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 1y8h_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS 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 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 L N 2.251 123.483 121.223 0.016 0.000 2.281 2 L HA 0.623 4.963 4.340 0.000 0.000 0.285 2 L C 1.052 177.930 176.870 0.013 0.000 1.074 2 L CA 0.378 55.233 54.840 0.025 0.000 0.817 2 L CB 1.618 43.705 42.059 0.047 0.000 1.168 2 L HN 0.504 nan 8.230 nan 0.000 0.434 3 S N 2.481 118.186 115.700 0.009 0.000 2.634 3 S HA 0.259 4.730 4.470 0.000 0.000 0.254 3 S C 1.239 175.839 174.600 0.000 0.000 1.299 3 S CA 0.415 58.616 58.200 0.002 0.000 0.974 3 S CB 1.248 64.448 63.200 -0.000 0.000 1.001 3 S HN 0.704 nan 8.310 nan 0.000 0.584 4 A N 0.802 123.621 122.820 -0.003 0.000 1.872 4 A HA 0.262 4.582 4.320 0.000 0.000 0.214 4 A C 2.228 179.807 177.584 -0.008 0.000 1.187 4 A CA 1.516 53.550 52.037 -0.006 0.000 0.614 4 A CB -1.401 17.595 19.000 -0.006 0.000 0.826 4 A HN 1.099 nan 8.150 nan 0.000 0.442 5 A N -0.717 122.100 122.820 -0.006 0.000 2.167 5 A HA -0.004 4.316 4.320 0.000 0.000 0.214 5 A C 1.587 179.167 177.584 -0.006 0.000 1.151 5 A CA 1.221 53.255 52.037 -0.006 0.000 0.735 5 A CB -0.293 18.703 19.000 -0.005 0.000 0.802 5 A HN 0.469 nan 8.150 nan 0.000 0.467 6 D N 0.277 120.676 120.400 -0.003 0.000 2.137 6 D HA -0.085 4.555 4.640 0.000 0.000 0.202 6 D C 1.736 178.028 176.300 -0.013 0.000 0.970 6 D CA 1.049 55.050 54.000 0.002 0.000 0.837 6 D CB -0.097 40.712 40.800 0.016 0.000 0.981 6 D HN 0.437 nan 8.370 nan 0.000 0.475 7 K N 0.474 120.863 120.400 -0.018 0.000 2.020 7 K HA -0.141 4.179 4.320 0.000 0.000 0.212 7 K C 2.293 178.864 176.600 -0.049 0.000 1.050 7 K CA 1.944 58.206 56.287 -0.042 0.000 0.929 7 K CB -0.447 32.034 32.500 -0.031 0.000 0.714 7 K HN 0.199 nan 8.250 nan 0.000 0.443 8 T N -0.110 114.427 114.554 -0.029 0.000 2.684 8 T HA -0.192 4.158 4.350 0.000 0.000 0.267 8 T C 1.657 176.347 174.700 -0.016 0.000 1.036 8 T CA 1.777 63.864 62.100 -0.021 0.000 1.148 8 T CB -0.694 68.167 68.868 -0.012 0.000 0.863 8 T HN 0.296 nan 8.240 nan 0.000 0.436 9 N N 0.934 119.626 118.700 -0.013 0.000 2.043 9 N HA -0.107 4.633 4.740 0.000 0.000 0.193 9 N C 1.943 177.452 175.510 -0.001 0.000 1.037 9 N CA 1.378 54.427 53.050 -0.002 0.000 0.851 9 N CB -0.436 38.051 38.487 0.001 0.000 1.027 9 N HN 0.194 nan 8.380 nan 0.000 0.422 10 V N 1.701 121.588 119.914 -0.045 0.000 2.220 10 V HA -0.275 3.845 4.120 0.000 0.000 0.246 10 V C 2.131 178.184 176.094 -0.069 0.000 1.049 10 V CA 1.720 63.950 62.300 -0.117 0.000 1.003 10 V CB -0.547 31.077 31.823 -0.331 0.000 0.634 10 V HN 0.275 nan 8.190 nan 0.000 0.444 11 K N 0.006 120.356 120.400 -0.082 0.000 2.089 11 K HA -0.258 4.062 4.320 0.000 0.000 0.210 11 K C 2.206 178.837 176.600 0.052 0.000 1.048 11 K CA 1.805 58.079 56.287 -0.022 0.000 0.926 11 K CB -0.460 32.021 32.500 -0.032 0.000 0.714 11 K HN 0.524 nan 8.250 nan 0.000 0.448 12 A N 0.876 123.719 122.820 0.038 0.000 1.929 12 A HA 0.002 4.322 4.320 0.000 0.000 0.216 12 A C 2.290 179.923 177.584 0.081 0.000 1.176 12 A CA 1.488 53.555 52.037 0.050 0.000 0.628 12 A CB -0.497 18.521 19.000 0.030 0.000 0.816 12 A HN 0.335 nan 8.150 nan 0.000 0.444 13 A N -1.695 121.189 122.820 0.106 0.000 1.930 13 A HA -0.163 4.157 4.320 0.000 0.000 0.217 13 A C 2.058 179.764 177.584 0.203 0.000 1.175 13 A CA 1.154 53.281 52.037 0.149 0.000 0.627 13 A CB -0.760 18.344 19.000 0.173 0.000 0.815 13 A HN 0.815 nan 8.150 nan 0.000 0.443 14 W N 1.379 122.683 121.300 0.006 0.000 2.800 14 W HA -0.090 4.570 4.660 -0.000 0.000 0.249 14 W C 2.053 178.582 176.519 0.016 0.000 1.294 14 W CA 1.300 58.657 57.345 0.019 0.000 1.402 14 W CB 0.136 29.577 29.460 -0.031 0.000 1.126 14 W HN 0.564 nan 8.180 nan 0.000 0.652 15 S N -0.336 115.423 115.700 0.099 0.000 2.470 15 S HA -0.059 4.411 4.470 0.000 0.000 0.225 15 S C 1.508 176.083 174.600 -0.041 0.000 1.006 15 S CA 0.512 58.724 58.200 0.020 0.000 0.934 15 S CB -0.207 63.016 63.200 0.039 0.000 0.778 15 S HN 0.194 nan 8.310 nan 0.000 0.517 16 K N 0.850 121.238 120.400 -0.021 0.000 2.228 16 K HA 0.159 4.479 4.320 0.000 0.000 0.202 16 K C 1.922 178.487 176.600 -0.059 0.000 1.051 16 K CA 0.821 57.099 56.287 -0.016 0.000 0.960 16 K CB -0.326 32.195 32.500 0.035 0.000 0.743 16 K HN 0.221 nan 8.250 nan 0.000 0.458 17 V N 0.935 120.749 119.914 -0.166 0.000 2.343 17 V HA -0.187 3.933 4.120 0.000 0.000 0.247 17 V C 1.709 177.598 176.094 -0.342 0.000 1.051 17 V CA 1.969 64.114 62.300 -0.257 0.000 1.036 17 V CB -0.961 30.427 31.823 -0.725 0.000 0.654 17 V HN 0.691 nan 8.190 nan 0.000 0.451 18 G N 0.143 108.731 108.800 -0.353 0.000 2.620 18 G HA2 -0.320 3.640 3.960 0.000 0.000 0.315 18 G HA3 -0.320 3.640 3.960 0.000 0.000 0.315 18 G C 0.930 175.611 174.900 -0.365 0.000 1.179 18 G CA 0.381 45.293 45.100 -0.313 0.000 0.971 18 G HN 1.167 nan 8.290 nan 0.000 0.544 19 G N -1.209 107.296 108.800 -0.491 0.000 3.393 19 G HA2 0.449 4.409 3.960 0.000 0.000 0.255 19 G HA3 0.449 4.409 3.960 0.000 0.000 0.255 19 G C 0.788 175.399 174.900 -0.482 0.000 1.097 19 G CA 1.008 45.856 45.100 -0.420 0.000 0.780 19 G HN 0.687 nan 8.290 nan 0.000 0.540 20 H N 0.234 119.023 119.070 -0.467 0.000 2.551 20 H HA 0.322 4.878 4.556 0.000 0.000 0.271 20 H C 2.393 177.201 175.328 -0.866 0.000 0.984 20 H CA 0.183 55.773 56.048 -0.762 0.000 1.164 20 H CB 0.276 29.333 29.762 -1.174 0.000 1.437 20 H HN 0.336 nan 8.280 nan 0.000 0.550 21 A N 1.117 123.667 122.820 -0.448 0.000 1.884 21 A HA -0.216 4.104 4.320 0.000 0.000 0.219 21 A C 2.773 180.317 177.584 -0.067 0.000 1.197 21 A CA 2.069 53.979 52.037 -0.212 0.000 0.637 21 A CB -1.271 17.712 19.000 -0.028 0.000 0.827 21 A HN 0.464 nan 8.150 nan 0.000 0.450 22 G N -0.941 107.818 108.800 -0.069 0.000 2.491 22 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 22 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 22 G C 1.456 176.344 174.900 -0.019 0.000 1.180 22 G CA 1.157 46.248 45.100 -0.016 0.000 0.774 22 G HN 0.671 nan 8.290 nan 0.000 0.562 23 E N -0.607 119.533 120.200 -0.102 0.000 2.070 23 E HA -0.183 4.167 4.350 0.000 0.000 0.197 23 E C 2.352 178.999 176.600 0.079 0.000 1.004 23 E CA 1.247 57.601 56.400 -0.076 0.000 0.805 23 E CB -0.206 29.363 29.700 -0.217 0.000 0.744 23 E HN 0.545 nan 8.360 nan 0.000 0.451 24 Y N -0.271 120.000 120.300 -0.048 0.000 2.200 24 Y HA -0.056 4.494 4.550 0.000 0.000 0.290 24 Y C 2.512 178.439 175.900 0.044 0.000 1.137 24 Y CA 1.051 59.136 58.100 -0.026 0.000 1.163 24 Y CB -1.213 37.223 38.460 -0.039 0.000 0.988 24 Y HN 0.077 nan 8.280 nan 0.000 0.518 25 G N -0.590 108.350 108.800 0.234 0.000 2.443 25 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 25 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 25 G C 1.905 176.894 174.900 0.148 0.000 1.131 25 G CA 0.928 46.139 45.100 0.185 0.000 0.775 25 G HN 0.457 nan 8.290 nan 0.000 0.547 26 A N 0.556 123.450 122.820 0.124 0.000 1.897 26 A HA 0.052 4.372 4.320 0.000 0.000 0.215 26 A C 2.121 179.763 177.584 0.095 0.000 1.181 26 A CA 1.814 53.909 52.037 0.096 0.000 0.620 26 A CB -0.332 18.703 19.000 0.059 0.000 0.821 26 A HN 0.421 nan 8.150 nan 0.000 0.443 27 E N -0.255 120.011 120.200 0.110 0.000 2.158 27 E HA -0.002 4.348 4.350 0.000 0.000 0.191 27 E C 2.040 178.697 176.600 0.094 0.000 0.982 27 E CA 0.697 57.156 56.400 0.098 0.000 0.823 27 E CB -0.143 29.634 29.700 0.127 0.000 0.766 27 E HN 0.522 nan 8.360 nan 0.000 0.468 28 A N 0.971 123.856 122.820 0.109 0.000 1.930 28 A HA -0.098 4.222 4.320 0.000 0.000 0.217 28 A C 2.118 179.770 177.584 0.113 0.000 1.175 28 A CA 0.702 52.793 52.037 0.090 0.000 0.627 28 A CB -0.434 18.627 19.000 0.102 0.000 0.815 28 A HN 0.264 nan 8.150 nan 0.000 0.443 29 L N -0.906 120.411 121.223 0.158 0.000 2.005 29 L HA -0.185 4.155 4.340 0.000 0.000 0.207 29 L C 2.672 179.772 176.870 0.384 0.000 1.072 29 L CA 1.815 56.810 54.840 0.259 0.000 0.744 29 L CB -0.437 41.809 42.059 0.311 0.000 0.895 29 L HN 0.577 nan 8.230 nan 0.000 0.433 30 E N 0.247 120.573 120.200 0.210 0.000 2.118 30 E HA -0.263 4.087 4.350 0.000 0.000 0.195 30 E C 2.310 178.992 176.600 0.137 0.000 0.992 30 E CA 1.208 57.680 56.400 0.121 0.000 0.804 30 E CB 0.110 29.801 29.700 -0.014 0.000 0.741 30 E HN 0.361 nan 8.360 nan 0.000 0.458 31 R N -0.159 120.411 120.500 0.117 0.000 2.092 31 R HA -0.087 4.253 4.340 0.000 0.000 0.231 31 R C 2.509 178.907 176.300 0.164 0.000 1.119 31 R CA 1.536 57.696 56.100 0.099 0.000 0.970 31 R CB -0.255 30.084 30.300 0.065 0.000 0.864 31 R HN 0.333 nan 8.270 nan 0.000 0.440 32 M N -0.114 119.595 119.600 0.182 0.000 2.156 32 M HA -0.098 4.382 4.480 0.000 0.000 0.264 32 M C 1.213 177.597 176.300 0.139 0.000 1.067 32 M CA 1.686 57.103 55.300 0.195 0.000 1.131 32 M CB 0.042 32.624 32.600 -0.030 0.000 1.368 32 M HN 0.022 nan 8.290 nan 0.000 0.416 33 F N 0.390 120.378 119.950 0.064 0.000 2.333 33 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 33 F C 1.815 177.630 175.800 0.024 0.000 1.083 33 F CA 1.039 59.058 58.000 0.032 0.000 1.395 33 F CB -0.205 38.770 39.000 -0.042 0.000 1.056 33 F HN 0.164 nan 8.300 nan 0.000 0.529 34 L N -1.851 119.469 121.223 0.162 0.000 2.357 34 L HA 0.176 4.516 4.340 0.000 0.000 0.211 34 L C 2.552 179.409 176.870 -0.021 0.000 1.075 34 L CA 0.845 55.724 54.840 0.064 0.000 0.830 34 L CB -0.766 41.311 42.059 0.029 0.000 0.996 34 L HN 0.124 nan 8.230 nan 0.000 0.467 35 G N -0.237 108.520 108.800 -0.071 0.000 2.492 35 G HA2 -0.064 3.897 3.960 0.000 0.000 0.214 35 G HA3 -0.064 3.897 3.960 0.000 0.000 0.214 35 G C 0.343 174.810 174.900 -0.722 0.000 1.147 35 G CA 0.123 44.975 45.100 -0.413 0.000 0.809 35 G HN 0.203 nan 8.290 nan 0.000 0.533 36 F N 0.264 120.221 119.950 0.011 0.000 2.531 36 F HA 0.387 4.915 4.527 0.000 0.000 0.333 36 F C -1.902 173.893 175.800 -0.008 0.000 1.292 36 F CA -2.364 55.634 58.000 -0.003 0.000 1.184 36 F CB 2.010 40.996 39.000 -0.023 0.000 1.426 36 F HN -0.098 nan 8.300 nan 0.000 0.559 37 P HA -0.171 nan 4.420 nan 0.000 0.218 37 P C 1.493 178.862 177.300 0.116 0.000 1.146 37 P CA 1.640 64.804 63.100 0.106 0.000 0.820 37 P CB 0.023 31.766 31.700 0.072 0.000 0.778 38 T N -1.786 112.841 114.554 0.121 0.000 2.946 38 T HA -0.143 4.207 4.350 0.000 0.000 0.271 38 T C 1.673 176.459 174.700 0.144 0.000 1.104 38 T CA 1.863 64.034 62.100 0.118 0.000 1.114 38 T CB -1.080 67.859 68.868 0.119 0.000 0.867 38 T HN 0.380 nan 8.240 nan 0.000 0.513 39 T N 0.020 114.643 114.554 0.115 0.000 3.043 39 T HA 0.111 4.461 4.350 0.000 0.000 0.263 39 T C 1.638 176.455 174.700 0.194 0.000 1.094 39 T CA 0.269 62.426 62.100 0.094 0.000 1.127 39 T CB -0.252 68.523 68.868 -0.154 0.000 0.905 39 T HN 0.309 nan 8.240 nan 0.000 0.490 40 K N 0.928 121.454 120.400 0.209 0.000 2.585 40 K HA 0.006 4.326 4.320 0.000 0.000 0.194 40 K C 1.964 178.724 176.600 0.267 0.000 1.037 40 K CA 0.943 57.436 56.287 0.344 0.000 0.964 40 K CB -0.254 32.417 32.500 0.286 0.000 0.787 40 K HN 0.339 nan 8.250 nan 0.000 0.488 41 T N 0.148 114.817 114.554 0.192 0.000 2.857 41 T HA -0.098 4.252 4.350 0.000 0.000 0.266 41 T C 0.969 175.614 174.700 -0.091 0.000 1.048 41 T CA 1.082 63.196 62.100 0.024 0.000 1.139 41 T CB -0.139 68.687 68.868 -0.071 0.000 0.874 41 T HN 0.231 nan 8.240 nan 0.000 0.455 42 Y N -0.234 120.017 120.300 -0.082 0.000 2.578 42 Y HA 0.278 4.828 4.550 0.000 0.000 0.297 42 Y C 0.106 175.602 175.900 -0.673 0.000 1.176 42 Y CA -0.355 57.531 58.100 -0.357 0.000 1.315 42 Y CB -0.324 37.847 38.460 -0.482 0.000 1.031 42 Y HN 0.152 nan 8.280 nan 0.000 0.524 43 F N -0.395 119.572 119.950 0.028 0.000 2.584 43 F HA 0.358 4.885 4.527 -0.000 0.000 0.328 43 F C -2.184 173.583 175.800 -0.054 0.000 1.407 43 F CA -2.100 55.792 58.000 -0.180 0.000 1.145 43 F CB 1.022 39.891 39.000 -0.218 0.000 1.440 43 F HN -0.117 nan 8.300 nan 0.000 0.580 44 P HA -0.068 nan 4.420 nan 0.000 0.230 44 P C 1.323 178.770 177.300 0.245 0.000 1.168 44 P CA 1.034 64.251 63.100 0.194 0.000 0.793 44 P CB -0.023 31.761 31.700 0.141 0.000 0.851 45 H N -2.778 116.394 119.070 0.169 0.000 2.539 45 H HA 0.179 4.735 4.556 0.000 0.000 0.267 45 H C 0.181 175.761 175.328 0.421 0.000 0.982 45 H CA -0.249 55.943 56.048 0.239 0.000 1.146 45 H CB -0.720 29.172 29.762 0.217 0.000 1.382 45 H HN 0.031 nan 8.280 nan 0.000 0.577 46 F N 1.895 121.726 119.950 -0.199 0.000 2.408 46 F HA 0.264 4.791 4.527 -0.000 0.000 0.325 46 F C 0.458 176.202 175.800 -0.094 0.000 1.082 46 F CA -1.664 56.236 58.000 -0.166 0.000 1.032 46 F CB 1.128 39.999 39.000 -0.214 0.000 1.259 46 F HN -0.025 nan 8.300 nan 0.000 0.503 47 D N 1.592 121.991 120.400 -0.002 0.000 2.396 47 D HA 0.270 4.910 4.640 0.000 0.000 0.225 47 D C -0.033 176.214 176.300 -0.089 0.000 1.121 47 D CA -0.145 53.831 54.000 -0.040 0.000 0.853 47 D CB 0.590 41.342 40.800 -0.080 0.000 1.043 47 D HN 0.233 nan 8.370 nan 0.000 0.500 48 L N 2.760 123.934 121.223 -0.082 0.000 2.629 48 L HA 0.147 4.487 4.340 0.000 0.000 0.230 48 L C 1.013 177.801 176.870 -0.137 0.000 1.151 48 L CA -0.077 54.640 54.840 -0.205 0.000 0.924 48 L CB -0.916 41.031 42.059 -0.186 0.000 1.137 48 L HN 0.342 nan 8.230 nan 0.000 0.457 49 S N -2.516 113.154 115.700 -0.050 0.000 2.576 49 S HA -0.019 4.451 4.470 0.000 0.000 0.272 49 S C 1.296 175.924 174.600 0.045 0.000 1.352 49 S CA -0.182 58.049 58.200 0.051 0.000 1.021 49 S CB 0.486 63.708 63.200 0.036 0.000 0.887 49 S HN 0.335 nan 8.310 nan 0.000 0.542 50 H N 2.159 121.196 119.070 -0.056 0.000 2.353 50 H HA 0.021 4.577 4.556 0.000 0.000 0.298 50 H C 2.082 177.380 175.328 -0.050 0.000 1.103 50 H CA 2.027 58.047 56.048 -0.048 0.000 1.293 50 H CB -0.771 28.975 29.762 -0.027 0.000 1.372 50 H HN 0.800 nan 8.280 nan 0.000 0.501 51 G N -0.548 108.295 108.800 0.072 0.000 3.371 51 G HA2 -0.002 3.958 3.960 0.000 0.000 0.248 51 G HA3 -0.002 3.958 3.960 0.000 0.000 0.248 51 G C 0.063 174.948 174.900 -0.025 0.000 1.161 51 G CA 0.080 45.190 45.100 0.016 0.000 0.796 51 G HN 0.343 nan 8.290 nan 0.000 0.539 52 S N 0.551 116.219 115.700 -0.053 0.000 2.673 52 S HA 0.211 4.681 4.470 0.000 0.000 0.308 52 S C 1.737 176.279 174.600 -0.097 0.000 1.246 52 S CA 0.290 58.435 58.200 -0.092 0.000 1.077 52 S CB 0.533 63.647 63.200 -0.143 0.000 0.814 52 S HN 0.528 nan 8.310 nan 0.000 0.503 53 A N 4.272 127.036 122.820 -0.093 0.000 2.206 53 A HA 0.035 4.355 4.320 0.000 0.000 0.211 53 A C 1.977 179.486 177.584 -0.125 0.000 1.158 53 A CA 0.898 52.884 52.037 -0.085 0.000 0.761 53 A CB -0.264 18.696 19.000 -0.067 0.000 0.801 53 A HN 0.914 nan 8.150 nan 0.000 0.473 54 Q N -0.827 118.851 119.800 -0.204 0.000 2.163 54 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 54 Q C 1.823 177.670 176.000 -0.254 0.000 0.954 54 Q CA 1.254 56.841 55.803 -0.361 0.000 0.851 54 Q CB 0.037 28.389 28.738 -0.643 0.000 0.928 54 Q HN 0.430 nan 8.270 nan 0.000 0.459 55 V N 1.120 120.931 119.914 -0.171 0.000 2.379 55 V HA -0.237 3.883 4.120 0.000 0.000 0.245 55 V C 1.958 178.062 176.094 0.017 0.000 1.044 55 V CA 1.728 63.992 62.300 -0.060 0.000 1.036 55 V CB -0.397 31.324 31.823 -0.170 0.000 0.664 55 V HN 0.290 nan 8.190 nan 0.000 0.453 56 K N 0.539 120.926 120.400 -0.022 0.000 2.063 56 K HA -0.175 4.145 4.320 0.000 0.000 0.208 56 K C 2.317 178.932 176.600 0.025 0.000 1.048 56 K CA 1.565 57.853 56.287 0.002 0.000 0.928 56 K CB -0.450 32.040 32.500 -0.016 0.000 0.713 56 K HN 0.480 nan 8.250 nan 0.000 0.442 57 A N 1.028 123.857 122.820 0.015 0.000 1.858 57 A HA -0.236 4.085 4.320 0.000 0.000 0.216 57 A C 2.016 179.670 177.584 0.118 0.000 1.190 57 A CA 1.913 53.974 52.037 0.040 0.000 0.617 57 A CB -0.791 18.207 19.000 -0.003 0.000 0.827 57 A HN 0.376 nan 8.150 nan 0.000 0.443 58 H N -0.467 118.654 119.070 0.086 0.000 2.357 58 H HA 0.026 4.582 4.556 0.000 0.000 0.301 58 H C 2.185 177.609 175.328 0.159 0.000 1.082 58 H CA 1.663 57.827 56.048 0.193 0.000 1.342 58 H CB -0.640 29.332 29.762 0.350 0.000 1.389 58 H HN 0.350 nan 8.280 nan 0.000 0.511 59 G N 0.531 109.405 108.800 0.123 0.000 2.513 59 G HA2 -0.411 3.549 3.960 0.000 0.000 0.219 59 G HA3 -0.411 3.549 3.960 0.000 0.000 0.219 59 G C 1.792 176.708 174.900 0.027 0.000 1.160 59 G CA 1.309 46.450 45.100 0.068 0.000 0.767 59 G HN 0.366 nan 8.290 nan 0.000 0.571 60 K N 0.391 120.810 120.400 0.030 0.000 2.020 60 K HA -0.094 4.226 4.320 0.000 0.000 0.212 60 K C 2.467 179.079 176.600 0.019 0.000 1.050 60 K CA 1.631 57.935 56.287 0.029 0.000 0.929 60 K CB -0.294 32.223 32.500 0.028 0.000 0.714 60 K HN 0.161 nan 8.250 nan 0.000 0.443 61 K N -0.156 120.235 120.400 -0.014 0.000 2.059 61 K HA -0.132 4.188 4.320 0.000 0.000 0.212 61 K C 1.844 178.423 176.600 -0.035 0.000 1.050 61 K CA 1.703 57.974 56.287 -0.028 0.000 0.927 61 K CB -0.533 31.924 32.500 -0.072 0.000 0.714 61 K HN 0.049 nan 8.250 nan 0.000 0.447 62 V N -0.399 119.456 119.914 -0.099 0.000 2.307 62 V HA -0.156 3.964 4.120 0.000 0.000 0.245 62 V C 2.247 178.400 176.094 0.098 0.000 1.045 62 V CA 2.125 64.420 62.300 -0.008 0.000 1.024 62 V CB -1.073 30.744 31.823 -0.010 0.000 0.651 62 V HN 0.529 nan 8.190 nan 0.000 0.449 63 G N -0.338 108.540 108.800 0.130 0.000 2.446 63 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 63 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 63 G C 1.279 176.327 174.900 0.248 0.000 1.168 63 G CA 1.141 46.383 45.100 0.237 0.000 0.771 63 G HN 0.478 nan 8.290 nan 0.000 0.551 64 D N 0.791 121.281 120.400 0.150 0.000 2.144 64 D HA -0.021 4.619 4.640 0.000 0.000 0.199 64 D C 2.823 179.189 176.300 0.109 0.000 0.984 64 D CA 1.159 55.238 54.000 0.131 0.000 0.834 64 D CB -0.407 40.442 40.800 0.082 0.000 0.955 64 D HN 0.291 nan 8.370 nan 0.000 0.465 65 A N 0.402 123.272 122.820 0.084 0.000 1.902 65 A HA -0.131 4.189 4.320 0.000 0.000 0.217 65 A C 2.394 179.999 177.584 0.035 0.000 1.181 65 A CA 0.904 52.971 52.037 0.050 0.000 0.623 65 A CB -0.716 18.311 19.000 0.044 0.000 0.818 65 A HN 0.219 nan 8.150 nan 0.000 0.443 66 L N -0.930 120.328 121.223 0.058 0.000 1.994 66 L HA -0.167 4.173 4.340 0.000 0.000 0.208 66 L C 2.785 179.558 176.870 -0.163 0.000 1.071 66 L CA 1.866 56.684 54.840 -0.038 0.000 0.745 66 L CB -0.949 41.092 42.059 -0.030 0.000 0.892 66 L HN 0.322 nan 8.230 nan 0.000 0.431 67 T N 0.470 115.041 114.554 0.029 0.000 2.822 67 T HA -0.194 4.157 4.350 0.000 0.000 0.270 67 T C 1.839 176.557 174.700 0.030 0.000 1.064 67 T CA 0.982 63.140 62.100 0.096 0.000 1.131 67 T CB -0.175 68.947 68.868 0.424 0.000 0.858 67 T HN 0.181 nan 8.240 nan 0.000 0.483 68 L N 1.168 122.413 121.223 0.038 0.000 2.027 68 L HA 0.013 4.353 4.340 0.000 0.000 0.206 68 L C 2.614 179.504 176.870 0.034 0.000 1.074 68 L CA 2.151 57.007 54.840 0.026 0.000 0.745 68 L CB -1.302 40.749 42.059 -0.014 0.000 0.898 68 L HN 0.283 nan 8.230 nan 0.000 0.433 69 A N -0.752 122.077 122.820 0.015 0.000 2.015 69 A HA -0.085 4.235 4.320 0.000 0.000 0.219 69 A C 2.209 179.838 177.584 0.075 0.000 1.163 69 A CA 1.353 53.435 52.037 0.075 0.000 0.646 69 A CB -0.615 18.450 19.000 0.109 0.000 0.806 69 A HN 0.354 nan 8.150 nan 0.000 0.448 70 V N -0.426 119.431 119.914 -0.094 0.000 2.626 70 V HA -0.113 4.007 4.120 0.000 0.000 0.252 70 V C 2.416 178.454 176.094 -0.092 0.000 1.067 70 V CA 1.712 63.848 62.300 -0.272 0.000 1.081 70 V CB -0.850 30.683 31.823 -0.484 0.000 0.686 70 V HN 0.608 nan 8.190 nan 0.000 0.468 71 G N -1.654 107.178 108.800 0.053 0.000 3.042 71 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 71 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 71 G C 0.360 175.215 174.900 -0.076 0.000 1.166 71 G CA -0.003 45.129 45.100 0.054 0.000 0.767 71 G HN 0.659 nan 8.290 nan 0.000 0.546 72 H N -0.884 118.172 119.070 -0.023 0.000 3.038 72 H HA 0.268 4.824 4.556 0.000 0.000 0.223 72 H C 1.180 176.511 175.328 0.004 0.000 1.400 72 H CA -0.630 55.414 56.048 -0.006 0.000 1.153 72 H CB 0.268 30.030 29.762 0.001 0.000 2.234 72 H HN 0.075 nan 8.280 nan 0.000 0.541 73 L N -0.151 121.110 121.223 0.064 0.000 2.131 73 L HA -0.099 4.241 4.340 0.000 0.000 0.210 73 L C 1.212 178.114 176.870 0.053 0.000 1.092 73 L CA 1.387 56.265 54.840 0.063 0.000 0.759 73 L CB 0.069 42.136 42.059 0.013 0.000 0.903 73 L HN 0.277 nan 8.230 nan 0.000 0.435 74 D N -0.485 119.933 120.400 0.030 0.000 2.338 74 D HA -0.016 4.624 4.640 0.000 0.000 0.239 74 D C -0.056 176.269 176.300 0.041 0.000 1.095 74 D CA 0.698 54.712 54.000 0.024 0.000 0.888 74 D CB -0.051 40.750 40.800 0.001 0.000 0.899 74 D HN 0.202 nan 8.370 nan 0.000 0.525 75 D N -0.691 119.749 120.400 0.066 0.000 3.816 75 D HA 0.009 4.649 4.640 0.000 0.000 0.228 75 D C 0.971 177.318 176.300 0.079 0.000 1.508 75 D CA -0.171 53.870 54.000 0.069 0.000 1.093 75 D CB -0.444 40.398 40.800 0.070 0.000 1.326 75 D HN -0.087 nan 8.370 nan 0.000 0.787 76 L N 0.515 121.779 121.223 0.069 0.000 2.141 76 L HA 0.055 4.395 4.340 0.000 0.000 0.209 76 L C -0.697 176.195 176.870 0.036 0.000 1.094 76 L CA 0.990 55.862 54.840 0.053 0.000 0.763 76 L CB -0.892 41.191 42.059 0.041 0.000 0.908 76 L HN 0.222 nan 8.230 nan 0.000 0.437 77 P HA -0.084 nan 4.420 nan 0.000 0.221 77 P C 1.504 178.801 177.300 -0.004 0.000 1.150 77 P CA 1.324 64.471 63.100 0.078 0.000 0.800 77 P CB -0.023 31.784 31.700 0.178 0.000 0.787 78 G N -0.285 108.520 108.800 0.009 0.000 2.453 78 G HA2 -0.044 3.916 3.960 0.000 0.000 0.215 78 G HA3 -0.044 3.916 3.960 0.000 0.000 0.215 78 G C 1.453 176.332 174.900 -0.034 0.000 1.147 78 G CA 0.694 45.787 45.100 -0.013 0.000 0.802 78 G HN 0.290 nan 8.290 nan 0.000 0.535 79 A N -0.024 122.772 122.820 -0.040 0.000 2.095 79 A HA 0.446 4.766 4.320 0.000 0.000 0.212 79 A C 1.927 179.459 177.584 -0.087 0.000 1.162 79 A CA 0.303 52.276 52.037 -0.108 0.000 0.753 79 A CB -0.018 18.859 19.000 -0.205 0.000 0.840 79 A HN 0.298 nan 8.150 nan 0.000 0.468 80 L N -0.998 120.192 121.223 -0.055 0.000 2.693 80 L HA 0.142 4.482 4.340 0.000 0.000 0.235 80 L C 2.100 178.948 176.870 -0.035 0.000 1.127 80 L CA 0.511 55.324 54.840 -0.044 0.000 0.914 80 L CB 0.079 42.109 42.059 -0.048 0.000 1.193 80 L HN 0.352 nan 8.230 nan 0.000 0.502 81 S N 1.239 116.904 115.700 -0.058 0.000 2.428 81 S HA -0.248 4.222 4.470 0.000 0.000 0.240 81 S C 1.628 176.204 174.600 -0.040 0.000 1.036 81 S CA 2.294 60.442 58.200 -0.087 0.000 1.009 81 S CB -0.180 62.949 63.200 -0.118 0.000 0.803 81 S HN 0.700 nan 8.310 nan 0.000 0.486 82 D N -0.393 120.001 120.400 -0.009 0.000 2.216 82 D HA -0.043 4.597 4.640 0.000 0.000 0.208 82 D C 1.865 178.215 176.300 0.084 0.000 0.960 82 D CA 0.409 54.424 54.000 0.025 0.000 0.861 82 D CB -0.500 40.312 40.800 0.019 0.000 0.985 82 D HN 0.378 nan 8.370 nan 0.000 0.493 83 L N 1.622 122.898 121.223 0.089 0.000 2.201 83 L HA -0.072 4.268 4.340 0.000 0.000 0.212 83 L C 2.672 179.664 176.870 0.203 0.000 1.105 83 L CA 0.988 55.933 54.840 0.174 0.000 0.775 83 L CB -0.872 41.232 42.059 0.075 0.000 0.913 83 L HN 0.103 nan 8.230 nan 0.000 0.440 84 S N -0.663 115.096 115.700 0.099 0.000 2.383 84 S HA -0.153 4.317 4.470 0.000 0.000 0.227 84 S C 1.843 176.555 174.600 0.186 0.000 1.026 84 S CA 1.483 59.742 58.200 0.097 0.000 0.981 84 S CB -0.184 63.053 63.200 0.061 0.000 0.818 84 S HN 0.483 nan 8.310 nan 0.000 0.472 85 N N 0.923 119.751 118.700 0.213 0.000 2.250 85 N HA 0.087 4.827 4.740 0.000 0.000 0.181 85 N C 1.538 177.201 175.510 0.256 0.000 1.017 85 N CA 0.998 54.247 53.050 0.331 0.000 0.866 85 N CB -0.398 38.174 38.487 0.142 0.000 0.985 85 N HN 0.359 nan 8.380 nan 0.000 0.429 86 L N 0.040 121.387 121.223 0.207 0.000 2.027 86 L HA -0.061 4.279 4.340 0.000 0.000 0.206 86 L C 1.301 178.232 176.870 0.101 0.000 1.074 86 L CA 1.957 56.879 54.840 0.136 0.000 0.745 86 L CB -0.617 41.514 42.059 0.119 0.000 0.898 86 L HN 0.211 nan 8.230 nan 0.000 0.433 87 H N -1.152 117.989 119.070 0.119 0.000 2.512 87 H HA 0.289 4.845 4.556 0.000 0.000 0.279 87 H C 1.872 177.264 175.328 0.107 0.000 0.999 87 H CA 0.979 57.109 56.048 0.137 0.000 1.283 87 H CB 0.013 29.913 29.762 0.230 0.000 1.421 87 H HN 0.476 nan 8.280 nan 0.000 0.554 88 A N -0.665 122.253 122.820 0.164 0.000 2.013 88 A HA 0.048 4.368 4.320 0.000 0.000 0.204 88 A C 1.515 179.048 177.584 -0.085 0.000 1.262 88 A CA 0.228 52.270 52.037 0.008 0.000 0.800 88 A CB 0.137 19.079 19.000 -0.096 0.000 0.909 88 A HN 0.339 nan 8.150 nan 0.000 0.472 89 H N -0.665 118.449 119.070 0.074 0.000 2.370 89 H HA 0.144 4.700 4.556 0.000 0.000 0.304 89 H C 1.793 177.141 175.328 0.032 0.000 1.055 89 H CA 1.545 57.621 56.048 0.047 0.000 1.373 89 H CB 0.251 30.035 29.762 0.037 0.000 1.423 89 H HN 0.368 nan 8.280 nan 0.000 0.533 90 K N 0.415 120.907 120.400 0.155 0.000 2.121 90 K HA 0.119 4.439 4.320 0.000 0.000 0.203 90 K C 2.252 178.870 176.600 0.030 0.000 1.041 90 K CA 0.246 56.575 56.287 0.070 0.000 0.969 90 K CB 0.195 32.720 32.500 0.042 0.000 0.799 90 K HN 0.004 nan 8.250 nan 0.000 0.456 91 L N 0.249 121.486 121.223 0.022 0.000 2.209 91 L HA 0.107 4.447 4.340 0.000 0.000 0.207 91 L C 0.114 177.033 176.870 0.081 0.000 1.094 91 L CA 0.290 55.138 54.840 0.014 0.000 0.790 91 L CB -0.134 41.897 42.059 -0.047 0.000 0.932 91 L HN 0.169 nan 8.230 nan 0.000 0.447 92 R N -0.097 120.460 120.500 0.094 0.000 3.264 92 R HA -0.132 4.208 4.340 0.000 0.000 0.251 92 R C -0.555 175.859 176.300 0.190 0.000 0.971 92 R CA -0.174 55.989 56.100 0.106 0.000 0.658 92 R CB -2.238 28.101 30.300 0.065 0.000 1.095 92 R HN 0.077 nan 8.270 nan 0.000 0.443 93 V N 0.828 120.865 119.914 0.205 0.000 2.637 93 V HA -0.003 4.117 4.120 0.000 0.000 0.296 93 V C 1.186 177.357 176.094 0.129 0.000 1.046 93 V CA -0.095 62.287 62.300 0.137 0.000 1.066 93 V CB 1.105 32.867 31.823 -0.102 0.000 0.968 93 V HN 0.199 nan 8.190 nan 0.000 0.483 94 D N 6.895 127.352 120.400 0.095 0.000 2.390 94 D HA 0.088 4.728 4.640 0.000 0.000 0.249 94 D C -1.198 175.157 176.300 0.091 0.000 1.144 94 D CA -1.507 52.549 54.000 0.093 0.000 0.880 94 D CB 1.912 42.772 40.800 0.099 0.000 1.182 94 D HN 0.315 nan 8.370 nan 0.000 0.451 95 P HA -0.127 nan 4.420 nan 0.000 0.221 95 P C 1.466 178.866 177.300 0.166 0.000 1.145 95 P CA 0.431 63.672 63.100 0.235 0.000 0.795 95 P CB 0.411 32.163 31.700 0.086 0.000 0.775 96 V N 0.748 120.695 119.914 0.056 0.000 2.913 96 V HA -0.129 3.991 4.120 0.000 0.000 0.260 96 V C 2.293 178.348 176.094 -0.065 0.000 1.098 96 V CA 1.406 63.706 62.300 0.002 0.000 1.121 96 V CB -1.247 30.572 31.823 -0.006 0.000 0.714 96 V HN 0.179 nan 8.190 nan 0.000 0.487 97 N N -0.296 118.328 118.700 -0.126 0.000 2.396 97 N HA -0.047 4.693 4.740 0.000 0.000 0.180 97 N C 1.634 176.941 175.510 -0.338 0.000 1.028 97 N CA 1.053 53.928 53.050 -0.292 0.000 0.893 97 N CB -0.158 38.054 38.487 -0.458 0.000 0.967 97 N HN 0.426 nan 8.380 nan 0.000 0.440 98 F N 1.991 121.850 119.950 -0.152 0.000 2.234 98 F HA 0.001 4.528 4.527 0.000 0.000 0.299 98 F C 2.216 177.941 175.800 -0.124 0.000 1.087 98 F CA 0.945 58.867 58.000 -0.131 0.000 1.340 98 F CB 0.022 38.951 39.000 -0.118 0.000 1.031 98 F HN -0.067 nan 8.300 nan 0.000 0.500 99 K N 0.105 120.527 120.400 0.037 0.000 2.148 99 K HA -0.097 4.223 4.320 0.000 0.000 0.204 99 K C 1.978 178.527 176.600 -0.085 0.000 1.050 99 K CA 1.113 57.390 56.287 -0.016 0.000 0.942 99 K CB -0.364 32.111 32.500 -0.041 0.000 0.724 99 K HN 0.325 nan 8.250 nan 0.000 0.446 100 L N 0.504 121.593 121.223 -0.224 0.000 2.044 100 L HA -0.146 4.194 4.340 0.000 0.000 0.205 100 L C 2.430 179.144 176.870 -0.260 0.000 1.075 100 L CA 0.500 55.078 54.840 -0.437 0.000 0.747 100 L CB -0.509 41.090 42.059 -0.766 0.000 0.903 100 L HN 0.122 nan 8.230 nan 0.000 0.435 101 L N -0.528 120.577 121.223 -0.198 0.000 2.093 101 L HA -0.112 4.228 4.340 0.000 0.000 0.208 101 L C 2.531 179.393 176.870 -0.013 0.000 1.085 101 L CA 1.622 56.398 54.840 -0.106 0.000 0.755 101 L CB -0.554 41.435 42.059 -0.117 0.000 0.904 101 L HN 0.050 nan 8.230 nan 0.000 0.435 102 S N -1.249 114.462 115.700 0.019 0.000 2.368 102 S HA -0.254 4.216 4.470 0.000 0.000 0.225 102 S C 1.950 176.611 174.600 0.103 0.000 1.030 102 S CA 1.405 59.647 58.200 0.070 0.000 0.999 102 S CB -0.521 62.720 63.200 0.068 0.000 0.844 102 S HN 0.783 nan 8.310 nan 0.000 0.459 103 H N 0.387 119.460 119.070 0.005 0.000 2.353 103 H HA -0.031 4.525 4.556 0.000 0.000 0.300 103 H C 2.063 177.425 175.328 0.057 0.000 1.090 103 H CA 1.726 57.798 56.048 0.040 0.000 1.327 103 H CB -0.723 29.040 29.762 0.000 0.000 1.383 103 H HN 0.367 nan 8.280 nan 0.000 0.508 104 C N -0.118 119.102 119.300 -0.133 0.000 2.446 104 C HA -0.007 4.453 4.460 0.000 0.000 0.279 104 C C 2.768 177.709 174.990 -0.080 0.000 1.366 104 C CA 0.620 59.560 59.018 -0.129 0.000 1.763 104 C CB -1.130 26.615 27.740 0.008 0.000 1.929 104 C HN 0.593 nan 8.230 nan 0.000 0.509 105 L N 0.518 121.735 121.223 -0.011 0.000 2.072 105 L HA 0.005 4.345 4.340 0.000 0.000 0.205 105 L C 2.235 179.114 176.870 0.016 0.000 1.079 105 L CA 1.797 56.666 54.840 0.049 0.000 0.752 105 L CB -0.660 41.474 42.059 0.125 0.000 0.906 105 L HN 0.278 nan 8.230 nan 0.000 0.436 106 L N -1.415 119.821 121.223 0.023 0.000 2.201 106 L HA -0.134 4.206 4.340 0.000 0.000 0.212 106 L C 2.343 179.068 176.870 -0.241 0.000 1.105 106 L CA 0.971 55.825 54.840 0.024 0.000 0.775 106 L CB -0.531 41.666 42.059 0.230 0.000 0.913 106 L HN 0.208 nan 8.230 nan 0.000 0.440 107 S N -0.964 114.582 115.700 -0.256 0.000 2.406 107 S HA -0.125 4.345 4.470 0.000 0.000 0.228 107 S C 2.000 176.417 174.600 -0.305 0.000 1.020 107 S CA 1.484 59.500 58.200 -0.305 0.000 0.965 107 S CB -0.125 62.896 63.200 -0.298 0.000 0.798 107 S HN 0.426 nan 8.310 nan 0.000 0.488 108 T N 2.943 117.356 114.554 -0.235 0.000 2.701 108 T HA 0.020 4.370 4.350 0.000 0.000 0.263 108 T C 1.773 176.279 174.700 -0.324 0.000 1.040 108 T CA 1.026 62.999 62.100 -0.213 0.000 1.147 108 T CB -0.498 68.298 68.868 -0.119 0.000 0.865 108 T HN 0.182 nan 8.240 nan 0.000 0.426 109 L N 1.071 122.077 121.223 -0.363 0.000 2.081 109 L HA -0.133 4.207 4.340 0.000 0.000 0.212 109 L C 2.866 179.403 176.870 -0.556 0.000 1.080 109 L CA 1.460 56.057 54.840 -0.405 0.000 0.754 109 L CB -0.659 41.270 42.059 -0.216 0.000 0.893 109 L HN 0.242 nan 8.230 nan 0.000 0.433 110 A N -0.828 121.491 122.820 -0.835 0.000 1.933 110 A HA -0.131 4.189 4.320 0.000 0.000 0.218 110 A C 2.336 179.665 177.584 -0.425 0.000 1.175 110 A CA 1.764 53.324 52.037 -0.796 0.000 0.628 110 A CB -0.799 17.736 19.000 -0.775 0.000 0.814 110 A HN 0.199 nan 8.150 nan 0.000 0.444 111 V N -0.489 119.167 119.914 -0.430 0.000 2.515 111 V HA -0.178 3.942 4.120 0.000 0.000 0.250 111 V C 2.136 177.926 176.094 -0.507 0.000 1.058 111 V CA 1.870 63.897 62.300 -0.454 0.000 1.064 111 V CB -0.905 30.582 31.823 -0.560 0.000 0.675 111 V HN 0.668 nan 8.190 nan 0.000 0.461 112 H N -1.156 117.755 119.070 -0.264 0.000 2.654 112 H HA 0.357 4.913 4.556 0.000 0.000 0.264 112 H C 0.816 176.079 175.328 -0.109 0.000 0.954 112 H CA 0.501 56.431 56.048 -0.197 0.000 1.199 112 H CB 0.790 30.361 29.762 -0.320 0.000 1.446 112 H HN 0.329 nan 8.280 nan 0.000 0.516 113 L N 2.306 123.513 121.223 -0.026 0.000 3.025 113 L HA 0.191 4.531 4.340 0.000 0.000 0.307 113 L C -1.640 175.251 176.870 0.035 0.000 1.303 113 L CA -0.982 53.879 54.840 0.035 0.000 0.817 113 L CB 1.388 43.494 42.059 0.079 0.000 1.227 113 L HN -0.087 nan 8.230 nan 0.000 0.571 114 P HA -0.204 nan 4.420 nan 0.000 0.218 114 P C 0.606 177.944 177.300 0.064 0.000 1.146 114 P CA 1.506 64.610 63.100 0.007 0.000 0.820 114 P CB 0.284 31.967 31.700 -0.029 0.000 0.778 115 N N -0.578 118.158 118.700 0.061 0.000 2.392 115 N HA -0.021 4.719 4.740 0.000 0.000 0.177 115 N C 1.236 176.791 175.510 0.076 0.000 1.066 115 N CA 0.668 53.755 53.050 0.061 0.000 0.895 115 N CB -0.104 38.408 38.487 0.042 0.000 0.988 115 N HN 0.286 nan 8.380 nan 0.000 0.457 116 D N -0.437 120.025 120.400 0.103 0.000 2.355 116 D HA -0.013 4.627 4.640 0.000 0.000 0.206 116 D C 0.006 176.391 176.300 0.141 0.000 1.010 116 D CA -0.038 54.025 54.000 0.106 0.000 0.875 116 D CB 0.133 40.997 40.800 0.107 0.000 0.966 116 D HN 0.066 nan 8.370 nan 0.000 0.512 117 F N 3.522 123.473 119.950 0.002 0.000 2.626 117 F HA 0.020 4.547 4.527 0.000 0.000 0.374 117 F C 0.902 176.700 175.800 -0.004 0.000 1.184 117 F CA -0.326 57.667 58.000 -0.011 0.000 1.339 117 F CB -0.700 38.264 39.000 -0.060 0.000 1.730 117 F HN -0.277 nan 8.300 nan 0.000 0.650 118 T N 0.705 115.205 114.554 -0.089 0.000 2.899 118 T HA 0.198 4.548 4.350 0.000 0.000 0.295 118 T C -1.474 173.125 174.700 -0.167 0.000 1.033 118 T CA -1.609 60.443 62.100 -0.080 0.000 1.084 118 T CB 1.418 70.265 68.868 -0.034 0.000 0.979 118 T HN 0.115 nan 8.240 nan 0.000 0.532 119 P HA -0.116 nan 4.420 nan 0.000 0.217 119 P C 1.609 178.883 177.300 -0.043 0.000 1.151 119 P CA 1.665 64.748 63.100 -0.027 0.000 0.849 119 P CB -0.235 31.474 31.700 0.015 0.000 0.787 120 A N -0.891 121.900 122.820 -0.048 0.000 1.930 120 A HA -0.127 4.193 4.320 0.000 0.000 0.217 120 A C 2.211 179.763 177.584 -0.054 0.000 1.175 120 A CA 1.615 53.627 52.037 -0.040 0.000 0.627 120 A CB -1.562 17.423 19.000 -0.026 0.000 0.815 120 A HN 0.062 nan 8.150 nan 0.000 0.443 121 V N -0.652 119.206 119.914 -0.094 0.000 2.667 121 V HA -0.242 3.878 4.120 0.000 0.000 0.252 121 V C 2.285 178.300 176.094 -0.132 0.000 1.065 121 V CA 1.989 64.230 62.300 -0.098 0.000 1.083 121 V CB -1.175 30.583 31.823 -0.109 0.000 0.692 121 V HN 0.806 nan 8.190 nan 0.000 0.468 122 H N 0.467 119.288 119.070 -0.415 0.000 2.326 122 H HA -0.124 4.432 4.556 0.000 0.000 0.301 122 H C 2.317 177.573 175.328 -0.120 0.000 1.081 122 H CA 1.242 57.035 56.048 -0.425 0.000 1.334 122 H CB 0.188 29.669 29.762 -0.468 0.000 1.385 122 H HN 0.424 nan 8.280 nan 0.000 0.504 123 A N 0.042 122.820 122.820 -0.071 0.000 1.933 123 A HA -0.148 4.173 4.320 0.000 0.000 0.218 123 A C 2.548 180.122 177.584 -0.016 0.000 1.175 123 A CA 1.728 53.712 52.037 -0.089 0.000 0.628 123 A CB -0.538 18.419 19.000 -0.070 0.000 0.814 123 A HN 0.438 nan 8.150 nan 0.000 0.444 124 S N -0.301 115.407 115.700 0.014 0.000 2.357 124 S HA -0.020 4.450 4.470 0.000 0.000 0.221 124 S C 1.828 176.505 174.600 0.128 0.000 1.031 124 S CA 1.224 59.456 58.200 0.052 0.000 0.982 124 S CB -0.425 62.796 63.200 0.034 0.000 0.853 124 S HN 0.480 nan 8.310 nan 0.000 0.458 125 L N 1.352 122.673 121.223 0.163 0.000 2.083 125 L HA -0.188 4.152 4.340 0.000 0.000 0.209 125 L C 2.329 179.361 176.870 0.272 0.000 1.083 125 L CA 1.562 56.578 54.840 0.294 0.000 0.752 125 L CB -0.487 41.770 42.059 0.330 0.000 0.899 125 L HN 0.329 nan 8.230 nan 0.000 0.433 126 D N -0.203 120.303 120.400 0.177 0.000 2.097 126 D HA -0.207 4.433 4.640 0.000 0.000 0.195 126 D C 2.146 178.482 176.300 0.060 0.000 0.989 126 D CA 1.397 55.463 54.000 0.110 0.000 0.827 126 D CB 0.176 40.990 40.800 0.024 0.000 0.966 126 D HN 0.142 nan 8.370 nan 0.000 0.456 127 K N -0.655 119.782 120.400 0.062 0.000 2.025 127 K HA -0.109 4.211 4.320 0.000 0.000 0.207 127 K C 2.111 178.748 176.600 0.062 0.000 1.049 127 K CA 1.043 57.355 56.287 0.042 0.000 0.933 127 K CB -0.455 32.069 32.500 0.041 0.000 0.714 127 K HN 0.213 nan 8.250 nan 0.000 0.438 128 F N 2.336 122.279 119.950 -0.010 0.000 2.091 128 F HA -0.215 4.312 4.527 0.000 0.000 0.299 128 F C 1.773 177.553 175.800 -0.034 0.000 1.103 128 F CA 1.403 59.387 58.000 -0.027 0.000 1.228 128 F CB -0.529 38.456 39.000 -0.027 0.000 0.984 128 F HN -0.100 nan 8.300 nan 0.000 0.477 129 L N -0.362 120.640 121.223 -0.368 0.000 2.083 129 L HA -0.240 4.100 4.340 0.000 0.000 0.209 129 L C 2.583 179.275 176.870 -0.297 0.000 1.083 129 L CA 1.565 56.137 54.840 -0.447 0.000 0.752 129 L CB -0.829 41.156 42.059 -0.123 0.000 0.899 129 L HN 0.144 nan 8.230 nan 0.000 0.433 130 S N -0.876 114.725 115.700 -0.166 0.000 2.399 130 S HA -0.152 4.318 4.470 0.000 0.000 0.231 130 S C 2.152 176.649 174.600 -0.171 0.000 1.022 130 S CA 1.369 59.489 58.200 -0.134 0.000 0.983 130 S CB -0.075 63.080 63.200 -0.076 0.000 0.803 130 S HN 0.396 nan 8.310 nan 0.000 0.480 131 S N 1.290 116.885 115.700 -0.174 0.000 2.356 131 S HA -0.060 4.410 4.470 0.000 0.000 0.223 131 S C 2.014 176.489 174.600 -0.209 0.000 1.032 131 S CA 1.067 59.178 58.200 -0.149 0.000 1.005 131 S CB -0.431 62.721 63.200 -0.081 0.000 0.867 131 S HN 0.338 nan 8.310 nan 0.000 0.449 132 V N 1.730 121.453 119.914 -0.318 0.000 2.407 132 V HA -0.130 3.990 4.120 0.000 0.000 0.248 132 V C 2.372 178.252 176.094 -0.356 0.000 1.055 132 V CA 1.727 63.825 62.300 -0.336 0.000 1.049 132 V CB -0.785 30.753 31.823 -0.476 0.000 0.662 132 V HN 0.424 nan 8.190 nan 0.000 0.455 133 S N -0.772 114.710 115.700 -0.364 0.000 2.406 133 S HA -0.159 4.311 4.470 0.000 0.000 0.228 133 S C 2.078 176.366 174.600 -0.520 0.000 1.020 133 S CA 1.703 59.589 58.200 -0.523 0.000 0.965 133 S CB -0.222 62.804 63.200 -0.290 0.000 0.798 133 S HN 0.651 nan 8.310 nan 0.000 0.488 134 T N 1.775 116.137 114.554 -0.320 0.000 2.812 134 T HA 0.012 4.362 4.350 0.000 0.000 0.264 134 T C 1.945 176.507 174.700 -0.231 0.000 1.042 134 T CA 0.863 62.813 62.100 -0.249 0.000 1.140 134 T CB -0.231 68.532 68.868 -0.176 0.000 0.870 134 T HN 0.145 nan 8.240 nan 0.000 0.445 135 V N 2.064 121.861 119.914 -0.196 0.000 2.237 135 V HA -0.111 4.009 4.120 0.000 0.000 0.245 135 V C 2.470 178.502 176.094 -0.105 0.000 1.046 135 V CA 1.487 63.733 62.300 -0.091 0.000 1.007 135 V CB -0.675 31.114 31.823 -0.057 0.000 0.638 135 V HN 0.465 nan 8.190 nan 0.000 0.445 136 L N 0.781 121.852 121.223 -0.253 0.000 2.349 136 L HA -0.125 4.215 4.340 0.000 0.000 0.220 136 L C 1.978 178.708 176.870 -0.234 0.000 1.130 136 L CA 1.935 56.610 54.840 -0.275 0.000 0.791 136 L CB -1.128 40.642 42.059 -0.482 0.000 0.918 136 L HN 0.618 nan 8.230 nan 0.000 0.444 137 T N -5.746 108.635 114.554 -0.288 0.000 3.129 137 T HA 0.182 4.532 4.350 0.000 0.000 0.267 137 T C 0.576 175.207 174.700 -0.116 0.000 1.018 137 T CA -0.268 61.722 62.100 -0.184 0.000 0.903 137 T CB 0.350 69.073 68.868 -0.242 0.000 1.067 137 T HN -0.031 nan 8.240 nan 0.000 0.549 138 S N 2.249 117.904 115.700 -0.075 0.000 2.422 138 S HA 0.352 4.822 4.470 0.000 0.000 0.308 138 S C 0.002 174.646 174.600 0.073 0.000 1.097 138 S CA -0.820 57.338 58.200 -0.070 0.000 1.099 138 S CB 0.898 63.961 63.200 -0.229 0.000 0.976 138 S HN 0.262 nan 8.310 nan 0.000 0.471 139 K N 3.611 124.000 120.400 -0.019 0.000 2.150 139 K HA 0.111 4.431 4.320 0.000 0.000 0.261 139 K C -0.620 176.102 176.600 0.204 0.000 1.127 139 K CA -0.146 56.133 56.287 -0.015 0.000 0.989 139 K CB 0.105 32.501 32.500 -0.173 0.000 1.475 139 K HN 0.624 nan 8.250 nan 0.000 0.391 140 Y N 0.447 120.772 120.300 0.042 0.000 2.537 140 Y HA 0.131 4.681 4.550 0.000 0.000 0.303 140 Y C 1.294 177.239 175.900 0.075 0.000 1.176 140 Y CA -0.579 57.546 58.100 0.042 0.000 1.273 140 Y CB -1.174 37.303 38.460 0.027 0.000 1.110 140 Y HN 0.355 nan 8.280 nan 0.000 0.518 141 R N 0.000 120.671 120.500 0.285 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.211 56.100 0.185 0.000 0.921 141 R CB 0.000 30.379 30.300 0.132 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535