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 1voy_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGTKIG MTQIWKNDRA IPVTVVLAGP CPIVQRKTAQ TDGYEAVQIG DATA SEQUENCE YAPKAERKVN KPMQGHFAKA GVAPTRILRE FRGFAPDGDS VNVDIFAEGE DATA SEQUENCE KIDATGTSKG KGTQGVMKRW NFAGGPASHG SKKWHRRPGS IGQRKTPGRV DATA SEQUENCE YKGKRMAGHM GMERVTVQNL EVVEIRAGEN LILVKGAIPG ANGGLVVLRS DATA SEQUENCE AAKAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N 1.586 121.870 120.400 -0.193 0.000 1.828 2 K HA 0.897 5.217 4.320 0.000 0.000 0.268 2 K C 0.770 177.295 176.600 -0.125 0.000 0.973 2 K CA 0.386 56.536 56.287 -0.228 0.000 1.093 2 K CB -0.444 31.745 32.500 -0.517 0.000 2.798 2 K HN 0.314 nan 8.250 nan 0.000 1.015 3 G N 0.674 109.409 108.800 -0.107 0.000 3.014 3 G HA2 0.146 4.106 3.960 0.000 0.000 0.239 3 G HA3 0.146 4.106 3.960 0.000 0.000 0.239 3 G C -0.527 174.366 174.900 -0.012 0.000 1.249 3 G CA 0.391 45.474 45.100 -0.027 0.000 0.867 3 G HN 0.542 nan 8.290 nan 0.000 0.607 4 I N -0.021 120.556 120.570 0.011 0.000 2.654 4 I HA 0.578 4.748 4.170 0.000 0.000 0.282 4 I C -1.392 174.740 176.117 0.025 0.000 1.258 4 I CA -0.580 60.727 61.300 0.011 0.000 1.088 4 I CB 0.608 38.611 38.000 0.005 0.000 1.316 4 I HN 0.487 nan 8.210 nan 0.000 0.448 5 L N 5.994 127.231 121.223 0.023 0.000 2.591 5 L HA 0.586 4.926 4.340 0.000 0.000 0.257 5 L C 0.356 177.234 176.870 0.013 0.000 0.935 5 L CA -0.508 54.353 54.840 0.035 0.000 0.873 5 L CB 2.074 44.189 42.059 0.092 0.000 1.397 5 L HN 0.704 nan 8.230 nan 0.000 0.414 6 G N 1.896 110.669 108.800 -0.045 0.000 2.855 6 G HA2 -0.083 3.877 3.960 0.000 0.000 0.289 6 G HA3 -0.083 3.877 3.960 0.000 0.000 0.289 6 G C 0.579 175.467 174.900 -0.019 0.000 0.364 6 G CA 0.597 45.634 45.100 -0.105 0.000 1.168 6 G HN 0.709 nan 8.290 nan 0.000 0.195 7 T N 2.260 116.793 114.554 -0.036 0.000 4.399 7 T HA 0.114 4.464 4.350 0.000 0.000 0.207 7 T C 0.944 175.649 174.700 0.008 0.000 0.948 7 T CA 1.145 63.238 62.100 -0.011 0.000 2.140 7 T CB -0.202 68.653 68.868 -0.020 0.000 1.283 7 T HN 1.059 nan 8.240 nan 0.000 0.301 8 K N 0.682 121.084 120.400 0.004 0.000 7.036 8 K HA -0.131 4.189 4.320 0.000 0.000 0.759 8 K C -0.923 175.688 176.600 0.019 0.000 2.417 8 K CA 0.257 56.554 56.287 0.016 0.000 1.750 8 K CB -1.745 30.776 32.500 0.034 0.000 1.984 8 K HN 0.545 nan 8.250 nan 0.000 0.300 9 I N 0.330 120.908 120.570 0.013 0.000 8.905 9 I HA -0.091 4.079 4.170 0.000 0.000 0.126 9 I C 0.754 176.875 176.117 0.007 0.000 1.862 9 I CA 1.808 63.114 61.300 0.011 0.000 2.041 9 I CB -1.641 36.369 38.000 0.016 0.000 3.915 9 I HN 0.949 nan 8.210 nan 0.000 0.170 10 G N 4.101 112.903 108.800 0.003 0.000 2.766 10 G HA2 1.001 4.961 3.960 0.000 0.000 0.288 10 G HA3 1.001 4.961 3.960 0.000 0.000 0.288 10 G C -1.157 173.742 174.900 -0.001 0.000 1.408 10 G CA -0.209 44.890 45.100 -0.002 0.000 0.852 10 G HN 0.907 nan 8.290 nan 0.000 0.487 11 M N -1.195 118.403 119.600 -0.004 0.000 3.231 11 M HA 0.531 5.011 4.480 0.000 0.000 0.282 11 M C -1.290 175.007 176.300 -0.005 0.000 1.126 11 M CA -0.395 54.905 55.300 -0.001 0.000 0.820 11 M CB 1.148 33.750 32.600 0.003 0.000 1.624 11 M HN 0.576 nan 8.290 nan 0.000 0.535 12 T N 2.144 116.699 114.554 0.001 0.000 2.829 12 T HA 0.775 5.125 4.350 0.000 0.000 0.282 12 T C -1.009 173.698 174.700 0.012 0.000 0.990 12 T CA -0.575 61.527 62.100 0.003 0.000 1.028 12 T CB 1.059 69.934 68.868 0.011 0.000 0.951 12 T HN 0.405 nan 8.240 nan 0.000 0.460 13 Q N 1.695 121.503 119.800 0.014 0.000 2.389 13 Q HA 0.372 4.712 4.340 0.000 0.000 0.277 13 Q C -0.458 175.583 176.000 0.069 0.000 1.082 13 Q CA -0.857 54.965 55.803 0.030 0.000 0.810 13 Q CB 2.725 31.472 28.738 0.015 0.000 1.374 13 Q HN 0.601 nan 8.270 nan 0.000 0.422 14 I N 1.765 122.384 120.570 0.083 0.000 2.948 14 I HA -0.111 4.059 4.170 0.000 0.000 0.303 14 I C -0.950 175.303 176.117 0.226 0.000 1.224 14 I CA 1.123 62.497 61.300 0.123 0.000 1.442 14 I CB 0.142 38.193 38.000 0.084 0.000 1.328 14 I HN 0.688 nan 8.210 nan 0.000 0.578 15 W N 9.522 130.821 121.300 -0.001 0.000 2.835 15 W HA 0.346 5.006 4.660 0.000 0.000 0.326 15 W C 0.394 176.912 176.519 -0.002 0.000 1.024 15 W CA -0.952 56.392 57.345 -0.002 0.000 1.267 15 W CB 0.436 29.895 29.460 -0.001 0.000 1.267 15 W HN 0.820 nan 8.180 nan 0.000 0.412 16 K N 2.855 123.203 120.400 -0.085 0.000 11.112 16 K HA -0.291 4.029 4.320 0.000 0.000 0.520 16 K C -0.453 176.081 176.600 -0.110 0.000 0.409 16 K CA 2.380 58.540 56.287 -0.212 0.000 1.888 16 K CB -1.405 30.799 32.500 -0.493 0.000 0.791 16 K HN 0.508 nan 8.250 nan 0.000 1.246 17 N N 1.350 119.977 118.700 -0.122 0.000 2.700 17 N HA 0.245 4.985 4.740 0.000 0.000 0.242 17 N C -1.409 174.074 175.510 -0.045 0.000 1.541 17 N CA 0.039 53.050 53.050 -0.064 0.000 0.764 17 N CB 1.188 39.631 38.487 -0.074 0.000 1.319 17 N HN 0.448 nan 8.380 nan 0.000 0.518 18 D N -0.521 119.880 120.400 0.001 0.000 4.461 18 D HA 0.350 4.990 4.640 0.000 0.000 0.353 18 D C 0.303 176.648 176.300 0.075 0.000 1.668 18 D CA -0.113 53.907 54.000 0.033 0.000 0.985 18 D CB 0.843 41.666 40.800 0.037 0.000 1.496 18 D HN 0.036 nan 8.370 nan 0.000 0.647 19 R N -0.248 120.315 120.500 0.106 0.000 2.769 19 R HA 0.602 4.942 4.340 0.000 0.000 0.191 19 R C 0.876 177.255 176.300 0.131 0.000 0.881 19 R CA 0.552 56.715 56.100 0.104 0.000 1.133 19 R CB 0.599 30.937 30.300 0.064 0.000 1.607 19 R HN 0.480 nan 8.270 nan 0.000 0.613 20 A N 1.514 124.426 122.820 0.153 0.000 5.813 20 A HA -0.296 4.024 4.320 0.000 0.000 0.291 20 A C 0.892 178.510 177.584 0.057 0.000 1.970 20 A CA 1.326 53.450 52.037 0.145 0.000 0.717 20 A CB -1.455 17.673 19.000 0.213 0.000 1.222 20 A HN 0.120 nan 8.150 nan 0.000 0.377 21 I N -0.466 120.108 120.570 0.007 0.000 3.025 21 I HA 0.240 4.410 4.170 0.000 0.000 0.236 21 I C -1.300 174.795 176.117 -0.036 0.000 1.063 21 I CA 0.886 62.172 61.300 -0.023 0.000 1.476 21 I CB -2.886 35.086 38.000 -0.046 0.000 1.331 21 I HN 0.612 nan 8.210 nan 0.000 0.457 22 P HA -0.151 nan 4.420 nan 0.000 0.299 22 P C -1.130 176.140 177.300 -0.050 0.000 1.968 22 P CA 0.487 63.543 63.100 -0.073 0.000 1.764 22 P CB 0.458 32.126 31.700 -0.054 0.000 0.239 23 V N -0.945 118.940 119.914 -0.047 0.000 3.216 23 V HA 0.766 4.886 4.120 0.000 0.000 0.302 23 V C -0.160 175.920 176.094 -0.024 0.000 1.286 23 V CA -0.299 61.982 62.300 -0.031 0.000 1.048 23 V CB 2.784 34.587 31.823 -0.034 0.000 1.081 23 V HN 0.708 nan 8.190 nan 0.000 0.442 24 T N 0.882 115.429 114.554 -0.012 0.000 2.883 24 T HA 0.818 5.168 4.350 0.000 0.000 0.296 24 T C -1.345 173.358 174.700 0.004 0.000 1.117 24 T CA -0.635 61.463 62.100 -0.003 0.000 1.006 24 T CB 2.187 71.056 68.868 0.003 0.000 1.191 24 T HN 0.820 nan 8.240 nan 0.000 0.508 25 V N 1.282 121.204 119.914 0.013 0.000 3.120 25 V HA 0.798 4.918 4.120 0.000 0.000 0.303 25 V C -1.220 174.897 176.094 0.038 0.000 1.238 25 V CA -0.700 61.614 62.300 0.022 0.000 1.008 25 V CB 2.134 33.968 31.823 0.018 0.000 1.064 25 V HN 0.987 nan 8.190 nan 0.000 0.434 26 V N 4.730 124.678 119.914 0.056 0.000 2.975 26 V HA 0.943 5.063 4.120 0.000 0.000 0.318 26 V C -0.739 175.420 176.094 0.108 0.000 1.077 26 V CA -0.434 61.914 62.300 0.080 0.000 1.000 26 V CB 1.666 33.552 31.823 0.105 0.000 1.066 26 V HN 1.677 nan 8.190 nan 0.000 0.452 27 L N -0.110 121.181 121.223 0.113 0.000 2.963 27 L HA 1.040 5.380 4.340 0.000 0.000 0.273 27 L C -0.320 176.606 176.870 0.095 0.000 1.078 27 L CA -0.092 54.826 54.840 0.129 0.000 0.970 27 L CB 0.330 42.444 42.059 0.092 0.000 1.564 27 L HN 1.321 nan 8.230 nan 0.000 0.381 28 A N -0.823 122.052 122.820 0.092 0.000 1.563 28 A HA 0.771 5.091 4.320 0.000 0.000 0.136 28 A C 0.609 178.223 177.584 0.050 0.000 1.513 28 A CA 0.723 52.787 52.037 0.045 0.000 2.423 28 A CB -0.213 18.786 19.000 -0.002 0.000 2.489 28 A HN 2.588 nan 8.150 nan 0.000 1.317 29 G N -0.101 108.737 108.800 0.064 0.000 2.409 29 G HA2 0.295 4.255 3.960 0.000 0.000 0.231 29 G HA3 0.295 4.255 3.960 0.000 0.000 0.231 29 G C -1.543 173.390 174.900 0.055 0.000 3.185 29 G CA 0.314 45.448 45.100 0.056 0.000 0.941 29 G HN 0.401 nan 8.290 nan 0.000 0.556 30 P HA -0.058 nan 4.420 nan 0.000 0.218 30 P C 0.999 178.330 177.300 0.051 0.000 1.146 30 P CA 1.228 64.373 63.100 0.075 0.000 0.813 30 P CB 0.294 32.045 31.700 0.086 0.000 0.778 31 C N -1.604 117.719 119.300 0.038 0.000 0.168 31 C HA -0.093 4.367 4.460 0.000 0.000 0.017 31 C C -1.275 173.725 174.990 0.017 0.000 0.171 31 C CA -0.373 58.658 59.018 0.022 0.000 0.499 31 C CB -1.720 26.028 27.740 0.013 0.000 3.212 31 C HN 0.202 nan 8.230 nan 0.000 1.118 32 P HA -0.094 nan 4.420 nan 0.000 0.211 32 P C 1.518 178.817 177.300 -0.002 0.000 1.181 32 P CA 3.284 66.387 63.100 0.005 0.000 0.929 32 P CB 0.007 31.708 31.700 0.002 0.000 0.789 33 I N -5.248 115.312 120.570 -0.017 0.000 4.327 33 I HA -0.245 3.925 4.170 0.000 0.000 0.074 33 I C 0.468 176.570 176.117 -0.024 0.000 0.569 33 I CA 1.704 62.983 61.300 -0.034 0.000 1.123 33 I CB -1.875 36.106 38.000 -0.031 0.000 1.000 33 I HN -0.060 nan 8.210 nan 0.000 0.171 34 V N -0.833 119.075 119.914 -0.010 0.000 2.581 34 V HA 0.849 4.969 4.120 0.000 0.000 0.303 34 V C -0.334 175.751 176.094 -0.014 0.000 1.041 34 V CA -0.427 61.867 62.300 -0.009 0.000 0.907 34 V CB 1.896 33.718 31.823 -0.001 0.000 0.994 34 V HN 0.297 nan 8.190 nan 0.000 0.442 35 Q N 2.785 122.574 119.800 -0.019 0.000 2.406 35 Q HA 0.504 4.844 4.340 0.000 0.000 0.244 35 Q C -0.600 175.378 176.000 -0.036 0.000 0.884 35 Q CA -0.611 55.176 55.803 -0.026 0.000 0.813 35 Q CB 2.788 31.515 28.738 -0.019 0.000 1.368 35 Q HN 0.899 nan 8.270 nan 0.000 0.439 36 R N 1.004 121.473 120.500 -0.052 0.000 2.138 36 R HA 0.515 4.855 4.340 0.000 0.000 0.129 36 R C -0.302 175.943 176.300 -0.091 0.000 1.410 36 R CA 0.204 56.267 56.100 -0.062 0.000 1.523 36 R CB 0.682 30.945 30.300 -0.062 0.000 1.468 36 R HN 0.266 nan 8.270 nan 0.000 0.550 37 K N -1.649 118.681 120.400 -0.117 0.000 2.308 37 K HA 0.345 4.665 4.320 0.000 0.000 0.268 37 K C -1.218 175.259 176.600 -0.205 0.000 0.992 37 K CA -0.571 55.616 56.287 -0.167 0.000 0.836 37 K CB 1.426 33.853 32.500 -0.120 0.000 1.507 37 K HN 0.456 nan 8.250 nan 0.000 0.394 38 T N 1.310 115.726 114.554 -0.231 0.000 2.929 38 T HA 0.652 5.002 4.350 0.000 0.000 0.331 38 T C -1.028 173.599 174.700 -0.122 0.000 1.120 38 T CA -0.445 61.530 62.100 -0.208 0.000 0.973 38 T CB 0.239 68.945 68.868 -0.270 0.000 1.036 38 T HN 0.530 nan 8.240 nan 0.000 0.502 39 A N 3.473 126.236 122.820 -0.094 0.000 2.045 39 A HA 0.552 4.872 4.320 0.000 0.000 0.298 39 A C -0.407 177.143 177.584 -0.058 0.000 1.052 39 A CA -0.930 51.069 52.037 -0.064 0.000 0.961 39 A CB 0.109 19.075 19.000 -0.057 0.000 1.350 39 A HN 0.523 nan 8.150 nan 0.000 0.352 40 Q N 0.103 119.873 119.800 -0.049 0.000 0.299 40 Q HA -0.086 4.254 4.340 0.000 0.000 0.287 40 Q C 0.950 176.917 176.000 -0.055 0.000 1.090 40 Q CA 2.929 58.707 55.803 -0.043 0.000 0.220 40 Q CB -0.887 27.830 28.738 -0.035 0.000 5.642 40 Q HN 2.535 nan 8.270 nan 0.000 0.295 41 T N -2.278 112.248 114.554 -0.047 0.000 6.500 41 T HA -0.343 4.007 4.350 0.000 0.000 0.302 41 T C 0.442 175.101 174.700 -0.069 0.000 1.706 41 T CA 1.917 63.985 62.100 -0.053 0.000 2.745 41 T CB -1.434 67.399 68.868 -0.059 0.000 2.168 41 T HN 0.937 nan 8.240 nan 0.000 1.110 42 D N 0.559 120.920 120.400 -0.064 0.000 3.927 42 D HA -0.172 4.468 4.640 0.000 0.000 0.142 42 D C 1.399 177.646 176.300 -0.088 0.000 0.830 42 D CA 2.411 56.370 54.000 -0.069 0.000 1.091 42 D CB -1.551 39.212 40.800 -0.063 0.000 0.495 42 D HN 1.085 nan 8.370 nan 0.000 0.489 43 G N -1.583 107.158 108.800 -0.098 0.000 2.608 43 G HA2 0.253 4.213 3.960 0.000 0.000 0.212 43 G HA3 0.253 4.213 3.960 0.000 0.000 0.212 43 G C 0.715 175.558 174.900 -0.095 0.000 1.572 43 G CA 0.723 45.784 45.100 -0.066 0.000 1.064 43 G HN 0.370 nan 8.290 nan 0.000 0.556 44 Y N 0.036 120.189 120.300 -0.245 0.000 2.117 44 Y HA 0.172 4.722 4.550 0.000 0.000 0.277 44 Y C 1.415 177.195 175.900 -0.200 0.000 1.104 44 Y CA 1.240 59.203 58.100 -0.228 0.000 1.089 44 Y CB -0.745 37.535 38.460 -0.300 0.000 0.999 44 Y HN 0.616 nan 8.280 nan 0.000 0.480 45 E N -1.947 118.217 120.200 -0.061 0.000 9.216 45 E HA 0.111 4.461 4.350 0.000 0.000 0.459 45 E C -0.749 175.827 176.600 -0.040 0.000 1.406 45 E CA 0.775 57.127 56.400 -0.080 0.000 2.442 45 E CB -1.175 28.471 29.700 -0.089 0.000 1.033 45 E HN 0.572 nan 8.360 nan 0.000 0.376 46 A N -1.161 121.644 122.820 -0.025 0.000 2.490 46 A HA 0.647 4.967 4.320 0.000 0.000 0.292 46 A C -1.744 175.841 177.584 0.002 0.000 1.047 46 A CA -0.223 51.808 52.037 -0.010 0.000 0.632 46 A CB 1.542 20.540 19.000 -0.002 0.000 1.323 46 A HN 0.767 nan 8.150 nan 0.000 0.448 47 V N 2.300 122.218 119.914 0.007 0.000 2.532 47 V HA 0.344 4.464 4.120 0.000 0.000 0.294 47 V C -0.620 175.487 176.094 0.020 0.000 1.036 47 V CA -0.748 61.561 62.300 0.015 0.000 0.876 47 V CB 1.524 33.355 31.823 0.014 0.000 1.012 47 V HN 0.846 nan 8.190 nan 0.000 0.432 48 Q N 3.672 123.487 119.800 0.025 0.000 2.432 48 Q HA 0.490 4.830 4.340 0.000 0.000 0.264 48 Q C -0.247 175.776 176.000 0.040 0.000 1.035 48 Q CA 0.272 56.094 55.803 0.032 0.000 0.908 48 Q CB 2.043 30.800 28.738 0.031 0.000 1.280 48 Q HN 0.788 nan 8.270 nan 0.000 0.455 49 I N -0.700 119.901 120.570 0.052 0.000 2.672 49 I HA 0.423 4.593 4.170 0.000 0.000 0.274 49 I C -1.259 174.911 176.117 0.089 0.000 1.349 49 I CA 0.206 61.546 61.300 0.067 0.000 1.149 49 I CB 0.634 38.670 38.000 0.060 0.000 1.435 49 I HN 0.674 nan 8.210 nan 0.000 0.444 50 G N 5.090 113.956 108.800 0.110 0.000 2.397 50 G HA2 0.091 4.051 3.960 0.000 0.000 0.453 50 G HA3 0.091 4.051 3.960 0.000 0.000 0.453 50 G C -1.797 173.228 174.900 0.208 0.000 1.579 50 G CA 0.139 45.321 45.100 0.136 0.000 0.906 50 G HN 0.883 nan 8.290 nan 0.000 0.675 51 Y N 0.904 121.225 120.300 0.034 0.000 3.054 51 Y HA 0.610 5.160 4.550 0.000 0.000 0.134 51 Y C 0.523 176.437 175.900 0.024 0.000 0.934 51 Y CA 1.053 59.169 58.100 0.026 0.000 1.895 51 Y CB 0.191 38.665 38.460 0.022 0.000 1.298 51 Y HN 1.836 nan 8.280 nan 0.000 0.239 52 A N 2.033 124.860 122.820 0.012 0.000 2.771 52 A HA 0.645 4.965 4.320 0.000 0.000 0.301 52 A C -3.153 174.468 177.584 0.062 0.000 1.194 52 A CA -0.372 51.616 52.037 -0.082 0.000 0.837 52 A CB 0.537 19.356 19.000 -0.301 0.000 1.438 52 A HN 0.282 nan 8.150 nan 0.000 0.436 53 P HA 0.632 nan 4.420 nan 0.000 0.346 53 P C -1.486 175.823 177.300 0.015 0.000 0.924 53 P CA -0.363 62.761 63.100 0.041 0.000 0.740 53 P CB 1.584 33.318 31.700 0.056 0.000 1.286 54 K N -0.558 119.849 120.400 0.011 0.000 3.098 54 K HA 0.545 4.865 4.320 0.000 0.000 0.204 54 K C 0.102 176.697 176.600 -0.007 0.000 1.210 54 K CA -0.206 56.079 56.287 -0.003 0.000 0.899 54 K CB -0.128 32.371 32.500 -0.001 0.000 1.176 54 K HN 0.399 nan 8.250 nan 0.000 0.585 55 A N 1.366 124.177 122.820 -0.016 0.000 2.239 55 A HA -0.082 4.238 4.320 0.000 0.000 0.209 55 A C 1.554 179.117 177.584 -0.034 0.000 1.171 55 A CA 0.998 53.022 52.037 -0.021 0.000 0.768 55 A CB -0.295 18.690 19.000 -0.026 0.000 0.790 55 A HN 0.750 nan 8.150 nan 0.000 0.478 56 E N 0.970 121.149 120.200 -0.036 0.000 2.000 56 E HA -0.211 4.139 4.350 0.000 0.000 0.199 56 E C 1.772 178.357 176.600 -0.025 0.000 1.011 56 E CA 1.627 58.006 56.400 -0.036 0.000 0.836 56 E CB -0.193 29.490 29.700 -0.028 0.000 0.778 56 E HN 0.354 nan 8.360 nan 0.000 0.462 57 R N 0.091 120.581 120.500 -0.017 0.000 2.346 57 R HA 0.083 4.423 4.340 0.000 0.000 0.225 57 R C 1.146 177.440 176.300 -0.010 0.000 0.987 57 R CA 0.399 56.492 56.100 -0.012 0.000 1.106 57 R CB -0.264 30.031 30.300 -0.008 0.000 1.090 57 R HN 0.029 nan 8.270 nan 0.000 0.502 58 K N -1.075 119.318 120.400 -0.011 0.000 1.984 58 K HA 0.059 4.379 4.320 0.000 0.000 0.219 58 K C -0.116 176.480 176.600 -0.007 0.000 1.033 58 K CA 1.547 57.830 56.287 -0.006 0.000 0.983 58 K CB 0.119 32.615 32.500 -0.006 0.000 0.762 58 K HN -0.018 nan 8.250 nan 0.000 0.445 59 V N 0.385 120.293 119.914 -0.011 0.000 3.202 59 V HA 0.235 4.355 4.120 0.000 0.000 0.306 59 V C -1.073 175.010 176.094 -0.018 0.000 1.283 59 V CA -0.726 61.567 62.300 -0.011 0.000 1.065 59 V CB 1.912 33.730 31.823 -0.007 0.000 1.079 59 V HN 0.631 nan 8.190 nan 0.000 0.448 60 N N 0.438 119.126 118.700 -0.020 0.000 2.635 60 N HA 0.288 5.028 4.740 0.000 0.000 0.307 60 N C -0.083 175.409 175.510 -0.030 0.000 1.433 60 N CA -0.480 52.553 53.050 -0.029 0.000 0.973 60 N CB 0.663 39.133 38.487 -0.029 0.000 1.304 60 N HN 0.808 nan 8.380 nan 0.000 0.507 61 K N -0.745 119.641 120.400 -0.024 0.000 2.770 61 K HA 0.198 4.518 4.320 0.000 0.000 0.195 61 K C -1.391 175.201 176.600 -0.013 0.000 1.515 61 K CA 0.060 56.334 56.287 -0.021 0.000 1.199 61 K CB -0.122 32.370 32.500 -0.013 0.000 1.681 61 K HN 0.037 nan 8.250 nan 0.000 0.586 62 P HA 0.025 nan 4.420 nan 0.000 0.222 62 P C 1.141 178.459 177.300 0.030 0.000 1.153 62 P CA 0.842 63.952 63.100 0.017 0.000 0.798 62 P CB 0.114 31.824 31.700 0.017 0.000 0.796 63 M N -0.817 118.783 119.600 0.000 0.000 2.346 63 M HA -0.143 4.337 4.480 0.000 0.000 0.263 63 M C 1.476 177.788 176.300 0.020 0.000 1.064 63 M CA 1.677 56.971 55.300 -0.011 0.000 1.083 63 M CB -1.536 31.031 32.600 -0.055 0.000 1.399 63 M HN 0.014 nan 8.290 nan 0.000 0.435 64 Q N -0.834 118.952 119.800 -0.024 0.000 2.398 64 Q HA 0.182 4.522 4.340 0.000 0.000 0.204 64 Q C 2.187 178.204 176.000 0.028 0.000 0.932 64 Q CA 1.072 56.822 55.803 -0.088 0.000 0.916 64 Q CB -0.654 28.000 28.738 -0.139 0.000 1.024 64 Q HN 0.584 nan 8.270 nan 0.000 0.504 65 G N 0.284 109.129 108.800 0.074 0.000 2.422 65 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 65 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 65 G C 0.533 175.529 174.900 0.160 0.000 1.146 65 G CA 0.328 45.485 45.100 0.094 0.000 0.769 65 G HN 0.396 nan 8.290 nan 0.000 0.547 66 H N -0.853 118.279 119.070 0.103 0.000 3.291 66 H HA 0.296 4.852 4.556 0.000 0.000 0.256 66 H C -1.489 174.045 175.328 0.344 0.000 1.315 66 H CA -0.134 56.007 56.048 0.154 0.000 1.521 66 H CB -0.810 29.024 29.762 0.121 0.000 1.621 66 H HN 0.011 nan 8.280 nan 0.000 0.498 67 F N 3.096 122.956 119.950 -0.150 0.000 3.130 67 F HA 0.391 4.918 4.527 0.000 0.000 0.349 67 F C -0.775 174.970 175.800 -0.091 0.000 1.158 67 F CA 0.120 58.064 58.000 -0.094 0.000 1.274 67 F CB 0.367 39.372 39.000 0.008 0.000 1.594 67 F HN 0.619 nan 8.300 nan 0.000 0.720 68 A N 3.031 125.690 122.820 -0.268 0.000 1.845 68 A HA 0.571 4.891 4.320 0.000 0.000 0.142 68 A C -0.904 176.535 177.584 -0.242 0.000 1.557 68 A CA -0.379 51.544 52.037 -0.190 0.000 2.797 68 A CB 0.843 19.777 19.000 -0.110 0.000 2.940 68 A HN 0.113 nan 8.150 nan 0.000 1.274 69 K N 0.396 120.685 120.400 -0.186 0.000 3.157 69 K HA 0.712 5.032 4.320 0.000 0.000 0.173 69 K C -0.832 175.689 176.600 -0.130 0.000 1.127 69 K CA 0.741 56.934 56.287 -0.157 0.000 0.849 69 K CB 0.850 33.288 32.500 -0.104 0.000 1.038 69 K HN 1.244 nan 8.250 nan 0.000 0.603 70 A N -0.816 121.906 122.820 -0.164 0.000 2.544 70 A HA 0.811 5.131 4.320 0.000 0.000 0.291 70 A C -0.516 176.998 177.584 -0.117 0.000 1.055 70 A CA -0.165 51.802 52.037 -0.118 0.000 0.651 70 A CB 1.000 19.934 19.000 -0.111 0.000 1.296 70 A HN 0.352 nan 8.150 nan 0.000 0.431 71 G N -1.226 107.577 108.800 0.005 0.000 3.291 71 G HA2 0.755 4.715 3.960 0.000 0.000 0.173 71 G HA3 0.755 4.715 3.960 0.000 0.000 0.173 71 G C 0.561 175.673 174.900 0.352 0.000 1.099 71 G CA 0.298 45.509 45.100 0.185 0.000 0.794 71 G HN 2.308 nan 8.290 nan 0.000 0.651 72 V N -0.924 119.121 119.914 0.220 0.000 3.914 72 V HA 0.085 4.205 4.120 0.000 0.000 0.544 72 V C 0.695 176.859 176.094 0.116 0.000 0.973 72 V CA 0.602 62.978 62.300 0.127 0.000 2.144 72 V CB -0.457 31.414 31.823 0.079 0.000 2.448 72 V HN 2.222 nan 8.190 nan 0.000 0.526 73 A N 4.265 127.110 122.820 0.042 0.000 2.310 73 A HA 0.870 5.190 4.320 0.000 0.000 0.299 73 A C -2.596 175.029 177.584 0.067 0.000 1.147 73 A CA -0.969 51.075 52.037 0.013 0.000 0.818 73 A CB 1.330 20.325 19.000 -0.009 0.000 1.096 73 A HN 0.730 nan 8.150 nan 0.000 0.495 74 P HA 0.619 nan 4.420 nan 0.000 0.302 74 P C 0.087 177.442 177.300 0.091 0.000 1.364 74 P CA -0.436 62.729 63.100 0.108 0.000 1.045 74 P CB 2.514 34.300 31.700 0.145 0.000 1.368 75 T N -0.840 113.784 114.554 0.117 0.000 3.234 75 T HA 0.192 4.542 4.350 0.000 0.000 0.235 75 T C 0.761 175.503 174.700 0.070 0.000 0.971 75 T CA 0.412 62.575 62.100 0.104 0.000 1.292 75 T CB -0.002 68.965 68.868 0.165 0.000 0.994 75 T HN 0.193 nan 8.240 nan 0.000 0.412 76 R N -0.363 120.177 120.500 0.067 0.000 2.867 76 R HA 0.699 5.039 4.340 0.000 0.000 0.227 76 R C 0.004 176.330 176.300 0.043 0.000 1.372 76 R CA -0.357 55.763 56.100 0.033 0.000 1.083 76 R CB 0.786 31.083 30.300 -0.006 0.000 1.596 76 R HN 0.167 nan 8.270 nan 0.000 0.522 77 I N -0.868 119.720 120.570 0.029 0.000 4.199 77 I HA 0.301 4.471 4.170 0.000 0.000 0.258 77 I C -0.563 175.569 176.117 0.025 0.000 0.703 77 I CA -0.669 60.650 61.300 0.033 0.000 2.772 77 I CB -0.096 37.922 38.000 0.029 0.000 1.497 77 I HN 0.347 nan 8.210 nan 0.000 0.518 78 L N 0.126 121.361 121.223 0.020 0.000 0.595 78 L HA -0.174 4.166 4.340 0.000 0.000 0.356 78 L C -0.368 176.516 176.870 0.025 0.000 0.981 78 L CA 0.887 55.738 54.840 0.019 0.000 1.223 78 L CB -0.541 41.525 42.059 0.012 0.000 0.042 78 L HN 0.521 nan 8.230 nan 0.000 0.093 79 R N -0.444 120.075 120.500 0.031 0.000 2.947 79 R HA 0.749 5.089 4.340 0.000 0.000 0.253 79 R C -0.296 176.036 176.300 0.054 0.000 1.208 79 R CA -0.981 55.142 56.100 0.039 0.000 1.012 79 R CB 1.689 32.015 30.300 0.043 0.000 1.267 79 R HN 0.617 nan 8.270 nan 0.000 0.473 80 E N -0.286 119.957 120.200 0.072 0.000 3.980 80 E HA 0.447 4.797 4.350 0.000 0.000 0.275 80 E C -0.687 176.057 176.600 0.239 0.000 0.939 80 E CA -0.197 56.263 56.400 0.101 0.000 1.170 80 E CB 0.578 30.314 29.700 0.060 0.000 2.606 80 E HN 0.172 nan 8.360 nan 0.000 0.510 81 F N -0.572 119.353 119.950 -0.041 0.000 3.630 81 F HA 0.315 4.842 4.527 0.000 0.000 0.329 81 F C -0.377 175.385 175.800 -0.063 0.000 1.149 81 F CA -0.644 57.330 58.000 -0.044 0.000 0.876 81 F CB 0.554 39.523 39.000 -0.052 0.000 1.619 81 F HN -0.094 nan 8.300 nan 0.000 0.515 82 R N 1.187 121.577 120.500 -0.184 0.000 2.738 82 R HA 0.558 4.898 4.340 0.000 0.000 0.275 82 R C -0.386 175.775 176.300 -0.232 0.000 1.121 82 R CA 0.821 56.759 56.100 -0.271 0.000 1.207 82 R CB 0.434 30.512 30.300 -0.371 0.000 1.141 82 R HN 1.107 nan 8.270 nan 0.000 0.571 83 G N 0.508 108.979 108.800 -0.548 0.000 2.355 83 G HA2 0.062 4.022 3.960 0.000 0.000 0.619 83 G HA3 0.062 4.022 3.960 0.000 0.000 0.619 83 G C -1.653 172.869 174.900 -0.631 0.000 1.337 83 G CA -0.876 43.929 45.100 -0.491 0.000 0.993 83 G HN 0.356 nan 8.290 nan 0.000 0.599 84 F N 0.348 120.271 119.950 -0.045 0.000 2.495 84 F HA 0.900 5.427 4.527 0.000 0.000 0.327 84 F C 0.662 176.461 175.800 -0.001 0.000 1.103 84 F CA 0.030 58.030 58.000 0.001 0.000 0.949 84 F CB 2.437 41.438 39.000 0.002 0.000 1.142 84 F HN 1.298 nan 8.300 nan 0.000 0.457 85 A N 2.700 125.622 122.820 0.170 0.000 2.599 85 A HA 0.752 5.072 4.320 0.000 0.000 0.294 85 A C -2.786 174.847 177.584 0.082 0.000 1.055 85 A CA -1.296 50.800 52.037 0.098 0.000 0.683 85 A CB 0.225 19.249 19.000 0.040 0.000 1.278 85 A HN 0.527 nan 8.150 nan 0.000 0.412 86 P HA 0.309 nan 4.420 nan 0.000 0.286 86 P C -0.612 176.712 177.300 0.041 0.000 1.278 86 P CA 0.081 63.213 63.100 0.054 0.000 0.785 86 P CB 0.343 32.072 31.700 0.049 0.000 1.269 87 D N -1.437 118.981 120.400 0.031 0.000 2.755 87 D HA 0.252 4.892 4.640 0.000 0.000 0.257 87 D C 0.980 177.290 176.300 0.017 0.000 1.291 87 D CA 0.029 54.041 54.000 0.020 0.000 0.836 87 D CB -0.076 40.732 40.800 0.013 0.000 1.059 87 D HN 0.348 nan 8.370 nan 0.000 0.486 88 G N 0.567 109.381 108.800 0.024 0.000 3.372 88 G HA2 0.303 4.263 3.960 0.000 0.000 0.178 88 G HA3 0.303 4.263 3.960 0.000 0.000 0.178 88 G C 0.022 174.937 174.900 0.025 0.000 1.817 88 G CA -0.218 44.896 45.100 0.024 0.000 0.996 88 G HN 0.288 nan 8.290 nan 0.000 0.559 89 D N -1.891 118.529 120.400 0.032 0.000 2.553 89 D HA 0.558 5.198 4.640 0.000 0.000 0.249 89 D C -0.729 175.596 176.300 0.041 0.000 1.062 89 D CA -0.627 53.395 54.000 0.035 0.000 1.085 89 D CB 1.339 42.160 40.800 0.035 0.000 1.350 89 D HN 0.195 nan 8.370 nan 0.000 0.575 90 S N -0.677 115.050 115.700 0.045 0.000 2.545 90 S HA 0.581 5.051 4.470 0.000 0.000 0.275 90 S C -0.645 173.992 174.600 0.062 0.000 1.299 90 S CA -0.586 57.643 58.200 0.047 0.000 1.048 90 S CB 0.647 63.879 63.200 0.053 0.000 0.938 90 S HN 0.583 nan 8.310 nan 0.000 0.496 91 V N 3.767 123.726 119.914 0.075 0.000 2.885 91 V HA 0.202 4.322 4.120 0.000 0.000 0.254 91 V C -0.410 175.790 176.094 0.178 0.000 1.772 91 V CA -0.796 61.567 62.300 0.105 0.000 0.915 91 V CB 1.817 33.698 31.823 0.097 0.000 1.342 91 V HN 0.956 nan 8.190 nan 0.000 0.459 92 N N 3.731 122.552 118.700 0.202 0.000 2.461 92 N HA 0.002 4.742 4.740 0.000 0.000 0.188 92 N C 0.377 176.066 175.510 0.299 0.000 1.134 92 N CA 1.141 54.413 53.050 0.370 0.000 0.878 92 N CB 0.610 39.239 38.487 0.236 0.000 0.972 92 N HN 0.587 nan 8.380 nan 0.000 0.456 93 V N 0.225 120.254 119.914 0.192 0.000 3.099 93 V HA 0.157 4.277 4.120 0.000 0.000 0.356 93 V C 0.580 176.748 176.094 0.122 0.000 1.364 93 V CA -0.464 61.877 62.300 0.068 0.000 1.229 93 V CB -0.379 31.465 31.823 0.035 0.000 1.227 93 V HN 0.122 nan 8.190 nan 0.000 0.493 94 D N 1.196 121.796 120.400 0.333 0.000 2.430 94 D HA 0.257 4.897 4.640 0.000 0.000 0.285 94 D C 0.508 176.998 176.300 0.316 0.000 1.210 94 D CA -0.237 53.947 54.000 0.308 0.000 1.080 94 D CB 0.932 41.919 40.800 0.312 0.000 1.134 94 D HN 0.244 nan 8.370 nan 0.000 0.562 95 I N 0.420 121.183 120.570 0.322 0.000 2.260 95 I HA 0.238 4.408 4.170 0.000 0.000 0.297 95 I C -0.584 175.774 176.117 0.403 0.000 1.143 95 I CA -0.268 61.178 61.300 0.244 0.000 1.271 95 I CB -0.970 37.117 38.000 0.145 0.000 1.461 95 I HN 0.379 nan 8.210 nan 0.000 0.530 96 F N 3.748 123.709 119.950 0.018 0.000 3.282 96 F HA 0.625 5.152 4.527 0.000 0.000 0.313 96 F C 0.068 175.877 175.800 0.015 0.000 1.217 96 F CA -0.393 57.618 58.000 0.018 0.000 0.737 96 F CB -1.351 37.662 39.000 0.021 0.000 1.813 96 F HN 0.875 nan 8.300 nan 0.000 0.462 97 A N 0.525 123.119 122.820 -0.375 0.000 6.506 97 A HA 0.152 4.472 4.320 0.000 0.000 0.234 97 A C -0.115 177.111 177.584 -0.598 0.000 2.257 97 A CA 0.838 52.658 52.037 -0.362 0.000 0.695 97 A CB -1.141 17.754 19.000 -0.175 0.000 0.929 97 A HN 0.640 nan 8.150 nan 0.000 0.364 98 E N -0.207 119.796 120.200 -0.328 0.000 2.249 98 E HA 0.558 4.908 4.350 0.000 0.000 0.263 98 E C 0.403 176.912 176.600 -0.152 0.000 0.950 98 E CA 0.292 56.535 56.400 -0.263 0.000 0.827 98 E CB 1.268 30.878 29.700 -0.150 0.000 1.220 98 E HN 2.613 nan 8.360 nan 0.000 0.411 99 G N 1.845 110.592 108.800 -0.088 0.000 2.734 99 G HA2 -0.158 3.802 3.960 0.000 0.000 0.277 99 G HA3 -0.158 3.802 3.960 0.000 0.000 0.277 99 G C -0.720 174.179 174.900 -0.002 0.000 1.099 99 G CA -0.111 44.971 45.100 -0.031 0.000 1.218 99 G HN 0.260 nan 8.290 nan 0.000 0.554 100 E N -0.349 119.872 120.200 0.035 0.000 2.317 100 E HA 0.626 4.976 4.350 0.000 0.000 0.270 100 E C -0.049 176.591 176.600 0.067 0.000 0.885 100 E CA -1.077 55.377 56.400 0.091 0.000 0.760 100 E CB 1.127 30.964 29.700 0.229 0.000 1.227 100 E HN 0.111 nan 8.360 nan 0.000 0.434 101 K N 2.269 122.701 120.400 0.054 0.000 2.737 101 K HA 0.215 4.535 4.320 0.000 0.000 0.251 101 K C -0.167 176.448 176.600 0.025 0.000 1.280 101 K CA -0.126 56.178 56.287 0.027 0.000 1.219 101 K CB -0.471 32.039 32.500 0.018 0.000 1.587 101 K HN 0.374 nan 8.250 nan 0.000 0.279 102 I N 0.949 121.539 120.570 0.034 0.000 3.161 102 I HA -0.055 4.115 4.170 0.000 0.000 0.284 102 I C 0.171 176.288 176.117 -0.000 0.000 1.252 102 I CA 0.519 61.833 61.300 0.022 0.000 1.374 102 I CB 0.209 38.228 38.000 0.033 0.000 1.359 102 I HN 0.394 nan 8.210 nan 0.000 0.606 103 D N 3.442 123.835 120.400 -0.011 0.000 2.358 103 D HA 0.480 5.120 4.640 0.000 0.000 0.253 103 D C -0.008 176.278 176.300 -0.023 0.000 1.288 103 D CA -0.288 53.700 54.000 -0.020 0.000 0.950 103 D CB 1.678 42.463 40.800 -0.026 0.000 1.197 103 D HN 0.611 nan 8.370 nan 0.000 0.550 104 A N 1.803 124.610 122.820 -0.020 0.000 2.262 104 A HA 0.737 5.057 4.320 0.000 0.000 0.273 104 A C 0.359 177.928 177.584 -0.025 0.000 1.202 104 A CA 0.112 52.136 52.037 -0.021 0.000 0.811 104 A CB 0.529 19.518 19.000 -0.017 0.000 1.159 104 A HN 0.398 nan 8.150 nan 0.000 0.505 105 T N -1.555 112.985 114.554 -0.023 0.000 2.942 105 T HA 0.614 4.964 4.350 0.000 0.000 0.327 105 T C -0.221 174.466 174.700 -0.021 0.000 1.360 105 T CA 0.091 62.177 62.100 -0.024 0.000 1.055 105 T CB 1.860 70.711 68.868 -0.028 0.000 1.261 105 T HN 1.392 nan 8.240 nan 0.000 0.485 106 G N 0.224 109.014 108.800 -0.017 0.000 2.658 106 G HA2 0.652 4.612 3.960 0.000 0.000 0.292 106 G HA3 0.652 4.612 3.960 0.000 0.000 0.292 106 G C 0.539 175.433 174.900 -0.010 0.000 1.320 106 G CA -0.092 44.999 45.100 -0.015 0.000 0.933 106 G HN 0.823 nan 8.290 nan 0.000 0.476 107 T N -1.797 112.752 114.554 -0.008 0.000 3.244 107 T HA 0.493 4.843 4.350 0.000 0.000 0.186 107 T C 1.459 176.164 174.700 0.008 0.000 0.768 107 T CA 1.468 63.569 62.100 0.001 0.000 2.211 107 T CB -0.434 68.434 68.868 -0.000 0.000 2.114 107 T HN 1.267 nan 8.240 nan 0.000 0.420 108 S N -0.510 115.193 115.700 0.006 0.000 3.923 108 S HA 0.633 5.103 4.470 0.000 0.000 0.280 108 S C -0.193 174.405 174.600 -0.004 0.000 1.070 108 S CA -0.929 57.275 58.200 0.006 0.000 1.300 108 S CB 1.182 64.391 63.200 0.015 0.000 1.322 108 S HN 0.389 nan 8.310 nan 0.000 0.762 109 K N 0.148 120.542 120.400 -0.010 0.000 2.603 109 K HA 0.297 4.617 4.320 0.000 0.000 0.202 109 K C 0.169 176.757 176.600 -0.019 0.000 1.279 109 K CA 0.589 56.868 56.287 -0.013 0.000 1.056 109 K CB 0.987 33.481 32.500 -0.010 0.000 1.062 109 K HN 1.284 nan 8.250 nan 0.000 0.606 110 G N 4.090 112.873 108.800 -0.029 0.000 2.540 110 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 110 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 110 G C 0.103 174.980 174.900 -0.038 0.000 0.993 110 G CA 0.852 45.931 45.100 -0.035 0.000 1.327 110 G HN 0.274 nan 8.290 nan 0.000 0.485 111 K N 1.116 121.480 120.400 -0.059 0.000 2.015 111 K HA 0.907 5.227 4.320 0.000 0.000 0.300 111 K C 0.590 177.146 176.600 -0.074 0.000 0.949 111 K CA 0.033 56.287 56.287 -0.054 0.000 0.836 111 K CB 0.669 33.140 32.500 -0.050 0.000 3.402 111 K HN 2.059 nan 8.250 nan 0.000 1.179 112 G N 0.971 109.722 108.800 -0.081 0.000 2.194 112 G HA2 0.172 4.132 3.960 0.000 0.000 0.178 112 G HA3 0.172 4.132 3.960 0.000 0.000 0.178 112 G C -0.422 174.452 174.900 -0.043 0.000 2.173 112 G CA 0.050 45.100 45.100 -0.084 0.000 1.042 112 G HN 0.902 nan 8.290 nan 0.000 0.588 113 T N -0.423 114.110 114.554 -0.036 0.000 1.855 113 T HA -0.175 4.175 4.350 0.000 0.000 0.593 113 T C 0.492 175.198 174.700 0.009 0.000 0.914 113 T CA 2.405 64.507 62.100 0.003 0.000 3.154 113 T CB -0.602 68.273 68.868 0.012 0.000 1.819 113 T HN 1.017 nan 8.240 nan 0.000 0.373 114 Q N 2.436 122.247 119.800 0.018 0.000 2.962 114 Q HA 0.783 5.123 4.340 0.000 0.000 0.282 114 Q C 0.844 176.867 176.000 0.038 0.000 1.058 114 Q CA -0.290 55.529 55.803 0.026 0.000 0.854 114 Q CB 0.950 29.704 28.738 0.026 0.000 1.441 114 Q HN 0.769 nan 8.270 nan 0.000 0.497 115 G N -0.613 108.215 108.800 0.046 0.000 2.527 115 G HA2 0.279 4.239 3.960 0.000 0.000 0.248 115 G HA3 0.279 4.239 3.960 0.000 0.000 0.248 115 G C 0.453 175.395 174.900 0.070 0.000 1.231 115 G CA -0.519 44.614 45.100 0.055 0.000 0.838 115 G HN 0.375 nan 8.290 nan 0.000 0.570 116 V N 2.624 122.581 119.914 0.073 0.000 3.026 116 V HA -0.196 3.924 4.120 0.000 0.000 0.265 116 V C 2.569 178.752 176.094 0.149 0.000 1.121 116 V CA 1.817 64.180 62.300 0.104 0.000 1.142 116 V CB -0.862 31.006 31.823 0.076 0.000 0.730 116 V HN 0.828 nan 8.190 nan 0.000 0.503 117 M N -0.204 119.463 119.600 0.113 0.000 2.279 117 M HA -0.138 4.342 4.480 0.000 0.000 0.264 117 M C 1.984 178.363 176.300 0.131 0.000 1.062 117 M CA 1.713 57.088 55.300 0.124 0.000 1.099 117 M CB -0.138 32.516 32.600 0.090 0.000 1.394 117 M HN 0.221 nan 8.290 nan 0.000 0.426 118 K N -0.190 120.274 120.400 0.107 0.000 2.242 118 K HA 0.002 4.322 4.320 0.000 0.000 0.200 118 K C 1.786 178.437 176.600 0.086 0.000 1.050 118 K CA 0.578 56.913 56.287 0.079 0.000 0.981 118 K CB -0.166 32.371 32.500 0.061 0.000 0.795 118 K HN 0.263 nan 8.250 nan 0.000 0.477 119 R N -0.310 120.266 120.500 0.127 0.000 2.323 119 R HA -0.033 4.307 4.340 0.000 0.000 0.198 119 R C 1.200 177.658 176.300 0.263 0.000 0.988 119 R CA 0.633 56.826 56.100 0.155 0.000 1.041 119 R CB 0.038 30.429 30.300 0.151 0.000 0.926 119 R HN 0.379 nan 8.270 nan 0.000 0.476 120 W N -0.991 120.337 121.300 0.048 0.000 2.199 120 W HA 0.116 4.776 4.660 0.000 0.000 0.264 120 W C -0.360 176.219 176.519 0.101 0.000 0.923 120 W CA 0.090 57.474 57.345 0.065 0.000 1.221 120 W CB 0.738 30.231 29.460 0.055 0.000 0.974 120 W HN 0.150 nan 8.180 nan 0.000 0.562 121 N N 0.356 119.036 118.700 -0.033 0.000 2.946 121 N HA -0.299 4.441 4.740 0.000 0.000 0.223 121 N C -0.119 175.454 175.510 0.106 0.000 0.850 121 N CA 2.047 55.073 53.050 -0.040 0.000 1.057 121 N CB -1.920 36.461 38.487 -0.177 0.000 1.020 121 N HN 0.350 nan 8.380 nan 0.000 0.616 122 F N 0.731 120.656 119.950 -0.041 0.000 2.482 122 F HA 0.557 5.084 4.527 0.000 0.000 0.331 122 F C 0.009 175.943 175.800 0.223 0.000 1.115 122 F CA -0.581 57.486 58.000 0.111 0.000 0.955 122 F CB 1.380 40.477 39.000 0.162 0.000 1.136 122 F HN -0.007 nan 8.300 nan 0.000 0.452 123 A N 5.003 127.837 122.820 0.023 0.000 2.959 123 A HA 0.435 4.755 4.320 0.000 0.000 0.280 123 A C 0.335 177.474 177.584 -0.742 0.000 0.953 123 A CA -0.189 51.671 52.037 -0.295 0.000 1.047 123 A CB -0.452 18.451 19.000 -0.161 0.000 1.147 123 A HN 0.919 nan 8.150 nan 0.000 0.489 124 G N -0.341 107.783 108.800 -1.127 0.000 2.562 124 G HA2 0.506 4.466 3.960 0.000 0.000 0.233 124 G HA3 0.506 4.466 3.960 0.000 0.000 0.233 124 G C 0.645 175.275 174.900 -0.450 0.000 1.266 124 G CA 0.558 45.204 45.100 -0.756 0.000 0.852 124 G HN 1.694 nan 8.290 nan 0.000 0.581 125 G N 1.860 110.638 108.800 -0.036 0.000 2.681 125 G HA2 0.220 4.180 3.960 0.000 0.000 0.232 125 G HA3 0.220 4.180 3.960 0.000 0.000 0.232 125 G C -2.575 172.471 174.900 0.244 0.000 3.566 125 G CA -0.889 44.216 45.100 0.009 0.000 0.726 125 G HN 0.649 nan 8.290 nan 0.000 0.465 126 P HA 0.351 nan 4.420 nan 0.000 0.260 126 P C 0.458 177.808 177.300 0.083 0.000 1.172 126 P CA 1.002 64.163 63.100 0.102 0.000 0.760 126 P CB 1.076 32.809 31.700 0.056 0.000 0.773 127 A N 2.674 125.522 122.820 0.047 0.000 3.106 127 A HA 0.208 4.528 4.320 0.000 0.000 0.227 127 A C 1.230 178.818 177.584 0.006 0.000 0.920 127 A CA -0.073 51.992 52.037 0.047 0.000 1.088 127 A CB -0.330 18.716 19.000 0.078 0.000 1.233 127 A HN 0.350 nan 8.150 nan 0.000 0.503 128 S N -0.050 115.648 115.700 -0.003 0.000 2.660 128 S HA 0.051 4.521 4.470 0.000 0.000 0.228 128 S C 0.158 174.840 174.600 0.138 0.000 0.966 128 S CA 0.611 58.808 58.200 -0.005 0.000 0.940 128 S CB -0.404 62.772 63.200 -0.039 0.000 0.773 128 S HN 0.702 nan 8.310 nan 0.000 0.535 129 H N -2.167 116.895 119.070 -0.014 0.000 3.128 129 H HA 0.504 5.060 4.556 0.000 0.000 0.336 129 H C 0.456 175.799 175.328 0.025 0.000 1.026 129 H CA 0.157 56.210 56.048 0.007 0.000 1.376 129 H CB 1.169 30.934 29.762 0.004 0.000 1.882 129 H HN 0.084 nan 8.280 nan 0.000 0.479 130 G N 1.996 110.703 108.800 -0.155 0.000 2.561 130 G HA2 -0.272 3.688 3.960 0.000 0.000 0.203 130 G HA3 -0.272 3.688 3.960 0.000 0.000 0.203 130 G C 0.789 175.688 174.900 -0.002 0.000 1.101 130 G CA 0.506 45.550 45.100 -0.093 0.000 0.711 130 G HN 1.524 nan 8.290 nan 0.000 0.511 131 S N -0.417 115.322 115.700 0.066 0.000 3.358 131 S HA -0.308 4.162 4.470 0.000 0.000 0.309 131 S C 1.773 176.471 174.600 0.163 0.000 1.247 131 S CA 2.485 60.788 58.200 0.171 0.000 0.961 131 S CB -0.983 62.360 63.200 0.239 0.000 1.074 131 S HN 0.980 nan 8.310 nan 0.000 0.625 132 K N 0.607 121.063 120.400 0.094 0.000 2.147 132 K HA 0.060 4.380 4.320 0.000 0.000 0.205 132 K C 0.624 177.285 176.600 0.102 0.000 1.049 132 K CA 1.239 57.569 56.287 0.073 0.000 0.936 132 K CB 0.032 32.557 32.500 0.041 0.000 0.722 132 K HN 0.550 nan 8.250 nan 0.000 0.446 133 K N -0.667 119.811 120.400 0.130 0.000 2.376 133 K HA 0.153 4.473 4.320 0.000 0.000 0.257 133 K C -0.848 175.904 176.600 0.253 0.000 0.939 133 K CA -0.420 55.960 56.287 0.155 0.000 0.809 133 K CB 1.455 34.010 32.500 0.093 0.000 1.121 133 K HN 0.092 nan 8.250 nan 0.000 0.425 134 W N 4.092 125.423 121.300 0.052 0.000 3.314 134 W HA -0.021 4.639 4.660 0.000 0.000 0.419 134 W C -0.022 176.587 176.519 0.150 0.000 1.021 134 W CA 0.460 57.852 57.345 0.078 0.000 1.935 134 W CB -0.217 29.274 29.460 0.052 0.000 1.008 134 W HN 1.047 nan 8.180 nan 0.000 0.803 135 H N -0.320 118.781 119.070 0.052 0.000 4.444 135 H HA -0.315 4.241 4.556 0.000 0.000 0.136 135 H C 1.653 177.003 175.328 0.037 0.000 0.754 135 H CA 2.299 58.342 56.048 -0.010 0.000 1.246 135 H CB -1.003 28.698 29.762 -0.102 0.000 0.823 135 H HN 0.166 nan 8.280 nan 0.000 0.476 136 R N 0.746 121.334 120.500 0.146 0.000 2.193 136 R HA 0.082 4.422 4.340 0.000 0.000 0.229 136 R C 0.453 176.763 176.300 0.017 0.000 1.110 136 R CA 1.328 57.492 56.100 0.106 0.000 0.988 136 R CB 0.130 30.544 30.300 0.190 0.000 0.871 136 R HN 0.342 nan 8.270 nan 0.000 0.458 137 R N -0.377 120.116 120.500 -0.012 0.000 2.428 137 R HA 0.180 4.520 4.340 0.000 0.000 0.294 137 R C -1.785 174.450 176.300 -0.109 0.000 1.000 137 R CA -1.764 54.313 56.100 -0.039 0.000 0.960 137 R CB 0.770 31.065 30.300 -0.008 0.000 1.076 137 R HN -0.046 nan 8.270 nan 0.000 0.475 138 P HA -0.044 nan 4.420 nan 0.000 0.215 138 P C 0.289 177.510 177.300 -0.131 0.000 1.157 138 P CA 1.012 64.025 63.100 -0.145 0.000 0.859 138 P CB 0.216 31.841 31.700 -0.125 0.000 0.786 139 G N -1.628 107.118 108.800 -0.090 0.000 2.725 139 G HA2 -0.041 3.919 3.960 0.000 0.000 0.220 139 G HA3 -0.041 3.919 3.960 0.000 0.000 0.220 139 G C 0.491 175.344 174.900 -0.078 0.000 1.357 139 G CA 0.238 45.294 45.100 -0.073 0.000 0.866 139 G HN 0.424 nan 8.290 nan 0.000 0.548 140 S N -1.200 114.461 115.700 -0.065 0.000 4.157 140 S HA -0.390 4.080 4.470 0.000 0.000 0.542 140 S C 1.921 176.479 174.600 -0.070 0.000 1.864 140 S CA 3.700 61.860 58.200 -0.066 0.000 4.245 140 S CB -1.852 61.301 63.200 -0.078 0.000 0.266 140 S HN 2.921 nan 8.310 nan 0.000 0.457 141 I N -0.924 119.596 120.570 -0.085 0.000 5.273 141 I HA -0.041 4.129 4.170 0.000 0.000 0.127 141 I C 0.292 176.357 176.117 -0.086 0.000 1.438 141 I CA 1.000 62.246 61.300 -0.089 0.000 2.623 141 I CB -2.406 35.547 38.000 -0.078 0.000 2.553 141 I HN 1.115 nan 8.210 nan 0.000 0.319 142 G N -0.211 108.539 108.800 -0.084 0.000 2.623 142 G HA2 0.663 4.623 3.960 0.000 0.000 0.290 142 G HA3 0.663 4.623 3.960 0.000 0.000 0.290 142 G C -1.009 173.846 174.900 -0.075 0.000 1.437 142 G CA -0.220 44.832 45.100 -0.080 0.000 0.798 142 G HN 0.312 nan 8.290 nan 0.000 0.488 143 Q N -1.062 118.695 119.800 -0.071 0.000 2.964 143 Q HA 0.399 4.739 4.340 0.000 0.000 0.209 143 Q C 1.032 177.003 176.000 -0.047 0.000 1.114 143 Q CA -0.527 55.239 55.803 -0.062 0.000 0.368 143 Q CB 0.544 29.238 28.738 -0.072 0.000 5.277 143 Q HN 0.552 nan 8.270 nan 0.000 0.295 144 R N 0.290 120.763 120.500 -0.045 0.000 2.471 144 R HA 0.403 4.743 4.340 0.000 0.000 0.113 144 R C 0.820 177.100 176.300 -0.032 0.000 1.392 144 R CA -0.437 55.643 56.100 -0.034 0.000 1.211 144 R CB -0.327 29.956 30.300 -0.030 0.000 1.102 144 R HN -0.014 nan 8.270 nan 0.000 0.430 145 K N 0.119 120.502 120.400 -0.028 0.000 2.438 145 K HA 0.228 4.548 4.320 0.000 0.000 0.206 145 K C -0.512 176.074 176.600 -0.024 0.000 1.081 145 K CA 0.082 56.354 56.287 -0.024 0.000 1.053 145 K CB 0.797 33.286 32.500 -0.019 0.000 0.908 145 K HN 0.491 nan 8.250 nan 0.000 0.556 146 T N 4.581 119.119 114.554 -0.026 0.000 2.759 146 T HA 0.064 4.414 4.350 0.000 0.000 0.273 146 T C -2.347 172.336 174.700 -0.027 0.000 0.938 146 T CA -0.471 61.614 62.100 -0.024 0.000 1.197 146 T CB 0.213 69.065 68.868 -0.026 0.000 0.887 146 T HN 0.293 nan 8.240 nan 0.000 0.540 147 P HA -0.192 nan 4.420 nan 0.000 0.299 147 P C 0.001 177.283 177.300 -0.029 0.000 1.970 147 P CA 1.088 64.176 63.100 -0.020 0.000 1.766 147 P CB -0.412 31.279 31.700 -0.015 0.000 0.236 148 G N -1.388 107.395 108.800 -0.028 0.000 2.308 148 G HA2 0.241 4.201 3.960 0.000 0.000 0.182 148 G HA3 0.241 4.201 3.960 0.000 0.000 0.182 148 G C -0.400 174.488 174.900 -0.020 0.000 1.488 148 G CA -0.065 45.011 45.100 -0.039 0.000 1.144 148 G HN 0.667 nan 8.290 nan 0.000 0.608 149 R N 2.108 122.604 120.500 -0.008 0.000 2.652 149 R HA 0.424 4.764 4.340 0.000 0.000 0.372 149 R C 1.491 177.812 176.300 0.036 0.000 1.104 149 R CA 0.369 56.481 56.100 0.020 0.000 1.072 149 R CB 0.127 30.452 30.300 0.041 0.000 1.367 149 R HN 1.066 nan 8.270 nan 0.000 0.577 150 V N -0.352 119.566 119.914 0.006 0.000 2.471 150 V HA -0.438 3.682 4.120 0.000 0.000 0.132 150 V C 0.608 176.771 176.094 0.116 0.000 0.451 150 V CA 1.899 64.210 62.300 0.020 0.000 1.274 150 V CB -2.936 28.900 31.823 0.023 0.000 1.494 150 V HN 0.669 nan 8.190 nan 0.000 1.012 151 Y N -1.220 119.069 120.300 -0.019 0.000 2.930 151 Y HA -0.468 4.082 4.550 0.000 0.000 0.460 151 Y C 1.461 177.353 175.900 -0.015 0.000 1.220 151 Y CA 1.223 59.312 58.100 -0.018 0.000 2.375 151 Y CB -0.573 37.872 38.460 -0.025 0.000 1.258 151 Y HN 0.319 nan 8.280 nan 0.000 0.628 152 K N 0.454 120.908 120.400 0.090 0.000 2.438 152 K HA 0.282 4.602 4.320 0.000 0.000 0.206 152 K C 0.594 177.196 176.600 0.003 0.000 1.081 152 K CA 0.690 56.984 56.287 0.011 0.000 1.053 152 K CB 0.434 32.904 32.500 -0.049 0.000 0.908 152 K HN 0.561 nan 8.250 nan 0.000 0.556 153 G N 0.728 109.550 108.800 0.037 0.000 3.152 153 G HA2 -0.015 3.945 3.960 0.000 0.000 0.157 153 G HA3 -0.015 3.945 3.960 0.000 0.000 0.157 153 G C -0.808 174.123 174.900 0.051 0.000 1.786 153 G CA -0.181 44.940 45.100 0.035 0.000 1.055 153 G HN 0.281 nan 8.290 nan 0.000 0.528 154 K N -0.849 119.581 120.400 0.050 0.000 5.728 154 K HA -0.175 4.145 4.320 0.000 0.000 0.427 154 K C -0.162 176.457 176.600 0.032 0.000 1.056 154 K CA 0.082 56.387 56.287 0.030 0.000 1.274 154 K CB -0.407 32.114 32.500 0.033 0.000 1.831 154 K HN 0.295 nan 8.250 nan 0.000 0.384 155 R N 3.445 123.968 120.500 0.038 0.000 4.624 155 R HA 0.156 4.496 4.340 0.000 0.000 0.214 155 R C 1.051 177.384 176.300 0.055 0.000 2.026 155 R CA 0.111 56.245 56.100 0.057 0.000 1.676 155 R CB -0.078 30.276 30.300 0.090 0.000 1.291 155 R HN 0.467 nan 8.270 nan 0.000 0.739 156 M N 0.001 119.625 119.600 0.040 0.000 2.081 156 M HA 0.108 4.588 4.480 0.000 0.000 0.259 156 M C 0.435 176.760 176.300 0.042 0.000 1.274 156 M CA 0.282 55.604 55.300 0.036 0.000 1.103 156 M CB 0.400 33.016 32.600 0.026 0.000 1.349 156 M HN 0.392 nan 8.290 nan 0.000 0.435 157 A N 0.271 123.113 122.820 0.038 0.000 2.492 157 A HA 0.458 4.778 4.320 0.000 0.000 0.236 157 A C 0.594 178.205 177.584 0.045 0.000 1.078 157 A CA 0.475 52.535 52.037 0.039 0.000 0.773 157 A CB -0.183 18.835 19.000 0.030 0.000 1.023 157 A HN 1.026 nan 8.150 nan 0.000 0.504 158 G N -0.636 108.196 108.800 0.054 0.000 3.206 158 G HA2 0.367 4.327 3.960 0.000 0.000 0.111 158 G HA3 0.367 4.327 3.960 0.000 0.000 0.111 158 G C -0.440 174.534 174.900 0.124 0.000 1.043 158 G CA 0.548 45.694 45.100 0.078 0.000 1.273 158 G HN 1.408 nan 8.290 nan 0.000 0.502 159 H N 0.340 119.418 119.070 0.014 0.000 3.163 159 H HA 0.399 4.955 4.556 0.000 0.000 0.322 159 H C 0.609 175.945 175.328 0.013 0.000 1.047 159 H CA -0.039 56.016 56.048 0.011 0.000 1.418 159 H CB 1.321 31.089 29.762 0.008 0.000 2.016 159 H HN 0.398 nan 8.280 nan 0.000 0.454 160 M N 3.237 122.895 119.600 0.097 0.000 2.226 160 M HA 0.149 4.629 4.480 0.000 0.000 0.261 160 M C 0.235 176.626 176.300 0.152 0.000 1.095 160 M CA 2.343 57.705 55.300 0.104 0.000 1.100 160 M CB 0.000 32.609 32.600 0.015 0.000 1.240 160 M HN 0.827 nan 8.290 nan 0.000 0.444 161 G N 0.553 109.435 108.800 0.137 0.000 3.532 161 G HA2 0.242 4.202 3.960 0.000 0.000 0.272 161 G HA3 0.242 4.202 3.960 0.000 0.000 0.272 161 G C -0.401 174.547 174.900 0.081 0.000 3.843 161 G CA -0.515 44.650 45.100 0.109 0.000 0.482 161 G HN 0.537 nan 8.290 nan 0.000 0.274 162 M N 0.810 120.476 119.600 0.111 0.000 2.659 162 M HA 0.237 4.717 4.480 0.000 0.000 0.243 162 M C 1.126 177.449 176.300 0.038 0.000 1.111 162 M CA 0.523 55.865 55.300 0.070 0.000 1.070 162 M CB -0.023 32.633 32.600 0.094 0.000 1.525 162 M HN 0.540 nan 8.290 nan 0.000 0.517 163 E N 1.472 121.693 120.200 0.036 0.000 2.447 163 E HA -0.015 4.335 4.350 0.000 0.000 0.259 163 E C -0.284 176.319 176.600 0.005 0.000 1.196 163 E CA -0.091 56.318 56.400 0.014 0.000 0.995 163 E CB 0.403 30.110 29.700 0.012 0.000 0.974 163 E HN 0.200 nan 8.360 nan 0.000 0.465 164 R N 1.148 121.646 120.500 -0.004 0.000 2.347 164 R HA 0.021 4.361 4.340 0.000 0.000 0.304 164 R C 0.705 176.998 176.300 -0.011 0.000 1.072 164 R CA -0.033 56.060 56.100 -0.011 0.000 0.980 164 R CB 0.086 30.374 30.300 -0.019 0.000 0.986 164 R HN 0.496 nan 8.270 nan 0.000 0.448 165 V N -0.943 118.963 119.914 -0.013 0.000 3.471 165 V HA 0.033 4.153 4.120 0.000 0.000 0.258 165 V C 0.853 176.936 176.094 -0.019 0.000 1.192 165 V CA 0.370 62.662 62.300 -0.013 0.000 1.116 165 V CB -0.493 31.323 31.823 -0.011 0.000 0.792 165 V HN 0.899 nan 8.190 nan 0.000 0.459 166 T N 0.403 114.943 114.554 -0.024 0.000 2.286 166 T HA -0.232 4.118 4.350 0.000 0.000 0.529 166 T C 0.661 175.345 174.700 -0.026 0.000 0.839 166 T CA 0.918 63.000 62.100 -0.029 0.000 2.802 166 T CB -1.008 67.838 68.868 -0.037 0.000 1.699 166 T HN 0.958 nan 8.240 nan 0.000 0.428 167 V N 4.546 124.445 119.914 -0.025 0.000 2.913 167 V HA -0.001 4.119 4.120 0.000 0.000 0.260 167 V C 1.602 177.682 176.094 -0.024 0.000 1.098 167 V CA 2.467 64.752 62.300 -0.023 0.000 1.121 167 V CB -0.906 30.903 31.823 -0.023 0.000 0.714 167 V HN 1.181 nan 8.190 nan 0.000 0.487 168 Q N -0.426 119.359 119.800 -0.025 0.000 0.779 168 Q HA -0.328 4.012 4.340 0.000 0.000 0.325 168 Q C 0.383 176.370 176.000 -0.021 0.000 1.064 168 Q CA 1.085 56.874 55.803 -0.024 0.000 0.456 168 Q CB -1.097 27.628 28.738 -0.022 0.000 5.212 168 Q HN 0.744 nan 8.270 nan 0.000 0.389 169 N N 0.511 119.200 118.700 -0.019 0.000 2.036 169 N HA -0.006 4.734 4.740 0.000 0.000 0.288 169 N C -1.019 174.476 175.510 -0.025 0.000 1.293 169 N CA 0.503 53.542 53.050 -0.018 0.000 0.808 169 N CB 0.045 38.522 38.487 -0.016 0.000 1.040 169 N HN 0.293 nan 8.380 nan 0.000 0.489 170 L N 2.610 123.816 121.223 -0.027 0.000 2.635 170 L HA 0.068 4.408 4.340 0.000 0.000 0.251 170 L C -0.590 176.253 176.870 -0.045 0.000 1.056 170 L CA -0.573 54.243 54.840 -0.040 0.000 0.936 170 L CB 1.197 43.235 42.059 -0.035 0.000 1.162 170 L HN 0.624 nan 8.230 nan 0.000 0.481 171 E N 0.899 121.060 120.200 -0.064 0.000 2.537 171 E HA 0.023 4.373 4.350 0.000 0.000 0.269 171 E C -0.497 176.055 176.600 -0.080 0.000 1.038 171 E CA 0.585 56.941 56.400 -0.074 0.000 0.977 171 E CB 1.033 30.662 29.700 -0.118 0.000 0.973 171 E HN 0.243 nan 8.360 nan 0.000 0.456 172 V N 4.300 124.177 119.914 -0.061 0.000 2.863 172 V HA 0.236 4.356 4.120 0.000 0.000 0.307 172 V C 0.694 176.739 176.094 -0.081 0.000 1.061 172 V CA -0.338 61.932 62.300 -0.050 0.000 1.024 172 V CB 1.690 33.504 31.823 -0.016 0.000 1.049 172 V HN 0.646 nan 8.190 nan 0.000 0.471 173 V N 3.250 123.124 119.914 -0.066 0.000 2.790 173 V HA 0.353 4.473 4.120 0.000 0.000 0.204 173 V C 0.492 176.575 176.094 -0.017 0.000 1.189 173 V CA 0.508 62.768 62.300 -0.067 0.000 1.268 173 V CB -0.104 31.687 31.823 -0.054 0.000 0.913 173 V HN 0.933 nan 8.190 nan 0.000 0.502 174 E N -0.758 119.440 120.200 -0.003 0.000 2.356 174 E HA 0.411 4.761 4.350 0.000 0.000 0.275 174 E C -1.937 174.666 176.600 0.004 0.000 0.904 174 E CA -0.674 55.732 56.400 0.010 0.000 0.757 174 E CB 2.094 31.809 29.700 0.026 0.000 1.232 174 E HN 0.219 nan 8.360 nan 0.000 0.442 175 I N 3.645 124.215 120.570 -0.001 0.000 2.330 175 I HA 0.416 4.586 4.170 0.000 0.000 0.289 175 I C 0.315 176.433 176.117 0.001 0.000 1.001 175 I CA -0.228 61.070 61.300 -0.003 0.000 1.193 175 I CB 0.974 38.964 38.000 -0.018 0.000 1.345 175 I HN 0.570 nan 8.210 nan 0.000 0.461 176 R N 3.442 123.946 120.500 0.006 0.000 2.943 176 R HA 0.825 5.165 4.340 0.000 0.000 0.246 176 R C -0.251 176.053 176.300 0.006 0.000 1.201 176 R CA -0.637 55.467 56.100 0.007 0.000 1.056 176 R CB 1.845 32.151 30.300 0.010 0.000 1.243 176 R HN 0.687 nan 8.270 nan 0.000 0.498 177 A N 0.156 122.980 122.820 0.006 0.000 2.466 177 A HA 0.510 4.830 4.320 0.000 0.000 0.238 177 A C 0.139 177.728 177.584 0.008 0.000 1.074 177 A CA 0.873 52.914 52.037 0.006 0.000 0.774 177 A CB -0.144 18.859 19.000 0.005 0.000 1.015 177 A HN 0.929 nan 8.150 nan 0.000 0.498 178 G N 0.038 108.843 108.800 0.008 0.000 2.334 178 G HA2 0.277 4.237 3.960 0.000 0.000 0.566 178 G HA3 0.277 4.237 3.960 0.000 0.000 0.566 178 G C -0.579 174.327 174.900 0.011 0.000 1.413 178 G CA -0.190 44.915 45.100 0.009 0.000 0.993 178 G HN 0.964 nan 8.290 nan 0.000 0.642 179 E N 1.668 121.874 120.200 0.010 0.000 2.467 179 E HA 0.305 4.655 4.350 0.000 0.000 0.321 179 E C 0.623 177.234 176.600 0.018 0.000 1.388 179 E CA 0.297 56.704 56.400 0.012 0.000 1.508 179 E CB -0.955 28.748 29.700 0.005 0.000 1.250 179 E HN 0.619 nan 8.360 nan 0.000 0.500 180 N N 1.135 119.849 118.700 0.023 0.000 4.119 180 N HA -0.210 4.530 4.740 0.000 0.000 0.319 180 N C -0.406 175.122 175.510 0.030 0.000 2.191 180 N CA 0.962 54.031 53.050 0.031 0.000 2.993 180 N CB -0.686 37.826 38.487 0.042 0.000 0.292 180 N HN 0.322 nan 8.380 nan 0.000 0.761 181 L N 1.501 122.742 121.223 0.030 0.000 3.223 181 L HA 0.522 4.862 4.340 0.000 0.000 0.168 181 L C 0.379 177.269 176.870 0.033 0.000 1.239 181 L CA -0.319 54.538 54.840 0.028 0.000 0.856 181 L CB 0.071 42.142 42.059 0.020 0.000 1.415 181 L HN 0.725 nan 8.230 nan 0.000 0.562 182 I N 1.065 121.652 120.570 0.028 0.000 8.362 182 I HA -0.230 3.940 4.170 0.000 0.000 0.126 182 I C -1.518 174.610 176.117 0.018 0.000 1.855 182 I CA -0.066 61.252 61.300 0.029 0.000 2.037 182 I CB -0.655 37.372 38.000 0.045 0.000 3.817 182 I HN 0.083 nan 8.210 nan 0.000 0.169 183 L N 6.899 128.126 121.223 0.007 0.000 2.397 183 L HA 0.974 5.314 4.340 0.000 0.000 0.251 183 L C 0.016 176.873 176.870 -0.021 0.000 1.064 183 L CA -0.551 54.285 54.840 -0.007 0.000 0.859 183 L CB 1.770 43.821 42.059 -0.013 0.000 1.468 183 L HN 0.523 nan 8.230 nan 0.000 0.411 184 V N -2.619 117.273 119.914 -0.037 0.000 3.065 184 V HA 0.703 4.823 4.120 0.000 0.000 0.312 184 V C -1.427 174.616 176.094 -0.084 0.000 1.412 184 V CA -0.894 61.373 62.300 -0.055 0.000 1.039 184 V CB 2.019 33.818 31.823 -0.039 0.000 1.077 184 V HN 0.695 nan 8.190 nan 0.000 0.473 185 K N 0.200 120.540 120.400 -0.100 0.000 2.740 185 K HA 0.618 4.938 4.320 0.000 0.000 0.246 185 K C -0.472 176.070 176.600 -0.096 0.000 1.021 185 K CA 0.318 56.531 56.287 -0.123 0.000 1.021 185 K CB 0.985 33.359 32.500 -0.210 0.000 1.233 185 K HN 2.046 nan 8.250 nan 0.000 0.497 186 G N 2.858 111.616 108.800 -0.070 0.000 2.423 186 G HA2 0.320 4.280 3.960 0.000 0.000 0.234 186 G HA3 0.320 4.280 3.960 0.000 0.000 0.234 186 G C 0.363 175.239 174.900 -0.040 0.000 2.480 186 G CA -0.119 44.949 45.100 -0.054 0.000 0.953 186 G HN 1.105 nan 8.290 nan 0.000 0.575 187 A N 0.186 122.986 122.820 -0.034 0.000 1.345 187 A HA -0.026 4.294 4.320 0.000 0.000 0.222 187 A C 1.494 179.064 177.584 -0.024 0.000 0.343 187 A CA 1.998 54.019 52.037 -0.026 0.000 1.095 187 A CB -1.673 17.313 19.000 -0.025 0.000 1.469 187 A HN 2.694 nan 8.150 nan 0.000 0.722 188 I N -0.720 119.835 120.570 -0.025 0.000 8.900 188 I HA -0.120 4.050 4.170 0.000 0.000 0.126 188 I C -1.233 174.873 176.117 -0.018 0.000 1.856 188 I CA 0.958 62.245 61.300 -0.021 0.000 2.051 188 I CB -0.366 37.623 38.000 -0.019 0.000 3.903 188 I HN 0.733 nan 8.210 nan 0.000 0.173 189 P HA 0.537 nan 4.420 nan 0.000 0.323 189 P C -0.048 177.242 177.300 -0.016 0.000 1.309 189 P CA 0.607 63.697 63.100 -0.016 0.000 0.739 189 P CB 0.561 32.252 31.700 -0.016 0.000 1.454 190 G N -1.059 107.732 108.800 -0.015 0.000 3.445 190 G HA2 0.123 4.083 3.960 0.000 0.000 0.634 190 G HA3 0.123 4.083 3.960 0.000 0.000 0.634 190 G C 0.180 175.071 174.900 -0.015 0.000 0.909 190 G CA -0.296 44.794 45.100 -0.017 0.000 0.740 190 G HN 0.630 nan 8.290 nan 0.000 0.441 191 A N 3.037 125.849 122.820 -0.013 0.000 2.524 191 A HA 0.480 4.800 4.320 0.000 0.000 0.271 191 A C 1.439 179.017 177.584 -0.011 0.000 1.097 191 A CA 1.618 53.648 52.037 -0.011 0.000 0.791 191 A CB -0.584 18.410 19.000 -0.010 0.000 1.028 191 A HN 2.324 nan 8.150 nan 0.000 0.518 192 N N 1.380 120.075 118.700 -0.008 0.000 1.758 192 N HA -0.275 4.465 4.740 0.000 0.000 0.152 192 N C 0.997 176.503 175.510 -0.007 0.000 0.558 192 N CA 1.778 54.825 53.050 -0.005 0.000 1.229 192 N CB -1.325 37.161 38.487 -0.002 0.000 1.337 192 N HN 1.004 nan 8.380 nan 0.000 0.432 193 G N 0.957 109.753 108.800 -0.007 0.000 3.197 193 G HA2 0.448 4.408 3.960 0.000 0.000 0.257 193 G HA3 0.448 4.408 3.960 0.000 0.000 0.257 193 G C 0.662 175.539 174.900 -0.038 0.000 0.835 193 G CA 0.514 45.606 45.100 -0.013 0.000 2.001 193 G HN 0.748 nan 8.290 nan 0.000 0.625 194 G N -0.051 108.727 108.800 -0.038 0.000 2.597 194 G HA2 0.346 4.306 3.960 0.000 0.000 0.194 194 G HA3 0.346 4.306 3.960 0.000 0.000 0.194 194 G C 0.773 175.622 174.900 -0.085 0.000 1.625 194 G CA 0.344 45.414 45.100 -0.050 0.000 1.050 194 G HN 0.406 nan 8.290 nan 0.000 0.531 195 L N -3.035 118.142 121.223 -0.076 0.000 2.024 195 L HA 0.278 4.618 4.340 0.000 0.000 0.137 195 L C -0.380 176.454 176.870 -0.060 0.000 1.357 195 L CA -0.210 54.569 54.840 -0.101 0.000 1.059 195 L CB -0.037 41.960 42.059 -0.104 0.000 2.165 195 L HN 0.326 nan 8.230 nan 0.000 0.478 196 V N 1.085 120.973 119.914 -0.044 0.000 3.456 196 V HA -0.201 3.919 4.120 0.000 0.000 0.495 196 V C 0.913 176.992 176.094 -0.025 0.000 0.682 196 V CA 0.379 62.661 62.300 -0.030 0.000 2.042 196 V CB -0.757 31.053 31.823 -0.023 0.000 2.479 196 V HN 0.204 nan 8.190 nan 0.000 0.506 197 V N 4.609 124.510 119.914 -0.023 0.000 2.591 197 V HA 0.084 4.204 4.120 0.000 0.000 0.249 197 V C 0.963 177.046 176.094 -0.019 0.000 1.053 197 V CA 1.362 63.650 62.300 -0.019 0.000 1.068 197 V CB -0.479 31.332 31.823 -0.021 0.000 0.689 197 V HN 0.940 nan 8.190 nan 0.000 0.462 198 L N 0.054 121.264 121.223 -0.022 0.000 2.883 198 L HA -0.172 4.168 4.340 0.000 0.000 0.559 198 L C -0.248 176.603 176.870 -0.033 0.000 1.001 198 L CA 0.094 54.921 54.840 -0.021 0.000 1.291 198 L CB -0.565 41.488 42.059 -0.011 0.000 1.557 198 L HN 0.378 nan 8.230 nan 0.000 0.761 199 R N 2.174 122.652 120.500 -0.037 0.000 2.673 199 R HA 0.605 4.945 4.340 0.000 0.000 0.281 199 R C -0.266 176.007 176.300 -0.045 0.000 0.991 199 R CA -0.039 56.031 56.100 -0.051 0.000 0.896 199 R CB 2.127 32.385 30.300 -0.068 0.000 1.201 199 R HN 0.535 nan 8.270 nan 0.000 0.457 200 S N 2.157 117.826 115.700 -0.052 0.000 2.550 200 S HA 0.150 4.620 4.470 0.000 0.000 0.285 200 S C -0.020 174.562 174.600 -0.030 0.000 1.326 200 S CA 0.185 58.362 58.200 -0.038 0.000 1.037 200 S CB 0.164 63.337 63.200 -0.044 0.000 0.838 200 S HN 0.762 nan 8.310 nan 0.000 0.519 201 A N 3.228 126.041 122.820 -0.012 0.000 2.547 201 A HA 0.389 4.709 4.320 0.000 0.000 0.269 201 A C 0.530 178.102 177.584 -0.019 0.000 1.041 201 A CA 0.677 52.709 52.037 -0.009 0.000 0.855 201 A CB -1.258 17.745 19.000 0.006 0.000 0.934 201 A HN 1.427 nan 8.150 nan 0.000 0.521 202 A N 3.597 126.402 122.820 -0.025 0.000 2.340 202 A HA 0.695 5.015 4.320 0.000 0.000 0.297 202 A C 0.444 178.014 177.584 -0.023 0.000 1.195 202 A CA -0.580 51.438 52.037 -0.031 0.000 0.769 202 A CB 0.946 19.917 19.000 -0.048 0.000 1.163 202 A HN 0.836 nan 8.150 nan 0.000 0.472 203 K N 1.320 121.709 120.400 -0.017 0.000 2.611 203 K HA 0.515 4.835 4.320 0.000 0.000 0.209 203 K C 0.079 176.673 176.600 -0.010 0.000 1.658 203 K CA 0.458 56.737 56.287 -0.013 0.000 1.080 203 K CB 1.103 33.598 32.500 -0.008 0.000 1.430 203 K HN 1.907 nan 8.250 nan 0.000 0.596 204 A N 1.972 124.787 122.820 -0.009 0.000 2.429 204 A HA -0.131 4.189 4.320 0.000 0.000 0.684 204 A C 0.201 177.783 177.584 -0.003 0.000 0.143 204 A CA 0.579 52.612 52.037 -0.006 0.000 0.046 204 A CB -1.216 17.780 19.000 -0.007 0.000 3.961 204 A HN 0.243 nan 8.150 nan 0.000 0.546 205 S N 0.000 115.700 115.700 -0.000 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.201 58.200 0.002 0.000 1.107 205 S CB 0.000 63.202 63.200 0.004 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517