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 1y7z_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 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.322 124.564 121.223 0.031 0.000 2.319 2 L HA 0.596 4.935 4.340 -0.002 0.000 0.280 2 L C 1.004 177.889 176.870 0.024 0.000 1.099 2 L CA 0.082 54.946 54.840 0.041 0.000 0.828 2 L CB 1.625 43.727 42.059 0.072 0.000 1.150 2 L HN 1.017 nan 8.230 nan 0.000 0.442 3 S N 2.903 118.613 115.700 0.017 0.000 2.669 3 S HA 0.383 4.852 4.470 -0.002 0.000 0.270 3 S C -1.919 172.684 174.600 0.005 0.000 1.225 3 S CA -1.234 56.971 58.200 0.008 0.000 0.991 3 S CB 1.304 64.506 63.200 0.004 0.000 0.987 3 S HN 0.366 nan 8.310 nan 0.000 0.552 4 P HA -0.100 nan 4.420 nan 0.000 0.215 4 P C 1.676 178.973 177.300 -0.006 0.000 1.157 4 P CA 2.132 65.231 63.100 -0.002 0.000 0.874 4 P CB -0.327 31.372 31.700 -0.002 0.000 0.790 5 A N -0.022 122.795 122.820 -0.005 0.000 1.873 5 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 5 A C 2.100 179.679 177.584 -0.010 0.000 1.193 5 A CA 2.382 54.414 52.037 -0.008 0.000 0.629 5 A CB -1.610 17.386 19.000 -0.007 0.000 0.826 5 A HN 0.114 nan 8.150 nan 0.000 0.447 6 D N -0.382 120.016 120.400 -0.004 0.000 2.106 6 D HA -0.157 4.481 4.640 -0.002 0.000 0.191 6 D C 1.963 178.249 176.300 -0.023 0.000 0.997 6 D CA 1.727 55.727 54.000 -0.001 0.000 0.834 6 D CB -0.306 40.507 40.800 0.021 0.000 0.956 6 D HN 0.488 nan 8.370 nan 0.000 0.448 7 K N -0.084 120.303 120.400 -0.021 0.000 2.063 7 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 7 K C 2.220 178.788 176.600 -0.054 0.000 1.048 7 K CA 1.413 57.673 56.287 -0.045 0.000 0.928 7 K CB -0.249 32.237 32.500 -0.024 0.000 0.713 7 K HN 0.037 nan 8.250 nan 0.000 0.442 8 T N 0.713 115.248 114.554 -0.032 0.000 2.746 8 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 8 T C 1.443 176.128 174.700 -0.025 0.000 1.039 8 T CA 1.586 63.671 62.100 -0.025 0.000 1.142 8 T CB -0.388 68.471 68.868 -0.015 0.000 0.866 8 T HN 0.336 nan 8.240 nan 0.000 0.444 9 N N 0.395 119.080 118.700 -0.026 0.000 2.084 9 N HA -0.093 4.646 4.740 -0.002 0.000 0.190 9 N C 1.856 177.352 175.510 -0.023 0.000 1.030 9 N CA 0.982 54.021 53.050 -0.018 0.000 0.849 9 N CB -0.211 38.267 38.487 -0.016 0.000 1.012 9 N HN 0.116 nan 8.380 nan 0.000 0.423 10 V N 1.755 121.622 119.914 -0.078 0.000 2.358 10 V HA -0.194 3.924 4.120 -0.002 0.000 0.246 10 V C 2.050 178.088 176.094 -0.094 0.000 1.047 10 V CA 1.535 63.735 62.300 -0.166 0.000 1.035 10 V CB -0.347 31.203 31.823 -0.455 0.000 0.658 10 V HN 0.286 nan 8.190 nan 0.000 0.452 11 K N 0.170 120.524 120.400 -0.077 0.000 2.148 11 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 11 K C 2.279 178.908 176.600 0.048 0.000 1.050 11 K CA 1.354 57.634 56.287 -0.012 0.000 0.942 11 K CB -0.321 32.161 32.500 -0.029 0.000 0.724 11 K HN 0.479 nan 8.250 nan 0.000 0.446 12 A N 1.829 124.666 122.820 0.028 0.000 1.841 12 A HA -0.070 4.249 4.320 -0.002 0.000 0.214 12 A C 2.447 180.068 177.584 0.062 0.000 1.195 12 A CA 1.796 53.855 52.037 0.037 0.000 0.611 12 A CB -0.739 18.274 19.000 0.021 0.000 0.835 12 A HN 0.295 nan 8.150 nan 0.000 0.443 13 A N -1.701 121.169 122.820 0.083 0.000 1.902 13 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 13 A C 2.153 179.813 177.584 0.127 0.000 1.181 13 A CA 1.387 53.493 52.037 0.115 0.000 0.623 13 A CB -0.918 18.174 19.000 0.153 0.000 0.818 13 A HN 0.823 nan 8.150 nan 0.000 0.443 14 W N 0.815 122.111 121.300 -0.007 0.000 2.402 14 W HA -0.117 4.542 4.660 -0.001 0.000 0.286 14 W C 2.081 178.604 176.519 0.006 0.000 1.221 14 W CA 1.393 58.737 57.345 -0.001 0.000 1.257 14 W CB -0.414 29.012 29.460 -0.056 0.000 1.120 14 W HN 0.401 nan 8.180 nan 0.000 0.551 15 G N 1.105 109.970 108.800 0.108 0.000 2.446 15 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.217 15 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.217 15 G C 1.582 176.461 174.900 -0.036 0.000 1.168 15 G CA 0.922 46.046 45.100 0.039 0.000 0.771 15 G HN 0.058 nan 8.290 nan 0.000 0.551 16 K N 0.406 120.788 120.400 -0.030 0.000 2.147 16 K HA 0.024 4.343 4.320 -0.002 0.000 0.205 16 K C 2.598 179.151 176.600 -0.079 0.000 1.049 16 K CA 0.531 56.800 56.287 -0.030 0.000 0.936 16 K CB -0.853 31.651 32.500 0.008 0.000 0.722 16 K HN 0.296 nan 8.250 nan 0.000 0.446 17 V N 0.768 120.559 119.914 -0.206 0.000 2.287 17 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 17 V C 1.873 177.776 176.094 -0.319 0.000 1.053 17 V CA 1.927 64.020 62.300 -0.346 0.000 1.027 17 V CB -1.290 30.036 31.823 -0.828 0.000 0.646 17 V HN 0.599 nan 8.190 nan 0.000 0.447 18 G N 0.071 108.692 108.800 -0.298 0.000 2.651 18 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.315 18 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.315 18 G C 1.068 175.819 174.900 -0.249 0.000 1.258 18 G CA 0.748 45.734 45.100 -0.190 0.000 1.002 18 G HN 1.260 nan 8.290 nan 0.000 0.551 19 A N -0.963 121.702 122.820 -0.258 0.000 2.239 19 A HA 0.184 4.503 4.320 -0.002 0.000 0.209 19 A C 1.699 178.951 177.584 -0.552 0.000 1.171 19 A CA 1.895 53.722 52.037 -0.350 0.000 0.768 19 A CB -0.443 18.340 19.000 -0.362 0.000 0.790 19 A HN 0.705 nan 8.150 nan 0.000 0.478 20 H N -1.316 117.453 119.070 -0.502 0.000 2.551 20 H HA 0.274 4.829 4.556 -0.002 0.000 0.271 20 H C 2.306 177.055 175.328 -0.964 0.000 0.984 20 H CA 0.588 56.147 56.048 -0.814 0.000 1.164 20 H CB 0.045 29.027 29.762 -1.299 0.000 1.437 20 H HN 0.545 nan 8.280 nan 0.000 0.550 21 A N 1.292 123.766 122.820 -0.577 0.000 1.896 21 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 21 A C 2.746 180.226 177.584 -0.173 0.000 1.206 21 A CA 2.022 53.833 52.037 -0.376 0.000 0.647 21 A CB -1.303 17.586 19.000 -0.185 0.000 0.828 21 A HN 0.465 nan 8.150 nan 0.000 0.455 22 G N -0.237 108.476 108.800 -0.145 0.000 2.491 22 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 22 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 22 G C 1.513 176.383 174.900 -0.050 0.000 1.180 22 G CA 1.414 46.474 45.100 -0.067 0.000 0.774 22 G HN 0.822 nan 8.290 nan 0.000 0.562 23 E N -0.464 119.676 120.200 -0.100 0.000 2.106 23 E HA -0.147 4.201 4.350 -0.002 0.000 0.192 23 E C 2.119 178.782 176.600 0.106 0.000 0.984 23 E CA 0.756 57.149 56.400 -0.012 0.000 0.806 23 E CB -0.529 29.164 29.700 -0.013 0.000 0.750 23 E HN 0.728 nan 8.360 nan 0.000 0.458 24 Y N 0.383 120.612 120.300 -0.119 0.000 2.314 24 Y HA -0.022 4.527 4.550 -0.002 0.000 0.293 24 Y C 2.641 178.513 175.900 -0.048 0.000 1.129 24 Y CA 0.067 58.082 58.100 -0.142 0.000 1.201 24 Y CB -0.086 38.233 38.460 -0.234 0.000 0.999 24 Y HN 0.243 nan 8.280 nan 0.000 0.541 25 G N 0.283 109.161 108.800 0.131 0.000 2.404 25 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.215 25 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.215 25 G C 1.855 176.786 174.900 0.052 0.000 1.174 25 G CA 0.916 46.072 45.100 0.095 0.000 0.780 25 G HN 0.424 nan 8.290 nan 0.000 0.537 26 A N 0.657 123.507 122.820 0.050 0.000 1.902 26 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 26 A C 2.160 179.758 177.584 0.023 0.000 1.181 26 A CA 2.041 54.102 52.037 0.039 0.000 0.623 26 A CB -0.474 18.546 19.000 0.033 0.000 0.818 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N -0.126 120.101 120.200 0.044 0.000 2.077 27 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 27 E C 2.121 178.719 176.600 -0.003 0.000 0.989 27 E CA 0.989 57.412 56.400 0.038 0.000 0.800 27 E CB -0.257 29.490 29.700 0.079 0.000 0.746 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 A N 1.046 123.861 122.820 -0.008 0.000 1.933 28 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 28 A C 2.181 179.693 177.584 -0.121 0.000 1.175 28 A CA 1.077 53.089 52.037 -0.042 0.000 0.628 28 A CB -0.586 18.409 19.000 -0.008 0.000 0.814 28 A HN 0.301 nan 8.150 nan 0.000 0.444 29 L N -1.137 119.986 121.223 -0.166 0.000 1.994 29 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 29 L C 2.676 179.230 176.870 -0.527 0.000 1.071 29 L CA 1.910 56.489 54.840 -0.436 0.000 0.745 29 L CB -0.564 41.316 42.059 -0.298 0.000 0.892 29 L HN 0.522 nan 8.230 nan 0.000 0.431 30 E N 0.156 120.258 120.200 -0.163 0.000 2.085 30 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 30 E C 2.360 178.961 176.600 0.002 0.000 0.994 30 E CA 1.262 57.673 56.400 0.020 0.000 0.801 30 E CB 0.097 29.840 29.700 0.072 0.000 0.743 30 E HN 0.311 nan 8.360 nan 0.000 0.453 31 R N -0.101 120.377 120.500 -0.037 0.000 2.091 31 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 31 R C 2.516 178.816 176.300 -0.001 0.000 1.136 31 R CA 1.660 57.749 56.100 -0.018 0.000 0.959 31 R CB -0.330 29.953 30.300 -0.028 0.000 0.856 31 R HN 0.340 nan 8.270 nan 0.000 0.437 32 M N 0.045 119.613 119.600 -0.054 0.000 2.132 32 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 32 M C 1.337 177.709 176.300 0.119 0.000 1.065 32 M CA 1.720 57.050 55.300 0.051 0.000 1.122 32 M CB 0.003 32.518 32.600 -0.142 0.000 1.365 32 M HN 0.011 nan 8.290 nan 0.000 0.411 33 F N 0.734 120.735 119.950 0.085 0.000 2.134 33 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 33 F C 2.130 177.955 175.800 0.042 0.000 1.097 33 F CA 1.174 59.208 58.000 0.058 0.000 1.264 33 F CB -1.135 37.869 39.000 0.007 0.000 1.001 33 F HN 0.152 nan 8.300 nan 0.000 0.479 34 L N -1.268 120.063 121.223 0.180 0.000 2.072 34 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 34 L C 2.276 179.124 176.870 -0.037 0.000 1.079 34 L CA 1.311 56.193 54.840 0.068 0.000 0.752 34 L CB -0.706 41.379 42.059 0.043 0.000 0.906 34 L HN 0.052 nan 8.230 nan 0.000 0.436 35 S N -1.008 114.604 115.700 -0.146 0.000 2.458 35 S HA 0.089 4.558 4.470 -0.002 0.000 0.223 35 S C 0.377 174.567 174.600 -0.683 0.000 1.019 35 S CA 0.505 58.410 58.200 -0.493 0.000 0.937 35 S CB 0.114 62.855 63.200 -0.766 0.000 0.788 35 S HN 0.207 nan 8.310 nan 0.000 0.511 36 F N 0.813 120.822 119.950 0.098 0.000 2.660 36 F HA 0.390 4.916 4.527 -0.001 0.000 0.352 36 F C -2.429 173.460 175.800 0.149 0.000 1.257 36 F CA -2.104 55.959 58.000 0.105 0.000 1.200 36 F CB 1.255 40.311 39.000 0.094 0.000 1.473 36 F HN -0.073 nan 8.300 nan 0.000 0.561 37 P HA -0.175 nan 4.420 nan 0.000 0.221 37 P C 1.829 179.250 177.300 0.200 0.000 1.145 37 P CA 1.580 64.796 63.100 0.193 0.000 0.795 37 P CB -0.090 31.675 31.700 0.110 0.000 0.775 38 T N -3.784 110.899 114.554 0.214 0.000 2.962 38 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 38 T C 1.681 176.528 174.700 0.245 0.000 1.088 38 T CA 1.840 64.049 62.100 0.182 0.000 1.127 38 T CB -1.706 67.259 68.868 0.162 0.000 0.883 38 T HN 0.231 nan 8.240 nan 0.000 0.493 39 T N -0.322 114.443 114.554 0.352 0.000 3.035 39 T HA 0.088 4.437 4.350 -0.002 0.000 0.268 39 T C 1.824 176.883 174.700 0.597 0.000 1.109 39 T CA 0.571 62.971 62.100 0.500 0.000 1.119 39 T CB -0.430 68.701 68.868 0.438 0.000 0.900 39 T HN 0.426 nan 8.240 nan 0.000 0.503 40 K N 1.286 121.914 120.400 0.380 0.000 2.283 40 K HA -0.069 4.250 4.320 -0.002 0.000 0.202 40 K C 2.616 179.284 176.600 0.114 0.000 1.048 40 K CA 1.561 57.935 56.287 0.145 0.000 0.948 40 K CB -0.462 32.020 32.500 -0.029 0.000 0.742 40 K HN 0.689 nan 8.250 nan 0.000 0.458 41 T N -1.720 112.860 114.554 0.042 0.000 2.946 41 T HA -0.172 4.177 4.350 -0.002 0.000 0.271 41 T C 1.450 175.971 174.700 -0.297 0.000 1.104 41 T CA 1.007 63.009 62.100 -0.164 0.000 1.114 41 T CB -0.312 68.389 68.868 -0.277 0.000 0.867 41 T HN 0.202 nan 8.240 nan 0.000 0.513 42 Y N -0.173 120.125 120.300 -0.003 0.000 2.482 42 Y HA 0.428 4.977 4.550 -0.001 0.000 0.270 42 Y C 0.471 176.071 175.900 -0.501 0.000 1.152 42 Y CA -0.809 57.133 58.100 -0.263 0.000 1.292 42 Y CB 0.181 38.406 38.460 -0.392 0.000 1.070 42 Y HN 0.251 nan 8.280 nan 0.000 0.528 43 F N 0.301 120.228 119.950 -0.039 0.000 2.761 43 F HA 0.339 4.865 4.527 -0.002 0.000 0.367 43 F C -1.761 173.982 175.800 -0.094 0.000 1.386 43 F CA -2.225 55.619 58.000 -0.260 0.000 1.177 43 F CB 0.547 39.133 39.000 -0.690 0.000 1.092 43 F HN -0.120 nan 8.300 nan 0.000 0.517 44 P HA -0.203 nan 4.420 nan 0.000 0.220 44 P C 1.169 178.602 177.300 0.222 0.000 1.148 44 P CA 1.657 64.846 63.100 0.147 0.000 0.803 44 P CB -0.127 31.617 31.700 0.073 0.000 0.782 45 H N -2.938 116.203 119.070 0.118 0.000 2.539 45 H HA 0.201 4.756 4.556 -0.002 0.000 0.267 45 H C 0.106 175.651 175.328 0.361 0.000 0.982 45 H CA -0.603 55.562 56.048 0.195 0.000 1.146 45 H CB -0.888 28.984 29.762 0.183 0.000 1.382 45 H HN 0.014 nan 8.280 nan 0.000 0.577 46 F N 1.895 121.688 119.950 -0.262 0.000 2.432 46 F HA 0.240 4.766 4.527 -0.002 0.000 0.329 46 F C 0.336 176.059 175.800 -0.128 0.000 1.076 46 F CA -1.854 56.009 58.000 -0.228 0.000 1.018 46 F CB 1.387 40.241 39.000 -0.243 0.000 1.201 46 F HN -0.010 nan 8.300 nan 0.000 0.489 47 D N 2.600 123.004 120.400 0.008 0.000 2.365 47 D HA 0.208 4.847 4.640 -0.002 0.000 0.237 47 D C 0.140 176.440 176.300 -0.000 0.000 1.190 47 D CA 0.136 54.127 54.000 -0.015 0.000 0.867 47 D CB 0.347 41.117 40.800 -0.051 0.000 1.050 47 D HN 0.472 nan 8.370 nan 0.000 0.491 48 L N 2.768 123.979 121.223 -0.019 0.000 2.685 48 L HA 0.131 4.470 4.340 -0.002 0.000 0.233 48 L C 0.920 177.797 176.870 0.011 0.000 1.173 48 L CA -0.379 54.431 54.840 -0.050 0.000 0.961 48 L CB -0.496 41.413 42.059 -0.249 0.000 1.217 48 L HN 0.324 nan 8.230 nan 0.000 0.478 49 S N -1.943 113.769 115.700 0.020 0.000 2.585 49 S HA 0.026 4.495 4.470 -0.002 0.000 0.273 49 S C 0.079 174.726 174.600 0.078 0.000 1.339 49 S CA -0.498 57.734 58.200 0.054 0.000 1.028 49 S CB 0.486 63.712 63.200 0.043 0.000 0.906 49 S HN 0.352 nan 8.310 nan 0.000 0.528 50 H N 1.026 120.114 119.070 0.029 0.000 3.187 50 H HA 0.356 4.911 4.556 -0.002 0.000 0.286 50 H C 1.559 176.903 175.328 0.027 0.000 0.944 50 H CA 1.588 57.657 56.048 0.035 0.000 1.429 50 H CB -0.573 29.206 29.762 0.027 0.000 1.483 50 H HN 1.226 nan 8.280 nan 0.000 0.555 51 G N 3.372 111.951 108.800 -0.368 0.000 2.136 51 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.242 51 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.242 51 G C 0.379 175.222 174.900 -0.094 0.000 0.989 51 G CA 0.319 45.274 45.100 -0.242 0.000 0.682 51 G HN 0.905 nan 8.290 nan 0.000 0.522 52 S N -0.016 115.646 115.700 -0.065 0.000 2.537 52 S HA 0.542 5.011 4.470 -0.002 0.000 0.286 52 S C 1.846 176.411 174.600 -0.059 0.000 1.299 52 S CA 0.730 58.901 58.200 -0.048 0.000 1.067 52 S CB 1.024 64.205 63.200 -0.032 0.000 0.864 52 S HN 1.675 nan 8.310 nan 0.000 0.494 53 A N 4.273 127.050 122.820 -0.071 0.000 2.014 53 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 53 A C 2.151 179.673 177.584 -0.103 0.000 1.163 53 A CA 1.325 53.320 52.037 -0.070 0.000 0.652 53 A CB -0.604 18.358 19.000 -0.063 0.000 0.808 53 A HN 0.938 nan 8.150 nan 0.000 0.449 54 Q N -0.558 119.125 119.800 -0.196 0.000 2.079 54 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 54 Q C 2.041 177.911 176.000 -0.217 0.000 0.974 54 Q CA 1.706 57.259 55.803 -0.416 0.000 0.840 54 Q CB -0.164 28.056 28.738 -0.864 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.430 55 V N 0.968 120.860 119.914 -0.037 0.000 2.358 55 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 55 V C 2.132 178.304 176.094 0.131 0.000 1.047 55 V CA 1.416 63.820 62.300 0.172 0.000 1.035 55 V CB -0.429 31.500 31.823 0.176 0.000 0.658 55 V HN 0.241 nan 8.190 nan 0.000 0.452 56 K N 0.793 121.219 120.400 0.043 0.000 2.032 56 K HA -0.130 4.189 4.320 -0.002 0.000 0.209 56 K C 2.287 178.915 176.600 0.048 0.000 1.048 56 K CA 1.712 58.015 56.287 0.027 0.000 0.927 56 K CB -1.121 31.374 32.500 -0.008 0.000 0.712 56 K HN 0.530 nan 8.250 nan 0.000 0.441 57 G N 0.292 109.120 108.800 0.046 0.000 2.418 57 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.217 57 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.217 57 G C 1.555 176.541 174.900 0.142 0.000 1.158 57 G CA 1.292 46.431 45.100 0.066 0.000 0.771 57 G HN 0.396 nan 8.290 nan 0.000 0.545 58 H N 0.596 119.747 119.070 0.135 0.000 2.363 58 H HA 0.056 4.611 4.556 -0.002 0.000 0.301 58 H C 2.735 178.165 175.328 0.170 0.000 1.074 58 H CA 1.699 57.891 56.048 0.240 0.000 1.354 58 H CB -0.554 29.488 29.762 0.465 0.000 1.397 58 H HN 0.227 nan 8.280 nan 0.000 0.516 59 G N 0.553 109.405 108.800 0.087 0.000 2.442 59 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.219 59 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.219 59 G C 1.723 176.623 174.900 -0.000 0.000 1.141 59 G CA 0.861 45.973 45.100 0.021 0.000 0.763 59 G HN 0.394 nan 8.290 nan 0.000 0.554 60 K N 0.580 120.986 120.400 0.010 0.000 2.057 60 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 60 K C 2.535 179.144 176.600 0.015 0.000 1.050 60 K CA 1.136 57.432 56.287 0.015 0.000 0.935 60 K CB -0.164 32.345 32.500 0.016 0.000 0.715 60 K HN 0.219 nan 8.250 nan 0.000 0.439 61 K N 0.348 120.740 120.400 -0.013 0.000 2.057 61 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 61 K C 2.110 178.695 176.600 -0.025 0.000 1.049 61 K CA 1.433 57.714 56.287 -0.010 0.000 0.931 61 K CB -0.221 32.280 32.500 0.001 0.000 0.714 61 K HN 0.009 nan 8.250 nan 0.000 0.440 62 V N 1.681 121.531 119.914 -0.107 0.000 2.295 62 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 62 V C 2.501 178.631 176.094 0.061 0.000 1.049 62 V CA 2.015 64.290 62.300 -0.041 0.000 1.024 62 V CB -0.766 31.005 31.823 -0.085 0.000 0.648 62 V HN 0.353 nan 8.190 nan 0.000 0.447 63 A N -0.088 122.794 122.820 0.103 0.000 1.902 63 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 63 A C 1.978 179.702 177.584 0.234 0.000 1.181 63 A CA 2.066 54.247 52.037 0.240 0.000 0.623 63 A CB -0.668 18.452 19.000 0.201 0.000 0.818 63 A HN 0.527 nan 8.150 nan 0.000 0.443 64 D N 0.019 120.501 120.400 0.137 0.000 2.149 64 D HA -0.056 4.583 4.640 -0.002 0.000 0.198 64 D C 2.184 178.541 176.300 0.093 0.000 0.990 64 D CA 1.507 55.578 54.000 0.118 0.000 0.839 64 D CB -0.352 40.496 40.800 0.081 0.000 0.948 64 D HN 0.436 nan 8.370 nan 0.000 0.460 65 A N 0.309 123.170 122.820 0.069 0.000 1.898 65 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 65 A C 2.353 179.933 177.584 -0.006 0.000 1.181 65 A CA 0.720 52.782 52.037 0.041 0.000 0.620 65 A CB -0.629 18.398 19.000 0.045 0.000 0.819 65 A HN 0.197 nan 8.150 nan 0.000 0.442 66 L N -0.760 120.441 121.223 -0.037 0.000 2.056 66 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 66 L C 2.754 179.399 176.870 -0.373 0.000 1.078 66 L CA 1.741 56.453 54.840 -0.215 0.000 0.749 66 L CB -0.961 40.923 42.059 -0.292 0.000 0.901 66 L HN 0.328 nan 8.230 nan 0.000 0.433 67 T N -0.676 113.773 114.554 -0.176 0.000 2.759 67 T HA -0.205 4.144 4.350 -0.002 0.000 0.269 67 T C 1.665 176.344 174.700 -0.034 0.000 1.042 67 T CA 1.803 63.874 62.100 -0.048 0.000 1.140 67 T CB -0.332 68.736 68.868 0.333 0.000 0.864 67 T HN 0.291 nan 8.240 nan 0.000 0.455 68 N N 1.066 119.781 118.700 0.025 0.000 2.188 68 N HA 0.012 4.751 4.740 -0.002 0.000 0.184 68 N C 1.852 177.431 175.510 0.115 0.000 1.018 68 N CA 1.172 54.280 53.050 0.097 0.000 0.858 68 N CB -0.312 38.243 38.487 0.112 0.000 0.989 68 N HN 0.353 nan 8.380 nan 0.000 0.426 69 A N -0.296 122.552 122.820 0.047 0.000 1.968 69 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 69 A C 2.275 179.926 177.584 0.112 0.000 1.169 69 A CA 1.180 53.275 52.037 0.097 0.000 0.638 69 A CB -0.627 18.407 19.000 0.056 0.000 0.812 69 A HN 0.169 nan 8.150 nan 0.000 0.446 70 V N -0.080 119.815 119.914 -0.032 0.000 2.358 70 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 70 V C 3.009 179.035 176.094 -0.114 0.000 1.047 70 V CA 1.792 63.986 62.300 -0.176 0.000 1.035 70 V CB -1.204 30.367 31.823 -0.420 0.000 0.658 70 V HN 0.581 nan 8.190 nan 0.000 0.452 71 A N -1.299 121.451 122.820 -0.116 0.000 2.019 71 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 71 A C 1.644 178.978 177.584 -0.417 0.000 1.164 71 A CA 1.419 53.313 52.037 -0.238 0.000 0.644 71 A CB -0.467 18.386 19.000 -0.245 0.000 0.805 71 A HN 0.709 nan 8.150 nan 0.000 0.449 72 H N -1.444 117.627 119.070 0.002 0.000 2.505 72 H HA 0.211 4.765 4.556 -0.002 0.000 0.260 72 H C 1.246 176.586 175.328 0.019 0.000 1.168 72 H CA 0.035 56.089 56.048 0.010 0.000 0.945 72 H CB 0.274 30.042 29.762 0.010 0.000 1.800 72 H HN 0.206 nan 8.280 nan 0.000 0.586 73 V N 0.705 120.659 119.914 0.068 0.000 2.546 73 V HA -0.216 3.903 4.120 -0.002 0.000 0.254 73 V C 1.209 177.347 176.094 0.072 0.000 1.076 73 V CA 2.051 64.397 62.300 0.076 0.000 1.087 73 V CB 0.055 31.887 31.823 0.015 0.000 0.674 73 V HN 0.458 nan 8.190 nan 0.000 0.470 74 D N -0.822 119.615 120.400 0.062 0.000 2.328 74 D HA 0.067 4.706 4.640 -0.002 0.000 0.221 74 D C 0.344 176.678 176.300 0.056 0.000 1.072 74 D CA 0.508 54.538 54.000 0.050 0.000 0.850 74 D CB 0.480 41.302 40.800 0.037 0.000 0.922 74 D HN 0.536 nan 8.370 nan 0.000 0.516 75 D N -0.165 120.281 120.400 0.076 0.000 3.118 75 D HA 0.116 4.755 4.640 -0.002 0.000 0.352 75 D C 1.420 177.743 176.300 0.038 0.000 1.498 75 D CA -0.076 53.955 54.000 0.051 0.000 0.759 75 D CB 0.097 40.930 40.800 0.055 0.000 1.251 75 D HN -0.190 nan 8.370 nan 0.000 0.504 76 M N -0.037 119.588 119.600 0.042 0.000 2.108 76 M HA -0.019 4.460 4.480 -0.002 0.000 0.261 76 M C -0.828 175.461 176.300 -0.018 0.000 1.066 76 M CA 1.702 57.014 55.300 0.020 0.000 1.107 76 M CB -1.145 31.463 32.600 0.014 0.000 1.356 76 M HN 0.102 nan 8.290 nan 0.000 0.406 77 P HA -0.129 nan 4.420 nan 0.000 0.216 77 P C 0.832 178.114 177.300 -0.031 0.000 1.150 77 P CA 1.247 64.328 63.100 -0.032 0.000 0.843 77 P CB -0.168 31.515 31.700 -0.027 0.000 0.787 78 N N -0.739 117.942 118.700 -0.032 0.000 2.220 78 N HA -0.025 4.714 4.740 -0.002 0.000 0.182 78 N C 1.773 177.240 175.510 -0.072 0.000 1.023 78 N CA 1.308 54.331 53.050 -0.045 0.000 0.856 78 N CB -0.921 37.540 38.487 -0.044 0.000 0.997 78 N HN 0.018 nan 8.380 nan 0.000 0.429 79 A N 1.147 123.909 122.820 -0.096 0.000 1.978 79 A HA -0.041 4.278 4.320 -0.002 0.000 0.220 79 A C 2.005 179.552 177.584 -0.062 0.000 1.170 79 A CA 1.063 53.016 52.037 -0.140 0.000 0.636 79 A CB -0.473 18.455 19.000 -0.120 0.000 0.810 79 A HN 0.233 nan 8.150 nan 0.000 0.448 80 L N -1.325 119.876 121.223 -0.037 0.000 2.640 80 L HA 0.102 4.441 4.340 -0.002 0.000 0.230 80 L C 2.222 179.088 176.870 -0.008 0.000 1.123 80 L CA 0.177 55.005 54.840 -0.020 0.000 0.900 80 L CB -0.011 42.026 42.059 -0.035 0.000 1.146 80 L HN 0.303 nan 8.230 nan 0.000 0.484 81 S N 1.091 116.784 115.700 -0.013 0.000 2.390 81 S HA -0.360 4.109 4.470 -0.002 0.000 0.234 81 S C 2.220 176.834 174.600 0.024 0.000 1.063 81 S CA 2.156 60.356 58.200 0.001 0.000 1.108 81 S CB -0.046 63.152 63.200 -0.003 0.000 0.975 81 S HN 0.586 nan 8.310 nan 0.000 0.442 82 A N 0.320 123.157 122.820 0.029 0.000 1.908 82 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 82 A C 2.078 179.707 177.584 0.075 0.000 1.181 82 A CA 1.579 53.644 52.037 0.046 0.000 0.627 82 A CB -0.655 18.369 19.000 0.040 0.000 0.818 82 A HN 0.473 nan 8.150 nan 0.000 0.445 83 L N -0.635 120.643 121.223 0.091 0.000 2.156 83 L HA 0.000 4.339 4.340 -0.002 0.000 0.208 83 L C 2.663 179.670 176.870 0.229 0.000 1.095 83 L CA 2.012 56.960 54.840 0.179 0.000 0.770 83 L CB -0.603 41.544 42.059 0.147 0.000 0.914 83 L HN 0.377 nan 8.230 nan 0.000 0.439 84 S N -1.069 114.690 115.700 0.099 0.000 2.383 84 S HA -0.162 4.307 4.470 -0.002 0.000 0.227 84 S C 1.688 176.303 174.600 0.024 0.000 1.026 84 S CA 1.309 59.542 58.200 0.055 0.000 0.981 84 S CB -0.189 63.010 63.200 -0.001 0.000 0.818 84 S HN 0.482 nan 8.310 nan 0.000 0.472 85 D N 1.001 121.413 120.400 0.020 0.000 2.097 85 D HA -0.064 4.575 4.640 -0.002 0.000 0.197 85 D C 1.975 178.249 176.300 -0.042 0.000 0.984 85 D CA 0.922 54.915 54.000 -0.011 0.000 0.826 85 D CB -0.494 40.379 40.800 0.121 0.000 0.973 85 D HN 0.356 nan 8.370 nan 0.000 0.460 86 L N 0.584 121.825 121.223 0.030 0.000 2.012 86 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 86 L C 2.122 178.926 176.870 -0.110 0.000 1.073 86 L CA 1.941 56.768 54.840 -0.022 0.000 0.748 86 L CB -0.451 41.599 42.059 -0.015 0.000 0.891 86 L HN 0.044 nan 8.230 nan 0.000 0.431 87 H N -0.848 118.214 119.070 -0.014 0.000 2.357 87 H HA 0.047 4.603 4.556 -0.001 0.000 0.301 87 H C 2.169 177.356 175.328 -0.234 0.000 1.082 87 H CA 1.436 57.503 56.048 0.032 0.000 1.342 87 H CB -0.333 29.583 29.762 0.256 0.000 1.389 87 H HN 0.512 nan 8.280 nan 0.000 0.511 88 A N 0.063 122.688 122.820 -0.324 0.000 1.898 88 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 88 A C 1.557 178.735 177.584 -0.677 0.000 1.181 88 A CA 1.819 53.347 52.037 -0.848 0.000 0.620 88 A CB -0.469 18.086 19.000 -0.741 0.000 0.819 88 A HN 0.575 nan 8.150 nan 0.000 0.442 89 H N -2.247 116.712 119.070 -0.186 0.000 2.557 89 H HA 0.195 4.750 4.556 -0.002 0.000 0.281 89 H C 2.017 177.275 175.328 -0.116 0.000 0.990 89 H CA 0.996 56.963 56.048 -0.135 0.000 1.278 89 H CB 0.438 30.153 29.762 -0.080 0.000 1.451 89 H HN 0.428 nan 8.280 nan 0.000 0.516 90 K N 0.946 121.331 120.400 -0.025 0.000 2.274 90 K HA 0.083 4.402 4.320 -0.002 0.000 0.219 90 K C 1.752 178.301 176.600 -0.084 0.000 1.058 90 K CA 0.206 56.464 56.287 -0.047 0.000 0.920 90 K CB 0.172 32.644 32.500 -0.047 0.000 1.124 90 K HN 0.075 nan 8.250 nan 0.000 0.464 91 L N 0.984 122.130 121.223 -0.127 0.000 2.046 91 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 91 L C 0.731 177.580 176.870 -0.035 0.000 1.077 91 L CA 1.034 55.804 54.840 -0.117 0.000 0.747 91 L CB -0.500 41.421 42.059 -0.230 0.000 0.896 91 L HN 0.315 nan 8.230 nan 0.000 0.432 92 R N -0.431 120.026 120.500 -0.071 0.000 3.333 92 R HA -0.140 4.199 4.340 -0.002 0.000 0.256 92 R C -0.612 175.786 176.300 0.163 0.000 1.010 92 R CA -0.137 55.925 56.100 -0.064 0.000 0.680 92 R CB -1.913 28.348 30.300 -0.066 0.000 1.102 92 R HN 0.098 nan 8.270 nan 0.000 0.440 93 V N 1.091 121.126 119.914 0.201 0.000 2.585 93 V HA -0.033 4.086 4.120 -0.002 0.000 0.296 93 V C 1.238 177.515 176.094 0.305 0.000 1.035 93 V CA 0.045 62.331 62.300 -0.025 0.000 1.084 93 V CB 1.020 32.681 31.823 -0.270 0.000 0.953 93 V HN 0.237 nan 8.190 nan 0.000 0.483 94 D N 6.440 126.976 120.400 0.227 0.000 2.455 94 D HA 0.045 4.684 4.640 -0.002 0.000 0.241 94 D C -1.547 174.876 176.300 0.206 0.000 1.138 94 D CA -1.243 52.913 54.000 0.261 0.000 0.877 94 D CB 1.891 42.835 40.800 0.240 0.000 1.187 94 D HN 0.259 nan 8.370 nan 0.000 0.451 95 P HA -0.185 nan 4.420 nan 0.000 0.217 95 P C 1.523 178.904 177.300 0.135 0.000 1.148 95 P CA 1.053 64.170 63.100 0.028 0.000 0.828 95 P CB 0.023 31.611 31.700 -0.187 0.000 0.783 96 V N -2.546 117.413 119.914 0.075 0.000 2.594 96 V HA -0.234 3.885 4.120 -0.002 0.000 0.253 96 V C 1.474 177.574 176.094 0.011 0.000 1.069 96 V CA 2.100 64.420 62.300 0.034 0.000 1.082 96 V CB -1.901 29.933 31.823 0.020 0.000 0.680 96 V HN 0.034 nan 8.190 nan 0.000 0.469 97 N N 0.317 119.020 118.700 0.006 0.000 2.459 97 N HA 0.078 4.817 4.740 -0.002 0.000 0.181 97 N C 1.343 176.718 175.510 -0.226 0.000 1.046 97 N CA 1.371 54.340 53.050 -0.135 0.000 0.904 97 N CB -0.461 37.904 38.487 -0.203 0.000 0.964 97 N HN 0.583 nan 8.380 nan 0.000 0.444 98 F N 1.381 121.252 119.950 -0.133 0.000 2.186 98 F HA -0.106 4.421 4.527 -0.001 0.000 0.299 98 F C 2.242 177.972 175.800 -0.116 0.000 1.090 98 F CA 0.879 58.799 58.000 -0.134 0.000 1.307 98 F CB -0.144 38.753 39.000 -0.171 0.000 1.019 98 F HN 0.066 nan 8.300 nan 0.000 0.489 99 K N 0.847 121.271 120.400 0.040 0.000 2.148 99 K HA -0.115 4.204 4.320 -0.002 0.000 0.204 99 K C 1.624 178.172 176.600 -0.087 0.000 1.050 99 K CA 1.577 57.852 56.287 -0.020 0.000 0.942 99 K CB -0.700 31.778 32.500 -0.037 0.000 0.724 99 K HN 0.297 nan 8.250 nan 0.000 0.446 100 L N 0.200 121.299 121.223 -0.207 0.000 2.072 100 L HA -0.056 4.283 4.340 -0.002 0.000 0.205 100 L C 2.466 179.249 176.870 -0.146 0.000 1.079 100 L CA 0.557 55.154 54.840 -0.405 0.000 0.752 100 L CB -0.503 41.190 42.059 -0.610 0.000 0.906 100 L HN 0.212 nan 8.230 nan 0.000 0.436 101 L N -0.633 120.524 121.223 -0.110 0.000 2.044 101 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 101 L C 2.611 179.483 176.870 0.003 0.000 1.075 101 L CA 1.607 56.410 54.840 -0.061 0.000 0.747 101 L CB -0.471 41.520 42.059 -0.115 0.000 0.903 101 L HN 0.042 nan 8.230 nan 0.000 0.435 102 S N -0.923 114.790 115.700 0.021 0.000 2.368 102 S HA -0.353 4.116 4.470 -0.002 0.000 0.226 102 S C 1.966 176.626 174.600 0.099 0.000 1.044 102 S CA 1.796 60.035 58.200 0.065 0.000 1.062 102 S CB -0.725 62.515 63.200 0.067 0.000 0.931 102 S HN 0.790 nan 8.310 nan 0.000 0.440 103 H N 0.437 119.522 119.070 0.026 0.000 2.319 103 H HA -0.114 4.441 4.556 -0.002 0.000 0.297 103 H C 2.145 177.521 175.328 0.080 0.000 1.097 103 H CA 1.987 58.075 56.048 0.066 0.000 1.285 103 H CB -0.757 29.044 29.762 0.066 0.000 1.368 103 H HN 0.410 nan 8.280 nan 0.000 0.495 104 C N -0.022 119.267 119.300 -0.019 0.000 2.432 104 C HA -0.034 4.425 4.460 -0.002 0.000 0.280 104 C C 2.739 177.673 174.990 -0.094 0.000 1.353 104 C CA 0.371 59.342 59.018 -0.078 0.000 1.766 104 C CB -1.111 26.654 27.740 0.041 0.000 1.924 104 C HN 0.533 nan 8.230 nan 0.000 0.509 105 L N 0.374 121.578 121.223 -0.032 0.000 2.056 105 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 105 L C 2.346 179.205 176.870 -0.018 0.000 1.078 105 L CA 1.619 56.472 54.840 0.021 0.000 0.749 105 L CB -1.085 41.032 42.059 0.096 0.000 0.901 105 L HN 0.311 nan 8.230 nan 0.000 0.433 106 L N -1.875 119.324 121.223 -0.039 0.000 2.046 106 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 106 L C 2.427 179.092 176.870 -0.340 0.000 1.077 106 L CA 0.777 55.566 54.840 -0.084 0.000 0.747 106 L CB -0.427 41.652 42.059 0.033 0.000 0.896 106 L HN 0.077 nan 8.230 nan 0.000 0.432 107 V N -0.510 119.198 119.914 -0.343 0.000 2.343 107 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 107 V C 2.546 178.436 176.094 -0.340 0.000 1.051 107 V CA 2.303 64.384 62.300 -0.366 0.000 1.036 107 V CB -0.636 30.988 31.823 -0.332 0.000 0.654 107 V HN 0.486 nan 8.190 nan 0.000 0.451 108 T N 0.521 114.926 114.554 -0.247 0.000 2.708 108 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 108 T C 1.888 176.429 174.700 -0.265 0.000 1.037 108 T CA 1.620 63.604 62.100 -0.193 0.000 1.146 108 T CB -0.311 68.493 68.868 -0.107 0.000 0.865 108 T HN 0.292 nan 8.240 nan 0.000 0.435 109 L N 0.800 121.842 121.223 -0.301 0.000 2.046 109 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 109 L C 3.113 179.683 176.870 -0.500 0.000 1.077 109 L CA 1.231 55.884 54.840 -0.311 0.000 0.747 109 L CB -0.801 41.191 42.059 -0.112 0.000 0.896 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N 0.306 122.571 122.820 -0.924 0.000 1.892 110 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 110 A C 2.486 179.763 177.584 -0.510 0.000 1.188 110 A CA 2.046 53.419 52.037 -1.108 0.000 0.631 110 A CB -0.820 17.468 19.000 -1.186 0.000 0.822 110 A HN 0.423 nan 8.150 nan 0.000 0.447 111 A N -2.277 120.273 122.820 -0.449 0.000 2.067 111 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 111 A C 1.924 179.191 177.584 -0.528 0.000 1.158 111 A CA 1.498 53.278 52.037 -0.428 0.000 0.661 111 A CB -0.598 18.132 19.000 -0.450 0.000 0.801 111 A HN 0.714 nan 8.150 nan 0.000 0.452 112 H N -1.809 117.031 119.070 -0.383 0.000 2.855 112 H HA 0.316 4.871 4.556 -0.002 0.000 0.259 112 H C -0.057 175.141 175.328 -0.217 0.000 0.972 112 H CA 0.270 56.100 56.048 -0.363 0.000 1.213 112 H CB 0.467 29.795 29.762 -0.723 0.000 1.451 112 H HN 0.301 nan 8.280 nan 0.000 0.484 113 L N 3.353 124.537 121.223 -0.066 0.000 2.784 113 L HA 0.205 4.544 4.340 -0.002 0.000 0.241 113 L C -1.691 175.204 176.870 0.042 0.000 1.352 113 L CA -1.319 53.526 54.840 0.008 0.000 0.911 113 L CB 1.227 43.321 42.059 0.058 0.000 1.227 113 L HN -0.047 nan 8.230 nan 0.000 0.501 114 P HA -0.210 nan 4.420 nan 0.000 0.215 114 P C 1.453 178.795 177.300 0.070 0.000 1.153 114 P CA 1.509 64.628 63.100 0.031 0.000 0.853 114 P CB 0.513 32.207 31.700 -0.010 0.000 0.788 115 A N 0.708 123.557 122.820 0.049 0.000 1.969 115 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 115 A C 2.086 179.707 177.584 0.061 0.000 1.169 115 A CA 1.362 53.427 52.037 0.046 0.000 0.635 115 A CB -0.750 18.267 19.000 0.028 0.000 0.810 115 A HN 0.222 nan 8.150 nan 0.000 0.445 116 E N -1.171 119.080 120.200 0.085 0.000 2.250 116 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 116 E C 0.293 176.966 176.600 0.121 0.000 0.986 116 E CA -0.021 56.433 56.400 0.090 0.000 0.849 116 E CB -0.478 29.275 29.700 0.089 0.000 0.797 116 E HN 0.509 nan 8.360 nan 0.000 0.482 117 F N 4.509 124.462 119.950 0.004 0.000 2.625 117 F HA 0.014 4.540 4.527 -0.001 0.000 0.373 117 F C 0.608 176.427 175.800 0.032 0.000 1.158 117 F CA -0.175 57.829 58.000 0.006 0.000 1.354 117 F CB -0.654 38.325 39.000 -0.036 0.000 1.692 117 F HN -0.191 nan 8.300 nan 0.000 0.634 118 T N -0.125 114.356 114.554 -0.121 0.000 2.788 118 T HA 0.241 4.590 4.350 -0.002 0.000 0.287 118 T C -1.482 173.104 174.700 -0.190 0.000 1.007 118 T CA -1.628 60.413 62.100 -0.099 0.000 1.005 118 T CB 1.319 70.157 68.868 -0.049 0.000 1.012 118 T HN 0.043 nan 8.240 nan 0.000 0.530 119 P HA -0.084 nan 4.420 nan 0.000 0.216 119 P C 1.668 178.896 177.300 -0.119 0.000 1.153 119 P CA 1.723 64.766 63.100 -0.096 0.000 0.858 119 P CB -0.318 31.348 31.700 -0.056 0.000 0.789 120 A N -0.883 121.882 122.820 -0.092 0.000 1.902 120 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 120 A C 2.349 179.887 177.584 -0.077 0.000 1.181 120 A CA 1.784 53.778 52.037 -0.072 0.000 0.623 120 A CB -1.616 17.355 19.000 -0.048 0.000 0.818 120 A HN 0.038 nan 8.150 nan 0.000 0.443 121 V N -0.567 119.282 119.914 -0.108 0.000 2.379 121 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 121 V C 2.398 178.407 176.094 -0.142 0.000 1.044 121 V CA 2.163 64.401 62.300 -0.103 0.000 1.036 121 V CB -1.013 30.753 31.823 -0.094 0.000 0.664 121 V HN 0.860 nan 8.190 nan 0.000 0.453 122 H N 0.333 119.101 119.070 -0.503 0.000 2.319 122 H HA -0.224 4.331 4.556 -0.001 0.000 0.297 122 H C 2.239 177.473 175.328 -0.157 0.000 1.097 122 H CA 1.625 57.322 56.048 -0.585 0.000 1.285 122 H CB 0.075 29.414 29.762 -0.705 0.000 1.368 122 H HN 0.418 nan 8.280 nan 0.000 0.495 123 A N 0.064 122.860 122.820 -0.040 0.000 1.902 123 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 123 A C 2.603 180.207 177.584 0.033 0.000 1.181 123 A CA 1.779 53.786 52.037 -0.049 0.000 0.623 123 A CB -0.764 18.181 19.000 -0.091 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.194 115.525 115.700 0.031 0.000 2.368 124 S HA -0.059 4.410 4.470 -0.002 0.000 0.224 124 S C 1.830 176.510 174.600 0.134 0.000 1.029 124 S CA 1.322 59.557 58.200 0.059 0.000 0.988 124 S CB -0.423 62.790 63.200 0.022 0.000 0.838 124 S HN 0.496 nan 8.310 nan 0.000 0.462 125 L N 0.996 122.318 121.223 0.164 0.000 2.083 125 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 125 L C 2.346 179.399 176.870 0.305 0.000 1.083 125 L CA 1.394 56.399 54.840 0.274 0.000 0.752 125 L CB -0.495 41.744 42.059 0.299 0.000 0.899 125 L HN 0.288 nan 8.230 nan 0.000 0.433 126 D N 0.080 120.632 120.400 0.253 0.000 2.097 126 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 126 D C 2.156 178.543 176.300 0.145 0.000 0.984 126 D CA 1.272 55.399 54.000 0.212 0.000 0.826 126 D CB 0.201 41.133 40.800 0.221 0.000 0.973 126 D HN 0.086 nan 8.370 nan 0.000 0.460 127 K N -0.700 119.776 120.400 0.127 0.000 2.097 127 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 127 K C 2.028 178.699 176.600 0.119 0.000 1.049 127 K CA 0.897 57.240 56.287 0.093 0.000 0.933 127 K CB -0.330 32.214 32.500 0.074 0.000 0.717 127 K HN 0.179 nan 8.250 nan 0.000 0.442 128 F N 2.013 121.974 119.950 0.019 0.000 2.046 128 F HA -0.193 4.332 4.527 -0.003 0.000 0.297 128 F C 1.743 177.539 175.800 -0.007 0.000 1.123 128 F CA 1.471 59.471 58.000 0.000 0.000 1.199 128 F CB -0.408 38.594 39.000 0.004 0.000 0.972 128 F HN -0.131 nan 8.300 nan 0.000 0.474 129 L N 0.045 121.203 121.223 -0.108 0.000 2.131 129 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 129 L C 2.765 179.534 176.870 -0.168 0.000 1.092 129 L CA 1.093 55.806 54.840 -0.212 0.000 0.759 129 L CB -1.267 40.793 42.059 0.002 0.000 0.903 129 L HN 0.304 nan 8.230 nan 0.000 0.435 130 A N -0.694 122.076 122.820 -0.082 0.000 1.933 130 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 130 A C 2.519 180.022 177.584 -0.135 0.000 1.175 130 A CA 2.024 54.013 52.037 -0.079 0.000 0.628 130 A CB -0.480 18.500 19.000 -0.033 0.000 0.814 130 A HN 0.365 nan 8.150 nan 0.000 0.444 131 S N -0.553 115.054 115.700 -0.156 0.000 2.371 131 S HA -0.088 4.381 4.470 -0.002 0.000 0.224 131 S C 1.898 176.353 174.600 -0.241 0.000 1.029 131 S CA 1.229 59.330 58.200 -0.164 0.000 0.978 131 S CB -0.363 62.769 63.200 -0.114 0.000 0.833 131 S HN 0.334 nan 8.310 nan 0.000 0.466 132 V N 1.819 121.512 119.914 -0.369 0.000 2.295 132 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 132 V C 2.438 178.363 176.094 -0.281 0.000 1.049 132 V CA 1.955 64.034 62.300 -0.368 0.000 1.024 132 V CB -0.955 30.566 31.823 -0.504 0.000 0.648 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 S N -0.393 115.157 115.700 -0.251 0.000 2.370 133 S HA -0.232 4.237 4.470 -0.002 0.000 0.226 133 S C 2.065 176.396 174.600 -0.448 0.000 1.033 133 S CA 2.041 60.055 58.200 -0.309 0.000 1.011 133 S CB -0.481 62.630 63.200 -0.149 0.000 0.852 133 S HN 0.694 nan 8.310 nan 0.000 0.457 134 T N 1.929 116.297 114.554 -0.310 0.000 2.746 134 T HA -0.054 4.295 4.350 -0.002 0.000 0.267 134 T C 1.928 176.469 174.700 -0.265 0.000 1.039 134 T CA 1.200 63.136 62.100 -0.273 0.000 1.142 134 T CB -0.379 68.382 68.868 -0.179 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.520 121.294 119.914 -0.233 0.000 2.307 135 V HA -0.078 4.041 4.120 -0.002 0.000 0.245 135 V C 2.448 178.418 176.094 -0.208 0.000 1.045 135 V CA 1.408 63.599 62.300 -0.181 0.000 1.024 135 V CB -0.617 31.121 31.823 -0.143 0.000 0.651 135 V HN 0.454 nan 8.190 nan 0.000 0.449 136 L N -0.427 120.617 121.223 -0.298 0.000 2.353 136 L HA -0.139 4.200 4.340 -0.002 0.000 0.220 136 L C 2.120 178.778 176.870 -0.354 0.000 1.133 136 L CA 1.486 56.130 54.840 -0.326 0.000 0.798 136 L CB -0.547 41.262 42.059 -0.418 0.000 0.922 136 L HN 0.341 nan 8.230 nan 0.000 0.445 137 T N -1.962 112.284 114.554 -0.512 0.000 3.044 137 T HA 0.015 4.364 4.350 -0.002 0.000 0.260 137 T C 1.820 176.348 174.700 -0.286 0.000 1.019 137 T CA 0.674 62.382 62.100 -0.653 0.000 0.921 137 T CB 0.258 68.551 68.868 -0.958 0.000 1.053 137 T HN 0.440 nan 8.240 nan 0.000 0.533 138 S N 1.616 117.220 115.700 -0.161 0.000 2.419 138 S HA -0.017 4.452 4.470 -0.002 0.000 0.233 138 S C 1.510 176.109 174.600 -0.001 0.000 1.016 138 S CA 0.801 58.951 58.200 -0.084 0.000 0.974 138 S CB -0.269 62.883 63.200 -0.079 0.000 0.786 138 S HN 0.397 nan 8.310 nan 0.000 0.492 139 K N -0.301 120.129 120.400 0.050 0.000 2.437 139 K HA 0.308 4.627 4.320 -0.002 0.000 0.205 139 K C 0.554 177.198 176.600 0.074 0.000 1.026 139 K CA -0.218 56.096 56.287 0.046 0.000 1.153 139 K CB -0.049 32.440 32.500 -0.018 0.000 0.863 139 K HN 0.416 nan 8.250 nan 0.000 0.502 140 Y N 1.783 122.026 120.300 -0.095 0.000 2.224 140 Y HA -0.212 4.337 4.550 -0.001 0.000 0.289 140 Y C 1.098 176.990 175.900 -0.015 0.000 1.146 140 Y CA 0.740 58.800 58.100 -0.067 0.000 1.182 140 Y CB 0.326 38.745 38.460 -0.067 0.000 0.983 140 Y HN 0.123 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 0.085 0.000 0.921 141 R CB 0.000 30.346 30.300 0.077 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535