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 1j3y_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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.289 124.527 121.223 0.025 0.000 2.315 2 L HA 0.442 4.782 4.340 0.000 0.000 0.283 2 L C 0.973 177.858 176.870 0.025 0.000 1.089 2 L CA 0.124 54.988 54.840 0.040 0.000 0.833 2 L CB 1.370 43.472 42.059 0.073 0.000 1.170 2 L HN 0.945 nan 8.230 nan 0.000 0.442 3 S N 3.357 119.068 115.700 0.018 0.000 2.600 3 S HA 0.262 4.732 4.470 0.000 0.000 0.265 3 S C -1.772 172.833 174.600 0.008 0.000 1.325 3 S CA -1.138 57.067 58.200 0.010 0.000 1.002 3 S CB 1.034 64.237 63.200 0.004 0.000 0.921 3 S HN 0.390 nan 8.310 nan 0.000 0.554 4 P HA -0.091 nan 4.420 nan 0.000 0.216 4 P C 1.522 178.820 177.300 -0.002 0.000 1.150 4 P CA 1.987 65.087 63.100 0.000 0.000 0.843 4 P CB -0.255 31.445 31.700 -0.001 0.000 0.787 5 A N -0.316 122.502 122.820 -0.002 0.000 1.930 5 A HA -0.207 4.113 4.320 0.000 0.000 0.217 5 A C 2.023 179.605 177.584 -0.004 0.000 1.175 5 A CA 1.884 53.919 52.037 -0.004 0.000 0.627 5 A CB -1.303 17.694 19.000 -0.005 0.000 0.815 5 A HN 0.091 nan 8.150 nan 0.000 0.443 6 D N -0.007 120.394 120.400 0.002 0.000 2.104 6 D HA -0.138 4.502 4.640 0.000 0.000 0.194 6 D C 1.916 178.211 176.300 -0.009 0.000 0.994 6 D CA 1.471 55.476 54.000 0.008 0.000 0.830 6 D CB -0.262 40.555 40.800 0.029 0.000 0.959 6 D HN 0.493 nan 8.370 nan 0.000 0.452 7 K N 0.105 120.499 120.400 -0.010 0.000 2.057 7 K HA -0.071 4.249 4.320 0.000 0.000 0.207 7 K C 2.217 178.790 176.600 -0.044 0.000 1.049 7 K CA 1.174 57.441 56.287 -0.033 0.000 0.931 7 K CB -0.189 32.302 32.500 -0.016 0.000 0.714 7 K HN 0.046 nan 8.250 nan 0.000 0.440 8 T N 1.627 116.166 114.554 -0.024 0.000 2.635 8 T HA -0.146 4.204 4.350 0.000 0.000 0.267 8 T C 1.586 176.276 174.700 -0.017 0.000 1.040 8 T CA 1.599 63.688 62.100 -0.019 0.000 1.156 8 T CB -0.317 68.545 68.868 -0.010 0.000 0.863 8 T HN 0.209 nan 8.240 nan 0.000 0.430 9 N N 0.741 119.432 118.700 -0.015 0.000 2.120 9 N HA -0.053 4.687 4.740 0.000 0.000 0.188 9 N C 1.979 177.484 175.510 -0.010 0.000 1.024 9 N CA 0.712 53.758 53.050 -0.005 0.000 0.852 9 N CB -0.762 37.723 38.487 -0.003 0.000 1.003 9 N HN 0.206 nan 8.380 nan 0.000 0.424 10 V N 1.548 121.425 119.914 -0.062 0.000 2.307 10 V HA -0.176 3.944 4.120 0.000 0.000 0.245 10 V C 2.210 178.247 176.094 -0.096 0.000 1.045 10 V CA 1.463 63.673 62.300 -0.151 0.000 1.024 10 V CB -0.315 31.267 31.823 -0.401 0.000 0.651 10 V HN 0.291 nan 8.190 nan 0.000 0.449 11 K N -0.003 120.347 120.400 -0.082 0.000 2.057 11 K HA -0.118 4.202 4.320 0.000 0.000 0.207 11 K C 2.276 178.900 176.600 0.040 0.000 1.049 11 K CA 1.450 57.722 56.287 -0.025 0.000 0.931 11 K CB -0.357 32.121 32.500 -0.036 0.000 0.714 11 K HN 0.479 nan 8.250 nan 0.000 0.440 12 A N 1.387 124.224 122.820 0.029 0.000 1.873 12 A HA -0.067 4.253 4.320 0.000 0.000 0.215 12 A C 2.358 179.984 177.584 0.071 0.000 1.186 12 A CA 1.698 53.760 52.037 0.041 0.000 0.616 12 A CB -0.652 18.365 19.000 0.028 0.000 0.823 12 A HN 0.319 nan 8.150 nan 0.000 0.442 13 A N -1.543 121.336 122.820 0.097 0.000 1.877 13 A HA -0.196 4.124 4.320 0.000 0.000 0.216 13 A C 2.163 179.855 177.584 0.179 0.000 1.186 13 A CA 1.333 53.456 52.037 0.144 0.000 0.620 13 A CB -0.909 18.200 19.000 0.182 0.000 0.822 13 A HN 0.810 nan 8.150 nan 0.000 0.443 14 W N 0.539 121.829 121.300 -0.016 0.000 2.402 14 W HA -0.112 4.548 4.660 0.000 0.000 0.286 14 W C 2.206 178.719 176.519 -0.011 0.000 1.221 14 W CA 1.191 58.528 57.345 -0.014 0.000 1.257 14 W CB -0.313 29.104 29.460 -0.072 0.000 1.120 14 W HN 0.438 nan 8.180 nan 0.000 0.551 15 G N 0.912 109.777 108.800 0.108 0.000 2.440 15 G HA2 -0.377 3.583 3.960 0.000 0.000 0.218 15 G HA3 -0.377 3.583 3.960 0.000 0.000 0.218 15 G C 1.406 176.283 174.900 -0.039 0.000 1.154 15 G CA 1.570 46.683 45.100 0.022 0.000 0.767 15 G HN 0.155 nan 8.290 nan 0.000 0.552 16 K N 0.410 120.801 120.400 -0.016 0.000 2.057 16 K HA 0.025 4.345 4.320 0.000 0.000 0.206 16 K C 2.496 179.064 176.600 -0.052 0.000 1.050 16 K CA 1.206 57.485 56.287 -0.013 0.000 0.935 16 K CB -0.708 31.813 32.500 0.035 0.000 0.715 16 K HN 0.160 nan 8.250 nan 0.000 0.439 17 V N 0.418 120.244 119.914 -0.146 0.000 2.282 17 V HA -0.178 3.942 4.120 0.000 0.000 0.249 17 V C 1.837 177.712 176.094 -0.364 0.000 1.057 17 V CA 1.786 63.919 62.300 -0.279 0.000 1.032 17 V CB -1.550 29.860 31.823 -0.689 0.000 0.645 17 V HN 0.729 nan 8.190 nan 0.000 0.447 18 G N 0.131 108.705 108.800 -0.376 0.000 2.672 18 G HA2 -0.363 3.597 3.960 0.000 0.000 0.324 18 G HA3 -0.363 3.597 3.960 0.000 0.000 0.324 18 G C 1.083 175.752 174.900 -0.384 0.000 1.286 18 G CA 0.858 45.770 45.100 -0.313 0.000 1.004 18 G HN 1.255 nan 8.290 nan 0.000 0.548 19 A N -1.053 121.517 122.820 -0.417 0.000 2.209 19 A HA 0.164 4.484 4.320 0.000 0.000 0.212 19 A C 1.764 179.052 177.584 -0.493 0.000 1.158 19 A CA 1.836 53.634 52.037 -0.398 0.000 0.742 19 A CB -0.505 18.288 19.000 -0.345 0.000 0.790 19 A HN 0.698 nan 8.150 nan 0.000 0.472 20 H N -0.507 118.266 119.070 -0.494 0.000 2.555 20 H HA 0.167 4.723 4.556 0.000 0.000 0.269 20 H C 2.321 177.075 175.328 -0.957 0.000 0.988 20 H CA 0.624 56.188 56.048 -0.805 0.000 1.178 20 H CB -0.382 28.654 29.762 -1.209 0.000 1.373 20 H HN 0.552 nan 8.280 nan 0.000 0.588 21 A N 1.054 123.526 122.820 -0.581 0.000 1.884 21 A HA -0.201 4.119 4.320 0.000 0.000 0.219 21 A C 2.855 180.335 177.584 -0.173 0.000 1.197 21 A CA 1.964 53.754 52.037 -0.411 0.000 0.637 21 A CB -1.296 17.566 19.000 -0.230 0.000 0.827 21 A HN 0.464 nan 8.150 nan 0.000 0.450 22 G N -0.557 108.168 108.800 -0.125 0.000 2.476 22 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 22 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 22 G C 1.512 176.392 174.900 -0.034 0.000 1.164 22 G CA 1.344 46.418 45.100 -0.044 0.000 0.768 22 G HN 0.761 nan 8.290 nan 0.000 0.560 23 E N -0.685 119.459 120.200 -0.093 0.000 2.077 23 E HA -0.186 4.164 4.350 0.000 0.000 0.193 23 E C 2.196 178.855 176.600 0.098 0.000 0.989 23 E CA 0.954 57.340 56.400 -0.024 0.000 0.800 23 E CB -0.283 29.383 29.700 -0.057 0.000 0.746 23 E HN 0.482 nan 8.360 nan 0.000 0.452 24 Y N 0.461 120.687 120.300 -0.124 0.000 2.242 24 Y HA 0.030 4.580 4.550 0.000 0.000 0.291 24 Y C 2.555 178.438 175.900 -0.028 0.000 1.137 24 Y CA 0.919 58.943 58.100 -0.126 0.000 1.181 24 Y CB -1.296 37.045 38.460 -0.198 0.000 0.989 24 Y HN 0.199 nan 8.280 nan 0.000 0.527 25 G N -0.155 108.741 108.800 0.160 0.000 2.446 25 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 25 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 25 G C 1.977 176.913 174.900 0.059 0.000 1.168 25 G CA 1.348 46.518 45.100 0.117 0.000 0.771 25 G HN 0.453 nan 8.290 nan 0.000 0.551 26 A N 0.523 123.376 122.820 0.055 0.000 1.930 26 A HA 0.004 4.324 4.320 0.000 0.000 0.217 26 A C 2.156 179.743 177.584 0.006 0.000 1.175 26 A CA 1.979 54.036 52.037 0.033 0.000 0.627 26 A CB -0.431 18.591 19.000 0.038 0.000 0.815 26 A HN 0.500 nan 8.150 nan 0.000 0.443 27 E N -0.049 120.171 120.200 0.033 0.000 2.077 27 E HA -0.123 4.227 4.350 0.000 0.000 0.193 27 E C 2.079 178.660 176.600 -0.031 0.000 0.989 27 E CA 1.023 57.433 56.400 0.015 0.000 0.800 27 E CB -0.241 29.496 29.700 0.062 0.000 0.746 27 E HN 0.532 nan 8.360 nan 0.000 0.452 28 A N 0.971 123.778 122.820 -0.022 0.000 1.930 28 A HA -0.108 4.212 4.320 0.000 0.000 0.217 28 A C 2.179 179.674 177.584 -0.149 0.000 1.175 28 A CA 0.910 52.914 52.037 -0.054 0.000 0.627 28 A CB -0.544 18.454 19.000 -0.002 0.000 0.815 28 A HN 0.290 nan 8.150 nan 0.000 0.443 29 L N -0.701 120.396 121.223 -0.211 0.000 2.017 29 L HA -0.234 4.106 4.340 0.000 0.000 0.208 29 L C 2.609 179.094 176.870 -0.642 0.000 1.073 29 L CA 1.856 56.378 54.840 -0.530 0.000 0.745 29 L CB -0.744 41.048 42.059 -0.444 0.000 0.894 29 L HN 0.457 nan 8.230 nan 0.000 0.432 30 E N -0.036 120.016 120.200 -0.246 0.000 2.058 30 E HA -0.238 4.112 4.350 0.000 0.000 0.194 30 E C 2.364 178.925 176.600 -0.065 0.000 0.997 30 E CA 1.214 57.576 56.400 -0.064 0.000 0.801 30 E CB -0.086 29.603 29.700 -0.018 0.000 0.746 30 E HN 0.371 nan 8.360 nan 0.000 0.450 31 R N 0.222 120.668 120.500 -0.091 0.000 2.091 31 R HA -0.126 4.214 4.340 0.000 0.000 0.238 31 R C 2.456 178.730 176.300 -0.044 0.000 1.136 31 R CA 1.475 57.537 56.100 -0.063 0.000 0.959 31 R CB -0.298 29.962 30.300 -0.066 0.000 0.856 31 R HN 0.253 nan 8.270 nan 0.000 0.437 32 M N -0.009 119.541 119.600 -0.083 0.000 2.086 32 M HA -0.182 4.298 4.480 0.000 0.000 0.261 32 M C 1.431 177.797 176.300 0.111 0.000 1.067 32 M CA 1.805 57.127 55.300 0.036 0.000 1.116 32 M CB -0.044 32.487 32.600 -0.115 0.000 1.348 32 M HN 0.031 nan 8.290 nan 0.000 0.407 33 F N 0.574 120.553 119.950 0.049 0.000 2.171 33 F HA -0.142 4.385 4.527 0.000 0.000 0.300 33 F C 2.112 177.925 175.800 0.021 0.000 1.090 33 F CA 1.108 59.127 58.000 0.031 0.000 1.293 33 F CB -1.123 37.862 39.000 -0.025 0.000 1.013 33 F HN 0.164 nan 8.300 nan 0.000 0.486 34 L N -1.396 119.928 121.223 0.168 0.000 2.068 34 L HA -0.140 4.200 4.340 0.000 0.000 0.204 34 L C 2.416 179.261 176.870 -0.041 0.000 1.076 34 L CA 1.149 56.025 54.840 0.060 0.000 0.753 34 L CB -0.678 41.398 42.059 0.027 0.000 0.910 34 L HN -0.019 nan 8.230 nan 0.000 0.439 35 S N -0.838 114.769 115.700 -0.155 0.000 2.414 35 S HA 0.033 4.503 4.470 0.000 0.000 0.227 35 S C 0.291 174.487 174.600 -0.673 0.000 1.022 35 S CA 0.799 58.711 58.200 -0.480 0.000 0.958 35 S CB 0.048 62.806 63.200 -0.736 0.000 0.797 35 S HN 0.175 nan 8.310 nan 0.000 0.493 36 F N 1.034 121.040 119.950 0.093 0.000 2.531 36 F HA 0.387 4.914 4.527 0.000 0.000 0.333 36 F C -2.218 173.662 175.800 0.133 0.000 1.292 36 F CA -2.547 55.513 58.000 0.100 0.000 1.184 36 F CB 1.055 40.112 39.000 0.097 0.000 1.426 36 F HN -0.038 nan 8.300 nan 0.000 0.559 37 P HA -0.144 nan 4.420 nan 0.000 0.225 37 P C 1.678 179.088 177.300 0.184 0.000 1.148 37 P CA 1.421 64.628 63.100 0.178 0.000 0.779 37 P CB -0.256 31.504 31.700 0.100 0.000 0.780 38 T N -2.965 111.708 114.554 0.198 0.000 2.929 38 T HA -0.155 4.195 4.350 0.000 0.000 0.271 38 T C 1.706 176.542 174.700 0.226 0.000 1.085 38 T CA 1.946 64.144 62.100 0.164 0.000 1.125 38 T CB -1.824 67.135 68.868 0.152 0.000 0.874 38 T HN 0.265 nan 8.240 nan 0.000 0.494 39 T N 0.155 114.910 114.554 0.334 0.000 2.962 39 T HA 0.016 4.366 4.350 0.000 0.000 0.270 39 T C 1.775 176.794 174.700 0.532 0.000 1.088 39 T CA 0.732 63.120 62.100 0.480 0.000 1.127 39 T CB -0.488 68.653 68.868 0.455 0.000 0.883 39 T HN 0.462 nan 8.240 nan 0.000 0.493 40 K N 1.305 121.892 120.400 0.313 0.000 2.362 40 K HA -0.035 4.285 4.320 0.000 0.000 0.200 40 K C 2.569 179.206 176.600 0.061 0.000 1.046 40 K CA 1.399 57.739 56.287 0.090 0.000 0.952 40 K CB -0.408 32.051 32.500 -0.068 0.000 0.753 40 K HN 0.686 nan 8.250 nan 0.000 0.466 41 T N -1.677 112.878 114.554 0.001 0.000 2.977 41 T HA -0.169 4.181 4.350 0.000 0.000 0.271 41 T C 1.435 175.911 174.700 -0.372 0.000 1.105 41 T CA 0.964 62.940 62.100 -0.207 0.000 1.116 41 T CB -0.307 68.366 68.868 -0.325 0.000 0.878 41 T HN 0.199 nan 8.240 nan 0.000 0.509 42 Y N -0.215 120.098 120.300 0.022 0.000 2.482 42 Y HA 0.425 4.975 4.550 0.000 0.000 0.270 42 Y C 0.593 176.186 175.900 -0.511 0.000 1.152 42 Y CA -0.804 57.164 58.100 -0.220 0.000 1.292 42 Y CB 0.114 38.404 38.460 -0.282 0.000 1.070 42 Y HN 0.256 nan 8.280 nan 0.000 0.528 43 F N 0.088 119.991 119.950 -0.079 0.000 2.818 43 F HA 0.338 4.865 4.527 0.000 0.000 0.369 43 F C -1.740 173.943 175.800 -0.196 0.000 1.327 43 F CA -2.028 55.773 58.000 -0.332 0.000 1.211 43 F CB 0.466 39.047 39.000 -0.698 0.000 1.036 43 F HN -0.105 nan 8.300 nan 0.000 0.510 44 P HA -0.172 nan 4.420 nan 0.000 0.225 44 P C 1.284 178.673 177.300 0.148 0.000 1.156 44 P CA 1.522 64.671 63.100 0.081 0.000 0.787 44 P CB -0.158 31.571 31.700 0.049 0.000 0.802 45 H N -2.683 116.436 119.070 0.081 0.000 2.551 45 H HA 0.138 4.694 4.556 0.000 0.000 0.266 45 H C 0.273 175.783 175.328 0.304 0.000 0.977 45 H CA -0.393 55.743 56.048 0.146 0.000 1.163 45 H CB -0.883 28.953 29.762 0.124 0.000 1.381 45 H HN -0.009 nan 8.280 nan 0.000 0.581 46 F N 2.473 122.199 119.950 -0.373 0.000 2.371 46 F HA 0.172 4.699 4.527 0.000 0.000 0.329 46 F C 0.603 176.325 175.800 -0.131 0.000 1.107 46 F CA -1.404 56.443 58.000 -0.254 0.000 1.137 46 F CB 0.907 39.775 39.000 -0.220 0.000 1.214 46 F HN 0.036 nan 8.300 nan 0.000 0.536 47 D N 2.812 123.203 120.400 -0.015 0.000 2.338 47 D HA 0.145 4.785 4.640 0.000 0.000 0.255 47 D C 0.182 176.482 176.300 0.000 0.000 1.237 47 D CA 0.243 54.230 54.000 -0.022 0.000 0.883 47 D CB 0.273 41.035 40.800 -0.063 0.000 1.087 47 D HN 0.471 nan 8.370 nan 0.000 0.485 48 L N 2.815 124.034 121.223 -0.006 0.000 2.741 48 L HA 0.126 4.466 4.340 0.000 0.000 0.237 48 L C 0.988 177.865 176.870 0.012 0.000 1.178 48 L CA -0.411 54.414 54.840 -0.025 0.000 0.973 48 L CB -0.447 41.529 42.059 -0.139 0.000 1.255 48 L HN 0.330 nan 8.230 nan 0.000 0.498 49 S N -1.794 113.918 115.700 0.020 0.000 2.580 49 S HA -0.030 4.440 4.470 0.000 0.000 0.266 49 S C 0.127 174.769 174.600 0.070 0.000 1.354 49 S CA -0.422 57.808 58.200 0.050 0.000 1.008 49 S CB 0.340 63.566 63.200 0.045 0.000 0.898 49 S HN 0.363 nan 8.310 nan 0.000 0.555 50 H N 0.487 119.570 119.070 0.022 0.000 3.070 50 H HA 0.374 4.930 4.556 0.000 0.000 0.313 50 H C 1.619 176.961 175.328 0.025 0.000 0.997 50 H CA 1.521 57.586 56.048 0.027 0.000 1.438 50 H CB -0.369 29.404 29.762 0.019 0.000 1.455 50 H HN 1.187 nan 8.280 nan 0.000 0.575 51 G N 3.228 111.754 108.800 -0.457 0.000 2.162 51 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 51 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 51 G C 0.458 175.313 174.900 -0.076 0.000 0.976 51 G CA 0.466 45.431 45.100 -0.224 0.000 0.655 51 G HN 0.945 nan 8.290 nan 0.000 0.533 52 S N 0.234 115.903 115.700 -0.052 0.000 2.784 52 S HA 0.364 4.835 4.470 0.000 0.000 0.322 52 S C 1.935 176.516 174.600 -0.032 0.000 1.234 52 S CA 0.791 58.975 58.200 -0.027 0.000 1.064 52 S CB 0.580 63.773 63.200 -0.011 0.000 0.787 52 S HN 1.759 nan 8.310 nan 0.000 0.506 53 A N 4.395 127.192 122.820 -0.038 0.000 2.019 53 A HA -0.114 4.206 4.320 0.000 0.000 0.219 53 A C 2.140 179.687 177.584 -0.061 0.000 1.164 53 A CA 1.668 53.683 52.037 -0.037 0.000 0.644 53 A CB -0.660 18.320 19.000 -0.033 0.000 0.805 53 A HN 0.963 nan 8.150 nan 0.000 0.449 54 Q N -0.372 119.350 119.800 -0.130 0.000 2.079 54 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 54 Q C 1.910 177.809 176.000 -0.168 0.000 0.974 54 Q CA 1.792 57.429 55.803 -0.276 0.000 0.840 54 Q CB -0.175 28.235 28.738 -0.548 0.000 0.898 54 Q HN 0.393 nan 8.270 nan 0.000 0.430 55 V N 1.325 121.229 119.914 -0.018 0.000 2.343 55 V HA -0.274 3.846 4.120 0.000 0.000 0.247 55 V C 2.197 178.386 176.094 0.160 0.000 1.051 55 V CA 1.960 64.379 62.300 0.198 0.000 1.036 55 V CB -0.482 31.470 31.823 0.216 0.000 0.654 55 V HN 0.336 nan 8.190 nan 0.000 0.451 56 K N 0.172 120.614 120.400 0.070 0.000 2.026 56 K HA -0.135 4.185 4.320 0.000 0.000 0.208 56 K C 2.282 178.924 176.600 0.071 0.000 1.048 56 K CA 1.547 57.865 56.287 0.053 0.000 0.929 56 K CB -0.713 31.797 32.500 0.017 0.000 0.713 56 K HN 0.561 nan 8.250 nan 0.000 0.439 57 G N 0.365 109.207 108.800 0.069 0.000 2.440 57 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 57 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 57 G C 1.317 176.309 174.900 0.154 0.000 1.154 57 G CA 1.196 46.346 45.100 0.083 0.000 0.767 57 G HN 0.342 nan 8.290 nan 0.000 0.552 58 H N 0.562 119.715 119.070 0.138 0.000 2.395 58 H HA 0.060 4.616 4.556 0.000 0.000 0.299 58 H C 2.723 178.157 175.328 0.177 0.000 1.070 58 H CA 1.587 57.777 56.048 0.238 0.000 1.356 58 H CB -0.482 29.557 29.762 0.462 0.000 1.401 58 H HN 0.234 nan 8.280 nan 0.000 0.524 59 G N 0.296 109.173 108.800 0.128 0.000 2.442 59 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 59 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 59 G C 1.736 176.654 174.900 0.030 0.000 1.141 59 G CA 1.051 46.183 45.100 0.054 0.000 0.763 59 G HN 0.442 nan 8.290 nan 0.000 0.554 60 K N 0.611 121.031 120.400 0.034 0.000 2.057 60 K HA -0.052 4.268 4.320 0.000 0.000 0.207 60 K C 2.428 179.042 176.600 0.024 0.000 1.049 60 K CA 1.468 57.773 56.287 0.030 0.000 0.931 60 K CB -0.175 32.343 32.500 0.029 0.000 0.714 60 K HN 0.251 nan 8.250 nan 0.000 0.440 61 K N 0.045 120.437 120.400 -0.014 0.000 2.026 61 K HA -0.101 4.219 4.320 0.000 0.000 0.208 61 K C 2.026 178.606 176.600 -0.033 0.000 1.048 61 K CA 1.561 57.831 56.287 -0.029 0.000 0.929 61 K CB -0.160 32.297 32.500 -0.073 0.000 0.713 61 K HN -0.020 nan 8.250 nan 0.000 0.439 62 V N 1.583 121.439 119.914 -0.097 0.000 2.287 62 V HA -0.299 3.821 4.120 0.000 0.000 0.248 62 V C 2.408 178.550 176.094 0.079 0.000 1.053 62 V CA 2.158 64.447 62.300 -0.017 0.000 1.027 62 V CB -0.808 31.000 31.823 -0.024 0.000 0.646 62 V HN 0.384 nan 8.190 nan 0.000 0.447 63 A N -0.196 122.698 122.820 0.123 0.000 1.902 63 A HA -0.266 4.055 4.320 0.000 0.000 0.217 63 A C 1.990 179.721 177.584 0.245 0.000 1.181 63 A CA 2.123 54.310 52.037 0.251 0.000 0.623 63 A CB -0.671 18.453 19.000 0.207 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.443 64 D N -0.073 120.415 120.400 0.146 0.000 2.144 64 D HA -0.020 4.620 4.640 0.000 0.000 0.199 64 D C 2.215 178.585 176.300 0.117 0.000 0.984 64 D CA 1.431 55.509 54.000 0.130 0.000 0.834 64 D CB -0.379 40.472 40.800 0.085 0.000 0.955 64 D HN 0.420 nan 8.370 nan 0.000 0.465 65 A N 0.394 123.267 122.820 0.089 0.000 1.933 65 A HA -0.111 4.209 4.320 0.000 0.000 0.218 65 A C 2.345 179.956 177.584 0.046 0.000 1.175 65 A CA 0.877 52.952 52.037 0.064 0.000 0.628 65 A CB -0.686 18.346 19.000 0.053 0.000 0.814 65 A HN 0.211 nan 8.150 nan 0.000 0.444 66 L N -0.869 120.379 121.223 0.042 0.000 2.056 66 L HA -0.147 4.193 4.340 0.000 0.000 0.207 66 L C 2.806 179.572 176.870 -0.173 0.000 1.078 66 L CA 1.718 56.511 54.840 -0.079 0.000 0.749 66 L CB -0.995 40.960 42.059 -0.175 0.000 0.901 66 L HN 0.330 nan 8.230 nan 0.000 0.433 67 T N -0.573 114.014 114.554 0.055 0.000 2.684 67 T HA -0.239 4.111 4.350 0.000 0.000 0.267 67 T C 1.680 176.435 174.700 0.092 0.000 1.036 67 T CA 1.984 64.186 62.100 0.169 0.000 1.148 67 T CB -0.404 68.694 68.868 0.384 0.000 0.863 67 T HN 0.292 nan 8.240 nan 0.000 0.436 68 N N 1.133 119.904 118.700 0.119 0.000 2.120 68 N HA -0.055 4.685 4.740 0.000 0.000 0.188 68 N C 1.894 177.530 175.510 0.210 0.000 1.024 68 N CA 1.392 54.548 53.050 0.176 0.000 0.852 68 N CB -0.400 38.168 38.487 0.135 0.000 1.003 68 N HN 0.375 nan 8.380 nan 0.000 0.424 69 A N -0.261 122.632 122.820 0.123 0.000 1.930 69 A HA -0.051 4.269 4.320 0.000 0.000 0.217 69 A C 2.365 180.054 177.584 0.175 0.000 1.175 69 A CA 1.377 53.509 52.037 0.159 0.000 0.627 69 A CB -0.763 18.311 19.000 0.122 0.000 0.815 69 A HN 0.185 nan 8.150 nan 0.000 0.443 70 V N -0.143 119.781 119.914 0.016 0.000 2.295 70 V HA -0.239 3.882 4.120 0.000 0.000 0.246 70 V C 3.032 179.080 176.094 -0.077 0.000 1.049 70 V CA 1.885 64.077 62.300 -0.180 0.000 1.024 70 V CB -1.179 30.399 31.823 -0.409 0.000 0.648 70 V HN 0.597 nan 8.190 nan 0.000 0.447 71 A N -0.906 121.891 122.820 -0.039 0.000 2.070 71 A HA -0.203 4.117 4.320 0.000 0.000 0.220 71 A C 1.465 178.860 177.584 -0.315 0.000 1.159 71 A CA 1.680 53.630 52.037 -0.145 0.000 0.656 71 A CB -0.594 18.325 19.000 -0.136 0.000 0.800 71 A HN 0.772 nan 8.150 nan 0.000 0.453 72 H N -2.194 116.883 119.070 0.013 0.000 2.528 72 H HA 0.322 4.878 4.556 -0.000 0.000 0.256 72 H C 0.970 176.315 175.328 0.029 0.000 1.204 72 H CA 0.023 56.082 56.048 0.019 0.000 0.955 72 H CB 0.600 30.374 29.762 0.020 0.000 1.817 72 H HN 0.119 nan 8.280 nan 0.000 0.579 73 V N 0.129 120.092 119.914 0.083 0.000 2.720 73 V HA -0.189 3.931 4.120 0.000 0.000 0.256 73 V C 1.079 177.219 176.094 0.077 0.000 1.082 73 V CA 1.919 64.275 62.300 0.093 0.000 1.101 73 V CB 0.054 31.894 31.823 0.028 0.000 0.693 73 V HN 0.554 nan 8.190 nan 0.000 0.479 74 D N -0.307 120.128 120.400 0.058 0.000 2.347 74 D HA 0.021 4.661 4.640 0.000 0.000 0.213 74 D C 0.644 176.976 176.300 0.053 0.000 0.985 74 D CA 0.789 54.817 54.000 0.046 0.000 0.879 74 D CB 0.170 40.989 40.800 0.031 0.000 0.919 74 D HN 0.462 nan 8.370 nan 0.000 0.526 75 D N -0.346 120.101 120.400 0.078 0.000 3.060 75 D HA 0.156 4.796 4.640 0.000 0.000 0.326 75 D C 1.131 177.463 176.300 0.053 0.000 1.253 75 D CA -0.114 53.923 54.000 0.061 0.000 0.737 75 D CB 0.048 40.886 40.800 0.063 0.000 1.260 75 D HN -0.128 nan 8.370 nan 0.000 0.542 76 M N -0.050 119.577 119.600 0.044 0.000 2.229 76 M HA 0.010 4.490 4.480 0.000 0.000 0.264 76 M C -0.859 175.430 176.300 -0.018 0.000 1.063 76 M CA 1.231 56.543 55.300 0.020 0.000 1.114 76 M CB -0.893 31.715 32.600 0.012 0.000 1.387 76 M HN 0.084 nan 8.290 nan 0.000 0.420 77 P HA -0.146 nan 4.420 nan 0.000 0.216 77 P C 0.915 178.199 177.300 -0.027 0.000 1.153 77 P CA 1.270 64.352 63.100 -0.029 0.000 0.858 77 P CB -0.164 31.523 31.700 -0.022 0.000 0.789 78 N N -0.979 117.706 118.700 -0.025 0.000 2.250 78 N HA -0.035 4.705 4.740 0.000 0.000 0.181 78 N C 1.716 177.184 175.510 -0.069 0.000 1.017 78 N CA 1.249 54.277 53.050 -0.037 0.000 0.866 78 N CB -0.625 37.845 38.487 -0.029 0.000 0.985 78 N HN 0.028 nan 8.380 nan 0.000 0.429 79 A N 1.019 123.782 122.820 -0.095 0.000 1.933 79 A HA -0.034 4.286 4.320 0.000 0.000 0.218 79 A C 1.920 179.451 177.584 -0.089 0.000 1.175 79 A CA 1.033 52.972 52.037 -0.165 0.000 0.628 79 A CB -0.442 18.460 19.000 -0.162 0.000 0.814 79 A HN 0.225 nan 8.150 nan 0.000 0.444 80 L N -0.783 120.409 121.223 -0.052 0.000 2.741 80 L HA 0.139 4.479 4.340 0.000 0.000 0.237 80 L C 2.154 179.015 176.870 -0.015 0.000 1.178 80 L CA 0.201 55.022 54.840 -0.031 0.000 0.973 80 L CB 0.163 42.194 42.059 -0.047 0.000 1.255 80 L HN 0.369 nan 8.230 nan 0.000 0.498 81 S N 0.772 116.462 115.700 -0.017 0.000 2.353 81 S HA -0.216 4.254 4.470 0.000 0.000 0.222 81 S C 2.241 176.853 174.600 0.020 0.000 1.035 81 S CA 1.732 59.931 58.200 -0.002 0.000 1.025 81 S CB 0.089 63.285 63.200 -0.006 0.000 0.902 81 S HN 0.534 nan 8.310 nan 0.000 0.440 82 A N 0.928 123.762 122.820 0.024 0.000 1.933 82 A HA -0.031 4.289 4.320 0.000 0.000 0.218 82 A C 2.118 179.744 177.584 0.071 0.000 1.175 82 A CA 1.581 53.644 52.037 0.043 0.000 0.628 82 A CB -0.794 18.227 19.000 0.036 0.000 0.814 82 A HN 0.524 nan 8.150 nan 0.000 0.444 83 L N -0.463 120.810 121.223 0.083 0.000 2.056 83 L HA -0.071 4.269 4.340 0.000 0.000 0.207 83 L C 2.670 179.670 176.870 0.216 0.000 1.078 83 L CA 2.270 57.210 54.840 0.165 0.000 0.749 83 L CB -0.722 41.420 42.059 0.138 0.000 0.901 83 L HN 0.359 nan 8.230 nan 0.000 0.433 84 S N -0.804 114.949 115.700 0.089 0.000 2.359 84 S HA -0.217 4.253 4.470 0.000 0.000 0.224 84 S C 1.712 176.320 174.600 0.013 0.000 1.035 84 S CA 1.633 59.861 58.200 0.047 0.000 1.018 84 S CB -0.358 62.836 63.200 -0.010 0.000 0.876 84 S HN 0.549 nan 8.310 nan 0.000 0.448 85 D N 0.923 121.332 120.400 0.015 0.000 2.104 85 D HA -0.095 4.545 4.640 0.000 0.000 0.194 85 D C 1.914 178.193 176.300 -0.034 0.000 0.994 85 D CA 1.028 55.030 54.000 0.004 0.000 0.830 85 D CB -0.588 40.282 40.800 0.117 0.000 0.959 85 D HN 0.370 nan 8.370 nan 0.000 0.452 86 L N 0.223 121.467 121.223 0.035 0.000 2.017 86 L HA -0.186 4.154 4.340 0.000 0.000 0.208 86 L C 2.043 178.847 176.870 -0.110 0.000 1.073 86 L CA 1.906 56.737 54.840 -0.015 0.000 0.745 86 L CB -0.448 41.610 42.059 -0.002 0.000 0.894 86 L HN 0.050 nan 8.230 nan 0.000 0.432 87 H N -0.750 118.300 119.070 -0.033 0.000 2.389 87 H HA 0.049 4.605 4.556 0.000 0.000 0.299 87 H C 2.169 177.287 175.328 -0.350 0.000 1.081 87 H CA 1.398 57.447 56.048 0.002 0.000 1.345 87 H CB -0.373 29.550 29.762 0.269 0.000 1.393 87 H HN 0.503 nan 8.280 nan 0.000 0.520 88 A N 0.260 122.782 122.820 -0.496 0.000 1.930 88 A HA -0.159 4.161 4.320 0.000 0.000 0.217 88 A C 1.476 178.570 177.584 -0.816 0.000 1.175 88 A CA 1.725 53.070 52.037 -1.152 0.000 0.627 88 A CB -0.156 18.242 19.000 -1.003 0.000 0.815 88 A HN 0.451 nan 8.150 nan 0.000 0.443 89 H N -2.044 116.874 119.070 -0.253 0.000 2.615 89 H HA 0.204 4.760 4.556 -0.000 0.000 0.275 89 H C 1.818 177.067 175.328 -0.132 0.000 0.981 89 H CA 1.250 57.198 56.048 -0.166 0.000 1.252 89 H CB 0.167 29.866 29.762 -0.104 0.000 1.447 89 H HN 0.525 nan 8.280 nan 0.000 0.498 90 K N 0.675 121.056 120.400 -0.033 0.000 2.161 90 K HA 0.151 4.471 4.320 0.000 0.000 0.205 90 K C 1.996 178.541 176.600 -0.092 0.000 1.035 90 K CA 0.150 56.405 56.287 -0.052 0.000 0.970 90 K CB 0.317 32.786 32.500 -0.052 0.000 0.866 90 K HN -0.030 nan 8.250 nan 0.000 0.461 91 L N 0.643 121.784 121.223 -0.138 0.000 2.072 91 L HA 0.037 4.377 4.340 0.000 0.000 0.205 91 L C 0.548 177.388 176.870 -0.050 0.000 1.079 91 L CA 0.727 55.488 54.840 -0.133 0.000 0.752 91 L CB -0.308 41.608 42.059 -0.238 0.000 0.906 91 L HN 0.262 nan 8.230 nan 0.000 0.436 92 R N -0.557 119.895 120.500 -0.080 0.000 3.422 92 R HA -0.136 4.205 4.340 0.000 0.000 0.267 92 R C -0.513 175.905 176.300 0.196 0.000 1.074 92 R CA -0.148 55.939 56.100 -0.021 0.000 0.718 92 R CB -2.214 28.079 30.300 -0.013 0.000 1.157 92 R HN 0.094 nan 8.270 nan 0.000 0.440 93 V N 1.533 121.555 119.914 0.181 0.000 2.485 93 V HA -0.030 4.090 4.120 0.000 0.000 0.287 93 V C 1.236 177.439 176.094 0.183 0.000 1.022 93 V CA 0.040 62.264 62.300 -0.127 0.000 1.067 93 V CB 1.022 32.631 31.823 -0.357 0.000 0.967 93 V HN 0.195 nan 8.190 nan 0.000 0.479 94 D N 6.954 127.447 120.400 0.154 0.000 2.533 94 D HA -0.005 4.635 4.640 0.000 0.000 0.236 94 D C -1.507 174.864 176.300 0.117 0.000 1.137 94 D CA -0.993 53.123 54.000 0.192 0.000 0.867 94 D CB 1.739 42.666 40.800 0.213 0.000 1.170 94 D HN 0.283 nan 8.370 nan 0.000 0.474 95 P HA -0.155 nan 4.420 nan 0.000 0.218 95 P C 1.568 178.928 177.300 0.100 0.000 1.146 95 P CA 0.342 63.408 63.100 -0.057 0.000 0.813 95 P CB 0.293 31.816 31.700 -0.295 0.000 0.778 96 V N -0.369 119.573 119.914 0.047 0.000 2.568 96 V HA -0.280 3.840 4.120 0.000 0.000 0.253 96 V C 1.572 177.672 176.094 0.011 0.000 1.072 96 V CA 2.088 64.402 62.300 0.023 0.000 1.084 96 V CB -1.229 30.607 31.823 0.022 0.000 0.676 96 V HN 0.184 nan 8.190 nan 0.000 0.469 97 N N -0.777 117.927 118.700 0.008 0.000 2.396 97 N HA -0.052 4.689 4.740 0.000 0.000 0.180 97 N C 1.449 176.846 175.510 -0.190 0.000 1.028 97 N CA 0.931 53.911 53.050 -0.116 0.000 0.893 97 N CB -0.221 38.148 38.487 -0.197 0.000 0.967 97 N HN 0.470 nan 8.380 nan 0.000 0.440 98 F N 1.336 121.208 119.950 -0.129 0.000 2.216 98 F HA -0.040 4.487 4.527 0.000 0.000 0.300 98 F C 2.016 177.748 175.800 -0.114 0.000 1.085 98 F CA 0.977 58.900 58.000 -0.128 0.000 1.326 98 F CB -0.113 38.788 39.000 -0.166 0.000 1.027 98 F HN -0.056 nan 8.300 nan 0.000 0.497 99 K N 0.153 120.577 120.400 0.039 0.000 2.148 99 K HA -0.103 4.217 4.320 0.000 0.000 0.204 99 K C 1.935 178.483 176.600 -0.086 0.000 1.050 99 K CA 1.020 57.293 56.287 -0.023 0.000 0.942 99 K CB -0.254 32.213 32.500 -0.055 0.000 0.724 99 K HN 0.300 nan 8.250 nan 0.000 0.446 100 L N 0.187 121.293 121.223 -0.195 0.000 2.044 100 L HA -0.131 4.209 4.340 0.000 0.000 0.205 100 L C 2.309 179.117 176.870 -0.102 0.000 1.075 100 L CA 0.439 55.057 54.840 -0.371 0.000 0.747 100 L CB -0.416 41.297 42.059 -0.576 0.000 0.903 100 L HN 0.136 nan 8.230 nan 0.000 0.435 101 L N -0.477 120.696 121.223 -0.084 0.000 2.083 101 L HA -0.144 4.196 4.340 0.000 0.000 0.209 101 L C 2.559 179.438 176.870 0.016 0.000 1.083 101 L CA 1.646 56.461 54.840 -0.040 0.000 0.752 101 L CB -0.456 41.544 42.059 -0.098 0.000 0.899 101 L HN 0.077 nan 8.230 nan 0.000 0.433 102 S N -1.334 114.384 115.700 0.031 0.000 2.356 102 S HA -0.268 4.202 4.470 0.000 0.000 0.223 102 S C 1.933 176.602 174.600 0.114 0.000 1.032 102 S CA 1.430 59.670 58.200 0.067 0.000 1.005 102 S CB -0.590 62.646 63.200 0.059 0.000 0.867 102 S HN 0.766 nan 8.310 nan 0.000 0.449 103 H N 0.613 119.708 119.070 0.042 0.000 2.319 103 H HA -0.081 4.475 4.556 0.000 0.000 0.299 103 H C 2.140 177.529 175.328 0.102 0.000 1.092 103 H CA 1.878 57.979 56.048 0.088 0.000 1.302 103 H CB -0.765 29.053 29.762 0.093 0.000 1.373 103 H HN 0.369 nan 8.280 nan 0.000 0.497 104 C N 0.036 119.345 119.300 0.016 0.000 2.425 104 C HA -0.048 4.412 4.460 0.000 0.000 0.277 104 C C 2.962 177.910 174.990 -0.071 0.000 1.280 104 C CA 0.804 59.788 59.018 -0.056 0.000 1.744 104 C CB -1.143 26.628 27.740 0.051 0.000 1.989 104 C HN 0.551 nan 8.230 nan 0.000 0.491 105 L N 0.006 121.229 121.223 -0.000 0.000 2.046 105 L HA -0.168 4.172 4.340 0.000 0.000 0.208 105 L C 2.645 179.539 176.870 0.039 0.000 1.077 105 L CA 1.290 56.165 54.840 0.058 0.000 0.747 105 L CB -0.586 41.550 42.059 0.129 0.000 0.896 105 L HN 0.372 nan 8.230 nan 0.000 0.432 106 L N -0.756 120.481 121.223 0.023 0.000 2.012 106 L HA -0.231 4.109 4.340 0.000 0.000 0.210 106 L C 2.523 179.261 176.870 -0.221 0.000 1.073 106 L CA 1.238 56.088 54.840 0.017 0.000 0.748 106 L CB -0.210 41.910 42.059 0.102 0.000 0.891 106 L HN 0.093 nan 8.230 nan 0.000 0.431 107 V N -0.644 119.092 119.914 -0.297 0.000 2.343 107 V HA -0.293 3.827 4.120 0.000 0.000 0.247 107 V C 2.517 178.412 176.094 -0.332 0.000 1.051 107 V CA 2.272 64.355 62.300 -0.362 0.000 1.036 107 V CB -0.669 30.934 31.823 -0.367 0.000 0.654 107 V HN 0.500 nan 8.190 nan 0.000 0.451 108 T N 0.425 114.840 114.554 -0.232 0.000 2.708 108 T HA -0.138 4.212 4.350 0.000 0.000 0.266 108 T C 1.888 176.430 174.700 -0.263 0.000 1.037 108 T CA 1.591 63.572 62.100 -0.198 0.000 1.146 108 T CB -0.299 68.507 68.868 -0.104 0.000 0.865 108 T HN 0.296 nan 8.240 nan 0.000 0.435 109 L N 0.784 121.873 121.223 -0.223 0.000 2.046 109 L HA -0.093 4.247 4.340 0.000 0.000 0.208 109 L C 3.060 179.672 176.870 -0.431 0.000 1.077 109 L CA 1.247 55.968 54.840 -0.198 0.000 0.747 109 L CB -0.708 41.380 42.059 0.048 0.000 0.896 109 L HN 0.235 nan 8.230 nan 0.000 0.432 110 A N 0.083 122.381 122.820 -0.870 0.000 1.908 110 A HA -0.215 4.105 4.320 0.000 0.000 0.218 110 A C 2.438 179.677 177.584 -0.574 0.000 1.181 110 A CA 1.895 53.209 52.037 -1.204 0.000 0.627 110 A CB -0.733 17.435 19.000 -1.387 0.000 0.818 110 A HN 0.422 nan 8.150 nan 0.000 0.445 111 A N -2.424 120.105 122.820 -0.486 0.000 2.119 111 A HA -0.045 4.275 4.320 0.000 0.000 0.217 111 A C 1.746 178.997 177.584 -0.555 0.000 1.153 111 A CA 1.236 52.991 52.037 -0.470 0.000 0.692 111 A CB -0.496 18.205 19.000 -0.499 0.000 0.799 111 A HN 0.667 nan 8.150 nan 0.000 0.458 112 H N -1.793 117.050 119.070 -0.378 0.000 2.893 112 H HA 0.343 4.899 4.556 0.000 0.000 0.270 112 H C -0.373 174.857 175.328 -0.165 0.000 1.095 112 H CA 0.124 55.972 56.048 -0.334 0.000 1.186 112 H CB 0.557 29.904 29.762 -0.692 0.000 1.562 112 H HN 0.312 nan 8.280 nan 0.000 0.536 113 L N 2.728 123.923 121.223 -0.046 0.000 2.732 113 L HA 0.217 4.557 4.340 0.000 0.000 0.246 113 L C -1.650 175.249 176.870 0.048 0.000 1.407 113 L CA -1.332 53.531 54.840 0.039 0.000 0.861 113 L CB 1.387 43.511 42.059 0.108 0.000 1.161 113 L HN -0.087 nan 8.230 nan 0.000 0.510 114 P HA -0.241 nan 4.420 nan 0.000 0.215 114 P C 1.459 178.798 177.300 0.065 0.000 1.157 114 P CA 1.722 64.835 63.100 0.022 0.000 0.874 114 P CB 0.466 32.163 31.700 -0.005 0.000 0.790 115 A N -0.260 122.596 122.820 0.060 0.000 1.929 115 A HA -0.135 4.185 4.320 0.000 0.000 0.216 115 A C 2.069 179.702 177.584 0.083 0.000 1.176 115 A CA 1.518 53.592 52.037 0.062 0.000 0.628 115 A CB -0.950 18.077 19.000 0.046 0.000 0.816 115 A HN 0.135 nan 8.150 nan 0.000 0.444 116 E N -1.414 118.851 120.200 0.108 0.000 2.250 116 E HA 0.104 4.454 4.350 0.000 0.000 0.192 116 E C 0.287 176.982 176.600 0.158 0.000 0.986 116 E CA 0.025 56.494 56.400 0.116 0.000 0.849 116 E CB -0.111 29.660 29.700 0.118 0.000 0.797 116 E HN 0.508 nan 8.360 nan 0.000 0.482 117 F N 2.865 122.832 119.950 0.029 0.000 2.651 117 F HA 0.062 4.589 4.527 0.000 0.000 0.369 117 F C 0.392 176.224 175.800 0.053 0.000 1.187 117 F CA -0.343 57.676 58.000 0.032 0.000 1.335 117 F CB -0.776 38.218 39.000 -0.010 0.000 1.707 117 F HN -0.182 nan 8.300 nan 0.000 0.637 118 T N 0.323 114.849 114.554 -0.047 0.000 2.813 118 T HA 0.176 4.526 4.350 0.000 0.000 0.297 118 T C -1.454 173.155 174.700 -0.151 0.000 1.036 118 T CA -1.438 60.628 62.100 -0.056 0.000 1.044 118 T CB 1.062 69.914 68.868 -0.026 0.000 0.993 118 T HN 0.088 nan 8.240 nan 0.000 0.535 119 P HA -0.107 nan 4.420 nan 0.000 0.215 119 P C 1.713 178.937 177.300 -0.127 0.000 1.157 119 P CA 1.770 64.814 63.100 -0.093 0.000 0.874 119 P CB -0.344 31.324 31.700 -0.052 0.000 0.790 120 A N -0.899 121.868 122.820 -0.089 0.000 1.933 120 A HA -0.147 4.173 4.320 0.000 0.000 0.218 120 A C 2.342 179.879 177.584 -0.078 0.000 1.175 120 A CA 1.734 53.726 52.037 -0.074 0.000 0.628 120 A CB -1.634 17.339 19.000 -0.045 0.000 0.814 120 A HN 0.041 nan 8.150 nan 0.000 0.444 121 V N -0.507 119.348 119.914 -0.098 0.000 2.358 121 V HA -0.277 3.843 4.120 0.000 0.000 0.246 121 V C 2.394 178.409 176.094 -0.131 0.000 1.047 121 V CA 2.185 64.433 62.300 -0.087 0.000 1.035 121 V CB -1.031 30.756 31.823 -0.059 0.000 0.658 121 V HN 0.862 nan 8.190 nan 0.000 0.452 122 H N 0.349 119.107 119.070 -0.520 0.000 2.289 122 H HA -0.226 4.330 4.556 0.000 0.000 0.296 122 H C 2.269 177.486 175.328 -0.186 0.000 1.091 122 H CA 1.615 57.282 56.048 -0.636 0.000 1.274 122 H CB 0.062 29.292 29.762 -0.887 0.000 1.364 122 H HN 0.411 nan 8.280 nan 0.000 0.490 123 A N 0.257 123.016 122.820 -0.101 0.000 1.883 123 A HA -0.202 4.118 4.320 0.000 0.000 0.217 123 A C 2.629 180.223 177.584 0.018 0.000 1.186 123 A CA 2.014 54.003 52.037 -0.081 0.000 0.624 123 A CB -0.915 18.023 19.000 -0.103 0.000 0.822 123 A HN 0.526 nan 8.150 nan 0.000 0.444 124 S N -0.225 115.488 115.700 0.021 0.000 2.368 124 S HA -0.079 4.391 4.470 0.000 0.000 0.225 124 S C 1.826 176.505 174.600 0.132 0.000 1.030 124 S CA 1.421 59.656 58.200 0.058 0.000 0.999 124 S CB -0.461 62.757 63.200 0.029 0.000 0.844 124 S HN 0.488 nan 8.310 nan 0.000 0.459 125 L N 1.115 122.432 121.223 0.157 0.000 2.046 125 L HA -0.161 4.179 4.340 0.000 0.000 0.208 125 L C 2.393 179.433 176.870 0.282 0.000 1.077 125 L CA 1.384 56.380 54.840 0.260 0.000 0.747 125 L CB -0.541 41.699 42.059 0.302 0.000 0.896 125 L HN 0.243 nan 8.230 nan 0.000 0.432 126 D N 0.171 120.713 120.400 0.237 0.000 2.097 126 D HA -0.183 4.457 4.640 0.000 0.000 0.195 126 D C 2.178 178.554 176.300 0.125 0.000 0.989 126 D CA 1.323 55.442 54.000 0.197 0.000 0.827 126 D CB 0.151 41.068 40.800 0.194 0.000 0.966 126 D HN 0.097 nan 8.370 nan 0.000 0.456 127 K N -0.806 119.661 120.400 0.111 0.000 2.057 127 K HA -0.145 4.175 4.320 0.000 0.000 0.207 127 K C 2.104 178.757 176.600 0.088 0.000 1.049 127 K CA 1.007 57.339 56.287 0.076 0.000 0.931 127 K CB -0.368 32.171 32.500 0.066 0.000 0.714 127 K HN 0.205 nan 8.250 nan 0.000 0.440 128 F N 1.916 121.867 119.950 0.002 0.000 2.102 128 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 128 F C 1.722 177.502 175.800 -0.032 0.000 1.105 128 F CA 1.359 59.345 58.000 -0.024 0.000 1.239 128 F CB -0.308 38.673 39.000 -0.031 0.000 0.991 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N 0.068 121.183 121.223 -0.181 0.000 2.083 129 L HA -0.167 4.173 4.340 0.000 0.000 0.209 129 L C 2.809 179.556 176.870 -0.206 0.000 1.083 129 L CA 1.100 55.782 54.840 -0.264 0.000 0.752 129 L CB -1.236 40.815 42.059 -0.014 0.000 0.899 129 L HN 0.283 nan 8.230 nan 0.000 0.433 130 A N -0.923 121.830 122.820 -0.111 0.000 1.930 130 A HA -0.219 4.101 4.320 0.000 0.000 0.217 130 A C 2.553 180.044 177.584 -0.156 0.000 1.175 130 A CA 1.972 53.949 52.037 -0.099 0.000 0.627 130 A CB -0.627 18.343 19.000 -0.049 0.000 0.815 130 A HN 0.354 nan 8.150 nan 0.000 0.443 131 S N -0.595 114.998 115.700 -0.179 0.000 2.368 131 S HA -0.121 4.349 4.470 0.000 0.000 0.224 131 S C 1.921 176.364 174.600 -0.261 0.000 1.029 131 S CA 1.556 59.645 58.200 -0.185 0.000 0.988 131 S CB -0.500 62.625 63.200 -0.126 0.000 0.838 131 S HN 0.293 nan 8.310 nan 0.000 0.462 132 V N 1.542 121.209 119.914 -0.413 0.000 2.287 132 V HA -0.152 3.968 4.120 0.000 0.000 0.248 132 V C 2.679 178.603 176.094 -0.284 0.000 1.053 132 V CA 2.256 64.323 62.300 -0.388 0.000 1.027 132 V CB -1.098 30.405 31.823 -0.534 0.000 0.646 132 V HN 0.493 nan 8.190 nan 0.000 0.447 133 S N -0.548 114.999 115.700 -0.254 0.000 2.370 133 S HA -0.220 4.250 4.470 0.000 0.000 0.226 133 S C 2.078 176.424 174.600 -0.424 0.000 1.033 133 S CA 1.975 59.998 58.200 -0.294 0.000 1.011 133 S CB -0.442 62.671 63.200 -0.144 0.000 0.852 133 S HN 0.690 nan 8.310 nan 0.000 0.457 134 T N 2.100 116.479 114.554 -0.292 0.000 2.708 134 T HA -0.075 4.275 4.350 0.000 0.000 0.266 134 T C 1.953 176.504 174.700 -0.248 0.000 1.037 134 T CA 1.373 63.320 62.100 -0.255 0.000 1.146 134 T CB -0.437 68.326 68.868 -0.174 0.000 0.865 134 T HN 0.195 nan 8.240 nan 0.000 0.435 135 V N 1.612 121.397 119.914 -0.216 0.000 2.295 135 V HA -0.114 4.006 4.120 0.000 0.000 0.246 135 V C 2.457 178.435 176.094 -0.194 0.000 1.049 135 V CA 1.478 63.675 62.300 -0.170 0.000 1.024 135 V CB -0.683 31.058 31.823 -0.136 0.000 0.648 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 L N 0.673 121.727 121.223 -0.282 0.000 2.362 136 L HA -0.100 4.240 4.340 0.000 0.000 0.219 136 L C 2.210 178.872 176.870 -0.347 0.000 1.134 136 L CA 1.781 56.435 54.840 -0.310 0.000 0.807 136 L CB -0.745 41.073 42.059 -0.403 0.000 0.927 136 L HN 0.601 nan 8.230 nan 0.000 0.447 137 T N -5.500 108.755 114.554 -0.498 0.000 3.092 137 T HA 0.037 4.387 4.350 0.000 0.000 0.258 137 T C 1.700 176.294 174.700 -0.177 0.000 1.031 137 T CA 0.379 62.169 62.100 -0.516 0.000 0.925 137 T CB 0.144 68.482 68.868 -0.882 0.000 1.036 137 T HN 0.293 nan 8.240 nan 0.000 0.544 138 S N 1.964 117.596 115.700 -0.113 0.000 2.474 138 S HA 0.018 4.488 4.470 0.000 0.000 0.235 138 S C 1.460 176.066 174.600 0.010 0.000 0.997 138 S CA 0.272 58.436 58.200 -0.061 0.000 0.949 138 S CB -0.421 62.739 63.200 -0.067 0.000 0.766 138 S HN 0.604 nan 8.310 nan 0.000 0.517 139 K N -0.678 119.754 120.400 0.053 0.000 2.414 139 K HA 0.290 4.610 4.320 0.000 0.000 0.204 139 K C 0.235 176.854 176.600 0.033 0.000 1.026 139 K CA -0.241 56.064 56.287 0.031 0.000 1.108 139 K CB 0.069 32.549 32.500 -0.033 0.000 0.855 139 K HN 0.212 nan 8.250 nan 0.000 0.517 140 Y N 2.185 122.424 120.300 -0.103 0.000 2.352 140 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 140 Y C 1.036 176.934 175.900 -0.003 0.000 1.136 140 Y CA 0.920 58.976 58.100 -0.073 0.000 1.227 140 Y CB 0.186 38.605 38.460 -0.068 0.000 0.991 140 Y HN 0.116 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.589 120.500 0.148 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535