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 1a00_1_A 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 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2 L N 3.901 125.137 121.223 0.022 0.000 2.360 2 L HA 0.513 4.853 4.340 0.000 0.000 0.276 2 L C 1.130 178.011 176.870 0.018 0.000 1.121 2 L CA 0.283 55.143 54.840 0.033 0.000 0.845 2 L CB 1.358 43.455 42.059 0.063 0.000 1.143 2 L HN 0.938 nan 8.230 nan 0.000 0.452 3 S N 3.348 119.056 115.700 0.012 0.000 2.655 3 S HA 0.381 4.851 4.470 0.000 0.000 0.265 3 S C -1.882 172.720 174.600 0.003 0.000 1.240 3 S CA -1.188 57.015 58.200 0.004 0.000 0.986 3 S CB 1.149 64.349 63.200 0.000 0.000 0.985 3 S HN 0.392 nan 8.310 nan 0.000 0.562 4 P HA 0.055 nan 4.420 nan 0.000 0.217 4 P C 1.538 178.834 177.300 -0.008 0.000 1.150 4 P CA 1.680 64.777 63.100 -0.005 0.000 0.832 4 P CB -0.309 31.389 31.700 -0.004 0.000 0.787 5 A N 0.176 122.992 122.820 -0.007 0.000 1.908 5 A HA -0.233 4.087 4.320 0.000 0.000 0.218 5 A C 2.034 179.612 177.584 -0.010 0.000 1.181 5 A CA 2.108 54.140 52.037 -0.009 0.000 0.627 5 A CB -1.467 17.528 19.000 -0.008 0.000 0.818 5 A HN 0.088 nan 8.150 nan 0.000 0.445 6 D N 0.057 120.453 120.400 -0.006 0.000 2.097 6 D HA -0.145 4.495 4.640 0.000 0.000 0.195 6 D C 1.972 178.258 176.300 -0.024 0.000 0.989 6 D CA 1.618 55.616 54.000 -0.003 0.000 0.827 6 D CB -0.327 40.484 40.800 0.019 0.000 0.966 6 D HN 0.574 nan 8.370 nan 0.000 0.456 7 K N 0.274 120.660 120.400 -0.023 0.000 2.063 7 K HA -0.092 4.228 4.320 0.000 0.000 0.208 7 K C 2.198 178.760 176.600 -0.064 0.000 1.048 7 K CA 1.130 57.385 56.287 -0.053 0.000 0.928 7 K CB -0.502 31.979 32.500 -0.032 0.000 0.713 7 K HN 0.039 nan 8.250 nan 0.000 0.442 8 T N 1.864 116.395 114.554 -0.037 0.000 2.652 8 T HA -0.127 4.223 4.350 0.000 0.000 0.267 8 T C 1.671 176.355 174.700 -0.026 0.000 1.039 8 T CA 1.648 63.732 62.100 -0.027 0.000 1.153 8 T CB -0.318 68.541 68.868 -0.016 0.000 0.863 8 T HN 0.223 nan 8.240 nan 0.000 0.428 9 N N 0.836 119.522 118.700 -0.024 0.000 2.069 9 N HA -0.086 4.654 4.740 0.000 0.000 0.191 9 N C 1.970 177.470 175.510 -0.017 0.000 1.031 9 N CA 0.884 53.926 53.050 -0.013 0.000 0.852 9 N CB -0.954 37.527 38.487 -0.010 0.000 1.018 9 N HN 0.195 nan 8.380 nan 0.000 0.423 10 V N 1.651 121.519 119.914 -0.077 0.000 2.295 10 V HA -0.207 3.913 4.120 0.000 0.000 0.246 10 V C 2.207 178.250 176.094 -0.086 0.000 1.049 10 V CA 1.512 63.715 62.300 -0.161 0.000 1.024 10 V CB -0.375 31.157 31.823 -0.485 0.000 0.648 10 V HN 0.333 nan 8.190 nan 0.000 0.447 11 K N 0.146 120.494 120.400 -0.087 0.000 2.063 11 K HA -0.172 4.148 4.320 0.000 0.000 0.208 11 K C 2.319 178.948 176.600 0.047 0.000 1.048 11 K CA 1.544 57.819 56.287 -0.021 0.000 0.928 11 K CB -0.447 32.030 32.500 -0.039 0.000 0.713 11 K HN 0.483 nan 8.250 nan 0.000 0.442 12 A N 1.542 124.380 122.820 0.031 0.000 1.877 12 A HA -0.135 4.185 4.320 0.000 0.000 0.216 12 A C 2.379 180.006 177.584 0.071 0.000 1.186 12 A CA 1.999 54.061 52.037 0.042 0.000 0.620 12 A CB -0.689 18.327 19.000 0.027 0.000 0.822 12 A HN 0.350 nan 8.150 nan 0.000 0.443 13 A N -2.147 120.735 122.820 0.103 0.000 1.968 13 A HA -0.113 4.207 4.320 0.000 0.000 0.217 13 A C 2.076 179.759 177.584 0.166 0.000 1.169 13 A CA 1.106 53.230 52.037 0.144 0.000 0.638 13 A CB -0.713 18.402 19.000 0.191 0.000 0.812 13 A HN 0.827 nan 8.150 nan 0.000 0.446 14 W N 0.874 122.173 121.300 -0.001 0.000 2.519 14 W HA -0.043 4.617 4.660 0.000 0.000 0.266 14 W C 1.882 178.406 176.519 0.008 0.000 1.253 14 W CA 0.962 58.311 57.345 0.007 0.000 1.274 14 W CB -0.146 29.285 29.460 -0.048 0.000 1.114 14 W HN 0.402 nan 8.180 nan 0.000 0.596 15 G N 1.316 110.152 108.800 0.060 0.000 2.421 15 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 15 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 15 G C 1.523 176.387 174.900 -0.059 0.000 1.171 15 G CA 0.841 45.943 45.100 0.003 0.000 0.775 15 G HN 0.044 nan 8.290 nan 0.000 0.543 16 K N 0.629 121.005 120.400 -0.039 0.000 2.217 16 K HA 0.074 4.395 4.320 0.000 0.000 0.202 16 K C 2.486 179.048 176.600 -0.064 0.000 1.051 16 K CA 0.405 56.677 56.287 -0.025 0.000 0.952 16 K CB -0.826 31.686 32.500 0.020 0.000 0.736 16 K HN 0.318 nan 8.250 nan 0.000 0.453 17 V N 1.056 120.857 119.914 -0.188 0.000 2.295 17 V HA -0.173 3.947 4.120 0.000 0.000 0.246 17 V C 1.980 177.853 176.094 -0.368 0.000 1.049 17 V CA 1.791 63.887 62.300 -0.340 0.000 1.024 17 V CB -1.378 29.961 31.823 -0.806 0.000 0.648 17 V HN 0.525 nan 8.190 nan 0.000 0.447 18 G N 0.535 109.113 108.800 -0.370 0.000 2.702 18 G HA2 -0.422 3.538 3.960 0.000 0.000 0.342 18 G HA3 -0.422 3.538 3.960 0.000 0.000 0.342 18 G C 1.298 176.007 174.900 -0.319 0.000 1.258 18 G CA 1.334 46.269 45.100 -0.275 0.000 0.990 18 G HN 1.121 nan 8.290 nan 0.000 0.548 19 A N -1.263 121.367 122.820 -0.316 0.000 2.125 19 A HA 0.088 4.408 4.320 0.000 0.000 0.219 19 A C 1.919 179.184 177.584 -0.530 0.000 1.156 19 A CA 2.246 54.054 52.037 -0.381 0.000 0.671 19 A CB -0.503 18.261 19.000 -0.394 0.000 0.794 19 A HN 0.812 nan 8.150 nan 0.000 0.459 20 H N -1.068 117.731 119.070 -0.451 0.000 2.539 20 H HA 0.355 4.911 4.556 0.000 0.000 0.267 20 H C 2.190 176.997 175.328 -0.870 0.000 0.982 20 H CA 0.337 55.967 56.048 -0.698 0.000 1.146 20 H CB 0.115 29.242 29.762 -1.058 0.000 1.382 20 H HN 0.536 nan 8.280 nan 0.000 0.577 21 A N 0.688 123.183 122.820 -0.543 0.000 1.881 21 A HA -0.270 4.050 4.320 0.000 0.000 0.219 21 A C 2.700 180.183 177.584 -0.168 0.000 1.215 21 A CA 2.033 53.839 52.037 -0.386 0.000 0.648 21 A CB -1.398 17.491 19.000 -0.185 0.000 0.832 21 A HN 0.538 nan 8.150 nan 0.000 0.455 22 G N -1.174 107.559 108.800 -0.111 0.000 2.450 22 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 22 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 22 G C 1.496 176.387 174.900 -0.016 0.000 1.130 22 G CA 1.199 46.279 45.100 -0.032 0.000 0.760 22 G HN 0.712 nan 8.290 nan 0.000 0.557 23 E N -0.753 119.406 120.200 -0.067 0.000 2.072 23 E HA -0.126 4.224 4.350 0.000 0.000 0.191 23 E C 2.142 178.830 176.600 0.147 0.000 0.985 23 E CA 0.598 57.006 56.400 0.014 0.000 0.801 23 E CB -0.118 29.575 29.700 -0.012 0.000 0.750 23 E HN 0.472 nan 8.360 nan 0.000 0.452 24 Y N 0.242 120.483 120.300 -0.099 0.000 2.181 24 Y HA -0.048 4.502 4.550 0.000 0.000 0.288 24 Y C 2.453 178.347 175.900 -0.009 0.000 1.146 24 Y CA 1.015 59.051 58.100 -0.106 0.000 1.164 24 Y CB -1.342 37.021 38.460 -0.163 0.000 0.982 24 Y HN 0.147 nan 8.280 nan 0.000 0.515 25 G N -0.073 108.840 108.800 0.189 0.000 2.514 25 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 25 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 25 G C 1.991 176.944 174.900 0.089 0.000 1.198 25 G CA 1.699 46.880 45.100 0.135 0.000 0.780 25 G HN 0.460 nan 8.290 nan 0.000 0.565 26 A N 0.337 123.209 122.820 0.086 0.000 1.972 26 A HA -0.008 4.312 4.320 0.000 0.000 0.219 26 A C 2.163 179.794 177.584 0.079 0.000 1.169 26 A CA 2.054 54.141 52.037 0.083 0.000 0.635 26 A CB -0.427 18.619 19.000 0.076 0.000 0.810 26 A HN 0.536 nan 8.150 nan 0.000 0.446 27 E N -0.067 120.190 120.200 0.094 0.000 2.051 27 E HA -0.124 4.226 4.350 0.000 0.000 0.192 27 E C 2.187 178.808 176.600 0.034 0.000 0.991 27 E CA 1.032 57.483 56.400 0.085 0.000 0.799 27 E CB -0.274 29.488 29.700 0.102 0.000 0.748 27 E HN 0.528 nan 8.360 nan 0.000 0.449 28 A N 1.173 124.008 122.820 0.026 0.000 1.883 28 A HA -0.193 4.127 4.320 0.000 0.000 0.217 28 A C 2.233 179.766 177.584 -0.085 0.000 1.186 28 A CA 1.340 53.370 52.037 -0.013 0.000 0.624 28 A CB -0.776 18.239 19.000 0.025 0.000 0.822 28 A HN 0.332 nan 8.150 nan 0.000 0.444 29 L N -0.995 120.150 121.223 -0.131 0.000 2.046 29 L HA -0.227 4.113 4.340 0.000 0.000 0.208 29 L C 2.714 179.293 176.870 -0.485 0.000 1.077 29 L CA 1.971 56.574 54.840 -0.396 0.000 0.747 29 L CB -0.491 41.425 42.059 -0.238 0.000 0.896 29 L HN 0.672 nan 8.230 nan 0.000 0.432 30 E N 0.374 120.522 120.200 -0.086 0.000 2.051 30 E HA -0.242 4.108 4.350 0.000 0.000 0.192 30 E C 2.328 178.952 176.600 0.040 0.000 0.991 30 E CA 1.176 57.632 56.400 0.093 0.000 0.799 30 E CB 0.051 29.836 29.700 0.141 0.000 0.748 30 E HN 0.306 nan 8.360 nan 0.000 0.449 31 R N -0.028 120.464 120.500 -0.013 0.000 2.091 31 R HA -0.151 4.189 4.340 0.000 0.000 0.238 31 R C 2.584 178.870 176.300 -0.024 0.000 1.136 31 R CA 1.843 57.929 56.100 -0.024 0.000 0.959 31 R CB -0.398 29.880 30.300 -0.037 0.000 0.856 31 R HN 0.368 nan 8.270 nan 0.000 0.437 32 M N 0.066 119.640 119.600 -0.044 0.000 2.065 32 M HA -0.187 4.293 4.480 0.000 0.000 0.259 32 M C 1.494 177.848 176.300 0.090 0.000 1.069 32 M CA 1.856 57.185 55.300 0.049 0.000 1.110 32 M CB -0.082 32.449 32.600 -0.115 0.000 1.328 32 M HN 0.016 nan 8.290 nan 0.000 0.405 33 F N 0.488 120.487 119.950 0.081 0.000 2.216 33 F HA -0.169 4.358 4.527 0.000 0.000 0.300 33 F C 2.096 177.912 175.800 0.026 0.000 1.085 33 F CA 1.163 59.198 58.000 0.059 0.000 1.326 33 F CB -0.964 38.047 39.000 0.017 0.000 1.027 33 F HN 0.180 nan 8.300 nan 0.000 0.497 34 L N -1.718 119.601 121.223 0.159 0.000 2.162 34 L HA -0.098 4.242 4.340 0.000 0.000 0.205 34 L C 2.384 179.210 176.870 -0.074 0.000 1.086 34 L CA 0.895 55.763 54.840 0.046 0.000 0.778 34 L CB -0.594 41.479 42.059 0.024 0.000 0.928 34 L HN 0.013 nan 8.230 nan 0.000 0.446 35 S N -0.693 114.878 115.700 -0.215 0.000 2.395 35 S HA 0.049 4.519 4.470 0.000 0.000 0.225 35 S C 0.230 174.357 174.600 -0.788 0.000 1.027 35 S CA 0.798 58.640 58.200 -0.598 0.000 0.965 35 S CB 0.101 62.764 63.200 -0.895 0.000 0.812 35 S HN 0.171 nan 8.310 nan 0.000 0.482 36 F N 0.581 120.590 119.950 0.097 0.000 2.660 36 F HA 0.408 4.935 4.527 0.000 0.000 0.352 36 F C -2.359 173.522 175.800 0.136 0.000 1.257 36 F CA -2.503 55.557 58.000 0.101 0.000 1.200 36 F CB 1.053 40.110 39.000 0.095 0.000 1.473 36 F HN -0.061 nan 8.300 nan 0.000 0.561 37 P HA -0.185 nan 4.420 nan 0.000 0.218 37 P C 1.820 179.239 177.300 0.197 0.000 1.146 37 P CA 1.792 65.003 63.100 0.184 0.000 0.813 37 P CB -0.056 31.708 31.700 0.107 0.000 0.778 38 T N -3.870 110.807 114.554 0.206 0.000 2.881 38 T HA -0.160 4.190 4.350 0.000 0.000 0.270 38 T C 1.701 176.533 174.700 0.220 0.000 1.068 38 T CA 1.887 64.086 62.100 0.166 0.000 1.131 38 T CB -1.787 67.169 68.868 0.146 0.000 0.871 38 T HN 0.235 nan 8.240 nan 0.000 0.479 39 T N 0.251 115.008 114.554 0.338 0.000 2.962 39 T HA 0.016 4.366 4.350 0.000 0.000 0.270 39 T C 1.748 176.793 174.700 0.574 0.000 1.088 39 T CA 0.725 63.118 62.100 0.488 0.000 1.127 39 T CB -0.506 68.616 68.868 0.424 0.000 0.883 39 T HN 0.490 nan 8.240 nan 0.000 0.493 40 K N 1.384 122.025 120.400 0.402 0.000 2.439 40 K HA -0.020 4.300 4.320 0.000 0.000 0.197 40 K C 2.528 179.214 176.600 0.144 0.000 1.041 40 K CA 1.343 57.777 56.287 0.245 0.000 0.970 40 K CB -0.377 32.150 32.500 0.045 0.000 0.773 40 K HN 0.674 nan 8.250 nan 0.000 0.479 41 T N -1.815 112.766 114.554 0.046 0.000 3.007 41 T HA -0.142 4.208 4.350 0.000 0.000 0.270 41 T C 1.411 175.935 174.700 -0.294 0.000 1.107 41 T CA 0.826 62.822 62.100 -0.172 0.000 1.118 41 T CB -0.275 68.412 68.868 -0.301 0.000 0.889 41 T HN 0.199 nan 8.240 nan 0.000 0.506 42 Y N -0.022 120.285 120.300 0.011 0.000 2.482 42 Y HA 0.436 4.986 4.550 0.000 0.000 0.270 42 Y C 0.326 175.931 175.900 -0.493 0.000 1.152 42 Y CA -0.917 57.037 58.100 -0.243 0.000 1.292 42 Y CB 0.125 38.364 38.460 -0.369 0.000 1.070 42 Y HN 0.245 nan 8.280 nan 0.000 0.528 43 F N 0.264 120.205 119.950 -0.014 0.000 2.623 43 F HA 0.345 4.872 4.527 0.000 0.000 0.361 43 F C -1.867 173.884 175.800 -0.082 0.000 1.469 43 F CA -2.233 55.627 58.000 -0.233 0.000 1.126 43 F CB 0.673 39.283 39.000 -0.651 0.000 1.221 43 F HN -0.137 nan 8.300 nan 0.000 0.536 44 P HA -0.175 nan 4.420 nan 0.000 0.223 44 P C 1.058 178.491 177.300 0.222 0.000 1.151 44 P CA 1.533 64.723 63.100 0.149 0.000 0.787 44 P CB -0.118 31.633 31.700 0.084 0.000 0.788 45 H N -2.841 116.308 119.070 0.131 0.000 2.526 45 H HA 0.247 4.803 4.556 0.000 0.000 0.274 45 H C -0.228 175.319 175.328 0.364 0.000 0.999 45 H CA -0.719 55.448 56.048 0.199 0.000 1.157 45 H CB -0.852 29.019 29.762 0.181 0.000 1.407 45 H HN 0.004 nan 8.280 nan 0.000 0.568 46 F N 1.757 121.575 119.950 -0.219 0.000 2.458 46 F HA 0.234 4.761 4.527 0.000 0.000 0.330 46 F C 0.201 175.916 175.800 -0.140 0.000 1.082 46 F CA -1.932 55.935 58.000 -0.221 0.000 0.995 46 F CB 1.640 40.489 39.000 -0.252 0.000 1.170 46 F HN -0.008 nan 8.300 nan 0.000 0.478 47 D N 3.030 123.416 120.400 -0.023 0.000 2.352 47 D HA 0.168 4.808 4.640 0.000 0.000 0.245 47 D C 0.241 176.514 176.300 -0.044 0.000 1.224 47 D CA 0.280 54.253 54.000 -0.045 0.000 0.879 47 D CB 0.397 41.150 40.800 -0.079 0.000 1.057 47 D HN 0.510 nan 8.370 nan 0.000 0.491 48 L N 2.761 123.944 121.223 -0.066 0.000 2.653 48 L HA 0.106 4.446 4.340 0.000 0.000 0.231 48 L C 0.851 177.691 176.870 -0.050 0.000 1.153 48 L CA -0.289 54.467 54.840 -0.141 0.000 0.933 48 L CB -0.402 41.454 42.059 -0.338 0.000 1.175 48 L HN 0.349 nan 8.230 nan 0.000 0.473 49 S N -2.067 113.623 115.700 -0.017 0.000 2.593 49 S HA 0.053 4.523 4.470 0.000 0.000 0.269 49 S C 0.049 174.685 174.600 0.060 0.000 1.334 49 S CA -0.578 57.639 58.200 0.029 0.000 1.015 49 S CB 0.633 63.846 63.200 0.022 0.000 0.912 49 S HN 0.327 nan 8.310 nan 0.000 0.541 50 H N 0.748 119.829 119.070 0.019 0.000 3.125 50 H HA 0.351 4.907 4.556 0.000 0.000 0.310 50 H C 1.584 176.925 175.328 0.022 0.000 0.980 50 H CA 1.440 57.506 56.048 0.030 0.000 1.422 50 H CB -0.488 29.288 29.762 0.024 0.000 1.432 50 H HN 1.232 nan 8.280 nan 0.000 0.577 51 G N 3.396 111.891 108.800 -0.507 0.000 2.155 51 G HA2 -0.346 3.614 3.960 0.000 0.000 0.257 51 G HA3 -0.346 3.614 3.960 0.000 0.000 0.257 51 G C 0.478 175.272 174.900 -0.176 0.000 0.983 51 G CA 0.610 45.459 45.100 -0.418 0.000 0.676 51 G HN 1.156 nan 8.290 nan 0.000 0.528 52 S N -0.150 115.486 115.700 -0.107 0.000 2.561 52 S HA 0.462 4.932 4.470 0.000 0.000 0.294 52 S C 1.855 176.403 174.600 -0.088 0.000 1.294 52 S CA 0.691 58.840 58.200 -0.084 0.000 1.055 52 S CB 1.269 64.427 63.200 -0.070 0.000 0.819 52 S HN 1.800 nan 8.310 nan 0.000 0.503 53 A N 3.538 126.300 122.820 -0.098 0.000 1.969 53 A HA -0.056 4.264 4.320 0.000 0.000 0.218 53 A C 2.290 179.805 177.584 -0.115 0.000 1.169 53 A CA 1.494 53.479 52.037 -0.088 0.000 0.635 53 A CB -0.838 18.113 19.000 -0.080 0.000 0.810 53 A HN 0.962 nan 8.150 nan 0.000 0.445 54 Q N -0.550 119.123 119.800 -0.213 0.000 2.096 54 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 54 Q C 2.066 177.932 176.000 -0.224 0.000 0.982 54 Q CA 1.831 57.377 55.803 -0.429 0.000 0.850 54 Q CB -0.234 27.959 28.738 -0.908 0.000 0.901 54 Q HN 0.510 nan 8.270 nan 0.000 0.422 55 V N 0.868 120.755 119.914 -0.044 0.000 2.453 55 V HA -0.218 3.902 4.120 0.000 0.000 0.247 55 V C 1.990 178.169 176.094 0.141 0.000 1.048 55 V CA 1.541 63.948 62.300 0.179 0.000 1.049 55 V CB -0.361 31.577 31.823 0.190 0.000 0.672 55 V HN 0.281 nan 8.190 nan 0.000 0.457 56 K N 0.415 120.845 120.400 0.050 0.000 2.057 56 K HA -0.094 4.226 4.320 0.000 0.000 0.206 56 K C 2.264 178.896 176.600 0.053 0.000 1.050 56 K CA 1.517 57.827 56.287 0.037 0.000 0.935 56 K CB -0.597 31.901 32.500 -0.005 0.000 0.715 56 K HN 0.543 nan 8.250 nan 0.000 0.439 57 G N 0.528 109.356 108.800 0.048 0.000 2.404 57 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 57 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 57 G C 1.351 176.333 174.900 0.137 0.000 1.174 57 G CA 1.105 46.243 45.100 0.064 0.000 0.780 57 G HN 0.342 nan 8.290 nan 0.000 0.537 58 H N 0.784 119.937 119.070 0.139 0.000 2.319 58 H HA -0.019 4.537 4.556 0.000 0.000 0.299 58 H C 2.703 178.142 175.328 0.185 0.000 1.092 58 H CA 2.033 58.232 56.048 0.252 0.000 1.302 58 H CB -0.592 29.462 29.762 0.486 0.000 1.373 58 H HN 0.238 nan 8.280 nan 0.000 0.497 59 G N 0.181 109.038 108.800 0.094 0.000 2.462 59 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 59 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 59 G C 1.693 176.600 174.900 0.012 0.000 1.121 59 G CA 0.826 45.943 45.100 0.029 0.000 0.758 59 G HN 0.449 nan 8.290 nan 0.000 0.559 60 K N 0.503 120.916 120.400 0.022 0.000 2.062 60 K HA -0.006 4.314 4.320 0.000 0.000 0.205 60 K C 2.454 179.068 176.600 0.025 0.000 1.051 60 K CA 0.972 57.274 56.287 0.025 0.000 0.941 60 K CB -0.133 32.381 32.500 0.023 0.000 0.719 60 K HN 0.208 nan 8.250 nan 0.000 0.440 61 K N 0.304 120.704 120.400 0.001 0.000 2.032 61 K HA -0.122 4.199 4.320 0.000 0.000 0.209 61 K C 2.027 178.623 176.600 -0.007 0.000 1.048 61 K CA 1.586 57.877 56.287 0.006 0.000 0.927 61 K CB -0.164 32.342 32.500 0.010 0.000 0.712 61 K HN -0.030 nan 8.250 nan 0.000 0.441 62 V N 1.523 121.383 119.914 -0.090 0.000 2.295 62 V HA -0.268 3.852 4.120 0.000 0.000 0.246 62 V C 2.402 178.538 176.094 0.071 0.000 1.049 62 V CA 2.094 64.373 62.300 -0.035 0.000 1.024 62 V CB -0.759 31.012 31.823 -0.086 0.000 0.648 62 V HN 0.390 nan 8.190 nan 0.000 0.447 63 A N -0.269 122.621 122.820 0.117 0.000 1.933 63 A HA -0.241 4.079 4.320 0.000 0.000 0.218 63 A C 1.983 179.720 177.584 0.254 0.000 1.175 63 A CA 1.949 54.141 52.037 0.259 0.000 0.628 63 A CB -0.592 18.544 19.000 0.226 0.000 0.814 63 A HN 0.534 nan 8.150 nan 0.000 0.444 64 D N 0.120 120.611 120.400 0.151 0.000 2.117 64 D HA -0.053 4.587 4.640 0.000 0.000 0.197 64 D C 2.241 178.610 176.300 0.115 0.000 0.987 64 D CA 1.518 55.597 54.000 0.132 0.000 0.829 64 D CB -0.408 40.446 40.800 0.090 0.000 0.961 64 D HN 0.417 nan 8.370 nan 0.000 0.460 65 A N 0.571 123.444 122.820 0.088 0.000 1.902 65 A HA -0.114 4.206 4.320 0.000 0.000 0.217 65 A C 2.399 180.004 177.584 0.035 0.000 1.181 65 A CA 0.862 52.937 52.037 0.064 0.000 0.623 65 A CB -0.737 18.299 19.000 0.060 0.000 0.818 65 A HN 0.201 nan 8.150 nan 0.000 0.443 66 L N -0.838 120.390 121.223 0.009 0.000 2.017 66 L HA -0.180 4.160 4.340 0.000 0.000 0.208 66 L C 2.839 179.595 176.870 -0.191 0.000 1.073 66 L CA 1.857 56.618 54.840 -0.131 0.000 0.745 66 L CB -1.052 40.856 42.059 -0.252 0.000 0.894 66 L HN 0.342 nan 8.230 nan 0.000 0.432 67 T N -0.559 114.007 114.554 0.019 0.000 2.684 67 T HA -0.234 4.116 4.350 0.000 0.000 0.267 67 T C 1.681 176.420 174.700 0.065 0.000 1.036 67 T CA 1.937 64.116 62.100 0.132 0.000 1.148 67 T CB -0.408 68.673 68.868 0.355 0.000 0.863 67 T HN 0.305 nan 8.240 nan 0.000 0.436 68 N N 1.393 120.154 118.700 0.100 0.000 2.104 68 N HA -0.092 4.648 4.740 0.000 0.000 0.190 68 N C 1.850 177.464 175.510 0.173 0.000 1.024 68 N CA 1.613 54.755 53.050 0.153 0.000 0.853 68 N CB -0.459 38.111 38.487 0.139 0.000 1.008 68 N HN 0.377 nan 8.380 nan 0.000 0.424 69 A N -0.338 122.543 122.820 0.101 0.000 1.969 69 A HA -0.025 4.295 4.320 0.000 0.000 0.218 69 A C 2.362 180.042 177.584 0.160 0.000 1.169 69 A CA 1.417 53.536 52.037 0.138 0.000 0.635 69 A CB -0.625 18.433 19.000 0.096 0.000 0.810 69 A HN 0.195 nan 8.150 nan 0.000 0.445 70 V N -0.289 119.631 119.914 0.011 0.000 2.379 70 V HA -0.176 3.944 4.120 0.000 0.000 0.245 70 V C 3.027 179.059 176.094 -0.103 0.000 1.044 70 V CA 1.661 63.866 62.300 -0.158 0.000 1.036 70 V CB -1.171 30.440 31.823 -0.353 0.000 0.664 70 V HN 0.586 nan 8.190 nan 0.000 0.453 71 A N -0.302 122.459 122.820 -0.099 0.000 1.908 71 A HA -0.231 4.089 4.320 0.000 0.000 0.218 71 A C 1.626 178.954 177.584 -0.425 0.000 1.181 71 A CA 1.905 53.795 52.037 -0.245 0.000 0.627 71 A CB -0.646 18.193 19.000 -0.269 0.000 0.818 71 A HN 0.747 nan 8.150 nan 0.000 0.445 72 H N -1.707 117.373 119.070 0.018 0.000 2.524 72 H HA 0.330 4.886 4.556 0.000 0.000 0.297 72 H C 1.127 176.473 175.328 0.030 0.000 1.115 72 H CA 0.200 56.260 56.048 0.020 0.000 1.027 72 H CB 0.463 30.237 29.762 0.020 0.000 1.591 72 H HN 0.162 nan 8.280 nan 0.000 0.543 73 V N 0.274 120.232 119.914 0.073 0.000 2.546 73 V HA -0.265 3.855 4.120 0.000 0.000 0.254 73 V C 1.217 177.359 176.094 0.081 0.000 1.076 73 V CA 2.164 64.520 62.300 0.095 0.000 1.087 73 V CB 0.008 31.852 31.823 0.035 0.000 0.674 73 V HN 0.603 nan 8.190 nan 0.000 0.470 74 D N -0.714 119.725 120.400 0.065 0.000 2.349 74 D HA 0.050 4.691 4.640 0.000 0.000 0.215 74 D C 0.479 176.813 176.300 0.057 0.000 1.016 74 D CA 0.791 54.821 54.000 0.050 0.000 0.870 74 D CB 0.331 41.152 40.800 0.035 0.000 0.917 74 D HN 0.600 nan 8.370 nan 0.000 0.524 75 D N -0.239 120.211 120.400 0.084 0.000 3.060 75 D HA 0.124 4.764 4.640 0.000 0.000 0.326 75 D C 1.359 177.690 176.300 0.051 0.000 1.253 75 D CA -0.087 53.948 54.000 0.059 0.000 0.737 75 D CB 0.093 40.925 40.800 0.053 0.000 1.260 75 D HN -0.210 nan 8.370 nan 0.000 0.542 76 M N 0.004 119.631 119.600 0.046 0.000 2.080 76 M HA -0.030 4.450 4.480 0.000 0.000 0.260 76 M C -0.794 175.497 176.300 -0.016 0.000 1.068 76 M CA 1.674 56.987 55.300 0.021 0.000 1.109 76 M CB -1.305 31.295 32.600 -0.001 0.000 1.342 76 M HN 0.154 nan 8.290 nan 0.000 0.405 77 P HA -0.178 nan 4.420 nan 0.000 0.215 77 P C 0.965 178.249 177.300 -0.028 0.000 1.163 77 P CA 1.457 64.538 63.100 -0.032 0.000 0.894 77 P CB -0.259 31.425 31.700 -0.027 0.000 0.791 78 N N -1.065 117.618 118.700 -0.027 0.000 2.171 78 N HA -0.055 4.685 4.740 0.000 0.000 0.184 78 N C 1.744 177.214 175.510 -0.066 0.000 1.021 78 N CA 1.350 54.377 53.050 -0.038 0.000 0.854 78 N CB -0.674 37.793 38.487 -0.034 0.000 0.994 78 N HN 0.036 nan 8.380 nan 0.000 0.426 79 A N 1.091 123.857 122.820 -0.089 0.000 1.972 79 A HA -0.031 4.290 4.320 0.000 0.000 0.219 79 A C 2.003 179.545 177.584 -0.069 0.000 1.169 79 A CA 0.973 52.920 52.037 -0.149 0.000 0.635 79 A CB -0.373 18.528 19.000 -0.165 0.000 0.810 79 A HN 0.221 nan 8.150 nan 0.000 0.446 80 L N -1.178 120.024 121.223 -0.035 0.000 2.640 80 L HA 0.090 4.430 4.340 0.000 0.000 0.230 80 L C 2.277 179.147 176.870 -0.001 0.000 1.123 80 L CA 0.406 55.238 54.840 -0.014 0.000 0.900 80 L CB -0.052 41.990 42.059 -0.029 0.000 1.146 80 L HN 0.399 nan 8.230 nan 0.000 0.484 81 S N 1.170 116.866 115.700 -0.007 0.000 2.378 81 S HA -0.314 4.156 4.470 0.000 0.000 0.229 81 S C 2.165 176.784 174.600 0.030 0.000 1.052 81 S CA 2.043 60.247 58.200 0.007 0.000 1.084 81 S CB 0.057 63.257 63.200 0.001 0.000 0.950 81 S HN 0.551 nan 8.310 nan 0.000 0.440 82 A N 0.629 123.469 122.820 0.034 0.000 1.969 82 A HA 0.078 4.398 4.320 0.000 0.000 0.218 82 A C 2.213 179.842 177.584 0.076 0.000 1.169 82 A CA 1.148 53.216 52.037 0.051 0.000 0.635 82 A CB -0.558 18.468 19.000 0.044 0.000 0.810 82 A HN 0.571 nan 8.150 nan 0.000 0.445 83 L N 0.222 121.500 121.223 0.091 0.000 2.109 83 L HA -0.136 4.204 4.340 0.000 0.000 0.207 83 L C 2.956 179.963 176.870 0.229 0.000 1.086 83 L CA 1.582 56.527 54.840 0.176 0.000 0.760 83 L CB -0.350 41.812 42.059 0.171 0.000 0.910 83 L HN 0.612 nan 8.230 nan 0.000 0.437 84 S N -1.334 114.431 115.700 0.109 0.000 2.402 84 S HA -0.172 4.299 4.470 0.000 0.000 0.229 84 S C 1.446 176.080 174.600 0.057 0.000 1.021 84 S CA 1.054 59.300 58.200 0.077 0.000 0.974 84 S CB -0.328 62.871 63.200 -0.002 0.000 0.800 84 S HN 0.356 nan 8.310 nan 0.000 0.484 85 D N 1.707 122.135 120.400 0.046 0.000 2.084 85 D HA -0.004 4.636 4.640 0.000 0.000 0.196 85 D C 1.878 178.176 176.300 -0.004 0.000 0.985 85 D CA 0.857 54.873 54.000 0.026 0.000 0.826 85 D CB -0.587 40.280 40.800 0.112 0.000 0.978 85 D HN 0.335 nan 8.370 nan 0.000 0.456 86 L N 0.249 121.495 121.223 0.038 0.000 2.042 86 L HA -0.191 4.149 4.340 0.000 0.000 0.210 86 L C 1.979 178.787 176.870 -0.103 0.000 1.076 86 L CA 1.930 56.754 54.840 -0.028 0.000 0.749 86 L CB -0.452 41.576 42.059 -0.051 0.000 0.893 86 L HN 0.091 nan 8.230 nan 0.000 0.432 87 H N -0.987 118.106 119.070 0.039 0.000 2.326 87 H HA 0.032 4.588 4.556 0.000 0.000 0.301 87 H C 2.176 177.492 175.328 -0.021 0.000 1.081 87 H CA 1.536 57.650 56.048 0.110 0.000 1.334 87 H CB -0.334 29.590 29.762 0.270 0.000 1.385 87 H HN 0.486 nan 8.280 nan 0.000 0.504 88 A N 0.086 122.881 122.820 -0.041 0.000 1.898 88 A HA -0.172 4.148 4.320 0.000 0.000 0.216 88 A C 1.497 178.760 177.584 -0.535 0.000 1.181 88 A CA 1.851 53.613 52.037 -0.458 0.000 0.620 88 A CB -0.473 18.204 19.000 -0.537 0.000 0.819 88 A HN 0.582 nan 8.150 nan 0.000 0.442 89 H N -2.700 116.319 119.070 -0.085 0.000 2.639 89 H HA 0.225 4.781 4.556 0.000 0.000 0.267 89 H C 1.945 177.220 175.328 -0.087 0.000 0.958 89 H CA 0.564 56.560 56.048 -0.086 0.000 1.221 89 H CB 0.587 30.322 29.762 -0.045 0.000 1.446 89 H HN 0.197 nan 8.280 nan 0.000 0.512 90 K N 0.637 121.030 120.400 -0.012 0.000 2.344 90 K HA 0.147 4.467 4.320 0.000 0.000 0.229 90 K C 1.883 178.434 176.600 -0.082 0.000 1.112 90 K CA 0.171 56.433 56.287 -0.042 0.000 0.850 90 K CB 0.030 32.502 32.500 -0.047 0.000 1.311 90 K HN 0.110 nan 8.250 nan 0.000 0.448 91 L N 0.898 122.049 121.223 -0.120 0.000 2.012 91 L HA -0.054 4.286 4.340 0.000 0.000 0.210 91 L C 0.596 177.432 176.870 -0.056 0.000 1.073 91 L CA 0.996 55.767 54.840 -0.115 0.000 0.748 91 L CB -0.518 41.417 42.059 -0.207 0.000 0.891 91 L HN 0.327 nan 8.230 nan 0.000 0.431 92 R N -0.401 120.049 120.500 -0.083 0.000 3.333 92 R HA -0.134 4.206 4.340 0.000 0.000 0.256 92 R C -0.666 175.665 176.300 0.051 0.000 1.010 92 R CA -0.166 55.850 56.100 -0.139 0.000 0.680 92 R CB -1.977 28.240 30.300 -0.138 0.000 1.102 92 R HN 0.114 nan 8.270 nan 0.000 0.440 93 V N 1.242 121.221 119.914 0.108 0.000 2.521 93 V HA -0.019 4.101 4.120 0.000 0.000 0.286 93 V C 1.243 177.467 176.094 0.216 0.000 1.034 93 V CA -0.038 62.188 62.300 -0.124 0.000 1.045 93 V CB 1.103 32.715 31.823 -0.351 0.000 0.974 93 V HN 0.241 nan 8.190 nan 0.000 0.480 94 D N 6.572 127.096 120.400 0.207 0.000 2.493 94 D HA 0.017 4.657 4.640 0.000 0.000 0.240 94 D C -1.544 174.897 176.300 0.235 0.000 1.142 94 D CA -1.102 53.059 54.000 0.268 0.000 0.872 94 D CB 1.787 42.728 40.800 0.235 0.000 1.173 94 D HN 0.275 nan 8.370 nan 0.000 0.467 95 P HA -0.195 nan 4.420 nan 0.000 0.218 95 P C 1.539 178.943 177.300 0.172 0.000 1.146 95 P CA 1.039 64.242 63.100 0.172 0.000 0.820 95 P CB 0.080 31.748 31.700 -0.054 0.000 0.778 96 V N -2.274 117.697 119.914 0.096 0.000 2.469 96 V HA -0.268 3.853 4.120 0.000 0.000 0.251 96 V C 1.844 177.945 176.094 0.012 0.000 1.064 96 V CA 2.012 64.337 62.300 0.041 0.000 1.066 96 V CB -1.499 30.337 31.823 0.022 0.000 0.667 96 V HN 0.104 nan 8.190 nan 0.000 0.461 97 N N 0.535 119.230 118.700 -0.009 0.000 2.205 97 N HA -0.157 4.584 4.740 0.000 0.000 0.186 97 N C 1.666 177.050 175.510 -0.210 0.000 1.015 97 N CA 2.121 55.089 53.050 -0.137 0.000 0.862 97 N CB -0.493 37.852 38.487 -0.236 0.000 0.986 97 N HN 0.617 nan 8.380 nan 0.000 0.429 98 F N 2.046 121.929 119.950 -0.112 0.000 2.161 98 F HA -0.172 4.355 4.527 0.000 0.000 0.300 98 F C 2.491 178.230 175.800 -0.102 0.000 1.089 98 F CA 1.194 59.122 58.000 -0.120 0.000 1.282 98 F CB -0.321 38.581 39.000 -0.163 0.000 1.010 98 F HN 0.151 nan 8.300 nan 0.000 0.485 99 K N 0.807 121.239 120.400 0.053 0.000 2.148 99 K HA -0.112 4.208 4.320 0.000 0.000 0.204 99 K C 1.802 178.360 176.600 -0.071 0.000 1.050 99 K CA 1.467 57.749 56.287 -0.009 0.000 0.942 99 K CB -0.632 31.850 32.500 -0.030 0.000 0.724 99 K HN 0.316 nan 8.250 nan 0.000 0.446 100 L N 0.627 121.747 121.223 -0.171 0.000 2.056 100 L HA -0.124 4.216 4.340 0.000 0.000 0.207 100 L C 2.596 179.428 176.870 -0.063 0.000 1.078 100 L CA 0.539 55.193 54.840 -0.310 0.000 0.749 100 L CB -0.555 41.216 42.059 -0.479 0.000 0.901 100 L HN 0.194 nan 8.230 nan 0.000 0.433 101 L N -0.468 120.725 121.223 -0.050 0.000 2.072 101 L HA -0.102 4.238 4.340 0.000 0.000 0.205 101 L C 2.592 179.484 176.870 0.036 0.000 1.079 101 L CA 1.633 56.464 54.840 -0.015 0.000 0.752 101 L CB -0.471 41.546 42.059 -0.071 0.000 0.906 101 L HN 0.063 nan 8.230 nan 0.000 0.436 102 S N -1.138 114.592 115.700 0.051 0.000 2.370 102 S HA -0.289 4.181 4.470 0.000 0.000 0.226 102 S C 1.939 176.616 174.600 0.128 0.000 1.033 102 S CA 1.536 59.786 58.200 0.084 0.000 1.011 102 S CB -0.709 62.536 63.200 0.075 0.000 0.852 102 S HN 0.755 nan 8.310 nan 0.000 0.457 103 H N 0.771 119.873 119.070 0.055 0.000 2.321 103 H HA -0.067 4.489 4.556 0.000 0.000 0.300 103 H C 2.076 177.468 175.328 0.105 0.000 1.087 103 H CA 1.787 57.891 56.048 0.094 0.000 1.319 103 H CB -0.799 29.019 29.762 0.093 0.000 1.379 103 H HN 0.375 nan 8.280 nan 0.000 0.501 104 C N 0.079 119.376 119.300 -0.004 0.000 2.432 104 C HA -0.010 4.450 4.460 0.000 0.000 0.280 104 C C 2.928 177.875 174.990 -0.072 0.000 1.353 104 C CA 0.652 59.626 59.018 -0.074 0.000 1.766 104 C CB -1.144 26.623 27.740 0.045 0.000 1.924 104 C HN 0.541 nan 8.230 nan 0.000 0.509 105 L N -0.013 121.208 121.223 -0.003 0.000 2.072 105 L HA -0.087 4.253 4.340 0.000 0.000 0.205 105 L C 2.533 179.410 176.870 0.011 0.000 1.079 105 L CA 1.232 56.101 54.840 0.049 0.000 0.752 105 L CB -0.442 41.696 42.059 0.131 0.000 0.906 105 L HN 0.339 nan 8.230 nan 0.000 0.436 106 L N -1.145 120.082 121.223 0.006 0.000 2.083 106 L HA -0.203 4.137 4.340 0.000 0.000 0.209 106 L C 2.519 179.213 176.870 -0.294 0.000 1.083 106 L CA 0.843 55.669 54.840 -0.023 0.000 0.752 106 L CB -0.573 41.561 42.059 0.126 0.000 0.899 106 L HN 0.092 nan 8.230 nan 0.000 0.433 107 V N -0.380 119.353 119.914 -0.302 0.000 2.295 107 V HA -0.291 3.829 4.120 0.000 0.000 0.246 107 V C 2.579 178.478 176.094 -0.325 0.000 1.049 107 V CA 2.387 64.480 62.300 -0.345 0.000 1.024 107 V CB -0.747 30.878 31.823 -0.329 0.000 0.648 107 V HN 0.485 nan 8.190 nan 0.000 0.447 108 T N 0.372 114.785 114.554 -0.236 0.000 2.684 108 T HA -0.177 4.173 4.350 0.000 0.000 0.267 108 T C 1.871 176.395 174.700 -0.294 0.000 1.036 108 T CA 1.488 63.465 62.100 -0.204 0.000 1.148 108 T CB -0.333 68.466 68.868 -0.116 0.000 0.863 108 T HN 0.139 nan 8.240 nan 0.000 0.436 109 L N 1.177 122.218 121.223 -0.303 0.000 2.017 109 L HA 0.055 4.395 4.340 0.000 0.000 0.208 109 L C 2.852 179.408 176.870 -0.522 0.000 1.073 109 L CA 1.670 56.332 54.840 -0.296 0.000 0.745 109 L CB -1.565 40.456 42.059 -0.063 0.000 0.894 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N -0.661 121.589 122.820 -0.949 0.000 1.883 110 A HA -0.180 4.140 4.320 0.000 0.000 0.217 110 A C 2.374 179.651 177.584 -0.513 0.000 1.186 110 A CA 1.948 53.328 52.037 -1.094 0.000 0.624 110 A CB -0.932 17.358 19.000 -1.184 0.000 0.822 110 A HN 0.399 nan 8.150 nan 0.000 0.444 111 A N -2.359 120.193 122.820 -0.448 0.000 2.168 111 A HA -0.066 4.254 4.320 0.000 0.000 0.215 111 A C 1.783 179.045 177.584 -0.537 0.000 1.152 111 A CA 1.318 53.100 52.037 -0.425 0.000 0.716 111 A CB -0.558 18.183 19.000 -0.431 0.000 0.794 111 A HN 0.691 nan 8.150 nan 0.000 0.465 112 H N -1.857 116.999 119.070 -0.357 0.000 3.046 112 H HA 0.348 4.904 4.556 0.000 0.000 0.262 112 H C -0.280 174.936 175.328 -0.187 0.000 1.044 112 H CA 0.222 56.077 56.048 -0.322 0.000 1.209 112 H CB 0.624 30.012 29.762 -0.623 0.000 1.507 112 H HN 0.301 nan 8.280 nan 0.000 0.507 113 L N 2.643 123.826 121.223 -0.066 0.000 2.625 113 L HA 0.207 4.547 4.340 0.000 0.000 0.255 113 L C -1.837 175.053 176.870 0.033 0.000 1.493 113 L CA -1.235 53.613 54.840 0.013 0.000 0.796 113 L CB 1.612 43.711 42.059 0.066 0.000 1.064 113 L HN -0.085 nan 8.230 nan 0.000 0.516 114 P HA -0.223 nan 4.420 nan 0.000 0.215 114 P C 1.505 178.845 177.300 0.066 0.000 1.157 114 P CA 1.728 64.841 63.100 0.022 0.000 0.868 114 P CB 0.490 32.181 31.700 -0.015 0.000 0.788 115 A N -0.020 122.831 122.820 0.051 0.000 1.930 115 A HA -0.181 4.139 4.320 0.000 0.000 0.217 115 A C 2.129 179.756 177.584 0.072 0.000 1.175 115 A CA 1.800 53.868 52.037 0.052 0.000 0.627 115 A CB -1.145 17.877 19.000 0.036 0.000 0.815 115 A HN 0.143 nan 8.150 nan 0.000 0.443 116 E N -1.469 118.787 120.200 0.094 0.000 2.230 116 E HA 0.069 4.419 4.350 0.000 0.000 0.192 116 E C 0.300 176.997 176.600 0.160 0.000 0.987 116 E CA 0.138 56.605 56.400 0.110 0.000 0.841 116 E CB -0.121 29.647 29.700 0.112 0.000 0.783 116 E HN 0.527 nan 8.360 nan 0.000 0.481 117 F N 2.583 122.541 119.950 0.013 0.000 2.659 117 F HA 0.083 4.610 4.527 0.000 0.000 0.360 117 F C 0.406 176.225 175.800 0.032 0.000 1.218 117 F CA -0.342 57.666 58.000 0.012 0.000 1.317 117 F CB -0.606 38.374 39.000 -0.032 0.000 1.697 117 F HN -0.180 nan 8.300 nan 0.000 0.637 118 T N 0.485 115.004 114.554 -0.057 0.000 2.816 118 T HA 0.284 4.634 4.350 0.000 0.000 0.282 118 T C -1.580 173.024 174.700 -0.160 0.000 0.993 118 T CA -1.633 60.428 62.100 -0.064 0.000 0.994 118 T CB 1.272 70.126 68.868 -0.023 0.000 1.025 118 T HN 0.072 nan 8.240 nan 0.000 0.529 119 P HA -0.046 nan 4.420 nan 0.000 0.215 119 P C 1.705 178.940 177.300 -0.108 0.000 1.157 119 P CA 1.653 64.705 63.100 -0.079 0.000 0.868 119 P CB -0.357 31.318 31.700 -0.042 0.000 0.788 120 A N -0.856 121.915 122.820 -0.081 0.000 1.933 120 A HA -0.141 4.179 4.320 0.000 0.000 0.218 120 A C 2.307 179.850 177.584 -0.069 0.000 1.175 120 A CA 1.728 53.726 52.037 -0.066 0.000 0.628 120 A CB -1.611 17.364 19.000 -0.042 0.000 0.814 120 A HN 0.054 nan 8.150 nan 0.000 0.444 121 V N -0.908 118.949 119.914 -0.094 0.000 2.488 121 V HA -0.214 3.906 4.120 0.000 0.000 0.246 121 V C 2.329 178.354 176.094 -0.115 0.000 1.046 121 V CA 1.943 64.194 62.300 -0.081 0.000 1.053 121 V CB -0.972 30.814 31.823 -0.061 0.000 0.679 121 V HN 0.852 nan 8.190 nan 0.000 0.458 122 H N 0.565 119.350 119.070 -0.476 0.000 2.290 122 H HA -0.222 4.334 4.556 0.000 0.000 0.298 122 H C 2.270 177.491 175.328 -0.178 0.000 1.087 122 H CA 1.624 57.312 56.048 -0.600 0.000 1.291 122 H CB 0.079 29.375 29.762 -0.778 0.000 1.369 122 H HN 0.406 nan 8.280 nan 0.000 0.492 123 A N 0.064 122.836 122.820 -0.080 0.000 1.908 123 A HA -0.188 4.132 4.320 0.000 0.000 0.218 123 A C 2.601 180.188 177.584 0.005 0.000 1.181 123 A CA 1.891 53.877 52.037 -0.085 0.000 0.627 123 A CB -0.793 18.142 19.000 -0.110 0.000 0.818 123 A HN 0.504 nan 8.150 nan 0.000 0.445 124 S N -0.332 115.379 115.700 0.018 0.000 2.355 124 S HA -0.051 4.419 4.470 0.000 0.000 0.222 124 S C 1.850 176.526 174.600 0.126 0.000 1.031 124 S CA 1.330 59.560 58.200 0.051 0.000 0.993 124 S CB -0.417 62.796 63.200 0.022 0.000 0.859 124 S HN 0.510 nan 8.310 nan 0.000 0.453 125 L N 1.076 122.392 121.223 0.154 0.000 2.046 125 L HA -0.168 4.172 4.340 0.000 0.000 0.208 125 L C 2.389 179.421 176.870 0.270 0.000 1.077 125 L CA 1.496 56.492 54.840 0.261 0.000 0.747 125 L CB -0.630 41.604 42.059 0.292 0.000 0.896 125 L HN 0.277 nan 8.230 nan 0.000 0.432 126 D N 0.283 120.818 120.400 0.224 0.000 2.104 126 D HA -0.212 4.428 4.640 0.000 0.000 0.194 126 D C 2.155 178.521 176.300 0.111 0.000 0.994 126 D CA 1.489 55.596 54.000 0.178 0.000 0.830 126 D CB 0.139 41.023 40.800 0.140 0.000 0.959 126 D HN 0.130 nan 8.370 nan 0.000 0.452 127 K N -0.887 119.572 120.400 0.100 0.000 2.097 127 K HA -0.117 4.203 4.320 0.000 0.000 0.206 127 K C 2.089 178.739 176.600 0.083 0.000 1.049 127 K CA 0.809 57.136 56.287 0.067 0.000 0.933 127 K CB -0.306 32.230 32.500 0.059 0.000 0.717 127 K HN 0.232 nan 8.250 nan 0.000 0.442 128 F N 1.966 121.914 119.950 -0.003 0.000 2.113 128 F HA -0.120 4.407 4.527 0.000 0.000 0.297 128 F C 1.703 177.480 175.800 -0.038 0.000 1.103 128 F CA 1.245 59.228 58.000 -0.027 0.000 1.248 128 F CB -0.251 38.732 39.000 -0.029 0.000 0.999 128 F HN -0.148 nan 8.300 nan 0.000 0.475 129 L N 0.177 121.259 121.223 -0.236 0.000 2.083 129 L HA -0.153 4.187 4.340 0.000 0.000 0.209 129 L C 2.823 179.567 176.870 -0.210 0.000 1.083 129 L CA 1.095 55.772 54.840 -0.272 0.000 0.752 129 L CB -1.322 40.714 42.059 -0.039 0.000 0.899 129 L HN 0.278 nan 8.230 nan 0.000 0.433 130 A N -0.371 122.376 122.820 -0.123 0.000 1.933 130 A HA -0.166 4.154 4.320 0.000 0.000 0.218 130 A C 2.498 179.977 177.584 -0.175 0.000 1.175 130 A CA 2.043 54.013 52.037 -0.113 0.000 0.628 130 A CB -0.451 18.514 19.000 -0.060 0.000 0.814 130 A HN 0.408 nan 8.150 nan 0.000 0.444 131 S N -0.352 115.228 115.700 -0.201 0.000 2.371 131 S HA -0.081 4.389 4.470 0.000 0.000 0.224 131 S C 1.845 176.274 174.600 -0.284 0.000 1.029 131 S CA 1.211 59.288 58.200 -0.205 0.000 0.978 131 S CB -0.467 62.648 63.200 -0.142 0.000 0.833 131 S HN 0.333 nan 8.310 nan 0.000 0.466 132 V N 2.161 121.822 119.914 -0.423 0.000 2.392 132 V HA -0.174 3.946 4.120 0.000 0.000 0.249 132 V C 2.446 178.334 176.094 -0.343 0.000 1.059 132 V CA 1.881 63.940 62.300 -0.403 0.000 1.051 132 V CB -1.024 30.486 31.823 -0.522 0.000 0.658 132 V HN 0.424 nan 8.190 nan 0.000 0.455 133 S N -0.219 115.283 115.700 -0.330 0.000 2.368 133 S HA -0.209 4.261 4.470 0.000 0.000 0.225 133 S C 2.105 176.373 174.600 -0.553 0.000 1.030 133 S CA 1.980 59.912 58.200 -0.447 0.000 0.999 133 S CB -0.459 62.579 63.200 -0.269 0.000 0.844 133 S HN 0.690 nan 8.310 nan 0.000 0.459 134 T N 2.073 116.406 114.554 -0.369 0.000 2.788 134 T HA -0.060 4.290 4.350 0.000 0.000 0.268 134 T C 1.920 176.431 174.700 -0.316 0.000 1.044 134 T CA 1.171 63.079 62.100 -0.321 0.000 1.139 134 T CB -0.396 68.345 68.868 -0.211 0.000 0.867 134 T HN 0.186 nan 8.240 nan 0.000 0.454 135 V N 1.554 121.299 119.914 -0.281 0.000 2.295 135 V HA -0.094 4.026 4.120 0.000 0.000 0.246 135 V C 2.483 178.422 176.094 -0.258 0.000 1.049 135 V CA 1.396 63.563 62.300 -0.222 0.000 1.024 135 V CB -0.645 31.077 31.823 -0.170 0.000 0.648 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 L N 0.679 121.680 121.223 -0.370 0.000 2.191 136 L HA -0.119 4.221 4.340 0.000 0.000 0.212 136 L C 2.192 178.784 176.870 -0.463 0.000 1.103 136 L CA 2.002 56.600 54.840 -0.403 0.000 0.769 136 L CB -0.756 40.976 42.059 -0.544 0.000 0.908 136 L HN 0.620 nan 8.230 nan 0.000 0.438 137 T N -5.571 108.577 114.554 -0.677 0.000 3.129 137 T HA 0.056 4.406 4.350 0.000 0.000 0.267 137 T C 1.639 176.054 174.700 -0.475 0.000 1.018 137 T CA 0.344 61.886 62.100 -0.930 0.000 0.903 137 T CB 0.218 68.310 68.868 -1.292 0.000 1.067 137 T HN 0.280 nan 8.240 nan 0.000 0.549 138 S N 2.189 117.730 115.700 -0.267 0.000 2.419 138 S HA -0.032 4.439 4.470 0.000 0.000 0.233 138 S C 1.489 176.067 174.600 -0.036 0.000 1.016 138 S CA 0.410 58.526 58.200 -0.141 0.000 0.974 138 S CB -0.485 62.646 63.200 -0.115 0.000 0.786 138 S HN 0.598 nan 8.310 nan 0.000 0.492 139 K N -0.398 120.017 120.400 0.026 0.000 2.498 139 K HA 0.259 4.579 4.320 0.000 0.000 0.207 139 K C 0.301 176.980 176.600 0.131 0.000 1.033 139 K CA -0.292 56.032 56.287 0.062 0.000 1.138 139 K CB 0.017 32.515 32.500 -0.003 0.000 0.860 139 K HN 0.223 nan 8.250 nan 0.000 0.490 140 Y N 2.063 122.312 120.300 -0.085 0.000 2.224 140 Y HA -0.186 4.364 4.550 0.000 0.000 0.289 140 Y C 1.098 176.998 175.900 -0.000 0.000 1.146 140 Y CA 0.966 59.035 58.100 -0.052 0.000 1.182 140 Y CB 0.063 38.496 38.460 -0.046 0.000 0.983 140 Y HN 0.173 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.592 120.500 0.154 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535