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 3odq_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 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 3.668 124.916 121.223 0.040 0.000 2.350 2 L HA 0.735 5.075 4.340 0.000 0.000 0.275 2 L C 0.846 177.742 176.870 0.044 0.000 1.099 2 L CA 0.686 55.559 54.840 0.055 0.000 0.808 2 L CB 1.750 43.862 42.059 0.087 0.000 1.149 2 L HN 0.981 nan 8.230 nan 0.000 0.442 3 S N 2.474 118.199 115.700 0.040 0.000 2.713 3 S HA 0.555 5.025 4.470 0.000 0.000 0.283 3 S C -2.029 172.590 174.600 0.032 0.000 1.161 3 S CA -1.240 56.978 58.200 0.030 0.000 0.999 3 S CB 1.241 64.455 63.200 0.024 0.000 1.039 3 S HN 0.450 nan 8.310 nan 0.000 0.548 4 P HA -0.069 nan 4.420 nan 0.000 0.216 4 P C 1.536 178.850 177.300 0.024 0.000 1.153 4 P CA 2.051 65.165 63.100 0.024 0.000 0.858 4 P CB -0.222 31.488 31.700 0.018 0.000 0.789 5 A N -0.286 122.547 122.820 0.021 0.000 1.898 5 A HA -0.216 4.104 4.320 0.000 0.000 0.216 5 A C 2.064 179.663 177.584 0.025 0.000 1.181 5 A CA 1.903 53.952 52.037 0.019 0.000 0.620 5 A CB -1.384 17.624 19.000 0.015 0.000 0.819 5 A HN 0.101 nan 8.150 nan 0.000 0.442 6 D N 0.089 120.508 120.400 0.032 0.000 2.104 6 D HA -0.165 4.475 4.640 0.000 0.000 0.194 6 D C 1.910 178.234 176.300 0.041 0.000 0.994 6 D CA 1.601 55.628 54.000 0.044 0.000 0.830 6 D CB -0.255 40.582 40.800 0.061 0.000 0.959 6 D HN 0.520 nan 8.370 nan 0.000 0.452 7 K N 0.316 120.742 120.400 0.043 0.000 1.977 7 K HA -0.122 4.198 4.320 0.000 0.000 0.218 7 K C 2.291 178.904 176.600 0.023 0.000 1.051 7 K CA 1.546 57.856 56.287 0.038 0.000 0.953 7 K CB -0.645 31.881 32.500 0.042 0.000 0.727 7 K HN 0.015 nan 8.250 nan 0.000 0.445 8 T N 1.492 116.059 114.554 0.023 0.000 2.685 8 T HA -0.182 4.168 4.350 0.000 0.000 0.268 8 T C 1.608 176.322 174.700 0.022 0.000 1.034 8 T CA 2.007 64.120 62.100 0.021 0.000 1.149 8 T CB -0.428 68.451 68.868 0.018 0.000 0.860 8 T HN 0.244 nan 8.240 nan 0.000 0.449 9 N N 0.498 119.211 118.700 0.022 0.000 2.062 9 N HA -0.059 4.681 4.740 0.000 0.000 0.191 9 N C 1.944 177.467 175.510 0.022 0.000 1.042 9 N CA 0.996 54.061 53.050 0.025 0.000 0.845 9 N CB -0.769 37.734 38.487 0.026 0.000 1.024 9 N HN 0.197 nan 8.380 nan 0.000 0.424 10 V N 1.348 121.257 119.914 -0.009 0.000 2.287 10 V HA -0.257 3.863 4.120 0.000 0.000 0.248 10 V C 1.986 178.066 176.094 -0.023 0.000 1.053 10 V CA 1.604 63.856 62.300 -0.079 0.000 1.027 10 V CB -0.588 31.100 31.823 -0.224 0.000 0.646 10 V HN 0.311 nan 8.190 nan 0.000 0.447 11 K N 0.820 121.223 120.400 0.005 0.000 1.987 11 K HA -0.234 4.086 4.320 0.000 0.000 0.216 11 K C 2.404 179.059 176.600 0.092 0.000 1.051 11 K CA 1.829 58.154 56.287 0.063 0.000 0.942 11 K CB -0.783 31.740 32.500 0.040 0.000 0.722 11 K HN 0.432 nan 8.250 nan 0.000 0.444 12 A N 1.610 124.466 122.820 0.061 0.000 1.896 12 A HA -0.296 4.024 4.320 0.000 0.000 0.220 12 A C 2.438 180.078 177.584 0.093 0.000 1.206 12 A CA 2.595 54.669 52.037 0.061 0.000 0.647 12 A CB -1.153 17.875 19.000 0.047 0.000 0.828 12 A HN 0.448 nan 8.150 nan 0.000 0.455 13 A N -1.919 120.968 122.820 0.113 0.000 1.858 13 A HA -0.201 4.119 4.320 0.000 0.000 0.216 13 A C 2.191 179.928 177.584 0.255 0.000 1.190 13 A CA 1.415 53.544 52.037 0.154 0.000 0.617 13 A CB -1.160 17.919 19.000 0.133 0.000 0.827 13 A HN 0.855 nan 8.150 nan 0.000 0.443 14 W N 0.546 121.836 121.300 -0.017 0.000 2.321 14 W HA -0.217 4.443 4.660 0.000 0.000 0.306 14 W C 2.179 178.709 176.519 0.018 0.000 1.217 14 W CA 1.011 58.350 57.345 -0.010 0.000 1.257 14 W CB -0.205 29.211 29.460 -0.072 0.000 1.145 14 W HN 0.422 nan 8.180 nan 0.000 0.509 15 G N 0.638 109.490 108.800 0.087 0.000 2.507 15 G HA2 -0.308 3.652 3.960 0.000 0.000 0.221 15 G HA3 -0.308 3.652 3.960 0.000 0.000 0.221 15 G C 1.431 176.301 174.900 -0.050 0.000 1.119 15 G CA 0.836 45.896 45.100 -0.066 0.000 0.751 15 G HN 0.122 nan 8.290 nan 0.000 0.574 16 K N 0.271 120.703 120.400 0.053 0.000 2.525 16 K HA 0.143 4.463 4.320 0.000 0.000 0.192 16 K C 2.212 178.887 176.600 0.125 0.000 1.029 16 K CA 0.077 56.413 56.287 0.081 0.000 1.029 16 K CB 0.285 32.853 32.500 0.114 0.000 0.814 16 K HN 0.326 nan 8.250 nan 0.000 0.503 17 V N 0.200 120.163 119.914 0.081 0.000 2.649 17 V HA -0.058 4.062 4.120 0.000 0.000 0.248 17 V C 1.649 177.699 176.094 -0.073 0.000 1.054 17 V CA 1.248 63.618 62.300 0.117 0.000 1.073 17 V CB -0.677 31.212 31.823 0.110 0.000 0.699 17 V HN 0.555 nan 8.190 nan 0.000 0.463 18 G N 0.864 109.525 108.800 -0.232 0.000 2.661 18 G HA2 -0.369 3.591 3.960 0.000 0.000 0.327 18 G HA3 -0.369 3.591 3.960 0.000 0.000 0.327 18 G C 1.123 175.830 174.900 -0.321 0.000 1.320 18 G CA 0.811 45.755 45.100 -0.261 0.000 0.997 18 G HN 1.095 nan 8.290 nan 0.000 0.543 19 A N -0.899 121.702 122.820 -0.365 0.000 2.248 19 A HA 0.124 4.444 4.320 0.000 0.000 0.210 19 A C 1.698 179.011 177.584 -0.453 0.000 1.174 19 A CA 1.937 53.745 52.037 -0.383 0.000 0.750 19 A CB -0.528 18.247 19.000 -0.375 0.000 0.780 19 A HN 0.694 nan 8.150 nan 0.000 0.478 20 H N -1.087 117.751 119.070 -0.387 0.000 2.553 20 H HA 0.254 4.810 4.556 -0.000 0.000 0.265 20 H C 2.338 177.264 175.328 -0.670 0.000 0.964 20 H CA 0.592 56.233 56.048 -0.678 0.000 1.156 20 H CB -0.247 28.850 29.762 -1.108 0.000 1.411 20 H HN 0.542 nan 8.280 nan 0.000 0.558 21 A N 1.221 123.873 122.820 -0.279 0.000 1.882 21 A HA -0.251 4.069 4.320 0.000 0.000 0.220 21 A C 2.757 180.388 177.584 0.079 0.000 1.253 21 A CA 2.304 54.310 52.037 -0.052 0.000 0.664 21 A CB -1.327 17.600 19.000 -0.122 0.000 0.838 21 A HN 0.476 nan 8.150 nan 0.000 0.460 22 G N -1.381 107.426 108.800 0.012 0.000 2.484 22 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 22 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 22 G C 1.406 176.341 174.900 0.057 0.000 1.130 22 G CA 1.070 46.208 45.100 0.062 0.000 0.784 22 G HN 0.745 nan 8.290 nan 0.000 0.543 23 E N -0.505 119.684 120.200 -0.018 0.000 2.072 23 E HA -0.077 4.273 4.350 0.000 0.000 0.190 23 E C 1.853 178.573 176.600 0.201 0.000 0.982 23 E CA 0.384 56.797 56.400 0.021 0.000 0.803 23 E CB -0.234 29.413 29.700 -0.087 0.000 0.755 23 E HN 0.693 nan 8.360 nan 0.000 0.453 24 Y N -0.205 120.148 120.300 0.087 0.000 2.184 24 Y HA -0.054 4.496 4.550 -0.000 0.000 0.290 24 Y C 2.571 178.529 175.900 0.097 0.000 1.129 24 Y CA 0.229 58.389 58.100 0.100 0.000 1.144 24 Y CB -0.244 38.308 38.460 0.152 0.000 0.995 24 Y HN 0.224 nan 8.280 nan 0.000 0.513 25 G N 0.140 109.110 108.800 0.285 0.000 2.450 25 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 25 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 25 G C 1.775 176.745 174.900 0.118 0.000 1.130 25 G CA 0.964 46.170 45.100 0.176 0.000 0.760 25 G HN 0.451 nan 8.290 nan 0.000 0.557 26 A N 0.305 123.203 122.820 0.131 0.000 1.968 26 A HA 0.084 4.404 4.320 0.000 0.000 0.217 26 A C 2.103 179.749 177.584 0.102 0.000 1.169 26 A CA 1.846 53.942 52.037 0.098 0.000 0.638 26 A CB -0.286 18.767 19.000 0.090 0.000 0.812 26 A HN 0.487 nan 8.150 nan 0.000 0.446 27 E N -0.006 120.277 120.200 0.137 0.000 2.016 27 E HA -0.062 4.288 4.350 0.000 0.000 0.190 27 E C 2.219 178.851 176.600 0.053 0.000 0.985 27 E CA 0.896 57.371 56.400 0.125 0.000 0.802 27 E CB -0.282 29.526 29.700 0.180 0.000 0.762 27 E HN 0.470 nan 8.360 nan 0.000 0.448 28 A N 1.526 124.366 122.820 0.033 0.000 1.927 28 A HA -0.241 4.079 4.320 0.000 0.000 0.220 28 A C 2.258 179.796 177.584 -0.078 0.000 1.185 28 A CA 1.556 53.571 52.037 -0.036 0.000 0.639 28 A CB -0.957 18.020 19.000 -0.039 0.000 0.820 28 A HN 0.416 nan 8.150 nan 0.000 0.451 29 L N -1.025 120.147 121.223 -0.084 0.000 2.012 29 L HA -0.239 4.101 4.340 0.000 0.000 0.210 29 L C 2.731 179.511 176.870 -0.149 0.000 1.073 29 L CA 2.135 56.851 54.840 -0.207 0.000 0.748 29 L CB -0.328 41.653 42.059 -0.129 0.000 0.891 29 L HN 0.694 nan 8.230 nan 0.000 0.431 30 E N -0.187 120.044 120.200 0.053 0.000 2.051 30 E HA -0.258 4.092 4.350 0.000 0.000 0.192 30 E C 2.304 178.948 176.600 0.074 0.000 0.991 30 E CA 1.106 57.600 56.400 0.157 0.000 0.799 30 E CB 0.014 29.794 29.700 0.134 0.000 0.748 30 E HN 0.340 nan 8.360 nan 0.000 0.449 31 R N 0.082 120.584 120.500 0.004 0.000 2.112 31 R HA -0.206 4.134 4.340 0.000 0.000 0.242 31 R C 2.613 178.911 176.300 -0.003 0.000 1.137 31 R CA 2.026 58.112 56.100 -0.023 0.000 0.944 31 R CB -0.515 29.754 30.300 -0.052 0.000 0.857 31 R HN 0.389 nan 8.270 nan 0.000 0.435 32 M N -0.004 119.578 119.600 -0.030 0.000 2.080 32 M HA -0.192 4.288 4.480 0.000 0.000 0.260 32 M C 1.744 178.056 176.300 0.020 0.000 1.068 32 M CA 1.844 57.165 55.300 0.035 0.000 1.109 32 M CB -0.147 32.320 32.600 -0.222 0.000 1.342 32 M HN 0.041 nan 8.290 nan 0.000 0.405 33 F N 0.582 120.553 119.950 0.035 0.000 2.202 33 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 33 F C 2.146 177.954 175.800 0.014 0.000 1.082 33 F CA 1.224 59.234 58.000 0.018 0.000 1.313 33 F CB -0.768 38.212 39.000 -0.034 0.000 1.024 33 F HN 0.165 nan 8.300 nan 0.000 0.495 34 L N -1.558 119.759 121.223 0.157 0.000 2.084 34 L HA -0.137 4.203 4.340 0.000 0.000 0.202 34 L C 2.450 179.287 176.870 -0.055 0.000 1.074 34 L CA 1.092 55.959 54.840 0.045 0.000 0.757 34 L CB -0.696 41.363 42.059 0.001 0.000 0.918 34 L HN -0.036 nan 8.230 nan 0.000 0.444 35 S N -0.447 115.145 115.700 -0.179 0.000 2.368 35 S HA -0.041 4.429 4.470 0.000 0.000 0.224 35 S C 0.463 174.725 174.600 -0.565 0.000 1.029 35 S CA 1.055 58.965 58.200 -0.484 0.000 0.988 35 S CB -0.124 62.583 63.200 -0.821 0.000 0.838 35 S HN 0.193 nan 8.310 nan 0.000 0.462 36 F N 1.826 121.783 119.950 0.012 0.000 2.366 36 F HA 0.359 4.886 4.527 -0.000 0.000 0.357 36 F C -1.795 174.040 175.800 0.059 0.000 1.107 36 F CA -2.333 55.675 58.000 0.013 0.000 1.208 36 F CB 1.034 40.020 39.000 -0.023 0.000 1.464 36 F HN -0.002 nan 8.300 nan 0.000 0.501 37 P HA -0.180 nan 4.420 nan 0.000 0.221 37 P C 1.448 178.878 177.300 0.216 0.000 1.145 37 P CA 1.545 64.759 63.100 0.190 0.000 0.795 37 P CB -0.163 31.604 31.700 0.112 0.000 0.775 38 T N -1.580 113.097 114.554 0.204 0.000 2.803 38 T HA -0.164 4.186 4.350 0.000 0.000 0.269 38 T C 1.842 176.711 174.700 0.281 0.000 1.052 38 T CA 2.220 64.439 62.100 0.200 0.000 1.136 38 T CB -1.981 66.986 68.868 0.165 0.000 0.864 38 T HN 0.284 nan 8.240 nan 0.000 0.467 39 T N 0.077 114.798 114.554 0.279 0.000 3.051 39 T HA 0.055 4.405 4.350 0.000 0.000 0.269 39 T C 1.738 176.792 174.700 0.590 0.000 1.127 39 T CA 0.632 62.921 62.100 0.314 0.000 1.107 39 T CB -0.438 68.455 68.868 0.041 0.000 0.898 39 T HN 0.446 nan 8.240 nan 0.000 0.517 40 K N 1.377 122.114 120.400 0.561 0.000 2.097 40 K HA -0.078 4.242 4.320 0.000 0.000 0.206 40 K C 2.681 179.528 176.600 0.411 0.000 1.049 40 K CA 1.709 58.298 56.287 0.505 0.000 0.933 40 K CB -0.581 32.044 32.500 0.209 0.000 0.717 40 K HN 0.655 nan 8.250 nan 0.000 0.442 41 T N -1.492 113.259 114.554 0.328 0.000 2.996 41 T HA -0.178 4.172 4.350 0.000 0.000 0.271 41 T C 1.480 176.253 174.700 0.121 0.000 1.126 41 T CA 0.994 63.195 62.100 0.167 0.000 1.103 41 T CB -0.429 68.473 68.868 0.058 0.000 0.870 41 T HN 0.234 nan 8.240 nan 0.000 0.528 42 Y N 0.253 120.715 120.300 0.269 0.000 2.529 42 Y HA 0.343 4.893 4.550 0.000 0.000 0.290 42 Y C 0.230 176.017 175.900 -0.189 0.000 1.177 42 Y CA -0.431 57.720 58.100 0.084 0.000 1.305 42 Y CB 0.146 38.662 38.460 0.094 0.000 1.047 42 Y HN 0.238 nan 8.280 nan 0.000 0.522 43 F N -0.075 119.886 119.950 0.019 0.000 2.564 43 F HA 0.334 4.861 4.527 0.000 0.000 0.329 43 F C -1.905 173.640 175.800 -0.424 0.000 1.458 43 F CA -2.981 54.778 58.000 -0.402 0.000 1.117 43 F CB 0.494 39.411 39.000 -0.138 0.000 1.383 43 F HN -0.141 nan 8.300 nan 0.000 0.571 44 P HA -0.171 nan 4.420 nan 0.000 0.223 44 P C 1.202 178.484 177.300 -0.031 0.000 1.151 44 P CA 1.546 64.612 63.100 -0.057 0.000 0.787 44 P CB -0.152 31.542 31.700 -0.009 0.000 0.788 45 H N -2.711 116.361 119.070 0.004 0.000 2.551 45 H HA 0.217 4.773 4.556 -0.000 0.000 0.266 45 H C 0.445 175.872 175.328 0.165 0.000 0.977 45 H CA -0.290 55.757 56.048 -0.000 0.000 1.163 45 H CB -0.626 29.061 29.762 -0.124 0.000 1.381 45 H HN 0.151 nan 8.280 nan 0.000 0.581 46 F N 1.900 121.842 119.950 -0.014 0.000 2.483 46 F HA 0.195 4.722 4.527 0.000 0.000 0.329 46 F C 0.508 176.286 175.800 -0.037 0.000 1.064 46 F CA -1.358 56.667 58.000 0.041 0.000 0.986 46 F CB 2.050 41.085 39.000 0.058 0.000 1.218 46 F HN 0.030 nan 8.300 nan 0.000 0.484 47 D N 3.424 123.921 120.400 0.163 0.000 2.329 47 D HA 0.201 4.841 4.640 0.000 0.000 0.232 47 D C 0.041 176.304 176.300 -0.062 0.000 1.088 47 D CA -0.276 53.741 54.000 0.027 0.000 0.835 47 D CB 1.346 42.159 40.800 0.023 0.000 1.078 47 D HN 0.553 nan 8.370 nan 0.000 0.495 48 L N 2.844 123.980 121.223 -0.143 0.000 2.592 48 L HA 0.048 4.388 4.340 0.000 0.000 0.227 48 L C 1.355 178.155 176.870 -0.117 0.000 1.127 48 L CA -0.301 54.383 54.840 -0.260 0.000 0.884 48 L CB -0.254 41.439 42.059 -0.609 0.000 1.065 48 L HN 0.337 nan 8.230 nan 0.000 0.457 49 S N -1.484 114.184 115.700 -0.053 0.000 2.576 49 S HA -0.009 4.461 4.470 0.000 0.000 0.272 49 S C 0.204 174.844 174.600 0.068 0.000 1.352 49 S CA -0.495 57.711 58.200 0.011 0.000 1.021 49 S CB 0.417 63.625 63.200 0.014 0.000 0.887 49 S HN 0.241 nan 8.310 nan 0.000 0.542 50 H N 0.804 119.866 119.070 -0.013 0.000 3.094 50 H HA 0.326 4.882 4.556 -0.000 0.000 0.320 50 H C 1.680 177.004 175.328 -0.007 0.000 1.000 50 H CA 1.364 57.410 56.048 -0.002 0.000 1.413 50 H CB -0.292 29.473 29.762 0.003 0.000 1.405 50 H HN 1.195 nan 8.280 nan 0.000 0.586 51 G N 2.975 111.633 108.800 -0.237 0.000 2.179 51 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 51 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 51 G C 0.538 175.374 174.900 -0.106 0.000 0.977 51 G CA 0.541 45.505 45.100 -0.227 0.000 0.641 51 G HN 0.932 nan 8.290 nan 0.000 0.533 52 S N 0.665 116.323 115.700 -0.070 0.000 2.596 52 S HA 0.461 4.931 4.470 0.000 0.000 0.298 52 S C 1.976 176.519 174.600 -0.096 0.000 1.255 52 S CA 0.755 58.909 58.200 -0.077 0.000 1.083 52 S CB 0.662 63.806 63.200 -0.094 0.000 0.837 52 S HN 1.724 nan 8.310 nan 0.000 0.499 53 A N 5.463 128.234 122.820 -0.081 0.000 1.948 53 A HA -0.204 4.116 4.320 0.000 0.000 0.220 53 A C 2.201 179.712 177.584 -0.121 0.000 1.177 53 A CA 1.901 53.894 52.037 -0.074 0.000 0.636 53 A CB -0.653 18.321 19.000 -0.043 0.000 0.815 53 A HN 1.005 nan 8.150 nan 0.000 0.449 54 Q N -0.300 119.371 119.800 -0.215 0.000 2.046 54 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 54 Q C 2.056 177.730 176.000 -0.543 0.000 0.975 54 Q CA 1.765 57.275 55.803 -0.487 0.000 0.836 54 Q CB -0.867 27.334 28.738 -0.894 0.000 0.896 54 Q HN 0.423 nan 8.270 nan 0.000 0.428 55 V N 1.982 121.655 119.914 -0.402 0.000 2.287 55 V HA -0.272 3.848 4.120 0.000 0.000 0.248 55 V C 2.322 178.383 176.094 -0.056 0.000 1.053 55 V CA 2.175 64.359 62.300 -0.193 0.000 1.027 55 V CB -0.690 31.086 31.823 -0.080 0.000 0.646 55 V HN 0.315 nan 8.190 nan 0.000 0.447 56 K N 0.332 120.699 120.400 -0.055 0.000 2.063 56 K HA -0.154 4.166 4.320 0.000 0.000 0.208 56 K C 2.289 178.903 176.600 0.023 0.000 1.048 56 K CA 1.625 57.909 56.287 -0.006 0.000 0.928 56 K CB -0.749 31.737 32.500 -0.023 0.000 0.713 56 K HN 0.573 nan 8.250 nan 0.000 0.442 57 G N 0.135 108.933 108.800 -0.002 0.000 2.453 57 G HA2 -0.308 3.652 3.960 0.000 0.000 0.215 57 G HA3 -0.308 3.652 3.960 0.000 0.000 0.215 57 G C 1.265 176.246 174.900 0.136 0.000 1.201 57 G CA 1.237 46.362 45.100 0.042 0.000 0.784 57 G HN 0.441 nan 8.290 nan 0.000 0.545 58 H N 0.331 119.429 119.070 0.047 0.000 2.387 58 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 58 H C 2.789 178.213 175.328 0.158 0.000 1.099 58 H CA 0.828 56.984 56.048 0.180 0.000 1.315 58 H CB -0.154 29.796 29.762 0.312 0.000 1.380 58 H HN 0.362 nan 8.280 nan 0.000 0.513 59 G N 0.690 109.633 108.800 0.239 0.000 2.476 59 G HA2 -0.364 3.596 3.960 0.000 0.000 0.218 59 G HA3 -0.364 3.596 3.960 0.000 0.000 0.218 59 G C 1.690 176.703 174.900 0.188 0.000 1.164 59 G CA 1.120 46.319 45.100 0.165 0.000 0.768 59 G HN 0.256 nan 8.290 nan 0.000 0.560 60 K N 0.917 121.416 120.400 0.164 0.000 2.063 60 K HA -0.018 4.302 4.320 0.000 0.000 0.208 60 K C 2.407 179.116 176.600 0.181 0.000 1.048 60 K CA 1.446 57.820 56.287 0.145 0.000 0.928 60 K CB -0.366 32.191 32.500 0.095 0.000 0.713 60 K HN 0.297 nan 8.250 nan 0.000 0.442 61 K N -0.239 120.291 120.400 0.217 0.000 2.063 61 K HA -0.111 4.209 4.320 0.000 0.000 0.208 61 K C 1.906 178.666 176.600 0.266 0.000 1.048 61 K CA 1.684 58.109 56.287 0.230 0.000 0.928 61 K CB -0.182 32.466 32.500 0.247 0.000 0.713 61 K HN 0.008 nan 8.250 nan 0.000 0.442 62 V N 1.001 121.101 119.914 0.310 0.000 2.358 62 V HA -0.217 3.903 4.120 0.000 0.000 0.246 62 V C 2.376 178.604 176.094 0.223 0.000 1.047 62 V CA 1.889 64.341 62.300 0.253 0.000 1.035 62 V CB -0.889 31.048 31.823 0.191 0.000 0.658 62 V HN 0.312 nan 8.190 nan 0.000 0.452 63 A N 0.116 123.082 122.820 0.243 0.000 1.908 63 A HA -0.279 4.041 4.320 0.000 0.000 0.218 63 A C 2.071 179.877 177.584 0.371 0.000 1.181 63 A CA 2.170 54.407 52.037 0.333 0.000 0.627 63 A CB -0.632 18.562 19.000 0.324 0.000 0.818 63 A HN 0.571 nan 8.150 nan 0.000 0.445 64 D N -0.126 120.431 120.400 0.263 0.000 2.097 64 D HA -0.038 4.602 4.640 0.000 0.000 0.197 64 D C 2.356 178.799 176.300 0.237 0.000 0.984 64 D CA 1.350 55.490 54.000 0.233 0.000 0.826 64 D CB -0.397 40.499 40.800 0.161 0.000 0.973 64 D HN 0.410 nan 8.370 nan 0.000 0.460 65 A N 1.453 124.400 122.820 0.211 0.000 1.884 65 A HA -0.219 4.101 4.320 0.000 0.000 0.219 65 A C 2.437 180.143 177.584 0.204 0.000 1.197 65 A CA 1.492 53.640 52.037 0.185 0.000 0.637 65 A CB -1.051 18.058 19.000 0.181 0.000 0.827 65 A HN 0.224 nan 8.150 nan 0.000 0.450 66 L N -0.165 121.188 121.223 0.216 0.000 2.083 66 L HA -0.169 4.171 4.340 0.000 0.000 0.209 66 L C 2.961 180.019 176.870 0.313 0.000 1.083 66 L CA 1.793 56.761 54.840 0.214 0.000 0.752 66 L CB -1.275 40.804 42.059 0.035 0.000 0.899 66 L HN 0.658 nan 8.230 nan 0.000 0.433 67 T N -2.828 112.029 114.554 0.506 0.000 2.720 67 T HA -0.238 4.112 4.350 0.000 0.000 0.268 67 T C 1.702 176.641 174.700 0.398 0.000 1.037 67 T CA 1.816 64.326 62.100 0.684 0.000 1.144 67 T CB -0.603 68.554 68.868 0.482 0.000 0.864 67 T HN 0.226 nan 8.240 nan 0.000 0.444 68 N N 1.998 120.885 118.700 0.312 0.000 2.104 68 N HA 0.013 4.753 4.740 0.000 0.000 0.190 68 N C 2.096 177.803 175.510 0.328 0.000 1.024 68 N CA 1.555 54.775 53.050 0.283 0.000 0.853 68 N CB -0.692 37.895 38.487 0.167 0.000 1.008 68 N HN 0.590 nan 8.380 nan 0.000 0.424 69 A N -0.264 122.737 122.820 0.303 0.000 1.898 69 A HA -0.065 4.255 4.320 0.000 0.000 0.216 69 A C 2.365 180.183 177.584 0.390 0.000 1.181 69 A CA 1.459 53.696 52.037 0.333 0.000 0.620 69 A CB -0.823 18.393 19.000 0.360 0.000 0.819 69 A HN 0.153 nan 8.150 nan 0.000 0.442 70 V N -0.036 120.078 119.914 0.334 0.000 2.287 70 V HA -0.268 3.852 4.120 0.000 0.000 0.248 70 V C 3.051 179.250 176.094 0.174 0.000 1.053 70 V CA 2.056 64.465 62.300 0.181 0.000 1.027 70 V CB -1.335 30.618 31.823 0.217 0.000 0.646 70 V HN 0.608 nan 8.190 nan 0.000 0.447 71 A N -0.620 122.321 122.820 0.201 0.000 1.898 71 A HA -0.188 4.132 4.320 0.000 0.000 0.216 71 A C 1.608 179.152 177.584 -0.065 0.000 1.181 71 A CA 1.667 53.748 52.037 0.074 0.000 0.620 71 A CB -0.602 18.465 19.000 0.112 0.000 0.819 71 A HN 0.727 nan 8.150 nan 0.000 0.442 72 H N -1.325 117.812 119.070 0.113 0.000 2.539 72 H HA 0.316 4.872 4.556 0.000 0.000 0.293 72 H C 1.154 176.543 175.328 0.102 0.000 1.156 72 H CA 0.268 56.370 56.048 0.091 0.000 1.012 72 H CB 0.377 30.185 29.762 0.076 0.000 1.600 72 H HN 0.165 nan 8.280 nan 0.000 0.538 73 V N 0.018 120.038 119.914 0.175 0.000 2.469 73 V HA -0.263 3.857 4.120 0.000 0.000 0.251 73 V C 0.812 176.979 176.094 0.122 0.000 1.064 73 V CA 2.329 64.735 62.300 0.178 0.000 1.066 73 V CB 0.053 31.974 31.823 0.163 0.000 0.667 73 V HN 0.499 nan 8.190 nan 0.000 0.461 74 D N -0.593 119.863 120.400 0.092 0.000 2.349 74 D HA 0.053 4.693 4.640 0.000 0.000 0.215 74 D C 0.568 176.910 176.300 0.070 0.000 1.016 74 D CA 0.846 54.887 54.000 0.068 0.000 0.870 74 D CB 0.145 40.973 40.800 0.047 0.000 0.917 74 D HN 0.488 nan 8.370 nan 0.000 0.524 75 D N -0.355 120.105 120.400 0.101 0.000 2.945 75 D HA 0.175 4.815 4.640 0.000 0.000 0.369 75 D C 0.950 177.304 176.300 0.090 0.000 1.294 75 D CA -0.098 53.958 54.000 0.093 0.000 0.778 75 D CB 0.040 40.914 40.800 0.123 0.000 1.188 75 D HN -0.078 nan 8.370 nan 0.000 0.479 76 M N -0.052 119.587 119.600 0.065 0.000 2.132 76 M HA 0.014 4.494 4.480 0.000 0.000 0.263 76 M C -0.819 175.477 176.300 -0.007 0.000 1.065 76 M CA 1.404 56.725 55.300 0.035 0.000 1.122 76 M CB -0.957 31.643 32.600 0.001 0.000 1.365 76 M HN 0.074 nan 8.290 nan 0.000 0.411 77 P HA -0.157 nan 4.420 nan 0.000 0.216 77 P C 0.851 178.137 177.300 -0.024 0.000 1.153 77 P CA 1.430 64.513 63.100 -0.029 0.000 0.858 77 P CB -0.130 31.558 31.700 -0.019 0.000 0.789 78 N N -0.663 118.032 118.700 -0.008 0.000 2.109 78 N HA -0.101 4.639 4.740 0.000 0.000 0.188 78 N C 1.698 177.186 175.510 -0.036 0.000 1.034 78 N CA 1.453 54.495 53.050 -0.012 0.000 0.846 78 N CB -0.950 37.541 38.487 0.007 0.000 1.010 78 N HN -0.096 nan 8.380 nan 0.000 0.425 79 A N 0.590 123.381 122.820 -0.048 0.000 1.917 79 A HA -0.110 4.210 4.320 0.000 0.000 0.219 79 A C 1.931 179.470 177.584 -0.076 0.000 1.182 79 A CA 1.514 53.476 52.037 -0.124 0.000 0.633 79 A CB -0.895 18.018 19.000 -0.145 0.000 0.819 79 A HN 0.420 nan 8.150 nan 0.000 0.448 80 L N -1.181 120.016 121.223 -0.043 0.000 2.592 80 L HA 0.119 4.459 4.340 0.000 0.000 0.227 80 L C 2.261 179.108 176.870 -0.037 0.000 1.127 80 L CA 0.521 55.341 54.840 -0.033 0.000 0.884 80 L CB -0.393 41.639 42.059 -0.045 0.000 1.065 80 L HN 0.327 nan 8.230 nan 0.000 0.457 81 S N 1.365 117.042 115.700 -0.039 0.000 2.368 81 S HA -0.310 4.160 4.470 0.000 0.000 0.226 81 S C 2.286 176.865 174.600 -0.036 0.000 1.044 81 S CA 1.908 60.085 58.200 -0.038 0.000 1.062 81 S CB -0.063 63.123 63.200 -0.024 0.000 0.931 81 S HN 0.564 nan 8.310 nan 0.000 0.440 82 A N 0.708 123.514 122.820 -0.024 0.000 1.917 82 A HA -0.129 4.191 4.320 0.000 0.000 0.219 82 A C 2.152 179.720 177.584 -0.027 0.000 1.182 82 A CA 1.917 53.943 52.037 -0.019 0.000 0.633 82 A CB -0.829 18.164 19.000 -0.012 0.000 0.819 82 A HN 0.550 nan 8.150 nan 0.000 0.448 83 L N -0.792 120.429 121.223 -0.003 0.000 2.179 83 L HA 0.015 4.355 4.340 0.000 0.000 0.208 83 L C 2.564 179.468 176.870 0.056 0.000 1.096 83 L CA 1.937 56.802 54.840 0.041 0.000 0.779 83 L CB -0.415 41.726 42.059 0.137 0.000 0.922 83 L HN 0.282 nan 8.230 nan 0.000 0.443 84 S N -0.263 115.420 115.700 -0.028 0.000 2.370 84 S HA -0.190 4.280 4.470 0.000 0.000 0.226 84 S C 1.523 175.961 174.600 -0.270 0.000 1.033 84 S CA 1.571 59.697 58.200 -0.123 0.000 1.011 84 S CB -0.369 62.742 63.200 -0.149 0.000 0.852 84 S HN 0.576 nan 8.310 nan 0.000 0.457 85 D N 0.898 121.129 120.400 -0.281 0.000 2.144 85 D HA -0.068 4.572 4.640 0.000 0.000 0.200 85 D C 1.939 178.010 176.300 -0.382 0.000 0.978 85 D CA 0.634 54.325 54.000 -0.514 0.000 0.833 85 D CB -0.290 40.452 40.800 -0.097 0.000 0.961 85 D HN 0.280 nan 8.370 nan 0.000 0.470 86 L N 0.855 121.951 121.223 -0.212 0.000 2.027 86 L HA -0.144 4.196 4.340 0.000 0.000 0.206 86 L C 2.055 178.776 176.870 -0.249 0.000 1.074 86 L CA 1.924 56.634 54.840 -0.216 0.000 0.745 86 L CB -0.684 41.212 42.059 -0.271 0.000 0.898 86 L HN -0.033 nan 8.230 nan 0.000 0.433 87 H N -0.897 118.130 119.070 -0.071 0.000 2.389 87 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 87 H C 2.059 177.346 175.328 -0.069 0.000 1.081 87 H CA 1.465 57.524 56.048 0.019 0.000 1.345 87 H CB -0.120 29.752 29.762 0.183 0.000 1.393 87 H HN 0.525 nan 8.280 nan 0.000 0.520 88 A N 0.097 122.764 122.820 -0.255 0.000 1.862 88 A HA -0.060 4.260 4.320 0.000 0.000 0.211 88 A C 1.754 179.214 177.584 -0.208 0.000 1.220 88 A CA 1.023 52.718 52.037 -0.569 0.000 0.616 88 A CB -0.627 17.653 19.000 -1.201 0.000 0.878 88 A HN 0.474 nan 8.150 nan 0.000 0.453 89 H N -0.556 118.427 119.070 -0.145 0.000 2.261 89 H HA -0.061 4.495 4.556 0.000 0.000 0.301 89 H C 2.206 177.515 175.328 -0.032 0.000 1.067 89 H CA 1.545 57.552 56.048 -0.068 0.000 1.297 89 H CB 0.020 29.743 29.762 -0.065 0.000 1.377 89 H HN 0.365 nan 8.280 nan 0.000 0.492 90 K N 0.952 121.410 120.400 0.095 0.000 2.021 90 K HA -0.054 4.266 4.320 0.000 0.000 0.205 90 K C 2.121 178.737 176.600 0.027 0.000 1.047 90 K CA 0.912 57.221 56.287 0.037 0.000 0.943 90 K CB 0.038 32.535 32.500 -0.005 0.000 0.725 90 K HN 0.193 nan 8.250 nan 0.000 0.439 91 L N -0.125 121.112 121.223 0.023 0.000 2.179 91 L HA 0.049 4.389 4.340 0.000 0.000 0.208 91 L C 1.171 178.147 176.870 0.177 0.000 1.096 91 L CA 0.434 55.323 54.840 0.081 0.000 0.779 91 L CB -0.091 42.014 42.059 0.077 0.000 0.922 91 L HN 0.273 nan 8.230 nan 0.000 0.443 92 R N -0.331 120.284 120.500 0.192 0.000 3.651 92 R HA -0.140 4.200 4.340 0.000 0.000 0.292 92 R C -0.552 176.003 176.300 0.424 0.000 1.161 92 R CA 0.152 56.423 56.100 0.285 0.000 0.787 92 R CB -1.993 28.426 30.300 0.199 0.000 1.249 92 R HN 0.091 nan 8.270 nan 0.000 0.476 93 V N 1.327 121.516 119.914 0.458 0.000 2.617 93 V HA -0.039 4.081 4.120 0.000 0.000 0.304 93 V C 1.136 177.445 176.094 0.359 0.000 1.040 93 V CA 0.501 63.026 62.300 0.375 0.000 1.149 93 V CB 0.726 32.612 31.823 0.106 0.000 0.914 93 V HN 0.231 nan 8.190 nan 0.000 0.487 94 D N 7.942 128.479 120.400 0.227 0.000 2.455 94 D HA 0.041 4.681 4.640 0.000 0.000 0.241 94 D C -1.041 175.302 176.300 0.071 0.000 1.138 94 D CA -1.444 52.626 54.000 0.116 0.000 0.877 94 D CB 1.783 42.639 40.800 0.093 0.000 1.187 94 D HN 0.340 nan 8.370 nan 0.000 0.451 95 P HA -0.127 nan 4.420 nan 0.000 0.225 95 P C 1.564 178.911 177.300 0.078 0.000 1.148 95 P CA 0.398 63.579 63.100 0.135 0.000 0.779 95 P CB 0.420 32.084 31.700 -0.060 0.000 0.780 96 V N 1.252 121.155 119.914 -0.018 0.000 2.407 96 V HA -0.192 3.928 4.120 0.000 0.000 0.248 96 V C 2.353 178.362 176.094 -0.141 0.000 1.055 96 V CA 1.870 64.131 62.300 -0.065 0.000 1.049 96 V CB -1.274 30.512 31.823 -0.063 0.000 0.662 96 V HN 0.171 nan 8.190 nan 0.000 0.455 97 N N -0.327 118.240 118.700 -0.222 0.000 2.381 97 N HA -0.088 4.652 4.740 0.000 0.000 0.182 97 N C 1.475 176.686 175.510 -0.498 0.000 1.025 97 N CA 1.118 53.921 53.050 -0.411 0.000 0.888 97 N CB -0.277 37.886 38.487 -0.540 0.000 0.965 97 N HN 0.454 nan 8.380 nan 0.000 0.438 98 F N 1.372 121.211 119.950 -0.184 0.000 2.661 98 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 98 F C 2.099 177.799 175.800 -0.166 0.000 1.137 98 F CA 0.589 58.481 58.000 -0.179 0.000 1.454 98 F CB 0.166 39.075 39.000 -0.152 0.000 1.103 98 F HN -0.054 nan 8.300 nan 0.000 0.577 99 K N -0.042 120.327 120.400 -0.052 0.000 2.128 99 K HA 0.047 4.367 4.320 0.000 0.000 0.202 99 K C 1.974 178.474 176.600 -0.165 0.000 1.050 99 K CA 0.743 56.985 56.287 -0.074 0.000 0.966 99 K CB -0.152 32.303 32.500 -0.075 0.000 0.759 99 K HN 0.229 nan 8.250 nan 0.000 0.454 100 L N 0.733 121.737 121.223 -0.365 0.000 2.017 100 L HA -0.196 4.144 4.340 0.000 0.000 0.208 100 L C 2.379 179.049 176.870 -0.333 0.000 1.073 100 L CA 0.811 55.252 54.840 -0.666 0.000 0.745 100 L CB -0.517 40.807 42.059 -1.225 0.000 0.894 100 L HN 0.117 nan 8.230 nan 0.000 0.432 101 L N -0.374 120.677 121.223 -0.288 0.000 2.056 101 L HA -0.128 4.212 4.340 0.000 0.000 0.207 101 L C 2.681 179.497 176.870 -0.091 0.000 1.078 101 L CA 1.531 56.258 54.840 -0.188 0.000 0.749 101 L CB -0.468 41.449 42.059 -0.236 0.000 0.901 101 L HN 0.085 nan 8.230 nan 0.000 0.433 102 S N -1.647 114.021 115.700 -0.053 0.000 2.400 102 S HA -0.281 4.189 4.470 0.000 0.000 0.232 102 S C 1.872 176.475 174.600 0.005 0.000 1.025 102 S CA 1.471 59.664 58.200 -0.012 0.000 0.993 102 S CB -0.537 62.670 63.200 0.011 0.000 0.808 102 S HN 0.726 nan 8.310 nan 0.000 0.478 103 H N 0.404 119.443 119.070 -0.051 0.000 2.284 103 H HA 0.009 4.565 4.556 0.000 0.000 0.304 103 H C 2.102 177.422 175.328 -0.013 0.000 1.069 103 H CA 1.804 57.847 56.048 -0.008 0.000 1.327 103 H CB -0.869 28.915 29.762 0.037 0.000 1.387 103 H HN 0.314 nan 8.280 nan 0.000 0.498 104 C N 0.790 119.985 119.300 -0.174 0.000 2.409 104 C HA -0.063 4.397 4.460 0.000 0.000 0.288 104 C C 2.751 177.617 174.990 -0.206 0.000 1.395 104 C CA 0.860 59.758 59.018 -0.199 0.000 1.792 104 C CB -1.344 26.382 27.740 -0.023 0.000 1.847 104 C HN 0.560 nan 8.230 nan 0.000 0.534 105 L N -0.587 120.534 121.223 -0.170 0.000 2.127 105 L HA -0.039 4.301 4.340 0.000 0.000 0.203 105 L C 2.483 179.225 176.870 -0.213 0.000 1.080 105 L CA 1.097 55.848 54.840 -0.147 0.000 0.768 105 L CB -0.654 41.346 42.059 -0.098 0.000 0.924 105 L HN 0.280 nan 8.230 nan 0.000 0.444 106 L N -0.630 120.446 121.223 -0.243 0.000 2.046 106 L HA -0.191 4.149 4.340 0.000 0.000 0.208 106 L C 2.605 179.180 176.870 -0.490 0.000 1.077 106 L CA 0.840 55.482 54.840 -0.331 0.000 0.747 106 L CB -0.546 41.352 42.059 -0.268 0.000 0.896 106 L HN 0.030 nan 8.230 nan 0.000 0.432 107 V N -0.129 119.508 119.914 -0.461 0.000 2.231 107 V HA -0.364 3.756 4.120 0.000 0.000 0.248 107 V C 2.598 178.437 176.094 -0.424 0.000 1.054 107 V CA 2.636 64.669 62.300 -0.444 0.000 1.015 107 V CB -0.742 30.829 31.823 -0.419 0.000 0.638 107 V HN 0.527 nan 8.190 nan 0.000 0.444 108 T N 0.467 114.815 114.554 -0.343 0.000 2.699 108 T HA -0.213 4.137 4.350 0.000 0.000 0.268 108 T C 1.820 176.280 174.700 -0.401 0.000 1.036 108 T CA 1.807 63.714 62.100 -0.323 0.000 1.147 108 T CB -0.374 68.394 68.868 -0.167 0.000 0.862 108 T HN 0.325 nan 8.240 nan 0.000 0.446 109 L N 0.622 121.618 121.223 -0.378 0.000 2.046 109 L HA -0.073 4.267 4.340 0.000 0.000 0.208 109 L C 3.081 179.678 176.870 -0.455 0.000 1.077 109 L CA 1.264 55.893 54.840 -0.352 0.000 0.747 109 L CB -0.710 41.178 42.059 -0.285 0.000 0.896 109 L HN 0.265 nan 8.230 nan 0.000 0.432 110 A N -0.001 122.378 122.820 -0.735 0.000 1.930 110 A HA -0.050 4.270 4.320 0.000 0.000 0.217 110 A C 2.457 179.790 177.584 -0.418 0.000 1.175 110 A CA 1.378 52.955 52.037 -0.768 0.000 0.627 110 A CB -0.552 17.759 19.000 -1.148 0.000 0.815 110 A HN 0.376 nan 8.150 nan 0.000 0.443 111 A N -1.800 120.730 122.820 -0.484 0.000 2.172 111 A HA -0.069 4.251 4.320 0.000 0.000 0.216 111 A C 1.797 179.023 177.584 -0.596 0.000 1.154 111 A CA 1.465 53.191 52.037 -0.519 0.000 0.701 111 A CB -0.510 18.108 19.000 -0.637 0.000 0.789 111 A HN 0.641 nan 8.150 nan 0.000 0.465 112 H N -2.040 116.854 119.070 -0.293 0.000 3.091 112 H HA 0.351 4.907 4.556 0.000 0.000 0.249 112 H C -0.167 175.067 175.328 -0.157 0.000 0.985 112 H CA 0.220 56.101 56.048 -0.279 0.000 1.177 112 H CB 0.465 29.877 29.762 -0.583 0.000 1.456 112 H HN 0.315 nan 8.280 nan 0.000 0.467 113 L N 3.576 124.780 121.223 -0.032 0.000 2.529 113 L HA 0.228 4.568 4.340 0.000 0.000 0.246 113 L C -1.696 175.209 176.870 0.058 0.000 1.394 113 L CA -1.191 53.671 54.840 0.037 0.000 0.906 113 L CB 1.961 44.068 42.059 0.079 0.000 1.170 113 L HN -0.058 nan 8.230 nan 0.000 0.501 114 P HA -0.169 nan 4.420 nan 0.000 0.218 114 P C 1.299 178.665 177.300 0.110 0.000 1.149 114 P CA 1.186 64.339 63.100 0.088 0.000 0.817 114 P CB 0.566 32.294 31.700 0.046 0.000 0.785 115 A N -0.178 122.692 122.820 0.083 0.000 2.066 115 A HA -0.107 4.213 4.320 0.000 0.000 0.218 115 A C 1.984 179.617 177.584 0.082 0.000 1.157 115 A CA 1.298 53.378 52.037 0.071 0.000 0.670 115 A CB -0.702 18.331 19.000 0.055 0.000 0.804 115 A HN 0.103 nan 8.150 nan 0.000 0.453 116 E N -1.225 119.043 120.200 0.112 0.000 2.166 116 E HA 0.110 4.460 4.350 0.000 0.000 0.192 116 E C 0.450 177.144 176.600 0.156 0.000 0.967 116 E CA 0.087 56.559 56.400 0.121 0.000 0.840 116 E CB -0.242 29.538 29.700 0.133 0.000 0.795 116 E HN 0.470 nan 8.360 nan 0.000 0.470 117 F N 3.050 123.012 119.950 0.020 0.000 2.575 117 F HA 0.040 4.567 4.527 -0.000 0.000 0.380 117 F C 0.460 176.287 175.800 0.045 0.000 1.153 117 F CA -0.169 57.844 58.000 0.021 0.000 1.360 117 F CB -0.980 38.014 39.000 -0.011 0.000 1.722 117 F HN -0.185 nan 8.300 nan 0.000 0.647 118 T N 0.194 114.657 114.554 -0.151 0.000 2.816 118 T HA 0.297 4.647 4.350 0.000 0.000 0.282 118 T C -1.556 172.970 174.700 -0.291 0.000 0.993 118 T CA -1.633 60.363 62.100 -0.173 0.000 0.994 118 T CB 1.492 70.316 68.868 -0.073 0.000 1.025 118 T HN 0.054 nan 8.240 nan 0.000 0.529 119 P HA 0.006 nan 4.420 nan 0.000 0.216 119 P C 1.693 178.898 177.300 -0.158 0.000 1.153 119 P CA 1.557 64.523 63.100 -0.224 0.000 0.848 119 P CB -0.332 31.272 31.700 -0.161 0.000 0.787 120 A N -0.515 122.244 122.820 -0.102 0.000 1.883 120 A HA -0.185 4.135 4.320 0.000 0.000 0.217 120 A C 2.263 179.827 177.584 -0.033 0.000 1.186 120 A CA 2.267 54.270 52.037 -0.058 0.000 0.624 120 A CB -1.794 17.183 19.000 -0.037 0.000 0.822 120 A HN 0.054 nan 8.150 nan 0.000 0.444 121 V N -0.470 119.421 119.914 -0.038 0.000 2.358 121 V HA -0.281 3.839 4.120 0.000 0.000 0.246 121 V C 2.418 178.541 176.094 0.047 0.000 1.047 121 V CA 2.251 64.555 62.300 0.007 0.000 1.035 121 V CB -1.410 30.425 31.823 0.019 0.000 0.658 121 V HN 0.861 nan 8.190 nan 0.000 0.452 122 H N 0.648 119.593 119.070 -0.207 0.000 2.387 122 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 122 H C 2.234 177.550 175.328 -0.020 0.000 1.099 122 H CA 1.437 57.387 56.048 -0.164 0.000 1.315 122 H CB 0.047 29.478 29.762 -0.551 0.000 1.380 122 H HN 0.416 nan 8.280 nan 0.000 0.513 123 A N 0.372 123.259 122.820 0.112 0.000 1.851 123 A HA -0.210 4.110 4.320 0.000 0.000 0.216 123 A C 2.596 180.250 177.584 0.117 0.000 1.195 123 A CA 1.891 53.969 52.037 0.068 0.000 0.622 123 A CB -1.065 17.927 19.000 -0.014 0.000 0.831 123 A HN 0.542 nan 8.150 nan 0.000 0.444 124 S N 0.280 116.034 115.700 0.089 0.000 2.368 124 S HA -0.218 4.252 4.470 0.000 0.000 0.226 124 S C 1.831 176.515 174.600 0.139 0.000 1.044 124 S CA 1.819 60.075 58.200 0.094 0.000 1.062 124 S CB -0.726 62.511 63.200 0.063 0.000 0.931 124 S HN 0.489 nan 8.310 nan 0.000 0.440 125 L N 1.276 122.585 121.223 0.143 0.000 2.127 125 L HA -0.181 4.159 4.340 0.000 0.000 0.211 125 L C 2.493 179.489 176.870 0.210 0.000 1.089 125 L CA 1.588 56.522 54.840 0.157 0.000 0.757 125 L CB -0.772 41.357 42.059 0.116 0.000 0.899 125 L HN 0.342 nan 8.230 nan 0.000 0.434 126 D N 0.508 121.032 120.400 0.207 0.000 2.097 126 D HA -0.187 4.453 4.640 0.000 0.000 0.197 126 D C 2.073 178.452 176.300 0.132 0.000 0.984 126 D CA 1.487 55.596 54.000 0.181 0.000 0.826 126 D CB 0.094 41.030 40.800 0.227 0.000 0.973 126 D HN 0.122 nan 8.370 nan 0.000 0.460 127 K N -0.858 119.620 120.400 0.130 0.000 2.103 127 K HA -0.096 4.224 4.320 0.000 0.000 0.207 127 K C 2.026 178.682 176.600 0.094 0.000 1.048 127 K CA 1.128 57.469 56.287 0.090 0.000 0.930 127 K CB -0.407 32.145 32.500 0.087 0.000 0.716 127 K HN 0.189 nan 8.250 nan 0.000 0.444 128 F N 1.890 121.843 119.950 0.005 0.000 2.000 128 F HA -0.196 4.331 4.527 0.000 0.000 0.295 128 F C 1.783 177.565 175.800 -0.029 0.000 1.159 128 F CA 1.435 59.427 58.000 -0.015 0.000 1.171 128 F CB -0.576 38.407 39.000 -0.027 0.000 0.971 128 F HN -0.145 nan 8.300 nan 0.000 0.479 129 L N 0.247 121.425 121.223 -0.074 0.000 2.151 129 L HA -0.324 4.016 4.340 0.000 0.000 0.215 129 L C 2.630 179.374 176.870 -0.211 0.000 1.084 129 L CA 1.311 56.032 54.840 -0.199 0.000 0.764 129 L CB -1.293 40.778 42.059 0.019 0.000 0.891 129 L HN 0.441 nan 8.230 nan 0.000 0.435 130 A N -1.178 121.566 122.820 -0.127 0.000 1.968 130 A HA -0.116 4.204 4.320 0.000 0.000 0.217 130 A C 2.473 179.960 177.584 -0.161 0.000 1.169 130 A CA 1.577 53.552 52.037 -0.102 0.000 0.638 130 A CB -0.299 18.677 19.000 -0.039 0.000 0.812 130 A HN 0.368 nan 8.150 nan 0.000 0.446 131 S N -0.403 115.170 115.700 -0.213 0.000 2.355 131 S HA -0.114 4.356 4.470 0.000 0.000 0.222 131 S C 1.909 176.333 174.600 -0.293 0.000 1.031 131 S CA 1.307 59.377 58.200 -0.217 0.000 0.993 131 S CB -0.458 62.620 63.200 -0.203 0.000 0.859 131 S HN 0.316 nan 8.310 nan 0.000 0.453 132 V N 1.785 121.428 119.914 -0.453 0.000 2.233 132 V HA -0.194 3.926 4.120 0.000 0.000 0.247 132 V C 2.469 178.343 176.094 -0.365 0.000 1.050 132 V CA 2.073 64.116 62.300 -0.428 0.000 1.010 132 V CB -0.918 30.593 31.823 -0.520 0.000 0.637 132 V HN 0.443 nan 8.190 nan 0.000 0.444 133 S N -0.563 114.935 115.700 -0.336 0.000 2.402 133 S HA -0.244 4.226 4.470 0.000 0.000 0.233 133 S C 1.973 176.339 174.600 -0.391 0.000 1.030 133 S CA 1.995 59.945 58.200 -0.416 0.000 1.003 133 S CB -0.478 62.629 63.200 -0.155 0.000 0.813 133 S HN 0.727 nan 8.310 nan 0.000 0.477 134 T N 1.641 116.046 114.554 -0.248 0.000 2.746 134 T HA -0.044 4.306 4.350 0.000 0.000 0.267 134 T C 1.895 176.487 174.700 -0.180 0.000 1.039 134 T CA 1.176 63.172 62.100 -0.173 0.000 1.142 134 T CB -0.304 68.490 68.868 -0.123 0.000 0.866 134 T HN 0.213 nan 8.240 nan 0.000 0.444 135 V N 1.706 121.492 119.914 -0.214 0.000 2.323 135 V HA -0.002 4.118 4.120 0.000 0.000 0.244 135 V C 2.245 178.200 176.094 -0.232 0.000 1.041 135 V CA 1.221 63.411 62.300 -0.184 0.000 1.025 135 V CB -0.587 31.141 31.823 -0.159 0.000 0.656 135 V HN 0.480 nan 8.190 nan 0.000 0.451 136 L N 0.888 121.889 121.223 -0.369 0.000 2.633 136 L HA -0.039 4.301 4.340 0.000 0.000 0.235 136 L C 1.916 178.521 176.870 -0.441 0.000 1.163 136 L CA 1.545 56.122 54.840 -0.438 0.000 0.859 136 L CB -1.163 40.461 42.059 -0.726 0.000 0.973 136 L HN 0.594 nan 8.230 nan 0.000 0.451 137 T N -6.028 108.345 114.554 -0.302 0.000 3.043 137 T HA 0.018 4.368 4.350 0.000 0.000 0.272 137 T C 1.575 176.359 174.700 0.139 0.000 0.990 137 T CA 0.381 62.524 62.100 0.071 0.000 0.897 137 T CB 0.159 69.088 68.868 0.100 0.000 1.111 137 T HN 0.254 nan 8.240 nan 0.000 0.529 138 S N 1.211 116.893 115.700 -0.030 0.000 2.603 138 S HA 0.142 4.612 4.470 0.000 0.000 0.229 138 S C 1.326 175.931 174.600 0.008 0.000 0.972 138 S CA -0.172 58.029 58.200 0.002 0.000 0.935 138 S CB -0.325 62.850 63.200 -0.041 0.000 0.769 138 S HN 0.263 nan 8.310 nan 0.000 0.536 139 K N 0.496 120.857 120.400 -0.066 0.000 2.413 139 K HA 0.258 4.578 4.320 0.000 0.000 0.204 139 K C -0.785 175.797 176.600 -0.029 0.000 1.041 139 K CA -0.360 55.887 56.287 -0.067 0.000 1.082 139 K CB -0.171 32.219 32.500 -0.182 0.000 0.871 139 K HN 0.449 nan 8.250 nan 0.000 0.535 140 Y N 2.785 123.111 120.300 0.043 0.000 2.702 140 Y HA -0.102 4.448 4.550 -0.000 0.000 0.336 140 Y C 1.316 177.273 175.900 0.095 0.000 1.235 140 Y CA 0.417 58.568 58.100 0.085 0.000 1.492 140 Y CB 0.359 38.855 38.460 0.059 0.000 1.308 140 Y HN 0.089 nan 8.280 nan 0.000 0.589 141 R N 0.000 120.634 120.500 0.224 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.180 56.100 0.133 0.000 0.921 141 R CB 0.000 30.347 30.300 0.079 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535