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 1g8k_1_F DATA FIRST_RESID 1 DATA SEQUENCE RTTLAYPATA VSVAKNLAAN EPVSFTYPDT SSPCVAVKLG APVPGGVGPD DATA SEQUENCE DDIVAYSVLC THMGcPTSYD SSSKTFSCPc HFTEFDAEKA GQMICGEATA DATA SEQUENCE DLPRVLLRYD AASDALTAVG VDGLIYGRQA NVI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.004 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 2 T N -2.135 112.421 114.554 0.003 0.000 3.022 2 T HA 0.093 4.443 4.350 0.000 0.000 0.250 2 T C 0.734 175.440 174.700 0.010 0.000 1.060 2 T CA 0.812 62.915 62.100 0.005 0.000 1.013 2 T CB 0.101 68.975 68.868 0.010 0.000 0.982 2 T HN 0.736 nan 8.240 nan 0.000 0.508 3 T N 0.765 115.327 114.554 0.014 0.000 2.925 3 T HA 0.715 5.065 4.350 0.000 0.000 0.285 3 T C 0.010 174.704 174.700 -0.010 0.000 1.021 3 T CA -1.058 61.060 62.100 0.030 0.000 1.042 3 T CB 1.246 70.152 68.868 0.063 0.000 1.037 3 T HN 0.225 nan 8.240 nan 0.000 0.481 4 L N 1.206 122.403 121.223 -0.042 0.000 2.456 4 L HA 0.572 4.912 4.340 0.000 0.000 0.257 4 L C 0.766 177.522 176.870 -0.189 0.000 1.162 4 L CA -1.204 53.516 54.840 -0.200 0.000 0.808 4 L CB 0.565 42.361 42.059 -0.439 0.000 1.136 4 L HN 0.925 nan 8.230 nan 0.000 0.466 5 A N 2.075 124.764 122.820 -0.217 0.000 2.478 5 A HA 0.460 4.780 4.320 0.000 0.000 0.327 5 A C -0.956 176.534 177.584 -0.157 0.000 1.431 5 A CA -0.308 51.666 52.037 -0.106 0.000 1.014 5 A CB -0.469 18.490 19.000 -0.068 0.000 1.143 5 A HN 0.499 nan 8.150 nan 0.000 0.532 6 Y N 2.516 122.824 120.300 0.013 0.000 2.301 6 Y HA 0.411 4.961 4.550 0.000 0.000 0.325 6 Y C -1.538 174.401 175.900 0.064 0.000 1.203 6 Y CA -1.435 56.679 58.100 0.023 0.000 1.255 6 Y CB 0.500 39.028 38.460 0.113 0.000 1.232 6 Y HN 0.527 nan 8.280 nan 0.000 0.501 7 P HA 0.369 nan 4.420 nan 0.000 0.276 7 P C -1.450 176.044 177.300 0.324 0.000 1.261 7 P CA -0.684 62.541 63.100 0.208 0.000 0.800 7 P CB 0.774 32.565 31.700 0.151 0.000 1.066 8 A N 0.550 123.493 122.820 0.206 0.000 2.277 8 A HA 0.543 4.863 4.320 0.000 0.000 0.318 8 A C -0.392 177.268 177.584 0.128 0.000 1.339 8 A CA -0.263 51.858 52.037 0.141 0.000 0.875 8 A CB -0.110 18.930 19.000 0.067 0.000 1.158 8 A HN 0.402 nan 8.150 nan 0.000 0.514 9 T N 2.602 117.235 114.554 0.131 0.000 2.772 9 T HA 0.541 4.891 4.350 0.000 0.000 0.288 9 T C 0.469 175.150 174.700 -0.031 0.000 0.994 9 T CA 0.039 62.209 62.100 0.116 0.000 0.951 9 T CB 1.189 70.249 68.868 0.320 0.000 0.933 9 T HN 0.997 nan 8.240 nan 0.000 0.447 10 A N 3.451 126.254 122.820 -0.029 0.000 2.520 10 A HA 0.386 4.706 4.320 0.000 0.000 0.245 10 A C 1.141 178.639 177.584 -0.143 0.000 1.072 10 A CA -0.242 51.746 52.037 -0.082 0.000 0.761 10 A CB 0.104 19.077 19.000 -0.045 0.000 1.004 10 A HN 0.739 nan 8.150 nan 0.000 0.499 11 V N 1.907 121.677 119.914 -0.241 0.000 2.635 11 V HA 0.267 4.387 4.120 0.000 0.000 0.233 11 V C 1.145 177.119 176.094 -0.199 0.000 1.097 11 V CA 1.628 63.707 62.300 -0.369 0.000 1.134 11 V CB 0.138 31.585 31.823 -0.626 0.000 0.841 11 V HN 0.995 nan 8.190 nan 0.000 0.496 12 S N -1.901 113.707 115.700 -0.153 0.000 2.669 12 S HA 0.445 4.915 4.470 0.000 0.000 0.266 12 S C -1.589 172.981 174.600 -0.049 0.000 1.149 12 S CA 0.032 58.184 58.200 -0.081 0.000 0.842 12 S CB 1.419 64.577 63.200 -0.070 0.000 1.160 12 S HN 0.556 nan 8.310 nan 0.000 0.487 13 V N 1.448 121.351 119.914 -0.018 0.000 2.644 13 V HA 0.863 4.983 4.120 0.000 0.000 0.295 13 V C 1.495 177.603 176.094 0.024 0.000 1.053 13 V CA 0.345 62.657 62.300 0.020 0.000 0.987 13 V CB 0.519 32.356 31.823 0.023 0.000 1.006 13 V HN 1.278 nan 8.190 nan 0.000 0.472 14 A N 2.338 125.202 122.820 0.073 0.000 1.908 14 A HA -0.119 4.201 4.320 0.000 0.000 0.218 14 A C 2.007 179.578 177.584 -0.023 0.000 1.181 14 A CA 1.914 53.949 52.037 -0.003 0.000 0.627 14 A CB -0.665 18.283 19.000 -0.086 0.000 0.818 14 A HN 0.936 nan 8.150 nan 0.000 0.445 15 K N -0.410 119.995 120.400 0.008 0.000 2.442 15 K HA -0.080 4.241 4.320 0.000 0.000 0.198 15 K C 1.065 177.662 176.600 -0.005 0.000 1.042 15 K CA 0.991 57.276 56.287 -0.002 0.000 0.958 15 K CB -0.129 32.379 32.500 0.013 0.000 0.766 15 K HN 0.378 nan 8.250 nan 0.000 0.474 16 N N 0.288 118.986 118.700 -0.005 0.000 2.416 16 N HA -0.015 4.725 4.740 0.000 0.000 0.177 16 N C -0.183 175.321 175.510 -0.010 0.000 1.036 16 N CA 0.415 53.461 53.050 -0.006 0.000 0.901 16 N CB 0.102 38.586 38.487 -0.006 0.000 0.976 16 N HN -0.028 nan 8.380 nan 0.000 0.444 17 L N 1.015 122.227 121.223 -0.019 0.000 2.367 17 L HA 0.322 4.662 4.340 0.000 0.000 0.275 17 L C 0.482 177.343 176.870 -0.014 0.000 1.129 17 L CA -0.443 54.385 54.840 -0.020 0.000 0.839 17 L CB 0.510 42.548 42.059 -0.034 0.000 1.133 17 L HN -0.011 nan 8.230 nan 0.000 0.453 18 A N 3.306 126.124 122.820 -0.004 0.000 2.293 18 A HA 0.792 5.112 4.320 0.000 0.000 0.302 18 A C 0.123 177.710 177.584 0.005 0.000 1.119 18 A CA -0.371 51.667 52.037 0.001 0.000 0.823 18 A CB 0.558 19.563 19.000 0.009 0.000 1.097 18 A HN 0.850 nan 8.150 nan 0.000 0.491 19 A N 1.737 124.561 122.820 0.007 0.000 2.548 19 A HA 0.350 4.670 4.320 0.000 0.000 0.247 19 A C 0.938 178.542 177.584 0.034 0.000 1.067 19 A CA 0.715 52.761 52.037 0.015 0.000 0.757 19 A CB -0.746 18.261 19.000 0.012 0.000 0.996 19 A HN 1.658 nan 8.150 nan 0.000 0.504 20 N N -0.077 118.653 118.700 0.050 0.000 2.714 20 N HA -0.134 4.607 4.740 0.000 0.000 0.250 20 N C -0.763 174.814 175.510 0.113 0.000 1.117 20 N CA 1.530 54.641 53.050 0.102 0.000 0.719 20 N CB -0.586 37.967 38.487 0.109 0.000 1.081 20 N HN 0.695 nan 8.380 nan 0.000 0.557 21 E N 0.642 120.876 120.200 0.056 0.000 2.121 21 E HA 0.301 4.651 4.350 0.000 0.000 0.255 21 E C -2.221 174.388 176.600 0.015 0.000 0.906 21 E CA -1.570 54.861 56.400 0.051 0.000 0.745 21 E CB 0.954 30.676 29.700 0.037 0.000 1.155 21 E HN 0.301 nan 8.360 nan 0.000 0.424 22 P HA 0.018 nan 4.420 nan 0.000 0.266 22 P C -0.182 177.135 177.300 0.029 0.000 1.195 22 P CA -0.125 62.941 63.100 -0.057 0.000 0.768 22 P CB 0.959 32.585 31.700 -0.124 0.000 0.838 23 V N 3.177 123.128 119.914 0.062 0.000 2.417 23 V HA 0.197 4.318 4.120 0.000 0.000 0.291 23 V C 0.496 176.719 176.094 0.215 0.000 1.024 23 V CA -0.306 62.059 62.300 0.109 0.000 0.861 23 V CB 1.585 33.453 31.823 0.076 0.000 0.985 23 V HN 0.555 nan 8.190 nan 0.000 0.436 24 S N 5.617 121.431 115.700 0.190 0.000 2.554 24 S HA 0.843 5.313 4.470 0.000 0.000 0.278 24 S C -0.588 174.198 174.600 0.309 0.000 1.242 24 S CA -0.345 57.971 58.200 0.194 0.000 1.051 24 S CB 0.704 63.970 63.200 0.111 0.000 0.986 24 S HN 0.664 nan 8.310 nan 0.000 0.502 25 F N -1.017 118.961 119.950 0.046 0.000 2.741 25 F HA 0.711 5.238 4.527 0.000 0.000 0.313 25 F C -0.611 175.233 175.800 0.072 0.000 1.153 25 F CA -1.181 56.850 58.000 0.051 0.000 0.931 25 F CB 0.732 39.756 39.000 0.040 0.000 1.335 25 F HN 0.458 nan 8.300 nan 0.000 0.460 26 T N -0.334 114.288 114.554 0.113 0.000 2.855 26 T HA 0.727 5.077 4.350 0.000 0.000 0.281 26 T C -1.625 173.187 174.700 0.186 0.000 1.007 26 T CA -0.661 61.440 62.100 0.002 0.000 1.009 26 T CB 1.704 70.596 68.868 0.040 0.000 0.983 26 T HN 1.121 nan 8.240 nan 0.000 0.455 27 Y N 3.022 123.279 120.300 -0.071 0.000 2.409 27 Y HA 0.407 4.957 4.550 0.000 0.000 0.321 27 Y C -2.643 173.269 175.900 0.019 0.000 1.209 27 Y CA -1.752 56.382 58.100 0.057 0.000 1.086 27 Y CB 2.397 40.972 38.460 0.192 0.000 1.320 27 Y HN 0.504 nan 8.280 nan 0.000 0.440 28 P HA 0.161 nan 4.420 nan 0.000 0.261 28 P C -1.290 175.829 177.300 -0.301 0.000 1.352 28 P CA 0.704 63.296 63.100 -0.847 0.000 0.891 28 P CB 0.366 31.605 31.700 -0.767 0.000 1.383 29 D N -3.482 116.829 120.400 -0.149 0.000 2.639 29 D HA 0.081 4.721 4.640 0.000 0.000 0.271 29 D C 0.784 177.069 176.300 -0.025 0.000 1.254 29 D CA -0.544 53.416 54.000 -0.067 0.000 0.810 29 D CB -0.193 40.561 40.800 -0.077 0.000 1.351 29 D HN -0.266 nan 8.370 nan 0.000 0.427 30 T N -2.680 111.870 114.554 -0.006 0.000 3.098 30 T HA -0.024 4.326 4.350 0.000 0.000 0.266 30 T C 1.106 175.804 174.700 -0.004 0.000 1.145 30 T CA 0.868 62.972 62.100 0.006 0.000 1.092 30 T CB -0.415 68.461 68.868 0.014 0.000 0.908 30 T HN 0.237 nan 8.240 nan 0.000 0.526 31 S N 0.831 116.521 115.700 -0.016 0.000 2.575 31 S HA 0.300 4.770 4.470 0.000 0.000 0.215 31 S C 0.712 175.302 174.600 -0.016 0.000 0.966 31 S CA -0.328 57.865 58.200 -0.012 0.000 0.911 31 S CB 0.118 63.308 63.200 -0.016 0.000 0.780 31 S HN 0.524 nan 8.310 nan 0.000 0.514 32 S N 3.745 119.426 115.700 -0.032 0.000 2.532 32 S HA 0.376 4.846 4.470 0.000 0.000 0.256 32 S C -2.923 171.629 174.600 -0.080 0.000 1.298 32 S CA -1.819 56.354 58.200 -0.044 0.000 1.166 32 S CB 0.623 63.789 63.200 -0.056 0.000 1.022 32 S HN 0.060 nan 8.310 nan 0.000 0.480 33 P HA 0.386 nan 4.420 nan 0.000 0.276 33 P C -0.640 176.527 177.300 -0.221 0.000 1.230 33 P CA -0.301 62.722 63.100 -0.129 0.000 0.776 33 P CB 0.638 32.299 31.700 -0.066 0.000 0.888 34 C N 1.978 121.035 119.300 -0.405 0.000 3.154 34 C HA 0.672 5.133 4.460 0.000 0.000 0.312 34 C C -0.204 174.539 174.990 -0.412 0.000 1.349 34 C CA -0.470 58.215 59.018 -0.555 0.000 1.518 34 C CB 2.254 29.306 27.740 -1.146 0.000 1.934 34 C HN 0.354 nan 8.230 nan 0.000 0.462 35 V N 1.330 121.158 119.914 -0.143 0.000 2.686 35 V HA 0.796 4.916 4.120 0.000 0.000 0.306 35 V C -0.090 176.211 176.094 0.345 0.000 1.065 35 V CA -0.160 62.243 62.300 0.172 0.000 0.894 35 V CB 1.765 33.753 31.823 0.275 0.000 1.004 35 V HN 1.141 nan 8.190 nan 0.000 0.424 36 A N 3.801 126.855 122.820 0.389 0.000 2.340 36 A HA 0.956 5.276 4.320 0.000 0.000 0.331 36 A C -1.044 176.578 177.584 0.064 0.000 1.140 36 A CA -0.699 51.469 52.037 0.218 0.000 0.801 36 A CB 1.950 21.003 19.000 0.087 0.000 1.234 36 A HN 1.203 nan 8.150 nan 0.000 0.469 37 V N 1.951 121.875 119.914 0.017 0.000 2.891 37 V HA 0.511 4.631 4.120 0.000 0.000 0.304 37 V C -0.776 175.309 176.094 -0.016 0.000 1.171 37 V CA -0.776 61.495 62.300 -0.048 0.000 0.943 37 V CB 1.998 33.694 31.823 -0.211 0.000 1.037 37 V HN 0.982 nan 8.190 nan 0.000 0.427 38 K N 5.821 126.209 120.400 -0.020 0.000 2.284 38 K HA 0.430 4.750 4.320 0.000 0.000 0.287 38 K C 0.491 177.097 176.600 0.010 0.000 1.081 38 K CA -0.481 55.795 56.287 -0.019 0.000 0.910 38 K CB 1.070 33.550 32.500 -0.033 0.000 1.088 38 K HN 0.811 nan 8.250 nan 0.000 0.478 39 L N 3.258 124.498 121.223 0.028 0.000 2.217 39 L HA -0.015 4.325 4.340 0.000 0.000 0.211 39 L C 1.526 178.422 176.870 0.042 0.000 1.107 39 L CA 1.278 56.153 54.840 0.058 0.000 0.783 39 L CB -0.227 41.880 42.059 0.080 0.000 0.919 39 L HN 1.157 nan 8.230 nan 0.000 0.442 40 G N -0.794 108.017 108.800 0.018 0.000 2.254 40 G HA2 -0.174 3.786 3.960 0.000 0.000 0.225 40 G HA3 -0.174 3.786 3.960 0.000 0.000 0.225 40 G C 0.190 175.094 174.900 0.007 0.000 1.003 40 G CA -0.104 45.002 45.100 0.011 0.000 0.622 40 G HN 0.605 nan 8.290 nan 0.000 0.507 41 A N 0.804 123.633 122.820 0.014 0.000 2.486 41 A HA 0.854 5.175 4.320 0.000 0.000 0.300 41 A C -2.782 174.810 177.584 0.013 0.000 1.048 41 A CA -1.048 50.996 52.037 0.011 0.000 0.696 41 A CB 2.020 21.030 19.000 0.016 0.000 1.278 41 A HN 0.251 nan 8.150 nan 0.000 0.405 42 P HA 0.289 nan 4.420 nan 0.000 0.266 42 P C -0.244 177.068 177.300 0.021 0.000 1.195 42 P CA 0.359 63.462 63.100 0.007 0.000 0.768 42 P CB 0.738 32.439 31.700 0.001 0.000 0.838 43 V N -0.116 119.813 119.914 0.025 0.000 2.925 43 V HA 0.578 4.698 4.120 0.000 0.000 0.311 43 V C -2.882 173.232 176.094 0.033 0.000 1.104 43 V CA -3.209 59.115 62.300 0.041 0.000 0.954 43 V CB 1.273 33.137 31.823 0.069 0.000 1.022 43 V HN 0.218 nan 8.190 nan 0.000 0.427 44 P HA 0.304 nan 4.420 nan 0.000 0.261 44 P C 1.053 178.367 177.300 0.024 0.000 1.183 44 P CA 2.015 65.133 63.100 0.029 0.000 0.761 44 P CB 0.559 32.280 31.700 0.035 0.000 0.785 45 G N 2.188 110.993 108.800 0.009 0.000 2.205 45 G HA2 -0.185 3.775 3.960 0.000 0.000 0.261 45 G HA3 -0.185 3.775 3.960 0.000 0.000 0.261 45 G C 0.662 175.552 174.900 -0.017 0.000 0.980 45 G CA -0.153 44.944 45.100 -0.004 0.000 0.632 45 G HN 0.899 nan 8.290 nan 0.000 0.533 46 G N -0.544 108.251 108.800 -0.008 0.000 2.569 46 G HA2 0.664 4.625 3.960 0.000 0.000 0.249 46 G HA3 0.664 4.625 3.960 0.000 0.000 0.249 46 G C 0.481 175.358 174.900 -0.038 0.000 1.216 46 G CA 0.676 45.762 45.100 -0.023 0.000 0.845 46 G HN 1.605 nan 8.290 nan 0.000 0.568 47 V N -0.583 119.295 119.914 -0.059 0.000 3.229 47 V HA 1.038 5.158 4.120 0.000 0.000 0.310 47 V C 0.791 176.777 176.094 -0.179 0.000 1.206 47 V CA 0.051 62.310 62.300 -0.069 0.000 1.051 47 V CB 0.939 32.752 31.823 -0.016 0.000 1.183 47 V HN 2.507 nan 8.190 nan 0.000 0.466 48 G N 0.413 109.013 108.800 -0.333 0.000 2.712 48 G HA2 -0.059 3.901 3.960 0.000 0.000 0.683 48 G HA3 -0.059 3.901 3.960 0.000 0.000 0.683 48 G C -1.649 172.978 174.900 -0.455 0.000 1.320 48 G CA -0.091 44.537 45.100 -0.787 0.000 0.847 48 G HN 0.877 nan 8.290 nan 0.000 0.553 49 P HA -0.032 nan 4.420 nan 0.000 0.219 49 P C 0.771 178.004 177.300 -0.112 0.000 1.146 49 P CA 2.005 64.998 63.100 -0.178 0.000 0.808 49 P CB 0.146 31.767 31.700 -0.131 0.000 0.779 50 D N -0.734 119.591 120.400 -0.125 0.000 2.368 50 D HA 0.007 4.648 4.640 0.000 0.000 0.218 50 D C -0.124 176.138 176.300 -0.063 0.000 1.112 50 D CA -0.153 53.803 54.000 -0.074 0.000 0.834 50 D CB -0.544 40.219 40.800 -0.061 0.000 0.953 50 D HN -0.162 nan 8.370 nan 0.000 0.505 51 D N 1.323 121.673 120.400 -0.083 0.000 2.701 51 D HA -0.197 4.443 4.640 0.000 0.000 0.235 51 D C -0.215 176.060 176.300 -0.041 0.000 1.155 51 D CA 1.155 55.120 54.000 -0.057 0.000 0.649 51 D CB -0.884 39.898 40.800 -0.029 0.000 1.050 51 D HN 0.590 nan 8.370 nan 0.000 0.425 52 D N -0.950 119.417 120.400 -0.055 0.000 2.556 52 D HA 0.106 4.747 4.640 0.000 0.000 0.237 52 D C 0.553 176.838 176.300 -0.024 0.000 1.296 52 D CA -0.244 53.742 54.000 -0.024 0.000 0.807 52 D CB -0.124 40.665 40.800 -0.017 0.000 1.084 52 D HN 0.272 nan 8.370 nan 0.000 0.510 53 I N 1.765 122.301 120.570 -0.056 0.000 2.315 53 I HA 0.359 4.530 4.170 0.000 0.000 0.291 53 I C 0.120 176.210 176.117 -0.046 0.000 1.006 53 I CA -1.097 60.170 61.300 -0.055 0.000 1.265 53 I CB 1.681 39.623 38.000 -0.097 0.000 1.387 53 I HN -0.093 nan 8.210 nan 0.000 0.475 54 V N 3.010 122.914 119.914 -0.017 0.000 3.001 54 V HA 1.033 5.153 4.120 0.000 0.000 0.314 54 V C -0.473 175.585 176.094 -0.061 0.000 1.099 54 V CA -0.623 61.642 62.300 -0.059 0.000 0.989 54 V CB 1.795 33.629 31.823 0.019 0.000 1.040 54 V HN 0.809 nan 8.190 nan 0.000 0.434 55 A N 1.557 124.231 122.820 -0.243 0.000 2.539 55 A HA 0.977 5.297 4.320 0.000 0.000 0.296 55 A C -1.787 175.522 177.584 -0.458 0.000 1.073 55 A CA -0.661 51.315 52.037 -0.101 0.000 0.700 55 A CB 1.777 20.840 19.000 0.106 0.000 1.296 55 A HN 1.121 nan 8.150 nan 0.000 0.405 56 Y N -0.348 119.916 120.300 -0.060 0.000 2.597 56 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 56 Y C 0.614 176.337 175.900 -0.295 0.000 1.097 56 Y CA -0.449 57.515 58.100 -0.226 0.000 1.037 56 Y CB 2.178 40.349 38.460 -0.482 0.000 1.305 56 Y HN 0.728 nan 8.280 nan 0.000 0.463 57 S N 0.566 116.207 115.700 -0.098 0.000 2.548 57 S HA 0.240 4.710 4.470 0.000 0.000 0.277 57 S C 0.661 175.099 174.600 -0.269 0.000 1.315 57 S CA -0.262 57.844 58.200 -0.157 0.000 1.050 57 S CB 0.601 63.742 63.200 -0.098 0.000 0.918 57 S HN 0.774 nan 8.310 nan 0.000 0.497 58 V N 4.112 123.880 119.914 -0.243 0.000 3.647 58 V HA 0.406 4.527 4.120 0.000 0.000 0.279 58 V C 0.409 176.407 176.094 -0.160 0.000 1.314 58 V CA 0.048 62.190 62.300 -0.262 0.000 1.125 58 V CB -0.890 30.872 31.823 -0.101 0.000 0.907 58 V HN 0.709 nan 8.190 nan 0.000 0.434 59 L N 1.767 122.917 121.223 -0.122 0.000 2.360 59 L HA 0.262 4.602 4.340 0.000 0.000 0.276 59 L C 0.681 177.489 176.870 -0.104 0.000 1.121 59 L CA -0.235 54.556 54.840 -0.082 0.000 0.845 59 L CB 0.815 42.882 42.059 0.013 0.000 1.143 59 L HN 0.338 nan 8.230 nan 0.000 0.452 60 C N 3.406 122.656 119.300 -0.084 0.000 2.634 60 C HA 0.037 4.497 4.460 0.000 0.000 0.418 60 C C 2.012 177.028 174.990 0.042 0.000 1.373 60 C CA -0.026 59.010 59.018 0.031 0.000 1.756 60 C CB 0.160 27.982 27.740 0.137 0.000 2.589 60 C HN 0.985 nan 8.230 nan 0.000 0.602 61 T N 1.702 116.327 114.554 0.118 0.000 3.163 61 T HA -0.109 4.241 4.350 0.000 0.000 0.260 61 T C 1.483 176.352 174.700 0.282 0.000 1.156 61 T CA 1.608 63.822 62.100 0.190 0.000 1.072 61 T CB -0.537 68.409 68.868 0.129 0.000 0.937 61 T HN 0.945 nan 8.240 nan 0.000 0.528 62 H N 1.279 120.448 119.070 0.165 0.000 2.266 62 H HA 0.207 4.763 4.556 0.000 0.000 0.308 62 H C 1.243 176.628 175.328 0.096 0.000 1.057 62 H CA 1.003 57.123 56.048 0.120 0.000 1.330 62 H CB 0.086 29.912 29.762 0.105 0.000 1.400 62 H HN 0.359 nan 8.280 nan 0.000 0.503 63 M N -0.750 118.754 119.600 -0.160 0.000 2.511 63 M HA 0.217 4.697 4.480 0.000 0.000 0.387 63 M C 0.732 176.584 176.300 -0.746 0.000 1.112 63 M CA 0.509 55.641 55.300 -0.280 0.000 0.921 63 M CB 2.387 34.830 32.600 -0.261 0.000 1.501 63 M HN 0.568 nan 8.290 nan 0.000 0.538 64 G N 0.771 108.974 108.800 -0.995 0.000 2.157 64 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 64 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 64 G C 0.099 174.643 174.900 -0.594 0.000 0.979 64 G CA -0.302 43.906 45.100 -1.486 0.000 0.650 64 G HN 0.499 nan 8.290 nan 0.000 0.529 65 c N 1.839 120.240 118.600 -0.332 0.000 2.662 65 c HA 0.430 5.000 4.570 0.000 0.000 0.420 65 c C -1.179 172.841 174.090 -0.117 0.000 1.314 65 c CA -0.749 55.470 56.329 -0.183 0.000 1.963 65 c CB 0.600 43.022 42.510 -0.147 0.000 2.686 65 c HN 0.376 nan 8.230 nan 0.000 0.609 66 P HA 0.175 nan 4.420 nan 0.000 0.271 66 P C 0.032 177.345 177.300 0.020 0.000 1.220 66 P CA 0.336 63.421 63.100 -0.026 0.000 0.768 66 P CB 0.528 32.222 31.700 -0.010 0.000 0.848 67 T N -0.214 114.380 114.554 0.067 0.000 2.902 67 T HA 0.600 4.950 4.350 0.000 0.000 0.280 67 T C 0.064 174.899 174.700 0.225 0.000 0.992 67 T CA -0.680 61.517 62.100 0.162 0.000 1.015 67 T CB 0.642 69.666 68.868 0.260 0.000 1.044 67 T HN 0.328 nan 8.240 nan 0.000 0.520 68 S N 0.642 116.480 115.700 0.231 0.000 2.503 68 S HA 0.457 4.927 4.470 0.000 0.000 0.301 68 S C -1.026 173.688 174.600 0.191 0.000 1.087 68 S CA -1.044 57.281 58.200 0.208 0.000 1.042 68 S CB 0.884 64.145 63.200 0.102 0.000 1.043 68 S HN 0.809 nan 8.310 nan 0.000 0.489 69 Y N 2.137 122.418 120.300 -0.031 0.000 2.359 69 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 69 Y C -0.106 175.664 175.900 -0.216 0.000 1.058 69 Y CA -0.123 57.756 58.100 -0.369 0.000 1.244 69 Y CB 0.701 38.930 38.460 -0.385 0.000 1.187 69 Y HN 0.789 nan 8.280 nan 0.000 0.510 70 D N 3.993 123.920 120.400 -0.789 0.000 2.412 70 D HA 0.125 4.766 4.640 0.000 0.000 0.224 70 D C 0.348 176.119 176.300 -0.881 0.000 1.093 70 D CA 0.033 53.681 54.000 -0.587 0.000 0.850 70 D CB 1.589 42.182 40.800 -0.345 0.000 1.046 70 D HN 0.719 nan 8.370 nan 0.000 0.507 71 S N 1.699 117.040 115.700 -0.599 0.000 2.400 71 S HA -0.188 4.282 4.470 0.000 0.000 0.232 71 S C 1.977 176.431 174.600 -0.242 0.000 1.025 71 S CA 1.481 59.457 58.200 -0.373 0.000 0.993 71 S CB -0.026 63.129 63.200 -0.076 0.000 0.808 71 S HN 0.699 nan 8.310 nan 0.000 0.478 72 S N 1.451 117.028 115.700 -0.205 0.000 2.428 72 S HA -0.036 4.435 4.470 0.000 0.000 0.230 72 S C 1.686 176.206 174.600 -0.133 0.000 1.014 72 S CA 1.158 59.280 58.200 -0.131 0.000 0.957 72 S CB -0.276 62.864 63.200 -0.099 0.000 0.784 72 S HN 0.559 nan 8.310 nan 0.000 0.499 73 S N 0.267 115.851 115.700 -0.194 0.000 2.540 73 S HA 0.370 4.840 4.470 0.000 0.000 0.222 73 S C 0.261 174.761 174.600 -0.166 0.000 1.008 73 S CA -0.469 57.640 58.200 -0.151 0.000 0.939 73 S CB -0.431 62.687 63.200 -0.137 0.000 0.865 73 S HN 0.481 nan 8.310 nan 0.000 0.499 74 K N 2.099 122.325 120.400 -0.291 0.000 3.244 74 K HA -0.141 4.179 4.320 0.000 0.000 0.270 74 K C -0.270 176.228 176.600 -0.171 0.000 1.016 74 K CA 0.910 57.061 56.287 -0.228 0.000 0.754 74 K CB -2.418 30.094 32.500 0.020 0.000 1.326 74 K HN 0.799 nan 8.250 nan 0.000 0.465 75 T N -3.010 111.312 114.554 -0.388 0.000 2.865 75 T HA 0.752 5.102 4.350 0.000 0.000 0.294 75 T C -0.603 173.898 174.700 -0.330 0.000 1.119 75 T CA -0.973 61.012 62.100 -0.191 0.000 1.007 75 T CB 1.346 70.162 68.868 -0.087 0.000 1.225 75 T HN 0.073 nan 8.240 nan 0.000 0.515 76 F N 0.871 120.878 119.950 0.095 0.000 2.467 76 F HA 0.652 5.179 4.527 0.000 0.000 0.336 76 F C 0.512 176.403 175.800 0.152 0.000 1.123 76 F CA -0.600 57.488 58.000 0.147 0.000 0.964 76 F CB 2.358 41.446 39.000 0.148 0.000 1.136 76 F HN 0.568 nan 8.300 nan 0.000 0.447 77 S N 2.077 117.918 115.700 0.233 0.000 2.472 77 S HA 0.395 4.865 4.470 0.000 0.000 0.303 77 S C -0.999 173.684 174.600 0.138 0.000 1.099 77 S CA -0.644 57.639 58.200 0.139 0.000 1.077 77 S CB 1.505 64.739 63.200 0.057 0.000 1.031 77 S HN 0.765 nan 8.310 nan 0.000 0.487 78 C N 6.302 125.653 119.300 0.085 0.000 2.295 78 C HA 0.560 5.020 4.460 0.000 0.000 0.331 78 C C -1.245 173.673 174.990 -0.121 0.000 1.280 78 C CA -2.099 56.930 59.018 0.019 0.000 1.746 78 C CB 0.470 28.233 27.740 0.038 0.000 2.328 78 C HN 0.708 nan 8.230 nan 0.000 0.521 79 P HA 0.059 nan 4.420 nan 0.000 0.241 79 P C 1.219 178.216 177.300 -0.505 0.000 1.191 79 P CA 0.792 63.764 63.100 -0.215 0.000 0.771 79 P CB 0.011 31.657 31.700 -0.090 0.000 0.929 80 c N -0.771 117.487 118.600 -0.569 0.000 2.576 80 c HA 0.035 4.606 4.570 0.000 0.000 0.281 80 c C 1.816 175.106 174.090 -1.334 0.000 1.292 80 c CA 0.942 56.776 56.329 -0.826 0.000 1.697 80 c CB -1.760 40.349 42.510 -0.668 0.000 2.109 80 c HN 0.377 nan 8.230 nan 0.000 0.497 81 H N -2.299 116.405 119.070 -0.611 0.000 2.767 81 H HA 0.368 4.924 4.556 0.000 0.000 0.260 81 H C 0.128 175.160 175.328 -0.493 0.000 1.172 81 H CA -0.356 55.356 56.048 -0.560 0.000 1.048 81 H CB -0.179 29.523 29.762 -0.099 0.000 1.697 81 H HN 0.294 nan 8.280 nan 0.000 0.606 82 F N -0.771 119.178 119.950 -0.002 0.000 2.926 82 F HA -0.278 4.250 4.527 0.000 0.000 0.288 82 F C 0.082 175.829 175.800 -0.088 0.000 0.756 82 F CA 0.469 58.445 58.000 -0.039 0.000 1.292 82 F CB -2.417 36.563 39.000 -0.034 0.000 1.482 82 F HN 0.069 nan 8.300 nan 0.000 0.400 83 T N 0.791 115.287 114.554 -0.095 0.000 2.919 83 T HA 0.380 4.730 4.350 0.000 0.000 0.302 83 T C 0.089 174.603 174.700 -0.309 0.000 1.031 83 T CA -0.074 61.872 62.100 -0.256 0.000 1.127 83 T CB 1.900 70.564 68.868 -0.340 0.000 0.952 83 T HN 0.349 nan 8.240 nan 0.000 0.540 84 E N 1.344 121.288 120.200 -0.427 0.000 2.272 84 E HA 0.518 4.869 4.350 0.000 0.000 0.269 84 E C -1.560 174.778 176.600 -0.436 0.000 0.877 84 E CA -0.705 55.530 56.400 -0.275 0.000 0.755 84 E CB 1.018 30.656 29.700 -0.104 0.000 1.192 84 E HN 0.441 nan 8.360 nan 0.000 0.422 85 F N 1.741 121.727 119.950 0.061 0.000 2.508 85 F HA 0.280 4.807 4.527 0.000 0.000 0.325 85 F C 0.176 176.008 175.800 0.054 0.000 1.090 85 F CA -0.967 57.060 58.000 0.046 0.000 0.945 85 F CB 1.481 40.492 39.000 0.018 0.000 1.156 85 F HN 0.310 nan 8.300 nan 0.000 0.463 86 D N 2.021 122.552 120.400 0.218 0.000 2.365 86 D HA 0.307 4.948 4.640 0.000 0.000 0.237 86 D C 0.788 177.172 176.300 0.141 0.000 1.190 86 D CA 0.088 54.172 54.000 0.139 0.000 0.867 86 D CB 1.663 42.526 40.800 0.107 0.000 1.050 86 D HN 0.667 nan 8.370 nan 0.000 0.491 87 A N 4.042 126.955 122.820 0.157 0.000 2.121 87 A HA -0.117 4.203 4.320 0.000 0.000 0.218 87 A C 1.604 179.371 177.584 0.306 0.000 1.154 87 A CA 1.014 53.184 52.037 0.221 0.000 0.679 87 A CB -0.094 19.125 19.000 0.364 0.000 0.795 87 A HN 0.668 nan 8.150 nan 0.000 0.458 88 E N -0.801 119.520 120.200 0.202 0.000 2.474 88 E HA 0.041 4.391 4.350 0.000 0.000 0.194 88 E C 0.037 176.727 176.600 0.151 0.000 1.041 88 E CA 0.147 56.647 56.400 0.166 0.000 0.874 88 E CB 0.273 30.040 29.700 0.111 0.000 0.914 88 E HN 0.189 nan 8.360 nan 0.000 0.498 89 K N 0.249 120.749 120.400 0.166 0.000 3.084 89 K HA 0.308 4.628 4.320 0.000 0.000 0.210 89 K C -0.329 176.381 176.600 0.183 0.000 1.137 89 K CA -0.322 56.050 56.287 0.143 0.000 1.010 89 K CB 1.081 33.646 32.500 0.109 0.000 0.806 89 K HN 0.075 nan 8.250 nan 0.000 0.460 90 A N 0.544 123.519 122.820 0.259 0.000 2.687 90 A HA -0.162 4.158 4.320 0.000 0.000 0.299 90 A C 1.078 178.885 177.584 0.372 0.000 1.497 90 A CA 1.295 53.524 52.037 0.320 0.000 0.751 90 A CB -2.296 16.803 19.000 0.166 0.000 1.048 90 A HN 0.903 nan 8.150 nan 0.000 0.464 91 G N -1.906 107.085 108.800 0.318 0.000 2.148 91 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 91 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 91 G C 0.122 175.163 174.900 0.235 0.000 0.981 91 G CA 1.219 46.396 45.100 0.128 0.000 0.670 91 G HN 1.993 nan 8.290 nan 0.000 0.528 92 Q N -0.138 119.790 119.800 0.212 0.000 2.269 92 Q HA 0.304 4.644 4.340 0.000 0.000 0.300 92 Q C 0.998 177.130 176.000 0.219 0.000 1.070 92 Q CA -0.068 55.850 55.803 0.192 0.000 0.957 92 Q CB 0.209 29.024 28.738 0.128 0.000 1.131 92 Q HN 0.538 nan 8.270 nan 0.000 0.377 93 M N 5.748 125.472 119.600 0.207 0.000 2.307 93 M HA 0.017 4.497 4.480 0.000 0.000 0.346 93 M C 0.121 176.390 176.300 -0.052 0.000 1.552 93 M CA 0.155 55.461 55.300 0.011 0.000 1.116 93 M CB 0.469 33.051 32.600 -0.030 0.000 1.889 93 M HN 0.829 nan 8.290 nan 0.000 0.460 94 I N 3.891 124.398 120.570 -0.103 0.000 2.286 94 I HA -0.086 4.084 4.170 0.000 0.000 0.245 94 I C 0.768 176.836 176.117 -0.082 0.000 1.104 94 I CA 0.570 61.831 61.300 -0.065 0.000 1.397 94 I CB 0.200 38.165 38.000 -0.059 0.000 1.072 94 I HN 0.755 nan 8.210 nan 0.000 0.417 95 C N 0.150 119.368 119.300 -0.136 0.000 3.181 95 C HA 0.730 5.190 4.460 0.000 0.000 0.362 95 C C -0.228 174.657 174.990 -0.174 0.000 1.125 95 C CA 0.228 59.178 59.018 -0.113 0.000 1.265 95 C CB 0.671 28.367 27.740 -0.074 0.000 1.632 95 C HN 0.669 nan 8.230 nan 0.000 0.525 96 G N 4.006 112.719 108.800 -0.146 0.000 2.343 96 G HA2 0.324 4.285 3.960 0.000 0.000 0.289 96 G HA3 0.324 4.285 3.960 0.000 0.000 0.289 96 G C -0.583 174.203 174.900 -0.190 0.000 1.295 96 G CA -0.030 44.958 45.100 -0.186 0.000 0.869 96 G HN 0.606 nan 8.290 nan 0.000 0.522 97 E N -0.429 119.590 120.200 -0.302 0.000 2.498 97 E HA 0.411 4.761 4.350 0.000 0.000 0.203 97 E C 1.396 177.785 176.600 -0.352 0.000 1.013 97 E CA 0.515 56.655 56.400 -0.433 0.000 0.927 97 E CB 0.908 30.108 29.700 -0.832 0.000 1.012 97 E HN 0.845 nan 8.360 nan 0.000 0.482 98 A N 1.174 123.902 122.820 -0.152 0.000 2.366 98 A HA 0.285 4.605 4.320 0.000 0.000 0.249 98 A C 1.100 178.743 177.584 0.100 0.000 1.084 98 A CA 0.375 52.482 52.037 0.117 0.000 0.794 98 A CB 0.211 19.389 19.000 0.297 0.000 1.034 98 A HN 0.126 nan 8.150 nan 0.000 0.491 99 T N -2.233 112.407 114.554 0.143 0.000 3.182 99 T HA 0.598 4.948 4.350 0.000 0.000 0.277 99 T C 0.038 174.808 174.700 0.116 0.000 1.013 99 T CA 0.461 62.623 62.100 0.105 0.000 0.900 99 T CB -0.257 68.664 68.868 0.088 0.000 1.098 99 T HN 1.586 nan 8.240 nan 0.000 0.543 100 A N 0.669 123.584 122.820 0.158 0.000 2.515 100 A HA 0.682 5.002 4.320 0.000 0.000 0.298 100 A C -1.195 176.511 177.584 0.204 0.000 1.059 100 A CA -0.832 51.290 52.037 0.142 0.000 0.698 100 A CB 1.269 20.334 19.000 0.109 0.000 1.289 100 A HN 0.196 nan 8.150 nan 0.000 0.404 101 D N 0.307 120.806 120.400 0.165 0.000 2.371 101 D HA 0.314 4.954 4.640 0.000 0.000 0.242 101 D C 0.137 176.425 176.300 -0.020 0.000 1.218 101 D CA -0.022 54.093 54.000 0.193 0.000 0.945 101 D CB 0.643 41.542 40.800 0.165 0.000 1.137 101 D HN 0.392 nan 8.370 nan 0.000 0.464 102 L N 2.158 123.203 121.223 -0.297 0.000 2.499 102 L HA 0.164 4.504 4.340 0.000 0.000 0.273 102 L C -2.268 174.537 176.870 -0.108 0.000 1.195 102 L CA -0.811 53.689 54.840 -0.568 0.000 0.882 102 L CB 0.125 41.625 42.059 -0.932 0.000 1.133 102 L HN 0.124 nan 8.230 nan 0.000 0.483 103 P HA 0.123 nan 4.420 nan 0.000 0.265 103 P C -1.201 176.116 177.300 0.028 0.000 1.193 103 P CA -0.050 63.047 63.100 -0.006 0.000 0.765 103 P CB 0.487 32.175 31.700 -0.019 0.000 0.823 104 R N 2.129 122.609 120.500 -0.032 0.000 2.297 104 R HA 0.378 4.719 4.340 0.000 0.000 0.308 104 R C -0.642 175.551 176.300 -0.178 0.000 1.029 104 R CA -0.637 55.332 56.100 -0.217 0.000 0.929 104 R CB 0.398 30.573 30.300 -0.208 0.000 1.046 104 R HN 0.216 nan 8.270 nan 0.000 0.461 105 V N 5.523 125.305 119.914 -0.221 0.000 2.385 105 V HA 0.202 4.322 4.120 0.000 0.000 0.269 105 V C 0.278 176.267 176.094 -0.176 0.000 1.043 105 V CA -0.573 61.657 62.300 -0.116 0.000 0.906 105 V CB 0.720 32.542 31.823 -0.001 0.000 0.995 105 V HN 0.547 nan 8.190 nan 0.000 0.467 106 L N 6.758 127.874 121.223 -0.178 0.000 2.410 106 L HA 0.361 4.701 4.340 0.000 0.000 0.273 106 L C -0.266 176.491 176.870 -0.188 0.000 1.144 106 L CA 0.133 54.870 54.840 -0.173 0.000 0.863 106 L CB 0.176 42.136 42.059 -0.165 0.000 1.140 106 L HN 0.424 nan 8.230 nan 0.000 0.463 107 L N 4.451 125.583 121.223 -0.151 0.000 2.334 107 L HA 0.574 4.914 4.340 0.000 0.000 0.276 107 L C 0.004 176.824 176.870 -0.084 0.000 1.014 107 L CA -0.575 54.180 54.840 -0.141 0.000 0.815 107 L CB 2.011 43.995 42.059 -0.124 0.000 1.268 107 L HN 0.586 nan 8.230 nan 0.000 0.428 108 R N 2.000 122.453 120.500 -0.077 0.000 2.393 108 R HA 0.341 4.681 4.340 0.000 0.000 0.310 108 R C -1.660 174.646 176.300 0.010 0.000 0.968 108 R CA -0.508 55.569 56.100 -0.039 0.000 0.867 108 R CB 1.254 31.516 30.300 -0.063 0.000 1.124 108 R HN 0.598 nan 8.270 nan 0.000 0.450 109 Y N 3.642 123.897 120.300 -0.075 0.000 2.331 109 Y HA 0.226 4.776 4.550 0.000 0.000 0.338 109 Y C -0.946 174.923 175.900 -0.052 0.000 0.976 109 Y CA -0.726 57.334 58.100 -0.067 0.000 1.137 109 Y CB 1.332 39.757 38.460 -0.058 0.000 1.172 109 Y HN 0.572 nan 8.280 nan 0.000 0.478 110 D N 5.309 125.234 120.400 -0.793 0.000 2.454 110 D HA 0.269 4.909 4.640 0.000 0.000 0.225 110 D C 0.614 176.400 176.300 -0.858 0.000 1.081 110 D CA 0.174 53.806 54.000 -0.614 0.000 0.864 110 D CB 1.652 42.258 40.800 -0.322 0.000 1.040 110 D HN 0.840 nan 8.370 nan 0.000 0.517 111 A N 3.771 126.169 122.820 -0.704 0.000 1.978 111 A HA -0.104 4.216 4.320 0.000 0.000 0.220 111 A C 2.065 179.532 177.584 -0.195 0.000 1.170 111 A CA 1.846 53.655 52.037 -0.381 0.000 0.636 111 A CB -0.373 18.569 19.000 -0.097 0.000 0.810 111 A HN 0.621 nan 8.150 nan 0.000 0.448 112 A N -0.199 122.517 122.820 -0.174 0.000 2.019 112 A HA -0.016 4.304 4.320 0.000 0.000 0.219 112 A C 2.296 179.825 177.584 -0.092 0.000 1.164 112 A CA 2.219 54.194 52.037 -0.103 0.000 0.644 112 A CB -0.482 18.465 19.000 -0.089 0.000 0.805 112 A HN 1.047 nan 8.150 nan 0.000 0.449 113 S N -3.211 112.411 115.700 -0.130 0.000 2.559 113 S HA 0.247 4.717 4.470 0.000 0.000 0.226 113 S C 0.515 175.072 174.600 -0.073 0.000 1.030 113 S CA 0.947 59.093 58.200 -0.090 0.000 0.956 113 S CB 0.373 63.517 63.200 -0.092 0.000 0.900 113 S HN 0.460 nan 8.310 nan 0.000 0.510 114 D N 0.841 121.169 120.400 -0.119 0.000 3.028 114 D HA -0.156 4.484 4.640 0.000 0.000 0.207 114 D C 0.155 176.492 176.300 0.061 0.000 1.100 114 D CA 0.941 54.959 54.000 0.029 0.000 0.995 114 D CB -1.571 39.295 40.800 0.110 0.000 1.108 114 D HN 0.844 nan 8.370 nan 0.000 0.421 115 A N 0.178 122.945 122.820 -0.088 0.000 2.425 115 A HA 0.539 4.859 4.320 0.000 0.000 0.249 115 A C 0.211 177.785 177.584 -0.017 0.000 1.084 115 A CA 0.032 52.039 52.037 -0.051 0.000 0.781 115 A CB 0.457 19.407 19.000 -0.083 0.000 1.019 115 A HN 0.302 nan 8.150 nan 0.000 0.490 116 L N 2.323 123.547 121.223 0.001 0.000 2.296 116 L HA 0.489 4.829 4.340 0.000 0.000 0.286 116 L C -0.108 176.688 176.870 -0.123 0.000 1.023 116 L CA -0.126 54.702 54.840 -0.020 0.000 0.812 116 L CB 2.059 44.087 42.059 -0.052 0.000 1.223 116 L HN 0.723 nan 8.230 nan 0.000 0.421 117 T N 2.040 116.514 114.554 -0.134 0.000 2.861 117 T HA 0.597 4.947 4.350 0.000 0.000 0.287 117 T C -0.235 174.324 174.700 -0.235 0.000 1.003 117 T CA -0.562 61.437 62.100 -0.168 0.000 0.977 117 T CB 1.876 70.680 68.868 -0.107 0.000 0.996 117 T HN 0.593 nan 8.240 nan 0.000 0.448 118 A N 2.025 124.633 122.820 -0.354 0.000 2.320 118 A HA 0.565 4.885 4.320 0.000 0.000 0.287 118 A C 1.139 178.423 177.584 -0.500 0.000 1.181 118 A CA -0.510 51.172 52.037 -0.592 0.000 0.831 118 A CB 0.005 18.393 19.000 -1.021 0.000 1.102 118 A HN 1.060 nan 8.150 nan 0.000 0.513 119 V N 0.246 119.963 119.914 -0.329 0.000 3.451 119 V HA 0.660 4.780 4.120 0.000 0.000 0.288 119 V C 0.547 176.608 176.094 -0.055 0.000 1.502 119 V CA 0.623 62.876 62.300 -0.080 0.000 1.026 119 V CB -0.309 31.477 31.823 -0.061 0.000 0.840 119 V HN 1.469 nan 8.190 nan 0.000 0.437 120 G N -0.563 108.116 108.800 -0.201 0.000 2.495 120 G HA2 0.587 4.547 3.960 0.000 0.000 0.294 120 G HA3 0.587 4.547 3.960 0.000 0.000 0.294 120 G C -2.014 172.648 174.900 -0.396 0.000 1.397 120 G CA -0.134 44.592 45.100 -0.623 0.000 0.790 120 G HN 0.428 nan 8.290 nan 0.000 0.486 121 V N 0.528 120.102 119.914 -0.567 0.000 2.638 121 V HA 0.546 4.666 4.120 0.000 0.000 0.306 121 V C -1.399 174.633 176.094 -0.104 0.000 1.052 121 V CA -0.651 61.559 62.300 -0.150 0.000 0.885 121 V CB 1.987 33.847 31.823 0.060 0.000 0.999 121 V HN 0.802 nan 8.190 nan 0.000 0.424 122 D N 3.116 123.478 120.400 -0.063 0.000 2.427 122 D HA 0.653 5.293 4.640 0.000 0.000 0.226 122 D C 0.146 176.449 176.300 0.005 0.000 1.076 122 D CA 1.120 55.104 54.000 -0.026 0.000 0.849 122 D CB 1.103 41.881 40.800 -0.037 0.000 1.052 122 D HN 1.095 nan 8.370 nan 0.000 0.515 123 G N 1.834 110.651 108.800 0.028 0.000 2.459 123 G HA2 0.135 4.095 3.960 0.000 0.000 0.685 123 G HA3 0.135 4.095 3.960 0.000 0.000 0.685 123 G C -1.856 173.069 174.900 0.042 0.000 1.303 123 G CA -0.783 44.337 45.100 0.034 0.000 0.907 123 G HN 0.581 nan 8.290 nan 0.000 0.632 124 L N 1.249 122.494 121.223 0.037 0.000 2.272 124 L HA 0.756 5.096 4.340 0.000 0.000 0.289 124 L C 0.637 177.522 176.870 0.024 0.000 1.032 124 L CA -0.983 53.877 54.840 0.032 0.000 0.810 124 L CB 0.871 42.941 42.059 0.019 0.000 1.205 124 L HN 0.574 nan 8.230 nan 0.000 0.422 125 I N 4.922 125.504 120.570 0.021 0.000 2.752 125 I HA -0.062 4.108 4.170 0.000 0.000 0.287 125 I C -0.088 176.041 176.117 0.020 0.000 1.188 125 I CA 0.077 61.390 61.300 0.022 0.000 1.427 125 I CB 0.128 38.135 38.000 0.012 0.000 1.365 125 I HN 0.617 nan 8.210 nan 0.000 0.585 126 Y N 5.699 125.978 120.300 -0.034 0.000 2.805 126 Y HA 0.153 4.703 4.550 0.000 0.000 0.337 126 Y C 1.270 177.154 175.900 -0.026 0.000 1.252 126 Y CA 0.730 58.816 58.100 -0.024 0.000 1.515 126 Y CB 0.416 38.862 38.460 -0.024 0.000 1.305 126 Y HN 0.816 nan 8.280 nan 0.000 0.600 127 G N 4.576 112.572 108.800 -1.340 0.000 2.176 127 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 127 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 127 G C -0.330 174.298 174.900 -0.453 0.000 1.024 127 G CA 0.352 44.762 45.100 -1.149 0.000 0.755 127 G HN 0.988 nan 8.290 nan 0.000 0.507 128 R N -1.966 118.348 120.500 -0.309 0.000 2.707 128 R HA 0.680 5.020 4.340 0.000 0.000 0.272 128 R C 0.504 176.721 176.300 -0.137 0.000 1.011 128 R CA -0.732 55.261 56.100 -0.179 0.000 0.893 128 R CB 0.837 31.058 30.300 -0.132 0.000 1.233 128 R HN 0.001 nan 8.270 nan 0.000 0.464 129 Q N 0.866 120.602 119.800 -0.107 0.000 2.311 129 Q HA 0.135 4.475 4.340 0.000 0.000 0.203 129 Q C -0.529 175.429 176.000 -0.069 0.000 0.954 129 Q CA 1.358 57.111 55.803 -0.082 0.000 0.885 129 Q CB 0.455 29.150 28.738 -0.071 0.000 0.963 129 Q HN 0.670 nan 8.270 nan 0.000 0.471 130 A N 0.063 122.837 122.820 -0.077 0.000 2.572 130 A HA 0.459 4.779 4.320 0.000 0.000 0.295 130 A C -0.043 177.491 177.584 -0.083 0.000 1.072 130 A CA -0.576 51.417 52.037 -0.073 0.000 0.691 130 A CB 0.720 19.666 19.000 -0.089 0.000 1.291 130 A HN 0.104 nan 8.150 nan 0.000 0.404 131 N N -0.320 118.342 118.700 -0.063 0.000 2.205 131 N HA -0.080 4.660 4.740 0.000 0.000 0.186 131 N C 0.335 175.761 175.510 -0.140 0.000 1.015 131 N CA 1.353 54.378 53.050 -0.042 0.000 0.862 131 N CB -0.017 38.546 38.487 0.126 0.000 0.986 131 N HN 0.404 nan 8.380 nan 0.000 0.429 132 V N 1.984 121.753 119.914 -0.241 0.000 2.347 132 V HA 0.319 4.439 4.120 0.000 0.000 0.280 132 V C 0.581 176.572 176.094 -0.171 0.000 1.021 132 V CA -0.566 61.579 62.300 -0.258 0.000 0.847 132 V CB 1.480 33.076 31.823 -0.378 0.000 0.990 132 V HN -0.027 nan 8.190 nan 0.000 0.444 133 I N 0.000 120.489 120.570 -0.135 0.000 2.984 133 I HA 0.000 4.170 4.170 0.000 0.000 0.288 133 I CA 0.000 61.238 61.300 -0.103 0.000 1.566 133 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494