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 1y09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVAFKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 3.118 124.358 121.223 0.029 0.000 2.426 2 L HA 0.726 5.065 4.340 -0.002 0.000 0.271 2 L C 1.218 178.102 176.870 0.022 0.000 1.169 2 L CA -0.346 54.516 54.840 0.038 0.000 0.836 2 L CB 1.413 43.510 42.059 0.063 0.000 1.112 2 L HN 1.014 nan 8.230 nan 0.000 0.465 3 S N 1.508 117.218 115.700 0.017 0.000 2.690 3 S HA 0.450 4.919 4.470 -0.002 0.000 0.291 3 S C -2.025 172.579 174.600 0.006 0.000 1.138 3 S CA -1.417 56.788 58.200 0.009 0.000 1.013 3 S CB 1.669 64.872 63.200 0.005 0.000 1.053 3 S HN 0.345 nan 8.310 nan 0.000 0.539 4 P HA -0.161 nan 4.420 nan 0.000 0.216 4 P C 1.607 178.905 177.300 -0.003 0.000 1.157 4 P CA 2.320 65.420 63.100 -0.000 0.000 0.880 4 P CB -0.290 31.410 31.700 -0.001 0.000 0.791 5 A N -0.362 122.457 122.820 -0.003 0.000 1.902 5 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 5 A C 2.035 179.616 177.584 -0.005 0.000 1.181 5 A CA 2.123 54.158 52.037 -0.005 0.000 0.623 5 A CB -1.395 17.602 19.000 -0.005 0.000 0.818 5 A HN 0.114 nan 8.150 nan 0.000 0.443 6 D N -0.081 120.319 120.400 0.000 0.000 2.097 6 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 6 D C 1.922 178.214 176.300 -0.013 0.000 0.989 6 D CA 1.489 55.492 54.000 0.005 0.000 0.827 6 D CB -0.306 40.509 40.800 0.025 0.000 0.966 6 D HN 0.506 nan 8.370 nan 0.000 0.456 7 K N 0.030 120.422 120.400 -0.014 0.000 2.097 7 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 7 K C 2.184 178.757 176.600 -0.045 0.000 1.049 7 K CA 1.100 57.366 56.287 -0.036 0.000 0.933 7 K CB -0.154 32.335 32.500 -0.019 0.000 0.717 7 K HN 0.042 nan 8.250 nan 0.000 0.442 8 T N 1.057 115.596 114.554 -0.025 0.000 2.777 8 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 8 T C 1.520 176.211 174.700 -0.016 0.000 1.040 8 T CA 1.270 63.359 62.100 -0.018 0.000 1.141 8 T CB -0.262 68.600 68.868 -0.010 0.000 0.868 8 T HN 0.328 nan 8.240 nan 0.000 0.444 9 N N 0.315 119.007 118.700 -0.014 0.000 2.120 9 N HA -0.076 4.662 4.740 -0.002 0.000 0.188 9 N C 1.848 177.355 175.510 -0.004 0.000 1.024 9 N CA 0.760 53.807 53.050 -0.004 0.000 0.852 9 N CB -0.095 38.390 38.487 -0.004 0.000 1.003 9 N HN 0.109 nan 8.380 nan 0.000 0.424 10 V N 1.848 121.732 119.914 -0.051 0.000 2.307 10 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 10 V C 2.109 178.160 176.094 -0.072 0.000 1.045 10 V CA 1.573 63.799 62.300 -0.124 0.000 1.024 10 V CB -0.321 31.286 31.823 -0.360 0.000 0.651 10 V HN 0.262 nan 8.190 nan 0.000 0.449 11 K N 0.084 120.442 120.400 -0.070 0.000 2.097 11 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 11 K C 2.263 178.890 176.600 0.046 0.000 1.049 11 K CA 1.490 57.770 56.287 -0.012 0.000 0.933 11 K CB -0.394 32.091 32.500 -0.026 0.000 0.717 11 K HN 0.482 nan 8.250 nan 0.000 0.442 12 A N 1.551 124.391 122.820 0.032 0.000 1.898 12 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 12 A C 2.378 180.005 177.584 0.071 0.000 1.181 12 A CA 1.809 53.872 52.037 0.043 0.000 0.620 12 A CB -0.542 18.476 19.000 0.029 0.000 0.819 12 A HN 0.327 nan 8.150 nan 0.000 0.442 13 A N -1.810 121.069 122.820 0.099 0.000 1.897 13 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 13 A C 2.135 179.814 177.584 0.158 0.000 1.181 13 A CA 1.144 53.262 52.037 0.136 0.000 0.620 13 A CB -0.778 18.328 19.000 0.177 0.000 0.821 13 A HN 0.799 nan 8.150 nan 0.000 0.443 14 W N 0.694 121.992 121.300 -0.003 0.000 2.388 14 W HA -0.108 4.551 4.660 -0.001 0.000 0.294 14 W C 2.194 178.716 176.519 0.005 0.000 1.212 14 W CA 1.310 58.656 57.345 0.001 0.000 1.271 14 W CB -0.391 29.036 29.460 -0.055 0.000 1.126 14 W HN 0.426 nan 8.180 nan 0.000 0.535 15 G N 0.980 109.856 108.800 0.127 0.000 2.469 15 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.219 15 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.219 15 G C 1.613 176.501 174.900 -0.021 0.000 1.150 15 G CA 0.969 46.093 45.100 0.040 0.000 0.763 15 G HN 0.046 nan 8.290 nan 0.000 0.561 16 K N 0.202 120.598 120.400 -0.007 0.000 2.097 16 K HA 0.042 4.360 4.320 -0.002 0.000 0.205 16 K C 2.706 179.284 176.600 -0.036 0.000 1.050 16 K CA 0.581 56.866 56.287 -0.004 0.000 0.938 16 K CB -0.880 31.641 32.500 0.034 0.000 0.718 16 K HN 0.278 nan 8.250 nan 0.000 0.442 17 V N 0.584 120.413 119.914 -0.141 0.000 2.252 17 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 17 V C 1.901 177.827 176.094 -0.281 0.000 1.056 17 V CA 2.065 64.220 62.300 -0.242 0.000 1.022 17 V CB -1.240 30.158 31.823 -0.708 0.000 0.641 17 V HN 0.624 nan 8.190 nan 0.000 0.445 18 G N -0.098 108.516 108.800 -0.310 0.000 2.660 18 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.321 18 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.321 18 G C 0.647 175.370 174.900 -0.296 0.000 1.246 18 G CA 0.575 45.532 45.100 -0.239 0.000 1.000 18 G HN 1.581 nan 8.290 nan 0.000 0.550 19 A N -0.083 122.522 122.820 -0.359 0.000 3.117 19 A HA 0.560 4.879 4.320 -0.002 0.000 0.255 19 A C 0.853 178.046 177.584 -0.652 0.000 1.583 19 A CA 0.924 52.725 52.037 -0.393 0.000 1.234 19 A CB -0.496 18.305 19.000 -0.332 0.000 1.076 19 A HN 0.691 nan 8.150 nan 0.000 0.653 20 H N -0.914 117.881 119.070 -0.457 0.000 3.535 20 H HA 0.277 4.831 4.556 -0.002 0.000 0.260 20 H C 2.049 176.848 175.328 -0.882 0.000 1.173 20 H CA 0.465 56.042 56.048 -0.786 0.000 1.168 20 H CB 0.095 29.153 29.762 -1.174 0.000 1.568 20 H HN 0.558 nan 8.280 nan 0.000 0.602 21 A N 1.044 123.592 122.820 -0.453 0.000 1.859 21 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 21 A C 2.635 180.130 177.584 -0.148 0.000 1.209 21 A CA 2.406 54.271 52.037 -0.286 0.000 0.639 21 A CB -1.305 17.656 19.000 -0.064 0.000 0.835 21 A HN 0.436 nan 8.150 nan 0.000 0.450 22 G N -0.885 107.855 108.800 -0.100 0.000 2.491 22 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.218 22 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.218 22 G C 1.473 176.345 174.900 -0.047 0.000 1.180 22 G CA 1.353 46.429 45.100 -0.041 0.000 0.774 22 G HN 0.724 nan 8.290 nan 0.000 0.562 23 E N -0.514 119.625 120.200 -0.101 0.000 2.068 23 E HA -0.257 4.092 4.350 -0.002 0.000 0.207 23 E C 2.291 178.920 176.600 0.047 0.000 1.032 23 E CA 1.604 57.966 56.400 -0.064 0.000 0.839 23 E CB -0.295 29.327 29.700 -0.130 0.000 0.758 23 E HN 0.510 nan 8.360 nan 0.000 0.457 24 Y N -0.122 120.091 120.300 -0.145 0.000 2.274 24 Y HA -0.023 4.526 4.550 -0.002 0.000 0.290 24 Y C 2.459 178.326 175.900 -0.054 0.000 1.145 24 Y CA 0.918 58.926 58.100 -0.153 0.000 1.203 24 Y CB -1.316 37.011 38.460 -0.221 0.000 0.984 24 Y HN 0.187 nan 8.280 nan 0.000 0.533 25 G N -0.232 108.640 108.800 0.120 0.000 2.421 25 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 25 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 25 G C 1.986 176.901 174.900 0.024 0.000 1.171 25 G CA 1.224 46.369 45.100 0.075 0.000 0.775 25 G HN 0.452 nan 8.290 nan 0.000 0.543 26 A N 0.689 123.523 122.820 0.024 0.000 1.877 26 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 26 A C 2.151 179.741 177.584 0.009 0.000 1.186 26 A CA 2.060 54.103 52.037 0.010 0.000 0.620 26 A CB -0.549 18.453 19.000 0.003 0.000 0.822 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 E N -0.122 120.099 120.200 0.034 0.000 2.058 27 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 27 E C 2.178 178.780 176.600 0.003 0.000 0.997 27 E CA 1.220 57.642 56.400 0.037 0.000 0.801 27 E CB -0.302 29.446 29.700 0.080 0.000 0.746 27 E HN 0.528 nan 8.360 nan 0.000 0.450 28 A N 1.145 123.964 122.820 -0.002 0.000 1.873 28 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 28 A C 2.250 179.771 177.584 -0.106 0.000 1.193 28 A CA 1.672 53.687 52.037 -0.036 0.000 0.629 28 A CB -0.914 18.081 19.000 -0.008 0.000 0.826 28 A HN 0.343 nan 8.150 nan 0.000 0.447 29 L N -0.988 120.147 121.223 -0.146 0.000 2.042 29 L HA -0.246 4.092 4.340 -0.002 0.000 0.210 29 L C 2.721 179.380 176.870 -0.353 0.000 1.076 29 L CA 2.015 56.649 54.840 -0.344 0.000 0.749 29 L CB -0.518 41.398 42.059 -0.237 0.000 0.893 29 L HN 0.628 nan 8.230 nan 0.000 0.432 30 E N 0.315 120.485 120.200 -0.049 0.000 2.072 30 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 30 E C 2.349 178.984 176.600 0.058 0.000 0.985 30 E CA 1.006 57.469 56.400 0.105 0.000 0.801 30 E CB 0.103 29.863 29.700 0.102 0.000 0.750 30 E HN 0.363 nan 8.360 nan 0.000 0.452 31 R N 0.061 120.560 120.500 -0.002 0.000 2.091 31 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 31 R C 2.529 178.835 176.300 0.011 0.000 1.136 31 R CA 1.874 57.972 56.100 -0.002 0.000 0.959 31 R CB -0.359 29.927 30.300 -0.023 0.000 0.856 31 R HN 0.337 nan 8.270 nan 0.000 0.437 32 M N -0.034 119.544 119.600 -0.037 0.000 2.099 32 M HA -0.142 4.337 4.480 -0.002 0.000 0.262 32 M C 1.379 177.738 176.300 0.099 0.000 1.067 32 M CA 1.720 57.053 55.300 0.056 0.000 1.124 32 M CB -0.017 32.493 32.600 -0.150 0.000 1.353 32 M HN 0.011 nan 8.290 nan 0.000 0.410 33 F N 0.825 120.837 119.950 0.105 0.000 2.161 33 F HA -0.204 4.322 4.527 -0.002 0.000 0.300 33 F C 2.074 177.910 175.800 0.061 0.000 1.089 33 F CA 1.361 59.412 58.000 0.084 0.000 1.282 33 F CB -1.034 37.987 39.000 0.036 0.000 1.010 33 F HN 0.173 nan 8.300 nan 0.000 0.485 34 L N -1.680 119.662 121.223 0.200 0.000 2.127 34 L HA -0.102 4.237 4.340 -0.002 0.000 0.203 34 L C 2.385 179.241 176.870 -0.025 0.000 1.080 34 L CA 0.955 55.843 54.840 0.081 0.000 0.768 34 L CB -0.737 41.352 42.059 0.049 0.000 0.924 34 L HN -0.020 nan 8.230 nan 0.000 0.444 35 S N -0.520 115.106 115.700 -0.123 0.000 2.387 35 S HA 0.020 4.489 4.470 -0.002 0.000 0.226 35 S C 0.364 174.590 174.600 -0.623 0.000 1.026 35 S CA 0.951 58.887 58.200 -0.440 0.000 0.972 35 S CB 0.005 62.809 63.200 -0.660 0.000 0.814 35 S HN 0.186 nan 8.310 nan 0.000 0.477 36 F N 0.746 120.751 119.950 0.091 0.000 2.550 36 F HA 0.403 4.929 4.527 -0.001 0.000 0.348 36 F C -2.319 173.564 175.800 0.139 0.000 1.219 36 F CA -2.439 55.620 58.000 0.098 0.000 1.203 36 F CB 1.054 40.106 39.000 0.087 0.000 1.436 36 F HN -0.041 nan 8.300 nan 0.000 0.541 37 P HA -0.171 nan 4.420 nan 0.000 0.219 37 P C 1.775 179.201 177.300 0.210 0.000 1.146 37 P CA 1.630 64.852 63.100 0.203 0.000 0.808 37 P CB -0.130 31.642 31.700 0.119 0.000 0.779 38 T N -3.810 110.868 114.554 0.207 0.000 2.977 38 T HA -0.150 4.199 4.350 -0.002 0.000 0.271 38 T C 1.631 176.465 174.700 0.222 0.000 1.105 38 T CA 1.793 63.994 62.100 0.168 0.000 1.116 38 T CB -1.727 67.232 68.868 0.151 0.000 0.878 38 T HN 0.251 nan 8.240 nan 0.000 0.509 39 T N -0.404 114.351 114.554 0.335 0.000 3.072 39 T HA 0.113 4.462 4.350 -0.002 0.000 0.266 39 T C 1.711 176.765 174.700 0.590 0.000 1.127 39 T CA 0.362 62.746 62.100 0.474 0.000 1.107 39 T CB -0.417 68.692 68.868 0.402 0.000 0.910 39 T HN 0.448 nan 8.240 nan 0.000 0.513 40 K N 1.363 122.015 120.400 0.420 0.000 2.283 40 K HA -0.046 4.272 4.320 -0.002 0.000 0.202 40 K C 2.579 179.280 176.600 0.169 0.000 1.048 40 K CA 1.483 57.935 56.287 0.276 0.000 0.948 40 K CB -0.428 32.116 32.500 0.074 0.000 0.742 40 K HN 0.670 nan 8.250 nan 0.000 0.458 41 T N -1.463 113.118 114.554 0.045 0.000 2.897 41 T HA -0.178 4.171 4.350 -0.002 0.000 0.271 41 T C 1.508 176.047 174.700 -0.269 0.000 1.084 41 T CA 0.997 63.005 62.100 -0.154 0.000 1.123 41 T CB -0.347 68.348 68.868 -0.289 0.000 0.865 41 T HN 0.177 nan 8.240 nan 0.000 0.496 42 Y N 0.099 120.432 120.300 0.055 0.000 2.544 42 Y HA 0.393 4.942 4.550 -0.002 0.000 0.286 42 Y C 0.585 176.216 175.900 -0.448 0.000 1.141 42 Y CA -0.707 57.279 58.100 -0.190 0.000 1.299 42 Y CB 0.005 38.291 38.460 -0.291 0.000 1.030 42 Y HN 0.269 nan 8.280 nan 0.000 0.543 43 F N 0.270 120.212 119.950 -0.013 0.000 2.761 43 F HA 0.333 4.859 4.527 -0.002 0.000 0.367 43 F C -1.719 173.938 175.800 -0.238 0.000 1.386 43 F CA -2.140 55.644 58.000 -0.360 0.000 1.177 43 F CB 0.553 39.229 39.000 -0.540 0.000 1.092 43 F HN -0.126 nan 8.300 nan 0.000 0.517 44 P HA -0.211 nan 4.420 nan 0.000 0.218 44 P C 1.281 178.674 177.300 0.155 0.000 1.149 44 P CA 1.684 64.848 63.100 0.107 0.000 0.817 44 P CB -0.131 31.621 31.700 0.087 0.000 0.785 45 H N -2.648 116.469 119.070 0.078 0.000 2.556 45 H HA 0.138 4.693 4.556 -0.002 0.000 0.268 45 H C 0.269 175.810 175.328 0.354 0.000 0.996 45 H CA -0.243 55.901 56.048 0.160 0.000 1.157 45 H CB -0.888 28.961 29.762 0.144 0.000 1.355 45 H HN 0.030 nan 8.280 nan 0.000 0.597 46 F N 2.023 121.791 119.950 -0.303 0.000 2.408 46 F HA 0.248 4.774 4.527 -0.002 0.000 0.325 46 F C 0.413 176.134 175.800 -0.131 0.000 1.082 46 F CA -1.816 56.045 58.000 -0.231 0.000 1.032 46 F CB 1.231 40.085 39.000 -0.243 0.000 1.259 46 F HN 0.028 nan 8.300 nan 0.000 0.503 47 D N 1.766 122.172 120.400 0.010 0.000 2.317 47 D HA 0.280 4.918 4.640 -0.002 0.000 0.234 47 D C -0.316 175.951 176.300 -0.055 0.000 1.112 47 D CA -0.063 53.920 54.000 -0.028 0.000 0.840 47 D CB 0.477 41.249 40.800 -0.046 0.000 1.078 47 D HN 0.447 nan 8.370 nan 0.000 0.486 48 L N 2.979 124.156 121.223 -0.077 0.000 2.984 48 L HA 0.195 4.534 4.340 -0.002 0.000 0.246 48 L C 0.725 177.558 176.870 -0.061 0.000 1.268 48 L CA -0.507 54.250 54.840 -0.139 0.000 1.054 48 L CB -0.261 41.602 42.059 -0.326 0.000 1.393 48 L HN 0.329 nan 8.230 nan 0.000 0.532 49 S N -2.230 113.456 115.700 -0.023 0.000 2.610 49 S HA 0.199 4.667 4.470 -0.002 0.000 0.273 49 S C -0.027 174.606 174.600 0.055 0.000 1.274 49 S CA -0.548 57.668 58.200 0.025 0.000 1.023 49 S CB 0.898 64.113 63.200 0.024 0.000 0.962 49 S HN 0.387 nan 8.310 nan 0.000 0.523 50 H N 1.115 120.190 119.070 0.007 0.000 3.140 50 H HA 0.324 4.878 4.556 -0.002 0.000 0.316 50 H C 1.690 177.023 175.328 0.009 0.000 0.986 50 H CA 1.941 57.999 56.048 0.016 0.000 1.397 50 H CB -0.261 29.509 29.762 0.014 0.000 1.377 50 H HN 1.284 nan 8.280 nan 0.000 0.585 51 G N 3.104 111.645 108.800 -0.431 0.000 2.162 51 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.260 51 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.260 51 G C 0.487 175.318 174.900 -0.113 0.000 0.976 51 G CA 0.541 45.485 45.100 -0.260 0.000 0.655 51 G HN 0.959 nan 8.290 nan 0.000 0.533 52 S N 0.140 115.787 115.700 -0.089 0.000 2.573 52 S HA 0.434 4.903 4.470 -0.002 0.000 0.297 52 S C 1.867 176.414 174.600 -0.087 0.000 1.280 52 S CA 0.746 58.902 58.200 -0.074 0.000 1.061 52 S CB 0.908 64.063 63.200 -0.074 0.000 0.812 52 S HN 1.723 nan 8.310 nan 0.000 0.500 53 A N 4.337 127.103 122.820 -0.090 0.000 2.014 53 A HA -0.032 4.286 4.320 -0.002 0.000 0.218 53 A C 2.150 179.656 177.584 -0.130 0.000 1.163 53 A CA 1.247 53.231 52.037 -0.089 0.000 0.652 53 A CB -0.484 18.472 19.000 -0.073 0.000 0.808 53 A HN 0.951 nan 8.150 nan 0.000 0.449 54 Q N -0.540 119.124 119.800 -0.227 0.000 2.172 54 Q HA -0.060 4.279 4.340 -0.002 0.000 0.200 54 Q C 2.008 177.831 176.000 -0.295 0.000 0.964 54 Q CA 1.322 56.868 55.803 -0.428 0.000 0.855 54 Q CB -0.184 28.022 28.738 -0.886 0.000 0.918 54 Q HN 0.509 nan 8.270 nan 0.000 0.444 55 V N 1.192 121.025 119.914 -0.136 0.000 2.307 55 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 55 V C 2.156 178.281 176.094 0.052 0.000 1.045 55 V CA 1.517 63.846 62.300 0.047 0.000 1.024 55 V CB -0.433 31.420 31.823 0.049 0.000 0.651 55 V HN 0.260 nan 8.190 nan 0.000 0.449 56 K N 0.514 120.910 120.400 -0.007 0.000 2.009 56 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 56 K C 2.271 178.889 176.600 0.031 0.000 1.049 56 K CA 1.781 58.067 56.287 -0.001 0.000 0.929 56 K CB -0.978 31.506 32.500 -0.027 0.000 0.714 56 K HN 0.548 nan 8.250 nan 0.000 0.440 57 G N 0.590 109.406 108.800 0.026 0.000 2.440 57 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.218 57 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.218 57 G C 1.480 176.477 174.900 0.161 0.000 1.154 57 G CA 1.231 46.367 45.100 0.059 0.000 0.767 57 G HN 0.354 nan 8.290 nan 0.000 0.552 58 H N 1.020 120.139 119.070 0.083 0.000 2.357 58 H HA 0.016 4.571 4.556 -0.002 0.000 0.301 58 H C 2.729 178.147 175.328 0.151 0.000 1.082 58 H CA 1.591 57.755 56.048 0.193 0.000 1.342 58 H CB -0.751 29.233 29.762 0.371 0.000 1.389 58 H HN 0.215 nan 8.280 nan 0.000 0.511 59 G N 0.340 109.178 108.800 0.063 0.000 2.469 59 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.219 59 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.219 59 G C 1.817 176.732 174.900 0.024 0.000 1.150 59 G CA 1.280 46.376 45.100 -0.008 0.000 0.763 59 G HN 0.471 nan 8.290 nan 0.000 0.561 60 K N 0.807 121.237 120.400 0.050 0.000 2.025 60 K HA 0.006 4.325 4.320 -0.002 0.000 0.207 60 K C 2.367 179.018 176.600 0.085 0.000 1.049 60 K CA 1.515 57.836 56.287 0.057 0.000 0.933 60 K CB -0.305 32.224 32.500 0.049 0.000 0.714 60 K HN 0.257 nan 8.250 nan 0.000 0.438 61 K N 0.032 120.501 120.400 0.115 0.000 2.063 61 K HA -0.102 4.216 4.320 -0.002 0.000 0.208 61 K C 2.009 178.678 176.600 0.116 0.000 1.048 61 K CA 1.567 57.941 56.287 0.145 0.000 0.928 61 K CB -0.214 32.431 32.500 0.241 0.000 0.713 61 K HN -0.011 nan 8.250 nan 0.000 0.442 62 V N 1.234 121.178 119.914 0.049 0.000 2.343 62 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 62 V C 2.322 178.476 176.094 0.100 0.000 1.051 62 V CA 2.063 64.383 62.300 0.033 0.000 1.036 62 V CB -0.594 31.185 31.823 -0.073 0.000 0.654 62 V HN 0.370 nan 8.190 nan 0.000 0.451 63 A N -0.315 122.584 122.820 0.132 0.000 1.930 63 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 63 A C 1.955 179.687 177.584 0.247 0.000 1.175 63 A CA 1.838 54.023 52.037 0.247 0.000 0.627 63 A CB -0.568 18.564 19.000 0.220 0.000 0.815 63 A HN 0.529 nan 8.150 nan 0.000 0.443 64 D N 0.312 120.811 120.400 0.165 0.000 2.104 64 D HA -0.083 4.556 4.640 -0.002 0.000 0.194 64 D C 2.228 178.605 176.300 0.128 0.000 0.994 64 D CA 1.623 55.710 54.000 0.146 0.000 0.830 64 D CB -0.453 40.415 40.800 0.113 0.000 0.959 64 D HN 0.414 nan 8.370 nan 0.000 0.452 65 A N 0.461 123.348 122.820 0.112 0.000 1.933 65 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 65 A C 2.367 179.979 177.584 0.047 0.000 1.175 65 A CA 0.921 53.009 52.037 0.086 0.000 0.628 65 A CB -0.712 18.342 19.000 0.089 0.000 0.814 65 A HN 0.224 nan 8.150 nan 0.000 0.444 66 L N -1.073 120.167 121.223 0.028 0.000 2.093 66 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 66 L C 2.752 179.487 176.870 -0.225 0.000 1.085 66 L CA 1.593 56.365 54.840 -0.114 0.000 0.755 66 L CB -0.810 41.110 42.059 -0.232 0.000 0.904 66 L HN 0.327 nan 8.230 nan 0.000 0.435 67 T N -0.533 114.005 114.554 -0.028 0.000 2.746 67 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 67 T C 1.698 176.405 174.700 0.012 0.000 1.039 67 T CA 1.784 63.919 62.100 0.058 0.000 1.142 67 T CB -0.269 68.785 68.868 0.309 0.000 0.866 67 T HN 0.268 nan 8.240 nan 0.000 0.444 68 N N 1.175 119.912 118.700 0.061 0.000 2.120 68 N HA -0.044 4.695 4.740 -0.002 0.000 0.188 68 N C 1.862 177.437 175.510 0.110 0.000 1.024 68 N CA 1.461 54.575 53.050 0.107 0.000 0.852 68 N CB -0.399 38.172 38.487 0.139 0.000 1.003 68 N HN 0.366 nan 8.380 nan 0.000 0.424 69 A N -0.273 122.590 122.820 0.071 0.000 1.930 69 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 69 A C 2.356 179.990 177.584 0.083 0.000 1.175 69 A CA 1.417 53.522 52.037 0.113 0.000 0.627 69 A CB -0.719 18.351 19.000 0.116 0.000 0.815 69 A HN 0.171 nan 8.150 nan 0.000 0.443 70 V N -0.138 119.740 119.914 -0.060 0.000 2.358 70 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 70 V C 2.975 178.991 176.094 -0.130 0.000 1.047 70 V CA 1.806 63.989 62.300 -0.195 0.000 1.035 70 V CB -1.210 30.391 31.823 -0.371 0.000 0.658 70 V HN 0.584 nan 8.190 nan 0.000 0.452 71 A N -1.501 121.233 122.820 -0.142 0.000 2.125 71 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 71 A C 1.510 178.803 177.584 -0.485 0.000 1.156 71 A CA 1.260 53.126 52.037 -0.285 0.000 0.671 71 A CB -0.461 18.354 19.000 -0.308 0.000 0.794 71 A HN 0.708 nan 8.150 nan 0.000 0.459 72 H N -1.472 117.601 119.070 0.005 0.000 2.587 72 H HA 0.216 4.771 4.556 -0.002 0.000 0.245 72 H C 1.105 176.444 175.328 0.019 0.000 1.238 72 H CA -0.070 55.985 56.048 0.012 0.000 0.963 72 H CB 0.318 30.090 29.762 0.015 0.000 1.904 72 H HN 0.189 nan 8.280 nan 0.000 0.584 73 V N 0.456 120.407 119.914 0.062 0.000 2.720 73 V HA -0.168 3.951 4.120 -0.002 0.000 0.256 73 V C 1.259 177.393 176.094 0.068 0.000 1.082 73 V CA 1.865 64.206 62.300 0.070 0.000 1.101 73 V CB 0.112 31.941 31.823 0.010 0.000 0.693 73 V HN 0.410 nan 8.190 nan 0.000 0.479 74 D N -0.532 119.904 120.400 0.060 0.000 2.340 74 D HA 0.040 4.679 4.640 -0.002 0.000 0.220 74 D C 0.406 176.739 176.300 0.055 0.000 1.039 74 D CA 0.570 54.600 54.000 0.050 0.000 0.866 74 D CB 0.409 41.233 40.800 0.039 0.000 0.913 74 D HN 0.532 nan 8.370 nan 0.000 0.523 75 D N -0.202 120.244 120.400 0.077 0.000 3.007 75 D HA 0.140 4.779 4.640 -0.002 0.000 0.363 75 D C 1.286 177.612 176.300 0.042 0.000 1.474 75 D CA -0.110 53.920 54.000 0.051 0.000 0.767 75 D CB 0.089 40.919 40.800 0.049 0.000 1.227 75 D HN -0.188 nan 8.370 nan 0.000 0.471 76 M N 0.062 119.690 119.600 0.047 0.000 2.132 76 M HA 0.023 4.502 4.480 -0.002 0.000 0.263 76 M C -0.871 175.429 176.300 -0.000 0.000 1.065 76 M CA 1.547 56.869 55.300 0.037 0.000 1.122 76 M CB -0.710 31.911 32.600 0.036 0.000 1.365 76 M HN 0.096 nan 8.290 nan 0.000 0.411 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 0.727 178.015 177.300 -0.020 0.000 1.150 77 P CA 1.289 64.376 63.100 -0.022 0.000 0.843 77 P CB -0.234 31.454 31.700 -0.020 0.000 0.787 78 N N -0.771 117.916 118.700 -0.022 0.000 2.207 78 N HA -0.025 4.713 4.740 -0.002 0.000 0.182 78 N C 1.730 177.208 175.510 -0.053 0.000 1.020 78 N CA 1.281 54.310 53.050 -0.035 0.000 0.858 78 N CB -0.812 37.650 38.487 -0.042 0.000 0.991 78 N HN 0.027 nan 8.380 nan 0.000 0.427 79 A N 0.855 123.634 122.820 -0.069 0.000 2.019 79 A HA -0.007 4.312 4.320 -0.002 0.000 0.219 79 A C 1.946 179.516 177.584 -0.025 0.000 1.164 79 A CA 0.921 52.902 52.037 -0.093 0.000 0.644 79 A CB -0.341 18.617 19.000 -0.070 0.000 0.805 79 A HN 0.223 nan 8.150 nan 0.000 0.449 80 L N -1.330 119.888 121.223 -0.008 0.000 2.728 80 L HA 0.100 4.439 4.340 -0.002 0.000 0.238 80 L C 2.234 179.112 176.870 0.013 0.000 1.143 80 L CA 0.345 55.190 54.840 0.007 0.000 0.937 80 L CB 0.041 42.095 42.059 -0.009 0.000 1.225 80 L HN 0.401 nan 8.230 nan 0.000 0.507 81 S N 1.119 116.821 115.700 0.005 0.000 2.368 81 S HA -0.313 4.156 4.470 -0.002 0.000 0.226 81 S C 2.209 176.830 174.600 0.035 0.000 1.044 81 S CA 2.056 60.264 58.200 0.013 0.000 1.062 81 S CB 0.044 63.248 63.200 0.006 0.000 0.931 81 S HN 0.544 nan 8.310 nan 0.000 0.440 82 A N 0.806 123.650 122.820 0.040 0.000 1.940 82 A HA -0.040 4.279 4.320 -0.002 0.000 0.219 82 A C 2.260 179.893 177.584 0.083 0.000 1.176 82 A CA 1.555 53.625 52.037 0.056 0.000 0.631 82 A CB -0.738 18.292 19.000 0.050 0.000 0.814 82 A HN 0.582 nan 8.150 nan 0.000 0.446 83 L N -0.998 120.287 121.223 0.102 0.000 2.109 83 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 83 L C 2.904 179.924 176.870 0.251 0.000 1.086 83 L CA 1.375 56.327 54.840 0.186 0.000 0.760 83 L CB -0.227 41.935 42.059 0.172 0.000 0.910 83 L HN 0.518 nan 8.230 nan 0.000 0.437 84 S N -0.461 115.312 115.700 0.123 0.000 2.382 84 S HA -0.198 4.271 4.470 -0.002 0.000 0.228 84 S C 1.567 176.187 174.600 0.035 0.000 1.027 84 S CA 1.470 59.715 58.200 0.076 0.000 0.991 84 S CB -0.142 63.066 63.200 0.014 0.000 0.823 84 S HN 0.408 nan 8.310 nan 0.000 0.469 85 D N 1.281 121.698 120.400 0.028 0.000 2.097 85 D HA -0.055 4.584 4.640 -0.002 0.000 0.197 85 D C 2.025 178.305 176.300 -0.033 0.000 0.984 85 D CA 0.617 54.612 54.000 -0.009 0.000 0.826 85 D CB -0.505 40.378 40.800 0.138 0.000 0.973 85 D HN 0.284 nan 8.370 nan 0.000 0.460 86 L N 0.830 122.074 121.223 0.035 0.000 2.012 86 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 86 L C 2.080 178.895 176.870 -0.093 0.000 1.073 86 L CA 1.987 56.816 54.840 -0.018 0.000 0.748 86 L CB -0.802 41.244 42.059 -0.022 0.000 0.891 86 L HN 0.132 nan 8.230 nan 0.000 0.431 87 H N -0.699 118.372 119.070 0.001 0.000 2.357 87 H HA -0.021 4.534 4.556 -0.002 0.000 0.301 87 H C 2.173 177.396 175.328 -0.176 0.000 1.082 87 H CA 1.578 57.651 56.048 0.042 0.000 1.342 87 H CB -0.024 29.875 29.762 0.228 0.000 1.389 87 H HN 0.473 nan 8.280 nan 0.000 0.511 88 A N -0.148 122.533 122.820 -0.232 0.000 1.929 88 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 88 A C 1.483 178.742 177.584 -0.542 0.000 1.176 88 A CA 1.664 53.287 52.037 -0.690 0.000 0.628 88 A CB -0.362 18.261 19.000 -0.628 0.000 0.816 88 A HN 0.564 nan 8.150 nan 0.000 0.444 89 H N -2.393 116.581 119.070 -0.160 0.000 2.604 89 H HA 0.207 4.762 4.556 -0.002 0.000 0.273 89 H C 1.953 177.216 175.328 -0.109 0.000 0.971 89 H CA 0.949 56.925 56.048 -0.120 0.000 1.249 89 H CB 0.508 30.227 29.762 -0.071 0.000 1.449 89 H HN 0.430 nan 8.280 nan 0.000 0.512 90 K N 0.809 121.198 120.400 -0.018 0.000 2.312 90 K HA 0.106 4.425 4.320 -0.002 0.000 0.206 90 K C 1.403 177.952 176.600 -0.083 0.000 1.121 90 K CA 0.241 56.501 56.287 -0.046 0.000 0.923 90 K CB 0.479 32.949 32.500 -0.049 0.000 1.162 90 K HN 0.128 nan 8.250 nan 0.000 0.478 91 L N 0.663 121.815 121.223 -0.118 0.000 2.249 91 L HA 0.189 4.528 4.340 -0.002 0.000 0.207 91 L C 0.567 177.418 176.870 -0.032 0.000 1.090 91 L CA 0.225 55.001 54.840 -0.107 0.000 0.802 91 L CB -0.121 41.818 42.059 -0.200 0.000 0.947 91 L HN 0.173 nan 8.230 nan 0.000 0.453 92 R N 0.116 120.576 120.500 -0.067 0.000 3.333 92 R HA -0.139 4.200 4.340 -0.002 0.000 0.256 92 R C -0.498 175.892 176.300 0.150 0.000 1.010 92 R CA -0.160 55.890 56.100 -0.084 0.000 0.680 92 R CB -2.008 28.241 30.300 -0.086 0.000 1.102 92 R HN 0.084 nan 8.270 nan 0.000 0.440 93 V N 0.885 120.933 119.914 0.223 0.000 2.655 93 V HA -0.037 4.082 4.120 -0.002 0.000 0.300 93 V C 1.033 177.326 176.094 0.332 0.000 1.044 93 V CA 0.151 62.489 62.300 0.065 0.000 1.095 93 V CB 1.154 32.898 31.823 -0.131 0.000 0.952 93 V HN 0.228 nan 8.190 nan 0.000 0.485 94 D N 5.542 126.087 120.400 0.242 0.000 2.424 94 D HA 0.122 4.761 4.640 -0.002 0.000 0.244 94 D C -1.503 174.926 176.300 0.216 0.000 1.134 94 D CA -0.981 53.178 54.000 0.265 0.000 0.881 94 D CB 1.372 42.321 40.800 0.249 0.000 1.191 94 D HN 0.287 nan 8.370 nan 0.000 0.445 95 P HA -0.191 nan 4.420 nan 0.000 0.217 95 P C 1.394 178.751 177.300 0.095 0.000 1.148 95 P CA 1.015 64.107 63.100 -0.014 0.000 0.828 95 P CB -0.088 31.497 31.700 -0.191 0.000 0.783 96 V N -2.639 117.313 119.914 0.063 0.000 2.594 96 V HA -0.157 3.962 4.120 -0.002 0.000 0.253 96 V C 2.200 178.304 176.094 0.018 0.000 1.069 96 V CA 1.785 64.101 62.300 0.027 0.000 1.082 96 V CB -2.082 29.749 31.823 0.013 0.000 0.680 96 V HN 0.045 nan 8.190 nan 0.000 0.469 97 A N 0.028 122.869 122.820 0.036 0.000 2.019 97 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 97 A C 1.882 179.360 177.584 -0.176 0.000 1.164 97 A CA 1.770 53.753 52.037 -0.090 0.000 0.644 97 A CB -0.879 18.016 19.000 -0.174 0.000 0.805 97 A HN 0.564 nan 8.150 nan 0.000 0.449 98 F N 0.275 120.142 119.950 -0.138 0.000 2.216 98 F HA -0.098 4.428 4.527 -0.001 0.000 0.300 98 F C 2.291 178.017 175.800 -0.123 0.000 1.085 98 F CA 1.620 59.535 58.000 -0.141 0.000 1.326 98 F CB -0.133 38.760 39.000 -0.178 0.000 1.027 98 F HN 0.127 nan 8.300 nan 0.000 0.497 99 K N 0.128 120.546 120.400 0.031 0.000 2.148 99 K HA -0.097 4.221 4.320 -0.002 0.000 0.204 99 K C 2.001 178.549 176.600 -0.088 0.000 1.050 99 K CA 1.025 57.295 56.287 -0.028 0.000 0.942 99 K CB -0.311 32.154 32.500 -0.059 0.000 0.724 99 K HN 0.318 nan 8.250 nan 0.000 0.446 100 L N 0.418 121.524 121.223 -0.194 0.000 2.044 100 L HA -0.162 4.176 4.340 -0.002 0.000 0.205 100 L C 2.410 179.212 176.870 -0.114 0.000 1.075 100 L CA 0.472 55.101 54.840 -0.353 0.000 0.747 100 L CB -0.472 41.217 42.059 -0.616 0.000 0.903 100 L HN 0.140 nan 8.230 nan 0.000 0.435 101 L N -0.396 120.762 121.223 -0.108 0.000 2.046 101 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 101 L C 2.586 179.451 176.870 -0.008 0.000 1.077 101 L CA 1.762 56.558 54.840 -0.073 0.000 0.747 101 L CB -0.598 41.377 42.059 -0.141 0.000 0.896 101 L HN 0.070 nan 8.230 nan 0.000 0.432 102 S N -1.244 114.461 115.700 0.008 0.000 2.370 102 S HA -0.297 4.172 4.470 -0.002 0.000 0.226 102 S C 1.944 176.609 174.600 0.109 0.000 1.033 102 S CA 1.537 59.770 58.200 0.053 0.000 1.011 102 S CB -0.655 62.574 63.200 0.048 0.000 0.852 102 S HN 0.794 nan 8.310 nan 0.000 0.457 103 H N 0.454 119.538 119.070 0.023 0.000 2.353 103 H HA -0.068 4.487 4.556 -0.002 0.000 0.300 103 H C 2.143 177.512 175.328 0.068 0.000 1.090 103 H CA 1.850 57.936 56.048 0.064 0.000 1.327 103 H CB -0.723 29.085 29.762 0.077 0.000 1.383 103 H HN 0.377 nan 8.280 nan 0.000 0.508 104 C N 0.079 119.388 119.300 0.014 0.000 2.425 104 C HA -0.055 4.404 4.460 -0.002 0.000 0.277 104 C C 2.940 177.882 174.990 -0.080 0.000 1.280 104 C CA 0.836 59.816 59.018 -0.064 0.000 1.744 104 C CB -1.130 26.635 27.740 0.040 0.000 1.989 104 C HN 0.561 nan 8.230 nan 0.000 0.491 105 L N 0.001 121.215 121.223 -0.015 0.000 2.131 105 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 105 L C 2.555 179.424 176.870 -0.002 0.000 1.092 105 L CA 1.190 56.050 54.840 0.033 0.000 0.759 105 L CB -0.463 41.663 42.059 0.112 0.000 0.903 105 L HN 0.394 nan 8.230 nan 0.000 0.435 106 L N -1.198 120.006 121.223 -0.033 0.000 2.072 106 L HA -0.170 4.168 4.340 -0.002 0.000 0.205 106 L C 2.478 179.159 176.870 -0.316 0.000 1.079 106 L CA 0.755 55.551 54.840 -0.073 0.000 0.752 106 L CB -0.203 41.870 42.059 0.023 0.000 0.906 106 L HN 0.056 nan 8.230 nan 0.000 0.436 107 V N -0.489 119.222 119.914 -0.338 0.000 2.343 107 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 107 V C 2.537 178.423 176.094 -0.346 0.000 1.051 107 V CA 2.338 64.412 62.300 -0.378 0.000 1.036 107 V CB -0.676 30.937 31.823 -0.350 0.000 0.654 107 V HN 0.486 nan 8.190 nan 0.000 0.451 108 T N 0.581 114.988 114.554 -0.244 0.000 2.684 108 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 108 T C 1.878 176.422 174.700 -0.261 0.000 1.036 108 T CA 1.690 63.675 62.100 -0.192 0.000 1.148 108 T CB -0.339 68.470 68.868 -0.097 0.000 0.863 108 T HN 0.311 nan 8.240 nan 0.000 0.436 109 L N 0.774 121.836 121.223 -0.268 0.000 2.083 109 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 109 L C 3.052 179.633 176.870 -0.482 0.000 1.083 109 L CA 1.227 55.897 54.840 -0.284 0.000 0.752 109 L CB -0.728 41.275 42.059 -0.093 0.000 0.899 109 L HN 0.247 nan 8.230 nan 0.000 0.433 110 A N 0.125 122.449 122.820 -0.827 0.000 1.933 110 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 110 A C 2.466 179.738 177.584 -0.519 0.000 1.175 110 A CA 1.567 52.994 52.037 -1.017 0.000 0.628 110 A CB -0.606 17.683 19.000 -1.185 0.000 0.814 110 A HN 0.389 nan 8.150 nan 0.000 0.444 111 A N -2.030 120.499 122.820 -0.485 0.000 2.168 111 A HA -0.064 4.255 4.320 -0.002 0.000 0.215 111 A C 1.763 178.977 177.584 -0.617 0.000 1.152 111 A CA 1.262 53.003 52.037 -0.494 0.000 0.716 111 A CB -0.553 18.128 19.000 -0.532 0.000 0.794 111 A HN 0.668 nan 8.150 nan 0.000 0.465 112 H N -2.593 116.245 119.070 -0.386 0.000 3.046 112 H HA 0.279 4.833 4.556 -0.002 0.000 0.262 112 H C -0.715 174.487 175.328 -0.210 0.000 1.044 112 H CA 0.118 55.946 56.048 -0.367 0.000 1.209 112 H CB 0.798 30.119 29.762 -0.736 0.000 1.507 112 H HN 0.261 nan 8.280 nan 0.000 0.507 113 L N 3.385 124.560 121.223 -0.081 0.000 2.637 113 L HA 0.244 4.583 4.340 -0.002 0.000 0.241 113 L C -1.519 175.370 176.870 0.030 0.000 1.398 113 L CA -1.488 53.357 54.840 0.008 0.000 0.895 113 L CB 1.475 43.573 42.059 0.066 0.000 1.183 113 L HN -0.065 nan 8.230 nan 0.000 0.497 114 P HA -0.161 nan 4.420 nan 0.000 0.218 114 P C 1.210 178.544 177.300 0.056 0.000 1.149 114 P CA 1.313 64.424 63.100 0.018 0.000 0.817 114 P CB 0.638 32.332 31.700 -0.011 0.000 0.785 115 A N 0.824 123.674 122.820 0.051 0.000 1.935 115 A HA -0.075 4.244 4.320 -0.002 0.000 0.214 115 A C 2.045 179.671 177.584 0.070 0.000 1.178 115 A CA 0.942 53.011 52.037 0.052 0.000 0.640 115 A CB -0.558 18.465 19.000 0.038 0.000 0.825 115 A HN 0.180 nan 8.150 nan 0.000 0.447 116 E N -1.055 119.201 120.200 0.092 0.000 2.400 116 E HA 0.021 4.370 4.350 -0.002 0.000 0.195 116 E C 0.035 176.717 176.600 0.136 0.000 1.012 116 E CA -0.109 56.350 56.400 0.099 0.000 0.875 116 E CB -0.429 29.326 29.700 0.093 0.000 0.859 116 E HN 0.485 nan 8.360 nan 0.000 0.498 117 F N 4.399 124.360 119.950 0.017 0.000 2.659 117 F HA 0.087 4.613 4.527 -0.001 0.000 0.360 117 F C 0.480 176.309 175.800 0.048 0.000 1.218 117 F CA -0.390 57.623 58.000 0.022 0.000 1.317 117 F CB -0.350 38.635 39.000 -0.024 0.000 1.697 117 F HN -0.196 nan 8.300 nan 0.000 0.637 118 T N 0.643 115.146 114.554 -0.085 0.000 2.816 118 T HA 0.286 4.635 4.350 -0.002 0.000 0.282 118 T C -1.623 172.970 174.700 -0.178 0.000 0.993 118 T CA -1.633 60.420 62.100 -0.078 0.000 0.994 118 T CB 1.290 70.136 68.868 -0.037 0.000 1.025 118 T HN 0.076 nan 8.240 nan 0.000 0.529 119 P HA -0.063 nan 4.420 nan 0.000 0.215 119 P C 1.766 178.982 177.300 -0.142 0.000 1.157 119 P CA 1.730 64.759 63.100 -0.119 0.000 0.868 119 P CB -0.390 31.265 31.700 -0.074 0.000 0.788 120 A N -0.739 122.023 122.820 -0.097 0.000 1.883 120 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 120 A C 2.389 179.927 177.584 -0.076 0.000 1.186 120 A CA 2.116 54.109 52.037 -0.074 0.000 0.624 120 A CB -1.734 17.238 19.000 -0.047 0.000 0.822 120 A HN 0.046 nan 8.150 nan 0.000 0.444 121 V N -0.646 119.209 119.914 -0.099 0.000 2.323 121 V HA -0.266 3.853 4.120 -0.002 0.000 0.244 121 V C 2.409 178.429 176.094 -0.123 0.000 1.041 121 V CA 2.212 64.459 62.300 -0.088 0.000 1.025 121 V CB -1.008 30.770 31.823 -0.074 0.000 0.656 121 V HN 0.871 nan 8.190 nan 0.000 0.451 122 H N 0.303 119.054 119.070 -0.530 0.000 2.321 122 H HA -0.259 4.296 4.556 -0.001 0.000 0.295 122 H C 2.230 177.456 175.328 -0.170 0.000 1.102 122 H CA 1.741 57.403 56.048 -0.642 0.000 1.266 122 H CB 0.040 29.271 29.762 -0.884 0.000 1.363 122 H HN 0.421 nan 8.280 nan 0.000 0.492 123 A N 0.135 122.926 122.820 -0.048 0.000 1.883 123 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 123 A C 2.638 180.245 177.584 0.039 0.000 1.186 123 A CA 1.986 53.996 52.037 -0.045 0.000 0.624 123 A CB -0.934 18.011 19.000 -0.092 0.000 0.822 123 A HN 0.522 nan 8.150 nan 0.000 0.444 124 S N -0.321 115.399 115.700 0.033 0.000 2.368 124 S HA -0.075 4.394 4.470 -0.002 0.000 0.225 124 S C 1.841 176.521 174.600 0.134 0.000 1.030 124 S CA 1.413 59.650 58.200 0.062 0.000 0.999 124 S CB -0.448 62.770 63.200 0.030 0.000 0.844 124 S HN 0.480 nan 8.310 nan 0.000 0.459 125 L N 1.068 122.389 121.223 0.162 0.000 2.083 125 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 125 L C 2.342 179.383 176.870 0.286 0.000 1.083 125 L CA 1.362 56.362 54.840 0.268 0.000 0.752 125 L CB -0.490 41.754 42.059 0.309 0.000 0.899 125 L HN 0.272 nan 8.230 nan 0.000 0.433 126 D N 0.137 120.681 120.400 0.240 0.000 2.084 126 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 126 D C 2.149 178.525 176.300 0.126 0.000 0.990 126 D CA 1.413 55.532 54.000 0.198 0.000 0.826 126 D CB 0.148 41.068 40.800 0.200 0.000 0.971 126 D HN 0.096 nan 8.370 nan 0.000 0.453 127 K N -0.711 119.756 120.400 0.111 0.000 2.074 127 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 127 K C 2.133 178.790 176.600 0.094 0.000 1.048 127 K CA 1.215 57.549 56.287 0.078 0.000 0.926 127 K CB -0.445 32.097 32.500 0.071 0.000 0.713 127 K HN 0.215 nan 8.250 nan 0.000 0.444 128 F N 1.947 121.904 119.950 0.011 0.000 2.069 128 F HA -0.181 4.344 4.527 -0.003 0.000 0.298 128 F C 1.750 177.538 175.800 -0.020 0.000 1.113 128 F CA 1.428 59.420 58.000 -0.013 0.000 1.214 128 F CB -0.353 38.638 39.000 -0.015 0.000 0.978 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N -0.009 121.118 121.223 -0.160 0.000 2.191 129 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 129 L C 2.732 179.484 176.870 -0.197 0.000 1.103 129 L CA 0.998 55.684 54.840 -0.257 0.000 0.769 129 L CB -1.141 40.895 42.059 -0.037 0.000 0.908 129 L HN 0.283 nan 8.230 nan 0.000 0.438 130 A N -0.810 121.944 122.820 -0.111 0.000 1.968 130 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 130 A C 2.501 179.996 177.584 -0.149 0.000 1.169 130 A CA 1.756 53.733 52.037 -0.100 0.000 0.638 130 A CB -0.393 18.577 19.000 -0.050 0.000 0.812 130 A HN 0.348 nan 8.150 nan 0.000 0.446 131 S N -0.391 115.208 115.700 -0.169 0.000 2.387 131 S HA -0.093 4.376 4.470 -0.002 0.000 0.226 131 S C 1.859 176.316 174.600 -0.238 0.000 1.026 131 S CA 1.281 59.380 58.200 -0.168 0.000 0.972 131 S CB -0.326 62.808 63.200 -0.110 0.000 0.814 131 S HN 0.336 nan 8.310 nan 0.000 0.477 132 V N 1.741 121.434 119.914 -0.369 0.000 2.343 132 V HA -0.143 3.976 4.120 -0.002 0.000 0.247 132 V C 2.401 178.338 176.094 -0.262 0.000 1.051 132 V CA 1.818 63.906 62.300 -0.353 0.000 1.036 132 V CB -0.858 30.665 31.823 -0.500 0.000 0.654 132 V HN 0.421 nan 8.190 nan 0.000 0.451 133 S N -0.309 115.247 115.700 -0.240 0.000 2.368 133 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 133 S C 2.085 176.443 174.600 -0.403 0.000 1.030 133 S CA 1.884 59.914 58.200 -0.282 0.000 0.999 133 S CB -0.410 62.698 63.200 -0.153 0.000 0.844 133 S HN 0.686 nan 8.310 nan 0.000 0.459 134 T N 2.061 116.444 114.554 -0.285 0.000 2.746 134 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 134 T C 1.925 176.476 174.700 -0.249 0.000 1.039 134 T CA 1.191 63.137 62.100 -0.257 0.000 1.142 134 T CB -0.404 68.359 68.868 -0.174 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.462 121.247 119.914 -0.215 0.000 2.307 135 V HA -0.065 4.054 4.120 -0.002 0.000 0.245 135 V C 2.410 178.392 176.094 -0.187 0.000 1.045 135 V CA 1.383 63.584 62.300 -0.165 0.000 1.024 135 V CB -0.594 31.151 31.823 -0.129 0.000 0.651 135 V HN 0.455 nan 8.190 nan 0.000 0.449 136 L N -0.583 120.481 121.223 -0.265 0.000 2.362 136 L HA -0.098 4.241 4.340 -0.002 0.000 0.219 136 L C 2.158 178.827 176.870 -0.335 0.000 1.134 136 L CA 1.327 55.998 54.840 -0.282 0.000 0.807 136 L CB -0.458 41.380 42.059 -0.368 0.000 0.927 136 L HN 0.321 nan 8.230 nan 0.000 0.447 137 T N -1.867 112.396 114.554 -0.485 0.000 3.010 137 T HA 0.009 4.357 4.350 -0.002 0.000 0.257 137 T C 1.824 176.339 174.700 -0.310 0.000 1.020 137 T CA 0.699 62.399 62.100 -0.668 0.000 0.938 137 T CB 0.219 68.535 68.868 -0.920 0.000 1.049 137 T HN 0.430 nan 8.240 nan 0.000 0.522 138 S N 1.254 116.849 115.700 -0.176 0.000 2.442 138 S HA 0.001 4.470 4.470 -0.002 0.000 0.236 138 S C 1.428 176.020 174.600 -0.013 0.000 1.007 138 S CA 0.779 58.922 58.200 -0.094 0.000 0.965 138 S CB -0.268 62.881 63.200 -0.085 0.000 0.773 138 S HN 0.404 nan 8.310 nan 0.000 0.504 139 K N -0.585 119.840 120.400 0.042 0.000 2.455 139 K HA 0.305 4.624 4.320 -0.002 0.000 0.206 139 K C 0.257 176.902 176.600 0.075 0.000 1.027 139 K CA -0.273 56.035 56.287 0.036 0.000 1.113 139 K CB 0.074 32.553 32.500 -0.035 0.000 0.850 139 K HN 0.190 nan 8.250 nan 0.000 0.503 140 Y N 1.980 122.217 120.300 -0.105 0.000 2.274 140 Y HA -0.165 4.384 4.550 -0.002 0.000 0.290 140 Y C 0.973 176.857 175.900 -0.026 0.000 1.145 140 Y CA 0.915 58.969 58.100 -0.077 0.000 1.203 140 Y CB 0.099 38.515 38.460 -0.075 0.000 0.984 140 Y HN 0.133 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.577 120.500 0.128 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.147 56.100 0.079 0.000 0.921 141 R CB 0.000 30.346 30.300 0.076 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535