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 1xz5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK ARVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 3.703 124.944 121.223 0.030 0.000 2.319 2 L HA 0.665 5.009 4.340 0.007 0.000 0.280 2 L C 1.290 178.174 176.870 0.024 0.000 1.099 2 L CA -0.462 54.402 54.840 0.041 0.000 0.828 2 L CB 1.342 43.444 42.059 0.073 0.000 1.150 2 L HN 1.055 nan 8.230 nan 0.000 0.442 3 S N 2.992 118.702 115.700 0.017 0.000 2.645 3 S HA 0.385 4.859 4.470 0.007 0.000 0.266 3 S C -1.881 172.722 174.600 0.005 0.000 1.258 3 S CA -1.207 56.997 58.200 0.008 0.000 0.990 3 S CB 1.325 64.527 63.200 0.004 0.000 0.967 3 S HN 0.387 nan 8.310 nan 0.000 0.556 4 P HA -0.018 nan 4.420 nan 0.000 0.216 4 P C 1.537 178.833 177.300 -0.006 0.000 1.150 4 P CA 1.881 64.980 63.100 -0.003 0.000 0.837 4 P CB -0.262 31.436 31.700 -0.003 0.000 0.786 5 A N -0.125 122.692 122.820 -0.005 0.000 1.902 5 A HA -0.225 4.100 4.320 0.007 0.000 0.217 5 A C 2.047 179.625 177.584 -0.009 0.000 1.181 5 A CA 2.041 54.074 52.037 -0.007 0.000 0.623 5 A CB -1.441 17.555 19.000 -0.007 0.000 0.818 5 A HN 0.083 nan 8.150 nan 0.000 0.443 6 D N 0.012 120.410 120.400 -0.004 0.000 2.092 6 D HA -0.147 4.498 4.640 0.007 0.000 0.193 6 D C 1.959 178.245 176.300 -0.024 0.000 0.994 6 D CA 1.572 55.572 54.000 -0.001 0.000 0.828 6 D CB -0.318 40.494 40.800 0.020 0.000 0.963 6 D HN 0.516 nan 8.370 nan 0.000 0.450 7 K N 0.139 120.525 120.400 -0.022 0.000 2.063 7 K HA -0.101 4.224 4.320 0.007 0.000 0.208 7 K C 2.201 178.765 176.600 -0.060 0.000 1.048 7 K CA 1.304 57.562 56.287 -0.049 0.000 0.928 7 K CB -0.346 32.138 32.500 -0.025 0.000 0.713 7 K HN 0.102 nan 8.250 nan 0.000 0.442 8 T N 1.652 116.185 114.554 -0.034 0.000 2.643 8 T HA -0.121 4.233 4.350 0.007 0.000 0.264 8 T C 1.626 176.312 174.700 -0.023 0.000 1.045 8 T CA 1.488 63.573 62.100 -0.025 0.000 1.155 8 T CB -0.371 68.489 68.868 -0.014 0.000 0.863 8 T HN 0.197 nan 8.240 nan 0.000 0.420 9 N N 1.042 119.730 118.700 -0.021 0.000 2.037 9 N HA -0.111 4.634 4.740 0.007 0.000 0.196 9 N C 1.987 177.490 175.510 -0.011 0.000 1.034 9 N CA 1.004 54.048 53.050 -0.010 0.000 0.861 9 N CB -1.018 37.465 38.487 -0.008 0.000 1.039 9 N HN 0.202 nan 8.380 nan 0.000 0.427 10 V N 1.478 121.352 119.914 -0.066 0.000 2.295 10 V HA -0.208 3.917 4.120 0.007 0.000 0.246 10 V C 2.188 178.232 176.094 -0.084 0.000 1.049 10 V CA 1.573 63.783 62.300 -0.151 0.000 1.024 10 V CB -0.390 31.171 31.823 -0.437 0.000 0.648 10 V HN 0.342 nan 8.190 nan 0.000 0.447 11 K N 0.029 120.383 120.400 -0.077 0.000 2.147 11 K HA -0.098 4.226 4.320 0.007 0.000 0.205 11 K C 2.277 178.906 176.600 0.049 0.000 1.049 11 K CA 1.326 57.607 56.287 -0.010 0.000 0.936 11 K CB -0.360 32.123 32.500 -0.028 0.000 0.722 11 K HN 0.491 nan 8.250 nan 0.000 0.446 12 A N 1.772 124.612 122.820 0.033 0.000 1.835 12 A HA -0.122 4.202 4.320 0.007 0.000 0.215 12 A C 2.437 180.064 177.584 0.072 0.000 1.199 12 A CA 1.871 53.934 52.037 0.043 0.000 0.615 12 A CB -0.958 18.060 19.000 0.029 0.000 0.838 12 A HN 0.304 nan 8.150 nan 0.000 0.444 13 A N -1.666 121.212 122.820 0.097 0.000 1.892 13 A HA -0.253 4.071 4.320 0.007 0.000 0.218 13 A C 2.184 179.864 177.584 0.159 0.000 1.188 13 A CA 1.620 53.741 52.037 0.140 0.000 0.631 13 A CB -1.015 18.097 19.000 0.186 0.000 0.822 13 A HN 0.836 nan 8.150 nan 0.000 0.447 14 W N 0.481 121.783 121.300 0.002 0.000 2.436 14 W HA -0.087 4.579 4.660 0.009 0.000 0.284 14 W C 2.198 178.723 176.519 0.010 0.000 1.225 14 W CA 1.217 58.567 57.345 0.007 0.000 1.271 14 W CB -0.411 29.026 29.460 -0.039 0.000 1.114 14 W HN 0.426 nan 8.180 nan 0.000 0.559 15 G N 1.072 109.935 108.800 0.106 0.000 2.476 15 G HA2 -0.306 3.658 3.960 0.007 0.000 0.218 15 G HA3 -0.306 3.658 3.960 0.007 0.000 0.218 15 G C 1.597 176.473 174.900 -0.039 0.000 1.164 15 G CA 0.900 46.019 45.100 0.032 0.000 0.768 15 G HN 0.050 nan 8.290 nan 0.000 0.560 16 K N 0.257 120.638 120.400 -0.031 0.000 2.211 16 K HA 0.049 4.373 4.320 0.007 0.000 0.203 16 K C 2.640 179.190 176.600 -0.085 0.000 1.050 16 K CA 0.455 56.724 56.287 -0.030 0.000 0.945 16 K CB -0.634 31.875 32.500 0.015 0.000 0.732 16 K HN 0.295 nan 8.250 nan 0.000 0.451 17 V N 0.743 120.515 119.914 -0.236 0.000 2.252 17 V HA -0.247 3.878 4.120 0.007 0.000 0.249 17 V C 1.864 177.741 176.094 -0.363 0.000 1.056 17 V CA 1.943 63.993 62.300 -0.417 0.000 1.022 17 V CB -1.247 29.972 31.823 -1.006 0.000 0.641 17 V HN 0.600 nan 8.190 nan 0.000 0.445 18 G N 0.048 108.643 108.800 -0.343 0.000 2.652 18 G HA2 -0.361 3.604 3.960 0.007 0.000 0.318 18 G HA3 -0.361 3.604 3.960 0.007 0.000 0.318 18 G C 1.116 175.825 174.900 -0.319 0.000 1.295 18 G CA 0.849 45.800 45.100 -0.250 0.000 0.999 18 G HN 1.280 nan 8.290 nan 0.000 0.548 19 A N -0.931 121.670 122.820 -0.364 0.000 2.225 19 A HA 0.062 4.386 4.320 0.007 0.000 0.215 19 A C 1.734 178.963 177.584 -0.592 0.000 1.164 19 A CA 2.120 53.894 52.037 -0.437 0.000 0.710 19 A CB -0.553 18.188 19.000 -0.431 0.000 0.780 19 A HN 0.730 nan 8.150 nan 0.000 0.473 20 H N -1.362 117.441 119.070 -0.447 0.000 2.575 20 H HA 0.293 4.853 4.556 0.008 0.000 0.267 20 H C 2.311 177.098 175.328 -0.901 0.000 0.966 20 H CA 0.606 56.233 56.048 -0.702 0.000 1.165 20 H CB -0.165 28.974 29.762 -1.039 0.000 1.433 20 H HN 0.537 nan 8.280 nan 0.000 0.544 21 A N 1.363 123.831 122.820 -0.586 0.000 1.903 21 A HA -0.204 4.121 4.320 0.007 0.000 0.219 21 A C 2.768 180.256 177.584 -0.160 0.000 1.191 21 A CA 1.942 53.737 52.037 -0.403 0.000 0.638 21 A CB -1.255 17.627 19.000 -0.197 0.000 0.823 21 A HN 0.464 nan 8.150 nan 0.000 0.451 22 G N -0.601 108.125 108.800 -0.124 0.000 2.440 22 G HA2 -0.230 3.734 3.960 0.007 0.000 0.218 22 G HA3 -0.230 3.734 3.960 0.007 0.000 0.218 22 G C 1.407 176.292 174.900 -0.025 0.000 1.154 22 G CA 1.032 46.107 45.100 -0.042 0.000 0.767 22 G HN 0.711 nan 8.290 nan 0.000 0.552 23 E N -0.363 119.794 120.200 -0.073 0.000 2.106 23 E HA -0.123 4.231 4.350 0.007 0.000 0.192 23 E C 2.251 178.935 176.600 0.140 0.000 0.984 23 E CA 0.927 57.335 56.400 0.014 0.000 0.806 23 E CB -0.205 29.504 29.700 0.014 0.000 0.750 23 E HN 0.523 nan 8.360 nan 0.000 0.458 24 Y N 0.683 120.913 120.300 -0.117 0.000 2.263 24 Y HA 0.016 4.570 4.550 0.008 0.000 0.292 24 Y C 2.541 178.420 175.900 -0.036 0.000 1.130 24 Y CA 0.687 58.703 58.100 -0.140 0.000 1.179 24 Y CB -1.337 37.002 38.460 -0.202 0.000 0.998 24 Y HN 0.043 nan 8.280 nan 0.000 0.532 25 G N 0.330 109.220 108.800 0.151 0.000 2.545 25 G HA2 -0.287 3.677 3.960 0.007 0.000 0.217 25 G HA3 -0.287 3.677 3.960 0.007 0.000 0.217 25 G C 2.039 176.975 174.900 0.060 0.000 1.218 25 G CA 1.897 47.060 45.100 0.105 0.000 0.787 25 G HN 0.446 nan 8.290 nan 0.000 0.571 26 A N 0.599 123.454 122.820 0.059 0.000 1.903 26 A HA -0.199 4.126 4.320 0.007 0.000 0.219 26 A C 2.224 179.834 177.584 0.044 0.000 1.191 26 A CA 2.376 54.445 52.037 0.053 0.000 0.638 26 A CB -0.688 18.340 19.000 0.046 0.000 0.823 26 A HN 0.541 nan 8.150 nan 0.000 0.451 27 E N -0.451 119.785 120.200 0.060 0.000 2.110 27 E HA -0.112 4.242 4.350 0.007 0.000 0.193 27 E C 2.181 178.785 176.600 0.007 0.000 0.988 27 E CA 0.972 57.404 56.400 0.053 0.000 0.804 27 E CB -0.261 29.478 29.700 0.065 0.000 0.745 27 E HN 0.562 nan 8.360 nan 0.000 0.458 28 A N 1.086 123.904 122.820 -0.003 0.000 1.902 28 A HA -0.168 4.157 4.320 0.007 0.000 0.217 28 A C 2.197 179.712 177.584 -0.117 0.000 1.181 28 A CA 1.150 53.164 52.037 -0.038 0.000 0.623 28 A CB -0.662 18.338 19.000 -0.001 0.000 0.818 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 L N -0.921 120.203 121.223 -0.165 0.000 2.017 29 L HA -0.213 4.131 4.340 0.007 0.000 0.208 29 L C 2.710 179.268 176.870 -0.520 0.000 1.073 29 L CA 1.884 56.459 54.840 -0.442 0.000 0.745 29 L CB -0.493 41.385 42.059 -0.302 0.000 0.894 29 L HN 0.598 nan 8.230 nan 0.000 0.432 30 E N 0.349 120.458 120.200 -0.151 0.000 2.085 30 E HA -0.259 4.096 4.350 0.007 0.000 0.194 30 E C 2.325 178.923 176.600 -0.004 0.000 0.994 30 E CA 1.297 57.712 56.400 0.024 0.000 0.801 30 E CB 0.102 29.873 29.700 0.118 0.000 0.743 30 E HN 0.397 nan 8.360 nan 0.000 0.453 31 R N -0.142 120.331 120.500 -0.046 0.000 2.092 31 R HA -0.066 4.278 4.340 0.007 0.000 0.231 31 R C 2.524 178.808 176.300 -0.028 0.000 1.119 31 R CA 1.422 57.502 56.100 -0.033 0.000 0.970 31 R CB -0.295 29.982 30.300 -0.039 0.000 0.864 31 R HN 0.319 nan 8.270 nan 0.000 0.440 32 M N 0.158 119.711 119.600 -0.079 0.000 2.086 32 M HA -0.145 4.339 4.480 0.007 0.000 0.261 32 M C 1.303 177.643 176.300 0.067 0.000 1.067 32 M CA 1.751 57.064 55.300 0.021 0.000 1.116 32 M CB 0.006 32.518 32.600 -0.147 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.604 120.597 119.950 0.072 0.000 2.171 33 F HA -0.167 4.364 4.527 0.007 0.000 0.300 33 F C 2.093 177.912 175.800 0.032 0.000 1.090 33 F CA 1.183 59.212 58.000 0.049 0.000 1.293 33 F CB -1.042 37.961 39.000 0.004 0.000 1.013 33 F HN 0.163 nan 8.300 nan 0.000 0.486 34 L N -1.538 119.781 121.223 0.160 0.000 2.127 34 L HA -0.111 4.233 4.340 0.007 0.000 0.203 34 L C 2.368 179.201 176.870 -0.060 0.000 1.080 34 L CA 0.983 55.855 54.840 0.053 0.000 0.768 34 L CB -0.590 41.488 42.059 0.031 0.000 0.924 34 L HN 0.003 nan 8.230 nan 0.000 0.444 35 S N -0.697 114.892 115.700 -0.185 0.000 2.395 35 S HA 0.049 4.524 4.470 0.007 0.000 0.225 35 S C 0.364 174.510 174.600 -0.758 0.000 1.027 35 S CA 0.773 58.632 58.200 -0.568 0.000 0.965 35 S CB 0.045 62.722 63.200 -0.872 0.000 0.812 35 S HN 0.200 nan 8.310 nan 0.000 0.482 36 F N 1.398 121.403 119.950 0.092 0.000 2.564 36 F HA 0.374 4.905 4.527 0.008 0.000 0.361 36 F C -2.094 173.791 175.800 0.142 0.000 1.161 36 F CA -2.189 55.871 58.000 0.100 0.000 1.198 36 F CB 1.249 40.304 39.000 0.090 0.000 1.424 36 F HN -0.037 nan 8.300 nan 0.000 0.517 37 P HA -0.170 nan 4.420 nan 0.000 0.223 37 P C 1.605 179.021 177.300 0.193 0.000 1.144 37 P CA 1.492 64.704 63.100 0.185 0.000 0.783 37 P CB -0.191 31.572 31.700 0.106 0.000 0.771 38 T N -2.862 111.817 114.554 0.208 0.000 2.915 38 T HA -0.129 4.226 4.350 0.007 0.000 0.269 38 T C 1.758 176.601 174.700 0.238 0.000 1.071 38 T CA 1.911 64.116 62.100 0.175 0.000 1.132 38 T CB -1.787 67.173 68.868 0.154 0.000 0.878 38 T HN 0.253 nan 8.240 nan 0.000 0.479 39 T N 0.163 114.923 114.554 0.344 0.000 2.962 39 T HA 0.022 4.377 4.350 0.007 0.000 0.270 39 T C 1.781 176.828 174.700 0.578 0.000 1.088 39 T CA 0.698 63.090 62.100 0.486 0.000 1.127 39 T CB -0.509 68.618 68.868 0.431 0.000 0.883 39 T HN 0.463 nan 8.240 nan 0.000 0.493 40 K N 1.320 121.942 120.400 0.370 0.000 2.362 40 K HA -0.056 4.269 4.320 0.007 0.000 0.200 40 K C 2.596 179.269 176.600 0.120 0.000 1.046 40 K CA 1.489 57.866 56.287 0.150 0.000 0.952 40 K CB -0.477 32.001 32.500 -0.037 0.000 0.753 40 K HN 0.695 nan 8.250 nan 0.000 0.466 41 T N -1.691 112.896 114.554 0.054 0.000 2.977 41 T HA -0.171 4.183 4.350 0.007 0.000 0.271 41 T C 1.371 175.890 174.700 -0.302 0.000 1.105 41 T CA 0.973 62.975 62.100 -0.163 0.000 1.116 41 T CB -0.300 68.399 68.868 -0.281 0.000 0.878 41 T HN 0.224 nan 8.240 nan 0.000 0.509 42 Y N -0.197 120.098 120.300 -0.009 0.000 2.457 42 Y HA 0.455 5.010 4.550 0.008 0.000 0.263 42 Y C 0.313 175.835 175.900 -0.629 0.000 1.164 42 Y CA -1.049 56.867 58.100 -0.307 0.000 1.274 42 Y CB 0.222 38.421 38.460 -0.435 0.000 1.097 42 Y HN 0.239 nan 8.280 nan 0.000 0.523 43 F N 0.007 119.905 119.950 -0.087 0.000 2.688 43 F HA 0.336 4.867 4.527 0.007 0.000 0.376 43 F C -1.778 173.901 175.800 -0.202 0.000 1.428 43 F CA -2.124 55.668 58.000 -0.347 0.000 1.156 43 F CB 0.526 39.114 39.000 -0.687 0.000 1.141 43 F HN -0.122 nan 8.300 nan 0.000 0.521 44 P HA -0.200 nan 4.420 nan 0.000 0.220 44 P C 1.172 178.563 177.300 0.153 0.000 1.148 44 P CA 1.669 64.822 63.100 0.088 0.000 0.803 44 P CB -0.150 31.582 31.700 0.053 0.000 0.782 45 H N -2.591 116.531 119.070 0.087 0.000 2.539 45 H HA 0.252 4.812 4.556 0.007 0.000 0.267 45 H C 0.311 175.840 175.328 0.335 0.000 0.982 45 H CA -0.555 55.591 56.048 0.163 0.000 1.146 45 H CB -1.105 28.749 29.762 0.153 0.000 1.382 45 H HN 0.142 nan 8.280 nan 0.000 0.577 46 F N 1.062 120.831 119.950 -0.301 0.000 2.497 46 F HA 0.220 4.750 4.527 0.006 0.000 0.331 46 F C 0.235 175.950 175.800 -0.143 0.000 1.060 46 F CA -1.435 56.413 58.000 -0.254 0.000 0.989 46 F CB 1.689 40.528 39.000 -0.269 0.000 1.245 46 F HN -0.015 nan 8.300 nan 0.000 0.486 47 D N 2.400 122.816 120.400 0.027 0.000 2.359 47 D HA 0.212 4.856 4.640 0.007 0.000 0.230 47 D C 0.116 176.410 176.300 -0.009 0.000 1.118 47 D CA 0.020 54.013 54.000 -0.013 0.000 0.844 47 D CB 0.763 41.538 40.800 -0.041 0.000 1.059 47 D HN 0.417 nan 8.370 nan 0.000 0.493 48 L N 2.569 123.769 121.223 -0.038 0.000 2.611 48 L HA 0.093 4.437 4.340 0.007 0.000 0.229 48 L C 0.952 177.824 176.870 0.003 0.000 1.137 48 L CA -0.233 54.557 54.840 -0.084 0.000 0.901 48 L CB -0.444 41.446 42.059 -0.281 0.000 1.098 48 L HN 0.333 nan 8.230 nan 0.000 0.456 49 S N -1.731 113.976 115.700 0.013 0.000 2.579 49 S HA 0.003 4.478 4.470 0.007 0.000 0.275 49 S C 0.063 174.703 174.600 0.067 0.000 1.345 49 S CA -0.510 57.718 58.200 0.047 0.000 1.031 49 S CB 0.526 63.745 63.200 0.031 0.000 0.892 49 S HN 0.325 nan 8.310 nan 0.000 0.529 50 H N 1.268 120.359 119.070 0.035 0.000 3.070 50 H HA 0.359 4.920 4.556 0.008 0.000 0.313 50 H C 1.585 176.932 175.328 0.032 0.000 0.997 50 H CA 1.509 57.581 56.048 0.041 0.000 1.438 50 H CB -0.409 29.372 29.762 0.031 0.000 1.455 50 H HN 1.251 nan 8.280 nan 0.000 0.575 51 G N 3.657 112.049 108.800 -0.680 0.000 2.160 51 G HA2 -0.316 3.648 3.960 0.007 0.000 0.251 51 G HA3 -0.316 3.648 3.960 0.007 0.000 0.251 51 G C 0.315 175.104 174.900 -0.185 0.000 1.008 51 G CA 0.506 45.325 45.100 -0.468 0.000 0.724 51 G HN 1.090 nan 8.290 nan 0.000 0.514 52 S N -0.524 115.104 115.700 -0.119 0.000 2.549 52 S HA 0.628 5.103 4.470 0.007 0.000 0.283 52 S C 1.741 176.288 174.600 -0.088 0.000 1.320 52 S CA 0.557 58.709 58.200 -0.081 0.000 1.058 52 S CB 1.730 64.894 63.200 -0.060 0.000 0.882 52 S HN 1.737 nan 8.310 nan 0.000 0.498 53 A N 2.958 125.722 122.820 -0.093 0.000 2.019 53 A HA -0.086 4.238 4.320 0.007 0.000 0.219 53 A C 2.289 179.796 177.584 -0.128 0.000 1.164 53 A CA 1.421 53.405 52.037 -0.089 0.000 0.644 53 A CB -0.739 18.217 19.000 -0.075 0.000 0.805 53 A HN 0.949 nan 8.150 nan 0.000 0.449 54 Q N -0.655 119.010 119.800 -0.226 0.000 2.079 54 Q HA -0.099 4.246 4.340 0.007 0.000 0.200 54 Q C 2.144 177.964 176.000 -0.300 0.000 0.974 54 Q CA 1.631 57.144 55.803 -0.483 0.000 0.840 54 Q CB -0.216 27.971 28.738 -0.917 0.000 0.898 54 Q HN 0.514 nan 8.270 nan 0.000 0.430 55 V N 1.161 121.028 119.914 -0.078 0.000 2.307 55 V HA -0.269 3.855 4.120 0.007 0.000 0.245 55 V C 2.111 178.286 176.094 0.134 0.000 1.045 55 V CA 1.695 64.099 62.300 0.174 0.000 1.024 55 V CB -0.468 31.467 31.823 0.186 0.000 0.651 55 V HN 0.288 nan 8.190 nan 0.000 0.449 56 K N 0.237 120.658 120.400 0.036 0.000 2.001 56 K HA -0.187 4.138 4.320 0.007 0.000 0.214 56 K C 2.276 178.906 176.600 0.050 0.000 1.050 56 K CA 1.795 58.096 56.287 0.024 0.000 0.934 56 K CB -0.869 31.621 32.500 -0.016 0.000 0.718 56 K HN 0.549 nan 8.250 nan 0.000 0.443 57 G N 0.170 108.992 108.800 0.037 0.000 2.440 57 G HA2 -0.320 3.644 3.960 0.007 0.000 0.218 57 G HA3 -0.320 3.644 3.960 0.007 0.000 0.218 57 G C 1.328 176.312 174.900 0.141 0.000 1.154 57 G CA 1.518 46.654 45.100 0.059 0.000 0.767 57 G HN 0.407 nan 8.290 nan 0.000 0.552 58 H N 0.713 119.858 119.070 0.125 0.000 2.389 58 H HA 0.048 4.607 4.556 0.006 0.000 0.299 58 H C 2.654 178.089 175.328 0.178 0.000 1.081 58 H CA 1.705 57.899 56.048 0.243 0.000 1.345 58 H CB -0.524 29.532 29.762 0.490 0.000 1.393 58 H HN 0.225 nan 8.280 nan 0.000 0.520 59 G N 0.494 109.347 108.800 0.088 0.000 2.440 59 G HA2 -0.356 3.609 3.960 0.007 0.000 0.218 59 G HA3 -0.356 3.609 3.960 0.007 0.000 0.218 59 G C 1.722 176.627 174.900 0.009 0.000 1.154 59 G CA 0.920 46.032 45.100 0.020 0.000 0.767 59 G HN 0.488 nan 8.290 nan 0.000 0.552 60 K N 0.570 120.987 120.400 0.027 0.000 2.009 60 K HA -0.130 4.194 4.320 0.007 0.000 0.210 60 K C 2.483 179.103 176.600 0.033 0.000 1.049 60 K CA 1.683 57.988 56.287 0.030 0.000 0.929 60 K CB -0.225 32.293 32.500 0.030 0.000 0.714 60 K HN 0.217 nan 8.250 nan 0.000 0.440 61 K N 0.161 120.574 120.400 0.022 0.000 2.044 61 K HA -0.158 4.167 4.320 0.007 0.000 0.210 61 K C 2.018 178.617 176.600 -0.002 0.000 1.049 61 K CA 1.903 58.205 56.287 0.025 0.000 0.927 61 K CB -0.219 32.315 32.500 0.056 0.000 0.713 61 K HN 0.006 nan 8.250 nan 0.000 0.443 62 V N 0.985 120.848 119.914 -0.085 0.000 2.295 62 V HA -0.268 3.856 4.120 0.007 0.000 0.246 62 V C 2.284 178.410 176.094 0.053 0.000 1.049 62 V CA 2.008 64.280 62.300 -0.047 0.000 1.024 62 V CB -0.772 30.981 31.823 -0.118 0.000 0.648 62 V HN 0.414 nan 8.190 nan 0.000 0.447 63 A N 0.305 123.187 122.820 0.102 0.000 1.865 63 A HA -0.298 4.027 4.320 0.007 0.000 0.217 63 A C 1.966 179.688 177.584 0.229 0.000 1.191 63 A CA 2.271 54.455 52.037 0.244 0.000 0.623 63 A CB -0.870 18.258 19.000 0.213 0.000 0.826 63 A HN 0.539 nan 8.150 nan 0.000 0.444 64 D N 0.038 120.525 120.400 0.145 0.000 2.158 64 D HA -0.108 4.536 4.640 0.007 0.000 0.197 64 D C 2.095 178.454 176.300 0.098 0.000 0.995 64 D CA 1.657 55.732 54.000 0.125 0.000 0.846 64 D CB -0.422 40.430 40.800 0.086 0.000 0.941 64 D HN 0.474 nan 8.370 nan 0.000 0.456 65 A N 0.202 123.064 122.820 0.069 0.000 1.929 65 A HA -0.039 4.286 4.320 0.007 0.000 0.216 65 A C 2.325 179.909 177.584 0.001 0.000 1.176 65 A CA 0.562 52.621 52.037 0.037 0.000 0.628 65 A CB -0.567 18.455 19.000 0.036 0.000 0.816 65 A HN 0.193 nan 8.150 nan 0.000 0.444 66 L N -0.644 120.563 121.223 -0.027 0.000 2.046 66 L HA -0.162 4.183 4.340 0.007 0.000 0.208 66 L C 2.794 179.505 176.870 -0.265 0.000 1.077 66 L CA 1.797 56.531 54.840 -0.177 0.000 0.747 66 L CB -0.911 40.973 42.059 -0.291 0.000 0.896 66 L HN 0.358 nan 8.230 nan 0.000 0.432 67 T N -0.604 113.882 114.554 -0.113 0.000 2.652 67 T HA -0.228 4.127 4.350 0.007 0.000 0.267 67 T C 1.668 176.399 174.700 0.051 0.000 1.039 67 T CA 1.927 64.043 62.100 0.026 0.000 1.153 67 T CB -0.382 68.662 68.868 0.293 0.000 0.863 67 T HN 0.281 nan 8.240 nan 0.000 0.428 68 N N 1.300 120.054 118.700 0.090 0.000 2.149 68 N HA -0.064 4.680 4.740 0.007 0.000 0.188 68 N C 1.805 177.451 175.510 0.227 0.000 1.019 68 N CA 1.429 54.574 53.050 0.159 0.000 0.857 68 N CB -0.394 38.145 38.487 0.087 0.000 0.997 68 N HN 0.386 nan 8.380 nan 0.000 0.426 69 A N -0.437 122.454 122.820 0.119 0.000 1.968 69 A HA 0.002 4.327 4.320 0.007 0.000 0.217 69 A C 2.339 180.051 177.584 0.213 0.000 1.169 69 A CA 1.213 53.345 52.037 0.158 0.000 0.638 69 A CB -0.567 18.486 19.000 0.090 0.000 0.812 69 A HN 0.177 nan 8.150 nan 0.000 0.446 70 V N -0.223 119.736 119.914 0.075 0.000 2.379 70 V HA -0.185 3.939 4.120 0.007 0.000 0.245 70 V C 3.022 179.090 176.094 -0.043 0.000 1.044 70 V CA 1.726 63.961 62.300 -0.108 0.000 1.036 70 V CB -1.085 30.558 31.823 -0.301 0.000 0.664 70 V HN 0.582 nan 8.190 nan 0.000 0.453 71 A N -0.388 122.430 122.820 -0.003 0.000 1.933 71 A HA -0.198 4.127 4.320 0.007 0.000 0.218 71 A C 1.525 178.924 177.584 -0.309 0.000 1.175 71 A CA 1.751 53.720 52.037 -0.114 0.000 0.628 71 A CB -0.546 18.413 19.000 -0.067 0.000 0.814 71 A HN 0.747 nan 8.150 nan 0.000 0.444 72 H N -1.927 117.154 119.070 0.019 0.000 2.481 72 H HA 0.359 4.922 4.556 0.012 0.000 0.273 72 H C 1.023 176.373 175.328 0.036 0.000 1.145 72 H CA -0.092 55.970 56.048 0.022 0.000 0.964 72 H CB 0.197 29.971 29.762 0.020 0.000 1.722 72 H HN 0.107 nan 8.280 nan 0.000 0.573 73 V N 0.229 120.200 119.914 0.094 0.000 2.546 73 V HA -0.272 3.852 4.120 0.007 0.000 0.254 73 V C 1.408 177.555 176.094 0.089 0.000 1.076 73 V CA 2.187 64.551 62.300 0.107 0.000 1.087 73 V CB 0.039 31.877 31.823 0.024 0.000 0.674 73 V HN 0.603 nan 8.190 nan 0.000 0.470 74 D N -0.861 119.577 120.400 0.063 0.000 2.249 74 D HA -0.042 4.602 4.640 0.007 0.000 0.205 74 D C 1.014 177.349 176.300 0.059 0.000 0.962 74 D CA 1.096 55.124 54.000 0.048 0.000 0.860 74 D CB 0.091 40.907 40.800 0.026 0.000 0.955 74 D HN 0.485 nan 8.370 nan 0.000 0.505 75 D N -0.369 120.086 120.400 0.092 0.000 2.891 75 D HA 0.158 4.802 4.640 0.007 0.000 0.332 75 D C 1.570 177.910 176.300 0.066 0.000 1.369 75 D CA -0.116 53.933 54.000 0.081 0.000 0.827 75 D CB 0.089 40.955 40.800 0.110 0.000 1.141 75 D HN -0.120 nan 8.370 nan 0.000 0.464 76 M N 0.202 119.835 119.600 0.054 0.000 2.073 76 M HA -0.113 4.371 4.480 0.007 0.000 0.258 76 M C -0.720 175.566 176.300 -0.025 0.000 1.070 76 M CA 1.926 57.236 55.300 0.017 0.000 1.103 76 M CB -1.373 31.227 32.600 0.000 0.000 1.321 76 M HN 0.094 nan 8.290 nan 0.000 0.405 77 P HA -0.150 nan 4.420 nan 0.000 0.216 77 P C 0.585 177.866 177.300 -0.032 0.000 1.154 77 P CA 1.615 64.693 63.100 -0.036 0.000 0.865 77 P CB -0.213 31.471 31.700 -0.026 0.000 0.789 78 N N -1.317 117.369 118.700 -0.023 0.000 2.290 78 N HA 0.024 4.768 4.740 0.007 0.000 0.179 78 N C 1.739 177.209 175.510 -0.067 0.000 1.016 78 N CA 0.915 53.947 53.050 -0.030 0.000 0.871 78 N CB -0.642 37.840 38.487 -0.010 0.000 0.987 78 N HN -0.028 nan 8.380 nan 0.000 0.431 79 A N 0.310 123.070 122.820 -0.100 0.000 1.972 79 A HA -0.003 4.321 4.320 0.007 0.000 0.219 79 A C 1.453 178.952 177.584 -0.142 0.000 1.169 79 A CA 1.060 52.962 52.037 -0.225 0.000 0.635 79 A CB -0.373 18.420 19.000 -0.345 0.000 0.810 79 A HN 0.244 nan 8.150 nan 0.000 0.446 80 L N 0.236 121.408 121.223 -0.083 0.000 2.818 80 L HA 0.073 4.418 4.340 0.007 0.000 0.243 80 L C 2.203 179.054 176.870 -0.031 0.000 1.185 80 L CA 0.499 55.306 54.840 -0.056 0.000 0.988 80 L CB 0.012 42.031 42.059 -0.067 0.000 1.292 80 L HN 0.474 nan 8.230 nan 0.000 0.519 81 S N 1.287 116.969 115.700 -0.029 0.000 2.369 81 S HA -0.330 4.144 4.470 0.007 0.000 0.225 81 S C 2.221 176.830 174.600 0.015 0.000 1.043 81 S CA 1.462 59.657 58.200 -0.008 0.000 1.074 81 S CB -0.407 62.789 63.200 -0.006 0.000 0.962 81 S HN 0.405 nan 8.310 nan 0.000 0.433 82 A N 1.534 124.366 122.820 0.019 0.000 1.908 82 A HA 0.045 4.369 4.320 0.007 0.000 0.218 82 A C 2.343 179.968 177.584 0.067 0.000 1.181 82 A CA 1.727 53.788 52.037 0.040 0.000 0.627 82 A CB -0.937 18.083 19.000 0.033 0.000 0.818 82 A HN 0.517 nan 8.150 nan 0.000 0.445 83 L N -0.061 121.207 121.223 0.074 0.000 2.093 83 L HA -0.117 4.227 4.340 0.007 0.000 0.208 83 L C 2.791 179.776 176.870 0.192 0.000 1.085 83 L CA 1.890 56.821 54.840 0.151 0.000 0.755 83 L CB -0.258 41.872 42.059 0.118 0.000 0.904 83 L HN 0.350 nan 8.230 nan 0.000 0.435 84 S N -0.822 114.923 115.700 0.075 0.000 2.383 84 S HA -0.171 4.303 4.470 0.007 0.000 0.227 84 S C 1.528 176.148 174.600 0.033 0.000 1.026 84 S CA 1.154 59.379 58.200 0.042 0.000 0.981 84 S CB -0.338 62.851 63.200 -0.018 0.000 0.818 84 S HN 0.434 nan 8.310 nan 0.000 0.472 85 D N 1.533 121.948 120.400 0.027 0.000 2.078 85 D HA -0.052 4.592 4.640 0.007 0.000 0.193 85 D C 1.996 178.283 176.300 -0.021 0.000 0.990 85 D CA 0.736 54.739 54.000 0.004 0.000 0.827 85 D CB -0.631 40.228 40.800 0.099 0.000 0.975 85 D HN 0.231 nan 8.370 nan 0.000 0.451 86 L N 0.637 121.890 121.223 0.051 0.000 1.997 86 L HA -0.260 4.085 4.340 0.007 0.000 0.216 86 L C 2.147 178.980 176.870 -0.062 0.000 1.074 86 L CA 2.049 56.894 54.840 0.007 0.000 0.763 86 L CB -0.701 41.368 42.059 0.017 0.000 0.890 86 L HN 0.107 nan 8.230 nan 0.000 0.434 87 H N -0.649 118.437 119.070 0.026 0.000 2.357 87 H HA 0.017 4.576 4.556 0.005 0.000 0.301 87 H C 2.152 177.417 175.328 -0.105 0.000 1.082 87 H CA 1.565 57.664 56.048 0.085 0.000 1.342 87 H CB -0.439 29.504 29.762 0.302 0.000 1.389 87 H HN 0.547 nan 8.280 nan 0.000 0.511 88 A N 0.267 123.003 122.820 -0.140 0.000 1.897 88 A HA -0.147 4.177 4.320 0.007 0.000 0.215 88 A C 1.460 178.694 177.584 -0.583 0.000 1.181 88 A CA 1.613 53.284 52.037 -0.610 0.000 0.620 88 A CB -0.178 18.484 19.000 -0.564 0.000 0.821 88 A HN 0.462 nan 8.150 nan 0.000 0.443 89 H N -1.724 117.271 119.070 -0.125 0.000 2.654 89 H HA 0.186 4.745 4.556 0.003 0.000 0.264 89 H C 1.722 176.991 175.328 -0.097 0.000 0.954 89 H CA 1.264 57.249 56.048 -0.105 0.000 1.199 89 H CB 0.346 30.073 29.762 -0.058 0.000 1.446 89 H HN 0.646 nan 8.280 nan 0.000 0.516 90 K N 0.560 120.946 120.400 -0.023 0.000 2.324 90 K HA 0.258 4.582 4.320 0.007 0.000 0.222 90 K C 2.185 178.731 176.600 -0.090 0.000 1.107 90 K CA 0.724 56.983 56.287 -0.048 0.000 0.873 90 K CB 0.191 32.662 32.500 -0.048 0.000 1.270 90 K HN -0.014 nan 8.250 nan 0.000 0.456 91 A N 1.444 124.182 122.820 -0.136 0.000 1.883 91 A HA -0.093 4.231 4.320 0.007 0.000 0.217 91 A C 0.659 178.206 177.584 -0.061 0.000 1.186 91 A CA 1.772 53.721 52.037 -0.147 0.000 0.624 91 A CB -0.592 18.228 19.000 -0.301 0.000 0.822 91 A HN 0.575 nan 8.150 nan 0.000 0.444 92 R N -1.739 118.709 120.500 -0.087 0.000 3.333 92 R HA -0.130 4.215 4.340 0.007 0.000 0.256 92 R C -0.685 175.685 176.300 0.115 0.000 1.010 92 R CA 0.336 56.375 56.100 -0.101 0.000 0.680 92 R CB -2.255 27.986 30.300 -0.098 0.000 1.102 92 R HN 0.309 nan 8.270 nan 0.000 0.440 93 V N 0.843 120.851 119.914 0.156 0.000 2.655 93 V HA -0.011 4.113 4.120 0.007 0.000 0.300 93 V C 1.234 177.496 176.094 0.279 0.000 1.044 93 V CA -0.041 62.205 62.300 -0.092 0.000 1.095 93 V CB 1.112 32.729 31.823 -0.345 0.000 0.952 93 V HN 0.202 nan 8.190 nan 0.000 0.485 94 D N 5.569 126.111 120.400 0.236 0.000 2.424 94 D HA 0.080 4.724 4.640 0.007 0.000 0.244 94 D C -1.624 174.822 176.300 0.243 0.000 1.134 94 D CA -1.346 52.827 54.000 0.290 0.000 0.881 94 D CB 1.965 42.922 40.800 0.262 0.000 1.191 94 D HN 0.258 nan 8.370 nan 0.000 0.445 95 P HA -0.154 nan 4.420 nan 0.000 0.218 95 P C 1.514 178.907 177.300 0.154 0.000 1.146 95 P CA 0.532 63.712 63.100 0.133 0.000 0.813 95 P CB 0.307 31.949 31.700 -0.096 0.000 0.778 96 V N -0.341 119.629 119.914 0.094 0.000 2.469 96 V HA -0.276 3.849 4.120 0.007 0.000 0.251 96 V C 1.730 177.833 176.094 0.015 0.000 1.064 96 V CA 2.127 64.452 62.300 0.041 0.000 1.066 96 V CB -1.537 30.305 31.823 0.031 0.000 0.667 96 V HN 0.190 nan 8.190 nan 0.000 0.461 97 N N -0.086 118.622 118.700 0.013 0.000 2.289 97 N HA -0.114 4.630 4.740 0.007 0.000 0.184 97 N C 1.566 176.973 175.510 -0.172 0.000 1.016 97 N CA 1.173 54.158 53.050 -0.108 0.000 0.872 97 N CB -0.341 38.033 38.487 -0.189 0.000 0.973 97 N HN 0.472 nan 8.380 nan 0.000 0.433 98 F N 1.323 121.208 119.950 -0.109 0.000 2.234 98 F HA -0.051 4.480 4.527 0.007 0.000 0.299 98 F C 1.984 177.722 175.800 -0.104 0.000 1.087 98 F CA 0.901 58.830 58.000 -0.119 0.000 1.340 98 F CB -0.071 38.831 39.000 -0.164 0.000 1.031 98 F HN -0.027 nan 8.300 nan 0.000 0.500 99 K N 0.305 120.731 120.400 0.042 0.000 2.148 99 K HA -0.097 4.227 4.320 0.007 0.000 0.204 99 K C 1.905 178.460 176.600 -0.074 0.000 1.050 99 K CA 1.138 57.414 56.287 -0.017 0.000 0.942 99 K CB -0.321 32.148 32.500 -0.051 0.000 0.724 99 K HN 0.315 nan 8.250 nan 0.000 0.446 100 L N 0.826 121.941 121.223 -0.180 0.000 2.072 100 L HA -0.112 4.232 4.340 0.007 0.000 0.205 100 L C 2.449 179.277 176.870 -0.071 0.000 1.079 100 L CA 0.833 55.482 54.840 -0.318 0.000 0.752 100 L CB -0.461 41.262 42.059 -0.561 0.000 0.906 100 L HN 0.186 nan 8.230 nan 0.000 0.436 101 L N -0.632 120.554 121.223 -0.063 0.000 2.056 101 L HA -0.184 4.161 4.340 0.007 0.000 0.207 101 L C 2.724 179.608 176.870 0.024 0.000 1.078 101 L CA 1.228 56.049 54.840 -0.031 0.000 0.749 101 L CB -0.070 41.942 42.059 -0.079 0.000 0.901 101 L HN 0.259 nan 8.230 nan 0.000 0.433 102 S N -0.999 114.725 115.700 0.039 0.000 2.353 102 S HA -0.309 4.166 4.470 0.007 0.000 0.222 102 S C 1.800 176.469 174.600 0.116 0.000 1.035 102 S CA 1.780 60.024 58.200 0.074 0.000 1.025 102 S CB -0.476 62.765 63.200 0.068 0.000 0.902 102 S HN 0.648 nan 8.310 nan 0.000 0.440 103 H N 0.401 119.497 119.070 0.043 0.000 2.319 103 H HA -0.101 4.459 4.556 0.007 0.000 0.299 103 H C 2.134 177.510 175.328 0.080 0.000 1.092 103 H CA 1.968 58.061 56.048 0.076 0.000 1.302 103 H CB -0.768 29.041 29.762 0.077 0.000 1.373 103 H HN 0.380 nan 8.280 nan 0.000 0.497 104 C N -0.037 119.255 119.300 -0.014 0.000 2.419 104 C HA -0.051 4.413 4.460 0.007 0.000 0.281 104 C C 2.722 177.659 174.990 -0.088 0.000 1.336 104 C CA 0.536 59.507 59.018 -0.077 0.000 1.770 104 C CB -1.124 26.645 27.740 0.047 0.000 1.929 104 C HN 0.556 nan 8.230 nan 0.000 0.509 105 L N 0.176 121.386 121.223 -0.021 0.000 2.072 105 L HA 0.028 4.372 4.340 0.007 0.000 0.205 105 L C 2.305 179.170 176.870 -0.007 0.000 1.079 105 L CA 1.561 56.421 54.840 0.033 0.000 0.752 105 L CB -1.088 41.034 42.059 0.105 0.000 0.906 105 L HN 0.304 nan 8.230 nan 0.000 0.436 106 L N -1.826 119.378 121.223 -0.033 0.000 1.994 106 L HA -0.233 4.112 4.340 0.007 0.000 0.208 106 L C 2.467 179.127 176.870 -0.351 0.000 1.071 106 L CA 1.074 55.857 54.840 -0.095 0.000 0.745 106 L CB -0.695 41.376 42.059 0.020 0.000 0.892 106 L HN 0.040 nan 8.230 nan 0.000 0.431 107 V N -0.239 119.466 119.914 -0.347 0.000 2.278 107 V HA -0.360 3.765 4.120 0.007 0.000 0.251 107 V C 2.567 178.462 176.094 -0.332 0.000 1.062 107 V CA 2.543 64.621 62.300 -0.370 0.000 1.038 107 V CB -0.988 30.624 31.823 -0.351 0.000 0.646 107 V HN 0.527 nan 8.190 nan 0.000 0.447 108 T N 0.076 114.486 114.554 -0.240 0.000 2.746 108 T HA -0.127 4.227 4.350 0.007 0.000 0.267 108 T C 1.860 176.408 174.700 -0.253 0.000 1.039 108 T CA 1.514 63.502 62.100 -0.186 0.000 1.142 108 T CB -0.265 68.527 68.868 -0.127 0.000 0.866 108 T HN 0.310 nan 8.240 nan 0.000 0.444 109 L N 0.513 121.567 121.223 -0.282 0.000 2.109 109 L HA -0.017 4.327 4.340 0.007 0.000 0.207 109 L C 3.070 179.673 176.870 -0.444 0.000 1.086 109 L CA 0.983 55.662 54.840 -0.269 0.000 0.760 109 L CB -0.703 41.315 42.059 -0.068 0.000 0.910 109 L HN 0.250 nan 8.230 nan 0.000 0.437 110 A N 0.369 122.695 122.820 -0.823 0.000 1.865 110 A HA -0.254 4.070 4.320 0.007 0.000 0.217 110 A C 2.484 179.799 177.584 -0.449 0.000 1.191 110 A CA 2.006 53.449 52.037 -0.990 0.000 0.623 110 A CB -0.819 17.502 19.000 -1.132 0.000 0.826 110 A HN 0.410 nan 8.150 nan 0.000 0.444 111 A N -2.136 120.442 122.820 -0.402 0.000 2.070 111 A HA -0.153 4.171 4.320 0.007 0.000 0.220 111 A C 1.935 179.223 177.584 -0.492 0.000 1.159 111 A CA 1.606 53.406 52.037 -0.395 0.000 0.656 111 A CB -0.642 18.109 19.000 -0.416 0.000 0.800 111 A HN 0.725 nan 8.150 nan 0.000 0.453 112 H N -2.130 116.733 119.070 -0.345 0.000 2.885 112 H HA 0.337 4.898 4.556 0.008 0.000 0.260 112 H C -0.147 175.071 175.328 -0.183 0.000 0.985 112 H CA 0.250 56.103 56.048 -0.325 0.000 1.210 112 H CB 0.530 29.897 29.762 -0.658 0.000 1.466 112 H HN 0.311 nan 8.280 nan 0.000 0.493 113 L N 2.993 124.188 121.223 -0.047 0.000 2.732 113 L HA 0.199 4.543 4.340 0.007 0.000 0.246 113 L C -1.705 175.195 176.870 0.049 0.000 1.407 113 L CA -1.353 53.502 54.840 0.025 0.000 0.861 113 L CB 1.489 43.590 42.059 0.070 0.000 1.161 113 L HN -0.055 nan 8.230 nan 0.000 0.510 114 P HA -0.271 nan 4.420 nan 0.000 0.213 114 P C 1.532 178.880 177.300 0.080 0.000 1.170 114 P CA 1.901 65.023 63.100 0.036 0.000 0.902 114 P CB 0.423 32.119 31.700 -0.007 0.000 0.789 115 A N 0.103 122.956 122.820 0.055 0.000 1.940 115 A HA -0.208 4.117 4.320 0.007 0.000 0.219 115 A C 1.993 179.620 177.584 0.071 0.000 1.176 115 A CA 2.057 54.126 52.037 0.053 0.000 0.631 115 A CB -1.205 17.816 19.000 0.036 0.000 0.814 115 A HN 0.205 nan 8.150 nan 0.000 0.446 116 E N -1.726 118.531 120.200 0.096 0.000 2.442 116 E HA 0.124 4.478 4.350 0.007 0.000 0.195 116 E C 0.281 176.974 176.600 0.154 0.000 1.030 116 E CA -0.069 56.395 56.400 0.106 0.000 0.869 116 E CB -0.100 29.662 29.700 0.104 0.000 0.857 116 E HN 0.545 nan 8.360 nan 0.000 0.505 117 F N 2.565 122.526 119.950 0.018 0.000 2.733 117 F HA 0.127 4.658 4.527 0.007 0.000 0.344 117 F C 0.439 176.265 175.800 0.043 0.000 1.179 117 F CA -0.564 57.449 58.000 0.021 0.000 1.316 117 F CB -0.544 38.445 39.000 -0.019 0.000 1.577 117 F HN -0.197 nan 8.300 nan 0.000 0.591 118 T N 0.004 114.483 114.554 -0.124 0.000 2.828 118 T HA 0.232 4.586 4.350 0.007 0.000 0.290 118 T C -1.521 173.039 174.700 -0.232 0.000 1.019 118 T CA -1.539 60.489 62.100 -0.120 0.000 1.031 118 T CB 1.330 70.165 68.868 -0.054 0.000 1.001 118 T HN 0.090 nan 8.240 nan 0.000 0.531 119 P HA -0.078 nan 4.420 nan 0.000 0.216 119 P C 1.611 178.830 177.300 -0.135 0.000 1.153 119 P CA 1.748 64.774 63.100 -0.122 0.000 0.858 119 P CB -0.305 31.355 31.700 -0.068 0.000 0.789 120 A N -0.973 121.788 122.820 -0.099 0.000 1.969 120 A HA -0.109 4.216 4.320 0.007 0.000 0.218 120 A C 2.282 179.822 177.584 -0.074 0.000 1.169 120 A CA 1.514 53.507 52.037 -0.075 0.000 0.635 120 A CB -1.520 17.451 19.000 -0.048 0.000 0.810 120 A HN 0.050 nan 8.150 nan 0.000 0.445 121 V N -0.707 119.146 119.914 -0.102 0.000 2.488 121 V HA -0.226 3.898 4.120 0.007 0.000 0.246 121 V C 2.342 178.374 176.094 -0.102 0.000 1.046 121 V CA 1.975 64.227 62.300 -0.080 0.000 1.053 121 V CB -1.005 30.782 31.823 -0.060 0.000 0.679 121 V HN 0.859 nan 8.190 nan 0.000 0.458 122 H N 0.449 119.244 119.070 -0.459 0.000 2.319 122 H HA -0.185 4.375 4.556 0.007 0.000 0.299 122 H C 2.260 177.515 175.328 -0.120 0.000 1.092 122 H CA 1.470 57.202 56.048 -0.527 0.000 1.302 122 H CB 0.132 29.430 29.762 -0.773 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.229 123.024 122.820 -0.042 0.000 1.877 123 A HA -0.176 4.148 4.320 0.007 0.000 0.216 123 A C 2.620 180.227 177.584 0.038 0.000 1.186 123 A CA 1.808 53.816 52.037 -0.048 0.000 0.620 123 A CB -0.887 18.061 19.000 -0.087 0.000 0.822 123 A HN 0.498 nan 8.150 nan 0.000 0.443 124 S N -0.176 115.548 115.700 0.040 0.000 2.356 124 S HA -0.112 4.363 4.470 0.007 0.000 0.223 124 S C 1.869 176.554 174.600 0.142 0.000 1.032 124 S CA 1.511 59.752 58.200 0.067 0.000 1.005 124 S CB -0.495 62.724 63.200 0.031 0.000 0.867 124 S HN 0.485 nan 8.310 nan 0.000 0.449 125 L N 1.020 122.349 121.223 0.177 0.000 2.046 125 L HA -0.184 4.160 4.340 0.007 0.000 0.208 125 L C 2.387 179.440 176.870 0.306 0.000 1.077 125 L CA 1.511 56.519 54.840 0.281 0.000 0.747 125 L CB -0.573 41.678 42.059 0.319 0.000 0.896 125 L HN 0.287 nan 8.230 nan 0.000 0.432 126 D N 0.171 120.725 120.400 0.257 0.000 2.092 126 D HA -0.211 4.434 4.640 0.007 0.000 0.193 126 D C 2.165 178.547 176.300 0.137 0.000 0.994 126 D CA 1.447 55.572 54.000 0.208 0.000 0.828 126 D CB 0.126 41.051 40.800 0.209 0.000 0.963 126 D HN 0.082 nan 8.370 nan 0.000 0.450 127 K N -0.950 119.524 120.400 0.123 0.000 2.152 127 K HA -0.140 4.185 4.320 0.007 0.000 0.206 127 K C 2.020 178.681 176.600 0.102 0.000 1.048 127 K CA 0.861 57.199 56.287 0.085 0.000 0.933 127 K CB -0.288 32.258 32.500 0.077 0.000 0.721 127 K HN 0.226 nan 8.250 nan 0.000 0.447 128 F N 1.555 121.511 119.950 0.009 0.000 2.113 128 F HA -0.107 4.423 4.527 0.006 0.000 0.297 128 F C 1.658 177.442 175.800 -0.027 0.000 1.103 128 F CA 1.240 59.231 58.000 -0.014 0.000 1.248 128 F CB -0.212 38.780 39.000 -0.013 0.000 0.999 128 F HN -0.137 nan 8.300 nan 0.000 0.475 129 L N -0.038 121.099 121.223 -0.144 0.000 2.141 129 L HA -0.122 4.223 4.340 0.007 0.000 0.209 129 L C 2.780 179.536 176.870 -0.190 0.000 1.094 129 L CA 0.988 55.687 54.840 -0.235 0.000 0.763 129 L CB -1.180 40.868 42.059 -0.018 0.000 0.908 129 L HN 0.264 nan 8.230 nan 0.000 0.437 130 A N -0.485 122.275 122.820 -0.100 0.000 1.902 130 A HA -0.183 4.141 4.320 0.007 0.000 0.217 130 A C 2.520 180.011 177.584 -0.155 0.000 1.181 130 A CA 2.048 54.029 52.037 -0.095 0.000 0.623 130 A CB -0.565 18.409 19.000 -0.044 0.000 0.818 130 A HN 0.357 nan 8.150 nan 0.000 0.443 131 S N -0.454 115.146 115.700 -0.168 0.000 2.368 131 S HA -0.130 4.345 4.470 0.007 0.000 0.225 131 S C 1.885 176.328 174.600 -0.260 0.000 1.030 131 S CA 1.402 59.495 58.200 -0.179 0.000 0.999 131 S CB -0.474 62.656 63.200 -0.117 0.000 0.844 131 S HN 0.330 nan 8.310 nan 0.000 0.459 132 V N 1.594 121.274 119.914 -0.390 0.000 2.407 132 V HA -0.163 3.961 4.120 0.007 0.000 0.248 132 V C 2.430 178.325 176.094 -0.332 0.000 1.055 132 V CA 1.827 63.887 62.300 -0.401 0.000 1.049 132 V CB -0.808 30.666 31.823 -0.583 0.000 0.662 132 V HN 0.423 nan 8.190 nan 0.000 0.455 133 S N -0.605 114.910 115.700 -0.309 0.000 2.356 133 S HA -0.204 4.271 4.470 0.007 0.000 0.223 133 S C 2.100 176.393 174.600 -0.512 0.000 1.032 133 S CA 1.949 59.909 58.200 -0.400 0.000 1.005 133 S CB -0.414 62.647 63.200 -0.232 0.000 0.867 133 S HN 0.665 nan 8.310 nan 0.000 0.449 134 T N 2.112 116.459 114.554 -0.345 0.000 2.684 134 T HA -0.086 4.268 4.350 0.007 0.000 0.267 134 T C 1.918 176.438 174.700 -0.300 0.000 1.036 134 T CA 1.345 63.267 62.100 -0.298 0.000 1.148 134 T CB -0.440 68.311 68.868 -0.195 0.000 0.863 134 T HN 0.161 nan 8.240 nan 0.000 0.436 135 V N 1.489 121.242 119.914 -0.269 0.000 2.295 135 V HA -0.092 4.032 4.120 0.007 0.000 0.246 135 V C 2.478 178.419 176.094 -0.255 0.000 1.049 135 V CA 1.412 63.581 62.300 -0.217 0.000 1.024 135 V CB -0.590 31.129 31.823 -0.174 0.000 0.648 135 V HN 0.462 nan 8.190 nan 0.000 0.447 136 L N 0.658 121.664 121.223 -0.362 0.000 2.353 136 L HA -0.109 4.235 4.340 0.007 0.000 0.220 136 L C 2.169 178.750 176.870 -0.482 0.000 1.133 136 L CA 1.984 56.575 54.840 -0.415 0.000 0.798 136 L CB -0.746 40.989 42.059 -0.540 0.000 0.922 136 L HN 0.641 nan 8.230 nan 0.000 0.445 137 T N -5.899 108.273 114.554 -0.637 0.000 3.085 137 T HA 0.044 4.399 4.350 0.007 0.000 0.264 137 T C 1.661 176.114 174.700 -0.411 0.000 1.019 137 T CA 0.369 61.975 62.100 -0.823 0.000 0.910 137 T CB 0.244 68.430 68.868 -1.137 0.000 1.059 137 T HN 0.270 nan 8.240 nan 0.000 0.542 138 S N 2.034 117.595 115.700 -0.231 0.000 2.423 138 S HA 0.038 4.513 4.470 0.007 0.000 0.231 138 S C 1.527 176.116 174.600 -0.019 0.000 1.014 138 S CA 0.265 58.395 58.200 -0.118 0.000 0.965 138 S CB -0.469 62.667 63.200 -0.107 0.000 0.785 138 S HN 0.552 nan 8.310 nan 0.000 0.495 139 K N -0.094 120.329 120.400 0.038 0.000 2.493 139 K HA 0.281 4.606 4.320 0.007 0.000 0.207 139 K C 0.373 177.040 176.600 0.111 0.000 1.033 139 K CA -0.223 56.100 56.287 0.059 0.000 1.161 139 K CB -0.091 32.407 32.500 -0.003 0.000 0.873 139 K HN 0.448 nan 8.250 nan 0.000 0.491 140 Y N 1.746 121.995 120.300 -0.084 0.000 2.293 140 Y HA -0.206 4.347 4.550 0.006 0.000 0.291 140 Y C 1.026 176.926 175.900 0.000 0.000 1.137 140 Y CA 0.599 58.667 58.100 -0.054 0.000 1.202 140 Y CB 0.355 38.784 38.460 -0.052 0.000 0.990 140 Y HN 0.160 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.156 56.100 0.093 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535