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 3knm_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.352 55.300 0.088 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 K N 0.107 120.397 120.400 -0.183 0.000 2.473 2 K HA 0.440 4.760 4.320 -0.000 0.000 0.277 2 K C 0.626 176.713 176.600 -0.854 0.000 1.052 2 K CA 0.442 56.237 56.287 -0.820 0.000 1.114 2 K CB 0.414 32.638 32.500 -0.460 0.000 0.869 2 K HN 0.518 nan 8.250 nan 0.000 0.481 3 G N 1.972 109.941 108.800 -1.385 0.000 2.788 3 G HA2 0.764 4.724 3.960 -0.000 0.000 0.293 3 G HA3 0.764 4.724 3.960 -0.000 0.000 0.293 3 G C -1.463 173.223 174.900 -0.356 0.000 1.305 3 G CA -0.947 43.808 45.100 -0.575 0.000 1.005 3 G HN 0.652 nan 8.290 nan 0.000 0.496 4 I N -1.222 119.258 120.570 -0.149 0.000 2.661 4 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 4 I C -1.478 174.528 176.117 -0.185 0.000 1.734 4 I CA -0.503 60.733 61.300 -0.107 0.000 1.018 4 I CB 1.302 39.315 38.000 0.022 0.000 1.532 4 I HN 0.476 nan 8.210 nan 0.000 0.488 5 L N 6.688 127.723 121.223 -0.312 0.000 2.375 5 L HA 0.930 5.270 4.340 -0.000 0.000 0.271 5 L C 0.746 177.016 176.870 -1.000 0.000 1.107 5 L CA -0.046 54.484 54.840 -0.517 0.000 0.806 5 L CB 1.095 42.883 42.059 -0.453 0.000 1.146 5 L HN 0.832 nan 8.230 nan 0.000 0.447 6 G N 0.989 109.349 108.800 -0.733 0.000 2.815 6 G HA2 0.574 4.534 3.960 -0.000 0.000 0.305 6 G HA3 0.574 4.534 3.960 -0.000 0.000 0.305 6 G C -1.734 173.141 174.900 -0.041 0.000 1.277 6 G CA -0.335 44.443 45.100 -0.537 0.000 0.795 6 G HN 0.484 nan 8.290 nan 0.000 0.528 7 V N -0.324 119.643 119.914 0.089 0.000 2.711 7 V HA 0.703 4.823 4.120 -0.000 0.000 0.304 7 V C -0.468 175.655 176.094 0.049 0.000 1.097 7 V CA -0.901 61.473 62.300 0.124 0.000 0.906 7 V CB 1.490 33.438 31.823 0.208 0.000 1.015 7 V HN 0.958 nan 8.190 nan 0.000 0.427 8 K N 4.278 124.689 120.400 0.019 0.000 2.453 8 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 8 K C 0.775 177.379 176.600 0.008 0.000 1.045 8 K CA 0.775 57.060 56.287 -0.003 0.000 1.059 8 K CB 1.440 33.932 32.500 -0.014 0.000 0.901 8 K HN 1.122 nan 8.250 nan 0.000 0.475 9 V N 1.542 121.458 119.914 0.003 0.000 3.085 9 V HA 0.464 4.583 4.120 -0.000 0.000 0.245 9 V C 0.675 176.767 176.094 -0.004 0.000 1.114 9 V CA 1.187 63.490 62.300 0.006 0.000 1.108 9 V CB -0.292 31.538 31.823 0.011 0.000 0.798 9 V HN 0.972 nan 8.190 nan 0.000 0.471 10 G N 0.566 109.358 108.800 -0.013 0.000 2.341 10 G HA2 0.433 4.393 3.960 -0.000 0.000 0.293 10 G HA3 0.433 4.393 3.960 -0.000 0.000 0.293 10 G C -1.171 173.714 174.900 -0.025 0.000 1.298 10 G CA -0.455 44.635 45.100 -0.018 0.000 0.868 10 G HN 1.215 nan 8.290 nan 0.000 0.540 11 M N -0.235 119.348 119.600 -0.029 0.000 2.277 11 M HA 0.744 5.224 4.480 -0.000 0.000 0.282 11 M C -0.158 176.117 176.300 -0.040 0.000 1.074 11 M CA -0.549 54.729 55.300 -0.037 0.000 0.954 11 M CB 1.919 34.494 32.600 -0.042 0.000 1.672 11 M HN 0.950 nan 8.290 nan 0.000 0.471 12 T N 0.219 114.745 114.554 -0.048 0.000 2.765 12 T HA 0.892 5.242 4.350 -0.000 0.000 0.251 12 T C -0.371 174.277 174.700 -0.086 0.000 1.027 12 T CA -0.920 61.146 62.100 -0.057 0.000 1.030 12 T CB 0.880 69.718 68.868 -0.049 0.000 1.935 12 T HN 1.004 nan 8.240 nan 0.000 0.563 13 R N -0.300 120.127 120.500 -0.122 0.000 2.604 13 R HA 0.696 5.036 4.340 -0.000 0.000 0.261 13 R C -1.121 175.020 176.300 -0.266 0.000 1.080 13 R CA -1.060 54.926 56.100 -0.189 0.000 0.917 13 R CB 1.342 31.508 30.300 -0.223 0.000 1.252 13 R HN 0.776 nan 8.270 nan 0.000 0.456 14 I N -0.344 120.056 120.570 -0.283 0.000 3.436 14 I HA 0.595 4.765 4.170 -0.000 0.000 0.300 14 I C -1.324 174.530 176.117 -0.438 0.000 1.131 14 I CA -1.469 59.668 61.300 -0.272 0.000 1.001 14 I CB 2.068 40.022 38.000 -0.077 0.000 1.305 14 I HN 0.736 nan 8.210 nan 0.000 0.494 15 F N 2.502 122.450 119.950 -0.003 0.000 2.434 15 F HA 0.455 4.982 4.527 -0.000 0.000 0.316 15 F C 0.876 176.675 175.800 -0.002 0.000 1.222 15 F CA -0.529 57.469 58.000 -0.002 0.000 1.207 15 F CB -0.013 38.986 39.000 -0.002 0.000 1.466 15 F HN 0.398 nan 8.300 nan 0.000 0.545 16 R N 2.651 123.209 120.500 0.097 0.000 2.605 16 R HA 0.041 4.381 4.340 -0.000 0.000 0.271 16 R C -0.419 175.927 176.300 0.076 0.000 1.418 16 R CA 0.443 56.584 56.100 0.069 0.000 1.102 16 R CB -0.454 29.862 30.300 0.026 0.000 1.131 16 R HN 0.542 nan 8.270 nan 0.000 0.554 17 D N 3.836 124.288 120.400 0.087 0.000 3.092 17 D HA -0.145 4.495 4.640 -0.000 0.000 0.253 17 D C -0.844 175.502 176.300 0.076 0.000 1.063 17 D CA 1.070 55.109 54.000 0.065 0.000 0.886 17 D CB -0.976 39.850 40.800 0.043 0.000 1.021 17 D HN 0.864 nan 8.370 nan 0.000 0.425 18 D N -0.514 119.940 120.400 0.090 0.000 2.911 18 D HA -0.255 4.385 4.640 -0.000 0.000 0.227 18 D C 0.193 176.570 176.300 0.129 0.000 1.164 18 D CA 1.676 55.724 54.000 0.081 0.000 0.782 18 D CB -0.851 39.970 40.800 0.035 0.000 1.094 18 D HN 0.878 nan 8.370 nan 0.000 0.425 19 R N -1.819 118.800 120.500 0.199 0.000 2.522 19 R HA 0.689 5.029 4.340 -0.000 0.000 0.273 19 R C -0.788 175.601 176.300 0.148 0.000 1.133 19 R CA -0.788 55.415 56.100 0.171 0.000 0.969 19 R CB 1.075 31.422 30.300 0.078 0.000 1.235 19 R HN -0.046 nan 8.270 nan 0.000 0.433 20 A N 3.226 126.096 122.820 0.084 0.000 2.444 20 A HA 0.354 4.674 4.320 -0.000 0.000 0.287 20 A C 0.576 178.045 177.584 -0.192 0.000 1.195 20 A CA -0.471 51.379 52.037 -0.311 0.000 0.858 20 A CB -0.091 18.689 19.000 -0.367 0.000 1.117 20 A HN 0.679 nan 8.150 nan 0.000 0.521 21 V N 2.352 122.151 119.914 -0.192 0.000 2.364 21 V HA 0.520 4.640 4.120 -0.000 0.000 0.272 21 V C -2.374 173.635 176.094 -0.142 0.000 1.036 21 V CA -2.480 59.749 62.300 -0.119 0.000 0.880 21 V CB 0.858 32.636 31.823 -0.075 0.000 0.991 21 V HN 0.705 nan 8.190 nan 0.000 0.460 22 P HA 0.264 nan 4.420 nan 0.000 0.267 22 P C -0.406 176.842 177.300 -0.088 0.000 1.205 22 P CA 0.330 63.367 63.100 -0.104 0.000 0.765 22 P CB 1.454 33.108 31.700 -0.077 0.000 0.828 23 V N -0.135 119.727 119.914 -0.086 0.000 2.971 23 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 23 V C -0.599 175.458 176.094 -0.063 0.000 1.130 23 V CA -0.689 61.567 62.300 -0.073 0.000 0.964 23 V CB 1.827 33.607 31.823 -0.073 0.000 1.029 23 V HN 0.574 nan 8.190 nan 0.000 0.427 24 T N 2.431 116.949 114.554 -0.060 0.000 2.902 24 T HA 0.729 5.079 4.350 -0.000 0.000 0.283 24 T C -0.749 173.920 174.700 -0.052 0.000 1.009 24 T CA -0.315 61.753 62.100 -0.053 0.000 1.051 24 T CB 1.367 70.202 68.868 -0.055 0.000 0.999 24 T HN 1.009 nan 8.240 nan 0.000 0.474 25 V N 6.173 126.062 119.914 -0.042 0.000 2.417 25 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 25 V C -0.097 175.979 176.094 -0.031 0.000 1.024 25 V CA -0.742 61.537 62.300 -0.035 0.000 0.861 25 V CB 1.206 33.015 31.823 -0.022 0.000 0.985 25 V HN 0.783 nan 8.190 nan 0.000 0.436 26 I N 4.803 125.351 120.570 -0.037 0.000 2.603 26 I HA 0.473 4.643 4.170 -0.000 0.000 0.300 26 I C -0.828 175.285 176.117 -0.006 0.000 1.017 26 I CA -0.911 60.370 61.300 -0.032 0.000 1.098 26 I CB 2.245 40.202 38.000 -0.072 0.000 1.279 26 I HN 0.426 nan 8.210 nan 0.000 0.437 27 L N 5.277 126.518 121.223 0.031 0.000 2.335 27 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 27 L C 0.225 177.154 176.870 0.098 0.000 1.037 27 L CA 0.032 54.922 54.840 0.082 0.000 0.895 27 L CB 0.863 42.997 42.059 0.125 0.000 1.266 27 L HN 0.692 nan 8.230 nan 0.000 0.439 28 A N 4.239 127.068 122.820 0.015 0.000 3.260 28 A HA 0.613 4.933 4.320 -0.000 0.000 0.268 28 A C 0.997 178.596 177.584 0.026 0.000 1.491 28 A CA 0.020 51.992 52.037 -0.109 0.000 1.181 28 A CB -1.034 17.903 19.000 -0.104 0.000 1.137 28 A HN 0.760 nan 8.150 nan 0.000 0.642 29 G N 1.048 110.011 108.800 0.270 0.000 2.846 29 G HA2 0.282 4.242 3.960 -0.000 0.000 0.257 29 G HA3 0.282 4.242 3.960 -0.000 0.000 0.257 29 G C -2.498 172.580 174.900 0.297 0.000 1.253 29 G CA -0.694 44.603 45.100 0.329 0.000 0.918 29 G HN 0.377 nan 8.290 nan 0.000 0.597 30 P HA 0.163 nan 4.420 nan 0.000 0.262 30 P C -0.502 176.944 177.300 0.244 0.000 1.182 30 P CA 0.120 63.326 63.100 0.178 0.000 0.761 30 P CB 0.481 32.255 31.700 0.124 0.000 0.795 31 C N 6.774 126.181 119.300 0.177 0.000 2.321 31 C HA 0.346 4.806 4.460 -0.000 0.000 0.323 31 C C -2.326 172.741 174.990 0.129 0.000 1.191 31 C CA -1.687 57.441 59.018 0.184 0.000 1.455 31 C CB 0.997 28.809 27.740 0.119 0.000 2.083 31 C HN 0.473 nan 8.230 nan 0.000 0.442 32 P HA 0.049 nan 4.420 nan 0.000 0.275 32 P C 0.100 177.446 177.300 0.078 0.000 1.276 32 P CA 0.129 63.284 63.100 0.093 0.000 0.782 32 P CB 0.601 32.352 31.700 0.085 0.000 0.851 33 V N 6.367 126.322 119.914 0.067 0.000 2.442 33 V HA -0.086 4.034 4.120 -0.000 0.000 0.272 33 V C 1.283 177.365 176.094 -0.020 0.000 0.989 33 V CA 0.784 63.099 62.300 0.025 0.000 1.123 33 V CB -0.435 31.398 31.823 0.016 0.000 1.008 33 V HN 0.327 nan 8.190 nan 0.000 0.469 34 V N 5.135 125.017 119.914 -0.053 0.000 2.719 34 V HA 0.051 4.171 4.120 -0.000 0.000 0.252 34 V C 0.737 176.618 176.094 -0.355 0.000 1.065 34 V CA 1.517 63.765 62.300 -0.087 0.000 1.086 34 V CB -1.163 30.645 31.823 -0.025 0.000 0.700 34 V HN 1.050 nan 8.190 nan 0.000 0.467 35 Q N -0.351 119.156 119.800 -0.488 0.000 2.593 35 Q HA 0.387 4.727 4.340 -0.000 0.000 0.242 35 Q C -1.023 174.694 176.000 -0.472 0.000 0.944 35 Q CA -0.683 54.654 55.803 -0.777 0.000 1.041 35 Q CB 1.220 29.715 28.738 -0.405 0.000 1.588 35 Q HN 0.295 nan 8.270 nan 0.000 0.464 36 R N 1.546 121.753 120.500 -0.488 0.000 2.560 36 R HA 0.455 4.795 4.340 -0.000 0.000 0.270 36 R C 0.082 176.267 176.300 -0.191 0.000 1.074 36 R CA -0.324 55.642 56.100 -0.224 0.000 1.140 36 R CB 0.682 30.921 30.300 -0.103 0.000 1.073 36 R HN 0.464 nan 8.270 nan 0.000 0.527 37 R N 1.101 121.470 120.500 -0.218 0.000 2.816 37 R HA 0.090 4.430 4.340 -0.000 0.000 0.382 37 R C -0.344 175.725 176.300 -0.384 0.000 1.140 37 R CA -0.164 55.724 56.100 -0.353 0.000 1.050 37 R CB 0.032 29.986 30.300 -0.577 0.000 1.396 37 R HN 0.954 nan 8.270 nan 0.000 0.583 38 T N -1.179 113.254 114.554 -0.202 0.000 2.726 38 T HA -0.090 4.260 4.350 -0.000 0.000 0.356 38 T C -1.651 172.957 174.700 -0.153 0.000 1.048 38 T CA -0.279 61.737 62.100 -0.140 0.000 1.132 38 T CB 0.621 69.450 68.868 -0.065 0.000 1.071 38 T HN 0.027 nan 8.240 nan 0.000 0.519 39 P HA -0.021 nan 4.420 nan 0.000 0.213 39 P C 1.726 179.014 177.300 -0.021 0.000 1.176 39 P CA 0.938 64.011 63.100 -0.045 0.000 0.894 39 P CB -0.072 31.619 31.700 -0.015 0.000 0.771 40 E N 0.898 121.091 120.200 -0.012 0.000 2.444 40 E HA -0.216 4.134 4.350 -0.000 0.000 0.204 40 E C 1.045 177.647 176.600 0.003 0.000 1.049 40 E CA 1.434 57.834 56.400 0.000 0.000 0.872 40 E CB -0.650 29.050 29.700 0.001 0.000 0.791 40 E HN 0.362 nan 8.360 nan 0.000 0.548 41 K N 0.107 120.502 120.400 -0.008 0.000 2.344 41 K HA 0.084 4.404 4.320 -0.000 0.000 0.229 41 K C 1.758 178.362 176.600 0.006 0.000 1.112 41 K CA 0.398 56.685 56.287 0.001 0.000 0.850 41 K CB 0.227 32.726 32.500 -0.001 0.000 1.311 41 K HN -0.067 nan 8.250 nan 0.000 0.448 42 D N -0.250 120.130 120.400 -0.032 0.000 2.213 42 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 42 D C 1.034 177.404 176.300 0.117 0.000 0.961 42 D CA 1.451 55.455 54.000 0.007 0.000 0.853 42 D CB 0.628 41.334 40.800 -0.157 0.000 0.967 42 D HN 0.570 nan 8.370 nan 0.000 0.496 43 G N 0.577 109.403 108.800 0.044 0.000 2.163 43 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.213 43 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.213 43 G C 0.574 175.614 174.900 0.234 0.000 0.991 43 G CA 0.511 45.695 45.100 0.140 0.000 0.653 43 G HN 0.464 nan 8.290 nan 0.000 0.518 44 Y N -3.160 117.146 120.300 0.009 0.000 2.449 44 Y HA 0.476 5.026 4.550 -0.000 0.000 0.283 44 Y C 0.599 176.506 175.900 0.012 0.000 1.079 44 Y CA 0.402 58.508 58.100 0.010 0.000 1.099 44 Y CB -0.014 38.453 38.460 0.011 0.000 1.354 44 Y HN 0.760 nan 8.280 nan 0.000 0.569 45 T N 1.150 115.491 114.554 -0.354 0.000 1.117 45 T HA 0.364 4.714 4.350 -0.000 0.000 0.715 45 T C -0.513 174.124 174.700 -0.104 0.000 0.976 45 T CA 0.397 62.379 62.100 -0.198 0.000 3.779 45 T CB -1.417 67.427 68.868 -0.041 0.000 2.152 45 T HN 1.428 nan 8.240 nan 0.000 0.403 46 A N 2.722 125.442 122.820 -0.167 0.000 2.581 46 A HA 0.899 5.219 4.320 -0.000 0.000 0.290 46 A C -1.327 176.243 177.584 -0.024 0.000 1.119 46 A CA -0.725 51.320 52.037 0.013 0.000 0.670 46 A CB 1.882 20.981 19.000 0.166 0.000 1.280 46 A HN 1.158 nan 8.150 nan 0.000 0.425 47 V N 1.581 121.532 119.914 0.062 0.000 2.445 47 V HA 0.318 4.438 4.120 -0.000 0.000 0.283 47 V C -0.094 176.033 176.094 0.055 0.000 1.014 47 V CA -0.199 62.121 62.300 0.034 0.000 0.852 47 V CB 1.300 33.174 31.823 0.084 0.000 1.021 47 V HN 0.905 nan 8.190 nan 0.000 0.435 48 Q N 4.535 124.331 119.800 -0.008 0.000 2.489 48 Q HA 0.213 4.553 4.340 -0.000 0.000 0.231 48 Q C -0.836 175.171 176.000 0.011 0.000 1.273 48 Q CA -0.401 55.404 55.803 0.004 0.000 0.898 48 Q CB 0.303 29.024 28.738 -0.029 0.000 1.545 48 Q HN 0.527 nan 8.270 nan 0.000 0.538 49 L N 2.836 124.090 121.223 0.051 0.000 2.395 49 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 49 L C 0.797 177.719 176.870 0.087 0.000 1.133 49 L CA 0.426 55.308 54.840 0.070 0.000 0.812 49 L CB 1.301 43.409 42.059 0.081 0.000 1.125 49 L HN 0.610 nan 8.230 nan 0.000 0.452 50 G N 1.588 110.453 108.800 0.107 0.000 2.441 50 G HA2 0.618 4.578 3.960 -0.000 0.000 0.334 50 G HA3 0.618 4.578 3.960 -0.000 0.000 0.334 50 G C -1.649 173.389 174.900 0.231 0.000 1.161 50 G CA -0.273 44.904 45.100 0.128 0.000 0.935 50 G HN 0.438 nan 8.290 nan 0.000 0.488 51 F N 0.782 120.746 119.950 0.023 0.000 2.668 51 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 51 F C -0.675 175.136 175.800 0.018 0.000 1.117 51 F CA -1.055 56.959 58.000 0.022 0.000 0.951 51 F CB 1.606 40.619 39.000 0.021 0.000 1.323 51 F HN 0.595 nan 8.300 nan 0.000 0.451 52 L N 3.111 123.679 121.223 -1.092 0.000 3.315 52 L HA -0.113 4.227 4.340 -0.000 0.000 0.667 52 L C -2.412 174.256 176.870 -0.336 0.000 1.285 52 L CA -0.048 54.269 54.840 -0.871 0.000 1.127 52 L CB -2.029 39.592 42.059 -0.729 0.000 1.759 52 L HN 0.428 nan 8.230 nan 0.000 0.886 53 P HA 0.097 nan 4.420 nan 0.000 0.273 53 P C -0.136 177.111 177.300 -0.087 0.000 1.237 53 P CA 0.748 63.788 63.100 -0.100 0.000 0.813 53 P CB 0.271 31.935 31.700 -0.061 0.000 0.930 54 Q N -0.015 119.756 119.800 -0.048 0.000 2.467 54 Q HA -0.207 4.133 4.340 -0.000 0.000 0.035 54 Q C -1.397 174.584 176.000 -0.033 0.000 1.486 54 Q CA 0.726 56.507 55.803 -0.036 0.000 0.212 54 Q CB -1.407 27.307 28.738 -0.040 0.000 3.735 54 Q HN 0.666 nan 8.270 nan 0.000 0.308 55 N N 1.841 120.528 118.700 -0.022 0.000 7.332 55 N HA 0.054 4.794 4.740 -0.000 0.000 0.103 55 N C -2.984 172.521 175.510 -0.009 0.000 0.950 55 N CA -0.339 52.701 53.050 -0.016 0.000 1.221 55 N CB 0.532 39.010 38.487 -0.014 0.000 1.319 55 N HN 0.399 nan 8.380 nan 0.000 1.323 56 P HA -0.050 nan 4.420 nan 0.000 0.240 56 P C -0.661 176.638 177.300 -0.002 0.000 1.594 56 P CA 0.536 63.634 63.100 -0.004 0.000 1.184 56 P CB -0.361 31.336 31.700 -0.005 0.000 1.915 57 K N 1.351 121.752 120.400 0.000 0.000 4.166 57 K HA -0.245 4.075 4.320 -0.000 0.000 0.276 57 K C 0.294 176.895 176.600 0.003 0.000 0.808 57 K CA 0.552 56.842 56.287 0.003 0.000 0.717 57 K CB -0.812 31.691 32.500 0.005 0.000 1.774 57 K HN 0.487 nan 8.250 nan 0.000 0.427 58 R N 0.166 120.667 120.500 0.001 0.000 2.426 58 R HA 0.075 4.415 4.340 -0.000 0.000 0.263 58 R C 1.512 177.814 176.300 0.003 0.000 0.961 58 R CA -0.278 55.822 56.100 0.001 0.000 1.086 58 R CB 0.369 30.669 30.300 -0.002 0.000 1.186 58 R HN 0.234 nan 8.270 nan 0.000 0.537 59 V N 1.592 121.509 119.914 0.005 0.000 4.245 59 V HA -0.046 4.074 4.120 -0.000 0.000 0.242 59 V C 0.186 176.285 176.094 0.008 0.000 0.851 59 V CA 1.072 63.377 62.300 0.008 0.000 0.871 59 V CB 0.332 32.162 31.823 0.011 0.000 1.057 59 V HN 0.788 nan 8.190 nan 0.000 0.341 60 N N -1.381 117.325 118.700 0.010 0.000 3.419 60 N HA -0.040 4.700 4.740 -0.000 0.000 0.276 60 N C 0.616 176.133 175.510 0.011 0.000 1.262 60 N CA 0.052 53.107 53.050 0.009 0.000 0.737 60 N CB -0.105 38.387 38.487 0.007 0.000 1.661 60 N HN 0.610 nan 8.380 nan 0.000 0.337 61 R N 0.140 120.646 120.500 0.009 0.000 2.154 61 R HA -0.050 4.290 4.340 -0.000 0.000 0.248 61 R C -1.100 175.205 176.300 0.009 0.000 1.155 61 R CA 2.139 58.244 56.100 0.009 0.000 0.979 61 R CB -1.585 28.718 30.300 0.006 0.000 0.869 61 R HN 0.500 nan 8.270 nan 0.000 0.452 62 P HA -0.017 nan 4.420 nan 0.000 0.259 62 P C 0.303 177.614 177.300 0.018 0.000 1.480 62 P CA 0.266 63.372 63.100 0.010 0.000 0.842 62 P CB -0.191 31.515 31.700 0.009 0.000 1.513 63 L N -0.069 121.167 121.223 0.021 0.000 2.930 63 L HA 0.104 4.444 4.340 -0.000 0.000 0.250 63 L C 0.893 177.788 176.870 0.042 0.000 1.320 63 L CA -0.269 54.588 54.840 0.028 0.000 1.163 63 L CB -0.704 41.370 42.059 0.024 0.000 1.542 63 L HN -0.177 nan 8.230 nan 0.000 0.428 64 K N 0.827 121.253 120.400 0.043 0.000 2.036 64 K HA -0.067 4.253 4.320 -0.000 0.000 0.246 64 K C 1.001 177.667 176.600 0.110 0.000 1.148 64 K CA 0.531 56.857 56.287 0.066 0.000 1.200 64 K CB -0.072 32.455 32.500 0.046 0.000 0.964 64 K HN 0.543 nan 8.250 nan 0.000 0.364 65 G N 2.341 111.210 108.800 0.116 0.000 3.088 65 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.212 65 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.212 65 G C 0.892 175.897 174.900 0.175 0.000 1.173 65 G CA -0.133 45.038 45.100 0.118 0.000 0.779 65 G HN 0.781 nan 8.290 nan 0.000 0.540 66 H N 1.015 120.143 119.070 0.096 0.000 2.734 66 H HA -0.185 4.371 4.556 -0.000 0.000 0.206 66 H C 0.670 176.107 175.328 0.182 0.000 0.991 66 H CA 0.949 57.081 56.048 0.139 0.000 1.539 66 H CB -0.786 29.091 29.762 0.191 0.000 2.056 66 H HN 0.146 nan 8.280 nan 0.000 1.035 67 F N -0.588 119.327 119.950 -0.059 0.000 2.682 67 F HA 0.051 4.578 4.527 -0.000 0.000 0.328 67 F C 1.875 177.647 175.800 -0.047 0.000 1.207 67 F CA 0.469 58.395 58.000 -0.124 0.000 1.379 67 F CB -0.450 38.523 39.000 -0.045 0.000 1.100 67 F HN 0.570 nan 8.300 nan 0.000 0.621 68 A N 2.342 125.205 122.820 0.072 0.000 2.240 68 A HA -0.258 4.062 4.320 -0.000 0.000 0.199 68 A C 1.656 179.286 177.584 0.076 0.000 1.172 68 A CA 1.875 53.935 52.037 0.039 0.000 0.807 68 A CB -1.005 18.001 19.000 0.011 0.000 0.830 68 A HN 0.762 nan 8.150 nan 0.000 0.527 69 K N 0.885 121.335 120.400 0.083 0.000 2.703 69 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 69 K C 1.406 178.052 176.600 0.078 0.000 1.017 69 K CA 0.413 56.743 56.287 0.072 0.000 0.961 69 K CB -0.754 31.790 32.500 0.072 0.000 0.793 69 K HN 0.524 nan 8.250 nan 0.000 0.489 70 A N 1.967 124.843 122.820 0.094 0.000 2.084 70 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 70 A C 1.565 179.186 177.584 0.061 0.000 1.161 70 A CA 1.001 53.091 52.037 0.089 0.000 0.653 70 A CB -0.916 18.147 19.000 0.105 0.000 0.802 70 A HN 0.477 nan 8.150 nan 0.000 0.457 71 G N 0.034 108.865 108.800 0.052 0.000 2.775 71 G HA2 0.269 4.229 3.960 -0.000 0.000 0.298 71 G HA3 0.269 4.229 3.960 -0.000 0.000 0.298 71 G C 0.292 175.211 174.900 0.031 0.000 0.415 71 G CA 0.466 45.588 45.100 0.037 0.000 1.178 71 G HN 1.375 nan 8.290 nan 0.000 0.205 72 V N 0.545 120.474 119.914 0.025 0.000 3.683 72 V HA -0.201 3.919 4.120 -0.000 0.000 0.493 72 V C 0.612 176.716 176.094 0.017 0.000 0.682 72 V CA 0.978 63.287 62.300 0.016 0.000 2.008 72 V CB -1.250 30.577 31.823 0.007 0.000 2.427 72 V HN 1.155 nan 8.190 nan 0.000 0.505 73 E N 7.918 128.129 120.200 0.017 0.000 2.415 73 E HA 0.374 4.724 4.350 -0.000 0.000 0.262 73 E C -1.754 174.847 176.600 0.002 0.000 1.038 73 E CA -1.128 55.283 56.400 0.019 0.000 0.921 73 E CB 0.783 30.495 29.700 0.020 0.000 0.950 73 E HN 0.620 nan 8.360 nan 0.000 0.438 74 P HA 0.032 nan 4.420 nan 0.000 0.294 74 P C 0.397 177.678 177.300 -0.031 0.000 1.294 74 P CA -0.334 62.748 63.100 -0.031 0.000 0.827 74 P CB 1.564 33.255 31.700 -0.013 0.000 0.992 75 V N 3.954 123.830 119.914 -0.064 0.000 2.217 75 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 75 V C 1.939 178.022 176.094 -0.018 0.000 1.050 75 V CA 1.966 64.239 62.300 -0.045 0.000 1.007 75 V CB -1.302 30.481 31.823 -0.067 0.000 0.639 75 V HN 0.583 nan 8.190 nan 0.000 0.452 76 R N 0.084 120.570 120.500 -0.023 0.000 3.223 76 R HA 0.028 4.368 4.340 -0.000 0.000 0.212 76 R C 0.729 177.078 176.300 0.081 0.000 1.923 76 R CA 0.269 56.401 56.100 0.053 0.000 1.614 76 R CB -2.061 28.326 30.300 0.145 0.000 0.976 76 R HN 0.527 nan 8.270 nan 0.000 0.528 77 I N -1.646 118.952 120.570 0.046 0.000 4.908 77 I HA -0.453 3.717 4.170 -0.000 0.000 0.038 77 I C 0.500 176.661 176.117 0.073 0.000 0.635 77 I CA 1.588 62.917 61.300 0.048 0.000 0.217 77 I CB -0.624 37.398 38.000 0.038 0.000 0.326 77 I HN 0.189 nan 8.210 nan 0.000 0.155 78 L N -0.910 120.351 121.223 0.063 0.000 2.422 78 L HA 0.850 5.190 4.340 -0.000 0.000 0.264 78 L C -0.749 176.156 176.870 0.058 0.000 0.984 78 L CA -1.060 53.821 54.840 0.068 0.000 0.819 78 L CB 2.079 44.167 42.059 0.050 0.000 1.330 78 L HN 0.387 nan 8.230 nan 0.000 0.410 79 R N 0.597 121.133 120.500 0.060 0.000 2.854 79 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 79 R C -0.972 175.358 176.300 0.051 0.000 0.994 79 R CA -0.654 55.475 56.100 0.048 0.000 0.945 79 R CB 2.083 32.406 30.300 0.038 0.000 1.194 79 R HN 0.722 nan 8.270 nan 0.000 0.476 80 E N 1.248 121.483 120.200 0.058 0.000 2.243 80 E HA 0.338 4.688 4.350 -0.000 0.000 0.260 80 E C 0.331 176.977 176.600 0.076 0.000 0.985 80 E CA -0.772 55.677 56.400 0.081 0.000 0.858 80 E CB 1.378 31.151 29.700 0.121 0.000 1.210 80 E HN 0.255 nan 8.360 nan 0.000 0.411 81 I N 0.079 120.714 120.570 0.108 0.000 3.300 81 I HA 0.121 4.291 4.170 -0.000 0.000 0.279 81 I C 0.416 176.602 176.117 0.115 0.000 1.172 81 I CA 0.319 61.669 61.300 0.083 0.000 1.431 81 I CB -0.249 37.797 38.000 0.076 0.000 1.240 81 I HN 0.554 nan 8.210 nan 0.000 0.453 82 R N 2.671 123.277 120.500 0.175 0.000 1.210 82 R HA -0.151 4.189 4.340 -0.000 0.000 0.422 82 R C -0.982 175.422 176.300 0.173 0.000 1.319 82 R CA 0.322 56.532 56.100 0.183 0.000 0.951 82 R CB -1.209 29.177 30.300 0.143 0.000 3.017 82 R HN 0.532 nan 8.270 nan 0.000 0.506 83 D N 1.252 121.748 120.400 0.160 0.000 2.746 83 D HA -0.260 4.380 4.640 -0.000 0.000 0.241 83 D C -0.354 176.070 176.300 0.207 0.000 1.140 83 D CA 1.934 56.015 54.000 0.134 0.000 0.707 83 D CB -0.954 39.912 40.800 0.110 0.000 1.034 83 D HN 0.409 nan 8.370 nan 0.000 0.423 84 F N 1.190 121.142 119.950 0.003 0.000 3.543 84 F HA 0.167 4.694 4.527 0.000 0.000 0.381 84 F C -1.661 174.126 175.800 -0.021 0.000 1.203 84 F CA -0.798 57.196 58.000 -0.011 0.000 1.397 84 F CB 0.685 39.678 39.000 -0.011 0.000 1.902 84 F HN -0.159 nan 8.300 nan 0.000 0.767 85 N N 7.536 125.936 118.700 -0.501 0.000 2.469 85 N HA 0.402 5.142 4.740 -0.000 0.000 0.253 85 N C -2.807 172.299 175.510 -0.674 0.000 0.970 85 N CA -1.369 51.385 53.050 -0.493 0.000 0.940 85 N CB 1.926 40.272 38.487 -0.235 0.000 1.128 85 N HN 0.351 nan 8.380 nan 0.000 0.503 86 P HA 0.150 nan 4.420 nan 0.000 0.275 86 P C 0.265 177.414 177.300 -0.251 0.000 1.228 86 P CA -0.085 62.683 63.100 -0.553 0.000 0.786 86 P CB 1.250 32.718 31.700 -0.386 0.000 0.927 87 E N 1.743 121.846 120.200 -0.162 0.000 2.158 87 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 87 E C 1.180 177.746 176.600 -0.056 0.000 0.982 87 E CA 0.102 56.446 56.400 -0.093 0.000 0.823 87 E CB -0.537 29.122 29.700 -0.068 0.000 0.766 87 E HN 0.501 nan 8.360 nan 0.000 0.468 88 G N 1.215 109.987 108.800 -0.046 0.000 2.611 88 G HA2 0.007 3.967 3.960 -0.000 0.000 0.273 88 G HA3 0.007 3.967 3.960 -0.000 0.000 0.273 88 G C 0.218 175.119 174.900 0.001 0.000 1.305 88 G CA 0.265 45.357 45.100 -0.013 0.000 1.010 88 G HN 0.404 nan 8.290 nan 0.000 0.509 89 D N -2.424 117.991 120.400 0.024 0.000 2.441 89 D HA 0.078 4.718 4.640 -0.000 0.000 0.210 89 D C -0.003 176.332 176.300 0.059 0.000 1.102 89 D CA 0.268 54.298 54.000 0.049 0.000 0.840 89 D CB 0.712 41.543 40.800 0.051 0.000 0.990 89 D HN 0.173 nan 8.370 nan 0.000 0.505 90 T N 0.787 115.373 114.554 0.053 0.000 3.071 90 T HA 0.249 4.599 4.350 -0.000 0.000 0.311 90 T C -0.723 174.020 174.700 0.072 0.000 1.042 90 T CA -0.489 61.651 62.100 0.067 0.000 1.028 90 T CB 2.788 71.694 68.868 0.064 0.000 1.068 90 T HN -0.168 nan 8.240 nan 0.000 0.451 91 V N 4.861 124.830 119.914 0.092 0.000 2.408 91 V HA 0.307 4.427 4.120 -0.000 0.000 0.267 91 V C 1.368 177.508 176.094 0.077 0.000 1.047 91 V CA -0.138 62.222 62.300 0.099 0.000 0.937 91 V CB 0.546 32.450 31.823 0.134 0.000 0.999 91 V HN 1.137 nan 8.190 nan 0.000 0.472 92 T N 3.337 117.928 114.554 0.061 0.000 4.143 92 T HA 0.295 4.645 4.350 -0.000 0.000 0.317 92 T C 0.937 175.673 174.700 0.060 0.000 1.184 92 T CA 0.133 62.269 62.100 0.059 0.000 0.934 92 T CB 0.606 69.503 68.868 0.048 0.000 2.144 92 T HN 0.196 nan 8.240 nan 0.000 0.495 93 V N 0.703 120.658 119.914 0.068 0.000 3.539 93 V HA 0.159 4.279 4.120 -0.000 0.000 0.262 93 V C 2.134 178.291 176.094 0.105 0.000 1.381 93 V CA 0.065 62.435 62.300 0.117 0.000 1.060 93 V CB -0.304 31.586 31.823 0.112 0.000 0.842 93 V HN 0.748 nan 8.190 nan 0.000 0.445 94 E N 0.963 121.193 120.200 0.049 0.000 2.501 94 E HA -0.189 4.161 4.350 -0.000 0.000 0.203 94 E C 1.608 178.189 176.600 -0.031 0.000 1.072 94 E CA 0.950 57.367 56.400 0.027 0.000 0.885 94 E CB -0.211 29.501 29.700 0.020 0.000 0.813 94 E HN 0.514 nan 8.360 nan 0.000 0.556 95 I N 0.069 120.564 120.570 -0.124 0.000 3.001 95 I HA -0.116 4.054 4.170 -0.000 0.000 0.268 95 I C 0.247 176.040 176.117 -0.539 0.000 1.267 95 I CA 0.786 61.882 61.300 -0.339 0.000 1.472 95 I CB -0.137 37.557 38.000 -0.510 0.000 1.089 95 I HN -0.066 nan 8.210 nan 0.000 0.468 96 F N 1.340 121.285 119.950 -0.008 0.000 2.467 96 F HA 0.462 4.989 4.527 0.000 0.000 0.336 96 F C 0.562 176.357 175.800 -0.008 0.000 1.123 96 F CA -1.110 56.881 58.000 -0.016 0.000 0.964 96 F CB 0.926 39.907 39.000 -0.032 0.000 1.136 96 F HN -0.306 nan 8.300 nan 0.000 0.447 97 K N 4.027 124.543 120.400 0.193 0.000 2.201 97 K HA 0.367 4.687 4.320 -0.000 0.000 0.278 97 K C -2.651 174.007 176.600 0.097 0.000 1.027 97 K CA -2.089 54.264 56.287 0.109 0.000 0.909 97 K CB 1.296 33.839 32.500 0.071 0.000 1.062 97 K HN 0.197 nan 8.250 nan 0.000 0.465 98 P HA 0.069 nan 4.420 nan 0.000 0.264 98 P C 0.509 177.828 177.300 0.032 0.000 1.229 98 P CA 0.597 63.721 63.100 0.039 0.000 0.780 98 P CB 0.463 32.181 31.700 0.030 0.000 0.808 99 G N 2.263 111.077 108.800 0.024 0.000 2.367 99 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.181 99 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.181 99 G C 0.130 175.045 174.900 0.024 0.000 1.000 99 G CA -0.461 44.651 45.100 0.020 0.000 0.693 99 G HN 0.470 nan 8.290 nan 0.000 0.480 100 E N 0.551 120.776 120.200 0.041 0.000 2.369 100 E HA 0.547 4.897 4.350 -0.000 0.000 0.255 100 E C 0.107 176.720 176.600 0.023 0.000 1.172 100 E CA -0.453 55.980 56.400 0.055 0.000 0.932 100 E CB 0.553 30.328 29.700 0.125 0.000 1.040 100 E HN 0.097 nan 8.360 nan 0.000 0.454 101 R N 0.445 120.959 120.500 0.025 0.000 2.604 101 R HA 0.500 4.840 4.340 -0.000 0.000 0.287 101 R C -0.283 176.009 176.300 -0.014 0.000 0.970 101 R CA -0.737 55.359 56.100 -0.006 0.000 0.946 101 R CB 1.080 31.379 30.300 -0.001 0.000 1.127 101 R HN 0.411 nan 8.270 nan 0.000 0.473 102 V N -2.068 117.807 119.914 -0.064 0.000 3.158 102 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 102 V C -0.914 175.135 176.094 -0.075 0.000 1.181 102 V CA -1.082 61.163 62.300 -0.092 0.000 1.054 102 V CB 2.728 34.407 31.823 -0.239 0.000 1.085 102 V HN 0.461 nan 8.190 nan 0.000 0.446 103 D N 0.925 121.280 120.400 -0.075 0.000 2.462 103 D HA 0.636 5.276 4.640 -0.000 0.000 0.245 103 D C -0.691 175.560 176.300 -0.081 0.000 1.122 103 D CA 0.025 53.990 54.000 -0.059 0.000 0.864 103 D CB 1.698 42.479 40.800 -0.033 0.000 1.098 103 D HN 0.575 nan 8.370 nan 0.000 0.541 104 V N 2.082 121.945 119.914 -0.085 0.000 2.472 104 V HA 0.599 4.719 4.120 -0.000 0.000 0.290 104 V C 0.533 176.589 176.094 -0.064 0.000 1.037 104 V CA -0.284 61.961 62.300 -0.092 0.000 0.908 104 V CB 1.931 33.692 31.823 -0.103 0.000 0.985 104 V HN 0.437 nan 8.190 nan 0.000 0.454 105 T N 3.130 117.648 114.554 -0.060 0.000 2.886 105 T HA 0.804 5.154 4.350 -0.000 0.000 0.292 105 T C 0.229 174.905 174.700 -0.040 0.000 1.012 105 T CA 0.064 62.138 62.100 -0.044 0.000 0.982 105 T CB 1.845 70.692 68.868 -0.035 0.000 1.018 105 T HN 1.090 nan 8.240 nan 0.000 0.451 106 G N 0.999 109.780 108.800 -0.032 0.000 2.772 106 G HA2 0.627 4.587 3.960 -0.000 0.000 0.284 106 G HA3 0.627 4.587 3.960 -0.000 0.000 0.284 106 G C -1.447 173.439 174.900 -0.024 0.000 1.217 106 G CA -0.644 44.440 45.100 -0.026 0.000 0.831 106 G HN 0.639 nan 8.290 nan 0.000 0.523 107 T N 1.342 115.881 114.554 -0.025 0.000 2.963 107 T HA 0.543 4.893 4.350 -0.000 0.000 0.328 107 T C 0.325 174.998 174.700 -0.046 0.000 1.048 107 T CA 0.031 62.115 62.100 -0.027 0.000 1.033 107 T CB 0.786 69.645 68.868 -0.015 0.000 1.010 107 T HN 1.257 nan 8.240 nan 0.000 0.469 108 S N 3.307 118.969 115.700 -0.063 0.000 2.558 108 S HA -0.032 4.438 4.470 -0.000 0.000 0.297 108 S C 0.244 174.772 174.600 -0.120 0.000 1.283 108 S CA -0.229 57.910 58.200 -0.102 0.000 1.044 108 S CB 0.050 63.165 63.200 -0.143 0.000 0.789 108 S HN 0.617 nan 8.310 nan 0.000 0.500 109 K N 1.717 122.035 120.400 -0.137 0.000 2.448 109 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 109 K C 0.842 177.325 176.600 -0.196 0.000 1.009 109 K CA 0.490 56.696 56.287 -0.135 0.000 0.995 109 K CB 0.122 32.549 32.500 -0.123 0.000 0.917 109 K HN 0.791 nan 8.250 nan 0.000 0.481 110 G N 2.358 111.064 108.800 -0.157 0.000 2.349 110 G HA2 0.047 4.007 3.960 -0.000 0.000 0.281 110 G HA3 0.047 4.007 3.960 -0.000 0.000 0.281 110 G C 0.324 175.091 174.900 -0.222 0.000 1.182 110 G CA -0.563 44.414 45.100 -0.204 0.000 0.899 110 G HN 0.612 nan 8.290 nan 0.000 0.455 111 R N 2.658 122.989 120.500 -0.283 0.000 2.427 111 R HA 0.224 4.564 4.340 -0.000 0.000 0.262 111 R C 1.567 177.795 176.300 -0.120 0.000 0.943 111 R CA 0.228 56.224 56.100 -0.174 0.000 1.081 111 R CB 0.188 30.398 30.300 -0.150 0.000 1.166 111 R HN 0.852 nan 8.270 nan 0.000 0.534 112 G N 2.109 110.763 108.800 -0.243 0.000 2.578 112 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.284 112 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.284 112 G C -0.279 174.584 174.900 -0.062 0.000 1.283 112 G CA -0.170 44.807 45.100 -0.204 0.000 0.944 112 G HN 0.374 nan 8.290 nan 0.000 0.558 113 F N 2.607 122.520 119.950 -0.061 0.000 2.506 113 F HA 0.454 4.981 4.527 -0.000 0.000 0.353 113 F C 1.156 176.957 175.800 0.002 0.000 1.194 113 F CA 0.698 58.698 58.000 -0.000 0.000 1.048 113 F CB -0.296 38.707 39.000 0.006 0.000 1.160 113 F HN 0.773 nan 8.300 nan 0.000 0.598 114 A N 4.707 127.534 122.820 0.013 0.000 2.306 114 A HA 0.652 4.972 4.320 -0.000 0.000 0.314 114 A C 0.426 177.994 177.584 -0.027 0.000 1.164 114 A CA -0.103 51.955 52.037 0.035 0.000 0.822 114 A CB 0.420 19.453 19.000 0.055 0.000 1.130 114 A HN 0.824 nan 8.150 nan 0.000 0.496 115 G N -0.111 108.699 108.800 0.016 0.000 2.539 115 G HA2 0.457 4.417 3.960 -0.000 0.000 0.258 115 G HA3 0.457 4.417 3.960 -0.000 0.000 0.258 115 G C 0.195 175.027 174.900 -0.113 0.000 1.202 115 G CA -0.015 45.083 45.100 -0.004 0.000 0.851 115 G HN 1.501 nan 8.290 nan 0.000 0.556 116 V N 4.000 123.822 119.914 -0.153 0.000 2.673 116 V HA 0.379 4.499 4.120 -0.000 0.000 0.303 116 V C 0.725 176.708 176.094 -0.184 0.000 1.046 116 V CA 0.976 63.094 62.300 -0.304 0.000 1.126 116 V CB 0.132 31.594 31.823 -0.601 0.000 0.934 116 V HN 1.690 nan 8.190 nan 0.000 0.487 117 M N 5.047 124.591 119.600 -0.093 0.000 3.277 117 M HA -0.082 4.398 4.480 -0.000 0.000 0.178 117 M C -0.238 176.055 176.300 -0.012 0.000 1.277 117 M CA 1.561 56.904 55.300 0.071 0.000 0.842 117 M CB -1.594 31.090 32.600 0.140 0.000 1.365 117 M HN 0.853 nan 8.290 nan 0.000 0.662 118 K N 0.680 121.020 120.400 -0.100 0.000 2.190 118 K HA 0.163 4.483 4.320 -0.000 0.000 0.173 118 K C 0.927 177.307 176.600 -0.367 0.000 2.581 118 K CA 0.873 57.090 56.287 -0.116 0.000 1.287 118 K CB -0.468 31.986 32.500 -0.077 0.000 2.848 118 K HN 0.591 nan 8.250 nan 0.000 0.385 119 R N -0.140 119.981 120.500 -0.631 0.000 2.065 119 R HA 0.054 4.394 4.340 -0.000 0.000 0.224 119 R C 1.414 177.005 176.300 -1.181 0.000 1.161 119 R CA 1.970 57.244 56.100 -1.376 0.000 0.923 119 R CB -0.407 29.174 30.300 -1.197 0.000 0.822 119 R HN 0.237 nan 8.270 nan 0.000 0.437 120 W N 2.018 123.184 121.300 -0.225 0.000 3.400 120 W HA 0.166 4.826 4.660 -0.000 0.000 0.347 120 W C -0.110 176.543 176.519 0.223 0.000 1.218 120 W CA -0.555 56.809 57.345 0.032 0.000 1.837 120 W CB -0.144 29.423 29.460 0.179 0.000 1.067 120 W HN 0.285 nan 8.180 nan 0.000 0.701 121 N N 0.016 118.834 118.700 0.197 0.000 2.707 121 N HA -0.253 4.487 4.740 -0.000 0.000 0.253 121 N C -0.355 175.353 175.510 0.330 0.000 0.998 121 N CA 0.974 54.147 53.050 0.206 0.000 0.751 121 N CB -2.302 36.259 38.487 0.124 0.000 0.920 121 N HN 0.096 nan 8.380 nan 0.000 0.539 122 F N 0.398 120.398 119.950 0.085 0.000 2.266 122 F HA 0.336 4.863 4.527 -0.000 0.000 0.287 122 F C 1.926 177.765 175.800 0.065 0.000 1.255 122 F CA 0.031 58.080 58.000 0.082 0.000 1.201 122 F CB 0.038 39.093 39.000 0.092 0.000 1.450 122 F HN 0.194 nan 8.300 nan 0.000 0.510 123 A N -0.281 122.684 122.820 0.241 0.000 2.324 123 A HA 0.506 4.826 4.320 -0.000 0.000 0.220 123 A C 1.148 178.831 177.584 0.165 0.000 1.209 123 A CA 0.529 52.656 52.037 0.151 0.000 0.918 123 A CB -0.954 18.096 19.000 0.083 0.000 0.959 123 A HN 1.247 nan 8.150 nan 0.000 0.507 124 G N -0.769 108.166 108.800 0.224 0.000 2.575 124 G HA2 0.156 4.116 3.960 -0.000 0.000 0.267 124 G HA3 0.156 4.116 3.960 -0.000 0.000 0.267 124 G C 0.574 175.570 174.900 0.160 0.000 1.264 124 G CA -0.045 45.175 45.100 0.200 0.000 0.935 124 G HN 1.497 nan 8.290 nan 0.000 0.568 125 G N -0.744 108.147 108.800 0.152 0.000 2.820 125 G HA2 0.783 4.743 3.960 -0.000 0.000 0.291 125 G HA3 0.783 4.743 3.960 -0.000 0.000 0.291 125 G C -2.794 172.194 174.900 0.145 0.000 1.323 125 G CA -0.466 44.716 45.100 0.136 0.000 1.055 125 G HN 0.716 nan 8.290 nan 0.000 0.520 126 P HA 0.253 nan 4.420 nan 0.000 0.275 126 P C -0.380 176.995 177.300 0.125 0.000 1.227 126 P CA -0.370 62.805 63.100 0.124 0.000 0.781 126 P CB 1.092 32.876 31.700 0.140 0.000 0.906 127 D N -0.098 120.308 120.400 0.010 0.000 2.324 127 D HA 0.026 4.666 4.640 -0.000 0.000 0.235 127 D C 0.857 177.069 176.300 -0.146 0.000 1.095 127 D CA 0.667 54.574 54.000 -0.155 0.000 0.871 127 D CB 0.247 40.943 40.800 -0.174 0.000 0.906 127 D HN 0.442 nan 8.370 nan 0.000 0.522 128 S N -1.873 113.806 115.700 -0.035 0.000 3.211 128 S HA 0.183 4.653 4.470 -0.000 0.000 0.320 128 S C -0.312 174.332 174.600 0.073 0.000 1.225 128 S CA -0.653 57.519 58.200 -0.048 0.000 1.044 128 S CB 0.951 64.031 63.200 -0.198 0.000 1.410 128 S HN 0.191 nan 8.310 nan 0.000 0.640 129 H N 0.934 120.024 119.070 0.033 0.000 2.713 129 H HA 0.022 4.578 4.556 -0.000 0.000 0.311 129 H C 0.924 176.280 175.328 0.046 0.000 1.175 129 H CA 1.406 57.475 56.048 0.034 0.000 1.143 129 H CB -1.655 28.125 29.762 0.029 0.000 1.434 129 H HN 1.819 nan 8.280 nan 0.000 0.418 130 G N -0.772 108.125 108.800 0.162 0.000 2.508 130 G HA2 0.234 4.193 3.960 -0.000 0.000 0.220 130 G HA3 0.234 4.193 3.960 -0.000 0.000 0.220 130 G C -0.142 174.848 174.900 0.150 0.000 1.287 130 G CA 0.537 45.715 45.100 0.130 0.000 0.916 130 G HN 1.754 nan 8.290 nan 0.000 0.574 131 A N -1.696 121.203 122.820 0.131 0.000 2.197 131 A HA 0.098 4.418 4.320 -0.000 0.000 0.506 131 A C 0.567 178.223 177.584 0.120 0.000 0.734 131 A CA 1.461 53.573 52.037 0.124 0.000 0.468 131 A CB -1.800 17.300 19.000 0.166 0.000 2.871 131 A HN 1.943 nan 8.150 nan 0.000 0.418 132 H N 1.543 120.572 119.070 -0.070 0.000 3.868 132 H HA 0.063 4.619 4.556 -0.000 0.000 0.263 132 H C 0.975 176.117 175.328 -0.310 0.000 1.366 132 H CA 1.352 57.328 56.048 -0.120 0.000 1.050 132 H CB 0.203 29.912 29.762 -0.089 0.000 2.040 132 H HN 0.641 nan 8.280 nan 0.000 1.192 133 K N 1.930 122.184 120.400 -0.243 0.000 3.041 133 K HA 0.092 4.412 4.320 -0.000 0.000 0.243 133 K C -0.012 176.191 176.600 -0.662 0.000 1.167 133 K CA -0.047 55.965 56.287 -0.458 0.000 1.235 133 K CB 0.153 32.479 32.500 -0.290 0.000 1.205 133 K HN 0.313 nan 8.250 nan 0.000 0.448 134 I N -2.345 117.840 120.570 -0.642 0.000 3.424 134 I HA 0.168 4.338 4.170 -0.000 0.000 0.339 134 I C 0.437 176.383 176.117 -0.285 0.000 1.549 134 I CA -0.287 60.673 61.300 -0.566 0.000 1.049 134 I CB -0.785 37.095 38.000 -0.200 0.000 1.439 134 I HN 0.153 nan 8.210 nan 0.000 0.500 135 H N 2.430 121.432 119.070 -0.113 0.000 2.353 135 H HA 0.109 4.665 4.556 -0.000 0.000 0.300 135 H C 1.015 176.366 175.328 0.039 0.000 1.090 135 H CA 1.306 57.343 56.048 -0.017 0.000 1.327 135 H CB 0.078 29.829 29.762 -0.019 0.000 1.383 135 H HN 0.485 nan 8.280 nan 0.000 0.508 136 R N 0.545 121.142 120.500 0.160 0.000 2.507 136 R HA 0.163 4.503 4.340 -0.000 0.000 0.298 136 R C 0.008 176.475 176.300 0.278 0.000 0.999 136 R CA -0.126 56.093 56.100 0.197 0.000 1.082 136 R CB 0.471 30.876 30.300 0.175 0.000 1.246 136 R HN 0.451 nan 8.270 nan 0.000 0.553 137 H N 1.146 120.255 119.070 0.065 0.000 2.544 137 H HA 0.084 4.641 4.556 0.000 0.000 0.365 137 H C -1.262 174.120 175.328 0.091 0.000 1.268 137 H CA -1.946 54.134 56.048 0.053 0.000 1.400 137 H CB 1.279 31.062 29.762 0.034 0.000 1.538 137 H HN -0.069 nan 8.280 nan 0.000 0.597 138 P HA 0.084 nan 4.420 nan 0.000 0.245 138 P C 0.807 178.250 177.300 0.239 0.000 1.203 138 P CA 1.083 64.289 63.100 0.176 0.000 0.792 138 P CB 0.948 32.646 31.700 -0.003 0.000 0.997 139 G N 0.859 109.769 108.800 0.182 0.000 2.520 139 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 139 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 139 G C -0.133 174.830 174.900 0.105 0.000 1.161 139 G CA 0.150 45.336 45.100 0.142 0.000 0.946 139 G HN 0.651 nan 8.290 nan 0.000 0.565 140 S N 0.095 115.848 115.700 0.088 0.000 2.654 140 S HA 0.701 5.171 4.470 -0.000 0.000 0.283 140 S C 1.435 176.073 174.600 0.063 0.000 1.180 140 S CA 0.089 58.324 58.200 0.059 0.000 1.021 140 S CB 1.475 64.699 63.200 0.041 0.000 1.018 140 S HN 1.623 nan 8.310 nan 0.000 0.532 141 I N -1.325 119.263 120.570 0.030 0.000 4.082 141 I HA 0.550 4.720 4.170 -0.000 0.000 0.337 141 I C 0.765 176.866 176.117 -0.027 0.000 1.352 141 I CA -0.477 60.833 61.300 0.017 0.000 1.097 141 I CB -0.218 37.777 38.000 -0.008 0.000 1.048 141 I HN 0.739 nan 8.210 nan 0.000 0.393 142 G N 0.857 109.638 108.800 -0.031 0.000 2.664 142 G HA2 0.335 4.295 3.960 -0.000 0.000 0.303 142 G HA3 0.335 4.295 3.960 -0.000 0.000 0.303 142 G C -1.101 173.774 174.900 -0.042 0.000 1.243 142 G CA -0.394 44.658 45.100 -0.080 0.000 0.826 142 G HN 0.131 nan 8.290 nan 0.000 0.498 143 N N -1.325 117.338 118.700 -0.063 0.000 2.107 143 N HA 0.499 5.239 4.740 -0.000 0.000 0.230 143 N C 0.834 176.327 175.510 -0.029 0.000 1.139 143 N CA -0.416 52.617 53.050 -0.028 0.000 1.110 143 N CB 0.506 38.981 38.487 -0.021 0.000 1.474 143 N HN 0.213 nan 8.380 nan 0.000 0.525 144 R N -0.201 120.280 120.500 -0.031 0.000 3.167 144 R HA 0.270 4.610 4.340 -0.000 0.000 0.112 144 R C 0.688 176.970 176.300 -0.030 0.000 0.610 144 R CA -0.509 55.576 56.100 -0.025 0.000 0.397 144 R CB -0.588 29.703 30.300 -0.015 0.000 0.732 144 R HN -0.032 nan 8.270 nan 0.000 0.329 145 K N 1.362 121.750 120.400 -0.021 0.000 2.059 145 K HA -0.085 4.235 4.320 -0.000 0.000 0.212 145 K C 0.443 177.029 176.600 -0.023 0.000 1.050 145 K CA 1.972 58.247 56.287 -0.020 0.000 0.927 145 K CB -0.517 31.975 32.500 -0.013 0.000 0.714 145 K HN 0.710 nan 8.250 nan 0.000 0.447 146 T N -1.229 113.313 114.554 -0.020 0.000 2.812 146 T HA 0.343 4.693 4.350 -0.000 0.000 0.282 146 T C -1.621 173.066 174.700 -0.021 0.000 0.990 146 T CA -1.688 60.402 62.100 -0.018 0.000 0.960 146 T CB 2.304 71.169 68.868 -0.006 0.000 0.948 146 T HN -0.096 nan 8.240 nan 0.000 0.438 147 P HA 0.058 nan 4.420 nan 0.000 0.216 147 P C 1.179 178.442 177.300 -0.062 0.000 1.153 147 P CA 1.662 64.733 63.100 -0.050 0.000 0.848 147 P CB -0.468 31.174 31.700 -0.096 0.000 0.787 148 G N 1.002 109.753 108.800 -0.081 0.000 2.171 148 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.238 148 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.238 148 G C 0.104 174.954 174.900 -0.083 0.000 1.039 148 G CA 0.220 45.279 45.100 -0.068 0.000 0.759 148 G HN 0.776 nan 8.290 nan 0.000 0.501 149 R N -2.698 117.723 120.500 -0.132 0.000 2.826 149 R HA 0.760 5.100 4.340 -0.000 0.000 0.269 149 R C -1.450 174.712 176.300 -0.231 0.000 1.031 149 R CA -0.888 55.127 56.100 -0.141 0.000 0.900 149 R CB 1.018 31.249 30.300 -0.115 0.000 1.318 149 R HN 0.415 nan 8.270 nan 0.000 0.447 150 V N 1.511 121.301 119.914 -0.207 0.000 2.495 150 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 150 V C -0.737 175.227 176.094 -0.218 0.000 1.031 150 V CA -0.901 61.251 62.300 -0.247 0.000 0.871 150 V CB 1.162 32.914 31.823 -0.119 0.000 0.988 150 V HN 0.509 nan 8.190 nan 0.000 0.432 151 Y N 2.559 122.842 120.300 -0.029 0.000 2.861 151 Y HA -0.050 4.500 4.550 -0.000 0.000 0.344 151 Y C 1.544 177.420 175.900 -0.040 0.000 1.272 151 Y CA 0.287 58.366 58.100 -0.035 0.000 1.502 151 Y CB 0.235 38.668 38.460 -0.044 0.000 1.333 151 Y HN 0.595 nan 8.280 nan 0.000 0.634 152 K N 1.508 122.004 120.400 0.159 0.000 2.097 152 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 152 K C 1.725 178.346 176.600 0.035 0.000 1.050 152 K CA 1.400 57.725 56.287 0.064 0.000 0.938 152 K CB -0.432 32.096 32.500 0.046 0.000 0.718 152 K HN 0.877 nan 8.250 nan 0.000 0.442 153 G N 0.068 108.889 108.800 0.035 0.000 3.371 153 G HA2 0.004 3.964 3.960 -0.000 0.000 0.248 153 G HA3 0.004 3.964 3.960 -0.000 0.000 0.248 153 G C -0.174 174.679 174.900 -0.078 0.000 1.161 153 G CA -0.423 44.655 45.100 -0.036 0.000 0.796 153 G HN 0.168 nan 8.290 nan 0.000 0.539 154 K N 1.603 121.995 120.400 -0.014 0.000 2.518 154 K HA 0.065 4.385 4.320 -0.000 0.000 0.276 154 K C 0.263 176.756 176.600 -0.178 0.000 0.974 154 K CA 0.326 56.589 56.287 -0.040 0.000 0.986 154 K CB 0.462 32.971 32.500 0.015 0.000 0.901 154 K HN -0.046 nan 8.250 nan 0.000 0.497 155 K N 4.779 125.023 120.400 -0.261 0.000 2.172 155 K HA 0.321 4.641 4.320 -0.000 0.000 0.276 155 K C -0.110 176.321 176.600 -0.282 0.000 1.013 155 K CA -0.191 55.748 56.287 -0.579 0.000 0.913 155 K CB 1.400 33.417 32.500 -0.806 0.000 1.055 155 K HN 0.662 nan 8.250 nan 0.000 0.461 156 M N 0.224 119.738 119.600 -0.143 0.000 3.528 156 M HA 0.425 4.905 4.480 -0.000 0.000 0.379 156 M C -1.112 175.188 176.300 -0.001 0.000 1.684 156 M CA -0.841 54.411 55.300 -0.081 0.000 0.776 156 M CB 1.568 34.129 32.600 -0.065 0.000 2.539 156 M HN 0.634 nan 8.290 nan 0.000 0.445 157 A N 0.030 122.805 122.820 -0.076 0.000 2.312 157 A HA 0.921 5.241 4.320 -0.000 0.000 0.328 157 A C -0.280 177.059 177.584 -0.407 0.000 1.158 157 A CA 0.006 51.949 52.037 -0.158 0.000 0.821 157 A CB 0.910 19.890 19.000 -0.034 0.000 1.170 157 A HN 0.954 nan 8.150 nan 0.000 0.490 158 G N -0.247 108.171 108.800 -0.636 0.000 2.339 158 G HA2 0.369 4.329 3.960 -0.000 0.000 0.302 158 G HA3 0.369 4.329 3.960 -0.000 0.000 0.302 158 G C -0.823 173.852 174.900 -0.375 0.000 1.425 158 G CA -0.811 43.785 45.100 -0.840 0.000 0.899 158 G HN 1.191 nan 8.290 nan 0.000 0.619 159 H N -0.268 118.610 119.070 -0.321 0.000 3.204 159 H HA -0.044 4.512 4.556 0.000 0.000 0.278 159 H C -1.030 174.303 175.328 0.009 0.000 0.879 159 H CA 1.720 57.719 56.048 -0.080 0.000 1.410 159 H CB -0.109 29.636 29.762 -0.029 0.000 1.322 159 H HN 0.620 nan 8.280 nan 0.000 0.544 160 Y N 4.517 124.756 120.300 -0.102 0.000 2.354 160 Y HA 0.431 4.981 4.550 -0.000 0.000 0.330 160 Y C -0.031 175.806 175.900 -0.106 0.000 1.011 160 Y CA 0.322 58.362 58.100 -0.100 0.000 1.099 160 Y CB 0.951 39.289 38.460 -0.203 0.000 1.179 160 Y HN 1.038 nan 8.280 nan 0.000 0.442 161 G N 2.865 111.477 108.800 -0.313 0.000 2.592 161 G HA2 0.348 4.308 3.960 -0.000 0.000 0.684 161 G HA3 0.348 4.308 3.960 -0.000 0.000 0.684 161 G C 0.125 174.970 174.900 -0.092 0.000 1.291 161 G CA -0.177 44.676 45.100 -0.410 0.000 0.891 161 G HN 2.090 nan 8.290 nan 0.000 0.544 162 A N -1.056 121.711 122.820 -0.089 0.000 2.925 162 A HA 0.124 4.444 4.320 -0.000 0.000 0.265 162 A C 0.612 178.218 177.584 0.037 0.000 1.419 162 A CA 3.182 55.225 52.037 0.009 0.000 0.807 162 A CB -2.017 17.047 19.000 0.106 0.000 1.043 162 A HN 2.350 nan 8.150 nan 0.000 0.600 163 E N -0.979 119.221 120.200 -0.001 0.000 2.320 163 E HA 0.668 5.018 4.350 -0.000 0.000 0.264 163 E C 0.050 176.646 176.600 -0.008 0.000 0.923 163 E CA -1.246 55.158 56.400 0.007 0.000 0.796 163 E CB 1.067 30.780 29.700 0.022 0.000 1.262 163 E HN 0.485 nan 8.360 nan 0.000 0.428 164 R N 1.123 121.621 120.500 -0.003 0.000 2.522 164 R HA 0.246 4.586 4.340 -0.000 0.000 0.284 164 R C -1.200 175.096 176.300 -0.007 0.000 1.032 164 R CA -0.042 56.054 56.100 -0.006 0.000 1.049 164 R CB 0.479 30.777 30.300 -0.004 0.000 0.956 164 R HN 0.404 nan 8.270 nan 0.000 0.422 165 V N 3.600 123.506 119.914 -0.014 0.000 2.733 165 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 165 V C -0.797 175.285 176.094 -0.019 0.000 1.084 165 V CA -0.782 61.510 62.300 -0.014 0.000 0.905 165 V CB 2.553 34.362 31.823 -0.023 0.000 1.010 165 V HN 0.894 nan 8.190 nan 0.000 0.424 166 T N 3.584 118.129 114.554 -0.015 0.000 2.824 166 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 166 T C -0.598 174.090 174.700 -0.020 0.000 0.993 166 T CA -0.417 61.670 62.100 -0.021 0.000 0.967 166 T CB 1.926 70.783 68.868 -0.017 0.000 0.960 166 T HN 0.586 nan 8.240 nan 0.000 0.441 167 V N 4.507 124.404 119.914 -0.029 0.000 2.850 167 V HA 0.789 4.909 4.120 -0.000 0.000 0.315 167 V C -0.971 175.104 176.094 -0.031 0.000 1.064 167 V CA -0.898 61.385 62.300 -0.028 0.000 0.979 167 V CB 1.574 33.377 31.823 -0.034 0.000 1.039 167 V HN 0.916 nan 8.190 nan 0.000 0.452 168 M N 3.230 122.814 119.600 -0.026 0.000 2.658 168 M HA 0.513 4.993 4.480 -0.000 0.000 0.295 168 M C 0.394 176.677 176.300 -0.027 0.000 1.248 168 M CA -0.763 54.521 55.300 -0.026 0.000 0.843 168 M CB 1.554 34.145 32.600 -0.016 0.000 1.749 168 M HN 0.732 nan 8.290 nan 0.000 0.464 169 N N 0.563 119.247 118.700 -0.027 0.000 2.693 169 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 169 N C -1.545 173.945 175.510 -0.034 0.000 1.119 169 N CA 0.326 53.362 53.050 -0.023 0.000 0.717 169 N CB -1.021 37.458 38.487 -0.013 0.000 1.071 169 N HN 0.463 nan 8.380 nan 0.000 0.555 170 L N 1.169 122.361 121.223 -0.051 0.000 2.462 170 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 170 L C 1.229 178.059 176.870 -0.065 0.000 1.166 170 L CA 0.469 55.273 54.840 -0.060 0.000 0.880 170 L CB 0.447 42.459 42.059 -0.078 0.000 1.142 170 L HN 0.194 nan 8.230 nan 0.000 0.473 171 E N 2.709 122.878 120.200 -0.052 0.000 2.384 171 E HA 0.180 4.530 4.350 -0.000 0.000 0.266 171 E C -1.039 175.523 176.600 -0.064 0.000 1.012 171 E CA -0.595 55.778 56.400 -0.046 0.000 0.901 171 E CB 0.887 30.568 29.700 -0.031 0.000 0.967 171 E HN 0.371 nan 8.360 nan 0.000 0.435 172 V N 5.868 125.745 119.914 -0.062 0.000 2.389 172 V HA 0.120 4.240 4.120 -0.000 0.000 0.264 172 V C 0.243 176.314 176.094 -0.039 0.000 1.049 172 V CA -0.525 61.730 62.300 -0.076 0.000 0.932 172 V CB 0.829 32.603 31.823 -0.082 0.000 1.011 172 V HN 0.480 nan 8.190 nan 0.000 0.475 173 V N 3.085 122.973 119.914 -0.043 0.000 2.997 173 V HA 0.316 4.436 4.120 -0.000 0.000 0.311 173 V C 0.490 176.573 176.094 -0.018 0.000 1.066 173 V CA -0.850 61.434 62.300 -0.026 0.000 1.039 173 V CB 1.396 33.199 31.823 -0.034 0.000 1.081 173 V HN 0.932 nan 8.190 nan 0.000 0.467 174 D N 1.110 121.507 120.400 -0.004 0.000 2.886 174 D HA -0.079 4.561 4.640 -0.000 0.000 0.164 174 D C -0.458 175.844 176.300 0.004 0.000 1.042 174 D CA 1.160 55.163 54.000 0.005 0.000 0.674 174 D CB 0.300 41.105 40.800 0.008 0.000 1.075 174 D HN 0.765 nan 8.370 nan 0.000 0.472 175 V N 0.895 120.820 119.914 0.018 0.000 2.577 175 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 175 V C -0.057 176.055 176.094 0.030 0.000 1.042 175 V CA -1.069 61.246 62.300 0.025 0.000 0.872 175 V CB 1.696 33.548 31.823 0.048 0.000 0.998 175 V HN 0.354 nan 8.190 nan 0.000 0.423 176 I N 8.636 129.222 120.570 0.026 0.000 2.241 176 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 176 I C -0.863 175.275 176.117 0.035 0.000 1.145 176 I CA -1.971 59.345 61.300 0.028 0.000 1.261 176 I CB 0.909 38.923 38.000 0.023 0.000 1.475 176 I HN 0.537 nan 8.210 nan 0.000 0.533 177 P HA -0.256 nan 4.420 nan 0.000 0.213 177 P C 1.437 178.760 177.300 0.038 0.000 1.170 177 P CA 1.433 64.558 63.100 0.041 0.000 0.898 177 P CB 0.381 32.104 31.700 0.038 0.000 0.787 178 E N 0.905 121.124 120.200 0.032 0.000 2.136 178 E HA -0.258 4.092 4.350 -0.000 0.000 0.208 178 E C 1.920 178.539 176.600 0.031 0.000 1.035 178 E CA 2.213 58.630 56.400 0.029 0.000 0.838 178 E CB -0.978 28.736 29.700 0.024 0.000 0.748 178 E HN 0.153 nan 8.360 nan 0.000 0.459 179 E N -0.571 119.648 120.200 0.031 0.000 2.452 179 E HA 0.143 4.493 4.350 -0.000 0.000 0.197 179 E C -0.361 176.265 176.600 0.043 0.000 1.022 179 E CA 0.399 56.819 56.400 0.033 0.000 0.890 179 E CB 0.431 30.148 29.700 0.027 0.000 0.918 179 E HN 0.326 nan 8.360 nan 0.000 0.496 180 N N 0.346 119.074 118.700 0.048 0.000 2.929 180 N HA -0.120 4.620 4.740 -0.000 0.000 0.246 180 N C -1.544 173.999 175.510 0.054 0.000 1.111 180 N CA 0.350 53.437 53.050 0.061 0.000 0.679 180 N CB -0.942 37.593 38.487 0.080 0.000 1.008 180 N HN 0.038 nan 8.380 nan 0.000 0.559 181 L N 0.684 121.929 121.223 0.038 0.000 2.362 181 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 181 L C 0.258 177.132 176.870 0.007 0.000 1.002 181 L CA -0.690 54.163 54.840 0.021 0.000 0.818 181 L CB 1.587 43.655 42.059 0.015 0.000 1.298 181 L HN 0.086 nan 8.230 nan 0.000 0.420 182 L N 2.858 124.069 121.223 -0.020 0.000 2.322 182 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 182 L C -0.844 175.987 176.870 -0.065 0.000 1.014 182 L CA -0.256 54.552 54.840 -0.054 0.000 0.815 182 L CB 1.696 43.686 42.059 -0.114 0.000 1.247 182 L HN 0.376 nan 8.230 nan 0.000 0.421 183 L N 4.962 126.148 121.223 -0.062 0.000 2.325 183 L HA 0.748 5.088 4.340 -0.000 0.000 0.278 183 L C -0.526 176.295 176.870 -0.082 0.000 1.023 183 L CA -0.221 54.583 54.840 -0.061 0.000 0.811 183 L CB 1.981 44.014 42.059 -0.042 0.000 1.249 183 L HN 0.358 nan 8.230 nan 0.000 0.431 184 V N 2.140 122.005 119.914 -0.083 0.000 3.078 184 V HA 0.413 4.533 4.120 -0.000 0.000 0.311 184 V C -0.144 175.906 176.094 -0.073 0.000 1.138 184 V CA -1.200 61.046 62.300 -0.091 0.000 1.007 184 V CB 2.440 34.195 31.823 -0.113 0.000 1.045 184 V HN 0.453 nan 8.190 nan 0.000 0.432 185 K N 2.532 122.891 120.400 -0.068 0.000 2.034 185 K HA 0.283 4.603 4.320 -0.000 0.000 0.225 185 K C 1.019 177.586 176.600 -0.055 0.000 1.190 185 K CA 1.040 57.293 56.287 -0.057 0.000 1.152 185 K CB -0.524 31.947 32.500 -0.048 0.000 1.300 185 K HN 1.080 nan 8.250 nan 0.000 0.268 186 G N 2.586 111.352 108.800 -0.057 0.000 2.687 186 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.303 186 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.303 186 G C 0.218 175.089 174.900 -0.049 0.000 1.209 186 G CA 0.250 45.319 45.100 -0.052 0.000 0.968 186 G HN 0.812 nan 8.290 nan 0.000 0.549 187 A N -0.837 121.957 122.820 -0.043 0.000 2.655 187 A HA 0.458 4.778 4.320 -0.000 0.000 0.226 187 A C 0.746 178.302 177.584 -0.047 0.000 1.081 187 A CA 2.225 54.238 52.037 -0.041 0.000 0.802 187 A CB 0.087 19.065 19.000 -0.036 0.000 0.973 187 A HN 2.518 nan 8.150 nan 0.000 0.501 188 V N 4.305 124.192 119.914 -0.045 0.000 2.912 188 V HA 0.303 4.423 4.120 -0.000 0.000 0.238 188 V C -2.696 173.371 176.094 -0.046 0.000 1.859 188 V CA -0.635 61.635 62.300 -0.049 0.000 0.800 188 V CB 1.587 33.377 31.823 -0.055 0.000 1.233 188 V HN 1.121 nan 8.190 nan 0.000 0.523 189 P HA 0.566 nan 4.420 nan 0.000 0.268 189 P C 0.273 177.546 177.300 -0.045 0.000 1.205 189 P CA 1.704 64.776 63.100 -0.047 0.000 0.771 189 P CB 1.209 32.882 31.700 -0.044 0.000 0.858 190 G N 2.655 111.425 108.800 -0.050 0.000 2.619 190 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 190 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 190 G C -3.216 171.661 174.900 -0.039 0.000 1.256 190 G CA -0.838 44.236 45.100 -0.043 0.000 0.826 190 G HN 0.623 nan 8.290 nan 0.000 0.619 191 P HA 0.265 nan 4.420 nan 0.000 0.281 191 P C -0.039 177.249 177.300 -0.019 0.000 1.249 191 P CA -0.635 62.448 63.100 -0.029 0.000 0.810 191 P CB 0.860 32.543 31.700 -0.028 0.000 1.008 192 N N 0.193 118.882 118.700 -0.017 0.000 2.454 192 N HA 0.251 4.991 4.740 -0.000 0.000 0.260 192 N C 1.215 176.723 175.510 -0.004 0.000 1.218 192 N CA 0.916 53.960 53.050 -0.011 0.000 0.904 192 N CB -0.122 38.358 38.487 -0.011 0.000 1.065 192 N HN 0.789 nan 8.380 nan 0.000 0.462 193 G N 0.795 109.599 108.800 0.006 0.000 2.179 193 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 193 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 193 G C 0.379 175.291 174.900 0.020 0.000 0.990 193 G CA -0.260 44.848 45.100 0.013 0.000 0.646 193 G HN 0.832 nan 8.290 nan 0.000 0.517 194 G N -0.405 108.404 108.800 0.015 0.000 2.476 194 G HA2 0.640 4.600 3.960 -0.000 0.000 0.269 194 G HA3 0.640 4.600 3.960 -0.000 0.000 0.269 194 G C -0.002 174.920 174.900 0.038 0.000 1.195 194 G CA -0.219 44.892 45.100 0.018 0.000 0.843 194 G HN 0.945 nan 8.290 nan 0.000 0.545 195 L N 1.909 123.160 121.223 0.045 0.000 2.380 195 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 195 L C 0.262 177.146 176.870 0.022 0.000 1.138 195 L CA -0.316 54.565 54.840 0.068 0.000 0.832 195 L CB 1.159 43.265 42.059 0.079 0.000 1.124 195 L HN 0.550 nan 8.230 nan 0.000 0.454 196 V N 4.091 124.004 119.914 -0.002 0.000 2.971 196 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 196 V C -0.825 175.213 176.094 -0.094 0.000 1.130 196 V CA -0.864 61.408 62.300 -0.047 0.000 0.964 196 V CB 1.755 33.544 31.823 -0.057 0.000 1.029 196 V HN 0.899 nan 8.190 nan 0.000 0.427 197 I N 3.099 123.616 120.570 -0.089 0.000 2.439 197 I HA 0.771 4.941 4.170 -0.000 0.000 0.285 197 I C -1.430 174.625 176.117 -0.103 0.000 1.021 197 I CA -0.737 60.498 61.300 -0.108 0.000 1.091 197 I CB 1.859 39.815 38.000 -0.074 0.000 1.242 197 I HN 0.566 nan 8.210 nan 0.000 0.439 198 V N 7.881 127.722 119.914 -0.121 0.000 2.472 198 V HA 0.598 4.718 4.120 -0.000 0.000 0.290 198 V C 0.123 176.197 176.094 -0.033 0.000 1.037 198 V CA -0.406 61.815 62.300 -0.132 0.000 0.908 198 V CB 1.716 33.377 31.823 -0.271 0.000 0.985 198 V HN 0.791 nan 8.190 nan 0.000 0.454 199 R N 2.115 122.603 120.500 -0.019 0.000 2.837 199 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 199 R C -0.635 175.722 176.300 0.094 0.000 0.993 199 R CA -0.952 55.171 56.100 0.039 0.000 0.931 199 R CB 2.282 32.565 30.300 -0.029 0.000 1.206 199 R HN 0.802 nan 8.270 nan 0.000 0.474 200 E N 0.755 121.031 120.200 0.128 0.000 2.436 200 E HA -0.028 4.322 4.350 -0.000 0.000 0.262 200 E C -0.306 176.327 176.600 0.055 0.000 1.063 200 E CA 0.255 56.737 56.400 0.136 0.000 0.944 200 E CB 0.921 30.671 29.700 0.083 0.000 0.950 200 E HN 0.413 nan 8.360 nan 0.000 0.444 201 T N 1.957 116.536 114.554 0.042 0.000 2.865 201 T HA 0.345 4.695 4.350 -0.000 0.000 0.302 201 T C -0.842 173.869 174.700 0.018 0.000 1.078 201 T CA -0.467 61.642 62.100 0.016 0.000 0.942 201 T CB 0.494 69.364 68.868 0.004 0.000 1.387 201 T HN 0.308 nan 8.240 nan 0.000 0.557 202 K N 0.726 121.132 120.400 0.011 0.000 2.426 202 K HA 0.526 4.846 4.320 -0.000 0.000 0.254 202 K C -0.376 176.230 176.600 0.010 0.000 0.936 202 K CA -0.620 55.674 56.287 0.013 0.000 0.801 202 K CB 1.607 34.114 32.500 0.011 0.000 1.139 202 K HN 0.509 nan 8.250 nan 0.000 0.424 203 K N 0.629 121.036 120.400 0.012 0.000 1.999 203 K HA 0.254 4.574 4.320 -0.000 0.000 0.135 203 K C -0.416 176.192 176.600 0.012 0.000 1.975 203 K CA 0.787 57.080 56.287 0.010 0.000 0.980 203 K CB -0.505 32.000 32.500 0.008 0.000 2.013 203 K HN 0.391 nan 8.250 nan 0.000 0.408 204 A N 0.675 123.504 122.820 0.015 0.000 1.936 204 A HA 0.931 5.251 4.320 -0.000 0.000 0.197 204 A C 0.169 177.763 177.584 0.017 0.000 2.189 204 A CA 0.529 52.575 52.037 0.016 0.000 1.491 204 A CB 0.098 19.110 19.000 0.020 0.000 1.021 204 A HN 0.938 nan 8.150 nan 0.000 0.537 205 A N 0.000 122.833 122.820 0.021 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486