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 1buw_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 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 2 L N 3.441 124.676 121.223 0.020 0.000 2.350 2 L HA 0.670 5.010 4.340 0.000 0.000 0.275 2 L C 0.957 177.835 176.870 0.015 0.000 1.099 2 L CA -0.068 54.790 54.840 0.030 0.000 0.808 2 L CB 1.854 43.948 42.059 0.058 0.000 1.149 2 L HN 0.921 nan 8.230 nan 0.000 0.442 3 S N 1.838 117.544 115.700 0.010 0.000 2.669 3 S HA 0.382 4.852 4.470 0.000 0.000 0.270 3 S C -1.995 172.606 174.600 0.001 0.000 1.225 3 S CA -1.204 56.998 58.200 0.002 0.000 0.991 3 S CB 1.365 64.564 63.200 -0.001 0.000 0.987 3 S HN 0.387 nan 8.310 nan 0.000 0.552 4 P HA -0.025 nan 4.420 nan 0.000 0.215 4 P C 1.539 178.834 177.300 -0.009 0.000 1.153 4 P CA 1.902 64.999 63.100 -0.006 0.000 0.853 4 P CB -0.240 31.456 31.700 -0.006 0.000 0.788 5 A N -0.191 122.625 122.820 -0.008 0.000 1.902 5 A HA -0.215 4.105 4.320 0.000 0.000 0.217 5 A C 2.019 179.596 177.584 -0.012 0.000 1.181 5 A CA 1.940 53.971 52.037 -0.010 0.000 0.623 5 A CB -1.421 17.573 19.000 -0.009 0.000 0.818 5 A HN 0.084 nan 8.150 nan 0.000 0.443 6 D N 0.029 120.425 120.400 -0.007 0.000 2.116 6 D HA -0.160 4.480 4.640 0.000 0.000 0.193 6 D C 1.919 178.204 176.300 -0.025 0.000 0.998 6 D CA 1.599 55.596 54.000 -0.004 0.000 0.836 6 D CB -0.277 40.532 40.800 0.016 0.000 0.951 6 D HN 0.513 nan 8.370 nan 0.000 0.449 7 K N -0.018 120.366 120.400 -0.026 0.000 2.057 7 K HA -0.066 4.254 4.320 0.000 0.000 0.207 7 K C 2.230 178.794 176.600 -0.061 0.000 1.049 7 K CA 1.201 57.457 56.287 -0.053 0.000 0.931 7 K CB -0.183 32.300 32.500 -0.030 0.000 0.714 7 K HN 0.046 nan 8.250 nan 0.000 0.440 8 T N 1.105 115.638 114.554 -0.035 0.000 2.746 8 T HA -0.120 4.230 4.350 0.000 0.000 0.267 8 T C 1.529 176.213 174.700 -0.026 0.000 1.039 8 T CA 1.508 63.592 62.100 -0.027 0.000 1.142 8 T CB -0.350 68.508 68.868 -0.016 0.000 0.866 8 T HN 0.330 nan 8.240 nan 0.000 0.444 9 N N 0.342 119.027 118.700 -0.025 0.000 2.120 9 N HA -0.091 4.649 4.740 0.000 0.000 0.188 9 N C 1.854 177.353 175.510 -0.019 0.000 1.024 9 N CA 0.946 53.986 53.050 -0.016 0.000 0.852 9 N CB -0.176 38.302 38.487 -0.014 0.000 1.003 9 N HN 0.115 nan 8.380 nan 0.000 0.424 10 V N 1.498 121.369 119.914 -0.072 0.000 2.343 10 V HA -0.222 3.898 4.120 0.000 0.000 0.247 10 V C 1.899 177.943 176.094 -0.083 0.000 1.051 10 V CA 1.638 63.850 62.300 -0.147 0.000 1.036 10 V CB -0.374 31.198 31.823 -0.418 0.000 0.654 10 V HN 0.278 nan 8.190 nan 0.000 0.451 11 K N 0.530 120.886 120.400 -0.073 0.000 2.097 11 K HA -0.069 4.251 4.320 0.000 0.000 0.206 11 K C 2.287 178.911 176.600 0.040 0.000 1.049 11 K CA 1.454 57.733 56.287 -0.013 0.000 0.933 11 K CB -0.449 32.036 32.500 -0.025 0.000 0.717 11 K HN 0.469 nan 8.250 nan 0.000 0.442 12 A N 1.546 124.381 122.820 0.026 0.000 1.855 12 A HA -0.070 4.250 4.320 0.000 0.000 0.215 12 A C 2.414 180.033 177.584 0.058 0.000 1.191 12 A CA 1.766 53.823 52.037 0.034 0.000 0.613 12 A CB -0.905 18.107 19.000 0.021 0.000 0.829 12 A HN 0.301 nan 8.150 nan 0.000 0.442 13 A N -1.445 121.425 122.820 0.083 0.000 1.858 13 A HA -0.202 4.118 4.320 0.000 0.000 0.216 13 A C 2.187 179.864 177.584 0.155 0.000 1.190 13 A CA 1.415 53.527 52.037 0.125 0.000 0.617 13 A CB -1.069 18.028 19.000 0.162 0.000 0.827 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.763 122.067 121.300 0.006 0.000 2.363 14 W HA -0.150 4.511 4.660 0.000 0.000 0.296 14 W C 2.077 178.607 176.519 0.019 0.000 1.212 14 W CA 1.434 58.788 57.345 0.014 0.000 1.260 14 W CB -0.335 29.100 29.460 -0.042 0.000 1.131 14 W HN 0.404 nan 8.180 nan 0.000 0.530 15 G N 0.813 109.645 108.800 0.053 0.000 2.448 15 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 15 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 15 G C 1.530 176.381 174.900 -0.082 0.000 1.127 15 G CA 0.698 45.787 45.100 -0.017 0.000 0.766 15 G HN 0.068 nan 8.290 nan 0.000 0.552 16 K N 0.474 120.835 120.400 -0.067 0.000 2.155 16 K HA 0.057 4.378 4.320 0.000 0.000 0.203 16 K C 2.575 179.121 176.600 -0.090 0.000 1.052 16 K CA 0.384 56.645 56.287 -0.044 0.000 0.948 16 K CB -0.846 31.662 32.500 0.012 0.000 0.728 16 K HN 0.286 nan 8.250 nan 0.000 0.448 17 V N 0.826 120.594 119.914 -0.245 0.000 2.252 17 V HA -0.262 3.858 4.120 0.000 0.000 0.249 17 V C 1.879 177.781 176.094 -0.319 0.000 1.056 17 V CA 2.111 64.176 62.300 -0.392 0.000 1.022 17 V CB -1.335 29.962 31.823 -0.877 0.000 0.641 17 V HN 0.595 nan 8.190 nan 0.000 0.445 18 G N -0.091 108.522 108.800 -0.312 0.000 2.622 18 G HA2 -0.326 3.634 3.960 0.000 0.000 0.307 18 G HA3 -0.326 3.634 3.960 0.000 0.000 0.307 18 G C 0.972 175.689 174.900 -0.306 0.000 1.226 18 G CA 0.634 45.593 45.100 -0.235 0.000 0.997 18 G HN 1.367 nan 8.290 nan 0.000 0.551 19 A N -0.597 121.996 122.820 -0.377 0.000 2.235 19 A HA 0.272 4.592 4.320 0.000 0.000 0.208 19 A C 1.628 178.849 177.584 -0.606 0.000 1.172 19 A CA 1.702 53.478 52.037 -0.434 0.000 0.786 19 A CB -0.464 18.291 19.000 -0.408 0.000 0.804 19 A HN 0.693 nan 8.150 nan 0.000 0.479 20 H N -0.998 117.807 119.070 -0.440 0.000 2.553 20 H HA 0.240 4.796 4.556 0.000 0.000 0.265 20 H C 2.345 177.220 175.328 -0.756 0.000 0.964 20 H CA 0.598 56.233 56.048 -0.688 0.000 1.156 20 H CB -0.186 28.860 29.762 -1.194 0.000 1.411 20 H HN 0.534 nan 8.280 nan 0.000 0.558 21 A N 1.384 123.919 122.820 -0.475 0.000 1.893 21 A HA -0.287 4.033 4.320 0.000 0.000 0.222 21 A C 2.787 180.300 177.584 -0.118 0.000 1.309 21 A CA 2.425 54.286 52.037 -0.293 0.000 0.681 21 A CB -1.424 17.489 19.000 -0.145 0.000 0.842 21 A HN 0.483 nan 8.150 nan 0.000 0.468 22 G N -1.137 107.613 108.800 -0.083 0.000 2.432 22 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 22 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 22 G C 1.385 176.289 174.900 0.007 0.000 1.135 22 G CA 1.139 46.233 45.100 -0.011 0.000 0.767 22 G HN 0.737 nan 8.290 nan 0.000 0.550 23 E N -0.361 119.816 120.200 -0.039 0.000 2.047 23 E HA -0.115 4.235 4.350 0.000 0.000 0.191 23 E C 2.257 178.944 176.600 0.145 0.000 0.987 23 E CA 0.980 57.404 56.400 0.039 0.000 0.799 23 E CB -0.228 29.497 29.700 0.042 0.000 0.752 23 E HN 0.461 nan 8.360 nan 0.000 0.449 24 Y N 0.632 120.869 120.300 -0.105 0.000 2.242 24 Y HA -0.028 4.523 4.550 0.000 0.000 0.291 24 Y C 2.554 178.440 175.900 -0.023 0.000 1.137 24 Y CA 0.972 58.989 58.100 -0.139 0.000 1.181 24 Y CB -1.275 37.064 38.460 -0.203 0.000 0.989 24 Y HN 0.088 nan 8.280 nan 0.000 0.527 25 G N -0.331 108.577 108.800 0.180 0.000 2.418 25 G HA2 -0.175 3.786 3.960 0.000 0.000 0.217 25 G HA3 -0.175 3.786 3.960 0.000 0.000 0.217 25 G C 1.965 176.927 174.900 0.103 0.000 1.158 25 G CA 1.174 46.363 45.100 0.148 0.000 0.771 25 G HN 0.446 nan 8.290 nan 0.000 0.545 26 A N 0.735 123.614 122.820 0.098 0.000 1.898 26 A HA -0.008 4.312 4.320 0.000 0.000 0.216 26 A C 2.156 179.781 177.584 0.068 0.000 1.181 26 A CA 1.995 54.087 52.037 0.090 0.000 0.620 26 A CB -0.471 18.578 19.000 0.082 0.000 0.819 26 A HN 0.492 nan 8.150 nan 0.000 0.442 27 E N 0.013 120.256 120.200 0.072 0.000 2.077 27 E HA -0.125 4.226 4.350 0.000 0.000 0.193 27 E C 2.087 178.698 176.600 0.018 0.000 0.989 27 E CA 1.104 57.539 56.400 0.058 0.000 0.800 27 E CB -0.285 29.461 29.700 0.076 0.000 0.746 27 E HN 0.511 nan 8.360 nan 0.000 0.452 28 A N 1.133 123.961 122.820 0.013 0.000 1.902 28 A HA -0.158 4.162 4.320 0.000 0.000 0.217 28 A C 2.226 179.747 177.584 -0.105 0.000 1.181 28 A CA 1.279 53.301 52.037 -0.025 0.000 0.623 28 A CB -0.688 18.321 19.000 0.014 0.000 0.818 28 A HN 0.332 nan 8.150 nan 0.000 0.443 29 L N -0.954 120.185 121.223 -0.140 0.000 2.046 29 L HA -0.202 4.138 4.340 0.000 0.000 0.208 29 L C 2.698 179.278 176.870 -0.483 0.000 1.077 29 L CA 1.852 56.447 54.840 -0.409 0.000 0.747 29 L CB -0.502 41.412 42.059 -0.243 0.000 0.896 29 L HN 0.602 nan 8.230 nan 0.000 0.432 30 E N 0.397 120.538 120.200 -0.097 0.000 2.077 30 E HA -0.235 4.115 4.350 0.000 0.000 0.193 30 E C 2.351 178.957 176.600 0.010 0.000 0.989 30 E CA 1.035 57.476 56.400 0.068 0.000 0.800 30 E CB 0.108 29.884 29.700 0.127 0.000 0.746 30 E HN 0.356 nan 8.360 nan 0.000 0.452 31 R N -0.002 120.476 120.500 -0.037 0.000 2.091 31 R HA -0.153 4.187 4.340 0.000 0.000 0.238 31 R C 2.540 178.814 176.300 -0.042 0.000 1.136 31 R CA 1.775 57.854 56.100 -0.035 0.000 0.959 31 R CB -0.344 29.933 30.300 -0.038 0.000 0.856 31 R HN 0.344 nan 8.270 nan 0.000 0.437 32 M N -0.008 119.536 119.600 -0.094 0.000 2.086 32 M HA -0.162 4.318 4.480 0.000 0.000 0.261 32 M C 1.443 177.751 176.300 0.013 0.000 1.067 32 M CA 1.768 57.054 55.300 -0.024 0.000 1.116 32 M CB -0.035 32.421 32.600 -0.239 0.000 1.348 32 M HN 0.000 nan 8.290 nan 0.000 0.407 33 F N 0.602 120.577 119.950 0.042 0.000 2.171 33 F HA -0.167 4.360 4.527 0.000 0.000 0.300 33 F C 2.104 177.905 175.800 0.001 0.000 1.090 33 F CA 1.241 59.250 58.000 0.014 0.000 1.293 33 F CB -1.083 37.897 39.000 -0.033 0.000 1.013 33 F HN 0.156 nan 8.300 nan 0.000 0.486 34 L N -1.309 119.999 121.223 0.141 0.000 2.068 34 L HA -0.145 4.195 4.340 0.000 0.000 0.204 34 L C 2.415 179.234 176.870 -0.085 0.000 1.076 34 L CA 1.189 56.049 54.840 0.034 0.000 0.753 34 L CB -0.662 41.407 42.059 0.017 0.000 0.910 34 L HN 0.013 nan 8.230 nan 0.000 0.439 35 S N -0.678 114.884 115.700 -0.229 0.000 2.387 35 S HA 0.012 4.482 4.470 0.000 0.000 0.226 35 S C 0.284 174.390 174.600 -0.824 0.000 1.026 35 S CA 0.861 58.687 58.200 -0.624 0.000 0.972 35 S CB 0.010 62.607 63.200 -1.005 0.000 0.814 35 S HN 0.184 nan 8.310 nan 0.000 0.477 36 F N 1.216 121.210 119.950 0.073 0.000 2.660 36 F HA 0.386 4.913 4.527 0.000 0.000 0.352 36 F C -2.072 173.799 175.800 0.119 0.000 1.257 36 F CA -2.651 55.397 58.000 0.081 0.000 1.200 36 F CB 0.940 39.981 39.000 0.068 0.000 1.473 36 F HN -0.058 nan 8.300 nan 0.000 0.561 37 P HA -0.219 nan 4.420 nan 0.000 0.217 37 P C 1.675 179.087 177.300 0.186 0.000 1.148 37 P CA 1.951 65.153 63.100 0.170 0.000 0.828 37 P CB -0.215 31.542 31.700 0.095 0.000 0.783 38 T N -2.192 112.478 114.554 0.194 0.000 2.759 38 T HA -0.193 4.157 4.350 0.000 0.000 0.269 38 T C 1.844 176.685 174.700 0.235 0.000 1.042 38 T CA 2.351 64.553 62.100 0.169 0.000 1.140 38 T CB -2.033 66.924 68.868 0.147 0.000 0.864 38 T HN 0.287 nan 8.240 nan 0.000 0.455 39 T N 0.781 115.532 114.554 0.328 0.000 2.822 39 T HA -0.116 4.234 4.350 0.000 0.000 0.270 39 T C 1.801 176.837 174.700 0.559 0.000 1.064 39 T CA 1.090 63.466 62.100 0.459 0.000 1.131 39 T CB -0.602 68.491 68.868 0.376 0.000 0.858 39 T HN 0.498 nan 8.240 nan 0.000 0.483 40 K N 1.221 121.848 120.400 0.378 0.000 2.280 40 K HA -0.087 4.233 4.320 0.000 0.000 0.202 40 K C 2.715 179.400 176.600 0.141 0.000 1.047 40 K CA 1.658 58.048 56.287 0.172 0.000 0.942 40 K CB -0.678 31.814 32.500 -0.013 0.000 0.739 40 K HN 0.744 nan 8.250 nan 0.000 0.457 41 T N -1.554 113.052 114.554 0.087 0.000 2.929 41 T HA -0.174 4.176 4.350 0.000 0.000 0.271 41 T C 1.605 176.177 174.700 -0.214 0.000 1.085 41 T CA 0.948 62.989 62.100 -0.099 0.000 1.125 41 T CB -0.370 68.393 68.868 -0.175 0.000 0.874 41 T HN 0.199 nan 8.240 nan 0.000 0.494 42 Y N 0.280 120.578 120.300 -0.003 0.000 2.546 42 Y HA 0.374 4.924 4.550 0.000 0.000 0.287 42 Y C 0.334 175.908 175.900 -0.544 0.000 1.158 42 Y CA -0.569 57.385 58.100 -0.244 0.000 1.307 42 Y CB 0.033 38.292 38.460 -0.335 0.000 1.036 42 Y HN 0.243 nan 8.280 nan 0.000 0.532 43 F N 0.203 120.063 119.950 -0.150 0.000 2.542 43 F HA 0.349 4.876 4.527 0.000 0.000 0.323 43 F C -1.718 173.950 175.800 -0.220 0.000 1.411 43 F CA -2.932 54.839 58.000 -0.383 0.000 1.124 43 F CB 0.322 38.841 39.000 -0.803 0.000 1.331 43 F HN -0.124 nan 8.300 nan 0.000 0.560 44 P HA -0.195 nan 4.420 nan 0.000 0.216 44 P C 0.561 177.707 177.300 -0.257 0.000 1.153 44 P CA 1.804 64.781 63.100 -0.206 0.000 0.858 44 P CB 0.081 31.594 31.700 -0.312 0.000 0.789 45 H N -2.441 116.738 119.070 0.182 0.000 2.605 45 H HA 0.274 4.830 4.556 0.000 0.000 0.308 45 H C -0.136 175.367 175.328 0.292 0.000 1.080 45 H CA -0.527 55.636 56.048 0.192 0.000 1.119 45 H CB -0.708 29.131 29.762 0.129 0.000 1.479 45 H HN 0.037 nan 8.280 nan 0.000 0.537 46 F N 0.669 120.655 119.950 0.059 0.000 2.432 46 F HA 0.168 4.695 4.527 0.000 0.000 0.329 46 F C 0.406 176.187 175.800 -0.033 0.000 1.076 46 F CA -1.761 56.254 58.000 0.025 0.000 1.018 46 F CB 1.170 40.170 39.000 0.001 0.000 1.201 46 F HN 0.063 nan 8.300 nan 0.000 0.489 47 D N 3.118 123.567 120.400 0.082 0.000 2.411 47 D HA 0.198 4.838 4.640 0.000 0.000 0.225 47 D C -0.063 176.259 176.300 0.037 0.000 1.156 47 D CA 0.135 54.151 54.000 0.028 0.000 0.874 47 D CB 0.268 41.061 40.800 -0.011 0.000 1.034 47 D HN 0.496 nan 8.370 nan 0.000 0.502 48 L N 2.838 124.054 121.223 -0.013 0.000 2.791 48 L HA 0.136 4.476 4.340 0.000 0.000 0.239 48 L C 0.934 177.792 176.870 -0.020 0.000 1.203 48 L CA -0.407 54.376 54.840 -0.094 0.000 1.002 48 L CB -0.310 41.535 42.059 -0.358 0.000 1.295 48 L HN 0.302 nan 8.230 nan 0.000 0.504 49 S N -1.867 113.843 115.700 0.017 0.000 2.600 49 S HA 0.054 4.524 4.470 0.000 0.000 0.265 49 S C 0.218 174.870 174.600 0.088 0.000 1.325 49 S CA -0.570 57.662 58.200 0.055 0.000 1.002 49 S CB 0.677 63.905 63.200 0.047 0.000 0.921 49 S HN 0.312 nan 8.310 nan 0.000 0.554 50 H N 0.466 119.556 119.070 0.034 0.000 2.964 50 H HA 0.212 4.768 4.556 0.000 0.000 0.328 50 H C 1.505 176.858 175.328 0.042 0.000 1.030 50 H CA 1.415 57.489 56.048 0.044 0.000 1.445 50 H CB -0.206 29.576 29.762 0.033 0.000 1.449 50 H HN 1.241 nan 8.280 nan 0.000 0.581 51 G N 3.899 112.418 108.800 -0.468 0.000 2.153 51 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 51 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 51 G C 0.423 175.258 174.900 -0.108 0.000 0.994 51 G CA 0.699 45.606 45.100 -0.321 0.000 0.698 51 G HN 0.860 nan 8.290 nan 0.000 0.521 52 S N -0.175 115.496 115.700 -0.049 0.000 2.549 52 S HA 0.553 5.023 4.470 0.000 0.000 0.286 52 S C 1.856 176.456 174.600 -0.001 0.000 1.314 52 S CA 0.660 58.856 58.200 -0.008 0.000 1.062 52 S CB 1.098 64.310 63.200 0.019 0.000 0.865 52 S HN 1.664 nan 8.310 nan 0.000 0.498 53 A N 3.910 126.725 122.820 -0.009 0.000 1.969 53 A HA -0.061 4.259 4.320 0.000 0.000 0.218 53 A C 2.160 179.744 177.584 0.001 0.000 1.169 53 A CA 1.551 53.585 52.037 -0.005 0.000 0.635 53 A CB -0.818 18.173 19.000 -0.014 0.000 0.810 53 A HN 0.967 nan 8.150 nan 0.000 0.445 54 Q N -0.355 119.429 119.800 -0.027 0.000 2.084 54 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 54 Q C 1.905 177.950 176.000 0.075 0.000 0.978 54 Q CA 1.984 57.739 55.803 -0.080 0.000 0.844 54 Q CB -0.175 28.416 28.738 -0.244 0.000 0.898 54 Q HN 0.421 nan 8.270 nan 0.000 0.426 55 V N 0.624 120.623 119.914 0.141 0.000 2.453 55 V HA -0.215 3.905 4.120 0.000 0.000 0.247 55 V C 2.120 178.334 176.094 0.200 0.000 1.048 55 V CA 1.730 64.178 62.300 0.247 0.000 1.049 55 V CB -0.395 31.563 31.823 0.225 0.000 0.672 55 V HN 0.289 nan 8.190 nan 0.000 0.457 56 K N 0.215 120.685 120.400 0.116 0.000 2.057 56 K HA -0.121 4.199 4.320 0.000 0.000 0.207 56 K C 2.223 178.882 176.600 0.100 0.000 1.049 56 K CA 1.498 57.836 56.287 0.085 0.000 0.931 56 K CB -0.625 31.900 32.500 0.041 0.000 0.714 56 K HN 0.538 nan 8.250 nan 0.000 0.440 57 G N -0.517 108.348 108.800 0.107 0.000 2.418 57 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 57 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 57 G C 1.278 176.278 174.900 0.167 0.000 1.158 57 G CA 1.140 46.305 45.100 0.108 0.000 0.771 57 G HN 0.346 nan 8.290 nan 0.000 0.545 58 H N 0.552 119.721 119.070 0.165 0.000 2.389 58 H HA 0.049 4.605 4.556 0.000 0.000 0.299 58 H C 2.714 178.155 175.328 0.190 0.000 1.081 58 H CA 1.588 57.783 56.048 0.244 0.000 1.345 58 H CB -0.398 29.619 29.762 0.426 0.000 1.393 58 H HN 0.257 nan 8.280 nan 0.000 0.520 59 G N 0.708 109.618 108.800 0.184 0.000 2.440 59 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 59 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 59 G C 1.798 176.740 174.900 0.071 0.000 1.154 59 G CA 0.633 45.800 45.100 0.113 0.000 0.767 59 G HN 0.244 nan 8.290 nan 0.000 0.552 60 K N 0.848 121.284 120.400 0.060 0.000 2.002 60 K HA -0.069 4.251 4.320 0.000 0.000 0.209 60 K C 2.552 179.176 176.600 0.040 0.000 1.048 60 K CA 1.342 57.657 56.287 0.046 0.000 0.930 60 K CB -0.353 32.170 32.500 0.038 0.000 0.714 60 K HN 0.276 nan 8.250 nan 0.000 0.438 61 K N 0.222 120.622 120.400 0.000 0.000 2.032 61 K HA -0.130 4.190 4.320 0.000 0.000 0.209 61 K C 2.150 178.738 176.600 -0.021 0.000 1.048 61 K CA 1.559 57.829 56.287 -0.028 0.000 0.927 61 K CB -0.267 32.165 32.500 -0.114 0.000 0.712 61 K HN -0.059 nan 8.250 nan 0.000 0.441 62 V N 1.441 121.318 119.914 -0.061 0.000 2.287 62 V HA -0.286 3.834 4.120 0.000 0.000 0.248 62 V C 2.406 178.556 176.094 0.093 0.000 1.053 62 V CA 2.130 64.434 62.300 0.006 0.000 1.027 62 V CB -0.767 31.067 31.823 0.018 0.000 0.646 62 V HN 0.400 nan 8.190 nan 0.000 0.447 63 A N -0.244 122.670 122.820 0.157 0.000 1.902 63 A HA -0.250 4.070 4.320 0.000 0.000 0.217 63 A C 1.979 179.754 177.584 0.318 0.000 1.181 63 A CA 2.015 54.247 52.037 0.324 0.000 0.623 63 A CB -0.636 18.538 19.000 0.289 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.443 64 D N 0.091 120.603 120.400 0.187 0.000 2.144 64 D HA -0.048 4.592 4.640 0.000 0.000 0.199 64 D C 2.208 178.588 176.300 0.133 0.000 0.984 64 D CA 1.470 55.566 54.000 0.160 0.000 0.834 64 D CB -0.408 40.453 40.800 0.102 0.000 0.955 64 D HN 0.425 nan 8.370 nan 0.000 0.465 65 A N 0.468 123.343 122.820 0.093 0.000 1.933 65 A HA -0.114 4.206 4.320 0.000 0.000 0.218 65 A C 2.355 179.954 177.584 0.026 0.000 1.175 65 A CA 0.872 52.944 52.037 0.058 0.000 0.628 65 A CB -0.688 18.338 19.000 0.043 0.000 0.814 65 A HN 0.216 nan 8.150 nan 0.000 0.444 66 L N -0.933 120.278 121.223 -0.019 0.000 2.093 66 L HA -0.133 4.207 4.340 0.000 0.000 0.208 66 L C 2.761 179.484 176.870 -0.245 0.000 1.085 66 L CA 1.629 56.340 54.840 -0.215 0.000 0.755 66 L CB -0.850 40.890 42.059 -0.533 0.000 0.904 66 L HN 0.326 nan 8.230 nan 0.000 0.435 67 T N -0.719 113.844 114.554 0.015 0.000 2.746 67 T HA -0.222 4.128 4.350 0.000 0.000 0.267 67 T C 1.726 176.499 174.700 0.122 0.000 1.039 67 T CA 1.710 63.927 62.100 0.194 0.000 1.142 67 T CB -0.418 68.684 68.868 0.391 0.000 0.866 67 T HN 0.407 nan 8.240 nan 0.000 0.444 68 N N 0.974 119.756 118.700 0.138 0.000 2.069 68 N HA -0.183 4.557 4.740 0.000 0.000 0.191 68 N C 2.163 177.826 175.510 0.254 0.000 1.031 68 N CA 1.402 54.574 53.050 0.202 0.000 0.852 68 N CB -0.212 38.365 38.487 0.149 0.000 1.018 68 N HN 0.379 nan 8.380 nan 0.000 0.423 69 A N 0.863 123.777 122.820 0.155 0.000 1.908 69 A HA -0.087 4.233 4.320 0.000 0.000 0.218 69 A C 2.453 180.171 177.584 0.223 0.000 1.181 69 A CA 1.418 53.570 52.037 0.193 0.000 0.627 69 A CB -0.822 18.258 19.000 0.135 0.000 0.818 69 A HN 0.245 nan 8.150 nan 0.000 0.445 70 V N -0.278 119.698 119.914 0.103 0.000 2.407 70 V HA -0.225 3.895 4.120 0.000 0.000 0.248 70 V C 2.884 178.959 176.094 -0.030 0.000 1.055 70 V CA 1.823 64.090 62.300 -0.057 0.000 1.049 70 V CB -1.054 30.650 31.823 -0.198 0.000 0.662 70 V HN 0.606 nan 8.190 nan 0.000 0.455 71 A N -1.223 121.579 122.820 -0.030 0.000 2.209 71 A HA -0.102 4.218 4.320 0.000 0.000 0.212 71 A C 1.231 178.544 177.584 -0.451 0.000 1.158 71 A CA 1.134 53.045 52.037 -0.209 0.000 0.742 71 A CB -0.559 18.301 19.000 -0.233 0.000 0.790 71 A HN 0.785 nan 8.150 nan 0.000 0.472 72 H N -2.884 116.207 119.070 0.036 0.000 2.885 72 H HA 0.208 4.764 4.556 0.000 0.000 0.237 72 H C 1.028 176.379 175.328 0.039 0.000 1.229 72 H CA 0.056 56.123 56.048 0.032 0.000 0.947 72 H CB 0.186 29.967 29.762 0.032 0.000 2.223 72 H HN 0.076 nan 8.280 nan 0.000 0.628 73 V N 0.390 120.369 119.914 0.107 0.000 2.370 73 V HA -0.274 3.846 4.120 0.000 0.000 0.252 73 V C 1.345 177.489 176.094 0.083 0.000 1.068 73 V CA 2.377 64.745 62.300 0.113 0.000 1.061 73 V CB 0.053 31.913 31.823 0.063 0.000 0.656 73 V HN 0.535 nan 8.190 nan 0.000 0.455 74 D N -0.762 119.674 120.400 0.058 0.000 2.355 74 D HA 0.029 4.669 4.640 0.000 0.000 0.218 74 D C 0.610 176.930 176.300 0.034 0.000 1.004 74 D CA 0.926 54.948 54.000 0.037 0.000 0.880 74 D CB 0.198 41.012 40.800 0.024 0.000 0.911 74 D HN 0.612 nan 8.370 nan 0.000 0.528 75 D N -0.353 120.080 120.400 0.056 0.000 3.100 75 D HA 0.121 4.761 4.640 0.000 0.000 0.350 75 D C 1.258 177.576 176.300 0.031 0.000 1.310 75 D CA -0.128 53.892 54.000 0.034 0.000 0.741 75 D CB -0.052 40.777 40.800 0.049 0.000 1.248 75 D HN -0.190 nan 8.370 nan 0.000 0.527 76 M N 0.129 119.737 119.600 0.014 0.000 2.080 76 M HA -0.037 4.443 4.480 0.000 0.000 0.260 76 M C -0.814 175.465 176.300 -0.036 0.000 1.068 76 M CA 1.809 57.110 55.300 0.001 0.000 1.109 76 M CB -0.986 31.605 32.600 -0.014 0.000 1.342 76 M HN 0.152 nan 8.290 nan 0.000 0.405 77 P HA -0.134 nan 4.420 nan 0.000 0.216 77 P C 0.552 177.882 177.300 0.050 0.000 1.150 77 P CA 1.472 64.476 63.100 -0.160 0.000 0.843 77 P CB -0.306 31.068 31.700 -0.544 0.000 0.787 78 N N -0.899 117.808 118.700 0.012 0.000 2.216 78 N HA -0.072 4.668 4.740 0.000 0.000 0.183 78 N C 1.719 177.222 175.510 -0.012 0.000 1.017 78 N CA 0.789 53.860 53.050 0.035 0.000 0.861 78 N CB -0.283 38.213 38.487 0.015 0.000 0.986 78 N HN 0.049 nan 8.380 nan 0.000 0.428 79 A N 0.722 123.498 122.820 -0.073 0.000 1.968 79 A HA 0.019 4.339 4.320 0.000 0.000 0.217 79 A C 1.663 179.195 177.584 -0.087 0.000 1.169 79 A CA 0.904 52.824 52.037 -0.195 0.000 0.638 79 A CB -0.162 18.634 19.000 -0.340 0.000 0.812 79 A HN 0.193 nan 8.150 nan 0.000 0.446 80 L N 0.411 121.634 121.223 -0.000 0.000 2.769 80 L HA 0.056 4.396 4.340 0.000 0.000 0.240 80 L C 2.158 179.083 176.870 0.093 0.000 1.163 80 L CA 0.555 55.419 54.840 0.040 0.000 0.962 80 L CB 0.046 42.125 42.059 0.034 0.000 1.258 80 L HN 0.466 nan 8.230 nan 0.000 0.513 81 S N 0.753 116.517 115.700 0.106 0.000 2.387 81 S HA -0.282 4.188 4.470 0.000 0.000 0.230 81 S C 2.163 176.750 174.600 -0.022 0.000 1.035 81 S CA 1.246 59.487 58.200 0.068 0.000 1.014 81 S CB -0.298 62.933 63.200 0.053 0.000 0.836 81 S HN 0.423 nan 8.310 nan 0.000 0.466 82 A N 1.778 124.597 122.820 -0.002 0.000 1.930 82 A HA 0.190 4.510 4.320 0.000 0.000 0.217 82 A C 2.329 179.936 177.584 0.038 0.000 1.175 82 A CA 1.293 53.325 52.037 -0.007 0.000 0.627 82 A CB -0.733 18.269 19.000 0.004 0.000 0.815 82 A HN 0.545 nan 8.150 nan 0.000 0.443 83 L N -0.498 120.777 121.223 0.087 0.000 2.156 83 L HA -0.114 4.226 4.340 0.000 0.000 0.208 83 L C 2.771 179.788 176.870 0.244 0.000 1.095 83 L CA 1.212 56.169 54.840 0.195 0.000 0.770 83 L CB -0.362 41.800 42.059 0.170 0.000 0.914 83 L HN 0.334 nan 8.230 nan 0.000 0.439 84 S N -0.572 115.207 115.700 0.131 0.000 2.356 84 S HA -0.221 4.249 4.470 0.000 0.000 0.223 84 S C 1.638 176.336 174.600 0.164 0.000 1.032 84 S CA 1.214 59.484 58.200 0.118 0.000 1.005 84 S CB -0.292 62.910 63.200 0.004 0.000 0.867 84 S HN 0.446 nan 8.310 nan 0.000 0.449 85 D N 1.014 121.437 120.400 0.038 0.000 2.106 85 D HA -0.147 4.493 4.640 0.000 0.000 0.191 85 D C 2.017 178.364 176.300 0.078 0.000 0.997 85 D CA 1.273 55.244 54.000 -0.049 0.000 0.834 85 D CB -0.125 40.546 40.800 -0.216 0.000 0.956 85 D HN 0.242 nan 8.370 nan 0.000 0.448 86 L N 0.366 121.619 121.223 0.051 0.000 1.994 86 L HA -0.165 4.175 4.340 0.000 0.000 0.208 86 L C 2.126 178.966 176.870 -0.050 0.000 1.071 86 L CA 1.961 56.787 54.840 -0.023 0.000 0.745 86 L CB -0.661 41.353 42.059 -0.075 0.000 0.892 86 L HN 0.045 nan 8.230 nan 0.000 0.431 87 H N -0.885 118.246 119.070 0.102 0.000 2.415 87 H HA 0.223 4.779 4.556 0.000 0.000 0.297 87 H C 2.028 177.414 175.328 0.096 0.000 1.048 87 H CA 1.214 57.336 56.048 0.124 0.000 1.365 87 H CB -0.189 29.717 29.762 0.240 0.000 1.421 87 H HN 0.501 nan 8.280 nan 0.000 0.533 88 A N 0.130 123.066 122.820 0.194 0.000 1.871 88 A HA -0.046 4.274 4.320 0.000 0.000 0.211 88 A C 1.582 179.162 177.584 -0.006 0.000 1.207 88 A CA 1.058 53.126 52.037 0.052 0.000 0.620 88 A CB -0.304 18.677 19.000 -0.031 0.000 0.860 88 A HN 0.379 nan 8.150 nan 0.000 0.450 89 H N -0.552 118.515 119.070 -0.006 0.000 2.355 89 H HA 0.120 4.676 4.556 0.000 0.000 0.303 89 H C 1.983 177.306 175.328 -0.009 0.000 1.061 89 H CA 1.485 57.523 56.048 -0.017 0.000 1.368 89 H CB 0.012 29.750 29.762 -0.039 0.000 1.412 89 H HN 0.351 nan 8.280 nan 0.000 0.523 90 K N 0.713 121.187 120.400 0.124 0.000 2.044 90 K HA 0.027 4.347 4.320 0.000 0.000 0.204 90 K C 1.893 178.514 176.600 0.036 0.000 1.045 90 K CA 0.736 57.055 56.287 0.053 0.000 0.951 90 K CB -0.020 32.489 32.500 0.014 0.000 0.738 90 K HN 0.199 nan 8.250 nan 0.000 0.443 91 L N 0.456 121.693 121.223 0.024 0.000 2.209 91 L HA 0.066 4.406 4.340 0.000 0.000 0.207 91 L C 0.400 177.338 176.870 0.114 0.000 1.094 91 L CA 0.316 55.181 54.840 0.042 0.000 0.790 91 L CB -0.173 41.866 42.059 -0.034 0.000 0.932 91 L HN 0.229 nan 8.230 nan 0.000 0.447 92 R N 0.095 120.655 120.500 0.101 0.000 3.205 92 R HA -0.131 4.209 4.340 0.000 0.000 0.249 92 R C -0.650 175.758 176.300 0.181 0.000 0.937 92 R CA -0.196 55.969 56.100 0.109 0.000 0.641 92 R CB -2.117 28.230 30.300 0.078 0.000 1.114 92 R HN 0.060 nan 8.270 nan 0.000 0.451 93 V N 1.444 121.453 119.914 0.159 0.000 2.470 93 V HA -0.004 4.116 4.120 0.000 0.000 0.276 93 V C 1.090 177.274 176.094 0.151 0.000 1.040 93 V CA -0.171 62.166 62.300 0.062 0.000 1.008 93 V CB 1.128 32.922 31.823 -0.047 0.000 0.990 93 V HN 0.230 nan 8.190 nan 0.000 0.477 94 D N 7.392 127.893 120.400 0.168 0.000 2.458 94 D HA 0.054 4.694 4.640 0.000 0.000 0.243 94 D C -1.465 174.928 176.300 0.154 0.000 1.146 94 D CA -1.514 52.573 54.000 0.146 0.000 0.877 94 D CB 1.866 42.764 40.800 0.164 0.000 1.176 94 D HN 0.238 nan 8.370 nan 0.000 0.461 95 P HA -0.177 nan 4.420 nan 0.000 0.218 95 P C 1.542 178.929 177.300 0.146 0.000 1.146 95 P CA 0.417 63.597 63.100 0.133 0.000 0.813 95 P CB 0.213 31.922 31.700 0.015 0.000 0.778 96 V N -0.106 119.856 119.914 0.079 0.000 2.469 96 V HA -0.301 3.819 4.120 0.000 0.000 0.251 96 V C 1.613 177.704 176.094 -0.006 0.000 1.064 96 V CA 2.250 64.564 62.300 0.024 0.000 1.066 96 V CB -1.240 30.585 31.823 0.004 0.000 0.667 96 V HN 0.122 nan 8.190 nan 0.000 0.461 97 N N -0.492 118.212 118.700 0.008 0.000 2.223 97 N HA -0.106 4.634 4.740 0.000 0.000 0.185 97 N C 1.555 176.957 175.510 -0.179 0.000 1.016 97 N CA 1.640 54.621 53.050 -0.114 0.000 0.863 97 N CB -0.302 38.069 38.487 -0.194 0.000 0.983 97 N HN 0.547 nan 8.380 nan 0.000 0.429 98 F N 1.377 121.264 119.950 -0.105 0.000 2.234 98 F HA -0.004 4.523 4.527 0.000 0.000 0.299 98 F C 1.996 177.744 175.800 -0.087 0.000 1.087 98 F CA 0.918 58.857 58.000 -0.101 0.000 1.340 98 F CB -0.057 38.877 39.000 -0.110 0.000 1.031 98 F HN -0.052 nan 8.300 nan 0.000 0.500 99 K N 0.258 120.696 120.400 0.063 0.000 2.097 99 K HA -0.115 4.205 4.320 0.000 0.000 0.205 99 K C 1.986 178.556 176.600 -0.049 0.000 1.050 99 K CA 1.258 57.547 56.287 0.004 0.000 0.938 99 K CB -0.432 32.048 32.500 -0.033 0.000 0.718 99 K HN 0.289 nan 8.250 nan 0.000 0.442 100 L N 0.624 121.746 121.223 -0.167 0.000 1.994 100 L HA -0.196 4.144 4.340 0.000 0.000 0.208 100 L C 2.492 179.320 176.870 -0.069 0.000 1.071 100 L CA 0.729 55.392 54.840 -0.295 0.000 0.745 100 L CB -0.604 41.119 42.059 -0.559 0.000 0.892 100 L HN 0.138 nan 8.230 nan 0.000 0.431 101 L N -0.377 120.790 121.223 -0.092 0.000 2.046 101 L HA -0.160 4.180 4.340 0.000 0.000 0.208 101 L C 2.624 179.495 176.870 0.002 0.000 1.077 101 L CA 1.709 56.507 54.840 -0.069 0.000 0.747 101 L CB -0.550 41.411 42.059 -0.162 0.000 0.896 101 L HN 0.094 nan 8.230 nan 0.000 0.432 102 S N -1.225 114.494 115.700 0.031 0.000 2.359 102 S HA -0.303 4.167 4.470 0.000 0.000 0.224 102 S C 1.959 176.630 174.600 0.118 0.000 1.035 102 S CA 1.578 59.824 58.200 0.076 0.000 1.018 102 S CB -0.656 62.596 63.200 0.086 0.000 0.876 102 S HN 0.775 nan 8.310 nan 0.000 0.448 103 H N 0.512 119.610 119.070 0.047 0.000 2.352 103 H HA -0.069 4.487 4.556 0.000 0.000 0.299 103 H C 2.126 177.503 175.328 0.082 0.000 1.097 103 H CA 1.776 57.872 56.048 0.080 0.000 1.311 103 H CB -0.774 29.035 29.762 0.079 0.000 1.377 103 H HN 0.375 nan 8.280 nan 0.000 0.504 104 C N -0.053 119.227 119.300 -0.035 0.000 2.422 104 C HA -0.032 4.428 4.460 0.000 0.000 0.279 104 C C 2.971 177.906 174.990 -0.090 0.000 1.305 104 C CA 0.744 59.708 59.018 -0.089 0.000 1.757 104 C CB -1.142 26.612 27.740 0.023 0.000 1.962 104 C HN 0.572 nan 8.230 nan 0.000 0.499 105 L N -0.111 121.099 121.223 -0.021 0.000 2.072 105 L HA -0.087 4.253 4.340 0.000 0.000 0.205 105 L C 2.502 179.383 176.870 0.018 0.000 1.079 105 L CA 1.225 56.089 54.840 0.039 0.000 0.752 105 L CB -0.326 41.796 42.059 0.105 0.000 0.906 105 L HN 0.370 nan 8.230 nan 0.000 0.436 106 L N -1.302 119.924 121.223 0.005 0.000 2.046 106 L HA -0.212 4.128 4.340 0.000 0.000 0.208 106 L C 2.477 179.179 176.870 -0.280 0.000 1.077 106 L CA 0.933 55.776 54.840 0.006 0.000 0.747 106 L CB -0.541 41.593 42.059 0.125 0.000 0.896 106 L HN 0.086 nan 8.230 nan 0.000 0.432 107 V N -0.463 119.260 119.914 -0.318 0.000 2.343 107 V HA -0.284 3.836 4.120 0.000 0.000 0.247 107 V C 2.558 178.463 176.094 -0.315 0.000 1.051 107 V CA 2.334 64.417 62.300 -0.361 0.000 1.036 107 V CB -0.812 30.804 31.823 -0.346 0.000 0.654 107 V HN 0.494 nan 8.190 nan 0.000 0.451 108 T N 0.499 114.923 114.554 -0.217 0.000 2.708 108 T HA -0.128 4.222 4.350 0.000 0.000 0.266 108 T C 1.890 176.452 174.700 -0.229 0.000 1.037 108 T CA 1.554 63.558 62.100 -0.160 0.000 1.146 108 T CB -0.299 68.507 68.868 -0.103 0.000 0.865 108 T HN 0.305 nan 8.240 nan 0.000 0.435 109 L N 0.737 121.809 121.223 -0.252 0.000 2.046 109 L HA -0.069 4.271 4.340 0.000 0.000 0.208 109 L C 3.094 179.691 176.870 -0.456 0.000 1.077 109 L CA 1.182 55.876 54.840 -0.244 0.000 0.747 109 L CB -0.741 41.322 42.059 0.007 0.000 0.896 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N 0.198 122.473 122.820 -0.908 0.000 1.902 110 A HA -0.177 4.143 4.320 0.000 0.000 0.217 110 A C 2.485 179.771 177.584 -0.497 0.000 1.181 110 A CA 1.780 53.153 52.037 -1.106 0.000 0.623 110 A CB -0.682 17.528 19.000 -1.316 0.000 0.818 110 A HN 0.404 nan 8.150 nan 0.000 0.443 111 A N -2.050 120.522 122.820 -0.413 0.000 2.067 111 A HA -0.104 4.216 4.320 0.000 0.000 0.219 111 A C 1.944 179.252 177.584 -0.460 0.000 1.158 111 A CA 1.421 53.234 52.037 -0.373 0.000 0.661 111 A CB -0.611 18.173 19.000 -0.360 0.000 0.801 111 A HN 0.706 nan 8.150 nan 0.000 0.452 112 H N -1.859 116.998 119.070 -0.355 0.000 2.681 112 H HA 0.320 4.876 4.556 0.000 0.000 0.268 112 H C -0.150 175.057 175.328 -0.202 0.000 0.967 112 H CA 0.376 56.219 56.048 -0.341 0.000 1.233 112 H CB 0.479 29.826 29.762 -0.691 0.000 1.445 112 H HN 0.299 nan 8.280 nan 0.000 0.494 113 L N 3.276 124.466 121.223 -0.055 0.000 2.637 113 L HA 0.203 4.543 4.340 0.000 0.000 0.241 113 L C -1.659 175.234 176.870 0.039 0.000 1.398 113 L CA -1.350 53.499 54.840 0.015 0.000 0.895 113 L CB 1.618 43.718 42.059 0.067 0.000 1.183 113 L HN -0.039 nan 8.230 nan 0.000 0.497 114 P HA -0.221 nan 4.420 nan 0.000 0.216 114 P C 1.342 178.685 177.300 0.071 0.000 1.150 114 P CA 1.462 64.578 63.100 0.027 0.000 0.837 114 P CB 0.515 32.207 31.700 -0.014 0.000 0.786 115 A N 0.346 123.199 122.820 0.056 0.000 1.970 115 A HA -0.104 4.216 4.320 0.000 0.000 0.216 115 A C 2.099 179.728 177.584 0.075 0.000 1.170 115 A CA 1.070 53.141 52.037 0.056 0.000 0.645 115 A CB -0.606 18.416 19.000 0.036 0.000 0.816 115 A HN 0.125 nan 8.150 nan 0.000 0.447 116 E N -0.869 119.390 120.200 0.098 0.000 2.230 116 E HA -0.022 4.328 4.350 0.000 0.000 0.192 116 E C 0.255 176.943 176.600 0.146 0.000 0.987 116 E CA 0.124 56.588 56.400 0.108 0.000 0.841 116 E CB -0.470 29.300 29.700 0.117 0.000 0.783 116 E HN 0.555 nan 8.360 nan 0.000 0.481 117 F N 4.078 124.041 119.950 0.021 0.000 2.651 117 F HA 0.013 4.540 4.527 0.000 0.000 0.369 117 F C 0.604 176.433 175.800 0.048 0.000 1.187 117 F CA -0.151 57.864 58.000 0.024 0.000 1.335 117 F CB -0.453 38.536 39.000 -0.018 0.000 1.707 117 F HN -0.211 nan 8.300 nan 0.000 0.637 118 T N -0.037 114.488 114.554 -0.049 0.000 2.847 118 T HA 0.290 4.640 4.350 0.000 0.000 0.279 118 T C -1.568 173.056 174.700 -0.126 0.000 0.984 118 T CA -1.756 60.319 62.100 -0.041 0.000 0.988 118 T CB 1.390 70.249 68.868 -0.015 0.000 1.040 118 T HN 0.025 nan 8.240 nan 0.000 0.528 119 P HA -0.096 nan 4.420 nan 0.000 0.215 119 P C 1.730 178.966 177.300 -0.107 0.000 1.157 119 P CA 1.804 64.861 63.100 -0.072 0.000 0.874 119 P CB -0.377 31.299 31.700 -0.041 0.000 0.790 120 A N -0.768 122.006 122.820 -0.076 0.000 1.883 120 A HA -0.174 4.146 4.320 0.000 0.000 0.217 120 A C 2.371 179.913 177.584 -0.070 0.000 1.186 120 A CA 2.041 54.040 52.037 -0.064 0.000 0.624 120 A CB -1.716 17.260 19.000 -0.040 0.000 0.822 120 A HN 0.057 nan 8.150 nan 0.000 0.444 121 V N -0.548 119.313 119.914 -0.089 0.000 2.453 121 V HA -0.259 3.861 4.120 0.000 0.000 0.247 121 V C 2.394 178.407 176.094 -0.135 0.000 1.048 121 V CA 2.128 64.375 62.300 -0.088 0.000 1.049 121 V CB -1.037 30.747 31.823 -0.064 0.000 0.672 121 V HN 0.862 nan 8.190 nan 0.000 0.457 122 H N 0.352 119.147 119.070 -0.458 0.000 2.319 122 H HA -0.202 4.354 4.556 0.000 0.000 0.299 122 H C 2.250 177.457 175.328 -0.202 0.000 1.092 122 H CA 1.486 57.176 56.048 -0.597 0.000 1.302 122 H CB 0.118 29.417 29.762 -0.772 0.000 1.373 122 H HN 0.419 nan 8.280 nan 0.000 0.497 123 A N 0.220 122.988 122.820 -0.087 0.000 1.877 123 A HA -0.172 4.148 4.320 0.000 0.000 0.216 123 A C 2.613 180.201 177.584 0.007 0.000 1.186 123 A CA 1.796 53.786 52.037 -0.079 0.000 0.620 123 A CB -0.811 18.130 19.000 -0.098 0.000 0.822 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.121 115.585 115.700 0.010 0.000 2.368 124 S HA -0.087 4.383 4.470 0.000 0.000 0.225 124 S C 1.820 176.485 174.600 0.109 0.000 1.030 124 S CA 1.432 59.657 58.200 0.042 0.000 0.999 124 S CB -0.452 62.756 63.200 0.013 0.000 0.844 124 S HN 0.492 nan 8.310 nan 0.000 0.459 125 L N 1.026 122.327 121.223 0.130 0.000 2.093 125 L HA -0.158 4.182 4.340 0.000 0.000 0.208 125 L C 2.357 179.378 176.870 0.252 0.000 1.085 125 L CA 1.437 56.414 54.840 0.228 0.000 0.755 125 L CB -0.542 41.664 42.059 0.244 0.000 0.904 125 L HN 0.307 nan 8.230 nan 0.000 0.435 126 D N 0.071 120.595 120.400 0.206 0.000 2.097 126 D HA -0.201 4.439 4.640 0.000 0.000 0.195 126 D C 2.181 178.552 176.300 0.119 0.000 0.989 126 D CA 1.356 55.462 54.000 0.177 0.000 0.827 126 D CB 0.204 41.103 40.800 0.165 0.000 0.966 126 D HN 0.107 nan 8.370 nan 0.000 0.456 127 K N -0.748 119.717 120.400 0.108 0.000 2.026 127 K HA -0.122 4.198 4.320 0.000 0.000 0.208 127 K C 2.062 178.724 176.600 0.103 0.000 1.048 127 K CA 1.001 57.336 56.287 0.080 0.000 0.929 127 K CB -0.370 32.171 32.500 0.069 0.000 0.713 127 K HN 0.207 nan 8.250 nan 0.000 0.439 128 F N 1.964 121.915 119.950 0.001 0.000 2.126 128 F HA -0.167 4.360 4.527 0.000 0.000 0.299 128 F C 1.715 177.499 175.800 -0.026 0.000 1.096 128 F CA 1.334 59.322 58.000 -0.020 0.000 1.255 128 F CB -0.240 38.746 39.000 -0.024 0.000 0.997 128 F HN -0.099 nan 8.300 nan 0.000 0.479 129 L N -0.208 120.949 121.223 -0.110 0.000 2.141 129 L HA -0.141 4.199 4.340 0.000 0.000 0.209 129 L C 2.761 179.528 176.870 -0.172 0.000 1.094 129 L CA 0.982 55.692 54.840 -0.217 0.000 0.763 129 L CB -1.070 40.988 42.059 -0.002 0.000 0.908 129 L HN 0.282 nan 8.230 nan 0.000 0.437 130 A N -0.694 122.072 122.820 -0.090 0.000 1.898 130 A HA -0.167 4.153 4.320 0.000 0.000 0.216 130 A C 2.505 180.008 177.584 -0.135 0.000 1.181 130 A CA 1.895 53.886 52.037 -0.077 0.000 0.620 130 A CB -0.509 18.472 19.000 -0.032 0.000 0.819 130 A HN 0.347 nan 8.150 nan 0.000 0.442 131 S N -0.300 115.307 115.700 -0.156 0.000 2.359 131 S HA -0.146 4.324 4.470 0.000 0.000 0.224 131 S C 1.907 176.361 174.600 -0.243 0.000 1.035 131 S CA 1.537 59.634 58.200 -0.171 0.000 1.018 131 S CB -0.513 62.610 63.200 -0.127 0.000 0.876 131 S HN 0.347 nan 8.310 nan 0.000 0.448 132 V N 1.634 121.325 119.914 -0.373 0.000 2.343 132 V HA -0.154 3.966 4.120 0.000 0.000 0.247 132 V C 2.405 178.330 176.094 -0.282 0.000 1.051 132 V CA 1.848 63.929 62.300 -0.366 0.000 1.036 132 V CB -0.916 30.585 31.823 -0.536 0.000 0.654 132 V HN 0.420 nan 8.190 nan 0.000 0.451 133 S N -0.469 115.075 115.700 -0.260 0.000 2.382 133 S HA -0.201 4.269 4.470 0.000 0.000 0.228 133 S C 2.084 176.406 174.600 -0.464 0.000 1.027 133 S CA 1.902 59.883 58.200 -0.365 0.000 0.991 133 S CB -0.379 62.720 63.200 -0.168 0.000 0.823 133 S HN 0.673 nan 8.310 nan 0.000 0.469 134 T N 1.877 116.259 114.554 -0.285 0.000 2.821 134 T HA -0.030 4.320 4.350 0.000 0.000 0.267 134 T C 1.912 176.495 174.700 -0.194 0.000 1.046 134 T CA 1.035 63.002 62.100 -0.222 0.000 1.139 134 T CB -0.274 68.500 68.868 -0.156 0.000 0.871 134 T HN 0.187 nan 8.240 nan 0.000 0.454 135 V N 1.661 121.465 119.914 -0.183 0.000 2.307 135 V HA -0.054 4.066 4.120 0.000 0.000 0.245 135 V C 2.375 178.457 176.094 -0.020 0.000 1.045 135 V CA 1.349 63.602 62.300 -0.079 0.000 1.024 135 V CB -0.573 31.194 31.823 -0.094 0.000 0.651 135 V HN 0.467 nan 8.190 nan 0.000 0.449 136 L N 0.696 121.797 121.223 -0.203 0.000 2.465 136 L HA -0.055 4.285 4.340 0.000 0.000 0.224 136 L C 2.271 178.969 176.870 -0.286 0.000 1.145 136 L CA 1.724 56.425 54.840 -0.231 0.000 0.834 136 L CB -0.894 40.958 42.059 -0.346 0.000 0.944 136 L HN 0.596 nan 8.230 nan 0.000 0.451 137 T N -5.652 108.675 114.554 -0.378 0.000 3.069 137 T HA 0.156 4.506 4.350 0.000 0.000 0.252 137 T C 0.779 175.403 174.700 -0.126 0.000 1.053 137 T CA -0.268 61.659 62.100 -0.289 0.000 0.964 137 T CB 0.296 68.910 68.868 -0.422 0.000 1.005 137 T HN -0.004 nan 8.240 nan 0.000 0.532 138 S N 1.802 117.480 115.700 -0.036 0.000 2.578 138 S HA 0.499 4.969 4.470 0.000 0.000 0.283 138 S C -0.345 174.288 174.600 0.055 0.000 1.195 138 S CA -0.917 57.322 58.200 0.064 0.000 1.050 138 S CB 1.062 64.383 63.200 0.201 0.000 1.012 138 S HN 0.345 nan 8.310 nan 0.000 0.511 139 K N 2.654 123.042 120.400 -0.018 0.000 2.464 139 K HA 0.248 4.568 4.320 0.000 0.000 0.252 139 K C -1.043 175.584 176.600 0.046 0.000 1.000 139 K CA -0.385 55.822 56.287 -0.132 0.000 0.951 139 K CB 0.655 32.905 32.500 -0.418 0.000 1.183 139 K HN 0.862 nan 8.250 nan 0.000 0.445 140 Y N -0.466 119.880 120.300 0.077 0.000 2.682 140 Y HA 0.440 4.990 4.550 0.000 0.000 0.251 140 Y C 0.093 176.023 175.900 0.050 0.000 1.172 140 Y CA -0.967 57.157 58.100 0.040 0.000 1.186 140 Y CB 0.471 38.938 38.460 0.011 0.000 1.216 140 Y HN 0.169 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.464 120.500 -0.059 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 141 R CB 0.000 30.193 30.300 -0.178 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535