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 3c0v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKEFNTQTE LSVRLEALWA VLSKDFITVV PKVLPHIVKD VQLIEGDGGV DATA SEQUENCE GTILIFNFLP EVSPSYQREE ITEFDESSHE IGLQVIEGGY LSQGLSYYKT DATA SEQUENCE TFKLSEIEED KTLVNVKISY DHDSDIEEKV TPTKTSQSTL MYLRRLERYL DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.118 176.300 -0.303 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.211 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 V N 2.595 122.295 119.914 -0.356 0.000 2.637 2 V HA 0.333 4.446 4.120 -0.011 0.000 0.296 2 V C 0.160 176.005 176.094 -0.414 0.000 1.046 2 V CA 0.143 62.163 62.300 -0.468 0.000 1.066 2 V CB 1.067 32.518 31.823 -0.621 0.000 0.968 2 V HN 0.744 nan 8.190 nan 0.000 0.483 3 K N 3.549 123.597 120.400 -0.588 0.000 2.238 3 K HA 0.635 4.948 4.320 -0.011 0.000 0.239 3 K C -0.370 176.000 176.600 -0.384 0.000 0.987 3 K CA -0.752 55.218 56.287 -0.528 0.000 0.857 3 K CB 1.882 33.943 32.500 -0.732 0.000 1.154 3 K HN 0.884 nan 8.250 nan 0.000 0.439 4 E N 1.031 121.188 120.200 -0.071 0.000 2.312 4 E HA 0.425 4.768 4.350 -0.011 0.000 0.267 4 E C -1.542 175.252 176.600 0.322 0.000 0.894 4 E CA -0.815 55.658 56.400 0.123 0.000 0.773 4 E CB 1.662 31.379 29.700 0.028 0.000 1.241 4 E HN 0.447 nan 8.360 nan 0.000 0.432 5 F N 2.215 122.266 119.950 0.167 0.000 2.539 5 F HA 0.492 5.013 4.527 -0.011 0.000 0.318 5 F C -1.294 174.520 175.800 0.023 0.000 1.135 5 F CA -0.636 57.420 58.000 0.094 0.000 0.915 5 F CB 1.754 40.784 39.000 0.050 0.000 1.176 5 F HN 0.440 nan 8.300 nan 0.000 0.440 6 N N 3.789 122.356 118.700 -0.221 0.000 2.269 6 N HA 0.465 5.199 4.740 -0.011 0.000 0.304 6 N C -1.121 174.289 175.510 -0.166 0.000 1.072 6 N CA -0.332 52.664 53.050 -0.089 0.000 0.802 6 N CB 2.373 40.807 38.487 -0.089 0.000 1.348 6 N HN 0.698 nan 8.380 nan 0.000 0.484 7 T N -0.224 114.347 114.554 0.028 0.000 2.671 7 T HA 0.472 4.815 4.350 -0.011 0.000 0.300 7 T C -1.945 172.793 174.700 0.063 0.000 1.238 7 T CA -0.469 61.660 62.100 0.048 0.000 1.020 7 T CB 1.643 70.635 68.868 0.206 0.000 1.503 7 T HN 0.658 nan 8.240 nan 0.000 0.497 8 Q N -0.047 119.794 119.800 0.069 0.000 2.633 8 Q HA 0.659 4.992 4.340 -0.011 0.000 0.289 8 Q C -1.770 174.275 176.000 0.073 0.000 0.940 8 Q CA -0.961 54.885 55.803 0.071 0.000 0.785 8 Q CB 1.758 30.523 28.738 0.046 0.000 1.467 8 Q HN 0.633 nan 8.270 nan 0.000 0.401 9 T N -0.298 114.303 114.554 0.077 0.000 2.982 9 T HA 0.302 4.645 4.350 -0.011 0.000 0.321 9 T C -1.913 172.821 174.700 0.056 0.000 1.229 9 T CA -0.483 61.657 62.100 0.066 0.000 1.044 9 T CB 2.029 70.943 68.868 0.078 0.000 1.184 9 T HN 0.634 nan 8.240 nan 0.000 0.477 10 E N 4.281 124.506 120.200 0.041 0.000 2.156 10 E HA 0.570 4.913 4.350 -0.011 0.000 0.279 10 E C -1.023 175.594 176.600 0.029 0.000 0.965 10 E CA -0.591 55.828 56.400 0.032 0.000 0.789 10 E CB 0.721 30.435 29.700 0.024 0.000 1.098 10 E HN 0.525 nan 8.360 nan 0.000 0.397 11 L N 3.030 124.269 121.223 0.027 0.000 2.346 11 L HA 0.324 4.657 4.340 -0.011 0.000 0.274 11 L C 0.119 176.999 176.870 0.016 0.000 1.007 11 L CA -0.854 53.999 54.840 0.022 0.000 0.818 11 L CB 2.074 44.145 42.059 0.020 0.000 1.284 11 L HN 0.489 nan 8.230 nan 0.000 0.424 12 S N 2.540 118.249 115.700 0.015 0.000 3.983 12 S HA 0.309 4.772 4.470 -0.011 0.000 0.194 12 S C -0.186 174.423 174.600 0.013 0.000 1.464 12 S CA -0.458 57.750 58.200 0.013 0.000 1.021 12 S CB -0.581 62.626 63.200 0.012 0.000 1.424 12 S HN 0.405 nan 8.310 nan 0.000 0.473 13 V N -1.130 118.792 119.914 0.014 0.000 3.049 13 V HA 0.621 4.734 4.120 -0.011 0.000 0.309 13 V C -0.489 175.613 176.094 0.013 0.000 1.148 13 V CA -1.597 60.713 62.300 0.017 0.000 0.990 13 V CB 1.471 33.307 31.823 0.022 0.000 1.039 13 V HN 0.191 nan 8.190 nan 0.000 0.430 14 R N 1.454 121.963 120.500 0.015 0.000 2.590 14 R HA 0.283 4.616 4.340 -0.011 0.000 0.274 14 R C 1.097 177.401 176.300 0.006 0.000 1.061 14 R CA -0.089 56.017 56.100 0.009 0.000 1.081 14 R CB 1.011 31.321 30.300 0.017 0.000 0.984 14 R HN 0.960 nan 8.270 nan 0.000 0.448 15 L N 2.131 123.340 121.223 -0.025 0.000 2.012 15 L HA -0.218 4.115 4.340 -0.011 0.000 0.210 15 L C 1.955 178.816 176.870 -0.015 0.000 1.073 15 L CA 1.708 56.508 54.840 -0.067 0.000 0.748 15 L CB -0.018 41.932 42.059 -0.182 0.000 0.891 15 L HN 0.527 nan 8.230 nan 0.000 0.431 16 E N 0.020 120.227 120.200 0.012 0.000 2.106 16 E HA -0.183 4.160 4.350 -0.011 0.000 0.192 16 E C 2.172 178.858 176.600 0.143 0.000 0.984 16 E CA 1.220 57.685 56.400 0.109 0.000 0.806 16 E CB -0.312 29.447 29.700 0.098 0.000 0.750 16 E HN 0.653 nan 8.360 nan 0.000 0.458 17 A N 0.959 123.832 122.820 0.089 0.000 1.898 17 A HA -0.137 4.176 4.320 -0.011 0.000 0.216 17 A C 2.235 179.868 177.584 0.082 0.000 1.181 17 A CA 1.153 53.239 52.037 0.082 0.000 0.620 17 A CB -0.516 18.521 19.000 0.062 0.000 0.819 17 A HN 0.247 nan 8.150 nan 0.000 0.442 18 L N -1.066 120.205 121.223 0.081 0.000 2.056 18 L HA -0.082 4.251 4.340 -0.011 0.000 0.207 18 L C 2.253 179.190 176.870 0.111 0.000 1.078 18 L CA 1.799 56.677 54.840 0.063 0.000 0.749 18 L CB -0.660 41.429 42.059 0.050 0.000 0.901 18 L HN 0.685 nan 8.230 nan 0.000 0.433 19 W N 0.335 121.615 121.300 -0.033 0.000 2.338 19 W HA -0.310 4.345 4.660 -0.009 0.000 0.304 19 W C 2.162 178.713 176.519 0.054 0.000 1.212 19 W CA 1.812 59.161 57.345 0.007 0.000 1.264 19 W CB -0.129 29.354 29.460 0.039 0.000 1.142 19 W HN 0.364 nan 8.180 nan 0.000 0.512 20 A N 0.171 122.990 122.820 -0.002 0.000 1.883 20 A HA -0.236 4.077 4.320 -0.011 0.000 0.217 20 A C 2.048 179.554 177.584 -0.129 0.000 1.186 20 A CA 2.251 54.232 52.037 -0.093 0.000 0.624 20 A CB -1.372 17.642 19.000 0.023 0.000 0.822 20 A HN 0.236 nan 8.150 nan 0.000 0.444 21 V N -0.858 119.011 119.914 -0.075 0.000 2.488 21 V HA -0.101 4.013 4.120 -0.011 0.000 0.246 21 V C 2.298 178.369 176.094 -0.038 0.000 1.046 21 V CA 1.954 64.210 62.300 -0.073 0.000 1.053 21 V CB -0.185 31.581 31.823 -0.095 0.000 0.679 21 V HN 0.505 nan 8.190 nan 0.000 0.458 22 L N 0.783 121.936 121.223 -0.118 0.000 2.056 22 L HA -0.072 4.262 4.340 -0.011 0.000 0.207 22 L C 2.627 179.409 176.870 -0.146 0.000 1.078 22 L CA 2.713 57.453 54.840 -0.165 0.000 0.749 22 L CB -0.454 41.464 42.059 -0.235 0.000 0.901 22 L HN 0.584 nan 8.230 nan 0.000 0.433 23 S N -2.851 112.627 115.700 -0.370 0.000 2.492 23 S HA 0.097 4.560 4.470 -0.011 0.000 0.218 23 S C 1.665 176.313 174.600 0.081 0.000 1.016 23 S CA 0.214 58.164 58.200 -0.417 0.000 0.916 23 S CB 0.160 62.421 63.200 -1.565 0.000 0.791 23 S HN 0.474 nan 8.310 nan 0.000 0.513 24 K N -0.135 120.248 120.400 -0.028 0.000 2.631 24 K HA 0.246 4.559 4.320 -0.011 0.000 0.200 24 K C -0.086 176.290 176.600 -0.373 0.000 1.481 24 K CA 0.444 56.655 56.287 -0.127 0.000 1.087 24 K CB 0.481 32.915 32.500 -0.110 0.000 1.502 24 K HN 0.074 nan 8.250 nan 0.000 0.560 25 D N 0.911 121.148 120.400 -0.272 0.000 2.388 25 D HA 0.056 4.689 4.640 -0.011 0.000 0.221 25 D C 0.823 176.936 176.300 -0.311 0.000 1.133 25 D CA -0.015 53.815 54.000 -0.283 0.000 0.831 25 D CB 0.143 40.864 40.800 -0.133 0.000 0.962 25 D HN 0.178 nan 8.370 nan 0.000 0.502 26 F N -0.719 119.184 119.950 -0.078 0.000 2.661 26 F HA 0.095 4.616 4.527 -0.011 0.000 0.298 26 F C 1.728 177.502 175.800 -0.044 0.000 1.137 26 F CA -0.044 57.925 58.000 -0.051 0.000 1.454 26 F CB -0.496 38.514 39.000 0.017 0.000 1.103 26 F HN -0.151 nan 8.300 nan 0.000 0.577 27 I N 1.903 122.259 120.570 -0.356 0.000 2.163 27 I HA -0.270 3.894 4.170 -0.011 0.000 0.243 27 I C 2.635 178.721 176.117 -0.052 0.000 1.085 27 I CA 2.333 63.547 61.300 -0.144 0.000 1.347 27 I CB -1.605 36.240 38.000 -0.258 0.000 1.044 27 I HN 0.434 nan 8.210 nan 0.000 0.408 28 T N -2.015 112.497 114.554 -0.070 0.000 3.043 28 T HA 0.055 4.399 4.350 -0.011 0.000 0.263 28 T C 1.844 176.552 174.700 0.013 0.000 1.094 28 T CA 0.500 62.589 62.100 -0.017 0.000 1.127 28 T CB -0.478 68.385 68.868 -0.007 0.000 0.905 28 T HN 0.090 nan 8.240 nan 0.000 0.490 29 V N 1.309 121.206 119.914 -0.028 0.000 2.407 29 V HA -0.056 4.057 4.120 -0.011 0.000 0.245 29 V C 2.878 178.996 176.094 0.040 0.000 1.041 29 V CA 0.929 63.162 62.300 -0.111 0.000 1.040 29 V CB -0.596 31.004 31.823 -0.372 0.000 0.671 29 V HN 0.346 nan 8.190 nan 0.000 0.455 30 V N 0.715 120.721 119.914 0.152 0.000 2.282 30 V HA -0.195 3.919 4.120 -0.011 0.000 0.249 30 V C 0.094 176.287 176.094 0.165 0.000 1.057 30 V CA 2.761 65.199 62.300 0.229 0.000 1.032 30 V CB -1.842 30.143 31.823 0.271 0.000 0.645 30 V HN 0.520 nan 8.190 nan 0.000 0.447 31 P HA -0.096 nan 4.420 nan 0.000 0.219 31 P C 1.560 178.925 177.300 0.109 0.000 1.150 31 P CA 1.245 64.406 63.100 0.102 0.000 0.814 31 P CB -0.018 31.726 31.700 0.074 0.000 0.787 32 K N -0.360 120.112 120.400 0.121 0.000 2.097 32 K HA -0.067 4.247 4.320 -0.011 0.000 0.205 32 K C 1.811 178.516 176.600 0.175 0.000 1.050 32 K CA 1.566 57.943 56.287 0.148 0.000 0.938 32 K CB -0.464 32.151 32.500 0.192 0.000 0.718 32 K HN 0.117 nan 8.250 nan 0.000 0.442 33 V N -1.943 118.080 119.914 0.182 0.000 3.174 33 V HA 0.137 4.250 4.120 -0.011 0.000 0.254 33 V C 0.864 177.100 176.094 0.236 0.000 1.120 33 V CA 0.544 62.968 62.300 0.207 0.000 1.114 33 V CB -0.133 31.802 31.823 0.186 0.000 0.756 33 V HN 0.061 nan 8.190 nan 0.000 0.467 34 L N 2.147 123.484 121.223 0.190 0.000 2.935 34 L HA 0.406 4.739 4.340 -0.011 0.000 0.243 34 L C -1.487 175.368 176.870 -0.026 0.000 1.313 34 L CA -1.074 53.816 54.840 0.083 0.000 0.969 34 L CB 0.910 42.952 42.059 -0.029 0.000 1.320 34 L HN 0.144 nan 8.230 nan 0.000 0.511 35 P HA -0.156 nan 4.420 nan 0.000 0.230 35 P C 0.865 178.208 177.300 0.073 0.000 1.158 35 P CA 1.229 64.388 63.100 0.098 0.000 0.769 35 P CB -0.107 31.673 31.700 0.133 0.000 0.807 36 H N -2.272 116.826 119.070 0.048 0.000 2.539 36 H HA 0.287 4.836 4.556 -0.011 0.000 0.267 36 H C 1.541 176.874 175.328 0.007 0.000 0.982 36 H CA 0.032 56.094 56.048 0.025 0.000 1.146 36 H CB -0.491 29.279 29.762 0.013 0.000 1.382 36 H HN 0.160 nan 8.280 nan 0.000 0.577 37 I N -0.728 119.583 120.570 -0.432 0.000 3.990 37 I HA 0.140 4.304 4.170 -0.011 0.000 0.275 37 I C -0.295 175.817 176.117 -0.009 0.000 1.157 37 I CA -0.218 60.902 61.300 -0.299 0.000 1.338 37 I CB 0.839 38.564 38.000 -0.458 0.000 1.588 37 I HN -0.053 nan 8.210 nan 0.000 0.441 38 V N 3.193 123.124 119.914 0.028 0.000 2.350 38 V HA 0.190 4.304 4.120 -0.011 0.000 0.276 38 V C 0.989 177.157 176.094 0.124 0.000 1.028 38 V CA -0.241 62.180 62.300 0.201 0.000 0.860 38 V CB 1.440 33.393 31.823 0.216 0.000 0.990 38 V HN 0.240 nan 8.190 nan 0.000 0.453 39 K N 3.441 123.915 120.400 0.124 0.000 2.021 39 K HA 0.009 4.323 4.320 -0.011 0.000 0.205 39 K C 0.274 176.897 176.600 0.040 0.000 1.047 39 K CA 1.586 57.915 56.287 0.069 0.000 0.943 39 K CB 0.357 32.892 32.500 0.058 0.000 0.725 39 K HN 0.993 nan 8.250 nan 0.000 0.439 40 D N -1.955 118.454 120.400 0.016 0.000 2.615 40 D HA 0.320 4.953 4.640 -0.011 0.000 0.267 40 D C -1.444 174.797 176.300 -0.099 0.000 1.236 40 D CA -0.967 53.016 54.000 -0.028 0.000 0.839 40 D CB 1.978 42.751 40.800 -0.046 0.000 1.380 40 D HN -0.139 nan 8.370 nan 0.000 0.433 41 V N 0.497 120.318 119.914 -0.155 0.000 2.540 41 V HA 0.545 4.658 4.120 -0.011 0.000 0.302 41 V C -0.854 175.096 176.094 -0.240 0.000 1.035 41 V CA -0.767 61.332 62.300 -0.335 0.000 0.873 41 V CB 1.441 33.028 31.823 -0.393 0.000 0.992 41 V HN 0.501 nan 8.190 nan 0.000 0.428 42 Q N 3.557 123.199 119.800 -0.263 0.000 2.333 42 Q HA 0.557 4.890 4.340 -0.011 0.000 0.267 42 Q C -0.891 175.014 176.000 -0.158 0.000 1.012 42 Q CA -0.541 55.158 55.803 -0.173 0.000 0.824 42 Q CB 3.017 31.664 28.738 -0.152 0.000 1.290 42 Q HN 0.746 nan 8.270 nan 0.000 0.449 43 L N 4.926 126.083 121.223 -0.111 0.000 2.260 43 L HA 0.268 4.601 4.340 -0.011 0.000 0.289 43 L C 1.001 177.833 176.870 -0.064 0.000 1.057 43 L CA -0.089 54.708 54.840 -0.071 0.000 0.811 43 L CB 0.305 42.325 42.059 -0.064 0.000 1.184 43 L HN 0.686 nan 8.230 nan 0.000 0.429 44 I N 0.855 121.394 120.570 -0.051 0.000 4.187 44 I HA 0.350 4.514 4.170 -0.011 0.000 0.326 44 I C 0.184 176.281 176.117 -0.034 0.000 1.302 44 I CA 0.180 61.450 61.300 -0.050 0.000 1.196 44 I CB 0.357 38.323 38.000 -0.058 0.000 1.095 44 I HN 0.586 nan 8.210 nan 0.000 0.411 45 E N 1.173 121.360 120.200 -0.022 0.000 2.366 45 E HA 0.505 4.848 4.350 -0.011 0.000 0.278 45 E C -0.321 176.274 176.600 -0.009 0.000 0.923 45 E CA 0.097 56.488 56.400 -0.015 0.000 0.761 45 E CB 2.489 32.184 29.700 -0.008 0.000 1.231 45 E HN 0.401 nan 8.360 nan 0.000 0.443 46 G N 2.747 111.539 108.800 -0.014 0.000 2.685 46 G HA2 -0.170 3.783 3.960 -0.011 0.000 0.387 46 G HA3 -0.170 3.783 3.960 -0.011 0.000 0.387 46 G C -0.302 174.581 174.900 -0.028 0.000 1.324 46 G CA 0.076 45.166 45.100 -0.016 0.000 0.878 46 G HN 0.733 nan 8.290 nan 0.000 0.527 47 D N -1.545 118.831 120.400 -0.040 0.000 2.582 47 D HA 0.488 5.121 4.640 -0.011 0.000 0.246 47 D C 1.448 177.701 176.300 -0.078 0.000 1.334 47 D CA 1.140 55.105 54.000 -0.058 0.000 0.805 47 D CB 0.145 40.909 40.800 -0.060 0.000 1.087 47 D HN 2.258 nan 8.370 nan 0.000 0.499 48 G N -0.851 107.914 108.800 -0.058 0.000 2.253 48 G HA2 -0.090 3.863 3.960 -0.011 0.000 0.209 48 G HA3 -0.090 3.863 3.960 -0.011 0.000 0.209 48 G C 0.706 175.522 174.900 -0.140 0.000 0.997 48 G CA -0.029 45.036 45.100 -0.058 0.000 0.640 48 G HN 0.750 nan 8.290 nan 0.000 0.496 49 G N -0.318 108.365 108.800 -0.195 0.000 2.531 49 G HA2 0.583 4.536 3.960 -0.011 0.000 0.253 49 G HA3 0.583 4.536 3.960 -0.011 0.000 0.253 49 G C 0.454 175.330 174.900 -0.040 0.000 1.439 49 G CA 0.161 45.101 45.100 -0.267 0.000 1.056 49 G HN 0.916 nan 8.290 nan 0.000 0.555 50 V N 0.630 120.551 119.914 0.012 0.000 2.788 50 V HA 0.373 4.486 4.120 -0.011 0.000 0.307 50 V C 1.704 177.829 176.094 0.051 0.000 1.069 50 V CA 1.913 64.263 62.300 0.083 0.000 1.173 50 V CB 0.451 32.334 31.823 0.100 0.000 0.925 50 V HN 1.837 nan 8.190 nan 0.000 0.492 51 G N 3.493 112.332 108.800 0.065 0.000 2.199 51 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.254 51 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.254 51 G C 0.384 175.309 174.900 0.043 0.000 0.982 51 G CA 0.192 45.320 45.100 0.047 0.000 0.632 51 G HN 0.785 nan 8.290 nan 0.000 0.529 52 T N 1.374 115.959 114.554 0.052 0.000 2.928 52 T HA 0.469 4.812 4.350 -0.011 0.000 0.305 52 T C 0.618 175.355 174.700 0.061 0.000 1.035 52 T CA 0.558 62.690 62.100 0.053 0.000 1.145 52 T CB 0.931 69.845 68.868 0.077 0.000 0.963 52 T HN 0.339 nan 8.240 nan 0.000 0.545 53 I N 3.834 124.429 120.570 0.041 0.000 2.433 53 I HA 0.437 4.600 4.170 -0.011 0.000 0.292 53 I C -0.446 175.683 176.117 0.020 0.000 1.001 53 I CA -0.786 60.536 61.300 0.038 0.000 1.119 53 I CB 1.539 39.552 38.000 0.023 0.000 1.289 53 I HN 0.319 nan 8.210 nan 0.000 0.438 54 L N 6.318 127.557 121.223 0.027 0.000 2.346 54 L HA 0.574 4.908 4.340 -0.011 0.000 0.274 54 L C -0.702 176.123 176.870 -0.076 0.000 1.007 54 L CA -0.836 53.964 54.840 -0.066 0.000 0.818 54 L CB 2.429 44.436 42.059 -0.086 0.000 1.284 54 L HN 0.379 nan 8.230 nan 0.000 0.424 55 I N 2.515 122.970 120.570 -0.192 0.000 2.378 55 I HA 0.334 4.497 4.170 -0.011 0.000 0.291 55 I C -0.649 175.271 176.117 -0.328 0.000 0.992 55 I CA -0.252 60.966 61.300 -0.137 0.000 1.154 55 I CB 1.553 39.468 38.000 -0.142 0.000 1.315 55 I HN 0.378 nan 8.210 nan 0.000 0.448 56 F N 5.165 124.996 119.950 -0.198 0.000 2.385 56 F HA 0.337 4.859 4.527 -0.008 0.000 0.360 56 F C 0.881 176.377 175.800 -0.506 0.000 1.122 56 F CA -0.599 57.217 58.000 -0.307 0.000 1.090 56 F CB 0.667 39.468 39.000 -0.332 0.000 1.150 56 F HN 0.356 nan 8.300 nan 0.000 0.472 57 N N 3.703 122.273 118.700 -0.216 0.000 2.444 57 N HA 0.259 4.992 4.740 -0.011 0.000 0.271 57 N C -0.611 174.815 175.510 -0.140 0.000 1.069 57 N CA -0.105 52.825 53.050 -0.201 0.000 0.965 57 N CB 0.966 39.395 38.487 -0.097 0.000 1.092 57 N HN 0.238 nan 8.380 nan 0.000 0.476 58 F N 0.921 120.914 119.950 0.072 0.000 2.375 58 F HA 0.423 4.944 4.527 -0.010 0.000 0.317 58 F C 1.199 177.007 175.800 0.014 0.000 1.124 58 F CA -0.874 57.139 58.000 0.021 0.000 1.050 58 F CB 0.274 39.264 39.000 -0.016 0.000 1.314 58 F HN 0.095 nan 8.300 nan 0.000 0.511 59 L N 2.286 123.645 121.223 0.226 0.000 2.483 59 L HA 0.050 4.383 4.340 -0.011 0.000 0.276 59 L C -1.334 175.600 176.870 0.107 0.000 1.213 59 L CA -1.271 53.640 54.840 0.118 0.000 0.843 59 L CB -0.032 42.070 42.059 0.072 0.000 1.107 59 L HN 0.384 nan 8.230 nan 0.000 0.487 60 P HA -0.225 nan 4.420 nan 0.000 0.218 60 P C 0.838 178.172 177.300 0.056 0.000 1.152 60 P CA 1.339 64.475 63.100 0.061 0.000 0.857 60 P CB 0.197 31.923 31.700 0.043 0.000 0.787 61 E N -1.337 118.891 120.200 0.046 0.000 2.347 61 E HA -0.022 4.321 4.350 -0.011 0.000 0.196 61 E C 0.473 177.089 176.600 0.027 0.000 1.008 61 E CA 0.316 56.735 56.400 0.031 0.000 0.852 61 E CB -0.571 29.142 29.700 0.021 0.000 0.783 61 E HN 0.090 nan 8.360 nan 0.000 0.505 62 V N 0.866 120.806 119.914 0.043 0.000 2.530 62 V HA 0.254 4.367 4.120 -0.011 0.000 0.282 62 V C 0.112 176.243 176.094 0.062 0.000 1.048 62 V CA -0.379 61.937 62.300 0.027 0.000 0.997 62 V CB 1.504 33.331 31.823 0.007 0.000 0.987 62 V HN 0.012 nan 8.190 nan 0.000 0.477 63 S N 5.951 121.663 115.700 0.020 0.000 2.647 63 S HA 0.613 5.076 4.470 -0.011 0.000 0.300 63 S C -2.261 172.333 174.600 -0.009 0.000 1.129 63 S CA -1.127 57.087 58.200 0.023 0.000 1.029 63 S CB 1.486 64.695 63.200 0.014 0.000 1.007 63 S HN 0.748 nan 8.310 nan 0.000 0.484 64 P HA 0.204 nan 4.420 nan 0.000 0.272 64 P C 0.474 177.839 177.300 0.108 0.000 1.230 64 P CA -0.385 62.698 63.100 -0.028 0.000 0.788 64 P CB 0.872 32.466 31.700 -0.176 0.000 0.949 65 S N 0.297 116.064 115.700 0.112 0.000 2.593 65 S HA 0.084 4.547 4.470 -0.011 0.000 0.217 65 S C 0.406 175.107 174.600 0.168 0.000 0.966 65 S CA -0.127 58.212 58.200 0.231 0.000 0.914 65 S CB -1.048 62.277 63.200 0.208 0.000 0.776 65 S HN 0.641 nan 8.310 nan 0.000 0.523 66 Y N -1.332 118.894 120.300 -0.123 0.000 2.689 66 Y HA 0.692 5.237 4.550 -0.008 0.000 0.333 66 Y C -1.232 174.441 175.900 -0.378 0.000 1.208 66 Y CA -1.373 56.418 58.100 -0.516 0.000 1.055 66 Y CB 0.770 39.063 38.460 -0.278 0.000 1.304 66 Y HN 0.125 nan 8.280 nan 0.000 0.455 67 Q N 2.455 122.067 119.800 -0.314 0.000 2.315 67 Q HA 0.475 4.808 4.340 -0.011 0.000 0.273 67 Q C -1.875 174.203 176.000 0.129 0.000 1.053 67 Q CA -0.991 54.740 55.803 -0.119 0.000 0.817 67 Q CB 2.588 31.252 28.738 -0.124 0.000 1.326 67 Q HN 0.929 nan 8.270 nan 0.000 0.423 68 R N 2.835 123.421 120.500 0.143 0.000 2.255 68 R HA 0.363 4.696 4.340 -0.011 0.000 0.326 68 R C -0.978 175.391 176.300 0.115 0.000 0.986 68 R CA -0.050 56.140 56.100 0.149 0.000 0.847 68 R CB 1.152 31.534 30.300 0.136 0.000 1.111 68 R HN 0.689 nan 8.270 nan 0.000 0.452 69 E N 2.329 122.625 120.200 0.160 0.000 2.277 69 E HA 0.193 4.536 4.350 -0.011 0.000 0.266 69 E C -1.303 175.362 176.600 0.109 0.000 0.901 69 E CA -0.827 55.650 56.400 0.128 0.000 0.782 69 E CB 2.702 32.508 29.700 0.176 0.000 1.228 69 E HN 0.510 nan 8.360 nan 0.000 0.424 70 E N 2.291 122.539 120.200 0.081 0.000 2.248 70 E HA 0.308 4.651 4.350 -0.011 0.000 0.267 70 E C -0.967 175.686 176.600 0.089 0.000 0.877 70 E CA -0.622 55.823 56.400 0.076 0.000 0.759 70 E CB 1.222 30.955 29.700 0.055 0.000 1.182 70 E HN 0.424 nan 8.360 nan 0.000 0.418 71 I N 4.763 125.398 120.570 0.109 0.000 2.421 71 I HA 0.022 4.185 4.170 -0.011 0.000 0.291 71 I C 1.251 177.450 176.117 0.137 0.000 1.089 71 I CA 0.224 61.611 61.300 0.147 0.000 1.354 71 I CB 0.728 38.848 38.000 0.199 0.000 1.413 71 I HN 0.694 nan 8.210 nan 0.000 0.513 72 T N 1.492 116.124 114.554 0.130 0.000 3.015 72 T HA 0.156 4.500 4.350 -0.011 0.000 0.250 72 T C 0.424 175.205 174.700 0.135 0.000 1.057 72 T CA -0.092 62.075 62.100 0.111 0.000 1.066 72 T CB 0.228 69.145 68.868 0.082 0.000 0.959 72 T HN 0.612 nan 8.240 nan 0.000 0.488 73 E N 0.274 120.578 120.200 0.173 0.000 2.390 73 E HA 0.578 4.921 4.350 -0.011 0.000 0.277 73 E C -1.946 174.832 176.600 0.296 0.000 0.939 73 E CA -1.188 55.333 56.400 0.201 0.000 0.769 73 E CB 1.973 31.761 29.700 0.147 0.000 1.251 73 E HN 0.245 nan 8.360 nan 0.000 0.450 74 F N 1.091 121.134 119.950 0.155 0.000 2.839 74 F HA 0.282 4.803 4.527 -0.011 0.000 0.344 74 F C -1.912 174.001 175.800 0.189 0.000 1.242 74 F CA -0.484 57.645 58.000 0.215 0.000 1.091 74 F CB 1.699 40.809 39.000 0.183 0.000 1.374 74 F HN 0.515 nan 8.300 nan 0.000 0.553 75 D N 4.035 124.525 120.400 0.151 0.000 2.505 75 D HA 0.204 4.837 4.640 -0.011 0.000 0.250 75 D C 0.566 176.838 176.300 -0.047 0.000 1.164 75 D CA -0.206 53.868 54.000 0.123 0.000 0.870 75 D CB 1.673 42.486 40.800 0.021 0.000 1.160 75 D HN 0.593 nan 8.370 nan 0.000 0.549 76 E N 1.788 122.063 120.200 0.126 0.000 2.106 76 E HA -0.152 4.191 4.350 -0.011 0.000 0.192 76 E C 1.531 177.828 176.600 -0.505 0.000 0.984 76 E CA 1.740 58.137 56.400 -0.005 0.000 0.806 76 E CB 0.153 30.033 29.700 0.301 0.000 0.750 76 E HN 0.416 nan 8.360 nan 0.000 0.458 77 S N -0.725 114.774 115.700 -0.336 0.000 2.406 77 S HA -0.101 4.362 4.470 -0.011 0.000 0.228 77 S C 1.995 176.280 174.600 -0.525 0.000 1.020 77 S CA 0.949 58.914 58.200 -0.391 0.000 0.965 77 S CB -0.342 62.758 63.200 -0.168 0.000 0.798 77 S HN 0.278 nan 8.310 nan 0.000 0.488 78 S N -0.175 115.263 115.700 -0.437 0.000 2.540 78 S HA 0.207 4.670 4.470 -0.011 0.000 0.218 78 S C 0.021 174.401 174.600 -0.366 0.000 0.977 78 S CA -0.101 57.920 58.200 -0.298 0.000 0.918 78 S CB -0.833 62.281 63.200 -0.143 0.000 0.806 78 S HN 0.625 nan 8.310 nan 0.000 0.496 79 H N 0.714 119.393 119.070 -0.651 0.000 2.748 79 H HA -0.123 4.426 4.556 -0.012 0.000 0.322 79 H C -0.211 174.753 175.328 -0.607 0.000 1.208 79 H CA 1.080 56.357 56.048 -1.285 0.000 1.151 79 H CB -1.676 27.492 29.762 -0.991 0.000 1.505 79 H HN 0.722 nan 8.280 nan 0.000 0.429 80 E N 0.878 120.934 120.200 -0.240 0.000 2.222 80 E HA 0.678 5.021 4.350 -0.011 0.000 0.267 80 E C -0.835 175.880 176.600 0.193 0.000 0.884 80 E CA -1.097 55.349 56.400 0.076 0.000 0.764 80 E CB 1.730 31.448 29.700 0.030 0.000 1.169 80 E HN 0.350 nan 8.360 nan 0.000 0.413 81 I N 2.925 123.662 120.570 0.277 0.000 2.607 81 I HA 0.638 4.801 4.170 -0.011 0.000 0.290 81 I C -1.047 175.230 176.117 0.266 0.000 1.129 81 I CA -0.507 60.913 61.300 0.201 0.000 1.042 81 I CB 1.751 39.796 38.000 0.074 0.000 1.242 81 I HN 0.628 nan 8.210 nan 0.000 0.421 82 G N 7.227 116.152 108.800 0.207 0.000 2.513 82 G HA2 0.712 4.665 3.960 -0.011 0.000 0.317 82 G HA3 0.712 4.665 3.960 -0.011 0.000 0.317 82 G C -1.899 173.092 174.900 0.152 0.000 1.277 82 G CA -0.475 44.723 45.100 0.163 0.000 0.955 82 G HN 0.446 nan 8.290 nan 0.000 0.484 83 L N 1.035 122.333 121.223 0.125 0.000 2.376 83 L HA 0.470 4.803 4.340 -0.011 0.000 0.275 83 L C -0.013 176.889 176.870 0.053 0.000 0.987 83 L CA -0.457 54.444 54.840 0.102 0.000 0.828 83 L CB 2.400 44.529 42.059 0.117 0.000 1.249 83 L HN 0.587 nan 8.230 nan 0.000 0.409 84 Q N 2.183 122.001 119.800 0.029 0.000 2.293 84 Q HA 0.551 4.884 4.340 -0.011 0.000 0.261 84 Q C -1.139 174.863 176.000 0.003 0.000 0.960 84 Q CA -0.787 54.999 55.803 -0.029 0.000 0.882 84 Q CB 1.890 30.575 28.738 -0.088 0.000 1.275 84 Q HN 0.453 nan 8.270 nan 0.000 0.445 85 V N 6.822 126.752 119.914 0.027 0.000 2.479 85 V HA 0.005 4.118 4.120 -0.011 0.000 0.281 85 V C 1.066 177.157 176.094 -0.005 0.000 1.031 85 V CA 0.514 62.828 62.300 0.023 0.000 1.038 85 V CB 0.249 32.096 31.823 0.039 0.000 0.981 85 V HN 0.836 nan 8.190 nan 0.000 0.478 86 I N 0.833 121.410 120.570 0.012 0.000 4.181 86 I HA 0.537 4.701 4.170 -0.011 0.000 0.331 86 I C 0.579 176.715 176.117 0.031 0.000 1.312 86 I CA 0.331 61.640 61.300 0.015 0.000 1.146 86 I CB 0.580 38.593 38.000 0.023 0.000 1.074 86 I HN 0.625 nan 8.210 nan 0.000 0.402 87 E N 1.190 121.410 120.200 0.033 0.000 2.378 87 E HA 0.462 4.805 4.350 -0.011 0.000 0.283 87 E C -0.169 176.408 176.600 -0.037 0.000 0.979 87 E CA 0.062 56.486 56.400 0.038 0.000 0.795 87 E CB 2.033 31.803 29.700 0.117 0.000 1.221 87 E HN 0.385 nan 8.360 nan 0.000 0.428 88 G N 1.978 110.703 108.800 -0.125 0.000 2.645 88 G HA2 0.082 4.035 3.960 -0.011 0.000 0.239 88 G HA3 0.082 4.035 3.960 -0.011 0.000 0.239 88 G C 0.697 175.471 174.900 -0.210 0.000 1.331 88 G CA 0.179 45.088 45.100 -0.319 0.000 0.890 88 G HN 1.657 nan 8.290 nan 0.000 0.572 89 G N -1.561 107.109 108.800 -0.218 0.000 2.596 89 G HA2 -0.152 3.802 3.960 -0.011 0.000 0.295 89 G HA3 -0.152 3.802 3.960 -0.011 0.000 0.295 89 G C 0.935 175.721 174.900 -0.190 0.000 1.240 89 G CA 1.605 46.579 45.100 -0.210 0.000 0.985 89 G HN 1.907 nan 8.290 nan 0.000 0.555 90 Y N 0.564 120.749 120.300 -0.191 0.000 2.241 90 Y HA -0.005 4.539 4.550 -0.010 0.000 0.286 90 Y C 2.965 178.802 175.900 -0.106 0.000 1.166 90 Y CA 1.484 59.456 58.100 -0.213 0.000 1.203 90 Y CB -0.766 37.446 38.460 -0.413 0.000 0.977 90 Y HN 0.343 nan 8.280 nan 0.000 0.529 91 L N -1.281 119.980 121.223 0.063 0.000 2.353 91 L HA -0.164 4.169 4.340 -0.011 0.000 0.220 91 L C 1.741 178.630 176.870 0.032 0.000 1.133 91 L CA 1.155 56.032 54.840 0.062 0.000 0.798 91 L CB -0.448 41.636 42.059 0.042 0.000 0.922 91 L HN 0.073 nan 8.230 nan 0.000 0.445 92 S N -1.151 114.548 115.700 -0.003 0.000 2.556 92 S HA 0.075 4.538 4.470 -0.011 0.000 0.216 92 S C 1.093 175.694 174.600 0.001 0.000 0.970 92 S CA 0.064 58.254 58.200 -0.016 0.000 0.912 92 S CB 0.249 63.409 63.200 -0.066 0.000 0.790 92 S HN 0.455 nan 8.310 nan 0.000 0.504 93 Q N -0.049 119.765 119.800 0.023 0.000 2.141 93 Q HA 0.377 4.710 4.340 -0.011 0.000 0.248 93 Q C 0.914 176.924 176.000 0.016 0.000 0.834 93 Q CA 0.033 55.846 55.803 0.017 0.000 1.096 93 Q CB 1.177 29.931 28.738 0.027 0.000 1.189 93 Q HN 0.447 nan 8.270 nan 0.000 0.471 94 G N 0.390 109.214 108.800 0.039 0.000 2.201 94 G HA2 -0.211 3.742 3.960 -0.011 0.000 0.212 94 G HA3 -0.211 3.742 3.960 -0.011 0.000 0.212 94 G C -0.191 174.780 174.900 0.118 0.000 0.994 94 G CA -0.564 44.569 45.100 0.054 0.000 0.644 94 G HN 0.193 nan 8.290 nan 0.000 0.508 95 L N 1.806 123.111 121.223 0.137 0.000 2.371 95 L HA 0.594 4.927 4.340 -0.011 0.000 0.272 95 L C 1.728 178.721 176.870 0.206 0.000 1.124 95 L CA 0.791 55.767 54.840 0.227 0.000 0.816 95 L CB 1.748 43.959 42.059 0.254 0.000 1.129 95 L HN 0.318 nan 8.230 nan 0.000 0.448 96 S N 1.328 117.167 115.700 0.231 0.000 2.511 96 S HA 0.192 4.656 4.470 -0.011 0.000 0.214 96 S C -0.133 174.622 174.600 0.258 0.000 0.997 96 S CA -0.098 58.216 58.200 0.191 0.000 0.908 96 S CB -0.028 63.258 63.200 0.142 0.000 0.803 96 S HN 0.519 nan 8.310 nan 0.000 0.504 97 Y N -0.095 120.298 120.300 0.155 0.000 2.436 97 Y HA 0.569 5.113 4.550 -0.010 0.000 0.327 97 Y C -2.151 173.909 175.900 0.266 0.000 1.138 97 Y CA -1.256 56.934 58.100 0.150 0.000 1.042 97 Y CB 1.360 39.857 38.460 0.061 0.000 1.302 97 Y HN 0.156 nan 8.280 nan 0.000 0.439 98 Y N 6.002 126.213 120.300 -0.148 0.000 2.348 98 Y HA 0.484 5.028 4.550 -0.011 0.000 0.321 98 Y C -1.640 174.174 175.900 -0.143 0.000 1.163 98 Y CA -0.859 57.259 58.100 0.030 0.000 1.070 98 Y CB 1.364 39.907 38.460 0.139 0.000 1.250 98 Y HN 0.654 nan 8.280 nan 0.000 0.425 99 K N 3.411 123.593 120.400 -0.363 0.000 2.502 99 K HA 0.743 5.056 4.320 -0.011 0.000 0.257 99 K C -1.708 174.729 176.600 -0.272 0.000 0.938 99 K CA -0.641 55.521 56.287 -0.208 0.000 0.819 99 K CB 2.163 34.600 32.500 -0.104 0.000 1.333 99 K HN 0.639 nan 8.250 nan 0.000 0.434 100 T N 1.953 116.417 114.554 -0.150 0.000 2.881 100 T HA 0.323 4.666 4.350 -0.011 0.000 0.291 100 T C -1.129 173.431 174.700 -0.233 0.000 0.990 100 T CA -0.527 61.427 62.100 -0.243 0.000 0.976 100 T CB 1.633 70.365 68.868 -0.226 0.000 0.970 100 T HN 0.475 nan 8.240 nan 0.000 0.438 101 T N 3.598 117.997 114.554 -0.257 0.000 2.779 101 T HA 0.622 4.966 4.350 -0.011 0.000 0.280 101 T C -0.796 173.781 174.700 -0.204 0.000 0.987 101 T CA -0.433 61.598 62.100 -0.115 0.000 0.966 101 T CB 0.314 69.173 68.868 -0.016 0.000 0.933 101 T HN 0.345 nan 8.240 nan 0.000 0.442 102 F N 2.379 122.388 119.950 0.098 0.000 2.469 102 F HA 0.628 5.148 4.527 -0.011 0.000 0.332 102 F C 0.436 176.310 175.800 0.123 0.000 1.103 102 F CA -1.017 57.054 58.000 0.118 0.000 0.979 102 F CB 1.665 40.752 39.000 0.145 0.000 1.137 102 F HN 0.276 nan 8.300 nan 0.000 0.463 103 K N 4.291 124.853 120.400 0.269 0.000 2.471 103 K HA 0.668 4.981 4.320 -0.011 0.000 0.252 103 K C -1.886 174.800 176.600 0.144 0.000 0.938 103 K CA -0.471 55.916 56.287 0.166 0.000 0.796 103 K CB 1.327 33.881 32.500 0.089 0.000 1.161 103 K HN 0.707 nan 8.250 nan 0.000 0.425 104 L N 2.869 124.154 121.223 0.103 0.000 2.331 104 L HA 0.599 4.933 4.340 -0.011 0.000 0.275 104 L C -0.427 176.435 176.870 -0.013 0.000 1.022 104 L CA -0.853 54.017 54.840 0.051 0.000 0.812 104 L CB 1.951 44.025 42.059 0.025 0.000 1.257 104 L HN 0.890 nan 8.230 nan 0.000 0.435 105 S N -0.084 115.603 115.700 -0.022 0.000 2.541 105 S HA 0.338 4.802 4.470 -0.011 0.000 0.271 105 S C -1.080 173.495 174.600 -0.041 0.000 1.133 105 S CA -0.960 57.221 58.200 -0.032 0.000 0.876 105 S CB 2.133 65.331 63.200 -0.003 0.000 1.105 105 S HN 0.656 nan 8.310 nan 0.000 0.470 106 E N 1.684 121.855 120.200 -0.048 0.000 2.194 106 E HA 0.351 4.695 4.350 -0.011 0.000 0.284 106 E C 0.049 176.638 176.600 -0.019 0.000 1.035 106 E CA -0.529 55.846 56.400 -0.041 0.000 0.836 106 E CB 0.512 30.183 29.700 -0.047 0.000 1.070 106 E HN 0.713 nan 8.360 nan 0.000 0.401 107 I N 3.226 123.789 120.570 -0.012 0.000 2.429 107 I HA 0.008 4.171 4.170 -0.011 0.000 0.247 107 I C 0.655 176.769 176.117 -0.004 0.000 1.099 107 I CA 0.712 62.009 61.300 -0.004 0.000 1.422 107 I CB 0.166 38.167 38.000 0.001 0.000 1.112 107 I HN 0.542 nan 8.210 nan 0.000 0.430 108 E N -0.588 119.609 120.200 -0.005 0.000 2.442 108 E HA 0.106 4.449 4.350 -0.011 0.000 0.271 108 E C 0.074 176.671 176.600 -0.005 0.000 1.002 108 E CA -0.541 55.857 56.400 -0.003 0.000 0.864 108 E CB 1.252 30.952 29.700 -0.000 0.000 1.573 108 E HN -0.005 nan 8.360 nan 0.000 0.456 109 E N 0.487 120.685 120.200 -0.003 0.000 2.097 109 E HA -0.244 4.099 4.350 -0.011 0.000 0.196 109 E C 0.180 176.779 176.600 -0.001 0.000 1.000 109 E CA 1.707 58.105 56.400 -0.002 0.000 0.804 109 E CB 0.122 29.822 29.700 0.001 0.000 0.740 109 E HN 0.333 nan 8.360 nan 0.000 0.454 110 D N 0.038 120.438 120.400 0.001 0.000 2.501 110 D HA 0.159 4.792 4.640 -0.011 0.000 0.226 110 D C -0.711 175.591 176.300 0.004 0.000 1.198 110 D CA 0.139 54.141 54.000 0.004 0.000 0.830 110 D CB 0.559 41.362 40.800 0.005 0.000 1.014 110 D HN 0.055 nan 8.370 nan 0.000 0.496 111 K N 0.220 120.620 120.400 0.001 0.000 2.463 111 K HA 0.432 4.745 4.320 -0.011 0.000 0.255 111 K C -0.730 175.870 176.600 -0.001 0.000 0.942 111 K CA -0.453 55.836 56.287 0.003 0.000 0.814 111 K CB 2.473 34.976 32.500 0.004 0.000 1.122 111 K HN -0.238 nan 8.250 nan 0.000 0.425 112 T N 2.736 117.293 114.554 0.004 0.000 2.812 112 T HA 0.277 4.620 4.350 -0.011 0.000 0.282 112 T C -0.934 173.775 174.700 0.016 0.000 0.990 112 T CA -0.673 61.427 62.100 0.000 0.000 0.960 112 T CB 1.004 69.870 68.868 -0.003 0.000 0.948 112 T HN 0.308 nan 8.240 nan 0.000 0.438 113 L N 4.949 126.182 121.223 0.016 0.000 2.305 113 L HA 0.620 4.953 4.340 -0.011 0.000 0.281 113 L C -0.836 176.068 176.870 0.056 0.000 1.085 113 L CA -0.134 54.725 54.840 0.033 0.000 0.813 113 L CB 0.752 42.826 42.059 0.025 0.000 1.157 113 L HN 0.428 nan 8.230 nan 0.000 0.436 114 V N 5.749 125.712 119.914 0.082 0.000 2.357 114 V HA 0.440 4.553 4.120 -0.011 0.000 0.284 114 V C -0.060 176.110 176.094 0.126 0.000 1.018 114 V CA -0.816 61.563 62.300 0.132 0.000 0.841 114 V CB 1.132 33.061 31.823 0.177 0.000 0.991 114 V HN 0.761 nan 8.190 nan 0.000 0.437 115 N N 3.002 121.772 118.700 0.116 0.000 2.498 115 N HA 0.549 5.282 4.740 -0.011 0.000 0.287 115 N C -0.940 174.622 175.510 0.088 0.000 1.097 115 N CA -0.216 52.884 53.050 0.084 0.000 0.973 115 N CB 2.475 40.995 38.487 0.055 0.000 1.153 115 N HN 0.391 nan 8.380 nan 0.000 0.472 116 V N 2.207 122.150 119.914 0.049 0.000 2.443 116 V HA 0.289 4.402 4.120 -0.011 0.000 0.293 116 V C -0.000 176.082 176.094 -0.019 0.000 1.021 116 V CA -0.785 61.491 62.300 -0.040 0.000 0.848 116 V CB 1.803 33.615 31.823 -0.018 0.000 0.998 116 V HN 0.527 nan 8.190 nan 0.000 0.424 117 K N 5.355 125.713 120.400 -0.069 0.000 2.307 117 K HA 0.679 4.992 4.320 -0.011 0.000 0.263 117 K C -1.273 175.296 176.600 -0.052 0.000 0.973 117 K CA -0.561 55.717 56.287 -0.015 0.000 0.846 117 K CB 1.249 33.743 32.500 -0.010 0.000 1.100 117 K HN 0.643 nan 8.250 nan 0.000 0.438 118 I N 2.925 123.510 120.570 0.025 0.000 2.339 118 I HA 0.183 4.346 4.170 -0.011 0.000 0.290 118 I C -0.410 175.748 176.117 0.069 0.000 0.994 118 I CA -0.458 60.798 61.300 -0.073 0.000 1.191 118 I CB 2.016 39.939 38.000 -0.129 0.000 1.343 118 I HN 0.513 nan 8.210 nan 0.000 0.458 119 S N 5.891 121.599 115.700 0.012 0.000 2.472 119 S HA 0.751 5.214 4.470 -0.011 0.000 0.303 119 S C -1.064 173.683 174.600 0.245 0.000 1.099 119 S CA -0.550 57.728 58.200 0.130 0.000 1.077 119 S CB 1.293 64.589 63.200 0.161 0.000 1.031 119 S HN 0.545 nan 8.310 nan 0.000 0.487 120 Y N -0.334 120.018 120.300 0.088 0.000 2.677 120 Y HA 0.826 5.369 4.550 -0.011 0.000 0.334 120 Y C -1.451 174.507 175.900 0.095 0.000 1.196 120 Y CA -1.045 57.172 58.100 0.194 0.000 1.059 120 Y CB 1.160 39.709 38.460 0.149 0.000 1.315 120 Y HN 0.503 nan 8.280 nan 0.000 0.455 121 D N -0.483 120.023 120.400 0.177 0.000 2.639 121 D HA 0.485 5.118 4.640 -0.011 0.000 0.271 121 D C -1.984 174.363 176.300 0.079 0.000 1.254 121 D CA -0.431 53.494 54.000 -0.124 0.000 0.810 121 D CB 1.962 42.646 40.800 -0.194 0.000 1.351 121 D HN 0.927 nan 8.370 nan 0.000 0.427 122 H N -1.463 117.675 119.070 0.113 0.000 3.085 122 H HA 0.422 4.971 4.556 -0.011 0.000 0.356 122 H C -0.524 174.841 175.328 0.061 0.000 1.178 122 H CA -0.722 55.389 56.048 0.106 0.000 1.214 122 H CB 1.084 30.916 29.762 0.116 0.000 1.881 122 H HN 0.008 nan 8.280 nan 0.000 0.538 123 D N 1.169 121.654 120.400 0.141 0.000 2.277 123 D HA 0.017 4.650 4.640 -0.011 0.000 0.208 123 D C 0.073 176.440 176.300 0.112 0.000 0.962 123 D CA 0.955 55.005 54.000 0.083 0.000 0.865 123 D CB 0.441 41.278 40.800 0.062 0.000 0.939 123 D HN 0.439 nan 8.370 nan 0.000 0.510 124 S N -0.247 115.552 115.700 0.166 0.000 2.851 124 S HA 0.235 4.698 4.470 -0.011 0.000 0.317 124 S C -0.786 173.901 174.600 0.146 0.000 1.144 124 S CA -0.883 57.394 58.200 0.128 0.000 0.862 124 S CB 1.804 65.046 63.200 0.070 0.000 1.259 124 S HN -0.119 nan 8.310 nan 0.000 0.564 125 D N 1.520 121.957 120.400 0.063 0.000 2.455 125 D HA 0.378 5.011 4.640 -0.011 0.000 0.241 125 D C -0.252 176.008 176.300 -0.066 0.000 1.138 125 D CA 0.229 54.228 54.000 -0.002 0.000 0.877 125 D CB 0.048 40.848 40.800 0.000 0.000 1.187 125 D HN 0.329 nan 8.370 nan 0.000 0.451 126 I N -1.536 118.930 120.570 -0.173 0.000 2.797 126 I HA 0.405 4.568 4.170 -0.011 0.000 0.307 126 I C 0.350 176.382 176.117 -0.143 0.000 1.033 126 I CA -1.034 60.152 61.300 -0.190 0.000 1.071 126 I CB 0.986 38.778 38.000 -0.346 0.000 1.255 126 I HN 0.081 nan 8.210 nan 0.000 0.445 127 E N 2.067 122.197 120.200 -0.116 0.000 2.373 127 E HA 0.049 4.392 4.350 -0.011 0.000 0.263 127 E C 0.574 177.100 176.600 -0.123 0.000 1.073 127 E CA -0.209 56.133 56.400 -0.098 0.000 0.894 127 E CB 1.060 30.714 29.700 -0.076 0.000 1.008 127 E HN 0.804 nan 8.360 nan 0.000 0.420 128 E N 3.126 123.264 120.200 -0.104 0.000 2.147 128 E HA -0.305 4.038 4.350 -0.011 0.000 0.199 128 E C 1.468 177.980 176.600 -0.147 0.000 1.005 128 E CA 2.030 58.362 56.400 -0.113 0.000 0.810 128 E CB 0.017 29.668 29.700 -0.083 0.000 0.736 128 E HN 0.476 nan 8.360 nan 0.000 0.460 129 K N 0.331 120.651 120.400 -0.134 0.000 2.360 129 K HA -0.082 4.232 4.320 -0.011 0.000 0.201 129 K C 1.725 178.180 176.600 -0.241 0.000 1.046 129 K CA 1.427 57.624 56.287 -0.149 0.000 0.945 129 K CB -0.009 32.431 32.500 -0.100 0.000 0.750 129 K HN 0.206 nan 8.250 nan 0.000 0.464 130 V N -1.159 118.595 119.914 -0.266 0.000 3.427 130 V HA 0.115 4.229 4.120 -0.011 0.000 0.305 130 V C 0.485 176.346 176.094 -0.388 0.000 1.412 130 V CA -0.258 61.801 62.300 -0.401 0.000 1.086 130 V CB -0.781 30.871 31.823 -0.284 0.000 0.964 130 V HN 0.329 nan 8.190 nan 0.000 0.439 131 T N -0.509 113.853 114.554 -0.319 0.000 2.926 131 T HA 0.283 4.626 4.350 -0.011 0.000 0.307 131 T C -0.846 173.584 174.700 -0.450 0.000 1.059 131 T CA -0.553 61.354 62.100 -0.323 0.000 1.122 131 T CB 1.127 69.869 68.868 -0.211 0.000 0.972 131 T HN 0.306 nan 8.240 nan 0.000 0.545 132 P HA -0.009 nan 4.420 nan 0.000 0.225 132 P C 1.466 178.172 177.300 -0.989 0.000 1.156 132 P CA 0.666 63.278 63.100 -0.813 0.000 0.787 132 P CB -0.198 30.894 31.700 -1.014 0.000 0.802 133 T N 0.264 114.475 114.554 -0.572 0.000 2.803 133 T HA -0.159 4.184 4.350 -0.011 0.000 0.269 133 T C 1.830 176.371 174.700 -0.265 0.000 1.052 133 T CA 1.901 63.824 62.100 -0.295 0.000 1.136 133 T CB -0.268 68.586 68.868 -0.023 0.000 0.864 133 T HN 0.124 nan 8.240 nan 0.000 0.467 134 K N 1.028 121.260 120.400 -0.281 0.000 2.099 134 K HA 0.003 4.317 4.320 -0.011 0.000 0.203 134 K C 2.513 178.968 176.600 -0.241 0.000 1.047 134 K CA 1.742 57.901 56.287 -0.214 0.000 0.963 134 K CB -0.991 31.392 32.500 -0.195 0.000 0.759 134 K HN 0.402 nan 8.250 nan 0.000 0.451 135 T N -1.233 113.108 114.554 -0.355 0.000 2.788 135 T HA -0.151 4.192 4.350 -0.011 0.000 0.268 135 T C 2.009 176.607 174.700 -0.169 0.000 1.044 135 T CA 1.777 63.695 62.100 -0.303 0.000 1.139 135 T CB -0.771 67.800 68.868 -0.495 0.000 0.867 135 T HN 0.271 nan 8.240 nan 0.000 0.454 136 S N 1.645 117.157 115.700 -0.313 0.000 2.399 136 S HA -0.183 4.280 4.470 -0.011 0.000 0.231 136 S C 2.234 176.804 174.600 -0.049 0.000 1.022 136 S CA 0.902 58.977 58.200 -0.209 0.000 0.983 136 S CB -0.726 62.231 63.200 -0.405 0.000 0.803 136 S HN 0.662 nan 8.310 nan 0.000 0.480 137 Q N 0.992 120.754 119.800 -0.064 0.000 2.124 137 Q HA -0.047 4.286 4.340 -0.011 0.000 0.202 137 Q C 2.438 178.461 176.000 0.039 0.000 0.977 137 Q CA 1.647 57.452 55.803 0.003 0.000 0.850 137 Q CB -0.334 28.396 28.738 -0.014 0.000 0.901 137 Q HN 0.628 nan 8.270 nan 0.000 0.429 138 S N 0.100 115.818 115.700 0.030 0.000 2.368 138 S HA -0.109 4.355 4.470 -0.011 0.000 0.224 138 S C 2.057 176.737 174.600 0.133 0.000 1.029 138 S CA 1.483 59.727 58.200 0.072 0.000 0.988 138 S CB -0.248 62.981 63.200 0.050 0.000 0.838 138 S HN 0.403 nan 8.310 nan 0.000 0.462 139 T N 2.748 117.384 114.554 0.138 0.000 2.777 139 T HA 0.078 4.421 4.350 -0.011 0.000 0.266 139 T C 1.729 176.599 174.700 0.282 0.000 1.040 139 T CA 0.836 63.080 62.100 0.239 0.000 1.141 139 T CB -0.338 68.648 68.868 0.196 0.000 0.868 139 T HN 0.235 nan 8.240 nan 0.000 0.444 140 L N 0.418 121.753 121.223 0.186 0.000 2.093 140 L HA -0.004 4.329 4.340 -0.011 0.000 0.208 140 L C 2.630 179.589 176.870 0.147 0.000 1.085 140 L CA 1.042 55.981 54.840 0.165 0.000 0.755 140 L CB -0.476 41.656 42.059 0.122 0.000 0.904 140 L HN 0.310 nan 8.230 nan 0.000 0.435 141 M N -1.146 118.542 119.600 0.146 0.000 2.117 141 M HA -0.287 4.186 4.480 -0.011 0.000 0.262 141 M C 2.421 178.826 176.300 0.175 0.000 1.065 141 M CA 1.884 57.265 55.300 0.135 0.000 1.114 141 M CB -0.242 32.433 32.600 0.126 0.000 1.361 141 M HN 0.228 nan 8.290 nan 0.000 0.408 142 Y N 1.171 121.527 120.300 0.094 0.000 2.145 142 Y HA -0.221 4.322 4.550 -0.011 0.000 0.286 142 Y C 1.744 177.687 175.900 0.072 0.000 1.145 142 Y CA 1.893 60.044 58.100 0.085 0.000 1.148 142 Y CB -0.683 37.826 38.460 0.082 0.000 0.981 142 Y HN 0.217 nan 8.280 nan 0.000 0.507 143 L N -0.082 121.114 121.223 -0.044 0.000 2.042 143 L HA -0.256 4.077 4.340 -0.011 0.000 0.210 143 L C 2.664 179.476 176.870 -0.096 0.000 1.076 143 L CA 1.773 56.528 54.840 -0.141 0.000 0.749 143 L CB -0.520 41.578 42.059 0.065 0.000 0.893 143 L HN 0.156 nan 8.230 nan 0.000 0.432 144 R N -0.486 120.009 120.500 -0.008 0.000 2.115 144 R HA -0.072 4.261 4.340 -0.011 0.000 0.226 144 R C 2.389 178.688 176.300 -0.002 0.000 1.100 144 R CA 0.772 56.875 56.100 0.006 0.000 0.980 144 R CB -0.164 30.156 30.300 0.034 0.000 0.875 144 R HN 0.341 nan 8.270 nan 0.000 0.445 145 R N 0.517 121.015 120.500 -0.003 0.000 2.148 145 R HA -0.055 4.278 4.340 -0.011 0.000 0.227 145 R C 2.218 178.513 176.300 -0.009 0.000 1.103 145 R CA 0.936 57.049 56.100 0.022 0.000 0.983 145 R CB -0.222 30.126 30.300 0.080 0.000 0.874 145 R HN 0.228 nan 8.270 nan 0.000 0.451 146 L N 0.423 121.554 121.223 -0.155 0.000 2.056 146 L HA -0.175 4.158 4.340 -0.011 0.000 0.207 146 L C 2.623 179.492 176.870 -0.002 0.000 1.078 146 L CA 1.352 56.103 54.840 -0.149 0.000 0.749 146 L CB -0.530 41.328 42.059 -0.334 0.000 0.901 146 L HN 0.299 nan 8.230 nan 0.000 0.433 147 E N 0.711 120.900 120.200 -0.018 0.000 2.070 147 E HA -0.312 4.032 4.350 -0.011 0.000 0.197 147 E C 2.352 178.980 176.600 0.047 0.000 1.004 147 E CA 1.578 57.988 56.400 0.018 0.000 0.805 147 E CB -0.006 29.700 29.700 0.009 0.000 0.744 147 E HN 0.294 nan 8.360 nan 0.000 0.451 148 R N -0.695 119.837 120.500 0.052 0.000 2.081 148 R HA -0.202 4.132 4.340 -0.011 0.000 0.235 148 R C 2.427 178.777 176.300 0.082 0.000 1.131 148 R CA 1.629 57.764 56.100 0.057 0.000 0.960 148 R CB -0.530 29.803 30.300 0.054 0.000 0.856 148 R HN 0.331 nan 8.270 nan 0.000 0.436 149 Y N 1.022 121.317 120.300 -0.008 0.000 2.151 149 Y HA -0.231 4.312 4.550 -0.012 0.000 0.284 149 Y C 1.763 177.661 175.900 -0.004 0.000 1.166 149 Y CA 1.880 59.980 58.100 -0.001 0.000 1.163 149 Y CB -0.117 38.342 38.460 -0.002 0.000 0.974 149 Y HN 0.073 nan 8.280 nan 0.000 0.511 150 L N -0.419 120.927 121.223 0.206 0.000 2.376 150 L HA -0.060 4.273 4.340 -0.011 0.000 0.219 150 L C 1.050 177.932 176.870 0.020 0.000 1.133 150 L CA 0.128 55.039 54.840 0.118 0.000 0.816 150 L CB -0.380 41.751 42.059 0.120 0.000 0.933 150 L HN 0.062 nan 8.230 nan 0.000 0.449 151 S N 0.000 115.704 115.700 0.007 0.000 2.498 151 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 151 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 151 S CB 0.000 63.203 63.200 0.005 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517