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 1y5f_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 3.226 124.468 121.223 0.031 0.000 2.313 2 L HA 0.546 4.885 4.340 -0.002 0.000 0.282 2 L C 0.898 177.783 176.870 0.024 0.000 1.092 2 L CA 0.089 54.954 54.840 0.041 0.000 0.831 2 L CB 1.559 43.661 42.059 0.072 0.000 1.159 2 L HN 0.952 nan 8.230 nan 0.000 0.442 3 S N 3.095 118.805 115.700 0.017 0.000 2.645 3 S HA 0.380 4.849 4.470 -0.002 0.000 0.266 3 S C -1.909 172.693 174.600 0.005 0.000 1.258 3 S CA -1.212 56.993 58.200 0.008 0.000 0.990 3 S CB 1.370 64.573 63.200 0.004 0.000 0.967 3 S HN 0.359 nan 8.310 nan 0.000 0.556 4 P HA -0.066 nan 4.420 nan 0.000 0.215 4 P C 1.646 178.942 177.300 -0.007 0.000 1.157 4 P CA 2.074 65.173 63.100 -0.003 0.000 0.868 4 P CB -0.294 31.404 31.700 -0.003 0.000 0.788 5 A N -0.173 122.644 122.820 -0.006 0.000 1.908 5 A HA -0.255 4.063 4.320 -0.002 0.000 0.218 5 A C 2.075 179.652 177.584 -0.011 0.000 1.181 5 A CA 2.209 54.241 52.037 -0.009 0.000 0.627 5 A CB -1.536 17.459 19.000 -0.008 0.000 0.818 5 A HN 0.101 nan 8.150 nan 0.000 0.445 6 D N -0.272 120.125 120.400 -0.006 0.000 2.092 6 D HA -0.150 4.489 4.640 -0.002 0.000 0.193 6 D C 1.955 178.240 176.300 -0.025 0.000 0.994 6 D CA 1.651 55.649 54.000 -0.003 0.000 0.828 6 D CB -0.281 40.530 40.800 0.019 0.000 0.963 6 D HN 0.470 nan 8.370 nan 0.000 0.450 7 K N -0.133 120.253 120.400 -0.023 0.000 2.063 7 K HA -0.079 4.239 4.320 -0.002 0.000 0.208 7 K C 2.198 178.764 176.600 -0.057 0.000 1.048 7 K CA 1.350 57.608 56.287 -0.047 0.000 0.928 7 K CB -0.215 32.270 32.500 -0.026 0.000 0.713 7 K HN 0.036 nan 8.250 nan 0.000 0.442 8 T N 0.699 115.233 114.554 -0.034 0.000 2.746 8 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 8 T C 1.432 176.116 174.700 -0.027 0.000 1.039 8 T CA 1.517 63.601 62.100 -0.026 0.000 1.142 8 T CB -0.367 68.492 68.868 -0.016 0.000 0.866 8 T HN 0.335 nan 8.240 nan 0.000 0.444 9 N N 0.400 119.083 118.700 -0.028 0.000 2.069 9 N HA -0.094 4.644 4.740 -0.002 0.000 0.191 9 N C 1.860 177.355 175.510 -0.025 0.000 1.031 9 N CA 0.983 54.020 53.050 -0.021 0.000 0.852 9 N CB -0.212 38.264 38.487 -0.018 0.000 1.018 9 N HN 0.107 nan 8.380 nan 0.000 0.423 10 V N 1.813 121.679 119.914 -0.080 0.000 2.358 10 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 10 V C 2.047 178.084 176.094 -0.095 0.000 1.047 10 V CA 1.557 63.756 62.300 -0.168 0.000 1.035 10 V CB -0.348 31.206 31.823 -0.449 0.000 0.658 10 V HN 0.289 nan 8.190 nan 0.000 0.452 11 K N 0.186 120.537 120.400 -0.081 0.000 2.097 11 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 11 K C 2.278 178.905 176.600 0.045 0.000 1.050 11 K CA 1.382 57.660 56.287 -0.015 0.000 0.938 11 K CB -0.352 32.129 32.500 -0.032 0.000 0.718 11 K HN 0.479 nan 8.250 nan 0.000 0.442 12 A N 1.902 124.737 122.820 0.025 0.000 1.841 12 A HA -0.094 4.225 4.320 -0.002 0.000 0.214 12 A C 2.464 180.083 177.584 0.059 0.000 1.195 12 A CA 1.868 53.925 52.037 0.034 0.000 0.611 12 A CB -0.792 18.219 19.000 0.019 0.000 0.835 12 A HN 0.304 nan 8.150 nan 0.000 0.443 13 A N -1.662 121.206 122.820 0.079 0.000 1.877 13 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 13 A C 2.163 179.820 177.584 0.121 0.000 1.186 13 A CA 1.431 53.535 52.037 0.111 0.000 0.620 13 A CB -0.976 18.112 19.000 0.146 0.000 0.822 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.836 122.130 121.300 -0.009 0.000 2.374 14 W HA -0.136 4.523 4.660 -0.001 0.000 0.288 14 W C 2.103 178.625 176.519 0.005 0.000 1.218 14 W CA 1.498 58.842 57.345 -0.002 0.000 1.245 14 W CB -0.479 28.946 29.460 -0.059 0.000 1.126 14 W HN 0.402 nan 8.180 nan 0.000 0.545 15 G N 1.182 110.044 108.800 0.103 0.000 2.476 15 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.218 15 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.218 15 G C 1.560 176.438 174.900 -0.035 0.000 1.164 15 G CA 1.068 46.191 45.100 0.038 0.000 0.768 15 G HN 0.071 nan 8.290 nan 0.000 0.560 16 K N 0.476 120.857 120.400 -0.032 0.000 2.147 16 K HA 0.020 4.339 4.320 -0.002 0.000 0.205 16 K C 2.582 179.136 176.600 -0.077 0.000 1.049 16 K CA 0.591 56.860 56.287 -0.030 0.000 0.936 16 K CB -1.000 31.503 32.500 0.007 0.000 0.722 16 K HN 0.312 nan 8.250 nan 0.000 0.446 17 V N 0.821 120.611 119.914 -0.208 0.000 2.287 17 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 17 V C 1.897 177.802 176.094 -0.316 0.000 1.053 17 V CA 1.857 63.944 62.300 -0.354 0.000 1.027 17 V CB -1.380 29.947 31.823 -0.827 0.000 0.646 17 V HN 0.572 nan 8.190 nan 0.000 0.447 18 G N 0.218 108.848 108.800 -0.284 0.000 2.672 18 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.324 18 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.324 18 G C 1.083 175.842 174.900 -0.236 0.000 1.286 18 G CA 0.842 45.836 45.100 -0.176 0.000 1.004 18 G HN 1.248 nan 8.290 nan 0.000 0.548 19 A N -0.946 121.726 122.820 -0.247 0.000 2.239 19 A HA 0.189 4.508 4.320 -0.002 0.000 0.209 19 A C 1.695 178.948 177.584 -0.552 0.000 1.171 19 A CA 1.864 53.693 52.037 -0.347 0.000 0.768 19 A CB -0.439 18.349 19.000 -0.354 0.000 0.790 19 A HN 0.703 nan 8.150 nan 0.000 0.478 20 H N -1.329 117.445 119.070 -0.492 0.000 2.551 20 H HA 0.272 4.827 4.556 -0.002 0.000 0.271 20 H C 2.305 177.067 175.328 -0.944 0.000 0.984 20 H CA 0.592 56.166 56.048 -0.790 0.000 1.164 20 H CB 0.045 29.056 29.762 -1.253 0.000 1.437 20 H HN 0.544 nan 8.280 nan 0.000 0.550 21 A N 1.327 123.802 122.820 -0.575 0.000 1.896 21 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 21 A C 2.743 180.221 177.584 -0.177 0.000 1.206 21 A CA 1.997 53.809 52.037 -0.374 0.000 0.647 21 A CB -1.310 17.582 19.000 -0.178 0.000 0.828 21 A HN 0.464 nan 8.150 nan 0.000 0.455 22 G N -0.232 108.480 108.800 -0.147 0.000 2.553 22 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.218 22 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.218 22 G C 1.516 176.384 174.900 -0.054 0.000 1.195 22 G CA 1.454 46.511 45.100 -0.071 0.000 0.779 22 G HN 0.816 nan 8.290 nan 0.000 0.577 23 E N -0.429 119.713 120.200 -0.097 0.000 2.110 23 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 23 E C 2.143 178.799 176.600 0.094 0.000 0.988 23 E CA 0.820 57.212 56.400 -0.013 0.000 0.804 23 E CB -0.515 29.182 29.700 -0.005 0.000 0.745 23 E HN 0.736 nan 8.360 nan 0.000 0.458 24 Y N 0.184 120.404 120.300 -0.134 0.000 2.373 24 Y HA 0.002 4.551 4.550 -0.002 0.000 0.293 24 Y C 2.593 178.453 175.900 -0.066 0.000 1.129 24 Y CA 0.004 58.002 58.100 -0.170 0.000 1.226 24 Y CB -0.016 38.283 38.460 -0.270 0.000 1.000 24 Y HN 0.238 nan 8.280 nan 0.000 0.549 25 G N 0.239 109.107 108.800 0.113 0.000 2.402 25 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.216 25 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.216 25 G C 1.850 176.775 174.900 0.041 0.000 1.162 25 G CA 0.843 45.993 45.100 0.083 0.000 0.777 25 G HN 0.413 nan 8.290 nan 0.000 0.539 26 A N 0.717 123.561 122.820 0.040 0.000 1.902 26 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 26 A C 2.144 179.737 177.584 0.016 0.000 1.181 26 A CA 2.037 54.093 52.037 0.031 0.000 0.623 26 A CB -0.494 18.522 19.000 0.026 0.000 0.818 26 A HN 0.469 nan 8.150 nan 0.000 0.443 27 E N -0.148 120.072 120.200 0.033 0.000 2.077 27 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 27 E C 2.137 178.732 176.600 -0.009 0.000 0.989 27 E CA 1.045 57.462 56.400 0.028 0.000 0.800 27 E CB -0.263 29.474 29.700 0.063 0.000 0.746 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 A N 0.948 123.761 122.820 -0.012 0.000 1.978 28 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 28 A C 2.172 179.686 177.584 -0.116 0.000 1.170 28 A CA 1.071 53.083 52.037 -0.042 0.000 0.636 28 A CB -0.564 18.432 19.000 -0.007 0.000 0.810 28 A HN 0.303 nan 8.150 nan 0.000 0.448 29 L N -1.191 119.935 121.223 -0.160 0.000 2.005 29 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 29 L C 2.683 179.252 176.870 -0.501 0.000 1.072 29 L CA 1.880 56.470 54.840 -0.417 0.000 0.744 29 L CB -0.513 41.383 42.059 -0.271 0.000 0.895 29 L HN 0.548 nan 8.230 nan 0.000 0.433 30 E N 0.174 120.283 120.200 -0.151 0.000 2.085 30 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 30 E C 2.346 178.950 176.600 0.006 0.000 0.994 30 E CA 1.207 57.623 56.400 0.026 0.000 0.801 30 E CB 0.103 29.848 29.700 0.076 0.000 0.743 30 E HN 0.296 nan 8.360 nan 0.000 0.453 31 R N -0.095 120.384 120.500 -0.035 0.000 2.091 31 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 31 R C 2.531 178.828 176.300 -0.004 0.000 1.136 31 R CA 1.752 57.841 56.100 -0.019 0.000 0.959 31 R CB -0.327 29.956 30.300 -0.027 0.000 0.856 31 R HN 0.349 nan 8.270 nan 0.000 0.437 32 M N -0.074 119.500 119.600 -0.044 0.000 2.132 32 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 32 M C 1.333 177.707 176.300 0.124 0.000 1.065 32 M CA 1.662 57.003 55.300 0.068 0.000 1.122 32 M CB 0.018 32.551 32.600 -0.112 0.000 1.365 32 M HN 0.018 nan 8.290 nan 0.000 0.411 33 F N 0.770 120.772 119.950 0.086 0.000 2.134 33 F HA -0.169 4.357 4.527 -0.002 0.000 0.299 33 F C 2.157 177.982 175.800 0.040 0.000 1.097 33 F CA 1.208 59.243 58.000 0.058 0.000 1.264 33 F CB -1.136 37.870 39.000 0.009 0.000 1.001 33 F HN 0.140 nan 8.300 nan 0.000 0.479 34 L N -1.290 120.040 121.223 0.179 0.000 2.072 34 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 34 L C 2.308 179.149 176.870 -0.049 0.000 1.079 34 L CA 1.349 56.227 54.840 0.062 0.000 0.752 34 L CB -0.731 41.352 42.059 0.039 0.000 0.906 34 L HN 0.065 nan 8.230 nan 0.000 0.436 35 S N -0.986 114.608 115.700 -0.176 0.000 2.425 35 S HA 0.075 4.544 4.470 -0.002 0.000 0.225 35 S C 0.369 174.560 174.600 -0.681 0.000 1.024 35 S CA 0.564 58.440 58.200 -0.539 0.000 0.951 35 S CB 0.098 62.770 63.200 -0.881 0.000 0.796 35 S HN 0.213 nan 8.310 nan 0.000 0.498 36 F N 0.811 120.822 119.950 0.100 0.000 2.660 36 F HA 0.392 4.919 4.527 -0.001 0.000 0.352 36 F C -2.421 173.470 175.800 0.152 0.000 1.257 36 F CA -2.141 55.923 58.000 0.107 0.000 1.200 36 F CB 1.224 40.282 39.000 0.096 0.000 1.473 36 F HN -0.073 nan 8.300 nan 0.000 0.561 37 P HA -0.168 nan 4.420 nan 0.000 0.221 37 P C 1.823 179.244 177.300 0.202 0.000 1.145 37 P CA 1.530 64.748 63.100 0.196 0.000 0.795 37 P CB -0.106 31.662 31.700 0.112 0.000 0.775 38 T N -3.618 111.064 114.554 0.214 0.000 2.962 38 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 38 T C 1.694 176.543 174.700 0.248 0.000 1.088 38 T CA 1.852 64.062 62.100 0.183 0.000 1.127 38 T CB -1.717 67.247 68.868 0.160 0.000 0.883 38 T HN 0.235 nan 8.240 nan 0.000 0.493 39 T N -0.339 114.429 114.554 0.356 0.000 3.007 39 T HA 0.075 4.424 4.350 -0.002 0.000 0.270 39 T C 1.837 176.903 174.700 0.609 0.000 1.107 39 T CA 0.603 63.004 62.100 0.502 0.000 1.118 39 T CB -0.442 68.687 68.868 0.435 0.000 0.889 39 T HN 0.423 nan 8.240 nan 0.000 0.506 40 K N 1.230 121.866 120.400 0.394 0.000 2.209 40 K HA -0.075 4.244 4.320 -0.002 0.000 0.204 40 K C 2.645 179.312 176.600 0.112 0.000 1.048 40 K CA 1.608 57.992 56.287 0.161 0.000 0.940 40 K CB -0.480 32.017 32.500 -0.005 0.000 0.729 40 K HN 0.697 nan 8.250 nan 0.000 0.451 41 T N -1.717 112.857 114.554 0.034 0.000 2.977 41 T HA -0.166 4.183 4.350 -0.002 0.000 0.271 41 T C 1.478 175.990 174.700 -0.315 0.000 1.105 41 T CA 0.985 62.982 62.100 -0.172 0.000 1.116 41 T CB -0.321 68.383 68.868 -0.272 0.000 0.878 41 T HN 0.200 nan 8.240 nan 0.000 0.509 42 Y N -0.169 120.135 120.300 0.006 0.000 2.511 42 Y HA 0.424 4.973 4.550 -0.001 0.000 0.279 42 Y C 0.486 176.108 175.900 -0.464 0.000 1.157 42 Y CA -0.755 57.197 58.100 -0.247 0.000 1.300 42 Y CB 0.133 38.362 38.460 -0.385 0.000 1.052 42 Y HN 0.251 nan 8.280 nan 0.000 0.529 43 F N 0.383 120.316 119.950 -0.028 0.000 2.761 43 F HA 0.336 4.862 4.527 -0.002 0.000 0.367 43 F C -1.742 174.017 175.800 -0.068 0.000 1.386 43 F CA -2.260 55.597 58.000 -0.238 0.000 1.177 43 F CB 0.561 39.165 39.000 -0.661 0.000 1.092 43 F HN -0.121 nan 8.300 nan 0.000 0.517 44 P HA -0.205 nan 4.420 nan 0.000 0.222 44 P C 1.122 178.566 177.300 0.241 0.000 1.147 44 P CA 1.670 64.866 63.100 0.161 0.000 0.790 44 P CB -0.107 31.635 31.700 0.070 0.000 0.780 45 H N -3.035 116.106 119.070 0.118 0.000 2.539 45 H HA 0.210 4.764 4.556 -0.002 0.000 0.267 45 H C 0.248 175.796 175.328 0.367 0.000 0.982 45 H CA -0.698 55.470 56.048 0.200 0.000 1.146 45 H CB -0.945 28.937 29.762 0.200 0.000 1.382 45 H HN 0.017 nan 8.280 nan 0.000 0.577 46 F N 1.950 121.744 119.950 -0.259 0.000 2.399 46 F HA 0.241 4.767 4.527 -0.002 0.000 0.328 46 F C 0.400 176.123 175.800 -0.128 0.000 1.084 46 F CA -1.799 56.064 58.000 -0.229 0.000 1.053 46 F CB 1.273 40.124 39.000 -0.249 0.000 1.209 46 F HN -0.015 nan 8.300 nan 0.000 0.502 47 D N 2.478 122.883 120.400 0.009 0.000 2.365 47 D HA 0.202 4.841 4.640 -0.002 0.000 0.237 47 D C 0.187 176.485 176.300 -0.003 0.000 1.190 47 D CA 0.103 54.095 54.000 -0.013 0.000 0.867 47 D CB 0.314 41.086 40.800 -0.047 0.000 1.050 47 D HN 0.464 nan 8.370 nan 0.000 0.491 48 L N 2.735 123.942 121.223 -0.026 0.000 2.653 48 L HA 0.120 4.459 4.340 -0.002 0.000 0.232 48 L C 1.008 177.882 176.870 0.007 0.000 1.169 48 L CA -0.370 54.433 54.840 -0.061 0.000 0.951 48 L CB -0.605 41.295 42.059 -0.265 0.000 1.181 48 L HN 0.322 nan 8.230 nan 0.000 0.460 49 S N -1.721 113.990 115.700 0.019 0.000 2.579 49 S HA 0.008 4.477 4.470 -0.002 0.000 0.275 49 S C 0.074 174.724 174.600 0.083 0.000 1.345 49 S CA -0.489 57.743 58.200 0.054 0.000 1.031 49 S CB 0.443 63.669 63.200 0.044 0.000 0.892 49 S HN 0.391 nan 8.310 nan 0.000 0.529 50 H N 1.005 120.092 119.070 0.028 0.000 3.107 50 H HA 0.378 4.933 4.556 -0.002 0.000 0.301 50 H C 1.508 176.852 175.328 0.027 0.000 0.981 50 H CA 1.406 57.475 56.048 0.035 0.000 1.443 50 H CB -0.514 29.265 29.762 0.028 0.000 1.479 50 H HN 1.234 nan 8.280 nan 0.000 0.564 51 G N 3.373 111.979 108.800 -0.324 0.000 2.132 51 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.234 51 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.234 51 G C 0.338 175.187 174.900 -0.084 0.000 0.989 51 G CA 0.254 45.222 45.100 -0.222 0.000 0.676 51 G HN 0.870 nan 8.290 nan 0.000 0.522 52 S N 0.039 115.705 115.700 -0.056 0.000 2.537 52 S HA 0.554 5.023 4.470 -0.002 0.000 0.286 52 S C 1.834 176.401 174.600 -0.053 0.000 1.299 52 S CA 0.764 58.940 58.200 -0.041 0.000 1.067 52 S CB 0.942 64.127 63.200 -0.024 0.000 0.864 52 S HN 1.630 nan 8.310 nan 0.000 0.494 53 A N 4.401 127.181 122.820 -0.066 0.000 2.014 53 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 53 A C 2.112 179.638 177.584 -0.098 0.000 1.163 53 A CA 1.288 53.285 52.037 -0.067 0.000 0.652 53 A CB -0.544 18.420 19.000 -0.060 0.000 0.808 53 A HN 0.927 nan 8.150 nan 0.000 0.449 54 Q N -0.582 119.108 119.800 -0.183 0.000 2.079 54 Q HA -0.102 4.237 4.340 -0.002 0.000 0.200 54 Q C 2.046 177.932 176.000 -0.191 0.000 0.974 54 Q CA 1.675 57.247 55.803 -0.384 0.000 0.840 54 Q CB -0.166 28.078 28.738 -0.823 0.000 0.898 54 Q HN 0.498 nan 8.270 nan 0.000 0.430 55 V N 0.955 120.854 119.914 -0.025 0.000 2.358 55 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 55 V C 2.119 178.285 176.094 0.120 0.000 1.047 55 V CA 1.407 63.804 62.300 0.162 0.000 1.035 55 V CB -0.430 31.494 31.823 0.169 0.000 0.658 55 V HN 0.236 nan 8.190 nan 0.000 0.452 56 K N 0.828 121.251 120.400 0.039 0.000 2.032 56 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 56 K C 2.276 178.902 176.600 0.043 0.000 1.048 56 K CA 1.716 58.017 56.287 0.023 0.000 0.927 56 K CB -1.166 31.328 32.500 -0.010 0.000 0.712 56 K HN 0.531 nan 8.250 nan 0.000 0.441 57 G N 0.211 109.036 108.800 0.042 0.000 2.421 57 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.216 57 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.216 57 G C 1.582 176.565 174.900 0.140 0.000 1.171 57 G CA 1.317 46.454 45.100 0.062 0.000 0.775 57 G HN 0.408 nan 8.290 nan 0.000 0.543 58 H N 0.566 119.711 119.070 0.125 0.000 2.363 58 H HA 0.077 4.632 4.556 -0.002 0.000 0.301 58 H C 2.709 178.136 175.328 0.164 0.000 1.074 58 H CA 1.621 57.807 56.048 0.230 0.000 1.354 58 H CB -0.523 29.514 29.762 0.458 0.000 1.397 58 H HN 0.230 nan 8.280 nan 0.000 0.516 59 G N 0.561 109.414 108.800 0.088 0.000 2.442 59 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.219 59 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.219 59 G C 1.720 176.617 174.900 -0.005 0.000 1.141 59 G CA 0.862 45.972 45.100 0.016 0.000 0.763 59 G HN 0.400 nan 8.290 nan 0.000 0.554 60 K N 0.618 121.024 120.400 0.010 0.000 2.057 60 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 60 K C 2.523 179.132 176.600 0.014 0.000 1.050 60 K CA 1.142 57.438 56.287 0.014 0.000 0.935 60 K CB -0.149 32.360 32.500 0.015 0.000 0.715 60 K HN 0.243 nan 8.250 nan 0.000 0.439 61 K N 0.294 120.688 120.400 -0.009 0.000 2.097 61 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 61 K C 2.065 178.649 176.600 -0.026 0.000 1.049 61 K CA 1.325 57.610 56.287 -0.004 0.000 0.933 61 K CB -0.137 32.377 32.500 0.023 0.000 0.717 61 K HN -0.004 nan 8.250 nan 0.000 0.442 62 V N 1.751 121.600 119.914 -0.108 0.000 2.358 62 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 62 V C 2.504 178.631 176.094 0.055 0.000 1.047 62 V CA 1.995 64.266 62.300 -0.048 0.000 1.035 62 V CB -0.759 31.005 31.823 -0.099 0.000 0.658 62 V HN 0.351 nan 8.190 nan 0.000 0.452 63 A N 0.025 122.904 122.820 0.099 0.000 1.883 63 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 63 A C 1.987 179.704 177.584 0.222 0.000 1.186 63 A CA 2.152 54.329 52.037 0.233 0.000 0.624 63 A CB -0.713 18.398 19.000 0.184 0.000 0.822 63 A HN 0.527 nan 8.150 nan 0.000 0.444 64 D N -0.025 120.453 120.400 0.130 0.000 2.149 64 D HA -0.068 4.571 4.640 -0.002 0.000 0.198 64 D C 2.189 178.541 176.300 0.087 0.000 0.990 64 D CA 1.559 55.626 54.000 0.112 0.000 0.839 64 D CB -0.382 40.465 40.800 0.078 0.000 0.948 64 D HN 0.441 nan 8.370 nan 0.000 0.460 65 A N 0.309 123.168 122.820 0.064 0.000 1.930 65 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 65 A C 2.364 179.942 177.584 -0.011 0.000 1.175 65 A CA 0.711 52.770 52.037 0.037 0.000 0.627 65 A CB -0.639 18.387 19.000 0.043 0.000 0.815 65 A HN 0.197 nan 8.150 nan 0.000 0.443 66 L N -0.739 120.462 121.223 -0.037 0.000 2.056 66 L HA -0.151 4.187 4.340 -0.002 0.000 0.207 66 L C 2.763 179.412 176.870 -0.368 0.000 1.078 66 L CA 1.765 56.474 54.840 -0.218 0.000 0.749 66 L CB -0.903 40.986 42.059 -0.285 0.000 0.901 66 L HN 0.335 nan 8.230 nan 0.000 0.433 67 T N -0.733 113.717 114.554 -0.172 0.000 2.759 67 T HA -0.208 4.141 4.350 -0.002 0.000 0.269 67 T C 1.654 176.333 174.700 -0.035 0.000 1.042 67 T CA 1.789 63.861 62.100 -0.046 0.000 1.140 67 T CB -0.320 68.739 68.868 0.318 0.000 0.864 67 T HN 0.283 nan 8.240 nan 0.000 0.455 68 N N 0.935 119.647 118.700 0.021 0.000 2.270 68 N HA 0.040 4.779 4.740 -0.002 0.000 0.181 68 N C 1.838 177.415 175.510 0.110 0.000 1.016 68 N CA 1.080 54.185 53.050 0.092 0.000 0.870 68 N CB -0.284 38.267 38.487 0.108 0.000 0.979 68 N HN 0.355 nan 8.380 nan 0.000 0.431 69 A N -0.341 122.504 122.820 0.042 0.000 1.968 69 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 69 A C 2.241 179.890 177.584 0.110 0.000 1.169 69 A CA 1.103 53.194 52.037 0.090 0.000 0.638 69 A CB -0.578 18.445 19.000 0.040 0.000 0.812 69 A HN 0.160 nan 8.150 nan 0.000 0.446 70 V N -0.084 119.810 119.914 -0.032 0.000 2.358 70 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 70 V C 2.990 179.016 176.094 -0.113 0.000 1.047 70 V CA 1.764 63.963 62.300 -0.168 0.000 1.035 70 V CB -1.193 30.389 31.823 -0.401 0.000 0.658 70 V HN 0.574 nan 8.190 nan 0.000 0.452 71 A N -1.375 121.376 122.820 -0.116 0.000 2.070 71 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 71 A C 1.627 178.950 177.584 -0.434 0.000 1.159 71 A CA 1.382 53.275 52.037 -0.240 0.000 0.656 71 A CB -0.458 18.406 19.000 -0.227 0.000 0.800 71 A HN 0.713 nan 8.150 nan 0.000 0.453 72 H N -1.620 117.451 119.070 0.002 0.000 2.562 72 H HA 0.193 4.748 4.556 -0.002 0.000 0.249 72 H C 1.256 176.595 175.328 0.020 0.000 1.195 72 H CA 0.046 56.100 56.048 0.009 0.000 0.938 72 H CB 0.253 30.020 29.762 0.009 0.000 1.891 72 H HN 0.199 nan 8.280 nan 0.000 0.595 73 V N 0.744 120.701 119.914 0.072 0.000 2.527 73 V HA -0.228 3.891 4.120 -0.002 0.000 0.255 73 V C 1.244 177.381 176.094 0.072 0.000 1.081 73 V CA 2.107 64.455 62.300 0.080 0.000 1.092 73 V CB 0.051 31.885 31.823 0.017 0.000 0.673 73 V HN 0.453 nan 8.190 nan 0.000 0.470 74 D N -0.950 119.487 120.400 0.063 0.000 2.339 74 D HA 0.065 4.704 4.640 -0.002 0.000 0.217 74 D C 0.397 176.731 176.300 0.057 0.000 1.050 74 D CA 0.538 54.568 54.000 0.051 0.000 0.856 74 D CB 0.481 41.303 40.800 0.037 0.000 0.922 74 D HN 0.542 nan 8.370 nan 0.000 0.518 75 D N -0.154 120.292 120.400 0.078 0.000 3.118 75 D HA 0.126 4.765 4.640 -0.002 0.000 0.352 75 D C 1.373 177.695 176.300 0.038 0.000 1.498 75 D CA -0.096 53.935 54.000 0.051 0.000 0.759 75 D CB 0.065 40.900 40.800 0.059 0.000 1.251 75 D HN -0.196 nan 8.370 nan 0.000 0.504 76 M N 0.045 119.670 119.600 0.041 0.000 2.108 76 M HA -0.036 4.443 4.480 -0.002 0.000 0.261 76 M C -0.861 175.427 176.300 -0.019 0.000 1.066 76 M CA 1.824 57.136 55.300 0.020 0.000 1.107 76 M CB -0.928 31.681 32.600 0.016 0.000 1.356 76 M HN 0.117 nan 8.290 nan 0.000 0.406 77 P HA -0.129 nan 4.420 nan 0.000 0.215 77 P C 0.754 178.035 177.300 -0.032 0.000 1.153 77 P CA 1.249 64.329 63.100 -0.033 0.000 0.853 77 P CB -0.191 31.492 31.700 -0.028 0.000 0.788 78 N N -0.708 117.972 118.700 -0.033 0.000 2.251 78 N HA -0.027 4.712 4.740 -0.002 0.000 0.181 78 N C 1.770 177.236 175.510 -0.074 0.000 1.019 78 N CA 1.296 54.318 53.050 -0.046 0.000 0.862 78 N CB -0.888 37.571 38.487 -0.046 0.000 0.992 78 N HN 0.025 nan 8.380 nan 0.000 0.429 79 A N 1.191 123.954 122.820 -0.096 0.000 1.978 79 A HA -0.035 4.284 4.320 -0.002 0.000 0.220 79 A C 2.021 179.567 177.584 -0.064 0.000 1.170 79 A CA 1.037 52.990 52.037 -0.140 0.000 0.636 79 A CB -0.463 18.466 19.000 -0.118 0.000 0.810 79 A HN 0.224 nan 8.150 nan 0.000 0.448 80 L N -1.234 119.966 121.223 -0.039 0.000 2.640 80 L HA 0.091 4.430 4.340 -0.002 0.000 0.230 80 L C 2.239 179.103 176.870 -0.009 0.000 1.123 80 L CA 0.201 55.028 54.840 -0.022 0.000 0.900 80 L CB -0.021 42.016 42.059 -0.038 0.000 1.146 80 L HN 0.337 nan 8.230 nan 0.000 0.484 81 S N 1.052 116.744 115.700 -0.013 0.000 2.390 81 S HA -0.354 4.115 4.470 -0.002 0.000 0.234 81 S C 2.202 176.816 174.600 0.022 0.000 1.063 81 S CA 2.141 60.341 58.200 -0.000 0.000 1.108 81 S CB -0.019 63.178 63.200 -0.004 0.000 0.975 81 S HN 0.585 nan 8.310 nan 0.000 0.442 82 A N 0.290 123.126 122.820 0.027 0.000 1.908 82 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 82 A C 2.072 179.699 177.584 0.072 0.000 1.181 82 A CA 1.555 53.619 52.037 0.045 0.000 0.627 82 A CB -0.634 18.389 19.000 0.039 0.000 0.818 82 A HN 0.480 nan 8.150 nan 0.000 0.445 83 L N -0.608 120.668 121.223 0.089 0.000 2.217 83 L HA 0.005 4.344 4.340 -0.002 0.000 0.211 83 L C 2.661 179.669 176.870 0.230 0.000 1.107 83 L CA 2.008 56.955 54.840 0.178 0.000 0.783 83 L CB -0.548 41.599 42.059 0.147 0.000 0.919 83 L HN 0.388 nan 8.230 nan 0.000 0.442 84 S N -1.171 114.588 115.700 0.098 0.000 2.387 84 S HA -0.151 4.318 4.470 -0.002 0.000 0.226 84 S C 1.690 176.299 174.600 0.016 0.000 1.026 84 S CA 1.237 59.468 58.200 0.051 0.000 0.972 84 S CB -0.185 63.013 63.200 -0.003 0.000 0.814 84 S HN 0.471 nan 8.310 nan 0.000 0.477 85 D N 1.090 121.495 120.400 0.008 0.000 2.084 85 D HA -0.057 4.582 4.640 -0.002 0.000 0.196 85 D C 1.989 178.249 176.300 -0.066 0.000 0.985 85 D CA 1.012 54.992 54.000 -0.034 0.000 0.826 85 D CB -0.530 40.330 40.800 0.100 0.000 0.978 85 D HN 0.376 nan 8.370 nan 0.000 0.456 86 L N 0.526 121.759 121.223 0.016 0.000 2.012 86 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 86 L C 2.170 178.968 176.870 -0.121 0.000 1.073 86 L CA 1.902 56.720 54.840 -0.036 0.000 0.748 86 L CB -0.384 41.655 42.059 -0.033 0.000 0.891 86 L HN 0.053 nan 8.230 nan 0.000 0.431 87 H N -0.775 118.284 119.070 -0.018 0.000 2.357 87 H HA 0.012 4.567 4.556 -0.001 0.000 0.301 87 H C 2.177 177.376 175.328 -0.215 0.000 1.082 87 H CA 1.470 57.536 56.048 0.030 0.000 1.342 87 H CB -0.316 29.589 29.762 0.239 0.000 1.389 87 H HN 0.524 nan 8.280 nan 0.000 0.511 88 A N 0.029 122.668 122.820 -0.301 0.000 1.930 88 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 88 A C 1.570 178.769 177.584 -0.642 0.000 1.175 88 A CA 1.740 53.300 52.037 -0.795 0.000 0.627 88 A CB -0.451 18.133 19.000 -0.694 0.000 0.815 88 A HN 0.573 nan 8.150 nan 0.000 0.443 89 H N -2.160 116.802 119.070 -0.179 0.000 2.516 89 H HA 0.181 4.736 4.556 -0.002 0.000 0.284 89 H C 2.025 177.285 175.328 -0.114 0.000 0.999 89 H CA 1.037 57.008 56.048 -0.130 0.000 1.303 89 H CB 0.427 30.143 29.762 -0.076 0.000 1.452 89 H HN 0.434 nan 8.280 nan 0.000 0.530 90 K N 0.948 121.333 120.400 -0.025 0.000 2.274 90 K HA 0.081 4.400 4.320 -0.002 0.000 0.219 90 K C 1.743 178.293 176.600 -0.083 0.000 1.058 90 K CA 0.195 56.454 56.287 -0.047 0.000 0.920 90 K CB 0.183 32.658 32.500 -0.042 0.000 1.124 90 K HN 0.084 nan 8.250 nan 0.000 0.464 91 L N 1.031 122.180 121.223 -0.124 0.000 2.046 91 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 91 L C 0.786 177.634 176.870 -0.037 0.000 1.077 91 L CA 0.967 55.740 54.840 -0.111 0.000 0.747 91 L CB -0.501 41.434 42.059 -0.207 0.000 0.896 91 L HN 0.305 nan 8.230 nan 0.000 0.432 92 R N -0.329 120.119 120.500 -0.087 0.000 3.322 92 R HA -0.144 4.195 4.340 -0.002 0.000 0.253 92 R C -0.543 175.840 176.300 0.138 0.000 0.987 92 R CA -0.117 55.924 56.100 -0.100 0.000 0.666 92 R CB -1.901 28.345 30.300 -0.090 0.000 1.072 92 R HN 0.106 nan 8.270 nan 0.000 0.447 93 V N 1.070 121.095 119.914 0.185 0.000 2.599 93 V HA -0.049 4.070 4.120 -0.002 0.000 0.300 93 V C 1.260 177.535 176.094 0.302 0.000 1.034 93 V CA 0.144 62.421 62.300 -0.037 0.000 1.115 93 V CB 0.927 32.581 31.823 -0.281 0.000 0.934 93 V HN 0.236 nan 8.190 nan 0.000 0.485 94 D N 6.697 127.232 120.400 0.225 0.000 2.455 94 D HA 0.049 4.687 4.640 -0.002 0.000 0.241 94 D C -1.494 174.935 176.300 0.216 0.000 1.138 94 D CA -1.280 52.880 54.000 0.267 0.000 0.877 94 D CB 1.897 42.841 40.800 0.239 0.000 1.187 94 D HN 0.260 nan 8.370 nan 0.000 0.451 95 P HA -0.183 nan 4.420 nan 0.000 0.217 95 P C 1.553 178.941 177.300 0.146 0.000 1.148 95 P CA 1.036 64.160 63.100 0.041 0.000 0.834 95 P CB -0.071 31.512 31.700 -0.194 0.000 0.783 96 V N -2.512 117.450 119.914 0.080 0.000 2.720 96 V HA -0.221 3.898 4.120 -0.002 0.000 0.256 96 V C 1.513 177.614 176.094 0.011 0.000 1.082 96 V CA 2.073 64.395 62.300 0.037 0.000 1.101 96 V CB -1.969 29.865 31.823 0.019 0.000 0.693 96 V HN 0.019 nan 8.190 nan 0.000 0.479 97 N N 0.343 119.046 118.700 0.005 0.000 2.459 97 N HA 0.080 4.819 4.740 -0.002 0.000 0.181 97 N C 1.341 176.709 175.510 -0.237 0.000 1.046 97 N CA 1.332 54.297 53.050 -0.141 0.000 0.904 97 N CB -0.476 37.886 38.487 -0.209 0.000 0.964 97 N HN 0.571 nan 8.380 nan 0.000 0.444 98 F N 1.475 121.347 119.950 -0.129 0.000 2.134 98 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 98 F C 2.280 178.014 175.800 -0.111 0.000 1.097 98 F CA 1.015 58.937 58.000 -0.130 0.000 1.264 98 F CB -0.207 38.692 39.000 -0.168 0.000 1.001 98 F HN 0.067 nan 8.300 nan 0.000 0.479 99 K N 0.897 121.321 120.400 0.041 0.000 2.147 99 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 99 K C 1.653 178.205 176.600 -0.080 0.000 1.049 99 K CA 1.678 57.955 56.287 -0.017 0.000 0.936 99 K CB -0.710 31.768 32.500 -0.036 0.000 0.722 99 K HN 0.308 nan 8.250 nan 0.000 0.446 100 L N 0.157 121.260 121.223 -0.200 0.000 2.072 100 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 100 L C 2.487 179.281 176.870 -0.128 0.000 1.079 100 L CA 0.520 55.127 54.840 -0.390 0.000 0.752 100 L CB -0.513 41.179 42.059 -0.612 0.000 0.906 100 L HN 0.218 nan 8.230 nan 0.000 0.436 101 L N -0.574 120.589 121.223 -0.101 0.000 2.044 101 L HA -0.106 4.233 4.340 -0.002 0.000 0.205 101 L C 2.613 179.489 176.870 0.010 0.000 1.075 101 L CA 1.631 56.439 54.840 -0.054 0.000 0.747 101 L CB -0.512 41.481 42.059 -0.109 0.000 0.903 101 L HN 0.045 nan 8.230 nan 0.000 0.435 102 S N -0.860 114.855 115.700 0.024 0.000 2.368 102 S HA -0.363 4.106 4.470 -0.002 0.000 0.226 102 S C 1.964 176.626 174.600 0.104 0.000 1.044 102 S CA 1.828 60.069 58.200 0.069 0.000 1.062 102 S CB -0.777 62.465 63.200 0.070 0.000 0.931 102 S HN 0.785 nan 8.310 nan 0.000 0.440 103 H N 0.519 119.610 119.070 0.035 0.000 2.319 103 H HA -0.125 4.430 4.556 -0.002 0.000 0.297 103 H C 2.153 177.533 175.328 0.086 0.000 1.097 103 H CA 1.966 58.058 56.048 0.074 0.000 1.285 103 H CB -0.797 29.008 29.762 0.072 0.000 1.368 103 H HN 0.416 nan 8.280 nan 0.000 0.495 104 C N -0.073 119.217 119.300 -0.017 0.000 2.432 104 C HA -0.034 4.425 4.460 -0.002 0.000 0.280 104 C C 2.749 177.686 174.990 -0.090 0.000 1.353 104 C CA 0.441 59.418 59.018 -0.068 0.000 1.766 104 C CB -1.137 26.635 27.740 0.054 0.000 1.924 104 C HN 0.531 nan 8.230 nan 0.000 0.509 105 L N 0.292 121.496 121.223 -0.032 0.000 2.072 105 L HA 0.027 4.366 4.340 -0.002 0.000 0.205 105 L C 2.322 179.181 176.870 -0.017 0.000 1.079 105 L CA 1.608 56.460 54.840 0.021 0.000 0.752 105 L CB -0.971 41.145 42.059 0.094 0.000 0.906 105 L HN 0.295 nan 8.230 nan 0.000 0.436 106 L N -1.901 119.299 121.223 -0.039 0.000 2.083 106 L HA -0.195 4.143 4.340 -0.002 0.000 0.209 106 L C 2.398 179.057 176.870 -0.352 0.000 1.083 106 L CA 0.756 55.545 54.840 -0.086 0.000 0.752 106 L CB -0.434 41.648 42.059 0.038 0.000 0.899 106 L HN 0.081 nan 8.230 nan 0.000 0.433 107 V N -0.546 119.162 119.914 -0.344 0.000 2.358 107 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 107 V C 2.543 178.441 176.094 -0.327 0.000 1.047 107 V CA 2.264 64.347 62.300 -0.361 0.000 1.035 107 V CB -0.618 31.011 31.823 -0.325 0.000 0.658 107 V HN 0.480 nan 8.190 nan 0.000 0.452 108 T N 0.596 115.008 114.554 -0.236 0.000 2.708 108 T HA -0.146 4.203 4.350 -0.002 0.000 0.266 108 T C 1.900 176.448 174.700 -0.254 0.000 1.037 108 T CA 1.624 63.616 62.100 -0.181 0.000 1.146 108 T CB -0.324 68.478 68.868 -0.110 0.000 0.865 108 T HN 0.284 nan 8.240 nan 0.000 0.435 109 L N 0.822 121.868 121.223 -0.296 0.000 2.017 109 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 109 L C 3.116 179.695 176.870 -0.485 0.000 1.073 109 L CA 1.271 55.928 54.840 -0.305 0.000 0.745 109 L CB -0.786 41.206 42.059 -0.111 0.000 0.894 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 A N 0.184 122.455 122.820 -0.914 0.000 1.908 110 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 110 A C 2.449 179.737 177.584 -0.493 0.000 1.181 110 A CA 1.929 53.322 52.037 -1.074 0.000 0.627 110 A CB -0.743 17.521 19.000 -1.226 0.000 0.818 110 A HN 0.423 nan 8.150 nan 0.000 0.445 111 A N -2.390 120.172 122.820 -0.430 0.000 2.119 111 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 111 A C 1.869 179.146 177.584 -0.510 0.000 1.153 111 A CA 1.320 53.114 52.037 -0.404 0.000 0.692 111 A CB -0.559 18.196 19.000 -0.408 0.000 0.799 111 A HN 0.695 nan 8.150 nan 0.000 0.458 112 H N -1.754 117.083 119.070 -0.388 0.000 2.855 112 H HA 0.324 4.879 4.556 -0.002 0.000 0.259 112 H C -0.104 175.089 175.328 -0.225 0.000 0.972 112 H CA 0.291 56.112 56.048 -0.379 0.000 1.213 112 H CB 0.533 29.828 29.762 -0.778 0.000 1.451 112 H HN 0.299 nan 8.280 nan 0.000 0.484 113 L N 3.135 124.316 121.223 -0.071 0.000 2.784 113 L HA 0.205 4.544 4.340 -0.002 0.000 0.241 113 L C -1.708 175.182 176.870 0.034 0.000 1.352 113 L CA -1.274 53.567 54.840 0.001 0.000 0.911 113 L CB 1.318 43.409 42.059 0.054 0.000 1.227 113 L HN -0.048 nan 8.230 nan 0.000 0.501 114 P HA -0.207 nan 4.420 nan 0.000 0.215 114 P C 1.475 178.814 177.300 0.065 0.000 1.153 114 P CA 1.484 64.601 63.100 0.027 0.000 0.853 114 P CB 0.511 32.203 31.700 -0.013 0.000 0.788 115 A N 0.858 123.705 122.820 0.045 0.000 1.930 115 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 115 A C 2.121 179.741 177.584 0.059 0.000 1.175 115 A CA 1.465 53.527 52.037 0.043 0.000 0.627 115 A CB -0.808 18.208 19.000 0.026 0.000 0.815 115 A HN 0.207 nan 8.150 nan 0.000 0.443 116 E N -1.118 119.130 120.200 0.081 0.000 2.250 116 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 116 E C 0.312 176.981 176.600 0.116 0.000 0.986 116 E CA 0.045 56.496 56.400 0.087 0.000 0.849 116 E CB -0.453 29.300 29.700 0.089 0.000 0.797 116 E HN 0.523 nan 8.360 nan 0.000 0.482 117 F N 4.342 124.294 119.950 0.003 0.000 2.625 117 F HA 0.008 4.534 4.527 -0.001 0.000 0.373 117 F C 0.663 176.480 175.800 0.029 0.000 1.158 117 F CA -0.134 57.868 58.000 0.003 0.000 1.354 117 F CB -0.594 38.383 39.000 -0.039 0.000 1.692 117 F HN -0.197 nan 8.300 nan 0.000 0.634 118 T N -0.095 114.384 114.554 -0.125 0.000 2.849 118 T HA 0.272 4.621 4.350 -0.002 0.000 0.284 118 T C -1.515 173.074 174.700 -0.184 0.000 1.004 118 T CA -1.737 60.305 62.100 -0.097 0.000 1.021 118 T CB 1.465 70.305 68.868 -0.046 0.000 1.013 118 T HN 0.035 nan 8.240 nan 0.000 0.527 119 P HA -0.063 nan 4.420 nan 0.000 0.216 119 P C 1.633 178.865 177.300 -0.114 0.000 1.153 119 P CA 1.669 64.715 63.100 -0.090 0.000 0.858 119 P CB -0.325 31.344 31.700 -0.052 0.000 0.789 120 A N -0.784 121.983 122.820 -0.089 0.000 1.877 120 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 120 A C 2.367 179.905 177.584 -0.076 0.000 1.186 120 A CA 1.793 53.788 52.037 -0.070 0.000 0.620 120 A CB -1.629 17.343 19.000 -0.047 0.000 0.822 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.484 119.366 119.914 -0.107 0.000 2.358 121 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 121 V C 2.417 178.422 176.094 -0.149 0.000 1.047 121 V CA 2.255 64.490 62.300 -0.109 0.000 1.035 121 V CB -1.031 30.732 31.823 -0.100 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.214 118.980 119.070 -0.507 0.000 2.319 122 H HA -0.223 4.332 4.556 -0.001 0.000 0.297 122 H C 2.238 177.472 175.328 -0.158 0.000 1.097 122 H CA 1.579 57.279 56.048 -0.579 0.000 1.285 122 H CB 0.072 29.419 29.762 -0.692 0.000 1.368 122 H HN 0.423 nan 8.280 nan 0.000 0.495 123 A N 0.003 122.799 122.820 -0.040 0.000 1.902 123 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 123 A C 2.597 180.201 177.584 0.034 0.000 1.181 123 A CA 1.752 53.761 52.037 -0.046 0.000 0.623 123 A CB -0.733 18.217 19.000 -0.083 0.000 0.818 123 A HN 0.495 nan 8.150 nan 0.000 0.443 124 S N -0.256 115.464 115.700 0.033 0.000 2.368 124 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 124 S C 1.828 176.509 174.600 0.135 0.000 1.029 124 S CA 1.273 59.508 58.200 0.059 0.000 0.988 124 S CB -0.392 62.820 63.200 0.020 0.000 0.838 124 S HN 0.499 nan 8.310 nan 0.000 0.462 125 L N 0.923 122.246 121.223 0.166 0.000 2.141 125 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 125 L C 2.309 179.366 176.870 0.312 0.000 1.094 125 L CA 1.385 56.392 54.840 0.278 0.000 0.763 125 L CB -0.481 41.752 42.059 0.291 0.000 0.908 125 L HN 0.306 nan 8.230 nan 0.000 0.437 126 D N 0.053 120.607 120.400 0.256 0.000 2.103 126 D HA -0.168 4.471 4.640 -0.002 0.000 0.199 126 D C 2.155 178.544 176.300 0.147 0.000 0.978 126 D CA 1.240 55.369 54.000 0.215 0.000 0.829 126 D CB 0.220 41.154 40.800 0.224 0.000 0.981 126 D HN 0.059 nan 8.370 nan 0.000 0.464 127 K N -0.618 119.859 120.400 0.127 0.000 2.063 127 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 127 K C 2.058 178.730 176.600 0.120 0.000 1.048 127 K CA 1.053 57.396 56.287 0.094 0.000 0.928 127 K CB -0.375 32.170 32.500 0.075 0.000 0.713 127 K HN 0.188 nan 8.250 nan 0.000 0.442 128 F N 1.993 121.953 119.950 0.018 0.000 2.046 128 F HA -0.199 4.326 4.527 -0.003 0.000 0.297 128 F C 1.767 177.562 175.800 -0.007 0.000 1.123 128 F CA 1.455 59.455 58.000 -0.001 0.000 1.199 128 F CB -0.428 38.574 39.000 0.004 0.000 0.972 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 L N 0.101 121.251 121.223 -0.123 0.000 2.079 129 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 129 L C 2.783 179.553 176.870 -0.167 0.000 1.081 129 L CA 1.182 55.898 54.840 -0.208 0.000 0.752 129 L CB -1.233 40.834 42.059 0.013 0.000 0.896 129 L HN 0.311 nan 8.230 nan 0.000 0.433 130 A N -0.871 121.900 122.820 -0.081 0.000 1.933 130 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 130 A C 2.504 180.007 177.584 -0.134 0.000 1.175 130 A CA 2.008 53.998 52.037 -0.078 0.000 0.628 130 A CB -0.450 18.531 19.000 -0.032 0.000 0.814 130 A HN 0.373 nan 8.150 nan 0.000 0.444 131 S N -0.595 115.009 115.700 -0.159 0.000 2.371 131 S HA -0.077 4.391 4.470 -0.002 0.000 0.224 131 S C 1.894 176.349 174.600 -0.241 0.000 1.029 131 S CA 1.196 59.296 58.200 -0.166 0.000 0.978 131 S CB -0.336 62.796 63.200 -0.113 0.000 0.833 131 S HN 0.332 nan 8.310 nan 0.000 0.466 132 V N 1.828 121.524 119.914 -0.362 0.000 2.295 132 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 132 V C 2.437 178.365 176.094 -0.278 0.000 1.049 132 V CA 1.915 63.999 62.300 -0.361 0.000 1.024 132 V CB -0.938 30.589 31.823 -0.494 0.000 0.648 132 V HN 0.422 nan 8.190 nan 0.000 0.447 133 S N -0.347 115.203 115.700 -0.250 0.000 2.370 133 S HA -0.229 4.240 4.470 -0.002 0.000 0.226 133 S C 2.064 176.391 174.600 -0.456 0.000 1.033 133 S CA 2.053 60.067 58.200 -0.309 0.000 1.011 133 S CB -0.460 62.652 63.200 -0.147 0.000 0.852 133 S HN 0.700 nan 8.310 nan 0.000 0.457 134 T N 1.897 116.262 114.554 -0.315 0.000 2.746 134 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 134 T C 1.941 176.480 174.700 -0.267 0.000 1.039 134 T CA 1.168 63.102 62.100 -0.277 0.000 1.142 134 T CB -0.384 68.375 68.868 -0.182 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.605 121.379 119.914 -0.234 0.000 2.261 135 V HA -0.091 4.027 4.120 -0.002 0.000 0.246 135 V C 2.487 178.456 176.094 -0.208 0.000 1.047 135 V CA 1.433 63.624 62.300 -0.182 0.000 1.015 135 V CB -0.637 31.099 31.823 -0.146 0.000 0.642 135 V HN 0.450 nan 8.190 nan 0.000 0.446 136 L N -0.401 120.645 121.223 -0.296 0.000 2.265 136 L HA -0.149 4.190 4.340 -0.002 0.000 0.215 136 L C 2.170 178.829 176.870 -0.352 0.000 1.117 136 L CA 1.584 56.229 54.840 -0.325 0.000 0.782 136 L CB -0.565 41.245 42.059 -0.413 0.000 0.914 136 L HN 0.365 nan 8.230 nan 0.000 0.441 137 T N -1.878 112.362 114.554 -0.524 0.000 3.054 137 T HA 0.007 4.356 4.350 -0.002 0.000 0.255 137 T C 1.849 176.370 174.700 -0.298 0.000 1.035 137 T CA 0.698 62.392 62.100 -0.675 0.000 0.941 137 T CB 0.257 68.552 68.868 -0.955 0.000 1.026 137 T HN 0.447 nan 8.240 nan 0.000 0.533 138 S N 1.786 117.385 115.700 -0.168 0.000 2.419 138 S HA -0.036 4.433 4.470 -0.002 0.000 0.233 138 S C 1.502 176.099 174.600 -0.005 0.000 1.016 138 S CA 0.830 58.977 58.200 -0.088 0.000 0.974 138 S CB -0.283 62.867 63.200 -0.083 0.000 0.786 138 S HN 0.405 nan 8.310 nan 0.000 0.492 139 K N -0.262 120.166 120.400 0.047 0.000 2.437 139 K HA 0.320 4.639 4.320 -0.002 0.000 0.205 139 K C 0.550 177.206 176.600 0.093 0.000 1.026 139 K CA -0.222 56.096 56.287 0.053 0.000 1.153 139 K CB -0.057 32.439 32.500 -0.007 0.000 0.863 139 K HN 0.419 nan 8.250 nan 0.000 0.502 140 Y N 1.788 122.036 120.300 -0.087 0.000 2.224 140 Y HA -0.210 4.339 4.550 -0.001 0.000 0.289 140 Y C 1.137 177.032 175.900 -0.007 0.000 1.146 140 Y CA 0.702 58.767 58.100 -0.058 0.000 1.182 140 Y CB 0.321 38.744 38.460 -0.061 0.000 0.983 140 Y HN 0.127 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.586 120.500 0.143 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.152 56.100 0.087 0.000 0.921 141 R CB 0.000 30.347 30.300 0.079 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535