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 3k1e_1_A DATA FIRST_RESID 2 DATA SEQUENCE VTPRRDAEYP PPEFLEAMKP LREIcIKKTG VTEEAIIEFS DGKVHEDENL DATA SEQUENCE KCYMNcLFHE AKVVDDTGHV HLEKLHDALP DSMHDIALHM GKRcLYPEGE DATA SEQUENCE NLCEKAFWLH KcWKESDPKH YFLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.080 176.094 -0.024 0.000 1.182 2 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 2 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 3 T N 1.772 116.311 114.554 -0.025 0.000 2.909 3 T HA 0.745 5.095 4.350 -0.001 0.000 0.286 3 T C -2.699 171.993 174.700 -0.012 0.000 1.002 3 T CA -1.771 60.323 62.100 -0.010 0.000 1.074 3 T CB 1.257 70.121 68.868 -0.005 0.000 0.984 3 T HN 0.702 nan 8.240 nan 0.000 0.495 4 P HA 0.187 nan 4.420 nan 0.000 0.267 4 P C -0.283 177.044 177.300 0.046 0.000 1.205 4 P CA -0.412 62.724 63.100 0.060 0.000 0.765 4 P CB 0.369 32.139 31.700 0.116 0.000 0.828 5 R N 4.435 124.956 120.500 0.035 0.000 2.316 5 R HA 0.199 4.539 4.340 -0.001 0.000 0.314 5 R C -0.404 175.997 176.300 0.168 0.000 1.069 5 R CA -0.219 55.918 56.100 0.062 0.000 0.959 5 R CB 0.208 30.500 30.300 -0.014 0.000 0.987 5 R HN 0.370 nan 8.270 nan 0.000 0.446 6 R N 4.109 124.669 120.500 0.101 0.000 2.500 6 R HA 0.248 4.588 4.340 -0.001 0.000 0.299 6 R C -1.273 175.056 176.300 0.048 0.000 1.038 6 R CA -0.788 55.354 56.100 0.070 0.000 0.903 6 R CB 1.516 31.842 30.300 0.044 0.000 1.177 6 R HN 0.886 nan 8.270 nan 0.000 0.455 7 D N 0.240 120.667 120.400 0.045 0.000 2.838 7 D HA 0.310 4.950 4.640 -0.001 0.000 0.334 7 D C 0.567 176.872 176.300 0.008 0.000 1.315 7 D CA -0.559 53.458 54.000 0.028 0.000 0.917 7 D CB 0.073 40.898 40.800 0.042 0.000 1.435 7 D HN 0.127 nan 8.370 nan 0.000 0.517 8 A N -0.521 122.303 122.820 0.007 0.000 1.940 8 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 8 A C 1.681 179.263 177.584 -0.004 0.000 1.176 8 A CA 1.500 53.535 52.037 -0.005 0.000 0.631 8 A CB -0.682 18.318 19.000 -0.000 0.000 0.814 8 A HN 0.512 nan 8.150 nan 0.000 0.446 9 E N -2.590 117.625 120.200 0.025 0.000 2.140 9 E HA 0.066 4.415 4.350 -0.001 0.000 0.191 9 E C -0.434 176.212 176.600 0.078 0.000 0.973 9 E CA 0.524 56.951 56.400 0.045 0.000 0.829 9 E CB 0.086 29.823 29.700 0.062 0.000 0.781 9 E HN 0.645 nan 8.360 nan 0.000 0.466 10 Y N 0.261 120.528 120.300 -0.055 0.000 2.433 10 Y HA 0.294 4.843 4.550 -0.001 0.000 0.337 10 Y C -2.567 173.250 175.900 -0.139 0.000 1.026 10 Y CA -2.742 55.307 58.100 -0.084 0.000 1.037 10 Y CB 2.112 40.569 38.460 -0.005 0.000 1.245 10 Y HN -0.172 nan 8.280 nan 0.000 0.443 11 P HA 0.091 nan 4.420 nan 0.000 0.268 11 P C -2.720 174.148 177.300 -0.720 0.000 1.208 11 P CA -0.920 61.267 63.100 -1.520 0.000 0.777 11 P CB 0.090 30.659 31.700 -1.885 0.000 0.875 12 P HA 0.062 nan 4.420 nan 0.000 0.265 12 P C -1.966 175.274 177.300 -0.099 0.000 1.222 12 P CA -0.964 62.026 63.100 -0.184 0.000 0.767 12 P CB -0.398 31.242 31.700 -0.099 0.000 0.801 13 P HA -0.281 nan 4.420 nan 0.000 0.216 13 P C 1.680 178.969 177.300 -0.017 0.000 1.154 13 P CA 2.263 65.329 63.100 -0.058 0.000 0.865 13 P CB -0.329 31.345 31.700 -0.043 0.000 0.789 14 E N -1.004 119.203 120.200 0.011 0.000 2.118 14 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 14 E C 1.784 178.432 176.600 0.080 0.000 0.992 14 E CA 1.407 57.827 56.400 0.034 0.000 0.804 14 E CB -1.844 27.877 29.700 0.036 0.000 0.741 14 E HN 0.242 nan 8.360 nan 0.000 0.458 15 F N 0.734 120.652 119.950 -0.053 0.000 2.146 15 F HA 0.016 4.543 4.527 -0.001 0.000 0.298 15 F C 2.230 178.025 175.800 -0.009 0.000 1.096 15 F CA 1.500 59.487 58.000 -0.022 0.000 1.275 15 F CB -0.243 38.752 39.000 -0.008 0.000 1.008 15 F HN 0.158 nan 8.300 nan 0.000 0.480 16 L N -0.222 120.965 121.223 -0.061 0.000 2.017 16 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 16 L C 2.521 179.312 176.870 -0.131 0.000 1.073 16 L CA 1.308 56.065 54.840 -0.139 0.000 0.745 16 L CB -0.790 41.208 42.059 -0.101 0.000 0.894 16 L HN 0.053 nan 8.230 nan 0.000 0.432 17 E N 0.325 120.475 120.200 -0.084 0.000 2.106 17 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 17 E C 2.315 178.868 176.600 -0.078 0.000 0.984 17 E CA 1.338 57.700 56.400 -0.064 0.000 0.806 17 E CB -0.214 29.463 29.700 -0.038 0.000 0.750 17 E HN 0.456 nan 8.360 nan 0.000 0.458 18 A N 0.901 123.665 122.820 -0.093 0.000 1.972 18 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 18 A C 2.047 179.542 177.584 -0.149 0.000 1.169 18 A CA 1.181 53.162 52.037 -0.093 0.000 0.635 18 A CB -0.234 18.734 19.000 -0.053 0.000 0.810 18 A HN 0.108 nan 8.150 nan 0.000 0.446 19 M N -0.737 118.710 119.600 -0.255 0.000 2.556 19 M HA -0.009 4.471 4.480 -0.001 0.000 0.245 19 M C 1.959 178.184 176.300 -0.125 0.000 1.128 19 M CA 0.967 56.119 55.300 -0.248 0.000 1.069 19 M CB -0.791 31.558 32.600 -0.420 0.000 1.469 19 M HN 0.487 nan 8.290 nan 0.000 0.494 20 K N 1.727 122.073 120.400 -0.091 0.000 2.020 20 K HA -0.131 4.188 4.320 -0.001 0.000 0.212 20 K C -1.024 175.563 176.600 -0.023 0.000 1.050 20 K CA 1.723 57.984 56.287 -0.043 0.000 0.929 20 K CB -1.681 30.798 32.500 -0.036 0.000 0.714 20 K HN 0.247 nan 8.250 nan 0.000 0.443 21 P HA -0.053 nan 4.420 nan 0.000 0.218 21 P C 1.493 178.788 177.300 -0.008 0.000 1.149 21 P CA 1.267 64.360 63.100 -0.012 0.000 0.817 21 P CB -0.149 31.544 31.700 -0.013 0.000 0.785 22 L N -0.805 120.403 121.223 -0.024 0.000 2.072 22 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 22 L C 2.846 179.710 176.870 -0.009 0.000 1.079 22 L CA 1.288 56.112 54.840 -0.027 0.000 0.752 22 L CB -0.807 41.217 42.059 -0.058 0.000 0.906 22 L HN -0.061 nan 8.230 nan 0.000 0.436 23 R N 0.794 121.304 120.500 0.017 0.000 2.091 23 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 23 R C 2.095 178.482 176.300 0.144 0.000 1.136 23 R CA 1.806 57.992 56.100 0.144 0.000 0.959 23 R CB -0.005 30.381 30.300 0.143 0.000 0.856 23 R HN 0.214 nan 8.270 nan 0.000 0.437 24 E N 0.637 120.876 120.200 0.065 0.000 2.077 24 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 24 E C 1.903 178.531 176.600 0.046 0.000 0.989 24 E CA 1.434 57.862 56.400 0.046 0.000 0.800 24 E CB -0.194 29.518 29.700 0.021 0.000 0.746 24 E HN 0.422 nan 8.360 nan 0.000 0.452 25 I N -0.178 120.414 120.570 0.036 0.000 2.163 25 I HA -0.363 3.807 4.170 -0.001 0.000 0.243 25 I C 2.052 178.195 176.117 0.043 0.000 1.085 25 I CA 1.034 62.350 61.300 0.026 0.000 1.347 25 I CB -0.198 37.809 38.000 0.011 0.000 1.044 25 I HN 0.200 nan 8.210 nan 0.000 0.408 26 c N 0.338 118.983 118.600 0.074 0.000 2.467 26 c HA -0.001 4.568 4.570 -0.001 0.000 0.279 26 c C 2.690 176.920 174.090 0.234 0.000 1.347 26 c CA 0.086 56.483 56.329 0.114 0.000 1.748 26 c CB -0.656 41.851 42.510 -0.005 0.000 1.977 26 c HN 0.424 nan 8.230 nan 0.000 0.501 27 I N 0.964 121.671 120.570 0.229 0.000 2.226 27 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 27 I C 2.505 178.648 176.117 0.044 0.000 1.100 27 I CA 1.511 62.863 61.300 0.086 0.000 1.374 27 I CB -0.480 37.519 38.000 -0.002 0.000 1.057 27 I HN 0.387 nan 8.210 nan 0.000 0.413 28 K N 0.822 121.246 120.400 0.041 0.000 2.097 28 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 28 K C 2.094 178.705 176.600 0.018 0.000 1.049 28 K CA 1.207 57.506 56.287 0.020 0.000 0.933 28 K CB -0.065 32.444 32.500 0.015 0.000 0.717 28 K HN 0.306 nan 8.250 nan 0.000 0.442 29 K N -0.082 120.335 120.400 0.028 0.000 2.167 29 K HA -0.062 4.258 4.320 -0.001 0.000 0.203 29 K C 2.033 178.646 176.600 0.020 0.000 1.052 29 K CA 1.627 57.923 56.287 0.015 0.000 0.956 29 K CB 0.199 32.701 32.500 0.004 0.000 0.735 29 K HN 0.273 nan 8.250 nan 0.000 0.451 30 T N -4.297 110.284 114.554 0.044 0.000 2.971 30 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 30 T C 1.378 176.090 174.700 0.019 0.000 1.022 30 T CA 0.466 62.592 62.100 0.044 0.000 0.980 30 T CB 0.720 69.650 68.868 0.103 0.000 1.044 30 T HN 0.244 nan 8.240 nan 0.000 0.501 31 G N 1.333 110.137 108.800 0.006 0.000 2.166 31 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 31 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 31 G C 0.263 175.142 174.900 -0.036 0.000 0.986 31 G CA 0.244 45.335 45.100 -0.015 0.000 0.683 31 G HN 0.945 nan 8.290 nan 0.000 0.527 32 V N 1.866 121.745 119.914 -0.058 0.000 2.763 32 V HA 0.501 4.620 4.120 -0.001 0.000 0.306 32 V C 1.385 177.403 176.094 -0.127 0.000 1.059 32 V CA 0.967 63.202 62.300 -0.108 0.000 1.138 32 V CB 0.845 32.538 31.823 -0.217 0.000 0.940 32 V HN 1.029 nan 8.190 nan 0.000 0.489 33 T N 2.511 117.012 114.554 -0.090 0.000 2.913 33 T HA 0.351 4.700 4.350 -0.001 0.000 0.287 33 T C 0.845 175.487 174.700 -0.096 0.000 1.008 33 T CA -0.265 61.791 62.100 -0.074 0.000 1.067 33 T CB 1.115 69.959 68.868 -0.039 0.000 0.996 33 T HN 0.763 nan 8.240 nan 0.000 0.513 34 E N 0.668 120.821 120.200 -0.078 0.000 2.204 34 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 34 E C 1.821 178.407 176.600 -0.024 0.000 0.989 34 E CA 1.002 57.362 56.400 -0.068 0.000 0.824 34 E CB 0.002 29.674 29.700 -0.048 0.000 0.756 34 E HN 0.738 nan 8.360 nan 0.000 0.477 35 E N 0.886 121.076 120.200 -0.016 0.000 2.077 35 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 35 E C 1.923 178.539 176.600 0.027 0.000 0.989 35 E CA 1.171 57.570 56.400 -0.002 0.000 0.800 35 E CB -0.192 29.495 29.700 -0.022 0.000 0.746 35 E HN 0.272 nan 8.360 nan 0.000 0.452 36 A N 0.471 123.319 122.820 0.047 0.000 1.933 36 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 36 A C 2.206 179.981 177.584 0.319 0.000 1.175 36 A CA 1.147 53.304 52.037 0.200 0.000 0.628 36 A CB -0.579 18.544 19.000 0.206 0.000 0.814 36 A HN 0.190 nan 8.150 nan 0.000 0.444 37 I N -1.022 119.623 120.570 0.124 0.000 2.163 37 I HA -0.190 3.979 4.170 -0.001 0.000 0.240 37 I C 2.321 178.580 176.117 0.237 0.000 1.081 37 I CA 1.105 62.482 61.300 0.129 0.000 1.353 37 I CB -0.219 37.746 38.000 -0.058 0.000 1.054 37 I HN 0.325 nan 8.210 nan 0.000 0.407 38 I N 1.119 121.786 120.570 0.162 0.000 2.315 38 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 38 I C 2.328 178.563 176.117 0.196 0.000 1.117 38 I CA 1.607 63.004 61.300 0.161 0.000 1.404 38 I CB -0.558 37.498 38.000 0.092 0.000 1.071 38 I HN 0.150 nan 8.210 nan 0.000 0.419 39 E N 0.035 120.356 120.200 0.202 0.000 2.077 39 E HA -0.283 4.067 4.350 -0.001 0.000 0.193 39 E C 2.149 178.952 176.600 0.338 0.000 0.989 39 E CA 1.552 58.068 56.400 0.194 0.000 0.800 39 E CB -0.665 29.055 29.700 0.034 0.000 0.746 39 E HN 0.461 nan 8.360 nan 0.000 0.452 40 F N 0.090 120.277 119.950 0.394 0.000 2.146 40 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 40 F C 2.615 178.617 175.800 0.336 0.000 1.096 40 F CA 1.587 59.771 58.000 0.308 0.000 1.275 40 F CB -0.581 38.518 39.000 0.166 0.000 1.008 40 F HN 0.055 nan 8.300 nan 0.000 0.480 41 S N -0.326 115.688 115.700 0.523 0.000 2.348 41 S HA -0.184 4.285 4.470 -0.001 0.000 0.221 41 S C 1.539 176.337 174.600 0.330 0.000 1.033 41 S CA 2.008 60.496 58.200 0.480 0.000 1.010 41 S CB -0.330 63.082 63.200 0.354 0.000 0.891 41 S HN 0.430 nan 8.310 nan 0.000 0.442 42 D N -0.389 120.145 120.400 0.223 0.000 2.417 42 D HA 0.308 4.947 4.640 -0.001 0.000 0.207 42 D C 0.814 177.173 176.300 0.099 0.000 1.075 42 D CA 0.519 54.610 54.000 0.153 0.000 0.851 42 D CB 0.461 41.334 40.800 0.122 0.000 0.976 42 D HN 0.434 nan 8.370 nan 0.000 0.505 43 G N -0.348 108.503 108.800 0.085 0.000 3.234 43 G HA2 0.306 4.266 3.960 -0.001 0.000 0.159 43 G HA3 0.306 4.266 3.960 -0.001 0.000 0.159 43 G C -0.514 174.385 174.900 -0.003 0.000 1.175 43 G CA -0.252 44.875 45.100 0.045 0.000 0.900 43 G HN -0.125 nan 8.290 nan 0.000 0.621 44 K N -0.432 119.972 120.400 0.006 0.000 2.144 44 K HA 0.496 4.815 4.320 -0.001 0.000 0.270 44 K C 0.191 176.757 176.600 -0.056 0.000 1.005 44 K CA -0.577 55.693 56.287 -0.028 0.000 0.932 44 K CB 1.378 33.884 32.500 0.009 0.000 1.021 44 K HN 0.450 nan 8.250 nan 0.000 0.462 45 V N 3.728 123.522 119.914 -0.199 0.000 2.720 45 V HA 0.094 4.214 4.120 -0.001 0.000 0.307 45 V C 0.283 176.442 176.094 0.107 0.000 1.071 45 V CA 0.652 62.772 62.300 -0.300 0.000 1.199 45 V CB -0.733 30.928 31.823 -0.269 0.000 0.900 45 V HN 1.112 nan 8.190 nan 0.000 0.494 46 H N 1.412 120.643 119.070 0.269 0.000 3.008 46 H HA 0.754 5.310 4.556 -0.001 0.000 0.354 46 H C -0.947 174.659 175.328 0.464 0.000 1.252 46 H CA -1.065 55.164 56.048 0.302 0.000 1.117 46 H CB 1.571 31.456 29.762 0.204 0.000 1.857 46 H HN 0.499 nan 8.280 nan 0.000 0.547 47 E N 1.154 121.518 120.200 0.272 0.000 2.155 47 E HA 0.267 4.616 4.350 -0.001 0.000 0.264 47 E C -1.657 174.928 176.600 -0.025 0.000 0.886 47 E CA -0.739 55.649 56.400 -0.020 0.000 0.752 47 E CB 1.279 30.940 29.700 -0.064 0.000 1.133 47 E HN 0.677 nan 8.360 nan 0.000 0.414 48 D N 3.019 123.340 120.400 -0.131 0.000 2.787 48 D HA 0.117 4.757 4.640 -0.001 0.000 0.246 48 D C 0.579 176.790 176.300 -0.148 0.000 1.150 48 D CA -0.415 53.567 54.000 -0.031 0.000 0.864 48 D CB 1.370 42.247 40.800 0.129 0.000 1.481 48 D HN 0.254 nan 8.370 nan 0.000 0.509 49 E N 2.110 122.247 120.200 -0.106 0.000 2.072 49 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 49 E C 1.139 177.692 176.600 -0.078 0.000 0.985 49 E CA 0.898 57.229 56.400 -0.114 0.000 0.801 49 E CB -0.022 29.635 29.700 -0.072 0.000 0.750 49 E HN 0.509 nan 8.360 nan 0.000 0.452 50 N N 1.056 119.730 118.700 -0.043 0.000 2.188 50 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 50 N C 1.933 177.444 175.510 0.001 0.000 1.018 50 N CA 0.425 53.465 53.050 -0.017 0.000 0.858 50 N CB -0.436 38.042 38.487 -0.014 0.000 0.989 50 N HN 0.095 nan 8.380 nan 0.000 0.426 51 L N 1.781 122.991 121.223 -0.021 0.000 2.042 51 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 51 L C 1.799 178.668 176.870 -0.001 0.000 1.076 51 L CA 1.770 56.604 54.840 -0.011 0.000 0.749 51 L CB -0.418 41.608 42.059 -0.055 0.000 0.893 51 L HN 0.029 nan 8.230 nan 0.000 0.432 52 K N -1.333 119.026 120.400 -0.068 0.000 2.057 52 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 52 K C 2.063 178.681 176.600 0.030 0.000 1.049 52 K CA 1.729 58.004 56.287 -0.020 0.000 0.931 52 K CB -0.549 31.878 32.500 -0.123 0.000 0.714 52 K HN 0.458 nan 8.250 nan 0.000 0.440 53 C N -0.068 119.246 119.300 0.023 0.000 2.450 53 C HA -0.083 4.377 4.460 -0.001 0.000 0.279 53 C C 2.478 177.498 174.990 0.050 0.000 1.335 53 C CA -0.076 58.962 59.018 0.035 0.000 1.749 53 C CB -0.895 26.859 27.740 0.023 0.000 1.963 53 C HN 0.447 nan 8.230 nan 0.000 0.501 54 Y N 1.782 122.043 120.300 -0.064 0.000 2.145 54 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 54 Y C 2.422 178.247 175.900 -0.126 0.000 1.145 54 Y CA 1.701 59.751 58.100 -0.083 0.000 1.148 54 Y CB -0.578 37.829 38.460 -0.088 0.000 0.981 54 Y HN 0.230 nan 8.280 nan 0.000 0.507 55 M N 0.138 119.619 119.600 -0.198 0.000 2.080 55 M HA -0.262 4.217 4.480 -0.001 0.000 0.260 55 M C 2.118 178.251 176.300 -0.278 0.000 1.068 55 M CA 2.294 57.363 55.300 -0.384 0.000 1.109 55 M CB -0.601 31.828 32.600 -0.286 0.000 1.342 55 M HN 0.354 nan 8.290 nan 0.000 0.405 56 N N 0.068 118.767 118.700 -0.001 0.000 2.084 56 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 56 N C 1.804 177.368 175.510 0.090 0.000 1.030 56 N CA 1.650 54.803 53.050 0.172 0.000 0.849 56 N CB -0.466 38.106 38.487 0.141 0.000 1.012 56 N HN 0.455 nan 8.380 nan 0.000 0.423 57 c N 0.095 118.673 118.600 -0.037 0.000 2.401 57 c HA -0.062 4.507 4.570 -0.001 0.000 0.276 57 c C 2.616 176.656 174.090 -0.083 0.000 1.233 57 c CA 0.725 57.021 56.329 -0.056 0.000 1.753 57 c CB -1.500 40.955 42.510 -0.092 0.000 2.029 57 c HN 0.575 nan 8.230 nan 0.000 0.478 58 L N -0.448 120.603 121.223 -0.288 0.000 2.046 58 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 58 L C 2.552 179.370 176.870 -0.086 0.000 1.077 58 L CA 1.569 56.232 54.840 -0.295 0.000 0.747 58 L CB -0.755 40.986 42.059 -0.531 0.000 0.896 58 L HN 0.259 nan 8.230 nan 0.000 0.432 59 F N -0.944 119.047 119.950 0.067 0.000 2.134 59 F HA -0.244 4.283 4.527 -0.001 0.000 0.299 59 F C 2.753 178.607 175.800 0.091 0.000 1.097 59 F CA 1.460 59.525 58.000 0.108 0.000 1.264 59 F CB -0.972 38.105 39.000 0.129 0.000 1.001 59 F HN 0.171 nan 8.300 nan 0.000 0.479 60 H N 0.661 119.848 119.070 0.194 0.000 2.299 60 H HA -0.100 4.455 4.556 -0.001 0.000 0.302 60 H C 2.021 177.391 175.328 0.070 0.000 1.078 60 H CA 1.778 57.891 56.048 0.109 0.000 1.323 60 H CB 0.038 29.839 29.762 0.065 0.000 1.381 60 H HN 0.139 nan 8.280 nan 0.000 0.498 61 E N 0.488 120.833 120.200 0.242 0.000 2.153 61 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 61 E C 2.117 178.771 176.600 0.091 0.000 0.988 61 E CA 0.849 57.336 56.400 0.144 0.000 0.811 61 E CB -0.324 29.410 29.700 0.057 0.000 0.746 61 E HN 0.498 nan 8.360 nan 0.000 0.466 62 A N 1.008 123.884 122.820 0.092 0.000 2.206 62 A HA -0.065 4.254 4.320 -0.001 0.000 0.211 62 A C 0.364 178.002 177.584 0.089 0.000 1.158 62 A CA 0.192 52.285 52.037 0.093 0.000 0.761 62 A CB -0.097 18.984 19.000 0.134 0.000 0.801 62 A HN 0.006 nan 8.150 nan 0.000 0.473 63 K N -1.386 119.053 120.400 0.064 0.000 3.150 63 K HA -0.140 4.179 4.320 -0.001 0.000 0.267 63 K C 0.341 176.964 176.600 0.037 0.000 1.028 63 K CA 1.016 57.312 56.287 0.015 0.000 0.753 63 K CB -2.889 29.617 32.500 0.010 0.000 1.288 63 K HN 1.114 nan 8.250 nan 0.000 0.473 64 V N -1.968 117.999 119.914 0.090 0.000 2.940 64 V HA 0.345 4.464 4.120 -0.001 0.000 0.366 64 V C 0.424 176.572 176.094 0.090 0.000 1.353 64 V CA -0.186 62.179 62.300 0.107 0.000 1.232 64 V CB 0.701 32.639 31.823 0.192 0.000 1.278 64 V HN 0.190 nan 8.190 nan 0.000 0.546 65 V N -1.441 118.497 119.914 0.040 0.000 2.815 65 V HA 0.799 4.918 4.120 -0.001 0.000 0.314 65 V C 0.070 176.196 176.094 0.054 0.000 1.064 65 V CA -0.474 61.849 62.300 0.038 0.000 0.952 65 V CB 1.800 33.609 31.823 -0.023 0.000 1.020 65 V HN 0.482 nan 8.190 nan 0.000 0.439 66 D N 1.702 122.176 120.400 0.122 0.000 2.398 66 D HA 0.101 4.741 4.640 -0.001 0.000 0.264 66 D C 0.607 176.951 176.300 0.074 0.000 1.263 66 D CA 0.266 54.351 54.000 0.141 0.000 1.037 66 D CB 0.206 41.121 40.800 0.192 0.000 1.101 66 D HN 0.744 nan 8.370 nan 0.000 0.551 67 D N -2.807 117.636 120.400 0.072 0.000 2.363 67 D HA -0.073 4.567 4.640 -0.001 0.000 0.226 67 D C 1.131 177.470 176.300 0.065 0.000 1.020 67 D CA 0.747 54.777 54.000 0.049 0.000 0.892 67 D CB -0.744 40.079 40.800 0.038 0.000 0.900 67 D HN 0.442 nan 8.370 nan 0.000 0.531 68 T N -5.192 109.425 114.554 0.105 0.000 3.085 68 T HA 0.459 4.809 4.350 -0.001 0.000 0.264 68 T C 1.603 176.399 174.700 0.161 0.000 1.019 68 T CA 0.062 62.254 62.100 0.153 0.000 0.910 68 T CB 0.214 69.208 68.868 0.211 0.000 1.059 68 T HN 0.298 nan 8.240 nan 0.000 0.542 69 G N 1.065 109.920 108.800 0.091 0.000 2.176 69 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.253 69 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.253 69 G C -0.187 174.678 174.900 -0.059 0.000 0.979 69 G CA 0.022 45.129 45.100 0.010 0.000 0.641 69 G HN 0.744 nan 8.290 nan 0.000 0.530 70 H N -0.579 118.495 119.070 0.007 0.000 2.511 70 H HA 0.519 5.075 4.556 -0.001 0.000 0.346 70 H C 0.739 176.035 175.328 -0.053 0.000 1.128 70 H CA -0.198 55.834 56.048 -0.027 0.000 1.342 70 H CB 1.423 31.158 29.762 -0.045 0.000 1.470 70 H HN 0.134 nan 8.280 nan 0.000 0.546 71 V N 3.482 123.376 119.914 -0.032 0.000 2.557 71 V HA -0.112 4.008 4.120 -0.001 0.000 0.301 71 V C 0.552 176.628 176.094 -0.030 0.000 1.026 71 V CA 0.546 62.749 62.300 -0.162 0.000 1.137 71 V CB -0.387 31.153 31.823 -0.471 0.000 0.917 71 V HN 0.717 nan 8.190 nan 0.000 0.484 72 H N 5.941 124.979 119.070 -0.054 0.000 2.641 72 H HA 0.305 4.860 4.556 -0.000 0.000 0.295 72 H C 0.643 175.966 175.328 -0.008 0.000 1.070 72 H CA -0.408 55.629 56.048 -0.020 0.000 1.257 72 H CB 1.187 30.948 29.762 -0.003 0.000 1.393 72 H HN 0.625 nan 8.280 nan 0.000 0.464 73 L N 3.264 124.525 121.223 0.062 0.000 2.201 73 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 73 L C 2.017 178.985 176.870 0.163 0.000 1.105 73 L CA 1.004 55.900 54.840 0.093 0.000 0.775 73 L CB 0.059 42.128 42.059 0.017 0.000 0.913 73 L HN 0.595 nan 8.230 nan 0.000 0.440 74 E N 0.275 120.641 120.200 0.277 0.000 2.046 74 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 74 E C 2.114 178.824 176.600 0.184 0.000 0.982 74 E CA 0.863 57.408 56.400 0.241 0.000 0.800 74 E CB -0.009 29.858 29.700 0.278 0.000 0.756 74 E HN 0.411 nan 8.360 nan 0.000 0.449 75 K N 0.672 121.161 120.400 0.148 0.000 2.063 75 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 75 K C 2.271 178.921 176.600 0.084 0.000 1.048 75 K CA 0.966 57.256 56.287 0.006 0.000 0.928 75 K CB -0.220 32.223 32.500 -0.095 0.000 0.713 75 K HN 0.042 nan 8.250 nan 0.000 0.442 76 L N 0.819 122.126 121.223 0.139 0.000 2.017 76 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 76 L C 2.358 179.296 176.870 0.114 0.000 1.073 76 L CA 1.857 56.784 54.840 0.145 0.000 0.745 76 L CB -0.712 41.447 42.059 0.167 0.000 0.894 76 L HN 0.281 nan 8.230 nan 0.000 0.432 77 H N -0.937 118.144 119.070 0.018 0.000 2.319 77 H HA -0.228 4.327 4.556 -0.001 0.000 0.299 77 H C 1.759 177.100 175.328 0.023 0.000 1.092 77 H CA 2.069 58.113 56.048 -0.006 0.000 1.302 77 H CB 0.075 29.825 29.762 -0.021 0.000 1.373 77 H HN 0.570 nan 8.280 nan 0.000 0.497 78 D N -0.200 120.212 120.400 0.020 0.000 2.182 78 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 78 D C 2.136 178.423 176.300 -0.021 0.000 0.986 78 D CA 1.198 55.184 54.000 -0.024 0.000 0.847 78 D CB -0.103 40.702 40.800 0.009 0.000 0.942 78 D HN 0.450 nan 8.370 nan 0.000 0.467 79 A N -0.263 122.562 122.820 0.008 0.000 2.016 79 A HA 0.132 4.451 4.320 -0.001 0.000 0.217 79 A C 1.052 178.648 177.584 0.019 0.000 1.162 79 A CA 0.120 52.182 52.037 0.041 0.000 0.662 79 A CB -0.345 18.712 19.000 0.095 0.000 0.812 79 A HN 0.242 nan 8.150 nan 0.000 0.450 80 L N 0.501 121.680 121.223 -0.074 0.000 2.473 80 L HA 0.192 4.532 4.340 -0.001 0.000 0.268 80 L C -2.130 174.605 176.870 -0.224 0.000 1.215 80 L CA -1.886 52.824 54.840 -0.216 0.000 0.823 80 L CB -0.081 41.806 42.059 -0.286 0.000 1.099 80 L HN 0.054 nan 8.230 nan 0.000 0.483 81 P HA -0.092 nan 4.420 nan 0.000 0.265 81 P C 0.433 177.500 177.300 -0.389 0.000 1.187 81 P CA 0.145 63.096 63.100 -0.247 0.000 0.766 81 P CB 0.502 32.060 31.700 -0.235 0.000 0.820 82 D N 1.342 121.476 120.400 -0.443 0.000 2.158 82 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 82 D C 1.830 177.706 176.300 -0.706 0.000 0.995 82 D CA 1.824 55.288 54.000 -0.893 0.000 0.846 82 D CB -0.459 40.101 40.800 -0.400 0.000 0.941 82 D HN 0.587 nan 8.370 nan 0.000 0.456 83 S N -0.950 114.556 115.700 -0.323 0.000 2.474 83 S HA -0.029 4.440 4.470 -0.001 0.000 0.235 83 S C 1.873 176.400 174.600 -0.122 0.000 0.997 83 S CA 0.806 58.909 58.200 -0.163 0.000 0.949 83 S CB -0.439 62.723 63.200 -0.063 0.000 0.766 83 S HN 0.558 nan 8.310 nan 0.000 0.517 84 M N 0.269 119.765 119.600 -0.173 0.000 2.428 84 M HA 0.252 4.731 4.480 -0.001 0.000 0.239 84 M C 1.332 177.613 176.300 -0.032 0.000 1.121 84 M CA -0.010 55.244 55.300 -0.077 0.000 1.019 84 M CB -0.181 32.363 32.600 -0.094 0.000 1.485 84 M HN 0.414 nan 8.290 nan 0.000 0.484 85 H N 0.629 119.663 119.070 -0.060 0.000 2.265 85 H HA -0.214 4.341 4.556 -0.001 0.000 0.293 85 H C 1.319 176.735 175.328 0.147 0.000 1.089 85 H CA 1.591 57.636 56.048 -0.005 0.000 1.244 85 H CB 0.187 29.941 29.762 -0.014 0.000 1.355 85 H HN 0.318 nan 8.280 nan 0.000 0.485 86 D N -0.187 120.337 120.400 0.208 0.000 2.213 86 D HA -0.028 4.611 4.640 -0.001 0.000 0.205 86 D C 2.152 178.546 176.300 0.157 0.000 0.961 86 D CA 0.338 54.438 54.000 0.167 0.000 0.853 86 D CB -0.022 40.868 40.800 0.150 0.000 0.967 86 D HN 0.321 nan 8.370 nan 0.000 0.496 87 I N 1.010 121.601 120.570 0.035 0.000 2.151 87 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 87 I C 2.322 178.447 176.117 0.014 0.000 1.080 87 I CA 1.271 62.542 61.300 -0.049 0.000 1.339 87 I CB -0.180 37.697 38.000 -0.205 0.000 1.039 87 I HN -0.027 nan 8.210 nan 0.000 0.409 88 A N 0.573 123.400 122.820 0.012 0.000 1.898 88 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 88 A C 2.303 179.837 177.584 -0.084 0.000 1.181 88 A CA 1.243 53.248 52.037 -0.054 0.000 0.620 88 A CB -0.775 18.233 19.000 0.014 0.000 0.819 88 A HN 0.375 nan 8.150 nan 0.000 0.442 89 L N -1.210 119.967 121.223 -0.076 0.000 2.012 89 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 89 L C 2.670 179.385 176.870 -0.257 0.000 1.073 89 L CA 1.491 56.174 54.840 -0.261 0.000 0.748 89 L CB -0.738 41.116 42.059 -0.341 0.000 0.891 89 L HN 0.507 nan 8.230 nan 0.000 0.431 90 H N -1.292 117.749 119.070 -0.049 0.000 2.428 90 H HA -0.151 4.405 4.556 -0.001 0.000 0.296 90 H C 2.188 177.516 175.328 0.000 0.000 1.062 90 H CA 1.487 57.522 56.048 -0.021 0.000 1.350 90 H CB 0.019 29.774 29.762 -0.011 0.000 1.403 90 H HN 0.358 nan 8.280 nan 0.000 0.533 91 M N 0.249 119.900 119.600 0.084 0.000 2.254 91 M HA -0.025 4.455 4.480 -0.001 0.000 0.265 91 M C 2.134 178.487 176.300 0.088 0.000 1.066 91 M CA 1.475 56.819 55.300 0.073 0.000 1.123 91 M CB 0.207 32.811 32.600 0.007 0.000 1.388 91 M HN 0.185 nan 8.290 nan 0.000 0.425 92 G N 0.123 108.917 108.800 -0.009 0.000 2.838 92 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.210 92 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.210 92 G C 1.327 176.280 174.900 0.090 0.000 1.153 92 G CA 0.299 45.464 45.100 0.109 0.000 0.778 92 G HN 0.613 nan 8.290 nan 0.000 0.539 93 K N 0.051 120.462 120.400 0.017 0.000 2.283 93 K HA 0.061 4.380 4.320 -0.001 0.000 0.202 93 K C 1.275 177.885 176.600 0.017 0.000 1.048 93 K CA 0.449 56.724 56.287 -0.021 0.000 0.948 93 K CB 0.119 32.584 32.500 -0.057 0.000 0.742 93 K HN -0.026 nan 8.250 nan 0.000 0.458 94 R N 0.599 121.135 120.500 0.061 0.000 2.696 94 R HA 0.197 4.537 4.340 -0.001 0.000 0.355 94 R C -0.542 175.820 176.300 0.104 0.000 1.138 94 R CA -0.091 56.052 56.100 0.072 0.000 1.059 94 R CB 0.242 30.578 30.300 0.059 0.000 1.380 94 R HN 0.184 nan 8.270 nan 0.000 0.578 95 c N 0.576 119.261 118.600 0.141 0.000 3.025 95 c HA 0.318 4.887 4.570 -0.001 0.000 0.240 95 c C 1.721 175.963 174.090 0.254 0.000 2.061 95 c CA -0.467 56.009 56.329 0.245 0.000 1.571 95 c CB -0.522 42.123 42.510 0.224 0.000 3.075 95 c HN 0.405 nan 8.230 nan 0.000 0.479 96 L N -0.572 120.649 121.223 -0.003 0.000 2.270 96 L HA 0.092 4.432 4.340 -0.001 0.000 0.210 96 L C -0.033 176.505 176.870 -0.554 0.000 1.104 96 L CA 1.322 55.922 54.840 -0.400 0.000 0.804 96 L CB -0.075 41.489 42.059 -0.825 0.000 0.937 96 L HN 0.416 nan 8.230 nan 0.000 0.450 97 Y N -0.216 120.058 120.300 -0.043 0.000 2.787 97 Y HA 0.386 4.936 4.550 0.000 0.000 0.352 97 Y C -2.294 173.150 175.900 -0.760 0.000 1.027 97 Y CA -3.553 54.388 58.100 -0.265 0.000 1.219 97 Y CB -0.082 38.278 38.460 -0.166 0.000 1.110 97 Y HN -0.110 nan 8.280 nan 0.000 0.614 98 P HA 0.109 nan 4.420 nan 0.000 0.269 98 P C -0.265 176.398 177.300 -1.063 0.000 1.209 98 P CA 0.058 62.260 63.100 -1.497 0.000 0.776 98 P CB 1.051 32.396 31.700 -0.592 0.000 0.876 99 E N 0.902 120.296 120.200 -1.342 0.000 2.266 99 E HA 0.731 5.081 4.350 -0.001 0.000 0.268 99 E C -0.118 176.323 176.600 -0.265 0.000 0.879 99 E CA -0.659 55.404 56.400 -0.560 0.000 0.762 99 E CB 2.503 31.997 29.700 -0.343 0.000 1.199 99 E HN 0.659 nan 8.360 nan 0.000 0.422 100 G N 1.106 109.849 108.800 -0.096 0.000 2.358 100 G HA2 0.040 4.000 3.960 -0.001 0.000 0.301 100 G HA3 0.040 4.000 3.960 -0.001 0.000 0.301 100 G C -0.141 174.766 174.900 0.011 0.000 1.539 100 G CA -0.627 44.478 45.100 0.009 0.000 0.893 100 G HN 0.379 nan 8.290 nan 0.000 0.636 101 E N -0.510 119.706 120.200 0.027 0.000 2.435 101 E HA 0.115 4.464 4.350 -0.001 0.000 0.195 101 E C 0.986 177.599 176.600 0.023 0.000 1.029 101 E CA 1.377 57.789 56.400 0.021 0.000 0.865 101 E CB 0.100 29.811 29.700 0.019 0.000 0.833 101 E HN 0.706 nan 8.360 nan 0.000 0.510 102 N N -2.907 115.809 118.700 0.026 0.000 3.039 102 N HA 0.132 4.871 4.740 -0.001 0.000 0.257 102 N C 0.016 175.533 175.510 0.012 0.000 1.497 102 N CA -0.633 52.427 53.050 0.016 0.000 0.861 102 N CB 0.092 38.585 38.487 0.009 0.000 1.479 102 N HN -0.119 nan 8.380 nan 0.000 0.547 103 L N -0.347 120.863 121.223 -0.021 0.000 2.156 103 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 103 L C 1.634 178.537 176.870 0.054 0.000 1.095 103 L CA 0.895 55.717 54.840 -0.031 0.000 0.770 103 L CB -0.458 41.551 42.059 -0.085 0.000 0.914 103 L HN 0.654 nan 8.230 nan 0.000 0.439 104 C N -0.160 119.171 119.300 0.053 0.000 2.413 104 C HA -0.127 4.332 4.460 -0.001 0.000 0.276 104 C C 2.713 177.774 174.990 0.119 0.000 1.248 104 C CA 0.480 59.543 59.018 0.076 0.000 1.742 104 C CB -0.682 27.076 27.740 0.030 0.000 2.017 104 C HN 0.504 nan 8.230 nan 0.000 0.481 105 E N 1.174 121.433 120.200 0.098 0.000 2.072 105 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 105 E C 2.082 178.820 176.600 0.229 0.000 0.985 105 E CA 1.063 57.555 56.400 0.152 0.000 0.801 105 E CB -0.366 29.394 29.700 0.100 0.000 0.750 105 E HN 0.650 nan 8.360 nan 0.000 0.452 106 K N 0.729 121.217 120.400 0.145 0.000 2.097 106 K HA -0.046 4.274 4.320 -0.001 0.000 0.206 106 K C 2.153 178.873 176.600 0.201 0.000 1.049 106 K CA 1.142 57.498 56.287 0.116 0.000 0.933 106 K CB -0.115 32.404 32.500 0.031 0.000 0.717 106 K HN 0.041 nan 8.250 nan 0.000 0.442 107 A N 0.820 123.791 122.820 0.251 0.000 1.902 107 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 107 A C 1.995 179.816 177.584 0.395 0.000 1.181 107 A CA 1.138 53.431 52.037 0.427 0.000 0.623 107 A CB -0.643 18.649 19.000 0.487 0.000 0.818 107 A HN 0.356 nan 8.150 nan 0.000 0.443 108 F N -1.233 118.805 119.950 0.146 0.000 2.146 108 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 108 F C 1.974 177.828 175.800 0.090 0.000 1.096 108 F CA 1.594 59.619 58.000 0.042 0.000 1.275 108 F CB -0.455 38.535 39.000 -0.017 0.000 1.008 108 F HN 0.483 nan 8.300 nan 0.000 0.480 109 W N 0.962 122.260 121.300 -0.002 0.000 2.335 109 W HA -0.254 4.405 4.660 -0.002 0.000 0.311 109 W C 2.003 178.331 176.519 -0.320 0.000 1.213 109 W CA 2.320 59.589 57.345 -0.127 0.000 1.274 109 W CB -0.384 29.056 29.460 -0.033 0.000 1.148 109 W HN 0.047 nan 8.180 nan 0.000 0.498 110 L N -0.974 120.261 121.223 0.019 0.000 2.017 110 L HA -0.291 4.049 4.340 -0.001 0.000 0.208 110 L C 2.768 178.933 176.870 -1.176 0.000 1.073 110 L CA 1.510 55.960 54.840 -0.650 0.000 0.745 110 L CB -1.251 40.316 42.059 -0.821 0.000 0.894 110 L HN 0.079 nan 8.230 nan 0.000 0.432 111 H N -0.178 118.511 119.070 -0.636 0.000 2.353 111 H HA -0.199 4.356 4.556 -0.001 0.000 0.300 111 H C 2.244 177.386 175.328 -0.310 0.000 1.090 111 H CA 1.735 57.629 56.048 -0.256 0.000 1.327 111 H CB 0.122 29.830 29.762 -0.089 0.000 1.383 111 H HN 0.279 nan 8.280 nan 0.000 0.508 112 K N 0.581 120.755 120.400 -0.377 0.000 2.026 112 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 112 K C 2.617 178.955 176.600 -0.437 0.000 1.048 112 K CA 1.392 57.436 56.287 -0.405 0.000 0.929 112 K CB -0.361 31.756 32.500 -0.639 0.000 0.713 112 K HN 0.159 nan 8.250 nan 0.000 0.439 113 c N 0.537 118.783 118.600 -0.589 0.000 2.429 113 c HA -0.110 4.459 4.570 -0.001 0.000 0.277 113 c C 2.392 176.378 174.090 -0.174 0.000 1.262 113 c CA 0.529 56.544 56.329 -0.524 0.000 1.733 113 c CB -1.295 40.716 42.510 -0.832 0.000 2.010 113 c HN 0.708 nan 8.230 nan 0.000 0.483 114 W N 1.039 122.232 121.300 -0.178 0.000 2.335 114 W HA -0.075 4.585 4.660 -0.001 0.000 0.311 114 W C 2.597 179.054 176.519 -0.104 0.000 1.213 114 W CA 1.530 58.841 57.345 -0.055 0.000 1.274 114 W CB -1.484 28.032 29.460 0.094 0.000 1.148 114 W HN 0.429 nan 8.180 nan 0.000 0.498 115 K N 0.651 120.940 120.400 -0.186 0.000 2.057 115 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 115 K C 1.846 178.346 176.600 -0.167 0.000 1.049 115 K CA 1.879 57.925 56.287 -0.402 0.000 0.931 115 K CB -0.210 31.760 32.500 -0.884 0.000 0.714 115 K HN 0.040 nan 8.250 nan 0.000 0.440 116 E N -0.174 119.920 120.200 -0.177 0.000 2.106 116 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 116 E C 1.985 178.558 176.600 -0.045 0.000 0.984 116 E CA 1.340 57.666 56.400 -0.123 0.000 0.806 116 E CB 0.133 29.739 29.700 -0.157 0.000 0.750 116 E HN 0.234 nan 8.360 nan 0.000 0.458 117 S N 0.275 115.975 115.700 0.001 0.000 2.368 117 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 117 S C 0.754 175.401 174.600 0.078 0.000 1.029 117 S CA 1.008 59.240 58.200 0.053 0.000 0.988 117 S CB 0.114 63.378 63.200 0.107 0.000 0.838 117 S HN 0.175 nan 8.310 nan 0.000 0.462 118 D N -0.312 120.158 120.400 0.116 0.000 2.472 118 D HA 0.291 4.931 4.640 -0.001 0.000 0.248 118 D C -2.497 173.899 176.300 0.161 0.000 1.271 118 D CA -1.925 52.159 54.000 0.140 0.000 0.888 118 D CB 1.190 42.114 40.800 0.207 0.000 1.337 118 D HN -0.058 nan 8.370 nan 0.000 0.526 119 P HA -0.070 nan 4.420 nan 0.000 0.223 119 P C 1.321 178.679 177.300 0.096 0.000 1.151 119 P CA 0.715 63.871 63.100 0.095 0.000 0.787 119 P CB 0.531 32.243 31.700 0.020 0.000 0.788 120 K N -0.321 120.071 120.400 -0.013 0.000 2.002 120 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 120 K C 1.662 178.172 176.600 -0.151 0.000 1.048 120 K CA 1.552 57.736 56.287 -0.172 0.000 0.930 120 K CB -0.390 31.858 32.500 -0.420 0.000 0.714 120 K HN 0.202 nan 8.250 nan 0.000 0.438 121 H N -2.266 116.904 119.070 0.166 0.000 2.562 121 H HA 0.054 4.609 4.556 -0.001 0.000 0.267 121 H C -0.413 175.201 175.328 0.477 0.000 0.959 121 H CA -0.207 55.996 56.048 0.259 0.000 1.204 121 H CB 0.130 29.918 29.762 0.043 0.000 1.430 121 H HN 0.143 nan 8.280 nan 0.000 0.545 122 Y N 2.162 122.672 120.300 0.350 0.000 2.610 122 Y HA 0.162 4.712 4.550 -0.000 0.000 0.332 122 Y C -0.513 175.638 175.900 0.419 0.000 1.201 122 Y CA -0.822 57.454 58.100 0.294 0.000 1.465 122 Y CB -0.040 38.550 38.460 0.217 0.000 1.283 122 Y HN 0.045 nan 8.280 nan 0.000 0.563 123 F N 4.766 124.282 119.950 -0.723 0.000 2.645 123 F HA 0.640 5.166 4.527 -0.001 0.000 0.310 123 F C -2.510 172.942 175.800 -0.580 0.000 1.102 123 F CA -1.675 56.055 58.000 -0.450 0.000 0.952 123 F CB 0.873 39.803 39.000 -0.117 0.000 1.326 123 F HN 0.379 nan 8.300 nan 0.000 0.456 124 L N 3.748 124.986 121.223 0.026 0.000 2.356 124 L HA 0.590 4.930 4.340 -0.001 0.000 0.277 124 L C -0.497 176.546 176.870 0.288 0.000 0.996 124 L CA -0.828 54.105 54.840 0.155 0.000 0.822 124 L CB 0.947 43.215 42.059 0.349 0.000 1.256 124 L HN 0.625 nan 8.230 nan 0.000 0.413 125 I N 0.000 120.723 120.570 0.255 0.000 2.984 125 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 125 I CA 0.000 61.429 61.300 0.215 0.000 1.566 125 I CB 0.000 38.038 38.000 0.063 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494