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 1xzv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDAVNFKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 3.514 124.756 121.223 0.032 0.000 2.290 2 L HA 0.642 4.981 4.340 -0.002 0.000 0.284 2 L C 1.198 178.083 176.870 0.026 0.000 1.078 2 L CA -0.556 54.310 54.840 0.043 0.000 0.815 2 L CB 1.323 43.427 42.059 0.075 0.000 1.162 2 L HN 1.094 nan 8.230 nan 0.000 0.435 3 S N 3.043 118.755 115.700 0.019 0.000 2.669 3 S HA 0.388 4.857 4.470 -0.002 0.000 0.270 3 S C -1.902 172.702 174.600 0.006 0.000 1.225 3 S CA -1.225 56.980 58.200 0.010 0.000 0.991 3 S CB 1.376 64.579 63.200 0.005 0.000 0.987 3 S HN 0.368 nan 8.310 nan 0.000 0.552 4 P HA -0.069 nan 4.420 nan 0.000 0.216 4 P C 1.593 178.890 177.300 -0.005 0.000 1.153 4 P CA 2.038 65.137 63.100 -0.001 0.000 0.858 4 P CB -0.274 31.425 31.700 -0.002 0.000 0.789 5 A N -0.023 122.795 122.820 -0.005 0.000 1.865 5 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 5 A C 2.085 179.663 177.584 -0.010 0.000 1.191 5 A CA 2.203 54.235 52.037 -0.008 0.000 0.623 5 A CB -1.555 17.441 19.000 -0.008 0.000 0.826 5 A HN 0.096 nan 8.150 nan 0.000 0.444 6 D N -0.145 120.253 120.400 -0.004 0.000 2.116 6 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 6 D C 1.950 178.236 176.300 -0.023 0.000 0.998 6 D CA 1.696 55.695 54.000 -0.001 0.000 0.836 6 D CB -0.299 40.514 40.800 0.021 0.000 0.951 6 D HN 0.549 nan 8.370 nan 0.000 0.449 7 K N -0.068 120.319 120.400 -0.020 0.000 2.057 7 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 7 K C 2.208 178.777 176.600 -0.052 0.000 1.049 7 K CA 1.231 57.492 56.287 -0.043 0.000 0.931 7 K CB -0.204 32.283 32.500 -0.021 0.000 0.714 7 K HN 0.066 nan 8.250 nan 0.000 0.440 8 T N 1.184 115.719 114.554 -0.031 0.000 2.777 8 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 8 T C 1.512 176.197 174.700 -0.025 0.000 1.040 8 T CA 1.408 63.494 62.100 -0.024 0.000 1.141 8 T CB -0.343 68.516 68.868 -0.015 0.000 0.868 8 T HN 0.334 nan 8.240 nan 0.000 0.444 9 N N 0.489 119.173 118.700 -0.027 0.000 2.069 9 N HA -0.095 4.644 4.740 -0.002 0.000 0.191 9 N C 1.855 177.349 175.510 -0.026 0.000 1.031 9 N CA 0.989 54.027 53.050 -0.021 0.000 0.852 9 N CB -0.217 38.259 38.487 -0.019 0.000 1.018 9 N HN 0.108 nan 8.380 nan 0.000 0.423 10 V N 1.751 121.616 119.914 -0.082 0.000 2.358 10 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 10 V C 2.073 178.108 176.094 -0.098 0.000 1.047 10 V CA 1.526 63.724 62.300 -0.170 0.000 1.035 10 V CB -0.334 31.220 31.823 -0.449 0.000 0.658 10 V HN 0.276 nan 8.190 nan 0.000 0.452 11 K N 0.100 120.453 120.400 -0.078 0.000 2.097 11 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 11 K C 2.290 178.916 176.600 0.043 0.000 1.050 11 K CA 1.372 57.652 56.287 -0.011 0.000 0.938 11 K CB -0.345 32.138 32.500 -0.029 0.000 0.718 11 K HN 0.476 nan 8.250 nan 0.000 0.442 12 A N 1.828 124.662 122.820 0.023 0.000 1.845 12 A HA -0.114 4.205 4.320 -0.002 0.000 0.215 12 A C 2.445 180.061 177.584 0.053 0.000 1.195 12 A CA 1.948 54.003 52.037 0.030 0.000 0.616 12 A CB -0.832 18.178 19.000 0.016 0.000 0.832 12 A HN 0.311 nan 8.150 nan 0.000 0.443 13 A N -1.782 121.081 122.820 0.073 0.000 1.902 13 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 13 A C 2.158 179.812 177.584 0.116 0.000 1.181 13 A CA 1.422 53.522 52.037 0.105 0.000 0.623 13 A CB -0.925 18.162 19.000 0.144 0.000 0.818 13 A HN 0.828 nan 8.150 nan 0.000 0.443 14 W N 0.805 122.096 121.300 -0.016 0.000 2.402 14 W HA -0.117 4.543 4.660 -0.001 0.000 0.286 14 W C 2.094 178.612 176.519 -0.002 0.000 1.221 14 W CA 1.392 58.730 57.345 -0.010 0.000 1.257 14 W CB -0.441 28.981 29.460 -0.064 0.000 1.120 14 W HN 0.403 nan 8.180 nan 0.000 0.551 15 G N 1.129 109.980 108.800 0.086 0.000 2.476 15 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 15 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 15 G C 1.594 176.461 174.900 -0.054 0.000 1.164 15 G CA 0.964 46.077 45.100 0.021 0.000 0.768 15 G HN 0.045 nan 8.290 nan 0.000 0.560 16 K N 0.342 120.713 120.400 -0.050 0.000 2.148 16 K HA 0.023 4.342 4.320 -0.002 0.000 0.204 16 K C 2.647 179.183 176.600 -0.108 0.000 1.050 16 K CA 0.581 56.838 56.287 -0.050 0.000 0.942 16 K CB -0.859 31.637 32.500 -0.008 0.000 0.724 16 K HN 0.300 nan 8.250 nan 0.000 0.446 17 V N 0.680 120.452 119.914 -0.238 0.000 2.287 17 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 17 V C 1.896 177.768 176.094 -0.370 0.000 1.053 17 V CA 1.817 63.879 62.300 -0.397 0.000 1.027 17 V CB -1.341 29.945 31.823 -0.895 0.000 0.646 17 V HN 0.572 nan 8.190 nan 0.000 0.447 18 G N 0.258 108.860 108.800 -0.330 0.000 2.672 18 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.324 18 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.324 18 G C 1.036 175.787 174.900 -0.248 0.000 1.286 18 G CA 0.859 45.837 45.100 -0.202 0.000 1.004 18 G HN 1.286 nan 8.290 nan 0.000 0.548 19 A N -0.734 121.947 122.820 -0.231 0.000 2.235 19 A HA 0.266 4.585 4.320 -0.002 0.000 0.208 19 A C 1.627 178.886 177.584 -0.542 0.000 1.172 19 A CA 1.667 53.510 52.037 -0.324 0.000 0.786 19 A CB -0.427 18.391 19.000 -0.304 0.000 0.804 19 A HN 0.692 nan 8.150 nan 0.000 0.479 20 H N -1.437 117.318 119.070 -0.524 0.000 2.622 20 H HA 0.239 4.794 4.556 -0.002 0.000 0.269 20 H C 2.341 177.092 175.328 -0.960 0.000 0.977 20 H CA 0.611 56.156 56.048 -0.839 0.000 1.179 20 H CB 0.122 29.079 29.762 -1.342 0.000 1.458 20 H HN 0.548 nan 8.280 nan 0.000 0.531 21 A N 1.358 123.821 122.820 -0.595 0.000 1.896 21 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 21 A C 2.719 180.211 177.584 -0.153 0.000 1.206 21 A CA 2.092 53.905 52.037 -0.373 0.000 0.647 21 A CB -1.331 17.561 19.000 -0.180 0.000 0.828 21 A HN 0.472 nan 8.150 nan 0.000 0.455 22 G N -0.340 108.376 108.800 -0.139 0.000 2.514 22 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.217 22 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.217 22 G C 1.503 176.377 174.900 -0.044 0.000 1.198 22 G CA 1.399 46.461 45.100 -0.063 0.000 0.780 22 G HN 0.822 nan 8.290 nan 0.000 0.565 23 E N -0.494 119.651 120.200 -0.092 0.000 2.110 23 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 23 E C 2.117 178.792 176.600 0.125 0.000 0.988 23 E CA 0.814 57.214 56.400 0.001 0.000 0.804 23 E CB -0.504 29.197 29.700 0.003 0.000 0.745 23 E HN 0.736 nan 8.360 nan 0.000 0.458 24 Y N 0.367 120.595 120.300 -0.119 0.000 2.263 24 Y HA -0.043 4.506 4.550 -0.002 0.000 0.292 24 Y C 2.680 178.552 175.900 -0.047 0.000 1.130 24 Y CA 0.125 58.137 58.100 -0.147 0.000 1.179 24 Y CB -0.166 38.151 38.460 -0.239 0.000 0.998 24 Y HN 0.248 nan 8.280 nan 0.000 0.532 25 G N 0.351 109.236 108.800 0.142 0.000 2.421 25 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.216 25 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.216 25 G C 1.861 176.789 174.900 0.046 0.000 1.171 25 G CA 1.030 46.189 45.100 0.097 0.000 0.775 25 G HN 0.433 nan 8.290 nan 0.000 0.543 26 A N 0.645 123.493 122.820 0.046 0.000 1.883 26 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 26 A C 2.179 179.775 177.584 0.019 0.000 1.186 26 A CA 2.117 54.174 52.037 0.034 0.000 0.624 26 A CB -0.539 18.479 19.000 0.030 0.000 0.822 26 A HN 0.491 nan 8.150 nan 0.000 0.444 27 E N -0.272 119.951 120.200 0.039 0.000 2.077 27 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 27 E C 2.131 178.725 176.600 -0.009 0.000 0.989 27 E CA 0.982 57.401 56.400 0.033 0.000 0.800 27 E CB -0.244 29.499 29.700 0.071 0.000 0.746 27 E HN 0.543 nan 8.360 nan 0.000 0.452 28 A N 0.964 123.777 122.820 -0.012 0.000 1.933 28 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 28 A C 2.173 179.681 177.584 -0.127 0.000 1.175 28 A CA 0.961 52.970 52.037 -0.046 0.000 0.628 28 A CB -0.544 18.449 19.000 -0.011 0.000 0.814 28 A HN 0.285 nan 8.150 nan 0.000 0.444 29 L N -1.066 120.054 121.223 -0.173 0.000 2.017 29 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 29 L C 2.672 179.226 176.870 -0.526 0.000 1.073 29 L CA 1.909 56.486 54.840 -0.438 0.000 0.745 29 L CB -0.548 41.327 42.059 -0.306 0.000 0.894 29 L HN 0.549 nan 8.230 nan 0.000 0.432 30 E N 0.308 120.409 120.200 -0.164 0.000 2.085 30 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 30 E C 2.349 178.943 176.600 -0.010 0.000 0.994 30 E CA 1.220 57.626 56.400 0.010 0.000 0.801 30 E CB 0.105 29.844 29.700 0.065 0.000 0.743 30 E HN 0.321 nan 8.360 nan 0.000 0.453 31 R N -0.038 120.434 120.500 -0.046 0.000 2.105 31 R HA -0.146 4.193 4.340 -0.002 0.000 0.239 31 R C 2.534 178.823 176.300 -0.018 0.000 1.135 31 R CA 1.705 57.787 56.100 -0.030 0.000 0.967 31 R CB -0.368 29.909 30.300 -0.039 0.000 0.861 31 R HN 0.349 nan 8.270 nan 0.000 0.442 32 M N 0.117 119.681 119.600 -0.059 0.000 2.132 32 M HA -0.141 4.337 4.480 -0.002 0.000 0.263 32 M C 1.268 177.635 176.300 0.111 0.000 1.065 32 M CA 1.692 57.031 55.300 0.065 0.000 1.122 32 M CB 0.020 32.541 32.600 -0.131 0.000 1.365 32 M HN 0.007 nan 8.290 nan 0.000 0.411 33 F N 0.798 120.799 119.950 0.086 0.000 2.134 33 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 33 F C 2.106 177.928 175.800 0.037 0.000 1.097 33 F CA 1.208 59.244 58.000 0.060 0.000 1.264 33 F CB -1.159 37.849 39.000 0.014 0.000 1.001 33 F HN 0.149 nan 8.300 nan 0.000 0.479 34 L N -1.183 120.142 121.223 0.171 0.000 2.072 34 L HA -0.151 4.188 4.340 -0.002 0.000 0.205 34 L C 2.314 179.150 176.870 -0.056 0.000 1.079 34 L CA 1.386 56.261 54.840 0.057 0.000 0.752 34 L CB -0.786 41.295 42.059 0.036 0.000 0.906 34 L HN 0.043 nan 8.230 nan 0.000 0.436 35 S N -0.897 114.688 115.700 -0.192 0.000 2.425 35 S HA 0.067 4.536 4.470 -0.002 0.000 0.225 35 S C 0.419 174.597 174.600 -0.703 0.000 1.024 35 S CA 0.612 58.484 58.200 -0.546 0.000 0.951 35 S CB 0.056 62.724 63.200 -0.886 0.000 0.796 35 S HN 0.222 nan 8.310 nan 0.000 0.498 36 F N 0.727 120.738 119.950 0.101 0.000 2.660 36 F HA 0.395 4.921 4.527 -0.001 0.000 0.352 36 F C -2.448 173.446 175.800 0.156 0.000 1.257 36 F CA -2.146 55.919 58.000 0.110 0.000 1.200 36 F CB 1.170 40.228 39.000 0.098 0.000 1.473 36 F HN -0.070 nan 8.300 nan 0.000 0.561 37 P HA -0.171 nan 4.420 nan 0.000 0.221 37 P C 1.840 179.265 177.300 0.208 0.000 1.145 37 P CA 1.550 64.770 63.100 0.200 0.000 0.795 37 P CB -0.068 31.700 31.700 0.114 0.000 0.775 38 T N -3.793 110.893 114.554 0.220 0.000 2.929 38 T HA -0.142 4.207 4.350 -0.002 0.000 0.271 38 T C 1.652 176.507 174.700 0.260 0.000 1.085 38 T CA 1.797 64.011 62.100 0.190 0.000 1.125 38 T CB -1.687 67.280 68.868 0.165 0.000 0.874 38 T HN 0.227 nan 8.240 nan 0.000 0.494 39 T N -0.525 114.250 114.554 0.368 0.000 3.072 39 T HA 0.117 4.466 4.350 -0.002 0.000 0.266 39 T C 1.779 176.860 174.700 0.634 0.000 1.127 39 T CA 0.414 62.826 62.100 0.520 0.000 1.107 39 T CB -0.386 68.757 68.868 0.459 0.000 0.910 39 T HN 0.430 nan 8.240 nan 0.000 0.513 40 K N 1.334 121.970 120.400 0.394 0.000 2.283 40 K HA -0.053 4.266 4.320 -0.002 0.000 0.202 40 K C 2.620 179.286 176.600 0.111 0.000 1.048 40 K CA 1.546 57.927 56.287 0.156 0.000 0.948 40 K CB -0.455 32.035 32.500 -0.015 0.000 0.742 40 K HN 0.674 nan 8.250 nan 0.000 0.458 41 T N -1.579 112.997 114.554 0.038 0.000 2.946 41 T HA -0.167 4.182 4.350 -0.002 0.000 0.271 41 T C 1.477 175.983 174.700 -0.324 0.000 1.104 41 T CA 0.998 62.993 62.100 -0.174 0.000 1.114 41 T CB -0.322 68.382 68.868 -0.272 0.000 0.867 41 T HN 0.193 nan 8.240 nan 0.000 0.513 42 Y N -0.167 120.106 120.300 -0.046 0.000 2.482 42 Y HA 0.426 4.976 4.550 -0.001 0.000 0.270 42 Y C 0.520 176.073 175.900 -0.578 0.000 1.152 42 Y CA -0.818 57.089 58.100 -0.322 0.000 1.292 42 Y CB 0.186 38.380 38.460 -0.443 0.000 1.070 42 Y HN 0.250 nan 8.280 nan 0.000 0.528 43 F N 0.357 120.278 119.950 -0.050 0.000 2.761 43 F HA 0.345 4.871 4.527 -0.002 0.000 0.367 43 F C -1.781 173.925 175.800 -0.157 0.000 1.386 43 F CA -2.188 55.622 58.000 -0.316 0.000 1.177 43 F CB 0.505 39.087 39.000 -0.697 0.000 1.092 43 F HN -0.112 nan 8.300 nan 0.000 0.517 44 P HA -0.189 nan 4.420 nan 0.000 0.223 44 P C 1.137 178.559 177.300 0.203 0.000 1.151 44 P CA 1.600 64.776 63.100 0.127 0.000 0.787 44 P CB -0.139 31.601 31.700 0.066 0.000 0.788 45 H N -2.985 116.151 119.070 0.109 0.000 2.539 45 H HA 0.212 4.767 4.556 -0.002 0.000 0.267 45 H C -0.013 175.545 175.328 0.383 0.000 0.982 45 H CA -0.605 55.562 56.048 0.199 0.000 1.146 45 H CB -0.808 29.065 29.762 0.185 0.000 1.382 45 H HN 0.007 nan 8.280 nan 0.000 0.577 46 F N 1.939 121.729 119.950 -0.267 0.000 2.425 46 F HA 0.235 4.761 4.527 -0.002 0.000 0.331 46 F C 0.365 176.090 175.800 -0.126 0.000 1.085 46 F CA -1.932 55.936 58.000 -0.220 0.000 1.028 46 F CB 1.430 40.284 39.000 -0.243 0.000 1.177 46 F HN -0.016 nan 8.300 nan 0.000 0.487 47 D N 2.875 123.292 120.400 0.027 0.000 2.336 47 D HA 0.180 4.819 4.640 -0.002 0.000 0.249 47 D C 0.170 176.477 176.300 0.010 0.000 1.213 47 D CA 0.166 54.164 54.000 -0.004 0.000 0.870 47 D CB 0.426 41.201 40.800 -0.041 0.000 1.076 47 D HN 0.491 nan 8.370 nan 0.000 0.483 48 L N 2.876 124.093 121.223 -0.011 0.000 2.685 48 L HA 0.110 4.449 4.340 -0.002 0.000 0.233 48 L C 0.990 177.869 176.870 0.015 0.000 1.173 48 L CA -0.359 54.454 54.840 -0.044 0.000 0.961 48 L CB -0.460 41.456 42.059 -0.238 0.000 1.217 48 L HN 0.341 nan 8.230 nan 0.000 0.478 49 S N -1.830 113.884 115.700 0.024 0.000 2.584 49 S HA -0.005 4.464 4.470 -0.002 0.000 0.270 49 S C 0.108 174.756 174.600 0.080 0.000 1.346 49 S CA -0.411 57.822 58.200 0.056 0.000 1.018 49 S CB 0.491 63.717 63.200 0.044 0.000 0.899 49 S HN 0.361 nan 8.310 nan 0.000 0.542 50 H N 1.041 120.129 119.070 0.030 0.000 3.145 50 H HA 0.364 4.919 4.556 -0.002 0.000 0.288 50 H C 1.516 176.861 175.328 0.028 0.000 0.969 50 H CA 1.533 57.602 56.048 0.035 0.000 1.444 50 H CB -0.583 29.195 29.762 0.027 0.000 1.500 50 H HN 1.260 nan 8.280 nan 0.000 0.552 51 G N 3.633 112.215 108.800 -0.363 0.000 2.182 51 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.248 51 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.248 51 G C 0.295 175.141 174.900 -0.090 0.000 1.042 51 G CA 0.343 45.301 45.100 -0.237 0.000 0.775 51 G HN 0.913 nan 8.290 nan 0.000 0.501 52 S N -0.264 115.399 115.700 -0.061 0.000 2.533 52 S HA 0.616 5.085 4.470 -0.002 0.000 0.282 52 S C 1.837 176.402 174.600 -0.057 0.000 1.304 52 S CA 0.645 58.818 58.200 -0.045 0.000 1.063 52 S CB 1.227 64.411 63.200 -0.028 0.000 0.881 52 S HN 1.702 nan 8.310 nan 0.000 0.493 53 A N 4.204 126.982 122.820 -0.070 0.000 1.969 53 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 53 A C 2.187 179.708 177.584 -0.104 0.000 1.169 53 A CA 1.496 53.491 52.037 -0.070 0.000 0.635 53 A CB -0.732 18.230 19.000 -0.063 0.000 0.810 53 A HN 0.949 nan 8.150 nan 0.000 0.445 54 Q N -0.540 119.146 119.800 -0.190 0.000 2.050 54 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 54 Q C 2.109 177.984 176.000 -0.208 0.000 0.980 54 Q CA 1.880 57.440 55.803 -0.406 0.000 0.840 54 Q CB -0.237 28.017 28.738 -0.807 0.000 0.898 54 Q HN 0.496 nan 8.270 nan 0.000 0.424 55 V N 1.022 120.921 119.914 -0.026 0.000 2.343 55 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 55 V C 2.229 178.399 176.094 0.127 0.000 1.051 55 V CA 1.465 63.870 62.300 0.174 0.000 1.036 55 V CB -0.463 31.463 31.823 0.172 0.000 0.654 55 V HN 0.235 nan 8.190 nan 0.000 0.451 56 K N 0.663 121.088 120.400 0.042 0.000 2.057 56 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 56 K C 2.252 178.875 176.600 0.039 0.000 1.049 56 K CA 1.636 57.937 56.287 0.023 0.000 0.931 56 K CB -1.041 31.453 32.500 -0.011 0.000 0.714 56 K HN 0.538 nan 8.250 nan 0.000 0.440 57 G N -0.353 108.470 108.800 0.038 0.000 2.408 57 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 57 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 57 G C 1.551 176.534 174.900 0.138 0.000 1.150 57 G CA 1.069 46.204 45.100 0.059 0.000 0.776 57 G HN 0.389 nan 8.290 nan 0.000 0.542 58 H N 0.628 119.770 119.070 0.120 0.000 2.363 58 H HA 0.061 4.616 4.556 -0.002 0.000 0.301 58 H C 2.711 178.138 175.328 0.165 0.000 1.074 58 H CA 1.621 57.807 56.048 0.229 0.000 1.354 58 H CB -0.509 29.530 29.762 0.461 0.000 1.397 58 H HN 0.221 nan 8.280 nan 0.000 0.516 59 G N 0.551 109.389 108.800 0.065 0.000 2.442 59 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.219 59 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.219 59 G C 1.729 176.623 174.900 -0.010 0.000 1.141 59 G CA 0.827 45.929 45.100 0.003 0.000 0.763 59 G HN 0.389 nan 8.290 nan 0.000 0.554 60 K N 0.611 121.015 120.400 0.006 0.000 2.026 60 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 60 K C 2.547 179.156 176.600 0.015 0.000 1.048 60 K CA 1.208 57.504 56.287 0.014 0.000 0.929 60 K CB -0.164 32.346 32.500 0.016 0.000 0.713 60 K HN 0.227 nan 8.250 nan 0.000 0.439 61 K N 0.310 120.703 120.400 -0.012 0.000 2.063 61 K HA -0.119 4.200 4.320 -0.002 0.000 0.208 61 K C 2.092 178.678 176.600 -0.022 0.000 1.048 61 K CA 1.459 57.743 56.287 -0.004 0.000 0.928 61 K CB -0.213 32.300 32.500 0.022 0.000 0.713 61 K HN 0.017 nan 8.250 nan 0.000 0.442 62 V N 1.622 121.474 119.914 -0.103 0.000 2.358 62 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 62 V C 2.495 178.623 176.094 0.056 0.000 1.047 62 V CA 1.966 64.242 62.300 -0.040 0.000 1.035 62 V CB -0.743 31.026 31.823 -0.090 0.000 0.658 62 V HN 0.346 nan 8.190 nan 0.000 0.452 63 A N 0.005 122.888 122.820 0.105 0.000 1.877 63 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 63 A C 1.987 179.714 177.584 0.238 0.000 1.186 63 A CA 2.027 54.215 52.037 0.251 0.000 0.620 63 A CB -0.696 18.436 19.000 0.220 0.000 0.822 63 A HN 0.509 nan 8.150 nan 0.000 0.443 64 D N 0.043 120.528 120.400 0.141 0.000 2.149 64 D HA -0.075 4.564 4.640 -0.002 0.000 0.198 64 D C 2.156 178.512 176.300 0.093 0.000 0.990 64 D CA 1.557 55.629 54.000 0.120 0.000 0.839 64 D CB -0.329 40.521 40.800 0.083 0.000 0.948 64 D HN 0.436 nan 8.370 nan 0.000 0.460 65 A N 0.164 123.024 122.820 0.067 0.000 1.929 65 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 65 A C 2.333 179.910 177.584 -0.011 0.000 1.176 65 A CA 0.644 52.704 52.037 0.039 0.000 0.628 65 A CB -0.572 18.455 19.000 0.044 0.000 0.816 65 A HN 0.197 nan 8.150 nan 0.000 0.444 66 L N -0.797 120.396 121.223 -0.050 0.000 2.056 66 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 66 L C 2.765 179.409 176.870 -0.377 0.000 1.078 66 L CA 1.760 56.458 54.840 -0.236 0.000 0.749 66 L CB -0.893 40.964 42.059 -0.337 0.000 0.901 66 L HN 0.334 nan 8.230 nan 0.000 0.433 67 T N -0.579 113.868 114.554 -0.178 0.000 2.759 67 T HA -0.224 4.125 4.350 -0.002 0.000 0.269 67 T C 1.645 176.333 174.700 -0.020 0.000 1.042 67 T CA 1.895 63.983 62.100 -0.020 0.000 1.140 67 T CB -0.326 68.760 68.868 0.363 0.000 0.864 67 T HN 0.293 nan 8.240 nan 0.000 0.455 68 N N 0.922 119.642 118.700 0.032 0.000 2.244 68 N HA 0.015 4.754 4.740 -0.002 0.000 0.183 68 N C 1.830 177.413 175.510 0.122 0.000 1.016 68 N CA 1.143 54.253 53.050 0.100 0.000 0.866 68 N CB -0.294 38.258 38.487 0.109 0.000 0.980 68 N HN 0.361 nan 8.380 nan 0.000 0.430 69 A N -0.255 122.596 122.820 0.052 0.000 1.929 69 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 69 A C 2.278 179.940 177.584 0.130 0.000 1.176 69 A CA 1.335 53.432 52.037 0.100 0.000 0.628 69 A CB -0.702 18.330 19.000 0.053 0.000 0.816 69 A HN 0.159 nan 8.150 nan 0.000 0.444 70 V N 0.025 119.937 119.914 -0.003 0.000 2.295 70 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 70 V C 3.009 179.048 176.094 -0.091 0.000 1.049 70 V CA 1.854 64.070 62.300 -0.140 0.000 1.024 70 V CB -1.369 30.244 31.823 -0.349 0.000 0.648 70 V HN 0.577 nan 8.190 nan 0.000 0.447 71 A N -1.266 121.495 122.820 -0.098 0.000 2.024 71 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 71 A C 1.656 178.961 177.584 -0.466 0.000 1.164 71 A CA 1.488 53.384 52.037 -0.234 0.000 0.643 71 A CB -0.509 18.364 19.000 -0.211 0.000 0.806 71 A HN 0.719 nan 8.150 nan 0.000 0.451 72 H N -1.407 117.671 119.070 0.013 0.000 2.505 72 H HA 0.207 4.762 4.556 -0.002 0.000 0.260 72 H C 1.240 176.584 175.328 0.027 0.000 1.168 72 H CA 0.076 56.134 56.048 0.017 0.000 0.945 72 H CB 0.301 30.072 29.762 0.014 0.000 1.800 72 H HN 0.209 nan 8.280 nan 0.000 0.586 73 V N 0.667 120.623 119.914 0.069 0.000 2.660 73 V HA -0.212 3.907 4.120 -0.002 0.000 0.257 73 V C 1.187 177.328 176.094 0.078 0.000 1.088 73 V CA 2.041 64.392 62.300 0.086 0.000 1.106 73 V CB 0.047 31.887 31.823 0.029 0.000 0.686 73 V HN 0.462 nan 8.190 nan 0.000 0.481 74 D N -0.796 119.645 120.400 0.067 0.000 2.328 74 D HA 0.071 4.710 4.640 -0.002 0.000 0.221 74 D C 0.312 176.650 176.300 0.063 0.000 1.072 74 D CA 0.493 54.526 54.000 0.056 0.000 0.850 74 D CB 0.488 41.312 40.800 0.040 0.000 0.922 74 D HN 0.529 nan 8.370 nan 0.000 0.516 75 D N -0.149 120.303 120.400 0.086 0.000 3.118 75 D HA 0.121 4.760 4.640 -0.002 0.000 0.352 75 D C 1.438 177.763 176.300 0.042 0.000 1.498 75 D CA -0.077 53.958 54.000 0.058 0.000 0.759 75 D CB 0.134 40.976 40.800 0.070 0.000 1.251 75 D HN -0.182 nan 8.370 nan 0.000 0.504 76 M N -0.029 119.597 119.600 0.044 0.000 2.108 76 M HA -0.021 4.458 4.480 -0.002 0.000 0.261 76 M C -0.830 175.458 176.300 -0.021 0.000 1.066 76 M CA 1.716 57.027 55.300 0.019 0.000 1.107 76 M CB -1.138 31.467 32.600 0.008 0.000 1.356 76 M HN 0.089 nan 8.290 nan 0.000 0.406 77 P HA -0.130 nan 4.420 nan 0.000 0.216 77 P C 0.839 178.119 177.300 -0.033 0.000 1.150 77 P CA 1.235 64.314 63.100 -0.035 0.000 0.843 77 P CB -0.165 31.517 31.700 -0.030 0.000 0.787 78 N N -0.743 117.938 118.700 -0.033 0.000 2.220 78 N HA -0.020 4.719 4.740 -0.002 0.000 0.182 78 N C 1.742 177.207 175.510 -0.074 0.000 1.023 78 N CA 1.273 54.295 53.050 -0.047 0.000 0.856 78 N CB -0.809 37.651 38.487 -0.045 0.000 0.997 78 N HN 0.024 nan 8.380 nan 0.000 0.429 79 A N 0.961 123.722 122.820 -0.099 0.000 2.070 79 A HA -0.003 4.316 4.320 -0.002 0.000 0.220 79 A C 1.996 179.542 177.584 -0.064 0.000 1.159 79 A CA 0.931 52.881 52.037 -0.145 0.000 0.656 79 A CB -0.354 18.550 19.000 -0.159 0.000 0.800 79 A HN 0.213 nan 8.150 nan 0.000 0.453 80 L N -1.687 119.512 121.223 -0.040 0.000 2.693 80 L HA 0.096 4.435 4.340 -0.002 0.000 0.235 80 L C 2.249 179.113 176.870 -0.011 0.000 1.127 80 L CA 0.219 55.046 54.840 -0.023 0.000 0.914 80 L CB 0.010 42.044 42.059 -0.042 0.000 1.193 80 L HN 0.301 nan 8.230 nan 0.000 0.502 81 S N 0.981 116.672 115.700 -0.016 0.000 2.393 81 S HA -0.352 4.117 4.470 -0.002 0.000 0.234 81 S C 2.204 176.815 174.600 0.019 0.000 1.064 81 S CA 2.090 60.288 58.200 -0.003 0.000 1.088 81 S CB -0.038 63.159 63.200 -0.006 0.000 0.939 81 S HN 0.574 nan 8.310 nan 0.000 0.448 82 A N 0.488 123.323 122.820 0.026 0.000 1.883 82 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 82 A C 2.088 179.714 177.584 0.070 0.000 1.186 82 A CA 1.618 53.681 52.037 0.043 0.000 0.624 82 A CB -0.745 18.279 19.000 0.040 0.000 0.822 82 A HN 0.465 nan 8.150 nan 0.000 0.444 83 L N -0.489 120.788 121.223 0.089 0.000 2.093 83 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 83 L C 2.741 179.743 176.870 0.220 0.000 1.085 83 L CA 2.097 57.044 54.840 0.180 0.000 0.755 83 L CB -0.762 41.392 42.059 0.158 0.000 0.904 83 L HN 0.398 nan 8.230 nan 0.000 0.435 84 S N -0.934 114.821 115.700 0.092 0.000 2.368 84 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 84 S C 1.713 176.320 174.600 0.010 0.000 1.030 84 S CA 1.524 59.751 58.200 0.045 0.000 0.999 84 S CB -0.228 62.967 63.200 -0.009 0.000 0.844 84 S HN 0.493 nan 8.310 nan 0.000 0.459 85 D N 0.919 121.316 120.400 -0.005 0.000 2.097 85 D HA -0.089 4.550 4.640 -0.002 0.000 0.195 85 D C 1.992 178.244 176.300 -0.080 0.000 0.989 85 D CA 1.047 55.013 54.000 -0.056 0.000 0.827 85 D CB -0.549 40.304 40.800 0.088 0.000 0.966 85 D HN 0.354 nan 8.370 nan 0.000 0.456 86 L N 0.635 121.867 121.223 0.015 0.000 1.989 86 L HA -0.222 4.117 4.340 -0.002 0.000 0.211 86 L C 2.175 178.983 176.870 -0.104 0.000 1.071 86 L CA 1.951 56.775 54.840 -0.027 0.000 0.749 86 L CB -0.506 41.543 42.059 -0.016 0.000 0.890 86 L HN 0.043 nan 8.230 nan 0.000 0.431 87 H N -0.821 118.245 119.070 -0.006 0.000 2.357 87 H HA 0.017 4.572 4.556 -0.001 0.000 0.301 87 H C 2.157 177.369 175.328 -0.194 0.000 1.082 87 H CA 1.461 57.540 56.048 0.052 0.000 1.342 87 H CB -0.338 29.589 29.762 0.275 0.000 1.389 87 H HN 0.525 nan 8.280 nan 0.000 0.511 88 A N 0.030 122.685 122.820 -0.275 0.000 1.898 88 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 88 A C 1.589 178.798 177.584 -0.624 0.000 1.181 88 A CA 1.802 53.376 52.037 -0.772 0.000 0.620 88 A CB -0.469 18.092 19.000 -0.731 0.000 0.819 88 A HN 0.580 nan 8.150 nan 0.000 0.442 89 H N -2.313 116.652 119.070 -0.175 0.000 2.516 89 H HA 0.185 4.740 4.556 -0.002 0.000 0.284 89 H C 2.016 177.276 175.328 -0.113 0.000 0.999 89 H CA 0.988 56.959 56.048 -0.129 0.000 1.303 89 H CB 0.454 30.171 29.762 -0.074 0.000 1.452 89 H HN 0.424 nan 8.280 nan 0.000 0.530 90 K N 0.914 121.302 120.400 -0.020 0.000 2.309 90 K HA 0.084 4.403 4.320 -0.002 0.000 0.210 90 K C 1.729 178.281 176.600 -0.081 0.000 1.114 90 K CA 0.182 56.443 56.287 -0.044 0.000 0.912 90 K CB 0.280 32.756 32.500 -0.039 0.000 1.198 90 K HN 0.102 nan 8.250 nan 0.000 0.471 91 L N 1.001 122.152 121.223 -0.121 0.000 2.056 91 L HA 0.015 4.354 4.340 -0.002 0.000 0.207 91 L C 0.672 177.523 176.870 -0.031 0.000 1.078 91 L CA 0.866 55.639 54.840 -0.111 0.000 0.749 91 L CB -0.468 41.458 42.059 -0.222 0.000 0.901 91 L HN 0.285 nan 8.230 nan 0.000 0.433 92 R N -0.147 120.307 120.500 -0.075 0.000 3.251 92 R HA -0.138 4.201 4.340 -0.002 0.000 0.249 92 R C -0.690 175.706 176.300 0.160 0.000 0.949 92 R CA -0.180 55.873 56.100 -0.078 0.000 0.645 92 R CB -1.832 28.427 30.300 -0.068 0.000 1.065 92 R HN 0.097 nan 8.270 nan 0.000 0.452 93 V N 0.970 121.014 119.914 0.218 0.000 2.572 93 V HA -0.004 4.115 4.120 -0.002 0.000 0.291 93 V C 1.204 177.500 176.094 0.336 0.000 1.039 93 V CA -0.120 62.183 62.300 0.005 0.000 1.055 93 V CB 1.167 32.837 31.823 -0.255 0.000 0.969 93 V HN 0.246 nan 8.190 nan 0.000 0.482 94 D N 3.581 124.114 120.400 0.222 0.000 2.455 94 D HA 0.105 4.744 4.640 -0.002 0.000 0.241 94 D C 1.189 177.620 176.300 0.219 0.000 1.138 94 D CA 0.466 54.629 54.000 0.272 0.000 0.877 94 D CB 1.742 42.694 40.800 0.253 0.000 1.187 94 D HN 0.637 nan 8.370 nan 0.000 0.451 95 A N 3.840 126.736 122.820 0.128 0.000 1.940 95 A HA -0.251 4.068 4.320 -0.002 0.000 0.221 95 A C 2.334 180.009 177.584 0.152 0.000 1.190 95 A CA 2.637 54.692 52.037 0.030 0.000 0.647 95 A CB -1.148 17.758 19.000 -0.158 0.000 0.821 95 A HN 0.707 nan 8.150 nan 0.000 0.457 96 V N -1.439 118.524 119.914 0.081 0.000 2.720 96 V HA -0.264 3.855 4.120 -0.002 0.000 0.256 96 V C 1.573 177.674 176.094 0.012 0.000 1.082 96 V CA 2.519 64.842 62.300 0.039 0.000 1.101 96 V CB -1.447 30.388 31.823 0.021 0.000 0.693 96 V HN 0.563 nan 8.190 nan 0.000 0.479 97 N N 0.400 119.101 118.700 0.001 0.000 2.381 97 N HA 0.038 4.777 4.740 -0.002 0.000 0.182 97 N C 1.385 176.757 175.510 -0.230 0.000 1.025 97 N CA 1.539 54.501 53.050 -0.146 0.000 0.888 97 N CB -0.479 37.869 38.487 -0.231 0.000 0.965 97 N HN 0.582 nan 8.380 nan 0.000 0.438 98 F N 1.484 121.354 119.950 -0.133 0.000 2.134 98 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 98 F C 2.284 178.012 175.800 -0.120 0.000 1.097 98 F CA 1.107 59.025 58.000 -0.137 0.000 1.264 98 F CB -0.266 38.630 39.000 -0.174 0.000 1.001 98 F HN 0.074 nan 8.300 nan 0.000 0.479 99 K N 0.853 121.277 120.400 0.041 0.000 2.209 99 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 99 K C 1.601 178.144 176.600 -0.095 0.000 1.048 99 K CA 1.620 57.893 56.287 -0.023 0.000 0.940 99 K CB -0.623 31.852 32.500 -0.041 0.000 0.729 99 K HN 0.325 nan 8.250 nan 0.000 0.451 100 L N 0.156 121.254 121.223 -0.208 0.000 2.131 100 L HA -0.032 4.306 4.340 -0.002 0.000 0.206 100 L C 2.415 179.189 176.870 -0.160 0.000 1.087 100 L CA 0.297 54.889 54.840 -0.414 0.000 0.767 100 L CB -0.461 41.201 42.059 -0.661 0.000 0.917 100 L HN 0.188 nan 8.230 nan 0.000 0.441 101 L N -0.512 120.644 121.223 -0.112 0.000 2.027 101 L HA -0.114 4.225 4.340 -0.002 0.000 0.206 101 L C 2.617 179.488 176.870 0.002 0.000 1.074 101 L CA 1.656 56.459 54.840 -0.061 0.000 0.745 101 L CB -0.520 41.475 42.059 -0.106 0.000 0.898 101 L HN 0.053 nan 8.230 nan 0.000 0.433 102 S N -0.990 114.722 115.700 0.020 0.000 2.368 102 S HA -0.353 4.116 4.470 -0.002 0.000 0.226 102 S C 1.967 176.625 174.600 0.098 0.000 1.044 102 S CA 1.799 60.037 58.200 0.063 0.000 1.062 102 S CB -0.742 62.496 63.200 0.064 0.000 0.931 102 S HN 0.790 nan 8.310 nan 0.000 0.440 103 H N 0.455 119.537 119.070 0.020 0.000 2.319 103 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 103 H C 2.124 177.498 175.328 0.077 0.000 1.092 103 H CA 1.969 58.054 56.048 0.061 0.000 1.302 103 H CB -0.753 29.044 29.762 0.058 0.000 1.373 103 H HN 0.405 nan 8.280 nan 0.000 0.497 104 C N 0.042 119.324 119.300 -0.030 0.000 2.432 104 C HA -0.030 4.429 4.460 -0.002 0.000 0.280 104 C C 2.723 177.656 174.990 -0.095 0.000 1.353 104 C CA 0.382 59.350 59.018 -0.085 0.000 1.766 104 C CB -1.122 26.643 27.740 0.041 0.000 1.924 104 C HN 0.537 nan 8.230 nan 0.000 0.509 105 L N 0.309 121.512 121.223 -0.033 0.000 2.072 105 L HA 0.007 4.346 4.340 -0.002 0.000 0.205 105 L C 2.341 179.202 176.870 -0.016 0.000 1.079 105 L CA 1.588 56.441 54.840 0.021 0.000 0.752 105 L CB -1.021 41.094 42.059 0.092 0.000 0.906 105 L HN 0.306 nan 8.230 nan 0.000 0.436 106 L N -1.932 119.268 121.223 -0.039 0.000 2.046 106 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 106 L C 2.447 179.119 176.870 -0.330 0.000 1.077 106 L CA 0.862 55.650 54.840 -0.087 0.000 0.747 106 L CB -0.496 41.579 42.059 0.026 0.000 0.896 106 L HN 0.067 nan 8.230 nan 0.000 0.432 107 V N -0.312 119.403 119.914 -0.332 0.000 2.255 107 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 107 V C 2.573 178.471 176.094 -0.325 0.000 1.051 107 V CA 2.461 64.550 62.300 -0.352 0.000 1.018 107 V CB -0.776 30.849 31.823 -0.330 0.000 0.641 107 V HN 0.506 nan 8.190 nan 0.000 0.445 108 T N 0.536 114.948 114.554 -0.236 0.000 2.684 108 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 108 T C 1.872 176.424 174.700 -0.246 0.000 1.036 108 T CA 1.713 63.703 62.100 -0.182 0.000 1.148 108 T CB -0.340 68.464 68.868 -0.107 0.000 0.863 108 T HN 0.303 nan 8.240 nan 0.000 0.436 109 L N 0.844 121.894 121.223 -0.289 0.000 2.017 109 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 109 L C 3.154 179.726 176.870 -0.498 0.000 1.073 109 L CA 1.305 55.963 54.840 -0.303 0.000 0.745 109 L CB -0.889 41.093 42.059 -0.128 0.000 0.894 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 A N 0.356 122.622 122.820 -0.924 0.000 1.892 110 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 110 A C 2.460 179.754 177.584 -0.484 0.000 1.188 110 A CA 2.139 53.538 52.037 -1.064 0.000 0.631 110 A CB -0.817 17.550 19.000 -1.056 0.000 0.822 110 A HN 0.437 nan 8.150 nan 0.000 0.447 111 A N -2.513 120.047 122.820 -0.434 0.000 2.119 111 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 111 A C 1.885 179.163 177.584 -0.509 0.000 1.153 111 A CA 1.396 53.183 52.037 -0.416 0.000 0.692 111 A CB -0.561 18.176 19.000 -0.438 0.000 0.799 111 A HN 0.706 nan 8.150 nan 0.000 0.458 112 H N -1.811 117.037 119.070 -0.370 0.000 2.855 112 H HA 0.326 4.881 4.556 -0.002 0.000 0.259 112 H C -0.045 175.160 175.328 -0.205 0.000 0.972 112 H CA 0.286 56.123 56.048 -0.351 0.000 1.213 112 H CB 0.528 29.867 29.762 -0.705 0.000 1.451 112 H HN 0.298 nan 8.280 nan 0.000 0.484 113 L N 3.215 124.399 121.223 -0.065 0.000 2.784 113 L HA 0.198 4.537 4.340 -0.002 0.000 0.241 113 L C -1.661 175.236 176.870 0.045 0.000 1.352 113 L CA -1.238 53.608 54.840 0.010 0.000 0.911 113 L CB 1.264 43.358 42.059 0.060 0.000 1.227 113 L HN -0.048 nan 8.230 nan 0.000 0.501 114 P HA -0.237 nan 4.420 nan 0.000 0.216 114 P C 1.434 178.777 177.300 0.072 0.000 1.153 114 P CA 1.669 64.789 63.100 0.034 0.000 0.858 114 P CB 0.511 32.206 31.700 -0.008 0.000 0.789 115 A N 0.741 123.591 122.820 0.050 0.000 1.929 115 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 115 A C 2.108 179.729 177.584 0.062 0.000 1.176 115 A CA 1.364 53.429 52.037 0.046 0.000 0.628 115 A CB -0.774 18.242 19.000 0.027 0.000 0.816 115 A HN 0.214 nan 8.150 nan 0.000 0.444 116 E N -1.069 119.181 120.200 0.084 0.000 2.318 116 E HA -0.023 4.326 4.350 -0.002 0.000 0.193 116 E C 0.249 176.921 176.600 0.120 0.000 0.998 116 E CA 0.033 56.486 56.400 0.088 0.000 0.859 116 E CB -0.443 29.311 29.700 0.090 0.000 0.812 116 E HN 0.523 nan 8.360 nan 0.000 0.492 117 F N 4.365 124.319 119.950 0.006 0.000 2.651 117 F HA 0.033 4.560 4.527 -0.001 0.000 0.369 117 F C 0.547 176.368 175.800 0.034 0.000 1.187 117 F CA -0.236 57.769 58.000 0.010 0.000 1.335 117 F CB -0.533 38.450 39.000 -0.029 0.000 1.707 117 F HN -0.202 nan 8.300 nan 0.000 0.637 118 T N 0.026 114.500 114.554 -0.135 0.000 2.849 118 T HA 0.263 4.612 4.350 -0.002 0.000 0.284 118 T C -1.527 173.049 174.700 -0.206 0.000 1.004 118 T CA -1.698 60.336 62.100 -0.111 0.000 1.021 118 T CB 1.368 70.204 68.868 -0.054 0.000 1.013 118 T HN 0.044 nan 8.240 nan 0.000 0.527 119 P HA -0.103 nan 4.420 nan 0.000 0.216 119 P C 1.654 178.879 177.300 -0.125 0.000 1.153 119 P CA 1.770 64.808 63.100 -0.103 0.000 0.858 119 P CB -0.298 31.366 31.700 -0.060 0.000 0.789 120 A N -0.937 121.824 122.820 -0.097 0.000 1.898 120 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 120 A C 2.336 179.871 177.584 -0.082 0.000 1.181 120 A CA 1.682 53.674 52.037 -0.076 0.000 0.620 120 A CB -1.605 17.364 19.000 -0.051 0.000 0.819 120 A HN 0.028 nan 8.150 nan 0.000 0.442 121 V N -0.449 119.395 119.914 -0.116 0.000 2.358 121 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 121 V C 2.401 178.404 176.094 -0.151 0.000 1.047 121 V CA 2.240 64.472 62.300 -0.114 0.000 1.035 121 V CB -1.052 30.707 31.823 -0.106 0.000 0.658 121 V HN 0.857 nan 8.190 nan 0.000 0.452 122 H N 0.277 119.040 119.070 -0.512 0.000 2.319 122 H HA -0.221 4.334 4.556 -0.001 0.000 0.297 122 H C 2.251 177.492 175.328 -0.145 0.000 1.097 122 H CA 1.617 57.328 56.048 -0.562 0.000 1.285 122 H CB 0.063 29.407 29.762 -0.697 0.000 1.368 122 H HN 0.418 nan 8.280 nan 0.000 0.495 123 A N 0.041 122.846 122.820 -0.026 0.000 1.902 123 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 123 A C 2.605 180.213 177.584 0.040 0.000 1.181 123 A CA 1.798 53.813 52.037 -0.036 0.000 0.623 123 A CB -0.799 18.154 19.000 -0.078 0.000 0.818 123 A HN 0.501 nan 8.150 nan 0.000 0.443 124 S N -0.259 115.461 115.700 0.034 0.000 2.368 124 S HA -0.056 4.413 4.470 -0.002 0.000 0.225 124 S C 1.832 176.509 174.600 0.128 0.000 1.030 124 S CA 1.288 59.522 58.200 0.057 0.000 0.999 124 S CB -0.398 62.813 63.200 0.018 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 0.934 122.251 121.223 0.157 0.000 2.093 125 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 125 L C 2.353 179.404 176.870 0.302 0.000 1.085 125 L CA 1.410 56.406 54.840 0.261 0.000 0.755 125 L CB -0.533 41.697 42.059 0.285 0.000 0.904 125 L HN 0.288 nan 8.230 nan 0.000 0.435 126 D N 0.208 120.762 120.400 0.256 0.000 2.084 126 D HA -0.187 4.452 4.640 -0.002 0.000 0.194 126 D C 2.149 178.539 176.300 0.150 0.000 0.990 126 D CA 1.379 55.510 54.000 0.218 0.000 0.826 126 D CB 0.180 41.115 40.800 0.226 0.000 0.971 126 D HN 0.082 nan 8.370 nan 0.000 0.453 127 K N -0.742 119.736 120.400 0.130 0.000 2.103 127 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 127 K C 2.075 178.750 176.600 0.125 0.000 1.048 127 K CA 0.975 57.319 56.287 0.095 0.000 0.930 127 K CB -0.339 32.207 32.500 0.077 0.000 0.716 127 K HN 0.204 nan 8.250 nan 0.000 0.444 128 F N 1.867 121.828 119.950 0.018 0.000 2.075 128 F HA -0.149 4.377 4.527 -0.003 0.000 0.297 128 F C 1.740 177.534 175.800 -0.011 0.000 1.113 128 F CA 1.336 59.334 58.000 -0.003 0.000 1.218 128 F CB -0.328 38.672 39.000 -0.000 0.000 0.984 128 F HN -0.136 nan 8.300 nan 0.000 0.472 129 L N 0.127 121.322 121.223 -0.045 0.000 2.127 129 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 129 L C 2.773 179.549 176.870 -0.157 0.000 1.089 129 L CA 1.110 55.848 54.840 -0.170 0.000 0.757 129 L CB -1.234 40.843 42.059 0.031 0.000 0.899 129 L HN 0.319 nan 8.230 nan 0.000 0.434 130 A N -0.899 121.874 122.820 -0.079 0.000 1.898 130 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 130 A C 2.530 180.031 177.584 -0.138 0.000 1.181 130 A CA 1.986 53.976 52.037 -0.079 0.000 0.620 130 A CB -0.526 18.454 19.000 -0.033 0.000 0.819 130 A HN 0.333 nan 8.150 nan 0.000 0.442 131 S N -0.574 115.032 115.700 -0.157 0.000 2.356 131 S HA -0.119 4.350 4.470 -0.002 0.000 0.223 131 S C 1.935 176.385 174.600 -0.249 0.000 1.032 131 S CA 1.398 59.495 58.200 -0.172 0.000 1.005 131 S CB -0.396 62.723 63.200 -0.134 0.000 0.867 131 S HN 0.337 nan 8.310 nan 0.000 0.449 132 V N 1.483 121.171 119.914 -0.378 0.000 2.295 132 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 132 V C 2.419 178.339 176.094 -0.290 0.000 1.049 132 V CA 1.947 64.020 62.300 -0.378 0.000 1.024 132 V CB -0.906 30.598 31.823 -0.533 0.000 0.648 132 V HN 0.421 nan 8.190 nan 0.000 0.447 133 S N -0.303 115.240 115.700 -0.260 0.000 2.370 133 S HA -0.221 4.248 4.470 -0.002 0.000 0.226 133 S C 2.071 176.407 174.600 -0.441 0.000 1.033 133 S CA 2.019 60.030 58.200 -0.314 0.000 1.011 133 S CB -0.477 62.626 63.200 -0.161 0.000 0.852 133 S HN 0.703 nan 8.310 nan 0.000 0.457 134 T N 2.033 116.403 114.554 -0.308 0.000 2.746 134 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 134 T C 1.931 176.471 174.700 -0.266 0.000 1.039 134 T CA 1.221 63.158 62.100 -0.272 0.000 1.142 134 T CB -0.422 68.338 68.868 -0.180 0.000 0.866 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 V N 1.576 121.348 119.914 -0.238 0.000 2.270 135 V HA -0.089 4.030 4.120 -0.002 0.000 0.245 135 V C 2.466 178.431 176.094 -0.216 0.000 1.043 135 V CA 1.434 63.621 62.300 -0.188 0.000 1.014 135 V CB -0.677 31.056 31.823 -0.151 0.000 0.645 135 V HN 0.450 nan 8.190 nan 0.000 0.447 136 L N -0.395 120.646 121.223 -0.302 0.000 2.353 136 L HA -0.142 4.197 4.340 -0.002 0.000 0.220 136 L C 2.106 178.764 176.870 -0.355 0.000 1.133 136 L CA 1.497 56.143 54.840 -0.324 0.000 0.798 136 L CB -0.558 41.239 42.059 -0.437 0.000 0.922 136 L HN 0.341 nan 8.230 nan 0.000 0.445 137 T N -1.974 112.270 114.554 -0.516 0.000 3.044 137 T HA 0.021 4.370 4.350 -0.002 0.000 0.260 137 T C 1.796 176.313 174.700 -0.305 0.000 1.019 137 T CA 0.655 62.362 62.100 -0.656 0.000 0.921 137 T CB 0.255 68.540 68.868 -0.973 0.000 1.053 137 T HN 0.440 nan 8.240 nan 0.000 0.533 138 S N 1.601 117.196 115.700 -0.175 0.000 2.419 138 S HA -0.017 4.452 4.470 -0.002 0.000 0.233 138 S C 1.534 176.130 174.600 -0.006 0.000 1.016 138 S CA 0.800 58.945 58.200 -0.092 0.000 0.974 138 S CB -0.261 62.888 63.200 -0.084 0.000 0.786 138 S HN 0.398 nan 8.310 nan 0.000 0.492 139 K N -0.290 120.138 120.400 0.046 0.000 2.397 139 K HA 0.296 4.615 4.320 -0.002 0.000 0.202 139 K C 0.600 177.256 176.600 0.094 0.000 1.022 139 K CA -0.201 56.117 56.287 0.052 0.000 1.141 139 K CB -0.062 32.423 32.500 -0.026 0.000 0.857 139 K HN 0.429 nan 8.250 nan 0.000 0.514 140 Y N 1.808 122.058 120.300 -0.083 0.000 2.274 140 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 140 Y C 1.127 177.030 175.900 0.004 0.000 1.145 140 Y CA 0.696 58.766 58.100 -0.050 0.000 1.203 140 Y CB 0.329 38.756 38.460 -0.056 0.000 0.984 140 Y HN 0.125 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.589 120.500 0.149 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.156 56.100 0.094 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535