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 2f1g_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.073 0.000 1.165 1 L CA 0.000 54.880 54.840 0.066 0.000 0.813 1 L CB 0.000 42.107 42.059 0.080 0.000 0.961 2 P HA 0.167 nan 4.420 nan 0.000 0.269 2 P C -0.228 177.155 177.300 0.138 0.000 1.215 2 P CA -0.291 62.842 63.100 0.054 0.000 0.780 2 P CB 0.719 32.403 31.700 -0.025 0.000 0.898 3 D N -0.791 119.648 120.400 0.066 0.000 2.224 3 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 3 D C 0.034 176.404 176.300 0.116 0.000 0.965 3 D CA 1.248 55.297 54.000 0.082 0.000 0.852 3 D CB 0.160 40.960 40.800 -0.000 0.000 0.947 3 D HN 0.235 nan 8.370 nan 0.000 0.494 4 S N -0.721 114.942 115.700 -0.061 0.000 2.540 4 S HA 0.586 5.056 4.470 -0.001 0.000 0.275 4 S C -0.729 173.568 174.600 -0.504 0.000 1.123 4 S CA -0.768 57.254 58.200 -0.295 0.000 0.907 4 S CB 3.126 66.220 63.200 -0.178 0.000 1.081 4 S HN -0.186 nan 8.310 nan 0.000 0.476 5 V N 2.060 121.502 119.914 -0.786 0.000 2.808 5 V HA 0.624 4.743 4.120 -0.001 0.000 0.308 5 V C -1.522 174.331 176.094 -0.400 0.000 1.099 5 V CA -0.614 61.293 62.300 -0.655 0.000 0.920 5 V CB 2.240 33.582 31.823 -0.802 0.000 1.014 5 V HN 0.914 nan 8.190 nan 0.000 0.425 6 D N 2.317 122.521 120.400 -0.326 0.000 2.375 6 D HA 0.265 4.905 4.640 -0.001 0.000 0.241 6 D C -0.036 176.173 176.300 -0.152 0.000 1.361 6 D CA -0.422 53.496 54.000 -0.137 0.000 0.995 6 D CB 1.126 41.870 40.800 -0.094 0.000 1.312 6 D HN 0.478 nan 8.370 nan 0.000 0.576 7 W N 2.610 123.904 121.300 -0.011 0.000 2.611 7 W HA 0.045 4.705 4.660 -0.001 0.000 0.251 7 W C 2.122 178.648 176.519 0.012 0.000 1.265 7 W CA 0.095 57.444 57.345 0.006 0.000 1.295 7 W CB 0.195 29.674 29.460 0.032 0.000 1.129 7 W HN 0.311 nan 8.180 nan 0.000 0.630 8 R N 0.301 120.906 120.500 0.174 0.000 2.120 8 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 8 R C 1.636 177.960 176.300 0.041 0.000 1.123 8 R CA 1.445 57.604 56.100 0.098 0.000 0.975 8 R CB -0.430 29.883 30.300 0.023 0.000 0.866 8 R HN 0.336 nan 8.270 nan 0.000 0.446 9 E N 0.715 120.906 120.200 -0.015 0.000 2.274 9 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 9 E C 1.098 177.674 176.600 -0.040 0.000 0.996 9 E CA 0.770 57.142 56.400 -0.047 0.000 0.840 9 E CB 0.165 29.808 29.700 -0.095 0.000 0.772 9 E HN 0.323 nan 8.360 nan 0.000 0.491 10 K N -0.294 120.091 120.400 -0.025 0.000 2.417 10 K HA 0.130 4.449 4.320 -0.001 0.000 0.196 10 K C 0.864 177.526 176.600 0.102 0.000 1.023 10 K CA 0.489 56.781 56.287 0.008 0.000 1.122 10 K CB 0.946 33.411 32.500 -0.057 0.000 0.850 10 K HN 0.166 nan 8.250 nan 0.000 0.521 11 G N 1.104 109.965 108.800 0.101 0.000 2.143 11 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.248 11 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.248 11 G C 0.597 175.577 174.900 0.133 0.000 0.991 11 G CA 0.174 45.334 45.100 0.100 0.000 0.689 11 G HN 0.422 nan 8.290 nan 0.000 0.522 12 C N 0.172 119.589 119.300 0.196 0.000 2.884 12 C HA 0.582 5.042 4.460 -0.001 0.000 0.287 12 C C 0.939 176.017 174.990 0.146 0.000 1.310 12 C CA -0.087 59.044 59.018 0.188 0.000 1.725 12 C CB -0.553 27.369 27.740 0.302 0.000 2.060 12 C HN 0.397 nan 8.230 nan 0.000 0.618 13 V N 1.500 121.506 119.914 0.154 0.000 2.577 13 V HA 0.458 4.578 4.120 -0.001 0.000 0.303 13 V C 0.445 176.619 176.094 0.134 0.000 1.042 13 V CA -0.260 62.132 62.300 0.153 0.000 0.872 13 V CB 2.005 33.957 31.823 0.214 0.000 0.998 13 V HN 0.437 nan 8.190 nan 0.000 0.423 14 T N 0.913 115.536 114.554 0.114 0.000 2.810 14 T HA 0.496 4.845 4.350 -0.001 0.000 0.277 14 T C 0.172 174.939 174.700 0.112 0.000 0.973 14 T CA -0.697 61.462 62.100 0.098 0.000 0.949 14 T CB 0.787 69.702 68.868 0.079 0.000 1.075 14 T HN 0.870 nan 8.240 nan 0.000 0.537 15 E N 0.227 120.485 120.200 0.097 0.000 2.467 15 E HA 0.242 4.591 4.350 -0.001 0.000 0.264 15 E C -0.551 176.094 176.600 0.075 0.000 1.020 15 E CA -0.885 55.576 56.400 0.101 0.000 0.945 15 E CB 0.165 29.919 29.700 0.089 0.000 0.942 15 E HN 0.383 nan 8.360 nan 0.000 0.449 16 V N 3.138 123.100 119.914 0.080 0.000 2.655 16 V HA 0.011 4.131 4.120 -0.001 0.000 0.300 16 V C 0.462 176.536 176.094 -0.034 0.000 1.044 16 V CA 0.056 62.347 62.300 -0.015 0.000 1.095 16 V CB 0.563 32.386 31.823 0.001 0.000 0.952 16 V HN 0.608 nan 8.190 nan 0.000 0.485 17 K N 3.478 123.764 120.400 -0.190 0.000 2.139 17 K HA 0.433 4.752 4.320 -0.001 0.000 0.243 17 K C -0.884 175.505 176.600 -0.352 0.000 0.983 17 K CA -0.733 55.366 56.287 -0.314 0.000 0.890 17 K CB 1.527 33.635 32.500 -0.653 0.000 1.090 17 K HN 0.601 nan 8.250 nan 0.000 0.445 18 Y N 2.203 122.251 120.300 -0.420 0.000 2.376 18 Y HA 0.077 4.627 4.550 -0.001 0.000 0.326 18 Y C 1.272 177.029 175.900 -0.238 0.000 0.970 18 Y CA -0.385 57.556 58.100 -0.266 0.000 1.248 18 Y CB 1.028 39.411 38.460 -0.129 0.000 1.117 18 Y HN 0.631 nan 8.280 nan 0.000 0.476 19 Q N 4.517 123.945 119.800 -0.619 0.000 2.369 19 Q HA 0.232 4.571 4.340 -0.001 0.000 0.206 19 Q C 1.200 177.104 176.000 -0.160 0.000 0.963 19 Q CA 0.823 56.462 55.803 -0.274 0.000 0.894 19 Q CB 0.098 28.793 28.738 -0.072 0.000 0.965 19 Q HN 0.945 nan 8.270 nan 0.000 0.475 20 G N 1.646 109.913 108.800 -0.888 0.000 2.574 20 G HA2 -0.445 3.514 3.960 -0.001 0.000 0.286 20 G HA3 -0.445 3.514 3.960 -0.001 0.000 0.286 20 G C 0.632 175.375 174.900 -0.261 0.000 1.212 20 G CA 1.068 45.791 45.100 -0.628 0.000 0.979 20 G HN 0.783 nan 8.290 nan 0.000 0.557 21 S N -1.284 114.359 115.700 -0.096 0.000 2.603 21 S HA 0.285 4.754 4.470 -0.001 0.000 0.220 21 S C 1.105 175.697 174.600 -0.013 0.000 0.967 21 S CA 1.030 59.197 58.200 -0.055 0.000 0.920 21 S CB -0.394 62.790 63.200 -0.027 0.000 0.773 21 S HN 1.613 nan 8.310 nan 0.000 0.529 22 c N 2.583 121.201 118.600 0.030 0.000 2.319 22 c HA 0.769 5.338 4.570 -0.001 0.000 0.335 22 c C 1.292 175.463 174.090 0.135 0.000 1.274 22 c CA -0.610 55.769 56.329 0.083 0.000 1.806 22 c CB -0.274 42.298 42.510 0.104 0.000 2.329 22 c HN 0.539 nan 8.230 nan 0.000 0.524 23 G N 4.561 113.445 108.800 0.139 0.000 3.316 23 G HA2 0.429 4.388 3.960 -0.001 0.000 0.255 23 G HA3 0.429 4.388 3.960 -0.001 0.000 0.255 23 G C 0.709 175.762 174.900 0.255 0.000 0.880 23 G CA 0.427 45.643 45.100 0.194 0.000 1.956 23 G HN 1.303 nan 8.290 nan 0.000 0.634 24 A N 0.163 123.075 122.820 0.154 0.000 2.507 24 A HA 0.219 4.538 4.320 -0.001 0.000 0.270 24 A C 2.233 179.659 177.584 -0.264 0.000 1.318 24 A CA 0.543 52.460 52.037 -0.200 0.000 0.924 24 A CB -0.841 18.068 19.000 -0.151 0.000 1.061 24 A HN 0.930 nan 8.150 nan 0.000 0.516 25 C N -0.921 118.399 119.300 0.034 0.000 2.391 25 C HA -0.212 4.248 4.460 -0.001 0.000 0.276 25 C C 2.528 177.429 174.990 -0.147 0.000 1.217 25 C CA 1.007 60.006 59.018 -0.031 0.000 1.766 25 C CB -1.989 25.672 27.740 -0.130 0.000 2.046 25 C HN 0.868 nan 8.230 nan 0.000 0.475 26 W N 2.600 123.799 121.300 -0.169 0.000 2.342 26 W HA 0.002 4.661 4.660 -0.001 0.000 0.297 26 W C 2.242 178.610 176.519 -0.252 0.000 1.213 26 W CA 1.465 58.673 57.345 -0.229 0.000 1.251 26 W CB -1.549 27.750 29.460 -0.268 0.000 1.136 26 W HN 0.490 nan 8.180 nan 0.000 0.526 27 A N 0.773 122.872 122.820 -1.201 0.000 1.897 27 A HA -0.050 4.269 4.320 -0.001 0.000 0.215 27 A C 1.877 179.012 177.584 -0.749 0.000 1.181 27 A CA 1.350 52.645 52.037 -1.236 0.000 0.620 27 A CB -1.334 16.641 19.000 -1.708 0.000 0.821 27 A HN 0.186 nan 8.150 nan 0.000 0.443 28 F N 0.174 119.820 119.950 -0.507 0.000 2.146 28 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 28 F C 2.960 178.611 175.800 -0.249 0.000 1.096 28 F CA 1.412 59.198 58.000 -0.356 0.000 1.275 28 F CB -0.648 38.135 39.000 -0.361 0.000 1.008 28 F HN 0.256 nan 8.300 nan 0.000 0.480 29 S N -0.121 115.538 115.700 -0.069 0.000 2.359 29 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 29 S C 2.320 176.909 174.600 -0.018 0.000 1.035 29 S CA 1.353 59.517 58.200 -0.061 0.000 1.018 29 S CB -0.593 62.551 63.200 -0.093 0.000 0.876 29 S HN 0.307 nan 8.310 nan 0.000 0.448 30 A N 1.192 123.944 122.820 -0.113 0.000 1.873 30 A HA -0.013 4.307 4.320 -0.001 0.000 0.215 30 A C 2.467 180.126 177.584 0.124 0.000 1.186 30 A CA 1.958 53.942 52.037 -0.088 0.000 0.616 30 A CB -1.251 17.478 19.000 -0.451 0.000 0.823 30 A HN 0.968 nan 8.150 nan 0.000 0.442 31 V N -1.704 118.191 119.914 -0.032 0.000 2.515 31 V HA -0.022 4.098 4.120 -0.001 0.000 0.250 31 V C 2.317 178.438 176.094 0.046 0.000 1.058 31 V CA 2.000 64.300 62.300 0.000 0.000 1.064 31 V CB -1.741 30.023 31.823 -0.099 0.000 0.675 31 V HN 0.402 nan 8.190 nan 0.000 0.461 32 G N 0.082 108.909 108.800 0.045 0.000 2.418 32 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.217 32 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.217 32 G C 1.727 176.653 174.900 0.044 0.000 1.158 32 G CA 1.200 46.329 45.100 0.048 0.000 0.771 32 G HN 0.879 nan 8.290 nan 0.000 0.545 33 A N 0.220 123.092 122.820 0.086 0.000 1.930 33 A HA 0.113 4.432 4.320 -0.001 0.000 0.217 33 A C 2.313 179.899 177.584 0.003 0.000 1.175 33 A CA 1.555 53.625 52.037 0.055 0.000 0.627 33 A CB -0.357 18.744 19.000 0.168 0.000 0.815 33 A HN 0.400 nan 8.150 nan 0.000 0.443 34 L N -0.027 121.233 121.223 0.061 0.000 2.179 34 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 34 L C 2.041 178.917 176.870 0.009 0.000 1.096 34 L CA 1.904 56.756 54.840 0.020 0.000 0.779 34 L CB -0.570 41.537 42.059 0.080 0.000 0.922 34 L HN 0.492 nan 8.230 nan 0.000 0.443 35 E N -0.479 119.734 120.200 0.022 0.000 2.118 35 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 35 E C 2.164 178.767 176.600 0.005 0.000 0.992 35 E CA 1.217 57.631 56.400 0.023 0.000 0.804 35 E CB -0.242 29.481 29.700 0.038 0.000 0.741 35 E HN 0.640 nan 8.360 nan 0.000 0.458 36 A N 0.876 123.676 122.820 -0.035 0.000 1.929 36 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 36 A C 2.075 179.607 177.584 -0.087 0.000 1.176 36 A CA 0.912 52.900 52.037 -0.082 0.000 0.628 36 A CB -0.135 18.732 19.000 -0.222 0.000 0.816 36 A HN 0.075 nan 8.150 nan 0.000 0.444 37 Q N -0.728 119.019 119.800 -0.089 0.000 2.119 37 Q HA -0.122 4.218 4.340 -0.001 0.000 0.201 37 Q C 2.085 178.074 176.000 -0.017 0.000 0.972 37 Q CA 1.253 57.018 55.803 -0.062 0.000 0.847 37 Q CB -0.702 28.000 28.738 -0.059 0.000 0.903 37 Q HN 0.575 nan 8.270 nan 0.000 0.433 38 L N 1.564 122.785 121.223 -0.004 0.000 2.012 38 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 38 L C 2.326 179.211 176.870 0.026 0.000 1.073 38 L CA 2.026 56.876 54.840 0.016 0.000 0.748 38 L CB -0.577 41.497 42.059 0.026 0.000 0.891 38 L HN 0.036 nan 8.230 nan 0.000 0.431 39 K N -0.256 120.162 120.400 0.030 0.000 2.032 39 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 39 K C 1.999 178.631 176.600 0.053 0.000 1.048 39 K CA 1.990 58.305 56.287 0.048 0.000 0.927 39 K CB -0.678 31.860 32.500 0.064 0.000 0.712 39 K HN 0.446 nan 8.250 nan 0.000 0.441 40 L N 0.475 121.728 121.223 0.049 0.000 2.046 40 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 40 L C 2.737 179.635 176.870 0.045 0.000 1.077 40 L CA 1.382 56.259 54.840 0.061 0.000 0.747 40 L CB -0.474 41.614 42.059 0.048 0.000 0.896 40 L HN 0.240 nan 8.230 nan 0.000 0.432 41 K N -0.204 120.214 120.400 0.031 0.000 2.076 41 K HA -0.110 4.209 4.320 -0.001 0.000 0.204 41 K C 1.906 178.524 176.600 0.030 0.000 1.051 41 K CA 1.943 58.246 56.287 0.028 0.000 0.949 41 K CB 0.082 32.595 32.500 0.021 0.000 0.726 41 K HN 0.436 nan 8.250 nan 0.000 0.443 42 T N -4.809 109.765 114.554 0.033 0.000 2.975 42 T HA 0.222 4.571 4.350 -0.001 0.000 0.257 42 T C 1.228 175.949 174.700 0.035 0.000 1.003 42 T CA 0.782 62.901 62.100 0.032 0.000 0.932 42 T CB 0.667 69.555 68.868 0.033 0.000 1.087 42 T HN 0.275 nan 8.240 nan 0.000 0.512 43 G N 1.850 110.674 108.800 0.040 0.000 2.179 43 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 43 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 43 G C -0.086 174.839 174.900 0.042 0.000 0.977 43 G CA 0.155 45.280 45.100 0.042 0.000 0.641 43 G HN 0.615 nan 8.290 nan 0.000 0.533 44 K N -0.034 120.391 120.400 0.042 0.000 2.206 44 K HA 0.647 4.967 4.320 -0.001 0.000 0.264 44 K C -0.464 176.164 176.600 0.047 0.000 0.967 44 K CA -1.080 55.233 56.287 0.042 0.000 0.844 44 K CB 2.109 34.633 32.500 0.040 0.000 1.099 44 K HN 0.242 nan 8.250 nan 0.000 0.441 45 L N 3.686 124.938 121.223 0.049 0.000 2.257 45 L HA 0.362 4.702 4.340 -0.001 0.000 0.290 45 L C -1.143 175.758 176.870 0.051 0.000 1.044 45 L CA -0.457 54.415 54.840 0.054 0.000 0.810 45 L CB 1.144 43.239 42.059 0.060 0.000 1.193 45 L HN 0.305 nan 8.230 nan 0.000 0.425 46 V N 3.803 123.747 119.914 0.051 0.000 2.623 46 V HA 0.408 4.528 4.120 -0.001 0.000 0.304 46 V C 0.049 176.174 176.094 0.051 0.000 1.054 46 V CA -0.711 61.619 62.300 0.050 0.000 0.882 46 V CB 1.961 33.814 31.823 0.050 0.000 1.002 46 V HN 0.767 nan 8.190 nan 0.000 0.424 47 S N 5.384 121.116 115.700 0.053 0.000 2.533 47 S HA 0.478 4.948 4.470 -0.001 0.000 0.282 47 S C -0.062 174.565 174.600 0.045 0.000 1.304 47 S CA -0.227 58.005 58.200 0.054 0.000 1.063 47 S CB 0.146 63.383 63.200 0.062 0.000 0.881 47 S HN 0.459 nan 8.310 nan 0.000 0.493 48 L N 2.083 123.325 121.223 0.031 0.000 2.399 48 L HA 0.417 4.756 4.340 -0.001 0.000 0.265 48 L C 0.840 177.691 176.870 -0.033 0.000 1.089 48 L CA -0.613 54.237 54.840 0.016 0.000 0.802 48 L CB 1.005 43.076 42.059 0.020 0.000 1.180 48 L HN 0.508 nan 8.230 nan 0.000 0.454 49 S N 0.641 116.313 115.700 -0.046 0.000 2.416 49 S HA 0.265 4.734 4.470 -0.001 0.000 0.302 49 S C 0.995 175.424 174.600 -0.285 0.000 1.120 49 S CA -0.205 57.916 58.200 -0.133 0.000 1.067 49 S CB 0.766 63.881 63.200 -0.142 0.000 1.057 49 S HN 0.678 nan 8.310 nan 0.000 0.518 50 A N 4.511 127.096 122.820 -0.392 0.000 1.972 50 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 50 A C 2.083 179.340 177.584 -0.545 0.000 1.169 50 A CA 1.710 53.333 52.037 -0.689 0.000 0.635 50 A CB -0.688 17.467 19.000 -1.407 0.000 0.810 50 A HN 0.764 nan 8.150 nan 0.000 0.446 51 Q N 0.461 120.048 119.800 -0.355 0.000 2.084 51 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 51 Q C 1.827 177.452 176.000 -0.625 0.000 0.978 51 Q CA 2.136 57.724 55.803 -0.358 0.000 0.844 51 Q CB -0.657 27.937 28.738 -0.239 0.000 0.898 51 Q HN 0.819 nan 8.270 nan 0.000 0.426 52 N N -1.167 116.966 118.700 -0.945 0.000 2.091 52 N HA -0.196 4.543 4.740 -0.001 0.000 0.193 52 N C 1.547 176.832 175.510 -0.375 0.000 1.021 52 N CA 1.306 53.915 53.050 -0.736 0.000 0.862 52 N CB -0.086 38.165 38.487 -0.393 0.000 1.018 52 N HN 0.280 nan 8.380 nan 0.000 0.429 53 L N -0.052 120.933 121.223 -0.396 0.000 2.072 53 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 53 L C 2.363 179.071 176.870 -0.270 0.000 1.079 53 L CA 0.558 55.161 54.840 -0.395 0.000 0.752 53 L CB -0.447 41.325 42.059 -0.479 0.000 0.906 53 L HN 0.091 nan 8.230 nan 0.000 0.436 54 V N 0.120 119.841 119.914 -0.322 0.000 2.287 54 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 54 V C 1.965 178.046 176.094 -0.023 0.000 1.053 54 V CA 2.062 64.302 62.300 -0.101 0.000 1.027 54 V CB -0.437 31.292 31.823 -0.157 0.000 0.646 54 V HN 0.443 nan 8.190 nan 0.000 0.447 55 D N -1.618 118.731 120.400 -0.086 0.000 2.249 55 D HA -0.023 4.617 4.640 -0.001 0.000 0.205 55 D C 1.817 178.104 176.300 -0.022 0.000 0.962 55 D CA 1.216 55.213 54.000 -0.004 0.000 0.860 55 D CB 0.047 40.909 40.800 0.105 0.000 0.955 55 D HN 0.502 nan 8.370 nan 0.000 0.505 56 c N -0.952 117.554 118.600 -0.156 0.000 2.937 56 c HA 0.226 4.796 4.570 -0.001 0.000 0.426 56 c C 1.400 175.155 174.090 -0.559 0.000 1.321 56 c CA -0.514 55.663 56.329 -0.253 0.000 2.082 56 c CB -0.055 42.334 42.510 -0.202 0.000 2.834 56 c HN 0.103 nan 8.230 nan 0.000 0.593 57 S N 2.155 117.404 115.700 -0.752 0.000 3.869 57 S HA 0.299 4.768 4.470 -0.001 0.000 0.241 57 S C 0.775 175.309 174.600 -0.110 0.000 1.363 57 S CA 0.194 58.006 58.200 -0.646 0.000 0.894 57 S CB -0.582 62.258 63.200 -0.600 0.000 1.519 57 S HN 0.729 nan 8.310 nan 0.000 0.470 58 T N 1.574 116.147 114.554 0.031 0.000 2.292 58 T HA 0.393 4.743 4.350 -0.001 0.000 0.205 58 T C 1.141 175.870 174.700 0.048 0.000 0.863 58 T CA -0.314 61.799 62.100 0.023 0.000 1.243 58 T CB -0.431 68.445 68.868 0.014 0.000 3.036 58 T HN 0.273 nan 8.240 nan 0.000 0.446 59 E N 1.083 121.293 120.200 0.016 0.000 2.085 59 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 59 E C 2.130 178.701 176.600 -0.047 0.000 0.994 59 E CA 1.216 57.604 56.400 -0.020 0.000 0.801 59 E CB -0.343 29.343 29.700 -0.023 0.000 0.743 59 E HN 0.497 nan 8.360 nan 0.000 0.453 60 K N -0.406 119.953 120.400 -0.070 0.000 2.281 60 K HA -0.145 4.174 4.320 -0.001 0.000 0.203 60 K C 0.860 177.164 176.600 -0.494 0.000 1.046 60 K CA 1.018 57.150 56.287 -0.258 0.000 0.938 60 K CB -0.056 32.267 32.500 -0.296 0.000 0.737 60 K HN 0.309 nan 8.250 nan 0.000 0.458 61 Y N -0.502 119.784 120.300 -0.024 0.000 2.507 61 Y HA 0.176 4.726 4.550 -0.001 0.000 0.254 61 Y C 1.298 177.180 175.900 -0.029 0.000 1.171 61 Y CA 0.089 58.175 58.100 -0.023 0.000 1.238 61 Y CB 0.973 39.418 38.460 -0.025 0.000 1.148 61 Y HN 0.174 nan 8.280 nan 0.000 0.525 62 G N 0.609 109.426 108.800 0.028 0.000 2.153 62 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.252 62 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.252 62 G C -0.091 174.793 174.900 -0.027 0.000 0.994 62 G CA 0.085 45.211 45.100 0.044 0.000 0.698 62 G HN 0.305 nan 8.290 nan 0.000 0.521 63 N N -0.193 118.416 118.700 -0.152 0.000 2.472 63 N HA 0.593 5.332 4.740 -0.001 0.000 0.289 63 N C 0.592 175.922 175.510 -0.301 0.000 1.156 63 N CA -0.389 52.395 53.050 -0.444 0.000 0.940 63 N CB 1.164 39.261 38.487 -0.650 0.000 1.200 63 N HN 0.252 nan 8.380 nan 0.000 0.511 64 K N 0.335 120.519 120.400 -0.361 0.000 2.826 64 K HA 0.257 4.576 4.320 -0.001 0.000 0.206 64 K C 0.746 177.315 176.600 -0.052 0.000 1.116 64 K CA -0.313 55.872 56.287 -0.170 0.000 1.045 64 K CB 0.554 32.952 32.500 -0.169 0.000 0.758 64 K HN 0.813 nan 8.250 nan 0.000 0.465 65 G N 1.286 110.125 108.800 0.066 0.000 2.629 65 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.313 65 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.313 65 G C 1.097 176.178 174.900 0.302 0.000 1.217 65 G CA 0.560 45.814 45.100 0.256 0.000 0.994 65 G HN 0.368 nan 8.290 nan 0.000 0.549 66 c N 1.459 120.151 118.600 0.154 0.000 2.430 66 c HA 0.086 4.655 4.570 -0.001 0.000 0.288 66 c C 2.219 176.377 174.090 0.113 0.000 1.448 66 c CA 1.116 57.526 56.329 0.136 0.000 1.784 66 c CB -1.328 41.219 42.510 0.062 0.000 1.776 66 c HN 0.568 nan 8.230 nan 0.000 0.547 67 N N 0.499 119.236 118.700 0.063 0.000 2.270 67 N HA 0.289 5.028 4.740 -0.001 0.000 0.198 67 N C 0.663 176.132 175.510 -0.069 0.000 1.117 67 N CA 0.894 53.944 53.050 -0.000 0.000 0.845 67 N CB 0.497 38.965 38.487 -0.032 0.000 0.980 67 N HN 0.631 nan 8.380 nan 0.000 0.486 68 G N -1.481 107.277 108.800 -0.070 0.000 2.406 68 G HA2 0.367 4.326 3.960 -0.001 0.000 0.680 68 G HA3 0.367 4.326 3.960 -0.001 0.000 0.680 68 G C -0.564 173.699 174.900 -1.063 0.000 1.338 68 G CA -0.552 44.342 45.100 -0.343 0.000 0.941 68 G HN 0.446 nan 8.290 nan 0.000 0.633 69 G N -1.399 106.366 108.800 -1.725 0.000 2.428 69 G HA2 0.757 4.717 3.960 -0.001 0.000 0.304 69 G HA3 0.757 4.717 3.960 -0.001 0.000 0.304 69 G C -1.702 172.191 174.900 -1.679 0.000 1.303 69 G CA -0.470 43.272 45.100 -2.263 0.000 0.825 69 G HN 1.161 nan 8.290 nan 0.000 0.484 70 F N -0.214 119.310 119.950 -0.710 0.000 2.532 70 F HA 0.587 5.113 4.527 -0.001 0.000 0.321 70 F C 1.313 176.985 175.800 -0.214 0.000 1.089 70 F CA -0.948 56.857 58.000 -0.325 0.000 0.926 70 F CB 2.325 41.145 39.000 -0.300 0.000 1.168 70 F HN 0.309 nan 8.300 nan 0.000 0.459 71 M N 0.376 119.948 119.600 -0.047 0.000 2.175 71 M HA -0.106 4.374 4.480 -0.001 0.000 0.264 71 M C 2.231 178.050 176.300 -0.801 0.000 1.063 71 M CA 2.012 57.060 55.300 -0.420 0.000 1.119 71 M CB -0.806 31.585 32.600 -0.348 0.000 1.377 71 M HN 0.819 nan 8.290 nan 0.000 0.415 72 T N -2.436 111.870 114.554 -0.413 0.000 2.708 72 T HA -0.165 4.185 4.350 -0.001 0.000 0.266 72 T C 1.925 176.306 174.700 -0.531 0.000 1.037 72 T CA 1.982 63.763 62.100 -0.532 0.000 1.146 72 T CB -1.398 67.320 68.868 -0.251 0.000 0.865 72 T HN 0.543 nan 8.240 nan 0.000 0.435 73 T N 0.458 114.887 114.554 -0.207 0.000 2.904 73 T HA 0.244 4.594 4.350 -0.001 0.000 0.267 73 T C 2.316 176.978 174.700 -0.063 0.000 1.059 73 T CA 0.996 63.089 62.100 -0.010 0.000 1.137 73 T CB -0.806 68.147 68.868 0.142 0.000 0.879 73 T HN 0.519 nan 8.240 nan 0.000 0.467 74 A N 1.358 124.082 122.820 -0.160 0.000 1.883 74 A HA 0.078 4.397 4.320 -0.001 0.000 0.217 74 A C 2.005 179.517 177.584 -0.120 0.000 1.186 74 A CA 1.530 53.480 52.037 -0.145 0.000 0.624 74 A CB -1.161 17.776 19.000 -0.103 0.000 0.822 74 A HN 0.495 nan 8.150 nan 0.000 0.444 75 F N -0.271 119.595 119.950 -0.139 0.000 2.126 75 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 75 F C 2.550 178.310 175.800 -0.067 0.000 1.096 75 F CA 1.603 59.518 58.000 -0.142 0.000 1.255 75 F CB -1.124 37.708 39.000 -0.279 0.000 0.997 75 F HN 0.280 nan 8.300 nan 0.000 0.479 76 Q N -0.445 119.419 119.800 0.107 0.000 2.124 76 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 76 Q C 2.139 178.213 176.000 0.123 0.000 0.977 76 Q CA 1.608 57.553 55.803 0.237 0.000 0.850 76 Q CB -0.904 28.047 28.738 0.356 0.000 0.901 76 Q HN 0.535 nan 8.270 nan 0.000 0.429 77 Y N 0.159 120.278 120.300 -0.301 0.000 2.114 77 Y HA -0.237 4.312 4.550 -0.001 0.000 0.282 77 Y C 1.666 177.417 175.900 -0.248 0.000 1.165 77 Y CA 2.043 59.767 58.100 -0.627 0.000 1.148 77 Y CB -0.312 37.506 38.460 -1.069 0.000 0.972 77 Y HN 0.175 nan 8.280 nan 0.000 0.504 78 I N -0.163 120.206 120.570 -0.335 0.000 2.226 78 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 78 I C 2.331 178.292 176.117 -0.259 0.000 1.100 78 I CA 1.627 62.712 61.300 -0.358 0.000 1.374 78 I CB -0.468 37.508 38.000 -0.041 0.000 1.057 78 I HN 0.261 nan 8.210 nan 0.000 0.413 79 I N 0.806 121.318 120.570 -0.096 0.000 2.099 79 I HA -0.323 3.847 4.170 -0.001 0.000 0.239 79 I C 2.179 178.248 176.117 -0.079 0.000 1.066 79 I CA 1.600 62.878 61.300 -0.036 0.000 1.324 79 I CB -0.525 37.513 38.000 0.064 0.000 1.037 79 I HN 0.218 nan 8.210 nan 0.000 0.401 80 D N 0.423 120.782 120.400 -0.069 0.000 2.117 80 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 80 D C 1.852 178.060 176.300 -0.154 0.000 0.987 80 D CA 1.334 55.311 54.000 -0.039 0.000 0.829 80 D CB -0.623 40.243 40.800 0.110 0.000 0.961 80 D HN 0.257 nan 8.370 nan 0.000 0.460 81 N N 0.675 119.133 118.700 -0.404 0.000 2.512 81 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 81 N C -0.213 175.087 175.510 -0.349 0.000 1.073 81 N CA 0.383 53.117 53.050 -0.527 0.000 0.911 81 N CB 0.012 37.791 38.487 -1.180 0.000 0.964 81 N HN 0.002 nan 8.380 nan 0.000 0.447 82 K N -1.724 118.538 120.400 -0.230 0.000 3.069 82 K HA -0.158 4.162 4.320 -0.001 0.000 0.267 82 K C -0.026 176.536 176.600 -0.064 0.000 1.082 82 K CA 0.469 56.694 56.287 -0.103 0.000 0.782 82 K CB -1.908 30.571 32.500 -0.035 0.000 1.230 82 K HN 0.470 nan 8.250 nan 0.000 0.488 83 G N -0.071 108.636 108.800 -0.155 0.000 2.339 83 G HA2 0.424 4.384 3.960 -0.001 0.000 0.302 83 G HA3 0.424 4.384 3.960 -0.001 0.000 0.302 83 G C -1.883 172.989 174.900 -0.046 0.000 1.425 83 G CA -0.639 44.457 45.100 -0.007 0.000 0.899 83 G HN 0.145 nan 8.290 nan 0.000 0.619 84 I N 0.224 120.895 120.570 0.167 0.000 2.686 84 I HA 0.461 4.630 4.170 -0.001 0.000 0.295 84 I C -1.092 175.221 176.117 0.327 0.000 1.114 84 I CA -0.996 60.450 61.300 0.244 0.000 1.038 84 I CB 2.034 40.105 38.000 0.118 0.000 1.238 84 I HN 0.491 nan 8.210 nan 0.000 0.420 85 D N 4.368 125.003 120.400 0.392 0.000 2.358 85 D HA 0.198 4.838 4.640 -0.001 0.000 0.244 85 D C -0.025 176.380 176.300 0.176 0.000 1.163 85 D CA 0.070 54.243 54.000 0.288 0.000 0.945 85 D CB 1.367 42.390 40.800 0.372 0.000 1.152 85 D HN 0.563 nan 8.370 nan 0.000 0.451 86 S N -0.185 115.601 115.700 0.143 0.000 2.568 86 S HA -0.049 4.421 4.470 -0.001 0.000 0.282 86 S C 0.938 175.584 174.600 0.077 0.000 1.338 86 S CA -0.470 57.782 58.200 0.088 0.000 1.045 86 S CB 1.136 64.376 63.200 0.066 0.000 0.873 86 S HN 0.422 nan 8.310 nan 0.000 0.516 87 D N 2.755 123.187 120.400 0.054 0.000 2.133 87 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 87 D C 2.050 178.386 176.300 0.060 0.000 0.997 87 D CA 1.944 55.978 54.000 0.057 0.000 0.840 87 D CB -0.486 40.349 40.800 0.059 0.000 0.947 87 D HN 0.751 nan 8.370 nan 0.000 0.452 88 A N -0.094 122.747 122.820 0.034 0.000 1.908 88 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 88 A C 2.325 179.874 177.584 -0.060 0.000 1.181 88 A CA 2.486 54.524 52.037 0.002 0.000 0.627 88 A CB -0.927 18.072 19.000 -0.003 0.000 0.818 88 A HN 0.403 nan 8.150 nan 0.000 0.445 89 S N -3.444 112.190 115.700 -0.109 0.000 2.461 89 S HA 0.025 4.494 4.470 -0.001 0.000 0.228 89 S C 0.453 174.943 174.600 -0.184 0.000 1.005 89 S CA 0.828 58.820 58.200 -0.346 0.000 0.942 89 S CB -0.147 62.730 63.200 -0.539 0.000 0.776 89 S HN 0.568 nan 8.310 nan 0.000 0.514 90 Y N 2.632 122.859 120.300 -0.121 0.000 2.516 90 Y HA 0.475 5.024 4.550 -0.001 0.000 0.329 90 Y C -3.038 172.862 175.900 -0.001 0.000 1.095 90 Y CA -3.485 54.589 58.100 -0.043 0.000 1.213 90 Y CB 0.837 39.307 38.460 0.016 0.000 1.109 90 Y HN 0.107 nan 8.280 nan 0.000 0.630 91 P HA 0.059 nan 4.420 nan 0.000 0.272 91 P C -0.868 176.548 177.300 0.192 0.000 1.240 91 P CA 0.020 63.220 63.100 0.167 0.000 0.791 91 P CB 1.246 33.013 31.700 0.112 0.000 0.978 92 Y N 1.721 122.057 120.300 0.060 0.000 2.336 92 Y HA 0.192 4.741 4.550 -0.001 0.000 0.335 92 Y C 1.102 177.043 175.900 0.068 0.000 1.046 92 Y CA 0.252 58.378 58.100 0.043 0.000 1.198 92 Y CB 0.834 39.356 38.460 0.104 0.000 1.182 92 Y HN 0.176 nan 8.280 nan 0.000 0.502 93 K N 4.650 124.744 120.400 -0.510 0.000 2.402 93 K HA 0.318 4.637 4.320 -0.001 0.000 0.204 93 K C 0.419 176.704 176.600 -0.525 0.000 1.056 93 K CA 0.434 56.507 56.287 -0.357 0.000 1.069 93 K CB 0.448 32.850 32.500 -0.162 0.000 0.888 93 K HN 0.806 nan 8.250 nan 0.000 0.546 94 A N 2.417 124.545 122.820 -1.154 0.000 2.745 94 A HA -0.215 4.105 4.320 -0.001 0.000 0.296 94 A C 0.249 177.666 177.584 -0.279 0.000 1.500 94 A CA 1.662 53.292 52.037 -0.678 0.000 0.766 94 A CB -2.138 16.710 19.000 -0.253 0.000 1.030 94 A HN 0.553 nan 8.150 nan 0.000 0.489 95 M N -2.581 116.864 119.600 -0.259 0.000 2.643 95 M HA 0.588 5.067 4.480 -0.001 0.000 0.276 95 M C -1.597 174.651 176.300 -0.087 0.000 1.200 95 M CA -0.970 54.259 55.300 -0.118 0.000 0.863 95 M CB 1.055 33.603 32.600 -0.087 0.000 1.711 95 M HN 0.070 nan 8.290 nan 0.000 0.492 96 D N 2.774 123.152 120.400 -0.037 0.000 2.390 96 D HA 0.317 4.957 4.640 -0.001 0.000 0.249 96 D C -0.639 175.657 176.300 -0.005 0.000 1.144 96 D CA 0.408 54.401 54.000 -0.012 0.000 0.880 96 D CB 1.122 41.924 40.800 0.004 0.000 1.182 96 D HN 0.547 nan 8.370 nan 0.000 0.451 97 Q N 0.527 120.336 119.800 0.016 0.000 2.587 97 Q HA 0.323 4.662 4.340 -0.001 0.000 0.293 97 Q C -0.330 175.703 176.000 0.056 0.000 1.083 97 Q CA -1.021 54.804 55.803 0.036 0.000 0.792 97 Q CB 2.310 31.085 28.738 0.061 0.000 1.484 97 Q HN 0.223 nan 8.270 nan 0.000 0.446 98 K N 0.484 120.918 120.400 0.056 0.000 2.355 98 K HA 0.101 4.420 4.320 -0.001 0.000 0.270 98 K C -0.423 176.244 176.600 0.111 0.000 1.003 98 K CA -0.284 56.041 56.287 0.064 0.000 0.957 98 K CB 0.713 33.239 32.500 0.044 0.000 0.939 98 K HN 0.664 nan 8.250 nan 0.000 0.482 99 c N 4.344 123.018 118.600 0.123 0.000 2.638 99 c HA 0.064 4.633 4.570 -0.001 0.000 0.410 99 c C 0.451 174.652 174.090 0.185 0.000 1.404 99 c CA 0.105 56.551 56.329 0.195 0.000 1.651 99 c CB -0.928 41.685 42.510 0.171 0.000 2.495 99 c HN 0.890 nan 8.230 nan 0.000 0.606 100 Q N 3.585 123.518 119.800 0.222 0.000 2.141 100 Q HA 0.139 4.478 4.340 -0.001 0.000 0.248 100 Q C -0.608 175.400 176.000 0.012 0.000 0.834 100 Q CA -0.332 55.452 55.803 -0.033 0.000 1.096 100 Q CB 0.391 28.927 28.738 -0.337 0.000 1.189 100 Q HN 0.894 nan 8.270 nan 0.000 0.471 101 Y N 1.830 122.281 120.300 0.251 0.000 2.712 101 Y HA -0.016 4.533 4.550 -0.001 0.000 0.333 101 Y C -0.297 175.691 175.900 0.145 0.000 1.225 101 Y CA 0.593 58.874 58.100 0.302 0.000 1.499 101 Y CB 0.480 39.128 38.460 0.312 0.000 1.288 101 Y HN 0.018 nan 8.280 nan 0.000 0.575 102 D N 3.113 123.103 120.400 -0.684 0.000 2.896 102 D HA 0.130 4.770 4.640 -0.001 0.000 0.241 102 D C 0.386 176.116 176.300 -0.950 0.000 1.188 102 D CA 0.062 53.675 54.000 -0.646 0.000 0.879 102 D CB 1.973 42.548 40.800 -0.374 0.000 1.553 102 D HN 0.643 nan 8.370 nan 0.000 0.515 103 S N 3.147 118.470 115.700 -0.629 0.000 2.442 103 S HA -0.217 4.252 4.470 -0.001 0.000 0.236 103 S C 1.566 176.025 174.600 -0.235 0.000 1.007 103 S CA 0.890 58.911 58.200 -0.297 0.000 0.965 103 S CB -0.270 62.921 63.200 -0.015 0.000 0.773 103 S HN 0.656 nan 8.310 nan 0.000 0.504 104 K N -0.012 120.173 120.400 -0.359 0.000 2.365 104 K HA -0.057 4.263 4.320 -0.001 0.000 0.199 104 K C 0.493 176.896 176.600 -0.329 0.000 1.045 104 K CA 0.876 56.940 56.287 -0.371 0.000 0.962 104 K CB -0.367 31.832 32.500 -0.500 0.000 0.759 104 K HN 0.464 nan 8.250 nan 0.000 0.469 105 Y N 1.614 121.842 120.300 -0.121 0.000 2.555 105 Y HA 0.284 4.833 4.550 -0.001 0.000 0.259 105 Y C 0.275 176.164 175.900 -0.019 0.000 1.179 105 Y CA -1.300 56.763 58.100 -0.063 0.000 1.230 105 Y CB -0.106 38.318 38.460 -0.061 0.000 1.146 105 Y HN -0.019 nan 8.280 nan 0.000 0.526 106 R N 1.138 121.691 120.500 0.089 0.000 2.538 106 R HA 0.206 4.546 4.340 -0.001 0.000 0.282 106 R C 0.738 177.116 176.300 0.129 0.000 1.009 106 R CA 0.833 57.019 56.100 0.142 0.000 1.063 106 R CB 0.564 30.943 30.300 0.133 0.000 0.945 106 R HN 0.328 nan 8.270 nan 0.000 0.414 107 A N 3.344 126.244 122.820 0.134 0.000 2.287 107 A HA 0.423 4.742 4.320 -0.001 0.000 0.214 107 A C -0.128 177.506 177.584 0.083 0.000 1.228 107 A CA 0.628 52.725 52.037 0.099 0.000 0.939 107 A CB 0.645 19.702 19.000 0.095 0.000 0.992 107 A HN 0.754 nan 8.150 nan 0.000 0.502 108 A N -0.933 121.942 122.820 0.091 0.000 2.610 108 A HA 0.704 5.023 4.320 -0.001 0.000 0.291 108 A C -0.277 177.343 177.584 0.061 0.000 1.086 108 A CA 0.202 52.279 52.037 0.066 0.000 0.677 108 A CB 0.486 19.520 19.000 0.057 0.000 1.278 108 A HN 0.761 nan 8.150 nan 0.000 0.414 109 T N -2.585 111.992 114.554 0.038 0.000 2.888 109 T HA 0.716 5.065 4.350 -0.001 0.000 0.288 109 T C -0.589 174.117 174.700 0.010 0.000 1.063 109 T CA -0.624 61.487 62.100 0.019 0.000 1.010 109 T CB 1.253 70.130 68.868 0.015 0.000 1.214 109 T HN 1.896 nan 8.240 nan 0.000 0.533 110 C N 1.355 120.655 119.300 -0.000 0.000 2.535 110 C HA 0.738 5.198 4.460 -0.001 0.000 0.319 110 C C 1.421 176.412 174.990 0.003 0.000 1.171 110 C CA 0.203 59.221 59.018 0.002 0.000 1.394 110 C CB 0.846 28.603 27.740 0.029 0.000 1.990 110 C HN 1.136 nan 8.230 nan 0.000 0.466 111 S N 3.051 118.749 115.700 -0.004 0.000 2.497 111 S HA 0.277 4.746 4.470 -0.001 0.000 0.218 111 S C 0.139 174.734 174.600 -0.008 0.000 1.023 111 S CA 0.035 58.232 58.200 -0.005 0.000 0.913 111 S CB -0.085 63.109 63.200 -0.011 0.000 0.800 111 S HN 0.973 nan 8.310 nan 0.000 0.505 112 K N -0.593 119.799 120.400 -0.013 0.000 2.711 112 K HA 0.460 4.779 4.320 -0.001 0.000 0.294 112 K C -1.934 174.637 176.600 -0.047 0.000 1.037 112 K CA -1.114 55.141 56.287 -0.055 0.000 0.858 112 K CB 0.576 33.004 32.500 -0.119 0.000 1.521 112 K HN 0.258 nan 8.250 nan 0.000 0.386 113 Y N -1.988 118.209 120.300 -0.171 0.000 2.588 113 Y HA 0.725 5.275 4.550 -0.001 0.000 0.343 113 Y C -1.429 174.295 175.900 -0.292 0.000 1.065 113 Y CA -0.920 56.999 58.100 -0.302 0.000 1.038 113 Y CB 2.342 40.684 38.460 -0.197 0.000 1.297 113 Y HN 0.559 nan 8.280 nan 0.000 0.467 114 T N 2.090 116.404 114.554 -0.400 0.000 2.841 114 T HA 0.340 4.690 4.350 -0.001 0.000 0.285 114 T C -1.162 173.445 174.700 -0.156 0.000 0.991 114 T CA -0.832 61.019 62.100 -0.415 0.000 0.966 114 T CB 1.218 69.665 68.868 -0.702 0.000 0.962 114 T HN 0.646 nan 8.240 nan 0.000 0.438 115 E N 2.598 122.801 120.200 0.005 0.000 2.146 115 E HA 0.365 4.714 4.350 -0.001 0.000 0.282 115 E C -0.563 176.088 176.600 0.084 0.000 0.989 115 E CA -0.850 55.621 56.400 0.118 0.000 0.799 115 E CB 0.963 30.769 29.700 0.177 0.000 1.088 115 E HN 0.248 nan 8.360 nan 0.000 0.397 116 L N 4.885 126.171 121.223 0.105 0.000 2.436 116 L HA 0.223 4.562 4.340 -0.001 0.000 0.265 116 L C -1.842 175.067 176.870 0.065 0.000 1.168 116 L CA -1.758 53.133 54.840 0.086 0.000 0.815 116 L CB -0.542 41.566 42.059 0.082 0.000 1.109 116 L HN 0.418 nan 8.230 nan 0.000 0.462 117 P HA -0.044 nan 4.420 nan 0.000 0.269 117 P C -0.928 176.383 177.300 0.019 0.000 1.209 117 P CA -0.252 62.882 63.100 0.056 0.000 0.776 117 P CB 0.175 31.905 31.700 0.050 0.000 0.876 118 Y N 1.775 122.028 120.300 -0.078 0.000 2.632 118 Y HA 0.276 4.825 4.550 -0.001 0.000 0.329 118 Y C 1.651 177.468 175.900 -0.138 0.000 1.174 118 Y CA 1.679 59.670 58.100 -0.181 0.000 1.469 118 Y CB -0.331 38.010 38.460 -0.198 0.000 1.242 118 Y HN 0.844 nan 8.280 nan 0.000 0.540 119 G N 4.614 112.879 108.800 -0.892 0.000 2.189 119 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.267 119 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.267 119 G C 0.017 174.785 174.900 -0.220 0.000 0.975 119 G CA 0.040 44.772 45.100 -0.613 0.000 0.644 119 G HN 0.541 nan 8.290 nan 0.000 0.537 120 R N 0.927 121.343 120.500 -0.140 0.000 2.296 120 R HA 0.379 4.719 4.340 -0.001 0.000 0.327 120 R C 1.196 177.493 176.300 -0.004 0.000 1.137 120 R CA -0.455 55.622 56.100 -0.038 0.000 1.020 120 R CB 0.328 30.624 30.300 -0.007 0.000 1.110 120 R HN 0.594 nan 8.270 nan 0.000 0.499 121 E N 1.217 121.450 120.200 0.056 0.000 2.204 121 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 121 E C 0.780 177.509 176.600 0.214 0.000 0.989 121 E CA 1.337 57.858 56.400 0.202 0.000 0.824 121 E CB 0.330 30.212 29.700 0.303 0.000 0.756 121 E HN 0.556 nan 8.360 nan 0.000 0.477 122 D N 0.644 121.103 120.400 0.098 0.000 2.117 122 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 122 D C 2.001 178.341 176.300 0.067 0.000 0.982 122 D CA 0.792 54.826 54.000 0.057 0.000 0.828 122 D CB -0.551 40.264 40.800 0.025 0.000 0.967 122 D HN 0.070 nan 8.370 nan 0.000 0.464 123 V N 0.648 120.598 119.914 0.060 0.000 2.427 123 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 123 V C 2.602 178.741 176.094 0.075 0.000 1.051 123 V CA 1.114 63.450 62.300 0.060 0.000 1.048 123 V CB -0.620 31.232 31.823 0.048 0.000 0.666 123 V HN 0.133 nan 8.190 nan 0.000 0.456 124 L N 0.616 121.876 121.223 0.062 0.000 2.046 124 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 124 L C 2.423 179.404 176.870 0.186 0.000 1.077 124 L CA 2.181 57.034 54.840 0.022 0.000 0.747 124 L CB -0.791 41.140 42.059 -0.214 0.000 0.896 124 L HN 0.263 nan 8.230 nan 0.000 0.432 125 K N -0.476 120.128 120.400 0.339 0.000 2.063 125 K HA -0.280 4.040 4.320 -0.001 0.000 0.208 125 K C 2.152 178.862 176.600 0.184 0.000 1.048 125 K CA 1.910 58.334 56.287 0.229 0.000 0.928 125 K CB -0.193 32.221 32.500 -0.143 0.000 0.713 125 K HN 0.571 nan 8.250 nan 0.000 0.442 126 E N -0.150 120.124 120.200 0.124 0.000 2.077 126 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 126 E C 1.741 178.414 176.600 0.121 0.000 0.989 126 E CA 1.152 57.620 56.400 0.114 0.000 0.800 126 E CB -0.139 29.606 29.700 0.076 0.000 0.746 126 E HN 0.418 nan 8.360 nan 0.000 0.452 127 A N 0.425 123.300 122.820 0.092 0.000 1.898 127 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 127 A C 2.406 180.010 177.584 0.034 0.000 1.181 127 A CA 1.369 53.398 52.037 -0.012 0.000 0.620 127 A CB -0.610 18.367 19.000 -0.039 0.000 0.819 127 A HN 0.229 nan 8.150 nan 0.000 0.442 128 V N -0.093 119.944 119.914 0.203 0.000 2.343 128 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 128 V C 3.032 179.461 176.094 0.559 0.000 1.051 128 V CA 1.930 64.458 62.300 0.380 0.000 1.036 128 V CB -1.206 30.971 31.823 0.590 0.000 0.654 128 V HN 0.609 nan 8.190 nan 0.000 0.451 129 A N 0.229 123.333 122.820 0.474 0.000 1.898 129 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 129 A C 2.022 179.786 177.584 0.300 0.000 1.181 129 A CA 2.056 54.309 52.037 0.359 0.000 0.620 129 A CB -0.411 18.779 19.000 0.318 0.000 0.819 129 A HN 0.596 nan 8.150 nan 0.000 0.442 130 N N -1.432 117.406 118.700 0.230 0.000 2.414 130 N HA 0.057 4.797 4.740 -0.001 0.000 0.177 130 N C 1.357 176.939 175.510 0.120 0.000 1.062 130 N CA 0.644 53.788 53.050 0.157 0.000 0.890 130 N CB 0.169 38.706 38.487 0.084 0.000 1.070 130 N HN 0.286 nan 8.380 nan 0.000 0.454 131 K N -0.098 120.299 120.400 -0.005 0.000 2.286 131 K HA 0.370 4.690 4.320 -0.001 0.000 0.203 131 K C 1.062 177.452 176.600 -0.350 0.000 1.078 131 K CA 0.555 56.694 56.287 -0.248 0.000 0.957 131 K CB 0.725 32.797 32.500 -0.713 0.000 1.018 131 K HN 0.194 nan 8.250 nan 0.000 0.484 132 G N 1.002 109.526 108.800 -0.459 0.000 2.362 132 G HA2 0.051 4.011 3.960 -0.001 0.000 0.288 132 G HA3 0.051 4.011 3.960 -0.001 0.000 0.288 132 G C -3.155 171.252 174.900 -0.822 0.000 1.305 132 G CA -1.131 43.289 45.100 -1.133 0.000 0.910 132 G HN -0.236 nan 8.290 nan 0.000 0.518 133 P HA 0.379 nan 4.420 nan 0.000 0.265 133 P C -0.290 176.913 177.300 -0.163 0.000 1.187 133 P CA -0.090 62.792 63.100 -0.364 0.000 0.766 133 P CB 1.030 32.574 31.700 -0.260 0.000 0.820 134 V N 3.188 123.081 119.914 -0.036 0.000 2.540 134 V HA 0.230 4.349 4.120 -0.001 0.000 0.302 134 V C 0.194 176.325 176.094 0.061 0.000 1.035 134 V CA -0.483 61.843 62.300 0.043 0.000 0.873 134 V CB 1.900 33.745 31.823 0.037 0.000 0.992 134 V HN 0.429 nan 8.190 nan 0.000 0.428 135 S N 3.640 119.422 115.700 0.137 0.000 2.531 135 S HA 0.562 5.031 4.470 -0.001 0.000 0.279 135 S C -0.093 174.552 174.600 0.074 0.000 1.305 135 S CA -0.390 57.883 58.200 0.120 0.000 1.058 135 S CB 1.038 64.374 63.200 0.227 0.000 0.899 135 S HN 0.891 nan 8.310 nan 0.000 0.493 136 V N 0.382 120.303 119.914 0.011 0.000 3.159 136 V HA 1.021 5.141 4.120 -0.001 0.000 0.308 136 V C 0.033 176.120 176.094 -0.013 0.000 1.190 136 V CA -1.067 61.230 62.300 -0.005 0.000 1.037 136 V CB 1.634 33.405 31.823 -0.087 0.000 1.060 136 V HN 0.822 nan 8.190 nan 0.000 0.437 137 G N 0.254 109.074 108.800 0.033 0.000 2.388 137 G HA2 0.753 4.712 3.960 -0.001 0.000 0.330 137 G HA3 0.753 4.712 3.960 -0.001 0.000 0.330 137 G C -0.617 174.286 174.900 0.004 0.000 1.142 137 G CA -0.253 44.862 45.100 0.026 0.000 0.908 137 G HN 1.857 nan 8.290 nan 0.000 0.473 138 V N -0.769 119.124 119.914 -0.035 0.000 3.074 138 V HA 0.688 4.807 4.120 -0.001 0.000 0.314 138 V C -0.862 175.200 176.094 -0.052 0.000 1.117 138 V CA -1.304 60.973 62.300 -0.038 0.000 1.014 138 V CB 2.193 33.985 31.823 -0.050 0.000 1.057 138 V HN 0.560 nan 8.190 nan 0.000 0.438 139 D N 2.261 122.642 120.400 -0.031 0.000 2.352 139 D HA 0.577 5.216 4.640 -0.001 0.000 0.245 139 D C 0.543 176.785 176.300 -0.096 0.000 1.224 139 D CA 0.447 54.443 54.000 -0.007 0.000 0.879 139 D CB 1.220 42.072 40.800 0.086 0.000 1.057 139 D HN 0.987 nan 8.370 nan 0.000 0.491 140 A N 4.746 127.387 122.820 -0.298 0.000 2.535 140 A HA 0.155 4.474 4.320 -0.001 0.000 0.273 140 A C 1.183 178.648 177.584 -0.198 0.000 1.267 140 A CA -0.381 51.217 52.037 -0.732 0.000 0.940 140 A CB 0.117 18.208 19.000 -1.514 0.000 1.101 140 A HN 0.502 nan 8.150 nan 0.000 0.521 141 R N 1.591 122.042 120.500 -0.082 0.000 3.732 141 R HA 0.165 4.504 4.340 -0.001 0.000 0.258 141 R C -0.877 175.203 176.300 -0.367 0.000 1.661 141 R CA 0.177 56.202 56.100 -0.125 0.000 1.424 141 R CB -0.336 29.838 30.300 -0.210 0.000 1.308 141 R HN 0.521 nan 8.270 nan 0.000 0.634 142 H N -1.207 118.054 119.070 0.319 0.000 2.771 142 H HA 0.151 4.706 4.556 -0.001 0.000 0.361 142 H C -1.994 173.622 175.328 0.479 0.000 1.108 142 H CA -2.178 54.064 56.048 0.324 0.000 1.201 142 H CB 2.283 32.223 29.762 0.297 0.000 1.681 142 H HN -0.145 nan 8.280 nan 0.000 0.534 143 P HA -0.203 nan 4.420 nan 0.000 0.217 143 P C 1.588 179.199 177.300 0.518 0.000 1.148 143 P CA 1.817 65.149 63.100 0.387 0.000 0.828 143 P CB 0.215 32.037 31.700 0.203 0.000 0.783 144 S N -1.623 114.387 115.700 0.518 0.000 2.400 144 S HA -0.207 4.262 4.470 -0.001 0.000 0.232 144 S C 1.889 176.871 174.600 0.637 0.000 1.025 144 S CA 0.796 59.327 58.200 0.551 0.000 0.993 144 S CB -1.748 61.781 63.200 0.548 0.000 0.808 144 S HN 0.063 nan 8.310 nan 0.000 0.478 145 F N 1.631 121.862 119.950 0.470 0.000 2.113 145 F HA 0.083 4.609 4.527 -0.001 0.000 0.297 145 F C 1.760 177.774 175.800 0.357 0.000 1.103 145 F CA 1.172 59.241 58.000 0.114 0.000 1.248 145 F CB -0.398 38.605 39.000 0.005 0.000 0.999 145 F HN 0.149 nan 8.300 nan 0.000 0.475 146 F N 0.246 120.552 119.950 0.592 0.000 2.216 146 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 146 F C 2.009 178.040 175.800 0.384 0.000 1.085 146 F CA 1.200 59.518 58.000 0.530 0.000 1.326 146 F CB -0.685 38.490 39.000 0.293 0.000 1.027 146 F HN -0.065 nan 8.300 nan 0.000 0.497 147 L N -1.578 119.932 121.223 0.480 0.000 2.592 147 L HA -0.017 4.322 4.340 -0.001 0.000 0.227 147 L C 0.208 177.188 176.870 0.184 0.000 1.127 147 L CA -0.314 54.700 54.840 0.290 0.000 0.884 147 L CB -0.585 41.625 42.059 0.252 0.000 1.065 147 L HN 0.056 nan 8.230 nan 0.000 0.457 148 Y N 1.369 121.686 120.300 0.027 0.000 2.717 148 Y HA -0.112 4.438 4.550 -0.001 0.000 0.330 148 Y C 1.265 177.007 175.900 -0.264 0.000 1.217 148 Y CA 0.510 58.528 58.100 -0.136 0.000 1.506 148 Y CB 0.365 38.600 38.460 -0.375 0.000 1.268 148 Y HN -0.011 nan 8.280 nan 0.000 0.561 149 R N 2.547 122.515 120.500 -0.887 0.000 2.215 149 R HA 0.212 4.551 4.340 -0.001 0.000 0.190 149 R C -0.270 175.433 176.300 -0.995 0.000 0.968 149 R CA 0.953 56.607 56.100 -0.744 0.000 1.122 149 R CB -0.222 29.866 30.300 -0.353 0.000 1.151 149 R HN 0.698 nan 8.270 nan 0.000 0.582 150 S N -1.622 113.438 115.700 -1.067 0.000 2.587 150 S HA 0.640 5.109 4.470 -0.001 0.000 0.269 150 S C 0.064 174.513 174.600 -0.251 0.000 1.154 150 S CA -0.038 57.814 58.200 -0.581 0.000 0.824 150 S CB 2.058 65.092 63.200 -0.277 0.000 1.118 150 S HN 0.584 nan 8.310 nan 0.000 0.462 151 G N -0.281 108.510 108.800 -0.015 0.000 2.660 151 G HA2 0.001 3.960 3.960 -0.001 0.000 0.215 151 G HA3 0.001 3.960 3.960 -0.001 0.000 0.215 151 G C -0.854 174.186 174.900 0.234 0.000 1.345 151 G CA -0.438 44.712 45.100 0.084 0.000 0.877 151 G HN 1.768 nan 8.290 nan 0.000 0.549 152 V N 1.091 121.117 119.914 0.187 0.000 2.368 152 V HA 0.416 4.535 4.120 -0.001 0.000 0.266 152 V C 0.269 176.547 176.094 0.306 0.000 1.045 152 V CA -0.270 62.159 62.300 0.216 0.000 0.899 152 V CB 0.898 32.828 31.823 0.179 0.000 1.006 152 V HN 0.811 nan 8.190 nan 0.000 0.470 153 Y N 6.633 127.044 120.300 0.185 0.000 2.496 153 Y HA 0.375 4.924 4.550 -0.001 0.000 0.334 153 Y C -0.712 175.344 175.900 0.260 0.000 1.080 153 Y CA -0.332 57.881 58.100 0.188 0.000 1.355 153 Y CB 0.257 38.680 38.460 -0.061 0.000 1.193 153 Y HN 0.633 nan 8.280 nan 0.000 0.523 154 Y N 5.619 125.704 120.300 -0.358 0.000 2.396 154 Y HA 0.432 4.981 4.550 -0.001 0.000 0.332 154 Y C -1.658 174.010 175.900 -0.386 0.000 1.034 154 Y CA -0.951 56.915 58.100 -0.390 0.000 1.057 154 Y CB 1.296 39.568 38.460 -0.315 0.000 1.220 154 Y HN 0.648 nan 8.280 nan 0.000 0.440 155 E N 8.318 128.142 120.200 -0.626 0.000 2.255 155 E HA 0.485 4.835 4.350 -0.001 0.000 0.256 155 E C -2.674 173.712 176.600 -0.356 0.000 0.887 155 E CA -2.748 53.408 56.400 -0.407 0.000 0.782 155 E CB 2.009 31.464 29.700 -0.409 0.000 1.214 155 E HN 0.362 nan 8.360 nan 0.000 0.417 156 P HA -0.082 nan 4.420 nan 0.000 0.219 156 P C 0.491 177.740 177.300 -0.085 0.000 1.146 156 P CA 0.981 64.058 63.100 -0.037 0.000 0.808 156 P CB 0.387 32.140 31.700 0.088 0.000 0.779 157 S N -2.129 113.480 115.700 -0.151 0.000 2.593 157 S HA 0.010 4.479 4.470 -0.001 0.000 0.217 157 S C 0.957 175.323 174.600 -0.391 0.000 0.966 157 S CA -0.141 57.957 58.200 -0.171 0.000 0.914 157 S CB -0.960 62.197 63.200 -0.071 0.000 0.776 157 S HN 0.205 nan 8.310 nan 0.000 0.523 158 c N 3.500 121.798 118.600 -0.504 0.000 2.679 158 c HA 0.404 4.973 4.570 -0.001 0.000 0.417 158 c C 1.370 175.333 174.090 -0.213 0.000 1.302 158 c CA 0.033 56.072 56.329 -0.484 0.000 1.973 158 c CB -0.238 41.889 42.510 -0.639 0.000 2.715 158 c HN 0.643 nan 8.230 nan 0.000 0.628 159 T N 1.794 116.317 114.554 -0.052 0.000 2.858 159 T HA 0.399 4.748 4.350 -0.001 0.000 0.285 159 T C -0.008 174.697 174.700 0.008 0.000 1.052 159 T CA -0.527 61.577 62.100 0.008 0.000 1.009 159 T CB 1.296 70.214 68.868 0.085 0.000 1.241 159 T HN 0.484 nan 8.240 nan 0.000 0.542 160 Q N 0.129 119.958 119.800 0.049 0.000 2.365 160 Q HA 0.291 4.630 4.340 -0.001 0.000 0.203 160 Q C -0.301 175.779 176.000 0.133 0.000 0.929 160 Q CA 0.137 55.987 55.803 0.078 0.000 0.948 160 Q CB -0.448 28.365 28.738 0.126 0.000 1.043 160 Q HN 0.635 nan 8.270 nan 0.000 0.505 161 N N 0.522 119.293 118.700 0.118 0.000 2.448 161 N HA 0.158 4.897 4.740 -0.001 0.000 0.250 161 N C -0.680 174.900 175.510 0.116 0.000 1.136 161 N CA -0.348 52.780 53.050 0.130 0.000 0.953 161 N CB 0.868 39.413 38.487 0.097 0.000 1.251 161 N HN 0.021 nan 8.380 nan 0.000 0.502 162 V N 0.563 120.572 119.914 0.159 0.000 2.732 162 V HA 0.418 4.538 4.120 -0.001 0.000 0.297 162 V C 0.526 176.668 176.094 0.080 0.000 1.060 162 V CA -0.424 61.949 62.300 0.121 0.000 1.038 162 V CB 1.518 33.452 31.823 0.185 0.000 1.003 162 V HN 0.803 nan 8.190 nan 0.000 0.481 163 N N -0.058 118.666 118.700 0.040 0.000 1.986 163 N HA 0.175 4.914 4.740 -0.001 0.000 0.227 163 N C -0.312 175.230 175.510 0.054 0.000 1.387 163 N CA -0.165 52.901 53.050 0.027 0.000 0.810 163 N CB -0.035 38.461 38.487 0.014 0.000 1.140 163 N HN 0.914 nan 8.380 nan 0.000 0.504 164 H N 0.122 119.124 119.070 -0.114 0.000 2.924 164 H HA 0.669 5.225 4.556 -0.001 0.000 0.333 164 H C -0.528 174.712 175.328 -0.147 0.000 0.979 164 H CA -0.748 55.200 56.048 -0.166 0.000 1.326 164 H CB 1.273 30.829 29.762 -0.344 0.000 1.600 164 H HN 0.238 nan 8.280 nan 0.000 0.520 165 G N 3.789 112.312 108.800 -0.460 0.000 2.370 165 G HA2 0.514 4.473 3.960 -0.001 0.000 0.272 165 G HA3 0.514 4.473 3.960 -0.001 0.000 0.272 165 G C -0.493 174.093 174.900 -0.523 0.000 1.208 165 G CA 0.199 45.098 45.100 -0.334 0.000 0.856 165 G HN 0.704 nan 8.290 nan 0.000 0.500 166 V N 0.492 120.212 119.914 -0.322 0.000 3.105 166 V HA 0.851 4.970 4.120 -0.001 0.000 0.311 166 V C -1.066 174.956 176.094 -0.119 0.000 1.287 166 V CA -1.385 60.753 62.300 -0.270 0.000 1.066 166 V CB 1.737 33.417 31.823 -0.239 0.000 1.105 166 V HN 0.699 nan 8.190 nan 0.000 0.462 167 L N 0.827 122.008 121.223 -0.070 0.000 2.381 167 L HA 0.761 5.101 4.340 -0.001 0.000 0.274 167 L C -0.651 176.253 176.870 0.057 0.000 0.988 167 L CA -0.360 54.479 54.840 -0.001 0.000 0.824 167 L CB 1.822 43.887 42.059 0.010 0.000 1.263 167 L HN 0.639 nan 8.230 nan 0.000 0.410 168 V N 6.032 125.984 119.914 0.064 0.000 2.427 168 V HA 0.172 4.291 4.120 -0.001 0.000 0.268 168 V C 0.857 177.076 176.094 0.209 0.000 1.046 168 V CA 0.233 62.624 62.300 0.152 0.000 0.970 168 V CB 1.146 33.008 31.823 0.066 0.000 1.001 168 V HN 0.690 nan 8.190 nan 0.000 0.476 169 V N 2.054 122.154 119.914 0.308 0.000 3.380 169 V HA 0.847 4.967 4.120 -0.001 0.000 0.307 169 V C 0.566 176.952 176.094 0.487 0.000 1.434 169 V CA 0.624 63.138 62.300 0.356 0.000 1.075 169 V CB -0.088 31.942 31.823 0.344 0.000 0.954 169 V HN 1.010 nan 8.190 nan 0.000 0.444 170 G N 0.034 109.107 108.800 0.455 0.000 2.317 170 G HA2 0.534 4.493 3.960 -0.001 0.000 0.293 170 G HA3 0.534 4.493 3.960 -0.001 0.000 0.293 170 G C -1.613 173.530 174.900 0.405 0.000 1.287 170 G CA -0.047 45.239 45.100 0.311 0.000 0.850 170 G HN 1.159 nan 8.290 nan 0.000 0.515 171 Y N -2.468 117.918 120.300 0.143 0.000 2.713 171 Y HA 0.888 5.437 4.550 -0.001 0.000 0.335 171 Y C 0.225 175.856 175.900 -0.447 0.000 1.222 171 Y CA -0.606 57.403 58.100 -0.151 0.000 1.061 171 Y CB 1.097 39.371 38.460 -0.310 0.000 1.314 171 Y HN 1.967 nan 8.280 nan 0.000 0.453 172 G N 0.035 108.362 108.800 -0.788 0.000 2.435 172 G HA2 0.410 4.370 3.960 -0.001 0.000 0.296 172 G HA3 0.410 4.370 3.960 -0.001 0.000 0.296 172 G C -2.407 171.958 174.900 -0.892 0.000 1.240 172 G CA -0.512 44.137 45.100 -0.750 0.000 0.872 172 G HN 0.769 nan 8.290 nan 0.000 0.480 173 D N -0.340 119.823 120.400 -0.395 0.000 2.863 173 D HA 0.503 5.142 4.640 -0.001 0.000 0.245 173 D C -1.420 174.982 176.300 0.170 0.000 1.211 173 D CA -0.391 53.552 54.000 -0.096 0.000 0.888 173 D CB 2.136 42.888 40.800 -0.081 0.000 1.483 173 D HN 0.402 nan 8.370 nan 0.000 0.533 174 L N 4.457 125.849 121.223 0.281 0.000 2.295 174 L HA 0.421 4.761 4.340 -0.001 0.000 0.281 174 L C -0.444 176.482 176.870 0.094 0.000 1.018 174 L CA -0.337 54.620 54.840 0.195 0.000 0.841 174 L CB 0.129 42.292 42.059 0.173 0.000 1.218 174 L HN 0.356 nan 8.230 nan 0.000 0.424 175 N N 4.460 123.193 118.700 0.055 0.000 2.705 175 N HA -0.218 4.522 4.740 -0.001 0.000 0.255 175 N C 1.030 176.548 175.510 0.014 0.000 1.008 175 N CA 1.274 54.338 53.050 0.025 0.000 0.742 175 N CB -1.256 37.242 38.487 0.018 0.000 0.906 175 N HN 1.178 nan 8.380 nan 0.000 0.541 176 G N -1.312 107.493 108.800 0.008 0.000 2.162 176 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.260 176 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.260 176 G C -0.012 174.879 174.900 -0.014 0.000 0.976 176 G CA 0.743 45.836 45.100 -0.012 0.000 0.655 176 G HN 0.538 nan 8.290 nan 0.000 0.533 177 K N 1.105 121.516 120.400 0.017 0.000 2.316 177 K HA 0.370 4.689 4.320 -0.001 0.000 0.267 177 K C 0.153 176.792 176.600 0.064 0.000 1.025 177 K CA -0.442 55.862 56.287 0.029 0.000 0.896 177 K CB 1.115 33.648 32.500 0.054 0.000 1.124 177 K HN 0.403 nan 8.250 nan 0.000 0.451 178 E N 2.410 122.599 120.200 -0.019 0.000 2.354 178 E HA 0.096 4.446 4.350 -0.001 0.000 0.269 178 E C -0.800 175.770 176.600 -0.050 0.000 1.036 178 E CA -0.129 56.198 56.400 -0.121 0.000 0.876 178 E CB 0.604 30.182 29.700 -0.205 0.000 1.009 178 E HN 0.385 nan 8.360 nan 0.000 0.416 179 Y N -0.786 119.430 120.300 -0.140 0.000 2.615 179 Y HA 0.563 5.112 4.550 -0.001 0.000 0.341 179 Y C -1.596 174.187 175.900 -0.195 0.000 1.089 179 Y CA -1.713 56.336 58.100 -0.085 0.000 1.049 179 Y CB 0.677 39.175 38.460 0.064 0.000 1.296 179 Y HN 0.427 nan 8.280 nan 0.000 0.470 180 W N 2.896 124.435 121.300 0.398 0.000 2.469 180 W HA 0.597 5.257 4.660 -0.001 0.000 0.320 180 W C -1.062 175.739 176.519 0.471 0.000 1.086 180 W CA -0.853 56.712 57.345 0.366 0.000 1.211 180 W CB 1.840 31.450 29.460 0.250 0.000 1.298 180 W HN 0.523 nan 8.180 nan 0.000 0.525 181 L N 5.031 126.673 121.223 0.698 0.000 2.255 181 L HA 0.564 4.903 4.340 -0.001 0.000 0.289 181 L C -0.796 176.337 176.870 0.438 0.000 1.046 181 L CA -0.402 54.744 54.840 0.509 0.000 0.816 181 L CB 0.435 42.758 42.059 0.439 0.000 1.197 181 L HN 0.200 nan 8.230 nan 0.000 0.427 182 V N 5.602 125.741 119.914 0.375 0.000 2.409 182 V HA 0.389 4.508 4.120 -0.001 0.000 0.291 182 V C -0.015 176.203 176.094 0.207 0.000 1.020 182 V CA -0.872 61.583 62.300 0.258 0.000 0.848 182 V CB 1.518 33.448 31.823 0.179 0.000 0.990 182 V HN 0.681 nan 8.190 nan 0.000 0.430 183 K N 3.999 124.446 120.400 0.078 0.000 2.248 183 K HA 0.334 4.654 4.320 -0.001 0.000 0.281 183 K C -0.270 176.173 176.600 -0.262 0.000 1.054 183 K CA -0.331 55.786 56.287 -0.283 0.000 0.903 183 K CB 0.642 33.050 32.500 -0.154 0.000 1.077 183 K HN 0.714 nan 8.250 nan 0.000 0.474 184 N N 0.796 119.291 118.700 -0.341 0.000 2.502 184 N HA 0.178 4.917 4.740 -0.001 0.000 0.280 184 N C -0.602 174.665 175.510 -0.405 0.000 1.223 184 N CA -0.508 52.303 53.050 -0.398 0.000 0.966 184 N CB 1.440 39.608 38.487 -0.532 0.000 1.203 184 N HN 0.480 nan 8.380 nan 0.000 0.565 185 S N -0.265 115.152 115.700 -0.471 0.000 2.661 185 S HA 0.259 4.728 4.470 -0.001 0.000 0.245 185 S C -0.553 173.909 174.600 -0.230 0.000 1.117 185 S CA -0.652 57.252 58.200 -0.492 0.000 1.091 185 S CB -0.520 62.237 63.200 -0.738 0.000 0.887 185 S HN 0.531 nan 8.310 nan 0.000 0.491 186 W N 2.401 123.505 121.300 -0.326 0.000 3.015 186 W HA 0.614 5.273 4.660 -0.001 0.000 0.429 186 W C 1.141 177.697 176.519 0.063 0.000 0.976 186 W CA -0.544 56.666 57.345 -0.226 0.000 2.086 186 W CB -0.489 28.757 29.460 -0.357 0.000 1.125 186 W HN 0.736 nan 8.180 nan 0.000 0.721 187 G N 0.881 109.823 108.800 0.237 0.000 2.795 187 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.664 187 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.664 187 G C 0.689 175.636 174.900 0.078 0.000 1.381 187 G CA -0.139 45.042 45.100 0.135 0.000 0.853 187 G HN 0.568 nan 8.290 nan 0.000 0.545 188 H N 0.026 119.163 119.070 0.112 0.000 2.547 188 H HA 0.144 4.699 4.556 -0.001 0.000 0.266 188 H C 1.513 176.906 175.328 0.108 0.000 0.988 188 H CA 0.739 56.849 56.048 0.104 0.000 1.147 188 H CB 0.201 30.004 29.762 0.068 0.000 1.365 188 H HN 0.351 nan 8.280 nan 0.000 0.589 189 N N 0.901 119.699 118.700 0.163 0.000 2.392 189 N HA -0.037 4.702 4.740 -0.001 0.000 0.177 189 N C 0.208 175.823 175.510 0.176 0.000 1.066 189 N CA -0.139 53.012 53.050 0.169 0.000 0.895 189 N CB -0.048 38.498 38.487 0.098 0.000 0.988 189 N HN 0.213 nan 8.380 nan 0.000 0.457 190 F N 2.410 122.430 119.950 0.116 0.000 2.578 190 F HA 0.303 4.829 4.527 -0.001 0.000 0.376 190 F C 1.481 177.354 175.800 0.121 0.000 1.085 190 F CA 0.524 58.611 58.000 0.145 0.000 1.260 190 F CB -0.022 39.102 39.000 0.206 0.000 1.095 190 F HN 0.323 nan 8.300 nan 0.000 0.573 191 G N 5.467 113.762 108.800 -0.842 0.000 2.574 191 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.286 191 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.286 191 G C -0.182 174.547 174.900 -0.285 0.000 1.212 191 G CA 0.357 45.003 45.100 -0.757 0.000 0.979 191 G HN 0.811 nan 8.290 nan 0.000 0.557 192 E N 2.229 122.392 120.200 -0.062 0.000 1.892 192 E HA 0.392 4.741 4.350 -0.001 0.000 0.271 192 E C 0.056 176.746 176.600 0.150 0.000 1.146 192 E CA 0.300 56.714 56.400 0.023 0.000 1.096 192 E CB -0.266 29.473 29.700 0.065 0.000 1.155 192 E HN 0.524 nan 8.360 nan 0.000 0.458 193 E N 0.765 121.034 120.200 0.115 0.000 2.269 193 E HA -0.307 4.043 4.350 -0.001 0.000 0.223 193 E C 0.783 177.571 176.600 0.314 0.000 1.244 193 E CA 0.344 56.863 56.400 0.199 0.000 0.713 193 E CB -1.276 28.519 29.700 0.157 0.000 1.178 193 E HN 0.956 nan 8.360 nan 0.000 0.370 194 G N -1.628 107.331 108.800 0.265 0.000 2.238 194 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 194 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 194 G C -0.226 174.677 174.900 0.004 0.000 0.996 194 G CA 0.006 45.206 45.100 0.168 0.000 0.632 194 G HN 0.257 nan 8.290 nan 0.000 0.503 195 Y N -0.076 120.341 120.300 0.196 0.000 2.528 195 Y HA 0.805 5.355 4.550 -0.001 0.000 0.335 195 Y C 0.350 176.332 175.900 0.138 0.000 1.093 195 Y CA -0.921 57.275 58.100 0.159 0.000 1.134 195 Y CB 1.854 40.377 38.460 0.105 0.000 1.253 195 Y HN 0.266 nan 8.280 nan 0.000 0.478 196 I N 2.057 122.755 120.570 0.214 0.000 2.569 196 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 196 I C -1.230 174.887 176.117 0.000 0.000 1.088 196 I CA -0.878 60.363 61.300 -0.098 0.000 1.047 196 I CB 1.287 38.969 38.000 -0.530 0.000 1.237 196 I HN 0.606 nan 8.210 nan 0.000 0.421 197 R N 7.865 128.355 120.500 -0.018 0.000 2.202 197 R HA 0.565 4.904 4.340 -0.001 0.000 0.334 197 R C -0.974 175.415 176.300 0.148 0.000 1.036 197 R CA -0.370 55.758 56.100 0.046 0.000 0.878 197 R CB 1.343 31.479 30.300 -0.274 0.000 1.067 197 R HN 0.594 nan 8.270 nan 0.000 0.457 198 M N 1.835 121.632 119.600 0.328 0.000 2.436 198 M HA 0.365 4.844 4.480 -0.001 0.000 0.331 198 M C 0.066 176.646 176.300 0.467 0.000 1.135 198 M CA -0.871 54.681 55.300 0.420 0.000 0.987 198 M CB 2.176 35.042 32.600 0.443 0.000 1.687 198 M HN 0.622 nan 8.290 nan 0.000 0.445 199 A N 2.977 126.047 122.820 0.416 0.000 2.584 199 A HA 0.131 4.450 4.320 -0.001 0.000 0.239 199 A C -0.049 177.728 177.584 0.322 0.000 1.043 199 A CA 0.574 52.792 52.037 0.302 0.000 0.756 199 A CB 0.010 19.141 19.000 0.218 0.000 0.963 199 A HN 0.904 nan 8.150 nan 0.000 0.511 200 R N 2.348 122.902 120.500 0.089 0.000 2.778 200 R HA 0.364 4.704 4.340 -0.001 0.000 0.277 200 R C -0.134 176.151 176.300 -0.025 0.000 0.977 200 R CA -0.583 55.460 56.100 -0.095 0.000 0.950 200 R CB 0.546 30.372 30.300 -0.791 0.000 1.165 200 R HN 0.827 nan 8.270 nan 0.000 0.474 201 N N 2.132 120.863 118.700 0.051 0.000 2.710 201 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 201 N C -1.169 174.378 175.510 0.061 0.000 1.059 201 N CA 0.993 54.067 53.050 0.041 0.000 0.720 201 N CB -0.387 38.072 38.487 -0.047 0.000 0.983 201 N HN 0.586 nan 8.380 nan 0.000 0.544 202 K N 0.122 120.600 120.400 0.131 0.000 3.174 202 K HA 0.331 4.651 4.320 -0.001 0.000 0.207 202 K C 0.920 177.642 176.600 0.204 0.000 1.190 202 K CA 0.202 56.581 56.287 0.153 0.000 1.054 202 K CB 0.036 32.647 32.500 0.186 0.000 1.154 202 K HN 0.381 nan 8.250 nan 0.000 0.495 203 G N 2.738 111.627 108.800 0.148 0.000 2.298 203 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.287 203 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.287 203 G C 0.194 175.173 174.900 0.132 0.000 1.075 203 G CA 0.409 45.587 45.100 0.130 0.000 0.960 203 G HN 0.597 nan 8.290 nan 0.000 0.502 204 N N -1.264 117.514 118.700 0.129 0.000 2.714 204 N HA -0.226 4.513 4.740 -0.001 0.000 0.253 204 N C 0.132 175.705 175.510 0.106 0.000 1.024 204 N CA 1.580 54.674 53.050 0.074 0.000 0.726 204 N CB -1.545 36.910 38.487 -0.053 0.000 0.908 204 N HN 1.142 nan 8.380 nan 0.000 0.542 205 H N 0.478 119.607 119.070 0.098 0.000 3.034 205 H HA 0.167 4.722 4.556 -0.001 0.000 0.324 205 H C 1.207 176.575 175.328 0.067 0.000 1.015 205 H CA 1.382 57.471 56.048 0.069 0.000 1.429 205 H CB 0.122 29.948 29.762 0.106 0.000 1.429 205 H HN 0.456 nan 8.280 nan 0.000 0.585 206 c N 3.155 121.486 118.600 -0.449 0.000 4.265 206 c HA -0.183 4.386 4.570 -0.001 0.000 0.287 206 c C 1.677 175.727 174.090 -0.067 0.000 1.451 206 c CA 1.240 57.434 56.329 -0.225 0.000 1.966 206 c CB -2.335 40.125 42.510 -0.085 0.000 1.302 206 c HN 1.429 nan 8.230 nan 0.000 0.794 207 G N -0.525 108.238 108.800 -0.061 0.000 2.160 207 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.251 207 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.251 207 G C 0.532 175.371 174.900 -0.102 0.000 1.008 207 G CA 0.522 45.580 45.100 -0.072 0.000 0.724 207 G HN 0.999 nan 8.290 nan 0.000 0.514 208 I N -0.086 120.437 120.570 -0.078 0.000 2.264 208 I HA 0.085 4.255 4.170 -0.001 0.000 0.248 208 I C 2.389 178.354 176.117 -0.254 0.000 1.111 208 I CA 2.197 63.418 61.300 -0.133 0.000 1.382 208 I CB 0.033 37.970 38.000 -0.105 0.000 1.060 208 I HN 0.426 nan 8.210 nan 0.000 0.418 209 A N -1.031 121.627 122.820 -0.270 0.000 2.415 209 A HA 0.196 4.515 4.320 -0.001 0.000 0.248 209 A C 1.967 179.268 177.584 -0.472 0.000 1.299 209 A CA 0.301 52.145 52.037 -0.323 0.000 0.899 209 A CB -0.304 18.550 19.000 -0.244 0.000 0.997 209 A HN 0.385 nan 8.150 nan 0.000 0.506 210 S N -0.348 115.034 115.700 -0.530 0.000 2.345 210 S HA 0.085 4.555 4.470 -0.001 0.000 0.219 210 S C -0.002 174.038 174.600 -0.933 0.000 1.031 210 S CA 1.044 58.653 58.200 -0.986 0.000 0.984 210 S CB -0.214 62.601 63.200 -0.642 0.000 0.874 210 S HN 0.552 nan 8.310 nan 0.000 0.451 211 F N 1.693 121.622 119.950 -0.034 0.000 2.584 211 F HA 0.433 4.959 4.527 -0.001 0.000 0.328 211 F C -2.957 172.855 175.800 0.019 0.000 1.407 211 F CA -2.537 55.486 58.000 0.038 0.000 1.145 211 F CB 0.850 39.896 39.000 0.077 0.000 1.440 211 F HN -0.037 nan 8.300 nan 0.000 0.580 212 P HA 0.507 nan 4.420 nan 0.000 0.286 212 P C -0.547 176.854 177.300 0.167 0.000 1.261 212 P CA -0.437 62.716 63.100 0.089 0.000 0.821 212 P CB 1.913 33.610 31.700 -0.005 0.000 1.013 213 S N 1.059 116.887 115.700 0.212 0.000 2.570 213 S HA 0.821 5.291 4.470 -0.001 0.000 0.270 213 S C -1.555 173.218 174.600 0.288 0.000 1.149 213 S CA -0.785 57.566 58.200 0.252 0.000 0.837 213 S CB 1.203 64.615 63.200 0.355 0.000 1.124 213 S HN 0.536 nan 8.310 nan 0.000 0.465 214 Y N -1.301 119.034 120.300 0.059 0.000 2.513 214 Y HA 0.891 5.441 4.550 -0.001 0.000 0.340 214 Y C -3.430 172.253 175.900 -0.362 0.000 1.055 214 Y CA -2.429 55.581 58.100 -0.151 0.000 1.020 214 Y CB 1.522 39.916 38.460 -0.111 0.000 1.301 214 Y HN 0.580 nan 8.280 nan 0.000 0.453 215 P HA 0.439 nan 4.420 nan 0.000 0.283 215 P C -1.340 175.848 177.300 -0.187 0.000 1.278 215 P CA -0.399 62.328 63.100 -0.622 0.000 0.834 215 P CB 2.379 33.482 31.700 -0.996 0.000 1.150 216 E N 0.039 120.158 120.200 -0.135 0.000 2.317 216 E HA 0.412 4.762 4.350 -0.001 0.000 0.270 216 E C 0.025 176.600 176.600 -0.042 0.000 0.885 216 E CA -0.975 55.401 56.400 -0.041 0.000 0.760 216 E CB 1.693 31.393 29.700 -0.000 0.000 1.227 216 E HN 0.293 nan 8.360 nan 0.000 0.434 217 I N 0.000 120.558 120.570 -0.021 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 217 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 217 I CB 0.000 38.000 38.000 0.000 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494