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 1y2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 3.052 124.295 121.223 0.033 0.000 2.331 2 L HA 0.606 4.945 4.340 -0.002 0.000 0.278 2 L C 0.933 177.817 176.870 0.025 0.000 1.106 2 L CA 0.055 54.920 54.840 0.042 0.000 0.824 2 L CB 1.642 43.745 42.059 0.074 0.000 1.142 2 L HN 0.997 nan 8.230 nan 0.000 0.443 3 S N 2.740 118.450 115.700 0.017 0.000 2.669 3 S HA 0.388 4.857 4.470 -0.002 0.000 0.270 3 S C -1.931 172.672 174.600 0.004 0.000 1.225 3 S CA -1.237 56.968 58.200 0.008 0.000 0.991 3 S CB 1.407 64.609 63.200 0.004 0.000 0.987 3 S HN 0.367 nan 8.310 nan 0.000 0.552 4 P HA -0.099 nan 4.420 nan 0.000 0.215 4 P C 1.662 178.958 177.300 -0.007 0.000 1.157 4 P CA 2.137 65.235 63.100 -0.003 0.000 0.874 4 P CB -0.300 31.399 31.700 -0.003 0.000 0.790 5 A N -0.036 122.780 122.820 -0.006 0.000 1.873 5 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 5 A C 2.093 179.670 177.584 -0.012 0.000 1.193 5 A CA 2.353 54.385 52.037 -0.009 0.000 0.629 5 A CB -1.594 17.401 19.000 -0.008 0.000 0.826 5 A HN 0.112 nan 8.150 nan 0.000 0.447 6 D N -0.399 119.998 120.400 -0.006 0.000 2.116 6 D HA -0.158 4.480 4.640 -0.002 0.000 0.193 6 D C 1.950 178.234 176.300 -0.027 0.000 0.998 6 D CA 1.700 55.698 54.000 -0.004 0.000 0.836 6 D CB -0.307 40.505 40.800 0.019 0.000 0.951 6 D HN 0.471 nan 8.370 nan 0.000 0.449 7 K N -0.089 120.297 120.400 -0.024 0.000 2.044 7 K HA -0.102 4.217 4.320 -0.002 0.000 0.210 7 K C 2.218 178.783 176.600 -0.057 0.000 1.049 7 K CA 1.568 57.827 56.287 -0.047 0.000 0.927 7 K CB -0.265 32.220 32.500 -0.024 0.000 0.713 7 K HN 0.044 nan 8.250 nan 0.000 0.443 8 T N 0.595 115.129 114.554 -0.034 0.000 2.746 8 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 8 T C 1.428 176.112 174.700 -0.027 0.000 1.039 8 T CA 1.601 63.685 62.100 -0.026 0.000 1.142 8 T CB -0.388 68.470 68.868 -0.016 0.000 0.866 8 T HN 0.339 nan 8.240 nan 0.000 0.444 9 N N 0.381 119.064 118.700 -0.029 0.000 2.120 9 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 9 N C 1.848 177.343 175.510 -0.026 0.000 1.024 9 N CA 0.903 53.941 53.050 -0.021 0.000 0.852 9 N CB -0.190 38.286 38.487 -0.019 0.000 1.003 9 N HN 0.115 nan 8.380 nan 0.000 0.424 10 V N 1.737 121.602 119.914 -0.082 0.000 2.358 10 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 10 V C 2.064 178.103 176.094 -0.091 0.000 1.047 10 V CA 1.524 63.725 62.300 -0.166 0.000 1.035 10 V CB -0.335 31.210 31.823 -0.463 0.000 0.658 10 V HN 0.273 nan 8.190 nan 0.000 0.452 11 K N 0.140 120.491 120.400 -0.081 0.000 2.097 11 K HA -0.113 4.205 4.320 -0.002 0.000 0.206 11 K C 2.268 178.897 176.600 0.048 0.000 1.049 11 K CA 1.417 57.696 56.287 -0.013 0.000 0.933 11 K CB -0.343 32.139 32.500 -0.031 0.000 0.717 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.734 124.570 122.820 0.027 0.000 1.841 12 A HA -0.077 4.242 4.320 -0.002 0.000 0.214 12 A C 2.432 180.052 177.584 0.060 0.000 1.195 12 A CA 1.821 53.879 52.037 0.036 0.000 0.611 12 A CB -0.743 18.269 19.000 0.019 0.000 0.835 12 A HN 0.305 nan 8.150 nan 0.000 0.443 13 A N -1.800 121.068 122.820 0.080 0.000 1.902 13 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 13 A C 2.137 179.796 177.584 0.125 0.000 1.181 13 A CA 1.351 53.454 52.037 0.111 0.000 0.623 13 A CB -0.862 18.227 19.000 0.148 0.000 0.818 13 A HN 0.825 nan 8.150 nan 0.000 0.443 14 W N 0.874 122.171 121.300 -0.006 0.000 2.402 14 W HA -0.103 4.556 4.660 -0.001 0.000 0.286 14 W C 2.052 178.576 176.519 0.009 0.000 1.221 14 W CA 1.356 58.703 57.345 0.003 0.000 1.257 14 W CB -0.433 28.997 29.460 -0.050 0.000 1.120 14 W HN 0.395 nan 8.180 nan 0.000 0.551 15 G N 1.192 110.060 108.800 0.113 0.000 2.446 15 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.217 15 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.217 15 G C 1.600 176.483 174.900 -0.029 0.000 1.168 15 G CA 0.945 46.072 45.100 0.045 0.000 0.771 15 G HN 0.063 nan 8.290 nan 0.000 0.551 16 K N 0.368 120.753 120.400 -0.026 0.000 2.147 16 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 16 K C 2.618 179.175 176.600 -0.073 0.000 1.049 16 K CA 0.610 56.881 56.287 -0.026 0.000 0.936 16 K CB -0.837 31.669 32.500 0.010 0.000 0.722 16 K HN 0.298 nan 8.250 nan 0.000 0.446 17 V N 0.772 120.567 119.914 -0.199 0.000 2.287 17 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 17 V C 1.895 177.803 176.094 -0.310 0.000 1.053 17 V CA 1.891 63.990 62.300 -0.336 0.000 1.027 17 V CB -1.324 30.014 31.823 -0.808 0.000 0.646 17 V HN 0.596 nan 8.190 nan 0.000 0.447 18 G N 0.155 108.785 108.800 -0.284 0.000 2.651 18 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.315 18 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.315 18 G C 1.081 175.837 174.900 -0.239 0.000 1.258 18 G CA 0.819 45.811 45.100 -0.180 0.000 1.002 18 G HN 1.259 nan 8.290 nan 0.000 0.551 19 A N -0.937 121.731 122.820 -0.253 0.000 2.239 19 A HA 0.186 4.505 4.320 -0.002 0.000 0.209 19 A C 1.695 178.945 177.584 -0.556 0.000 1.171 19 A CA 1.879 53.706 52.037 -0.350 0.000 0.768 19 A CB -0.441 18.343 19.000 -0.361 0.000 0.790 19 A HN 0.703 nan 8.150 nan 0.000 0.478 20 H N -1.349 117.423 119.070 -0.497 0.000 2.551 20 H HA 0.275 4.830 4.556 -0.002 0.000 0.271 20 H C 2.304 177.059 175.328 -0.956 0.000 0.984 20 H CA 0.590 56.151 56.048 -0.812 0.000 1.164 20 H CB 0.047 29.037 29.762 -1.287 0.000 1.437 20 H HN 0.544 nan 8.280 nan 0.000 0.550 21 A N 1.292 123.771 122.820 -0.568 0.000 1.896 21 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 21 A C 2.745 180.227 177.584 -0.170 0.000 1.206 21 A CA 2.027 53.846 52.037 -0.364 0.000 0.647 21 A CB -1.306 17.600 19.000 -0.158 0.000 0.828 21 A HN 0.464 nan 8.150 nan 0.000 0.455 22 G N -0.169 108.545 108.800 -0.143 0.000 2.491 22 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.218 22 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.218 22 G C 1.509 176.377 174.900 -0.052 0.000 1.180 22 G CA 1.413 46.473 45.100 -0.067 0.000 0.774 22 G HN 0.827 nan 8.290 nan 0.000 0.562 23 E N -0.471 119.667 120.200 -0.103 0.000 2.150 23 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 23 E C 2.090 178.745 176.600 0.091 0.000 0.985 23 E CA 0.719 57.108 56.400 -0.018 0.000 0.814 23 E CB -0.518 29.175 29.700 -0.012 0.000 0.752 23 E HN 0.733 nan 8.360 nan 0.000 0.466 24 Y N 0.414 120.640 120.300 -0.124 0.000 2.314 24 Y HA 0.009 4.557 4.550 -0.002 0.000 0.293 24 Y C 2.657 178.523 175.900 -0.056 0.000 1.129 24 Y CA 0.064 58.071 58.100 -0.156 0.000 1.201 24 Y CB -0.052 38.256 38.460 -0.253 0.000 0.999 24 Y HN 0.229 nan 8.280 nan 0.000 0.541 25 G N 0.301 109.175 108.800 0.124 0.000 2.402 25 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 25 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 25 G C 1.853 176.782 174.900 0.048 0.000 1.162 25 G CA 0.909 46.064 45.100 0.091 0.000 0.777 25 G HN 0.422 nan 8.290 nan 0.000 0.539 26 A N 0.708 123.555 122.820 0.046 0.000 1.877 26 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 26 A C 2.165 179.761 177.584 0.020 0.000 1.186 26 A CA 2.054 54.112 52.037 0.036 0.000 0.620 26 A CB -0.502 18.516 19.000 0.029 0.000 0.822 26 A HN 0.479 nan 8.150 nan 0.000 0.443 27 E N -0.159 120.064 120.200 0.039 0.000 2.077 27 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 27 E C 2.116 178.714 176.600 -0.004 0.000 0.989 27 E CA 0.982 57.403 56.400 0.035 0.000 0.800 27 E CB -0.251 29.494 29.700 0.077 0.000 0.746 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 A N 1.039 123.854 122.820 -0.007 0.000 1.933 28 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 28 A C 2.179 179.693 177.584 -0.116 0.000 1.175 28 A CA 1.023 53.036 52.037 -0.040 0.000 0.628 28 A CB -0.559 18.437 19.000 -0.007 0.000 0.814 28 A HN 0.295 nan 8.150 nan 0.000 0.444 29 L N -1.133 119.995 121.223 -0.158 0.000 1.994 29 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 29 L C 2.665 179.229 176.870 -0.511 0.000 1.071 29 L CA 1.907 56.498 54.840 -0.416 0.000 0.745 29 L CB -0.564 41.318 42.059 -0.295 0.000 0.892 29 L HN 0.522 nan 8.230 nan 0.000 0.431 30 E N 0.187 120.292 120.200 -0.157 0.000 2.085 30 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 30 E C 2.360 178.961 176.600 0.001 0.000 0.994 30 E CA 1.248 57.660 56.400 0.021 0.000 0.801 30 E CB 0.095 29.838 29.700 0.072 0.000 0.743 30 E HN 0.292 nan 8.360 nan 0.000 0.453 31 R N -0.093 120.386 120.500 -0.036 0.000 2.091 31 R HA -0.168 4.170 4.340 -0.002 0.000 0.238 31 R C 2.531 178.828 176.300 -0.005 0.000 1.136 31 R CA 1.771 57.859 56.100 -0.020 0.000 0.959 31 R CB -0.356 29.926 30.300 -0.029 0.000 0.856 31 R HN 0.348 nan 8.270 nan 0.000 0.437 32 M N 0.002 119.578 119.600 -0.040 0.000 2.117 32 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 32 M C 1.392 177.770 176.300 0.129 0.000 1.065 32 M CA 1.718 57.061 55.300 0.072 0.000 1.114 32 M CB -0.009 32.518 32.600 -0.122 0.000 1.361 32 M HN 0.012 nan 8.290 nan 0.000 0.408 33 F N 0.736 120.739 119.950 0.088 0.000 2.134 33 F HA -0.172 4.355 4.527 -0.002 0.000 0.299 33 F C 2.136 177.960 175.800 0.041 0.000 1.097 33 F CA 1.218 59.254 58.000 0.060 0.000 1.264 33 F CB -1.139 37.867 39.000 0.010 0.000 1.001 33 F HN 0.150 nan 8.300 nan 0.000 0.479 34 L N -1.282 120.046 121.223 0.175 0.000 2.072 34 L HA -0.138 4.201 4.340 -0.002 0.000 0.205 34 L C 2.280 179.121 176.870 -0.048 0.000 1.079 34 L CA 1.314 56.191 54.840 0.062 0.000 0.752 34 L CB -0.763 41.319 42.059 0.038 0.000 0.906 34 L HN 0.060 nan 8.230 nan 0.000 0.436 35 S N -0.865 114.734 115.700 -0.169 0.000 2.439 35 S HA 0.079 4.547 4.470 -0.002 0.000 0.224 35 S C 0.357 174.537 174.600 -0.700 0.000 1.029 35 S CA 0.554 58.434 58.200 -0.532 0.000 0.946 35 S CB 0.090 62.788 63.200 -0.835 0.000 0.797 35 S HN 0.213 nan 8.310 nan 0.000 0.504 36 F N 0.833 120.843 119.950 0.100 0.000 2.660 36 F HA 0.400 4.927 4.527 -0.001 0.000 0.352 36 F C -2.475 173.416 175.800 0.151 0.000 1.257 36 F CA -2.182 55.883 58.000 0.107 0.000 1.200 36 F CB 1.199 40.256 39.000 0.096 0.000 1.473 36 F HN -0.081 nan 8.300 nan 0.000 0.561 37 P HA -0.148 nan 4.420 nan 0.000 0.225 37 P C 1.769 179.190 177.300 0.201 0.000 1.148 37 P CA 1.421 64.640 63.100 0.198 0.000 0.779 37 P CB -0.105 31.663 31.700 0.113 0.000 0.780 38 T N -3.800 110.883 114.554 0.215 0.000 2.962 38 T HA -0.132 4.217 4.350 -0.002 0.000 0.270 38 T C 1.679 176.528 174.700 0.249 0.000 1.088 38 T CA 1.779 63.989 62.100 0.183 0.000 1.127 38 T CB -1.694 67.272 68.868 0.163 0.000 0.883 38 T HN 0.225 nan 8.240 nan 0.000 0.493 39 T N -0.317 114.449 114.554 0.354 0.000 3.035 39 T HA 0.090 4.439 4.350 -0.002 0.000 0.268 39 T C 1.816 176.877 174.700 0.602 0.000 1.109 39 T CA 0.549 62.947 62.100 0.497 0.000 1.119 39 T CB -0.426 68.703 68.868 0.435 0.000 0.900 39 T HN 0.416 nan 8.240 nan 0.000 0.503 40 K N 1.257 121.890 120.400 0.388 0.000 2.283 40 K HA -0.059 4.260 4.320 -0.002 0.000 0.202 40 K C 2.619 179.291 176.600 0.119 0.000 1.048 40 K CA 1.524 57.913 56.287 0.170 0.000 0.948 40 K CB -0.438 32.058 32.500 -0.007 0.000 0.742 40 K HN 0.682 nan 8.250 nan 0.000 0.458 41 T N -1.681 112.898 114.554 0.043 0.000 2.946 41 T HA -0.172 4.177 4.350 -0.002 0.000 0.271 41 T C 1.444 175.959 174.700 -0.308 0.000 1.104 41 T CA 1.014 63.014 62.100 -0.166 0.000 1.114 41 T CB -0.316 68.391 68.868 -0.269 0.000 0.867 41 T HN 0.201 nan 8.240 nan 0.000 0.513 42 Y N -0.163 120.133 120.300 -0.007 0.000 2.482 42 Y HA 0.427 4.976 4.550 -0.001 0.000 0.270 42 Y C 0.449 176.060 175.900 -0.483 0.000 1.152 42 Y CA -0.789 57.153 58.100 -0.264 0.000 1.292 42 Y CB 0.210 38.428 38.460 -0.404 0.000 1.070 42 Y HN 0.253 nan 8.280 nan 0.000 0.528 43 F N 0.218 120.147 119.950 -0.034 0.000 2.623 43 F HA 0.344 4.870 4.527 -0.002 0.000 0.361 43 F C -1.824 173.911 175.800 -0.108 0.000 1.469 43 F CA -2.266 55.576 58.000 -0.264 0.000 1.126 43 F CB 0.576 39.151 39.000 -0.707 0.000 1.221 43 F HN -0.128 nan 8.300 nan 0.000 0.536 44 P HA -0.195 nan 4.420 nan 0.000 0.220 44 P C 1.197 178.629 177.300 0.220 0.000 1.148 44 P CA 1.645 64.834 63.100 0.150 0.000 0.803 44 P CB -0.125 31.621 31.700 0.078 0.000 0.782 45 H N -2.937 116.206 119.070 0.122 0.000 2.539 45 H HA 0.192 4.747 4.556 -0.002 0.000 0.267 45 H C 0.166 175.701 175.328 0.346 0.000 0.982 45 H CA -0.563 55.601 56.048 0.192 0.000 1.146 45 H CB -0.915 28.960 29.762 0.189 0.000 1.382 45 H HN 0.020 nan 8.280 nan 0.000 0.577 46 F N 1.943 121.729 119.950 -0.273 0.000 2.399 46 F HA 0.240 4.766 4.527 -0.002 0.000 0.328 46 F C 0.349 176.068 175.800 -0.135 0.000 1.084 46 F CA -1.800 56.056 58.000 -0.239 0.000 1.053 46 F CB 1.354 40.196 39.000 -0.264 0.000 1.209 46 F HN -0.015 nan 8.300 nan 0.000 0.502 47 D N 2.599 122.999 120.400 0.001 0.000 2.365 47 D HA 0.212 4.851 4.640 -0.002 0.000 0.237 47 D C 0.132 176.427 176.300 -0.009 0.000 1.190 47 D CA 0.116 54.103 54.000 -0.022 0.000 0.867 47 D CB 0.349 41.115 40.800 -0.058 0.000 1.050 47 D HN 0.467 nan 8.370 nan 0.000 0.491 48 L N 2.766 123.972 121.223 -0.028 0.000 2.685 48 L HA 0.131 4.470 4.340 -0.002 0.000 0.233 48 L C 0.913 177.786 176.870 0.004 0.000 1.173 48 L CA -0.371 54.431 54.840 -0.063 0.000 0.961 48 L CB -0.506 41.394 42.059 -0.265 0.000 1.217 48 L HN 0.322 nan 8.230 nan 0.000 0.478 49 S N -1.964 113.746 115.700 0.015 0.000 2.585 49 S HA 0.031 4.500 4.470 -0.002 0.000 0.273 49 S C 0.079 174.725 174.600 0.077 0.000 1.339 49 S CA -0.497 57.733 58.200 0.051 0.000 1.028 49 S CB 0.510 63.734 63.200 0.041 0.000 0.906 49 S HN 0.350 nan 8.310 nan 0.000 0.528 50 H N 1.084 120.171 119.070 0.028 0.000 3.187 50 H HA 0.351 4.906 4.556 -0.002 0.000 0.286 50 H C 1.562 176.906 175.328 0.026 0.000 0.944 50 H CA 1.608 57.676 56.048 0.033 0.000 1.429 50 H CB -0.607 29.171 29.762 0.026 0.000 1.483 50 H HN 1.229 nan 8.280 nan 0.000 0.555 51 G N 3.391 111.987 108.800 -0.340 0.000 2.136 51 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.242 51 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.242 51 G C 0.371 175.219 174.900 -0.088 0.000 0.989 51 G CA 0.319 45.284 45.100 -0.224 0.000 0.682 51 G HN 0.910 nan 8.290 nan 0.000 0.522 52 S N -0.035 115.629 115.700 -0.061 0.000 2.537 52 S HA 0.563 5.032 4.470 -0.002 0.000 0.286 52 S C 1.851 176.416 174.600 -0.060 0.000 1.299 52 S CA 0.706 58.877 58.200 -0.048 0.000 1.067 52 S CB 1.083 64.262 63.200 -0.036 0.000 0.864 52 S HN 1.680 nan 8.310 nan 0.000 0.494 53 A N 4.252 127.029 122.820 -0.072 0.000 2.015 53 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 53 A C 2.163 179.684 177.584 -0.104 0.000 1.163 53 A CA 1.418 53.412 52.037 -0.070 0.000 0.646 53 A CB -0.672 18.290 19.000 -0.063 0.000 0.806 53 A HN 0.942 nan 8.150 nan 0.000 0.448 54 Q N -0.548 119.134 119.800 -0.197 0.000 2.084 54 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 54 Q C 2.057 177.919 176.000 -0.230 0.000 0.978 54 Q CA 1.779 57.330 55.803 -0.420 0.000 0.844 54 Q CB -0.192 28.032 28.738 -0.858 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.426 55 V N 0.920 120.807 119.914 -0.045 0.000 2.358 55 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 55 V C 2.160 178.330 176.094 0.128 0.000 1.047 55 V CA 1.424 63.825 62.300 0.168 0.000 1.035 55 V CB -0.441 31.485 31.823 0.173 0.000 0.658 55 V HN 0.238 nan 8.190 nan 0.000 0.452 56 K N 0.789 121.213 120.400 0.040 0.000 2.032 56 K HA -0.139 4.179 4.320 -0.002 0.000 0.209 56 K C 2.275 178.902 176.600 0.045 0.000 1.048 56 K CA 1.745 58.047 56.287 0.024 0.000 0.927 56 K CB -1.180 31.314 32.500 -0.010 0.000 0.712 56 K HN 0.531 nan 8.250 nan 0.000 0.441 57 G N 0.167 108.994 108.800 0.043 0.000 2.421 57 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.216 57 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.216 57 G C 1.581 176.565 174.900 0.141 0.000 1.171 57 G CA 1.313 46.452 45.100 0.064 0.000 0.775 57 G HN 0.399 nan 8.290 nan 0.000 0.543 58 H N 0.671 119.820 119.070 0.132 0.000 2.357 58 H HA 0.038 4.593 4.556 -0.002 0.000 0.301 58 H C 2.746 178.174 175.328 0.167 0.000 1.082 58 H CA 1.754 57.945 56.048 0.239 0.000 1.342 58 H CB -0.599 29.442 29.762 0.464 0.000 1.389 58 H HN 0.233 nan 8.280 nan 0.000 0.511 59 G N 0.592 109.446 108.800 0.090 0.000 2.469 59 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.219 59 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.219 59 G C 1.736 176.635 174.900 -0.002 0.000 1.150 59 G CA 0.920 46.032 45.100 0.021 0.000 0.763 59 G HN 0.399 nan 8.290 nan 0.000 0.561 60 K N 0.624 121.030 120.400 0.010 0.000 2.026 60 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 60 K C 2.553 179.161 176.600 0.015 0.000 1.048 60 K CA 1.225 57.521 56.287 0.015 0.000 0.929 60 K CB -0.175 32.335 32.500 0.016 0.000 0.713 60 K HN 0.233 nan 8.250 nan 0.000 0.439 61 K N 0.338 120.731 120.400 -0.012 0.000 2.063 61 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 61 K C 2.098 178.683 176.600 -0.024 0.000 1.048 61 K CA 1.415 57.697 56.287 -0.009 0.000 0.928 61 K CB -0.200 32.302 32.500 0.004 0.000 0.713 61 K HN 0.020 nan 8.250 nan 0.000 0.442 62 V N 1.633 121.488 119.914 -0.099 0.000 2.358 62 V HA -0.220 3.898 4.120 -0.002 0.000 0.246 62 V C 2.496 178.626 176.094 0.061 0.000 1.047 62 V CA 1.961 64.238 62.300 -0.039 0.000 1.035 62 V CB -0.729 31.045 31.823 -0.083 0.000 0.658 62 V HN 0.342 nan 8.190 nan 0.000 0.452 63 A N -0.076 122.807 122.820 0.105 0.000 1.902 63 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 63 A C 1.977 179.700 177.584 0.230 0.000 1.181 63 A CA 1.991 54.175 52.037 0.245 0.000 0.623 63 A CB -0.643 18.483 19.000 0.210 0.000 0.818 63 A HN 0.515 nan 8.150 nan 0.000 0.443 64 D N 0.076 120.556 120.400 0.133 0.000 2.149 64 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 64 D C 2.175 178.527 176.300 0.087 0.000 0.990 64 D CA 1.551 55.618 54.000 0.112 0.000 0.839 64 D CB -0.339 40.507 40.800 0.077 0.000 0.948 64 D HN 0.431 nan 8.370 nan 0.000 0.460 65 A N 0.206 123.064 122.820 0.063 0.000 1.929 65 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 65 A C 2.340 179.915 177.584 -0.015 0.000 1.176 65 A CA 0.673 52.730 52.037 0.035 0.000 0.628 65 A CB -0.570 18.453 19.000 0.040 0.000 0.816 65 A HN 0.197 nan 8.150 nan 0.000 0.444 66 L N -0.802 120.393 121.223 -0.046 0.000 2.056 66 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 66 L C 2.743 179.382 176.870 -0.385 0.000 1.078 66 L CA 1.712 56.412 54.840 -0.233 0.000 0.749 66 L CB -0.980 40.889 42.059 -0.316 0.000 0.901 66 L HN 0.321 nan 8.230 nan 0.000 0.433 67 T N -0.579 113.854 114.554 -0.202 0.000 2.759 67 T HA -0.220 4.129 4.350 -0.002 0.000 0.269 67 T C 1.660 176.331 174.700 -0.049 0.000 1.042 67 T CA 1.881 63.938 62.100 -0.073 0.000 1.140 67 T CB -0.344 68.712 68.868 0.313 0.000 0.864 67 T HN 0.291 nan 8.240 nan 0.000 0.455 68 N N 0.970 119.679 118.700 0.014 0.000 2.244 68 N HA 0.027 4.766 4.740 -0.002 0.000 0.183 68 N C 1.842 177.418 175.510 0.110 0.000 1.016 68 N CA 1.113 54.216 53.050 0.090 0.000 0.866 68 N CB -0.301 38.252 38.487 0.109 0.000 0.980 68 N HN 0.357 nan 8.380 nan 0.000 0.430 69 A N -0.321 122.524 122.820 0.043 0.000 1.968 69 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 69 A C 2.246 179.902 177.584 0.120 0.000 1.169 69 A CA 1.151 53.245 52.037 0.095 0.000 0.638 69 A CB -0.583 18.444 19.000 0.045 0.000 0.812 69 A HN 0.166 nan 8.150 nan 0.000 0.446 70 V N -0.100 119.802 119.914 -0.020 0.000 2.358 70 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 70 V C 2.995 179.023 176.094 -0.111 0.000 1.047 70 V CA 1.774 63.975 62.300 -0.164 0.000 1.035 70 V CB -1.228 30.351 31.823 -0.408 0.000 0.658 70 V HN 0.570 nan 8.190 nan 0.000 0.452 71 A N -1.341 121.408 122.820 -0.117 0.000 2.019 71 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 71 A C 1.636 178.966 177.584 -0.424 0.000 1.164 71 A CA 1.383 53.275 52.037 -0.241 0.000 0.644 71 A CB -0.470 18.381 19.000 -0.249 0.000 0.805 71 A HN 0.708 nan 8.150 nan 0.000 0.449 72 H N -1.476 117.596 119.070 0.003 0.000 2.505 72 H HA 0.200 4.755 4.556 -0.002 0.000 0.260 72 H C 1.264 176.605 175.328 0.021 0.000 1.168 72 H CA 0.044 56.098 56.048 0.010 0.000 0.945 72 H CB 0.282 30.050 29.762 0.010 0.000 1.800 72 H HN 0.201 nan 8.280 nan 0.000 0.586 73 V N 0.737 120.692 119.914 0.069 0.000 2.527 73 V HA -0.227 3.892 4.120 -0.002 0.000 0.255 73 V C 1.220 177.359 176.094 0.075 0.000 1.081 73 V CA 2.100 64.448 62.300 0.080 0.000 1.092 73 V CB 0.056 31.888 31.823 0.016 0.000 0.673 73 V HN 0.465 nan 8.190 nan 0.000 0.470 74 D N -0.877 119.562 120.400 0.065 0.000 2.339 74 D HA 0.064 4.703 4.640 -0.002 0.000 0.217 74 D C 0.378 176.713 176.300 0.059 0.000 1.050 74 D CA 0.545 54.577 54.000 0.053 0.000 0.856 74 D CB 0.469 41.292 40.800 0.038 0.000 0.922 74 D HN 0.549 nan 8.370 nan 0.000 0.518 75 D N -0.112 120.336 120.400 0.079 0.000 3.118 75 D HA 0.107 4.746 4.640 -0.002 0.000 0.352 75 D C 1.445 177.767 176.300 0.036 0.000 1.498 75 D CA -0.087 53.944 54.000 0.050 0.000 0.759 75 D CB 0.081 40.913 40.800 0.053 0.000 1.251 75 D HN -0.197 nan 8.370 nan 0.000 0.504 76 M N -0.050 119.575 119.600 0.041 0.000 2.108 76 M HA -0.039 4.440 4.480 -0.002 0.000 0.261 76 M C -0.817 175.471 176.300 -0.020 0.000 1.066 76 M CA 1.792 57.104 55.300 0.019 0.000 1.107 76 M CB -1.233 31.375 32.600 0.013 0.000 1.356 76 M HN 0.114 nan 8.290 nan 0.000 0.406 77 P HA -0.134 nan 4.420 nan 0.000 0.216 77 P C 0.878 178.159 177.300 -0.032 0.000 1.153 77 P CA 1.265 64.345 63.100 -0.034 0.000 0.858 77 P CB -0.165 31.518 31.700 -0.028 0.000 0.789 78 N N -0.725 117.955 118.700 -0.033 0.000 2.173 78 N HA -0.036 4.703 4.740 -0.002 0.000 0.184 78 N C 1.780 177.246 175.510 -0.074 0.000 1.025 78 N CA 1.355 54.377 53.050 -0.046 0.000 0.852 78 N CB -0.985 37.475 38.487 -0.045 0.000 0.998 78 N HN 0.013 nan 8.380 nan 0.000 0.427 79 A N 1.049 123.810 122.820 -0.100 0.000 2.024 79 A HA -0.044 4.274 4.320 -0.002 0.000 0.220 79 A C 1.991 179.537 177.584 -0.064 0.000 1.164 79 A CA 1.061 53.011 52.037 -0.144 0.000 0.643 79 A CB -0.427 18.493 19.000 -0.133 0.000 0.806 79 A HN 0.239 nan 8.150 nan 0.000 0.451 80 L N -1.588 119.612 121.223 -0.040 0.000 2.693 80 L HA 0.102 4.441 4.340 -0.002 0.000 0.235 80 L C 2.193 179.058 176.870 -0.009 0.000 1.127 80 L CA 0.180 55.007 54.840 -0.022 0.000 0.914 80 L CB 0.020 42.057 42.059 -0.036 0.000 1.193 80 L HN 0.295 nan 8.230 nan 0.000 0.502 81 S N 1.122 116.814 115.700 -0.013 0.000 2.390 81 S HA -0.364 4.105 4.470 -0.002 0.000 0.234 81 S C 2.200 176.813 174.600 0.022 0.000 1.063 81 S CA 2.204 60.404 58.200 -0.000 0.000 1.108 81 S CB -0.051 63.147 63.200 -0.004 0.000 0.975 81 S HN 0.586 nan 8.310 nan 0.000 0.442 82 A N 0.244 123.081 122.820 0.027 0.000 1.908 82 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 82 A C 2.071 179.699 177.584 0.073 0.000 1.181 82 A CA 1.538 53.602 52.037 0.045 0.000 0.627 82 A CB -0.620 18.403 19.000 0.039 0.000 0.818 82 A HN 0.465 nan 8.150 nan 0.000 0.445 83 L N -0.718 120.559 121.223 0.090 0.000 2.217 83 L HA 0.007 4.346 4.340 -0.002 0.000 0.211 83 L C 2.651 179.660 176.870 0.231 0.000 1.107 83 L CA 1.949 56.897 54.840 0.179 0.000 0.783 83 L CB -0.573 41.575 42.059 0.150 0.000 0.919 83 L HN 0.361 nan 8.230 nan 0.000 0.442 84 S N -1.035 114.725 115.700 0.101 0.000 2.383 84 S HA -0.159 4.310 4.470 -0.002 0.000 0.227 84 S C 1.669 176.283 174.600 0.024 0.000 1.026 84 S CA 1.291 59.524 58.200 0.056 0.000 0.981 84 S CB -0.164 63.036 63.200 -0.000 0.000 0.818 84 S HN 0.482 nan 8.310 nan 0.000 0.472 85 D N 0.993 121.403 120.400 0.017 0.000 2.097 85 D HA -0.063 4.576 4.640 -0.002 0.000 0.197 85 D C 1.980 178.255 176.300 -0.042 0.000 0.984 85 D CA 0.857 54.847 54.000 -0.017 0.000 0.826 85 D CB -0.514 40.350 40.800 0.107 0.000 0.973 85 D HN 0.328 nan 8.370 nan 0.000 0.460 86 L N 0.631 121.872 121.223 0.030 0.000 2.013 86 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 86 L C 2.109 178.920 176.870 -0.099 0.000 1.073 86 L CA 1.966 56.795 54.840 -0.019 0.000 0.753 86 L CB -0.473 41.578 42.059 -0.013 0.000 0.890 86 L HN 0.060 nan 8.230 nan 0.000 0.432 87 H N -0.982 118.085 119.070 -0.006 0.000 2.363 87 H HA 0.072 4.627 4.556 -0.001 0.000 0.301 87 H C 2.152 177.365 175.328 -0.193 0.000 1.074 87 H CA 1.342 57.418 56.048 0.048 0.000 1.354 87 H CB -0.299 29.622 29.762 0.266 0.000 1.397 87 H HN 0.510 nan 8.280 nan 0.000 0.516 88 A N 0.087 122.740 122.820 -0.278 0.000 1.898 88 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 88 A C 1.575 178.767 177.584 -0.653 0.000 1.181 88 A CA 1.810 53.374 52.037 -0.789 0.000 0.620 88 A CB -0.482 18.062 19.000 -0.760 0.000 0.819 88 A HN 0.568 nan 8.150 nan 0.000 0.442 89 H N -2.272 116.693 119.070 -0.176 0.000 2.516 89 H HA 0.193 4.748 4.556 -0.002 0.000 0.284 89 H C 2.039 177.300 175.328 -0.111 0.000 0.999 89 H CA 1.005 56.976 56.048 -0.128 0.000 1.303 89 H CB 0.431 30.148 29.762 -0.074 0.000 1.452 89 H HN 0.414 nan 8.280 nan 0.000 0.530 90 K N 0.874 121.263 120.400 -0.017 0.000 2.274 90 K HA 0.089 4.408 4.320 -0.002 0.000 0.219 90 K C 1.782 178.335 176.600 -0.078 0.000 1.058 90 K CA 0.180 56.442 56.287 -0.042 0.000 0.920 90 K CB 0.207 32.683 32.500 -0.040 0.000 1.124 90 K HN 0.074 nan 8.250 nan 0.000 0.464 91 L N 1.016 122.168 121.223 -0.119 0.000 2.046 91 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 91 L C 0.640 177.492 176.870 -0.030 0.000 1.077 91 L CA 0.955 55.729 54.840 -0.110 0.000 0.747 91 L CB -0.477 41.447 42.059 -0.224 0.000 0.896 91 L HN 0.308 nan 8.230 nan 0.000 0.432 92 R N -0.316 120.143 120.500 -0.068 0.000 3.322 92 R HA -0.142 4.197 4.340 -0.002 0.000 0.253 92 R C -0.617 175.778 176.300 0.157 0.000 0.987 92 R CA -0.169 55.890 56.100 -0.069 0.000 0.666 92 R CB -1.923 28.334 30.300 -0.072 0.000 1.072 92 R HN 0.092 nan 8.270 nan 0.000 0.447 93 V N 1.132 121.169 119.914 0.204 0.000 2.585 93 V HA -0.027 4.092 4.120 -0.002 0.000 0.296 93 V C 1.245 177.528 176.094 0.316 0.000 1.035 93 V CA 0.004 62.293 62.300 -0.017 0.000 1.084 93 V CB 1.057 32.742 31.823 -0.230 0.000 0.953 93 V HN 0.254 nan 8.190 nan 0.000 0.483 94 D N 6.411 126.952 120.400 0.236 0.000 2.443 94 D HA 0.044 4.683 4.640 -0.002 0.000 0.239 94 D C -1.568 174.862 176.300 0.217 0.000 1.136 94 D CA -1.230 52.934 54.000 0.273 0.000 0.879 94 D CB 1.910 42.858 40.800 0.246 0.000 1.195 94 D HN 0.252 nan 8.370 nan 0.000 0.443 95 P HA -0.179 nan 4.420 nan 0.000 0.217 95 P C 1.541 178.922 177.300 0.134 0.000 1.148 95 P CA 1.082 64.193 63.100 0.018 0.000 0.828 95 P CB 0.010 31.595 31.700 -0.191 0.000 0.783 96 V N -2.238 117.722 119.914 0.077 0.000 2.594 96 V HA -0.256 3.863 4.120 -0.002 0.000 0.253 96 V C 1.490 177.594 176.094 0.017 0.000 1.069 96 V CA 2.174 64.496 62.300 0.037 0.000 1.082 96 V CB -1.938 29.897 31.823 0.020 0.000 0.680 96 V HN 0.029 nan 8.190 nan 0.000 0.469 97 N N 0.364 119.073 118.700 0.015 0.000 2.453 97 N HA 0.051 4.790 4.740 -0.002 0.000 0.183 97 N C 1.353 176.736 175.510 -0.212 0.000 1.041 97 N CA 1.490 54.464 53.050 -0.126 0.000 0.900 97 N CB -0.489 37.878 38.487 -0.200 0.000 0.961 97 N HN 0.600 nan 8.380 nan 0.000 0.443 98 F N 1.350 121.219 119.950 -0.135 0.000 2.186 98 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 98 F C 2.258 177.987 175.800 -0.118 0.000 1.090 98 F CA 0.893 58.812 58.000 -0.136 0.000 1.307 98 F CB -0.164 38.732 39.000 -0.174 0.000 1.019 98 F HN 0.064 nan 8.300 nan 0.000 0.489 99 K N 0.942 121.368 120.400 0.043 0.000 2.147 99 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 99 K C 1.623 178.171 176.600 -0.087 0.000 1.049 99 K CA 1.620 57.896 56.287 -0.019 0.000 0.936 99 K CB -0.708 31.768 32.500 -0.039 0.000 0.722 99 K HN 0.302 nan 8.250 nan 0.000 0.446 100 L N 0.215 121.314 121.223 -0.207 0.000 2.072 100 L HA -0.068 4.271 4.340 -0.002 0.000 0.205 100 L C 2.480 179.264 176.870 -0.143 0.000 1.079 100 L CA 0.527 55.123 54.840 -0.406 0.000 0.752 100 L CB -0.537 41.135 42.059 -0.645 0.000 0.906 100 L HN 0.204 nan 8.230 nan 0.000 0.436 101 L N -0.572 120.588 121.223 -0.105 0.000 2.027 101 L HA -0.115 4.224 4.340 -0.002 0.000 0.206 101 L C 2.618 179.493 176.870 0.007 0.000 1.074 101 L CA 1.645 56.451 54.840 -0.056 0.000 0.745 101 L CB -0.516 41.476 42.059 -0.111 0.000 0.898 101 L HN 0.053 nan 8.230 nan 0.000 0.433 102 S N -0.956 114.759 115.700 0.024 0.000 2.368 102 S HA -0.349 4.120 4.470 -0.002 0.000 0.226 102 S C 1.971 176.633 174.600 0.103 0.000 1.044 102 S CA 1.792 60.033 58.200 0.067 0.000 1.062 102 S CB -0.734 62.507 63.200 0.068 0.000 0.931 102 S HN 0.786 nan 8.310 nan 0.000 0.440 103 H N 0.456 119.544 119.070 0.029 0.000 2.319 103 H HA -0.100 4.455 4.556 -0.002 0.000 0.299 103 H C 2.128 177.507 175.328 0.085 0.000 1.092 103 H CA 1.938 58.028 56.048 0.069 0.000 1.302 103 H CB -0.748 29.054 29.762 0.066 0.000 1.373 103 H HN 0.407 nan 8.280 nan 0.000 0.497 104 C N 0.006 119.299 119.300 -0.012 0.000 2.432 104 C HA -0.029 4.430 4.460 -0.002 0.000 0.282 104 C C 2.727 177.663 174.990 -0.091 0.000 1.388 104 C CA 0.398 59.373 59.018 -0.072 0.000 1.777 104 C CB -1.131 26.639 27.740 0.051 0.000 1.882 104 C HN 0.537 nan 8.230 nan 0.000 0.520 105 L N 0.314 121.518 121.223 -0.032 0.000 2.072 105 L HA 0.019 4.358 4.340 -0.002 0.000 0.205 105 L C 2.317 179.178 176.870 -0.016 0.000 1.079 105 L CA 1.592 56.444 54.840 0.020 0.000 0.752 105 L CB -0.988 41.127 42.059 0.093 0.000 0.906 105 L HN 0.298 nan 8.230 nan 0.000 0.436 106 L N -1.902 119.300 121.223 -0.036 0.000 2.046 106 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 106 L C 2.410 179.079 176.870 -0.334 0.000 1.077 106 L CA 0.819 55.614 54.840 -0.076 0.000 0.747 106 L CB -0.389 41.698 42.059 0.047 0.000 0.896 106 L HN 0.078 nan 8.230 nan 0.000 0.432 107 V N -0.535 119.179 119.914 -0.334 0.000 2.358 107 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 107 V C 2.537 178.432 176.094 -0.331 0.000 1.047 107 V CA 2.259 64.346 62.300 -0.356 0.000 1.035 107 V CB -0.552 31.079 31.823 -0.320 0.000 0.658 107 V HN 0.490 nan 8.190 nan 0.000 0.452 108 T N 0.527 114.936 114.554 -0.242 0.000 2.708 108 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 108 T C 1.890 176.431 174.700 -0.265 0.000 1.037 108 T CA 1.575 63.562 62.100 -0.188 0.000 1.146 108 T CB -0.303 68.500 68.868 -0.109 0.000 0.865 108 T HN 0.289 nan 8.240 nan 0.000 0.435 109 L N 0.814 121.852 121.223 -0.309 0.000 2.046 109 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 109 L C 3.113 179.667 176.870 -0.527 0.000 1.077 109 L CA 1.223 55.865 54.840 -0.330 0.000 0.747 109 L CB -0.777 41.205 42.059 -0.129 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.246 122.495 122.820 -0.952 0.000 1.883 110 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 110 A C 2.484 179.761 177.584 -0.513 0.000 1.186 110 A CA 1.938 53.303 52.037 -1.121 0.000 0.624 110 A CB -0.787 17.506 19.000 -1.179 0.000 0.822 110 A HN 0.416 nan 8.150 nan 0.000 0.444 111 A N -2.199 120.351 122.820 -0.450 0.000 2.067 111 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 111 A C 1.914 179.184 177.584 -0.524 0.000 1.158 111 A CA 1.479 53.261 52.037 -0.426 0.000 0.661 111 A CB -0.604 18.131 19.000 -0.441 0.000 0.801 111 A HN 0.708 nan 8.150 nan 0.000 0.452 112 H N -1.847 116.987 119.070 -0.393 0.000 2.855 112 H HA 0.321 4.876 4.556 -0.002 0.000 0.259 112 H C -0.073 175.121 175.328 -0.223 0.000 0.972 112 H CA 0.270 56.093 56.048 -0.374 0.000 1.213 112 H CB 0.492 29.801 29.762 -0.755 0.000 1.451 112 H HN 0.299 nan 8.280 nan 0.000 0.484 113 L N 3.241 124.418 121.223 -0.076 0.000 2.784 113 L HA 0.202 4.541 4.340 -0.002 0.000 0.241 113 L C -1.693 175.199 176.870 0.036 0.000 1.352 113 L CA -1.296 53.546 54.840 0.002 0.000 0.911 113 L CB 1.294 43.386 42.059 0.054 0.000 1.227 113 L HN -0.048 nan 8.230 nan 0.000 0.501 114 P HA -0.213 nan 4.420 nan 0.000 0.215 114 P C 1.455 178.795 177.300 0.066 0.000 1.157 114 P CA 1.529 64.645 63.100 0.027 0.000 0.868 114 P CB 0.511 32.204 31.700 -0.013 0.000 0.788 115 A N 0.736 123.584 122.820 0.046 0.000 1.930 115 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 115 A C 2.094 179.714 177.584 0.060 0.000 1.175 115 A CA 1.420 53.484 52.037 0.044 0.000 0.627 115 A CB -0.757 18.259 19.000 0.027 0.000 0.815 115 A HN 0.225 nan 8.150 nan 0.000 0.443 116 E N -1.155 119.095 120.200 0.082 0.000 2.250 116 E HA -0.004 4.345 4.350 -0.002 0.000 0.192 116 E C 0.267 176.938 176.600 0.118 0.000 0.986 116 E CA -0.040 56.412 56.400 0.087 0.000 0.849 116 E CB -0.513 29.239 29.700 0.086 0.000 0.797 116 E HN 0.499 nan 8.360 nan 0.000 0.482 117 F N 4.498 124.449 119.950 0.002 0.000 2.626 117 F HA 0.013 4.540 4.527 -0.001 0.000 0.374 117 F C 0.601 176.419 175.800 0.031 0.000 1.184 117 F CA -0.119 57.883 58.000 0.004 0.000 1.339 117 F CB -0.590 38.386 39.000 -0.040 0.000 1.730 117 F HN -0.188 nan 8.300 nan 0.000 0.650 118 T N 0.248 114.733 114.554 -0.115 0.000 2.849 118 T HA 0.278 4.627 4.350 -0.002 0.000 0.284 118 T C -1.511 173.084 174.700 -0.175 0.000 1.004 118 T CA -1.748 60.298 62.100 -0.090 0.000 1.021 118 T CB 1.461 70.302 68.868 -0.044 0.000 1.013 118 T HN 0.042 nan 8.240 nan 0.000 0.527 119 P HA -0.106 nan 4.420 nan 0.000 0.215 119 P C 1.666 178.896 177.300 -0.117 0.000 1.157 119 P CA 1.828 64.876 63.100 -0.087 0.000 0.874 119 P CB -0.322 31.347 31.700 -0.052 0.000 0.790 120 A N -0.903 121.862 122.820 -0.091 0.000 1.873 120 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 120 A C 2.362 179.897 177.584 -0.082 0.000 1.186 120 A CA 1.811 53.803 52.037 -0.074 0.000 0.616 120 A CB -1.632 17.338 19.000 -0.049 0.000 0.823 120 A HN 0.031 nan 8.150 nan 0.000 0.442 121 V N -0.407 119.439 119.914 -0.112 0.000 2.307 121 V HA -0.291 3.828 4.120 -0.002 0.000 0.245 121 V C 2.414 178.413 176.094 -0.157 0.000 1.045 121 V CA 2.274 64.506 62.300 -0.113 0.000 1.024 121 V CB -1.066 30.695 31.823 -0.104 0.000 0.651 121 V HN 0.861 nan 8.190 nan 0.000 0.449 122 H N 0.305 119.057 119.070 -0.530 0.000 2.289 122 H HA -0.247 4.308 4.556 -0.001 0.000 0.296 122 H C 2.238 177.463 175.328 -0.171 0.000 1.091 122 H CA 1.727 57.396 56.048 -0.633 0.000 1.274 122 H CB 0.042 29.359 29.762 -0.743 0.000 1.364 122 H HN 0.419 nan 8.280 nan 0.000 0.490 123 A N 0.023 122.813 122.820 -0.049 0.000 1.902 123 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 123 A C 2.615 180.217 177.584 0.030 0.000 1.181 123 A CA 1.768 53.772 52.037 -0.055 0.000 0.623 123 A CB -0.775 18.165 19.000 -0.100 0.000 0.818 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 S N -0.280 115.436 115.700 0.027 0.000 2.368 124 S HA -0.055 4.414 4.470 -0.002 0.000 0.225 124 S C 1.822 176.500 174.600 0.129 0.000 1.030 124 S CA 1.283 59.515 58.200 0.054 0.000 0.999 124 S CB -0.394 62.816 63.200 0.017 0.000 0.844 124 S HN 0.500 nan 8.310 nan 0.000 0.459 125 L N 0.919 122.238 121.223 0.159 0.000 2.141 125 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 125 L C 2.310 179.365 176.870 0.308 0.000 1.094 125 L CA 1.355 56.357 54.840 0.270 0.000 0.763 125 L CB -0.455 41.780 42.059 0.293 0.000 0.908 125 L HN 0.294 nan 8.230 nan 0.000 0.437 126 D N 0.056 120.607 120.400 0.252 0.000 2.103 126 D HA -0.169 4.470 4.640 -0.002 0.000 0.199 126 D C 2.155 178.543 176.300 0.147 0.000 0.978 126 D CA 1.254 55.381 54.000 0.213 0.000 0.829 126 D CB 0.218 41.151 40.800 0.221 0.000 0.981 126 D HN 0.063 nan 8.370 nan 0.000 0.464 127 K N -0.716 119.762 120.400 0.129 0.000 2.057 127 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 127 K C 2.016 178.689 176.600 0.122 0.000 1.049 127 K CA 0.906 57.249 56.287 0.095 0.000 0.931 127 K CB -0.329 32.217 32.500 0.075 0.000 0.714 127 K HN 0.170 nan 8.250 nan 0.000 0.440 128 F N 1.977 121.939 119.950 0.019 0.000 2.046 128 F HA -0.198 4.327 4.527 -0.003 0.000 0.297 128 F C 1.742 177.540 175.800 -0.005 0.000 1.123 128 F CA 1.480 59.481 58.000 0.002 0.000 1.199 128 F CB -0.426 38.579 39.000 0.008 0.000 0.972 128 F HN -0.124 nan 8.300 nan 0.000 0.474 129 L N 0.001 121.169 121.223 -0.091 0.000 2.127 129 L HA -0.204 4.135 4.340 -0.002 0.000 0.211 129 L C 2.754 179.531 176.870 -0.156 0.000 1.089 129 L CA 1.107 55.834 54.840 -0.189 0.000 0.757 129 L CB -1.250 40.819 42.059 0.015 0.000 0.899 129 L HN 0.302 nan 8.230 nan 0.000 0.434 130 A N -0.839 121.935 122.820 -0.077 0.000 1.930 130 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 130 A C 2.526 180.030 177.584 -0.133 0.000 1.175 130 A CA 2.005 53.996 52.037 -0.076 0.000 0.627 130 A CB -0.472 18.508 19.000 -0.032 0.000 0.815 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 S N -0.603 115.005 115.700 -0.154 0.000 2.371 131 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 131 S C 1.921 176.376 174.600 -0.241 0.000 1.029 131 S CA 1.265 59.365 58.200 -0.165 0.000 0.978 131 S CB -0.357 62.774 63.200 -0.115 0.000 0.833 131 S HN 0.335 nan 8.310 nan 0.000 0.466 132 V N 1.746 121.439 119.914 -0.367 0.000 2.287 132 V HA -0.174 3.945 4.120 -0.002 0.000 0.248 132 V C 2.415 178.345 176.094 -0.274 0.000 1.053 132 V CA 1.961 64.043 62.300 -0.362 0.000 1.027 132 V CB -0.938 30.587 31.823 -0.496 0.000 0.646 132 V HN 0.424 nan 8.190 nan 0.000 0.447 133 S N -0.364 115.189 115.700 -0.245 0.000 2.370 133 S HA -0.224 4.245 4.470 -0.002 0.000 0.226 133 S C 2.060 176.394 174.600 -0.444 0.000 1.033 133 S CA 2.009 60.027 58.200 -0.303 0.000 1.011 133 S CB -0.477 62.636 63.200 -0.146 0.000 0.852 133 S HN 0.695 nan 8.310 nan 0.000 0.457 134 T N 1.940 116.310 114.554 -0.307 0.000 2.746 134 T HA -0.045 4.304 4.350 -0.002 0.000 0.267 134 T C 1.926 176.467 174.700 -0.265 0.000 1.039 134 T CA 1.126 63.062 62.100 -0.274 0.000 1.142 134 T CB -0.363 68.397 68.868 -0.180 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.524 121.298 119.914 -0.234 0.000 2.307 135 V HA -0.067 4.052 4.120 -0.002 0.000 0.245 135 V C 2.422 178.391 176.094 -0.209 0.000 1.045 135 V CA 1.395 63.586 62.300 -0.181 0.000 1.024 135 V CB -0.606 31.131 31.823 -0.144 0.000 0.651 135 V HN 0.453 nan 8.190 nan 0.000 0.449 136 L N -0.416 120.630 121.223 -0.295 0.000 2.353 136 L HA -0.126 4.213 4.340 -0.002 0.000 0.220 136 L C 2.078 178.729 176.870 -0.365 0.000 1.133 136 L CA 1.393 56.042 54.840 -0.319 0.000 0.798 136 L CB -0.536 41.289 42.059 -0.389 0.000 0.922 136 L HN 0.339 nan 8.230 nan 0.000 0.445 137 T N -2.030 112.218 114.554 -0.511 0.000 3.044 137 T HA 0.014 4.363 4.350 -0.002 0.000 0.260 137 T C 1.831 176.358 174.700 -0.289 0.000 1.019 137 T CA 0.676 62.391 62.100 -0.642 0.000 0.921 137 T CB 0.280 68.586 68.868 -0.937 0.000 1.053 137 T HN 0.440 nan 8.240 nan 0.000 0.533 138 S N 1.754 117.353 115.700 -0.167 0.000 2.399 138 S HA -0.038 4.431 4.470 -0.002 0.000 0.231 138 S C 1.517 176.113 174.600 -0.006 0.000 1.022 138 S CA 0.857 59.005 58.200 -0.087 0.000 0.983 138 S CB -0.294 62.858 63.200 -0.080 0.000 0.803 138 S HN 0.403 nan 8.310 nan 0.000 0.480 139 K N -0.247 120.178 120.400 0.042 0.000 2.437 139 K HA 0.297 4.616 4.320 -0.002 0.000 0.205 139 K C 0.573 177.221 176.600 0.080 0.000 1.026 139 K CA -0.207 56.107 56.287 0.045 0.000 1.153 139 K CB -0.073 32.414 32.500 -0.021 0.000 0.863 139 K HN 0.430 nan 8.250 nan 0.000 0.502 140 Y N 1.758 122.001 120.300 -0.094 0.000 2.224 140 Y HA -0.207 4.342 4.550 -0.002 0.000 0.289 140 Y C 1.070 176.964 175.900 -0.010 0.000 1.146 140 Y CA 0.727 58.788 58.100 -0.065 0.000 1.182 140 Y CB 0.340 38.760 38.460 -0.068 0.000 0.983 140 Y HN 0.124 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.583 120.500 0.138 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.151 56.100 0.086 0.000 0.921 141 R CB 0.000 30.346 30.300 0.076 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535