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 2dw7_1_K DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 5.346 125.256 119.914 -0.007 0.000 2.419 3 V HA 0.716 4.836 4.120 0.001 0.000 0.287 3 V C -0.037 176.050 176.094 -0.012 0.000 1.017 3 V CA -0.521 61.772 62.300 -0.011 0.000 0.844 3 V CB 1.267 33.081 31.823 -0.016 0.000 1.011 3 V HN 0.858 nan 8.190 nan 0.000 0.429 4 R N 4.302 124.796 120.500 -0.010 0.000 2.668 4 R HA 0.634 4.975 4.340 0.001 0.000 0.272 4 R C -1.577 174.717 176.300 -0.009 0.000 1.019 4 R CA -0.843 55.251 56.100 -0.009 0.000 0.894 4 R CB 2.041 32.338 30.300 -0.005 0.000 1.228 4 R HN 0.625 nan 8.270 nan 0.000 0.460 5 I N 5.687 126.252 120.570 -0.009 0.000 2.294 5 I HA 0.069 4.239 4.170 0.001 0.000 0.295 5 I C 1.624 177.739 176.117 -0.002 0.000 1.098 5 I CA -0.359 60.936 61.300 -0.008 0.000 1.277 5 I CB 1.524 39.520 38.000 -0.007 0.000 1.434 5 I HN 0.586 nan 8.210 nan 0.000 0.498 6 V N 1.338 121.251 119.914 -0.001 0.000 2.871 6 V HA 0.094 4.215 4.120 0.001 0.000 0.256 6 V C 0.430 176.527 176.094 0.006 0.000 1.082 6 V CA 1.101 63.402 62.300 0.003 0.000 1.105 6 V CB -0.342 31.484 31.823 0.004 0.000 0.713 6 V HN 0.744 nan 8.190 nan 0.000 0.473 7 D N -1.854 118.550 120.400 0.006 0.000 2.648 7 D HA 0.507 5.148 4.640 0.001 0.000 0.244 7 D C -1.553 174.755 176.300 0.014 0.000 1.244 7 D CA -0.246 53.761 54.000 0.012 0.000 0.772 7 D CB 2.487 43.296 40.800 0.015 0.000 1.379 7 D HN -0.078 nan 8.370 nan 0.000 0.428 8 V N 2.874 122.801 119.914 0.022 0.000 2.439 8 V HA 0.475 4.595 4.120 0.001 0.000 0.277 8 V C 0.003 176.120 176.094 0.039 0.000 1.008 8 V CA -0.670 61.649 62.300 0.031 0.000 0.846 8 V CB 1.093 32.937 31.823 0.036 0.000 1.031 8 V HN 0.381 nan 8.190 nan 0.000 0.441 9 R N 2.685 123.213 120.500 0.047 0.000 2.457 9 R HA 0.717 5.057 4.340 0.001 0.000 0.284 9 R C -0.368 175.970 176.300 0.064 0.000 1.024 9 R CA -0.561 55.571 56.100 0.053 0.000 1.025 9 R CB 1.832 32.167 30.300 0.059 0.000 1.063 9 R HN 0.635 nan 8.270 nan 0.000 0.493 10 E N 2.445 122.676 120.200 0.051 0.000 2.331 10 E HA 0.341 4.692 4.350 0.001 0.000 0.275 10 E C -1.742 174.877 176.600 0.031 0.000 0.895 10 E CA -0.915 55.513 56.400 0.047 0.000 0.753 10 E CB 2.116 31.841 29.700 0.041 0.000 1.216 10 E HN 0.352 nan 8.360 nan 0.000 0.434 11 I N 1.835 122.418 120.570 0.022 0.000 2.619 11 I HA 0.327 4.498 4.170 0.001 0.000 0.292 11 I C -1.037 175.068 176.117 -0.020 0.000 1.100 11 I CA -0.244 61.059 61.300 0.005 0.000 1.043 11 I CB 2.247 40.252 38.000 0.008 0.000 1.239 11 I HN 0.370 nan 8.210 nan 0.000 0.420 12 T N 7.051 121.591 114.554 -0.023 0.000 2.727 12 T HA 0.379 4.729 4.350 0.001 0.000 0.298 12 T C -0.151 174.514 174.700 -0.058 0.000 0.942 12 T CA -0.590 61.485 62.100 -0.041 0.000 0.997 12 T CB 0.048 68.904 68.868 -0.020 0.000 0.917 12 T HN 0.274 nan 8.240 nan 0.000 0.487 13 K N 4.953 125.279 120.400 -0.125 0.000 2.130 13 K HA 0.401 4.722 4.320 0.001 0.000 0.268 13 K C -2.493 174.046 176.600 -0.102 0.000 0.983 13 K CA -2.559 53.650 56.287 -0.132 0.000 0.893 13 K CB 1.405 33.732 32.500 -0.288 0.000 1.066 13 K HN 0.314 nan 8.250 nan 0.000 0.450 14 P HA 0.320 nan 4.420 nan 0.000 0.290 14 P C 0.020 177.348 177.300 0.046 0.000 1.276 14 P CA -0.410 62.700 63.100 0.016 0.000 0.808 14 P CB 0.518 32.237 31.700 0.033 0.000 0.966 15 I N -0.775 119.841 120.570 0.076 0.000 3.376 15 I HA 0.222 4.393 4.170 0.001 0.000 0.326 15 I C 0.090 176.337 176.117 0.216 0.000 1.538 15 I CA -0.622 60.777 61.300 0.165 0.000 0.989 15 I CB 0.285 38.410 38.000 0.209 0.000 1.413 15 I HN 0.024 nan 8.210 nan 0.000 0.547 16 S N 1.382 117.170 115.700 0.147 0.000 2.632 16 S HA 0.833 5.304 4.470 0.001 0.000 0.267 16 S C 0.280 174.946 174.600 0.111 0.000 1.276 16 S CA 0.107 58.402 58.200 0.158 0.000 0.998 16 S CB 1.588 64.862 63.200 0.123 0.000 0.953 16 S HN 0.732 nan 8.310 nan 0.000 0.547 17 S N -0.849 114.925 115.700 0.124 0.000 2.688 17 S HA 0.411 4.882 4.470 0.001 0.000 0.266 17 S C -3.239 171.426 174.600 0.108 0.000 1.061 17 S CA -1.018 57.236 58.200 0.090 0.000 0.844 17 S CB 0.421 63.636 63.200 0.025 0.000 1.103 17 S HN 0.393 nan 8.310 nan 0.000 0.471 18 P HA 0.283 nan 4.420 nan 0.000 0.253 18 P C 0.455 177.760 177.300 0.009 0.000 1.260 18 P CA -0.213 62.860 63.100 -0.045 0.000 0.800 18 P CB -0.588 30.902 31.700 -0.350 0.000 1.162 19 I N -1.809 118.838 120.570 0.128 0.000 2.710 19 I HA 0.170 4.341 4.170 0.001 0.000 0.286 19 I C 0.275 176.524 176.117 0.220 0.000 1.181 19 I CA -0.099 61.266 61.300 0.108 0.000 1.430 19 I CB 0.531 38.279 38.000 -0.420 0.000 1.367 19 I HN -0.131 nan 8.210 nan 0.000 0.577 20 R N 4.558 125.294 120.500 0.394 0.000 2.725 20 R HA 0.493 4.834 4.340 0.001 0.000 0.277 20 R C -1.428 175.264 176.300 0.654 0.000 0.987 20 R CA -0.687 55.705 56.100 0.487 0.000 0.901 20 R CB 1.786 32.274 30.300 0.313 0.000 1.207 20 R HN 0.999 nan 8.270 nan 0.000 0.463 21 N N 1.706 120.765 118.700 0.598 0.000 2.653 21 N HA 0.341 5.081 4.740 0.001 0.000 0.294 21 N C 0.317 176.052 175.510 0.375 0.000 1.305 21 N CA -0.341 53.023 53.050 0.523 0.000 0.827 21 N CB 0.996 39.754 38.487 0.452 0.000 1.415 21 N HN 0.516 nan 8.380 nan 0.000 0.546 22 A N -1.590 121.412 122.820 0.303 0.000 2.186 22 A HA -0.115 4.206 4.320 0.001 0.000 0.219 22 A C 1.089 178.769 177.584 0.159 0.000 1.159 22 A CA 1.215 53.357 52.037 0.176 0.000 0.680 22 A CB -1.066 18.002 19.000 0.113 0.000 0.787 22 A HN 0.708 nan 8.150 nan 0.000 0.467 23 Y N -2.431 117.931 120.300 0.103 0.000 2.664 23 Y HA 0.469 5.020 4.550 0.001 0.000 0.278 23 Y C 0.209 176.158 175.900 0.082 0.000 1.130 23 Y CA -0.109 58.033 58.100 0.071 0.000 1.260 23 Y CB 0.704 39.193 38.460 0.048 0.000 1.369 23 Y HN 0.161 nan 8.280 nan 0.000 0.499 24 I N 0.195 120.956 120.570 0.319 0.000 3.042 24 I HA 0.248 4.418 4.170 0.001 0.000 0.310 24 I C -1.319 174.955 176.117 0.262 0.000 1.117 24 I CA -0.855 60.570 61.300 0.207 0.000 1.003 24 I CB 1.914 39.957 38.000 0.073 0.000 1.228 24 I HN 0.120 nan 8.210 nan 0.000 0.443 25 D N 1.514 122.026 120.400 0.187 0.000 2.433 25 D HA 0.361 5.002 4.640 0.001 0.000 0.236 25 D C -0.630 175.811 176.300 0.235 0.000 1.026 25 D CA -0.368 53.813 54.000 0.302 0.000 0.884 25 D CB 0.910 41.823 40.800 0.188 0.000 1.384 25 D HN 0.206 nan 8.370 nan 0.000 0.477 26 F N 0.774 120.767 119.950 0.072 0.000 2.701 26 F HA 0.206 4.734 4.527 0.001 0.000 0.295 26 F C 2.063 177.899 175.800 0.060 0.000 1.165 26 F CA -0.362 57.669 58.000 0.052 0.000 1.399 26 F CB -0.422 38.607 39.000 0.048 0.000 0.996 26 F HN 0.382 nan 8.300 nan 0.000 0.513 27 T N -0.155 114.508 114.554 0.182 0.000 2.685 27 T HA -0.192 4.158 4.350 0.001 0.000 0.268 27 T C 1.827 176.600 174.700 0.121 0.000 1.034 27 T CA 1.549 63.724 62.100 0.125 0.000 1.149 27 T CB -0.013 68.907 68.868 0.087 0.000 0.860 27 T HN 0.064 nan 8.240 nan 0.000 0.449 28 K N -0.049 120.439 120.400 0.148 0.000 2.438 28 K HA 0.331 4.651 4.320 0.001 0.000 0.205 28 K C 0.094 176.851 176.600 0.262 0.000 1.033 28 K CA -0.328 56.062 56.287 0.172 0.000 1.089 28 K CB 0.170 32.757 32.500 0.143 0.000 0.857 28 K HN 0.279 nan 8.250 nan 0.000 0.522 29 M N 2.333 122.029 119.600 0.159 0.000 2.251 29 M HA -0.031 4.450 4.480 0.001 0.000 0.343 29 M C 0.261 176.598 176.300 0.062 0.000 1.245 29 M CA 0.652 55.947 55.300 -0.008 0.000 1.061 29 M CB 0.205 32.788 32.600 -0.028 0.000 1.723 29 M HN 0.325 nan 8.290 nan 0.000 0.449 30 T N 0.778 115.349 114.554 0.028 0.000 2.804 30 T HA 0.861 5.211 4.350 0.001 0.000 0.290 30 T C -0.490 174.168 174.700 -0.071 0.000 1.099 30 T CA -0.782 61.327 62.100 0.016 0.000 1.011 30 T CB 1.806 70.721 68.868 0.079 0.000 1.291 30 T HN 0.745 nan 8.240 nan 0.000 0.523 31 T N -0.367 114.117 114.554 -0.117 0.000 2.885 31 T HA 0.579 4.930 4.350 0.001 0.000 0.322 31 T C -1.396 173.214 174.700 -0.150 0.000 1.387 31 T CA -0.538 61.470 62.100 -0.154 0.000 1.041 31 T CB 1.700 70.411 68.868 -0.261 0.000 1.287 31 T HN 0.736 nan 8.240 nan 0.000 0.491 32 S N 2.471 118.123 115.700 -0.081 0.000 2.457 32 S HA 0.632 5.103 4.470 0.001 0.000 0.289 32 S C -0.727 173.865 174.600 -0.012 0.000 1.163 32 S CA -0.586 57.587 58.200 -0.045 0.000 1.078 32 S CB 0.845 64.041 63.200 -0.007 0.000 0.987 32 S HN 0.626 nan 8.310 nan 0.000 0.482 33 L N 5.830 127.043 121.223 -0.017 0.000 2.272 33 L HA 0.639 4.980 4.340 0.001 0.000 0.289 33 L C -0.905 176.024 176.870 0.098 0.000 1.032 33 L CA -0.167 54.707 54.840 0.057 0.000 0.810 33 L CB 0.983 43.054 42.059 0.020 0.000 1.205 33 L HN 0.415 nan 8.230 nan 0.000 0.422 34 V N 4.170 124.173 119.914 0.149 0.000 2.715 34 V HA 0.917 5.038 4.120 0.001 0.000 0.310 34 V C -0.175 176.045 176.094 0.210 0.000 1.054 34 V CA -0.440 61.946 62.300 0.143 0.000 0.928 34 V CB 1.680 33.566 31.823 0.104 0.000 1.007 34 V HN 0.936 nan 8.190 nan 0.000 0.437 35 A N 3.219 126.132 122.820 0.156 0.000 2.359 35 A HA 0.787 5.108 4.320 0.001 0.000 0.303 35 A C -1.145 176.442 177.584 0.005 0.000 1.066 35 A CA -0.472 51.623 52.037 0.097 0.000 0.730 35 A CB 1.741 20.851 19.000 0.184 0.000 1.211 35 A HN 0.628 nan 8.150 nan 0.000 0.439 36 V N 3.868 123.743 119.914 -0.066 0.000 2.294 36 V HA 0.253 4.374 4.120 0.001 0.000 0.272 36 V C -0.108 175.939 176.094 -0.078 0.000 1.027 36 V CA -0.389 61.886 62.300 -0.042 0.000 0.823 36 V CB 1.115 32.925 31.823 -0.021 0.000 1.030 36 V HN 0.638 nan 8.190 nan 0.000 0.457 37 V N 5.365 125.254 119.914 -0.043 0.000 2.432 37 V HA 0.432 4.553 4.120 0.001 0.000 0.271 37 V C 0.781 176.862 176.094 -0.021 0.000 1.046 37 V CA -0.092 62.187 62.300 -0.035 0.000 0.945 37 V CB 1.379 33.198 31.823 -0.006 0.000 0.992 37 V HN 0.974 nan 8.190 nan 0.000 0.471 38 T N 0.258 114.799 114.554 -0.022 0.000 2.922 38 T HA 0.430 4.780 4.350 0.001 0.000 0.281 38 T C 0.397 175.095 174.700 -0.003 0.000 1.005 38 T CA -0.220 61.872 62.100 -0.013 0.000 0.982 38 T CB 1.806 70.664 68.868 -0.017 0.000 1.158 38 T HN 0.662 nan 8.240 nan 0.000 0.566 39 D N -0.642 119.757 120.400 -0.002 0.000 2.398 39 D HA 0.131 4.772 4.640 0.001 0.000 0.210 39 D C 0.354 176.656 176.300 0.004 0.000 1.094 39 D CA -0.276 53.726 54.000 0.003 0.000 0.839 39 D CB -0.473 40.328 40.800 0.002 0.000 0.963 39 D HN 0.348 nan 8.370 nan 0.000 0.506 40 V N 1.078 120.993 119.914 0.001 0.000 2.686 40 V HA 0.209 4.329 4.120 0.001 0.000 0.295 40 V C 0.328 176.428 176.094 0.009 0.000 1.055 40 V CA -0.748 61.554 62.300 0.003 0.000 1.050 40 V CB 1.788 33.610 31.823 -0.002 0.000 0.984 40 V HN 0.112 nan 8.190 nan 0.000 0.482 41 V N 6.832 126.753 119.914 0.011 0.000 2.448 41 V HA 0.678 4.799 4.120 0.001 0.000 0.295 41 V C -0.484 175.619 176.094 0.016 0.000 1.025 41 V CA -0.548 61.761 62.300 0.016 0.000 0.859 41 V CB 1.483 33.316 31.823 0.017 0.000 0.988 41 V HN 0.879 nan 8.190 nan 0.000 0.431 42 R N 5.038 125.550 120.500 0.020 0.000 2.532 42 R HA 0.474 4.814 4.340 0.001 0.000 0.297 42 R C -0.593 175.721 176.300 0.024 0.000 0.984 42 R CA -0.446 55.666 56.100 0.019 0.000 0.884 42 R CB 1.659 31.970 30.300 0.017 0.000 1.182 42 R HN 0.871 nan 8.270 nan 0.000 0.442 43 E N 0.954 121.166 120.200 0.021 0.000 2.553 43 E HA -0.195 4.156 4.350 0.001 0.000 0.264 43 E C 0.636 177.252 176.600 0.028 0.000 1.068 43 E CA 1.051 57.465 56.400 0.023 0.000 0.774 43 E CB -1.755 27.960 29.700 0.025 0.000 1.349 43 E HN 1.147 nan 8.360 nan 0.000 0.404 44 G N 0.084 108.899 108.800 0.025 0.000 2.200 44 G HA2 -0.403 3.557 3.960 0.001 0.000 0.267 44 G HA3 -0.403 3.557 3.960 0.001 0.000 0.267 44 G C 0.264 175.184 174.900 0.034 0.000 0.993 44 G CA 1.401 46.517 45.100 0.026 0.000 0.701 44 G HN 0.388 nan 8.290 nan 0.000 0.524 45 K N 0.206 120.629 120.400 0.040 0.000 2.324 45 K HA 0.472 4.793 4.320 0.001 0.000 0.253 45 K C 0.924 177.553 176.600 0.049 0.000 0.932 45 K CA -1.225 55.094 56.287 0.052 0.000 0.799 45 K CB 0.959 33.500 32.500 0.069 0.000 1.154 45 K HN 0.389 nan 8.250 nan 0.000 0.425 46 R N 2.127 122.657 120.500 0.050 0.000 2.537 46 R HA 0.125 4.466 4.340 0.001 0.000 0.280 46 R C -0.252 176.075 176.300 0.045 0.000 1.058 46 R CA -0.583 55.541 56.100 0.040 0.000 1.057 46 R CB 0.755 31.076 30.300 0.036 0.000 0.973 46 R HN 0.257 nan 8.270 nan 0.000 0.438 47 V N 4.633 124.563 119.914 0.027 0.000 2.488 47 V HA 0.292 4.413 4.120 0.001 0.000 0.277 47 V C -0.553 175.531 176.094 -0.016 0.000 1.046 47 V CA -0.260 62.052 62.300 0.020 0.000 0.986 47 V CB 1.184 33.014 31.823 0.012 0.000 0.989 47 V HN 0.628 nan 8.190 nan 0.000 0.475 48 V N 6.495 126.379 119.914 -0.051 0.000 2.531 48 V HA 0.698 4.819 4.120 0.001 0.000 0.301 48 V C 0.669 176.522 176.094 -0.403 0.000 1.034 48 V CA -0.044 62.126 62.300 -0.218 0.000 0.865 48 V CB 1.608 33.279 31.823 -0.252 0.000 0.995 48 V HN 1.068 nan 8.190 nan 0.000 0.424 49 G N 2.903 111.502 108.800 -0.336 0.000 2.377 49 G HA2 0.608 4.569 3.960 0.001 0.000 0.299 49 G HA3 0.608 4.569 3.960 0.001 0.000 0.299 49 G C -1.511 173.186 174.900 -0.339 0.000 1.150 49 G CA -0.108 44.863 45.100 -0.214 0.000 0.847 49 G HN 0.464 nan 8.290 nan 0.000 0.501 50 Y N -0.350 120.126 120.300 0.294 0.000 2.570 50 Y HA 0.776 5.327 4.550 0.001 0.000 0.345 50 Y C 0.678 176.772 175.900 0.322 0.000 1.014 50 Y CA -0.436 57.828 58.100 0.273 0.000 1.063 50 Y CB 2.808 41.427 38.460 0.264 0.000 1.272 50 Y HN 0.913 nan 8.280 nan 0.000 0.477 51 G N 0.669 109.680 108.800 0.351 0.000 2.547 51 G HA2 0.604 4.565 3.960 0.001 0.000 0.291 51 G HA3 0.604 4.565 3.960 0.001 0.000 0.291 51 G C -2.157 172.828 174.900 0.141 0.000 1.471 51 G CA -0.865 44.338 45.100 0.171 0.000 0.798 51 G HN 0.666 nan 8.290 nan 0.000 0.504 52 F N -0.737 119.210 119.950 -0.006 0.000 2.678 52 F HA 0.649 5.176 4.527 0.001 0.000 0.308 52 F C -0.685 175.053 175.800 -0.103 0.000 1.118 52 F CA -1.638 56.319 58.000 -0.073 0.000 0.959 52 F CB 1.241 40.179 39.000 -0.104 0.000 1.305 52 F HN 0.617 nan 8.300 nan 0.000 0.443 53 N N 1.173 119.927 118.700 0.091 0.000 2.508 53 N HA 0.336 5.077 4.740 0.001 0.000 0.285 53 N C -0.617 174.960 175.510 0.113 0.000 1.144 53 N CA -0.413 52.636 53.050 -0.000 0.000 0.978 53 N CB 1.710 40.174 38.487 -0.038 0.000 1.180 53 N HN 0.698 nan 8.380 nan 0.000 0.484 54 S N 0.752 116.516 115.700 0.105 0.000 2.580 54 S HA -0.010 4.461 4.470 0.001 0.000 0.266 54 S C 0.706 175.315 174.600 0.014 0.000 1.354 54 S CA -0.742 57.568 58.200 0.183 0.000 1.008 54 S CB 0.020 63.428 63.200 0.346 0.000 0.898 54 S HN 0.796 nan 8.310 nan 0.000 0.555 55 N N 0.103 118.696 118.700 -0.178 0.000 2.415 55 N HA 0.260 5.001 4.740 0.001 0.000 0.248 55 N C 0.949 176.383 175.510 -0.126 0.000 1.271 55 N CA 0.391 53.195 53.050 -0.409 0.000 0.913 55 N CB 0.432 38.153 38.487 -1.277 0.000 1.129 55 N HN 0.843 nan 8.380 nan 0.000 0.444 56 G N 0.760 109.411 108.800 -0.247 0.000 2.308 56 G HA2 -0.246 3.715 3.960 0.001 0.000 0.221 56 G HA3 -0.246 3.715 3.960 0.001 0.000 0.221 56 G C 0.853 175.523 174.900 -0.384 0.000 1.032 56 G CA -0.101 44.818 45.100 -0.302 0.000 0.623 56 G HN 0.581 nan 8.290 nan 0.000 0.506 57 R N -0.139 120.196 120.500 -0.275 0.000 2.397 57 R HA 0.490 4.831 4.340 0.001 0.000 0.241 57 R C 0.341 176.616 176.300 -0.041 0.000 0.914 57 R CA -0.114 55.887 56.100 -0.164 0.000 1.071 57 R CB -0.423 29.779 30.300 -0.164 0.000 1.116 57 R HN 0.786 nan 8.270 nan 0.000 0.524 58 Y N -0.991 119.240 120.300 -0.115 0.000 2.507 58 Y HA -0.193 4.358 4.550 0.001 0.000 0.021 58 Y C 1.102 176.947 175.900 -0.092 0.000 1.703 58 Y CA 0.431 58.471 58.100 -0.100 0.000 1.418 58 Y CB -1.242 37.164 38.460 -0.090 0.000 2.064 58 Y HN 0.224 nan 8.280 nan 0.000 0.254 59 G N 0.740 109.602 108.800 0.103 0.000 2.606 59 G HA2 0.443 4.403 3.960 0.001 0.000 0.252 59 G HA3 0.443 4.403 3.960 0.001 0.000 0.252 59 G C -0.236 174.679 174.900 0.024 0.000 1.206 59 G CA -0.545 44.570 45.100 0.025 0.000 0.861 59 G HN 0.419 nan 8.290 nan 0.000 0.561 60 Q N 0.893 120.697 119.800 0.006 0.000 2.217 60 Q HA 0.194 4.535 4.340 0.001 0.000 0.340 60 Q C 1.638 177.653 176.000 0.024 0.000 0.893 60 Q CA 0.003 55.812 55.803 0.012 0.000 1.142 60 Q CB 0.750 29.490 28.738 0.003 0.000 1.288 60 Q HN 0.711 nan 8.270 nan 0.000 0.426 61 G N 0.807 109.615 108.800 0.014 0.000 2.476 61 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 61 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 61 G C 1.258 176.169 174.900 0.019 0.000 1.164 61 G CA 1.095 46.204 45.100 0.016 0.000 0.768 61 G HN 0.514 nan 8.290 nan 0.000 0.560 62 G N 0.922 109.727 108.800 0.008 0.000 2.514 62 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 62 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 62 G C 1.843 176.748 174.900 0.008 0.000 1.198 62 G CA 0.948 46.047 45.100 -0.001 0.000 0.780 62 G HN 0.423 nan 8.290 nan 0.000 0.565 63 L N 0.143 121.389 121.223 0.038 0.000 2.046 63 L HA -0.052 4.289 4.340 0.001 0.000 0.208 63 L C 2.927 179.891 176.870 0.156 0.000 1.077 63 L CA 0.735 55.625 54.840 0.084 0.000 0.747 63 L CB -0.376 41.799 42.059 0.193 0.000 0.896 63 L HN 0.232 nan 8.230 nan 0.000 0.432 64 I N -0.681 119.987 120.570 0.164 0.000 2.163 64 I HA -0.310 3.861 4.170 0.001 0.000 0.243 64 I C 2.797 178.972 176.117 0.097 0.000 1.085 64 I CA 1.365 62.769 61.300 0.173 0.000 1.347 64 I CB -0.313 37.747 38.000 0.101 0.000 1.044 64 I HN 0.218 nan 8.210 nan 0.000 0.408 65 R N 0.837 121.364 120.500 0.044 0.000 2.056 65 R HA -0.121 4.220 4.340 0.001 0.000 0.227 65 R C 2.075 178.362 176.300 -0.022 0.000 1.149 65 R CA 1.459 57.566 56.100 0.012 0.000 0.937 65 R CB -0.321 29.982 30.300 0.004 0.000 0.835 65 R HN 0.371 nan 8.270 nan 0.000 0.430 66 E N -0.332 119.841 120.200 -0.046 0.000 2.478 66 E HA -0.116 4.234 4.350 0.001 0.000 0.198 66 E C 1.679 178.188 176.600 -0.153 0.000 1.046 66 E CA 0.540 56.891 56.400 -0.082 0.000 0.870 66 E CB 0.248 29.903 29.700 -0.075 0.000 0.818 66 E HN 0.183 nan 8.360 nan 0.000 0.527 67 R N -1.392 118.972 120.500 -0.226 0.000 2.773 67 R HA 0.084 4.425 4.340 0.001 0.000 0.196 67 R C 0.780 176.755 176.300 -0.542 0.000 0.938 67 R CA 0.095 55.927 56.100 -0.448 0.000 1.265 67 R CB 0.391 30.274 30.300 -0.696 0.000 1.668 67 R HN 0.054 nan 8.270 nan 0.000 0.583 68 F N 0.143 120.075 119.950 -0.031 0.000 2.553 68 F HA 0.408 4.935 4.527 0.001 0.000 0.282 68 F C 2.198 177.980 175.800 -0.030 0.000 1.089 68 F CA 0.781 58.757 58.000 -0.039 0.000 1.411 68 F CB -0.258 38.717 39.000 -0.041 0.000 1.125 68 F HN 0.043 nan 8.300 nan 0.000 0.610 69 A N 0.297 123.205 122.820 0.147 0.000 1.930 69 A HA -0.139 4.181 4.320 0.001 0.000 0.217 69 A C 2.319 179.929 177.584 0.043 0.000 1.175 69 A CA 1.985 54.073 52.037 0.084 0.000 0.627 69 A CB -1.126 17.912 19.000 0.063 0.000 0.815 69 A HN 0.377 nan 8.150 nan 0.000 0.443 70 S N 0.208 115.918 115.700 0.015 0.000 2.356 70 S HA -0.198 4.272 4.470 0.001 0.000 0.223 70 S C 1.975 176.571 174.600 -0.006 0.000 1.032 70 S CA 1.173 59.368 58.200 -0.007 0.000 1.005 70 S CB -0.532 62.647 63.200 -0.035 0.000 0.867 70 S HN 0.602 nan 8.310 nan 0.000 0.449 71 R N 0.811 121.307 120.500 -0.006 0.000 2.127 71 R HA 0.051 4.391 4.340 0.001 0.000 0.238 71 R C 2.238 178.547 176.300 0.015 0.000 1.134 71 R CA 1.685 57.784 56.100 -0.001 0.000 0.975 71 R CB -0.625 29.680 30.300 0.008 0.000 0.865 71 R HN 0.509 nan 8.270 nan 0.000 0.447 72 I N 0.445 121.032 120.570 0.029 0.000 2.193 72 I HA -0.254 3.917 4.170 0.001 0.000 0.240 72 I C 2.124 178.249 176.117 0.013 0.000 1.084 72 I CA 1.166 62.480 61.300 0.024 0.000 1.365 72 I CB -0.245 37.775 38.000 0.032 0.000 1.064 72 I HN 0.100 nan 8.210 nan 0.000 0.410 73 L N 0.390 121.621 121.223 0.012 0.000 2.046 73 L HA -0.187 4.154 4.340 0.001 0.000 0.208 73 L C 2.068 178.939 176.870 0.002 0.000 1.077 73 L CA 1.455 56.299 54.840 0.007 0.000 0.747 73 L CB -0.637 41.426 42.059 0.007 0.000 0.896 73 L HN 0.237 nan 8.230 nan 0.000 0.432 74 E N 0.353 120.552 120.200 -0.000 0.000 2.516 74 E HA 0.073 4.423 4.350 0.001 0.000 0.199 74 E C 0.584 177.182 176.600 -0.002 0.000 1.069 74 E CA -0.054 56.344 56.400 -0.004 0.000 0.876 74 E CB 0.086 29.781 29.700 -0.010 0.000 0.843 74 E HN 0.427 nan 8.360 nan 0.000 0.530 75 A N 1.581 124.402 122.820 0.001 0.000 2.310 75 A HA 0.105 4.426 4.320 0.001 0.000 0.299 75 A C -0.260 177.325 177.584 0.001 0.000 1.147 75 A CA -0.694 51.344 52.037 0.003 0.000 0.818 75 A CB 0.655 19.659 19.000 0.006 0.000 1.096 75 A HN -0.021 nan 8.150 nan 0.000 0.495 76 D N 3.454 123.855 120.400 0.001 0.000 2.368 76 D HA 0.069 4.710 4.640 0.001 0.000 0.268 76 D C -0.988 175.312 176.300 -0.000 0.000 1.298 76 D CA -1.526 52.474 54.000 0.000 0.000 0.938 76 D CB 0.747 41.547 40.800 0.001 0.000 1.101 76 D HN 0.238 nan 8.370 nan 0.000 0.509 77 P HA -0.208 nan 4.420 nan 0.000 0.218 77 P C 0.596 177.893 177.300 -0.005 0.000 1.146 77 P CA 1.213 64.311 63.100 -0.004 0.000 0.820 77 P CB 0.240 31.937 31.700 -0.004 0.000 0.778 78 K N -0.324 120.074 120.400 -0.004 0.000 2.487 78 K HA 0.041 4.362 4.320 0.001 0.000 0.192 78 K C 1.521 178.119 176.600 -0.004 0.000 1.027 78 K CA 0.487 56.771 56.287 -0.005 0.000 1.054 78 K CB 0.074 32.572 32.500 -0.003 0.000 0.824 78 K HN 0.201 nan 8.250 nan 0.000 0.510 79 K N 0.600 120.998 120.400 -0.002 0.000 2.399 79 K HA 0.203 4.524 4.320 0.001 0.000 0.204 79 K C 0.485 177.084 176.600 -0.001 0.000 1.023 79 K CA 0.023 56.309 56.287 -0.000 0.000 1.127 79 K CB 0.604 33.106 32.500 0.004 0.000 0.856 79 K HN 0.027 nan 8.250 nan 0.000 0.514 80 L N 1.278 122.497 121.223 -0.007 0.000 3.168 80 L HA 0.326 4.666 4.340 0.001 0.000 0.277 80 L C -0.302 176.552 176.870 -0.027 0.000 1.245 80 L CA -0.107 54.726 54.840 -0.012 0.000 1.035 80 L CB 0.222 42.274 42.059 -0.012 0.000 1.399 80 L HN 0.017 nan 8.230 nan 0.000 0.580 81 L N -0.292 120.917 121.223 -0.023 0.000 2.313 81 L HA 0.456 4.797 4.340 0.001 0.000 0.268 81 L C 0.053 176.905 176.870 -0.030 0.000 1.010 81 L CA -1.002 53.819 54.840 -0.030 0.000 0.814 81 L CB 1.245 43.290 42.059 -0.022 0.000 1.304 81 L HN 0.142 nan 8.230 nan 0.000 0.441 82 N N -0.456 118.223 118.700 -0.035 0.000 2.322 82 N HA 0.033 4.774 4.740 0.001 0.000 0.270 82 N C 0.540 176.038 175.510 -0.020 0.000 1.286 82 N CA -0.466 52.565 53.050 -0.031 0.000 0.948 82 N CB 0.300 38.766 38.487 -0.034 0.000 1.164 82 N HN 0.455 nan 8.380 nan 0.000 0.551 83 E N -0.526 119.665 120.200 -0.016 0.000 2.049 83 E HA -0.216 4.135 4.350 0.001 0.000 0.198 83 E C 1.795 178.389 176.600 -0.010 0.000 1.007 83 E CA 1.954 58.347 56.400 -0.011 0.000 0.809 83 E CB -0.836 28.858 29.700 -0.009 0.000 0.749 83 E HN 0.730 nan 8.360 nan 0.000 0.450 84 A N -0.018 122.796 122.820 -0.010 0.000 2.125 84 A HA 0.030 4.350 4.320 0.001 0.000 0.219 84 A C 1.869 179.447 177.584 -0.010 0.000 1.156 84 A CA 1.614 53.646 52.037 -0.009 0.000 0.671 84 A CB -0.569 18.426 19.000 -0.008 0.000 0.794 84 A HN 0.371 nan 8.150 nan 0.000 0.459 85 G N -0.020 108.772 108.800 -0.013 0.000 2.168 85 G HA2 -0.348 3.612 3.960 0.001 0.000 0.257 85 G HA3 -0.348 3.612 3.960 0.001 0.000 0.257 85 G C 0.223 175.115 174.900 -0.013 0.000 0.997 85 G CA 1.133 46.225 45.100 -0.013 0.000 0.708 85 G HN 0.905 nan 8.290 nan 0.000 0.520 86 D N -1.031 119.361 120.400 -0.014 0.000 2.369 86 D HA 0.297 4.938 4.640 0.001 0.000 0.211 86 D C 0.670 176.959 176.300 -0.017 0.000 1.077 86 D CA 0.038 54.031 54.000 -0.013 0.000 0.842 86 D CB 0.423 41.217 40.800 -0.009 0.000 0.947 86 D HN 0.281 nan 8.370 nan 0.000 0.509 87 N N -0.264 118.420 118.700 -0.025 0.000 2.823 87 N HA 0.279 5.020 4.740 0.001 0.000 0.251 87 N C -1.553 173.926 175.510 -0.051 0.000 1.392 87 N CA -0.626 52.402 53.050 -0.036 0.000 0.864 87 N CB 1.480 39.945 38.487 -0.037 0.000 1.481 87 N HN -0.066 nan 8.380 nan 0.000 0.508 88 L N 0.803 121.985 121.223 -0.069 0.000 2.439 88 L HA 0.225 4.566 4.340 0.001 0.000 0.269 88 L C 0.368 177.159 176.870 -0.132 0.000 1.179 88 L CA -0.173 54.614 54.840 -0.089 0.000 0.828 88 L CB 0.386 42.386 42.059 -0.098 0.000 1.106 88 L HN 0.469 nan 8.230 nan 0.000 0.467 89 D N 3.616 123.942 120.400 -0.122 0.000 2.412 89 D HA 0.214 4.855 4.640 0.001 0.000 0.224 89 D C -1.826 174.352 176.300 -0.203 0.000 1.093 89 D CA -2.088 51.823 54.000 -0.149 0.000 0.850 89 D CB 1.862 42.614 40.800 -0.080 0.000 1.046 89 D HN 0.141 nan 8.370 nan 0.000 0.507 90 P HA -0.154 nan 4.420 nan 0.000 0.216 90 P C 0.810 178.027 177.300 -0.139 0.000 1.157 90 P CA 1.087 63.875 63.100 -0.521 0.000 0.880 90 P CB 0.372 31.238 31.700 -1.391 0.000 0.791 91 D N -0.706 119.649 120.400 -0.074 0.000 2.178 91 D HA -0.138 4.503 4.640 0.001 0.000 0.201 91 D C 1.758 178.138 176.300 0.133 0.000 0.980 91 D CA 1.100 55.142 54.000 0.070 0.000 0.842 91 D CB -0.216 40.597 40.800 0.022 0.000 0.948 91 D HN 0.312 nan 8.370 nan 0.000 0.472 92 K N 0.481 120.912 120.400 0.052 0.000 2.103 92 K HA -0.043 4.278 4.320 0.001 0.000 0.204 92 K C 2.258 178.906 176.600 0.080 0.000 1.052 92 K CA 0.426 56.749 56.287 0.061 0.000 0.945 92 K CB 0.086 32.595 32.500 0.015 0.000 0.722 92 K HN -0.025 nan 8.250 nan 0.000 0.443 93 V N 0.206 120.155 119.914 0.059 0.000 2.358 93 V HA -0.229 3.892 4.120 0.001 0.000 0.246 93 V C 1.906 178.071 176.094 0.118 0.000 1.047 93 V CA 1.581 63.916 62.300 0.058 0.000 1.035 93 V CB -0.503 31.329 31.823 0.015 0.000 0.658 93 V HN 0.453 nan 8.190 nan 0.000 0.452 94 W N 0.997 122.300 121.300 0.006 0.000 2.333 94 W HA -0.233 4.427 4.660 0.001 0.000 0.316 94 W C 2.547 179.097 176.519 0.051 0.000 1.215 94 W CA 2.475 59.847 57.345 0.045 0.000 1.278 94 W CB -0.429 29.071 29.460 0.068 0.000 1.154 94 W HN 0.188 nan 8.180 nan 0.000 0.486 95 A N 0.487 123.526 122.820 0.366 0.000 1.940 95 A HA -0.152 4.169 4.320 0.001 0.000 0.219 95 A C 2.044 179.657 177.584 0.049 0.000 1.176 95 A CA 2.717 54.887 52.037 0.221 0.000 0.631 95 A CB -1.574 17.554 19.000 0.214 0.000 0.814 95 A HN 0.438 nan 8.150 nan 0.000 0.446 96 A N 0.536 123.385 122.820 0.048 0.000 1.883 96 A HA -0.171 4.150 4.320 0.001 0.000 0.217 96 A C 2.274 179.859 177.584 0.002 0.000 1.186 96 A CA 2.114 54.165 52.037 0.022 0.000 0.624 96 A CB -0.682 18.334 19.000 0.028 0.000 0.822 96 A HN 0.864 nan 8.150 nan 0.000 0.444 97 M N -3.178 116.406 119.600 -0.026 0.000 2.595 97 M HA 0.234 4.715 4.480 0.001 0.000 0.248 97 M C 1.064 177.396 176.300 0.053 0.000 1.119 97 M CA 0.986 56.313 55.300 0.045 0.000 1.079 97 M CB 0.022 32.664 32.600 0.070 0.000 1.472 97 M HN 0.118 nan 8.290 nan 0.000 0.501 98 M N 2.137 121.641 119.600 -0.160 0.000 2.383 98 M HA 0.381 4.862 4.480 0.001 0.000 0.247 98 M C 0.570 176.842 176.300 -0.047 0.000 1.117 98 M CA -0.383 54.808 55.300 -0.181 0.000 0.995 98 M CB -0.568 31.680 32.600 -0.586 0.000 1.480 98 M HN 0.413 nan 8.290 nan 0.000 0.485 99 I N -0.375 120.186 120.570 -0.015 0.000 2.692 99 I HA 0.116 4.287 4.170 0.001 0.000 0.284 99 I C 0.166 176.281 176.117 -0.003 0.000 1.159 99 I CA 0.005 61.305 61.300 -0.000 0.000 1.423 99 I CB 0.207 38.208 38.000 0.002 0.000 1.380 99 I HN 0.289 nan 8.210 nan 0.000 0.580 100 N N 2.213 120.913 118.700 0.001 0.000 2.776 100 N HA -0.164 4.577 4.740 0.001 0.000 0.250 100 N C -0.813 174.695 175.510 -0.003 0.000 1.112 100 N CA 0.906 53.952 53.050 -0.007 0.000 0.733 100 N CB -0.983 37.490 38.487 -0.024 0.000 1.097 100 N HN 0.720 nan 8.380 nan 0.000 0.558 101 E N 0.951 121.162 120.200 0.018 0.000 2.129 101 E HA 0.268 4.618 4.350 0.001 0.000 0.268 101 E C 0.329 176.949 176.600 0.034 0.000 0.900 101 E CA -0.355 56.070 56.400 0.041 0.000 0.755 101 E CB 1.330 31.082 29.700 0.088 0.000 1.117 101 E HN 0.138 nan 8.360 nan 0.000 0.410 102 K N 3.247 123.660 120.400 0.022 0.000 2.258 102 K HA 0.222 4.543 4.320 0.001 0.000 0.264 102 K C -1.802 174.803 176.600 0.010 0.000 1.007 102 K CA -1.239 55.057 56.287 0.015 0.000 0.941 102 K CB 0.160 32.662 32.500 0.003 0.000 0.966 102 K HN 0.313 nan 8.250 nan 0.000 0.480 103 P HA 0.024 nan 4.420 nan 0.000 0.271 103 P C 0.292 177.558 177.300 -0.056 0.000 1.233 103 P CA 0.029 63.145 63.100 0.025 0.000 0.789 103 P CB 0.379 32.111 31.700 0.053 0.000 0.951 104 G N -0.297 108.439 108.800 -0.107 0.000 2.796 104 G HA2 0.184 4.145 3.960 0.001 0.000 0.226 104 G HA3 0.184 4.145 3.960 0.001 0.000 0.226 104 G C 0.431 175.025 174.900 -0.510 0.000 1.381 104 G CA 0.308 45.268 45.100 -0.233 0.000 0.867 104 G HN 1.282 nan 8.290 nan 0.000 0.552 105 G N -1.364 107.273 108.800 -0.273 0.000 2.314 105 G HA2 -0.125 3.836 3.960 0.001 0.000 0.292 105 G HA3 -0.125 3.836 3.960 0.001 0.000 0.292 105 G C 0.242 175.043 174.900 -0.165 0.000 1.059 105 G CA 0.987 45.990 45.100 -0.160 0.000 0.982 105 G HN 1.611 nan 8.290 nan 0.000 0.505 106 H N 0.302 119.493 119.070 0.201 0.000 3.008 106 H HA 0.527 5.084 4.556 0.001 0.000 0.268 106 H C 0.885 176.352 175.328 0.232 0.000 1.323 106 H CA 0.814 57.035 56.048 0.289 0.000 1.401 106 H CB 0.598 30.585 29.762 0.374 0.000 1.556 106 H HN 0.831 nan 8.280 nan 0.000 0.502 107 G N 0.935 109.826 108.800 0.152 0.000 2.632 107 G HA2 0.271 4.232 3.960 0.001 0.000 0.292 107 G HA3 0.271 4.232 3.960 0.001 0.000 0.292 107 G C -0.169 174.672 174.900 -0.098 0.000 1.465 107 G CA -0.503 44.597 45.100 0.000 0.000 0.824 107 G HN 0.291 nan 8.290 nan 0.000 0.509 108 E N -0.900 119.181 120.200 -0.199 0.000 4.312 108 E HA -0.380 3.970 4.350 0.001 0.000 0.192 108 E C 2.210 178.730 176.600 -0.132 0.000 1.286 108 E CA 3.181 59.500 56.400 -0.135 0.000 2.287 108 E CB -0.803 28.871 29.700 -0.043 0.000 1.864 108 E HN 0.834 nan 8.360 nan 0.000 0.348 109 R N 0.749 121.214 120.500 -0.058 0.000 2.189 109 R HA 0.001 4.342 4.340 0.001 0.000 0.223 109 R C 2.049 178.140 176.300 -0.347 0.000 1.092 109 R CA 1.941 58.032 56.100 -0.014 0.000 0.989 109 R CB -0.446 30.003 30.300 0.247 0.000 0.876 109 R HN 0.359 nan 8.270 nan 0.000 0.457 110 S N 0.534 115.900 115.700 -0.555 0.000 2.423 110 S HA -0.036 4.435 4.470 0.001 0.000 0.231 110 S C 1.958 176.183 174.600 -0.625 0.000 1.014 110 S CA 0.883 58.403 58.200 -1.134 0.000 0.965 110 S CB -0.148 62.442 63.200 -1.017 0.000 0.785 110 S HN 0.166 nan 8.310 nan 0.000 0.495 111 V N 2.061 121.708 119.914 -0.446 0.000 2.407 111 V HA 0.058 4.179 4.120 0.001 0.000 0.245 111 V C 3.087 179.055 176.094 -0.209 0.000 1.041 111 V CA 1.300 63.420 62.300 -0.301 0.000 1.040 111 V CB -1.359 30.302 31.823 -0.270 0.000 0.671 111 V HN 0.626 nan 8.190 nan 0.000 0.455 112 A N 0.230 122.927 122.820 -0.205 0.000 1.858 112 A HA -0.156 4.165 4.320 0.001 0.000 0.216 112 A C 2.378 179.820 177.584 -0.236 0.000 1.190 112 A CA 2.166 54.115 52.037 -0.146 0.000 0.617 112 A CB -0.783 18.198 19.000 -0.032 0.000 0.827 112 A HN 0.307 nan 8.150 nan 0.000 0.443 113 V N 0.073 119.720 119.914 -0.445 0.000 2.407 113 V HA -0.170 3.950 4.120 0.001 0.000 0.248 113 V C 2.807 178.853 176.094 -0.079 0.000 1.055 113 V CA 1.894 63.965 62.300 -0.380 0.000 1.049 113 V CB -1.520 30.049 31.823 -0.423 0.000 0.662 113 V HN 0.630 nan 8.190 nan 0.000 0.455 114 G N -0.940 107.815 108.800 -0.076 0.000 2.440 114 G HA2 -0.321 3.640 3.960 0.001 0.000 0.218 114 G HA3 -0.321 3.640 3.960 0.001 0.000 0.218 114 G C 1.795 176.700 174.900 0.008 0.000 1.154 114 G CA 1.609 46.725 45.100 0.026 0.000 0.767 114 G HN 0.452 nan 8.290 nan 0.000 0.552 115 T N 0.133 114.661 114.554 -0.044 0.000 2.904 115 T HA 0.051 4.401 4.350 0.001 0.000 0.267 115 T C 2.435 177.150 174.700 0.025 0.000 1.059 115 T CA 0.850 62.928 62.100 -0.036 0.000 1.137 115 T CB -0.207 68.638 68.868 -0.039 0.000 0.879 115 T HN 0.262 nan 8.240 nan 0.000 0.467 116 I N 1.293 121.880 120.570 0.028 0.000 2.252 116 I HA -0.099 4.072 4.170 0.001 0.000 0.245 116 I C 2.567 178.753 176.117 0.115 0.000 1.102 116 I CA 1.559 62.895 61.300 0.060 0.000 1.385 116 I CB -0.396 37.624 38.000 0.033 0.000 1.064 116 I HN 0.388 nan 8.210 nan 0.000 0.414 117 D N 1.211 121.708 120.400 0.162 0.000 2.149 117 D HA -0.275 4.366 4.640 0.001 0.000 0.198 117 D C 2.246 178.758 176.300 0.354 0.000 0.990 117 D CA 1.504 55.688 54.000 0.305 0.000 0.839 117 D CB -0.003 41.047 40.800 0.416 0.000 0.948 117 D HN 0.302 nan 8.370 nan 0.000 0.460 118 M N 0.508 120.237 119.600 0.216 0.000 2.065 118 M HA -0.202 4.279 4.480 0.001 0.000 0.259 118 M C 2.301 178.743 176.300 0.238 0.000 1.069 118 M CA 2.109 57.517 55.300 0.181 0.000 1.110 118 M CB -0.122 32.499 32.600 0.035 0.000 1.328 118 M HN 0.088 nan 8.290 nan 0.000 0.405 119 A N -0.511 122.426 122.820 0.196 0.000 1.902 119 A HA -0.118 4.202 4.320 0.001 0.000 0.217 119 A C 2.036 179.702 177.584 0.135 0.000 1.181 119 A CA 1.840 53.983 52.037 0.176 0.000 0.623 119 A CB -1.133 17.941 19.000 0.124 0.000 0.818 119 A HN 0.442 nan 8.150 nan 0.000 0.443 120 V N -2.144 117.847 119.914 0.128 0.000 2.287 120 V HA -0.302 3.819 4.120 0.001 0.000 0.248 120 V C 2.271 178.382 176.094 0.029 0.000 1.053 120 V CA 1.990 64.313 62.300 0.039 0.000 1.027 120 V CB -1.042 30.774 31.823 -0.011 0.000 0.646 120 V HN 0.803 nan 8.190 nan 0.000 0.447 121 W N 0.249 121.582 121.300 0.056 0.000 2.402 121 W HA -0.126 4.535 4.660 0.001 0.000 0.286 121 W C 2.339 178.876 176.519 0.029 0.000 1.221 121 W CA 1.498 58.869 57.345 0.043 0.000 1.257 121 W CB -0.457 29.030 29.460 0.044 0.000 1.120 121 W HN 0.317 nan 8.180 nan 0.000 0.551 122 D N -0.076 120.479 120.400 0.260 0.000 2.123 122 D HA -0.195 4.446 4.640 0.001 0.000 0.196 122 D C 2.186 178.549 176.300 0.106 0.000 0.992 122 D CA 2.111 56.211 54.000 0.166 0.000 0.833 122 D CB -0.431 40.490 40.800 0.202 0.000 0.954 122 D HN -0.002 nan 8.370 nan 0.000 0.455 123 A N -0.111 122.750 122.820 0.069 0.000 1.877 123 A HA -0.103 4.218 4.320 0.001 0.000 0.216 123 A C 2.583 180.174 177.584 0.011 0.000 1.186 123 A CA 1.695 53.742 52.037 0.016 0.000 0.620 123 A CB -0.939 18.052 19.000 -0.016 0.000 0.822 123 A HN 0.195 nan 8.150 nan 0.000 0.443 124 V N 0.041 119.954 119.914 -0.002 0.000 2.282 124 V HA -0.314 3.807 4.120 0.001 0.000 0.249 124 V C 3.064 179.171 176.094 0.022 0.000 1.057 124 V CA 2.186 64.470 62.300 -0.027 0.000 1.032 124 V CB -1.327 30.427 31.823 -0.115 0.000 0.645 124 V HN 0.631 nan 8.190 nan 0.000 0.447 125 A N -0.484 122.379 122.820 0.073 0.000 1.902 125 A HA -0.236 4.085 4.320 0.001 0.000 0.217 125 A C 2.293 179.892 177.584 0.024 0.000 1.181 125 A CA 1.994 54.068 52.037 0.061 0.000 0.623 125 A CB -0.428 18.618 19.000 0.077 0.000 0.818 125 A HN 0.567 nan 8.150 nan 0.000 0.443 126 K N -0.441 119.977 120.400 0.029 0.000 2.057 126 K HA -0.013 4.308 4.320 0.001 0.000 0.207 126 K C 1.743 178.349 176.600 0.011 0.000 1.049 126 K CA 1.476 57.775 56.287 0.020 0.000 0.931 126 K CB -0.345 32.174 32.500 0.032 0.000 0.714 126 K HN 0.516 nan 8.250 nan 0.000 0.440 127 I N 0.882 121.456 120.570 0.006 0.000 2.361 127 I HA -0.235 3.936 4.170 0.001 0.000 0.251 127 I C 2.135 178.251 176.117 -0.002 0.000 1.133 127 I CA 0.908 62.208 61.300 -0.001 0.000 1.413 127 I CB -0.199 37.795 38.000 -0.010 0.000 1.073 127 I HN 0.142 nan 8.210 nan 0.000 0.424 128 A N 0.218 123.038 122.820 -0.001 0.000 2.251 128 A HA 0.301 4.622 4.320 0.001 0.000 0.209 128 A C 1.830 179.409 177.584 -0.007 0.000 1.187 128 A CA 0.679 52.715 52.037 -0.002 0.000 0.823 128 A CB -0.515 18.487 19.000 0.003 0.000 0.846 128 A HN 0.523 nan 8.150 nan 0.000 0.486 129 G N -0.339 108.457 108.800 -0.007 0.000 2.198 129 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 129 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 129 G C 0.057 174.939 174.900 -0.030 0.000 1.025 129 G CA 0.898 45.990 45.100 -0.013 0.000 0.769 129 G HN 0.628 nan 8.290 nan 0.000 0.507 130 K N -0.495 119.880 120.400 -0.042 0.000 2.400 130 K HA 0.552 4.873 4.320 0.001 0.000 0.246 130 K C -3.018 173.506 176.600 -0.126 0.000 0.995 130 K CA -2.381 53.853 56.287 -0.088 0.000 0.840 130 K CB 2.408 34.856 32.500 -0.088 0.000 1.293 130 K HN -0.099 nan 8.250 nan 0.000 0.445 131 P HA 0.027 nan 4.420 nan 0.000 0.276 131 P C 0.432 177.544 177.300 -0.314 0.000 1.230 131 P CA -0.393 62.515 63.100 -0.320 0.000 0.776 131 P CB 0.585 31.896 31.700 -0.648 0.000 0.888 132 L N 5.108 126.262 121.223 -0.115 0.000 2.021 132 L HA -0.223 4.118 4.340 0.001 0.000 0.215 132 L C 1.839 178.696 176.870 -0.022 0.000 1.074 132 L CA 2.155 56.987 54.840 -0.013 0.000 0.760 132 L CB -1.603 40.484 42.059 0.048 0.000 0.889 132 L HN 0.444 nan 8.230 nan 0.000 0.433 133 F N -1.203 118.740 119.950 -0.012 0.000 2.216 133 F HA -0.085 4.442 4.527 0.001 0.000 0.300 133 F C 2.206 178.009 175.800 0.004 0.000 1.085 133 F CA 0.932 58.919 58.000 -0.021 0.000 1.326 133 F CB -0.904 38.082 39.000 -0.024 0.000 1.027 133 F HN -0.056 nan 8.300 nan 0.000 0.497 134 R N 0.867 121.027 120.500 -0.566 0.000 2.073 134 R HA -0.015 4.326 4.340 0.001 0.000 0.229 134 R C 2.242 178.488 176.300 -0.091 0.000 1.120 134 R CA 1.166 57.083 56.100 -0.305 0.000 0.967 134 R CB -1.284 28.752 30.300 -0.441 0.000 0.862 134 R HN 0.407 nan 8.270 nan 0.000 0.436 135 L N 1.170 122.344 121.223 -0.081 0.000 2.083 135 L HA -0.081 4.259 4.340 0.001 0.000 0.209 135 L C 2.129 179.062 176.870 0.105 0.000 1.083 135 L CA 1.449 56.306 54.840 0.029 0.000 0.752 135 L CB -0.517 41.581 42.059 0.064 0.000 0.899 135 L HN 0.091 nan 8.230 nan 0.000 0.433 136 L N -0.968 120.313 121.223 0.098 0.000 1.994 136 L HA -0.190 4.151 4.340 0.001 0.000 0.208 136 L C 2.634 179.597 176.870 0.154 0.000 1.071 136 L CA 1.321 56.234 54.840 0.122 0.000 0.745 136 L CB -0.708 41.352 42.059 0.002 0.000 0.892 136 L HN 0.388 nan 8.230 nan 0.000 0.431 137 A N -0.400 122.482 122.820 0.103 0.000 1.908 137 A HA -0.266 4.055 4.320 0.001 0.000 0.218 137 A C 2.089 179.753 177.584 0.134 0.000 1.181 137 A CA 1.874 53.976 52.037 0.109 0.000 0.627 137 A CB -0.532 18.532 19.000 0.107 0.000 0.818 137 A HN 0.471 nan 8.150 nan 0.000 0.445 138 E N -0.589 119.674 120.200 0.106 0.000 2.023 138 E HA -0.229 4.122 4.350 0.001 0.000 0.196 138 E C 2.292 178.956 176.600 0.108 0.000 1.003 138 E CA 1.436 57.889 56.400 0.088 0.000 0.809 138 E CB -0.205 29.531 29.700 0.060 0.000 0.755 138 E HN 0.556 nan 8.360 nan 0.000 0.449 139 R N -0.313 120.273 120.500 0.143 0.000 2.159 139 R HA -0.146 4.194 4.340 0.001 0.000 0.237 139 R C 1.652 177.983 176.300 0.053 0.000 1.131 139 R CA 1.222 57.392 56.100 0.117 0.000 0.982 139 R CB -0.213 30.195 30.300 0.181 0.000 0.868 139 R HN 0.277 nan 8.270 nan 0.000 0.453 140 H N -1.371 117.731 119.070 0.053 0.000 2.551 140 H HA 0.221 4.777 4.556 0.001 0.000 0.271 140 H C 0.782 176.132 175.328 0.037 0.000 0.984 140 H CA 0.546 56.620 56.048 0.043 0.000 1.164 140 H CB 0.889 30.678 29.762 0.044 0.000 1.437 140 H HN 0.357 nan 8.280 nan 0.000 0.550 141 G N 1.018 109.894 108.800 0.127 0.000 2.272 141 G HA2 -0.190 3.770 3.960 0.001 0.000 0.280 141 G HA3 -0.190 3.770 3.960 0.001 0.000 0.280 141 G C 0.072 175.024 174.900 0.088 0.000 1.067 141 G CA 0.518 45.668 45.100 0.083 0.000 0.902 141 G HN 0.553 nan 8.290 nan 0.000 0.500 142 V N -4.863 115.111 119.914 0.101 0.000 3.160 142 V HA 0.928 5.049 4.120 0.001 0.000 0.310 142 V C -0.359 175.781 176.094 0.076 0.000 1.181 142 V CA -1.963 60.387 62.300 0.083 0.000 1.047 142 V CB 2.152 34.027 31.823 0.087 0.000 1.068 142 V HN 0.124 nan 8.190 nan 0.000 0.441 143 K N 1.580 122.021 120.400 0.068 0.000 2.156 143 K HA 0.804 5.124 4.320 0.001 0.000 0.271 143 K C 0.147 176.799 176.600 0.086 0.000 0.995 143 K CA 0.043 56.374 56.287 0.072 0.000 0.890 143 K CB 1.783 34.319 32.500 0.059 0.000 1.073 143 K HN 1.168 nan 8.250 nan 0.000 0.454 144 A N 2.584 125.476 122.820 0.121 0.000 2.313 144 A HA 0.229 4.550 4.320 0.001 0.000 0.261 144 A C 0.111 177.761 177.584 0.110 0.000 1.090 144 A CA -0.260 51.871 52.037 0.156 0.000 0.807 144 A CB 0.171 19.370 19.000 0.333 0.000 1.055 144 A HN 0.689 nan 8.150 nan 0.000 0.492 145 N N 0.603 119.337 118.700 0.056 0.000 2.573 145 N HA 0.357 5.098 4.740 0.001 0.000 0.262 145 N C -2.519 172.940 175.510 -0.085 0.000 1.029 145 N CA -1.901 51.154 53.050 0.009 0.000 0.882 145 N CB 1.663 40.162 38.487 0.021 0.000 1.204 145 N HN 0.088 nan 8.380 nan 0.000 0.519 146 P HA -0.061 nan 4.420 nan 0.000 0.221 146 P C -0.103 177.087 177.300 -0.183 0.000 1.145 146 P CA 0.850 63.789 63.100 -0.269 0.000 0.795 146 P CB 0.256 31.875 31.700 -0.136 0.000 0.775 147 R N 0.520 120.974 120.500 -0.077 0.000 2.210 147 R HA 0.316 4.656 4.340 0.001 0.000 0.338 147 R C -1.140 175.202 176.300 0.069 0.000 1.062 147 R CA -0.221 55.873 56.100 -0.010 0.000 0.902 147 R CB 0.137 30.437 30.300 0.000 0.000 1.050 147 R HN -0.159 nan 8.270 nan 0.000 0.461 148 V N 6.350 126.293 119.914 0.048 0.000 2.459 148 V HA 0.271 4.392 4.120 0.001 0.000 0.295 148 V C -0.269 175.843 176.094 0.030 0.000 1.029 148 V CA -0.884 61.452 62.300 0.060 0.000 0.874 148 V CB 1.306 33.106 31.823 -0.037 0.000 0.985 148 V HN 0.631 nan 8.190 nan 0.000 0.438 149 F N 6.779 126.647 119.950 -0.138 0.000 2.484 149 F HA 0.581 5.108 4.527 0.001 0.000 0.360 149 F C 0.022 175.700 175.800 -0.202 0.000 1.101 149 F CA -0.030 57.692 58.000 -0.463 0.000 1.251 149 F CB 0.927 39.734 39.000 -0.321 0.000 1.132 149 F HN 0.398 nan 8.300 nan 0.000 0.570 150 V N 4.565 123.806 119.914 -1.122 0.000 2.841 150 V HA 0.604 4.724 4.120 0.001 0.000 0.310 150 V C -1.568 174.042 176.094 -0.807 0.000 1.090 150 V CA -1.018 60.824 62.300 -0.764 0.000 0.930 150 V CB 1.085 32.774 31.823 -0.224 0.000 1.014 150 V HN 0.904 nan 8.190 nan 0.000 0.425 151 Y N 1.928 121.825 120.300 -0.670 0.000 2.536 151 Y HA 0.963 5.514 4.550 0.001 0.000 0.347 151 Y C -0.063 175.447 175.900 -0.649 0.000 1.000 151 Y CA -1.047 56.722 58.100 -0.553 0.000 1.051 151 Y CB 1.795 39.929 38.460 -0.543 0.000 1.259 151 Y HN 1.063 nan 8.280 nan 0.000 0.468 152 A N 2.404 124.697 122.820 -0.879 0.000 2.276 152 A HA 0.770 5.090 4.320 0.001 0.000 0.300 152 A C -0.395 176.702 177.584 -0.811 0.000 1.235 152 A CA -0.170 51.100 52.037 -1.278 0.000 0.867 152 A CB -0.523 17.378 19.000 -1.832 0.000 1.137 152 A HN 1.278 nan 8.150 nan 0.000 0.527 153 A N 2.443 124.831 122.820 -0.720 0.000 2.288 153 A HA 0.847 5.168 4.320 0.001 0.000 0.320 153 A C 0.579 178.109 177.584 -0.090 0.000 1.217 153 A CA 0.267 52.135 52.037 -0.282 0.000 0.840 153 A CB 0.798 19.682 19.000 -0.194 0.000 1.179 153 A HN 2.004 nan 8.150 nan 0.000 0.504 154 G N 0.391 109.173 108.800 -0.030 0.000 2.929 154 G HA2 0.545 4.506 3.960 0.001 0.000 0.123 154 G HA3 0.545 4.506 3.960 0.001 0.000 0.123 154 G C 0.644 175.522 174.900 -0.035 0.000 1.212 154 G CA 0.626 45.819 45.100 0.154 0.000 1.238 154 G HN 2.174 nan 8.290 nan 0.000 0.617 155 G N -0.539 108.302 108.800 0.068 0.000 2.273 155 G HA2 -0.225 3.735 3.960 0.001 0.000 0.280 155 G HA3 -0.225 3.735 3.960 0.001 0.000 0.280 155 G C 0.158 174.938 174.900 -0.200 0.000 1.047 155 G CA 0.828 45.887 45.100 -0.067 0.000 0.869 155 G HN 0.751 nan 8.290 nan 0.000 0.502 156 Y N -1.424 118.831 120.300 -0.074 0.000 2.299 156 Y HA 0.505 5.056 4.550 0.001 0.000 0.335 156 Y C 1.056 176.917 175.900 -0.064 0.000 1.287 156 Y CA -0.353 57.714 58.100 -0.055 0.000 1.424 156 Y CB 0.505 38.975 38.460 0.016 0.000 1.326 156 Y HN 0.226 nan 8.280 nan 0.000 0.567 157 Y N 0.992 121.474 120.300 0.302 0.000 2.336 157 Y HA 0.249 4.800 4.550 0.001 0.000 0.335 157 Y C -0.616 175.454 175.900 0.283 0.000 1.046 157 Y CA -0.310 57.928 58.100 0.230 0.000 1.198 157 Y CB 0.262 38.829 38.460 0.179 0.000 1.182 157 Y HN 0.421 nan 8.280 nan 0.000 0.502 158 Y N 5.177 125.613 120.300 0.227 0.000 2.477 158 Y HA 0.450 5.000 4.550 0.001 0.000 0.347 158 Y C -2.447 173.521 175.900 0.113 0.000 0.981 158 Y CA -3.072 55.110 58.100 0.137 0.000 1.033 158 Y CB 1.959 40.464 38.460 0.075 0.000 1.245 158 Y HN 0.421 nan 8.280 nan 0.000 0.455 159 P HA 0.141 nan 4.420 nan 0.000 0.262 159 P C 0.490 177.832 177.300 0.071 0.000 1.199 159 P CA 1.524 64.578 63.100 -0.078 0.000 0.763 159 P CB 0.550 32.128 31.700 -0.202 0.000 0.790 160 G N 2.377 111.235 108.800 0.097 0.000 2.159 160 G HA2 -0.266 3.695 3.960 0.001 0.000 0.256 160 G HA3 -0.266 3.695 3.960 0.001 0.000 0.256 160 G C 0.153 175.136 174.900 0.138 0.000 0.977 160 G CA 0.118 45.283 45.100 0.108 0.000 0.652 160 G HN 0.720 nan 8.290 nan 0.000 0.531 161 K N 0.756 121.265 120.400 0.182 0.000 2.276 161 K HA 0.566 4.887 4.320 0.001 0.000 0.285 161 K C 0.965 177.629 176.600 0.107 0.000 1.062 161 K CA 0.201 56.578 56.287 0.151 0.000 0.918 161 K CB 0.320 32.940 32.500 0.201 0.000 1.055 161 K HN 0.290 nan 8.250 nan 0.000 0.477 162 G N 2.654 111.494 108.800 0.066 0.000 2.705 162 G HA2 0.226 4.186 3.960 0.001 0.000 0.299 162 G HA3 0.226 4.186 3.960 0.001 0.000 0.299 162 G C 0.814 175.732 174.900 0.030 0.000 1.315 162 G CA -0.777 44.354 45.100 0.052 0.000 1.045 162 G HN 0.635 nan 8.290 nan 0.000 0.517 163 L N 0.370 121.608 121.223 0.024 0.000 2.081 163 L HA -0.186 4.155 4.340 0.001 0.000 0.212 163 L C 3.290 180.157 176.870 -0.006 0.000 1.080 163 L CA 1.916 56.761 54.840 0.008 0.000 0.754 163 L CB -0.662 41.402 42.059 0.008 0.000 0.893 163 L HN 0.681 nan 8.230 nan 0.000 0.433 164 S N 0.271 115.969 115.700 -0.003 0.000 2.365 164 S HA -0.296 4.175 4.470 0.001 0.000 0.221 164 S C 1.943 176.526 174.600 -0.028 0.000 1.037 164 S CA 1.629 59.821 58.200 -0.013 0.000 1.060 164 S CB -0.653 62.542 63.200 -0.008 0.000 0.974 164 S HN 0.329 nan 8.310 nan 0.000 0.427 165 M N 1.052 120.637 119.600 -0.026 0.000 2.117 165 M HA 0.036 4.517 4.480 0.001 0.000 0.262 165 M C 2.453 178.714 176.300 -0.065 0.000 1.065 165 M CA 1.334 56.604 55.300 -0.049 0.000 1.114 165 M CB -0.588 31.988 32.600 -0.040 0.000 1.361 165 M HN 0.318 nan 8.290 nan 0.000 0.408 166 L N 0.025 121.222 121.223 -0.043 0.000 1.990 166 L HA -0.306 4.035 4.340 0.001 0.000 0.213 166 L C 2.812 179.643 176.870 -0.065 0.000 1.072 166 L CA 1.633 56.442 54.840 -0.050 0.000 0.755 166 L CB -0.364 41.674 42.059 -0.036 0.000 0.889 166 L HN 0.304 nan 8.230 nan 0.000 0.432 167 R N -0.513 119.954 120.500 -0.054 0.000 2.096 167 R HA -0.188 4.153 4.340 0.001 0.000 0.240 167 R C 2.119 178.370 176.300 -0.082 0.000 1.139 167 R CA 1.570 57.637 56.100 -0.055 0.000 0.952 167 R CB -1.021 29.255 30.300 -0.040 0.000 0.854 167 R HN 0.562 nan 8.270 nan 0.000 0.436 168 G N 0.997 109.742 108.800 -0.092 0.000 2.446 168 G HA2 -0.342 3.619 3.960 0.001 0.000 0.217 168 G HA3 -0.342 3.619 3.960 0.001 0.000 0.217 168 G C 1.301 176.084 174.900 -0.195 0.000 1.168 168 G CA 0.952 45.980 45.100 -0.119 0.000 0.771 168 G HN 0.476 nan 8.290 nan 0.000 0.551 169 E N -0.365 119.696 120.200 -0.231 0.000 2.049 169 E HA -0.217 4.134 4.350 0.001 0.000 0.198 169 E C 2.577 178.806 176.600 -0.617 0.000 1.007 169 E CA 1.487 57.639 56.400 -0.412 0.000 0.809 169 E CB -0.174 29.361 29.700 -0.274 0.000 0.749 169 E HN 0.275 nan 8.360 nan 0.000 0.450 170 M N 0.441 119.876 119.600 -0.276 0.000 2.080 170 M HA -0.149 4.331 4.480 0.001 0.000 0.260 170 M C 2.445 178.687 176.300 -0.097 0.000 1.068 170 M CA 1.495 56.742 55.300 -0.089 0.000 1.109 170 M CB -1.262 31.339 32.600 0.003 0.000 1.342 170 M HN 0.072 nan 8.290 nan 0.000 0.405 171 R N 0.764 121.198 120.500 -0.109 0.000 2.105 171 R HA -0.076 4.264 4.340 0.001 0.000 0.239 171 R C 2.177 178.426 176.300 -0.086 0.000 1.135 171 R CA 2.061 58.120 56.100 -0.068 0.000 0.967 171 R CB -1.423 28.838 30.300 -0.065 0.000 0.861 171 R HN 0.431 nan 8.270 nan 0.000 0.442 172 G N -0.850 107.829 108.800 -0.201 0.000 2.440 172 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 172 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 172 G C 0.980 175.826 174.900 -0.091 0.000 1.154 172 G CA 1.069 46.046 45.100 -0.206 0.000 0.767 172 G HN 0.373 nan 8.290 nan 0.000 0.552 173 Y N 0.160 120.472 120.300 0.019 0.000 2.163 173 Y HA 0.052 4.602 4.550 0.001 0.000 0.288 173 Y C 2.738 178.752 175.900 0.190 0.000 1.136 173 Y CA 0.246 58.399 58.100 0.088 0.000 1.147 173 Y CB -0.968 37.454 38.460 -0.064 0.000 0.987 173 Y HN 0.045 nan 8.280 nan 0.000 0.509 174 L N 0.174 121.537 121.223 0.234 0.000 2.079 174 L HA -0.224 4.117 4.340 0.001 0.000 0.210 174 L C 1.874 178.800 176.870 0.092 0.000 1.081 174 L CA 1.736 56.664 54.840 0.147 0.000 0.752 174 L CB -0.917 41.188 42.059 0.076 0.000 0.896 174 L HN 0.146 nan 8.230 nan 0.000 0.433 175 D N -0.570 119.871 120.400 0.067 0.000 2.265 175 D HA -0.158 4.483 4.640 0.001 0.000 0.208 175 D C 2.124 178.446 176.300 0.037 0.000 0.977 175 D CA 0.937 54.957 54.000 0.032 0.000 0.871 175 D CB -0.059 40.747 40.800 0.010 0.000 0.925 175 D HN 0.313 nan 8.370 nan 0.000 0.485 176 R N -0.923 119.631 120.500 0.090 0.000 2.317 176 R HA 0.223 4.564 4.340 0.001 0.000 0.208 176 R C 1.036 177.264 176.300 -0.121 0.000 0.914 176 R CA 0.499 56.626 56.100 0.045 0.000 1.060 176 R CB 0.706 31.113 30.300 0.180 0.000 1.015 176 R HN 0.154 nan 8.270 nan 0.000 0.498 177 G N -0.347 108.389 108.800 -0.106 0.000 2.154 177 G HA2 -0.241 3.720 3.960 0.001 0.000 0.186 177 G HA3 -0.241 3.720 3.960 0.001 0.000 0.186 177 G C -0.470 174.263 174.900 -0.278 0.000 1.000 177 G CA -0.674 44.302 45.100 -0.207 0.000 0.664 177 G HN 0.183 nan 8.290 nan 0.000 0.513 178 Y N 1.441 121.727 120.300 -0.023 0.000 2.304 178 Y HA 0.419 4.970 4.550 0.001 0.000 0.328 178 Y C 1.565 177.439 175.900 -0.044 0.000 1.123 178 Y CA 0.027 58.090 58.100 -0.060 0.000 1.218 178 Y CB 0.871 39.287 38.460 -0.074 0.000 1.207 178 Y HN 0.290 nan 8.280 nan 0.000 0.495 179 N N 0.092 118.847 118.700 0.091 0.000 2.184 179 N HA 0.196 4.937 4.740 0.001 0.000 0.206 179 N C -1.144 174.333 175.510 -0.054 0.000 1.151 179 N CA 0.121 53.191 53.050 0.034 0.000 0.878 179 N CB 0.833 39.350 38.487 0.050 0.000 1.014 179 N HN 0.234 nan 8.380 nan 0.000 0.512 180 V N 1.770 121.639 119.914 -0.076 0.000 2.612 180 V HA 0.400 4.521 4.120 0.001 0.000 0.301 180 V C -0.443 175.519 176.094 -0.220 0.000 1.059 180 V CA -0.935 61.196 62.300 -0.283 0.000 0.886 180 V CB 1.743 33.276 31.823 -0.482 0.000 1.007 180 V HN 0.142 nan 8.190 nan 0.000 0.426 181 V N 1.730 121.502 119.914 -0.237 0.000 2.823 181 V HA 0.792 4.913 4.120 0.001 0.000 0.312 181 V C -0.762 175.197 176.094 -0.226 0.000 1.072 181 V CA -0.909 61.267 62.300 -0.206 0.000 0.937 181 V CB 2.010 33.786 31.823 -0.077 0.000 1.013 181 V HN 0.854 nan 8.190 nan 0.000 0.430 182 K N 4.236 124.529 120.400 -0.178 0.000 2.259 182 K HA 0.858 5.179 4.320 0.001 0.000 0.252 182 K C -0.724 175.815 176.600 -0.100 0.000 0.936 182 K CA -0.893 55.300 56.287 -0.156 0.000 0.810 182 K CB 2.029 34.494 32.500 -0.059 0.000 1.143 182 K HN 1.059 nan 8.250 nan 0.000 0.427 183 M N 1.250 120.793 119.600 -0.096 0.000 2.593 183 M HA 0.531 5.012 4.480 0.001 0.000 0.290 183 M C -1.266 174.955 176.300 -0.133 0.000 1.244 183 M CA -0.975 54.248 55.300 -0.129 0.000 0.857 183 M CB 2.070 34.604 32.600 -0.110 0.000 1.738 183 M HN 0.227 nan 8.290 nan 0.000 0.461 184 K N 2.290 122.548 120.400 -0.237 0.000 2.098 184 K HA 0.796 5.117 4.320 0.001 0.000 0.257 184 K C -0.550 176.015 176.600 -0.059 0.000 0.999 184 K CA -0.471 55.721 56.287 -0.159 0.000 0.924 184 K CB 1.609 33.968 32.500 -0.235 0.000 1.028 184 K HN 0.884 nan 8.250 nan 0.000 0.466 185 I N -5.114 115.535 120.570 0.132 0.000 3.195 185 I HA 0.567 4.737 4.170 0.001 0.000 0.313 185 I C 0.481 176.788 176.117 0.316 0.000 1.237 185 I CA -0.811 60.669 61.300 0.299 0.000 0.963 185 I CB 2.149 40.328 38.000 0.297 0.000 1.278 185 I HN 0.673 nan 8.210 nan 0.000 0.460 186 G N 1.309 110.357 108.800 0.413 0.000 2.176 186 G HA2 -0.171 3.790 3.960 0.001 0.000 0.253 186 G HA3 -0.171 3.790 3.960 0.001 0.000 0.253 186 G C 0.723 175.771 174.900 0.247 0.000 0.979 186 G CA 0.160 45.490 45.100 0.384 0.000 0.641 186 G HN 1.504 nan 8.290 nan 0.000 0.530 187 G N -0.529 108.369 108.800 0.163 0.000 3.434 187 G HA2 0.776 4.736 3.960 0.001 0.000 0.258 187 G HA3 0.776 4.736 3.960 0.001 0.000 0.258 187 G C 0.310 174.834 174.900 -0.627 0.000 1.128 187 G CA 1.500 46.358 45.100 -0.404 0.000 0.792 187 G HN 1.749 nan 8.290 nan 0.000 0.539 188 A N -0.416 122.335 122.820 -0.115 0.000 2.599 188 A HA 0.827 5.147 4.320 0.001 0.000 0.290 188 A C -3.104 174.562 177.584 0.137 0.000 1.101 188 A CA -1.147 50.887 52.037 -0.006 0.000 0.674 188 A CB 0.752 19.828 19.000 0.126 0.000 1.277 188 A HN -0.002 nan 8.150 nan 0.000 0.419 189 P HA 0.246 nan 4.420 nan 0.000 0.270 189 P C 1.048 178.411 177.300 0.106 0.000 1.223 189 P CA -0.321 62.835 63.100 0.093 0.000 0.785 189 P CB 0.522 32.248 31.700 0.045 0.000 0.923 190 I N 1.333 121.912 120.570 0.015 0.000 2.118 190 I HA -0.297 3.874 4.170 0.001 0.000 0.241 190 I C 1.777 177.809 176.117 -0.142 0.000 1.070 190 I CA 1.757 62.921 61.300 -0.228 0.000 1.327 190 I CB -0.004 37.703 38.000 -0.488 0.000 1.034 190 I HN 0.360 nan 8.210 nan 0.000 0.405 191 E N 0.640 120.793 120.200 -0.079 0.000 2.153 191 E HA -0.249 4.102 4.350 0.001 0.000 0.194 191 E C 1.978 178.582 176.600 0.006 0.000 0.988 191 E CA 1.319 57.698 56.400 -0.036 0.000 0.811 191 E CB -0.309 29.377 29.700 -0.022 0.000 0.746 191 E HN 0.676 nan 8.360 nan 0.000 0.466 192 E N 0.629 120.851 120.200 0.036 0.000 2.152 192 E HA -0.129 4.222 4.350 0.001 0.000 0.192 192 E C 1.542 178.200 176.600 0.096 0.000 0.983 192 E CA 0.645 57.087 56.400 0.069 0.000 0.818 192 E CB 0.033 29.787 29.700 0.090 0.000 0.758 192 E HN 0.168 nan 8.360 nan 0.000 0.467 193 D N 0.821 121.294 120.400 0.123 0.000 2.117 193 D HA -0.129 4.512 4.640 0.001 0.000 0.198 193 D C 1.914 178.248 176.300 0.057 0.000 0.982 193 D CA 0.670 54.769 54.000 0.166 0.000 0.828 193 D CB -0.147 40.846 40.800 0.321 0.000 0.967 193 D HN 0.058 nan 8.370 nan 0.000 0.464 194 R N 0.351 120.854 120.500 0.004 0.000 2.091 194 R HA -0.122 4.218 4.340 0.001 0.000 0.238 194 R C 2.296 178.561 176.300 -0.059 0.000 1.136 194 R CA 1.146 57.224 56.100 -0.036 0.000 0.959 194 R CB -0.157 30.152 30.300 0.016 0.000 0.856 194 R HN 0.174 nan 8.270 nan 0.000 0.437 195 M N -0.129 119.465 119.600 -0.010 0.000 2.117 195 M HA -0.177 4.304 4.480 0.001 0.000 0.262 195 M C 2.303 178.589 176.300 -0.024 0.000 1.065 195 M CA 1.777 57.072 55.300 -0.007 0.000 1.114 195 M CB -0.339 32.272 32.600 0.018 0.000 1.361 195 M HN 0.159 nan 8.290 nan 0.000 0.408 196 R N 0.367 120.862 120.500 -0.008 0.000 2.096 196 R HA -0.048 4.293 4.340 0.001 0.000 0.235 196 R C 2.068 178.328 176.300 -0.066 0.000 1.127 196 R CA 1.190 57.279 56.100 -0.018 0.000 0.968 196 R CB -0.469 29.837 30.300 0.009 0.000 0.861 196 R HN 0.373 nan 8.270 nan 0.000 0.440 197 I N 0.935 121.439 120.570 -0.111 0.000 2.133 197 I HA -0.244 3.927 4.170 0.001 0.000 0.238 197 I C 2.204 178.184 176.117 -0.229 0.000 1.074 197 I CA 1.450 62.631 61.300 -0.199 0.000 1.342 197 I CB -0.306 37.490 38.000 -0.339 0.000 1.053 197 I HN 0.173 nan 8.210 nan 0.000 0.404 198 E N 0.960 121.008 120.200 -0.252 0.000 2.097 198 E HA -0.278 4.073 4.350 0.001 0.000 0.196 198 E C 2.321 178.879 176.600 -0.071 0.000 1.000 198 E CA 1.420 57.729 56.400 -0.152 0.000 0.804 198 E CB -0.267 29.396 29.700 -0.061 0.000 0.740 198 E HN 0.536 nan 8.360 nan 0.000 0.454 199 A N 0.858 123.644 122.820 -0.057 0.000 1.917 199 A HA -0.189 4.132 4.320 0.001 0.000 0.219 199 A C 2.495 180.057 177.584 -0.036 0.000 1.182 199 A CA 1.596 53.613 52.037 -0.033 0.000 0.633 199 A CB -0.635 18.350 19.000 -0.025 0.000 0.819 199 A HN 0.138 nan 8.150 nan 0.000 0.448 200 V N -0.623 119.260 119.914 -0.051 0.000 2.407 200 V HA -0.148 3.972 4.120 0.001 0.000 0.245 200 V C 2.406 178.479 176.094 -0.035 0.000 1.041 200 V CA 1.419 63.693 62.300 -0.043 0.000 1.040 200 V CB -0.786 31.006 31.823 -0.052 0.000 0.671 200 V HN 0.444 nan 8.190 nan 0.000 0.455 201 L N 0.544 121.739 121.223 -0.047 0.000 2.081 201 L HA -0.202 4.139 4.340 0.001 0.000 0.212 201 L C 2.522 179.392 176.870 -0.000 0.000 1.080 201 L CA 2.242 57.070 54.840 -0.021 0.000 0.754 201 L CB -1.048 40.995 42.059 -0.027 0.000 0.893 201 L HN 0.530 nan 8.230 nan 0.000 0.433 202 E N -0.371 119.827 120.200 -0.004 0.000 2.047 202 E HA -0.255 4.096 4.350 0.001 0.000 0.191 202 E C 2.103 178.703 176.600 0.000 0.000 0.987 202 E CA 1.425 57.827 56.400 0.004 0.000 0.799 202 E CB -0.139 29.562 29.700 0.003 0.000 0.752 202 E HN 0.389 nan 8.360 nan 0.000 0.449 203 E N 0.640 120.835 120.200 -0.008 0.000 2.051 203 E HA -0.161 4.190 4.350 0.001 0.000 0.192 203 E C 2.081 178.679 176.600 -0.005 0.000 0.991 203 E CA 1.985 58.379 56.400 -0.010 0.000 0.799 203 E CB -0.473 29.216 29.700 -0.019 0.000 0.748 203 E HN 0.642 nan 8.360 nan 0.000 0.449 204 I N -3.491 117.078 120.570 -0.002 0.000 3.059 204 I HA 0.263 4.433 4.170 0.001 0.000 0.270 204 I C 1.683 177.805 176.117 0.009 0.000 1.238 204 I CA 0.591 61.894 61.300 0.004 0.000 1.478 204 I CB -0.655 37.347 38.000 0.003 0.000 1.097 204 I HN 0.197 nan 8.210 nan 0.000 0.455 205 G N 2.991 111.797 108.800 0.010 0.000 2.690 205 G HA2 -0.408 3.552 3.960 0.001 0.000 0.334 205 G HA3 -0.408 3.552 3.960 0.001 0.000 0.334 205 G C 0.762 175.674 174.900 0.020 0.000 1.250 205 G CA 1.022 46.132 45.100 0.016 0.000 0.994 205 G HN 0.546 nan 8.290 nan 0.000 0.549 206 K N 0.931 121.342 120.400 0.019 0.000 2.399 206 K HA 0.221 4.542 4.320 0.001 0.000 0.204 206 K C 0.607 177.218 176.600 0.019 0.000 1.023 206 K CA 0.259 56.559 56.287 0.022 0.000 1.127 206 K CB 0.565 33.078 32.500 0.022 0.000 0.856 206 K HN 0.367 nan 8.250 nan 0.000 0.514 207 D N 0.767 121.176 120.400 0.015 0.000 2.350 207 D HA 0.091 4.732 4.640 0.001 0.000 0.213 207 D C 0.210 176.519 176.300 0.014 0.000 1.031 207 D CA 0.338 54.347 54.000 0.015 0.000 0.861 207 D CB 0.802 41.611 40.800 0.015 0.000 0.926 207 D HN 0.193 nan 8.370 nan 0.000 0.520 208 A N 0.057 122.880 122.820 0.006 0.000 2.601 208 A HA 0.515 4.836 4.320 0.001 0.000 0.291 208 A C -1.371 176.193 177.584 -0.033 0.000 1.075 208 A CA -0.718 51.310 52.037 -0.015 0.000 0.671 208 A CB 1.521 20.517 19.000 -0.005 0.000 1.277 208 A HN -0.095 nan 8.150 nan 0.000 0.417 209 Q N -0.403 119.339 119.800 -0.097 0.000 2.301 209 Q HA 0.655 4.995 4.340 0.001 0.000 0.267 209 Q C -1.401 174.516 176.000 -0.140 0.000 1.035 209 Q CA -0.871 54.880 55.803 -0.088 0.000 0.856 209 Q CB 2.585 31.267 28.738 -0.094 0.000 1.337 209 Q HN 0.653 nan 8.270 nan 0.000 0.450 210 L N 1.082 122.269 121.223 -0.061 0.000 2.329 210 L HA 0.797 5.138 4.340 0.001 0.000 0.279 210 L C -1.522 175.290 176.870 -0.098 0.000 1.014 210 L CA -0.252 54.532 54.840 -0.093 0.000 0.814 210 L CB 1.668 43.698 42.059 -0.049 0.000 1.257 210 L HN 0.702 nan 8.230 nan 0.000 0.424 211 A N 4.623 127.301 122.820 -0.236 0.000 2.355 211 A HA 0.756 5.077 4.320 0.001 0.000 0.317 211 A C -1.028 176.478 177.584 -0.130 0.000 1.094 211 A CA -0.335 51.499 52.037 -0.338 0.000 0.764 211 A CB 1.491 19.831 19.000 -1.100 0.000 1.230 211 A HN 1.027 nan 8.150 nan 0.000 0.448 212 V N -0.386 119.566 119.914 0.062 0.000 2.667 212 V HA 0.805 4.926 4.120 0.001 0.000 0.308 212 V C -0.931 175.315 176.094 0.253 0.000 1.048 212 V CA -0.694 61.683 62.300 0.129 0.000 0.928 212 V CB 1.811 33.714 31.823 0.134 0.000 1.004 212 V HN 0.785 nan 8.190 nan 0.000 0.444 213 D N 2.843 123.345 120.400 0.169 0.000 2.542 213 D HA 0.663 5.304 4.640 0.001 0.000 0.252 213 D C 0.398 176.729 176.300 0.051 0.000 1.222 213 D CA 0.006 54.099 54.000 0.156 0.000 0.895 213 D CB 2.052 42.943 40.800 0.151 0.000 1.207 213 D HN 0.848 nan 8.370 nan 0.000 0.558 214 A N 3.756 126.545 122.820 -0.053 0.000 2.251 214 A HA 0.088 4.409 4.320 0.001 0.000 0.209 214 A C 0.939 178.350 177.584 -0.288 0.000 1.187 214 A CA -0.098 51.732 52.037 -0.346 0.000 0.823 214 A CB -0.382 18.062 19.000 -0.926 0.000 0.846 214 A HN 0.747 nan 8.150 nan 0.000 0.486 215 N N -0.918 117.715 118.700 -0.113 0.000 2.696 215 N HA -0.224 4.517 4.740 0.001 0.000 0.249 215 N C 0.840 176.277 175.510 -0.122 0.000 1.090 215 N CA 1.210 54.228 53.050 -0.053 0.000 0.716 215 N CB -1.484 37.054 38.487 0.086 0.000 1.020 215 N HN 1.309 nan 8.380 nan 0.000 0.548 216 G N -0.135 108.544 108.800 -0.202 0.000 2.225 216 G HA2 -0.382 3.578 3.960 0.001 0.000 0.267 216 G HA3 -0.382 3.578 3.960 0.001 0.000 0.267 216 G C 0.861 175.743 174.900 -0.030 0.000 1.024 216 G CA 1.052 46.044 45.100 -0.179 0.000 0.784 216 G HN 0.567 nan 8.290 nan 0.000 0.507 217 R N -0.806 119.643 120.500 -0.084 0.000 2.173 217 R HA 0.309 4.650 4.340 0.001 0.000 0.208 217 R C 1.019 177.408 176.300 0.147 0.000 1.035 217 R CA 0.232 56.388 56.100 0.093 0.000 1.004 217 R CB -0.160 30.158 30.300 0.031 0.000 0.917 217 R HN 0.264 nan 8.270 nan 0.000 0.462 218 F N 1.597 121.562 119.950 0.025 0.000 2.418 218 F HA 0.214 4.742 4.527 0.001 0.000 0.341 218 F C 0.800 176.610 175.800 0.017 0.000 1.120 218 F CA -1.631 56.372 58.000 0.005 0.000 1.232 218 F CB -0.122 38.867 39.000 -0.018 0.000 1.175 218 F HN 0.109 nan 8.300 nan 0.000 0.569 219 N N 1.124 119.962 118.700 0.231 0.000 2.448 219 N HA 0.252 4.993 4.740 0.001 0.000 0.274 219 N C 0.756 176.334 175.510 0.113 0.000 1.239 219 N CA -0.680 52.446 53.050 0.127 0.000 0.982 219 N CB 0.067 38.603 38.487 0.081 0.000 1.199 219 N HN 0.446 nan 8.380 nan 0.000 0.576 220 L N -0.215 121.053 121.223 0.075 0.000 1.989 220 L HA -0.124 4.217 4.340 0.001 0.000 0.211 220 L C 1.858 178.745 176.870 0.028 0.000 1.071 220 L CA 1.934 56.812 54.840 0.065 0.000 0.749 220 L CB -0.988 41.106 42.059 0.058 0.000 0.890 220 L HN 0.696 nan 8.230 nan 0.000 0.431 221 E N -1.312 118.891 120.200 0.004 0.000 2.077 221 E HA -0.206 4.144 4.350 0.001 0.000 0.193 221 E C 1.938 178.508 176.600 -0.050 0.000 0.989 221 E CA 1.802 58.178 56.400 -0.039 0.000 0.800 221 E CB -0.221 29.461 29.700 -0.029 0.000 0.746 221 E HN 0.573 nan 8.360 nan 0.000 0.452 222 T N 0.086 114.616 114.554 -0.040 0.000 2.777 222 T HA -0.110 4.240 4.350 0.001 0.000 0.266 222 T C 1.892 176.499 174.700 -0.156 0.000 1.040 222 T CA 1.148 63.169 62.100 -0.132 0.000 1.141 222 T CB -0.502 68.237 68.868 -0.214 0.000 0.868 222 T HN 0.361 nan 8.240 nan 0.000 0.444 223 G N 1.289 110.106 108.800 0.028 0.000 2.442 223 G HA2 -0.140 3.821 3.960 0.001 0.000 0.219 223 G HA3 -0.140 3.821 3.960 0.001 0.000 0.219 223 G C 1.518 176.544 174.900 0.210 0.000 1.141 223 G CA 0.479 45.726 45.100 0.244 0.000 0.763 223 G HN 0.489 nan 8.290 nan 0.000 0.554 224 I N 1.158 121.751 120.570 0.038 0.000 2.252 224 I HA -0.108 4.063 4.170 0.001 0.000 0.245 224 I C 3.287 179.370 176.117 -0.058 0.000 1.102 224 I CA 0.790 62.028 61.300 -0.103 0.000 1.385 224 I CB -0.234 37.501 38.000 -0.441 0.000 1.064 224 I HN 0.244 nan 8.210 nan 0.000 0.414 225 A N 0.425 123.213 122.820 -0.054 0.000 1.883 225 A HA -0.265 4.056 4.320 0.001 0.000 0.217 225 A C 2.184 179.752 177.584 -0.026 0.000 1.186 225 A CA 1.643 53.643 52.037 -0.061 0.000 0.624 225 A CB -1.160 17.788 19.000 -0.086 0.000 0.822 225 A HN 0.409 nan 8.150 nan 0.000 0.444 226 Y N -0.187 120.048 120.300 -0.109 0.000 2.352 226 Y HA -0.082 4.469 4.550 0.001 0.000 0.292 226 Y C 2.829 178.706 175.900 -0.038 0.000 1.136 226 Y CA 0.892 58.948 58.100 -0.073 0.000 1.227 226 Y CB -0.186 38.236 38.460 -0.063 0.000 0.991 226 Y HN 0.371 nan 8.280 nan 0.000 0.545 227 A N 0.252 123.201 122.820 0.215 0.000 1.877 227 A HA -0.212 4.109 4.320 0.001 0.000 0.216 227 A C 2.126 179.884 177.584 0.289 0.000 1.186 227 A CA 1.790 54.000 52.037 0.288 0.000 0.620 227 A CB -0.466 18.799 19.000 0.442 0.000 0.822 227 A HN 0.375 nan 8.150 nan 0.000 0.443 228 K N -1.128 119.375 120.400 0.171 0.000 2.152 228 K HA -0.117 4.204 4.320 0.001 0.000 0.206 228 K C 2.134 178.780 176.600 0.077 0.000 1.048 228 K CA 1.472 57.830 56.287 0.118 0.000 0.933 228 K CB -0.213 32.317 32.500 0.050 0.000 0.721 228 K HN 0.515 nan 8.250 nan 0.000 0.447 229 M N 0.519 120.150 119.600 0.052 0.000 2.160 229 M HA -0.071 4.410 4.480 0.001 0.000 0.264 229 M C 1.713 178.119 176.300 0.177 0.000 1.073 229 M CA 1.433 56.764 55.300 0.053 0.000 1.142 229 M CB -0.179 32.391 32.600 -0.050 0.000 1.358 229 M HN 0.059 nan 8.290 nan 0.000 0.422 230 L N 1.297 122.637 121.223 0.195 0.000 2.093 230 L HA -0.122 4.219 4.340 0.001 0.000 0.208 230 L C 2.633 179.724 176.870 0.368 0.000 1.085 230 L CA 1.709 56.730 54.840 0.301 0.000 0.755 230 L CB -1.153 40.947 42.059 0.068 0.000 0.904 230 L HN 0.448 nan 8.230 nan 0.000 0.435 231 R N -1.108 119.573 120.500 0.303 0.000 2.241 231 R HA -0.113 4.228 4.340 0.001 0.000 0.224 231 R C 0.908 177.197 176.300 -0.019 0.000 1.101 231 R CA 1.307 57.467 56.100 0.099 0.000 0.995 231 R CB -0.581 29.742 30.300 0.040 0.000 0.870 231 R HN 0.278 nan 8.270 nan 0.000 0.463 232 D N -0.055 120.279 120.400 -0.110 0.000 2.363 232 D HA -0.005 4.636 4.640 0.001 0.000 0.220 232 D C -0.368 175.666 176.300 -0.442 0.000 0.994 232 D CA 0.757 54.565 54.000 -0.320 0.000 0.890 232 D CB 0.075 40.590 40.800 -0.474 0.000 0.906 232 D HN 0.228 nan 8.370 nan 0.000 0.530 233 Y N 0.137 120.464 120.300 0.044 0.000 2.446 233 Y HA 0.309 4.860 4.550 0.001 0.000 0.338 233 Y C -1.722 174.212 175.900 0.057 0.000 1.055 233 Y CA -2.690 55.439 58.100 0.048 0.000 1.101 233 Y CB 1.064 39.557 38.460 0.055 0.000 1.221 233 Y HN -0.224 nan 8.280 nan 0.000 0.460 234 P HA 0.074 nan 4.420 nan 0.000 0.225 234 P C -0.771 176.637 177.300 0.181 0.000 1.768 234 P CA 0.049 63.240 63.100 0.150 0.000 0.943 234 P CB -0.278 31.492 31.700 0.118 0.000 1.936 235 L N 0.533 121.886 121.223 0.217 0.000 2.452 235 L HA 0.129 4.470 4.340 0.001 0.000 0.267 235 L C 1.783 178.820 176.870 0.279 0.000 1.188 235 L CA 0.014 54.994 54.840 0.234 0.000 0.821 235 L CB -0.791 41.436 42.059 0.280 0.000 1.102 235 L HN 0.053 nan 8.230 nan 0.000 0.470 236 F N 1.980 121.963 119.950 0.054 0.000 2.163 236 F HA 0.014 4.541 4.527 0.001 0.000 0.297 236 F C 0.173 176.160 175.800 0.312 0.000 1.094 236 F CA 0.706 58.740 58.000 0.057 0.000 1.290 236 F CB 0.259 39.125 39.000 -0.224 0.000 1.017 236 F HN 0.560 nan 8.300 nan 0.000 0.483 237 W N -1.758 119.699 121.300 0.262 0.000 3.161 237 W HA 0.343 5.003 4.660 0.001 0.000 0.314 237 W C -2.453 174.254 176.519 0.313 0.000 1.245 237 W CA -2.224 55.278 57.345 0.261 0.000 1.191 237 W CB -0.501 29.070 29.460 0.186 0.000 1.392 237 W HN -0.134 nan 8.180 nan 0.000 0.568 238 Y N 3.367 123.984 120.300 0.529 0.000 2.402 238 Y HA 0.521 5.072 4.550 0.001 0.000 0.332 238 Y C -0.310 175.702 175.900 0.188 0.000 0.960 238 Y CA -1.998 56.240 58.100 0.229 0.000 1.228 238 Y CB 0.804 39.109 38.460 -0.258 0.000 1.120 238 Y HN 0.668 nan 8.280 nan 0.000 0.491 239 E N 4.261 124.693 120.200 0.388 0.000 2.231 239 E HA 0.193 4.543 4.350 0.001 0.000 0.277 239 E C -0.517 176.026 176.600 -0.095 0.000 0.999 239 E CA -0.526 55.915 56.400 0.068 0.000 0.827 239 E CB 0.728 30.564 29.700 0.226 0.000 1.101 239 E HN 0.739 nan 8.360 nan 0.000 0.393 240 E N 2.589 122.681 120.200 -0.179 0.000 2.173 240 E HA -0.239 4.112 4.350 0.001 0.000 0.160 240 E C 0.265 176.696 176.600 -0.282 0.000 1.581 240 E CA 0.114 56.390 56.400 -0.206 0.000 0.618 240 E CB -0.579 29.029 29.700 -0.153 0.000 1.049 240 E HN 0.499 nan 8.360 nan 0.000 0.311 241 V N 1.744 121.433 119.914 -0.375 0.000 2.223 241 V HA -0.121 3.999 4.120 0.001 0.000 0.244 241 V C 1.542 177.505 176.094 -0.218 0.000 1.045 241 V CA 2.175 64.243 62.300 -0.385 0.000 1.000 241 V CB -0.459 31.100 31.823 -0.440 0.000 0.635 241 V HN 0.605 nan 8.190 nan 0.000 0.445 242 G N -1.348 107.375 108.800 -0.129 0.000 2.887 242 G HA2 0.324 4.285 3.960 0.001 0.000 0.277 242 G HA3 0.324 4.285 3.960 0.001 0.000 0.277 242 G C -1.122 173.723 174.900 -0.092 0.000 1.346 242 G CA -0.319 44.749 45.100 -0.053 0.000 1.058 242 G HN 0.227 nan 8.290 nan 0.000 0.535 243 D N -0.089 120.275 120.400 -0.060 0.000 2.571 243 D HA 0.007 4.648 4.640 0.001 0.000 0.231 243 D C -1.105 175.094 176.300 -0.168 0.000 1.133 243 D CA -0.849 53.091 54.000 -0.099 0.000 0.862 243 D CB 1.587 42.348 40.800 -0.066 0.000 1.179 243 D HN -0.105 nan 8.370 nan 0.000 0.474 244 P HA -0.097 nan 4.420 nan 0.000 0.218 244 P C 1.092 178.212 177.300 -0.299 0.000 1.146 244 P CA 1.028 64.001 63.100 -0.211 0.000 0.813 244 P CB 0.172 31.743 31.700 -0.215 0.000 0.778 245 L N -1.867 119.132 121.223 -0.374 0.000 2.640 245 L HA 0.166 4.507 4.340 0.001 0.000 0.230 245 L C 0.892 177.262 176.870 -0.832 0.000 1.123 245 L CA 0.078 54.513 54.840 -0.675 0.000 0.900 245 L CB -0.177 41.675 42.059 -0.345 0.000 1.146 245 L HN -0.157 nan 8.230 nan 0.000 0.484 246 D N -0.398 119.719 120.400 -0.470 0.000 2.619 246 D HA -0.002 4.639 4.640 0.001 0.000 0.224 246 D C 0.950 177.135 176.300 -0.191 0.000 1.133 246 D CA -0.235 53.599 54.000 -0.277 0.000 1.017 246 D CB 0.293 41.020 40.800 -0.121 0.000 1.077 246 D HN 0.107 nan 8.370 nan 0.000 0.503 247 Y N 1.246 121.560 120.300 0.024 0.000 2.207 247 Y HA -0.174 4.377 4.550 0.001 0.000 0.287 247 Y C 2.485 178.421 175.900 0.061 0.000 1.156 247 Y CA 1.066 59.198 58.100 0.053 0.000 1.182 247 Y CB -0.822 37.711 38.460 0.122 0.000 0.979 247 Y HN 0.408 nan 8.280 nan 0.000 0.521 248 A N 0.103 123.029 122.820 0.177 0.000 1.933 248 A HA -0.159 4.162 4.320 0.001 0.000 0.218 248 A C 2.338 179.985 177.584 0.105 0.000 1.175 248 A CA 1.546 53.660 52.037 0.128 0.000 0.628 248 A CB -1.067 17.982 19.000 0.081 0.000 0.814 248 A HN 0.538 nan 8.150 nan 0.000 0.444 249 L N -0.933 120.334 121.223 0.074 0.000 1.994 249 L HA -0.240 4.101 4.340 0.001 0.000 0.208 249 L C 2.725 179.646 176.870 0.084 0.000 1.071 249 L CA 2.403 57.286 54.840 0.071 0.000 0.745 249 L CB -0.373 41.709 42.059 0.039 0.000 0.892 249 L HN 0.489 nan 8.230 nan 0.000 0.431 250 Q N 0.268 120.109 119.800 0.069 0.000 2.112 250 Q HA -0.239 4.101 4.340 0.001 0.000 0.206 250 Q C 2.005 178.065 176.000 0.100 0.000 0.987 250 Q CA 2.444 58.286 55.803 0.064 0.000 0.858 250 Q CB -0.440 28.339 28.738 0.070 0.000 0.905 250 Q HN 0.629 nan 8.270 nan 0.000 0.420 251 A N 0.092 122.985 122.820 0.122 0.000 1.898 251 A HA 0.012 4.333 4.320 0.001 0.000 0.216 251 A C 2.281 179.936 177.584 0.119 0.000 1.181 251 A CA 1.759 53.867 52.037 0.119 0.000 0.620 251 A CB -1.131 17.945 19.000 0.126 0.000 0.819 251 A HN 0.536 nan 8.150 nan 0.000 0.442 252 A N -0.944 121.958 122.820 0.137 0.000 2.070 252 A HA 0.033 4.354 4.320 0.001 0.000 0.220 252 A C 1.897 179.634 177.584 0.255 0.000 1.159 252 A CA 1.450 53.592 52.037 0.175 0.000 0.656 252 A CB -0.421 18.696 19.000 0.195 0.000 0.800 252 A HN 0.383 nan 8.150 nan 0.000 0.453 253 L N -0.623 120.746 121.223 0.242 0.000 2.201 253 L HA -0.048 4.292 4.340 0.001 0.000 0.212 253 L C 2.845 179.893 176.870 0.298 0.000 1.105 253 L CA 1.450 56.485 54.840 0.325 0.000 0.775 253 L CB -0.979 41.205 42.059 0.207 0.000 0.913 253 L HN 0.404 nan 8.230 nan 0.000 0.440 254 A N -0.719 122.206 122.820 0.176 0.000 1.986 254 A HA -0.282 4.039 4.320 0.001 0.000 0.220 254 A C 2.313 179.921 177.584 0.040 0.000 1.171 254 A CA 1.840 53.952 52.037 0.123 0.000 0.640 254 A CB -0.571 18.472 19.000 0.072 0.000 0.811 254 A HN 0.571 nan 8.150 nan 0.000 0.451 255 E N -1.644 118.503 120.200 -0.088 0.000 2.268 255 E HA -0.122 4.228 4.350 0.001 0.000 0.195 255 E C 0.901 177.200 176.600 -0.502 0.000 0.995 255 E CA 1.020 57.192 56.400 -0.380 0.000 0.836 255 E CB -0.118 29.189 29.700 -0.654 0.000 0.763 255 E HN 0.663 nan 8.360 nan 0.000 0.491 256 F N -1.338 118.703 119.950 0.151 0.000 2.724 256 F HA 0.231 4.759 4.527 0.001 0.000 0.306 256 F C -0.085 175.871 175.800 0.261 0.000 1.100 256 F CA -0.326 57.781 58.000 0.177 0.000 1.255 256 F CB 0.609 39.722 39.000 0.188 0.000 1.072 256 F HN -0.074 nan 8.300 nan 0.000 0.589 257 Y N 1.710 122.167 120.300 0.261 0.000 2.488 257 Y HA 0.403 4.954 4.550 0.001 0.000 0.330 257 Y C -2.286 173.707 175.900 0.156 0.000 1.013 257 Y CA -2.843 55.400 58.100 0.239 0.000 1.304 257 Y CB 1.202 39.874 38.460 0.353 0.000 1.098 257 Y HN -0.145 nan 8.280 nan 0.000 0.498 258 P HA 0.015 nan 4.420 nan 0.000 0.219 258 P C 0.717 177.941 177.300 -0.125 0.000 1.150 258 P CA 0.955 63.999 63.100 -0.093 0.000 0.814 258 P CB 0.319 31.954 31.700 -0.108 0.000 0.787 259 G N 1.537 110.119 108.800 -0.364 0.000 2.594 259 G HA2 0.228 4.189 3.960 0.001 0.000 0.243 259 G HA3 0.228 4.189 3.960 0.001 0.000 0.243 259 G C -2.342 172.657 174.900 0.165 0.000 1.229 259 G CA -0.893 44.095 45.100 -0.186 0.000 0.843 259 G HN 0.046 nan 8.290 nan 0.000 0.578 260 P HA 0.017 nan 4.420 nan 0.000 0.265 260 P C -0.290 177.271 177.300 0.435 0.000 1.193 260 P CA 0.685 63.927 63.100 0.237 0.000 0.765 260 P CB 0.690 32.491 31.700 0.169 0.000 0.823 261 M N 1.688 121.455 119.600 0.278 0.000 2.716 261 M HA 0.731 5.212 4.480 0.001 0.000 0.307 261 M C -0.239 176.071 176.300 0.017 0.000 1.223 261 M CA -0.842 54.571 55.300 0.188 0.000 0.871 261 M CB 2.684 35.342 32.600 0.096 0.000 1.739 261 M HN 0.359 nan 8.290 nan 0.000 0.475 262 A N 0.592 123.315 122.820 -0.161 0.000 2.572 262 A HA 0.913 5.234 4.320 0.001 0.000 0.295 262 A C -0.865 176.545 177.584 -0.289 0.000 1.072 262 A CA -0.534 51.302 52.037 -0.335 0.000 0.691 262 A CB 2.300 20.763 19.000 -0.895 0.000 1.291 262 A HN 0.769 nan 8.150 nan 0.000 0.404 263 T N -1.392 112.986 114.554 -0.292 0.000 2.663 263 T HA 0.586 4.937 4.350 0.001 0.000 0.305 263 T C 0.474 174.982 174.700 -0.321 0.000 1.660 263 T CA 0.964 62.914 62.100 -0.250 0.000 0.976 263 T CB 0.589 69.346 68.868 -0.186 0.000 1.705 263 T HN 2.642 nan 8.240 nan 0.000 0.494 264 G N 1.079 109.724 108.800 -0.258 0.000 2.284 264 G HA2 -0.193 3.768 3.960 0.001 0.000 0.201 264 G HA3 -0.193 3.768 3.960 0.001 0.000 0.201 264 G C 0.773 175.574 174.900 -0.166 0.000 0.998 264 G CA 1.255 46.185 45.100 -0.284 0.000 0.651 264 G HN 1.086 nan 8.290 nan 0.000 0.489 265 E N 0.415 120.508 120.200 -0.180 0.000 2.209 265 E HA -0.094 4.257 4.350 0.001 0.000 0.196 265 E C 1.315 177.740 176.600 -0.291 0.000 0.993 265 E CA 1.252 57.545 56.400 -0.179 0.000 0.819 265 E CB -0.219 29.317 29.700 -0.273 0.000 0.745 265 E HN 0.409 nan 8.360 nan 0.000 0.477 266 N N 0.541 119.006 118.700 -0.391 0.000 2.251 266 N HA 0.199 4.940 4.740 0.001 0.000 0.217 266 N C -0.676 174.163 175.510 -1.119 0.000 1.124 266 N CA 0.143 52.773 53.050 -0.700 0.000 0.843 266 N CB 0.677 38.963 38.487 -0.335 0.000 1.024 266 N HN 0.203 nan 8.380 nan 0.000 0.501 267 L N 0.613 121.355 121.223 -0.802 0.000 2.287 267 L HA 0.402 4.743 4.340 0.001 0.000 0.287 267 L C -0.192 176.349 176.870 -0.549 0.000 1.022 267 L CA -0.550 53.992 54.840 -0.498 0.000 0.814 267 L CB 0.736 42.773 42.059 -0.037 0.000 1.217 267 L HN -0.069 nan 8.230 nan 0.000 0.420 268 F N 0.683 120.679 119.950 0.077 0.000 2.708 268 F HA 0.215 4.742 4.527 0.001 0.000 0.300 268 F C 0.829 176.685 175.800 0.092 0.000 1.118 268 F CA -0.474 57.569 58.000 0.073 0.000 1.307 268 F CB 0.328 39.353 39.000 0.043 0.000 0.986 268 F HN 0.411 nan 8.300 nan 0.000 0.522 269 S N -2.473 113.254 115.700 0.045 0.000 2.570 269 S HA 0.273 4.743 4.470 0.001 0.000 0.270 269 S C 0.359 174.799 174.600 -0.266 0.000 1.149 269 S CA -0.593 57.540 58.200 -0.112 0.000 0.837 269 S CB 0.910 63.777 63.200 -0.555 0.000 1.124 269 S HN 0.348 nan 8.310 nan 0.000 0.465 270 H N 0.462 119.375 119.070 -0.262 0.000 2.457 270 H HA 0.079 4.636 4.556 0.001 0.000 0.294 270 H C 1.539 176.704 175.328 -0.271 0.000 1.064 270 H CA 1.773 57.630 56.048 -0.318 0.000 1.330 270 H CB -0.334 29.273 29.762 -0.258 0.000 1.395 270 H HN 0.565 nan 8.280 nan 0.000 0.541 271 Q N 0.641 119.995 119.800 -0.744 0.000 2.079 271 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 271 Q C 1.710 177.565 176.000 -0.242 0.000 0.974 271 Q CA 1.590 57.118 55.803 -0.458 0.000 0.840 271 Q CB 0.083 28.591 28.738 -0.384 0.000 0.898 271 Q HN 0.575 nan 8.270 nan 0.000 0.430 272 D N -0.194 120.081 120.400 -0.209 0.000 2.149 272 D HA -0.065 4.575 4.640 0.001 0.000 0.201 272 D C 1.692 177.896 176.300 -0.160 0.000 0.972 272 D CA 1.213 55.165 54.000 -0.081 0.000 0.835 272 D CB -0.045 40.742 40.800 -0.021 0.000 0.966 272 D HN 0.268 nan 8.370 nan 0.000 0.476 273 A N 1.187 123.802 122.820 -0.340 0.000 1.902 273 A HA -0.190 4.131 4.320 0.001 0.000 0.217 273 A C 2.187 179.543 177.584 -0.379 0.000 1.181 273 A CA 1.460 53.210 52.037 -0.479 0.000 0.623 273 A CB -0.501 17.881 19.000 -1.029 0.000 0.818 273 A HN 0.117 nan 8.150 nan 0.000 0.443 274 R N -0.265 120.025 120.500 -0.350 0.000 2.096 274 R HA -0.155 4.186 4.340 0.001 0.000 0.235 274 R C 1.665 177.681 176.300 -0.473 0.000 1.127 274 R CA 1.714 57.588 56.100 -0.377 0.000 0.968 274 R CB -0.279 29.899 30.300 -0.203 0.000 0.861 274 R HN 0.503 nan 8.270 nan 0.000 0.440 275 N N 0.797 119.265 118.700 -0.385 0.000 2.188 275 N HA -0.164 4.577 4.740 0.001 0.000 0.184 275 N C 1.648 176.604 175.510 -0.923 0.000 1.018 275 N CA 0.901 53.652 53.050 -0.498 0.000 0.858 275 N CB -0.265 38.082 38.487 -0.232 0.000 0.989 275 N HN 0.194 nan 8.380 nan 0.000 0.426 276 L N 1.235 121.995 121.223 -0.771 0.000 2.017 276 L HA -0.018 4.323 4.340 0.001 0.000 0.208 276 L C 1.907 178.498 176.870 -0.465 0.000 1.073 276 L CA 1.395 55.887 54.840 -0.580 0.000 0.745 276 L CB -0.627 41.357 42.059 -0.125 0.000 0.894 276 L HN 0.094 nan 8.230 nan 0.000 0.432 277 L N -1.023 119.881 121.223 -0.531 0.000 2.201 277 L HA -0.133 4.207 4.340 0.001 0.000 0.212 277 L C 2.669 179.235 176.870 -0.506 0.000 1.105 277 L CA 0.956 55.472 54.840 -0.540 0.000 0.775 277 L CB -0.477 41.120 42.059 -0.770 0.000 0.913 277 L HN 0.276 nan 8.230 nan 0.000 0.440 278 R N -1.206 118.863 120.500 -0.717 0.000 2.100 278 R HA -0.049 4.292 4.340 0.001 0.000 0.220 278 R C 1.478 177.315 176.300 -0.772 0.000 1.091 278 R CA 1.119 56.730 56.100 -0.815 0.000 0.986 278 R CB 0.114 29.630 30.300 -1.306 0.000 0.888 278 R HN 0.302 nan 8.270 nan 0.000 0.444 279 Y N -2.363 117.804 120.300 -0.220 0.000 2.430 279 Y HA 0.335 4.885 4.550 0.001 0.000 0.254 279 Y C 2.015 177.911 175.900 -0.006 0.000 1.088 279 Y CA -0.171 57.870 58.100 -0.097 0.000 1.267 279 Y CB -0.222 38.192 38.460 -0.076 0.000 1.204 279 Y HN 0.009 nan 8.280 nan 0.000 0.515 280 G N 0.296 109.123 108.800 0.044 0.000 2.509 280 G HA2 0.099 4.060 3.960 0.001 0.000 0.218 280 G HA3 0.099 4.060 3.960 0.001 0.000 0.218 280 G C 1.670 176.638 174.900 0.114 0.000 1.124 280 G CA 0.607 45.788 45.100 0.135 0.000 0.776 280 G HN 0.597 nan 8.290 nan 0.000 0.547 281 G N -0.222 108.634 108.800 0.093 0.000 2.283 281 G HA2 -0.324 3.637 3.960 0.001 0.000 0.280 281 G HA3 -0.324 3.637 3.960 0.001 0.000 0.280 281 G C 0.423 175.389 174.900 0.111 0.000 1.029 281 G CA 0.610 45.769 45.100 0.097 0.000 0.840 281 G HN 0.473 nan 8.290 nan 0.000 0.505 282 M N -1.047 118.646 119.600 0.156 0.000 2.228 282 M HA 0.453 4.934 4.480 0.001 0.000 0.326 282 M C 0.812 177.227 176.300 0.192 0.000 1.122 282 M CA -0.271 55.150 55.300 0.202 0.000 1.161 282 M CB 0.681 33.442 32.600 0.269 0.000 1.437 282 M HN 0.050 nan 8.290 nan 0.000 0.465 283 R N 2.583 123.124 120.500 0.068 0.000 2.205 283 R HA 0.216 4.557 4.340 0.001 0.000 0.342 283 R C -1.749 174.312 176.300 -0.399 0.000 1.058 283 R CA -1.631 54.395 56.100 -0.123 0.000 0.904 283 R CB -0.192 30.044 30.300 -0.106 0.000 1.089 283 R HN 0.363 nan 8.270 nan 0.000 0.471 284 P HA -0.169 nan 4.420 nan 0.000 0.228 284 P C -0.092 176.682 177.300 -0.877 0.000 1.151 284 P CA 1.042 63.173 63.100 -1.615 0.000 0.770 284 P CB 0.414 31.026 31.700 -1.813 0.000 0.786 285 D N 0.257 120.331 120.400 -0.543 0.000 2.333 285 D HA -0.107 4.534 4.640 0.001 0.000 0.208 285 D C 1.668 177.738 176.300 -0.383 0.000 0.984 285 D CA 0.619 54.385 54.000 -0.390 0.000 0.873 285 D CB -0.383 40.253 40.800 -0.272 0.000 0.935 285 D HN 0.356 nan 8.370 nan 0.000 0.521 286 R N -1.146 119.108 120.500 -0.411 0.000 2.591 286 R HA 0.223 4.563 4.340 0.001 0.000 0.288 286 R C -0.429 175.519 176.300 -0.587 0.000 0.947 286 R CA -0.497 55.336 56.100 -0.445 0.000 1.085 286 R CB 0.093 30.241 30.300 -0.254 0.000 1.618 286 R HN -0.150 nan 8.270 nan 0.000 0.524 287 D N 0.906 121.054 120.400 -0.419 0.000 2.383 287 D HA 0.201 4.842 4.640 0.001 0.000 0.248 287 D C -0.772 175.255 176.300 -0.455 0.000 1.170 287 D CA 0.230 54.049 54.000 -0.302 0.000 0.977 287 D CB 0.625 41.438 40.800 0.022 0.000 1.120 287 D HN 0.055 nan 8.370 nan 0.000 0.481 288 W N -0.021 121.206 121.300 -0.123 0.000 2.736 288 W HA 0.494 5.155 4.660 0.001 0.000 0.335 288 W C -0.585 175.735 176.519 -0.332 0.000 1.059 288 W CA -0.758 56.458 57.345 -0.214 0.000 1.226 288 W CB 0.904 30.093 29.460 -0.452 0.000 1.416 288 W HN -0.079 nan 8.180 nan 0.000 0.505 289 L N 2.757 123.917 121.223 -0.104 0.000 2.272 289 L HA 0.363 4.703 4.340 0.001 0.000 0.289 289 L C 0.454 177.042 176.870 -0.470 0.000 1.032 289 L CA -0.620 53.905 54.840 -0.526 0.000 0.810 289 L CB 1.229 42.888 42.059 -0.667 0.000 1.205 289 L HN 0.546 nan 8.230 nan 0.000 0.422 290 Q N 2.795 122.258 119.800 -0.562 0.000 2.225 290 Q HA 0.260 4.600 4.340 0.001 0.000 0.259 290 Q C -0.827 175.115 176.000 -0.097 0.000 0.872 290 Q CA -0.452 55.208 55.803 -0.239 0.000 1.042 290 Q CB 0.213 28.869 28.738 -0.137 0.000 1.142 290 Q HN 0.420 nan 8.270 nan 0.000 0.463 291 F N 1.475 121.484 119.950 0.098 0.000 2.607 291 F HA -0.013 4.515 4.527 0.001 0.000 0.374 291 F C 0.856 176.830 175.800 0.290 0.000 1.104 291 F CA -0.425 57.665 58.000 0.150 0.000 1.296 291 F CB 0.185 39.263 39.000 0.130 0.000 1.085 291 F HN -0.005 nan 8.300 nan 0.000 0.584 292 D N 2.426 123.110 120.400 0.474 0.000 2.414 292 D HA 0.173 4.814 4.640 0.001 0.000 0.232 292 D C 0.829 177.360 176.300 0.384 0.000 1.070 292 D CA -0.728 53.519 54.000 0.413 0.000 0.839 292 D CB 1.058 42.147 40.800 0.482 0.000 1.079 292 D HN 0.652 nan 8.370 nan 0.000 0.521 293 C N 3.300 122.763 119.300 0.271 0.000 2.411 293 C HA 0.041 4.501 4.460 0.001 0.000 0.279 293 C C 2.439 177.528 174.990 0.166 0.000 1.288 293 C CA 0.862 60.013 59.018 0.222 0.000 1.764 293 C CB -1.318 26.423 27.740 0.001 0.000 1.974 293 C HN 0.606 nan 8.230 nan 0.000 0.498 294 A N 0.882 123.782 122.820 0.134 0.000 2.019 294 A HA 0.133 4.454 4.320 0.001 0.000 0.219 294 A C 2.139 179.725 177.584 0.003 0.000 1.164 294 A CA 1.657 53.681 52.037 -0.022 0.000 0.644 294 A CB -0.520 18.341 19.000 -0.232 0.000 0.805 294 A HN 0.760 nan 8.150 nan 0.000 0.449 295 L N -1.137 120.142 121.223 0.094 0.000 2.693 295 L HA 0.178 4.519 4.340 0.001 0.000 0.235 295 L C 0.281 177.129 176.870 -0.038 0.000 1.127 295 L CA 0.065 54.877 54.840 -0.046 0.000 0.914 295 L CB 0.533 42.610 42.059 0.030 0.000 1.193 295 L HN 0.128 nan 8.230 nan 0.000 0.502 296 S N -0.714 115.073 115.700 0.145 0.000 2.422 296 S HA 0.280 4.751 4.470 0.001 0.000 0.226 296 S C -0.429 174.362 174.600 0.319 0.000 1.242 296 S CA -0.476 57.859 58.200 0.225 0.000 1.231 296 S CB -0.049 63.376 63.200 0.375 0.000 1.067 296 S HN 0.349 nan 8.310 nan 0.000 0.462 297 Y N 0.286 120.715 120.300 0.214 0.000 4.409 297 Y HA -0.255 4.296 4.550 0.001 0.000 0.228 297 Y C 1.170 177.331 175.900 0.434 0.000 1.108 297 Y CA 0.951 59.259 58.100 0.347 0.000 1.955 297 Y CB -2.102 36.679 38.460 0.535 0.000 1.615 297 Y HN 0.837 nan 8.280 nan 0.000 0.665 298 G N -0.478 108.535 108.800 0.356 0.000 2.741 298 G HA2 -0.144 3.817 3.960 0.001 0.000 0.222 298 G HA3 -0.144 3.817 3.960 0.001 0.000 0.222 298 G C 0.323 175.353 174.900 0.217 0.000 1.364 298 G CA -0.212 45.059 45.100 0.285 0.000 0.866 298 G HN 0.800 nan 8.290 nan 0.000 0.555 299 L N 0.035 121.317 121.223 0.098 0.000 2.141 299 L HA 0.040 4.380 4.340 0.001 0.000 0.209 299 L C 3.031 179.925 176.870 0.040 0.000 1.094 299 L CA 2.969 57.762 54.840 -0.079 0.000 0.763 299 L CB -0.940 40.724 42.059 -0.657 0.000 0.908 299 L HN 0.773 nan 8.230 nan 0.000 0.437 300 C N -0.252 119.153 119.300 0.174 0.000 2.413 300 C HA -0.142 4.318 4.460 0.001 0.000 0.277 300 C C 2.710 177.510 174.990 -0.316 0.000 1.265 300 C CA 1.128 60.117 59.018 -0.050 0.000 1.752 300 C CB -0.859 26.662 27.740 -0.364 0.000 1.998 300 C HN 0.679 nan 8.230 nan 0.000 0.489 301 E N -0.416 119.633 120.200 -0.253 0.000 2.122 301 E HA -0.132 4.218 4.350 0.001 0.000 0.190 301 E C 1.865 178.441 176.600 -0.039 0.000 0.977 301 E CA 0.944 57.239 56.400 -0.175 0.000 0.820 301 E CB -0.590 29.187 29.700 0.128 0.000 0.770 301 E HN 0.668 nan 8.360 nan 0.000 0.462 302 Y N 1.410 121.680 120.300 -0.050 0.000 2.207 302 Y HA -0.244 4.307 4.550 0.001 0.000 0.287 302 Y C 2.033 177.893 175.900 -0.066 0.000 1.156 302 Y CA 2.227 60.304 58.100 -0.037 0.000 1.182 302 Y CB -0.004 38.446 38.460 -0.015 0.000 0.979 302 Y HN 0.160 nan 8.280 nan 0.000 0.521 303 Q N -0.604 119.217 119.800 0.035 0.000 2.170 303 Q HA -0.205 4.136 4.340 0.001 0.000 0.203 303 Q C 2.275 178.206 176.000 -0.115 0.000 0.976 303 Q CA 1.457 57.261 55.803 0.002 0.000 0.858 303 Q CB -0.164 28.607 28.738 0.056 0.000 0.907 303 Q HN 0.503 nan 8.270 nan 0.000 0.433 304 R N -0.377 119.999 120.500 -0.207 0.000 2.090 304 R HA -0.041 4.300 4.340 0.001 0.000 0.228 304 R C 2.269 178.397 176.300 -0.288 0.000 1.110 304 R CA 1.408 57.317 56.100 -0.318 0.000 0.973 304 R CB -0.112 29.858 30.300 -0.550 0.000 0.869 304 R HN 0.173 nan 8.270 nan 0.000 0.440 305 T N 1.631 116.014 114.554 -0.285 0.000 2.746 305 T HA -0.070 4.280 4.350 0.001 0.000 0.267 305 T C 1.825 176.338 174.700 -0.311 0.000 1.039 305 T CA 0.914 62.804 62.100 -0.349 0.000 1.142 305 T CB -0.085 68.445 68.868 -0.565 0.000 0.866 305 T HN 0.130 nan 8.240 nan 0.000 0.444 306 L N 0.695 121.735 121.223 -0.305 0.000 2.083 306 L HA -0.105 4.235 4.340 0.001 0.000 0.209 306 L C 2.782 179.606 176.870 -0.077 0.000 1.083 306 L CA 1.164 55.904 54.840 -0.166 0.000 0.752 306 L CB -0.390 41.615 42.059 -0.090 0.000 0.899 306 L HN 0.203 nan 8.230 nan 0.000 0.433 307 E N -0.012 120.133 120.200 -0.092 0.000 2.106 307 E HA -0.150 4.201 4.350 0.001 0.000 0.192 307 E C 2.103 178.678 176.600 -0.041 0.000 0.984 307 E CA 0.988 57.352 56.400 -0.061 0.000 0.806 307 E CB -0.114 29.528 29.700 -0.097 0.000 0.750 307 E HN 0.190 nan 8.360 nan 0.000 0.458 308 V N 0.828 120.703 119.914 -0.065 0.000 2.343 308 V HA -0.255 3.866 4.120 0.001 0.000 0.247 308 V C 2.422 178.559 176.094 0.072 0.000 1.051 308 V CA 1.499 63.801 62.300 0.003 0.000 1.036 308 V CB -0.492 31.287 31.823 -0.073 0.000 0.654 308 V HN 0.333 nan 8.190 nan 0.000 0.451 309 L N -0.082 121.141 121.223 0.000 0.000 2.042 309 L HA -0.267 4.074 4.340 0.001 0.000 0.210 309 L C 2.551 179.523 176.870 0.169 0.000 1.076 309 L CA 2.332 57.218 54.840 0.076 0.000 0.749 309 L CB -0.852 41.255 42.059 0.079 0.000 0.893 309 L HN 0.377 nan 8.230 nan 0.000 0.432 310 K N -0.155 120.302 120.400 0.095 0.000 2.097 310 K HA -0.144 4.177 4.320 0.001 0.000 0.206 310 K C 1.880 178.507 176.600 0.045 0.000 1.049 310 K CA 1.650 57.980 56.287 0.073 0.000 0.933 310 K CB 0.033 32.556 32.500 0.037 0.000 0.717 310 K HN 0.167 nan 8.250 nan 0.000 0.442 311 T N -0.004 114.564 114.554 0.024 0.000 3.007 311 T HA -0.065 4.286 4.350 0.001 0.000 0.270 311 T C 0.815 175.374 174.700 -0.236 0.000 1.107 311 T CA 0.830 62.874 62.100 -0.093 0.000 1.118 311 T CB -0.131 68.671 68.868 -0.110 0.000 0.889 311 T HN 0.347 nan 8.240 nan 0.000 0.506 312 H N -0.608 118.497 119.070 0.058 0.000 2.592 312 H HA 0.352 4.909 4.556 0.001 0.000 0.279 312 H C 1.708 177.157 175.328 0.201 0.000 1.089 312 H CA 0.351 56.469 56.048 0.118 0.000 1.150 312 H CB 0.575 30.406 29.762 0.115 0.000 1.575 312 H HN 0.459 nan 8.280 nan 0.000 0.547 313 G N 0.954 109.869 108.800 0.192 0.000 2.143 313 G HA2 -0.251 3.710 3.960 0.001 0.000 0.248 313 G HA3 -0.251 3.710 3.960 0.001 0.000 0.248 313 G C -0.451 174.494 174.900 0.074 0.000 0.991 313 G CA -0.033 45.123 45.100 0.094 0.000 0.689 313 G HN 0.244 nan 8.290 nan 0.000 0.522 314 W N 0.547 121.851 121.300 0.005 0.000 2.449 314 W HA 0.702 5.362 4.660 0.001 0.000 0.331 314 W C 0.748 177.261 176.519 -0.010 0.000 1.119 314 W CA -0.187 57.150 57.345 -0.013 0.000 1.240 314 W CB 1.548 31.005 29.460 -0.005 0.000 1.251 314 W HN 0.233 nan 8.180 nan 0.000 0.576 315 S N 2.660 118.465 115.700 0.174 0.000 2.554 315 S HA 0.308 4.778 4.470 0.001 0.000 0.278 315 S C -1.579 173.124 174.600 0.173 0.000 1.242 315 S CA -1.398 56.874 58.200 0.119 0.000 1.051 315 S CB 1.087 64.308 63.200 0.036 0.000 0.986 315 S HN 0.217 nan 8.310 nan 0.000 0.502 316 P HA -0.045 nan 4.420 nan 0.000 0.225 316 P C 1.209 178.617 177.300 0.181 0.000 1.148 316 P CA 0.766 63.959 63.100 0.154 0.000 0.779 316 P CB -0.037 31.734 31.700 0.118 0.000 0.780 317 S N -1.305 114.489 115.700 0.156 0.000 2.603 317 S HA -0.014 4.456 4.470 0.001 0.000 0.229 317 S C 1.660 176.404 174.600 0.241 0.000 0.972 317 S CA 0.378 58.687 58.200 0.182 0.000 0.935 317 S CB -0.626 62.648 63.200 0.124 0.000 0.769 317 S HN 0.023 nan 8.310 nan 0.000 0.536 318 R N 0.189 120.818 120.500 0.215 0.000 2.310 318 R HA 0.274 4.614 4.340 0.001 0.000 0.202 318 R C -0.218 176.300 176.300 0.365 0.000 0.933 318 R CA -0.030 56.197 56.100 0.211 0.000 1.054 318 R CB -0.815 29.649 30.300 0.273 0.000 0.985 318 R HN 0.411 nan 8.270 nan 0.000 0.489 319 C N 1.526 121.025 119.300 0.333 0.000 2.307 319 C HA 0.535 4.996 4.460 0.001 0.000 0.340 319 C C 0.641 175.816 174.990 0.309 0.000 1.275 319 C CA -0.615 58.576 59.018 0.288 0.000 1.811 319 C CB 0.133 28.054 27.740 0.302 0.000 2.372 319 C HN 0.265 nan 8.230 nan 0.000 0.531 320 I N 4.967 125.676 120.570 0.232 0.000 2.641 320 I HA 0.228 4.398 4.170 0.001 0.000 0.275 320 I C -2.418 173.787 176.117 0.146 0.000 1.129 320 I CA -1.494 59.926 61.300 0.200 0.000 1.094 320 I CB 1.264 39.366 38.000 0.171 0.000 1.232 320 I HN 0.323 nan 8.210 nan 0.000 0.503 321 P HA -0.074 nan 4.420 nan 0.000 0.265 321 P C -0.413 176.947 177.300 0.099 0.000 1.187 321 P CA 0.418 63.585 63.100 0.111 0.000 0.766 321 P CB 0.314 32.015 31.700 0.002 0.000 0.820 322 H N 1.719 120.828 119.070 0.065 0.000 2.508 322 H HA 0.374 4.931 4.556 0.001 0.000 0.358 322 H C 1.261 176.629 175.328 0.067 0.000 1.212 322 H CA 0.702 56.805 56.048 0.092 0.000 1.356 322 H CB 0.648 30.502 29.762 0.153 0.000 1.525 322 H HN 0.692 nan 8.280 nan 0.000 0.578 323 G N 0.659 109.031 108.800 -0.714 0.000 2.339 323 G HA2 -0.232 3.729 3.960 0.001 0.000 0.209 323 G HA3 -0.232 3.729 3.960 0.001 0.000 0.209 323 G C 1.070 175.974 174.900 0.007 0.000 1.015 323 G CA 0.431 45.412 45.100 -0.198 0.000 0.635 323 G HN 1.626 nan 8.290 nan 0.000 0.499 324 G N 0.275 108.892 108.800 -0.305 0.000 2.305 324 G HA2 0.073 4.034 3.960 0.001 0.000 0.287 324 G HA3 0.073 4.034 3.960 0.001 0.000 0.287 324 G C 0.118 174.994 174.900 -0.040 0.000 1.036 324 G CA 1.653 46.585 45.100 -0.279 0.000 0.887 324 G HN 2.397 nan 8.290 nan 0.000 0.505 325 H N -4.086 115.009 119.070 0.043 0.000 2.651 325 H HA 0.754 5.311 4.556 0.001 0.000 0.353 325 H C 1.072 176.435 175.328 0.058 0.000 1.178 325 H CA -0.888 55.235 56.048 0.125 0.000 1.224 325 H CB 0.765 30.561 29.762 0.057 0.000 1.702 325 H HN -0.001 nan 8.280 nan 0.000 0.550 326 Q N 0.456 120.442 119.800 0.310 0.000 2.291 326 Q HA -0.081 4.260 4.340 0.001 0.000 0.206 326 Q C 1.828 177.870 176.000 0.070 0.000 0.976 326 Q CA 1.452 57.338 55.803 0.139 0.000 0.875 326 Q CB -0.169 28.610 28.738 0.067 0.000 0.927 326 Q HN 0.749 nan 8.270 nan 0.000 0.450 327 M N -0.207 119.517 119.600 0.207 0.000 2.086 327 M HA -0.150 4.331 4.480 0.001 0.000 0.261 327 M C 1.792 178.114 176.300 0.036 0.000 1.067 327 M CA 1.703 57.060 55.300 0.096 0.000 1.116 327 M CB -0.364 32.285 32.600 0.081 0.000 1.348 327 M HN 0.046 nan 8.290 nan 0.000 0.407 328 S N 0.432 116.148 115.700 0.027 0.000 2.368 328 S HA -0.099 4.371 4.470 0.001 0.000 0.225 328 S C 1.863 176.395 174.600 -0.114 0.000 1.030 328 S CA 1.551 59.650 58.200 -0.169 0.000 0.999 328 S CB -0.637 62.341 63.200 -0.370 0.000 0.844 328 S HN 0.555 nan 8.310 nan 0.000 0.459 329 L N 1.762 122.945 121.223 -0.067 0.000 2.042 329 L HA -0.182 4.159 4.340 0.001 0.000 0.210 329 L C 2.394 179.231 176.870 -0.054 0.000 1.076 329 L CA 1.088 55.906 54.840 -0.038 0.000 0.749 329 L CB -0.640 41.435 42.059 0.026 0.000 0.893 329 L HN 0.355 nan 8.230 nan 0.000 0.432 330 N N 0.203 118.891 118.700 -0.021 0.000 2.142 330 N HA -0.125 4.616 4.740 0.001 0.000 0.186 330 N C 1.943 177.456 175.510 0.004 0.000 1.023 330 N CA 1.419 54.498 53.050 0.047 0.000 0.852 330 N CB -0.057 38.470 38.487 0.068 0.000 0.998 330 N HN 0.341 nan 8.380 nan 0.000 0.424 331 I N 1.350 121.869 120.570 -0.086 0.000 2.226 331 I HA -0.216 3.955 4.170 0.001 0.000 0.245 331 I C 2.488 178.565 176.117 -0.067 0.000 1.100 331 I CA 0.752 61.974 61.300 -0.131 0.000 1.374 331 I CB -0.322 37.521 38.000 -0.262 0.000 1.057 331 I HN 0.048 nan 8.210 nan 0.000 0.413 332 A N 0.952 123.740 122.820 -0.053 0.000 1.877 332 A HA -0.176 4.144 4.320 0.001 0.000 0.216 332 A C 2.565 180.144 177.584 -0.008 0.000 1.186 332 A CA 1.994 54.029 52.037 -0.004 0.000 0.620 332 A CB -0.905 18.098 19.000 0.005 0.000 0.822 332 A HN 0.423 nan 8.150 nan 0.000 0.443 333 A N -0.824 121.962 122.820 -0.058 0.000 1.933 333 A HA 0.154 4.474 4.320 0.001 0.000 0.218 333 A C 2.342 179.933 177.584 0.012 0.000 1.175 333 A CA 1.944 53.918 52.037 -0.104 0.000 0.628 333 A CB -1.158 17.602 19.000 -0.400 0.000 0.814 333 A HN 0.712 nan 8.150 nan 0.000 0.444 334 G N -0.864 107.977 108.800 0.070 0.000 2.426 334 G HA2 0.106 4.067 3.960 0.001 0.000 0.214 334 G HA3 0.106 4.067 3.960 0.001 0.000 0.214 334 G C 1.271 176.168 174.900 -0.005 0.000 1.156 334 G CA 0.707 45.862 45.100 0.092 0.000 0.802 334 G HN 0.404 nan 8.290 nan 0.000 0.534 335 L N 0.299 121.492 121.223 -0.050 0.000 2.640 335 L HA 0.331 4.672 4.340 0.001 0.000 0.230 335 L C 1.524 178.393 176.870 -0.001 0.000 1.123 335 L CA 0.250 55.036 54.840 -0.091 0.000 0.900 335 L CB 0.254 42.215 42.059 -0.163 0.000 1.146 335 L HN 0.305 nan 8.230 nan 0.000 0.484 336 G N 1.410 110.229 108.800 0.032 0.000 2.256 336 G HA2 -0.240 3.721 3.960 0.001 0.000 0.272 336 G HA3 -0.240 3.721 3.960 0.001 0.000 0.272 336 G C 0.081 175.044 174.900 0.104 0.000 1.076 336 G CA -0.144 44.995 45.100 0.065 0.000 0.882 336 G HN 0.205 nan 8.290 nan 0.000 0.497 337 L N -0.810 120.483 121.223 0.117 0.000 2.479 337 L HA 0.504 4.845 4.340 0.001 0.000 0.248 337 L C 2.106 179.101 176.870 0.207 0.000 1.205 337 L CA 0.055 55.000 54.840 0.174 0.000 0.817 337 L CB 0.265 42.426 42.059 0.171 0.000 1.162 337 L HN 0.214 nan 8.230 nan 0.000 0.486 338 G N -0.788 108.183 108.800 0.285 0.000 2.484 338 G HA2 0.344 4.305 3.960 0.001 0.000 0.218 338 G HA3 0.344 4.305 3.960 0.001 0.000 0.218 338 G C 0.547 175.661 174.900 0.357 0.000 1.130 338 G CA 0.748 46.068 45.100 0.366 0.000 0.784 338 G HN 0.953 nan 8.290 nan 0.000 0.543 339 G N -1.150 107.833 108.800 0.304 0.000 2.350 339 G HA2 0.262 4.222 3.960 0.001 0.000 0.276 339 G HA3 0.262 4.222 3.960 0.001 0.000 0.276 339 G C -1.787 173.211 174.900 0.163 0.000 1.313 339 G CA -0.278 45.003 45.100 0.302 0.000 0.903 339 G HN 0.435 nan 8.290 nan 0.000 0.490 340 N N -0.632 118.104 118.700 0.059 0.000 2.396 340 N HA 0.419 5.160 4.740 0.001 0.000 0.275 340 N C -0.979 174.402 175.510 -0.214 0.000 1.218 340 N CA -0.537 52.484 53.050 -0.049 0.000 0.812 340 N CB 2.625 41.054 38.487 -0.096 0.000 1.592 340 N HN 0.643 nan 8.380 nan 0.000 0.480 341 E N 0.545 120.538 120.200 -0.346 0.000 2.349 341 E HA 0.308 4.658 4.350 0.001 0.000 0.262 341 E C -1.333 174.774 176.600 -0.822 0.000 1.088 341 E CA -0.251 55.615 56.400 -0.890 0.000 0.899 341 E CB 1.159 30.449 29.700 -0.684 0.000 1.044 341 E HN 0.351 nan 8.360 nan 0.000 0.420 342 S N 2.027 117.092 115.700 -1.059 0.000 2.546 342 S HA 0.406 4.877 4.470 0.001 0.000 0.272 342 S C -1.967 172.140 174.600 -0.823 0.000 1.140 342 S CA -0.620 57.143 58.200 -0.730 0.000 0.920 342 S CB 0.487 63.482 63.200 -0.341 0.000 1.083 342 S HN 0.454 nan 8.310 nan 0.000 0.476 343 Y N 4.195 124.335 120.300 -0.267 0.000 2.712 343 Y HA 0.377 4.927 4.550 0.001 0.000 0.328 343 Y C -2.014 173.782 175.900 -0.173 0.000 0.995 343 Y CA -1.893 56.086 58.100 -0.202 0.000 1.283 343 Y CB 1.108 39.566 38.460 -0.005 0.000 1.092 343 Y HN 0.492 nan 8.280 nan 0.000 0.519 344 P HA -0.114 nan 4.420 nan 0.000 0.216 344 P C 0.178 177.519 177.300 0.069 0.000 1.153 344 P CA 1.594 64.728 63.100 0.057 0.000 0.848 344 P CB 0.458 32.257 31.700 0.165 0.000 0.787 345 D N -0.763 119.684 120.400 0.079 0.000 2.772 345 D HA 0.301 4.942 4.640 0.001 0.000 0.272 345 D C 0.085 176.276 176.300 -0.182 0.000 1.314 345 D CA 0.205 54.189 54.000 -0.028 0.000 0.835 345 D CB 0.410 41.201 40.800 -0.015 0.000 1.080 345 D HN 0.186 nan 8.370 nan 0.000 0.482 346 L N -1.064 120.009 121.223 -0.249 0.000 2.465 346 L HA 0.307 4.648 4.340 0.001 0.000 0.257 346 L C 0.027 176.591 176.870 -0.510 0.000 0.988 346 L CA -1.060 53.379 54.840 -0.669 0.000 0.827 346 L CB 1.949 43.305 42.059 -1.172 0.000 1.397 346 L HN -0.047 nan 8.230 nan 0.000 0.410 347 F N -1.069 118.792 119.950 -0.148 0.000 3.100 347 F HA -0.281 4.246 4.527 0.001 0.000 0.283 347 F C 0.994 176.786 175.800 -0.013 0.000 0.841 347 F CA 0.298 58.254 58.000 -0.073 0.000 1.026 347 F CB -1.392 37.538 39.000 -0.117 0.000 1.209 347 F HN 0.545 nan 8.300 nan 0.000 0.487 348 Q N 2.002 121.802 119.800 0.000 0.000 2.417 348 Q HA 0.102 4.443 4.340 0.001 0.000 0.241 348 Q C -1.002 174.881 176.000 -0.196 0.000 1.008 348 Q CA -0.893 54.852 55.803 -0.097 0.000 0.901 348 Q CB 0.303 28.977 28.738 -0.107 0.000 1.259 348 Q HN 0.049 nan 8.270 nan 0.000 0.489 349 P HA -0.009 nan 4.420 nan 0.000 0.255 349 P C -0.672 176.248 177.300 -0.633 0.000 1.357 349 P CA 0.355 63.158 63.100 -0.494 0.000 0.839 349 P CB -0.100 31.298 31.700 -0.503 0.000 1.356 350 Y N 0.955 121.081 120.300 -0.290 0.000 2.636 350 Y HA 0.508 5.059 4.550 0.001 0.000 0.334 350 Y C 1.662 177.461 175.900 -0.167 0.000 1.286 350 Y CA 0.481 58.212 58.100 -0.615 0.000 1.688 350 Y CB -0.055 37.870 38.460 -0.893 0.000 1.662 350 Y HN 0.153 nan 8.280 nan 0.000 0.465 351 G N -0.606 108.272 108.800 0.129 0.000 2.439 351 G HA2 0.391 4.351 3.960 0.001 0.000 0.186 351 G HA3 0.391 4.351 3.960 0.001 0.000 0.186 351 G C 0.011 174.914 174.900 0.005 0.000 1.260 351 G CA 0.051 45.301 45.100 0.250 0.000 1.020 351 G HN 1.020 nan 8.290 nan 0.000 0.470 352 G N -1.054 107.579 108.800 -0.278 0.000 2.601 352 G HA2 0.282 4.242 3.960 0.001 0.000 0.261 352 G HA3 0.282 4.242 3.960 0.001 0.000 0.261 352 G C -0.140 174.256 174.900 -0.840 0.000 1.289 352 G CA 0.726 45.427 45.100 -0.665 0.000 0.920 352 G HN 1.616 nan 8.290 nan 0.000 0.571 353 F N -0.352 119.648 119.950 0.084 0.000 2.691 353 F HA 0.696 5.224 4.527 0.001 0.000 0.334 353 F C -2.119 173.724 175.800 0.073 0.000 1.107 353 F CA -1.918 56.123 58.000 0.067 0.000 0.991 353 F CB 0.853 39.866 39.000 0.021 0.000 1.400 353 F HN 0.375 nan 8.300 nan 0.000 0.503 354 P HA 0.099 nan 4.420 nan 0.000 0.272 354 P C -1.151 176.233 177.300 0.140 0.000 1.230 354 P CA -0.207 62.992 63.100 0.167 0.000 0.788 354 P CB 0.416 32.192 31.700 0.128 0.000 0.949 355 D N 0.820 121.279 120.400 0.099 0.000 2.417 355 D HA 0.315 4.956 4.640 0.001 0.000 0.250 355 D C 1.478 177.813 176.300 0.058 0.000 1.166 355 D CA 1.256 55.301 54.000 0.074 0.000 0.881 355 D CB 0.303 41.136 40.800 0.055 0.000 1.164 355 D HN 0.627 nan 8.370 nan 0.000 0.467 356 G N 1.261 110.090 108.800 0.049 0.000 2.981 356 G HA2 -0.241 3.719 3.960 0.001 0.000 0.199 356 G HA3 -0.241 3.719 3.960 0.001 0.000 0.199 356 G C 0.235 175.142 174.900 0.010 0.000 1.586 356 G CA -0.153 44.963 45.100 0.026 0.000 1.162 356 G HN 0.749 nan 8.290 nan 0.000 0.538 357 V N 4.992 124.913 119.914 0.012 0.000 2.599 357 V HA 0.593 4.713 4.120 0.001 0.000 0.300 357 V C 0.590 176.637 176.094 -0.078 0.000 1.034 357 V CA 0.738 63.010 62.300 -0.046 0.000 1.115 357 V CB 0.670 32.456 31.823 -0.061 0.000 0.934 357 V HN 1.025 nan 8.190 nan 0.000 0.485 358 R N 4.760 125.177 120.500 -0.139 0.000 2.854 358 R HA 0.638 4.978 4.340 0.001 0.000 0.271 358 R C -1.441 174.686 176.300 -0.289 0.000 0.994 358 R CA -0.810 55.190 56.100 -0.167 0.000 0.945 358 R CB 1.361 31.603 30.300 -0.097 0.000 1.194 358 R HN 0.478 nan 8.270 nan 0.000 0.476 359 V N 1.903 121.603 119.914 -0.358 0.000 2.470 359 V HA 0.191 4.312 4.120 0.001 0.000 0.276 359 V C 0.169 176.067 176.094 -0.326 0.000 1.040 359 V CA 0.069 62.080 62.300 -0.481 0.000 1.008 359 V CB 0.426 31.739 31.823 -0.849 0.000 0.990 359 V HN 0.672 nan 8.190 nan 0.000 0.477 360 E N 5.074 125.134 120.200 -0.233 0.000 2.279 360 E HA 0.362 4.712 4.350 0.001 0.000 0.252 360 E C -0.553 176.009 176.600 -0.063 0.000 0.894 360 E CA -0.680 55.639 56.400 -0.135 0.000 0.785 360 E CB 1.048 30.687 29.700 -0.102 0.000 1.237 360 E HN 0.680 nan 8.360 nan 0.000 0.418 361 N N 2.006 120.679 118.700 -0.045 0.000 2.780 361 N HA -0.176 4.564 4.740 0.001 0.000 0.247 361 N C 0.625 176.247 175.510 0.186 0.000 1.076 361 N CA 1.123 54.204 53.050 0.051 0.000 0.688 361 N CB -1.098 37.419 38.487 0.051 0.000 0.957 361 N HN 1.061 nan 8.380 nan 0.000 0.551 362 G N -0.823 107.979 108.800 0.003 0.000 2.187 362 G HA2 -0.344 3.617 3.960 0.001 0.000 0.261 362 G HA3 -0.344 3.617 3.960 0.001 0.000 0.261 362 G C -0.093 174.652 174.900 -0.258 0.000 1.000 362 G CA 1.368 46.420 45.100 -0.080 0.000 0.718 362 G HN 0.826 nan 8.290 nan 0.000 0.519 363 H N -1.129 117.848 119.070 -0.155 0.000 2.928 363 H HA 0.733 5.290 4.556 0.001 0.000 0.371 363 H C 0.196 175.360 175.328 -0.273 0.000 1.186 363 H CA -0.263 55.696 56.048 -0.149 0.000 1.134 363 H CB 1.663 31.399 29.762 -0.044 0.000 1.824 363 H HN 0.603 nan 8.280 nan 0.000 0.554 364 I N -2.174 118.293 120.570 -0.170 0.000 3.042 364 I HA 0.715 4.886 4.170 0.001 0.000 0.310 364 I C -0.834 175.175 176.117 -0.181 0.000 1.117 364 I CA -0.554 60.563 61.300 -0.304 0.000 1.003 364 I CB 2.418 40.038 38.000 -0.632 0.000 1.228 364 I HN 0.444 nan 8.210 nan 0.000 0.443 365 T N 4.785 119.235 114.554 -0.174 0.000 2.815 365 T HA 0.471 4.821 4.350 0.001 0.000 0.289 365 T C -0.120 174.501 174.700 -0.132 0.000 1.000 365 T CA -0.464 61.558 62.100 -0.130 0.000 0.958 365 T CB 0.920 69.736 68.868 -0.087 0.000 0.944 365 T HN 0.464 nan 8.240 nan 0.000 0.442 366 M N 5.923 125.408 119.600 -0.192 0.000 2.356 366 M HA 0.169 4.650 4.480 0.001 0.000 0.348 366 M C -1.958 174.338 176.300 -0.007 0.000 1.595 366 M CA -2.207 52.982 55.300 -0.185 0.000 1.095 366 M CB -0.493 31.744 32.600 -0.606 0.000 1.963 366 M HN 0.318 nan 8.290 nan 0.000 0.459 367 P HA 0.115 nan 4.420 nan 0.000 0.274 367 P C -0.618 176.812 177.300 0.216 0.000 1.231 367 P CA -0.264 62.904 63.100 0.112 0.000 0.790 367 P CB 0.955 32.700 31.700 0.075 0.000 0.951 368 D N 2.114 122.616 120.400 0.170 0.000 2.688 368 D HA 0.175 4.816 4.640 0.001 0.000 0.228 368 D C 0.181 176.515 176.300 0.057 0.000 1.116 368 D CA 0.286 54.365 54.000 0.132 0.000 1.023 368 D CB -0.176 40.669 40.800 0.075 0.000 1.100 368 D HN 0.231 nan 8.370 nan 0.000 0.487 369 L N 2.271 123.541 121.223 0.078 0.000 2.357 369 L HA 0.338 4.679 4.340 0.001 0.000 0.273 369 L C -1.889 174.979 176.870 -0.003 0.000 1.080 369 L CA -1.884 52.977 54.840 0.035 0.000 0.803 369 L CB 1.140 43.228 42.059 0.048 0.000 1.174 369 L HN -0.059 nan 8.230 nan 0.000 0.443 370 P HA 0.125 nan 4.420 nan 0.000 0.271 370 P C 0.363 177.658 177.300 -0.009 0.000 1.216 370 P CA 0.530 63.617 63.100 -0.022 0.000 0.776 370 P CB 1.108 32.803 31.700 -0.008 0.000 0.881 371 G N 2.781 111.573 108.800 -0.014 0.000 2.552 371 G HA2 -0.312 3.649 3.960 0.001 0.000 0.265 371 G HA3 -0.312 3.649 3.960 0.001 0.000 0.265 371 G C 0.895 175.778 174.900 -0.028 0.000 1.234 371 G CA 0.106 45.210 45.100 0.007 0.000 0.944 371 G HN 0.433 nan 8.290 nan 0.000 0.568 372 I N 1.737 122.248 120.570 -0.097 0.000 2.394 372 I HA 0.183 4.354 4.170 0.001 0.000 0.251 372 I C 2.360 178.327 176.117 -0.251 0.000 1.136 372 I CA 1.740 62.882 61.300 -0.265 0.000 1.425 372 I CB -0.426 37.162 38.000 -0.687 0.000 1.079 372 I HN 1.948 nan 8.210 nan 0.000 0.425 373 G N -0.091 108.613 108.800 -0.161 0.000 2.134 373 G HA2 -0.265 3.696 3.960 0.001 0.000 0.209 373 G HA3 -0.265 3.696 3.960 0.001 0.000 0.209 373 G C 0.633 175.557 174.900 0.041 0.000 0.993 373 G CA -0.209 44.869 45.100 -0.036 0.000 0.669 373 G HN 0.334 nan 8.290 nan 0.000 0.519 374 F N 0.652 120.688 119.950 0.143 0.000 2.202 374 F HA -0.044 4.484 4.527 0.001 0.000 0.301 374 F C 2.536 178.374 175.800 0.062 0.000 1.082 374 F CA 1.415 59.509 58.000 0.157 0.000 1.313 374 F CB 0.018 39.170 39.000 0.253 0.000 1.024 374 F HN 0.247 nan 8.300 nan 0.000 0.495 375 E N 0.222 120.476 120.200 0.091 0.000 2.209 375 E HA -0.162 4.189 4.350 0.001 0.000 0.196 375 E C 2.355 178.895 176.600 -0.099 0.000 0.993 375 E CA 1.038 57.258 56.400 -0.300 0.000 0.819 375 E CB -0.760 28.691 29.700 -0.414 0.000 0.745 375 E HN 0.376 nan 8.360 nan 0.000 0.477 376 G N 0.221 109.033 108.800 0.021 0.000 2.559 376 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 376 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 376 G C 0.623 175.574 174.900 0.084 0.000 1.126 376 G CA 0.029 45.159 45.100 0.049 0.000 0.778 376 G HN 0.097 nan 8.290 nan 0.000 0.543 377 K N 1.276 121.751 120.400 0.124 0.000 2.357 377 K HA 0.287 4.608 4.320 0.001 0.000 0.251 377 K C 1.751 178.417 176.600 0.110 0.000 1.069 377 K CA 0.150 56.507 56.287 0.117 0.000 0.994 377 K CB 0.647 33.233 32.500 0.142 0.000 1.411 377 K HN 0.148 nan 8.250 nan 0.000 0.450 378 S N 2.698 118.452 115.700 0.090 0.000 2.368 378 S HA -0.268 4.202 4.470 0.001 0.000 0.226 378 S C 1.405 176.032 174.600 0.046 0.000 1.044 378 S CA 1.937 60.196 58.200 0.099 0.000 1.062 378 S CB -0.373 62.867 63.200 0.065 0.000 0.931 378 S HN 0.811 nan 8.310 nan 0.000 0.440 379 D N 1.248 121.642 120.400 -0.009 0.000 2.263 379 D HA -0.080 4.560 4.640 0.001 0.000 0.208 379 D C 2.016 178.227 176.300 -0.149 0.000 0.971 379 D CA 0.828 54.782 54.000 -0.076 0.000 0.867 379 D CB -0.396 40.349 40.800 -0.091 0.000 0.929 379 D HN 0.512 nan 8.370 nan 0.000 0.492 380 L N -0.930 120.217 121.223 -0.127 0.000 2.145 380 L HA -0.079 4.262 4.340 0.001 0.000 0.201 380 L C 2.498 179.276 176.870 -0.153 0.000 1.075 380 L CA 0.466 55.171 54.840 -0.225 0.000 0.773 380 L CB -0.309 41.653 42.059 -0.161 0.000 0.936 380 L HN -0.123 nan 8.230 nan 0.000 0.451 381 Y N 1.393 121.605 120.300 -0.146 0.000 2.256 381 Y HA -0.324 4.227 4.550 0.001 0.000 0.288 381 Y C 2.603 178.401 175.900 -0.169 0.000 1.155 381 Y CA 1.956 59.962 58.100 -0.158 0.000 1.203 381 Y CB -0.260 38.174 38.460 -0.043 0.000 0.980 381 Y HN 0.137 nan 8.280 nan 0.000 0.530 382 K N 0.009 120.282 120.400 -0.211 0.000 2.032 382 K HA -0.270 4.050 4.320 0.001 0.000 0.209 382 K C 1.994 178.421 176.600 -0.288 0.000 1.048 382 K CA 1.999 58.136 56.287 -0.250 0.000 0.927 382 K CB -0.178 32.245 32.500 -0.129 0.000 0.712 382 K HN 0.209 nan 8.250 nan 0.000 0.441 383 E N 0.454 120.504 120.200 -0.251 0.000 2.077 383 E HA -0.129 4.222 4.350 0.001 0.000 0.193 383 E C 1.955 178.409 176.600 -0.243 0.000 0.989 383 E CA 1.589 57.871 56.400 -0.197 0.000 0.800 383 E CB -0.018 29.585 29.700 -0.161 0.000 0.746 383 E HN 0.351 nan 8.360 nan 0.000 0.452 384 M N 0.256 119.609 119.600 -0.412 0.000 2.099 384 M HA -0.142 4.338 4.480 0.001 0.000 0.262 384 M C 2.103 178.069 176.300 -0.557 0.000 1.067 384 M CA 1.752 56.676 55.300 -0.627 0.000 1.124 384 M CB -0.394 31.488 32.600 -1.196 0.000 1.353 384 M HN 0.011 nan 8.290 nan 0.000 0.410 385 K N 0.577 120.558 120.400 -0.698 0.000 2.362 385 K HA 0.070 4.391 4.320 0.001 0.000 0.200 385 K C 1.761 178.250 176.600 -0.185 0.000 1.046 385 K CA 1.240 57.282 56.287 -0.408 0.000 0.952 385 K CB -0.286 31.829 32.500 -0.642 0.000 0.753 385 K HN 0.215 nan 8.250 nan 0.000 0.466 386 A N 1.471 124.173 122.820 -0.197 0.000 2.014 386 A HA -0.016 4.305 4.320 0.001 0.000 0.218 386 A C 2.059 179.618 177.584 -0.041 0.000 1.163 386 A CA 0.737 52.713 52.037 -0.101 0.000 0.652 386 A CB -0.313 18.626 19.000 -0.102 0.000 0.808 386 A HN 0.339 nan 8.150 nan 0.000 0.449 387 L N -1.357 119.852 121.223 -0.023 0.000 2.068 387 L HA 0.424 4.765 4.340 0.001 0.000 0.204 387 L C 0.764 177.683 176.870 0.081 0.000 1.076 387 L CA 1.730 56.594 54.840 0.040 0.000 0.753 387 L CB -0.231 41.874 42.059 0.076 0.000 0.910 387 L HN 0.405 nan 8.230 nan 0.000 0.439 388 A N -1.137 121.766 122.820 0.140 0.000 2.566 388 A HA 0.657 4.978 4.320 0.001 0.000 0.297 388 A C -0.897 176.802 177.584 0.193 0.000 1.059 388 A CA -0.502 51.623 52.037 0.147 0.000 0.691 388 A CB 1.043 20.130 19.000 0.146 0.000 1.282 388 A HN 0.230 nan 8.150 nan 0.000 0.401 389 E N 0.000 120.277 120.200 0.128 0.000 2.725 389 E HA 0.000 4.351 4.350 0.001 0.000 0.291 389 E CA 0.000 56.486 56.400 0.143 0.000 0.976 389 E CB 0.000 29.759 29.700 0.098 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440