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 1y0c_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 L N 3.788 125.030 121.223 0.031 0.000 2.360 2 L HA 0.638 4.983 4.340 0.008 0.000 0.276 2 L C 1.290 178.174 176.870 0.023 0.000 1.121 2 L CA -0.454 54.411 54.840 0.041 0.000 0.845 2 L CB 1.233 43.336 42.059 0.073 0.000 1.143 2 L HN 1.053 nan 8.230 nan 0.000 0.452 3 S N 3.089 118.799 115.700 0.016 0.000 2.645 3 S HA 0.376 4.850 4.470 0.008 0.000 0.266 3 S C -1.873 172.729 174.600 0.003 0.000 1.258 3 S CA -1.187 57.017 58.200 0.007 0.000 0.990 3 S CB 1.327 64.528 63.200 0.003 0.000 0.967 3 S HN 0.382 nan 8.310 nan 0.000 0.556 4 P HA -0.009 nan 4.420 nan 0.000 0.215 4 P C 1.533 178.828 177.300 -0.008 0.000 1.153 4 P CA 1.864 64.961 63.100 -0.005 0.000 0.853 4 P CB -0.232 31.466 31.700 -0.005 0.000 0.788 5 A N -0.209 122.607 122.820 -0.007 0.000 1.902 5 A HA -0.217 4.108 4.320 0.008 0.000 0.217 5 A C 2.028 179.605 177.584 -0.012 0.000 1.181 5 A CA 1.978 54.009 52.037 -0.009 0.000 0.623 5 A CB -1.415 17.580 19.000 -0.009 0.000 0.818 5 A HN 0.081 nan 8.150 nan 0.000 0.443 6 D N 0.114 120.510 120.400 -0.007 0.000 2.087 6 D HA -0.153 4.491 4.640 0.008 0.000 0.192 6 D C 1.943 178.225 176.300 -0.029 0.000 0.993 6 D CA 1.668 55.666 54.000 -0.004 0.000 0.828 6 D CB -0.346 40.464 40.800 0.018 0.000 0.968 6 D HN 0.530 nan 8.370 nan 0.000 0.448 7 K N 0.124 120.507 120.400 -0.028 0.000 2.103 7 K HA -0.086 4.239 4.320 0.008 0.000 0.207 7 K C 2.200 178.760 176.600 -0.067 0.000 1.048 7 K CA 1.154 57.406 56.287 -0.059 0.000 0.930 7 K CB -0.288 32.192 32.500 -0.033 0.000 0.716 7 K HN 0.057 nan 8.250 nan 0.000 0.444 8 T N 1.561 116.092 114.554 -0.038 0.000 2.674 8 T HA -0.104 4.251 4.350 0.008 0.000 0.265 8 T C 1.620 176.303 174.700 -0.028 0.000 1.039 8 T CA 1.388 63.471 62.100 -0.029 0.000 1.150 8 T CB -0.291 68.567 68.868 -0.017 0.000 0.864 8 T HN 0.203 nan 8.240 nan 0.000 0.427 9 N N 0.961 119.645 118.700 -0.025 0.000 2.061 9 N HA -0.096 4.649 4.740 0.008 0.000 0.193 9 N C 1.948 177.447 175.510 -0.017 0.000 1.030 9 N CA 0.897 53.939 53.050 -0.014 0.000 0.856 9 N CB -0.891 37.590 38.487 -0.011 0.000 1.023 9 N HN 0.192 nan 8.380 nan 0.000 0.424 10 V N 1.472 121.340 119.914 -0.077 0.000 2.358 10 V HA -0.180 3.945 4.120 0.008 0.000 0.246 10 V C 2.207 178.244 176.094 -0.095 0.000 1.047 10 V CA 1.465 63.665 62.300 -0.166 0.000 1.035 10 V CB -0.332 31.214 31.823 -0.462 0.000 0.658 10 V HN 0.321 nan 8.190 nan 0.000 0.452 11 K N -0.031 120.317 120.400 -0.086 0.000 2.097 11 K HA -0.109 4.215 4.320 0.008 0.000 0.206 11 K C 2.277 178.904 176.600 0.046 0.000 1.049 11 K CA 1.379 57.655 56.287 -0.018 0.000 0.933 11 K CB -0.335 32.144 32.500 -0.036 0.000 0.717 11 K HN 0.487 nan 8.250 nan 0.000 0.442 12 A N 1.616 124.455 122.820 0.032 0.000 1.841 12 A HA -0.092 4.233 4.320 0.008 0.000 0.214 12 A C 2.410 180.037 177.584 0.072 0.000 1.195 12 A CA 1.779 53.842 52.037 0.043 0.000 0.611 12 A CB -0.841 18.176 19.000 0.028 0.000 0.835 12 A HN 0.306 nan 8.150 nan 0.000 0.443 13 A N -1.587 121.291 122.820 0.097 0.000 1.892 13 A HA -0.239 4.085 4.320 0.008 0.000 0.218 13 A C 2.170 179.849 177.584 0.158 0.000 1.188 13 A CA 1.552 53.673 52.037 0.139 0.000 0.631 13 A CB -0.975 18.135 19.000 0.183 0.000 0.822 13 A HN 0.828 nan 8.150 nan 0.000 0.447 14 W N 0.570 121.874 121.300 0.008 0.000 2.402 14 W HA -0.094 4.572 4.660 0.009 0.000 0.286 14 W C 2.182 178.708 176.519 0.011 0.000 1.221 14 W CA 1.302 58.654 57.345 0.012 0.000 1.257 14 W CB -0.457 28.986 29.460 -0.028 0.000 1.120 14 W HN 0.418 nan 8.180 nan 0.000 0.551 15 G N 1.026 109.887 108.800 0.102 0.000 2.476 15 G HA2 -0.303 3.661 3.960 0.008 0.000 0.218 15 G HA3 -0.303 3.661 3.960 0.008 0.000 0.218 15 G C 1.620 176.498 174.900 -0.037 0.000 1.164 15 G CA 0.902 46.021 45.100 0.033 0.000 0.768 15 G HN 0.060 nan 8.290 nan 0.000 0.560 16 K N 0.225 120.608 120.400 -0.027 0.000 2.148 16 K HA 0.044 4.368 4.320 0.008 0.000 0.204 16 K C 2.644 179.193 176.600 -0.085 0.000 1.050 16 K CA 0.478 56.750 56.287 -0.026 0.000 0.942 16 K CB -0.603 31.908 32.500 0.018 0.000 0.724 16 K HN 0.285 nan 8.250 nan 0.000 0.446 17 V N 0.772 120.545 119.914 -0.235 0.000 2.252 17 V HA -0.256 3.869 4.120 0.008 0.000 0.249 17 V C 1.876 177.736 176.094 -0.390 0.000 1.056 17 V CA 1.992 64.032 62.300 -0.432 0.000 1.022 17 V CB -1.220 30.000 31.823 -1.004 0.000 0.641 17 V HN 0.618 nan 8.190 nan 0.000 0.445 18 G N 0.008 108.591 108.800 -0.362 0.000 2.652 18 G HA2 -0.374 3.591 3.960 0.008 0.000 0.318 18 G HA3 -0.374 3.591 3.960 0.008 0.000 0.318 18 G C 1.157 175.861 174.900 -0.327 0.000 1.295 18 G CA 0.922 45.866 45.100 -0.260 0.000 0.999 18 G HN 1.276 nan 8.290 nan 0.000 0.548 19 A N -1.098 121.503 122.820 -0.365 0.000 2.186 19 A HA 0.021 4.346 4.320 0.008 0.000 0.219 19 A C 1.787 179.016 177.584 -0.592 0.000 1.159 19 A CA 2.194 53.967 52.037 -0.440 0.000 0.680 19 A CB -0.556 18.176 19.000 -0.447 0.000 0.787 19 A HN 0.733 nan 8.150 nan 0.000 0.467 20 H N -1.259 117.549 119.070 -0.437 0.000 2.553 20 H HA 0.288 4.849 4.556 0.008 0.000 0.265 20 H C 2.329 177.106 175.328 -0.918 0.000 0.964 20 H CA 0.618 56.252 56.048 -0.689 0.000 1.156 20 H CB -0.214 28.953 29.762 -0.991 0.000 1.411 20 H HN 0.541 nan 8.280 nan 0.000 0.558 21 A N 1.262 123.714 122.820 -0.613 0.000 1.903 21 A HA -0.198 4.127 4.320 0.008 0.000 0.219 21 A C 2.773 180.256 177.584 -0.170 0.000 1.191 21 A CA 1.903 53.679 52.037 -0.434 0.000 0.638 21 A CB -1.226 17.647 19.000 -0.212 0.000 0.823 21 A HN 0.461 nan 8.150 nan 0.000 0.451 22 G N -0.527 108.199 108.800 -0.124 0.000 2.446 22 G HA2 -0.243 3.721 3.960 0.008 0.000 0.217 22 G HA3 -0.243 3.721 3.960 0.008 0.000 0.217 22 G C 1.401 176.294 174.900 -0.012 0.000 1.168 22 G CA 1.026 46.105 45.100 -0.036 0.000 0.771 22 G HN 0.700 nan 8.290 nan 0.000 0.551 23 E N -0.313 119.858 120.200 -0.048 0.000 2.085 23 E HA -0.161 4.194 4.350 0.008 0.000 0.194 23 E C 2.299 178.992 176.600 0.156 0.000 0.994 23 E CA 1.125 57.548 56.400 0.039 0.000 0.801 23 E CB -0.243 29.486 29.700 0.048 0.000 0.743 23 E HN 0.535 nan 8.360 nan 0.000 0.453 24 Y N 0.572 120.803 120.300 -0.115 0.000 2.263 24 Y HA 0.011 4.566 4.550 0.008 0.000 0.292 24 Y C 2.557 178.436 175.900 -0.035 0.000 1.130 24 Y CA 0.702 58.718 58.100 -0.140 0.000 1.179 24 Y CB -1.358 36.976 38.460 -0.211 0.000 0.998 24 Y HN 0.045 nan 8.280 nan 0.000 0.532 25 G N 0.341 109.235 108.800 0.156 0.000 2.545 25 G HA2 -0.285 3.680 3.960 0.008 0.000 0.217 25 G HA3 -0.285 3.680 3.960 0.008 0.000 0.217 25 G C 2.038 176.978 174.900 0.066 0.000 1.218 25 G CA 1.923 47.088 45.100 0.109 0.000 0.787 25 G HN 0.444 nan 8.290 nan 0.000 0.571 26 A N 0.592 123.451 122.820 0.066 0.000 1.903 26 A HA -0.197 4.127 4.320 0.008 0.000 0.219 26 A C 2.228 179.842 177.584 0.049 0.000 1.191 26 A CA 2.376 54.449 52.037 0.060 0.000 0.638 26 A CB -0.679 18.354 19.000 0.055 0.000 0.823 26 A HN 0.547 nan 8.150 nan 0.000 0.451 27 E N -0.443 119.795 120.200 0.063 0.000 2.110 27 E HA -0.100 4.255 4.350 0.008 0.000 0.193 27 E C 2.141 178.744 176.600 0.005 0.000 0.988 27 E CA 0.938 57.369 56.400 0.052 0.000 0.804 27 E CB -0.249 29.490 29.700 0.064 0.000 0.745 27 E HN 0.563 nan 8.360 nan 0.000 0.458 28 A N 0.952 123.769 122.820 -0.006 0.000 1.933 28 A HA -0.136 4.188 4.320 0.008 0.000 0.218 28 A C 2.166 179.677 177.584 -0.122 0.000 1.175 28 A CA 0.989 53.002 52.037 -0.041 0.000 0.628 28 A CB -0.544 18.456 19.000 0.000 0.000 0.814 28 A HN 0.284 nan 8.150 nan 0.000 0.444 29 L N -0.915 120.211 121.223 -0.162 0.000 2.027 29 L HA -0.190 4.155 4.340 0.008 0.000 0.206 29 L C 2.662 179.211 176.870 -0.534 0.000 1.074 29 L CA 1.800 56.376 54.840 -0.440 0.000 0.745 29 L CB -0.492 41.392 42.059 -0.291 0.000 0.898 29 L HN 0.584 nan 8.230 nan 0.000 0.433 30 E N 0.460 120.570 120.200 -0.149 0.000 2.085 30 E HA -0.259 4.095 4.350 0.008 0.000 0.194 30 E C 2.338 178.929 176.600 -0.015 0.000 0.994 30 E CA 1.298 57.713 56.400 0.025 0.000 0.801 30 E CB 0.085 29.856 29.700 0.120 0.000 0.743 30 E HN 0.369 nan 8.360 nan 0.000 0.453 31 R N -0.189 120.276 120.500 -0.058 0.000 2.115 31 R HA -0.078 4.266 4.340 0.008 0.000 0.230 31 R C 2.481 178.746 176.300 -0.058 0.000 1.111 31 R CA 1.430 57.498 56.100 -0.052 0.000 0.976 31 R CB -0.246 30.021 30.300 -0.055 0.000 0.870 31 R HN 0.349 nan 8.270 nan 0.000 0.445 32 M N -0.053 119.478 119.600 -0.114 0.000 2.156 32 M HA -0.098 4.387 4.480 0.008 0.000 0.264 32 M C 1.217 177.536 176.300 0.032 0.000 1.067 32 M CA 1.631 56.922 55.300 -0.016 0.000 1.131 32 M CB 0.071 32.586 32.600 -0.141 0.000 1.368 32 M HN 0.005 nan 8.290 nan 0.000 0.416 33 F N 0.758 120.741 119.950 0.055 0.000 2.171 33 F HA -0.166 4.365 4.527 0.007 0.000 0.300 33 F C 2.108 177.919 175.800 0.019 0.000 1.090 33 F CA 1.196 59.216 58.000 0.034 0.000 1.293 33 F CB -1.110 37.885 39.000 -0.009 0.000 1.013 33 F HN 0.140 nan 8.300 nan 0.000 0.486 34 L N -1.217 120.094 121.223 0.147 0.000 2.068 34 L HA -0.144 4.201 4.340 0.008 0.000 0.204 34 L C 2.377 179.207 176.870 -0.067 0.000 1.076 34 L CA 1.240 56.105 54.840 0.043 0.000 0.753 34 L CB -0.623 41.448 42.059 0.021 0.000 0.910 34 L HN 0.028 nan 8.230 nan 0.000 0.439 35 S N -0.836 114.742 115.700 -0.203 0.000 2.395 35 S HA 0.041 4.516 4.470 0.008 0.000 0.225 35 S C 0.412 174.580 174.600 -0.720 0.000 1.027 35 S CA 0.721 58.584 58.200 -0.562 0.000 0.965 35 S CB 0.007 62.686 63.200 -0.869 0.000 0.812 35 S HN 0.194 nan 8.310 nan 0.000 0.482 36 F N 1.772 121.773 119.950 0.085 0.000 2.564 36 F HA 0.363 4.895 4.527 0.008 0.000 0.361 36 F C -2.000 173.881 175.800 0.135 0.000 1.161 36 F CA -2.204 55.852 58.000 0.094 0.000 1.198 36 F CB 1.315 40.365 39.000 0.084 0.000 1.424 36 F HN -0.034 nan 8.300 nan 0.000 0.517 37 P HA -0.182 nan 4.420 nan 0.000 0.221 37 P C 1.582 178.998 177.300 0.193 0.000 1.145 37 P CA 1.531 64.741 63.100 0.184 0.000 0.795 37 P CB -0.157 31.606 31.700 0.106 0.000 0.775 38 T N -2.771 111.908 114.554 0.208 0.000 2.962 38 T HA -0.120 4.235 4.350 0.008 0.000 0.270 38 T C 1.752 176.596 174.700 0.240 0.000 1.088 38 T CA 1.897 64.103 62.100 0.177 0.000 1.127 38 T CB -1.769 67.192 68.868 0.155 0.000 0.883 38 T HN 0.253 nan 8.240 nan 0.000 0.493 39 T N -0.018 114.742 114.554 0.342 0.000 3.007 39 T HA 0.054 4.409 4.350 0.008 0.000 0.270 39 T C 1.746 176.794 174.700 0.580 0.000 1.107 39 T CA 0.597 62.983 62.100 0.476 0.000 1.118 39 T CB -0.472 68.644 68.868 0.412 0.000 0.889 39 T HN 0.470 nan 8.240 nan 0.000 0.506 40 K N 1.356 121.985 120.400 0.381 0.000 2.439 40 K HA -0.021 4.304 4.320 0.008 0.000 0.197 40 K C 2.529 179.205 176.600 0.127 0.000 1.041 40 K CA 1.344 57.741 56.287 0.182 0.000 0.970 40 K CB -0.380 32.111 32.500 -0.015 0.000 0.773 40 K HN 0.670 nan 8.250 nan 0.000 0.479 41 T N -1.672 112.913 114.554 0.052 0.000 2.977 41 T HA -0.163 4.191 4.350 0.008 0.000 0.271 41 T C 1.366 175.880 174.700 -0.309 0.000 1.105 41 T CA 0.947 62.944 62.100 -0.172 0.000 1.116 41 T CB -0.297 68.396 68.868 -0.292 0.000 0.878 41 T HN 0.212 nan 8.240 nan 0.000 0.509 42 Y N -0.220 120.094 120.300 0.023 0.000 2.457 42 Y HA 0.454 5.009 4.550 0.008 0.000 0.263 42 Y C 0.342 175.931 175.900 -0.519 0.000 1.164 42 Y CA -1.052 56.900 58.100 -0.247 0.000 1.274 42 Y CB 0.241 38.474 38.460 -0.379 0.000 1.097 42 Y HN 0.235 nan 8.280 nan 0.000 0.523 43 F N 0.239 120.137 119.950 -0.088 0.000 2.688 43 F HA 0.338 4.869 4.527 0.008 0.000 0.376 43 F C -1.777 173.892 175.800 -0.218 0.000 1.428 43 F CA -2.126 55.659 58.000 -0.358 0.000 1.156 43 F CB 0.581 39.160 39.000 -0.701 0.000 1.141 43 F HN -0.124 nan 8.300 nan 0.000 0.521 44 P HA -0.188 nan 4.420 nan 0.000 0.223 44 P C 1.060 178.456 177.300 0.161 0.000 1.151 44 P CA 1.577 64.733 63.100 0.093 0.000 0.787 44 P CB -0.128 31.605 31.700 0.056 0.000 0.788 45 H N -2.568 116.561 119.070 0.099 0.000 2.533 45 H HA 0.275 4.835 4.556 0.008 0.000 0.271 45 H C 0.185 175.718 175.328 0.343 0.000 1.000 45 H CA -0.620 55.533 56.048 0.174 0.000 1.149 45 H CB -1.108 28.752 29.762 0.164 0.000 1.375 45 H HN 0.136 nan 8.280 nan 0.000 0.582 46 F N 1.058 120.843 119.950 -0.275 0.000 2.523 46 F HA 0.221 4.752 4.527 0.006 0.000 0.329 46 F C 0.199 175.914 175.800 -0.142 0.000 1.061 46 F CA -1.455 56.400 58.000 -0.241 0.000 0.967 46 F CB 1.791 40.627 39.000 -0.273 0.000 1.218 46 F HN -0.022 nan 8.300 nan 0.000 0.480 47 D N 2.553 122.969 120.400 0.027 0.000 2.359 47 D HA 0.215 4.859 4.640 0.008 0.000 0.230 47 D C 0.094 176.387 176.300 -0.012 0.000 1.118 47 D CA 0.027 54.019 54.000 -0.013 0.000 0.844 47 D CB 0.803 41.579 40.800 -0.041 0.000 1.059 47 D HN 0.432 nan 8.370 nan 0.000 0.493 48 L N 2.605 123.802 121.223 -0.044 0.000 2.629 48 L HA 0.096 4.440 4.340 0.008 0.000 0.230 48 L C 0.993 177.858 176.870 -0.009 0.000 1.151 48 L CA -0.265 54.516 54.840 -0.099 0.000 0.924 48 L CB -0.427 41.453 42.059 -0.299 0.000 1.137 48 L HN 0.330 nan 8.230 nan 0.000 0.457 49 S N -1.771 113.934 115.700 0.008 0.000 2.579 49 S HA -0.005 4.470 4.470 0.008 0.000 0.275 49 S C 0.058 174.696 174.600 0.065 0.000 1.345 49 S CA -0.504 57.722 58.200 0.042 0.000 1.031 49 S CB 0.495 63.710 63.200 0.026 0.000 0.892 49 S HN 0.320 nan 8.310 nan 0.000 0.529 50 H N 1.070 120.159 119.070 0.032 0.000 3.004 50 H HA 0.381 4.942 4.556 0.008 0.000 0.316 50 H C 1.555 176.901 175.328 0.031 0.000 1.014 50 H CA 1.436 57.508 56.048 0.039 0.000 1.454 50 H CB -0.365 29.415 29.762 0.030 0.000 1.472 50 H HN 1.231 nan 8.280 nan 0.000 0.571 51 G N 3.547 111.940 108.800 -0.678 0.000 2.143 51 G HA2 -0.316 3.649 3.960 0.008 0.000 0.248 51 G HA3 -0.316 3.649 3.960 0.008 0.000 0.248 51 G C 0.344 175.136 174.900 -0.180 0.000 0.991 51 G CA 0.460 45.284 45.100 -0.461 0.000 0.689 51 G HN 1.051 nan 8.290 nan 0.000 0.522 52 S N -0.230 115.398 115.700 -0.119 0.000 2.533 52 S HA 0.600 5.075 4.470 0.008 0.000 0.282 52 S C 1.810 176.363 174.600 -0.079 0.000 1.304 52 S CA 0.590 58.745 58.200 -0.075 0.000 1.063 52 S CB 1.512 64.683 63.200 -0.049 0.000 0.881 52 S HN 1.754 nan 8.310 nan 0.000 0.493 53 A N 3.688 126.456 122.820 -0.087 0.000 2.019 53 A HA -0.094 4.230 4.320 0.008 0.000 0.219 53 A C 2.274 179.787 177.584 -0.119 0.000 1.164 53 A CA 1.516 53.503 52.037 -0.083 0.000 0.644 53 A CB -0.702 18.254 19.000 -0.073 0.000 0.805 53 A HN 0.955 nan 8.150 nan 0.000 0.449 54 Q N -0.691 118.981 119.800 -0.213 0.000 2.083 54 Q HA -0.087 4.257 4.340 0.008 0.000 0.198 54 Q C 2.115 177.972 176.000 -0.239 0.000 0.969 54 Q CA 1.578 57.105 55.803 -0.460 0.000 0.838 54 Q CB -0.161 28.031 28.738 -0.910 0.000 0.900 54 Q HN 0.525 nan 8.270 nan 0.000 0.436 55 V N 0.955 120.855 119.914 -0.024 0.000 2.379 55 V HA -0.237 3.888 4.120 0.008 0.000 0.245 55 V C 2.109 178.299 176.094 0.159 0.000 1.044 55 V CA 1.548 63.976 62.300 0.212 0.000 1.036 55 V CB -0.439 31.510 31.823 0.209 0.000 0.664 55 V HN 0.268 nan 8.190 nan 0.000 0.453 56 K N 0.336 120.770 120.400 0.055 0.000 2.001 56 K HA -0.190 4.135 4.320 0.008 0.000 0.214 56 K C 2.261 178.899 176.600 0.063 0.000 1.050 56 K CA 1.845 58.154 56.287 0.037 0.000 0.934 56 K CB -0.844 31.652 32.500 -0.006 0.000 0.718 56 K HN 0.536 nan 8.250 nan 0.000 0.443 57 G N -0.138 108.694 108.800 0.053 0.000 2.442 57 G HA2 -0.311 3.654 3.960 0.008 0.000 0.219 57 G HA3 -0.311 3.654 3.960 0.008 0.000 0.219 57 G C 1.318 176.312 174.900 0.157 0.000 1.141 57 G CA 1.491 46.635 45.100 0.073 0.000 0.763 57 G HN 0.430 nan 8.290 nan 0.000 0.554 58 H N 0.619 119.775 119.070 0.144 0.000 2.428 58 H HA 0.080 4.640 4.556 0.007 0.000 0.296 58 H C 2.608 178.049 175.328 0.188 0.000 1.062 58 H CA 1.587 57.786 56.048 0.252 0.000 1.350 58 H CB -0.438 29.616 29.762 0.487 0.000 1.403 58 H HN 0.218 nan 8.280 nan 0.000 0.533 59 G N 0.529 109.387 108.800 0.098 0.000 2.421 59 G HA2 -0.352 3.613 3.960 0.008 0.000 0.216 59 G HA3 -0.352 3.613 3.960 0.008 0.000 0.216 59 G C 1.719 176.629 174.900 0.016 0.000 1.171 59 G CA 0.904 46.023 45.100 0.030 0.000 0.775 59 G HN 0.488 nan 8.290 nan 0.000 0.543 60 K N 0.555 120.976 120.400 0.035 0.000 2.001 60 K HA -0.133 4.191 4.320 0.008 0.000 0.214 60 K C 2.437 179.060 176.600 0.038 0.000 1.050 60 K CA 1.805 58.114 56.287 0.036 0.000 0.934 60 K CB -0.270 32.252 32.500 0.036 0.000 0.718 60 K HN 0.212 nan 8.250 nan 0.000 0.443 61 K N 0.005 120.423 120.400 0.029 0.000 2.059 61 K HA -0.170 4.155 4.320 0.008 0.000 0.212 61 K C 1.982 178.580 176.600 -0.003 0.000 1.050 61 K CA 2.013 58.318 56.287 0.030 0.000 0.927 61 K CB -0.215 32.325 32.500 0.066 0.000 0.714 61 K HN 0.034 nan 8.250 nan 0.000 0.447 62 V N 0.638 120.501 119.914 -0.085 0.000 2.307 62 V HA -0.246 3.878 4.120 0.008 0.000 0.245 62 V C 2.222 178.345 176.094 0.050 0.000 1.045 62 V CA 1.923 64.191 62.300 -0.054 0.000 1.024 62 V CB -0.692 31.052 31.823 -0.132 0.000 0.651 62 V HN 0.426 nan 8.190 nan 0.000 0.449 63 A N 0.394 123.276 122.820 0.104 0.000 1.859 63 A HA -0.304 4.020 4.320 0.008 0.000 0.217 63 A C 1.969 179.696 177.584 0.238 0.000 1.198 63 A CA 2.321 54.509 52.037 0.251 0.000 0.629 63 A CB -0.895 18.232 19.000 0.211 0.000 0.830 63 A HN 0.535 nan 8.150 nan 0.000 0.446 64 D N -0.007 120.485 120.400 0.152 0.000 2.158 64 D HA -0.103 4.542 4.640 0.008 0.000 0.197 64 D C 2.098 178.454 176.300 0.093 0.000 0.995 64 D CA 1.679 55.755 54.000 0.127 0.000 0.846 64 D CB -0.437 40.416 40.800 0.088 0.000 0.941 64 D HN 0.473 nan 8.370 nan 0.000 0.456 65 A N 0.198 123.055 122.820 0.062 0.000 1.968 65 A HA -0.034 4.290 4.320 0.008 0.000 0.217 65 A C 2.320 179.896 177.584 -0.013 0.000 1.169 65 A CA 0.539 52.593 52.037 0.027 0.000 0.638 65 A CB -0.564 18.452 19.000 0.026 0.000 0.812 65 A HN 0.192 nan 8.150 nan 0.000 0.446 66 L N -0.691 120.507 121.223 -0.041 0.000 2.046 66 L HA -0.162 4.183 4.340 0.008 0.000 0.208 66 L C 2.797 179.493 176.870 -0.291 0.000 1.077 66 L CA 1.812 56.532 54.840 -0.201 0.000 0.747 66 L CB -0.840 41.045 42.059 -0.291 0.000 0.896 66 L HN 0.357 nan 8.230 nan 0.000 0.432 67 T N -0.609 113.863 114.554 -0.138 0.000 2.652 67 T HA -0.230 4.125 4.350 0.008 0.000 0.267 67 T C 1.657 176.384 174.700 0.045 0.000 1.039 67 T CA 1.942 64.049 62.100 0.011 0.000 1.153 67 T CB -0.357 68.685 68.868 0.290 0.000 0.863 67 T HN 0.283 nan 8.240 nan 0.000 0.428 68 N N 1.179 119.927 118.700 0.081 0.000 2.205 68 N HA -0.045 4.700 4.740 0.008 0.000 0.186 68 N C 1.746 177.383 175.510 0.211 0.000 1.015 68 N CA 1.354 54.491 53.050 0.145 0.000 0.862 68 N CB -0.334 38.194 38.487 0.069 0.000 0.986 68 N HN 0.383 nan 8.380 nan 0.000 0.429 69 A N -0.582 122.302 122.820 0.107 0.000 2.016 69 A HA 0.058 4.383 4.320 0.008 0.000 0.217 69 A C 2.270 179.984 177.584 0.216 0.000 1.162 69 A CA 0.891 53.019 52.037 0.151 0.000 0.662 69 A CB -0.391 18.648 19.000 0.065 0.000 0.812 69 A HN 0.168 nan 8.150 nan 0.000 0.450 70 V N -0.173 119.793 119.914 0.087 0.000 2.379 70 V HA -0.184 3.940 4.120 0.008 0.000 0.245 70 V C 3.006 179.078 176.094 -0.037 0.000 1.044 70 V CA 1.737 63.979 62.300 -0.097 0.000 1.036 70 V CB -1.055 30.590 31.823 -0.297 0.000 0.664 70 V HN 0.568 nan 8.190 nan 0.000 0.453 71 A N -0.447 122.378 122.820 0.009 0.000 1.972 71 A HA -0.188 4.136 4.320 0.008 0.000 0.219 71 A C 1.541 178.951 177.584 -0.289 0.000 1.169 71 A CA 1.667 53.649 52.037 -0.092 0.000 0.635 71 A CB -0.543 18.432 19.000 -0.042 0.000 0.810 71 A HN 0.741 nan 8.150 nan 0.000 0.446 72 H N -1.913 117.168 119.070 0.018 0.000 2.481 72 H HA 0.344 4.907 4.556 0.012 0.000 0.273 72 H C 1.069 176.418 175.328 0.036 0.000 1.145 72 H CA -0.066 55.995 56.048 0.022 0.000 0.964 72 H CB 0.171 29.945 29.762 0.019 0.000 1.722 72 H HN 0.112 nan 8.280 nan 0.000 0.573 73 V N 0.232 120.203 119.914 0.095 0.000 2.546 73 V HA -0.274 3.850 4.120 0.008 0.000 0.254 73 V C 1.421 177.567 176.094 0.087 0.000 1.076 73 V CA 2.186 64.550 62.300 0.107 0.000 1.087 73 V CB 0.035 31.870 31.823 0.020 0.000 0.674 73 V HN 0.587 nan 8.190 nan 0.000 0.470 74 D N -0.834 119.602 120.400 0.059 0.000 2.249 74 D HA -0.037 4.607 4.640 0.008 0.000 0.205 74 D C 0.987 177.320 176.300 0.055 0.000 0.962 74 D CA 1.161 55.187 54.000 0.044 0.000 0.860 74 D CB 0.117 40.929 40.800 0.021 0.000 0.955 74 D HN 0.518 nan 8.370 nan 0.000 0.505 75 D N -0.461 119.991 120.400 0.087 0.000 2.895 75 D HA 0.157 4.802 4.640 0.008 0.000 0.350 75 D C 1.481 177.824 176.300 0.072 0.000 1.389 75 D CA -0.114 53.934 54.000 0.080 0.000 0.812 75 D CB 0.060 40.924 40.800 0.106 0.000 1.164 75 D HN -0.142 nan 8.370 nan 0.000 0.455 76 M N 0.187 119.822 119.600 0.059 0.000 2.073 76 M HA -0.099 4.386 4.480 0.008 0.000 0.258 76 M C -0.756 175.532 176.300 -0.020 0.000 1.070 76 M CA 1.943 57.256 55.300 0.023 0.000 1.103 76 M CB -1.201 31.404 32.600 0.008 0.000 1.321 76 M HN 0.109 nan 8.290 nan 0.000 0.405 77 P HA -0.165 nan 4.420 nan 0.000 0.218 77 P C 0.553 177.836 177.300 -0.027 0.000 1.154 77 P CA 1.651 64.733 63.100 -0.031 0.000 0.872 77 P CB -0.220 31.468 31.700 -0.021 0.000 0.790 78 N N -1.288 117.402 118.700 -0.018 0.000 2.251 78 N HA 0.001 4.746 4.740 0.008 0.000 0.181 78 N C 1.762 177.238 175.510 -0.057 0.000 1.019 78 N CA 1.016 54.053 53.050 -0.022 0.000 0.862 78 N CB -0.719 37.767 38.487 -0.002 0.000 0.992 78 N HN -0.026 nan 8.380 nan 0.000 0.429 79 A N 0.326 123.096 122.820 -0.084 0.000 1.972 79 A HA -0.024 4.301 4.320 0.008 0.000 0.219 79 A C 1.435 178.937 177.584 -0.137 0.000 1.169 79 A CA 1.098 53.013 52.037 -0.204 0.000 0.635 79 A CB -0.389 18.431 19.000 -0.300 0.000 0.810 79 A HN 0.254 nan 8.150 nan 0.000 0.446 80 L N 0.132 121.307 121.223 -0.081 0.000 2.965 80 L HA 0.080 4.425 4.340 0.008 0.000 0.254 80 L C 2.162 179.013 176.870 -0.031 0.000 1.220 80 L CA 0.509 55.315 54.840 -0.057 0.000 1.023 80 L CB 0.066 42.082 42.059 -0.072 0.000 1.355 80 L HN 0.487 nan 8.230 nan 0.000 0.545 81 S N 1.134 116.818 115.700 -0.026 0.000 2.359 81 S HA -0.291 4.183 4.470 0.008 0.000 0.223 81 S C 2.206 176.817 174.600 0.018 0.000 1.039 81 S CA 1.367 59.564 58.200 -0.005 0.000 1.042 81 S CB -0.249 62.950 63.200 -0.002 0.000 0.915 81 S HN 0.403 nan 8.310 nan 0.000 0.439 82 A N 1.544 124.377 122.820 0.021 0.000 1.908 82 A HA 0.053 4.377 4.320 0.008 0.000 0.218 82 A C 2.339 179.965 177.584 0.071 0.000 1.181 82 A CA 1.705 53.766 52.037 0.041 0.000 0.627 82 A CB -0.948 18.072 19.000 0.033 0.000 0.818 82 A HN 0.526 nan 8.150 nan 0.000 0.445 83 L N -0.110 121.159 121.223 0.077 0.000 2.093 83 L HA -0.109 4.236 4.340 0.008 0.000 0.208 83 L C 2.746 179.733 176.870 0.195 0.000 1.085 83 L CA 1.828 56.760 54.840 0.154 0.000 0.755 83 L CB -0.198 41.925 42.059 0.107 0.000 0.904 83 L HN 0.341 nan 8.230 nan 0.000 0.435 84 S N -0.903 114.843 115.700 0.076 0.000 2.423 84 S HA -0.148 4.327 4.470 0.008 0.000 0.231 84 S C 1.471 176.094 174.600 0.038 0.000 1.014 84 S CA 1.014 59.243 58.200 0.049 0.000 0.965 84 S CB -0.276 62.916 63.200 -0.013 0.000 0.785 84 S HN 0.429 nan 8.310 nan 0.000 0.495 85 D N 1.534 121.951 120.400 0.029 0.000 2.085 85 D HA -0.013 4.632 4.640 0.008 0.000 0.199 85 D C 1.977 178.265 176.300 -0.020 0.000 0.981 85 D CA 0.594 54.593 54.000 -0.003 0.000 0.834 85 D CB -0.564 40.296 40.800 0.099 0.000 0.992 85 D HN 0.229 nan 8.370 nan 0.000 0.457 86 L N 0.703 121.960 121.223 0.057 0.000 1.990 86 L HA -0.243 4.101 4.340 0.008 0.000 0.213 86 L C 2.079 178.912 176.870 -0.062 0.000 1.072 86 L CA 2.039 56.886 54.840 0.012 0.000 0.755 86 L CB -0.699 41.377 42.059 0.029 0.000 0.889 86 L HN 0.089 nan 8.230 nan 0.000 0.432 87 H N -0.615 118.467 119.070 0.020 0.000 2.357 87 H HA 0.031 4.590 4.556 0.005 0.000 0.301 87 H C 2.152 177.382 175.328 -0.163 0.000 1.082 87 H CA 1.560 57.662 56.048 0.091 0.000 1.342 87 H CB -0.451 29.524 29.762 0.355 0.000 1.389 87 H HN 0.537 nan 8.280 nan 0.000 0.511 88 A N 0.262 122.929 122.820 -0.255 0.000 1.897 88 A HA -0.132 4.192 4.320 0.008 0.000 0.215 88 A C 1.415 178.561 177.584 -0.730 0.000 1.181 88 A CA 1.567 53.085 52.037 -0.865 0.000 0.620 88 A CB -0.137 18.440 19.000 -0.705 0.000 0.821 88 A HN 0.472 nan 8.150 nan 0.000 0.443 89 H N -1.765 117.180 119.070 -0.209 0.000 2.750 89 H HA 0.190 4.748 4.556 0.004 0.000 0.263 89 H C 1.691 176.942 175.328 -0.128 0.000 0.964 89 H CA 1.164 57.119 56.048 -0.154 0.000 1.205 89 H CB 0.338 30.047 29.762 -0.089 0.000 1.454 89 H HN 0.647 nan 8.280 nan 0.000 0.503 90 K N 0.968 121.340 120.400 -0.047 0.000 2.324 90 K HA 0.129 4.453 4.320 0.008 0.000 0.222 90 K C 1.818 178.356 176.600 -0.103 0.000 1.107 90 K CA 0.049 56.299 56.287 -0.062 0.000 0.873 90 K CB 0.172 32.639 32.500 -0.055 0.000 1.270 90 K HN -0.044 nan 8.250 nan 0.000 0.456 91 L N 1.019 122.154 121.223 -0.147 0.000 1.994 91 L HA -0.020 4.325 4.340 0.008 0.000 0.208 91 L C 0.784 177.611 176.870 -0.072 0.000 1.071 91 L CA 1.267 56.015 54.840 -0.154 0.000 0.745 91 L CB -0.453 41.425 42.059 -0.302 0.000 0.892 91 L HN 0.363 nan 8.230 nan 0.000 0.431 92 R N -0.656 119.779 120.500 -0.108 0.000 3.422 92 R HA -0.136 4.208 4.340 0.008 0.000 0.267 92 R C -0.559 175.825 176.300 0.141 0.000 1.074 92 R CA -0.156 55.876 56.100 -0.113 0.000 0.718 92 R CB -2.046 28.192 30.300 -0.103 0.000 1.157 92 R HN 0.124 nan 8.270 nan 0.000 0.440 93 V N 1.018 121.045 119.914 0.187 0.000 2.655 93 V HA -0.030 4.094 4.120 0.008 0.000 0.300 93 V C 1.256 177.534 176.094 0.307 0.000 1.044 93 V CA 0.105 62.361 62.300 -0.073 0.000 1.095 93 V CB 0.987 32.617 31.823 -0.323 0.000 0.952 93 V HN 0.181 nan 8.190 nan 0.000 0.485 94 D N 6.056 126.599 120.400 0.240 0.000 2.458 94 D HA 0.063 4.708 4.640 0.008 0.000 0.243 94 D C -1.554 174.882 176.300 0.225 0.000 1.146 94 D CA -1.279 52.897 54.000 0.293 0.000 0.877 94 D CB 1.890 42.849 40.800 0.266 0.000 1.176 94 D HN 0.279 nan 8.370 nan 0.000 0.461 95 P HA -0.159 nan 4.420 nan 0.000 0.218 95 P C 1.505 178.874 177.300 0.115 0.000 1.146 95 P CA 0.519 63.649 63.100 0.050 0.000 0.820 95 P CB 0.305 31.890 31.700 -0.191 0.000 0.778 96 V N -0.456 119.502 119.914 0.074 0.000 2.490 96 V HA -0.262 3.862 4.120 0.008 0.000 0.250 96 V C 1.733 177.831 176.094 0.006 0.000 1.061 96 V CA 2.058 64.375 62.300 0.028 0.000 1.064 96 V CB -1.485 30.351 31.823 0.023 0.000 0.670 96 V HN 0.195 nan 8.190 nan 0.000 0.461 97 N N -0.260 118.445 118.700 0.007 0.000 2.381 97 N HA -0.087 4.658 4.740 0.008 0.000 0.182 97 N C 1.554 176.967 175.510 -0.161 0.000 1.025 97 N CA 1.023 54.009 53.050 -0.107 0.000 0.888 97 N CB -0.281 38.088 38.487 -0.196 0.000 0.965 97 N HN 0.456 nan 8.380 nan 0.000 0.438 98 F N 1.414 121.294 119.950 -0.117 0.000 2.234 98 F HA -0.061 4.471 4.527 0.007 0.000 0.299 98 F C 1.954 177.690 175.800 -0.107 0.000 1.087 98 F CA 0.941 58.867 58.000 -0.124 0.000 1.340 98 F CB -0.067 38.829 39.000 -0.175 0.000 1.031 98 F HN -0.020 nan 8.300 nan 0.000 0.500 99 K N 0.225 120.647 120.400 0.038 0.000 2.211 99 K HA -0.076 4.248 4.320 0.008 0.000 0.203 99 K C 1.878 178.439 176.600 -0.065 0.000 1.050 99 K CA 1.041 57.317 56.287 -0.018 0.000 0.945 99 K CB -0.284 32.184 32.500 -0.054 0.000 0.732 99 K HN 0.329 nan 8.250 nan 0.000 0.451 100 L N 0.815 121.943 121.223 -0.159 0.000 2.044 100 L HA -0.094 4.251 4.340 0.008 0.000 0.205 100 L C 2.451 179.308 176.870 -0.022 0.000 1.075 100 L CA 0.786 55.465 54.840 -0.269 0.000 0.747 100 L CB -0.473 41.301 42.059 -0.474 0.000 0.903 100 L HN 0.172 nan 8.230 nan 0.000 0.435 101 L N -0.538 120.664 121.223 -0.036 0.000 2.017 101 L HA -0.210 4.134 4.340 0.008 0.000 0.208 101 L C 2.759 179.651 176.870 0.038 0.000 1.073 101 L CA 1.330 56.164 54.840 -0.011 0.000 0.745 101 L CB -0.110 41.912 42.059 -0.062 0.000 0.894 101 L HN 0.264 nan 8.230 nan 0.000 0.432 102 S N -0.995 114.734 115.700 0.048 0.000 2.359 102 S HA -0.331 4.144 4.470 0.008 0.000 0.223 102 S C 1.803 176.476 174.600 0.121 0.000 1.039 102 S CA 1.901 60.147 58.200 0.077 0.000 1.042 102 S CB -0.504 62.737 63.200 0.068 0.000 0.915 102 S HN 0.663 nan 8.310 nan 0.000 0.439 103 H N 0.267 119.368 119.070 0.051 0.000 2.319 103 H HA -0.109 4.451 4.556 0.007 0.000 0.297 103 H C 2.157 177.536 175.328 0.085 0.000 1.097 103 H CA 2.045 58.142 56.048 0.083 0.000 1.285 103 H CB -0.761 29.057 29.762 0.092 0.000 1.368 103 H HN 0.393 nan 8.280 nan 0.000 0.495 104 C N -0.055 119.239 119.300 -0.011 0.000 2.419 104 C HA -0.048 4.417 4.460 0.008 0.000 0.281 104 C C 2.721 177.660 174.990 -0.085 0.000 1.336 104 C CA 0.547 59.520 59.018 -0.075 0.000 1.770 104 C CB -1.125 26.648 27.740 0.055 0.000 1.929 104 C HN 0.559 nan 8.230 nan 0.000 0.509 105 L N 0.101 121.314 121.223 -0.016 0.000 2.095 105 L HA 0.036 4.381 4.340 0.008 0.000 0.204 105 L C 2.303 179.176 176.870 0.005 0.000 1.080 105 L CA 1.544 56.407 54.840 0.038 0.000 0.759 105 L CB -1.023 41.099 42.059 0.104 0.000 0.914 105 L HN 0.294 nan 8.230 nan 0.000 0.439 106 L N -1.861 119.350 121.223 -0.020 0.000 1.994 106 L HA -0.240 4.105 4.340 0.008 0.000 0.208 106 L C 2.464 179.148 176.870 -0.310 0.000 1.071 106 L CA 1.099 55.899 54.840 -0.068 0.000 0.745 106 L CB -0.636 41.435 42.059 0.021 0.000 0.892 106 L HN 0.039 nan 8.230 nan 0.000 0.431 107 V N -0.286 119.428 119.914 -0.334 0.000 2.278 107 V HA -0.374 3.751 4.120 0.008 0.000 0.251 107 V C 2.549 178.448 176.094 -0.326 0.000 1.062 107 V CA 2.573 64.652 62.300 -0.368 0.000 1.038 107 V CB -0.933 30.669 31.823 -0.369 0.000 0.646 107 V HN 0.525 nan 8.190 nan 0.000 0.447 108 T N 0.005 114.420 114.554 -0.232 0.000 2.788 108 T HA -0.112 4.243 4.350 0.008 0.000 0.268 108 T C 1.816 176.371 174.700 -0.242 0.000 1.044 108 T CA 1.429 63.419 62.100 -0.184 0.000 1.139 108 T CB -0.231 68.560 68.868 -0.128 0.000 0.867 108 T HN 0.315 nan 8.240 nan 0.000 0.454 109 L N 0.443 121.505 121.223 -0.268 0.000 2.131 109 L HA 0.042 4.387 4.340 0.008 0.000 0.206 109 L C 3.071 179.681 176.870 -0.434 0.000 1.087 109 L CA 0.915 55.604 54.840 -0.251 0.000 0.767 109 L CB -0.686 41.344 42.059 -0.047 0.000 0.917 109 L HN 0.233 nan 8.230 nan 0.000 0.441 110 A N 0.428 122.753 122.820 -0.826 0.000 1.883 110 A HA -0.234 4.090 4.320 0.008 0.000 0.217 110 A C 2.480 179.774 177.584 -0.483 0.000 1.186 110 A CA 1.931 53.317 52.037 -1.085 0.000 0.624 110 A CB -0.721 17.475 19.000 -1.339 0.000 0.822 110 A HN 0.405 nan 8.150 nan 0.000 0.444 111 A N -2.057 120.515 122.820 -0.413 0.000 2.067 111 A HA -0.135 4.190 4.320 0.008 0.000 0.219 111 A C 1.907 179.207 177.584 -0.474 0.000 1.158 111 A CA 1.527 53.327 52.037 -0.395 0.000 0.661 111 A CB -0.616 18.138 19.000 -0.411 0.000 0.801 111 A HN 0.727 nan 8.150 nan 0.000 0.452 112 H N -2.020 116.841 119.070 -0.347 0.000 2.885 112 H HA 0.314 4.875 4.556 0.008 0.000 0.260 112 H C -0.208 175.018 175.328 -0.169 0.000 0.985 112 H CA 0.166 56.026 56.048 -0.312 0.000 1.210 112 H CB 0.498 29.897 29.762 -0.604 0.000 1.466 112 H HN 0.325 nan 8.280 nan 0.000 0.493 113 L N 3.202 124.407 121.223 -0.029 0.000 2.784 113 L HA 0.213 4.558 4.340 0.008 0.000 0.241 113 L C -1.699 175.211 176.870 0.065 0.000 1.352 113 L CA -1.460 53.406 54.840 0.043 0.000 0.911 113 L CB 1.176 43.292 42.059 0.096 0.000 1.227 113 L HN -0.062 nan 8.230 nan 0.000 0.501 114 P HA -0.293 nan 4.420 nan 0.000 0.211 114 P C 1.546 178.896 177.300 0.083 0.000 1.181 114 P CA 1.994 65.118 63.100 0.040 0.000 0.929 114 P CB 0.393 32.092 31.700 -0.002 0.000 0.789 115 A N -0.029 122.825 122.820 0.057 0.000 1.978 115 A HA -0.210 4.115 4.320 0.008 0.000 0.220 115 A C 1.982 179.610 177.584 0.073 0.000 1.170 115 A CA 2.096 54.166 52.037 0.055 0.000 0.636 115 A CB -1.187 17.835 19.000 0.037 0.000 0.810 115 A HN 0.226 nan 8.150 nan 0.000 0.448 116 E N -1.699 118.560 120.200 0.098 0.000 2.385 116 E HA 0.115 4.469 4.350 0.008 0.000 0.194 116 E C 0.372 177.065 176.600 0.154 0.000 1.013 116 E CA -0.031 56.434 56.400 0.109 0.000 0.866 116 E CB -0.128 29.637 29.700 0.108 0.000 0.832 116 E HN 0.542 nan 8.360 nan 0.000 0.500 117 F N 2.725 122.687 119.950 0.021 0.000 2.733 117 F HA 0.120 4.651 4.527 0.007 0.000 0.344 117 F C 0.436 176.264 175.800 0.048 0.000 1.179 117 F CA -0.573 57.442 58.000 0.025 0.000 1.316 117 F CB -0.679 38.312 39.000 -0.014 0.000 1.577 117 F HN -0.190 nan 8.300 nan 0.000 0.591 118 T N -0.213 114.256 114.554 -0.141 0.000 2.813 118 T HA 0.198 4.553 4.350 0.008 0.000 0.297 118 T C -1.497 173.058 174.700 -0.241 0.000 1.036 118 T CA -1.432 60.589 62.100 -0.131 0.000 1.044 118 T CB 1.183 70.016 68.868 -0.059 0.000 0.993 118 T HN 0.086 nan 8.240 nan 0.000 0.535 119 P HA -0.055 nan 4.420 nan 0.000 0.216 119 P C 1.613 178.830 177.300 -0.139 0.000 1.153 119 P CA 1.659 64.683 63.100 -0.127 0.000 0.858 119 P CB -0.304 31.353 31.700 -0.072 0.000 0.789 120 A N -0.924 121.835 122.820 -0.102 0.000 1.930 120 A HA -0.106 4.218 4.320 0.008 0.000 0.217 120 A C 2.298 179.837 177.584 -0.074 0.000 1.175 120 A CA 1.488 53.479 52.037 -0.077 0.000 0.627 120 A CB -1.538 17.433 19.000 -0.050 0.000 0.815 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.615 119.238 119.914 -0.101 0.000 2.453 121 V HA -0.245 3.880 4.120 0.008 0.000 0.247 121 V C 2.356 178.396 176.094 -0.091 0.000 1.048 121 V CA 2.050 64.304 62.300 -0.077 0.000 1.049 121 V CB -1.018 30.769 31.823 -0.060 0.000 0.672 121 V HN 0.858 nan 8.190 nan 0.000 0.457 122 H N 0.487 119.285 119.070 -0.453 0.000 2.289 122 H HA -0.234 4.326 4.556 0.007 0.000 0.296 122 H C 2.274 177.534 175.328 -0.112 0.000 1.091 122 H CA 1.654 57.404 56.048 -0.497 0.000 1.274 122 H CB 0.064 29.372 29.762 -0.758 0.000 1.364 122 H HN 0.407 nan 8.280 nan 0.000 0.490 123 A N 0.281 123.079 122.820 -0.037 0.000 1.873 123 A HA -0.222 4.102 4.320 0.008 0.000 0.218 123 A C 2.646 180.256 177.584 0.043 0.000 1.193 123 A CA 2.082 54.093 52.037 -0.043 0.000 0.629 123 A CB -1.052 17.901 19.000 -0.079 0.000 0.826 123 A HN 0.526 nan 8.150 nan 0.000 0.447 124 S N -0.298 115.429 115.700 0.045 0.000 2.353 124 S HA -0.115 4.359 4.470 0.008 0.000 0.222 124 S C 1.880 176.566 174.600 0.144 0.000 1.035 124 S CA 1.516 59.757 58.200 0.068 0.000 1.025 124 S CB -0.513 62.705 63.200 0.031 0.000 0.902 124 S HN 0.482 nan 8.310 nan 0.000 0.440 125 L N 1.023 122.352 121.223 0.177 0.000 2.042 125 L HA -0.199 4.146 4.340 0.008 0.000 0.210 125 L C 2.399 179.453 176.870 0.307 0.000 1.076 125 L CA 1.582 56.591 54.840 0.281 0.000 0.749 125 L CB -0.605 41.642 42.059 0.314 0.000 0.893 125 L HN 0.290 nan 8.230 nan 0.000 0.432 126 D N 0.122 120.679 120.400 0.262 0.000 2.092 126 D HA -0.209 4.436 4.640 0.008 0.000 0.193 126 D C 2.185 178.573 176.300 0.146 0.000 0.994 126 D CA 1.441 55.570 54.000 0.215 0.000 0.828 126 D CB 0.119 41.049 40.800 0.216 0.000 0.963 126 D HN 0.078 nan 8.370 nan 0.000 0.450 127 K N -0.953 119.526 120.400 0.131 0.000 2.103 127 K HA -0.146 4.179 4.320 0.008 0.000 0.207 127 K C 2.050 178.720 176.600 0.116 0.000 1.048 127 K CA 0.848 57.192 56.287 0.095 0.000 0.930 127 K CB -0.306 32.242 32.500 0.081 0.000 0.716 127 K HN 0.200 nan 8.250 nan 0.000 0.444 128 F N 1.760 121.717 119.950 0.012 0.000 2.075 128 F HA -0.156 4.375 4.527 0.006 0.000 0.297 128 F C 1.755 177.542 175.800 -0.022 0.000 1.113 128 F CA 1.340 59.334 58.000 -0.010 0.000 1.218 128 F CB -0.413 38.583 39.000 -0.007 0.000 0.984 128 F HN -0.125 nan 8.300 nan 0.000 0.472 129 L N -0.031 121.122 121.223 -0.117 0.000 2.083 129 L HA -0.197 4.148 4.340 0.008 0.000 0.209 129 L C 2.769 179.528 176.870 -0.185 0.000 1.083 129 L CA 1.161 55.869 54.840 -0.219 0.000 0.752 129 L CB -1.160 40.897 42.059 -0.005 0.000 0.899 129 L HN 0.286 nan 8.230 nan 0.000 0.433 130 A N -0.721 122.044 122.820 -0.092 0.000 1.902 130 A HA -0.191 4.134 4.320 0.008 0.000 0.217 130 A C 2.506 180.003 177.584 -0.146 0.000 1.181 130 A CA 2.068 54.051 52.037 -0.089 0.000 0.623 130 A CB -0.601 18.378 19.000 -0.037 0.000 0.818 130 A HN 0.368 nan 8.150 nan 0.000 0.443 131 S N -0.413 115.195 115.700 -0.154 0.000 2.368 131 S HA -0.128 4.346 4.470 0.008 0.000 0.225 131 S C 1.881 176.336 174.600 -0.242 0.000 1.030 131 S CA 1.399 59.502 58.200 -0.161 0.000 0.999 131 S CB -0.466 62.676 63.200 -0.095 0.000 0.844 131 S HN 0.338 nan 8.310 nan 0.000 0.459 132 V N 1.502 121.193 119.914 -0.371 0.000 2.343 132 V HA -0.165 3.960 4.120 0.008 0.000 0.247 132 V C 2.447 178.352 176.094 -0.314 0.000 1.051 132 V CA 1.821 63.885 62.300 -0.394 0.000 1.036 132 V CB -0.842 30.625 31.823 -0.593 0.000 0.654 132 V HN 0.418 nan 8.190 nan 0.000 0.451 133 S N -0.473 115.055 115.700 -0.286 0.000 2.356 133 S HA -0.201 4.273 4.470 0.008 0.000 0.223 133 S C 2.118 176.436 174.600 -0.469 0.000 1.032 133 S CA 1.983 59.977 58.200 -0.344 0.000 1.005 133 S CB -0.399 62.683 63.200 -0.196 0.000 0.867 133 S HN 0.686 nan 8.310 nan 0.000 0.449 134 T N 2.004 116.364 114.554 -0.323 0.000 2.684 134 T HA -0.083 4.271 4.350 0.008 0.000 0.267 134 T C 1.909 176.437 174.700 -0.287 0.000 1.036 134 T CA 1.338 63.267 62.100 -0.285 0.000 1.148 134 T CB -0.457 68.300 68.868 -0.186 0.000 0.863 134 T HN 0.166 nan 8.240 nan 0.000 0.436 135 V N 1.512 121.273 119.914 -0.255 0.000 2.295 135 V HA -0.096 4.029 4.120 0.008 0.000 0.246 135 V C 2.468 178.415 176.094 -0.246 0.000 1.049 135 V CA 1.429 63.606 62.300 -0.206 0.000 1.024 135 V CB -0.608 31.116 31.823 -0.164 0.000 0.648 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N 0.608 121.616 121.223 -0.357 0.000 2.265 136 L HA -0.100 4.245 4.340 0.008 0.000 0.215 136 L C 2.157 178.728 176.870 -0.497 0.000 1.117 136 L CA 1.915 56.504 54.840 -0.418 0.000 0.782 136 L CB -0.728 41.015 42.059 -0.526 0.000 0.914 136 L HN 0.624 nan 8.230 nan 0.000 0.441 137 T N -5.626 108.532 114.554 -0.659 0.000 3.129 137 T HA 0.058 4.413 4.350 0.008 0.000 0.267 137 T C 1.607 176.077 174.700 -0.382 0.000 1.018 137 T CA 0.335 61.926 62.100 -0.848 0.000 0.903 137 T CB 0.231 68.367 68.868 -1.222 0.000 1.067 137 T HN 0.264 nan 8.240 nan 0.000 0.549 138 S N 1.815 117.394 115.700 -0.202 0.000 2.428 138 S HA 0.076 4.551 4.470 0.008 0.000 0.230 138 S C 1.489 176.096 174.600 0.011 0.000 1.014 138 S CA 0.177 58.320 58.200 -0.094 0.000 0.957 138 S CB -0.432 62.713 63.200 -0.092 0.000 0.784 138 S HN 0.539 nan 8.310 nan 0.000 0.499 139 K N 0.138 120.585 120.400 0.078 0.000 2.493 139 K HA 0.368 4.692 4.320 0.008 0.000 0.207 139 K C 0.269 176.947 176.600 0.130 0.000 1.033 139 K CA -0.292 56.044 56.287 0.081 0.000 1.161 139 K CB -0.169 32.332 32.500 0.002 0.000 0.873 139 K HN 0.351 nan 8.250 nan 0.000 0.491 140 F N 1.898 121.795 119.950 -0.088 0.000 2.234 140 F HA -0.159 4.372 4.527 0.006 0.000 0.299 140 F C 1.160 176.961 175.800 0.001 0.000 1.087 140 F CA 0.671 58.637 58.000 -0.058 0.000 1.340 140 F CB 0.331 39.297 39.000 -0.057 0.000 1.031 140 F HN 0.115 nan 8.300 nan 0.000 0.500 141 R N 0.000 120.599 120.500 0.165 0.000 2.786 141 R HA 0.000 4.345 4.340 0.008 0.000 0.208 141 R CA 0.000 56.163 56.100 0.105 0.000 0.921 141 R CB 0.000 30.357 30.300 0.096 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535