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 2a58_1_D DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.967 176.870 0.162 0.000 1.165 13 L CA 0.000 54.918 54.840 0.130 0.000 0.813 13 L CB 0.000 42.184 42.059 0.208 0.000 0.961 14 K N 2.096 122.558 120.400 0.104 0.000 2.378 14 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 14 K C 0.016 176.668 176.600 0.086 0.000 0.931 14 K CA -0.764 55.580 56.287 0.095 0.000 0.794 14 K CB 2.945 35.471 32.500 0.044 0.000 1.181 14 K HN 0.671 nan 8.250 nan 0.000 0.425 15 G N 2.866 111.722 108.800 0.093 0.000 4.713 15 G HA2 0.281 4.241 3.960 -0.000 0.000 0.318 15 G HA3 0.281 4.241 3.960 -0.000 0.000 0.318 15 G C -2.135 172.798 174.900 0.054 0.000 1.435 15 G CA -1.132 44.007 45.100 0.064 0.000 0.965 15 G HN 0.259 nan 8.290 nan 0.000 0.542 16 P HA -0.059 nan 4.420 nan 0.000 0.220 16 P C 1.332 178.650 177.300 0.031 0.000 1.148 16 P CA 1.083 64.204 63.100 0.036 0.000 0.803 16 P CB 0.512 32.228 31.700 0.027 0.000 0.782 17 E N -1.297 118.919 120.200 0.028 0.000 2.447 17 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 17 E C 0.353 176.968 176.600 0.026 0.000 1.028 17 E CA -0.250 56.163 56.400 0.022 0.000 0.876 17 E CB -0.063 29.646 29.700 0.016 0.000 0.885 17 E HN 0.248 nan 8.360 nan 0.000 0.500 18 L N 2.060 123.303 121.223 0.034 0.000 2.490 18 L HA 0.096 4.436 4.340 -0.000 0.000 0.274 18 L C 0.515 177.418 176.870 0.055 0.000 1.201 18 L CA 0.381 55.246 54.840 0.041 0.000 0.869 18 L CB 0.333 42.417 42.059 0.041 0.000 1.123 18 L HN -0.067 nan 8.230 nan 0.000 0.484 19 R N 4.609 125.152 120.500 0.071 0.000 2.343 19 R HA 0.616 4.956 4.340 -0.000 0.000 0.320 19 R C -0.884 175.539 176.300 0.204 0.000 0.956 19 R CA -0.588 55.581 56.100 0.115 0.000 0.836 19 R CB 1.600 31.936 30.300 0.059 0.000 1.151 19 R HN 0.533 nan 8.270 nan 0.000 0.450 20 I N 3.829 124.516 120.570 0.195 0.000 2.509 20 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 20 I C -0.846 175.289 176.117 0.031 0.000 1.020 20 I CA -1.182 60.193 61.300 0.124 0.000 1.088 20 I CB 2.102 40.135 38.000 0.054 0.000 1.267 20 I HN 0.274 nan 8.210 nan 0.000 0.430 21 L N 7.612 128.698 121.223 -0.229 0.000 2.317 21 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 21 L C -1.035 175.694 176.870 -0.234 0.000 1.024 21 L CA -0.081 54.474 54.840 -0.475 0.000 0.810 21 L CB 1.315 42.662 42.059 -1.187 0.000 1.240 21 L HN 0.402 nan 8.230 nan 0.000 0.427 22 I N 5.872 126.356 120.570 -0.144 0.000 2.439 22 I HA 0.356 4.526 4.170 -0.000 0.000 0.283 22 I C -1.054 175.043 176.117 -0.033 0.000 1.023 22 I CA -0.697 60.574 61.300 -0.049 0.000 1.100 22 I CB 1.838 39.859 38.000 0.035 0.000 1.238 22 I HN 0.263 nan 8.210 nan 0.000 0.445 23 V N 5.957 125.836 119.914 -0.059 0.000 2.398 23 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 23 V C -0.523 175.567 176.094 -0.007 0.000 1.026 23 V CA -0.561 61.692 62.300 -0.079 0.000 0.868 23 V CB 1.275 33.032 31.823 -0.111 0.000 0.982 23 V HN 0.811 nan 8.190 nan 0.000 0.443 24 H N 2.576 121.638 119.070 -0.013 0.000 2.768 24 H HA 0.900 5.455 4.556 -0.000 0.000 0.371 24 H C -0.236 175.111 175.328 0.032 0.000 1.151 24 H CA -0.302 55.753 56.048 0.011 0.000 1.165 24 H CB 1.527 31.307 29.762 0.030 0.000 1.722 24 H HN 0.756 nan 8.280 nan 0.000 0.543 25 A N 1.914 124.844 122.820 0.184 0.000 2.259 25 A HA 0.414 4.734 4.320 -0.000 0.000 0.278 25 A C 0.902 178.647 177.584 0.268 0.000 1.107 25 A CA -0.686 51.455 52.037 0.173 0.000 0.828 25 A CB 0.463 19.592 19.000 0.215 0.000 1.111 25 A HN 0.907 nan 8.150 nan 0.000 0.498 26 R N -1.695 118.912 120.500 0.179 0.000 2.335 26 R HA 0.136 4.476 4.340 -0.000 0.000 0.210 26 R C -0.801 175.503 176.300 0.006 0.000 0.892 26 R CA 0.006 56.157 56.100 0.085 0.000 1.048 26 R CB 0.116 30.388 30.300 -0.046 0.000 1.067 26 R HN 0.714 nan 8.270 nan 0.000 0.524 27 Y N 1.871 122.231 120.300 0.099 0.000 2.411 27 Y HA 0.058 4.607 4.550 -0.000 0.000 0.333 27 Y C 0.738 176.687 175.900 0.082 0.000 1.186 27 Y CA -0.137 58.013 58.100 0.084 0.000 1.381 27 Y CB 0.464 38.977 38.460 0.088 0.000 1.273 27 Y HN 0.100 nan 8.280 nan 0.000 0.546 28 N N 2.038 120.855 118.700 0.196 0.000 2.771 28 N HA -0.220 4.519 4.740 -0.000 0.000 0.249 28 N C 0.507 176.073 175.510 0.093 0.000 1.069 28 N CA 0.213 53.343 53.050 0.134 0.000 0.688 28 N CB -0.850 37.725 38.487 0.148 0.000 0.928 28 N HN 0.629 nan 8.380 nan 0.000 0.551 29 L N 1.051 122.312 121.223 0.063 0.000 2.265 29 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 29 L C 2.446 179.328 176.870 0.020 0.000 1.117 29 L CA 1.823 56.684 54.840 0.034 0.000 0.782 29 L CB -0.058 42.011 42.059 0.017 0.000 0.914 29 L HN 0.344 nan 8.230 nan 0.000 0.441 30 Q N -1.502 118.316 119.800 0.030 0.000 2.167 30 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 30 Q C 2.127 178.140 176.000 0.022 0.000 0.970 30 Q CA 1.459 57.275 55.803 0.022 0.000 0.855 30 Q CB -0.293 28.462 28.738 0.028 0.000 0.911 30 Q HN 0.593 nan 8.270 nan 0.000 0.438 31 A N 0.542 123.384 122.820 0.037 0.000 1.997 31 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 31 A C 1.989 179.595 177.584 0.037 0.000 1.178 31 A CA 0.099 52.160 52.037 0.040 0.000 0.698 31 A CB -0.121 18.917 19.000 0.063 0.000 0.842 31 A HN 0.204 nan 8.150 nan 0.000 0.458 32 I N -0.101 120.491 120.570 0.038 0.000 2.252 32 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 32 I C 2.433 178.516 176.117 -0.057 0.000 1.102 32 I CA 1.322 62.631 61.300 0.015 0.000 1.385 32 I CB -0.347 37.666 38.000 0.021 0.000 1.064 32 I HN 0.428 nan 8.210 nan 0.000 0.414 33 E N 0.761 120.920 120.200 -0.068 0.000 2.038 33 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 33 E C -0.478 176.086 176.600 -0.059 0.000 1.000 33 E CA 1.463 57.811 56.400 -0.086 0.000 0.803 33 E CB -1.164 28.501 29.700 -0.057 0.000 0.750 33 E HN 0.427 nan 8.360 nan 0.000 0.448 34 P HA -0.168 nan 4.420 nan 0.000 0.215 34 P C 1.331 178.595 177.300 -0.060 0.000 1.153 34 P CA 0.906 63.976 63.100 -0.049 0.000 0.853 34 P CB 0.067 31.740 31.700 -0.046 0.000 0.788 35 L N -0.859 120.342 121.223 -0.037 0.000 1.994 35 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 35 L C 2.432 179.315 176.870 0.022 0.000 1.071 35 L CA 1.795 56.627 54.840 -0.014 0.000 0.745 35 L CB -1.585 40.549 42.059 0.125 0.000 0.892 35 L HN -0.137 nan 8.230 nan 0.000 0.431 36 V N -0.865 119.054 119.914 0.009 0.000 2.295 36 V HA -0.301 3.818 4.120 -0.000 0.000 0.246 36 V C 2.591 178.682 176.094 -0.004 0.000 1.049 36 V CA 1.577 63.879 62.300 0.004 0.000 1.024 36 V CB -0.544 31.225 31.823 -0.090 0.000 0.648 36 V HN 0.321 nan 8.190 nan 0.000 0.447 37 K N 0.937 121.319 120.400 -0.029 0.000 2.001 37 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 37 K C 2.163 178.748 176.600 -0.026 0.000 1.050 37 K CA 1.868 58.140 56.287 -0.026 0.000 0.934 37 K CB -1.355 31.123 32.500 -0.035 0.000 0.718 37 K HN 0.474 nan 8.250 nan 0.000 0.443 38 G N -0.188 108.580 108.800 -0.052 0.000 2.469 38 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 38 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 38 G C 1.584 176.458 174.900 -0.044 0.000 1.136 38 G CA 1.279 46.334 45.100 -0.075 0.000 0.759 38 G HN 0.429 nan 8.290 nan 0.000 0.562 39 A N 0.068 122.881 122.820 -0.011 0.000 1.858 39 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 39 A C 2.638 180.246 177.584 0.040 0.000 1.190 39 A CA 1.932 53.992 52.037 0.040 0.000 0.617 39 A CB -0.752 18.316 19.000 0.113 0.000 0.827 39 A HN 0.261 nan 8.150 nan 0.000 0.443 40 V N -0.186 119.749 119.914 0.035 0.000 2.237 40 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 40 V C 2.519 178.634 176.094 0.035 0.000 1.046 40 V CA 2.503 64.825 62.300 0.036 0.000 1.007 40 V CB -0.939 30.901 31.823 0.029 0.000 0.638 40 V HN 0.653 nan 8.190 nan 0.000 0.445 41 E N 0.273 120.485 120.200 0.020 0.000 2.048 41 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 41 E C 2.297 178.919 176.600 0.035 0.000 1.021 41 E CA 2.449 58.860 56.400 0.017 0.000 0.825 41 E CB -0.575 29.125 29.700 -0.001 0.000 0.756 41 E HN 0.622 nan 8.360 nan 0.000 0.454 42 T N 0.213 114.793 114.554 0.042 0.000 2.720 42 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 42 T C 1.865 176.672 174.700 0.178 0.000 1.037 42 T CA 1.712 63.865 62.100 0.088 0.000 1.144 42 T CB -0.211 68.706 68.868 0.081 0.000 0.864 42 T HN 0.177 nan 8.240 nan 0.000 0.444 43 M N 0.227 119.910 119.600 0.138 0.000 2.086 43 M HA -0.042 4.438 4.480 -0.000 0.000 0.261 43 M C 2.203 178.591 176.300 0.146 0.000 1.067 43 M CA 1.396 56.791 55.300 0.159 0.000 1.116 43 M CB -0.490 32.152 32.600 0.070 0.000 1.348 43 M HN 0.175 nan 8.290 nan 0.000 0.407 44 I N 0.667 121.289 120.570 0.087 0.000 2.072 44 I HA -0.256 3.914 4.170 -0.000 0.000 0.235 44 I C 2.069 178.214 176.117 0.047 0.000 1.058 44 I CA 1.938 63.274 61.300 0.060 0.000 1.320 44 I CB -1.484 36.540 38.000 0.040 0.000 1.047 44 I HN 0.378 nan 8.210 nan 0.000 0.397 45 E N 0.354 120.574 120.200 0.034 0.000 2.338 45 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 45 E C 1.729 178.313 176.600 -0.027 0.000 1.007 45 E CA 0.675 57.078 56.400 0.006 0.000 0.849 45 E CB 0.151 29.852 29.700 0.002 0.000 0.774 45 E HN 0.387 nan 8.360 nan 0.000 0.506 46 K N -0.528 119.850 120.400 -0.037 0.000 2.435 46 K HA 0.119 4.439 4.320 -0.000 0.000 0.199 46 K C 0.580 176.910 176.600 -0.449 0.000 1.153 46 K CA 0.534 56.684 56.287 -0.227 0.000 0.974 46 K CB 0.604 32.937 32.500 -0.277 0.000 0.997 46 K HN 0.176 nan 8.250 nan 0.000 0.547 47 H N 0.529 119.605 119.070 0.011 0.000 2.785 47 H HA 0.160 4.716 4.556 -0.000 0.000 0.268 47 H C -0.829 174.508 175.328 0.014 0.000 1.153 47 H CA -0.393 55.663 56.048 0.014 0.000 1.111 47 H CB 0.562 30.335 29.762 0.019 0.000 1.633 47 H HN -0.001 nan 8.280 nan 0.000 0.576 48 D N 0.220 120.665 120.400 0.075 0.000 2.772 48 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 48 D C -0.448 175.891 176.300 0.065 0.000 1.143 48 D CA 0.423 54.455 54.000 0.053 0.000 0.700 48 D CB -1.666 39.154 40.800 0.035 0.000 1.076 48 D HN 0.184 nan 8.370 nan 0.000 0.430 49 V N 0.176 120.139 119.914 0.082 0.000 2.649 49 V HA 0.083 4.203 4.120 -0.000 0.000 0.292 49 V C 1.121 177.246 176.094 0.052 0.000 1.055 49 V CA -0.186 62.154 62.300 0.068 0.000 1.023 49 V CB 1.415 33.281 31.823 0.071 0.000 0.992 49 V HN -0.014 nan 8.190 nan 0.000 0.480 50 K N 3.734 124.160 120.400 0.044 0.000 2.258 50 K HA 0.284 4.604 4.320 -0.000 0.000 0.284 50 K C 1.002 177.625 176.600 0.040 0.000 1.051 50 K CA -0.339 55.971 56.287 0.037 0.000 0.923 50 K CB 1.152 33.670 32.500 0.031 0.000 1.046 50 K HN 0.569 nan 8.250 nan 0.000 0.474 51 L N 2.858 124.102 121.223 0.035 0.000 2.089 51 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 51 L C 1.278 178.171 176.870 0.039 0.000 1.079 51 L CA 1.815 56.677 54.840 0.036 0.000 0.758 51 L CB 0.023 42.099 42.059 0.029 0.000 0.891 51 L HN 0.684 nan 8.230 nan 0.000 0.433 52 E N -0.602 119.619 120.200 0.035 0.000 2.268 52 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 52 E C 1.100 177.727 176.600 0.045 0.000 0.995 52 E CA 1.008 57.429 56.400 0.035 0.000 0.836 52 E CB -0.305 29.410 29.700 0.026 0.000 0.763 52 E HN 0.591 nan 8.360 nan 0.000 0.491 53 N N 0.332 119.061 118.700 0.049 0.000 2.322 53 N HA 0.177 4.917 4.740 -0.000 0.000 0.216 53 N C -0.692 174.872 175.510 0.091 0.000 1.144 53 N CA -0.053 53.035 53.050 0.063 0.000 0.830 53 N CB 0.368 38.887 38.487 0.053 0.000 1.034 53 N HN 0.076 nan 8.380 nan 0.000 0.484 54 I N 0.782 121.403 120.570 0.085 0.000 2.448 54 I HA 0.198 4.368 4.170 -0.000 0.000 0.281 54 I C -1.061 175.109 176.117 0.088 0.000 1.027 54 I CA -0.813 60.538 61.300 0.086 0.000 1.111 54 I CB 1.376 39.412 38.000 0.061 0.000 1.236 54 I HN -0.122 nan 8.210 nan 0.000 0.452 55 D N 7.301 127.768 120.400 0.111 0.000 2.210 55 D HA 0.527 5.167 4.640 -0.000 0.000 0.249 55 D C -0.174 176.145 176.300 0.032 0.000 1.062 55 D CA 0.095 54.151 54.000 0.094 0.000 0.891 55 D CB 2.184 43.089 40.800 0.176 0.000 1.186 55 D HN 0.303 nan 8.370 nan 0.000 0.432 56 I N 2.614 123.209 120.570 0.042 0.000 2.466 56 I HA 0.126 4.296 4.170 -0.000 0.000 0.279 56 I C 0.168 176.299 176.117 0.023 0.000 1.033 56 I CA -0.697 60.633 61.300 0.050 0.000 1.123 56 I CB 1.013 39.071 38.000 0.096 0.000 1.237 56 I HN 0.060 nan 8.210 nan 0.000 0.460 57 E N 4.139 124.318 120.200 -0.036 0.000 2.267 57 E HA 0.671 5.021 4.350 -0.000 0.000 0.258 57 E C -0.330 176.131 176.600 -0.232 0.000 1.074 57 E CA -0.548 55.800 56.400 -0.087 0.000 0.915 57 E CB 2.116 31.767 29.700 -0.081 0.000 1.186 57 E HN 0.531 nan 8.360 nan 0.000 0.439 58 S N -1.220 114.323 115.700 -0.261 0.000 2.570 58 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 58 S C -0.667 173.809 174.600 -0.206 0.000 1.149 58 S CA -0.680 57.256 58.200 -0.440 0.000 0.837 58 S CB 1.205 64.077 63.200 -0.546 0.000 1.124 58 S HN 0.468 nan 8.310 nan 0.000 0.465 59 V N -1.573 118.245 119.914 -0.159 0.000 3.130 59 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 59 V C -2.537 173.567 176.094 0.017 0.000 1.158 59 V CA -2.343 59.932 62.300 -0.043 0.000 1.029 59 V CB 0.836 32.650 31.823 -0.015 0.000 1.057 59 V HN 0.625 nan 8.190 nan 0.000 0.436 60 P HA 0.117 nan 4.420 nan 0.000 0.213 60 P C 0.623 178.110 177.300 0.311 0.000 1.170 60 P CA 2.206 65.384 63.100 0.130 0.000 0.902 60 P CB -0.002 31.800 31.700 0.171 0.000 0.789 61 G N -3.104 105.910 108.800 0.357 0.000 2.766 61 G HA2 0.328 4.288 3.960 -0.000 0.000 0.288 61 G HA3 0.328 4.288 3.960 -0.000 0.000 0.288 61 G C 0.579 175.616 174.900 0.230 0.000 1.408 61 G CA -0.110 45.234 45.100 0.407 0.000 0.852 61 G HN -0.174 nan 8.290 nan 0.000 0.487 62 S N -0.612 115.197 115.700 0.182 0.000 2.402 62 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 62 S C 1.589 176.253 174.600 0.107 0.000 1.030 62 S CA 1.509 59.776 58.200 0.111 0.000 1.003 62 S CB -0.293 62.956 63.200 0.082 0.000 0.813 62 S HN 0.586 nan 8.310 nan 0.000 0.477 63 W N 2.331 123.634 121.300 0.005 0.000 2.342 63 W HA -0.150 4.510 4.660 0.000 0.000 0.297 63 W C 0.950 177.471 176.519 0.004 0.000 1.213 63 W CA 1.419 58.762 57.345 -0.003 0.000 1.251 63 W CB -0.165 29.303 29.460 0.012 0.000 1.136 63 W HN 0.300 nan 8.180 nan 0.000 0.526 64 E N 0.518 120.747 120.200 0.047 0.000 2.502 64 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 64 E C 1.819 178.355 176.600 -0.106 0.000 1.062 64 E CA 0.183 56.555 56.400 -0.046 0.000 0.867 64 E CB -0.517 29.228 29.700 0.075 0.000 0.888 64 E HN 0.065 nan 8.360 nan 0.000 0.510 65 L N 0.947 122.105 121.223 -0.108 0.000 1.990 65 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 65 L C -0.780 175.999 176.870 -0.151 0.000 1.072 65 L CA 2.029 56.802 54.840 -0.111 0.000 0.755 65 L CB -1.465 40.535 42.059 -0.098 0.000 0.889 65 L HN 0.129 nan 8.230 nan 0.000 0.432 66 P HA -0.190 nan 4.420 nan 0.000 0.215 66 P C 1.639 178.842 177.300 -0.163 0.000 1.157 66 P CA 1.428 64.409 63.100 -0.198 0.000 0.868 66 P CB -0.043 31.501 31.700 -0.260 0.000 0.788 67 Q N -1.132 118.561 119.800 -0.178 0.000 2.123 67 Q HA -0.050 4.290 4.340 -0.000 0.000 0.199 67 Q C 2.413 178.365 176.000 -0.080 0.000 0.966 67 Q CA 1.543 57.277 55.803 -0.116 0.000 0.845 67 Q CB -1.013 27.664 28.738 -0.103 0.000 0.907 67 Q HN 0.275 nan 8.270 nan 0.000 0.439 68 G N 1.522 110.273 108.800 -0.082 0.000 2.440 68 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 68 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 68 G C 1.462 176.320 174.900 -0.070 0.000 1.154 68 G CA 0.663 45.724 45.100 -0.065 0.000 0.767 68 G HN 0.213 nan 8.290 nan 0.000 0.552 69 I N -0.012 120.504 120.570 -0.089 0.000 2.202 69 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 69 I C 2.830 178.910 176.117 -0.061 0.000 1.091 69 I CA 1.163 62.407 61.300 -0.093 0.000 1.368 69 I CB -0.289 37.645 38.000 -0.110 0.000 1.058 69 I HN 0.121 nan 8.210 nan 0.000 0.410 70 R N 1.301 121.765 120.500 -0.060 0.000 2.105 70 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 70 R C 2.331 178.622 176.300 -0.015 0.000 1.135 70 R CA 1.724 57.801 56.100 -0.038 0.000 0.967 70 R CB -0.230 30.041 30.300 -0.049 0.000 0.861 70 R HN 0.376 nan 8.270 nan 0.000 0.442 71 A N 0.102 122.912 122.820 -0.017 0.000 1.858 71 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 71 A C 2.225 179.824 177.584 0.025 0.000 1.190 71 A CA 1.889 53.926 52.037 0.001 0.000 0.617 71 A CB -0.650 18.347 19.000 -0.004 0.000 0.827 71 A HN 0.434 nan 8.150 nan 0.000 0.443 72 S N 0.058 115.775 115.700 0.029 0.000 2.368 72 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 72 S C 1.764 176.473 174.600 0.182 0.000 1.030 72 S CA 1.374 59.630 58.200 0.093 0.000 0.999 72 S CB -0.385 62.836 63.200 0.036 0.000 0.844 72 S HN 0.455 nan 8.310 nan 0.000 0.459 73 I N 1.901 122.545 120.570 0.124 0.000 2.335 73 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 73 I C 2.530 178.703 176.117 0.093 0.000 1.129 73 I CA 1.015 62.406 61.300 0.152 0.000 1.402 73 I CB -1.668 36.374 38.000 0.070 0.000 1.069 73 I HN 0.238 nan 8.210 nan 0.000 0.424 74 A N 0.633 123.487 122.820 0.057 0.000 1.930 74 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 74 A C 2.407 180.005 177.584 0.024 0.000 1.176 74 A CA 0.669 52.724 52.037 0.029 0.000 0.632 74 A CB -0.167 18.844 19.000 0.017 0.000 0.819 74 A HN 0.234 nan 8.150 nan 0.000 0.445 75 R N 0.550 121.074 120.500 0.040 0.000 2.082 75 R HA 0.024 4.364 4.340 -0.000 0.000 0.218 75 R C 0.156 176.447 176.300 -0.014 0.000 1.171 75 R CA 0.841 56.955 56.100 0.022 0.000 0.914 75 R CB -1.077 29.249 30.300 0.044 0.000 0.806 75 R HN 0.502 nan 8.270 nan 0.000 0.453 76 N N 0.556 119.236 118.700 -0.034 0.000 2.476 76 N HA 0.145 4.885 4.740 -0.000 0.000 0.287 76 N C -0.388 174.932 175.510 -0.317 0.000 1.262 76 N CA -0.016 52.904 53.050 -0.218 0.000 0.980 76 N CB 0.460 38.718 38.487 -0.381 0.000 1.163 76 N HN 0.016 nan 8.380 nan 0.000 0.592 77 T N 0.716 114.983 114.554 -0.478 0.000 2.797 77 T HA 0.531 4.881 4.350 -0.000 0.000 0.279 77 T C -1.000 173.385 174.700 -0.525 0.000 0.991 77 T CA -0.267 61.629 62.100 -0.341 0.000 0.979 77 T CB 0.182 68.945 68.868 -0.175 0.000 0.943 77 T HN 0.234 nan 8.240 nan 0.000 0.444 78 Y N 0.321 120.616 120.300 -0.008 0.000 2.576 78 Y HA 0.388 4.938 4.550 -0.000 0.000 0.346 78 Y C 1.107 177.001 175.900 -0.009 0.000 1.018 78 Y CA -1.184 56.912 58.100 -0.007 0.000 1.050 78 Y CB 1.493 39.948 38.460 -0.009 0.000 1.280 78 Y HN 0.571 nan 8.280 nan 0.000 0.474 79 D N 0.627 121.124 120.400 0.162 0.000 2.327 79 D HA 0.324 4.964 4.640 -0.000 0.000 0.205 79 D C 0.018 176.358 176.300 0.066 0.000 0.989 79 D CA 0.740 54.789 54.000 0.083 0.000 0.873 79 D CB 0.742 41.576 40.800 0.056 0.000 0.955 79 D HN 0.474 nan 8.370 nan 0.000 0.515 80 A N 0.462 123.328 122.820 0.076 0.000 2.608 80 A HA 0.524 4.844 4.320 -0.000 0.000 0.292 80 A C -1.603 175.968 177.584 -0.021 0.000 1.066 80 A CA -0.617 51.432 52.037 0.020 0.000 0.676 80 A CB 2.061 21.065 19.000 0.006 0.000 1.277 80 A HN -0.034 nan 8.150 nan 0.000 0.413 81 V N 1.440 121.316 119.914 -0.064 0.000 2.925 81 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 81 V C -1.589 174.443 176.094 -0.104 0.000 1.104 81 V CA -0.774 61.451 62.300 -0.125 0.000 0.954 81 V CB 1.756 33.475 31.823 -0.173 0.000 1.022 81 V HN 0.821 nan 8.190 nan 0.000 0.427 82 I N 5.214 125.722 120.570 -0.103 0.000 2.436 82 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 82 I C 0.607 176.652 176.117 -0.119 0.000 1.010 82 I CA -0.587 60.653 61.300 -0.100 0.000 1.098 82 I CB 1.879 39.865 38.000 -0.022 0.000 1.266 82 I HN 0.810 nan 8.210 nan 0.000 0.434 83 G N 7.500 116.194 108.800 -0.178 0.000 2.347 83 G HA2 0.704 4.664 3.960 -0.000 0.000 0.314 83 G HA3 0.704 4.664 3.960 -0.000 0.000 0.314 83 G C -0.632 174.150 174.900 -0.197 0.000 1.126 83 G CA -0.319 44.685 45.100 -0.159 0.000 0.929 83 G HN 0.488 nan 8.290 nan 0.000 0.441 84 I N 1.869 122.393 120.570 -0.078 0.000 2.433 84 I HA 0.758 4.928 4.170 -0.000 0.000 0.292 84 I C 0.481 176.626 176.117 0.047 0.000 1.001 84 I CA -0.612 60.665 61.300 -0.038 0.000 1.119 84 I CB 2.410 40.474 38.000 0.107 0.000 1.289 84 I HN 0.655 nan 8.210 nan 0.000 0.438 85 G N 3.941 112.765 108.800 0.039 0.000 2.547 85 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 85 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 85 G C -2.018 172.942 174.900 0.099 0.000 1.471 85 G CA -0.538 44.617 45.100 0.092 0.000 0.798 85 G HN 0.543 nan 8.290 nan 0.000 0.504 86 V N 0.112 120.105 119.914 0.131 0.000 2.577 86 V HA 0.854 4.974 4.120 -0.000 0.000 0.303 86 V C -1.152 175.032 176.094 0.150 0.000 1.042 86 V CA -0.878 61.504 62.300 0.136 0.000 0.872 86 V CB 1.217 33.123 31.823 0.139 0.000 0.998 86 V HN 0.738 nan 8.190 nan 0.000 0.423 87 L N 6.832 128.162 121.223 0.178 0.000 2.322 87 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 87 L C -0.510 176.582 176.870 0.369 0.000 1.014 87 L CA -0.518 54.477 54.840 0.259 0.000 0.815 87 L CB 1.916 44.095 42.059 0.200 0.000 1.247 87 L HN 0.579 nan 8.230 nan 0.000 0.421 88 I N 3.435 124.159 120.570 0.257 0.000 2.433 88 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 88 I C 0.086 176.079 176.117 -0.208 0.000 1.001 88 I CA -1.051 60.257 61.300 0.014 0.000 1.119 88 I CB 1.754 39.759 38.000 0.009 0.000 1.289 88 I HN 0.448 nan 8.210 nan 0.000 0.438 89 K N 3.995 123.896 120.400 -0.832 0.000 2.511 89 K HA 0.153 4.473 4.320 -0.000 0.000 0.280 89 K C 0.075 176.509 176.600 -0.278 0.000 1.008 89 K CA 0.305 56.060 56.287 -0.886 0.000 1.050 89 K CB 0.682 32.666 32.500 -0.860 0.000 0.889 89 K HN 0.901 nan 8.250 nan 0.000 0.484 90 G N 1.345 110.085 108.800 -0.100 0.000 3.119 90 G HA2 0.206 4.166 3.960 -0.000 0.000 0.206 90 G HA3 0.206 4.166 3.960 -0.000 0.000 0.206 90 G C 0.529 175.416 174.900 -0.022 0.000 1.313 90 G CA -0.378 44.703 45.100 -0.031 0.000 1.010 90 G HN 0.518 nan 8.290 nan 0.000 0.578 91 S N -0.705 114.992 115.700 -0.005 0.000 2.436 91 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 91 S C 1.582 176.192 174.600 0.016 0.000 1.014 91 S CA 1.260 59.458 58.200 -0.003 0.000 0.950 91 S CB -0.250 62.947 63.200 -0.005 0.000 0.784 91 S HN 0.951 nan 8.310 nan 0.000 0.504 92 T N -0.837 113.742 114.554 0.041 0.000 2.888 92 T HA 0.388 4.738 4.350 -0.000 0.000 0.283 92 T C 0.926 175.680 174.700 0.090 0.000 1.013 92 T CA -0.688 61.452 62.100 0.066 0.000 0.938 92 T CB 0.405 69.320 68.868 0.078 0.000 1.298 92 T HN -0.132 nan 8.240 nan 0.000 0.580 93 M N -0.034 119.629 119.600 0.104 0.000 2.561 93 M HA 0.096 4.576 4.480 -0.000 0.000 0.238 93 M C 1.745 178.072 176.300 0.045 0.000 1.131 93 M CA 0.609 55.928 55.300 0.031 0.000 1.046 93 M CB -1.723 30.915 32.600 0.063 0.000 1.532 93 M HN 0.917 nan 8.290 nan 0.000 0.497 94 H N 0.870 119.985 119.070 0.075 0.000 2.292 94 H HA -0.282 4.274 4.556 -0.000 0.000 0.292 94 H C 1.747 177.111 175.328 0.060 0.000 1.100 94 H CA 2.881 58.979 56.048 0.084 0.000 1.238 94 H CB -0.425 29.369 29.762 0.053 0.000 1.355 94 H HN 0.312 nan 8.280 nan 0.000 0.484 95 F N 1.440 121.368 119.950 -0.038 0.000 2.063 95 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 95 F C 2.211 177.908 175.800 -0.173 0.000 1.109 95 F CA 2.322 60.263 58.000 -0.099 0.000 1.212 95 F CB -0.474 38.504 39.000 -0.037 0.000 0.973 95 F HN 0.284 nan 8.300 nan 0.000 0.480 96 E N -0.583 119.470 120.200 -0.244 0.000 2.058 96 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 96 E C 2.019 178.346 176.600 -0.455 0.000 0.997 96 E CA 2.175 58.309 56.400 -0.443 0.000 0.801 96 E CB -0.688 28.740 29.700 -0.453 0.000 0.746 96 E HN 0.574 nan 8.360 nan 0.000 0.450 97 Y N -0.057 120.150 120.300 -0.156 0.000 2.263 97 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 97 Y C 2.048 177.857 175.900 -0.153 0.000 1.130 97 Y CA 0.383 58.403 58.100 -0.133 0.000 1.179 97 Y CB -0.322 38.080 38.460 -0.096 0.000 0.998 97 Y HN 0.059 nan 8.280 nan 0.000 0.532 98 I N -0.882 119.604 120.570 -0.140 0.000 2.252 98 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 98 I C 2.297 178.349 176.117 -0.108 0.000 1.102 98 I CA 1.124 62.365 61.300 -0.099 0.000 1.385 98 I CB -1.609 36.206 38.000 -0.308 0.000 1.064 98 I HN 0.092 nan 8.210 nan 0.000 0.414 99 S N 0.415 115.935 115.700 -0.301 0.000 2.359 99 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 99 S C 1.980 176.477 174.600 -0.172 0.000 1.035 99 S CA 1.726 59.732 58.200 -0.324 0.000 1.018 99 S CB -0.286 62.539 63.200 -0.624 0.000 0.876 99 S HN 0.522 nan 8.310 nan 0.000 0.448 100 E N 0.982 121.100 120.200 -0.136 0.000 2.077 100 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 100 E C 2.126 178.728 176.600 0.003 0.000 0.989 100 E CA 1.033 57.405 56.400 -0.047 0.000 0.800 100 E CB -0.248 29.443 29.700 -0.015 0.000 0.746 100 E HN 0.472 nan 8.360 nan 0.000 0.452 101 A N 0.440 123.274 122.820 0.024 0.000 1.898 101 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 101 A C 2.390 179.962 177.584 -0.021 0.000 1.181 101 A CA 1.334 53.393 52.037 0.036 0.000 0.620 101 A CB -0.567 18.537 19.000 0.173 0.000 0.819 101 A HN 0.225 nan 8.150 nan 0.000 0.442 102 V N -0.355 119.531 119.914 -0.047 0.000 2.358 102 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 102 V C 2.575 178.616 176.094 -0.089 0.000 1.047 102 V CA 1.918 64.150 62.300 -0.114 0.000 1.035 102 V CB -0.713 31.056 31.823 -0.090 0.000 0.658 102 V HN 0.363 nan 8.190 nan 0.000 0.452 103 V N 0.077 119.954 119.914 -0.061 0.000 2.343 103 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 103 V C 2.501 178.574 176.094 -0.034 0.000 1.051 103 V CA 2.386 64.650 62.300 -0.060 0.000 1.036 103 V CB -0.960 30.832 31.823 -0.052 0.000 0.654 103 V HN 0.701 nan 8.190 nan 0.000 0.451 104 H N 0.805 119.824 119.070 -0.085 0.000 2.387 104 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 104 H C 2.244 177.518 175.328 -0.090 0.000 1.090 104 H CA 1.933 57.938 56.048 -0.072 0.000 1.332 104 H CB -0.273 29.458 29.762 -0.052 0.000 1.386 104 H HN 0.416 nan 8.280 nan 0.000 0.516 105 G N 0.890 109.714 108.800 0.040 0.000 2.408 105 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 105 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 105 G C 2.093 176.917 174.900 -0.128 0.000 1.150 105 G CA 0.513 45.583 45.100 -0.049 0.000 0.776 105 G HN 0.374 nan 8.290 nan 0.000 0.542 106 L N -0.414 120.728 121.223 -0.135 0.000 2.093 106 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 106 L C 2.786 179.571 176.870 -0.141 0.000 1.085 106 L CA 1.225 55.982 54.840 -0.139 0.000 0.755 106 L CB -0.316 41.657 42.059 -0.143 0.000 0.904 106 L HN 0.275 nan 8.230 nan 0.000 0.435 107 M N 0.114 119.617 119.600 -0.161 0.000 2.117 107 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 107 M C 2.357 178.548 176.300 -0.182 0.000 1.065 107 M CA 1.755 56.953 55.300 -0.171 0.000 1.114 107 M CB -0.457 32.019 32.600 -0.207 0.000 1.361 107 M HN 0.018 nan 8.290 nan 0.000 0.408 108 R N -0.612 119.752 120.500 -0.227 0.000 2.073 108 R HA -0.108 4.231 4.340 -0.000 0.000 0.234 108 R C 1.865 178.098 176.300 -0.111 0.000 1.134 108 R CA 1.992 57.985 56.100 -0.180 0.000 0.952 108 R CB -0.593 29.609 30.300 -0.163 0.000 0.850 108 R HN 0.361 nan 8.270 nan 0.000 0.433 109 V N 0.765 120.616 119.914 -0.105 0.000 2.332 109 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 109 V C 2.430 178.482 176.094 -0.071 0.000 1.055 109 V CA 2.134 64.385 62.300 -0.082 0.000 1.038 109 V CB -0.971 30.798 31.823 -0.090 0.000 0.651 109 V HN 0.705 nan 8.190 nan 0.000 0.450 110 G N -0.460 108.291 108.800 -0.081 0.000 2.421 110 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 110 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 110 G C 1.564 176.431 174.900 -0.056 0.000 1.171 110 G CA 0.899 45.959 45.100 -0.067 0.000 0.775 110 G HN 0.469 nan 8.290 nan 0.000 0.543 111 L N 0.322 121.505 121.223 -0.066 0.000 2.141 111 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 111 L C 2.414 179.258 176.870 -0.044 0.000 1.094 111 L CA 0.894 55.701 54.840 -0.055 0.000 0.763 111 L CB -0.298 41.720 42.059 -0.068 0.000 0.908 111 L HN 0.096 nan 8.230 nan 0.000 0.437 112 D N -0.490 119.883 120.400 -0.046 0.000 2.123 112 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 112 D C 2.402 178.687 176.300 -0.025 0.000 0.976 112 D CA 1.706 55.686 54.000 -0.034 0.000 0.831 112 D CB -0.001 40.778 40.800 -0.035 0.000 0.974 112 D HN 0.293 nan 8.370 nan 0.000 0.469 113 S N -1.204 114.481 115.700 -0.025 0.000 2.446 113 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 113 S C 1.877 176.471 174.600 -0.010 0.000 1.016 113 S CA 1.043 59.235 58.200 -0.014 0.000 0.943 113 S CB 0.385 63.579 63.200 -0.010 0.000 0.786 113 S HN 0.316 nan 8.310 nan 0.000 0.508 114 G N 0.310 109.101 108.800 -0.016 0.000 2.176 114 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 114 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 114 G C 0.028 174.925 174.900 -0.006 0.000 0.979 114 G CA 0.084 45.177 45.100 -0.012 0.000 0.641 114 G HN 0.789 nan 8.290 nan 0.000 0.530 115 V N 1.847 121.758 119.914 -0.005 0.000 2.432 115 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 115 V C -1.694 174.392 176.094 -0.013 0.000 1.043 115 V CA -1.663 60.639 62.300 0.004 0.000 0.925 115 V CB 1.525 33.361 31.823 0.022 0.000 0.985 115 V HN 0.089 nan 8.190 nan 0.000 0.466 116 P HA 0.149 nan 4.420 nan 0.000 0.267 116 P C -0.756 176.520 177.300 -0.041 0.000 1.209 116 P CA 0.138 63.222 63.100 -0.025 0.000 0.763 116 P CB 0.539 32.229 31.700 -0.015 0.000 0.816 117 V N 6.302 126.179 119.914 -0.060 0.000 2.378 117 V HA 0.239 4.359 4.120 -0.000 0.000 0.288 117 V C 0.274 176.307 176.094 -0.102 0.000 1.016 117 V CA -0.587 61.661 62.300 -0.086 0.000 0.840 117 V CB 1.218 32.981 31.823 -0.099 0.000 0.994 117 V HN 0.364 nan 8.190 nan 0.000 0.431 118 I N 5.294 125.795 120.570 -0.114 0.000 2.395 118 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 118 I C -0.056 175.898 176.117 -0.272 0.000 1.023 118 I CA -0.318 60.894 61.300 -0.146 0.000 1.350 118 I CB 1.365 39.311 38.000 -0.090 0.000 1.409 118 I HN 0.478 nan 8.210 nan 0.000 0.507 119 L N 7.030 128.065 121.223 -0.313 0.000 2.385 119 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 119 L C 0.852 177.213 176.870 -0.848 0.000 1.106 119 L CA 0.537 55.131 54.840 -0.411 0.000 0.856 119 L CB 0.270 42.175 42.059 -0.255 0.000 1.186 119 L HN 0.694 nan 8.230 nan 0.000 0.453 120 G N 6.289 114.495 108.800 -0.989 0.000 4.222 120 G HA2 0.220 4.180 3.960 -0.000 0.000 0.301 120 G HA3 0.220 4.180 3.960 -0.000 0.000 0.301 120 G C -0.269 174.112 174.900 -0.864 0.000 1.171 120 G CA -0.330 43.634 45.100 -1.893 0.000 0.937 120 G HN 0.497 nan 8.290 nan 0.000 0.557 121 L N 1.343 122.289 121.223 -0.462 0.000 2.275 121 L HA 0.543 4.883 4.340 -0.000 0.000 0.288 121 L C -0.541 176.311 176.870 -0.031 0.000 1.046 121 L CA -0.624 54.116 54.840 -0.166 0.000 0.805 121 L CB 1.477 43.454 42.059 -0.137 0.000 1.193 121 L HN -0.015 nan 8.230 nan 0.000 0.426 122 L N 4.108 125.370 121.223 0.066 0.000 2.282 122 L HA 0.398 4.738 4.340 -0.000 0.000 0.288 122 L C 0.132 177.077 176.870 0.126 0.000 1.033 122 L CA -0.490 54.418 54.840 0.113 0.000 0.807 122 L CB 1.775 43.918 42.059 0.140 0.000 1.209 122 L HN 0.579 nan 8.230 nan 0.000 0.423 123 T N 0.615 115.258 114.554 0.147 0.000 3.155 123 T HA 0.520 4.870 4.350 -0.000 0.000 0.384 123 T C -0.248 174.643 174.700 0.317 0.000 1.351 123 T CA -0.689 61.578 62.100 0.279 0.000 1.198 123 T CB 0.602 69.558 68.868 0.147 0.000 1.106 123 T HN 0.318 nan 8.240 nan 0.000 0.564 124 V N 1.571 121.623 119.914 0.230 0.000 3.096 124 V HA 0.581 4.701 4.120 -0.000 0.000 0.319 124 V C 0.799 176.805 176.094 -0.146 0.000 1.103 124 V CA -1.202 61.134 62.300 0.059 0.000 1.016 124 V CB 1.317 33.167 31.823 0.045 0.000 1.090 124 V HN 0.473 nan 8.190 nan 0.000 0.449 125 L N 1.568 122.706 121.223 -0.141 0.000 2.209 125 L HA 0.264 4.604 4.340 -0.000 0.000 0.207 125 L C 0.629 177.400 176.870 -0.165 0.000 1.094 125 L CA 1.375 56.086 54.840 -0.215 0.000 0.790 125 L CB -1.372 40.607 42.059 -0.134 0.000 0.932 125 L HN 1.121 nan 8.230 nan 0.000 0.447 126 N N -3.799 114.846 118.700 -0.092 0.000 2.825 126 N HA 0.075 4.815 4.740 -0.000 0.000 0.253 126 N C 0.403 175.902 175.510 -0.018 0.000 1.426 126 N CA -0.608 52.407 53.050 -0.058 0.000 0.851 126 N CB 0.718 39.174 38.487 -0.051 0.000 1.470 126 N HN -0.306 nan 8.380 nan 0.000 0.517 127 E N 0.231 120.430 120.200 -0.002 0.000 2.130 127 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 127 E C 0.626 177.245 176.600 0.032 0.000 0.998 127 E CA 1.639 58.053 56.400 0.023 0.000 0.806 127 E CB -0.071 29.644 29.700 0.024 0.000 0.738 127 E HN 0.687 nan 8.360 nan 0.000 0.459 128 E N 0.572 120.783 120.200 0.020 0.000 2.058 128 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 128 E C 2.180 178.814 176.600 0.057 0.000 0.997 128 E CA 1.245 57.663 56.400 0.030 0.000 0.801 128 E CB -0.263 29.436 29.700 -0.002 0.000 0.746 128 E HN 0.328 nan 8.360 nan 0.000 0.450 129 Q N -0.027 119.792 119.800 0.032 0.000 2.181 129 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 129 Q C 2.205 178.266 176.000 0.102 0.000 0.980 129 Q CA 1.336 57.174 55.803 0.058 0.000 0.862 129 Q CB -0.226 28.526 28.738 0.023 0.000 0.905 129 Q HN 0.327 nan 8.270 nan 0.000 0.429 130 A N 0.947 123.812 122.820 0.076 0.000 1.872 130 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 130 A C 2.088 179.718 177.584 0.076 0.000 1.187 130 A CA 0.843 52.924 52.037 0.073 0.000 0.614 130 A CB -0.617 18.427 19.000 0.073 0.000 0.826 130 A HN 0.257 nan 8.150 nan 0.000 0.442 131 L N -2.022 119.251 121.223 0.084 0.000 2.079 131 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 131 L C 2.595 179.524 176.870 0.099 0.000 1.081 131 L CA 1.755 56.640 54.840 0.076 0.000 0.752 131 L CB -0.670 41.434 42.059 0.074 0.000 0.896 131 L HN 0.562 nan 8.230 nan 0.000 0.433 132 Y N 1.141 121.447 120.300 0.010 0.000 2.165 132 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 132 Y C 2.520 178.444 175.900 0.040 0.000 1.155 132 Y CA 1.538 59.652 58.100 0.024 0.000 1.164 132 Y CB -0.113 38.364 38.460 0.028 0.000 0.978 132 Y HN 0.005 nan 8.280 nan 0.000 0.513 133 R N -0.591 119.946 120.500 0.062 0.000 2.313 133 R HA 0.187 4.527 4.340 -0.000 0.000 0.199 133 R C 1.542 177.817 176.300 -0.043 0.000 0.958 133 R CA 0.510 56.587 56.100 -0.039 0.000 1.047 133 R CB -0.013 30.124 30.300 -0.272 0.000 0.955 133 R HN 0.275 nan 8.270 nan 0.000 0.481 134 A N -0.098 122.685 122.820 -0.060 0.000 2.387 134 A HA 0.362 4.682 4.320 -0.000 0.000 0.234 134 A C 1.322 178.831 177.584 -0.125 0.000 1.253 134 A CA 0.461 52.445 52.037 -0.088 0.000 0.894 134 A CB 0.203 19.183 19.000 -0.033 0.000 0.963 134 A HN 0.357 nan 8.150 nan 0.000 0.508 135 G N -1.456 107.249 108.800 -0.159 0.000 2.213 135 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 135 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 135 G C 0.029 174.858 174.900 -0.119 0.000 0.991 135 G CA 0.262 45.259 45.100 -0.171 0.000 0.629 135 G HN 0.337 nan 8.290 nan 0.000 0.517 136 L N 0.789 121.970 121.223 -0.070 0.000 2.475 136 L HA 0.505 4.845 4.340 -0.000 0.000 0.253 136 L C 1.179 178.067 176.870 0.029 0.000 1.198 136 L CA 0.180 55.011 54.840 -0.014 0.000 0.814 136 L CB 0.147 42.215 42.059 0.015 0.000 1.134 136 L HN 0.290 nan 8.230 nan 0.000 0.478 137 N N 1.481 120.220 118.700 0.064 0.000 2.708 137 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 137 N C 0.926 176.541 175.510 0.173 0.000 1.017 137 N CA 1.099 54.222 53.050 0.121 0.000 0.742 137 N CB -1.308 37.280 38.487 0.169 0.000 0.943 137 N HN 1.040 nan 8.380 nan 0.000 0.539 138 G N -2.770 106.072 108.800 0.070 0.000 2.179 138 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 138 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 138 G C 0.526 175.369 174.900 -0.095 0.000 0.977 138 G CA 0.737 45.874 45.100 0.061 0.000 0.641 138 G HN 0.914 nan 8.290 nan 0.000 0.533 139 G N -1.039 107.509 108.800 -0.419 0.000 2.522 139 G HA2 0.571 4.531 3.960 -0.000 0.000 0.304 139 G HA3 0.571 4.531 3.960 -0.000 0.000 0.304 139 G C -0.418 174.234 174.900 -0.413 0.000 1.210 139 G CA -0.007 44.469 45.100 -1.040 0.000 0.960 139 G HN 0.883 nan 8.290 nan 0.000 0.497 140 H N 0.082 118.890 119.070 -0.436 0.000 2.489 140 H HA 0.323 4.879 4.556 -0.000 0.000 0.322 140 H C 0.104 175.289 175.328 -0.239 0.000 1.091 140 H CA -0.839 55.034 56.048 -0.291 0.000 1.291 140 H CB 0.945 30.525 29.762 -0.304 0.000 1.436 140 H HN 0.329 nan 8.280 nan 0.000 0.480 141 N N 3.273 121.547 118.700 -0.710 0.000 2.416 141 N HA -0.045 4.695 4.740 -0.000 0.000 0.265 141 N C -0.023 174.897 175.510 -0.983 0.000 1.195 141 N CA 0.237 52.920 53.050 -0.613 0.000 0.943 141 N CB 0.181 38.433 38.487 -0.392 0.000 1.115 141 N HN 0.700 nan 8.380 nan 0.000 0.481 142 H N 1.596 120.134 119.070 -0.886 0.000 2.547 142 H HA 0.114 4.670 4.556 -0.000 0.000 0.272 142 H C 1.766 176.166 175.328 -1.546 0.000 0.989 142 H CA 0.956 56.359 56.048 -1.074 0.000 1.214 142 H CB 0.179 29.398 29.762 -0.906 0.000 1.389 142 H HN 0.714 nan 8.280 nan 0.000 0.577 143 G N 0.277 108.472 108.800 -1.008 0.000 2.432 143 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 143 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 143 G C 1.419 176.111 174.900 -0.347 0.000 1.135 143 G CA 0.748 45.468 45.100 -0.633 0.000 0.767 143 G HN 0.471 nan 8.290 nan 0.000 0.550 144 N N 0.847 119.334 118.700 -0.355 0.000 2.084 144 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 144 N C 1.557 176.996 175.510 -0.117 0.000 1.030 144 N CA 1.159 54.106 53.050 -0.171 0.000 0.849 144 N CB -0.122 38.279 38.487 -0.143 0.000 1.012 144 N HN 0.164 nan 8.380 nan 0.000 0.423 145 D N 0.433 120.703 120.400 -0.216 0.000 2.117 145 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 145 D C 1.656 177.997 176.300 0.067 0.000 0.987 145 D CA 0.873 54.828 54.000 -0.075 0.000 0.829 145 D CB -0.304 40.439 40.800 -0.096 0.000 0.961 145 D HN 0.439 nan 8.370 nan 0.000 0.460 146 W N 1.444 122.750 121.300 0.009 0.000 2.402 146 W HA 0.070 4.730 4.660 -0.000 0.000 0.286 146 W C 2.512 179.012 176.519 -0.032 0.000 1.221 146 W CA 0.706 58.050 57.345 -0.003 0.000 1.257 146 W CB -1.461 28.002 29.460 0.005 0.000 1.120 146 W HN 0.009 nan 8.180 nan 0.000 0.551 147 G N 0.195 109.086 108.800 0.152 0.000 2.421 147 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 147 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 147 G C 1.718 176.572 174.900 -0.076 0.000 1.171 147 G CA 1.480 46.609 45.100 0.048 0.000 0.775 147 G HN 0.223 nan 8.290 nan 0.000 0.543 148 S N 1.054 116.702 115.700 -0.087 0.000 2.402 148 S HA 0.051 4.520 4.470 -0.000 0.000 0.229 148 S C 2.726 177.239 174.600 -0.145 0.000 1.021 148 S CA 1.057 59.106 58.200 -0.251 0.000 0.974 148 S CB -0.262 62.933 63.200 -0.009 0.000 0.800 148 S HN 0.577 nan 8.310 nan 0.000 0.484 149 A N 1.672 124.487 122.820 -0.009 0.000 1.898 149 A HA 0.177 4.496 4.320 -0.000 0.000 0.216 149 A C 2.353 179.931 177.584 -0.009 0.000 1.181 149 A CA 1.548 53.598 52.037 0.022 0.000 0.620 149 A CB -1.048 18.009 19.000 0.096 0.000 0.819 149 A HN 0.496 nan 8.150 nan 0.000 0.442 150 A N -0.403 122.411 122.820 -0.010 0.000 1.858 150 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 150 A C 2.238 179.794 177.584 -0.047 0.000 1.190 150 A CA 1.893 53.918 52.037 -0.020 0.000 0.617 150 A CB -1.094 17.902 19.000 -0.006 0.000 0.827 150 A HN 0.399 nan 8.150 nan 0.000 0.443 151 V N 0.075 119.922 119.914 -0.111 0.000 2.287 151 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 151 V C 2.573 178.626 176.094 -0.068 0.000 1.053 151 V CA 2.459 64.686 62.300 -0.122 0.000 1.027 151 V CB -0.759 30.879 31.823 -0.309 0.000 0.646 151 V HN 0.761 nan 8.190 nan 0.000 0.447 152 E N -0.585 119.571 120.200 -0.074 0.000 2.051 152 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 152 E C 2.286 178.883 176.600 -0.005 0.000 0.991 152 E CA 1.435 57.824 56.400 -0.019 0.000 0.799 152 E CB -0.061 29.635 29.700 -0.005 0.000 0.748 152 E HN 0.364 nan 8.360 nan 0.000 0.449 153 M N -0.099 119.496 119.600 -0.009 0.000 2.229 153 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 153 M C 2.330 178.631 176.300 0.000 0.000 1.063 153 M CA 1.302 56.600 55.300 -0.003 0.000 1.114 153 M CB -1.217 31.380 32.600 -0.006 0.000 1.387 153 M HN 0.221 nan 8.290 nan 0.000 0.420 154 G N 0.371 109.171 108.800 -0.000 0.000 2.421 154 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 154 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 154 G C 1.689 176.596 174.900 0.012 0.000 1.171 154 G CA 0.464 45.570 45.100 0.010 0.000 0.775 154 G HN 0.407 nan 8.290 nan 0.000 0.543 155 L N 0.020 121.250 121.223 0.012 0.000 2.027 155 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 155 L C 2.849 179.727 176.870 0.013 0.000 1.074 155 L CA 1.217 56.066 54.840 0.016 0.000 0.745 155 L CB -0.349 41.723 42.059 0.022 0.000 0.898 155 L HN 0.144 nan 8.230 nan 0.000 0.433 156 K N 0.302 120.708 120.400 0.011 0.000 2.360 156 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 156 K C 1.881 178.485 176.600 0.007 0.000 1.046 156 K CA 1.051 57.344 56.287 0.009 0.000 0.945 156 K CB -0.149 32.356 32.500 0.008 0.000 0.750 156 K HN 0.289 nan 8.250 nan 0.000 0.464 157 A N 0.542 123.366 122.820 0.007 0.000 2.208 157 A HA 0.078 4.398 4.320 -0.000 0.000 0.209 157 A C 0.545 178.132 177.584 0.006 0.000 1.161 157 A CA 0.452 52.492 52.037 0.006 0.000 0.782 157 A CB 0.071 19.076 19.000 0.007 0.000 0.816 157 A HN 0.006 nan 8.150 nan 0.000 0.477 158 L N 0.000 121.228 121.223 0.008 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.064 42.059 0.009 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502