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 1hga_1_C 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 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 6.262 127.502 121.223 0.029 0.000 2.361 2 L HA 0.518 4.876 4.340 0.030 0.000 0.278 2 L C 0.975 177.856 176.870 0.017 0.000 1.113 2 L CA 0.458 55.318 54.840 0.034 0.000 0.849 2 L CB 1.340 43.434 42.059 0.060 0.000 1.155 2 L HN 0.855 nan 8.230 nan 0.000 0.452 3 S N 2.927 118.634 115.700 0.011 0.000 2.669 3 S HA 0.399 4.887 4.470 0.030 0.000 0.270 3 S C -1.865 172.735 174.600 -0.001 0.000 1.225 3 S CA -1.273 56.929 58.200 0.003 0.000 0.991 3 S CB 1.316 64.516 63.200 0.000 0.000 0.987 3 S HN 0.376 nan 8.310 nan 0.000 0.552 4 P HA -0.027 nan 4.420 nan 0.000 0.218 4 P C 1.403 178.696 177.300 -0.011 0.000 1.148 4 P CA 1.778 64.873 63.100 -0.008 0.000 0.822 4 P CB -0.190 31.507 31.700 -0.006 0.000 0.784 5 A N -0.373 122.442 122.820 -0.008 0.000 1.897 5 A HA -0.177 4.161 4.320 0.030 0.000 0.215 5 A C 2.006 179.584 177.584 -0.011 0.000 1.181 5 A CA 1.734 53.766 52.037 -0.009 0.000 0.620 5 A CB -1.241 17.754 19.000 -0.008 0.000 0.821 5 A HN 0.067 nan 8.150 nan 0.000 0.443 6 D N 0.116 120.512 120.400 -0.007 0.000 2.084 6 D HA -0.136 4.522 4.640 0.030 0.000 0.194 6 D C 1.941 178.224 176.300 -0.028 0.000 0.990 6 D CA 1.505 55.504 54.000 -0.002 0.000 0.826 6 D CB -0.287 40.523 40.800 0.016 0.000 0.971 6 D HN 0.474 nan 8.370 nan 0.000 0.453 7 K N 0.067 120.446 120.400 -0.035 0.000 2.026 7 K HA -0.079 4.259 4.320 0.030 0.000 0.208 7 K C 2.243 178.799 176.600 -0.073 0.000 1.048 7 K CA 1.279 57.523 56.287 -0.072 0.000 0.929 7 K CB -0.287 32.183 32.500 -0.050 0.000 0.713 7 K HN 0.035 nan 8.250 nan 0.000 0.439 8 T N 1.529 116.059 114.554 -0.041 0.000 2.720 8 T HA -0.107 4.261 4.350 0.030 0.000 0.268 8 T C 1.579 176.265 174.700 -0.023 0.000 1.037 8 T CA 1.382 63.465 62.100 -0.028 0.000 1.144 8 T CB -0.242 68.616 68.868 -0.016 0.000 0.864 8 T HN 0.195 nan 8.240 nan 0.000 0.444 9 N N 1.030 119.717 118.700 -0.021 0.000 2.244 9 N HA -0.072 4.686 4.740 0.030 0.000 0.183 9 N C 2.121 177.627 175.510 -0.007 0.000 1.016 9 N CA 1.234 54.281 53.050 -0.005 0.000 0.866 9 N CB -0.524 37.963 38.487 -0.000 0.000 0.980 9 N HN 0.477 nan 8.380 nan 0.000 0.430 10 V N -0.804 119.069 119.914 -0.069 0.000 2.488 10 V HA -0.015 4.122 4.120 0.030 0.000 0.246 10 V C 1.931 177.985 176.094 -0.066 0.000 1.046 10 V CA 1.156 63.374 62.300 -0.136 0.000 1.053 10 V CB -0.437 31.114 31.823 -0.453 0.000 0.679 10 V HN 0.050 nan 8.190 nan 0.000 0.458 11 K N 1.192 121.549 120.400 -0.072 0.000 2.063 11 K HA -0.062 4.275 4.320 0.030 0.000 0.208 11 K C 2.458 179.094 176.600 0.060 0.000 1.048 11 K CA 1.623 57.909 56.287 -0.002 0.000 0.928 11 K CB -0.597 31.888 32.500 -0.025 0.000 0.713 11 K HN 0.626 nan 8.250 nan 0.000 0.442 12 A N 1.877 124.722 122.820 0.041 0.000 1.834 12 A HA -0.186 4.152 4.320 0.030 0.000 0.216 12 A C 2.464 180.097 177.584 0.081 0.000 1.203 12 A CA 2.173 54.240 52.037 0.050 0.000 0.621 12 A CB -1.083 17.938 19.000 0.036 0.000 0.841 12 A HN 0.336 nan 8.150 nan 0.000 0.446 13 A N -1.729 121.157 122.820 0.109 0.000 1.873 13 A HA -0.257 4.081 4.320 0.030 0.000 0.218 13 A C 2.204 179.892 177.584 0.174 0.000 1.193 13 A CA 1.671 53.800 52.037 0.153 0.000 0.629 13 A CB -1.098 18.022 19.000 0.200 0.000 0.826 13 A HN 0.837 nan 8.150 nan 0.000 0.447 14 W N 0.389 121.701 121.300 0.020 0.000 2.358 14 W HA -0.137 4.542 4.660 0.031 0.000 0.303 14 W C 2.285 178.824 176.519 0.033 0.000 1.208 14 W CA 1.541 58.902 57.345 0.028 0.000 1.274 14 W CB -0.524 28.920 29.460 -0.028 0.000 1.138 14 W HN 0.423 nan 8.180 nan 0.000 0.515 15 G N 0.809 109.668 108.800 0.099 0.000 2.469 15 G HA2 -0.293 3.685 3.960 0.030 0.000 0.219 15 G HA3 -0.293 3.685 3.960 0.030 0.000 0.219 15 G C 1.526 176.402 174.900 -0.040 0.000 1.150 15 G CA 0.841 45.953 45.100 0.020 0.000 0.763 15 G HN 0.051 nan 8.290 nan 0.000 0.561 16 K N 0.321 120.710 120.400 -0.019 0.000 2.442 16 K HA 0.083 4.421 4.320 0.030 0.000 0.198 16 K C 2.469 179.052 176.600 -0.028 0.000 1.042 16 K CA 0.210 56.493 56.287 -0.007 0.000 0.958 16 K CB -0.221 32.294 32.500 0.025 0.000 0.766 16 K HN 0.319 nan 8.250 nan 0.000 0.474 17 V N 0.379 120.197 119.914 -0.161 0.000 2.379 17 V HA -0.146 3.992 4.120 0.030 0.000 0.245 17 V C 1.919 177.895 176.094 -0.197 0.000 1.044 17 V CA 1.625 63.796 62.300 -0.216 0.000 1.036 17 V CB -0.954 30.448 31.823 -0.703 0.000 0.664 17 V HN 0.549 nan 8.190 nan 0.000 0.453 18 G N 0.674 109.326 108.800 -0.247 0.000 2.699 18 G HA2 -0.448 3.529 3.960 0.030 0.000 0.347 18 G HA3 -0.448 3.529 3.960 0.030 0.000 0.347 18 G C 1.305 176.053 174.900 -0.253 0.000 1.225 18 G CA 1.226 46.215 45.100 -0.185 0.000 0.973 18 G HN 1.080 nan 8.290 nan 0.000 0.551 19 A N -0.875 121.770 122.820 -0.293 0.000 2.168 19 A HA 0.156 4.494 4.320 0.030 0.000 0.215 19 A C 1.757 178.943 177.584 -0.663 0.000 1.152 19 A CA 1.897 53.665 52.037 -0.449 0.000 0.716 19 A CB -0.434 18.281 19.000 -0.475 0.000 0.794 19 A HN 0.757 nan 8.150 nan 0.000 0.465 20 H N -1.177 117.591 119.070 -0.503 0.000 2.551 20 H HA 0.318 4.892 4.556 0.030 0.000 0.271 20 H C 2.231 176.992 175.328 -0.946 0.000 0.984 20 H CA 0.521 56.073 56.048 -0.826 0.000 1.164 20 H CB -0.039 28.878 29.762 -1.408 0.000 1.437 20 H HN 0.534 nan 8.280 nan 0.000 0.550 21 A N 1.509 124.002 122.820 -0.544 0.000 1.884 21 A HA -0.218 4.120 4.320 0.030 0.000 0.219 21 A C 2.751 180.242 177.584 -0.155 0.000 1.197 21 A CA 1.984 53.823 52.037 -0.330 0.000 0.637 21 A CB -1.311 17.575 19.000 -0.190 0.000 0.827 21 A HN 0.471 nan 8.150 nan 0.000 0.450 22 G N -0.773 107.941 108.800 -0.144 0.000 2.491 22 G HA2 -0.270 3.708 3.960 0.030 0.000 0.218 22 G HA3 -0.270 3.708 3.960 0.030 0.000 0.218 22 G C 1.358 176.221 174.900 -0.061 0.000 1.180 22 G CA 1.446 46.505 45.100 -0.068 0.000 0.774 22 G HN 0.515 nan 8.290 nan 0.000 0.562 23 E N 0.034 120.151 120.200 -0.139 0.000 2.085 23 E HA -0.084 4.283 4.350 0.030 0.000 0.194 23 E C 2.298 178.918 176.600 0.034 0.000 0.994 23 E CA 0.862 57.219 56.400 -0.072 0.000 0.801 23 E CB -0.437 29.203 29.700 -0.100 0.000 0.743 23 E HN 0.572 nan 8.360 nan 0.000 0.453 24 Y N -0.103 120.121 120.300 -0.126 0.000 2.263 24 Y HA 0.075 4.642 4.550 0.029 0.000 0.292 24 Y C 2.421 178.281 175.900 -0.066 0.000 1.130 24 Y CA 0.890 58.884 58.100 -0.176 0.000 1.179 24 Y CB -1.228 37.099 38.460 -0.221 0.000 0.998 24 Y HN 0.106 nan 8.280 nan 0.000 0.532 25 G N -0.247 108.637 108.800 0.140 0.000 2.421 25 G HA2 -0.200 3.777 3.960 0.030 0.000 0.216 25 G HA3 -0.200 3.777 3.960 0.030 0.000 0.216 25 G C 1.938 176.874 174.900 0.059 0.000 1.171 25 G CA 1.189 46.352 45.100 0.106 0.000 0.775 25 G HN 0.448 nan 8.290 nan 0.000 0.543 26 A N 0.377 123.233 122.820 0.061 0.000 1.968 26 A HA 0.073 4.411 4.320 0.030 0.000 0.217 26 A C 2.126 179.738 177.584 0.047 0.000 1.169 26 A CA 1.871 53.947 52.037 0.066 0.000 0.638 26 A CB -0.321 18.727 19.000 0.080 0.000 0.812 26 A HN 0.497 nan 8.150 nan 0.000 0.446 27 E N 0.058 120.285 120.200 0.045 0.000 2.072 27 E HA -0.070 4.298 4.350 0.030 0.000 0.190 27 E C 2.135 178.721 176.600 -0.023 0.000 0.982 27 E CA 0.886 57.298 56.400 0.020 0.000 0.803 27 E CB -0.249 29.473 29.700 0.036 0.000 0.755 27 E HN 0.500 nan 8.360 nan 0.000 0.453 28 A N 1.292 124.098 122.820 -0.023 0.000 1.883 28 A HA -0.186 4.152 4.320 0.030 0.000 0.217 28 A C 2.217 179.725 177.584 -0.126 0.000 1.186 28 A CA 1.384 53.388 52.037 -0.056 0.000 0.624 28 A CB -0.771 18.219 19.000 -0.017 0.000 0.822 28 A HN 0.322 nan 8.150 nan 0.000 0.444 29 L N -1.089 120.043 121.223 -0.152 0.000 2.046 29 L HA -0.196 4.162 4.340 0.030 0.000 0.208 29 L C 2.681 179.295 176.870 -0.427 0.000 1.077 29 L CA 1.800 56.413 54.840 -0.379 0.000 0.747 29 L CB -0.502 41.407 42.059 -0.249 0.000 0.896 29 L HN 0.541 nan 8.230 nan 0.000 0.432 30 E N 0.255 120.386 120.200 -0.114 0.000 2.110 30 E HA -0.221 4.146 4.350 0.030 0.000 0.193 30 E C 2.361 178.940 176.600 -0.036 0.000 0.988 30 E CA 1.014 57.419 56.400 0.008 0.000 0.804 30 E CB 0.144 29.848 29.700 0.007 0.000 0.745 30 E HN 0.378 nan 8.360 nan 0.000 0.458 31 R N -0.021 120.431 120.500 -0.079 0.000 2.092 31 R HA -0.098 4.260 4.340 0.030 0.000 0.231 31 R C 2.492 178.761 176.300 -0.051 0.000 1.119 31 R CA 1.512 57.569 56.100 -0.071 0.000 0.970 31 R CB -0.277 29.979 30.300 -0.074 0.000 0.864 31 R HN 0.304 nan 8.270 nan 0.000 0.440 32 M N 0.061 119.616 119.600 -0.074 0.000 2.099 32 M HA -0.139 4.359 4.480 0.030 0.000 0.262 32 M C 1.257 177.605 176.300 0.079 0.000 1.067 32 M CA 1.759 57.089 55.300 0.050 0.000 1.124 32 M CB -0.020 32.503 32.600 -0.128 0.000 1.353 32 M HN 0.005 nan 8.290 nan 0.000 0.410 33 F N 0.819 120.802 119.950 0.055 0.000 2.216 33 F HA -0.149 4.394 4.527 0.027 0.000 0.300 33 F C 2.065 177.867 175.800 0.003 0.000 1.085 33 F CA 1.210 59.226 58.000 0.027 0.000 1.326 33 F CB -0.894 38.092 39.000 -0.024 0.000 1.027 33 F HN 0.185 nan 8.300 nan 0.000 0.497 34 L N -1.803 119.502 121.223 0.137 0.000 2.168 34 L HA -0.080 4.277 4.340 0.030 0.000 0.203 34 L C 2.360 179.168 176.870 -0.103 0.000 1.078 34 L CA 0.827 55.679 54.840 0.020 0.000 0.780 34 L CB -0.613 41.438 42.059 -0.014 0.000 0.939 34 L HN -0.032 nan 8.230 nan 0.000 0.451 35 S N -0.453 115.100 115.700 -0.245 0.000 2.395 35 S HA 0.031 4.519 4.470 0.030 0.000 0.225 35 S C 0.317 174.387 174.600 -0.883 0.000 1.027 35 S CA 0.882 58.675 58.200 -0.678 0.000 0.965 35 S CB 0.034 62.610 63.200 -1.040 0.000 0.812 35 S HN 0.182 nan 8.310 nan 0.000 0.482 36 F N 1.120 121.115 119.950 0.075 0.000 2.550 36 F HA 0.398 4.943 4.527 0.031 0.000 0.348 36 F C -2.209 173.670 175.800 0.132 0.000 1.219 36 F CA -2.537 55.517 58.000 0.089 0.000 1.203 36 F CB 0.993 40.039 39.000 0.077 0.000 1.436 36 F HN -0.043 nan 8.300 nan 0.000 0.541 37 P HA -0.185 nan 4.420 nan 0.000 0.220 37 P C 1.692 179.107 177.300 0.192 0.000 1.144 37 P CA 1.614 64.822 63.100 0.180 0.000 0.800 37 P CB -0.212 31.546 31.700 0.097 0.000 0.772 38 T N -3.516 111.162 114.554 0.207 0.000 2.995 38 T HA -0.112 4.256 4.350 0.030 0.000 0.269 38 T C 1.683 176.525 174.700 0.236 0.000 1.091 38 T CA 1.764 63.967 62.100 0.172 0.000 1.128 38 T CB -1.689 67.269 68.868 0.151 0.000 0.891 38 T HN 0.243 nan 8.240 nan 0.000 0.492 39 T N -0.114 114.650 114.554 0.349 0.000 2.962 39 T HA 0.053 4.421 4.350 0.030 0.000 0.270 39 T C 1.792 176.867 174.700 0.626 0.000 1.088 39 T CA 0.747 63.144 62.100 0.495 0.000 1.127 39 T CB -0.453 68.658 68.868 0.406 0.000 0.883 39 T HN 0.440 nan 8.240 nan 0.000 0.493 40 K N 1.371 122.020 120.400 0.415 0.000 2.283 40 K HA -0.033 4.305 4.320 0.030 0.000 0.202 40 K C 2.592 179.269 176.600 0.128 0.000 1.048 40 K CA 1.456 57.862 56.287 0.198 0.000 0.948 40 K CB -0.432 32.067 32.500 -0.000 0.000 0.742 40 K HN 0.660 nan 8.250 nan 0.000 0.458 41 T N -1.642 112.932 114.554 0.032 0.000 2.996 41 T HA -0.182 4.186 4.350 0.030 0.000 0.271 41 T C 1.358 175.867 174.700 -0.319 0.000 1.126 41 T CA 1.061 63.050 62.100 -0.186 0.000 1.103 41 T CB -0.296 68.388 68.868 -0.305 0.000 0.870 41 T HN 0.184 nan 8.240 nan 0.000 0.528 42 Y N -0.198 120.126 120.300 0.041 0.000 2.478 42 Y HA 0.430 4.993 4.550 0.021 0.000 0.261 42 Y C 0.509 176.120 175.900 -0.482 0.000 1.127 42 Y CA -0.926 57.056 58.100 -0.197 0.000 1.288 42 Y CB 0.322 38.633 38.460 -0.250 0.000 1.084 42 Y HN 0.256 nan 8.280 nan 0.000 0.530 43 F N -0.024 119.888 119.950 -0.063 0.000 2.761 43 F HA 0.367 4.913 4.527 0.032 0.000 0.367 43 F C -1.868 173.781 175.800 -0.252 0.000 1.386 43 F CA -2.455 55.311 58.000 -0.391 0.000 1.177 43 F CB 0.423 38.969 39.000 -0.756 0.000 1.092 43 F HN -0.132 nan 8.300 nan 0.000 0.517 44 P HA -0.189 nan 4.420 nan 0.000 0.222 44 P C 1.173 178.556 177.300 0.139 0.000 1.147 44 P CA 1.649 64.799 63.100 0.085 0.000 0.790 44 P CB -0.174 31.566 31.700 0.068 0.000 0.780 45 H N -3.421 115.703 119.070 0.090 0.000 2.539 45 H HA 0.205 4.779 4.556 0.029 0.000 0.269 45 H C 0.069 175.598 175.328 0.335 0.000 0.980 45 H CA -0.492 55.652 56.048 0.159 0.000 1.152 45 H CB -0.574 29.273 29.762 0.142 0.000 1.407 45 H HN -0.008 nan 8.280 nan 0.000 0.564 46 F N 2.221 121.990 119.950 -0.301 0.000 2.432 46 F HA 0.245 4.792 4.527 0.034 0.000 0.329 46 F C 0.312 176.036 175.800 -0.126 0.000 1.076 46 F CA -1.948 55.920 58.000 -0.221 0.000 1.018 46 F CB 1.467 40.346 39.000 -0.202 0.000 1.201 46 F HN 0.057 nan 8.300 nan 0.000 0.489 47 D N 1.890 122.325 120.400 0.058 0.000 2.277 47 D HA 0.242 4.900 4.640 0.030 0.000 0.249 47 D C 0.166 176.476 176.300 0.018 0.000 1.134 47 D CA 0.068 54.076 54.000 0.013 0.000 0.863 47 D CB 0.630 41.422 40.800 -0.014 0.000 1.143 47 D HN 0.488 nan 8.370 nan 0.000 0.458 48 L N 2.694 123.901 121.223 -0.027 0.000 2.667 48 L HA 0.130 4.488 4.340 0.030 0.000 0.232 48 L C 0.749 177.619 176.870 -0.000 0.000 1.138 48 L CA -0.302 54.490 54.840 -0.080 0.000 0.921 48 L CB -0.356 41.529 42.059 -0.290 0.000 1.180 48 L HN 0.440 nan 8.230 nan 0.000 0.487 49 S N -1.523 114.192 115.700 0.025 0.000 2.576 49 S HA -0.019 4.469 4.470 0.030 0.000 0.272 49 S C 0.212 174.892 174.600 0.132 0.000 1.352 49 S CA -0.485 57.754 58.200 0.065 0.000 1.021 49 S CB 0.516 63.740 63.200 0.040 0.000 0.887 49 S HN 0.252 nan 8.310 nan 0.000 0.542 50 H N 1.143 120.229 119.070 0.026 0.000 3.070 50 H HA 0.289 4.863 4.556 0.030 0.000 0.313 50 H C 1.611 176.955 175.328 0.027 0.000 0.997 50 H CA 0.923 56.991 56.048 0.034 0.000 1.438 50 H CB -0.471 29.308 29.762 0.028 0.000 1.455 50 H HN 1.254 nan 8.280 nan 0.000 0.575 51 G N 3.683 112.723 108.800 0.399 0.000 2.153 51 G HA2 -0.298 3.680 3.960 0.030 0.000 0.252 51 G HA3 -0.298 3.680 3.960 0.030 0.000 0.252 51 G C 0.495 175.422 174.900 0.044 0.000 0.994 51 G CA 0.754 45.905 45.100 0.085 0.000 0.698 51 G HN 1.115 nan 8.290 nan 0.000 0.521 52 S N -0.455 115.289 115.700 0.072 0.000 2.568 52 S HA 0.590 5.078 4.470 0.030 0.000 0.282 52 S C 1.725 176.328 174.600 0.005 0.000 1.338 52 S CA 0.594 58.806 58.200 0.020 0.000 1.045 52 S CB 1.626 64.836 63.200 0.017 0.000 0.873 52 S HN 1.734 nan 8.310 nan 0.000 0.516 53 A N 2.460 125.257 122.820 -0.039 0.000 2.016 53 A HA 0.032 4.369 4.320 0.030 0.000 0.217 53 A C 2.285 179.810 177.584 -0.099 0.000 1.162 53 A CA 1.010 53.017 52.037 -0.050 0.000 0.662 53 A CB -0.705 18.262 19.000 -0.056 0.000 0.812 53 A HN 0.933 nan 8.150 nan 0.000 0.450 54 Q N -0.424 119.246 119.800 -0.217 0.000 2.046 54 Q HA -0.107 4.250 4.340 0.030 0.000 0.200 54 Q C 2.138 177.981 176.000 -0.261 0.000 0.975 54 Q CA 1.746 57.231 55.803 -0.530 0.000 0.836 54 Q CB -0.295 27.768 28.738 -1.124 0.000 0.896 54 Q HN 0.474 nan 8.270 nan 0.000 0.428 55 V N 1.354 121.262 119.914 -0.010 0.000 2.255 55 V HA -0.317 3.821 4.120 0.030 0.000 0.247 55 V C 2.099 178.309 176.094 0.193 0.000 1.051 55 V CA 1.926 64.381 62.300 0.258 0.000 1.018 55 V CB -0.567 31.412 31.823 0.259 0.000 0.641 55 V HN 0.318 nan 8.190 nan 0.000 0.445 56 K N 0.168 120.630 120.400 0.105 0.000 2.034 56 K HA -0.208 4.130 4.320 0.030 0.000 0.214 56 K C 2.254 178.903 176.600 0.080 0.000 1.051 56 K CA 1.843 58.178 56.287 0.079 0.000 0.931 56 K CB -0.860 31.666 32.500 0.043 0.000 0.715 56 K HN 0.575 nan 8.250 nan 0.000 0.446 57 G N 0.258 109.097 108.800 0.065 0.000 2.421 57 G HA2 -0.308 3.670 3.960 0.030 0.000 0.216 57 G HA3 -0.308 3.670 3.960 0.030 0.000 0.216 57 G C 1.322 176.321 174.900 0.165 0.000 1.171 57 G CA 1.328 46.476 45.100 0.080 0.000 0.775 57 G HN 0.360 nan 8.290 nan 0.000 0.543 58 H N 0.891 120.060 119.070 0.164 0.000 2.387 58 H HA -0.019 4.555 4.556 0.030 0.000 0.299 58 H C 2.686 178.137 175.328 0.204 0.000 1.099 58 H CA 1.746 57.967 56.048 0.288 0.000 1.315 58 H CB -0.565 29.547 29.762 0.583 0.000 1.380 58 H HN 0.254 nan 8.280 nan 0.000 0.513 59 G N 0.224 109.100 108.800 0.127 0.000 2.440 59 G HA2 -0.345 3.633 3.960 0.030 0.000 0.218 59 G HA3 -0.345 3.633 3.960 0.030 0.000 0.218 59 G C 1.728 176.640 174.900 0.020 0.000 1.154 59 G CA 0.923 46.052 45.100 0.048 0.000 0.767 59 G HN 0.451 nan 8.290 nan 0.000 0.552 60 K N 0.374 120.794 120.400 0.033 0.000 2.097 60 K HA -0.034 4.304 4.320 0.030 0.000 0.205 60 K C 2.490 179.110 176.600 0.033 0.000 1.050 60 K CA 1.217 57.523 56.287 0.033 0.000 0.938 60 K CB -0.143 32.376 32.500 0.032 0.000 0.718 60 K HN 0.208 nan 8.250 nan 0.000 0.442 61 K N 0.137 120.542 120.400 0.008 0.000 2.009 61 K HA -0.142 4.196 4.320 0.030 0.000 0.210 61 K C 1.992 178.586 176.600 -0.010 0.000 1.049 61 K CA 1.788 58.078 56.287 0.006 0.000 0.929 61 K CB -0.168 32.331 32.500 -0.002 0.000 0.714 61 K HN -0.038 nan 8.250 nan 0.000 0.440 62 V N 1.237 121.088 119.914 -0.105 0.000 2.255 62 V HA -0.306 3.832 4.120 0.030 0.000 0.247 62 V C 2.308 178.442 176.094 0.067 0.000 1.051 62 V CA 2.065 64.340 62.300 -0.041 0.000 1.018 62 V CB -0.873 30.885 31.823 -0.108 0.000 0.641 62 V HN 0.432 nan 8.190 nan 0.000 0.445 63 A N 0.208 123.096 122.820 0.112 0.000 1.869 63 A HA -0.349 3.989 4.320 0.030 0.000 0.218 63 A C 2.011 179.763 177.584 0.280 0.000 1.203 63 A CA 2.479 54.671 52.037 0.257 0.000 0.638 63 A CB -0.957 18.156 19.000 0.188 0.000 0.831 63 A HN 0.552 nan 8.150 nan 0.000 0.450 64 D N -0.258 120.246 120.400 0.172 0.000 2.133 64 D HA -0.098 4.559 4.640 0.030 0.000 0.195 64 D C 2.212 178.596 176.300 0.139 0.000 0.997 64 D CA 1.685 55.779 54.000 0.157 0.000 0.840 64 D CB -0.509 40.354 40.800 0.104 0.000 0.947 64 D HN 0.463 nan 8.370 nan 0.000 0.452 65 A N 0.387 123.268 122.820 0.103 0.000 1.933 65 A HA -0.136 4.201 4.320 0.030 0.000 0.218 65 A C 2.078 179.690 177.584 0.047 0.000 1.175 65 A CA 0.825 52.907 52.037 0.076 0.000 0.628 65 A CB -0.488 18.552 19.000 0.066 0.000 0.814 65 A HN 0.138 nan 8.150 nan 0.000 0.444 66 L N -0.234 121.003 121.223 0.023 0.000 2.046 66 L HA -0.108 4.250 4.340 0.030 0.000 0.208 66 L C 2.660 179.399 176.870 -0.218 0.000 1.077 66 L CA 2.362 57.117 54.840 -0.140 0.000 0.747 66 L CB -1.557 40.355 42.059 -0.245 0.000 0.896 66 L HN 0.365 nan 8.230 nan 0.000 0.432 67 T N -0.727 113.844 114.554 0.029 0.000 2.759 67 T HA -0.203 4.165 4.350 0.030 0.000 0.269 67 T C 1.695 176.445 174.700 0.083 0.000 1.042 67 T CA 1.613 63.813 62.100 0.166 0.000 1.140 67 T CB -0.262 68.853 68.868 0.410 0.000 0.864 67 T HN 0.360 nan 8.240 nan 0.000 0.455 68 N N 1.134 119.902 118.700 0.114 0.000 2.270 68 N HA 0.034 4.792 4.740 0.030 0.000 0.181 68 N C 1.846 177.488 175.510 0.221 0.000 1.016 68 N CA 1.185 54.349 53.050 0.191 0.000 0.870 68 N CB -0.310 38.284 38.487 0.178 0.000 0.979 68 N HN 0.324 nan 8.380 nan 0.000 0.431 69 A N 0.130 123.025 122.820 0.124 0.000 1.858 69 A HA -0.055 4.282 4.320 0.030 0.000 0.216 69 A C 2.345 180.013 177.584 0.140 0.000 1.190 69 A CA 1.680 53.821 52.037 0.172 0.000 0.617 69 A CB -0.988 18.115 19.000 0.173 0.000 0.827 69 A HN 0.166 nan 8.150 nan 0.000 0.443 70 V N 0.034 119.923 119.914 -0.042 0.000 2.332 70 V HA -0.269 3.868 4.120 0.030 0.000 0.248 70 V C 3.024 179.022 176.094 -0.160 0.000 1.055 70 V CA 1.996 64.138 62.300 -0.264 0.000 1.038 70 V CB -1.333 30.225 31.823 -0.442 0.000 0.651 70 V HN 0.616 nan 8.190 nan 0.000 0.450 71 A N -1.047 121.687 122.820 -0.143 0.000 1.933 71 A HA -0.172 4.166 4.320 0.030 0.000 0.218 71 A C 1.653 178.927 177.584 -0.516 0.000 1.175 71 A CA 1.372 53.220 52.037 -0.314 0.000 0.628 71 A CB -0.474 18.314 19.000 -0.355 0.000 0.814 71 A HN 0.715 nan 8.150 nan 0.000 0.444 72 H N -1.036 118.040 119.070 0.010 0.000 2.507 72 H HA 0.245 4.819 4.556 0.030 0.000 0.281 72 H C 1.286 176.628 175.328 0.023 0.000 1.160 72 H CA 0.033 56.090 56.048 0.015 0.000 0.981 72 H CB 0.128 29.903 29.762 0.020 0.000 1.665 72 H HN 0.211 nan 8.280 nan 0.000 0.554 73 V N 0.789 120.736 119.914 0.054 0.000 2.453 73 V HA -0.238 3.899 4.120 0.030 0.000 0.252 73 V C 1.409 177.544 176.094 0.068 0.000 1.068 73 V CA 2.075 64.411 62.300 0.059 0.000 1.070 73 V CB 0.072 31.872 31.823 -0.038 0.000 0.664 73 V HN 0.465 nan 8.190 nan 0.000 0.461 74 D N -0.946 119.487 120.400 0.055 0.000 2.340 74 D HA 0.023 4.681 4.640 0.030 0.000 0.220 74 D C 0.556 176.889 176.300 0.055 0.000 1.039 74 D CA 0.729 54.757 54.000 0.047 0.000 0.866 74 D CB 0.340 41.160 40.800 0.033 0.000 0.913 74 D HN 0.530 nan 8.370 nan 0.000 0.523 75 D N -0.452 119.995 120.400 0.079 0.000 2.914 75 D HA 0.112 4.770 4.640 0.030 0.000 0.349 75 D C 1.606 177.936 176.300 0.051 0.000 1.540 75 D CA -0.079 53.956 54.000 0.059 0.000 0.778 75 D CB 0.144 40.982 40.800 0.063 0.000 1.213 75 D HN -0.181 nan 8.370 nan 0.000 0.451 76 M N 0.140 119.775 119.600 0.059 0.000 2.089 76 M HA -0.099 4.399 4.480 0.030 0.000 0.257 76 M C -0.764 175.535 176.300 -0.002 0.000 1.071 76 M CA 1.882 57.207 55.300 0.043 0.000 1.096 76 M CB -1.534 31.088 32.600 0.036 0.000 1.330 76 M HN 0.097 nan 8.290 nan 0.000 0.403 77 P HA -0.172 nan 4.420 nan 0.000 0.216 77 P C 0.549 177.835 177.300 -0.024 0.000 1.157 77 P CA 1.721 64.807 63.100 -0.024 0.000 0.880 77 P CB -0.349 31.339 31.700 -0.020 0.000 0.791 78 N N -0.944 117.742 118.700 -0.024 0.000 2.250 78 N HA -0.006 4.752 4.740 0.030 0.000 0.181 78 N C 1.817 177.286 175.510 -0.070 0.000 1.017 78 N CA 0.911 53.938 53.050 -0.038 0.000 0.866 78 N CB -0.602 37.864 38.487 -0.035 0.000 0.985 78 N HN 0.022 nan 8.380 nan 0.000 0.429 79 A N 0.664 123.431 122.820 -0.087 0.000 1.972 79 A HA -0.006 4.331 4.320 0.030 0.000 0.219 79 A C 1.647 179.192 177.584 -0.066 0.000 1.169 79 A CA 1.036 52.982 52.037 -0.152 0.000 0.635 79 A CB -0.342 18.585 19.000 -0.122 0.000 0.810 79 A HN 0.222 nan 8.150 nan 0.000 0.446 80 L N 0.372 121.576 121.223 -0.033 0.000 2.769 80 L HA 0.045 4.403 4.340 0.030 0.000 0.240 80 L C 2.253 179.119 176.870 -0.008 0.000 1.163 80 L CA 0.591 55.422 54.840 -0.015 0.000 0.962 80 L CB -0.048 41.993 42.059 -0.029 0.000 1.258 80 L HN 0.534 nan 8.230 nan 0.000 0.513 81 S N 0.966 116.660 115.700 -0.011 0.000 2.359 81 S HA -0.280 4.208 4.470 0.030 0.000 0.223 81 S C 2.199 176.811 174.600 0.019 0.000 1.039 81 S CA 1.238 59.438 58.200 -0.000 0.000 1.042 81 S CB -0.360 62.839 63.200 -0.002 0.000 0.915 81 S HN 0.389 nan 8.310 nan 0.000 0.439 82 A N 1.428 124.264 122.820 0.025 0.000 1.940 82 A HA 0.053 4.391 4.320 0.030 0.000 0.219 82 A C 2.255 179.879 177.584 0.068 0.000 1.176 82 A CA 1.601 53.664 52.037 0.043 0.000 0.631 82 A CB -0.836 18.187 19.000 0.038 0.000 0.814 82 A HN 0.475 nan 8.150 nan 0.000 0.446 83 L N 0.093 121.368 121.223 0.086 0.000 2.109 83 L HA -0.072 4.286 4.340 0.030 0.000 0.207 83 L C 2.701 179.709 176.870 0.230 0.000 1.086 83 L CA 2.193 57.139 54.840 0.177 0.000 0.760 83 L CB -0.504 41.643 42.059 0.147 0.000 0.910 83 L HN 0.384 nan 8.230 nan 0.000 0.437 84 S N -0.902 114.851 115.700 0.089 0.000 2.368 84 S HA -0.158 4.329 4.470 0.030 0.000 0.224 84 S C 1.612 176.202 174.600 -0.018 0.000 1.029 84 S CA 1.144 59.369 58.200 0.042 0.000 0.988 84 S CB -0.411 62.778 63.200 -0.018 0.000 0.838 84 S HN 0.454 nan 8.310 nan 0.000 0.462 85 D N 1.461 121.837 120.400 -0.039 0.000 2.104 85 D HA -0.087 4.571 4.640 0.030 0.000 0.194 85 D C 1.973 178.179 176.300 -0.156 0.000 0.994 85 D CA 0.842 54.761 54.000 -0.135 0.000 0.830 85 D CB -0.407 40.431 40.800 0.062 0.000 0.959 85 D HN 0.208 nan 8.370 nan 0.000 0.452 86 L N 0.766 121.985 121.223 -0.008 0.000 1.989 86 L HA -0.219 4.139 4.340 0.030 0.000 0.211 86 L C 2.172 178.973 176.870 -0.113 0.000 1.071 86 L CA 1.993 56.812 54.840 -0.035 0.000 0.749 86 L CB -0.675 41.380 42.059 -0.008 0.000 0.890 86 L HN 0.048 nan 8.230 nan 0.000 0.431 87 H N -0.817 118.247 119.070 -0.010 0.000 2.357 87 H HA 0.042 4.614 4.556 0.027 0.000 0.301 87 H C 2.137 177.345 175.328 -0.201 0.000 1.082 87 H CA 1.501 57.584 56.048 0.058 0.000 1.342 87 H CB -0.465 29.488 29.762 0.318 0.000 1.389 87 H HN 0.505 nan 8.280 nan 0.000 0.511 88 A N 0.448 123.114 122.820 -0.257 0.000 1.898 88 A HA -0.166 4.172 4.320 0.030 0.000 0.216 88 A C 1.445 178.668 177.584 -0.601 0.000 1.181 88 A CA 1.738 53.295 52.037 -0.799 0.000 0.620 88 A CB -0.232 18.449 19.000 -0.532 0.000 0.819 88 A HN 0.473 nan 8.150 nan 0.000 0.442 89 H N -1.867 117.090 119.070 -0.187 0.000 2.654 89 H HA 0.206 4.778 4.556 0.026 0.000 0.264 89 H C 1.707 176.965 175.328 -0.117 0.000 0.954 89 H CA 1.180 57.144 56.048 -0.140 0.000 1.199 89 H CB 0.334 30.048 29.762 -0.079 0.000 1.446 89 H HN 0.586 nan 8.280 nan 0.000 0.516 90 K N 0.618 121.004 120.400 -0.022 0.000 2.309 90 K HA 0.139 4.476 4.320 0.030 0.000 0.210 90 K C 1.832 178.383 176.600 -0.081 0.000 1.114 90 K CA 0.041 56.303 56.287 -0.042 0.000 0.912 90 K CB 0.442 32.919 32.500 -0.038 0.000 1.198 90 K HN -0.007 nan 8.250 nan 0.000 0.471 91 L N 0.901 122.049 121.223 -0.125 0.000 1.988 91 L HA 0.006 4.364 4.340 0.030 0.000 0.207 91 L C 0.525 177.367 176.870 -0.046 0.000 1.071 91 L CA 1.054 55.819 54.840 -0.124 0.000 0.744 91 L CB -0.398 41.516 42.059 -0.243 0.000 0.893 91 L HN 0.261 nan 8.230 nan 0.000 0.433 92 R N -0.788 119.661 120.500 -0.085 0.000 3.336 92 R HA -0.124 4.234 4.340 0.030 0.000 0.260 92 R C -0.688 175.712 176.300 0.165 0.000 1.032 92 R CA -0.113 55.940 56.100 -0.078 0.000 0.693 92 R CB -2.270 27.990 30.300 -0.067 0.000 1.134 92 R HN 0.082 nan 8.270 nan 0.000 0.433 93 V N 1.036 121.049 119.914 0.165 0.000 2.585 93 V HA -0.023 4.115 4.120 0.030 0.000 0.296 93 V C 1.261 177.503 176.094 0.247 0.000 1.035 93 V CA -0.067 62.148 62.300 -0.141 0.000 1.084 93 V CB 1.003 32.559 31.823 -0.445 0.000 0.953 93 V HN 0.240 nan 8.190 nan 0.000 0.483 94 D N 6.538 127.078 120.400 0.233 0.000 2.487 94 D HA 0.025 4.683 4.640 0.030 0.000 0.243 94 D C -1.469 174.940 176.300 0.181 0.000 1.154 94 D CA -1.139 53.018 54.000 0.261 0.000 0.876 94 D CB 1.743 42.696 40.800 0.255 0.000 1.161 94 D HN 0.281 nan 8.370 nan 0.000 0.478 95 P HA -0.211 nan 4.420 nan 0.000 0.218 95 P C 1.480 178.853 177.300 0.123 0.000 1.152 95 P CA 0.534 63.667 63.100 0.056 0.000 0.857 95 P CB 0.196 31.798 31.700 -0.163 0.000 0.787 96 V N -0.652 119.301 119.914 0.064 0.000 2.867 96 V HA -0.255 3.883 4.120 0.030 0.000 0.260 96 V C 1.489 177.581 176.094 -0.003 0.000 1.099 96 V CA 2.098 64.413 62.300 0.025 0.000 1.122 96 V CB -1.260 30.576 31.823 0.022 0.000 0.708 96 V HN 0.125 nan 8.190 nan 0.000 0.490 97 N N -0.504 118.192 118.700 -0.007 0.000 2.354 97 N HA -0.010 4.748 4.740 0.030 0.000 0.179 97 N C 1.450 176.823 175.510 -0.229 0.000 1.021 97 N CA 1.233 54.200 53.050 -0.139 0.000 0.887 97 N CB -0.266 38.096 38.487 -0.209 0.000 0.974 97 N HN 0.540 nan 8.380 nan 0.000 0.437 98 F N 1.590 121.459 119.950 -0.136 0.000 2.202 98 F HA -0.110 4.431 4.527 0.023 0.000 0.301 98 F C 1.952 177.671 175.800 -0.135 0.000 1.082 98 F CA 1.055 58.967 58.000 -0.147 0.000 1.313 98 F CB -0.069 38.820 39.000 -0.185 0.000 1.024 98 F HN 0.013 nan 8.300 nan 0.000 0.495 99 K N 0.074 120.476 120.400 0.003 0.000 2.103 99 K HA -0.050 4.287 4.320 0.030 0.000 0.204 99 K C 2.001 178.521 176.600 -0.133 0.000 1.052 99 K CA 1.071 57.325 56.287 -0.055 0.000 0.945 99 K CB -0.384 32.070 32.500 -0.077 0.000 0.722 99 K HN 0.297 nan 8.250 nan 0.000 0.443 100 L N 0.837 121.907 121.223 -0.255 0.000 2.056 100 L HA -0.155 4.203 4.340 0.030 0.000 0.207 100 L C 2.468 179.220 176.870 -0.197 0.000 1.078 100 L CA 0.552 55.109 54.840 -0.472 0.000 0.749 100 L CB -0.466 41.220 42.059 -0.622 0.000 0.901 100 L HN 0.148 nan 8.230 nan 0.000 0.433 101 L N -0.524 120.612 121.223 -0.144 0.000 2.056 101 L HA -0.108 4.250 4.340 0.030 0.000 0.207 101 L C 2.581 179.432 176.870 -0.033 0.000 1.078 101 L CA 1.672 56.456 54.840 -0.094 0.000 0.749 101 L CB -0.560 41.414 42.059 -0.143 0.000 0.901 101 L HN 0.044 nan 8.230 nan 0.000 0.433 102 S N -0.990 114.701 115.700 -0.015 0.000 2.359 102 S HA -0.281 4.207 4.470 0.030 0.000 0.224 102 S C 1.969 176.614 174.600 0.075 0.000 1.035 102 S CA 1.442 59.657 58.200 0.026 0.000 1.018 102 S CB -0.750 62.467 63.200 0.028 0.000 0.876 102 S HN 0.701 nan 8.310 nan 0.000 0.448 103 H N 0.133 119.201 119.070 -0.004 0.000 2.319 103 H HA -0.138 4.436 4.556 0.030 0.000 0.299 103 H C 2.109 177.470 175.328 0.055 0.000 1.092 103 H CA 1.803 57.876 56.048 0.042 0.000 1.302 103 H CB -0.364 29.420 29.762 0.036 0.000 1.373 103 H HN 0.400 nan 8.280 nan 0.000 0.497 104 C N 0.645 119.907 119.300 -0.064 0.000 2.422 104 C HA -0.121 4.357 4.460 0.030 0.000 0.279 104 C C 2.876 177.796 174.990 -0.116 0.000 1.305 104 C CA 0.421 59.379 59.018 -0.100 0.000 1.757 104 C CB -1.067 26.677 27.740 0.007 0.000 1.962 104 C HN 0.498 nan 8.230 nan 0.000 0.499 105 L N -0.367 120.820 121.223 -0.058 0.000 2.179 105 L HA 0.050 4.408 4.340 0.030 0.000 0.208 105 L C 2.125 178.969 176.870 -0.043 0.000 1.096 105 L CA 1.457 56.291 54.840 -0.009 0.000 0.779 105 L CB -0.928 41.164 42.059 0.054 0.000 0.922 105 L HN 0.162 nan 8.230 nan 0.000 0.443 106 L N -1.685 119.494 121.223 -0.073 0.000 2.044 106 L HA -0.110 4.248 4.340 0.030 0.000 0.205 106 L C 2.463 179.114 176.870 -0.366 0.000 1.075 106 L CA 1.343 56.116 54.840 -0.112 0.000 0.747 106 L CB -0.676 41.402 42.059 0.032 0.000 0.903 106 L HN 0.005 nan 8.230 nan 0.000 0.435 107 V N -1.029 118.675 119.914 -0.350 0.000 2.295 107 V HA -0.329 3.809 4.120 0.030 0.000 0.246 107 V C 2.457 178.350 176.094 -0.334 0.000 1.049 107 V CA 2.203 64.283 62.300 -0.366 0.000 1.024 107 V CB -0.911 30.708 31.823 -0.341 0.000 0.648 107 V HN 0.487 nan 8.190 nan 0.000 0.447 108 T N 0.567 114.973 114.554 -0.247 0.000 2.624 108 T HA -0.236 4.131 4.350 0.030 0.000 0.268 108 T C 1.858 176.388 174.700 -0.283 0.000 1.041 108 T CA 2.006 63.989 62.100 -0.194 0.000 1.159 108 T CB -0.388 68.391 68.868 -0.149 0.000 0.863 108 T HN 0.296 nan 8.240 nan 0.000 0.434 109 L N 0.539 121.555 121.223 -0.346 0.000 2.046 109 L HA -0.121 4.237 4.340 0.030 0.000 0.208 109 L C 3.082 179.628 176.870 -0.539 0.000 1.077 109 L CA 1.327 55.938 54.840 -0.382 0.000 0.747 109 L CB -0.775 41.167 42.059 -0.194 0.000 0.896 109 L HN 0.267 nan 8.230 nan 0.000 0.432 110 A N 0.144 122.419 122.820 -0.908 0.000 1.908 110 A HA -0.197 4.141 4.320 0.030 0.000 0.218 110 A C 2.467 179.766 177.584 -0.474 0.000 1.181 110 A CA 1.868 53.252 52.037 -1.089 0.000 0.627 110 A CB -0.685 17.582 19.000 -1.222 0.000 0.818 110 A HN 0.422 nan 8.150 nan 0.000 0.445 111 A N -2.112 120.467 122.820 -0.402 0.000 2.066 111 A HA -0.085 4.253 4.320 0.030 0.000 0.218 111 A C 1.902 179.190 177.584 -0.495 0.000 1.157 111 A CA 1.354 53.172 52.037 -0.364 0.000 0.670 111 A CB -0.596 18.205 19.000 -0.332 0.000 0.804 111 A HN 0.711 nan 8.150 nan 0.000 0.453 112 H N -1.721 117.126 119.070 -0.371 0.000 2.729 112 H HA 0.317 4.891 4.556 0.030 0.000 0.263 112 H C -0.061 175.123 175.328 -0.240 0.000 0.961 112 H CA 0.314 56.145 56.048 -0.361 0.000 1.217 112 H CB 0.504 29.834 29.762 -0.721 0.000 1.447 112 H HN 0.302 nan 8.280 nan 0.000 0.496 113 L N 2.728 123.881 121.223 -0.117 0.000 2.839 113 L HA 0.203 4.561 4.340 0.030 0.000 0.259 113 L C -1.774 175.106 176.870 0.017 0.000 1.369 113 L CA -1.382 53.441 54.840 -0.029 0.000 0.845 113 L CB 1.134 43.202 42.059 0.015 0.000 1.181 113 L HN -0.072 nan 8.230 nan 0.000 0.529 114 P HA -0.315 nan 4.420 nan 0.000 0.214 114 P C 1.566 178.906 177.300 0.067 0.000 1.172 114 P CA 2.148 65.259 63.100 0.017 0.000 0.925 114 P CB 0.350 32.038 31.700 -0.020 0.000 0.793 115 A N 0.394 123.240 122.820 0.042 0.000 1.978 115 A HA -0.192 4.146 4.320 0.030 0.000 0.220 115 A C 2.023 179.644 177.584 0.062 0.000 1.170 115 A CA 1.806 53.869 52.037 0.044 0.000 0.636 115 A CB -0.897 18.120 19.000 0.027 0.000 0.810 115 A HN 0.388 nan 8.150 nan 0.000 0.448 116 E N -1.795 118.457 120.200 0.086 0.000 2.452 116 E HA 0.043 4.411 4.350 0.030 0.000 0.197 116 E C 0.056 176.740 176.600 0.141 0.000 1.022 116 E CA -0.248 56.209 56.400 0.095 0.000 0.890 116 E CB -0.230 29.526 29.700 0.094 0.000 0.918 116 E HN 0.525 nan 8.360 nan 0.000 0.496 117 F N 3.472 123.424 119.950 0.004 0.000 2.640 117 F HA 0.183 4.728 4.527 0.029 0.000 0.354 117 F C 0.100 175.918 175.800 0.030 0.000 1.213 117 F CA 0.024 58.027 58.000 0.005 0.000 1.314 117 F CB -0.003 38.973 39.000 -0.040 0.000 1.679 117 F HN -0.306 nan 8.300 nan 0.000 0.622 118 T N 4.132 118.592 114.554 -0.156 0.000 2.868 118 T HA 0.131 4.498 4.350 0.030 0.000 0.292 118 T C -1.282 173.284 174.700 -0.224 0.000 1.028 118 T CA -1.194 60.826 62.100 -0.132 0.000 1.059 118 T CB 1.532 70.367 68.868 -0.055 0.000 0.991 118 T HN 0.193 nan 8.240 nan 0.000 0.531 119 P HA -0.126 nan 4.420 nan 0.000 0.216 119 P C 1.123 178.346 177.300 -0.127 0.000 1.154 119 P CA 1.221 64.252 63.100 -0.115 0.000 0.865 119 P CB 0.064 31.723 31.700 -0.069 0.000 0.789 120 A N -1.065 121.698 122.820 -0.095 0.000 1.930 120 A HA -0.111 4.227 4.320 0.030 0.000 0.217 120 A C 2.302 179.847 177.584 -0.065 0.000 1.175 120 A CA 1.537 53.532 52.037 -0.070 0.000 0.627 120 A CB -1.503 17.469 19.000 -0.046 0.000 0.815 120 A HN 0.051 nan 8.150 nan 0.000 0.443 121 V N -0.807 119.051 119.914 -0.093 0.000 2.488 121 V HA -0.209 3.929 4.120 0.030 0.000 0.246 121 V C 2.332 178.383 176.094 -0.071 0.000 1.046 121 V CA 1.952 64.216 62.300 -0.060 0.000 1.053 121 V CB -0.925 30.877 31.823 -0.035 0.000 0.679 121 V HN 0.855 nan 8.190 nan 0.000 0.458 122 H N 0.438 119.248 119.070 -0.433 0.000 2.319 122 H HA -0.190 4.383 4.556 0.029 0.000 0.299 122 H C 2.266 177.518 175.328 -0.127 0.000 1.092 122 H CA 1.518 57.260 56.048 -0.509 0.000 1.302 122 H CB 0.107 29.403 29.762 -0.777 0.000 1.373 122 H HN 0.408 nan 8.280 nan 0.000 0.497 123 A N 0.144 122.938 122.820 -0.044 0.000 1.908 123 A HA -0.188 4.150 4.320 0.030 0.000 0.218 123 A C 2.609 180.215 177.584 0.035 0.000 1.181 123 A CA 1.860 53.858 52.037 -0.065 0.000 0.627 123 A CB -0.883 18.061 19.000 -0.093 0.000 0.818 123 A HN 0.496 nan 8.150 nan 0.000 0.445 124 S N -0.298 115.431 115.700 0.048 0.000 2.348 124 S HA -0.091 4.396 4.470 0.030 0.000 0.221 124 S C 1.868 176.561 174.600 0.155 0.000 1.033 124 S CA 1.476 59.721 58.200 0.075 0.000 1.010 124 S CB -0.474 62.752 63.200 0.044 0.000 0.891 124 S HN 0.499 nan 8.310 nan 0.000 0.442 125 L N 1.041 122.385 121.223 0.201 0.000 2.083 125 L HA -0.184 4.174 4.340 0.030 0.000 0.209 125 L C 2.336 179.385 176.870 0.298 0.000 1.083 125 L CA 1.488 56.512 54.840 0.307 0.000 0.752 125 L CB -0.581 41.681 42.059 0.338 0.000 0.899 125 L HN 0.311 nan 8.230 nan 0.000 0.433 126 D N 0.097 120.651 120.400 0.256 0.000 2.104 126 D HA -0.207 4.451 4.640 0.030 0.000 0.194 126 D C 2.177 178.549 176.300 0.120 0.000 0.994 126 D CA 1.423 55.543 54.000 0.200 0.000 0.830 126 D CB 0.174 41.096 40.800 0.203 0.000 0.959 126 D HN 0.125 nan 8.370 nan 0.000 0.452 127 K N -0.858 119.611 120.400 0.115 0.000 2.057 127 K HA -0.106 4.232 4.320 0.030 0.000 0.206 127 K C 2.010 178.669 176.600 0.098 0.000 1.050 127 K CA 0.733 57.067 56.287 0.078 0.000 0.935 127 K CB -0.314 32.227 32.500 0.069 0.000 0.715 127 K HN 0.173 nan 8.250 nan 0.000 0.439 128 F N 2.279 122.229 119.950 0.001 0.000 2.026 128 F HA -0.221 4.325 4.527 0.033 0.000 0.296 128 F C 1.805 177.584 175.800 -0.036 0.000 1.133 128 F CA 1.491 59.477 58.000 -0.024 0.000 1.188 128 F CB -0.643 38.341 39.000 -0.027 0.000 0.968 128 F HN -0.121 nan 8.300 nan 0.000 0.476 129 L N -0.003 121.040 121.223 -0.300 0.000 2.081 129 L HA -0.255 4.103 4.340 0.030 0.000 0.212 129 L C 2.740 179.467 176.870 -0.238 0.000 1.080 129 L CA 1.244 55.877 54.840 -0.345 0.000 0.754 129 L CB -1.270 40.737 42.059 -0.086 0.000 0.893 129 L HN 0.347 nan 8.230 nan 0.000 0.433 130 A N 0.125 122.865 122.820 -0.133 0.000 1.898 130 A HA -0.196 4.142 4.320 0.030 0.000 0.216 130 A C 2.517 180.008 177.584 -0.155 0.000 1.181 130 A CA 1.948 53.922 52.037 -0.106 0.000 0.620 130 A CB -0.590 18.378 19.000 -0.053 0.000 0.819 130 A HN 0.525 nan 8.150 nan 0.000 0.442 131 S N -0.552 115.051 115.700 -0.162 0.000 2.406 131 S HA -0.068 4.420 4.470 0.030 0.000 0.228 131 S C 1.725 176.187 174.600 -0.230 0.000 1.020 131 S CA 1.133 59.240 58.200 -0.155 0.000 0.965 131 S CB -0.767 62.389 63.200 -0.074 0.000 0.798 131 S HN 0.206 nan 8.310 nan 0.000 0.488 132 V N 2.313 122.014 119.914 -0.355 0.000 2.295 132 V HA -0.170 3.968 4.120 0.030 0.000 0.246 132 V C 2.873 178.780 176.094 -0.312 0.000 1.049 132 V CA 2.179 64.258 62.300 -0.369 0.000 1.024 132 V CB -1.156 30.321 31.823 -0.578 0.000 0.648 132 V HN 0.546 nan 8.190 nan 0.000 0.447 133 S N -0.431 115.092 115.700 -0.295 0.000 2.359 133 S HA -0.232 4.255 4.470 0.030 0.000 0.224 133 S C 2.081 176.362 174.600 -0.531 0.000 1.035 133 S CA 2.078 60.053 58.200 -0.376 0.000 1.018 133 S CB -0.484 62.609 63.200 -0.178 0.000 0.876 133 S HN 0.684 nan 8.310 nan 0.000 0.448 134 T N 2.007 116.352 114.554 -0.348 0.000 2.708 134 T HA -0.067 4.301 4.350 0.030 0.000 0.266 134 T C 1.922 176.444 174.700 -0.297 0.000 1.037 134 T CA 1.248 63.166 62.100 -0.303 0.000 1.146 134 T CB -0.429 68.323 68.868 -0.193 0.000 0.865 134 T HN 0.175 nan 8.240 nan 0.000 0.435 135 V N 1.464 121.225 119.914 -0.255 0.000 2.407 135 V HA -0.100 4.038 4.120 0.030 0.000 0.248 135 V C 2.429 178.386 176.094 -0.229 0.000 1.055 135 V CA 1.403 63.584 62.300 -0.197 0.000 1.049 135 V CB -0.569 31.163 31.823 -0.153 0.000 0.662 135 V HN 0.463 nan 8.190 nan 0.000 0.455 136 L N 0.393 121.402 121.223 -0.356 0.000 2.217 136 L HA -0.078 4.279 4.340 0.030 0.000 0.211 136 L C 2.351 178.985 176.870 -0.394 0.000 1.107 136 L CA 1.939 56.542 54.840 -0.395 0.000 0.783 136 L CB -0.679 41.044 42.059 -0.560 0.000 0.919 136 L HN 0.592 nan 8.230 nan 0.000 0.442 137 T N -5.123 109.066 114.554 -0.609 0.000 3.069 137 T HA 0.017 4.385 4.350 0.030 0.000 0.252 137 T C 1.786 176.306 174.700 -0.301 0.000 1.053 137 T CA 0.422 62.107 62.100 -0.693 0.000 0.964 137 T CB 0.136 68.338 68.868 -1.111 0.000 1.005 137 T HN 0.289 nan 8.240 nan 0.000 0.532 138 S N 2.186 117.777 115.700 -0.182 0.000 2.419 138 S HA -0.051 4.437 4.470 0.030 0.000 0.233 138 S C 1.529 176.128 174.600 -0.002 0.000 1.016 138 S CA 0.494 58.639 58.200 -0.092 0.000 0.974 138 S CB -0.469 62.678 63.200 -0.089 0.000 0.786 138 S HN 0.640 nan 8.310 nan 0.000 0.492 139 K N -0.536 119.897 120.400 0.054 0.000 2.399 139 K HA 0.301 4.638 4.320 0.030 0.000 0.204 139 K C 0.438 177.115 176.600 0.128 0.000 1.023 139 K CA -0.248 56.080 56.287 0.069 0.000 1.127 139 K CB -0.029 32.474 32.500 0.006 0.000 0.856 139 K HN 0.210 nan 8.250 nan 0.000 0.514 140 Y N 2.139 122.403 120.300 -0.060 0.000 2.256 140 Y HA -0.186 4.374 4.550 0.017 0.000 0.288 140 Y C 0.984 176.898 175.900 0.024 0.000 1.155 140 Y CA 0.951 59.038 58.100 -0.022 0.000 1.203 140 Y CB 0.046 38.489 38.460 -0.029 0.000 0.980 140 Y HN 0.131 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.598 120.500 0.163 0.000 2.786 141 R HA 0.000 4.358 4.340 0.030 0.000 0.208 141 R CA 0.000 56.161 56.100 0.102 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535