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 1j41_1_C 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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 3.344 124.579 121.223 0.021 0.000 2.315 2 L HA 0.468 4.808 4.340 0.000 0.000 0.283 2 L C 0.921 177.803 176.870 0.021 0.000 1.089 2 L CA 0.077 54.939 54.840 0.035 0.000 0.833 2 L CB 1.363 43.463 42.059 0.068 0.000 1.170 2 L HN 0.903 nan 8.230 nan 0.000 0.442 3 S N 3.215 118.923 115.700 0.014 0.000 2.600 3 S HA 0.274 4.744 4.470 0.000 0.000 0.265 3 S C -1.774 172.829 174.600 0.004 0.000 1.325 3 S CA -1.106 57.098 58.200 0.006 0.000 1.002 3 S CB 0.977 64.178 63.200 0.002 0.000 0.921 3 S HN 0.379 nan 8.310 nan 0.000 0.554 4 P HA -0.094 nan 4.420 nan 0.000 0.216 4 P C 1.582 178.879 177.300 -0.005 0.000 1.153 4 P CA 2.037 65.135 63.100 -0.003 0.000 0.858 4 P CB -0.275 31.424 31.700 -0.003 0.000 0.789 5 A N -0.263 122.554 122.820 -0.005 0.000 1.902 5 A HA -0.224 4.096 4.320 0.000 0.000 0.217 5 A C 2.039 179.619 177.584 -0.007 0.000 1.181 5 A CA 2.011 54.044 52.037 -0.007 0.000 0.623 5 A CB -1.377 17.618 19.000 -0.007 0.000 0.818 5 A HN 0.098 nan 8.150 nan 0.000 0.443 6 D N -0.092 120.307 120.400 -0.002 0.000 2.104 6 D HA -0.139 4.501 4.640 0.000 0.000 0.194 6 D C 1.940 178.232 176.300 -0.014 0.000 0.994 6 D CA 1.506 55.508 54.000 0.003 0.000 0.830 6 D CB -0.277 40.537 40.800 0.023 0.000 0.959 6 D HN 0.498 nan 8.370 nan 0.000 0.452 7 K N 0.081 120.472 120.400 -0.015 0.000 2.057 7 K HA -0.078 4.242 4.320 0.000 0.000 0.207 7 K C 2.227 178.799 176.600 -0.047 0.000 1.049 7 K CA 1.238 57.502 56.287 -0.038 0.000 0.931 7 K CB -0.220 32.268 32.500 -0.020 0.000 0.714 7 K HN 0.045 nan 8.250 nan 0.000 0.440 8 T N 1.590 116.128 114.554 -0.026 0.000 2.684 8 T HA -0.136 4.214 4.350 0.000 0.000 0.267 8 T C 1.578 176.268 174.700 -0.018 0.000 1.036 8 T CA 1.564 63.653 62.100 -0.020 0.000 1.148 8 T CB -0.301 68.561 68.868 -0.011 0.000 0.863 8 T HN 0.210 nan 8.240 nan 0.000 0.436 9 N N 0.780 119.470 118.700 -0.017 0.000 2.120 9 N HA -0.055 4.685 4.740 0.000 0.000 0.188 9 N C 1.991 177.494 175.510 -0.011 0.000 1.024 9 N CA 0.769 53.814 53.050 -0.007 0.000 0.852 9 N CB -0.786 37.698 38.487 -0.006 0.000 1.003 9 N HN 0.216 nan 8.380 nan 0.000 0.424 10 V N 1.542 121.417 119.914 -0.065 0.000 2.307 10 V HA -0.172 3.948 4.120 0.000 0.000 0.245 10 V C 2.221 178.256 176.094 -0.097 0.000 1.045 10 V CA 1.444 63.652 62.300 -0.153 0.000 1.024 10 V CB -0.359 31.210 31.823 -0.423 0.000 0.651 10 V HN 0.281 nan 8.190 nan 0.000 0.449 11 K N 0.128 120.478 120.400 -0.084 0.000 2.057 11 K HA -0.142 4.178 4.320 0.000 0.000 0.207 11 K C 2.313 178.936 176.600 0.039 0.000 1.049 11 K CA 1.493 57.767 56.287 -0.021 0.000 0.931 11 K CB -0.410 32.071 32.500 -0.032 0.000 0.714 11 K HN 0.475 nan 8.250 nan 0.000 0.440 12 A N 1.421 124.258 122.820 0.027 0.000 1.877 12 A HA -0.129 4.191 4.320 0.000 0.000 0.216 12 A C 2.363 179.988 177.584 0.069 0.000 1.186 12 A CA 1.920 53.980 52.037 0.040 0.000 0.620 12 A CB -0.734 18.283 19.000 0.028 0.000 0.822 12 A HN 0.344 nan 8.150 nan 0.000 0.443 13 A N -1.793 121.085 122.820 0.097 0.000 1.898 13 A HA -0.174 4.146 4.320 0.000 0.000 0.216 13 A C 2.158 179.849 177.584 0.179 0.000 1.181 13 A CA 1.293 53.416 52.037 0.144 0.000 0.620 13 A CB -0.846 18.266 19.000 0.187 0.000 0.819 13 A HN 0.819 nan 8.150 nan 0.000 0.442 14 W N 0.600 121.891 121.300 -0.015 0.000 2.436 14 W HA -0.080 4.580 4.660 0.000 0.000 0.284 14 W C 2.112 178.627 176.519 -0.006 0.000 1.225 14 W CA 1.093 58.432 57.345 -0.011 0.000 1.271 14 W CB -0.209 29.211 29.460 -0.067 0.000 1.114 14 W HN 0.425 nan 8.180 nan 0.000 0.559 15 G N 0.984 109.844 108.800 0.100 0.000 2.418 15 G HA2 -0.364 3.596 3.960 0.000 0.000 0.217 15 G HA3 -0.364 3.596 3.960 0.000 0.000 0.217 15 G C 1.407 176.285 174.900 -0.037 0.000 1.158 15 G CA 1.469 46.580 45.100 0.019 0.000 0.771 15 G HN 0.164 nan 8.290 nan 0.000 0.545 16 K N 0.395 120.786 120.400 -0.015 0.000 2.057 16 K HA -0.016 4.304 4.320 0.000 0.000 0.207 16 K C 2.471 179.035 176.600 -0.061 0.000 1.049 16 K CA 1.325 57.604 56.287 -0.014 0.000 0.931 16 K CB -0.674 31.841 32.500 0.025 0.000 0.714 16 K HN 0.156 nan 8.250 nan 0.000 0.440 17 V N 0.285 120.105 119.914 -0.157 0.000 2.287 17 V HA -0.159 3.961 4.120 0.000 0.000 0.248 17 V C 1.809 177.695 176.094 -0.346 0.000 1.053 17 V CA 1.754 63.867 62.300 -0.312 0.000 1.027 17 V CB -1.526 29.878 31.823 -0.698 0.000 0.646 17 V HN 0.756 nan 8.190 nan 0.000 0.447 18 G N 0.068 108.656 108.800 -0.353 0.000 2.634 18 G HA2 -0.345 3.615 3.960 0.000 0.000 0.309 18 G HA3 -0.345 3.615 3.960 0.000 0.000 0.309 18 G C 1.065 175.777 174.900 -0.314 0.000 1.265 18 G CA 0.727 45.673 45.100 -0.256 0.000 0.998 18 G HN 1.246 nan 8.290 nan 0.000 0.551 19 A N -1.081 121.559 122.820 -0.299 0.000 2.216 19 A HA 0.118 4.438 4.320 0.000 0.000 0.214 19 A C 1.753 179.052 177.584 -0.475 0.000 1.160 19 A CA 1.886 53.720 52.037 -0.337 0.000 0.725 19 A CB -0.528 18.287 19.000 -0.309 0.000 0.784 19 A HN 0.705 nan 8.150 nan 0.000 0.472 20 H N -0.716 118.057 119.070 -0.494 0.000 2.556 20 H HA 0.161 4.717 4.556 0.000 0.000 0.268 20 H C 2.308 177.086 175.328 -0.916 0.000 0.996 20 H CA 0.701 56.278 56.048 -0.785 0.000 1.157 20 H CB -0.125 28.914 29.762 -1.206 0.000 1.355 20 H HN 0.575 nan 8.280 nan 0.000 0.597 21 A N 0.911 123.391 122.820 -0.567 0.000 1.892 21 A HA -0.157 4.163 4.320 0.000 0.000 0.218 21 A C 2.810 180.291 177.584 -0.171 0.000 1.188 21 A CA 1.716 53.487 52.037 -0.443 0.000 0.631 21 A CB -1.128 17.696 19.000 -0.293 0.000 0.822 21 A HN 0.456 nan 8.150 nan 0.000 0.447 22 G N -0.607 108.116 108.800 -0.129 0.000 2.446 22 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 22 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 22 G C 1.494 176.377 174.900 -0.028 0.000 1.168 22 G CA 1.165 46.240 45.100 -0.042 0.000 0.771 22 G HN 0.704 nan 8.290 nan 0.000 0.551 23 E N -0.590 119.563 120.200 -0.078 0.000 2.058 23 E HA -0.204 4.146 4.350 0.000 0.000 0.194 23 E C 2.175 178.851 176.600 0.127 0.000 0.997 23 E CA 1.064 57.465 56.400 0.002 0.000 0.801 23 E CB -0.246 29.449 29.700 -0.010 0.000 0.746 23 E HN 0.488 nan 8.360 nan 0.000 0.450 24 Y N 0.136 120.370 120.300 -0.110 0.000 2.293 24 Y HA 0.030 4.580 4.550 0.000 0.000 0.291 24 Y C 2.513 178.401 175.900 -0.020 0.000 1.137 24 Y CA 0.920 58.954 58.100 -0.110 0.000 1.202 24 Y CB -1.259 37.093 38.460 -0.180 0.000 0.990 24 Y HN 0.181 nan 8.280 nan 0.000 0.537 25 G N -0.188 108.712 108.800 0.166 0.000 2.418 25 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 25 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 25 G C 1.975 176.907 174.900 0.054 0.000 1.158 25 G CA 1.238 46.409 45.100 0.118 0.000 0.771 25 G HN 0.446 nan 8.290 nan 0.000 0.545 26 A N 0.633 123.485 122.820 0.053 0.000 1.898 26 A HA -0.013 4.307 4.320 0.000 0.000 0.216 26 A C 2.158 179.744 177.584 0.003 0.000 1.181 26 A CA 2.001 54.057 52.037 0.032 0.000 0.620 26 A CB -0.458 18.566 19.000 0.040 0.000 0.819 26 A HN 0.490 nan 8.150 nan 0.000 0.442 27 E N -0.088 120.131 120.200 0.031 0.000 2.077 27 E HA -0.115 4.235 4.350 0.000 0.000 0.193 27 E C 2.090 178.669 176.600 -0.035 0.000 0.989 27 E CA 1.019 57.425 56.400 0.011 0.000 0.800 27 E CB -0.253 29.479 29.700 0.053 0.000 0.746 27 E HN 0.528 nan 8.360 nan 0.000 0.452 28 A N 0.981 123.787 122.820 -0.024 0.000 1.902 28 A HA -0.133 4.187 4.320 0.000 0.000 0.217 28 A C 2.186 179.681 177.584 -0.148 0.000 1.181 28 A CA 1.056 53.060 52.037 -0.055 0.000 0.623 28 A CB -0.600 18.399 19.000 -0.002 0.000 0.818 28 A HN 0.305 nan 8.150 nan 0.000 0.443 29 L N -0.841 120.254 121.223 -0.214 0.000 2.046 29 L HA -0.212 4.128 4.340 0.000 0.000 0.208 29 L C 2.671 179.130 176.870 -0.684 0.000 1.077 29 L CA 1.899 56.419 54.840 -0.534 0.000 0.747 29 L CB -0.506 41.281 42.059 -0.454 0.000 0.896 29 L HN 0.614 nan 8.230 nan 0.000 0.432 30 E N 0.471 120.506 120.200 -0.274 0.000 2.051 30 E HA -0.242 4.108 4.350 0.000 0.000 0.192 30 E C 2.356 178.913 176.600 -0.073 0.000 0.991 30 E CA 1.150 57.496 56.400 -0.089 0.000 0.799 30 E CB 0.075 29.762 29.700 -0.021 0.000 0.748 30 E HN 0.339 nan 8.360 nan 0.000 0.449 31 R N -0.002 120.442 120.500 -0.092 0.000 2.091 31 R HA -0.149 4.191 4.340 0.000 0.000 0.238 31 R C 2.557 178.830 176.300 -0.046 0.000 1.136 31 R CA 1.840 57.901 56.100 -0.065 0.000 0.959 31 R CB -0.358 29.902 30.300 -0.068 0.000 0.856 31 R HN 0.368 nan 8.270 nan 0.000 0.437 32 M N -0.057 119.497 119.600 -0.077 0.000 2.099 32 M HA -0.137 4.343 4.480 0.000 0.000 0.262 32 M C 1.331 177.707 176.300 0.127 0.000 1.067 32 M CA 1.702 57.044 55.300 0.069 0.000 1.124 32 M CB 0.009 32.568 32.600 -0.068 0.000 1.353 32 M HN 0.012 nan 8.290 nan 0.000 0.410 33 F N 0.845 120.828 119.950 0.054 0.000 2.171 33 F HA -0.154 4.373 4.527 0.000 0.000 0.300 33 F C 2.115 177.927 175.800 0.020 0.000 1.090 33 F CA 1.179 59.198 58.000 0.032 0.000 1.293 33 F CB -1.166 37.817 39.000 -0.029 0.000 1.013 33 F HN 0.164 nan 8.300 nan 0.000 0.486 34 L N -1.461 119.860 121.223 0.162 0.000 2.095 34 L HA -0.141 4.199 4.340 0.000 0.000 0.204 34 L C 2.420 179.260 176.870 -0.051 0.000 1.080 34 L CA 1.159 56.032 54.840 0.055 0.000 0.759 34 L CB -0.735 41.340 42.059 0.026 0.000 0.914 34 L HN -0.003 nan 8.230 nan 0.000 0.439 35 S N -0.800 114.791 115.700 -0.181 0.000 2.414 35 S HA 0.032 4.502 4.470 0.000 0.000 0.227 35 S C 0.300 174.479 174.600 -0.702 0.000 1.022 35 S CA 0.837 58.715 58.200 -0.537 0.000 0.958 35 S CB 0.051 62.731 63.200 -0.866 0.000 0.797 35 S HN 0.181 nan 8.310 nan 0.000 0.493 36 F N 0.872 120.883 119.950 0.102 0.000 2.622 36 F HA 0.396 4.923 4.527 0.000 0.000 0.338 36 F C -2.265 173.620 175.800 0.142 0.000 1.334 36 F CA -2.532 55.534 58.000 0.109 0.000 1.179 36 F CB 1.043 40.108 39.000 0.109 0.000 1.471 36 F HN -0.049 nan 8.300 nan 0.000 0.576 37 P HA -0.165 nan 4.420 nan 0.000 0.221 37 P C 1.774 179.186 177.300 0.187 0.000 1.145 37 P CA 1.591 64.800 63.100 0.181 0.000 0.795 37 P CB -0.230 31.532 31.700 0.103 0.000 0.775 38 T N -2.995 111.677 114.554 0.197 0.000 2.897 38 T HA -0.178 4.172 4.350 0.000 0.000 0.271 38 T C 1.690 176.524 174.700 0.225 0.000 1.084 38 T CA 2.023 64.221 62.100 0.163 0.000 1.123 38 T CB -1.847 67.112 68.868 0.150 0.000 0.865 38 T HN 0.274 nan 8.240 nan 0.000 0.496 39 T N 0.074 114.833 114.554 0.341 0.000 2.962 39 T HA 0.023 4.373 4.350 0.000 0.000 0.270 39 T C 1.778 176.812 174.700 0.556 0.000 1.088 39 T CA 0.737 63.133 62.100 0.494 0.000 1.127 39 T CB -0.487 68.673 68.868 0.485 0.000 0.883 39 T HN 0.473 nan 8.240 nan 0.000 0.493 40 K N 1.356 121.950 120.400 0.323 0.000 2.362 40 K HA -0.045 4.275 4.320 0.000 0.000 0.200 40 K C 2.528 179.174 176.600 0.077 0.000 1.046 40 K CA 1.451 57.787 56.287 0.083 0.000 0.952 40 K CB -0.429 32.013 32.500 -0.097 0.000 0.753 40 K HN 0.690 nan 8.250 nan 0.000 0.466 41 T N -1.778 112.781 114.554 0.008 0.000 2.977 41 T HA -0.157 4.193 4.350 0.000 0.000 0.271 41 T C 1.390 175.884 174.700 -0.344 0.000 1.105 41 T CA 0.897 62.879 62.100 -0.197 0.000 1.116 41 T CB -0.293 68.376 68.868 -0.332 0.000 0.878 41 T HN 0.187 nan 8.240 nan 0.000 0.509 42 Y N -0.069 120.231 120.300 -0.001 0.000 2.490 42 Y HA 0.422 4.972 4.550 0.000 0.000 0.281 42 Y C 0.520 176.086 175.900 -0.556 0.000 1.174 42 Y CA -0.891 57.051 58.100 -0.264 0.000 1.295 42 Y CB 0.047 38.300 38.460 -0.346 0.000 1.062 42 Y HN 0.263 nan 8.280 nan 0.000 0.522 43 F N -0.124 119.785 119.950 -0.068 0.000 2.841 43 F HA 0.332 4.859 4.527 0.000 0.000 0.358 43 F C -1.726 173.990 175.800 -0.139 0.000 1.261 43 F CA -1.907 55.914 58.000 -0.298 0.000 1.233 43 F CB 0.477 39.062 39.000 -0.693 0.000 1.008 43 F HN -0.116 nan 8.300 nan 0.000 0.507 44 P HA -0.172 nan 4.420 nan 0.000 0.226 44 P C 1.216 178.626 177.300 0.183 0.000 1.153 44 P CA 1.524 64.691 63.100 0.112 0.000 0.777 44 P CB -0.144 31.593 31.700 0.062 0.000 0.794 45 H N -2.679 116.452 119.070 0.102 0.000 2.551 45 H HA 0.152 4.709 4.556 0.000 0.000 0.266 45 H C 0.294 175.804 175.328 0.302 0.000 0.977 45 H CA -0.479 55.665 56.048 0.160 0.000 1.163 45 H CB -0.962 28.884 29.762 0.140 0.000 1.381 45 H HN -0.003 nan 8.280 nan 0.000 0.581 46 F N 2.442 122.195 119.950 -0.328 0.000 2.371 46 F HA 0.182 4.709 4.527 0.000 0.000 0.329 46 F C 0.569 176.300 175.800 -0.115 0.000 1.107 46 F CA -1.412 56.447 58.000 -0.236 0.000 1.137 46 F CB 0.929 39.811 39.000 -0.197 0.000 1.214 46 F HN 0.033 nan 8.300 nan 0.000 0.536 47 D N 2.673 123.070 120.400 -0.005 0.000 2.339 47 D HA 0.147 4.787 4.640 0.000 0.000 0.256 47 D C 0.111 176.425 176.300 0.024 0.000 1.214 47 D CA 0.329 54.324 54.000 -0.008 0.000 0.877 47 D CB 0.336 41.104 40.800 -0.053 0.000 1.111 47 D HN 0.479 nan 8.370 nan 0.000 0.478 48 L N 2.892 124.122 121.223 0.011 0.000 2.818 48 L HA 0.135 4.475 4.340 0.000 0.000 0.243 48 L C 0.886 177.763 176.870 0.012 0.000 1.185 48 L CA -0.411 54.419 54.840 -0.018 0.000 0.988 48 L CB -0.301 41.680 42.059 -0.129 0.000 1.292 48 L HN 0.371 nan 8.230 nan 0.000 0.519 49 S N -1.809 113.906 115.700 0.024 0.000 2.580 49 S HA -0.046 4.424 4.470 0.000 0.000 0.266 49 S C 0.145 174.790 174.600 0.075 0.000 1.354 49 S CA -0.338 57.893 58.200 0.053 0.000 1.008 49 S CB 0.348 63.574 63.200 0.045 0.000 0.898 49 S HN 0.336 nan 8.310 nan 0.000 0.555 50 H N 0.684 119.768 119.070 0.022 0.000 3.070 50 H HA 0.370 4.926 4.556 0.000 0.000 0.313 50 H C 1.629 176.974 175.328 0.028 0.000 0.997 50 H CA 1.599 57.664 56.048 0.028 0.000 1.438 50 H CB -0.387 29.387 29.762 0.020 0.000 1.455 50 H HN 1.205 nan 8.280 nan 0.000 0.575 51 G N 3.385 111.957 108.800 -0.380 0.000 2.153 51 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 51 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 51 G C 0.432 175.292 174.900 -0.067 0.000 0.994 51 G CA 0.478 45.454 45.100 -0.207 0.000 0.698 51 G HN 0.916 nan 8.290 nan 0.000 0.521 52 S N 0.018 115.694 115.700 -0.040 0.000 2.784 52 S HA 0.370 4.840 4.470 0.000 0.000 0.322 52 S C 1.978 176.566 174.600 -0.019 0.000 1.234 52 S CA 0.764 58.955 58.200 -0.015 0.000 1.064 52 S CB 0.552 63.756 63.200 0.006 0.000 0.787 52 S HN 1.765 nan 8.310 nan 0.000 0.506 53 A N 4.478 127.279 122.820 -0.031 0.000 1.978 53 A HA -0.149 4.171 4.320 0.000 0.000 0.220 53 A C 2.155 179.707 177.584 -0.054 0.000 1.170 53 A CA 1.816 53.833 52.037 -0.032 0.000 0.636 53 A CB -0.737 18.242 19.000 -0.035 0.000 0.810 53 A HN 0.962 nan 8.150 nan 0.000 0.448 54 Q N -0.440 119.287 119.800 -0.122 0.000 2.079 54 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 54 Q C 1.942 177.865 176.000 -0.128 0.000 0.974 54 Q CA 1.750 57.388 55.803 -0.275 0.000 0.840 54 Q CB -0.171 28.228 28.738 -0.564 0.000 0.898 54 Q HN 0.415 nan 8.270 nan 0.000 0.430 55 V N 1.219 121.163 119.914 0.050 0.000 2.343 55 V HA -0.278 3.842 4.120 0.000 0.000 0.247 55 V C 2.127 178.336 176.094 0.192 0.000 1.051 55 V CA 2.009 64.467 62.300 0.263 0.000 1.036 55 V CB -0.463 31.509 31.823 0.249 0.000 0.654 55 V HN 0.335 nan 8.190 nan 0.000 0.451 56 K N 0.236 120.690 120.400 0.090 0.000 2.057 56 K HA -0.127 4.193 4.320 0.000 0.000 0.207 56 K C 2.284 178.932 176.600 0.081 0.000 1.049 56 K CA 1.518 57.844 56.287 0.065 0.000 0.931 56 K CB -0.702 31.812 32.500 0.025 0.000 0.714 56 K HN 0.557 nan 8.250 nan 0.000 0.440 57 G N 0.472 109.320 108.800 0.079 0.000 2.440 57 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 57 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 57 G C 1.312 176.315 174.900 0.172 0.000 1.154 57 G CA 1.242 46.397 45.100 0.091 0.000 0.767 57 G HN 0.335 nan 8.290 nan 0.000 0.552 58 H N 0.797 119.969 119.070 0.171 0.000 2.353 58 H HA 0.010 4.566 4.556 0.000 0.000 0.300 58 H C 2.720 178.161 175.328 0.187 0.000 1.090 58 H CA 1.751 57.959 56.048 0.267 0.000 1.327 58 H CB -0.598 29.465 29.762 0.503 0.000 1.383 58 H HN 0.231 nan 8.280 nan 0.000 0.508 59 G N 0.398 109.257 108.800 0.098 0.000 2.442 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 59 G C 1.725 176.635 174.900 0.016 0.000 1.141 59 G CA 0.932 46.048 45.100 0.026 0.000 0.763 59 G HN 0.451 nan 8.290 nan 0.000 0.554 60 K N 0.551 120.971 120.400 0.032 0.000 2.057 60 K HA -0.056 4.264 4.320 0.000 0.000 0.206 60 K C 2.484 179.105 176.600 0.034 0.000 1.050 60 K CA 1.237 57.544 56.287 0.034 0.000 0.935 60 K CB -0.169 32.351 32.500 0.033 0.000 0.715 60 K HN 0.230 nan 8.250 nan 0.000 0.439 61 K N 0.264 120.672 120.400 0.013 0.000 2.026 61 K HA -0.111 4.209 4.320 0.000 0.000 0.208 61 K C 2.062 178.656 176.600 -0.010 0.000 1.048 61 K CA 1.502 57.796 56.287 0.013 0.000 0.929 61 K CB -0.125 32.394 32.500 0.032 0.000 0.713 61 K HN -0.019 nan 8.250 nan 0.000 0.439 62 V N 1.542 121.396 119.914 -0.099 0.000 2.295 62 V HA -0.280 3.840 4.120 0.000 0.000 0.246 62 V C 2.405 178.544 176.094 0.074 0.000 1.049 62 V CA 2.121 64.399 62.300 -0.037 0.000 1.024 62 V CB -0.752 31.020 31.823 -0.086 0.000 0.648 62 V HN 0.384 nan 8.190 nan 0.000 0.447 63 A N -0.168 122.726 122.820 0.123 0.000 1.902 63 A HA -0.257 4.063 4.320 0.000 0.000 0.217 63 A C 1.981 179.723 177.584 0.264 0.000 1.181 63 A CA 2.090 54.288 52.037 0.269 0.000 0.623 63 A CB -0.645 18.491 19.000 0.228 0.000 0.818 63 A HN 0.544 nan 8.150 nan 0.000 0.443 64 D N -0.030 120.466 120.400 0.160 0.000 2.144 64 D HA -0.010 4.630 4.640 0.000 0.000 0.200 64 D C 2.204 178.581 176.300 0.129 0.000 0.978 64 D CA 1.392 55.479 54.000 0.145 0.000 0.833 64 D CB -0.392 40.466 40.800 0.097 0.000 0.961 64 D HN 0.423 nan 8.370 nan 0.000 0.470 65 A N 0.534 123.414 122.820 0.099 0.000 1.902 65 A HA -0.111 4.209 4.320 0.000 0.000 0.217 65 A C 2.349 179.965 177.584 0.053 0.000 1.181 65 A CA 0.854 52.935 52.037 0.073 0.000 0.623 65 A CB -0.706 18.334 19.000 0.065 0.000 0.818 65 A HN 0.206 nan 8.150 nan 0.000 0.443 66 L N -0.872 120.375 121.223 0.039 0.000 2.056 66 L HA -0.153 4.188 4.340 0.000 0.000 0.207 66 L C 2.790 179.576 176.870 -0.140 0.000 1.078 66 L CA 1.723 56.512 54.840 -0.085 0.000 0.749 66 L CB -0.952 40.964 42.059 -0.238 0.000 0.901 66 L HN 0.330 nan 8.230 nan 0.000 0.433 67 T N -0.574 114.031 114.554 0.086 0.000 2.720 67 T HA -0.220 4.130 4.350 0.000 0.000 0.268 67 T C 1.685 176.460 174.700 0.124 0.000 1.037 67 T CA 1.903 64.129 62.100 0.211 0.000 1.144 67 T CB -0.349 68.748 68.868 0.381 0.000 0.864 67 T HN 0.296 nan 8.240 nan 0.000 0.444 68 N N 1.198 119.980 118.700 0.137 0.000 2.120 68 N HA -0.031 4.709 4.740 0.000 0.000 0.188 68 N C 1.906 177.549 175.510 0.223 0.000 1.024 68 N CA 1.414 54.578 53.050 0.189 0.000 0.852 68 N CB -0.426 38.144 38.487 0.138 0.000 1.003 68 N HN 0.354 nan 8.380 nan 0.000 0.424 69 A N -0.102 122.800 122.820 0.137 0.000 1.902 69 A HA -0.070 4.250 4.320 0.000 0.000 0.217 69 A C 2.393 180.098 177.584 0.202 0.000 1.181 69 A CA 1.565 53.704 52.037 0.170 0.000 0.623 69 A CB -0.880 18.193 19.000 0.121 0.000 0.818 69 A HN 0.182 nan 8.150 nan 0.000 0.443 70 V N -0.132 119.820 119.914 0.064 0.000 2.295 70 V HA -0.252 3.868 4.120 0.000 0.000 0.246 70 V C 3.032 179.097 176.094 -0.047 0.000 1.049 70 V CA 1.920 64.145 62.300 -0.125 0.000 1.024 70 V CB -1.211 30.427 31.823 -0.308 0.000 0.648 70 V HN 0.608 nan 8.190 nan 0.000 0.447 71 A N -0.947 121.866 122.820 -0.012 0.000 2.019 71 A HA -0.204 4.116 4.320 0.000 0.000 0.219 71 A C 1.567 178.965 177.584 -0.309 0.000 1.164 71 A CA 1.730 53.685 52.037 -0.136 0.000 0.644 71 A CB -0.582 18.340 19.000 -0.129 0.000 0.805 71 A HN 0.765 nan 8.150 nan 0.000 0.449 72 H N -2.248 116.837 119.070 0.025 0.000 2.505 72 H HA 0.304 4.860 4.556 -0.000 0.000 0.260 72 H C 1.076 176.425 175.328 0.035 0.000 1.168 72 H CA 0.104 56.167 56.048 0.026 0.000 0.945 72 H CB 0.613 30.390 29.762 0.026 0.000 1.800 72 H HN 0.136 nan 8.280 nan 0.000 0.586 73 V N 0.220 120.187 119.914 0.088 0.000 2.688 73 V HA -0.219 3.901 4.120 0.000 0.000 0.256 73 V C 1.153 177.293 176.094 0.077 0.000 1.084 73 V CA 2.033 64.393 62.300 0.099 0.000 1.103 73 V CB 0.033 31.881 31.823 0.043 0.000 0.688 73 V HN 0.541 nan 8.190 nan 0.000 0.480 74 D N -0.295 120.139 120.400 0.057 0.000 2.277 74 D HA -0.002 4.638 4.640 0.000 0.000 0.208 74 D C 0.723 177.053 176.300 0.050 0.000 0.962 74 D CA 0.998 55.025 54.000 0.044 0.000 0.865 74 D CB 0.085 40.903 40.800 0.029 0.000 0.939 74 D HN 0.518 nan 8.370 nan 0.000 0.510 75 D N -0.366 120.078 120.400 0.073 0.000 2.846 75 D HA 0.140 4.780 4.640 0.000 0.000 0.279 75 D C 1.094 177.426 176.300 0.053 0.000 1.222 75 D CA -0.126 53.907 54.000 0.056 0.000 0.769 75 D CB 0.084 40.918 40.800 0.056 0.000 1.299 75 D HN -0.163 nan 8.370 nan 0.000 0.537 76 M N 0.195 119.818 119.600 0.039 0.000 2.175 76 M HA 0.019 4.499 4.480 0.000 0.000 0.264 76 M C -0.828 175.457 176.300 -0.025 0.000 1.063 76 M CA 1.222 56.532 55.300 0.016 0.000 1.119 76 M CB -1.105 31.495 32.600 -0.001 0.000 1.377 76 M HN 0.126 nan 8.290 nan 0.000 0.415 77 P HA -0.143 nan 4.420 nan 0.000 0.216 77 P C 0.894 178.174 177.300 -0.033 0.000 1.153 77 P CA 1.364 64.441 63.100 -0.039 0.000 0.858 77 P CB -0.178 31.503 31.700 -0.033 0.000 0.789 78 N N -0.889 117.795 118.700 -0.026 0.000 2.171 78 N HA -0.055 4.685 4.740 0.000 0.000 0.184 78 N C 1.736 177.207 175.510 -0.065 0.000 1.021 78 N CA 1.434 54.464 53.050 -0.033 0.000 0.854 78 N CB -1.091 37.383 38.487 -0.022 0.000 0.994 78 N HN 0.025 nan 8.380 nan 0.000 0.426 79 A N 0.655 123.420 122.820 -0.092 0.000 1.972 79 A HA -0.016 4.304 4.320 0.000 0.000 0.219 79 A C 1.887 179.410 177.584 -0.102 0.000 1.169 79 A CA 0.977 52.907 52.037 -0.178 0.000 0.635 79 A CB -0.459 18.417 19.000 -0.206 0.000 0.810 79 A HN 0.254 nan 8.150 nan 0.000 0.446 80 L N -0.869 120.319 121.223 -0.059 0.000 2.700 80 L HA 0.129 4.469 4.340 0.000 0.000 0.234 80 L C 2.185 179.044 176.870 -0.018 0.000 1.156 80 L CA 0.236 55.054 54.840 -0.036 0.000 0.946 80 L CB 0.099 42.127 42.059 -0.052 0.000 1.216 80 L HN 0.361 nan 8.230 nan 0.000 0.493 81 S N 0.744 116.432 115.700 -0.020 0.000 2.368 81 S HA -0.196 4.274 4.470 0.000 0.000 0.225 81 S C 2.212 176.825 174.600 0.022 0.000 1.030 81 S CA 1.650 59.848 58.200 -0.003 0.000 0.999 81 S CB 0.122 63.319 63.200 -0.006 0.000 0.844 81 S HN 0.536 nan 8.310 nan 0.000 0.459 82 A N 0.924 123.759 122.820 0.025 0.000 1.902 82 A HA -0.003 4.317 4.320 0.000 0.000 0.217 82 A C 2.098 179.727 177.584 0.074 0.000 1.181 82 A CA 1.525 53.590 52.037 0.047 0.000 0.623 82 A CB -0.744 18.278 19.000 0.038 0.000 0.818 82 A HN 0.530 nan 8.150 nan 0.000 0.443 83 L N -0.353 120.919 121.223 0.081 0.000 2.093 83 L HA -0.047 4.293 4.340 0.000 0.000 0.208 83 L C 2.581 179.575 176.870 0.207 0.000 1.085 83 L CA 2.412 57.343 54.840 0.152 0.000 0.755 83 L CB -0.669 41.475 42.059 0.142 0.000 0.904 83 L HN 0.340 nan 8.230 nan 0.000 0.435 84 S N -0.957 114.801 115.700 0.096 0.000 2.402 84 S HA -0.178 4.292 4.470 0.000 0.000 0.229 84 S C 1.685 176.321 174.600 0.060 0.000 1.021 84 S CA 1.338 59.577 58.200 0.065 0.000 0.974 84 S CB -0.419 62.770 63.200 -0.019 0.000 0.800 84 S HN 0.559 nan 8.310 nan 0.000 0.484 85 D N 1.138 121.568 120.400 0.051 0.000 2.097 85 D HA -0.085 4.555 4.640 0.000 0.000 0.195 85 D C 1.879 178.197 176.300 0.030 0.000 0.989 85 D CA 0.964 54.989 54.000 0.041 0.000 0.827 85 D CB -0.528 40.357 40.800 0.141 0.000 0.966 85 D HN 0.376 nan 8.370 nan 0.000 0.456 86 L N 0.518 121.792 121.223 0.085 0.000 2.056 86 L HA -0.142 4.198 4.340 0.000 0.000 0.207 86 L C 2.229 179.093 176.870 -0.011 0.000 1.078 86 L CA 1.718 56.587 54.840 0.049 0.000 0.749 86 L CB -0.440 41.644 42.059 0.042 0.000 0.901 86 L HN 0.129 nan 8.230 nan 0.000 0.433 87 H N -0.724 118.364 119.070 0.029 0.000 2.321 87 H HA -0.084 4.472 4.556 0.000 0.000 0.300 87 H C 2.080 177.351 175.328 -0.095 0.000 1.087 87 H CA 1.536 57.631 56.048 0.077 0.000 1.319 87 H CB -0.091 29.813 29.762 0.236 0.000 1.379 87 H HN 0.522 nan 8.280 nan 0.000 0.501 88 A N 0.771 123.538 122.820 -0.088 0.000 1.930 88 A HA -0.165 4.155 4.320 0.000 0.000 0.217 88 A C 1.811 179.105 177.584 -0.483 0.000 1.175 88 A CA 1.464 53.225 52.037 -0.460 0.000 0.627 88 A CB -0.283 18.402 19.000 -0.526 0.000 0.815 88 A HN 0.438 nan 8.150 nan 0.000 0.443 89 H N -2.016 117.003 119.070 -0.085 0.000 2.639 89 H HA 0.208 4.764 4.556 0.000 0.000 0.267 89 H C 1.753 177.030 175.328 -0.086 0.000 0.958 89 H CA 1.259 57.260 56.048 -0.079 0.000 1.221 89 H CB 0.389 30.128 29.762 -0.038 0.000 1.446 89 H HN 0.582 nan 8.280 nan 0.000 0.512 90 K N 0.466 120.865 120.400 -0.002 0.000 2.363 90 K HA 0.146 4.466 4.320 0.000 0.000 0.215 90 K C 1.873 178.419 176.600 -0.090 0.000 1.179 90 K CA 0.028 56.292 56.287 -0.038 0.000 0.856 90 K CB 0.300 32.783 32.500 -0.028 0.000 1.371 90 K HN -0.043 nan 8.250 nan 0.000 0.455 91 L N 0.998 122.142 121.223 -0.131 0.000 1.994 91 L HA -0.015 4.325 4.340 0.000 0.000 0.208 91 L C 0.687 177.499 176.870 -0.097 0.000 1.071 91 L CA 1.227 55.973 54.840 -0.157 0.000 0.745 91 L CB -0.469 41.415 42.059 -0.291 0.000 0.892 91 L HN 0.327 nan 8.230 nan 0.000 0.431 92 R N -0.974 119.453 120.500 -0.122 0.000 3.531 92 R HA -0.129 4.211 4.340 0.000 0.000 0.280 92 R C -0.519 175.802 176.300 0.034 0.000 1.130 92 R CA -0.120 55.873 56.100 -0.178 0.000 0.757 92 R CB -2.204 28.003 30.300 -0.154 0.000 1.218 92 R HN 0.120 nan 8.270 nan 0.000 0.454 93 V N 1.458 121.418 119.914 0.078 0.000 2.585 93 V HA -0.031 4.089 4.120 0.000 0.000 0.296 93 V C 1.246 177.493 176.094 0.254 0.000 1.035 93 V CA 0.083 62.285 62.300 -0.164 0.000 1.084 93 V CB 1.019 32.580 31.823 -0.436 0.000 0.953 93 V HN 0.177 nan 8.190 nan 0.000 0.483 94 D N 6.708 127.250 120.400 0.237 0.000 2.488 94 D HA 0.019 4.659 4.640 0.000 0.000 0.238 94 D C -1.533 174.948 176.300 0.302 0.000 1.138 94 D CA -1.132 53.055 54.000 0.311 0.000 0.873 94 D CB 1.801 42.765 40.800 0.273 0.000 1.183 94 D HN 0.271 nan 8.370 nan 0.000 0.458 95 P HA -0.177 nan 4.420 nan 0.000 0.218 95 P C 1.524 178.939 177.300 0.192 0.000 1.146 95 P CA 0.949 64.131 63.100 0.136 0.000 0.813 95 P CB 0.005 31.637 31.700 -0.114 0.000 0.778 96 V N -2.598 117.392 119.914 0.127 0.000 2.594 96 V HA -0.252 3.868 4.120 0.000 0.000 0.253 96 V C 1.560 177.687 176.094 0.055 0.000 1.069 96 V CA 2.134 64.476 62.300 0.070 0.000 1.082 96 V CB -1.897 29.955 31.823 0.049 0.000 0.680 96 V HN 0.043 nan 8.190 nan 0.000 0.469 97 N N 0.237 118.980 118.700 0.071 0.000 2.396 97 N HA 0.082 4.822 4.740 0.000 0.000 0.180 97 N C 1.386 176.817 175.510 -0.132 0.000 1.028 97 N CA 1.333 54.351 53.050 -0.054 0.000 0.893 97 N CB -0.396 38.013 38.487 -0.130 0.000 0.967 97 N HN 0.544 nan 8.380 nan 0.000 0.440 98 F N 1.414 121.317 119.950 -0.078 0.000 2.171 98 F HA -0.058 4.469 4.527 0.000 0.000 0.300 98 F C 1.984 177.736 175.800 -0.080 0.000 1.090 98 F CA 1.008 58.956 58.000 -0.086 0.000 1.293 98 F CB -0.133 38.788 39.000 -0.131 0.000 1.013 98 F HN -0.036 nan 8.300 nan 0.000 0.486 99 K N 0.196 120.642 120.400 0.078 0.000 2.148 99 K HA -0.083 4.237 4.320 0.000 0.000 0.204 99 K C 1.982 178.554 176.600 -0.046 0.000 1.050 99 K CA 1.082 57.374 56.287 0.009 0.000 0.942 99 K CB -0.338 32.146 32.500 -0.026 0.000 0.724 99 K HN 0.288 nan 8.250 nan 0.000 0.446 100 L N 0.543 121.676 121.223 -0.150 0.000 2.027 100 L HA -0.175 4.165 4.340 0.000 0.000 0.206 100 L C 2.421 179.263 176.870 -0.046 0.000 1.074 100 L CA 0.626 55.288 54.840 -0.296 0.000 0.745 100 L CB -0.520 41.248 42.059 -0.486 0.000 0.898 100 L HN 0.143 nan 8.230 nan 0.000 0.433 101 L N -0.427 120.771 121.223 -0.042 0.000 2.046 101 L HA -0.151 4.189 4.340 0.000 0.000 0.208 101 L C 2.602 179.493 176.870 0.034 0.000 1.077 101 L CA 1.712 56.544 54.840 -0.013 0.000 0.747 101 L CB -0.520 41.495 42.059 -0.073 0.000 0.896 101 L HN 0.085 nan 8.230 nan 0.000 0.432 102 S N -1.235 114.496 115.700 0.051 0.000 2.359 102 S HA -0.292 4.178 4.470 0.000 0.000 0.224 102 S C 1.948 176.623 174.600 0.126 0.000 1.035 102 S CA 1.530 59.780 58.200 0.084 0.000 1.018 102 S CB -0.679 62.568 63.200 0.078 0.000 0.876 102 S HN 0.779 nan 8.310 nan 0.000 0.448 103 H N 0.600 119.703 119.070 0.055 0.000 2.353 103 H HA -0.072 4.484 4.556 0.000 0.000 0.300 103 H C 2.108 177.496 175.328 0.100 0.000 1.090 103 H CA 1.812 57.914 56.048 0.091 0.000 1.327 103 H CB -0.765 29.049 29.762 0.088 0.000 1.383 103 H HN 0.371 nan 8.280 nan 0.000 0.508 104 C N 0.113 119.406 119.300 -0.011 0.000 2.422 104 C HA -0.046 4.414 4.460 0.000 0.000 0.279 104 C C 2.931 177.871 174.990 -0.084 0.000 1.305 104 C CA 0.777 59.748 59.018 -0.079 0.000 1.757 104 C CB -1.146 26.621 27.740 0.044 0.000 1.962 104 C HN 0.557 nan 8.230 nan 0.000 0.499 105 L N 0.160 121.379 121.223 -0.006 0.000 2.046 105 L HA -0.163 4.177 4.340 0.000 0.000 0.208 105 L C 2.574 179.457 176.870 0.023 0.000 1.077 105 L CA 1.400 56.271 54.840 0.053 0.000 0.747 105 L CB -0.576 41.562 42.059 0.131 0.000 0.896 105 L HN 0.361 nan 8.230 nan 0.000 0.432 106 L N -1.054 120.173 121.223 0.007 0.000 2.042 106 L HA -0.220 4.120 4.340 0.000 0.000 0.210 106 L C 2.556 179.251 176.870 -0.292 0.000 1.076 106 L CA 0.988 55.813 54.840 -0.024 0.000 0.749 106 L CB -0.609 41.499 42.059 0.082 0.000 0.893 106 L HN 0.082 nan 8.230 nan 0.000 0.432 107 V N -0.471 119.246 119.914 -0.328 0.000 2.332 107 V HA -0.304 3.816 4.120 0.000 0.000 0.248 107 V C 2.561 178.445 176.094 -0.350 0.000 1.055 107 V CA 2.414 64.492 62.300 -0.371 0.000 1.038 107 V CB -0.774 30.838 31.823 -0.353 0.000 0.651 107 V HN 0.492 nan 8.190 nan 0.000 0.450 108 T N 0.358 114.761 114.554 -0.252 0.000 2.746 108 T HA -0.119 4.231 4.350 0.000 0.000 0.267 108 T C 1.877 176.403 174.700 -0.290 0.000 1.039 108 T CA 1.540 63.507 62.100 -0.221 0.000 1.142 108 T CB -0.286 68.507 68.868 -0.125 0.000 0.866 108 T HN 0.300 nan 8.240 nan 0.000 0.444 109 L N 0.811 121.876 121.223 -0.263 0.000 2.017 109 L HA -0.090 4.250 4.340 0.000 0.000 0.208 109 L C 3.095 179.669 176.870 -0.493 0.000 1.073 109 L CA 1.274 55.966 54.840 -0.247 0.000 0.745 109 L CB -0.763 41.293 42.059 -0.006 0.000 0.894 109 L HN 0.232 nan 8.230 nan 0.000 0.432 110 A N 0.191 122.432 122.820 -0.966 0.000 1.917 110 A HA -0.239 4.081 4.320 0.000 0.000 0.219 110 A C 2.476 179.732 177.584 -0.546 0.000 1.182 110 A CA 1.988 53.319 52.037 -1.176 0.000 0.633 110 A CB -0.791 17.434 19.000 -1.292 0.000 0.819 110 A HN 0.428 nan 8.150 nan 0.000 0.448 111 A N -2.250 120.281 122.820 -0.481 0.000 2.067 111 A HA -0.107 4.213 4.320 0.000 0.000 0.219 111 A C 1.887 179.139 177.584 -0.553 0.000 1.158 111 A CA 1.438 53.196 52.037 -0.465 0.000 0.661 111 A CB -0.577 18.125 19.000 -0.497 0.000 0.801 111 A HN 0.689 nan 8.150 nan 0.000 0.452 112 H N -1.826 117.017 119.070 -0.378 0.000 2.874 112 H HA 0.329 4.885 4.556 0.000 0.000 0.264 112 H C -0.136 175.081 175.328 -0.184 0.000 1.007 112 H CA 0.217 56.063 56.048 -0.337 0.000 1.207 112 H CB 0.490 29.864 29.762 -0.647 0.000 1.487 112 H HN 0.309 nan 8.280 nan 0.000 0.505 113 L N 3.087 124.272 121.223 -0.063 0.000 2.784 113 L HA 0.200 4.540 4.340 0.000 0.000 0.241 113 L C -1.590 175.302 176.870 0.036 0.000 1.352 113 L CA -1.321 53.531 54.840 0.020 0.000 0.911 113 L CB 1.272 43.383 42.059 0.086 0.000 1.227 113 L HN -0.060 nan 8.230 nan 0.000 0.501 114 P HA -0.227 nan 4.420 nan 0.000 0.216 114 P C 1.422 178.759 177.300 0.062 0.000 1.153 114 P CA 1.588 64.699 63.100 0.019 0.000 0.858 114 P CB 0.493 32.187 31.700 -0.010 0.000 0.789 115 A N -0.113 122.739 122.820 0.054 0.000 1.930 115 A HA -0.127 4.193 4.320 0.000 0.000 0.215 115 A C 2.093 179.724 177.584 0.078 0.000 1.176 115 A CA 1.435 53.506 52.037 0.056 0.000 0.632 115 A CB -0.968 18.055 19.000 0.039 0.000 0.819 115 A HN 0.112 nan 8.150 nan 0.000 0.445 116 E N -1.301 118.960 120.200 0.102 0.000 2.230 116 E HA 0.065 4.415 4.350 0.000 0.000 0.192 116 E C 0.291 176.987 176.600 0.160 0.000 0.987 116 E CA 0.158 56.627 56.400 0.115 0.000 0.841 116 E CB -0.139 29.632 29.700 0.118 0.000 0.783 116 E HN 0.518 nan 8.360 nan 0.000 0.481 117 F N 2.640 122.604 119.950 0.024 0.000 2.666 117 F HA 0.092 4.619 4.527 0.000 0.000 0.362 117 F C 0.362 176.194 175.800 0.052 0.000 1.190 117 F CA -0.451 57.566 58.000 0.030 0.000 1.328 117 F CB -0.705 38.288 39.000 -0.012 0.000 1.682 117 F HN -0.187 nan 8.300 nan 0.000 0.623 118 T N 0.356 114.876 114.554 -0.056 0.000 2.766 118 T HA 0.194 4.544 4.350 0.000 0.000 0.295 118 T C -1.494 173.112 174.700 -0.155 0.000 1.024 118 T CA -1.427 60.635 62.100 -0.063 0.000 1.018 118 T CB 1.033 69.882 68.868 -0.031 0.000 1.002 118 T HN 0.094 nan 8.240 nan 0.000 0.532 119 P HA -0.084 nan 4.420 nan 0.000 0.215 119 P C 1.729 178.952 177.300 -0.129 0.000 1.157 119 P CA 1.714 64.754 63.100 -0.101 0.000 0.874 119 P CB -0.364 31.301 31.700 -0.059 0.000 0.790 120 A N -0.790 121.975 122.820 -0.090 0.000 1.902 120 A HA -0.158 4.162 4.320 0.000 0.000 0.217 120 A C 2.351 179.890 177.584 -0.076 0.000 1.181 120 A CA 1.858 53.851 52.037 -0.074 0.000 0.623 120 A CB -1.677 17.296 19.000 -0.045 0.000 0.818 120 A HN 0.045 nan 8.150 nan 0.000 0.443 121 V N -0.515 119.343 119.914 -0.093 0.000 2.358 121 V HA -0.274 3.846 4.120 0.000 0.000 0.246 121 V C 2.391 178.416 176.094 -0.116 0.000 1.047 121 V CA 2.171 64.424 62.300 -0.079 0.000 1.035 121 V CB -1.054 30.735 31.823 -0.056 0.000 0.658 121 V HN 0.860 nan 8.190 nan 0.000 0.452 122 H N 0.398 119.176 119.070 -0.487 0.000 2.319 122 H HA -0.234 4.322 4.556 0.000 0.000 0.297 122 H C 2.258 177.482 175.328 -0.173 0.000 1.097 122 H CA 1.618 57.318 56.048 -0.579 0.000 1.285 122 H CB 0.074 29.328 29.762 -0.848 0.000 1.368 122 H HN 0.416 nan 8.280 nan 0.000 0.495 123 A N 0.129 122.894 122.820 -0.092 0.000 1.908 123 A HA -0.181 4.139 4.320 0.000 0.000 0.218 123 A C 2.614 180.207 177.584 0.015 0.000 1.181 123 A CA 1.897 53.886 52.037 -0.081 0.000 0.627 123 A CB -0.792 18.144 19.000 -0.106 0.000 0.818 123 A HN 0.512 nan 8.150 nan 0.000 0.445 124 S N -0.266 115.446 115.700 0.020 0.000 2.368 124 S HA -0.046 4.424 4.470 0.000 0.000 0.224 124 S C 1.819 176.492 174.600 0.121 0.000 1.029 124 S CA 1.322 59.553 58.200 0.052 0.000 0.988 124 S CB -0.422 62.792 63.200 0.023 0.000 0.838 124 S HN 0.492 nan 8.310 nan 0.000 0.462 125 L N 1.136 122.446 121.223 0.145 0.000 2.083 125 L HA -0.153 4.187 4.340 0.000 0.000 0.209 125 L C 2.359 179.390 176.870 0.269 0.000 1.083 125 L CA 1.328 56.312 54.840 0.241 0.000 0.752 125 L CB -0.515 41.711 42.059 0.278 0.000 0.899 125 L HN 0.241 nan 8.230 nan 0.000 0.433 126 D N 0.147 120.683 120.400 0.227 0.000 2.117 126 D HA -0.185 4.455 4.640 0.000 0.000 0.197 126 D C 2.179 178.551 176.300 0.119 0.000 0.987 126 D CA 1.325 55.438 54.000 0.188 0.000 0.829 126 D CB 0.168 41.078 40.800 0.184 0.000 0.961 126 D HN 0.103 nan 8.370 nan 0.000 0.460 127 K N -0.854 119.609 120.400 0.106 0.000 2.057 127 K HA -0.124 4.196 4.320 0.000 0.000 0.207 127 K C 2.073 178.722 176.600 0.082 0.000 1.049 127 K CA 0.925 57.254 56.287 0.070 0.000 0.931 127 K CB -0.336 32.200 32.500 0.060 0.000 0.714 127 K HN 0.194 nan 8.250 nan 0.000 0.440 128 F N 1.880 121.825 119.950 -0.007 0.000 2.102 128 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 128 F C 1.696 177.471 175.800 -0.043 0.000 1.105 128 F CA 1.367 59.347 58.000 -0.033 0.000 1.239 128 F CB -0.261 38.715 39.000 -0.040 0.000 0.991 128 F HN -0.116 nan 8.300 nan 0.000 0.474 129 L N 0.002 121.128 121.223 -0.163 0.000 2.093 129 L HA -0.151 4.189 4.340 0.000 0.000 0.208 129 L C 2.789 179.534 176.870 -0.209 0.000 1.085 129 L CA 1.041 55.724 54.840 -0.261 0.000 0.755 129 L CB -1.184 40.868 42.059 -0.012 0.000 0.904 129 L HN 0.284 nan 8.230 nan 0.000 0.435 130 A N -0.995 121.755 122.820 -0.117 0.000 1.930 130 A HA -0.206 4.114 4.320 0.000 0.000 0.217 130 A C 2.546 180.026 177.584 -0.173 0.000 1.175 130 A CA 1.912 53.883 52.037 -0.110 0.000 0.627 130 A CB -0.569 18.397 19.000 -0.057 0.000 0.815 130 A HN 0.339 nan 8.150 nan 0.000 0.443 131 S N -0.608 114.976 115.700 -0.195 0.000 2.368 131 S HA -0.120 4.350 4.470 0.000 0.000 0.224 131 S C 1.924 176.354 174.600 -0.282 0.000 1.029 131 S CA 1.543 59.620 58.200 -0.205 0.000 0.988 131 S CB -0.466 62.646 63.200 -0.148 0.000 0.838 131 S HN 0.293 nan 8.310 nan 0.000 0.462 132 V N 1.517 121.177 119.914 -0.423 0.000 2.287 132 V HA -0.151 3.969 4.120 0.000 0.000 0.248 132 V C 2.638 178.540 176.094 -0.319 0.000 1.053 132 V CA 2.242 64.298 62.300 -0.406 0.000 1.027 132 V CB -1.053 30.440 31.823 -0.550 0.000 0.646 132 V HN 0.488 nan 8.190 nan 0.000 0.447 133 S N -0.475 115.051 115.700 -0.291 0.000 2.370 133 S HA -0.223 4.247 4.470 0.000 0.000 0.226 133 S C 2.073 176.361 174.600 -0.521 0.000 1.033 133 S CA 1.983 59.958 58.200 -0.374 0.000 1.011 133 S CB -0.483 62.589 63.200 -0.212 0.000 0.852 133 S HN 0.686 nan 8.310 nan 0.000 0.457 134 T N 2.137 116.475 114.554 -0.361 0.000 2.720 134 T HA -0.076 4.274 4.350 0.000 0.000 0.268 134 T C 1.937 176.444 174.700 -0.322 0.000 1.037 134 T CA 1.324 63.228 62.100 -0.326 0.000 1.144 134 T CB -0.432 68.303 68.868 -0.221 0.000 0.864 134 T HN 0.194 nan 8.240 nan 0.000 0.444 135 V N 1.551 121.298 119.914 -0.278 0.000 2.343 135 V HA -0.096 4.024 4.120 0.000 0.000 0.247 135 V C 2.443 178.375 176.094 -0.269 0.000 1.051 135 V CA 1.428 63.592 62.300 -0.226 0.000 1.036 135 V CB -0.660 31.057 31.823 -0.177 0.000 0.654 135 V HN 0.463 nan 8.190 nan 0.000 0.451 136 L N 0.688 121.686 121.223 -0.375 0.000 2.275 136 L HA -0.103 4.237 4.340 0.000 0.000 0.215 136 L C 2.273 178.856 176.870 -0.479 0.000 1.119 136 L CA 1.817 56.398 54.840 -0.431 0.000 0.790 136 L CB -0.816 40.893 42.059 -0.583 0.000 0.919 136 L HN 0.592 nan 8.230 nan 0.000 0.443 137 T N -5.265 108.871 114.554 -0.697 0.000 3.069 137 T HA 0.031 4.381 4.350 0.000 0.000 0.252 137 T C 1.754 176.155 174.700 -0.498 0.000 1.053 137 T CA 0.390 61.916 62.100 -0.957 0.000 0.964 137 T CB 0.115 68.217 68.868 -1.277 0.000 1.005 137 T HN 0.309 nan 8.240 nan 0.000 0.532 138 S N 1.995 117.529 115.700 -0.277 0.000 2.447 138 S HA 0.000 4.470 4.470 0.000 0.000 0.233 138 S C 1.529 176.095 174.600 -0.056 0.000 1.006 138 S CA 0.352 58.458 58.200 -0.156 0.000 0.957 138 S CB -0.427 62.695 63.200 -0.129 0.000 0.773 138 S HN 0.608 nan 8.310 nan 0.000 0.507 139 K N -0.701 119.704 120.400 0.009 0.000 2.414 139 K HA 0.281 4.601 4.320 0.000 0.000 0.204 139 K C 0.398 177.055 176.600 0.095 0.000 1.026 139 K CA -0.279 56.029 56.287 0.035 0.000 1.108 139 K CB 0.046 32.534 32.500 -0.019 0.000 0.855 139 K HN 0.181 nan 8.250 nan 0.000 0.517 140 Y N 2.180 122.419 120.300 -0.103 0.000 2.207 140 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 140 Y C 1.077 176.963 175.900 -0.024 0.000 1.156 140 Y CA 0.962 59.017 58.100 -0.074 0.000 1.182 140 Y CB 0.028 38.449 38.460 -0.065 0.000 0.979 140 Y HN 0.138 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.584 120.500 0.141 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.151 56.100 0.086 0.000 0.921 141 R CB 0.000 30.347 30.300 0.078 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535