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 1rqa_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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 2.252 123.491 121.223 0.026 0.000 2.371 2 L HA 0.662 5.001 4.340 -0.002 0.000 0.272 2 L C 0.738 177.619 176.870 0.018 0.000 1.124 2 L CA 0.024 54.884 54.840 0.034 0.000 0.816 2 L CB 1.585 43.676 42.059 0.054 0.000 1.129 2 L HN 1.009 nan 8.230 nan 0.000 0.448 3 S N 1.514 117.222 115.700 0.013 0.000 2.722 3 S HA 0.466 4.935 4.470 -0.002 0.000 0.292 3 S C -2.089 172.513 174.600 0.003 0.000 1.135 3 S CA -1.395 56.809 58.200 0.006 0.000 1.003 3 S CB 1.770 64.972 63.200 0.002 0.000 1.067 3 S HN 0.349 nan 8.310 nan 0.000 0.546 4 P HA -0.042 nan 4.420 nan 0.000 0.216 4 P C 1.486 178.783 177.300 -0.006 0.000 1.150 4 P CA 1.918 65.016 63.100 -0.002 0.000 0.837 4 P CB -0.199 31.500 31.700 -0.002 0.000 0.786 5 A N -0.253 122.564 122.820 -0.005 0.000 1.898 5 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 5 A C 2.019 179.597 177.584 -0.010 0.000 1.181 5 A CA 1.794 53.826 52.037 -0.008 0.000 0.620 5 A CB -1.320 17.676 19.000 -0.007 0.000 0.819 5 A HN 0.087 nan 8.150 nan 0.000 0.442 6 D N -0.013 120.384 120.400 -0.006 0.000 2.149 6 D HA -0.137 4.502 4.640 -0.002 0.000 0.198 6 D C 1.883 178.169 176.300 -0.025 0.000 0.990 6 D CA 1.385 55.382 54.000 -0.004 0.000 0.839 6 D CB -0.196 40.613 40.800 0.015 0.000 0.948 6 D HN 0.514 nan 8.370 nan 0.000 0.460 7 K N 0.090 120.475 120.400 -0.025 0.000 2.025 7 K HA -0.053 4.266 4.320 -0.002 0.000 0.207 7 K C 2.225 178.791 176.600 -0.057 0.000 1.049 7 K CA 1.128 57.385 56.287 -0.051 0.000 0.933 7 K CB -0.177 32.306 32.500 -0.029 0.000 0.714 7 K HN 0.011 nan 8.250 nan 0.000 0.438 8 T N 1.309 115.844 114.554 -0.032 0.000 2.720 8 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 8 T C 1.507 176.192 174.700 -0.025 0.000 1.037 8 T CA 1.725 63.810 62.100 -0.024 0.000 1.144 8 T CB -0.384 68.476 68.868 -0.014 0.000 0.864 8 T HN 0.342 nan 8.240 nan 0.000 0.444 9 N N 0.267 118.951 118.700 -0.026 0.000 2.142 9 N HA -0.050 4.689 4.740 -0.002 0.000 0.186 9 N C 1.877 177.374 175.510 -0.022 0.000 1.023 9 N CA 0.734 53.774 53.050 -0.017 0.000 0.852 9 N CB -0.162 38.316 38.487 -0.014 0.000 0.998 9 N HN 0.115 nan 8.380 nan 0.000 0.424 10 V N 1.897 121.764 119.914 -0.079 0.000 2.295 10 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 10 V C 2.063 178.099 176.094 -0.096 0.000 1.049 10 V CA 1.596 63.795 62.300 -0.169 0.000 1.024 10 V CB -0.392 31.161 31.823 -0.451 0.000 0.648 10 V HN 0.286 nan 8.190 nan 0.000 0.447 11 K N 0.252 120.602 120.400 -0.084 0.000 2.057 11 K HA -0.136 4.182 4.320 -0.002 0.000 0.207 11 K C 2.301 178.928 176.600 0.046 0.000 1.049 11 K CA 1.520 57.798 56.287 -0.015 0.000 0.931 11 K CB -0.400 32.082 32.500 -0.029 0.000 0.714 11 K HN 0.486 nan 8.250 nan 0.000 0.440 12 A N 1.714 124.552 122.820 0.030 0.000 1.855 12 A HA -0.065 4.254 4.320 -0.002 0.000 0.215 12 A C 2.438 180.061 177.584 0.065 0.000 1.191 12 A CA 1.722 53.782 52.037 0.039 0.000 0.613 12 A CB -0.700 18.315 19.000 0.025 0.000 0.829 12 A HN 0.310 nan 8.150 nan 0.000 0.442 13 A N -1.479 121.392 122.820 0.086 0.000 1.865 13 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 13 A C 2.163 179.829 177.584 0.137 0.000 1.191 13 A CA 1.411 53.520 52.037 0.120 0.000 0.623 13 A CB -1.038 18.058 19.000 0.160 0.000 0.826 13 A HN 0.812 nan 8.150 nan 0.000 0.444 14 W N 0.600 121.892 121.300 -0.012 0.000 2.392 14 W HA -0.132 4.527 4.660 -0.001 0.000 0.279 14 W C 2.096 178.615 176.519 0.000 0.000 1.225 14 W CA 1.290 58.632 57.345 -0.005 0.000 1.233 14 W CB -0.251 29.172 29.460 -0.062 0.000 1.122 14 W HN 0.429 nan 8.180 nan 0.000 0.561 15 G N 0.300 109.151 108.800 0.085 0.000 2.403 15 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 15 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 15 G C 1.598 176.474 174.900 -0.040 0.000 1.154 15 G CA 0.525 45.634 45.100 0.015 0.000 0.784 15 G HN -0.002 nan 8.290 nan 0.000 0.538 16 K N 0.405 120.790 120.400 -0.025 0.000 2.155 16 K HA 0.083 4.402 4.320 -0.002 0.000 0.203 16 K C 2.608 179.180 176.600 -0.046 0.000 1.052 16 K CA 0.304 56.583 56.287 -0.014 0.000 0.948 16 K CB -0.495 32.020 32.500 0.025 0.000 0.728 16 K HN 0.260 nan 8.250 nan 0.000 0.448 17 V N 0.556 120.375 119.914 -0.159 0.000 2.287 17 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 17 V C 1.758 177.677 176.094 -0.292 0.000 1.053 17 V CA 1.881 64.018 62.300 -0.270 0.000 1.027 17 V CB -1.143 30.246 31.823 -0.723 0.000 0.646 17 V HN 0.610 nan 8.190 nan 0.000 0.447 18 G N -0.188 108.424 108.800 -0.312 0.000 2.583 18 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.292 18 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.292 18 G C 1.044 175.754 174.900 -0.316 0.000 1.203 18 G CA 0.605 45.554 45.100 -0.251 0.000 0.987 18 G HN 1.137 nan 8.290 nan 0.000 0.554 19 A N -1.433 121.155 122.820 -0.387 0.000 2.014 19 A HA 0.087 4.406 4.320 -0.002 0.000 0.218 19 A C 1.858 179.170 177.584 -0.454 0.000 1.163 19 A CA 2.035 53.837 52.037 -0.393 0.000 0.652 19 A CB -0.617 18.142 19.000 -0.403 0.000 0.808 19 A HN 0.776 nan 8.150 nan 0.000 0.449 20 H N 0.021 118.845 119.070 -0.410 0.000 2.560 20 H HA 0.037 4.592 4.556 -0.002 0.000 0.283 20 H C 2.332 177.155 175.328 -0.842 0.000 1.028 20 H CA 0.759 56.408 56.048 -0.666 0.000 1.221 20 H CB -0.551 28.638 29.762 -0.955 0.000 1.363 20 H HN 0.559 nan 8.280 nan 0.000 0.594 21 A N 1.206 123.719 122.820 -0.511 0.000 1.881 21 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 21 A C 2.911 180.393 177.584 -0.171 0.000 1.215 21 A CA 2.128 53.948 52.037 -0.362 0.000 0.648 21 A CB -1.381 17.517 19.000 -0.170 0.000 0.832 21 A HN 0.481 nan 8.150 nan 0.000 0.455 22 G N -0.428 108.301 108.800 -0.119 0.000 2.469 22 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.219 22 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.219 22 G C 1.464 176.341 174.900 -0.039 0.000 1.150 22 G CA 1.459 46.531 45.100 -0.045 0.000 0.763 22 G HN 0.830 nan 8.290 nan 0.000 0.561 23 E N -0.943 119.197 120.200 -0.101 0.000 2.150 23 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 23 E C 2.081 178.724 176.600 0.072 0.000 0.985 23 E CA 0.784 57.159 56.400 -0.041 0.000 0.814 23 E CB -0.304 29.351 29.700 -0.075 0.000 0.752 23 E HN 0.465 nan 8.360 nan 0.000 0.466 24 Y N 0.682 120.900 120.300 -0.136 0.000 2.220 24 Y HA 0.150 4.699 4.550 -0.002 0.000 0.291 24 Y C 2.620 178.486 175.900 -0.056 0.000 1.129 24 Y CA 0.878 58.881 58.100 -0.162 0.000 1.161 24 Y CB -1.209 37.126 38.460 -0.209 0.000 0.997 24 Y HN 0.221 nan 8.280 nan 0.000 0.522 25 G N -0.049 108.840 108.800 0.149 0.000 2.469 25 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.219 25 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.219 25 G C 1.953 176.888 174.900 0.058 0.000 1.150 25 G CA 1.462 46.624 45.100 0.103 0.000 0.763 25 G HN 0.458 nan 8.290 nan 0.000 0.561 26 A N 0.397 123.252 122.820 0.059 0.000 1.930 26 A HA 0.039 4.358 4.320 -0.002 0.000 0.217 26 A C 2.147 179.758 177.584 0.045 0.000 1.175 26 A CA 1.931 54.000 52.037 0.053 0.000 0.627 26 A CB -0.407 18.624 19.000 0.052 0.000 0.815 26 A HN 0.488 nan 8.150 nan 0.000 0.443 27 E N -0.032 120.204 120.200 0.059 0.000 2.077 27 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 27 E C 2.142 178.746 176.600 0.007 0.000 0.989 27 E CA 1.016 57.448 56.400 0.053 0.000 0.800 27 E CB -0.253 29.495 29.700 0.080 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 1.058 123.876 122.820 -0.004 0.000 1.908 28 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 28 A C 2.201 179.720 177.584 -0.109 0.000 1.181 28 A CA 1.266 53.280 52.037 -0.038 0.000 0.627 28 A CB -0.706 18.293 19.000 -0.002 0.000 0.818 28 A HN 0.314 nan 8.150 nan 0.000 0.445 29 L N -1.052 120.081 121.223 -0.149 0.000 2.017 29 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 29 L C 2.719 179.329 176.870 -0.434 0.000 1.073 29 L CA 1.883 56.496 54.840 -0.378 0.000 0.745 29 L CB -0.521 41.392 42.059 -0.245 0.000 0.894 29 L HN 0.585 nan 8.230 nan 0.000 0.432 30 E N 0.333 120.471 120.200 -0.104 0.000 2.051 30 E HA -0.237 4.112 4.350 -0.002 0.000 0.192 30 E C 2.369 178.977 176.600 0.013 0.000 0.991 30 E CA 1.145 57.576 56.400 0.051 0.000 0.799 30 E CB 0.097 29.863 29.700 0.109 0.000 0.748 30 E HN 0.348 nan 8.360 nan 0.000 0.449 31 R N 0.061 120.544 120.500 -0.029 0.000 2.083 31 R HA -0.182 4.157 4.340 -0.002 0.000 0.237 31 R C 2.563 178.838 176.300 -0.041 0.000 1.137 31 R CA 1.856 57.934 56.100 -0.038 0.000 0.951 31 R CB -0.419 29.852 30.300 -0.049 0.000 0.851 31 R HN 0.339 nan 8.270 nan 0.000 0.434 32 M N 0.128 119.683 119.600 -0.075 0.000 2.065 32 M HA -0.213 4.266 4.480 -0.002 0.000 0.259 32 M C 1.611 177.955 176.300 0.072 0.000 1.069 32 M CA 1.883 57.186 55.300 0.005 0.000 1.110 32 M CB -0.129 32.356 32.600 -0.193 0.000 1.328 32 M HN 0.014 nan 8.290 nan 0.000 0.405 33 F N 0.577 120.561 119.950 0.056 0.000 2.161 33 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 33 F C 2.151 177.962 175.800 0.018 0.000 1.089 33 F CA 1.307 59.328 58.000 0.036 0.000 1.282 33 F CB -1.141 37.851 39.000 -0.013 0.000 1.010 33 F HN 0.196 nan 8.300 nan 0.000 0.485 34 L N -1.464 119.852 121.223 0.154 0.000 2.068 34 L HA -0.126 4.213 4.340 -0.002 0.000 0.204 34 L C 2.404 179.231 176.870 -0.071 0.000 1.076 34 L CA 1.132 55.998 54.840 0.043 0.000 0.753 34 L CB -0.762 41.305 42.059 0.013 0.000 0.910 34 L HN -0.000 nan 8.230 nan 0.000 0.439 35 S N -0.580 114.997 115.700 -0.205 0.000 2.406 35 S HA -0.009 4.460 4.470 -0.002 0.000 0.228 35 S C 0.226 174.363 174.600 -0.772 0.000 1.020 35 S CA 0.954 58.819 58.200 -0.558 0.000 0.965 35 S CB -0.009 62.688 63.200 -0.839 0.000 0.798 35 S HN 0.188 nan 8.310 nan 0.000 0.488 36 F N 0.400 120.405 119.950 0.090 0.000 2.769 36 F HA 0.394 4.920 4.527 -0.001 0.000 0.358 36 F C -2.424 173.454 175.800 0.129 0.000 1.285 36 F CA -2.491 55.567 58.000 0.096 0.000 1.199 36 F CB 1.074 40.127 39.000 0.090 0.000 1.558 36 F HN -0.084 nan 8.300 nan 0.000 0.583 37 P HA -0.149 nan 4.420 nan 0.000 0.223 37 P C 1.721 179.138 177.300 0.196 0.000 1.144 37 P CA 1.502 64.713 63.100 0.185 0.000 0.783 37 P CB -0.132 31.632 31.700 0.108 0.000 0.771 38 T N -3.773 110.906 114.554 0.209 0.000 2.929 38 T HA -0.150 4.199 4.350 -0.002 0.000 0.271 38 T C 1.664 176.501 174.700 0.228 0.000 1.085 38 T CA 1.835 64.038 62.100 0.171 0.000 1.125 38 T CB -1.789 67.168 68.868 0.149 0.000 0.874 38 T HN 0.233 nan 8.240 nan 0.000 0.494 39 T N 0.378 115.130 114.554 0.330 0.000 2.929 39 T HA 0.011 4.360 4.350 -0.002 0.000 0.271 39 T C 1.772 176.799 174.700 0.545 0.000 1.085 39 T CA 0.717 63.097 62.100 0.465 0.000 1.125 39 T CB -0.464 68.667 68.868 0.439 0.000 0.874 39 T HN 0.455 nan 8.240 nan 0.000 0.494 40 K N 1.347 121.957 120.400 0.350 0.000 2.283 40 K HA -0.059 4.260 4.320 -0.002 0.000 0.202 40 K C 2.629 179.316 176.600 0.144 0.000 1.048 40 K CA 1.522 57.906 56.287 0.162 0.000 0.948 40 K CB -0.497 31.988 32.500 -0.025 0.000 0.742 40 K HN 0.687 nan 8.250 nan 0.000 0.458 41 T N -1.640 112.954 114.554 0.066 0.000 2.977 41 T HA -0.168 4.181 4.350 -0.002 0.000 0.271 41 T C 1.497 176.058 174.700 -0.232 0.000 1.105 41 T CA 0.953 62.982 62.100 -0.119 0.000 1.116 41 T CB -0.324 68.390 68.868 -0.256 0.000 0.878 41 T HN 0.192 nan 8.240 nan 0.000 0.509 42 Y N -0.013 120.302 120.300 0.025 0.000 2.511 42 Y HA 0.406 4.955 4.550 -0.002 0.000 0.279 42 Y C 0.496 176.133 175.900 -0.439 0.000 1.157 42 Y CA -0.688 57.285 58.100 -0.212 0.000 1.300 42 Y CB 0.100 38.385 38.460 -0.292 0.000 1.052 42 Y HN 0.251 nan 8.280 nan 0.000 0.529 43 F N 0.339 120.287 119.950 -0.003 0.000 2.679 43 F HA 0.343 4.868 4.527 -0.002 0.000 0.354 43 F C -1.797 173.987 175.800 -0.027 0.000 1.423 43 F CA -2.247 55.658 58.000 -0.158 0.000 1.141 43 F CB 0.563 39.218 39.000 -0.575 0.000 1.168 43 F HN -0.113 nan 8.300 nan 0.000 0.530 44 P HA -0.180 nan 4.420 nan 0.000 0.223 44 P C 1.197 178.626 177.300 0.214 0.000 1.151 44 P CA 1.531 64.718 63.100 0.145 0.000 0.787 44 P CB -0.130 31.618 31.700 0.080 0.000 0.788 45 H N -2.569 116.574 119.070 0.120 0.000 2.533 45 H HA 0.206 4.760 4.556 -0.002 0.000 0.271 45 H C -0.084 175.435 175.328 0.319 0.000 1.000 45 H CA -0.639 55.513 56.048 0.174 0.000 1.149 45 H CB -0.875 28.976 29.762 0.149 0.000 1.375 45 H HN -0.010 nan 8.280 nan 0.000 0.582 46 F N 1.686 121.477 119.950 -0.265 0.000 2.440 46 F HA 0.252 4.778 4.527 -0.002 0.000 0.328 46 F C 0.320 176.037 175.800 -0.138 0.000 1.070 46 F CA -1.654 56.201 58.000 -0.242 0.000 1.011 46 F CB 1.337 40.207 39.000 -0.215 0.000 1.226 46 F HN 0.023 nan 8.300 nan 0.000 0.491 47 D N 1.910 122.307 120.400 -0.004 0.000 2.316 47 D HA 0.255 4.894 4.640 -0.002 0.000 0.245 47 D C -0.125 176.170 176.300 -0.008 0.000 1.171 47 D CA 0.138 54.127 54.000 -0.019 0.000 0.856 47 D CB 0.427 41.196 40.800 -0.053 0.000 1.090 47 D HN 0.462 nan 8.370 nan 0.000 0.476 48 L N 2.942 124.142 121.223 -0.039 0.000 2.872 48 L HA 0.161 4.500 4.340 -0.002 0.000 0.245 48 L C 0.937 177.798 176.870 -0.015 0.000 1.211 48 L CA -0.452 54.338 54.840 -0.084 0.000 1.013 48 L CB -0.165 41.721 42.059 -0.288 0.000 1.326 48 L HN 0.364 nan 8.230 nan 0.000 0.525 49 S N -1.106 114.596 115.700 0.004 0.000 2.579 49 S HA -0.013 4.456 4.470 -0.002 0.000 0.275 49 S C 0.166 174.808 174.600 0.070 0.000 1.345 49 S CA -0.306 57.917 58.200 0.038 0.000 1.031 49 S CB 0.489 63.704 63.200 0.024 0.000 0.892 49 S HN 0.416 nan 8.310 nan 0.000 0.529 50 H N 1.541 120.624 119.070 0.022 0.000 3.034 50 H HA 0.371 4.926 4.556 -0.002 0.000 0.324 50 H C 1.556 176.899 175.328 0.025 0.000 1.015 50 H CA 1.532 57.598 56.048 0.030 0.000 1.429 50 H CB -0.184 29.590 29.762 0.021 0.000 1.429 50 H HN 1.231 nan 8.280 nan 0.000 0.585 51 G N 2.996 111.449 108.800 -0.579 0.000 2.199 51 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.254 51 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.254 51 G C 0.533 175.324 174.900 -0.181 0.000 0.982 51 G CA 0.440 45.259 45.100 -0.467 0.000 0.632 51 G HN 1.039 nan 8.290 nan 0.000 0.529 52 S N 0.459 116.097 115.700 -0.103 0.000 2.573 52 S HA 0.419 4.888 4.470 -0.002 0.000 0.297 52 S C 1.878 176.448 174.600 -0.050 0.000 1.280 52 S CA 0.805 58.971 58.200 -0.056 0.000 1.061 52 S CB 0.980 64.165 63.200 -0.025 0.000 0.812 52 S HN 1.780 nan 8.310 nan 0.000 0.500 53 A N 4.227 127.012 122.820 -0.058 0.000 1.968 53 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 53 A C 2.234 179.781 177.584 -0.062 0.000 1.169 53 A CA 1.232 53.238 52.037 -0.052 0.000 0.638 53 A CB -0.582 18.386 19.000 -0.052 0.000 0.812 53 A HN 0.949 nan 8.150 nan 0.000 0.446 54 Q N -0.569 119.161 119.800 -0.117 0.000 2.119 54 Q HA -0.098 4.241 4.340 -0.002 0.000 0.201 54 Q C 2.126 178.076 176.000 -0.084 0.000 0.972 54 Q CA 1.558 57.219 55.803 -0.237 0.000 0.847 54 Q CB -0.179 28.265 28.738 -0.490 0.000 0.903 54 Q HN 0.495 nan 8.270 nan 0.000 0.433 55 V N 1.015 120.955 119.914 0.042 0.000 2.307 55 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 55 V C 2.250 178.434 176.094 0.149 0.000 1.045 55 V CA 1.414 63.834 62.300 0.201 0.000 1.024 55 V CB -0.346 31.594 31.823 0.196 0.000 0.651 55 V HN 0.219 nan 8.190 nan 0.000 0.449 56 K N 0.495 120.935 120.400 0.066 0.000 2.063 56 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 56 K C 2.201 178.839 176.600 0.063 0.000 1.048 56 K CA 1.666 57.980 56.287 0.047 0.000 0.928 56 K CB -1.111 31.394 32.500 0.008 0.000 0.713 56 K HN 0.542 nan 8.250 nan 0.000 0.442 57 G N -0.280 108.556 108.800 0.060 0.000 2.432 57 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.219 57 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.219 57 G C 1.526 176.526 174.900 0.166 0.000 1.135 57 G CA 1.073 46.219 45.100 0.076 0.000 0.767 57 G HN 0.386 nan 8.290 nan 0.000 0.550 58 H N 0.573 119.718 119.070 0.124 0.000 2.436 58 H HA 0.108 4.663 4.556 -0.002 0.000 0.294 58 H C 2.654 178.086 175.328 0.173 0.000 1.048 58 H CA 1.252 57.435 56.048 0.225 0.000 1.353 58 H CB -0.468 29.561 29.762 0.444 0.000 1.414 58 H HN 0.201 nan 8.280 nan 0.000 0.536 59 G N 0.586 109.454 108.800 0.114 0.000 2.440 59 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.218 59 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.218 59 G C 1.728 176.639 174.900 0.019 0.000 1.154 59 G CA 0.945 46.066 45.100 0.036 0.000 0.767 59 G HN 0.456 nan 8.290 nan 0.000 0.552 60 K N 0.530 120.952 120.400 0.035 0.000 2.097 60 K HA -0.044 4.275 4.320 -0.002 0.000 0.205 60 K C 2.433 179.053 176.600 0.034 0.000 1.050 60 K CA 1.212 57.519 56.287 0.033 0.000 0.938 60 K CB -0.161 32.357 32.500 0.031 0.000 0.718 60 K HN 0.222 nan 8.250 nan 0.000 0.442 61 K N 0.203 120.614 120.400 0.018 0.000 2.057 61 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 61 K C 1.998 178.592 176.600 -0.011 0.000 1.049 61 K CA 1.337 57.633 56.287 0.016 0.000 0.931 61 K CB -0.003 32.522 32.500 0.042 0.000 0.714 61 K HN -0.007 nan 8.250 nan 0.000 0.440 62 V N 1.346 121.211 119.914 -0.082 0.000 2.427 62 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 62 V C 2.324 178.454 176.094 0.059 0.000 1.051 62 V CA 2.005 64.284 62.300 -0.036 0.000 1.048 62 V CB -0.575 31.206 31.823 -0.070 0.000 0.666 62 V HN 0.347 nan 8.190 nan 0.000 0.456 63 A N -0.135 122.747 122.820 0.102 0.000 1.898 63 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 63 A C 1.975 179.696 177.584 0.227 0.000 1.181 63 A CA 1.919 54.092 52.037 0.227 0.000 0.620 63 A CB -0.577 18.538 19.000 0.192 0.000 0.819 63 A HN 0.520 nan 8.150 nan 0.000 0.442 64 D N 0.155 120.636 120.400 0.135 0.000 2.144 64 D HA -0.029 4.610 4.640 -0.002 0.000 0.199 64 D C 2.206 178.557 176.300 0.085 0.000 0.984 64 D CA 1.440 55.509 54.000 0.115 0.000 0.834 64 D CB -0.416 40.431 40.800 0.079 0.000 0.955 64 D HN 0.414 nan 8.370 nan 0.000 0.465 65 A N 0.561 123.418 122.820 0.062 0.000 1.902 65 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 65 A C 2.346 179.926 177.584 -0.007 0.000 1.181 65 A CA 0.945 53.000 52.037 0.031 0.000 0.623 65 A CB -0.759 18.254 19.000 0.021 0.000 0.818 65 A HN 0.218 nan 8.150 nan 0.000 0.443 66 L N -0.947 120.262 121.223 -0.023 0.000 2.093 66 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 66 L C 2.776 179.491 176.870 -0.259 0.000 1.085 66 L CA 1.648 56.395 54.840 -0.155 0.000 0.755 66 L CB -0.861 41.047 42.059 -0.252 0.000 0.904 66 L HN 0.334 nan 8.230 nan 0.000 0.435 67 T N -0.554 113.947 114.554 -0.088 0.000 2.720 67 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 67 T C 1.701 176.372 174.700 -0.049 0.000 1.037 67 T CA 1.843 63.937 62.100 -0.011 0.000 1.144 67 T CB -0.310 68.712 68.868 0.258 0.000 0.864 67 T HN 0.283 nan 8.240 nan 0.000 0.444 68 N N 1.254 119.949 118.700 -0.007 0.000 2.120 68 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 68 N C 1.890 177.401 175.510 0.003 0.000 1.024 68 N CA 1.450 54.501 53.050 0.001 0.000 0.852 68 N CB -0.439 38.082 38.487 0.057 0.000 1.003 68 N HN 0.359 nan 8.380 nan 0.000 0.424 69 A N -0.163 122.662 122.820 0.009 0.000 1.933 69 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 69 A C 2.384 180.015 177.584 0.079 0.000 1.175 69 A CA 1.577 53.652 52.037 0.063 0.000 0.628 69 A CB -0.821 18.200 19.000 0.036 0.000 0.814 69 A HN 0.183 nan 8.150 nan 0.000 0.444 70 V N -0.261 119.626 119.914 -0.046 0.000 2.358 70 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 70 V C 3.008 179.024 176.094 -0.131 0.000 1.047 70 V CA 1.788 63.982 62.300 -0.177 0.000 1.035 70 V CB -1.134 30.462 31.823 -0.379 0.000 0.658 70 V HN 0.604 nan 8.190 nan 0.000 0.452 71 A N -1.304 121.420 122.820 -0.160 0.000 2.019 71 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 71 A C 1.575 178.924 177.584 -0.391 0.000 1.164 71 A CA 1.347 53.217 52.037 -0.279 0.000 0.644 71 A CB -0.443 18.333 19.000 -0.374 0.000 0.805 71 A HN 0.671 nan 8.150 nan 0.000 0.449 72 H N -1.091 117.981 119.070 0.002 0.000 2.505 72 H HA 0.265 4.820 4.556 -0.002 0.000 0.260 72 H C 1.223 176.559 175.328 0.014 0.000 1.232 72 H CA -0.253 55.799 56.048 0.005 0.000 0.991 72 H CB 0.201 29.965 29.762 0.004 0.000 1.729 72 H HN 0.171 nan 8.280 nan 0.000 0.561 73 V N 0.446 120.409 119.914 0.081 0.000 2.568 73 V HA -0.200 3.919 4.120 -0.002 0.000 0.253 73 V C 1.299 177.436 176.094 0.073 0.000 1.072 73 V CA 2.000 64.347 62.300 0.077 0.000 1.084 73 V CB 0.140 31.975 31.823 0.021 0.000 0.676 73 V HN 0.481 nan 8.190 nan 0.000 0.469 74 D N -0.928 119.513 120.400 0.068 0.000 2.339 74 D HA 0.026 4.665 4.640 -0.002 0.000 0.217 74 D C 0.487 176.811 176.300 0.040 0.000 1.050 74 D CA 0.580 54.608 54.000 0.047 0.000 0.856 74 D CB 0.423 41.247 40.800 0.040 0.000 0.922 74 D HN 0.506 nan 8.370 nan 0.000 0.518 75 D N -0.167 120.266 120.400 0.055 0.000 2.992 75 D HA 0.147 4.786 4.640 -0.002 0.000 0.372 75 D C 1.373 177.682 176.300 0.015 0.000 1.374 75 D CA -0.099 53.912 54.000 0.018 0.000 0.769 75 D CB 0.094 40.886 40.800 -0.013 0.000 1.215 75 D HN -0.197 nan 8.370 nan 0.000 0.473 76 M N 0.033 119.648 119.600 0.026 0.000 2.108 76 M HA -0.030 4.449 4.480 -0.002 0.000 0.261 76 M C -0.833 175.449 176.300 -0.029 0.000 1.066 76 M CA 1.715 57.020 55.300 0.008 0.000 1.107 76 M CB -0.940 31.656 32.600 -0.006 0.000 1.356 76 M HN 0.114 nan 8.290 nan 0.000 0.406 77 P HA -0.118 nan 4.420 nan 0.000 0.219 77 P C 0.707 177.980 177.300 -0.046 0.000 1.146 77 P CA 1.187 64.257 63.100 -0.050 0.000 0.808 77 P CB -0.112 31.561 31.700 -0.044 0.000 0.779 78 N N -1.400 117.273 118.700 -0.044 0.000 2.432 78 N HA 0.072 4.810 4.740 -0.002 0.000 0.174 78 N C 1.594 177.069 175.510 -0.059 0.000 1.037 78 N CA 0.786 53.805 53.050 -0.052 0.000 0.892 78 N CB -0.222 38.228 38.487 -0.061 0.000 1.049 78 N HN 0.034 nan 8.380 nan 0.000 0.442 79 A N 1.126 123.911 122.820 -0.058 0.000 1.929 79 A HA 0.066 4.385 4.320 -0.002 0.000 0.216 79 A C 1.763 179.344 177.584 -0.005 0.000 1.176 79 A CA 0.741 52.753 52.037 -0.041 0.000 0.628 79 A CB -0.394 18.625 19.000 0.031 0.000 0.816 79 A HN 0.164 nan 8.150 nan 0.000 0.444 80 L N -0.220 120.992 121.223 -0.018 0.000 2.737 80 L HA 0.142 4.481 4.340 -0.002 0.000 0.236 80 L C 2.006 178.858 176.870 -0.030 0.000 1.219 80 L CA -0.070 54.754 54.840 -0.027 0.000 1.021 80 L CB -0.030 41.992 42.059 -0.061 0.000 1.291 80 L HN 0.297 nan 8.230 nan 0.000 0.470 81 S N 0.767 116.453 115.700 -0.024 0.000 2.359 81 S HA -0.203 4.266 4.470 -0.002 0.000 0.224 81 S C 2.215 176.811 174.600 -0.006 0.000 1.035 81 S CA 1.712 59.900 58.200 -0.021 0.000 1.018 81 S CB 0.115 63.304 63.200 -0.018 0.000 0.876 81 S HN 0.594 nan 8.310 nan 0.000 0.448 82 A N 0.880 123.708 122.820 0.012 0.000 1.930 82 A HA 0.093 4.412 4.320 -0.002 0.000 0.217 82 A C 2.104 179.719 177.584 0.051 0.000 1.175 82 A CA 0.982 53.038 52.037 0.032 0.000 0.627 82 A CB -0.581 18.443 19.000 0.040 0.000 0.815 82 A HN 0.532 nan 8.150 nan 0.000 0.443 83 L N -0.908 120.349 121.223 0.058 0.000 2.141 83 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 83 L C 2.867 179.808 176.870 0.118 0.000 1.094 83 L CA 1.309 56.222 54.840 0.121 0.000 0.763 83 L CB -0.375 41.727 42.059 0.072 0.000 0.908 83 L HN 0.483 nan 8.230 nan 0.000 0.437 84 S N -0.146 115.553 115.700 -0.001 0.000 2.368 84 S HA -0.202 4.267 4.470 -0.002 0.000 0.225 84 S C 1.573 176.099 174.600 -0.123 0.000 1.030 84 S CA 1.603 59.760 58.200 -0.072 0.000 0.999 84 S CB -0.131 63.000 63.200 -0.115 0.000 0.844 84 S HN 0.404 nan 8.310 nan 0.000 0.459 85 D N 1.303 121.649 120.400 -0.091 0.000 2.117 85 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 85 D C 1.975 178.259 176.300 -0.026 0.000 0.987 85 D CA 0.678 54.618 54.000 -0.099 0.000 0.829 85 D CB -0.563 40.261 40.800 0.041 0.000 0.961 85 D HN 0.312 nan 8.370 nan 0.000 0.460 86 L N 0.210 121.456 121.223 0.039 0.000 1.970 86 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 86 L C 2.288 179.145 176.870 -0.021 0.000 1.071 86 L CA 1.801 56.658 54.840 0.028 0.000 0.751 86 L CB -0.290 41.802 42.059 0.055 0.000 0.889 86 L HN 0.141 nan 8.230 nan 0.000 0.432 87 H N -0.912 118.157 119.070 -0.001 0.000 2.357 87 H HA -0.032 4.523 4.556 -0.002 0.000 0.301 87 H C 2.059 177.393 175.328 0.010 0.000 1.082 87 H CA 1.580 57.651 56.048 0.037 0.000 1.342 87 H CB -0.084 29.765 29.762 0.146 0.000 1.389 87 H HN 0.451 nan 8.280 nan 0.000 0.511 88 A N -0.610 122.227 122.820 0.028 0.000 1.975 88 A HA -0.035 4.284 4.320 -0.002 0.000 0.215 88 A C 1.405 178.999 177.584 0.017 0.000 1.170 88 A CA 1.119 53.121 52.037 -0.058 0.000 0.656 88 A CB -0.191 18.667 19.000 -0.236 0.000 0.821 88 A HN 0.551 nan 8.150 nan 0.000 0.449 89 H N -2.240 116.852 119.070 0.036 0.000 2.788 89 H HA 0.210 4.765 4.556 -0.002 0.000 0.262 89 H C 1.922 177.256 175.328 0.010 0.000 0.968 89 H CA 0.732 56.792 56.048 0.020 0.000 1.218 89 H CB 0.553 30.324 29.762 0.015 0.000 1.443 89 H HN 0.367 nan 8.280 nan 0.000 0.478 90 K N 1.106 121.573 120.400 0.111 0.000 2.214 90 K HA 0.084 4.403 4.320 -0.002 0.000 0.201 90 K C 1.463 178.070 176.600 0.012 0.000 1.049 90 K CA 0.331 56.647 56.287 0.048 0.000 0.978 90 K CB 0.510 33.024 32.500 0.023 0.000 0.842 90 K HN 0.162 nan 8.250 nan 0.000 0.474 91 L N 0.378 121.590 121.223 -0.018 0.000 2.354 91 L HA 0.182 4.521 4.340 -0.002 0.000 0.212 91 L C 0.270 177.167 176.870 0.046 0.000 1.091 91 L CA 0.063 54.882 54.840 -0.035 0.000 0.828 91 L CB 0.002 41.964 42.059 -0.163 0.000 0.973 91 L HN 0.128 nan 8.230 nan 0.000 0.461 92 R N 0.265 120.802 120.500 0.062 0.000 3.205 92 R HA -0.129 4.210 4.340 -0.002 0.000 0.249 92 R C -0.812 175.572 176.300 0.139 0.000 0.937 92 R CA -0.150 56.014 56.100 0.106 0.000 0.641 92 R CB -1.847 28.516 30.300 0.106 0.000 1.114 92 R HN 0.026 nan 8.270 nan 0.000 0.451 93 V N 1.359 121.308 119.914 0.060 0.000 2.455 93 V HA 0.028 4.147 4.120 -0.002 0.000 0.273 93 V C 1.089 177.235 176.094 0.087 0.000 1.045 93 V CA -0.312 61.919 62.300 -0.115 0.000 0.976 93 V CB 1.286 32.930 31.823 -0.298 0.000 0.993 93 V HN 0.280 nan 8.190 nan 0.000 0.475 94 D N 6.837 127.317 120.400 0.134 0.000 2.493 94 D HA 0.028 4.667 4.640 -0.002 0.000 0.240 94 D C -1.524 174.884 176.300 0.180 0.000 1.142 94 D CA -1.101 52.993 54.000 0.158 0.000 0.872 94 D CB 1.913 42.821 40.800 0.179 0.000 1.173 94 D HN 0.260 nan 8.370 nan 0.000 0.467 95 P HA -0.182 nan 4.420 nan 0.000 0.217 95 P C 1.541 178.960 177.300 0.199 0.000 1.148 95 P CA 1.037 64.261 63.100 0.208 0.000 0.828 95 P CB 0.078 31.811 31.700 0.055 0.000 0.783 96 V N -2.489 117.489 119.914 0.106 0.000 2.469 96 V HA -0.288 3.831 4.120 -0.002 0.000 0.251 96 V C 1.595 177.704 176.094 0.026 0.000 1.064 96 V CA 2.211 64.540 62.300 0.048 0.000 1.066 96 V CB -2.001 29.830 31.823 0.013 0.000 0.667 96 V HN 0.059 nan 8.190 nan 0.000 0.461 97 N N 0.460 119.177 118.700 0.028 0.000 2.289 97 N HA -0.031 4.708 4.740 -0.002 0.000 0.184 97 N C 1.459 176.863 175.510 -0.176 0.000 1.016 97 N CA 1.698 54.688 53.050 -0.100 0.000 0.872 97 N CB -0.453 37.926 38.487 -0.181 0.000 0.973 97 N HN 0.558 nan 8.380 nan 0.000 0.433 98 F N 1.327 121.236 119.950 -0.070 0.000 2.186 98 F HA 0.000 4.527 4.527 -0.001 0.000 0.299 98 F C 2.072 177.836 175.800 -0.060 0.000 1.090 98 F CA 0.901 58.860 58.000 -0.069 0.000 1.307 98 F CB -0.088 38.861 39.000 -0.086 0.000 1.019 98 F HN -0.069 nan 8.300 nan 0.000 0.489 99 K N 0.289 120.757 120.400 0.113 0.000 2.097 99 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 99 K C 1.958 178.552 176.600 -0.009 0.000 1.049 99 K CA 1.295 57.605 56.287 0.037 0.000 0.933 99 K CB -0.415 32.079 32.500 -0.010 0.000 0.717 99 K HN 0.325 nan 8.250 nan 0.000 0.442 100 L N 0.297 121.451 121.223 -0.115 0.000 2.044 100 L HA -0.161 4.178 4.340 -0.002 0.000 0.205 100 L C 2.413 179.295 176.870 0.020 0.000 1.075 100 L CA 0.442 55.154 54.840 -0.213 0.000 0.747 100 L CB -0.535 41.211 42.059 -0.522 0.000 0.903 100 L HN 0.106 nan 8.230 nan 0.000 0.435 101 L N -0.147 121.063 121.223 -0.022 0.000 2.042 101 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 101 L C 2.635 179.535 176.870 0.050 0.000 1.076 101 L CA 1.758 56.594 54.840 -0.008 0.000 0.749 101 L CB -0.616 41.392 42.059 -0.084 0.000 0.893 101 L HN 0.111 nan 8.230 nan 0.000 0.432 102 S N -1.405 114.340 115.700 0.076 0.000 2.370 102 S HA -0.297 4.172 4.470 -0.002 0.000 0.226 102 S C 1.953 176.646 174.600 0.154 0.000 1.033 102 S CA 1.536 59.801 58.200 0.109 0.000 1.011 102 S CB -0.655 62.609 63.200 0.107 0.000 0.852 102 S HN 0.777 nan 8.310 nan 0.000 0.457 103 H N 0.402 119.517 119.070 0.075 0.000 2.353 103 H HA -0.042 4.512 4.556 -0.002 0.000 0.300 103 H C 2.085 177.473 175.328 0.101 0.000 1.090 103 H CA 1.731 57.842 56.048 0.105 0.000 1.327 103 H CB -0.707 29.122 29.762 0.112 0.000 1.383 103 H HN 0.365 nan 8.280 nan 0.000 0.508 104 C N -0.010 119.285 119.300 -0.007 0.000 2.435 104 C HA -0.016 4.443 4.460 -0.002 0.000 0.279 104 C C 2.909 177.841 174.990 -0.097 0.000 1.321 104 C CA 0.687 59.649 59.018 -0.094 0.000 1.752 104 C CB -1.087 26.672 27.740 0.032 0.000 1.959 104 C HN 0.562 nan 8.230 nan 0.000 0.500 105 L N 0.089 121.300 121.223 -0.020 0.000 2.056 105 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 105 L C 2.546 179.406 176.870 -0.017 0.000 1.078 105 L CA 1.355 56.207 54.840 0.021 0.000 0.749 105 L CB -0.496 41.631 42.059 0.112 0.000 0.901 105 L HN 0.361 nan 8.230 nan 0.000 0.433 106 L N -1.111 120.105 121.223 -0.011 0.000 2.046 106 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 106 L C 2.505 179.199 176.870 -0.293 0.000 1.077 106 L CA 0.918 55.737 54.840 -0.034 0.000 0.747 106 L CB -0.495 41.622 42.059 0.096 0.000 0.896 106 L HN 0.086 nan 8.230 nan 0.000 0.432 107 V N -0.598 119.121 119.914 -0.325 0.000 2.407 107 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 107 V C 2.521 178.416 176.094 -0.332 0.000 1.055 107 V CA 2.305 64.388 62.300 -0.361 0.000 1.049 107 V CB -0.694 30.918 31.823 -0.352 0.000 0.662 107 V HN 0.491 nan 8.190 nan 0.000 0.455 108 T N 0.577 114.982 114.554 -0.248 0.000 2.777 108 T HA -0.076 4.273 4.350 -0.002 0.000 0.266 108 T C 1.843 176.355 174.700 -0.314 0.000 1.040 108 T CA 1.439 63.412 62.100 -0.212 0.000 1.141 108 T CB -0.252 68.523 68.868 -0.154 0.000 0.868 108 T HN 0.337 nan 8.240 nan 0.000 0.444 109 L N 0.837 121.855 121.223 -0.342 0.000 2.093 109 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 109 L C 3.074 179.623 176.870 -0.534 0.000 1.085 109 L CA 1.063 55.692 54.840 -0.352 0.000 0.755 109 L CB -0.813 41.187 42.059 -0.098 0.000 0.904 109 L HN 0.224 nan 8.230 nan 0.000 0.435 110 A N 0.402 122.670 122.820 -0.921 0.000 1.933 110 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 110 A C 2.518 179.794 177.584 -0.515 0.000 1.175 110 A CA 1.685 53.051 52.037 -1.119 0.000 0.628 110 A CB -0.517 17.739 19.000 -1.240 0.000 0.814 110 A HN 0.391 nan 8.150 nan 0.000 0.444 111 A N -1.849 120.714 122.820 -0.429 0.000 2.016 111 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 111 A C 1.960 179.279 177.584 -0.442 0.000 1.162 111 A CA 1.219 53.023 52.037 -0.387 0.000 0.662 111 A CB -0.603 18.158 19.000 -0.399 0.000 0.812 111 A HN 0.672 nan 8.150 nan 0.000 0.450 112 H N -2.074 116.782 119.070 -0.357 0.000 2.553 112 H HA 0.203 4.758 4.556 -0.002 0.000 0.276 112 H C -0.405 174.812 175.328 -0.185 0.000 0.979 112 H CA 0.439 56.303 56.048 -0.306 0.000 1.268 112 H CB 0.523 29.951 29.762 -0.557 0.000 1.450 112 H HN 0.239 nan 8.280 nan 0.000 0.527 113 L N 2.848 124.026 121.223 -0.075 0.000 2.825 113 L HA 0.230 4.569 4.340 -0.002 0.000 0.236 113 L C -1.617 175.270 176.870 0.028 0.000 1.301 113 L CA -1.846 52.996 54.840 0.003 0.000 0.977 113 L CB 1.134 43.224 42.059 0.052 0.000 1.300 113 L HN -0.049 nan 8.230 nan 0.000 0.486 114 P HA -0.169 nan 4.420 nan 0.000 0.215 114 P C 1.437 178.777 177.300 0.067 0.000 1.153 114 P CA 1.520 64.632 63.100 0.020 0.000 0.853 114 P CB 0.487 32.181 31.700 -0.010 0.000 0.788 115 A N 0.036 122.888 122.820 0.053 0.000 1.970 115 A HA -0.115 4.203 4.320 -0.002 0.000 0.216 115 A C 2.081 179.706 177.584 0.070 0.000 1.170 115 A CA 1.123 53.191 52.037 0.052 0.000 0.645 115 A CB -0.655 18.366 19.000 0.035 0.000 0.816 115 A HN 0.106 nan 8.150 nan 0.000 0.447 116 E N -0.929 119.327 120.200 0.094 0.000 2.170 116 E HA -0.016 4.333 4.350 -0.002 0.000 0.191 116 E C 0.109 176.788 176.600 0.132 0.000 0.981 116 E CA 0.160 56.621 56.400 0.103 0.000 0.830 116 E CB -0.385 29.384 29.700 0.115 0.000 0.775 116 E HN 0.528 nan 8.360 nan 0.000 0.470 117 F N 4.072 124.028 119.950 0.010 0.000 2.626 117 F HA 0.012 4.538 4.527 -0.001 0.000 0.374 117 F C 0.611 176.435 175.800 0.041 0.000 1.184 117 F CA -0.240 57.767 58.000 0.013 0.000 1.339 117 F CB -0.641 38.339 39.000 -0.033 0.000 1.730 117 F HN -0.217 nan 8.300 nan 0.000 0.650 118 T N 0.387 114.890 114.554 -0.084 0.000 2.816 118 T HA 0.259 4.608 4.350 -0.002 0.000 0.282 118 T C -1.477 173.143 174.700 -0.132 0.000 0.993 118 T CA -1.642 60.424 62.100 -0.057 0.000 0.994 118 T CB 1.157 70.007 68.868 -0.030 0.000 1.025 118 T HN 0.050 nan 8.240 nan 0.000 0.529 119 P HA -0.103 nan 4.420 nan 0.000 0.215 119 P C 1.707 178.946 177.300 -0.101 0.000 1.157 119 P CA 1.743 64.802 63.100 -0.069 0.000 0.874 119 P CB -0.389 31.288 31.700 -0.037 0.000 0.790 120 A N -0.767 122.008 122.820 -0.076 0.000 1.902 120 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 120 A C 2.381 179.923 177.584 -0.070 0.000 1.181 120 A CA 1.891 53.890 52.037 -0.063 0.000 0.623 120 A CB -1.671 17.306 19.000 -0.040 0.000 0.818 120 A HN 0.050 nan 8.150 nan 0.000 0.443 121 V N -0.486 119.373 119.914 -0.093 0.000 2.358 121 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 121 V C 2.412 178.426 176.094 -0.134 0.000 1.047 121 V CA 2.222 64.466 62.300 -0.093 0.000 1.035 121 V CB -1.018 30.755 31.823 -0.084 0.000 0.658 121 V HN 0.851 nan 8.190 nan 0.000 0.452 122 H N 0.082 118.867 119.070 -0.476 0.000 2.353 122 H HA -0.175 4.380 4.556 -0.001 0.000 0.300 122 H C 2.253 177.478 175.328 -0.172 0.000 1.090 122 H CA 1.326 57.047 56.048 -0.544 0.000 1.327 122 H CB 0.144 29.453 29.762 -0.755 0.000 1.383 122 H HN 0.430 nan 8.280 nan 0.000 0.508 123 A N 0.163 122.932 122.820 -0.084 0.000 1.877 123 A HA -0.164 4.154 4.320 -0.002 0.000 0.216 123 A C 2.599 180.192 177.584 0.013 0.000 1.186 123 A CA 1.737 53.728 52.037 -0.076 0.000 0.620 123 A CB -0.763 18.186 19.000 -0.086 0.000 0.822 123 A HN 0.482 nan 8.150 nan 0.000 0.443 124 S N -0.091 115.620 115.700 0.019 0.000 2.356 124 S HA -0.094 4.375 4.470 -0.002 0.000 0.223 124 S C 1.830 176.503 174.600 0.122 0.000 1.032 124 S CA 1.430 59.660 58.200 0.050 0.000 1.005 124 S CB -0.472 62.738 63.200 0.017 0.000 0.867 124 S HN 0.493 nan 8.310 nan 0.000 0.449 125 L N 1.041 122.353 121.223 0.148 0.000 2.083 125 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 125 L C 2.358 179.399 176.870 0.285 0.000 1.083 125 L CA 1.569 56.562 54.840 0.256 0.000 0.752 125 L CB -0.522 41.703 42.059 0.276 0.000 0.899 125 L HN 0.345 nan 8.230 nan 0.000 0.433 126 D N -0.092 120.449 120.400 0.234 0.000 2.117 126 D HA -0.181 4.458 4.640 -0.002 0.000 0.198 126 D C 2.171 178.552 176.300 0.135 0.000 0.982 126 D CA 1.157 55.276 54.000 0.198 0.000 0.828 126 D CB 0.204 41.109 40.800 0.176 0.000 0.967 126 D HN 0.095 nan 8.370 nan 0.000 0.464 127 K N -0.698 119.773 120.400 0.119 0.000 2.097 127 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 127 K C 1.989 178.655 176.600 0.111 0.000 1.050 127 K CA 0.828 57.167 56.287 0.087 0.000 0.938 127 K CB -0.302 32.240 32.500 0.069 0.000 0.718 127 K HN 0.224 nan 8.250 nan 0.000 0.442 128 F N 2.029 121.982 119.950 0.006 0.000 2.102 128 F HA -0.156 4.369 4.527 -0.003 0.000 0.298 128 F C 1.743 177.528 175.800 -0.024 0.000 1.105 128 F CA 1.310 59.299 58.000 -0.019 0.000 1.239 128 F CB -0.346 38.640 39.000 -0.023 0.000 0.991 128 F HN -0.132 nan 8.300 nan 0.000 0.474 129 L N 0.101 121.255 121.223 -0.114 0.000 2.079 129 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 129 L C 2.790 179.558 176.870 -0.170 0.000 1.081 129 L CA 1.145 55.855 54.840 -0.217 0.000 0.752 129 L CB -1.221 40.842 42.059 0.006 0.000 0.896 129 L HN 0.308 nan 8.230 nan 0.000 0.433 130 A N -0.769 122.003 122.820 -0.080 0.000 1.898 130 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 130 A C 2.510 180.016 177.584 -0.130 0.000 1.181 130 A CA 1.951 53.943 52.037 -0.074 0.000 0.620 130 A CB -0.514 18.470 19.000 -0.027 0.000 0.819 130 A HN 0.357 nan 8.150 nan 0.000 0.442 131 S N -0.458 115.155 115.700 -0.144 0.000 2.368 131 S HA -0.114 4.354 4.470 -0.002 0.000 0.225 131 S C 1.883 176.340 174.600 -0.237 0.000 1.030 131 S CA 1.372 59.479 58.200 -0.155 0.000 0.999 131 S CB -0.388 62.752 63.200 -0.100 0.000 0.844 131 S HN 0.334 nan 8.310 nan 0.000 0.459 132 V N 1.640 121.334 119.914 -0.367 0.000 2.358 132 V HA -0.144 3.975 4.120 -0.002 0.000 0.246 132 V C 2.396 178.299 176.094 -0.318 0.000 1.047 132 V CA 1.824 63.896 62.300 -0.380 0.000 1.035 132 V CB -0.849 30.661 31.823 -0.523 0.000 0.658 132 V HN 0.426 nan 8.190 nan 0.000 0.452 133 S N -0.419 115.105 115.700 -0.292 0.000 2.368 133 S HA -0.212 4.257 4.470 -0.002 0.000 0.225 133 S C 2.079 176.384 174.600 -0.491 0.000 1.030 133 S CA 1.932 59.889 58.200 -0.405 0.000 0.999 133 S CB -0.444 62.634 63.200 -0.204 0.000 0.844 133 S HN 0.669 nan 8.310 nan 0.000 0.459 134 T N 2.127 116.498 114.554 -0.305 0.000 2.720 134 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 134 T C 1.925 176.475 174.700 -0.249 0.000 1.037 134 T CA 1.291 63.243 62.100 -0.247 0.000 1.144 134 T CB -0.410 68.362 68.868 -0.160 0.000 0.864 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 V N 1.378 121.150 119.914 -0.238 0.000 2.358 135 V HA -0.064 4.055 4.120 -0.002 0.000 0.246 135 V C 2.379 178.327 176.094 -0.243 0.000 1.047 135 V CA 1.384 63.563 62.300 -0.200 0.000 1.035 135 V CB -0.565 31.156 31.823 -0.170 0.000 0.658 135 V HN 0.459 nan 8.190 nan 0.000 0.452 136 L N -0.580 120.436 121.223 -0.345 0.000 2.465 136 L HA -0.067 4.272 4.340 -0.002 0.000 0.224 136 L C 2.226 178.866 176.870 -0.383 0.000 1.145 136 L CA 1.377 55.998 54.840 -0.364 0.000 0.834 136 L CB -0.376 41.401 42.059 -0.469 0.000 0.944 136 L HN 0.324 nan 8.230 nan 0.000 0.451 137 T N -1.767 112.513 114.554 -0.457 0.000 3.054 137 T HA 0.019 4.368 4.350 -0.002 0.000 0.255 137 T C 1.825 176.404 174.700 -0.201 0.000 1.035 137 T CA 0.736 62.622 62.100 -0.357 0.000 0.941 137 T CB 0.136 68.702 68.868 -0.502 0.000 1.026 137 T HN 0.432 nan 8.240 nan 0.000 0.533 138 S N 1.206 116.794 115.700 -0.187 0.000 2.402 138 S HA 0.021 4.489 4.470 -0.002 0.000 0.229 138 S C 1.265 175.825 174.600 -0.066 0.000 1.021 138 S CA 0.636 58.765 58.200 -0.119 0.000 0.974 138 S CB -0.334 62.798 63.200 -0.113 0.000 0.800 138 S HN 0.442 nan 8.310 nan 0.000 0.484 139 K N 1.142 121.493 120.400 -0.081 0.000 3.129 139 K HA 0.263 4.582 4.320 -0.002 0.000 0.241 139 K C 0.985 177.673 176.600 0.147 0.000 1.239 139 K CA 0.201 56.516 56.287 0.046 0.000 1.239 139 K CB -0.696 31.819 32.500 0.024 0.000 1.347 139 K HN 0.559 nan 8.250 nan 0.000 0.435 140 Y N 2.059 122.394 120.300 0.058 0.000 2.632 140 Y HA -0.030 4.518 4.550 -0.002 0.000 0.301 140 Y C 0.809 176.769 175.900 0.100 0.000 1.172 140 Y CA 0.229 58.375 58.100 0.076 0.000 1.328 140 Y CB -0.752 37.722 38.460 0.022 0.000 1.016 140 Y HN 0.310 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.559 120.500 0.098 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.132 56.100 0.053 0.000 0.921 141 R CB 0.000 30.320 30.300 0.033 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535