 32.232 32.500 -0.098 0.000 1.023 333 K HN 0.443 nan 8.250 nan 0.000 0.477 334 F N 3.809 123.661 119.950 -0.163 0.000 2.456 334 F HA 0.100 4.627 4.527 -0.000 0.000 0.358 334 F C -0.076 175.639 175.800 -0.141 0.000 1.095 334 F CA -0.451 57.451 58.000 -0.164 0.000 1.216 334 F CB 0.711 39.660 39.000 -0.086 0.000 1.125 334 F HN 0.092 nan 8.300 nan 0.000 0.549 335 V N 8.207 127.569 119.914 -0.920 0.000 2.313 335 V HA 0.286 4.406 4.120 -0.000 0.000 0.278 335 V C -2.082 173.397 176.094 -1.024 0.000 1.017 335 V CA -1.872 59.979 62.300 -0.749 0.000 0.823 335 V CB 0.919 32.447 31.823 -0.492 0.000 1.010 335 V HN 0.654 nan 8.190 nan 0.000 0.443 336 P HA 0.218 nan 4.420 nan 0.000 0.269 336 P C 0.282 177.430 177.300 -0.253 0.000 1.215 336 P CA 0.289 63.163 63.100 -0.377 0.000 0.780 336 P CB 0.374 32.025 31.700 -0.083 0.000 0.898 337 D N -0.375 119.954 120.400 -0.118 0.000 3.070 337 D HA -0.234 4.406 4.640 -0.000 0.000 0.210 337 D C 0.313 176.444 176.300 -0.283 0.000 1.103 337 D CA 0.550 54.466 54.000 -0.139 0.000 0.980 337 D CB -1.901 38.798 40.800 -0.167 0.000 1.100 337 D HN 0.386 nan 8.370 nan 0.000 0.423 338 F N -0.330 119.384 119.950 -0.394 0.000 2.365 338 F HA -0.029 4.498 4.527 0.000 0.000 0.300 338 F C 1.012 176.587 175.800 -0.375 0.000 1.090 338 F CA 1.030 58.728 58.000 -0.503 0.000 1.408 338 F CB 0.052 38.702 39.000 -0.585 0.000 1.060 338 F HN 0.099 nan 8.300 nan 0.000 0.534 339 Y N -1.848 118.490 120.300 0.064 0.000 2.681 339 Y HA 0.196 4.746 4.550 -0.000 0.000 0.267 339 Y C -0.224 175.752 175.900 0.128 0.000 1.166 339 Y CA -0.969 57.191 58.100 0.100 0.000 1.209 339 Y CB -0.835 37.852 38.460 0.379 0.000 1.161 339 Y HN 0.031 nan 8.280 nan 0.000 0.534 340 Y N 0.141 120.524 120.300 0.138 0.000 4.538 340 Y HA -0.363 4.187 4.550 0.000 0.000 0.225 340 Y C 1.946 177.819 175.900 -0.047 0.000 1.074 340 Y CA 0.704 58.836 58.100 0.053 0.000 1.942 340 Y CB -1.505 37.005 38.460 0.083 0.000 1.618 340 Y HN 0.460 nan 8.280 nan 0.000 0.642 341 E N 0.201 120.432 120.200 0.052 0.000 2.268 341 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 341 E C 1.244 177.784 176.600 -0.100 0.000 0.995 341 E CA 1.692 57.991 56.400 -0.167 0.000 0.836 341 E CB 0.070 29.470 29.700 -0.500 0.000 0.763 341 E HN 0.586 nan 8.360 nan 0.000 0.491 342 E N 0.907 121.090 120.200 -0.028 0.000 2.166 342 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 342 E C 2.163 178.729 176.600 -0.057 0.000 0.967 342 E CA 0.604 56.985 56.400 -0.031 0.000 0.840 342 E CB -0.094 29.596 29.700 -0.016 0.000 0.795 342 E HN 0.181 nan 8.360 nan 0.000 0.470 343 S N 1.378 117.056 115.700 -0.036 0.000 2.402 343 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 343 S C 2.043 176.500 174.600 -0.238 0.000 1.021 343 S CA 0.503 58.602 58.200 -0.168 0.000 0.974 343 S CB -0.137 63.053 63.200 -0.017 0.000 0.800 343 S HN 0.163 nan 8.310 nan 0.000 0.484 344 L N 0.691 121.834 121.223 -0.132 0.000 2.362 344 L HA -0.034 4.306 4.340 -0.000 0.000 0.219 344 L C 1.983 178.853 176.870 -0.001 0.000 1.134 344 L CA 1.007 55.756 54.840 -0.151 0.000 0.807 344 L CB -0.235 41.693 42.059 -0.218 0.000 0.927 344 L HN 0.198 nan 8.230 nan 0.000 0.447 345 K N -0.484 119.895 120.400 -0.036 0.000 2.400 345 K HA 0.042 4.362 4.320 -0.000 0.000 0.194 345 K C 0.477 177.072 176.600 -0.008 0.000 1.033 345 K CA 0.193 56.477 56.287 -0.006 0.000 1.021 345 K CB 0.263 32.750 32.500 -0.020 0.000 0.808 345 K HN 0.212 nan 8.250 nan 0.000 0.505 346 K N 1.309 121.670 120.400 -0.065 0.000 2.120 346 K HA 0.056 4.376 4.320 -0.000 0.000 0.245 346 K C -0.321 176.308 176.600 0.049 0.000 1.024 346 K CA -0.584 55.667 56.287 -0.059 0.000 0.906 346 K CB 0.394 32.747 32.500 -0.246 0.000 1.051 346 K HN -0.065 nan 8.250 nan 0.000 0.491 347 D N 1.391 121.847 120.400 0.093 0.000 2.449 347 D HA -0.018 4.622 4.640 -0.000 0.000 0.236 347 D C 0.297 176.703 176.300 0.176 0.000 1.149 347 D CA 0.236 54.296 54.000 0.100 0.000 0.878 347 D CB 0.352 41.202 40.800 0.083 0.000 1.198 347 D HN 0.225 nan 8.370 nan 0.000 0.446 348 L N 1.087 122.338 121.223 0.046 0.000 2.506 348 L HA 0.315 4.655 4.340 -0.000 0.000 0.281 348 L C 1.468 178.367 176.870 0.049 0.000 1.228 348 L CA 0.549 55.387 54.840 -0.004 0.000 0.850 348 L CB -0.037 41.951 42.059 -0.117 0.000 1.110 348 L HN 0.646 nan 8.230 nan 0.000 0.496 349 G N 2.511 111.307 108.800 -0.008 0.000 2.339 349 G HA2 0.081 4.041 3.960 -0.000 0.000 0.275 349 G HA3 0.081 4.041 3.960 -0.000 0.000 0.275 349 G C -1.607 172.918 174.900 -0.625 0.000 1.323 349 G CA -0.699 44.328 45.100 -0.121 0.000 0.927 349 G HN 0.492 nan 8.290 nan 0.000 0.486 350 M N 1.348 120.404 119.600 -0.907 0.000 2.238 350 M HA 0.609 5.089 4.480 -0.000 0.000 0.350 350 M C -1.103 174.780 176.300 -0.694 0.000 1.138 350 M CA -0.750 54.011 55.300 -0.897 0.000 1.040 350 M CB 1.034 33.006 32.600 -1.048 0.000 1.639 350 M HN 0.616 nan 8.290 nan 0.000 0.451 351 H N 3.979 122.963 119.070 -0.143 0.000 2.708 351 H HA 0.369 4.925 4.556 0.000 0.000 0.320 351 H C -0.891 174.476 175.328 0.065 0.000 0.991 351 H CA -0.798 55.232 56.048 -0.029 0.000 1.243 351 H CB 0.744 30.490 29.762 -0.027 0.000 1.446 351 H HN 0.679 nan 8.280 nan 0.000 0.502 352 N N 0.989 119.796 118.700 0.179 0.000 2.399 352 N HA 0.057 4.797 4.740 -0.000 0.000 0.250 352 N C 0.168 175.817 175.510 0.231 0.000 1.272 352 N CA 0.051 53.222 53.050 0.202 0.000 0.928 352 N CB 1.288 39.855 38.487 0.132 0.000 1.158 352 N HN 0.459 nan 8.380 nan 0.000 0.463 353 S N -0.344 115.481 115.700 0.208 0.000 2.594 353 S HA 0.288 4.758 4.470 -0.000 0.000 0.296 353 S C 0.488 175.077 174.600 -0.018 0.000 1.124 353 S CA -0.752 57.490 58.200 0.070 0.000 1.011 353 S CB 0.919 64.118 63.200 -0.001 0.000 1.016 353 S HN 0.419 nan 8.310 nan 0.000 0.485 354 K N 2.771 123.125 120.400 -0.076 0.000 2.217 354 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 354 K C 1.741 178.251 176.600 -0.150 0.000 1.051 354 K CA 1.183 57.421 56.287 -0.082 0.000 0.952 354 K CB -0.151 32.306 32.500 -0.072 0.000 0.736 354 K HN 0.526 nan 8.250 nan 0.000 0.453 355 V N 0.562 120.289 119.914 -0.312 0.000 2.407 355 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 355 V C 1.538 177.455 176.094 -0.294 0.000 1.055 355 V CA 1.643 63.687 62.300 -0.426 0.000 1.049 355 V CB -0.427 30.941 31.823 -0.759 0.000 0.662 355 V HN 0.183 nan 8.190 nan 0.000 0.455 356 F N -0.138 119.761 119.950 -0.084 0.000 2.727 356 F HA 0.312 4.839 4.527 0.000 0.000 0.302 356 F C 1.142 176.910 175.800 -0.053 0.000 1.097 356 F CA -0.804 57.147 58.000 -0.082 0.000 1.330 356 F CB -0.418 38.508 39.000 -0.123 0.000 1.084 356 F HN 0.009 nan 8.300 nan 0.000 0.578 357 K N 1.144 121.602 120.400 0.096 0.000 2.412 357 K HA 0.383 4.703 4.320 -0.000 0.000 0.281 357 K C 0.866 177.480 176.600 0.023 0.000 1.027 357 K CA 0.032 56.352 56.287 0.055 0.000 0.989 357 K CB 0.346 32.863 32.500 0.029 0.000 0.935 357 K HN 0.236 nan 8.250 nan 0.000 0.475 358 G N 2.984 111.788 108.800 0.006 0.000 2.574 358 G HA2 0.220 4.180 3.960 -0.000 0.000 0.248 358 G HA3 0.220 4.180 3.960 -0.000 0.000 0.248 358 G C -0.955 173.928 174.900 -0.029 0.000 1.422 358 G CA -0.494 44.592 45.100 -0.022 0.000 1.051 358 G HN 0.679 nan 8.290 nan 0.000 0.560 359 E N 0.562 120.734 120.200 -0.047 0.000 2.187 359 E HA 0.295 4.645 4.350 -0.000 0.000 0.268 359 E C -2.518 174.048 176.600 -0.057 0.000 0.896 359 E CA -1.651 54.721 56.400 -0.046 0.000 0.766 359 E CB 2.317 31.987 29.700 -0.050 0.000 1.142 359 E HN 0.118 nan 8.360 nan 0.000 0.408 360 P HA 0.033 nan 4.420 nan 0.000 0.266 360 P C -0.475 176.790 177.300 -0.058 0.000 1.195 360 P CA 0.475 63.550 63.100 -0.041 0.000 0.768 360 P CB 0.609 32.298 31.700 -0.018 0.000 0.838 361 I N 0.000 120.524 120.570 -0.076 0.000 2.984 361 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 361 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 361 I CB 0.000 37.882 38.000 -0.197 0.000 1.214 361 I HN 0.000 nan 8.210 nan 0.000 0.494