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 1zof_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVVTKLAPDF KAPAVLGNNE VDEHFELSKN LGKNGVILFF WPKDFTFVCP DATA SEQUENCE TEIIAFDKRV KDFHEKGFNV IGVSIDSEQV HFAWKNTPVE KGGIGQVSFP DATA SEQUENCE MVADITKSIS RDYDVLFEEA IALRGAFLID KNMKVRHAVI NDLPLGRNAD DATA SEQUENCE EMLRMVDALL HFEEHGEVCP AGWRK 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 2.159 122.095 119.914 0.036 0.000 2.996 2 V HA 0.187 4.307 4.120 0.001 0.000 0.235 2 V C 0.293 176.422 176.094 0.059 0.000 1.205 2 V CA 0.326 62.634 62.300 0.014 0.000 1.225 2 V CB 1.153 33.004 31.823 0.046 0.000 0.995 2 V HN 0.694 nan 8.190 nan 0.000 0.484 3 V N 2.796 122.781 119.914 0.119 0.000 2.788 3 V HA 0.185 4.305 4.120 0.001 0.000 0.307 3 V C 1.484 177.630 176.094 0.086 0.000 1.069 3 V CA 1.755 64.134 62.300 0.132 0.000 1.173 3 V CB 0.191 32.103 31.823 0.148 0.000 0.925 3 V HN 0.967 nan 8.190 nan 0.000 0.492 4 T N 0.892 115.499 114.554 0.088 0.000 7.990 4 T HA -0.221 4.130 4.350 0.001 0.000 0.305 4 T C 0.228 174.955 174.700 0.045 0.000 2.080 4 T CA 1.277 63.417 62.100 0.066 0.000 3.423 4 T CB -1.475 67.425 68.868 0.053 0.000 1.630 4 T HN 0.651 nan 8.240 nan 0.000 0.911 5 K N 0.934 121.351 120.400 0.030 0.000 2.148 5 K HA 0.739 5.060 4.320 0.001 0.000 0.239 5 K C 0.523 177.120 176.600 -0.004 0.000 1.018 5 K CA -0.920 55.368 56.287 0.002 0.000 0.923 5 K CB 0.782 33.268 32.500 -0.024 0.000 1.117 5 K HN 0.254 nan 8.250 nan 0.000 0.477 6 L N 1.699 122.908 121.223 -0.024 0.000 2.453 6 L HA 0.028 4.369 4.340 0.001 0.000 0.272 6 L C 0.192 177.027 176.870 -0.059 0.000 1.182 6 L CA -0.328 54.495 54.840 -0.029 0.000 0.858 6 L CB 0.719 42.755 42.059 -0.038 0.000 1.120 6 L HN 0.745 nan 8.230 nan 0.000 0.474 7 A N 7.084 129.888 122.820 -0.027 0.000 2.444 7 A HA 0.356 4.677 4.320 0.001 0.000 0.273 7 A C -2.085 175.452 177.584 -0.078 0.000 1.136 7 A CA -1.233 50.789 52.037 -0.025 0.000 0.799 7 A CB -0.440 18.623 19.000 0.106 0.000 1.081 7 A HN 0.432 nan 8.150 nan 0.000 0.509 8 P HA 0.020 nan 4.420 nan 0.000 0.264 8 P C -0.464 176.850 177.300 0.023 0.000 1.193 8 P CA 0.066 63.066 63.100 -0.166 0.000 0.763 8 P CB 0.736 32.237 31.700 -0.331 0.000 0.810 9 D N 2.394 122.780 120.400 -0.023 0.000 2.411 9 D HA 0.483 5.124 4.640 0.001 0.000 0.251 9 D C -0.373 175.946 176.300 0.032 0.000 1.201 9 D CA 0.110 54.041 54.000 -0.114 0.000 0.996 9 D CB 0.403 41.120 40.800 -0.138 0.000 1.101 9 D HN 0.300 nan 8.370 nan 0.000 0.504 10 F N -1.664 118.321 119.950 0.057 0.000 2.703 10 F HA 0.439 4.967 4.527 0.001 0.000 0.308 10 F C -1.293 174.539 175.800 0.054 0.000 1.126 10 F CA -1.181 56.859 58.000 0.066 0.000 0.959 10 F CB 1.055 40.117 39.000 0.103 0.000 1.297 10 F HN 0.148 nan 8.300 nan 0.000 0.441 11 K N 2.149 122.785 120.400 0.394 0.000 2.664 11 K HA 0.843 5.164 4.320 0.001 0.000 0.234 11 K C -1.613 175.168 176.600 0.302 0.000 0.980 11 K CA -0.332 56.135 56.287 0.300 0.000 0.996 11 K CB 1.125 33.729 32.500 0.173 0.000 1.190 11 K HN 1.160 nan 8.250 nan 0.000 0.479 12 A N 3.598 126.624 122.820 0.344 0.000 2.486 12 A HA 0.797 5.118 4.320 0.001 0.000 0.289 12 A C -2.874 174.789 177.584 0.131 0.000 1.176 12 A CA -1.615 50.514 52.037 0.153 0.000 0.757 12 A CB 1.425 20.435 19.000 0.017 0.000 1.337 12 A HN 0.491 nan 8.150 nan 0.000 0.423 13 P HA 0.497 nan 4.420 nan 0.000 0.286 13 P C -0.833 176.448 177.300 -0.032 0.000 1.269 13 P CA 0.165 63.248 63.100 -0.028 0.000 0.787 13 P CB 1.532 33.177 31.700 -0.092 0.000 0.920 14 A N 3.587 126.394 122.820 -0.022 0.000 2.422 14 A HA 0.488 4.809 4.320 0.001 0.000 0.302 14 A C -0.638 176.908 177.584 -0.064 0.000 1.041 14 A CA -0.734 51.233 52.037 -0.116 0.000 0.708 14 A CB 1.411 20.137 19.000 -0.457 0.000 1.257 14 A HN 0.289 nan 8.150 nan 0.000 0.414 15 V N 4.508 124.432 119.914 0.017 0.000 2.405 15 V HA 0.151 4.272 4.120 0.001 0.000 0.264 15 V C 0.727 176.814 176.094 -0.011 0.000 1.048 15 V CA 0.055 62.397 62.300 0.070 0.000 0.966 15 V CB -0.268 31.673 31.823 0.196 0.000 1.015 15 V HN 0.772 nan 8.190 nan 0.000 0.477 16 L N 3.777 125.001 121.223 0.001 0.000 2.394 16 L HA 0.238 4.578 4.340 0.001 0.000 0.229 16 L C 2.030 178.883 176.870 -0.029 0.000 1.225 16 L CA 0.668 55.501 54.840 -0.012 0.000 0.829 16 L CB -0.234 41.852 42.059 0.045 0.000 1.195 16 L HN 0.672 nan 8.230 nan 0.000 0.548 17 G N 0.048 108.841 108.800 -0.013 0.000 2.404 17 G HA2 -0.245 3.716 3.960 0.001 0.000 0.215 17 G HA3 -0.245 3.716 3.960 0.001 0.000 0.215 17 G C 1.034 175.916 174.900 -0.029 0.000 1.174 17 G CA 0.777 45.850 45.100 -0.045 0.000 0.780 17 G HN 0.837 nan 8.290 nan 0.000 0.537 18 N N 0.252 118.961 118.700 0.016 0.000 2.567 18 N HA -0.005 4.736 4.740 0.001 0.000 0.195 18 N C 0.847 176.388 175.510 0.051 0.000 1.242 18 N CA 0.732 53.799 53.050 0.028 0.000 0.884 18 N CB -0.247 38.267 38.487 0.045 0.000 1.007 18 N HN 0.213 nan 8.380 nan 0.000 0.450 19 N N -0.946 117.789 118.700 0.057 0.000 2.900 19 N HA -0.224 4.517 4.740 0.001 0.000 0.240 19 N C -1.056 174.603 175.510 0.249 0.000 0.953 19 N CA 1.564 54.712 53.050 0.163 0.000 0.950 19 N CB -1.328 37.243 38.487 0.140 0.000 1.102 19 N HN 0.927 nan 8.380 nan 0.000 0.593 20 E N 0.154 120.436 120.200 0.136 0.000 2.283 20 E HA 0.409 4.760 4.350 0.001 0.000 0.278 20 E C 0.555 177.197 176.600 0.070 0.000 1.027 20 E CA -0.821 55.637 56.400 0.097 0.000 0.843 20 E CB 1.537 31.279 29.700 0.069 0.000 1.062 20 E HN 0.142 nan 8.360 nan 0.000 0.401 21 V N 0.553 120.481 119.914 0.024 0.000 2.530 21 V HA 0.219 4.340 4.120 0.001 0.000 0.282 21 V C -0.119 175.985 176.094 0.018 0.000 1.048 21 V CA -0.706 61.599 62.300 0.008 0.000 0.997 21 V CB 1.321 33.115 31.823 -0.049 0.000 0.987 21 V HN 0.787 nan 8.190 nan 0.000 0.477 22 D N 3.778 124.204 120.400 0.044 0.000 2.274 22 D HA 0.229 4.870 4.640 0.001 0.000 0.239 22 D C 0.786 177.104 176.300 0.029 0.000 1.104 22 D CA -0.298 53.754 54.000 0.087 0.000 0.840 22 D CB 1.953 42.877 40.800 0.207 0.000 1.100 22 D HN 0.701 nan 8.370 nan 0.000 0.477 23 E N 2.389 122.555 120.200 -0.057 0.000 2.107 23 E HA -0.125 4.225 4.350 0.001 0.000 0.191 23 E C 0.043 176.365 176.600 -0.463 0.000 0.982 23 E CA 1.072 57.289 56.400 -0.304 0.000 0.809 23 E CB -0.005 29.423 29.700 -0.453 0.000 0.756 23 E HN 0.587 nan 8.360 nan 0.000 0.459 24 H N -1.147 117.991 119.070 0.113 0.000 2.317 24 H HA 0.199 4.756 4.556 0.001 0.000 0.231 24 H C -0.936 174.485 175.328 0.153 0.000 1.442 24 H CA -0.534 55.584 56.048 0.117 0.000 1.336 24 H CB -0.502 29.297 29.762 0.061 0.000 1.533 24 H HN -0.079 nan 8.280 nan 0.000 0.522 25 F N 1.809 121.836 119.950 0.129 0.000 2.504 25 F HA 0.175 4.703 4.527 0.001 0.000 0.369 25 F C 0.252 176.149 175.800 0.162 0.000 1.082 25 F CA -0.115 57.967 58.000 0.137 0.000 1.216 25 F CB 0.506 39.594 39.000 0.148 0.000 1.108 25 F HN 0.314 nan 8.300 nan 0.000 0.554 26 E N 6.261 126.176 120.200 -0.476 0.000 2.155 26 E HA 0.135 4.485 4.350 0.001 0.000 0.264 26 E C 0.515 176.686 176.600 -0.717 0.000 0.886 26 E CA -0.628 55.522 56.400 -0.418 0.000 0.752 26 E CB 1.669 31.213 29.700 -0.260 0.000 1.133 26 E HN 0.791 nan 8.360 nan 0.000 0.414 27 L N 3.892 124.594 121.223 -0.867 0.000 1.991 27 L HA -0.313 4.028 4.340 0.001 0.000 0.221 27 L C 2.032 178.630 176.870 -0.455 0.000 1.079 27 L CA 2.854 57.219 54.840 -0.791 0.000 0.778 27 L CB -0.802 40.538 42.059 -1.198 0.000 0.893 27 L HN 0.626 nan 8.230 nan 0.000 0.437 28 S N -1.531 113.945 115.700 -0.373 0.000 2.419 28 S HA -0.199 4.272 4.470 0.001 0.000 0.233 28 S C 1.827 176.301 174.600 -0.209 0.000 1.016 28 S CA 1.277 59.338 58.200 -0.232 0.000 0.974 28 S CB -0.629 62.462 63.200 -0.181 0.000 0.786 28 S HN 0.585 nan 8.310 nan 0.000 0.492 29 K N 1.278 121.523 120.400 -0.259 0.000 2.487 29 K HA 0.214 4.535 4.320 0.001 0.000 0.192 29 K C 0.109 176.577 176.600 -0.220 0.000 1.027 29 K CA 0.120 56.282 56.287 -0.210 0.000 1.054 29 K CB 0.030 32.410 32.500 -0.199 0.000 0.824 29 K HN 0.318 nan 8.250 nan 0.000 0.510 30 N N 1.066 119.600 118.700 -0.277 0.000 2.541 30 N HA 0.154 4.894 4.740 0.001 0.000 0.297 30 N C -0.739 174.726 175.510 -0.076 0.000 1.503 30 N CA 0.002 52.938 53.050 -0.190 0.000 0.919 30 N CB 0.837 39.117 38.487 -0.345 0.000 1.305 30 N HN 0.047 nan 8.380 nan 0.000 0.501 31 L N -0.225 120.945 121.223 -0.088 0.000 2.375 31 L HA 0.540 4.881 4.340 0.001 0.000 0.268 31 L C 1.435 178.263 176.870 -0.071 0.000 1.058 31 L CA -0.801 53.999 54.840 -0.066 0.000 0.803 31 L CB 1.000 43.007 42.059 -0.087 0.000 1.212 31 L HN 0.076 nan 8.230 nan 0.000 0.451 32 G N 0.190 108.936 108.800 -0.089 0.000 2.588 32 G HA2 0.103 4.064 3.960 0.001 0.000 0.278 32 G HA3 0.103 4.064 3.960 0.001 0.000 0.278 32 G C 0.707 175.514 174.900 -0.156 0.000 1.307 32 G CA -0.281 44.751 45.100 -0.113 0.000 1.016 32 G HN 0.861 nan 8.290 nan 0.000 0.503 33 K N -1.720 118.595 120.400 -0.142 0.000 2.217 33 K HA 0.030 4.351 4.320 0.001 0.000 0.202 33 K C 1.204 177.693 176.600 -0.186 0.000 1.051 33 K CA 1.635 57.849 56.287 -0.122 0.000 0.952 33 K CB -0.030 32.430 32.500 -0.068 0.000 0.736 33 K HN 0.473 nan 8.250 nan 0.000 0.453 34 N N -0.022 118.461 118.700 -0.363 0.000 2.184 34 N HA 0.177 4.918 4.740 0.001 0.000 0.206 34 N C -0.028 175.008 175.510 -0.790 0.000 1.151 34 N CA -0.092 52.651 53.050 -0.511 0.000 0.878 34 N CB 1.436 39.609 38.487 -0.524 0.000 1.014 34 N HN 0.407 nan 8.380 nan 0.000 0.512 35 G N 0.156 108.561 108.800 -0.658 0.000 2.250 35 G HA2 0.043 4.003 3.960 0.001 0.000 0.252 35 G HA3 0.043 4.003 3.960 0.001 0.000 0.252 35 G C -1.719 173.031 174.900 -0.250 0.000 1.325 35 G CA -0.728 44.128 45.100 -0.407 0.000 1.091 35 G HN -0.003 nan 8.290 nan 0.000 0.476 36 V N 0.055 120.027 119.914 0.098 0.000 3.264 36 V HA 0.574 4.695 4.120 0.001 0.000 0.294 36 V C -1.115 175.134 176.094 0.258 0.000 1.429 36 V CA -0.849 61.580 62.300 0.216 0.000 1.053 36 V CB 2.077 33.963 31.823 0.104 0.000 1.128 36 V HN 0.879 nan 8.190 nan 0.000 0.452 37 I N 3.330 123.960 120.570 0.099 0.000 2.354 37 I HA 0.462 4.633 4.170 0.001 0.000 0.286 37 I C -0.497 175.610 176.117 -0.016 0.000 1.007 37 I CA -0.385 60.903 61.300 -0.020 0.000 1.167 37 I CB 1.163 38.958 38.000 -0.341 0.000 1.320 37 I HN 0.441 nan 8.210 nan 0.000 0.458 38 L N 9.140 130.414 121.223 0.084 0.000 2.295 38 L HA 0.670 5.011 4.340 0.001 0.000 0.285 38 L C -0.830 176.089 176.870 0.081 0.000 1.035 38 L CA -0.094 54.758 54.840 0.020 0.000 0.806 38 L CB 0.928 43.019 42.059 0.054 0.000 1.214 38 L HN 0.419 nan 8.230 nan 0.000 0.426 39 F N 2.944 122.702 119.950 -0.319 0.000 2.599 39 F HA 0.801 5.328 4.527 0.001 0.000 0.311 39 F C -1.523 174.123 175.800 -0.257 0.000 1.076 39 F CA -1.090 56.795 58.000 -0.191 0.000 0.937 39 F CB 1.007 39.708 39.000 -0.499 0.000 1.282 39 F HN 0.274 nan 8.300 nan 0.000 0.460 40 F N 1.060 121.079 119.950 0.115 0.000 2.585 40 F HA 0.791 5.319 4.527 0.002 0.000 0.350 40 F C -0.980 175.011 175.800 0.317 0.000 1.074 40 F CA -1.132 56.845 58.000 -0.038 0.000 1.032 40 F CB 1.743 40.720 39.000 -0.039 0.000 1.330 40 F HN 0.810 nan 8.300 nan 0.000 0.495 41 W N -0.486 120.985 121.300 0.285 0.000 3.901 41 W HA 0.557 5.217 4.660 0.001 0.000 0.274 41 W C -3.014 173.605 176.519 0.168 0.000 1.278 41 W CA -1.849 55.638 57.345 0.236 0.000 1.235 41 W CB -0.116 29.506 29.460 0.271 0.000 1.261 41 W HN 0.149 nan 8.180 nan 0.000 0.546 42 P HA -0.202 nan 4.420 nan 0.000 0.207 42 P C -0.511 176.879 177.300 0.150 0.000 1.115 42 P CA 2.905 66.109 63.100 0.174 0.000 0.956 42 P CB 0.173 31.959 31.700 0.144 0.000 0.774 43 K N -2.815 117.749 120.400 0.273 0.000 2.556 43 K HA 0.417 4.738 4.320 0.001 0.000 0.274 43 K C -1.369 175.267 176.600 0.060 0.000 0.966 43 K CA -0.979 55.403 56.287 0.158 0.000 0.865 43 K CB 1.106 33.599 32.500 -0.011 0.000 1.444 43 K HN -0.258 nan 8.250 nan 0.000 0.433 44 D N 0.335 120.628 120.400 -0.178 0.000 2.377 44 D HA 0.253 4.893 4.640 0.001 0.000 0.245 44 D C -0.076 175.546 176.300 -1.130 0.000 1.196 44 D CA -0.125 53.148 54.000 -1.211 0.000 0.962 44 D CB -0.065 40.278 40.800 -0.763 0.000 1.127 44 D HN 0.561 nan 8.370 nan 0.000 0.471 45 F N -1.116 117.704 119.950 -1.883 0.000 3.048 45 F HA -0.254 4.274 4.527 0.001 0.000 0.269 45 F C 1.137 176.726 175.800 -0.352 0.000 0.960 45 F CA 0.589 58.132 58.000 -0.761 0.000 0.909 45 F CB -2.266 36.476 39.000 -0.431 0.000 0.837 45 F HN 0.180 nan 8.300 nan 0.000 0.768 46 T N -0.860 113.560 114.554 -0.224 0.000 2.795 46 T HA 0.198 4.548 4.350 0.001 0.000 0.314 46 T C 1.410 176.212 174.700 0.170 0.000 1.069 46 T CA 0.056 62.096 62.100 -0.101 0.000 1.071 46 T CB 0.521 69.421 68.868 0.055 0.000 0.988 46 T HN 0.253 nan 8.240 nan 0.000 0.543 47 F N 1.416 121.420 119.950 0.090 0.000 2.530 47 F HA 0.168 4.696 4.527 0.001 0.000 0.292 47 F C 1.700 177.549 175.800 0.081 0.000 1.109 47 F CA -0.429 57.623 58.000 0.085 0.000 1.450 47 F CB 0.203 39.240 39.000 0.062 0.000 1.114 47 F HN 0.324 nan 8.300 nan 0.000 0.560 48 V N -0.123 119.946 119.914 0.258 0.000 5.419 48 V HA 0.106 4.227 4.120 0.001 0.000 0.270 48 V C 0.049 176.230 176.094 0.145 0.000 1.335 48 V CA -0.183 62.216 62.300 0.165 0.000 0.646 48 V CB 1.202 33.096 31.823 0.118 0.000 1.265 48 V HN 0.125 nan 8.190 nan 0.000 0.359 49 C N 0.421 119.782 119.300 0.102 0.000 2.454 49 C HA 0.530 4.991 4.460 0.001 0.000 0.336 49 C C -2.006 173.027 174.990 0.070 0.000 1.189 49 C CA -0.587 58.476 59.018 0.075 0.000 1.877 49 C CB 0.897 28.655 27.740 0.030 0.000 2.348 49 C HN 0.704 nan 8.230 nan 0.000 0.508 50 P HA 0.045 nan 4.420 nan 0.000 0.253 50 P C 1.352 178.604 177.300 -0.081 0.000 1.508 50 P CA 0.491 63.561 63.100 -0.049 0.000 0.883 50 P CB -0.165 31.394 31.700 -0.234 0.000 1.519 51 T N -2.136 112.396 114.554 -0.036 0.000 2.634 51 T HA -0.359 3.992 4.350 0.001 0.000 0.256 51 T C 1.639 176.292 174.700 -0.077 0.000 1.131 51 T CA 1.582 63.650 62.100 -0.052 0.000 1.149 51 T CB -0.899 67.955 68.868 -0.023 0.000 0.849 51 T HN 0.112 nan 8.240 nan 0.000 0.457 52 E N 1.391 121.578 120.200 -0.022 0.000 2.007 52 E HA -0.098 4.253 4.350 0.001 0.000 0.203 52 E C 2.351 178.935 176.600 -0.026 0.000 1.020 52 E CA 1.662 58.077 56.400 0.025 0.000 0.845 52 E CB -0.649 29.184 29.700 0.222 0.000 0.779 52 E HN 0.635 nan 8.360 nan 0.000 0.466 53 I N 1.240 121.776 120.570 -0.057 0.000 2.236 53 I HA -0.284 3.887 4.170 0.001 0.000 0.249 53 I C 2.416 178.510 176.117 -0.037 0.000 1.102 53 I CA 1.067 62.328 61.300 -0.065 0.000 1.365 53 I CB -0.558 37.188 38.000 -0.423 0.000 1.051 53 I HN 0.118 nan 8.210 nan 0.000 0.420 54 I N 0.226 120.722 120.570 -0.123 0.000 2.060 54 I HA -0.320 3.851 4.170 0.001 0.000 0.233 54 I C 2.764 178.814 176.117 -0.112 0.000 1.054 54 I CA 1.493 62.724 61.300 -0.116 0.000 1.318 54 I CB -0.834 37.089 38.000 -0.128 0.000 1.054 54 I HN 0.214 nan 8.210 nan 0.000 0.395 55 A N 0.918 123.630 122.820 -0.181 0.000 1.896 55 A HA -0.290 4.031 4.320 0.001 0.000 0.220 55 A C 2.174 179.574 177.584 -0.306 0.000 1.206 55 A CA 2.171 54.044 52.037 -0.274 0.000 0.647 55 A CB -1.307 17.458 19.000 -0.392 0.000 0.828 55 A HN 0.380 nan 8.150 nan 0.000 0.455 56 F N -0.135 119.639 119.950 -0.294 0.000 2.134 56 F HA -0.130 4.397 4.527 0.001 0.000 0.299 56 F C 2.133 177.834 175.800 -0.165 0.000 1.097 56 F CA 1.800 59.575 58.000 -0.375 0.000 1.264 56 F CB -0.699 37.700 39.000 -1.002 0.000 1.001 56 F HN 0.397 nan 8.300 nan 0.000 0.479 57 D N -0.050 120.454 120.400 0.173 0.000 2.178 57 D HA -0.158 4.483 4.640 0.001 0.000 0.201 57 D C 1.864 178.236 176.300 0.120 0.000 0.980 57 D CA 1.103 55.286 54.000 0.305 0.000 0.842 57 D CB 0.055 41.018 40.800 0.273 0.000 0.948 57 D HN -0.069 nan 8.370 nan 0.000 0.472 58 K N -0.111 120.302 120.400 0.021 0.000 2.365 58 K HA 0.031 4.352 4.320 0.001 0.000 0.199 58 K C 1.691 178.262 176.600 -0.049 0.000 1.045 58 K CA 0.501 56.769 56.287 -0.032 0.000 0.962 58 K CB 0.085 32.538 32.500 -0.078 0.000 0.759 58 K HN 0.126 nan 8.250 nan 0.000 0.469 59 R N 0.145 120.636 120.500 -0.016 0.000 2.335 59 R HA 0.036 4.377 4.340 0.001 0.000 0.210 59 R C 1.972 178.328 176.300 0.093 0.000 0.892 59 R CA 0.281 56.341 56.100 -0.067 0.000 1.048 59 R CB -0.587 29.602 30.300 -0.185 0.000 1.067 59 R HN 0.066 nan 8.270 nan 0.000 0.524 60 V N -0.405 119.617 119.914 0.180 0.000 2.311 60 V HA -0.358 3.763 4.120 0.001 0.000 0.256 60 V C 1.576 177.534 176.094 -0.226 0.000 1.077 60 V CA 1.745 64.103 62.300 0.097 0.000 1.067 60 V CB -0.373 31.491 31.823 0.069 0.000 0.659 60 V HN 0.079 nan 8.190 nan 0.000 0.451 61 K N 0.390 120.690 120.400 -0.167 0.000 2.076 61 K HA -0.044 4.277 4.320 0.001 0.000 0.204 61 K C 1.937 178.514 176.600 -0.039 0.000 1.051 61 K CA 1.517 57.713 56.287 -0.151 0.000 0.949 61 K CB -0.821 31.641 32.500 -0.063 0.000 0.726 61 K HN 0.631 nan 8.250 nan 0.000 0.443 62 D N 0.483 120.828 120.400 -0.091 0.000 2.117 62 D HA -0.137 4.504 4.640 0.001 0.000 0.197 62 D C 1.971 178.227 176.300 -0.073 0.000 0.987 62 D CA 0.996 54.909 54.000 -0.145 0.000 0.829 62 D CB -0.287 40.322 40.800 -0.317 0.000 0.961 62 D HN 0.086 nan 8.370 nan 0.000 0.460 63 F N 1.112 121.098 119.950 0.061 0.000 2.102 63 F HA -0.143 4.385 4.527 0.001 0.000 0.298 63 F C 2.537 178.531 175.800 0.325 0.000 1.105 63 F CA 0.978 59.081 58.000 0.173 0.000 1.239 63 F CB -0.792 38.326 39.000 0.196 0.000 0.991 63 F HN 0.051 nan 8.300 nan 0.000 0.474 64 H N 0.292 119.563 119.070 0.336 0.000 2.353 64 H HA -0.143 4.414 4.556 0.001 0.000 0.298 64 H C 2.038 177.479 175.328 0.188 0.000 1.103 64 H CA 1.603 57.793 56.048 0.236 0.000 1.293 64 H CB -0.757 29.108 29.762 0.173 0.000 1.372 64 H HN 0.376 nan 8.280 nan 0.000 0.501 65 E N 0.201 120.574 120.200 0.288 0.000 2.265 65 E HA -0.117 4.234 4.350 0.001 0.000 0.196 65 E C 1.384 178.094 176.600 0.183 0.000 0.996 65 E CA 0.617 57.123 56.400 0.177 0.000 0.832 65 E CB 0.181 29.941 29.700 0.100 0.000 0.756 65 E HN 0.244 nan 8.360 nan 0.000 0.491 66 K N -0.493 120.063 120.400 0.260 0.000 2.404 66 K HA 0.088 4.409 4.320 0.001 0.000 0.194 66 K C 1.000 177.880 176.600 0.467 0.000 1.023 66 K CA 0.589 57.068 56.287 0.320 0.000 1.094 66 K CB 1.054 33.733 32.500 0.299 0.000 0.841 66 K HN 0.256 nan 8.250 nan 0.000 0.523 67 G N 1.205 110.214 108.800 0.348 0.000 2.141 67 G HA2 -0.253 3.708 3.960 0.001 0.000 0.242 67 G HA3 -0.253 3.708 3.960 0.001 0.000 0.242 67 G C -0.135 174.771 174.900 0.011 0.000 0.982 67 G CA -0.248 44.941 45.100 0.149 0.000 0.662 67 G HN 0.233 nan 8.290 nan 0.000 0.527 68 F N 0.471 120.545 119.950 0.207 0.000 2.522 68 F HA 0.559 5.087 4.527 0.001 0.000 0.324 68 F C 0.623 176.557 175.800 0.224 0.000 1.077 68 F CA -0.957 57.155 58.000 0.187 0.000 0.944 68 F CB 1.622 40.744 39.000 0.204 0.000 1.175 68 F HN 0.015 nan 8.300 nan 0.000 0.468 69 N N 0.118 118.985 118.700 0.279 0.000 2.459 69 N HA 0.694 5.435 4.740 0.001 0.000 0.288 69 N C -1.695 173.926 175.510 0.186 0.000 1.186 69 N CA -0.851 52.363 53.050 0.273 0.000 0.917 69 N CB 2.252 40.841 38.487 0.171 0.000 1.219 69 N HN 0.142 nan 8.380 nan 0.000 0.525 70 V N 2.114 122.147 119.914 0.198 0.000 2.495 70 V HA 0.512 4.632 4.120 0.001 0.000 0.298 70 V C -0.385 175.765 176.094 0.093 0.000 1.031 70 V CA -0.515 61.795 62.300 0.017 0.000 0.871 70 V CB 1.171 32.953 31.823 -0.068 0.000 0.988 70 V HN 0.520 nan 8.190 nan 0.000 0.432 71 I N 3.623 124.184 120.570 -0.015 0.000 2.500 71 I HA 0.633 4.803 4.170 0.001 0.000 0.286 71 I C 0.413 176.247 176.117 -0.471 0.000 1.063 71 I CA -0.290 60.980 61.300 -0.049 0.000 1.062 71 I CB 2.100 40.175 38.000 0.124 0.000 1.223 71 I HN 0.733 nan 8.210 nan 0.000 0.435 72 G N 4.787 113.193 108.800 -0.656 0.000 2.420 72 G HA2 0.712 4.673 3.960 0.001 0.000 0.331 72 G HA3 0.712 4.673 3.960 0.001 0.000 0.331 72 G C -1.023 173.392 174.900 -0.808 0.000 1.168 72 G CA -0.612 43.669 45.100 -1.364 0.000 0.936 72 G HN 0.507 nan 8.290 nan 0.000 0.479 73 V N -0.621 118.580 119.914 -1.188 0.000 3.078 73 V HA 0.949 5.070 4.120 0.001 0.000 0.311 73 V C -0.569 174.726 176.094 -1.332 0.000 1.138 73 V CA -0.429 61.231 62.300 -1.066 0.000 1.007 73 V CB 1.828 33.023 31.823 -1.048 0.000 1.045 73 V HN 1.292 nan 8.190 nan 0.000 0.432 74 S N 2.539 117.712 115.700 -0.879 0.000 2.550 74 S HA 0.516 4.987 4.470 0.001 0.000 0.270 74 S C 0.182 174.585 174.600 -0.327 0.000 1.145 74 S CA -0.077 57.662 58.200 -0.767 0.000 0.852 74 S CB 1.544 64.204 63.200 -0.900 0.000 1.119 74 S HN 1.912 nan 8.310 nan 0.000 0.465 75 I N 0.464 120.907 120.570 -0.212 0.000 3.369 75 I HA 0.328 4.498 4.170 0.001 0.000 0.288 75 I C 0.212 176.255 176.117 -0.124 0.000 1.321 75 I CA 0.272 61.492 61.300 -0.132 0.000 1.358 75 I CB -0.820 37.141 38.000 -0.066 0.000 1.038 75 I HN 0.353 nan 8.210 nan 0.000 0.516 76 D N 1.565 121.889 120.400 -0.126 0.000 2.283 76 D HA 0.242 4.883 4.640 0.001 0.000 0.248 76 D C 0.449 176.582 176.300 -0.278 0.000 1.072 76 D CA 0.120 54.055 54.000 -0.109 0.000 0.929 76 D CB 1.604 42.431 40.800 0.046 0.000 1.182 76 D HN 0.389 nan 8.370 nan 0.000 0.433 77 S N 0.668 116.254 115.700 -0.190 0.000 2.596 77 S HA -0.036 4.435 4.470 0.001 0.000 0.260 77 S C 1.244 175.659 174.600 -0.308 0.000 1.336 77 S CA -0.413 57.661 58.200 -0.211 0.000 0.993 77 S CB 0.989 64.129 63.200 -0.101 0.000 0.923 77 S HN 0.520 nan 8.310 nan 0.000 0.567 78 E N 0.792 120.852 120.200 -0.233 0.000 2.347 78 E HA -0.166 4.185 4.350 0.001 0.000 0.196 78 E C 1.383 178.012 176.600 0.048 0.000 1.008 78 E CA 0.642 56.955 56.400 -0.144 0.000 0.852 78 E CB -0.438 29.208 29.700 -0.089 0.000 0.783 78 E HN 0.755 nan 8.360 nan 0.000 0.505 79 Q N 1.367 121.182 119.800 0.025 0.000 1.990 79 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 79 Q C 2.558 178.704 176.000 0.243 0.000 0.980 79 Q CA 1.666 57.525 55.803 0.095 0.000 0.832 79 Q CB -1.354 27.409 28.738 0.041 0.000 0.897 79 Q HN 0.334 nan 8.270 nan 0.000 0.427 80 V N 1.294 121.333 119.914 0.207 0.000 2.490 80 V HA -0.261 3.860 4.120 0.001 0.000 0.250 80 V C 2.094 178.487 176.094 0.498 0.000 1.061 80 V CA 1.984 64.493 62.300 0.349 0.000 1.064 80 V CB -0.491 31.485 31.823 0.255 0.000 0.670 80 V HN 0.263 nan 8.190 nan 0.000 0.461 81 H N -0.400 118.836 119.070 0.276 0.000 2.267 81 H HA -0.138 4.418 4.556 0.001 0.000 0.297 81 H C 1.912 177.428 175.328 0.312 0.000 1.080 81 H CA 2.286 58.511 56.048 0.295 0.000 1.278 81 H CB -0.954 28.937 29.762 0.215 0.000 1.365 81 H HN 0.583 nan 8.280 nan 0.000 0.489 82 F N 0.920 121.037 119.950 0.279 0.000 2.063 82 F HA -0.290 4.238 4.527 0.001 0.000 0.298 82 F C 2.535 178.461 175.800 0.210 0.000 1.109 82 F CA 1.729 59.833 58.000 0.173 0.000 1.212 82 F CB -0.768 38.306 39.000 0.123 0.000 0.973 82 F HN 0.188 nan 8.300 nan 0.000 0.480 83 A N 0.033 123.137 122.820 0.474 0.000 1.859 83 A HA -0.320 4.001 4.320 0.001 0.000 0.218 83 A C 2.119 180.004 177.584 0.503 0.000 1.209 83 A CA 1.967 54.281 52.037 0.461 0.000 0.639 83 A CB -1.974 17.360 19.000 0.558 0.000 0.835 83 A HN 0.695 nan 8.150 nan 0.000 0.450 84 W N 0.643 122.073 121.300 0.217 0.000 2.325 84 W HA -0.180 4.481 4.660 0.001 0.000 0.299 84 W C 2.280 178.659 176.519 -0.232 0.000 1.215 84 W CA 1.902 59.018 57.345 -0.381 0.000 1.244 84 W CB -0.393 28.601 29.460 -0.776 0.000 1.140 84 W HN 0.399 nan 8.180 nan 0.000 0.523 85 K N -0.553 119.815 120.400 -0.053 0.000 2.148 85 K HA -0.129 4.192 4.320 0.001 0.000 0.204 85 K C 1.567 178.028 176.600 -0.233 0.000 1.050 85 K CA 1.371 57.512 56.287 -0.243 0.000 0.942 85 K CB -0.274 32.066 32.500 -0.266 0.000 0.724 85 K HN 0.078 nan 8.250 nan 0.000 0.446 86 N N 0.001 118.581 118.700 -0.199 0.000 2.336 86 N HA -0.018 4.723 4.740 0.001 0.000 0.189 86 N C -0.388 175.107 175.510 -0.025 0.000 1.113 86 N CA 0.376 53.325 53.050 -0.169 0.000 0.858 86 N CB 0.743 39.071 38.487 -0.265 0.000 0.970 86 N HN 0.007 nan 8.380 nan 0.000 0.471 87 T N 3.143 117.740 114.554 0.072 0.000 2.794 87 T HA 0.228 4.579 4.350 0.001 0.000 0.296 87 T C -2.479 172.252 174.700 0.052 0.000 0.949 87 T CA -1.102 61.087 62.100 0.149 0.000 1.101 87 T CB 1.598 70.699 68.868 0.388 0.000 0.905 87 T HN -0.044 nan 8.240 nan 0.000 0.516 88 P HA -0.030 nan 4.420 nan 0.000 0.261 88 P C 1.410 178.709 177.300 -0.001 0.000 1.183 88 P CA -0.149 62.953 63.100 0.003 0.000 0.761 88 P CB 0.321 32.030 31.700 0.015 0.000 0.785 89 V N 3.194 123.079 119.914 -0.049 0.000 2.313 89 V HA -0.328 3.793 4.120 0.001 0.000 0.253 89 V C 1.742 177.823 176.094 -0.021 0.000 1.070 89 V CA 2.343 64.602 62.300 -0.068 0.000 1.057 89 V CB -1.257 30.511 31.823 -0.091 0.000 0.653 89 V HN 0.572 nan 8.190 nan 0.000 0.450 90 E N 1.333 121.529 120.200 -0.006 0.000 2.208 90 E HA -0.201 4.149 4.350 0.001 0.000 0.193 90 E C 1.871 178.493 176.600 0.037 0.000 0.988 90 E CA 1.288 57.694 56.400 0.010 0.000 0.828 90 E CB -0.527 29.175 29.700 0.003 0.000 0.763 90 E HN 0.710 nan 8.360 nan 0.000 0.478 91 K N 0.354 120.785 120.400 0.053 0.000 2.551 91 K HA 0.116 4.437 4.320 0.001 0.000 0.192 91 K C 0.852 177.538 176.600 0.145 0.000 1.027 91 K CA 0.458 56.796 56.287 0.085 0.000 1.059 91 K CB 0.158 32.710 32.500 0.088 0.000 0.831 91 K HN 0.388 nan 8.250 nan 0.000 0.508 92 G N 0.643 109.525 108.800 0.138 0.000 2.232 92 G HA2 -0.247 3.713 3.960 0.001 0.000 0.226 92 G HA3 -0.247 3.713 3.960 0.001 0.000 0.226 92 G C 0.602 175.653 174.900 0.252 0.000 0.996 92 G CA -0.282 44.949 45.100 0.218 0.000 0.626 92 G HN 0.525 nan 8.290 nan 0.000 0.509 93 G N -0.387 108.522 108.800 0.181 0.000 2.680 93 G HA2 0.379 4.340 3.960 0.001 0.000 0.274 93 G HA3 0.379 4.340 3.960 0.001 0.000 0.274 93 G C 0.915 175.612 174.900 -0.339 0.000 1.292 93 G CA 0.585 45.717 45.100 0.053 0.000 1.007 93 G HN 0.764 nan 8.290 nan 0.000 0.578 94 I N -0.467 119.705 120.570 -0.664 0.000 4.187 94 I HA 0.385 4.555 4.170 0.001 0.000 0.326 94 I C 1.270 177.086 176.117 -0.502 0.000 1.302 94 I CA 1.397 62.170 61.300 -0.879 0.000 1.196 94 I CB -0.211 36.877 38.000 -1.520 0.000 1.095 94 I HN 1.182 nan 8.210 nan 0.000 0.411 95 G N 1.283 109.872 108.800 -0.352 0.000 2.716 95 G HA2 -0.222 3.738 3.960 0.001 0.000 0.686 95 G HA3 -0.222 3.738 3.960 0.001 0.000 0.686 95 G C -0.192 174.543 174.900 -0.275 0.000 1.337 95 G CA -0.609 44.339 45.100 -0.252 0.000 0.829 95 G HN 0.171 nan 8.290 nan 0.000 0.599 96 Q N 0.612 120.283 119.800 -0.215 0.000 2.684 96 Q HA 0.235 4.575 4.340 0.001 0.000 0.233 96 Q C 1.510 177.376 176.000 -0.223 0.000 1.352 96 Q CA 0.532 56.206 55.803 -0.215 0.000 0.872 96 Q CB -0.192 28.452 28.738 -0.156 0.000 1.674 96 Q HN 1.201 nan 8.270 nan 0.000 0.558 97 V N 0.394 120.116 119.914 -0.321 0.000 3.287 97 V HA 0.047 4.168 4.120 0.001 0.000 0.306 97 V C 1.092 177.000 176.094 -0.310 0.000 1.103 97 V CA 0.531 62.615 62.300 -0.360 0.000 1.159 97 V CB 1.072 32.487 31.823 -0.679 0.000 1.036 97 V HN 0.620 nan 8.190 nan 0.000 0.487 98 S N 0.851 116.449 115.700 -0.170 0.000 2.597 98 S HA 0.361 4.832 4.470 0.001 0.000 0.224 98 S C -0.024 174.627 174.600 0.085 0.000 0.955 98 S CA -0.303 57.883 58.200 -0.023 0.000 0.933 98 S CB -0.895 62.343 63.200 0.064 0.000 0.788 98 S HN 1.014 nan 8.310 nan 0.000 0.488 99 F N -0.890 119.089 119.950 0.049 0.000 2.593 99 F HA 0.882 5.410 4.527 0.001 0.000 0.320 99 F C -3.445 172.358 175.800 0.004 0.000 1.060 99 F CA -3.392 54.653 58.000 0.075 0.000 0.940 99 F CB -0.001 39.074 39.000 0.125 0.000 1.268 99 F HN -0.285 nan 8.300 nan 0.000 0.475 100 P HA 0.259 nan 4.420 nan 0.000 0.271 100 P C -0.999 176.288 177.300 -0.022 0.000 1.216 100 P CA 0.083 63.129 63.100 -0.090 0.000 0.776 100 P CB 0.659 32.161 31.700 -0.329 0.000 0.881 101 M N 2.257 121.797 119.600 -0.100 0.000 2.134 101 M HA 0.306 4.786 4.480 0.001 0.000 0.310 101 M C -0.791 175.531 176.300 0.036 0.000 0.966 101 M CA -0.863 54.437 55.300 0.000 0.000 0.922 101 M CB 1.698 34.249 32.600 -0.082 0.000 1.537 101 M HN -0.028 nan 8.290 nan 0.000 0.424 102 V N 2.325 122.177 119.914 -0.103 0.000 2.567 102 V HA 0.574 4.695 4.120 0.001 0.000 0.289 102 V C 0.378 176.390 176.094 -0.137 0.000 1.049 102 V CA -0.708 61.488 62.300 -0.173 0.000 0.969 102 V CB 1.518 33.128 31.823 -0.356 0.000 0.995 102 V HN 0.902 nan 8.190 nan 0.000 0.471 103 A N 2.280 124.957 122.820 -0.239 0.000 2.582 103 A HA 0.396 4.717 4.320 0.001 0.000 0.336 103 A C 0.269 177.695 177.584 -0.264 0.000 1.445 103 A CA -0.326 51.501 52.037 -0.350 0.000 0.997 103 A CB -0.264 18.520 19.000 -0.359 0.000 1.148 103 A HN 0.850 nan 8.150 nan 0.000 0.514 104 D N 2.853 123.090 120.400 -0.272 0.000 3.032 104 D HA 0.036 4.676 4.640 0.001 0.000 0.241 104 D C 1.046 177.261 176.300 -0.142 0.000 1.196 104 D CA -0.277 53.599 54.000 -0.207 0.000 0.927 104 D CB -0.398 40.283 40.800 -0.199 0.000 1.129 104 D HN 0.443 nan 8.370 nan 0.000 0.458 105 I N 0.746 121.232 120.570 -0.141 0.000 2.229 105 I HA -0.283 3.888 4.170 0.001 0.000 0.250 105 I C 1.997 178.073 176.117 -0.068 0.000 1.096 105 I CA 2.041 63.278 61.300 -0.105 0.000 1.358 105 I CB -0.345 37.596 38.000 -0.098 0.000 1.047 105 I HN 0.362 nan 8.210 nan 0.000 0.422 106 T N -3.315 111.206 114.554 -0.056 0.000 3.107 106 T HA 0.131 4.482 4.350 0.001 0.000 0.249 106 T C 1.015 175.699 174.700 -0.026 0.000 1.096 106 T CA 0.173 62.253 62.100 -0.033 0.000 1.012 106 T CB -0.308 68.548 68.868 -0.021 0.000 0.977 106 T HN 0.508 nan 8.240 nan 0.000 0.527 107 K N 0.573 120.952 120.400 -0.034 0.000 3.349 107 K HA -0.256 4.065 4.320 0.001 0.000 0.310 107 K C 1.574 178.178 176.600 0.006 0.000 1.267 107 K CA 0.942 57.221 56.287 -0.015 0.000 0.920 107 K CB -2.480 30.014 32.500 -0.010 0.000 1.240 107 K HN 0.681 nan 8.250 nan 0.000 0.453 108 S N 0.856 116.558 115.700 0.004 0.000 2.356 108 S HA -0.114 4.356 4.470 0.001 0.000 0.223 108 S C 1.854 176.493 174.600 0.066 0.000 1.032 108 S CA 1.273 59.489 58.200 0.027 0.000 1.005 108 S CB -0.286 62.931 63.200 0.029 0.000 0.867 108 S HN 0.384 nan 8.310 nan 0.000 0.449 109 I N 1.937 122.550 120.570 0.072 0.000 2.163 109 I HA -0.169 4.002 4.170 0.001 0.000 0.243 109 I C 2.821 179.120 176.117 0.303 0.000 1.085 109 I CA 1.438 62.847 61.300 0.183 0.000 1.347 109 I CB -0.936 37.050 38.000 -0.024 0.000 1.044 109 I HN 0.336 nan 8.210 nan 0.000 0.408 110 S N 0.386 116.217 115.700 0.218 0.000 2.359 110 S HA -0.205 4.266 4.470 0.001 0.000 0.224 110 S C 2.107 176.730 174.600 0.037 0.000 1.035 110 S CA 1.337 59.610 58.200 0.122 0.000 1.018 110 S CB -0.364 62.886 63.200 0.084 0.000 0.876 110 S HN 0.351 nan 8.310 nan 0.000 0.448 111 R N 0.822 121.349 120.500 0.044 0.000 2.083 111 R HA -0.124 4.217 4.340 0.001 0.000 0.237 111 R C 1.796 178.096 176.300 -0.001 0.000 1.137 111 R CA 1.753 57.860 56.100 0.012 0.000 0.951 111 R CB -0.381 29.923 30.300 0.007 0.000 0.851 111 R HN 0.287 nan 8.270 nan 0.000 0.434 112 D N -0.817 119.596 120.400 0.022 0.000 2.182 112 D HA -0.178 4.463 4.640 0.001 0.000 0.201 112 D C 1.159 177.320 176.300 -0.231 0.000 0.986 112 D CA 1.351 55.304 54.000 -0.079 0.000 0.847 112 D CB -0.095 40.675 40.800 -0.051 0.000 0.942 112 D HN 0.322 nan 8.370 nan 0.000 0.467 113 Y N -0.115 120.102 120.300 -0.138 0.000 2.466 113 Y HA 0.069 4.620 4.550 0.001 0.000 0.272 113 Y C 0.295 176.084 175.900 -0.185 0.000 1.169 113 Y CA 0.038 57.971 58.100 -0.278 0.000 1.285 113 Y CB 0.380 38.551 38.460 -0.482 0.000 1.078 113 Y HN -0.181 nan 8.280 nan 0.000 0.523 114 D N -0.266 120.120 120.400 -0.023 0.000 2.716 114 D HA -0.153 4.488 4.640 0.001 0.000 0.239 114 D C 0.345 176.647 176.300 0.003 0.000 1.125 114 D CA 1.032 55.028 54.000 -0.008 0.000 0.681 114 D CB -0.976 39.826 40.800 0.003 0.000 1.070 114 D HN 0.277 nan 8.370 nan 0.000 0.432 115 V N -2.520 117.355 119.914 -0.065 0.000 3.432 115 V HA 0.337 4.458 4.120 0.001 0.000 0.298 115 V C 0.813 176.896 176.094 -0.017 0.000 1.464 115 V CA -0.543 61.709 62.300 -0.081 0.000 1.046 115 V CB 0.627 32.261 31.823 -0.316 0.000 0.887 115 V HN 0.321 nan 8.190 nan 0.000 0.441 116 L N 2.603 123.822 121.223 -0.007 0.000 2.433 116 L HA 0.400 4.741 4.340 0.001 0.000 0.275 116 L C -0.572 176.349 176.870 0.085 0.000 1.128 116 L CA 0.273 55.136 54.840 0.038 0.000 0.875 116 L CB 0.638 42.703 42.059 0.010 0.000 1.171 116 L HN 0.476 nan 8.230 nan 0.000 0.463 117 F N 5.352 125.294 119.950 -0.013 0.000 2.410 117 F HA 0.249 4.777 4.527 0.001 0.000 0.349 117 F C 1.087 176.885 175.800 -0.003 0.000 1.117 117 F CA -0.400 57.597 58.000 -0.004 0.000 1.104 117 F CB 0.346 39.349 39.000 0.005 0.000 1.122 117 F HN 0.760 nan 8.300 nan 0.000 0.483 118 E N 4.501 124.246 120.200 -0.760 0.000 2.238 118 E HA -0.305 4.046 4.350 0.001 0.000 0.219 118 E C -0.002 176.476 176.600 -0.204 0.000 1.275 118 E CA 0.856 56.925 56.400 -0.552 0.000 0.714 118 E CB -0.816 28.449 29.700 -0.724 0.000 1.154 118 E HN 0.726 nan 8.360 nan 0.000 0.363 119 E N -4.311 115.811 120.200 -0.130 0.000 3.253 119 E HA -0.373 3.978 4.350 0.001 0.000 0.284 119 E C 0.541 177.128 176.600 -0.021 0.000 0.958 119 E CA 1.380 57.744 56.400 -0.060 0.000 0.917 119 E CB -1.610 28.052 29.700 -0.063 0.000 1.466 119 E HN 0.635 nan 8.360 nan 0.000 0.455 120 A N -0.202 122.625 122.820 0.012 0.000 2.008 120 A HA 0.502 4.823 4.320 0.001 0.000 0.201 120 A C 1.061 178.682 177.584 0.060 0.000 1.794 120 A CA 0.596 52.657 52.037 0.041 0.000 0.952 120 A CB 0.492 19.529 19.000 0.062 0.000 1.147 120 A HN 0.242 nan 8.150 nan 0.000 0.589 121 I N -3.395 117.248 120.570 0.122 0.000 3.042 121 I HA 0.843 5.014 4.170 0.001 0.000 0.310 121 I C -0.094 176.099 176.117 0.127 0.000 1.117 121 I CA -1.340 60.018 61.300 0.098 0.000 1.003 121 I CB 2.114 40.164 38.000 0.083 0.000 1.228 121 I HN 0.210 nan 8.210 nan 0.000 0.443 122 A N 3.455 126.326 122.820 0.085 0.000 2.388 122 A HA 0.593 4.914 4.320 0.001 0.000 0.257 122 A C -0.259 177.387 177.584 0.104 0.000 1.095 122 A CA -0.305 51.791 52.037 0.097 0.000 0.791 122 A CB 0.400 19.498 19.000 0.165 0.000 1.029 122 A HN 0.594 nan 8.150 nan 0.000 0.489 123 L N 0.919 122.188 121.223 0.077 0.000 2.479 123 L HA 0.299 4.639 4.340 0.001 0.000 0.248 123 L C 1.042 177.987 176.870 0.125 0.000 1.205 123 L CA 0.422 55.297 54.840 0.059 0.000 0.817 123 L CB 0.211 42.293 42.059 0.038 0.000 1.162 123 L HN 0.709 nan 8.230 nan 0.000 0.486 124 R N 0.469 121.042 120.500 0.122 0.000 2.419 124 R HA 0.511 4.851 4.340 0.001 0.000 0.305 124 R C -0.146 176.241 176.300 0.145 0.000 1.242 124 R CA -0.116 56.106 56.100 0.202 0.000 1.105 124 R CB 0.082 30.482 30.300 0.167 0.000 1.116 124 R HN 0.750 nan 8.270 nan 0.000 0.523 125 G N 0.404 109.316 108.800 0.187 0.000 2.574 125 G HA2 0.767 4.728 3.960 0.001 0.000 0.299 125 G HA3 0.767 4.728 3.960 0.001 0.000 0.299 125 G C -1.521 173.404 174.900 0.042 0.000 1.298 125 G CA -0.604 44.495 45.100 -0.000 0.000 0.952 125 G HN 0.536 nan 8.290 nan 0.000 0.477 126 A N -0.079 122.552 122.820 -0.315 0.000 2.486 126 A HA 0.861 5.182 4.320 0.001 0.000 0.300 126 A C -1.755 175.456 177.584 -0.622 0.000 1.048 126 A CA -0.623 51.300 52.037 -0.189 0.000 0.696 126 A CB 1.247 20.288 19.000 0.070 0.000 1.278 126 A HN 0.614 nan 8.150 nan 0.000 0.405 127 F N 0.806 120.806 119.950 0.082 0.000 2.540 127 F HA 0.529 5.057 4.527 0.001 0.000 0.317 127 F C -0.147 175.699 175.800 0.076 0.000 1.104 127 F CA -0.549 57.490 58.000 0.066 0.000 0.913 127 F CB 2.224 41.316 39.000 0.153 0.000 1.170 127 F HN 0.521 nan 8.300 nan 0.000 0.450 128 L N 5.180 126.550 121.223 0.245 0.000 2.255 128 L HA 0.574 4.915 4.340 0.001 0.000 0.289 128 L C -1.056 175.997 176.870 0.305 0.000 1.046 128 L CA -0.267 54.726 54.840 0.256 0.000 0.816 128 L CB 0.243 42.450 42.059 0.247 0.000 1.197 128 L HN 0.575 nan 8.230 nan 0.000 0.427 129 I N 4.542 125.293 120.570 0.301 0.000 2.354 129 I HA 0.232 4.402 4.170 0.001 0.000 0.292 129 I C -0.170 176.068 176.117 0.202 0.000 0.989 129 I CA -0.852 60.587 61.300 0.232 0.000 1.188 129 I CB 1.638 39.749 38.000 0.185 0.000 1.342 129 I HN 0.596 nan 8.210 nan 0.000 0.457 130 D N 5.683 126.176 120.400 0.155 0.000 2.447 130 D HA 0.041 4.682 4.640 0.001 0.000 0.265 130 D C 0.809 177.110 176.300 0.003 0.000 1.250 130 D CA -0.508 53.547 54.000 0.092 0.000 1.046 130 D CB 0.704 41.571 40.800 0.112 0.000 1.095 130 D HN 0.187 nan 8.370 nan 0.000 0.555 131 K N -1.019 119.359 120.400 -0.037 0.000 2.442 131 K HA 0.002 4.323 4.320 0.001 0.000 0.198 131 K C 0.285 176.867 176.600 -0.030 0.000 1.044 131 K CA 0.710 56.963 56.287 -0.058 0.000 0.948 131 K CB -0.241 32.221 32.500 -0.064 0.000 0.762 131 K HN 0.301 nan 8.250 nan 0.000 0.472 132 N N 0.381 119.079 118.700 -0.004 0.000 2.273 132 N HA 0.053 4.793 4.740 0.001 0.000 0.231 132 N C -0.415 175.095 175.510 0.001 0.000 1.134 132 N CA 0.022 53.071 53.050 -0.002 0.000 0.856 132 N CB 0.629 39.123 38.487 0.010 0.000 1.068 132 N HN 0.028 nan 8.380 nan 0.000 0.510 133 M N -0.744 118.857 119.600 0.001 0.000 2.682 133 M HA -0.240 4.240 4.480 0.001 0.000 0.196 133 M C -0.491 175.826 176.300 0.028 0.000 0.542 133 M CA 0.946 56.250 55.300 0.005 0.000 0.593 133 M CB -1.847 30.738 32.600 -0.024 0.000 2.183 133 M HN 0.017 nan 8.290 nan 0.000 0.663 134 K N 0.675 121.106 120.400 0.052 0.000 2.185 134 K HA 0.572 4.893 4.320 0.001 0.000 0.269 134 K C -0.031 176.637 176.600 0.113 0.000 0.987 134 K CA -0.438 55.889 56.287 0.067 0.000 0.865 134 K CB 1.451 33.990 32.500 0.066 0.000 1.090 134 K HN 0.162 nan 8.250 nan 0.000 0.450 135 V N 3.494 123.482 119.914 0.123 0.000 2.405 135 V HA 0.291 4.412 4.120 0.001 0.000 0.264 135 V C 0.697 176.906 176.094 0.191 0.000 1.048 135 V CA -0.217 62.198 62.300 0.193 0.000 0.966 135 V CB 1.043 32.999 31.823 0.221 0.000 1.015 135 V HN 0.670 nan 8.190 nan 0.000 0.477 136 R N 2.997 123.627 120.500 0.217 0.000 2.112 136 R HA 0.216 4.557 4.340 0.001 0.000 0.216 136 R C 0.785 177.241 176.300 0.260 0.000 1.080 136 R CA 0.798 57.023 56.100 0.208 0.000 0.996 136 R CB -0.100 30.325 30.300 0.209 0.000 0.902 136 R HN 0.958 nan 8.270 nan 0.000 0.449 137 H N -0.753 118.412 119.070 0.158 0.000 2.851 137 H HA 0.618 5.174 4.556 0.001 0.000 0.372 137 H C -1.764 173.653 175.328 0.149 0.000 1.158 137 H CA -0.694 55.426 56.048 0.119 0.000 1.159 137 H CB 2.521 32.326 29.762 0.072 0.000 1.757 137 H HN 0.123 nan 8.280 nan 0.000 0.546 138 A N 3.865 126.463 122.820 -0.370 0.000 2.459 138 A HA 0.477 4.797 4.320 0.001 0.000 0.296 138 A C -1.712 175.583 177.584 -0.482 0.000 1.039 138 A CA -0.498 51.279 52.037 -0.433 0.000 0.698 138 A CB 1.700 20.718 19.000 0.030 0.000 1.261 138 A HN 0.419 nan 8.150 nan 0.000 0.405 139 V N 4.267 123.863 119.914 -0.530 0.000 2.525 139 V HA 0.762 4.883 4.120 0.001 0.000 0.299 139 V C -1.323 174.622 176.094 -0.248 0.000 1.034 139 V CA -0.475 61.668 62.300 -0.262 0.000 0.863 139 V CB 1.202 32.938 31.823 -0.146 0.000 0.999 139 V HN 1.437 nan 8.190 nan 0.000 0.423 140 I N 5.432 125.914 120.570 -0.147 0.000 2.569 140 I HA 0.698 4.869 4.170 0.001 0.000 0.296 140 I C -0.936 175.160 176.117 -0.034 0.000 1.028 140 I CA -0.151 61.088 61.300 -0.100 0.000 1.082 140 I CB 2.078 40.035 38.000 -0.073 0.000 1.264 140 I HN 0.769 nan 8.210 nan 0.000 0.429 141 N N 3.721 122.416 118.700 -0.010 0.000 2.416 141 N HA 0.344 5.085 4.740 0.001 0.000 0.276 141 N C -1.469 174.041 175.510 0.000 0.000 1.261 141 N CA -0.397 52.653 53.050 -0.001 0.000 0.790 141 N CB 2.277 40.764 38.487 0.001 0.000 1.554 141 N HN 0.827 nan 8.380 nan 0.000 0.481 142 D N 2.021 122.413 120.400 -0.014 0.000 2.696 142 D HA 0.265 4.905 4.640 0.001 0.000 0.269 142 D C -0.630 175.647 176.300 -0.039 0.000 1.319 142 D CA -0.128 53.846 54.000 -0.043 0.000 0.826 142 D CB -0.029 40.727 40.800 -0.073 0.000 1.086 142 D HN 0.296 nan 8.370 nan 0.000 0.481 143 L N 0.589 121.805 121.223 -0.013 0.000 2.309 143 L HA 0.451 4.792 4.340 0.001 0.000 0.261 143 L C -1.576 175.299 176.870 0.008 0.000 1.021 143 L CA -2.153 52.682 54.840 -0.008 0.000 0.823 143 L CB 2.607 44.661 42.059 -0.007 0.000 1.366 143 L HN -0.339 nan 8.230 nan 0.000 0.423 144 P HA -0.128 nan 4.420 nan 0.000 0.216 144 P C 0.329 177.635 177.300 0.009 0.000 1.150 144 P CA 0.964 64.076 63.100 0.019 0.000 0.837 144 P CB -0.239 31.471 31.700 0.018 0.000 0.786 145 L N 0.082 121.302 121.223 -0.004 0.000 2.694 145 L HA 0.312 4.653 4.340 0.001 0.000 0.287 145 L C 1.253 178.105 176.870 -0.030 0.000 1.249 145 L CA 0.142 54.969 54.840 -0.021 0.000 1.177 145 L CB -1.878 40.167 42.059 -0.023 0.000 1.435 145 L HN -0.170 nan 8.230 nan 0.000 0.440 146 G N 2.342 111.118 108.800 -0.039 0.000 2.991 146 G HA2 0.031 3.992 3.960 0.001 0.000 0.262 146 G HA3 0.031 3.992 3.960 0.001 0.000 0.262 146 G C 1.161 175.984 174.900 -0.129 0.000 0.765 146 G CA -0.487 44.575 45.100 -0.063 0.000 2.051 146 G HN 0.498 nan 8.290 nan 0.000 0.602 147 R N 0.993 121.432 120.500 -0.100 0.000 2.115 147 R HA -0.081 4.260 4.340 0.001 0.000 0.226 147 R C 2.189 178.399 176.300 -0.151 0.000 1.100 147 R CA 1.135 57.164 56.100 -0.119 0.000 0.980 147 R CB -0.749 29.506 30.300 -0.076 0.000 0.875 147 R HN 0.850 nan 8.270 nan 0.000 0.445 148 N N 0.695 119.322 118.700 -0.122 0.000 2.348 148 N HA -0.122 4.618 4.740 0.001 0.000 0.185 148 N C 1.636 177.003 175.510 -0.238 0.000 1.019 148 N CA 0.899 53.887 53.050 -0.103 0.000 0.880 148 N CB -0.117 38.356 38.487 -0.023 0.000 0.965 148 N HN 0.079 nan 8.380 nan 0.000 0.437 149 A N 1.499 123.963 122.820 -0.594 0.000 1.902 149 A HA -0.223 4.098 4.320 0.001 0.000 0.217 149 A C 2.006 179.196 177.584 -0.657 0.000 1.181 149 A CA 1.808 52.957 52.037 -1.481 0.000 0.623 149 A CB -0.547 17.370 19.000 -1.804 0.000 0.818 149 A HN 0.408 nan 8.150 nan 0.000 0.443 150 D N -0.500 119.657 120.400 -0.406 0.000 2.084 150 D HA -0.184 4.457 4.640 0.001 0.000 0.199 150 D C 1.928 178.140 176.300 -0.147 0.000 0.981 150 D CA 1.445 55.295 54.000 -0.250 0.000 0.841 150 D CB -0.412 40.265 40.800 -0.205 0.000 0.997 150 D HN 0.320 nan 8.370 nan 0.000 0.454 151 E N -0.038 120.096 120.200 -0.109 0.000 2.113 151 E HA -0.256 4.094 4.350 0.001 0.000 0.210 151 E C 2.134 178.750 176.600 0.026 0.000 1.040 151 E CA 1.269 57.647 56.400 -0.038 0.000 0.847 151 E CB -0.409 29.282 29.700 -0.015 0.000 0.755 151 E HN 0.286 nan 8.360 nan 0.000 0.459 152 M N 0.155 119.805 119.600 0.082 0.000 2.082 152 M HA -0.215 4.265 4.480 0.001 0.000 0.258 152 M C 2.535 178.970 176.300 0.224 0.000 1.069 152 M CA 1.076 56.494 55.300 0.197 0.000 1.102 152 M CB -1.143 31.620 32.600 0.273 0.000 1.336 152 M HN 0.235 nan 8.290 nan 0.000 0.404 153 L N 0.088 121.422 121.223 0.185 0.000 2.079 153 L HA -0.183 4.158 4.340 0.001 0.000 0.210 153 L C 2.503 179.297 176.870 -0.126 0.000 1.081 153 L CA 1.883 56.646 54.840 -0.127 0.000 0.752 153 L CB -0.733 41.012 42.059 -0.523 0.000 0.896 153 L HN 0.241 nan 8.230 nan 0.000 0.433 154 R N -1.450 118.998 120.500 -0.087 0.000 2.075 154 R HA -0.127 4.214 4.340 0.001 0.000 0.232 154 R C 2.140 178.398 176.300 -0.069 0.000 1.126 154 R CA 1.567 57.616 56.100 -0.085 0.000 0.963 154 R CB -0.102 30.157 30.300 -0.070 0.000 0.858 154 R HN 0.317 nan 8.270 nan 0.000 0.435 155 M N 0.047 119.625 119.600 -0.036 0.000 2.117 155 M HA -0.122 4.359 4.480 0.001 0.000 0.262 155 M C 2.248 178.514 176.300 -0.055 0.000 1.065 155 M CA 1.168 56.437 55.300 -0.051 0.000 1.114 155 M CB -0.507 32.093 32.600 -0.000 0.000 1.361 155 M HN 0.060 nan 8.290 nan 0.000 0.408 156 V N 0.892 120.760 119.914 -0.076 0.000 2.568 156 V HA -0.264 3.857 4.120 0.001 0.000 0.253 156 V C 1.931 177.951 176.094 -0.124 0.000 1.072 156 V CA 1.627 63.814 62.300 -0.189 0.000 1.084 156 V CB -0.826 30.819 31.823 -0.296 0.000 0.676 156 V HN 0.391 nan 8.190 nan 0.000 0.469 157 D N 0.644 120.964 120.400 -0.133 0.000 2.106 157 D HA -0.050 4.590 4.640 0.001 0.000 0.203 157 D C 2.333 178.519 176.300 -0.190 0.000 0.977 157 D CA 1.495 55.368 54.000 -0.211 0.000 0.844 157 D CB -0.355 40.306 40.800 -0.232 0.000 1.002 157 D HN 0.413 nan 8.370 nan 0.000 0.461 158 A N 1.531 124.304 122.820 -0.079 0.000 1.927 158 A HA -0.203 4.118 4.320 0.001 0.000 0.220 158 A C 2.311 179.950 177.584 0.092 0.000 1.185 158 A CA 1.251 53.303 52.037 0.025 0.000 0.639 158 A CB -1.000 17.984 19.000 -0.027 0.000 0.820 158 A HN 0.253 nan 8.150 nan 0.000 0.451 159 L N -1.351 119.909 121.223 0.061 0.000 2.027 159 L HA -0.130 4.211 4.340 0.001 0.000 0.206 159 L C 2.174 179.170 176.870 0.210 0.000 1.074 159 L CA 1.086 56.020 54.840 0.158 0.000 0.745 159 L CB -0.179 41.960 42.059 0.133 0.000 0.898 159 L HN 0.315 nan 8.230 nan 0.000 0.433 160 L N -0.954 120.349 121.223 0.134 0.000 2.291 160 L HA -0.175 4.166 4.340 0.001 0.000 0.214 160 L C 2.207 179.203 176.870 0.211 0.000 1.120 160 L CA 1.572 56.502 54.840 0.149 0.000 0.799 160 L CB -1.109 41.011 42.059 0.102 0.000 0.925 160 L HN 0.319 nan 8.230 nan 0.000 0.446 161 H N -2.461 116.719 119.070 0.182 0.000 2.276 161 H HA -0.168 4.389 4.556 0.001 0.000 0.307 161 H C 2.041 177.388 175.328 0.031 0.000 1.061 161 H CA 1.174 57.376 56.048 0.257 0.000 1.336 161 H CB -0.065 29.909 29.762 0.353 0.000 1.396 161 H HN 0.191 nan 8.280 nan 0.000 0.503 162 F N 2.159 122.123 119.950 0.023 0.000 2.115 162 F HA -0.276 4.252 4.527 0.002 0.000 0.300 162 F C 2.341 178.101 175.800 -0.068 0.000 1.092 162 F CA 1.921 59.852 58.000 -0.114 0.000 1.245 162 F CB -0.277 38.697 39.000 -0.043 0.000 0.995 162 F HN 0.155 nan 8.300 nan 0.000 0.481 163 E N -0.507 119.679 120.200 -0.023 0.000 2.153 163 E HA -0.178 4.173 4.350 0.001 0.000 0.194 163 E C 1.877 178.412 176.600 -0.108 0.000 0.988 163 E CA 1.076 57.413 56.400 -0.105 0.000 0.811 163 E CB 0.041 29.787 29.700 0.077 0.000 0.746 163 E HN 0.441 nan 8.360 nan 0.000 0.466 164 E N 0.181 120.375 120.200 -0.010 0.000 2.551 164 E HA -0.067 4.283 4.350 0.001 0.000 0.286 164 E C 1.494 178.095 176.600 0.000 0.000 0.719 164 E CA 0.573 57.005 56.400 0.055 0.000 1.509 164 E CB -0.860 28.968 29.700 0.212 0.000 1.531 164 E HN 0.452 nan 8.360 nan 0.000 0.526 165 H N 1.190 120.253 119.070 -0.011 0.000 2.711 165 H HA 0.139 4.695 4.556 0.001 0.000 0.288 165 H C 0.842 176.145 175.328 -0.042 0.000 1.102 165 H CA 0.843 56.875 56.048 -0.027 0.000 1.212 165 H CB -1.342 28.404 29.762 -0.027 0.000 1.282 165 H HN 0.349 nan 8.280 nan 0.000 0.642 166 G N 0.892 109.477 108.800 -0.358 0.000 2.649 166 G HA2 -0.344 3.617 3.960 0.001 0.000 0.281 166 G HA3 -0.344 3.617 3.960 0.001 0.000 0.281 166 G C -0.371 174.354 174.900 -0.291 0.000 1.325 166 G CA 0.233 45.080 45.100 -0.422 0.000 0.916 166 G HN 0.742 nan 8.290 nan 0.000 0.562 167 E N -0.900 119.294 120.200 -0.010 0.000 2.197 167 E HA 0.568 4.918 4.350 0.001 0.000 0.281 167 E C -0.537 176.105 176.600 0.070 0.000 0.995 167 E CA -0.538 55.963 56.400 0.168 0.000 0.808 167 E CB 1.602 31.524 29.700 0.369 0.000 1.093 167 E HN 0.889 nan 8.360 nan 0.000 0.394 168 V N 4.114 124.062 119.914 0.058 0.000 3.155 168 V HA 0.753 4.874 4.120 0.001 0.000 0.313 168 V C -0.725 175.385 176.094 0.027 0.000 1.162 168 V CA -0.019 62.318 62.300 0.063 0.000 1.048 168 V CB 1.685 33.564 31.823 0.093 0.000 1.092 168 V HN 1.129 nan 8.190 nan 0.000 0.447 169 C N 0.846 120.162 119.300 0.028 0.000 3.056 169 C HA 0.496 4.957 4.460 0.001 0.000 0.336 169 C C -2.958 172.049 174.990 0.028 0.000 1.356 169 C CA -1.047 57.964 59.018 -0.012 0.000 1.216 169 C CB -0.017 27.658 27.740 -0.108 0.000 1.391 169 C HN 0.836 nan 8.230 nan 0.000 0.445 170 P HA 0.084 nan 4.420 nan 0.000 0.191 170 P C 1.146 178.518 177.300 0.121 0.000 0.906 170 P CA 1.724 64.861 63.100 0.062 0.000 1.011 170 P CB -0.470 31.263 31.700 0.055 0.000 1.090 171 A N 3.713 126.587 122.820 0.089 0.000 2.117 171 A HA -0.173 4.148 4.320 0.001 0.000 0.224 171 A C 1.868 179.515 177.584 0.105 0.000 1.167 171 A CA 1.983 54.074 52.037 0.090 0.000 0.664 171 A CB -0.687 18.348 19.000 0.059 0.000 0.811 171 A HN 0.582 nan 8.150 nan 0.000 0.470 172 G N -3.671 105.201 108.800 0.119 0.000 3.959 172 G HA2 0.258 4.219 3.960 0.001 0.000 0.298 172 G HA3 0.258 4.219 3.960 0.001 0.000 0.298 172 G C 0.471 175.470 174.900 0.165 0.000 1.211 172 G CA 0.251 45.415 45.100 0.107 0.000 1.001 172 G HN 0.552 nan 8.290 nan 0.000 0.561 173 W N 0.365 121.671 121.300 0.010 0.000 2.640 173 W HA 0.311 4.972 4.660 0.001 0.000 0.268 173 W C 1.827 178.352 176.519 0.011 0.000 1.263 173 W CA 0.537 57.888 57.345 0.011 0.000 1.344 173 W CB 0.551 30.019 29.460 0.013 0.000 1.093 173 W HN 0.116 nan 8.180 nan 0.000 0.603 174 R N -0.349 120.088 120.500 -0.105 0.000 2.650 174 R HA 0.129 4.470 4.340 0.001 0.000 0.212 174 R C 0.266 176.490 176.300 -0.128 0.000 0.904 174 R CA 0.534 56.464 56.100 -0.284 0.000 1.021 174 R CB -0.199 29.901 30.300 -0.334 0.000 1.519 174 R HN -0.036 nan 8.270 nan 0.000 0.639 175 K N 0.000 120.378 120.400 -0.037 0.000 2.780 175 K HA 0.000 4.321 4.320 0.001 0.000 0.191 175 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 175 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543