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 1uiw_1_E 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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.143 124.380 121.223 0.023 0.000 2.361 2 L HA 0.463 4.804 4.340 0.000 0.000 0.278 2 L C 0.972 177.856 176.870 0.022 0.000 1.113 2 L CA 0.137 54.998 54.840 0.035 0.000 0.849 2 L CB 1.312 43.410 42.059 0.065 0.000 1.155 2 L HN 0.928 nan 8.230 nan 0.000 0.452 3 S N 3.281 118.990 115.700 0.015 0.000 2.600 3 S HA 0.265 4.736 4.470 0.000 0.000 0.265 3 S C -1.743 172.861 174.600 0.006 0.000 1.325 3 S CA -1.104 57.100 58.200 0.008 0.000 1.002 3 S CB 1.006 64.208 63.200 0.004 0.000 0.921 3 S HN 0.393 nan 8.310 nan 0.000 0.554 4 P HA -0.097 nan 4.420 nan 0.000 0.216 4 P C 1.603 178.901 177.300 -0.004 0.000 1.153 4 P CA 2.047 65.146 63.100 -0.001 0.000 0.858 4 P CB -0.296 31.403 31.700 -0.002 0.000 0.789 5 A N -0.228 122.590 122.820 -0.003 0.000 1.902 5 A HA -0.233 4.087 4.320 0.000 0.000 0.217 5 A C 2.041 179.621 177.584 -0.006 0.000 1.181 5 A CA 2.061 54.095 52.037 -0.005 0.000 0.623 5 A CB -1.385 17.612 19.000 -0.006 0.000 0.818 5 A HN 0.104 nan 8.150 nan 0.000 0.443 6 D N -0.111 120.288 120.400 -0.001 0.000 2.097 6 D HA -0.137 4.503 4.640 0.000 0.000 0.195 6 D C 1.934 178.226 176.300 -0.013 0.000 0.989 6 D CA 1.486 55.488 54.000 0.004 0.000 0.827 6 D CB -0.287 40.527 40.800 0.023 0.000 0.966 6 D HN 0.503 nan 8.370 nan 0.000 0.456 7 K N 0.043 120.435 120.400 -0.013 0.000 2.063 7 K HA -0.084 4.236 4.320 0.000 0.000 0.208 7 K C 2.191 178.763 176.600 -0.046 0.000 1.048 7 K CA 1.273 57.539 56.287 -0.034 0.000 0.928 7 K CB -0.188 32.301 32.500 -0.017 0.000 0.713 7 K HN 0.064 nan 8.250 nan 0.000 0.442 8 T N 1.063 115.601 114.554 -0.027 0.000 2.777 8 T HA -0.106 4.244 4.350 0.000 0.000 0.266 8 T C 1.494 176.182 174.700 -0.020 0.000 1.040 8 T CA 1.485 63.572 62.100 -0.022 0.000 1.141 8 T CB -0.346 68.515 68.868 -0.012 0.000 0.868 8 T HN 0.340 nan 8.240 nan 0.000 0.444 9 N N 0.443 119.131 118.700 -0.019 0.000 2.120 9 N HA -0.087 4.653 4.740 0.000 0.000 0.188 9 N C 1.844 177.344 175.510 -0.016 0.000 1.024 9 N CA 0.892 53.936 53.050 -0.011 0.000 0.852 9 N CB -0.196 38.286 38.487 -0.008 0.000 1.003 9 N HN 0.124 nan 8.380 nan 0.000 0.424 10 V N 1.576 121.450 119.914 -0.067 0.000 2.307 10 V HA -0.203 3.917 4.120 0.000 0.000 0.245 10 V C 2.093 178.127 176.094 -0.100 0.000 1.045 10 V CA 1.562 63.771 62.300 -0.151 0.000 1.024 10 V CB -0.394 31.191 31.823 -0.398 0.000 0.651 10 V HN 0.253 nan 8.190 nan 0.000 0.449 11 K N 0.196 120.542 120.400 -0.089 0.000 2.063 11 K HA -0.193 4.127 4.320 0.000 0.000 0.208 11 K C 2.292 178.912 176.600 0.033 0.000 1.048 11 K CA 1.602 57.873 56.287 -0.027 0.000 0.928 11 K CB -0.434 32.045 32.500 -0.036 0.000 0.713 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.345 124.179 122.820 0.024 0.000 1.902 12 A HA -0.110 4.210 4.320 0.000 0.000 0.217 12 A C 2.344 179.969 177.584 0.067 0.000 1.181 12 A CA 1.866 53.925 52.037 0.038 0.000 0.623 12 A CB -0.604 18.412 19.000 0.026 0.000 0.818 12 A HN 0.350 nan 8.150 nan 0.000 0.443 13 A N -1.765 121.111 122.820 0.094 0.000 1.872 13 A HA -0.138 4.182 4.320 0.000 0.000 0.214 13 A C 2.148 179.838 177.584 0.177 0.000 1.187 13 A CA 1.177 53.297 52.037 0.139 0.000 0.614 13 A CB -0.845 18.260 19.000 0.175 0.000 0.826 13 A HN 0.799 nan 8.150 nan 0.000 0.442 14 W N 0.689 121.980 121.300 -0.014 0.000 2.402 14 W HA -0.113 4.547 4.660 0.000 0.000 0.286 14 W C 2.142 178.657 176.519 -0.006 0.000 1.221 14 W CA 1.225 58.565 57.345 -0.010 0.000 1.257 14 W CB -0.253 29.171 29.460 -0.061 0.000 1.120 14 W HN 0.430 nan 8.180 nan 0.000 0.551 15 G N 0.679 109.545 108.800 0.109 0.000 2.418 15 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 15 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 15 G C 1.632 176.516 174.900 -0.025 0.000 1.158 15 G CA 0.744 45.861 45.100 0.027 0.000 0.771 15 G HN 0.006 nan 8.290 nan 0.000 0.545 16 K N 0.285 120.682 120.400 -0.004 0.000 2.057 16 K HA 0.010 4.330 4.320 0.000 0.000 0.207 16 K C 2.704 179.283 176.600 -0.035 0.000 1.049 16 K CA 0.645 56.931 56.287 -0.002 0.000 0.931 16 K CB -0.758 31.764 32.500 0.037 0.000 0.714 16 K HN 0.262 nan 8.250 nan 0.000 0.440 17 V N 0.461 120.306 119.914 -0.116 0.000 2.282 17 V HA -0.244 3.876 4.120 0.000 0.000 0.249 17 V C 1.859 177.771 176.094 -0.304 0.000 1.057 17 V CA 1.859 64.016 62.300 -0.239 0.000 1.032 17 V CB -1.237 30.242 31.823 -0.572 0.000 0.645 17 V HN 0.626 nan 8.190 nan 0.000 0.447 18 G N 0.072 108.680 108.800 -0.319 0.000 2.634 18 G HA2 -0.351 3.609 3.960 0.000 0.000 0.309 18 G HA3 -0.351 3.609 3.960 0.000 0.000 0.309 18 G C 1.053 175.749 174.900 -0.340 0.000 1.265 18 G CA 0.781 45.720 45.100 -0.270 0.000 0.998 18 G HN 1.263 nan 8.290 nan 0.000 0.551 19 A N -1.055 121.549 122.820 -0.360 0.000 2.239 19 A HA 0.166 4.486 4.320 0.000 0.000 0.209 19 A C 1.730 179.031 177.584 -0.472 0.000 1.171 19 A CA 1.797 53.615 52.037 -0.364 0.000 0.768 19 A CB -0.497 18.308 19.000 -0.326 0.000 0.790 19 A HN 0.695 nan 8.150 nan 0.000 0.478 20 H N -0.599 118.188 119.070 -0.471 0.000 2.556 20 H HA 0.178 4.734 4.556 0.000 0.000 0.268 20 H C 2.275 177.050 175.328 -0.922 0.000 0.996 20 H CA 0.648 56.237 56.048 -0.765 0.000 1.157 20 H CB -0.257 28.821 29.762 -1.140 0.000 1.355 20 H HN 0.563 nan 8.280 nan 0.000 0.597 21 A N 0.897 123.389 122.820 -0.547 0.000 1.892 21 A HA -0.154 4.166 4.320 0.000 0.000 0.218 21 A C 2.822 180.303 177.584 -0.170 0.000 1.188 21 A CA 1.730 53.521 52.037 -0.410 0.000 0.631 21 A CB -1.134 17.707 19.000 -0.266 0.000 0.822 21 A HN 0.458 nan 8.150 nan 0.000 0.447 22 G N -0.692 108.031 108.800 -0.128 0.000 2.446 22 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 22 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 22 G C 1.485 176.364 174.900 -0.035 0.000 1.168 22 G CA 1.136 46.209 45.100 -0.046 0.000 0.771 22 G HN 0.684 nan 8.290 nan 0.000 0.551 23 E N -0.571 119.578 120.200 -0.085 0.000 2.070 23 E HA -0.213 4.137 4.350 0.000 0.000 0.197 23 E C 2.194 178.855 176.600 0.101 0.000 1.004 23 E CA 1.153 57.541 56.400 -0.020 0.000 0.805 23 E CB -0.226 29.440 29.700 -0.058 0.000 0.744 23 E HN 0.497 nan 8.360 nan 0.000 0.451 24 Y N -0.041 120.189 120.300 -0.117 0.000 2.293 24 Y HA 0.017 4.567 4.550 0.000 0.000 0.291 24 Y C 2.478 178.356 175.900 -0.036 0.000 1.137 24 Y CA 0.921 58.947 58.100 -0.123 0.000 1.202 24 Y CB -1.245 37.099 38.460 -0.194 0.000 0.990 24 Y HN 0.167 nan 8.280 nan 0.000 0.537 25 G N -0.196 108.691 108.800 0.145 0.000 2.418 25 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 25 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 25 G C 1.979 176.906 174.900 0.044 0.000 1.158 25 G CA 1.225 46.383 45.100 0.097 0.000 0.771 25 G HN 0.442 nan 8.290 nan 0.000 0.545 26 A N 0.631 123.477 122.820 0.044 0.000 1.902 26 A HA -0.030 4.290 4.320 0.000 0.000 0.217 26 A C 2.147 179.734 177.584 0.006 0.000 1.181 26 A CA 2.029 54.084 52.037 0.029 0.000 0.623 26 A CB -0.477 18.543 19.000 0.033 0.000 0.818 26 A HN 0.493 nan 8.150 nan 0.000 0.443 27 E N -0.092 120.125 120.200 0.028 0.000 2.058 27 E HA -0.157 4.193 4.350 0.000 0.000 0.194 27 E C 2.122 178.705 176.600 -0.028 0.000 0.997 27 E CA 1.146 57.553 56.400 0.013 0.000 0.801 27 E CB -0.265 29.464 29.700 0.047 0.000 0.746 27 E HN 0.538 nan 8.360 nan 0.000 0.450 28 A N 0.853 123.659 122.820 -0.023 0.000 1.933 28 A HA -0.134 4.186 4.320 0.000 0.000 0.218 28 A C 2.190 179.692 177.584 -0.137 0.000 1.175 28 A CA 1.074 53.079 52.037 -0.053 0.000 0.628 28 A CB -0.596 18.399 19.000 -0.007 0.000 0.814 28 A HN 0.298 nan 8.150 nan 0.000 0.444 29 L N -0.784 120.323 121.223 -0.192 0.000 2.017 29 L HA -0.219 4.121 4.340 0.000 0.000 0.208 29 L C 2.677 179.202 176.870 -0.575 0.000 1.073 29 L CA 1.919 56.474 54.840 -0.475 0.000 0.745 29 L CB -0.526 41.306 42.059 -0.379 0.000 0.894 29 L HN 0.591 nan 8.230 nan 0.000 0.432 30 E N 0.483 120.557 120.200 -0.209 0.000 2.058 30 E HA -0.255 4.095 4.350 0.000 0.000 0.194 30 E C 2.361 178.934 176.600 -0.044 0.000 0.997 30 E CA 1.260 57.635 56.400 -0.042 0.000 0.801 30 E CB 0.068 29.774 29.700 0.009 0.000 0.746 30 E HN 0.373 nan 8.360 nan 0.000 0.450 31 R N -0.006 120.451 120.500 -0.072 0.000 2.091 31 R HA -0.148 4.192 4.340 0.000 0.000 0.238 31 R C 2.561 178.842 176.300 -0.032 0.000 1.136 31 R CA 1.778 57.849 56.100 -0.049 0.000 0.959 31 R CB -0.372 29.896 30.300 -0.052 0.000 0.856 31 R HN 0.355 nan 8.270 nan 0.000 0.437 32 M N 0.045 119.601 119.600 -0.074 0.000 2.086 32 M HA -0.155 4.325 4.480 0.000 0.000 0.261 32 M C 1.387 177.750 176.300 0.105 0.000 1.067 32 M CA 1.757 57.078 55.300 0.036 0.000 1.116 32 M CB -0.009 32.520 32.600 -0.118 0.000 1.348 32 M HN 0.018 nan 8.290 nan 0.000 0.407 33 F N 0.653 120.639 119.950 0.060 0.000 2.171 33 F HA -0.152 4.375 4.527 0.000 0.000 0.300 33 F C 2.108 177.923 175.800 0.026 0.000 1.090 33 F CA 1.146 59.169 58.000 0.040 0.000 1.293 33 F CB -1.117 37.877 39.000 -0.011 0.000 1.013 33 F HN 0.160 nan 8.300 nan 0.000 0.486 34 L N -1.492 119.831 121.223 0.166 0.000 2.095 34 L HA -0.127 4.213 4.340 0.000 0.000 0.204 34 L C 2.401 179.246 176.870 -0.041 0.000 1.080 34 L CA 1.091 55.967 54.840 0.061 0.000 0.759 34 L CB -0.679 41.400 42.059 0.033 0.000 0.914 34 L HN 0.002 nan 8.230 nan 0.000 0.439 35 S N -0.761 114.849 115.700 -0.151 0.000 2.414 35 S HA 0.041 4.511 4.470 0.000 0.000 0.227 35 S C 0.344 174.542 174.600 -0.669 0.000 1.022 35 S CA 0.788 58.699 58.200 -0.482 0.000 0.958 35 S CB 0.061 62.811 63.200 -0.750 0.000 0.797 35 S HN 0.184 nan 8.310 nan 0.000 0.493 36 F N 1.063 121.068 119.950 0.091 0.000 2.531 36 F HA 0.394 4.922 4.527 0.000 0.000 0.333 36 F C -2.223 173.657 175.800 0.133 0.000 1.292 36 F CA -2.499 55.560 58.000 0.098 0.000 1.184 36 F CB 0.968 40.023 39.000 0.092 0.000 1.426 36 F HN -0.029 nan 8.300 nan 0.000 0.559 37 P HA -0.149 nan 4.420 nan 0.000 0.221 37 P C 1.730 179.139 177.300 0.181 0.000 1.145 37 P CA 1.448 64.655 63.100 0.178 0.000 0.795 37 P CB -0.250 31.510 31.700 0.100 0.000 0.775 38 T N -2.958 111.710 114.554 0.190 0.000 2.929 38 T HA -0.166 4.184 4.350 0.000 0.000 0.271 38 T C 1.696 176.523 174.700 0.212 0.000 1.085 38 T CA 1.976 64.169 62.100 0.156 0.000 1.125 38 T CB -1.831 67.123 68.868 0.143 0.000 0.874 38 T HN 0.270 nan 8.240 nan 0.000 0.494 39 T N 0.106 114.853 114.554 0.322 0.000 2.962 39 T HA 0.018 4.368 4.350 0.000 0.000 0.270 39 T C 1.777 176.792 174.700 0.524 0.000 1.088 39 T CA 0.738 63.116 62.100 0.464 0.000 1.127 39 T CB -0.490 68.645 68.868 0.445 0.000 0.883 39 T HN 0.469 nan 8.240 nan 0.000 0.493 40 K N 1.324 121.915 120.400 0.318 0.000 2.362 40 K HA -0.046 4.275 4.320 0.000 0.000 0.200 40 K C 2.561 179.203 176.600 0.071 0.000 1.046 40 K CA 1.454 57.803 56.287 0.104 0.000 0.952 40 K CB -0.429 32.031 32.500 -0.067 0.000 0.753 40 K HN 0.691 nan 8.250 nan 0.000 0.466 41 T N -1.703 112.850 114.554 -0.001 0.000 2.977 41 T HA -0.163 4.188 4.350 0.000 0.000 0.271 41 T C 1.440 175.931 174.700 -0.347 0.000 1.105 41 T CA 0.931 62.910 62.100 -0.203 0.000 1.116 41 T CB -0.309 68.363 68.868 -0.328 0.000 0.878 41 T HN 0.194 nan 8.240 nan 0.000 0.509 42 Y N -0.114 120.191 120.300 0.008 0.000 2.511 42 Y HA 0.419 4.969 4.550 -0.000 0.000 0.279 42 Y C 0.589 176.192 175.900 -0.496 0.000 1.157 42 Y CA -0.806 57.154 58.100 -0.232 0.000 1.300 42 Y CB 0.047 38.315 38.460 -0.319 0.000 1.052 42 Y HN 0.259 nan 8.280 nan 0.000 0.529 43 F N 0.090 120.001 119.950 -0.064 0.000 2.818 43 F HA 0.335 4.862 4.527 0.000 0.000 0.369 43 F C -1.696 174.005 175.800 -0.166 0.000 1.327 43 F CA -1.949 55.869 58.000 -0.303 0.000 1.211 43 F CB 0.462 39.074 39.000 -0.647 0.000 1.036 43 F HN -0.108 nan 8.300 nan 0.000 0.510 44 P HA -0.182 nan 4.420 nan 0.000 0.226 44 P C 1.267 178.666 177.300 0.165 0.000 1.153 44 P CA 1.527 64.685 63.100 0.098 0.000 0.777 44 P CB -0.158 31.578 31.700 0.060 0.000 0.794 45 H N -2.602 116.525 119.070 0.096 0.000 2.551 45 H HA 0.134 4.690 4.556 0.000 0.000 0.266 45 H C 0.243 175.754 175.328 0.305 0.000 0.977 45 H CA -0.368 55.776 56.048 0.160 0.000 1.163 45 H CB -0.897 28.949 29.762 0.141 0.000 1.381 45 H HN 0.001 nan 8.280 nan 0.000 0.581 46 F N 2.429 122.198 119.950 -0.301 0.000 2.371 46 F HA 0.175 4.702 4.527 0.000 0.000 0.329 46 F C 0.572 176.305 175.800 -0.112 0.000 1.107 46 F CA -1.484 56.385 58.000 -0.217 0.000 1.137 46 F CB 0.956 39.833 39.000 -0.204 0.000 1.214 46 F HN 0.020 nan 8.300 nan 0.000 0.536 47 D N 2.980 123.381 120.400 0.002 0.000 2.346 47 D HA 0.116 4.756 4.640 0.000 0.000 0.260 47 D C 0.255 176.561 176.300 0.010 0.000 1.252 47 D CA 0.358 54.351 54.000 -0.013 0.000 0.895 47 D CB 0.285 41.051 40.800 -0.057 0.000 1.097 47 D HN 0.479 nan 8.370 nan 0.000 0.489 48 L N 2.820 124.043 121.223 -0.000 0.000 2.700 48 L HA 0.118 4.458 4.340 0.000 0.000 0.234 48 L C 1.009 177.885 176.870 0.011 0.000 1.156 48 L CA -0.391 54.434 54.840 -0.025 0.000 0.946 48 L CB -0.404 41.573 42.059 -0.137 0.000 1.216 48 L HN 0.339 nan 8.230 nan 0.000 0.493 49 S N -1.708 114.005 115.700 0.022 0.000 2.576 49 S HA -0.042 4.428 4.470 0.000 0.000 0.272 49 S C 0.119 174.765 174.600 0.077 0.000 1.352 49 S CA -0.383 57.847 58.200 0.051 0.000 1.021 49 S CB 0.351 63.577 63.200 0.042 0.000 0.887 49 S HN 0.350 nan 8.310 nan 0.000 0.542 50 H N 0.688 119.771 119.070 0.021 0.000 3.070 50 H HA 0.382 4.938 4.556 0.000 0.000 0.313 50 H C 1.623 176.966 175.328 0.025 0.000 0.997 50 H CA 1.534 57.598 56.048 0.027 0.000 1.438 50 H CB -0.314 29.460 29.762 0.020 0.000 1.455 50 H HN 1.199 nan 8.280 nan 0.000 0.575 51 G N 3.273 111.839 108.800 -0.390 0.000 2.148 51 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 51 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 51 G C 0.457 175.312 174.900 -0.074 0.000 0.981 51 G CA 0.470 45.443 45.100 -0.211 0.000 0.670 51 G HN 0.929 nan 8.290 nan 0.000 0.528 52 S N 0.134 115.806 115.700 -0.046 0.000 2.784 52 S HA 0.347 4.818 4.470 0.000 0.000 0.322 52 S C 1.955 176.537 174.600 -0.030 0.000 1.234 52 S CA 0.800 58.985 58.200 -0.025 0.000 1.064 52 S CB 0.544 63.740 63.200 -0.008 0.000 0.787 52 S HN 1.762 nan 8.310 nan 0.000 0.506 53 A N 4.480 127.276 122.820 -0.039 0.000 1.972 53 A HA -0.127 4.193 4.320 0.000 0.000 0.219 53 A C 2.148 179.694 177.584 -0.063 0.000 1.169 53 A CA 1.727 53.741 52.037 -0.040 0.000 0.635 53 A CB -0.749 18.229 19.000 -0.036 0.000 0.810 53 A HN 0.965 nan 8.150 nan 0.000 0.446 54 Q N -0.328 119.393 119.800 -0.132 0.000 2.084 54 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 54 Q C 1.940 177.834 176.000 -0.176 0.000 0.978 54 Q CA 1.901 57.537 55.803 -0.279 0.000 0.844 54 Q CB -0.197 28.220 28.738 -0.535 0.000 0.898 54 Q HN 0.412 nan 8.270 nan 0.000 0.426 55 V N 1.230 121.136 119.914 -0.014 0.000 2.343 55 V HA -0.277 3.843 4.120 0.000 0.000 0.247 55 V C 2.177 178.366 176.094 0.159 0.000 1.051 55 V CA 2.008 64.428 62.300 0.200 0.000 1.036 55 V CB -0.502 31.448 31.823 0.212 0.000 0.654 55 V HN 0.339 nan 8.190 nan 0.000 0.451 56 K N 0.223 120.665 120.400 0.069 0.000 2.063 56 K HA -0.151 4.169 4.320 0.000 0.000 0.208 56 K C 2.267 178.907 176.600 0.067 0.000 1.048 56 K CA 1.574 57.892 56.287 0.051 0.000 0.928 56 K CB -0.693 31.816 32.500 0.016 0.000 0.713 56 K HN 0.570 nan 8.250 nan 0.000 0.442 57 G N 0.357 109.197 108.800 0.066 0.000 2.418 57 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 57 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 57 G C 1.320 176.315 174.900 0.158 0.000 1.158 57 G CA 1.238 46.387 45.100 0.082 0.000 0.771 57 G HN 0.358 nan 8.290 nan 0.000 0.545 58 H N 0.747 119.906 119.070 0.147 0.000 2.389 58 H HA 0.034 4.590 4.556 0.000 0.000 0.299 58 H C 2.682 178.118 175.328 0.180 0.000 1.081 58 H CA 1.761 57.955 56.048 0.243 0.000 1.345 58 H CB -0.566 29.474 29.762 0.462 0.000 1.393 58 H HN 0.220 nan 8.280 nan 0.000 0.520 59 G N 0.379 109.221 108.800 0.070 0.000 2.442 59 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 59 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 59 G C 1.730 176.631 174.900 0.001 0.000 1.141 59 G CA 0.887 45.987 45.100 -0.000 0.000 0.763 59 G HN 0.453 nan 8.290 nan 0.000 0.554 60 K N 0.483 120.898 120.400 0.024 0.000 2.057 60 K HA -0.054 4.267 4.320 0.000 0.000 0.207 60 K C 2.484 179.105 176.600 0.034 0.000 1.049 60 K CA 1.216 57.521 56.287 0.030 0.000 0.931 60 K CB -0.136 32.383 32.500 0.031 0.000 0.714 60 K HN 0.214 nan 8.250 nan 0.000 0.440 61 K N 0.174 120.587 120.400 0.021 0.000 2.026 61 K HA -0.101 4.219 4.320 0.000 0.000 0.208 61 K C 2.052 178.656 176.600 0.008 0.000 1.048 61 K CA 1.431 57.736 56.287 0.031 0.000 0.929 61 K CB -0.120 32.422 32.500 0.071 0.000 0.713 61 K HN -0.009 nan 8.250 nan 0.000 0.439 62 V N 1.687 121.551 119.914 -0.083 0.000 2.287 62 V HA -0.288 3.832 4.120 0.000 0.000 0.248 62 V C 2.448 178.583 176.094 0.068 0.000 1.053 62 V CA 2.122 64.399 62.300 -0.037 0.000 1.027 62 V CB -0.792 30.967 31.823 -0.107 0.000 0.646 62 V HN 0.368 nan 8.190 nan 0.000 0.447 63 A N -0.008 122.877 122.820 0.108 0.000 1.883 63 A HA -0.269 4.051 4.320 0.000 0.000 0.217 63 A C 1.988 179.713 177.584 0.235 0.000 1.186 63 A CA 2.109 54.287 52.037 0.234 0.000 0.624 63 A CB -0.712 18.401 19.000 0.190 0.000 0.822 63 A HN 0.548 nan 8.150 nan 0.000 0.444 64 D N 0.098 120.585 120.400 0.146 0.000 2.149 64 D HA -0.069 4.571 4.640 0.000 0.000 0.198 64 D C 2.165 178.536 176.300 0.119 0.000 0.990 64 D CA 1.507 55.587 54.000 0.133 0.000 0.839 64 D CB -0.436 40.420 40.800 0.092 0.000 0.948 64 D HN 0.449 nan 8.370 nan 0.000 0.460 65 A N 0.449 123.325 122.820 0.094 0.000 1.930 65 A HA -0.087 4.233 4.320 0.000 0.000 0.217 65 A C 2.361 179.973 177.584 0.046 0.000 1.175 65 A CA 0.773 52.851 52.037 0.068 0.000 0.627 65 A CB -0.645 18.391 19.000 0.060 0.000 0.815 65 A HN 0.201 nan 8.150 nan 0.000 0.443 66 L N -0.912 120.334 121.223 0.038 0.000 2.093 66 L HA -0.129 4.211 4.340 0.000 0.000 0.208 66 L C 2.747 179.521 176.870 -0.160 0.000 1.085 66 L CA 1.622 56.414 54.840 -0.079 0.000 0.755 66 L CB -0.848 41.104 42.059 -0.179 0.000 0.904 66 L HN 0.314 nan 8.230 nan 0.000 0.435 67 T N -0.616 113.973 114.554 0.058 0.000 2.746 67 T HA -0.207 4.143 4.350 0.000 0.000 0.267 67 T C 1.686 176.438 174.700 0.087 0.000 1.039 67 T CA 1.848 64.044 62.100 0.161 0.000 1.142 67 T CB -0.322 68.763 68.868 0.361 0.000 0.866 67 T HN 0.288 nan 8.240 nan 0.000 0.444 68 N N 1.105 119.871 118.700 0.110 0.000 2.166 68 N HA -0.023 4.717 4.740 0.000 0.000 0.186 68 N C 1.868 177.487 175.510 0.181 0.000 1.019 68 N CA 1.295 54.440 53.050 0.158 0.000 0.856 68 N CB -0.345 38.222 38.487 0.133 0.000 0.993 68 N HN 0.356 nan 8.380 nan 0.000 0.426 69 A N -0.239 122.648 122.820 0.113 0.000 1.930 69 A HA -0.037 4.283 4.320 0.000 0.000 0.217 69 A C 2.341 180.028 177.584 0.172 0.000 1.175 69 A CA 1.320 53.448 52.037 0.153 0.000 0.627 69 A CB -0.749 18.323 19.000 0.120 0.000 0.815 69 A HN 0.176 nan 8.150 nan 0.000 0.443 70 V N -0.106 119.822 119.914 0.024 0.000 2.295 70 V HA -0.246 3.874 4.120 0.000 0.000 0.246 70 V C 3.010 179.063 176.094 -0.069 0.000 1.049 70 V CA 1.909 64.117 62.300 -0.155 0.000 1.024 70 V CB -1.163 30.447 31.823 -0.354 0.000 0.648 70 V HN 0.594 nan 8.190 nan 0.000 0.447 71 A N -1.578 121.220 122.820 -0.037 0.000 2.070 71 A HA -0.169 4.151 4.320 0.000 0.000 0.220 71 A C 1.597 179.002 177.584 -0.299 0.000 1.159 71 A CA 1.254 53.210 52.037 -0.135 0.000 0.656 71 A CB -0.476 18.453 19.000 -0.120 0.000 0.800 71 A HN 0.723 nan 8.150 nan 0.000 0.453 72 H N -1.394 117.686 119.070 0.017 0.000 2.505 72 H HA 0.214 4.770 4.556 0.000 0.000 0.260 72 H C 1.128 176.475 175.328 0.031 0.000 1.168 72 H CA 0.009 56.069 56.048 0.021 0.000 0.945 72 H CB 0.421 30.196 29.762 0.021 0.000 1.800 72 H HN 0.219 nan 8.280 nan 0.000 0.586 73 V N 0.583 120.548 119.914 0.085 0.000 2.720 73 V HA -0.186 3.934 4.120 0.000 0.000 0.256 73 V C 1.283 177.421 176.094 0.074 0.000 1.082 73 V CA 1.818 64.174 62.300 0.092 0.000 1.101 73 V CB 0.066 31.911 31.823 0.037 0.000 0.693 73 V HN 0.396 nan 8.190 nan 0.000 0.479 74 D N -0.417 120.017 120.400 0.057 0.000 2.347 74 D HA 0.015 4.655 4.640 0.000 0.000 0.213 74 D C 0.662 176.993 176.300 0.052 0.000 0.985 74 D CA 0.784 54.812 54.000 0.045 0.000 0.879 74 D CB 0.185 41.004 40.800 0.032 0.000 0.919 74 D HN 0.451 nan 8.370 nan 0.000 0.526 75 D N -0.311 120.134 120.400 0.075 0.000 3.060 75 D HA 0.151 4.791 4.640 0.000 0.000 0.326 75 D C 1.213 177.543 176.300 0.050 0.000 1.253 75 D CA -0.110 53.925 54.000 0.059 0.000 0.737 75 D CB 0.089 40.929 40.800 0.067 0.000 1.260 75 D HN -0.138 nan 8.370 nan 0.000 0.542 76 M N -0.095 119.529 119.600 0.040 0.000 2.175 76 M HA 0.002 4.482 4.480 0.000 0.000 0.264 76 M C -0.815 175.473 176.300 -0.019 0.000 1.063 76 M CA 1.302 56.613 55.300 0.018 0.000 1.119 76 M CB -1.066 31.539 32.600 0.009 0.000 1.377 76 M HN 0.081 nan 8.290 nan 0.000 0.415 77 P HA -0.137 nan 4.420 nan 0.000 0.216 77 P C 0.903 178.185 177.300 -0.030 0.000 1.153 77 P CA 1.254 64.335 63.100 -0.032 0.000 0.858 77 P CB -0.232 31.452 31.700 -0.026 0.000 0.789 78 N N -0.694 117.989 118.700 -0.027 0.000 2.171 78 N HA -0.071 4.669 4.740 0.000 0.000 0.184 78 N C 1.738 177.207 175.510 -0.069 0.000 1.021 78 N CA 1.359 54.386 53.050 -0.038 0.000 0.854 78 N CB -0.610 37.858 38.487 -0.031 0.000 0.994 78 N HN 0.055 nan 8.380 nan 0.000 0.426 79 A N 1.197 123.960 122.820 -0.095 0.000 1.933 79 A HA -0.038 4.282 4.320 0.000 0.000 0.218 79 A C 1.962 179.498 177.584 -0.080 0.000 1.175 79 A CA 1.036 52.981 52.037 -0.153 0.000 0.628 79 A CB -0.456 18.449 19.000 -0.158 0.000 0.814 79 A HN 0.213 nan 8.150 nan 0.000 0.444 80 L N -0.769 120.426 121.223 -0.048 0.000 2.700 80 L HA 0.134 4.474 4.340 0.000 0.000 0.234 80 L C 2.175 179.038 176.870 -0.012 0.000 1.156 80 L CA 0.235 55.058 54.840 -0.027 0.000 0.946 80 L CB 0.125 42.157 42.059 -0.044 0.000 1.216 80 L HN 0.362 nan 8.230 nan 0.000 0.493 81 S N 0.766 116.458 115.700 -0.014 0.000 2.359 81 S HA -0.226 4.244 4.470 0.000 0.000 0.224 81 S C 2.223 176.838 174.600 0.024 0.000 1.035 81 S CA 1.746 59.946 58.200 0.000 0.000 1.018 81 S CB 0.099 63.297 63.200 -0.004 0.000 0.876 81 S HN 0.542 nan 8.310 nan 0.000 0.448 82 A N 0.817 123.654 122.820 0.029 0.000 1.930 82 A HA 0.013 4.333 4.320 0.000 0.000 0.217 82 A C 2.093 179.723 177.584 0.077 0.000 1.175 82 A CA 1.452 53.518 52.037 0.049 0.000 0.627 82 A CB -0.751 18.273 19.000 0.041 0.000 0.815 82 A HN 0.520 nan 8.150 nan 0.000 0.443 83 L N -0.374 120.901 121.223 0.087 0.000 2.093 83 L HA -0.066 4.274 4.340 0.000 0.000 0.208 83 L C 2.653 179.648 176.870 0.208 0.000 1.085 83 L CA 2.234 57.170 54.840 0.161 0.000 0.755 83 L CB -0.601 41.539 42.059 0.135 0.000 0.904 83 L HN 0.368 nan 8.230 nan 0.000 0.435 84 S N -0.981 114.776 115.700 0.094 0.000 2.368 84 S HA -0.178 4.292 4.470 0.000 0.000 0.224 84 S C 1.695 176.319 174.600 0.041 0.000 1.029 84 S CA 1.369 59.605 58.200 0.060 0.000 0.988 84 S CB -0.326 62.872 63.200 -0.003 0.000 0.838 84 S HN 0.530 nan 8.310 nan 0.000 0.462 85 D N 1.122 121.545 120.400 0.039 0.000 2.123 85 D HA -0.093 4.547 4.640 0.000 0.000 0.196 85 D C 1.885 178.197 176.300 0.020 0.000 0.992 85 D CA 0.947 54.968 54.000 0.036 0.000 0.833 85 D CB -0.537 40.342 40.800 0.131 0.000 0.954 85 D HN 0.363 nan 8.370 nan 0.000 0.455 86 L N 0.288 121.551 121.223 0.066 0.000 2.027 86 L HA -0.158 4.182 4.340 0.000 0.000 0.206 86 L C 2.010 178.841 176.870 -0.065 0.000 1.074 86 L CA 1.896 56.745 54.840 0.015 0.000 0.745 86 L CB -0.522 41.545 42.059 0.014 0.000 0.898 86 L HN 0.033 nan 8.230 nan 0.000 0.433 87 H N -0.788 118.284 119.070 0.003 0.000 2.357 87 H HA 0.045 4.601 4.556 0.000 0.000 0.301 87 H C 2.159 177.334 175.328 -0.254 0.000 1.082 87 H CA 1.437 57.505 56.048 0.034 0.000 1.342 87 H CB -0.365 29.556 29.762 0.266 0.000 1.389 87 H HN 0.489 nan 8.280 nan 0.000 0.511 88 A N -0.054 122.584 122.820 -0.303 0.000 1.930 88 A HA -0.152 4.168 4.320 0.000 0.000 0.217 88 A C 1.481 178.686 177.584 -0.633 0.000 1.175 88 A CA 1.719 53.277 52.037 -0.798 0.000 0.627 88 A CB -0.389 18.196 19.000 -0.691 0.000 0.815 88 A HN 0.570 nan 8.150 nan 0.000 0.443 89 H N -2.545 116.414 119.070 -0.184 0.000 2.639 89 H HA 0.224 4.780 4.556 0.000 0.000 0.267 89 H C 1.950 177.207 175.328 -0.118 0.000 0.958 89 H CA 0.895 56.863 56.048 -0.133 0.000 1.221 89 H CB 0.563 30.278 29.762 -0.079 0.000 1.446 89 H HN 0.391 nan 8.280 nan 0.000 0.512 90 K N 0.718 121.098 120.400 -0.033 0.000 2.324 90 K HA 0.111 4.431 4.320 0.000 0.000 0.222 90 K C 1.657 178.200 176.600 -0.095 0.000 1.107 90 K CA 0.134 56.388 56.287 -0.055 0.000 0.873 90 K CB 0.202 32.673 32.500 -0.047 0.000 1.270 90 K HN 0.068 nan 8.250 nan 0.000 0.456 91 L N 1.044 122.184 121.223 -0.138 0.000 2.017 91 L HA -0.021 4.319 4.340 0.000 0.000 0.208 91 L C 0.684 177.514 176.870 -0.068 0.000 1.073 91 L CA 1.112 55.867 54.840 -0.141 0.000 0.745 91 L CB -0.406 41.499 42.059 -0.257 0.000 0.894 91 L HN 0.333 nan 8.230 nan 0.000 0.432 92 R N -0.808 119.633 120.500 -0.098 0.000 3.422 92 R HA -0.134 4.207 4.340 0.000 0.000 0.267 92 R C -0.564 175.813 176.300 0.128 0.000 1.074 92 R CA -0.135 55.915 56.100 -0.084 0.000 0.718 92 R CB -2.146 28.109 30.300 -0.075 0.000 1.157 92 R HN 0.104 nan 8.270 nan 0.000 0.440 93 V N 1.347 121.346 119.914 0.141 0.000 2.529 93 V HA -0.024 4.096 4.120 0.000 0.000 0.292 93 V C 1.226 177.440 176.094 0.199 0.000 1.028 93 V CA 0.035 62.258 62.300 -0.128 0.000 1.074 93 V CB 1.058 32.660 31.823 -0.367 0.000 0.958 93 V HN 0.185 nan 8.190 nan 0.000 0.481 94 D N 6.740 127.242 120.400 0.170 0.000 2.493 94 D HA 0.023 4.663 4.640 0.000 0.000 0.240 94 D C -1.481 174.927 176.300 0.180 0.000 1.142 94 D CA -1.133 53.006 54.000 0.231 0.000 0.872 94 D CB 1.803 42.739 40.800 0.227 0.000 1.173 94 D HN 0.275 nan 8.370 nan 0.000 0.467 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 1.531 178.905 177.300 0.122 0.000 1.148 95 P CA 1.040 64.151 63.100 0.019 0.000 0.834 95 P CB 0.017 31.599 31.700 -0.197 0.000 0.783 96 V N -2.611 117.346 119.914 0.072 0.000 2.568 96 V HA -0.257 3.863 4.120 0.000 0.000 0.253 96 V C 1.531 177.637 176.094 0.020 0.000 1.072 96 V CA 2.174 64.496 62.300 0.037 0.000 1.084 96 V CB -1.879 29.959 31.823 0.025 0.000 0.676 96 V HN 0.054 nan 8.190 nan 0.000 0.469 97 N N 0.240 118.951 118.700 0.018 0.000 2.396 97 N HA 0.086 4.826 4.740 0.000 0.000 0.180 97 N C 1.359 176.763 175.510 -0.177 0.000 1.028 97 N CA 1.312 54.301 53.050 -0.102 0.000 0.893 97 N CB -0.410 37.971 38.487 -0.177 0.000 0.967 97 N HN 0.551 nan 8.380 nan 0.000 0.440 98 F N 1.374 121.256 119.950 -0.114 0.000 2.216 98 F HA -0.040 4.487 4.527 0.000 0.000 0.300 98 F C 1.991 177.730 175.800 -0.103 0.000 1.085 98 F CA 0.959 58.890 58.000 -0.116 0.000 1.326 98 F CB -0.135 38.771 39.000 -0.156 0.000 1.027 98 F HN -0.046 nan 8.300 nan 0.000 0.497 99 K N 0.191 120.618 120.400 0.045 0.000 2.148 99 K HA -0.107 4.213 4.320 0.000 0.000 0.204 99 K C 1.951 178.504 176.600 -0.078 0.000 1.050 99 K CA 1.061 57.338 56.287 -0.017 0.000 0.942 99 K CB -0.290 32.181 32.500 -0.047 0.000 0.724 99 K HN 0.307 nan 8.250 nan 0.000 0.446 100 L N 0.277 121.393 121.223 -0.179 0.000 2.044 100 L HA -0.144 4.196 4.340 0.000 0.000 0.205 100 L C 2.349 179.167 176.870 -0.086 0.000 1.075 100 L CA 0.478 55.121 54.840 -0.328 0.000 0.747 100 L CB -0.445 41.307 42.059 -0.512 0.000 0.903 100 L HN 0.136 nan 8.230 nan 0.000 0.435 101 L N -0.412 120.770 121.223 -0.069 0.000 2.083 101 L HA -0.144 4.196 4.340 0.000 0.000 0.209 101 L C 2.585 179.467 176.870 0.021 0.000 1.083 101 L CA 1.665 56.487 54.840 -0.030 0.000 0.752 101 L CB -0.491 41.520 42.059 -0.081 0.000 0.899 101 L HN 0.079 nan 8.230 nan 0.000 0.433 102 S N -1.307 114.414 115.700 0.036 0.000 2.359 102 S HA -0.283 4.187 4.470 0.000 0.000 0.224 102 S C 1.939 176.607 174.600 0.113 0.000 1.035 102 S CA 1.497 59.739 58.200 0.069 0.000 1.018 102 S CB -0.626 62.611 63.200 0.062 0.000 0.876 102 S HN 0.767 nan 8.310 nan 0.000 0.448 103 H N 0.551 119.645 119.070 0.039 0.000 2.319 103 H HA -0.086 4.470 4.556 0.000 0.000 0.299 103 H C 2.137 177.519 175.328 0.091 0.000 1.092 103 H CA 1.902 57.998 56.048 0.079 0.000 1.302 103 H CB -0.718 29.093 29.762 0.082 0.000 1.373 103 H HN 0.373 nan 8.280 nan 0.000 0.497 104 C N 0.046 119.365 119.300 0.031 0.000 2.422 104 C HA -0.051 4.409 4.460 0.000 0.000 0.279 104 C C 2.930 177.882 174.990 -0.063 0.000 1.305 104 C CA 0.812 59.807 59.018 -0.038 0.000 1.757 104 C CB -1.125 26.650 27.740 0.059 0.000 1.962 104 C HN 0.551 nan 8.230 nan 0.000 0.499 105 L N -0.160 121.062 121.223 -0.001 0.000 2.056 105 L HA -0.142 4.198 4.340 0.000 0.000 0.207 105 L C 2.527 179.413 176.870 0.027 0.000 1.078 105 L CA 0.959 55.828 54.840 0.048 0.000 0.749 105 L CB -0.633 41.498 42.059 0.120 0.000 0.901 105 L HN 0.254 nan 8.230 nan 0.000 0.433 106 L N -0.671 120.560 121.223 0.013 0.000 2.042 106 L HA -0.189 4.151 4.340 0.000 0.000 0.210 106 L C 2.376 179.112 176.870 -0.224 0.000 1.076 106 L CA 1.582 56.420 54.840 -0.003 0.000 0.749 106 L CB -0.363 41.745 42.059 0.081 0.000 0.893 106 L HN -0.049 nan 8.230 nan 0.000 0.432 107 V N -1.183 118.557 119.914 -0.289 0.000 2.358 107 V HA -0.293 3.828 4.120 0.000 0.000 0.246 107 V C 2.425 178.327 176.094 -0.319 0.000 1.047 107 V CA 2.131 64.225 62.300 -0.344 0.000 1.035 107 V CB -0.905 30.718 31.823 -0.334 0.000 0.658 107 V HN 0.514 nan 8.190 nan 0.000 0.452 108 T N 0.581 114.997 114.554 -0.229 0.000 2.684 108 T HA -0.165 4.185 4.350 0.000 0.000 0.267 108 T C 1.888 176.428 174.700 -0.267 0.000 1.036 108 T CA 1.663 63.641 62.100 -0.203 0.000 1.148 108 T CB -0.326 68.470 68.868 -0.120 0.000 0.863 108 T HN 0.299 nan 8.240 nan 0.000 0.436 109 L N 0.747 121.825 121.223 -0.243 0.000 2.046 109 L HA -0.095 4.245 4.340 0.000 0.000 0.208 109 L C 3.071 179.664 176.870 -0.462 0.000 1.077 109 L CA 1.235 55.937 54.840 -0.230 0.000 0.747 109 L CB -0.724 41.332 42.059 -0.005 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N 0.132 122.423 122.820 -0.882 0.000 1.908 110 A HA -0.202 4.118 4.320 0.000 0.000 0.218 110 A C 2.452 179.702 177.584 -0.557 0.000 1.181 110 A CA 1.858 53.195 52.037 -1.166 0.000 0.627 110 A CB -0.737 17.463 19.000 -1.333 0.000 0.818 110 A HN 0.413 nan 8.150 nan 0.000 0.445 111 A N -2.276 120.263 122.820 -0.469 0.000 2.119 111 A HA -0.067 4.253 4.320 0.000 0.000 0.217 111 A C 1.752 179.011 177.584 -0.542 0.000 1.153 111 A CA 1.265 53.032 52.037 -0.449 0.000 0.692 111 A CB -0.541 18.179 19.000 -0.467 0.000 0.799 111 A HN 0.674 nan 8.150 nan 0.000 0.458 112 H N -1.808 117.048 119.070 -0.356 0.000 2.893 112 H HA 0.346 4.902 4.556 0.000 0.000 0.270 112 H C -0.444 174.785 175.328 -0.165 0.000 1.095 112 H CA 0.127 55.988 56.048 -0.312 0.000 1.186 112 H CB 0.534 29.935 29.762 -0.601 0.000 1.562 112 H HN 0.305 nan 8.280 nan 0.000 0.536 113 L N 2.838 124.027 121.223 -0.057 0.000 2.637 113 L HA 0.220 4.560 4.340 0.000 0.000 0.241 113 L C -1.612 175.281 176.870 0.038 0.000 1.398 113 L CA -1.358 53.497 54.840 0.025 0.000 0.895 113 L CB 1.595 43.708 42.059 0.090 0.000 1.183 113 L HN -0.085 nan 8.230 nan 0.000 0.497 114 P HA -0.204 nan 4.420 nan 0.000 0.215 114 P C 1.372 178.707 177.300 0.059 0.000 1.157 114 P CA 1.493 64.606 63.100 0.021 0.000 0.868 114 P CB 0.500 32.199 31.700 -0.002 0.000 0.788 115 A N -0.477 122.377 122.820 0.056 0.000 1.975 115 A HA -0.089 4.231 4.320 0.000 0.000 0.215 115 A C 2.285 179.915 177.584 0.078 0.000 1.170 115 A CA 1.356 53.428 52.037 0.058 0.000 0.656 115 A CB -0.932 18.093 19.000 0.042 0.000 0.821 115 A HN 0.145 nan 8.150 nan 0.000 0.449 116 E N -1.122 119.138 120.200 0.101 0.000 2.158 116 E HA 0.002 4.352 4.350 0.000 0.000 0.191 116 E C 0.310 177.002 176.600 0.154 0.000 0.982 116 E CA 0.204 56.672 56.400 0.112 0.000 0.823 116 E CB -0.219 29.550 29.700 0.115 0.000 0.766 116 E HN 0.404 nan 8.360 nan 0.000 0.468 117 F N 2.515 122.478 119.950 0.022 0.000 2.668 117 F HA 0.105 4.632 4.527 0.000 0.000 0.365 117 F C 0.151 175.978 175.800 0.046 0.000 1.165 117 F CA -0.034 57.980 58.000 0.024 0.000 1.344 117 F CB -0.807 38.183 39.000 -0.016 0.000 1.658 117 F HN -0.146 nan 8.300 nan 0.000 0.620 118 T N 0.109 114.633 114.554 -0.051 0.000 2.813 118 T HA 0.167 4.517 4.350 0.000 0.000 0.297 118 T C -1.405 173.208 174.700 -0.145 0.000 1.036 118 T CA -1.424 60.641 62.100 -0.058 0.000 1.044 118 T CB 0.998 69.849 68.868 -0.028 0.000 0.993 118 T HN 0.083 nan 8.240 nan 0.000 0.535 119 P HA -0.093 nan 4.420 nan 0.000 0.216 119 P C 1.676 178.907 177.300 -0.114 0.000 1.153 119 P CA 1.696 64.743 63.100 -0.089 0.000 0.858 119 P CB -0.342 31.326 31.700 -0.053 0.000 0.789 120 A N -0.922 121.848 122.820 -0.083 0.000 1.930 120 A HA -0.124 4.196 4.320 0.000 0.000 0.217 120 A C 2.310 179.851 177.584 -0.071 0.000 1.175 120 A CA 1.604 53.600 52.037 -0.068 0.000 0.627 120 A CB -1.558 17.416 19.000 -0.042 0.000 0.815 120 A HN 0.050 nan 8.150 nan 0.000 0.443 121 V N -0.710 119.147 119.914 -0.096 0.000 2.453 121 V HA -0.247 3.873 4.120 0.000 0.000 0.247 121 V C 2.344 178.357 176.094 -0.136 0.000 1.048 121 V CA 2.067 64.313 62.300 -0.090 0.000 1.049 121 V CB -1.039 30.744 31.823 -0.066 0.000 0.672 121 V HN 0.852 nan 8.190 nan 0.000 0.457 122 H N 0.455 119.227 119.070 -0.496 0.000 2.289 122 H HA -0.239 4.317 4.556 0.000 0.000 0.296 122 H C 2.260 177.481 175.328 -0.177 0.000 1.091 122 H CA 1.684 57.382 56.048 -0.584 0.000 1.274 122 H CB 0.076 29.401 29.762 -0.727 0.000 1.364 122 H HN 0.416 nan 8.280 nan 0.000 0.490 123 A N 0.074 122.868 122.820 -0.044 0.000 1.877 123 A HA -0.179 4.141 4.320 0.000 0.000 0.216 123 A C 2.607 180.209 177.584 0.029 0.000 1.186 123 A CA 1.826 53.836 52.037 -0.044 0.000 0.620 123 A CB -0.817 18.133 19.000 -0.084 0.000 0.822 123 A HN 0.514 nan 8.150 nan 0.000 0.443 124 S N -0.092 115.624 115.700 0.026 0.000 2.368 124 S HA -0.105 4.365 4.470 0.000 0.000 0.225 124 S C 1.825 176.496 174.600 0.119 0.000 1.030 124 S CA 1.507 59.739 58.200 0.054 0.000 0.999 124 S CB -0.471 62.743 63.200 0.023 0.000 0.844 124 S HN 0.493 nan 8.310 nan 0.000 0.459 125 L N 1.055 122.363 121.223 0.140 0.000 2.083 125 L HA -0.146 4.194 4.340 0.000 0.000 0.209 125 L C 2.384 179.408 176.870 0.258 0.000 1.083 125 L CA 1.320 56.298 54.840 0.231 0.000 0.752 125 L CB -0.539 41.676 42.059 0.261 0.000 0.899 125 L HN 0.237 nan 8.230 nan 0.000 0.433 126 D N 0.235 120.766 120.400 0.219 0.000 2.097 126 D HA -0.189 4.451 4.640 0.000 0.000 0.195 126 D C 2.168 178.540 176.300 0.121 0.000 0.989 126 D CA 1.358 55.469 54.000 0.184 0.000 0.827 126 D CB 0.153 41.068 40.800 0.192 0.000 0.966 126 D HN 0.109 nan 8.370 nan 0.000 0.456 127 K N -0.784 119.680 120.400 0.107 0.000 2.063 127 K HA -0.146 4.174 4.320 0.000 0.000 0.208 127 K C 2.108 178.761 176.600 0.088 0.000 1.048 127 K CA 1.039 57.370 56.287 0.075 0.000 0.928 127 K CB -0.376 32.162 32.500 0.063 0.000 0.713 127 K HN 0.206 nan 8.250 nan 0.000 0.442 128 F N 1.873 121.823 119.950 -0.001 0.000 2.102 128 F HA -0.162 4.365 4.527 0.000 0.000 0.298 128 F C 1.700 177.480 175.800 -0.034 0.000 1.105 128 F CA 1.359 59.344 58.000 -0.025 0.000 1.239 128 F CB -0.236 38.744 39.000 -0.033 0.000 0.991 128 F HN -0.121 nan 8.300 nan 0.000 0.474 129 L N 0.007 121.140 121.223 -0.151 0.000 2.141 129 L HA -0.130 4.210 4.340 0.000 0.000 0.209 129 L C 2.803 179.559 176.870 -0.190 0.000 1.094 129 L CA 0.990 55.684 54.840 -0.243 0.000 0.763 129 L CB -1.214 40.834 42.059 -0.018 0.000 0.908 129 L HN 0.265 nan 8.230 nan 0.000 0.437 130 A N -0.840 121.917 122.820 -0.105 0.000 1.933 130 A HA -0.229 4.091 4.320 0.000 0.000 0.218 130 A C 2.561 180.054 177.584 -0.153 0.000 1.175 130 A CA 2.055 54.033 52.037 -0.097 0.000 0.628 130 A CB -0.635 18.336 19.000 -0.048 0.000 0.814 130 A HN 0.348 nan 8.150 nan 0.000 0.444 131 S N -0.700 114.895 115.700 -0.176 0.000 2.368 131 S HA -0.114 4.356 4.470 0.000 0.000 0.224 131 S C 1.919 176.368 174.600 -0.253 0.000 1.029 131 S CA 1.511 59.601 58.200 -0.183 0.000 0.988 131 S CB -0.471 62.651 63.200 -0.130 0.000 0.838 131 S HN 0.295 nan 8.310 nan 0.000 0.462 132 V N 1.488 121.172 119.914 -0.384 0.000 2.287 132 V HA -0.141 3.980 4.120 0.000 0.000 0.248 132 V C 2.653 178.577 176.094 -0.283 0.000 1.053 132 V CA 2.221 64.298 62.300 -0.371 0.000 1.027 132 V CB -1.063 30.451 31.823 -0.515 0.000 0.646 132 V HN 0.481 nan 8.190 nan 0.000 0.447 133 S N -0.412 115.134 115.700 -0.257 0.000 2.370 133 S HA -0.220 4.250 4.470 0.000 0.000 0.226 133 S C 2.081 176.414 174.600 -0.446 0.000 1.033 133 S CA 1.984 59.995 58.200 -0.315 0.000 1.011 133 S CB -0.469 62.634 63.200 -0.161 0.000 0.852 133 S HN 0.692 nan 8.310 nan 0.000 0.457 134 T N 2.159 116.529 114.554 -0.308 0.000 2.684 134 T HA -0.081 4.269 4.350 0.000 0.000 0.267 134 T C 1.946 176.487 174.700 -0.265 0.000 1.036 134 T CA 1.374 63.310 62.100 -0.273 0.000 1.148 134 T CB -0.465 68.293 68.868 -0.184 0.000 0.863 134 T HN 0.199 nan 8.240 nan 0.000 0.436 135 V N 1.564 121.340 119.914 -0.230 0.000 2.295 135 V HA -0.112 4.008 4.120 0.000 0.000 0.246 135 V C 2.456 178.425 176.094 -0.209 0.000 1.049 135 V CA 1.476 63.666 62.300 -0.183 0.000 1.024 135 V CB -0.691 31.045 31.823 -0.145 0.000 0.648 135 V HN 0.457 nan 8.190 nan 0.000 0.447 136 L N 0.667 121.711 121.223 -0.299 0.000 2.275 136 L HA -0.102 4.238 4.340 0.000 0.000 0.215 136 L C 2.236 178.884 176.870 -0.370 0.000 1.119 136 L CA 1.795 56.439 54.840 -0.327 0.000 0.790 136 L CB -0.759 41.048 42.059 -0.419 0.000 0.919 136 L HN 0.594 nan 8.230 nan 0.000 0.443 137 T N -5.375 108.852 114.554 -0.544 0.000 3.092 137 T HA 0.039 4.389 4.350 0.000 0.000 0.258 137 T C 1.709 176.245 174.700 -0.273 0.000 1.031 137 T CA 0.374 62.087 62.100 -0.645 0.000 0.925 137 T CB 0.136 68.403 68.868 -1.001 0.000 1.036 137 T HN 0.297 nan 8.240 nan 0.000 0.544 138 S N 1.906 117.511 115.700 -0.159 0.000 2.447 138 S HA 0.028 4.498 4.470 0.000 0.000 0.233 138 S C 1.519 176.111 174.600 -0.014 0.000 1.006 138 S CA 0.240 58.387 58.200 -0.090 0.000 0.957 138 S CB -0.408 62.739 63.200 -0.087 0.000 0.773 138 S HN 0.592 nan 8.310 nan 0.000 0.507 139 K N -0.642 119.780 120.400 0.037 0.000 2.414 139 K HA 0.279 4.599 4.320 0.000 0.000 0.204 139 K C 0.373 177.000 176.600 0.045 0.000 1.026 139 K CA -0.245 56.057 56.287 0.025 0.000 1.108 139 K CB 0.021 32.499 32.500 -0.038 0.000 0.855 139 K HN 0.213 nan 8.250 nan 0.000 0.517 140 Y N 2.174 122.407 120.300 -0.112 0.000 2.274 140 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 140 Y C 1.056 176.939 175.900 -0.029 0.000 1.145 140 Y CA 0.965 59.016 58.100 -0.083 0.000 1.203 140 Y CB 0.090 38.506 38.460 -0.073 0.000 0.984 140 Y HN 0.124 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.573 120.500 0.122 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.147 56.100 0.078 0.000 0.921 141 R CB 0.000 30.345 30.300 0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535