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 1ye1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.848 124.091 121.223 0.032 0.000 2.290 2 L HA 0.591 4.930 4.340 -0.002 0.000 0.284 2 L C 0.854 177.739 176.870 0.025 0.000 1.078 2 L CA 0.031 54.896 54.840 0.042 0.000 0.815 2 L CB 1.667 43.770 42.059 0.073 0.000 1.162 2 L HN 0.980 nan 8.230 nan 0.000 0.435 3 S N 2.951 118.661 115.700 0.017 0.000 2.652 3 S HA 0.384 4.853 4.470 -0.002 0.000 0.270 3 S C -1.921 172.682 174.600 0.004 0.000 1.243 3 S CA -1.230 56.975 58.200 0.008 0.000 0.999 3 S CB 1.459 64.662 63.200 0.005 0.000 0.973 3 S HN 0.363 nan 8.310 nan 0.000 0.544 4 P HA -0.106 nan 4.420 nan 0.000 0.215 4 P C 1.688 178.984 177.300 -0.007 0.000 1.157 4 P CA 2.172 65.270 63.100 -0.003 0.000 0.874 4 P CB -0.322 31.377 31.700 -0.003 0.000 0.790 5 A N 0.027 122.843 122.820 -0.006 0.000 1.873 5 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 5 A C 2.110 179.688 177.584 -0.011 0.000 1.193 5 A CA 2.453 54.485 52.037 -0.009 0.000 0.629 5 A CB -1.628 17.368 19.000 -0.007 0.000 0.826 5 A HN 0.120 nan 8.150 nan 0.000 0.447 6 D N -0.474 119.922 120.400 -0.006 0.000 2.092 6 D HA -0.154 4.485 4.640 -0.002 0.000 0.193 6 D C 1.965 178.248 176.300 -0.028 0.000 0.994 6 D CA 1.724 55.721 54.000 -0.004 0.000 0.828 6 D CB -0.323 40.488 40.800 0.018 0.000 0.963 6 D HN 0.478 nan 8.370 nan 0.000 0.450 7 K N -0.088 120.298 120.400 -0.025 0.000 2.063 7 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 7 K C 2.206 178.771 176.600 -0.058 0.000 1.048 7 K CA 1.426 57.684 56.287 -0.048 0.000 0.928 7 K CB -0.226 32.258 32.500 -0.026 0.000 0.713 7 K HN 0.036 nan 8.250 nan 0.000 0.442 8 T N 0.580 115.114 114.554 -0.034 0.000 2.746 8 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 8 T C 1.418 176.102 174.700 -0.027 0.000 1.039 8 T CA 1.514 63.598 62.100 -0.027 0.000 1.142 8 T CB -0.356 68.503 68.868 -0.016 0.000 0.866 8 T HN 0.340 nan 8.240 nan 0.000 0.444 9 N N 0.338 119.020 118.700 -0.029 0.000 2.084 9 N HA -0.089 4.650 4.740 -0.002 0.000 0.190 9 N C 1.841 177.336 175.510 -0.025 0.000 1.030 9 N CA 0.918 53.955 53.050 -0.021 0.000 0.849 9 N CB -0.173 38.303 38.487 -0.019 0.000 1.012 9 N HN 0.111 nan 8.380 nan 0.000 0.423 10 V N 1.787 121.650 119.914 -0.084 0.000 2.358 10 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 10 V C 2.105 178.142 176.094 -0.096 0.000 1.047 10 V CA 1.487 63.683 62.300 -0.173 0.000 1.035 10 V CB -0.316 31.228 31.823 -0.466 0.000 0.658 10 V HN 0.274 nan 8.190 nan 0.000 0.452 11 K N 0.110 120.462 120.400 -0.080 0.000 2.097 11 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 11 K C 2.267 178.897 176.600 0.051 0.000 1.050 11 K CA 1.431 57.712 56.287 -0.011 0.000 0.938 11 K CB -0.356 32.127 32.500 -0.029 0.000 0.718 11 K HN 0.479 nan 8.250 nan 0.000 0.442 12 A N 1.778 124.616 122.820 0.029 0.000 1.841 12 A HA -0.070 4.249 4.320 -0.002 0.000 0.214 12 A C 2.453 180.075 177.584 0.063 0.000 1.195 12 A CA 1.858 53.917 52.037 0.037 0.000 0.611 12 A CB -0.754 18.257 19.000 0.020 0.000 0.835 12 A HN 0.298 nan 8.150 nan 0.000 0.443 13 A N -1.731 121.139 122.820 0.084 0.000 1.902 13 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 13 A C 2.153 179.819 177.584 0.136 0.000 1.181 13 A CA 1.404 53.512 52.037 0.118 0.000 0.623 13 A CB -0.910 18.183 19.000 0.155 0.000 0.818 13 A HN 0.826 nan 8.150 nan 0.000 0.443 14 W N 0.802 122.100 121.300 -0.003 0.000 2.402 14 W HA -0.109 4.550 4.660 -0.001 0.000 0.286 14 W C 2.084 178.610 176.519 0.012 0.000 1.221 14 W CA 1.335 58.683 57.345 0.006 0.000 1.257 14 W CB -0.419 29.012 29.460 -0.048 0.000 1.120 14 W HN 0.404 nan 8.180 nan 0.000 0.551 15 G N 1.283 110.148 108.800 0.109 0.000 2.491 15 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 15 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 15 G C 1.569 176.448 174.900 -0.035 0.000 1.180 15 G CA 1.053 46.177 45.100 0.039 0.000 0.774 15 G HN 0.062 nan 8.290 nan 0.000 0.562 16 K N 0.424 120.809 120.400 -0.026 0.000 2.147 16 K HA -0.005 4.314 4.320 -0.002 0.000 0.205 16 K C 2.582 179.140 176.600 -0.070 0.000 1.049 16 K CA 0.625 56.898 56.287 -0.024 0.000 0.936 16 K CB -0.895 31.613 32.500 0.013 0.000 0.722 16 K HN 0.313 nan 8.250 nan 0.000 0.446 17 V N 0.710 120.503 119.914 -0.202 0.000 2.287 17 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 17 V C 1.854 177.760 176.094 -0.313 0.000 1.053 17 V CA 1.840 63.931 62.300 -0.348 0.000 1.027 17 V CB -1.312 30.014 31.823 -0.828 0.000 0.646 17 V HN 0.595 nan 8.190 nan 0.000 0.447 18 G N 0.103 108.732 108.800 -0.286 0.000 2.634 18 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.309 18 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.309 18 G C 1.017 175.763 174.900 -0.256 0.000 1.265 18 G CA 0.665 45.653 45.100 -0.186 0.000 0.998 18 G HN 1.259 nan 8.290 nan 0.000 0.551 19 A N -0.912 121.739 122.820 -0.282 0.000 2.239 19 A HA 0.207 4.526 4.320 -0.002 0.000 0.209 19 A C 1.652 178.880 177.584 -0.594 0.000 1.171 19 A CA 1.852 53.661 52.037 -0.380 0.000 0.768 19 A CB -0.444 18.324 19.000 -0.387 0.000 0.790 19 A HN 0.695 nan 8.150 nan 0.000 0.478 20 H N -1.369 117.401 119.070 -0.501 0.000 2.551 20 H HA 0.280 4.835 4.556 -0.002 0.000 0.271 20 H C 2.294 177.048 175.328 -0.957 0.000 0.984 20 H CA 0.595 56.157 56.048 -0.810 0.000 1.164 20 H CB 0.034 28.999 29.762 -1.328 0.000 1.437 20 H HN 0.541 nan 8.280 nan 0.000 0.550 21 A N 1.313 123.788 122.820 -0.574 0.000 1.884 21 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 21 A C 2.747 180.233 177.584 -0.162 0.000 1.197 21 A CA 2.030 53.850 52.037 -0.362 0.000 0.637 21 A CB -1.319 17.574 19.000 -0.178 0.000 0.827 21 A HN 0.460 nan 8.150 nan 0.000 0.450 22 G N -0.232 108.484 108.800 -0.139 0.000 2.529 22 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.219 22 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.219 22 G C 1.511 176.381 174.900 -0.050 0.000 1.177 22 G CA 1.453 46.513 45.100 -0.067 0.000 0.773 22 G HN 0.819 nan 8.290 nan 0.000 0.573 23 E N -0.545 119.596 120.200 -0.099 0.000 2.150 23 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 23 E C 2.103 178.756 176.600 0.088 0.000 0.985 23 E CA 0.723 57.112 56.400 -0.018 0.000 0.814 23 E CB -0.476 29.212 29.700 -0.019 0.000 0.752 23 E HN 0.741 nan 8.360 nan 0.000 0.466 24 Y N 0.227 120.451 120.300 -0.127 0.000 2.314 24 Y HA -0.000 4.548 4.550 -0.002 0.000 0.293 24 Y C 2.630 178.492 175.900 -0.065 0.000 1.129 24 Y CA 0.097 58.098 58.100 -0.164 0.000 1.201 24 Y CB -0.022 38.285 38.460 -0.255 0.000 0.999 24 Y HN 0.240 nan 8.280 nan 0.000 0.541 25 G N 0.195 109.068 108.800 0.122 0.000 2.402 25 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 25 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 25 G C 1.840 176.764 174.900 0.041 0.000 1.162 25 G CA 0.879 46.031 45.100 0.086 0.000 0.777 25 G HN 0.418 nan 8.290 nan 0.000 0.539 26 A N 0.662 123.506 122.820 0.039 0.000 1.902 26 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 26 A C 2.155 179.745 177.584 0.010 0.000 1.181 26 A CA 2.007 54.060 52.037 0.027 0.000 0.623 26 A CB -0.450 18.563 19.000 0.023 0.000 0.818 26 A HN 0.475 nan 8.150 nan 0.000 0.443 27 E N -0.101 120.115 120.200 0.027 0.000 2.072 27 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 27 E C 2.147 178.736 176.600 -0.018 0.000 0.985 27 E CA 0.952 57.364 56.400 0.020 0.000 0.801 27 E CB -0.253 29.480 29.700 0.055 0.000 0.750 27 E HN 0.517 nan 8.360 nan 0.000 0.452 28 A N 1.249 124.055 122.820 -0.023 0.000 1.908 28 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 28 A C 2.213 179.721 177.584 -0.127 0.000 1.181 28 A CA 1.227 53.232 52.037 -0.052 0.000 0.627 28 A CB -0.687 18.302 19.000 -0.019 0.000 0.818 28 A HN 0.307 nan 8.150 nan 0.000 0.445 29 L N -1.093 120.024 121.223 -0.177 0.000 1.994 29 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 29 L C 2.709 179.259 176.870 -0.534 0.000 1.071 29 L CA 1.993 56.565 54.840 -0.445 0.000 0.745 29 L CB -0.573 41.291 42.059 -0.324 0.000 0.892 29 L HN 0.564 nan 8.230 nan 0.000 0.431 30 E N 0.164 120.258 120.200 -0.177 0.000 2.085 30 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 30 E C 2.356 178.957 176.600 0.001 0.000 0.994 30 E CA 1.177 57.584 56.400 0.011 0.000 0.801 30 E CB 0.108 29.849 29.700 0.068 0.000 0.743 30 E HN 0.324 nan 8.360 nan 0.000 0.453 31 R N -0.062 120.412 120.500 -0.043 0.000 2.081 31 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 31 R C 2.546 178.839 176.300 -0.011 0.000 1.131 31 R CA 1.694 57.779 56.100 -0.025 0.000 0.960 31 R CB -0.349 29.929 30.300 -0.038 0.000 0.856 31 R HN 0.335 nan 8.270 nan 0.000 0.436 32 M N 0.114 119.683 119.600 -0.052 0.000 2.117 32 M HA -0.174 4.305 4.480 -0.002 0.000 0.262 32 M C 1.378 177.757 176.300 0.133 0.000 1.065 32 M CA 1.742 57.080 55.300 0.063 0.000 1.114 32 M CB -0.031 32.494 32.600 -0.126 0.000 1.361 32 M HN 0.012 nan 8.290 nan 0.000 0.408 33 F N 0.791 120.791 119.950 0.084 0.000 2.102 33 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 33 F C 2.161 177.985 175.800 0.040 0.000 1.105 33 F CA 1.281 59.316 58.000 0.058 0.000 1.239 33 F CB -1.221 37.786 39.000 0.010 0.000 0.991 33 F HN 0.155 nan 8.300 nan 0.000 0.474 34 L N -1.192 120.138 121.223 0.178 0.000 2.109 34 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 34 L C 2.247 179.089 176.870 -0.047 0.000 1.086 34 L CA 1.433 56.311 54.840 0.063 0.000 0.760 34 L CB -0.818 41.264 42.059 0.038 0.000 0.910 34 L HN 0.079 nan 8.230 nan 0.000 0.437 35 S N -1.013 114.585 115.700 -0.170 0.000 2.458 35 S HA 0.093 4.562 4.470 -0.002 0.000 0.223 35 S C 0.362 174.536 174.600 -0.710 0.000 1.019 35 S CA 0.462 58.344 58.200 -0.530 0.000 0.937 35 S CB 0.109 62.817 63.200 -0.819 0.000 0.788 35 S HN 0.222 nan 8.310 nan 0.000 0.511 36 F N 0.720 120.733 119.950 0.105 0.000 2.769 36 F HA 0.393 4.919 4.527 -0.001 0.000 0.358 36 F C -2.510 173.385 175.800 0.157 0.000 1.285 36 F CA -2.093 55.974 58.000 0.112 0.000 1.199 36 F CB 1.267 40.328 39.000 0.102 0.000 1.558 36 F HN -0.092 nan 8.300 nan 0.000 0.583 37 P HA -0.158 nan 4.420 nan 0.000 0.223 37 P C 1.804 179.224 177.300 0.199 0.000 1.144 37 P CA 1.485 64.703 63.100 0.197 0.000 0.783 37 P CB -0.055 31.713 31.700 0.113 0.000 0.771 38 T N -3.859 110.826 114.554 0.218 0.000 2.962 38 T HA -0.134 4.215 4.350 -0.002 0.000 0.270 38 T C 1.696 176.548 174.700 0.253 0.000 1.088 38 T CA 1.800 64.012 62.100 0.188 0.000 1.127 38 T CB -1.678 67.289 68.868 0.165 0.000 0.883 38 T HN 0.216 nan 8.240 nan 0.000 0.493 39 T N -0.509 114.259 114.554 0.357 0.000 3.035 39 T HA 0.109 4.457 4.350 -0.002 0.000 0.268 39 T C 1.842 176.908 174.700 0.609 0.000 1.109 39 T CA 0.532 62.931 62.100 0.498 0.000 1.119 39 T CB -0.414 68.709 68.868 0.425 0.000 0.900 39 T HN 0.399 nan 8.240 nan 0.000 0.503 40 K N 1.218 121.853 120.400 0.391 0.000 2.211 40 K HA -0.082 4.237 4.320 -0.002 0.000 0.203 40 K C 2.666 179.330 176.600 0.108 0.000 1.050 40 K CA 1.630 58.009 56.287 0.153 0.000 0.945 40 K CB -0.483 32.011 32.500 -0.010 0.000 0.732 40 K HN 0.688 nan 8.250 nan 0.000 0.451 41 T N -1.702 112.874 114.554 0.036 0.000 2.946 41 T HA -0.178 4.171 4.350 -0.002 0.000 0.271 41 T C 1.506 176.011 174.700 -0.324 0.000 1.104 41 T CA 1.055 63.053 62.100 -0.171 0.000 1.114 41 T CB -0.330 68.379 68.868 -0.264 0.000 0.867 41 T HN 0.195 nan 8.240 nan 0.000 0.513 42 Y N -0.117 120.172 120.300 -0.019 0.000 2.511 42 Y HA 0.415 4.964 4.550 -0.001 0.000 0.279 42 Y C 0.489 176.088 175.900 -0.502 0.000 1.157 42 Y CA -0.686 57.243 58.100 -0.285 0.000 1.300 42 Y CB 0.173 38.377 38.460 -0.428 0.000 1.052 42 Y HN 0.255 nan 8.280 nan 0.000 0.529 43 F N 0.475 120.400 119.950 -0.041 0.000 2.679 43 F HA 0.337 4.863 4.527 -0.002 0.000 0.354 43 F C -1.768 173.970 175.800 -0.103 0.000 1.423 43 F CA -2.231 55.613 58.000 -0.260 0.000 1.141 43 F CB 0.593 39.181 39.000 -0.686 0.000 1.168 43 F HN -0.118 nan 8.300 nan 0.000 0.530 44 P HA -0.195 nan 4.420 nan 0.000 0.221 44 P C 1.189 178.623 177.300 0.224 0.000 1.150 44 P CA 1.623 64.811 63.100 0.146 0.000 0.800 44 P CB -0.099 31.641 31.700 0.067 0.000 0.787 45 H N -2.804 116.334 119.070 0.113 0.000 2.539 45 H HA 0.187 4.742 4.556 -0.002 0.000 0.267 45 H C 0.204 175.751 175.328 0.364 0.000 0.982 45 H CA -0.551 55.615 56.048 0.196 0.000 1.146 45 H CB -0.939 28.941 29.762 0.197 0.000 1.382 45 H HN 0.019 nan 8.280 nan 0.000 0.577 46 F N 1.862 121.655 119.950 -0.263 0.000 2.399 46 F HA 0.240 4.766 4.527 -0.002 0.000 0.328 46 F C 0.402 176.125 175.800 -0.129 0.000 1.084 46 F CA -1.840 56.023 58.000 -0.228 0.000 1.053 46 F CB 1.258 40.106 39.000 -0.254 0.000 1.209 46 F HN -0.025 nan 8.300 nan 0.000 0.502 47 D N 2.480 122.895 120.400 0.026 0.000 2.365 47 D HA 0.212 4.851 4.640 -0.002 0.000 0.237 47 D C 0.123 176.426 176.300 0.006 0.000 1.190 47 D CA 0.127 54.121 54.000 -0.009 0.000 0.867 47 D CB 0.267 41.038 40.800 -0.049 0.000 1.050 47 D HN 0.455 nan 8.370 nan 0.000 0.491 48 L N 2.764 123.976 121.223 -0.019 0.000 2.728 48 L HA 0.142 4.481 4.340 -0.002 0.000 0.235 48 L C 0.905 177.780 176.870 0.009 0.000 1.197 48 L CA -0.397 54.411 54.840 -0.053 0.000 0.992 48 L CB -0.514 41.381 42.059 -0.273 0.000 1.263 48 L HN 0.295 nan 8.230 nan 0.000 0.484 49 S N -2.093 113.619 115.700 0.020 0.000 2.593 49 S HA 0.060 4.529 4.470 -0.002 0.000 0.269 49 S C 0.049 174.696 174.600 0.079 0.000 1.334 49 S CA -0.531 57.702 58.200 0.054 0.000 1.015 49 S CB 0.571 63.798 63.200 0.045 0.000 0.912 49 S HN 0.350 nan 8.310 nan 0.000 0.541 50 H N 0.758 119.846 119.070 0.029 0.000 3.145 50 H HA 0.367 4.922 4.556 -0.002 0.000 0.288 50 H C 1.524 176.869 175.328 0.027 0.000 0.969 50 H CA 1.545 57.613 56.048 0.035 0.000 1.444 50 H CB -0.613 29.165 29.762 0.027 0.000 1.500 50 H HN 1.202 nan 8.280 nan 0.000 0.552 51 G N 3.355 111.956 108.800 -0.331 0.000 2.132 51 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.234 51 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.234 51 G C 0.369 175.219 174.900 -0.084 0.000 0.989 51 G CA 0.271 45.241 45.100 -0.216 0.000 0.676 51 G HN 0.884 nan 8.290 nan 0.000 0.522 52 S N 0.025 115.690 115.700 -0.058 0.000 2.537 52 S HA 0.540 5.009 4.470 -0.002 0.000 0.286 52 S C 1.818 176.383 174.600 -0.058 0.000 1.299 52 S CA 0.770 58.943 58.200 -0.044 0.000 1.067 52 S CB 0.975 64.158 63.200 -0.028 0.000 0.864 52 S HN 1.653 nan 8.310 nan 0.000 0.494 53 A N 4.314 127.092 122.820 -0.069 0.000 2.066 53 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 53 A C 2.110 179.632 177.584 -0.104 0.000 1.157 53 A CA 1.187 53.183 52.037 -0.069 0.000 0.670 53 A CB -0.531 18.433 19.000 -0.060 0.000 0.804 53 A HN 0.931 nan 8.150 nan 0.000 0.453 54 Q N -0.542 119.144 119.800 -0.189 0.000 2.084 54 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 54 Q C 2.034 177.898 176.000 -0.226 0.000 0.978 54 Q CA 1.781 57.340 55.803 -0.406 0.000 0.844 54 Q CB -0.186 28.041 28.738 -0.852 0.000 0.898 54 Q HN 0.489 nan 8.270 nan 0.000 0.426 55 V N 0.993 120.883 119.914 -0.041 0.000 2.358 55 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 55 V C 2.125 178.291 176.094 0.120 0.000 1.047 55 V CA 1.472 63.869 62.300 0.161 0.000 1.035 55 V CB -0.435 31.490 31.823 0.170 0.000 0.658 55 V HN 0.256 nan 8.190 nan 0.000 0.452 56 K N 0.690 121.112 120.400 0.036 0.000 2.057 56 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 56 K C 2.281 178.904 176.600 0.040 0.000 1.049 56 K CA 1.639 57.939 56.287 0.021 0.000 0.931 56 K CB -1.020 31.473 32.500 -0.011 0.000 0.714 56 K HN 0.539 nan 8.250 nan 0.000 0.440 57 G N 0.304 109.126 108.800 0.037 0.000 2.418 57 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 57 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 57 G C 1.531 176.508 174.900 0.129 0.000 1.158 57 G CA 1.254 46.387 45.100 0.056 0.000 0.771 57 G HN 0.389 nan 8.290 nan 0.000 0.545 58 H N 0.530 119.669 119.070 0.115 0.000 2.363 58 H HA 0.076 4.631 4.556 -0.002 0.000 0.301 58 H C 2.725 178.145 175.328 0.155 0.000 1.074 58 H CA 1.646 57.826 56.048 0.220 0.000 1.354 58 H CB -0.522 29.503 29.762 0.438 0.000 1.397 58 H HN 0.227 nan 8.280 nan 0.000 0.516 59 G N 0.592 109.442 108.800 0.085 0.000 2.440 59 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.218 59 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.218 59 G C 1.720 176.616 174.900 -0.008 0.000 1.154 59 G CA 0.873 45.982 45.100 0.015 0.000 0.767 59 G HN 0.396 nan 8.290 nan 0.000 0.552 60 K N 0.676 121.079 120.400 0.006 0.000 2.057 60 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 60 K C 2.528 179.133 176.600 0.010 0.000 1.049 60 K CA 1.290 57.583 56.287 0.010 0.000 0.931 60 K CB -0.151 32.356 32.500 0.012 0.000 0.714 60 K HN 0.266 nan 8.250 nan 0.000 0.440 61 K N 0.223 120.611 120.400 -0.020 0.000 2.097 61 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 61 K C 2.069 178.649 176.600 -0.033 0.000 1.050 61 K CA 1.180 57.459 56.287 -0.014 0.000 0.938 61 K CB -0.116 32.390 32.500 0.010 0.000 0.718 61 K HN -0.006 nan 8.250 nan 0.000 0.442 62 V N 1.829 121.676 119.914 -0.111 0.000 2.358 62 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 62 V C 2.501 178.628 176.094 0.055 0.000 1.047 62 V CA 2.014 64.285 62.300 -0.047 0.000 1.035 62 V CB -0.675 31.097 31.823 -0.084 0.000 0.658 62 V HN 0.357 nan 8.190 nan 0.000 0.452 63 A N -0.133 122.746 122.820 0.098 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 63 A C 1.966 179.684 177.584 0.223 0.000 1.181 63 A CA 2.040 54.217 52.037 0.232 0.000 0.623 63 A CB -0.639 18.479 19.000 0.196 0.000 0.818 63 A HN 0.526 nan 8.150 nan 0.000 0.443 64 D N -0.024 120.454 120.400 0.129 0.000 2.178 64 D HA -0.024 4.615 4.640 -0.002 0.000 0.201 64 D C 2.155 178.510 176.300 0.091 0.000 0.980 64 D CA 1.414 55.482 54.000 0.114 0.000 0.842 64 D CB -0.304 40.542 40.800 0.078 0.000 0.948 64 D HN 0.437 nan 8.370 nan 0.000 0.472 65 A N 0.312 123.172 122.820 0.067 0.000 1.897 65 A HA -0.052 4.267 4.320 -0.002 0.000 0.215 65 A C 2.329 179.909 177.584 -0.007 0.000 1.181 65 A CA 0.637 52.698 52.037 0.039 0.000 0.620 65 A CB -0.621 18.404 19.000 0.042 0.000 0.821 65 A HN 0.184 nan 8.150 nan 0.000 0.443 66 L N -0.618 120.583 121.223 -0.037 0.000 2.046 66 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 66 L C 2.763 179.421 176.870 -0.353 0.000 1.077 66 L CA 1.809 56.519 54.840 -0.217 0.000 0.747 66 L CB -1.053 40.829 42.059 -0.295 0.000 0.896 66 L HN 0.335 nan 8.230 nan 0.000 0.432 67 T N -0.663 113.800 114.554 -0.151 0.000 2.759 67 T HA -0.222 4.127 4.350 -0.002 0.000 0.269 67 T C 1.658 176.347 174.700 -0.018 0.000 1.042 67 T CA 1.896 63.990 62.100 -0.010 0.000 1.140 67 T CB -0.355 68.718 68.868 0.340 0.000 0.864 67 T HN 0.306 nan 8.240 nan 0.000 0.455 68 N N 0.950 119.668 118.700 0.030 0.000 2.270 68 N HA 0.040 4.778 4.740 -0.002 0.000 0.181 68 N C 1.859 177.435 175.510 0.111 0.000 1.016 68 N CA 1.072 54.178 53.050 0.094 0.000 0.870 68 N CB -0.302 38.252 38.487 0.112 0.000 0.979 68 N HN 0.347 nan 8.380 nan 0.000 0.431 69 A N -0.245 122.603 122.820 0.048 0.000 1.969 69 A HA -0.017 4.302 4.320 -0.002 0.000 0.218 69 A C 2.244 179.897 177.584 0.116 0.000 1.169 69 A CA 1.223 53.318 52.037 0.097 0.000 0.635 69 A CB -0.638 18.390 19.000 0.047 0.000 0.810 69 A HN 0.171 nan 8.150 nan 0.000 0.445 70 V N -0.135 119.768 119.914 -0.018 0.000 2.358 70 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 70 V C 2.986 179.018 176.094 -0.103 0.000 1.047 70 V CA 1.779 63.986 62.300 -0.155 0.000 1.035 70 V CB -1.203 30.388 31.823 -0.386 0.000 0.658 70 V HN 0.577 nan 8.190 nan 0.000 0.452 71 A N -1.419 121.337 122.820 -0.105 0.000 2.070 71 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 71 A C 1.649 178.977 177.584 -0.426 0.000 1.159 71 A CA 1.325 53.222 52.037 -0.233 0.000 0.656 71 A CB -0.460 18.403 19.000 -0.229 0.000 0.800 71 A HN 0.702 nan 8.150 nan 0.000 0.453 72 H N -1.449 117.625 119.070 0.007 0.000 2.505 72 H HA 0.194 4.749 4.556 -0.002 0.000 0.260 72 H C 1.302 176.643 175.328 0.022 0.000 1.168 72 H CA 0.054 56.109 56.048 0.012 0.000 0.945 72 H CB 0.287 30.056 29.762 0.012 0.000 1.800 72 H HN 0.202 nan 8.280 nan 0.000 0.586 73 V N 0.732 120.687 119.914 0.068 0.000 2.527 73 V HA -0.231 3.888 4.120 -0.002 0.000 0.255 73 V C 1.232 177.370 176.094 0.074 0.000 1.081 73 V CA 2.096 64.443 62.300 0.077 0.000 1.092 73 V CB 0.047 31.877 31.823 0.011 0.000 0.673 73 V HN 0.457 nan 8.190 nan 0.000 0.470 74 D N -0.895 119.545 120.400 0.065 0.000 2.339 74 D HA 0.062 4.701 4.640 -0.002 0.000 0.217 74 D C 0.427 176.763 176.300 0.060 0.000 1.050 74 D CA 0.587 54.619 54.000 0.054 0.000 0.856 74 D CB 0.464 41.288 40.800 0.040 0.000 0.922 74 D HN 0.560 nan 8.370 nan 0.000 0.518 75 D N -0.241 120.207 120.400 0.080 0.000 3.279 75 D HA 0.106 4.745 4.640 -0.002 0.000 0.336 75 D C 1.433 177.754 176.300 0.036 0.000 1.512 75 D CA -0.072 53.958 54.000 0.051 0.000 0.754 75 D CB 0.046 40.880 40.800 0.057 0.000 1.278 75 D HN -0.191 nan 8.370 nan 0.000 0.553 76 M N -0.005 119.621 119.600 0.043 0.000 2.108 76 M HA -0.037 4.442 4.480 -0.002 0.000 0.261 76 M C -0.838 175.451 176.300 -0.018 0.000 1.066 76 M CA 1.804 57.117 55.300 0.022 0.000 1.107 76 M CB -1.153 31.456 32.600 0.016 0.000 1.356 76 M HN 0.107 nan 8.290 nan 0.000 0.406 77 P HA -0.131 nan 4.420 nan 0.000 0.216 77 P C 0.824 178.104 177.300 -0.032 0.000 1.153 77 P CA 1.255 64.336 63.100 -0.033 0.000 0.858 77 P CB -0.167 31.516 31.700 -0.028 0.000 0.789 78 N N -0.727 117.953 118.700 -0.034 0.000 2.220 78 N HA -0.026 4.713 4.740 -0.002 0.000 0.182 78 N C 1.789 177.253 175.510 -0.075 0.000 1.023 78 N CA 1.305 54.326 53.050 -0.048 0.000 0.856 78 N CB -0.941 37.518 38.487 -0.046 0.000 0.997 78 N HN 0.013 nan 8.380 nan 0.000 0.429 79 A N 1.227 123.986 122.820 -0.101 0.000 1.978 79 A HA -0.053 4.266 4.320 -0.002 0.000 0.220 79 A C 1.993 179.541 177.584 -0.060 0.000 1.170 79 A CA 1.084 53.036 52.037 -0.140 0.000 0.636 79 A CB -0.467 18.469 19.000 -0.106 0.000 0.810 79 A HN 0.233 nan 8.150 nan 0.000 0.448 80 L N -1.280 119.921 121.223 -0.037 0.000 2.728 80 L HA 0.094 4.433 4.340 -0.002 0.000 0.238 80 L C 2.204 179.069 176.870 -0.009 0.000 1.143 80 L CA 0.228 55.056 54.840 -0.019 0.000 0.937 80 L CB -0.022 42.015 42.059 -0.036 0.000 1.225 80 L HN 0.353 nan 8.230 nan 0.000 0.507 81 S N 1.102 116.794 115.700 -0.014 0.000 2.390 81 S HA -0.349 4.120 4.470 -0.002 0.000 0.234 81 S C 2.197 176.810 174.600 0.021 0.000 1.063 81 S CA 2.160 60.359 58.200 -0.002 0.000 1.108 81 S CB 0.010 63.207 63.200 -0.005 0.000 0.975 81 S HN 0.584 nan 8.310 nan 0.000 0.442 82 A N 0.326 123.162 122.820 0.027 0.000 1.908 82 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 82 A C 2.075 179.702 177.584 0.072 0.000 1.181 82 A CA 1.637 53.701 52.037 0.045 0.000 0.627 82 A CB -0.666 18.358 19.000 0.040 0.000 0.818 82 A HN 0.492 nan 8.150 nan 0.000 0.445 83 L N -0.675 120.601 121.223 0.088 0.000 2.313 83 L HA 0.026 4.365 4.340 -0.002 0.000 0.214 83 L C 2.597 179.602 176.870 0.226 0.000 1.119 83 L CA 1.898 56.843 54.840 0.175 0.000 0.809 83 L CB -0.459 41.690 42.059 0.150 0.000 0.933 83 L HN 0.370 nan 8.230 nan 0.000 0.449 84 S N -1.142 114.617 115.700 0.098 0.000 2.387 84 S HA -0.144 4.325 4.470 -0.002 0.000 0.226 84 S C 1.677 176.284 174.600 0.012 0.000 1.026 84 S CA 1.168 59.398 58.200 0.050 0.000 0.972 84 S CB -0.163 63.036 63.200 -0.003 0.000 0.814 84 S HN 0.475 nan 8.310 nan 0.000 0.477 85 D N 1.160 121.562 120.400 0.003 0.000 2.077 85 D HA -0.075 4.564 4.640 -0.002 0.000 0.196 85 D C 1.995 178.263 176.300 -0.053 0.000 0.986 85 D CA 1.044 55.026 54.000 -0.029 0.000 0.829 85 D CB -0.613 40.243 40.800 0.094 0.000 0.983 85 D HN 0.344 nan 8.370 nan 0.000 0.453 86 L N 0.465 121.703 121.223 0.026 0.000 2.013 86 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 86 L C 2.152 178.966 176.870 -0.093 0.000 1.073 86 L CA 1.943 56.773 54.840 -0.017 0.000 0.753 86 L CB -0.403 41.649 42.059 -0.011 0.000 0.890 86 L HN 0.094 nan 8.230 nan 0.000 0.432 87 H N -1.066 117.993 119.070 -0.018 0.000 2.395 87 H HA 0.063 4.618 4.556 -0.001 0.000 0.299 87 H C 2.152 177.342 175.328 -0.230 0.000 1.070 87 H CA 1.290 57.354 56.048 0.026 0.000 1.356 87 H CB -0.271 29.634 29.762 0.238 0.000 1.401 87 H HN 0.511 nan 8.280 nan 0.000 0.524 88 A N 0.099 122.730 122.820 -0.315 0.000 1.898 88 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 88 A C 1.576 178.774 177.584 -0.644 0.000 1.181 88 A CA 1.800 53.354 52.037 -0.806 0.000 0.620 88 A CB -0.484 18.081 19.000 -0.725 0.000 0.819 88 A HN 0.571 nan 8.150 nan 0.000 0.442 89 H N -2.230 116.727 119.070 -0.189 0.000 2.516 89 H HA 0.189 4.744 4.556 -0.002 0.000 0.284 89 H C 2.052 177.311 175.328 -0.116 0.000 0.999 89 H CA 1.000 56.967 56.048 -0.134 0.000 1.303 89 H CB 0.414 30.129 29.762 -0.078 0.000 1.452 89 H HN 0.413 nan 8.280 nan 0.000 0.530 90 K N 0.926 121.316 120.400 -0.016 0.000 2.218 90 K HA 0.087 4.406 4.320 -0.002 0.000 0.214 90 K C 1.749 178.300 176.600 -0.081 0.000 1.033 90 K CA 0.204 56.465 56.287 -0.043 0.000 0.949 90 K CB 0.197 32.670 32.500 -0.044 0.000 0.993 90 K HN 0.072 nan 8.250 nan 0.000 0.464 91 L N 0.818 121.968 121.223 -0.122 0.000 2.093 91 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 91 L C 0.800 177.653 176.870 -0.027 0.000 1.085 91 L CA 0.677 55.453 54.840 -0.106 0.000 0.755 91 L CB -0.381 41.549 42.059 -0.214 0.000 0.904 91 L HN 0.288 nan 8.230 nan 0.000 0.435 92 R N -0.204 120.245 120.500 -0.084 0.000 3.405 92 R HA -0.149 4.190 4.340 -0.002 0.000 0.258 92 R C -0.542 175.849 176.300 0.153 0.000 1.030 92 R CA -0.002 56.040 56.100 -0.096 0.000 0.691 92 R CB -1.791 28.463 30.300 -0.076 0.000 1.093 92 R HN 0.085 nan 8.270 nan 0.000 0.448 93 V N 0.931 120.971 119.914 0.210 0.000 2.599 93 V HA -0.048 4.071 4.120 -0.002 0.000 0.300 93 V C 1.219 177.509 176.094 0.326 0.000 1.034 93 V CA 0.136 62.433 62.300 -0.004 0.000 1.115 93 V CB 0.957 32.635 31.823 -0.243 0.000 0.934 93 V HN 0.256 nan 8.190 nan 0.000 0.485 94 D N 6.167 126.699 120.400 0.219 0.000 2.424 94 D HA 0.066 4.705 4.640 -0.002 0.000 0.244 94 D C -1.582 174.845 176.300 0.212 0.000 1.134 94 D CA -1.327 52.829 54.000 0.260 0.000 0.881 94 D CB 1.935 42.875 40.800 0.234 0.000 1.191 94 D HN 0.253 nan 8.370 nan 0.000 0.445 95 P HA -0.181 nan 4.420 nan 0.000 0.217 95 P C 1.529 178.916 177.300 0.145 0.000 1.148 95 P CA 1.038 64.161 63.100 0.039 0.000 0.828 95 P CB 0.026 31.614 31.700 -0.186 0.000 0.783 96 V N -2.460 117.498 119.914 0.074 0.000 2.720 96 V HA -0.236 3.883 4.120 -0.002 0.000 0.256 96 V C 1.449 177.546 176.094 0.004 0.000 1.082 96 V CA 2.108 64.425 62.300 0.030 0.000 1.101 96 V CB -1.889 29.940 31.823 0.010 0.000 0.693 96 V HN 0.037 nan 8.190 nan 0.000 0.479 97 N N 0.279 118.980 118.700 0.000 0.000 2.459 97 N HA 0.089 4.828 4.740 -0.002 0.000 0.181 97 N C 1.343 176.709 175.510 -0.240 0.000 1.046 97 N CA 1.361 54.321 53.050 -0.149 0.000 0.904 97 N CB -0.451 37.900 38.487 -0.226 0.000 0.964 97 N HN 0.583 nan 8.380 nan 0.000 0.444 98 F N 1.427 121.297 119.950 -0.135 0.000 2.146 98 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 98 F C 2.241 177.974 175.800 -0.113 0.000 1.096 98 F CA 0.903 58.823 58.000 -0.133 0.000 1.275 98 F CB -0.162 38.737 39.000 -0.169 0.000 1.008 98 F HN 0.043 nan 8.300 nan 0.000 0.480 99 K N 1.005 121.432 120.400 0.045 0.000 2.211 99 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 99 K C 1.481 178.037 176.600 -0.073 0.000 1.050 99 K CA 1.633 57.913 56.287 -0.012 0.000 0.945 99 K CB -0.985 31.498 32.500 -0.027 0.000 0.732 99 K HN 0.321 nan 8.250 nan 0.000 0.451 100 L N -0.118 120.992 121.223 -0.189 0.000 2.072 100 L HA -0.003 4.336 4.340 -0.002 0.000 0.205 100 L C 2.340 179.151 176.870 -0.098 0.000 1.079 100 L CA 0.548 55.174 54.840 -0.356 0.000 0.752 100 L CB -0.520 41.164 42.059 -0.624 0.000 0.906 100 L HN 0.186 nan 8.230 nan 0.000 0.436 101 L N -0.573 120.596 121.223 -0.091 0.000 2.044 101 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 101 L C 2.614 179.490 176.870 0.011 0.000 1.075 101 L CA 1.628 56.438 54.840 -0.051 0.000 0.747 101 L CB -0.520 41.471 42.059 -0.113 0.000 0.903 101 L HN 0.051 nan 8.230 nan 0.000 0.435 102 S N -0.855 114.860 115.700 0.026 0.000 2.369 102 S HA -0.368 4.101 4.470 -0.002 0.000 0.225 102 S C 1.970 176.636 174.600 0.109 0.000 1.043 102 S CA 1.861 60.103 58.200 0.069 0.000 1.074 102 S CB -0.778 62.464 63.200 0.069 0.000 0.962 102 S HN 0.784 nan 8.310 nan 0.000 0.433 103 H N 0.510 119.603 119.070 0.038 0.000 2.319 103 H HA -0.116 4.439 4.556 -0.002 0.000 0.297 103 H C 2.175 177.553 175.328 0.085 0.000 1.097 103 H CA 1.948 58.042 56.048 0.077 0.000 1.285 103 H CB -0.811 29.005 29.762 0.089 0.000 1.368 103 H HN 0.417 nan 8.280 nan 0.000 0.495 104 C N -0.025 119.261 119.300 -0.022 0.000 2.432 104 C HA -0.045 4.414 4.460 -0.002 0.000 0.280 104 C C 2.762 177.691 174.990 -0.103 0.000 1.353 104 C CA 0.471 59.435 59.018 -0.090 0.000 1.766 104 C CB -1.143 26.614 27.740 0.029 0.000 1.924 104 C HN 0.535 nan 8.230 nan 0.000 0.509 105 L N 0.298 121.498 121.223 -0.039 0.000 2.109 105 L HA 0.015 4.354 4.340 -0.002 0.000 0.207 105 L C 2.296 179.148 176.870 -0.029 0.000 1.086 105 L CA 1.595 56.441 54.840 0.011 0.000 0.760 105 L CB -0.998 41.113 42.059 0.086 0.000 0.910 105 L HN 0.311 nan 8.230 nan 0.000 0.437 106 L N -2.017 119.174 121.223 -0.053 0.000 2.093 106 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 106 L C 2.386 179.040 176.870 -0.361 0.000 1.085 106 L CA 0.617 55.393 54.840 -0.106 0.000 0.755 106 L CB -0.341 41.731 42.059 0.023 0.000 0.904 106 L HN 0.060 nan 8.230 nan 0.000 0.435 107 V N -0.584 119.122 119.914 -0.346 0.000 2.358 107 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 107 V C 2.526 178.419 176.094 -0.334 0.000 1.047 107 V CA 2.233 64.317 62.300 -0.361 0.000 1.035 107 V CB -0.503 31.122 31.823 -0.330 0.000 0.658 107 V HN 0.475 nan 8.190 nan 0.000 0.452 108 T N 0.476 114.877 114.554 -0.255 0.000 2.708 108 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 108 T C 1.897 176.426 174.700 -0.285 0.000 1.037 108 T CA 1.554 63.531 62.100 -0.204 0.000 1.146 108 T CB -0.290 68.497 68.868 -0.135 0.000 0.865 108 T HN 0.272 nan 8.240 nan 0.000 0.435 109 L N 0.871 121.896 121.223 -0.330 0.000 2.012 109 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 109 L C 3.125 179.686 176.870 -0.515 0.000 1.073 109 L CA 1.381 56.017 54.840 -0.341 0.000 0.748 109 L CB -0.821 41.151 42.059 -0.145 0.000 0.891 109 L HN 0.249 nan 8.230 nan 0.000 0.431 110 A N 0.144 122.398 122.820 -0.942 0.000 1.917 110 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 110 A C 2.436 179.729 177.584 -0.485 0.000 1.182 110 A CA 1.958 53.355 52.037 -1.068 0.000 0.633 110 A CB -0.745 17.557 19.000 -1.163 0.000 0.819 110 A HN 0.439 nan 8.150 nan 0.000 0.448 111 A N -2.416 120.155 122.820 -0.416 0.000 2.168 111 A HA -0.062 4.257 4.320 -0.002 0.000 0.215 111 A C 1.850 179.137 177.584 -0.495 0.000 1.152 111 A CA 1.305 53.110 52.037 -0.387 0.000 0.716 111 A CB -0.558 18.214 19.000 -0.380 0.000 0.794 111 A HN 0.704 nan 8.150 nan 0.000 0.465 112 H N -1.766 117.074 119.070 -0.383 0.000 2.855 112 H HA 0.319 4.874 4.556 -0.002 0.000 0.259 112 H C -0.104 175.097 175.328 -0.212 0.000 0.972 112 H CA 0.246 56.080 56.048 -0.358 0.000 1.213 112 H CB 0.543 29.874 29.762 -0.718 0.000 1.451 112 H HN 0.303 nan 8.280 nan 0.000 0.484 113 L N 3.144 124.329 121.223 -0.064 0.000 2.784 113 L HA 0.207 4.546 4.340 -0.002 0.000 0.241 113 L C -1.703 175.193 176.870 0.042 0.000 1.352 113 L CA -1.243 53.602 54.840 0.008 0.000 0.911 113 L CB 1.178 43.271 42.059 0.056 0.000 1.227 113 L HN -0.050 nan 8.230 nan 0.000 0.501 114 P HA -0.213 nan 4.420 nan 0.000 0.215 114 P C 1.460 178.801 177.300 0.069 0.000 1.153 114 P CA 1.509 64.629 63.100 0.034 0.000 0.853 114 P CB 0.519 32.213 31.700 -0.010 0.000 0.788 115 A N 0.817 123.665 122.820 0.048 0.000 1.930 115 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 115 A C 2.108 179.728 177.584 0.061 0.000 1.175 115 A CA 1.393 53.457 52.037 0.045 0.000 0.627 115 A CB -0.748 18.269 19.000 0.028 0.000 0.815 115 A HN 0.200 nan 8.150 nan 0.000 0.443 116 E N -1.128 119.122 120.200 0.084 0.000 2.250 116 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 116 E C 0.278 176.946 176.600 0.113 0.000 0.986 116 E CA -0.014 56.439 56.400 0.087 0.000 0.849 116 E CB -0.466 29.288 29.700 0.090 0.000 0.797 116 E HN 0.514 nan 8.360 nan 0.000 0.482 117 F N 4.414 124.366 119.950 0.003 0.000 2.625 117 F HA 0.003 4.529 4.527 -0.001 0.000 0.373 117 F C 0.651 176.469 175.800 0.030 0.000 1.158 117 F CA -0.124 57.878 58.000 0.004 0.000 1.354 117 F CB -0.637 38.340 39.000 -0.038 0.000 1.692 117 F HN -0.197 nan 8.300 nan 0.000 0.634 118 T N -0.138 114.329 114.554 -0.145 0.000 2.849 118 T HA 0.254 4.603 4.350 -0.002 0.000 0.284 118 T C -1.499 173.080 174.700 -0.203 0.000 1.004 118 T CA -1.675 60.358 62.100 -0.112 0.000 1.021 118 T CB 1.430 70.264 68.868 -0.057 0.000 1.013 118 T HN 0.040 nan 8.240 nan 0.000 0.527 119 P HA -0.084 nan 4.420 nan 0.000 0.215 119 P C 1.681 178.913 177.300 -0.114 0.000 1.157 119 P CA 1.759 64.803 63.100 -0.093 0.000 0.874 119 P CB -0.304 31.364 31.700 -0.053 0.000 0.790 120 A N -0.914 121.852 122.820 -0.090 0.000 1.902 120 A HA -0.149 4.169 4.320 -0.002 0.000 0.217 120 A C 2.353 179.890 177.584 -0.078 0.000 1.181 120 A CA 1.766 53.761 52.037 -0.071 0.000 0.623 120 A CB -1.629 17.342 19.000 -0.048 0.000 0.818 120 A HN 0.033 nan 8.150 nan 0.000 0.443 121 V N -0.629 119.216 119.914 -0.115 0.000 2.379 121 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 121 V C 2.392 178.393 176.094 -0.155 0.000 1.044 121 V CA 2.210 64.441 62.300 -0.115 0.000 1.036 121 V CB -0.994 30.766 31.823 -0.105 0.000 0.664 121 V HN 0.858 nan 8.190 nan 0.000 0.453 122 H N 0.270 119.021 119.070 -0.531 0.000 2.289 122 H HA -0.241 4.314 4.556 -0.001 0.000 0.296 122 H C 2.243 177.486 175.328 -0.142 0.000 1.091 122 H CA 1.710 57.411 56.048 -0.578 0.000 1.274 122 H CB 0.041 29.409 29.762 -0.657 0.000 1.364 122 H HN 0.419 nan 8.280 nan 0.000 0.490 123 A N 0.001 122.813 122.820 -0.013 0.000 1.883 123 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 123 A C 2.608 180.218 177.584 0.045 0.000 1.186 123 A CA 1.876 53.894 52.037 -0.032 0.000 0.624 123 A CB -0.838 18.116 19.000 -0.077 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.444 124 S N -0.348 115.375 115.700 0.039 0.000 2.368 124 S HA -0.050 4.419 4.470 -0.002 0.000 0.225 124 S C 1.812 176.494 174.600 0.138 0.000 1.030 124 S CA 1.289 59.527 58.200 0.062 0.000 0.999 124 S CB -0.381 62.831 63.200 0.021 0.000 0.844 124 S HN 0.497 nan 8.310 nan 0.000 0.459 125 L N 0.833 122.159 121.223 0.173 0.000 2.141 125 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 125 L C 2.283 179.343 176.870 0.317 0.000 1.094 125 L CA 1.260 56.268 54.840 0.281 0.000 0.763 125 L CB -0.433 41.808 42.059 0.304 0.000 0.908 125 L HN 0.284 nan 8.230 nan 0.000 0.437 126 D N 0.142 120.700 120.400 0.264 0.000 2.091 126 D HA -0.170 4.468 4.640 -0.002 0.000 0.199 126 D C 2.143 178.535 176.300 0.153 0.000 0.980 126 D CA 1.274 55.407 54.000 0.223 0.000 0.831 126 D CB 0.210 41.152 40.800 0.237 0.000 0.987 126 D HN 0.061 nan 8.370 nan 0.000 0.460 127 K N -0.630 119.850 120.400 0.132 0.000 2.103 127 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 127 K C 2.064 178.739 176.600 0.125 0.000 1.048 127 K CA 1.014 57.360 56.287 0.098 0.000 0.930 127 K CB -0.350 32.197 32.500 0.077 0.000 0.716 127 K HN 0.195 nan 8.250 nan 0.000 0.444 128 F N 1.897 121.858 119.950 0.018 0.000 2.051 128 F HA -0.154 4.372 4.527 -0.003 0.000 0.296 128 F C 1.771 177.566 175.800 -0.008 0.000 1.122 128 F CA 1.364 59.363 58.000 -0.002 0.000 1.201 128 F CB -0.377 38.624 39.000 0.001 0.000 0.978 128 F HN -0.134 nan 8.300 nan 0.000 0.472 129 L N 0.074 121.245 121.223 -0.087 0.000 2.127 129 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 129 L C 2.729 179.505 176.870 -0.158 0.000 1.089 129 L CA 1.118 55.845 54.840 -0.188 0.000 0.757 129 L CB -1.174 40.899 42.059 0.022 0.000 0.899 129 L HN 0.324 nan 8.230 nan 0.000 0.434 130 A N -1.018 121.754 122.820 -0.079 0.000 1.969 130 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 130 A C 2.500 180.006 177.584 -0.130 0.000 1.169 130 A CA 1.818 53.809 52.037 -0.075 0.000 0.635 130 A CB -0.365 18.618 19.000 -0.029 0.000 0.810 130 A HN 0.345 nan 8.150 nan 0.000 0.445 131 S N -0.568 115.040 115.700 -0.153 0.000 2.371 131 S HA -0.078 4.391 4.470 -0.002 0.000 0.224 131 S C 1.904 176.362 174.600 -0.237 0.000 1.029 131 S CA 1.183 59.286 58.200 -0.161 0.000 0.978 131 S CB -0.320 62.813 63.200 -0.110 0.000 0.833 131 S HN 0.322 nan 8.310 nan 0.000 0.466 132 V N 1.890 121.586 119.914 -0.362 0.000 2.287 132 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 132 V C 2.416 178.345 176.094 -0.274 0.000 1.053 132 V CA 1.993 64.073 62.300 -0.367 0.000 1.027 132 V CB -0.915 30.598 31.823 -0.516 0.000 0.646 132 V HN 0.432 nan 8.190 nan 0.000 0.447 133 S N -0.481 115.071 115.700 -0.247 0.000 2.383 133 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 133 S C 2.038 176.370 174.600 -0.447 0.000 1.030 133 S CA 1.961 59.978 58.200 -0.305 0.000 1.002 133 S CB -0.451 62.661 63.200 -0.147 0.000 0.829 133 S HN 0.691 nan 8.310 nan 0.000 0.467 134 T N 1.871 116.240 114.554 -0.308 0.000 2.821 134 T HA -0.023 4.326 4.350 -0.002 0.000 0.267 134 T C 1.918 176.461 174.700 -0.261 0.000 1.046 134 T CA 1.016 62.952 62.100 -0.273 0.000 1.139 134 T CB -0.301 68.460 68.868 -0.179 0.000 0.871 134 T HN 0.186 nan 8.240 nan 0.000 0.454 135 V N 1.491 121.265 119.914 -0.233 0.000 2.307 135 V HA -0.041 4.078 4.120 -0.002 0.000 0.245 135 V C 2.410 178.384 176.094 -0.201 0.000 1.045 135 V CA 1.325 63.518 62.300 -0.178 0.000 1.024 135 V CB -0.571 31.168 31.823 -0.141 0.000 0.651 135 V HN 0.449 nan 8.190 nan 0.000 0.449 136 L N -0.428 120.623 121.223 -0.286 0.000 2.353 136 L HA -0.121 4.218 4.340 -0.002 0.000 0.220 136 L C 2.111 178.779 176.870 -0.338 0.000 1.133 136 L CA 1.414 56.071 54.840 -0.305 0.000 0.798 136 L CB -0.524 41.302 42.059 -0.388 0.000 0.922 136 L HN 0.332 nan 8.230 nan 0.000 0.445 137 T N -1.921 112.334 114.554 -0.498 0.000 3.044 137 T HA 0.014 4.363 4.350 -0.002 0.000 0.260 137 T C 1.836 176.357 174.700 -0.297 0.000 1.019 137 T CA 0.680 62.390 62.100 -0.649 0.000 0.921 137 T CB 0.261 68.553 68.868 -0.959 0.000 1.053 137 T HN 0.439 nan 8.240 nan 0.000 0.533 138 S N 1.711 117.312 115.700 -0.166 0.000 2.399 138 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 138 S C 1.497 176.092 174.600 -0.007 0.000 1.022 138 S CA 0.840 58.987 58.200 -0.088 0.000 0.983 138 S CB -0.280 62.871 63.200 -0.083 0.000 0.803 138 S HN 0.400 nan 8.310 nan 0.000 0.480 139 K N -0.252 120.174 120.400 0.043 0.000 2.437 139 K HA 0.310 4.629 4.320 -0.002 0.000 0.205 139 K C 0.478 177.125 176.600 0.078 0.000 1.026 139 K CA -0.210 56.102 56.287 0.043 0.000 1.153 139 K CB -0.030 32.454 32.500 -0.027 0.000 0.863 139 K HN 0.435 nan 8.250 nan 0.000 0.502 140 Y N 1.598 121.843 120.300 -0.091 0.000 2.293 140 Y HA -0.166 4.383 4.550 -0.001 0.000 0.291 140 Y C 0.954 176.847 175.900 -0.011 0.000 1.137 140 Y CA 0.591 58.653 58.100 -0.063 0.000 1.202 140 Y CB 0.374 38.794 38.460 -0.065 0.000 0.990 140 Y HN 0.100 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.152 56.100 0.087 0.000 0.921 141 R CB 0.000 30.345 30.300 0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535