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 1y35_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 0.004 0.000 1.184 2 L N 2.881 124.123 121.223 0.032 0.000 2.319 2 L HA 0.566 4.905 4.340 -0.002 0.000 0.280 2 L C 0.937 177.821 176.870 0.024 0.000 1.099 2 L CA 0.096 54.961 54.840 0.041 0.000 0.828 2 L CB 1.575 43.677 42.059 0.073 0.000 1.150 2 L HN 1.005 nan 8.230 nan 0.000 0.442 3 S N 2.944 118.654 115.700 0.016 0.000 2.669 3 S HA 0.376 4.845 4.470 -0.002 0.000 0.270 3 S C -1.924 172.678 174.600 0.004 0.000 1.225 3 S CA -1.236 56.968 58.200 0.007 0.000 0.991 3 S CB 1.346 64.548 63.200 0.003 0.000 0.987 3 S HN 0.367 nan 8.310 nan 0.000 0.552 4 P HA -0.091 nan 4.420 nan 0.000 0.215 4 P C 1.686 178.982 177.300 -0.007 0.000 1.157 4 P CA 2.102 65.200 63.100 -0.003 0.000 0.874 4 P CB -0.325 31.373 31.700 -0.003 0.000 0.790 5 A N 0.079 122.896 122.820 -0.006 0.000 1.873 5 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 5 A C 2.110 179.687 177.584 -0.012 0.000 1.193 5 A CA 2.452 54.483 52.037 -0.009 0.000 0.629 5 A CB -1.646 17.350 19.000 -0.008 0.000 0.826 5 A HN 0.116 nan 8.150 nan 0.000 0.447 6 D N -0.437 119.959 120.400 -0.006 0.000 2.106 6 D HA -0.161 4.478 4.640 -0.002 0.000 0.191 6 D C 1.963 178.247 176.300 -0.027 0.000 0.997 6 D CA 1.755 55.752 54.000 -0.004 0.000 0.834 6 D CB -0.322 40.489 40.800 0.018 0.000 0.956 6 D HN 0.498 nan 8.370 nan 0.000 0.448 7 K N -0.093 120.292 120.400 -0.025 0.000 2.063 7 K HA -0.094 4.225 4.320 -0.002 0.000 0.208 7 K C 2.220 178.786 176.600 -0.058 0.000 1.048 7 K CA 1.455 57.713 56.287 -0.049 0.000 0.928 7 K CB -0.247 32.237 32.500 -0.026 0.000 0.713 7 K HN 0.041 nan 8.250 nan 0.000 0.442 8 T N 0.691 115.224 114.554 -0.034 0.000 2.746 8 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 8 T C 1.427 176.111 174.700 -0.027 0.000 1.039 8 T CA 1.592 63.676 62.100 -0.027 0.000 1.142 8 T CB -0.381 68.478 68.868 -0.016 0.000 0.866 8 T HN 0.339 nan 8.240 nan 0.000 0.444 9 N N 0.383 119.066 118.700 -0.029 0.000 2.084 9 N HA -0.089 4.649 4.740 -0.002 0.000 0.190 9 N C 1.867 177.362 175.510 -0.025 0.000 1.030 9 N CA 0.962 53.999 53.050 -0.021 0.000 0.849 9 N CB -0.225 38.251 38.487 -0.019 0.000 1.012 9 N HN 0.106 nan 8.380 nan 0.000 0.423 10 V N 1.771 121.637 119.914 -0.081 0.000 2.295 10 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 10 V C 2.084 178.123 176.094 -0.092 0.000 1.049 10 V CA 1.571 63.770 62.300 -0.169 0.000 1.024 10 V CB -0.362 31.181 31.823 -0.467 0.000 0.648 10 V HN 0.285 nan 8.190 nan 0.000 0.447 11 K N 0.025 120.376 120.400 -0.081 0.000 2.147 11 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 11 K C 2.255 178.883 176.600 0.047 0.000 1.049 11 K CA 1.417 57.696 56.287 -0.014 0.000 0.936 11 K CB -0.329 32.153 32.500 -0.031 0.000 0.722 11 K HN 0.492 nan 8.250 nan 0.000 0.446 12 A N 1.663 124.500 122.820 0.028 0.000 1.854 12 A HA -0.044 4.275 4.320 -0.002 0.000 0.214 12 A C 2.424 180.044 177.584 0.061 0.000 1.192 12 A CA 1.685 53.744 52.037 0.036 0.000 0.611 12 A CB -0.686 18.325 19.000 0.019 0.000 0.832 12 A HN 0.293 nan 8.150 nan 0.000 0.442 13 A N -1.664 121.204 122.820 0.081 0.000 1.902 13 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 13 A C 2.136 179.795 177.584 0.124 0.000 1.181 13 A CA 1.386 53.491 52.037 0.113 0.000 0.623 13 A CB -0.882 18.207 19.000 0.150 0.000 0.818 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.836 122.133 121.300 -0.005 0.000 2.402 14 W HA -0.101 4.559 4.660 -0.001 0.000 0.286 14 W C 2.061 178.584 176.519 0.007 0.000 1.221 14 W CA 1.342 58.688 57.345 0.002 0.000 1.257 14 W CB -0.435 28.994 29.460 -0.051 0.000 1.120 14 W HN 0.397 nan 8.180 nan 0.000 0.551 15 G N 1.155 110.017 108.800 0.104 0.000 2.446 15 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.217 15 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.217 15 G C 1.593 176.472 174.900 -0.035 0.000 1.168 15 G CA 0.911 46.035 45.100 0.040 0.000 0.771 15 G HN 0.060 nan 8.290 nan 0.000 0.551 16 K N 0.399 120.780 120.400 -0.032 0.000 2.148 16 K HA 0.024 4.343 4.320 -0.002 0.000 0.204 16 K C 2.616 179.167 176.600 -0.082 0.000 1.050 16 K CA 0.578 56.846 56.287 -0.032 0.000 0.942 16 K CB -0.805 31.700 32.500 0.007 0.000 0.724 16 K HN 0.305 nan 8.250 nan 0.000 0.446 17 V N 0.764 120.549 119.914 -0.216 0.000 2.287 17 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 17 V C 1.880 177.780 176.094 -0.323 0.000 1.053 17 V CA 1.887 63.969 62.300 -0.364 0.000 1.027 17 V CB -1.354 29.950 31.823 -0.865 0.000 0.646 17 V HN 0.584 nan 8.190 nan 0.000 0.447 18 G N 0.144 108.768 108.800 -0.293 0.000 2.651 18 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.315 18 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.315 18 G C 1.048 175.802 174.900 -0.244 0.000 1.258 18 G CA 0.759 45.748 45.100 -0.185 0.000 1.002 18 G HN 1.273 nan 8.290 nan 0.000 0.551 19 A N -0.934 121.731 122.820 -0.258 0.000 2.239 19 A HA 0.194 4.512 4.320 -0.002 0.000 0.209 19 A C 1.678 178.932 177.584 -0.552 0.000 1.171 19 A CA 1.879 53.705 52.037 -0.350 0.000 0.768 19 A CB -0.440 18.339 19.000 -0.368 0.000 0.790 19 A HN 0.702 nan 8.150 nan 0.000 0.478 20 H N -1.355 117.417 119.070 -0.497 0.000 2.551 20 H HA 0.280 4.835 4.556 -0.002 0.000 0.271 20 H C 2.290 177.052 175.328 -0.943 0.000 0.984 20 H CA 0.588 56.154 56.048 -0.802 0.000 1.164 20 H CB 0.059 29.049 29.762 -1.287 0.000 1.437 20 H HN 0.544 nan 8.280 nan 0.000 0.550 21 A N 1.280 123.762 122.820 -0.562 0.000 1.884 21 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 21 A C 2.741 180.228 177.584 -0.161 0.000 1.197 21 A CA 1.985 53.806 52.037 -0.360 0.000 0.637 21 A CB -1.288 17.615 19.000 -0.162 0.000 0.827 21 A HN 0.462 nan 8.150 nan 0.000 0.450 22 G N -0.105 108.613 108.800 -0.138 0.000 2.491 22 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.218 22 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.218 22 G C 1.510 176.382 174.900 -0.046 0.000 1.180 22 G CA 1.412 46.474 45.100 -0.064 0.000 0.774 22 G HN 0.823 nan 8.290 nan 0.000 0.562 23 E N -0.478 119.667 120.200 -0.092 0.000 2.150 23 E HA -0.131 4.217 4.350 -0.002 0.000 0.193 23 E C 2.086 178.750 176.600 0.106 0.000 0.985 23 E CA 0.697 57.096 56.400 -0.002 0.000 0.814 23 E CB -0.527 29.179 29.700 0.011 0.000 0.752 23 E HN 0.735 nan 8.360 nan 0.000 0.466 24 Y N 0.418 120.642 120.300 -0.127 0.000 2.373 24 Y HA 0.008 4.557 4.550 -0.002 0.000 0.293 24 Y C 2.633 178.496 175.900 -0.062 0.000 1.129 24 Y CA 0.067 58.069 58.100 -0.163 0.000 1.226 24 Y CB -0.002 38.302 38.460 -0.261 0.000 1.000 24 Y HN 0.233 nan 8.280 nan 0.000 0.549 25 G N 0.227 109.100 108.800 0.121 0.000 2.402 25 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.216 25 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.216 25 G C 1.847 176.775 174.900 0.047 0.000 1.162 25 G CA 0.852 46.006 45.100 0.089 0.000 0.777 25 G HN 0.413 nan 8.290 nan 0.000 0.539 26 A N 0.684 123.532 122.820 0.046 0.000 1.902 26 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 26 A C 2.147 179.743 177.584 0.020 0.000 1.181 26 A CA 2.019 54.078 52.037 0.037 0.000 0.623 26 A CB -0.460 18.560 19.000 0.033 0.000 0.818 26 A HN 0.477 nan 8.150 nan 0.000 0.443 27 E N -0.116 120.106 120.200 0.037 0.000 2.077 27 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 27 E C 2.115 178.709 176.600 -0.010 0.000 0.989 27 E CA 0.992 57.410 56.400 0.030 0.000 0.800 27 E CB -0.252 29.487 29.700 0.065 0.000 0.746 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 A N 0.977 123.788 122.820 -0.016 0.000 1.972 28 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 28 A C 2.169 179.678 177.584 -0.125 0.000 1.169 28 A CA 0.988 52.996 52.037 -0.048 0.000 0.635 28 A CB -0.539 18.451 19.000 -0.016 0.000 0.810 28 A HN 0.295 nan 8.150 nan 0.000 0.446 29 L N -1.139 119.983 121.223 -0.168 0.000 2.005 29 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 29 L C 2.660 179.213 176.870 -0.529 0.000 1.072 29 L CA 1.883 56.460 54.840 -0.438 0.000 0.744 29 L CB -0.539 41.337 42.059 -0.304 0.000 0.895 29 L HN 0.523 nan 8.230 nan 0.000 0.433 30 E N 0.195 120.296 120.200 -0.165 0.000 2.085 30 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 30 E C 2.357 178.959 176.600 0.002 0.000 0.994 30 E CA 1.254 57.665 56.400 0.019 0.000 0.801 30 E CB 0.099 29.842 29.700 0.072 0.000 0.743 30 E HN 0.303 nan 8.360 nan 0.000 0.453 31 R N -0.089 120.388 120.500 -0.038 0.000 2.091 31 R HA -0.157 4.182 4.340 -0.002 0.000 0.238 31 R C 2.529 178.825 176.300 -0.006 0.000 1.136 31 R CA 1.711 57.798 56.100 -0.021 0.000 0.959 31 R CB -0.355 29.925 30.300 -0.032 0.000 0.856 31 R HN 0.346 nan 8.270 nan 0.000 0.437 32 M N 0.022 119.592 119.600 -0.050 0.000 2.117 32 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 32 M C 1.372 177.745 176.300 0.123 0.000 1.065 32 M CA 1.714 57.047 55.300 0.056 0.000 1.114 32 M CB 0.007 32.522 32.600 -0.143 0.000 1.361 32 M HN 0.018 nan 8.290 nan 0.000 0.408 33 F N 0.651 120.652 119.950 0.084 0.000 2.134 33 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 33 F C 2.136 177.960 175.800 0.041 0.000 1.097 33 F CA 1.153 59.187 58.000 0.057 0.000 1.264 33 F CB -1.093 37.911 39.000 0.006 0.000 1.001 33 F HN 0.145 nan 8.300 nan 0.000 0.479 34 L N -1.305 120.023 121.223 0.176 0.000 2.095 34 L HA -0.134 4.205 4.340 -0.002 0.000 0.204 34 L C 2.267 179.113 176.870 -0.041 0.000 1.080 34 L CA 1.268 56.147 54.840 0.065 0.000 0.759 34 L CB -0.706 41.376 42.059 0.040 0.000 0.914 34 L HN 0.060 nan 8.230 nan 0.000 0.439 35 S N -0.920 114.689 115.700 -0.152 0.000 2.439 35 S HA 0.085 4.554 4.470 -0.002 0.000 0.224 35 S C 0.366 174.563 174.600 -0.672 0.000 1.029 35 S CA 0.517 58.416 58.200 -0.503 0.000 0.946 35 S CB 0.108 62.844 63.200 -0.773 0.000 0.797 35 S HN 0.205 nan 8.310 nan 0.000 0.504 36 F N 0.908 120.918 119.950 0.099 0.000 2.660 36 F HA 0.398 4.924 4.527 -0.001 0.000 0.352 36 F C -2.449 173.441 175.800 0.150 0.000 1.257 36 F CA -2.150 55.914 58.000 0.106 0.000 1.200 36 F CB 1.256 40.314 39.000 0.096 0.000 1.473 36 F HN -0.072 nan 8.300 nan 0.000 0.561 37 P HA -0.151 nan 4.420 nan 0.000 0.225 37 P C 1.784 179.204 177.300 0.201 0.000 1.148 37 P CA 1.432 64.650 63.100 0.197 0.000 0.779 37 P CB -0.101 31.667 31.700 0.113 0.000 0.780 38 T N -3.790 110.892 114.554 0.213 0.000 2.962 38 T HA -0.131 4.218 4.350 -0.002 0.000 0.270 38 T C 1.649 176.498 174.700 0.248 0.000 1.088 38 T CA 1.781 63.990 62.100 0.182 0.000 1.127 38 T CB -1.674 67.291 68.868 0.162 0.000 0.883 38 T HN 0.226 nan 8.240 nan 0.000 0.493 39 T N -0.564 114.203 114.554 0.354 0.000 3.035 39 T HA 0.130 4.479 4.350 -0.002 0.000 0.268 39 T C 1.804 176.868 174.700 0.607 0.000 1.109 39 T CA 0.456 62.857 62.100 0.501 0.000 1.119 39 T CB -0.391 68.737 68.868 0.433 0.000 0.900 39 T HN 0.404 nan 8.240 nan 0.000 0.503 40 K N 1.285 121.916 120.400 0.385 0.000 2.283 40 K HA -0.049 4.270 4.320 -0.002 0.000 0.202 40 K C 2.556 179.229 176.600 0.122 0.000 1.048 40 K CA 1.466 57.850 56.287 0.162 0.000 0.948 40 K CB -0.363 32.126 32.500 -0.017 0.000 0.742 40 K HN 0.670 nan 8.250 nan 0.000 0.458 41 T N -1.810 112.774 114.554 0.051 0.000 2.977 41 T HA -0.161 4.188 4.350 -0.002 0.000 0.271 41 T C 1.409 175.934 174.700 -0.292 0.000 1.105 41 T CA 0.970 62.975 62.100 -0.159 0.000 1.116 41 T CB -0.295 68.415 68.868 -0.264 0.000 0.878 41 T HN 0.195 nan 8.240 nan 0.000 0.509 42 Y N -0.189 120.108 120.300 -0.005 0.000 2.482 42 Y HA 0.432 4.981 4.550 -0.001 0.000 0.270 42 Y C 0.457 176.061 175.900 -0.492 0.000 1.152 42 Y CA -0.829 57.111 58.100 -0.267 0.000 1.292 42 Y CB 0.198 38.419 38.460 -0.398 0.000 1.070 42 Y HN 0.249 nan 8.280 nan 0.000 0.528 43 F N 0.270 120.201 119.950 -0.031 0.000 2.761 43 F HA 0.339 4.865 4.527 -0.002 0.000 0.367 43 F C -1.762 173.991 175.800 -0.078 0.000 1.386 43 F CA -2.263 55.592 58.000 -0.242 0.000 1.177 43 F CB 0.534 39.123 39.000 -0.685 0.000 1.092 43 F HN -0.124 nan 8.300 nan 0.000 0.517 44 P HA -0.212 nan 4.420 nan 0.000 0.220 44 P C 1.181 178.616 177.300 0.225 0.000 1.148 44 P CA 1.708 64.900 63.100 0.153 0.000 0.803 44 P CB -0.125 31.621 31.700 0.077 0.000 0.782 45 H N -3.044 116.095 119.070 0.114 0.000 2.539 45 H HA 0.196 4.751 4.556 -0.002 0.000 0.267 45 H C 0.228 175.757 175.328 0.334 0.000 0.982 45 H CA -0.603 55.556 56.048 0.184 0.000 1.146 45 H CB -0.907 28.960 29.762 0.176 0.000 1.382 45 H HN 0.016 nan 8.280 nan 0.000 0.577 46 F N 1.974 121.759 119.950 -0.275 0.000 2.399 46 F HA 0.238 4.764 4.527 -0.002 0.000 0.328 46 F C 0.391 176.112 175.800 -0.132 0.000 1.084 46 F CA -1.758 56.099 58.000 -0.237 0.000 1.053 46 F CB 1.284 40.132 39.000 -0.253 0.000 1.209 46 F HN -0.011 nan 8.300 nan 0.000 0.502 47 D N 2.537 122.943 120.400 0.010 0.000 2.365 47 D HA 0.207 4.846 4.640 -0.002 0.000 0.237 47 D C 0.157 176.456 176.300 -0.001 0.000 1.190 47 D CA 0.124 54.115 54.000 -0.016 0.000 0.867 47 D CB 0.331 41.099 40.800 -0.054 0.000 1.050 47 D HN 0.462 nan 8.370 nan 0.000 0.491 48 L N 2.718 123.929 121.223 -0.021 0.000 2.685 48 L HA 0.133 4.472 4.340 -0.002 0.000 0.233 48 L C 0.922 177.800 176.870 0.013 0.000 1.173 48 L CA -0.377 54.433 54.840 -0.050 0.000 0.961 48 L CB -0.512 41.400 42.059 -0.246 0.000 1.217 48 L HN 0.312 nan 8.230 nan 0.000 0.478 49 S N -1.903 113.809 115.700 0.021 0.000 2.584 49 S HA 0.026 4.495 4.470 -0.002 0.000 0.270 49 S C 0.061 174.709 174.600 0.081 0.000 1.346 49 S CA -0.493 57.740 58.200 0.055 0.000 1.018 49 S CB 0.496 63.722 63.200 0.043 0.000 0.899 49 S HN 0.342 nan 8.310 nan 0.000 0.542 50 H N 0.889 119.977 119.070 0.029 0.000 3.145 50 H HA 0.368 4.923 4.556 -0.002 0.000 0.288 50 H C 1.532 176.876 175.328 0.026 0.000 0.969 50 H CA 1.549 57.617 56.048 0.034 0.000 1.444 50 H CB -0.553 29.225 29.762 0.027 0.000 1.500 50 H HN 1.208 nan 8.280 nan 0.000 0.552 51 G N 3.391 111.984 108.800 -0.346 0.000 2.132 51 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.228 51 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.228 51 G C 0.355 175.201 174.900 -0.090 0.000 1.000 51 G CA 0.290 45.252 45.100 -0.229 0.000 0.693 51 G HN 0.875 nan 8.290 nan 0.000 0.515 52 S N -0.031 115.632 115.700 -0.063 0.000 2.537 52 S HA 0.553 5.022 4.470 -0.002 0.000 0.286 52 S C 1.828 176.392 174.600 -0.060 0.000 1.299 52 S CA 0.754 58.925 58.200 -0.047 0.000 1.067 52 S CB 0.971 64.152 63.200 -0.030 0.000 0.864 52 S HN 1.643 nan 8.310 nan 0.000 0.494 53 A N 4.355 127.132 122.820 -0.072 0.000 2.014 53 A HA -0.035 4.283 4.320 -0.002 0.000 0.218 53 A C 2.121 179.642 177.584 -0.106 0.000 1.163 53 A CA 1.252 53.246 52.037 -0.071 0.000 0.652 53 A CB -0.553 18.409 19.000 -0.063 0.000 0.808 53 A HN 0.930 nan 8.150 nan 0.000 0.449 54 Q N -0.550 119.130 119.800 -0.200 0.000 2.079 54 Q HA -0.108 4.231 4.340 -0.002 0.000 0.200 54 Q C 2.054 177.916 176.000 -0.230 0.000 0.974 54 Q CA 1.742 57.288 55.803 -0.428 0.000 0.840 54 Q CB -0.180 28.026 28.738 -0.886 0.000 0.898 54 Q HN 0.491 nan 8.270 nan 0.000 0.430 55 V N 0.979 120.866 119.914 -0.046 0.000 2.358 55 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 55 V C 2.140 178.313 176.094 0.131 0.000 1.047 55 V CA 1.419 63.823 62.300 0.173 0.000 1.035 55 V CB -0.438 31.494 31.823 0.182 0.000 0.658 55 V HN 0.237 nan 8.190 nan 0.000 0.452 56 K N 0.807 121.233 120.400 0.042 0.000 2.032 56 K HA -0.123 4.196 4.320 -0.002 0.000 0.209 56 K C 2.292 178.920 176.600 0.047 0.000 1.048 56 K CA 1.708 58.010 56.287 0.026 0.000 0.927 56 K CB -1.169 31.326 32.500 -0.009 0.000 0.712 56 K HN 0.525 nan 8.250 nan 0.000 0.441 57 G N 0.184 109.009 108.800 0.043 0.000 2.440 57 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 57 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 57 G C 1.573 176.557 174.900 0.140 0.000 1.154 57 G CA 1.335 46.471 45.100 0.061 0.000 0.767 57 G HN 0.408 nan 8.290 nan 0.000 0.552 58 H N 0.512 119.661 119.070 0.131 0.000 2.363 58 H HA 0.078 4.633 4.556 -0.002 0.000 0.301 58 H C 2.719 178.150 175.328 0.172 0.000 1.074 58 H CA 1.634 57.827 56.048 0.241 0.000 1.354 58 H CB -0.505 29.548 29.762 0.485 0.000 1.397 58 H HN 0.227 nan 8.280 nan 0.000 0.516 59 G N 0.572 109.426 108.800 0.089 0.000 2.442 59 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.219 59 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.219 59 G C 1.719 176.618 174.900 -0.002 0.000 1.141 59 G CA 0.800 45.912 45.100 0.020 0.000 0.763 59 G HN 0.380 nan 8.290 nan 0.000 0.554 60 K N 0.576 120.982 120.400 0.011 0.000 2.057 60 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 60 K C 2.530 179.138 176.600 0.014 0.000 1.049 60 K CA 1.163 57.459 56.287 0.015 0.000 0.931 60 K CB -0.173 32.337 32.500 0.017 0.000 0.714 60 K HN 0.214 nan 8.250 nan 0.000 0.440 61 K N 0.307 120.698 120.400 -0.015 0.000 2.063 61 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 61 K C 2.088 178.669 176.600 -0.032 0.000 1.048 61 K CA 1.443 57.721 56.287 -0.015 0.000 0.928 61 K CB -0.166 32.331 32.500 -0.005 0.000 0.713 61 K HN 0.014 nan 8.250 nan 0.000 0.442 62 V N 1.498 121.348 119.914 -0.107 0.000 2.358 62 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 62 V C 2.455 178.583 176.094 0.057 0.000 1.047 62 V CA 1.955 64.229 62.300 -0.043 0.000 1.035 62 V CB -0.701 31.072 31.823 -0.084 0.000 0.658 62 V HN 0.341 nan 8.190 nan 0.000 0.452 63 A N 0.004 122.885 122.820 0.101 0.000 1.902 63 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 63 A C 1.979 179.698 177.584 0.225 0.000 1.181 63 A CA 2.056 54.236 52.037 0.239 0.000 0.623 63 A CB -0.691 18.431 19.000 0.204 0.000 0.818 63 A HN 0.518 nan 8.150 nan 0.000 0.443 64 D N 0.056 120.535 120.400 0.133 0.000 2.149 64 D HA -0.076 4.563 4.640 -0.002 0.000 0.198 64 D C 2.162 178.513 176.300 0.086 0.000 0.990 64 D CA 1.544 55.611 54.000 0.112 0.000 0.839 64 D CB -0.350 40.496 40.800 0.078 0.000 0.948 64 D HN 0.443 nan 8.370 nan 0.000 0.460 65 A N 0.252 123.109 122.820 0.062 0.000 1.897 65 A HA -0.060 4.259 4.320 -0.002 0.000 0.215 65 A C 2.356 179.931 177.584 -0.016 0.000 1.181 65 A CA 0.676 52.733 52.037 0.034 0.000 0.620 65 A CB -0.619 18.404 19.000 0.039 0.000 0.821 65 A HN 0.192 nan 8.150 nan 0.000 0.443 66 L N -0.705 120.489 121.223 -0.049 0.000 2.027 66 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 66 L C 2.767 179.407 176.870 -0.383 0.000 1.074 66 L CA 1.783 56.484 54.840 -0.233 0.000 0.745 66 L CB -0.971 40.899 42.059 -0.314 0.000 0.898 66 L HN 0.332 nan 8.230 nan 0.000 0.433 67 T N -0.683 113.745 114.554 -0.211 0.000 2.759 67 T HA -0.217 4.132 4.350 -0.002 0.000 0.269 67 T C 1.655 176.329 174.700 -0.044 0.000 1.042 67 T CA 1.837 63.891 62.100 -0.076 0.000 1.140 67 T CB -0.344 68.715 68.868 0.318 0.000 0.864 67 T HN 0.289 nan 8.240 nan 0.000 0.455 68 N N 0.973 119.682 118.700 0.015 0.000 2.270 68 N HA 0.035 4.774 4.740 -0.002 0.000 0.181 68 N C 1.831 177.406 175.510 0.108 0.000 1.016 68 N CA 1.098 54.202 53.050 0.090 0.000 0.870 68 N CB -0.295 38.256 38.487 0.107 0.000 0.979 68 N HN 0.356 nan 8.380 nan 0.000 0.431 69 A N -0.390 122.454 122.820 0.040 0.000 1.968 69 A HA 0.020 4.339 4.320 -0.002 0.000 0.217 69 A C 2.235 179.887 177.584 0.113 0.000 1.169 69 A CA 0.984 53.077 52.037 0.093 0.000 0.638 69 A CB -0.512 18.516 19.000 0.046 0.000 0.812 69 A HN 0.166 nan 8.150 nan 0.000 0.446 70 V N -0.127 119.769 119.914 -0.030 0.000 2.358 70 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 70 V C 3.011 179.039 176.094 -0.109 0.000 1.047 70 V CA 1.751 63.951 62.300 -0.167 0.000 1.035 70 V CB -1.134 30.445 31.823 -0.407 0.000 0.658 70 V HN 0.575 nan 8.190 nan 0.000 0.452 71 A N -1.327 121.426 122.820 -0.112 0.000 2.019 71 A HA -0.190 4.128 4.320 -0.002 0.000 0.219 71 A C 1.643 178.978 177.584 -0.415 0.000 1.164 71 A CA 1.464 53.360 52.037 -0.235 0.000 0.644 71 A CB -0.454 18.402 19.000 -0.239 0.000 0.805 71 A HN 0.708 nan 8.150 nan 0.000 0.449 72 H N -1.595 117.477 119.070 0.002 0.000 2.562 72 H HA 0.203 4.757 4.556 -0.002 0.000 0.249 72 H C 1.226 176.566 175.328 0.019 0.000 1.195 72 H CA 0.030 56.084 56.048 0.009 0.000 0.938 72 H CB 0.283 30.051 29.762 0.009 0.000 1.891 72 H HN 0.201 nan 8.280 nan 0.000 0.595 73 V N 0.690 120.647 119.914 0.073 0.000 2.636 73 V HA -0.220 3.899 4.120 -0.002 0.000 0.258 73 V C 1.220 177.357 176.094 0.072 0.000 1.092 73 V CA 2.082 64.428 62.300 0.078 0.000 1.110 73 V CB 0.049 31.881 31.823 0.014 0.000 0.685 73 V HN 0.460 nan 8.190 nan 0.000 0.481 74 D N -0.896 119.543 120.400 0.064 0.000 2.349 74 D HA 0.068 4.707 4.640 -0.002 0.000 0.214 74 D C 0.352 176.686 176.300 0.057 0.000 1.063 74 D CA 0.516 54.547 54.000 0.051 0.000 0.847 74 D CB 0.492 41.314 40.800 0.037 0.000 0.933 74 D HN 0.550 nan 8.370 nan 0.000 0.513 75 D N -0.077 120.370 120.400 0.077 0.000 3.216 75 D HA 0.115 4.754 4.640 -0.002 0.000 0.348 75 D C 1.385 177.707 176.300 0.035 0.000 1.407 75 D CA -0.084 53.945 54.000 0.049 0.000 0.744 75 D CB 0.091 40.923 40.800 0.053 0.000 1.264 75 D HN -0.202 nan 8.370 nan 0.000 0.543 76 M N -0.004 119.620 119.600 0.040 0.000 2.108 76 M HA -0.016 4.463 4.480 -0.002 0.000 0.261 76 M C -0.833 175.456 176.300 -0.019 0.000 1.066 76 M CA 1.720 57.031 55.300 0.019 0.000 1.107 76 M CB -1.104 31.505 32.600 0.016 0.000 1.356 76 M HN 0.125 nan 8.290 nan 0.000 0.406 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 0.806 178.087 177.300 -0.032 0.000 1.153 77 P CA 1.290 64.370 63.100 -0.034 0.000 0.858 77 P CB -0.202 31.481 31.700 -0.028 0.000 0.789 78 N N -0.727 117.953 118.700 -0.033 0.000 2.207 78 N HA -0.027 4.712 4.740 -0.002 0.000 0.182 78 N C 1.771 177.237 175.510 -0.074 0.000 1.020 78 N CA 1.296 54.318 53.050 -0.046 0.000 0.858 78 N CB -0.893 37.568 38.487 -0.044 0.000 0.991 78 N HN 0.030 nan 8.380 nan 0.000 0.427 79 A N 1.107 123.869 122.820 -0.097 0.000 2.024 79 A HA -0.031 4.288 4.320 -0.002 0.000 0.220 79 A C 2.005 179.550 177.584 -0.065 0.000 1.164 79 A CA 1.018 52.969 52.037 -0.143 0.000 0.643 79 A CB -0.428 18.495 19.000 -0.127 0.000 0.806 79 A HN 0.224 nan 8.150 nan 0.000 0.451 80 L N -1.393 119.806 121.223 -0.039 0.000 2.693 80 L HA 0.099 4.438 4.340 -0.002 0.000 0.235 80 L C 2.204 179.069 176.870 -0.009 0.000 1.127 80 L CA 0.136 54.963 54.840 -0.021 0.000 0.914 80 L CB 0.019 42.056 42.059 -0.037 0.000 1.193 80 L HN 0.292 nan 8.230 nan 0.000 0.502 81 S N 1.070 116.762 115.700 -0.013 0.000 2.390 81 S HA -0.357 4.112 4.470 -0.002 0.000 0.234 81 S C 2.216 176.830 174.600 0.023 0.000 1.063 81 S CA 2.149 60.349 58.200 0.000 0.000 1.108 81 S CB -0.060 63.138 63.200 -0.004 0.000 0.975 81 S HN 0.588 nan 8.310 nan 0.000 0.442 82 A N 0.282 123.119 122.820 0.028 0.000 1.908 82 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 82 A C 2.082 179.710 177.584 0.074 0.000 1.181 82 A CA 1.572 53.636 52.037 0.046 0.000 0.627 82 A CB -0.637 18.387 19.000 0.039 0.000 0.818 82 A HN 0.462 nan 8.150 nan 0.000 0.445 83 L N -0.688 120.589 121.223 0.090 0.000 2.217 83 L HA 0.004 4.343 4.340 -0.002 0.000 0.211 83 L C 2.670 179.679 176.870 0.231 0.000 1.107 83 L CA 1.966 56.912 54.840 0.177 0.000 0.783 83 L CB -0.485 41.662 42.059 0.147 0.000 0.919 83 L HN 0.381 nan 8.230 nan 0.000 0.442 84 S N -1.138 114.623 115.700 0.103 0.000 2.387 84 S HA -0.153 4.316 4.470 -0.002 0.000 0.226 84 S C 1.684 176.301 174.600 0.028 0.000 1.026 84 S CA 1.253 59.488 58.200 0.058 0.000 0.972 84 S CB -0.184 63.016 63.200 -0.000 0.000 0.814 84 S HN 0.473 nan 8.310 nan 0.000 0.477 85 D N 1.077 121.487 120.400 0.017 0.000 2.084 85 D HA -0.059 4.580 4.640 -0.002 0.000 0.196 85 D C 1.986 178.262 176.300 -0.040 0.000 0.985 85 D CA 0.956 54.944 54.000 -0.019 0.000 0.826 85 D CB -0.546 40.321 40.800 0.112 0.000 0.978 85 D HN 0.357 nan 8.370 nan 0.000 0.456 86 L N 0.592 121.835 121.223 0.034 0.000 2.012 86 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 86 L C 2.137 178.952 176.870 -0.092 0.000 1.073 86 L CA 1.942 56.774 54.840 -0.014 0.000 0.748 86 L CB -0.428 41.623 42.059 -0.013 0.000 0.891 86 L HN 0.061 nan 8.230 nan 0.000 0.431 87 H N -0.958 118.111 119.070 -0.001 0.000 2.363 87 H HA 0.046 4.601 4.556 -0.001 0.000 0.301 87 H C 2.157 177.380 175.328 -0.176 0.000 1.074 87 H CA 1.416 57.496 56.048 0.054 0.000 1.354 87 H CB -0.270 29.646 29.762 0.256 0.000 1.397 87 H HN 0.516 nan 8.280 nan 0.000 0.516 88 A N -0.038 122.624 122.820 -0.263 0.000 1.897 88 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 88 A C 1.556 178.760 177.584 -0.632 0.000 1.181 88 A CA 1.695 53.265 52.037 -0.778 0.000 0.620 88 A CB -0.424 18.172 19.000 -0.674 0.000 0.821 88 A HN 0.559 nan 8.150 nan 0.000 0.443 89 H N -2.173 116.793 119.070 -0.174 0.000 2.516 89 H HA 0.191 4.746 4.556 -0.002 0.000 0.284 89 H C 2.033 177.295 175.328 -0.110 0.000 0.999 89 H CA 1.046 57.018 56.048 -0.126 0.000 1.303 89 H CB 0.421 30.139 29.762 -0.073 0.000 1.452 89 H HN 0.430 nan 8.280 nan 0.000 0.530 90 K N 0.894 121.286 120.400 -0.014 0.000 2.267 90 K HA 0.086 4.405 4.320 -0.002 0.000 0.213 90 K C 1.763 178.318 176.600 -0.075 0.000 1.060 90 K CA 0.198 56.461 56.287 -0.039 0.000 0.935 90 K CB 0.216 32.692 32.500 -0.039 0.000 1.096 90 K HN 0.067 nan 8.250 nan 0.000 0.468 91 L N 0.991 122.146 121.223 -0.114 0.000 2.046 91 L HA -0.025 4.313 4.340 -0.002 0.000 0.208 91 L C 0.703 177.558 176.870 -0.026 0.000 1.077 91 L CA 0.999 55.776 54.840 -0.105 0.000 0.747 91 L CB -0.478 41.454 42.059 -0.213 0.000 0.896 91 L HN 0.300 nan 8.230 nan 0.000 0.432 92 R N -0.353 120.108 120.500 -0.064 0.000 3.322 92 R HA -0.142 4.197 4.340 -0.002 0.000 0.253 92 R C -0.607 175.789 176.300 0.160 0.000 0.987 92 R CA -0.172 55.885 56.100 -0.072 0.000 0.666 92 R CB -1.882 28.372 30.300 -0.078 0.000 1.072 92 R HN 0.094 nan 8.270 nan 0.000 0.447 93 V N 1.109 121.149 119.914 0.211 0.000 2.585 93 V HA -0.034 4.085 4.120 -0.002 0.000 0.296 93 V C 1.245 177.534 176.094 0.324 0.000 1.035 93 V CA 0.064 62.364 62.300 -0.000 0.000 1.084 93 V CB 1.045 32.715 31.823 -0.254 0.000 0.953 93 V HN 0.245 nan 8.190 nan 0.000 0.483 94 D N 6.387 126.933 120.400 0.243 0.000 2.455 94 D HA 0.047 4.686 4.640 -0.002 0.000 0.241 94 D C -1.552 174.885 176.300 0.228 0.000 1.138 94 D CA -1.246 52.920 54.000 0.276 0.000 0.877 94 D CB 1.899 42.849 40.800 0.248 0.000 1.187 94 D HN 0.257 nan 8.370 nan 0.000 0.451 95 P HA -0.183 nan 4.420 nan 0.000 0.217 95 P C 1.531 178.918 177.300 0.145 0.000 1.148 95 P CA 1.079 64.203 63.100 0.038 0.000 0.828 95 P CB 0.005 31.604 31.700 -0.168 0.000 0.783 96 V N -2.533 117.431 119.914 0.083 0.000 2.594 96 V HA -0.237 3.882 4.120 -0.002 0.000 0.253 96 V C 1.488 177.592 176.094 0.016 0.000 1.069 96 V CA 2.109 64.433 62.300 0.040 0.000 1.082 96 V CB -1.939 29.897 31.823 0.023 0.000 0.680 96 V HN 0.033 nan 8.190 nan 0.000 0.469 97 N N 0.307 119.015 118.700 0.014 0.000 2.459 97 N HA 0.079 4.818 4.740 -0.002 0.000 0.181 97 N C 1.348 176.726 175.510 -0.221 0.000 1.046 97 N CA 1.371 54.344 53.050 -0.128 0.000 0.904 97 N CB -0.446 37.922 38.487 -0.198 0.000 0.964 97 N HN 0.587 nan 8.380 nan 0.000 0.444 98 F N 1.383 121.253 119.950 -0.132 0.000 2.146 98 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 98 F C 2.261 177.991 175.800 -0.116 0.000 1.096 98 F CA 0.868 58.787 58.000 -0.134 0.000 1.275 98 F CB -0.156 38.740 39.000 -0.172 0.000 1.008 98 F HN 0.057 nan 8.300 nan 0.000 0.480 99 K N 0.932 121.357 120.400 0.042 0.000 2.147 99 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 99 K C 1.621 178.170 176.600 -0.085 0.000 1.049 99 K CA 1.631 57.908 56.287 -0.018 0.000 0.936 99 K CB -0.693 31.785 32.500 -0.036 0.000 0.722 99 K HN 0.305 nan 8.250 nan 0.000 0.446 100 L N 0.222 121.322 121.223 -0.204 0.000 2.072 100 L HA -0.058 4.281 4.340 -0.002 0.000 0.205 100 L C 2.475 179.259 176.870 -0.143 0.000 1.079 100 L CA 0.479 55.080 54.840 -0.399 0.000 0.752 100 L CB -0.497 41.187 42.059 -0.625 0.000 0.906 100 L HN 0.203 nan 8.230 nan 0.000 0.436 101 L N -0.652 120.506 121.223 -0.108 0.000 2.044 101 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 101 L C 2.609 179.481 176.870 0.003 0.000 1.075 101 L CA 1.600 56.404 54.840 -0.061 0.000 0.747 101 L CB -0.477 41.512 42.059 -0.116 0.000 0.903 101 L HN 0.045 nan 8.230 nan 0.000 0.435 102 S N -0.873 114.839 115.700 0.021 0.000 2.368 102 S HA -0.357 4.112 4.470 -0.002 0.000 0.226 102 S C 1.958 176.617 174.600 0.100 0.000 1.044 102 S CA 1.806 60.045 58.200 0.066 0.000 1.062 102 S CB -0.751 62.491 63.200 0.069 0.000 0.931 102 S HN 0.785 nan 8.310 nan 0.000 0.440 103 H N 0.574 119.663 119.070 0.031 0.000 2.289 103 H HA -0.130 4.425 4.556 -0.002 0.000 0.296 103 H C 2.174 177.552 175.328 0.083 0.000 1.091 103 H CA 1.998 58.088 56.048 0.071 0.000 1.274 103 H CB -0.847 28.956 29.762 0.069 0.000 1.364 103 H HN 0.413 nan 8.280 nan 0.000 0.490 104 C N 0.007 119.285 119.300 -0.038 0.000 2.419 104 C HA -0.050 4.409 4.460 -0.002 0.000 0.281 104 C C 2.772 177.700 174.990 -0.102 0.000 1.336 104 C CA 0.495 59.459 59.018 -0.092 0.000 1.770 104 C CB -1.170 26.591 27.740 0.034 0.000 1.929 104 C HN 0.537 nan 8.230 nan 0.000 0.509 105 L N 0.352 121.551 121.223 -0.040 0.000 2.072 105 L HA 0.016 4.355 4.340 -0.002 0.000 0.205 105 L C 2.331 179.184 176.870 -0.028 0.000 1.079 105 L CA 1.620 56.468 54.840 0.013 0.000 0.752 105 L CB -1.055 41.058 42.059 0.091 0.000 0.906 105 L HN 0.302 nan 8.230 nan 0.000 0.436 106 L N -1.893 119.305 121.223 -0.042 0.000 2.083 106 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 106 L C 2.413 179.069 176.870 -0.357 0.000 1.083 106 L CA 0.745 55.529 54.840 -0.093 0.000 0.752 106 L CB -0.518 41.568 42.059 0.045 0.000 0.899 106 L HN 0.074 nan 8.230 nan 0.000 0.433 107 V N -0.598 119.111 119.914 -0.342 0.000 2.358 107 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 107 V C 2.541 178.436 176.094 -0.332 0.000 1.047 107 V CA 2.269 64.353 62.300 -0.359 0.000 1.035 107 V CB -0.602 31.028 31.823 -0.321 0.000 0.658 107 V HN 0.483 nan 8.190 nan 0.000 0.452 108 T N 0.605 115.012 114.554 -0.245 0.000 2.708 108 T HA -0.148 4.201 4.350 -0.002 0.000 0.266 108 T C 1.894 176.434 174.700 -0.267 0.000 1.037 108 T CA 1.619 63.604 62.100 -0.193 0.000 1.146 108 T CB -0.315 68.480 68.868 -0.123 0.000 0.865 108 T HN 0.287 nan 8.240 nan 0.000 0.435 109 L N 0.789 121.824 121.223 -0.313 0.000 2.017 109 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 109 L C 3.129 179.695 176.870 -0.506 0.000 1.073 109 L CA 1.255 55.901 54.840 -0.325 0.000 0.745 109 L CB -0.807 41.171 42.059 -0.135 0.000 0.894 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N 0.263 122.526 122.820 -0.927 0.000 1.883 110 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 110 A C 2.467 179.761 177.584 -0.484 0.000 1.186 110 A CA 1.921 53.314 52.037 -1.073 0.000 0.624 110 A CB -0.754 17.532 19.000 -1.190 0.000 0.822 110 A HN 0.419 nan 8.150 nan 0.000 0.444 111 A N -2.249 120.319 122.820 -0.420 0.000 2.121 111 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 111 A C 1.875 179.170 177.584 -0.480 0.000 1.154 111 A CA 1.412 53.214 52.037 -0.391 0.000 0.679 111 A CB -0.590 18.169 19.000 -0.401 0.000 0.795 111 A HN 0.716 nan 8.150 nan 0.000 0.458 112 H N -1.826 117.013 119.070 -0.384 0.000 2.855 112 H HA 0.315 4.870 4.556 -0.002 0.000 0.259 112 H C -0.152 175.048 175.328 -0.213 0.000 0.972 112 H CA 0.242 56.072 56.048 -0.363 0.000 1.213 112 H CB 0.515 29.843 29.762 -0.723 0.000 1.451 112 H HN 0.310 nan 8.280 nan 0.000 0.484 113 L N 3.234 124.420 121.223 -0.061 0.000 2.679 113 L HA 0.220 4.559 4.340 -0.002 0.000 0.238 113 L C -1.775 175.123 176.870 0.046 0.000 1.330 113 L CA -1.310 53.537 54.840 0.011 0.000 0.935 113 L CB 1.316 43.410 42.059 0.058 0.000 1.243 113 L HN -0.057 nan 8.230 nan 0.000 0.484 114 P HA -0.187 nan 4.420 nan 0.000 0.216 114 P C 1.438 178.780 177.300 0.070 0.000 1.153 114 P CA 1.397 64.519 63.100 0.036 0.000 0.848 114 P CB 0.550 32.245 31.700 -0.009 0.000 0.787 115 A N 0.822 123.671 122.820 0.049 0.000 1.929 115 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 115 A C 2.100 179.720 177.584 0.060 0.000 1.176 115 A CA 1.332 53.395 52.037 0.045 0.000 0.628 115 A CB -0.731 18.285 19.000 0.028 0.000 0.816 115 A HN 0.193 nan 8.150 nan 0.000 0.444 116 E N -1.079 119.170 120.200 0.083 0.000 2.250 116 E HA -0.008 4.341 4.350 -0.002 0.000 0.192 116 E C 0.276 176.946 176.600 0.118 0.000 0.986 116 E CA -0.010 56.443 56.400 0.088 0.000 0.849 116 E CB -0.511 29.243 29.700 0.090 0.000 0.797 116 E HN 0.508 nan 8.360 nan 0.000 0.482 117 F N 4.458 124.410 119.950 0.003 0.000 2.626 117 F HA 0.013 4.539 4.527 -0.001 0.000 0.374 117 F C 0.618 176.436 175.800 0.030 0.000 1.184 117 F CA -0.135 57.868 58.000 0.005 0.000 1.339 117 F CB -0.566 38.411 39.000 -0.038 0.000 1.730 117 F HN -0.193 nan 8.300 nan 0.000 0.650 118 T N 0.322 114.796 114.554 -0.132 0.000 2.816 118 T HA 0.285 4.634 4.350 -0.002 0.000 0.282 118 T C -1.531 173.056 174.700 -0.189 0.000 0.993 118 T CA -1.735 60.303 62.100 -0.102 0.000 0.994 118 T CB 1.468 70.307 68.868 -0.049 0.000 1.025 118 T HN 0.050 nan 8.240 nan 0.000 0.529 119 P HA -0.081 nan 4.420 nan 0.000 0.216 119 P C 1.669 178.900 177.300 -0.114 0.000 1.153 119 P CA 1.761 64.809 63.100 -0.087 0.000 0.858 119 P CB -0.321 31.350 31.700 -0.049 0.000 0.789 120 A N -0.876 121.891 122.820 -0.090 0.000 1.902 120 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 120 A C 2.373 179.910 177.584 -0.078 0.000 1.181 120 A CA 1.790 53.784 52.037 -0.072 0.000 0.623 120 A CB -1.637 17.334 19.000 -0.048 0.000 0.818 120 A HN 0.034 nan 8.150 nan 0.000 0.443 121 V N -0.519 119.330 119.914 -0.108 0.000 2.307 121 V HA -0.277 3.842 4.120 -0.002 0.000 0.245 121 V C 2.416 178.424 176.094 -0.143 0.000 1.045 121 V CA 2.248 64.483 62.300 -0.108 0.000 1.024 121 V CB -0.986 30.778 31.823 -0.099 0.000 0.651 121 V HN 0.860 nan 8.190 nan 0.000 0.449 122 H N 0.202 118.970 119.070 -0.502 0.000 2.289 122 H HA -0.228 4.327 4.556 -0.001 0.000 0.296 122 H C 2.244 177.477 175.328 -0.158 0.000 1.091 122 H CA 1.640 57.332 56.048 -0.593 0.000 1.274 122 H CB 0.056 29.388 29.762 -0.716 0.000 1.364 122 H HN 0.420 nan 8.280 nan 0.000 0.490 123 A N 0.097 122.881 122.820 -0.061 0.000 1.902 123 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 123 A C 2.615 180.214 177.584 0.024 0.000 1.181 123 A CA 1.854 53.850 52.037 -0.068 0.000 0.623 123 A CB -0.815 18.126 19.000 -0.098 0.000 0.818 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 S N -0.290 115.426 115.700 0.026 0.000 2.368 124 S HA -0.051 4.418 4.470 -0.002 0.000 0.225 124 S C 1.822 176.502 174.600 0.132 0.000 1.030 124 S CA 1.288 59.521 58.200 0.055 0.000 0.999 124 S CB -0.402 62.808 63.200 0.018 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 0.919 122.241 121.223 0.165 0.000 2.141 125 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 125 L C 2.283 179.342 176.870 0.316 0.000 1.094 125 L CA 1.359 56.366 54.840 0.279 0.000 0.763 125 L CB -0.458 41.785 42.059 0.305 0.000 0.908 125 L HN 0.311 nan 8.230 nan 0.000 0.437 126 D N 0.006 120.561 120.400 0.258 0.000 2.103 126 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 126 D C 2.153 178.541 176.300 0.147 0.000 0.978 126 D CA 1.201 55.331 54.000 0.216 0.000 0.829 126 D CB 0.230 41.160 40.800 0.217 0.000 0.981 126 D HN 0.066 nan 8.370 nan 0.000 0.464 127 K N -0.656 119.820 120.400 0.127 0.000 2.097 127 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 127 K C 1.996 178.668 176.600 0.121 0.000 1.049 127 K CA 0.886 57.228 56.287 0.093 0.000 0.933 127 K CB -0.313 32.230 32.500 0.073 0.000 0.717 127 K HN 0.181 nan 8.250 nan 0.000 0.442 128 F N 1.963 121.925 119.950 0.019 0.000 2.046 128 F HA -0.188 4.337 4.527 -0.003 0.000 0.297 128 F C 1.754 177.551 175.800 -0.004 0.000 1.123 128 F CA 1.441 59.442 58.000 0.002 0.000 1.199 128 F CB -0.406 38.599 39.000 0.008 0.000 0.972 128 F HN -0.129 nan 8.300 nan 0.000 0.474 129 L N 0.043 121.213 121.223 -0.089 0.000 2.079 129 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 129 L C 2.778 179.553 176.870 -0.159 0.000 1.081 129 L CA 1.163 55.890 54.840 -0.188 0.000 0.752 129 L CB -1.243 40.828 42.059 0.020 0.000 0.896 129 L HN 0.309 nan 8.230 nan 0.000 0.433 130 A N -0.809 121.965 122.820 -0.077 0.000 1.933 130 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 130 A C 2.516 180.018 177.584 -0.135 0.000 1.175 130 A CA 2.086 54.076 52.037 -0.077 0.000 0.628 130 A CB -0.509 18.470 19.000 -0.034 0.000 0.814 130 A HN 0.366 nan 8.150 nan 0.000 0.444 131 S N -0.590 115.016 115.700 -0.156 0.000 2.371 131 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 131 S C 1.916 176.371 174.600 -0.242 0.000 1.029 131 S CA 1.253 59.353 58.200 -0.166 0.000 0.978 131 S CB -0.380 62.752 63.200 -0.115 0.000 0.833 131 S HN 0.340 nan 8.310 nan 0.000 0.466 132 V N 1.762 121.456 119.914 -0.367 0.000 2.287 132 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 132 V C 2.437 178.364 176.094 -0.279 0.000 1.053 132 V CA 1.981 64.063 62.300 -0.364 0.000 1.027 132 V CB -0.989 30.537 31.823 -0.495 0.000 0.646 132 V HN 0.423 nan 8.190 nan 0.000 0.447 133 S N -0.365 115.184 115.700 -0.252 0.000 2.370 133 S HA -0.234 4.234 4.470 -0.002 0.000 0.226 133 S C 2.063 176.389 174.600 -0.457 0.000 1.033 133 S CA 2.064 60.075 58.200 -0.315 0.000 1.011 133 S CB -0.484 62.620 63.200 -0.160 0.000 0.852 133 S HN 0.699 nan 8.310 nan 0.000 0.457 134 T N 1.837 116.202 114.554 -0.315 0.000 2.746 134 T HA -0.040 4.309 4.350 -0.002 0.000 0.267 134 T C 1.918 176.456 174.700 -0.270 0.000 1.039 134 T CA 1.102 63.034 62.100 -0.279 0.000 1.142 134 T CB -0.342 68.416 68.868 -0.184 0.000 0.866 134 T HN 0.180 nan 8.240 nan 0.000 0.444 135 V N 1.553 121.325 119.914 -0.238 0.000 2.270 135 V HA -0.069 4.050 4.120 -0.002 0.000 0.245 135 V C 2.432 178.400 176.094 -0.210 0.000 1.043 135 V CA 1.395 63.584 62.300 -0.184 0.000 1.014 135 V CB -0.594 31.141 31.823 -0.146 0.000 0.645 135 V HN 0.456 nan 8.190 nan 0.000 0.447 136 L N -0.390 120.655 121.223 -0.296 0.000 2.353 136 L HA -0.132 4.207 4.340 -0.002 0.000 0.220 136 L C 2.041 178.692 176.870 -0.365 0.000 1.133 136 L CA 1.440 56.088 54.840 -0.320 0.000 0.798 136 L CB -0.549 41.275 42.059 -0.391 0.000 0.922 136 L HN 0.356 nan 8.230 nan 0.000 0.445 137 T N -2.098 112.143 114.554 -0.522 0.000 3.044 137 T HA 0.016 4.365 4.350 -0.002 0.000 0.260 137 T C 1.812 176.323 174.700 -0.315 0.000 1.019 137 T CA 0.660 62.343 62.100 -0.694 0.000 0.921 137 T CB 0.319 68.594 68.868 -0.989 0.000 1.053 137 T HN 0.432 nan 8.240 nan 0.000 0.533 138 S N 1.738 117.332 115.700 -0.177 0.000 2.419 138 S HA -0.020 4.449 4.470 -0.002 0.000 0.233 138 S C 1.488 176.082 174.600 -0.009 0.000 1.016 138 S CA 0.816 58.960 58.200 -0.093 0.000 0.974 138 S CB -0.279 62.870 63.200 -0.086 0.000 0.786 138 S HN 0.387 nan 8.310 nan 0.000 0.492 139 K N -0.281 120.144 120.400 0.042 0.000 2.437 139 K HA 0.316 4.635 4.320 -0.002 0.000 0.205 139 K C 0.495 177.139 176.600 0.073 0.000 1.026 139 K CA -0.227 56.086 56.287 0.043 0.000 1.153 139 K CB -0.047 32.441 32.500 -0.020 0.000 0.863 139 K HN 0.415 nan 8.250 nan 0.000 0.502 140 Y N 1.763 122.006 120.300 -0.096 0.000 2.242 140 Y HA -0.196 4.353 4.550 -0.002 0.000 0.291 140 Y C 1.063 176.955 175.900 -0.014 0.000 1.137 140 Y CA 0.730 58.790 58.100 -0.067 0.000 1.181 140 Y CB 0.355 38.773 38.460 -0.069 0.000 0.989 140 Y HN 0.117 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.580 120.500 0.134 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.150 56.100 0.082 0.000 0.921 141 R CB 0.000 30.344 30.300 0.074 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535