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 1kz1_1_E DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARGNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVILGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.348 176.300 0.079 0.000 2.045 12 D CA 0.000 54.025 54.000 0.042 0.000 0.868 12 D CB 0.000 40.814 40.800 0.023 0.000 0.688 13 L N 1.284 122.601 121.223 0.157 0.000 2.313 13 L HA 0.360 4.700 4.340 0.000 0.000 0.282 13 L C 0.187 177.209 176.870 0.253 0.000 1.092 13 L CA 0.063 55.008 54.840 0.174 0.000 0.831 13 L CB 0.546 42.682 42.059 0.130 0.000 1.159 13 L HN -0.227 nan 8.230 nan 0.000 0.442 14 K N 2.963 123.443 120.400 0.133 0.000 2.345 14 K HA 0.535 4.855 4.320 0.000 0.000 0.255 14 K C 0.046 176.696 176.600 0.083 0.000 0.934 14 K CA -0.498 55.858 56.287 0.116 0.000 0.801 14 K CB 2.219 34.759 32.500 0.065 0.000 1.137 14 K HN 0.678 nan 8.250 nan 0.000 0.424 15 G N 3.437 112.289 108.800 0.087 0.000 4.740 15 G HA2 0.184 4.144 3.960 0.000 0.000 0.290 15 G HA3 0.184 4.144 3.960 0.000 0.000 0.290 15 G C -1.512 173.420 174.900 0.053 0.000 1.333 15 G CA -0.936 44.197 45.100 0.055 0.000 0.923 15 G HN 0.240 nan 8.290 nan 0.000 0.559 16 P HA -0.136 nan 4.420 nan 0.000 0.219 16 P C 0.897 178.216 177.300 0.031 0.000 1.146 16 P CA 1.136 64.258 63.100 0.037 0.000 0.808 16 P CB 0.429 32.146 31.700 0.029 0.000 0.779 17 E N -0.817 119.399 120.200 0.028 0.000 2.476 17 E HA 0.176 4.526 4.350 0.000 0.000 0.196 17 E C 0.583 177.198 176.600 0.025 0.000 1.029 17 E CA -0.331 56.083 56.400 0.022 0.000 0.896 17 E CB -0.149 29.560 29.700 0.014 0.000 1.012 17 E HN 0.280 nan 8.360 nan 0.000 0.475 18 L N 1.929 123.173 121.223 0.035 0.000 2.426 18 L HA 0.232 4.572 4.340 0.000 0.000 0.271 18 L C 0.371 177.277 176.870 0.060 0.000 1.169 18 L CA -0.079 54.786 54.840 0.042 0.000 0.836 18 L CB 0.465 42.549 42.059 0.043 0.000 1.112 18 L HN -0.066 nan 8.230 nan 0.000 0.465 19 R N 3.869 124.417 120.500 0.079 0.000 2.343 19 R HA 0.587 4.927 4.340 0.000 0.000 0.320 19 R C -0.961 175.482 176.300 0.239 0.000 0.956 19 R CA -0.514 55.665 56.100 0.132 0.000 0.836 19 R CB 1.479 31.812 30.300 0.056 0.000 1.151 19 R HN 0.383 nan 8.270 nan 0.000 0.450 20 I N 4.193 124.893 120.570 0.217 0.000 2.474 20 I HA 0.345 4.515 4.170 0.000 0.000 0.294 20 I C -0.682 175.442 176.117 0.011 0.000 1.005 20 I CA -1.039 60.336 61.300 0.125 0.000 1.113 20 I CB 1.734 39.771 38.000 0.061 0.000 1.289 20 I HN 0.445 nan 8.210 nan 0.000 0.436 21 L N 7.300 128.364 121.223 -0.265 0.000 2.322 21 L HA 0.639 4.979 4.340 0.000 0.000 0.281 21 L C -1.009 175.713 176.870 -0.246 0.000 1.014 21 L CA -0.050 54.484 54.840 -0.511 0.000 0.815 21 L CB 1.377 42.700 42.059 -1.225 0.000 1.247 21 L HN 0.410 nan 8.230 nan 0.000 0.421 22 I N 5.666 126.150 120.570 -0.142 0.000 2.389 22 I HA 0.458 4.628 4.170 0.000 0.000 0.288 22 I C -0.983 175.104 176.117 -0.049 0.000 0.999 22 I CA -0.782 60.488 61.300 -0.050 0.000 1.129 22 I CB 1.927 39.952 38.000 0.042 0.000 1.288 22 I HN 0.288 nan 8.210 nan 0.000 0.444 23 V N 5.955 125.830 119.914 -0.065 0.000 2.448 23 V HA 0.442 4.562 4.120 0.000 0.000 0.295 23 V C -0.725 175.351 176.094 -0.030 0.000 1.025 23 V CA -0.616 61.626 62.300 -0.097 0.000 0.859 23 V CB 1.487 33.232 31.823 -0.129 0.000 0.988 23 V HN 0.852 nan 8.190 nan 0.000 0.431 24 H N 2.515 121.569 119.070 -0.027 0.000 2.821 24 H HA 0.912 5.468 4.556 0.000 0.000 0.373 24 H C -0.252 175.078 175.328 0.004 0.000 1.165 24 H CA -0.311 55.732 56.048 -0.008 0.000 1.154 24 H CB 1.588 31.362 29.762 0.019 0.000 1.765 24 H HN 0.764 nan 8.280 nan 0.000 0.549 25 A N 1.659 124.564 122.820 0.142 0.000 2.259 25 A HA 0.458 4.778 4.320 0.000 0.000 0.278 25 A C 0.637 178.364 177.584 0.238 0.000 1.107 25 A CA -0.836 51.265 52.037 0.107 0.000 0.828 25 A CB 0.469 19.529 19.000 0.099 0.000 1.111 25 A HN 0.886 nan 8.150 nan 0.000 0.498 26 R N -0.165 120.428 120.500 0.155 0.000 2.508 26 R HA 0.160 4.500 4.340 0.000 0.000 0.300 26 R C 0.700 177.068 176.300 0.114 0.000 0.970 26 R CA 0.282 56.480 56.100 0.164 0.000 1.102 26 R CB 0.738 31.113 30.300 0.126 0.000 1.246 26 R HN 0.750 nan 8.270 nan 0.000 0.539 27 G N 0.806 109.672 108.800 0.110 0.000 2.403 27 G HA2 0.122 4.082 3.960 0.000 0.000 0.259 27 G HA3 0.122 4.082 3.960 0.000 0.000 0.259 27 G C -0.287 174.665 174.900 0.087 0.000 1.244 27 G CA -0.261 44.895 45.100 0.094 0.000 0.849 27 G HN 0.381 nan 8.290 nan 0.000 0.532 28 N N -0.177 118.564 118.700 0.069 0.000 2.708 28 N HA -0.172 4.568 4.740 0.000 0.000 0.255 28 N C 0.936 176.474 175.510 0.048 0.000 1.046 28 N CA -0.063 53.022 53.050 0.057 0.000 0.715 28 N CB -0.579 37.946 38.487 0.064 0.000 0.895 28 N HN 0.329 nan 8.380 nan 0.000 0.545 29 L N 0.535 121.784 121.223 0.042 0.000 2.187 29 L HA -0.174 4.166 4.340 0.000 0.000 0.213 29 L C 2.320 179.194 176.870 0.007 0.000 1.100 29 L CA 1.801 56.656 54.840 0.024 0.000 0.765 29 L CB -0.392 41.683 42.059 0.027 0.000 0.904 29 L HN 0.463 nan 8.230 nan 0.000 0.437 30 Q N -1.544 118.263 119.800 0.013 0.000 2.181 30 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 30 Q C 2.145 178.146 176.000 0.001 0.000 0.980 30 Q CA 1.687 57.493 55.803 0.005 0.000 0.862 30 Q CB -0.203 28.541 28.738 0.010 0.000 0.905 30 Q HN 0.623 nan 8.270 nan 0.000 0.429 31 A N 0.327 123.154 122.820 0.011 0.000 1.956 31 A HA -0.029 4.291 4.320 0.000 0.000 0.212 31 A C 1.947 179.535 177.584 0.007 0.000 1.188 31 A CA 0.229 52.272 52.037 0.011 0.000 0.675 31 A CB -0.038 18.981 19.000 0.031 0.000 0.845 31 A HN 0.158 nan 8.150 nan 0.000 0.455 32 I N 0.478 121.054 120.570 0.009 0.000 2.163 32 I HA -0.247 3.923 4.170 0.000 0.000 0.243 32 I C 2.397 178.466 176.117 -0.080 0.000 1.085 32 I CA 1.959 63.250 61.300 -0.015 0.000 1.347 32 I CB -1.368 36.611 38.000 -0.035 0.000 1.044 32 I HN 0.555 nan 8.210 nan 0.000 0.408 33 E N 1.017 121.164 120.200 -0.088 0.000 2.049 33 E HA -0.224 4.126 4.350 0.000 0.000 0.198 33 E C -0.564 175.992 176.600 -0.073 0.000 1.007 33 E CA 2.002 58.343 56.400 -0.098 0.000 0.809 33 E CB -0.644 29.018 29.700 -0.063 0.000 0.749 33 E HN 0.287 nan 8.360 nan 0.000 0.450 34 P HA -0.132 nan 4.420 nan 0.000 0.218 34 P C 1.226 178.480 177.300 -0.075 0.000 1.149 34 P CA 1.070 64.131 63.100 -0.065 0.000 0.817 34 P CB -0.029 31.631 31.700 -0.067 0.000 0.785 35 L N -1.237 119.953 121.223 -0.054 0.000 1.994 35 L HA -0.149 4.191 4.340 0.000 0.000 0.208 35 L C 2.403 179.279 176.870 0.010 0.000 1.071 35 L CA 1.394 56.213 54.840 -0.035 0.000 0.745 35 L CB -1.257 40.865 42.059 0.105 0.000 0.892 35 L HN -0.145 nan 8.230 nan 0.000 0.431 36 V N 0.161 120.078 119.914 0.004 0.000 2.295 36 V HA -0.331 3.789 4.120 0.000 0.000 0.246 36 V C 2.583 178.676 176.094 -0.002 0.000 1.049 36 V CA 2.090 64.394 62.300 0.007 0.000 1.024 36 V CB -0.575 31.195 31.823 -0.088 0.000 0.648 36 V HN 0.453 nan 8.190 nan 0.000 0.447 37 K N 0.251 120.632 120.400 -0.032 0.000 2.063 37 K HA -0.173 4.147 4.320 0.000 0.000 0.208 37 K C 2.147 178.729 176.600 -0.030 0.000 1.048 37 K CA 1.831 58.101 56.287 -0.028 0.000 0.928 37 K CB -0.658 31.818 32.500 -0.039 0.000 0.713 37 K HN 0.484 nan 8.250 nan 0.000 0.442 38 G N 0.243 109.010 108.800 -0.055 0.000 2.418 38 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 38 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 38 G C 1.578 176.453 174.900 -0.043 0.000 1.158 38 G CA 0.887 45.940 45.100 -0.079 0.000 0.771 38 G HN 0.454 nan 8.290 nan 0.000 0.545 39 A N 0.138 122.954 122.820 -0.007 0.000 1.877 39 A HA 0.058 4.378 4.320 0.000 0.000 0.216 39 A C 2.625 180.243 177.584 0.057 0.000 1.186 39 A CA 1.923 53.992 52.037 0.054 0.000 0.620 39 A CB -0.703 18.377 19.000 0.134 0.000 0.822 39 A HN 0.255 nan 8.150 nan 0.000 0.443 40 V N 0.027 119.967 119.914 0.043 0.000 2.261 40 V HA -0.282 3.838 4.120 0.000 0.000 0.246 40 V C 2.432 178.548 176.094 0.035 0.000 1.047 40 V CA 2.352 64.677 62.300 0.043 0.000 1.015 40 V CB -0.946 30.897 31.823 0.032 0.000 0.642 40 V HN 0.643 nan 8.190 nan 0.000 0.446 41 E N -0.165 120.044 120.200 0.015 0.000 2.085 41 E HA -0.215 4.135 4.350 0.000 0.000 0.194 41 E C 2.283 178.890 176.600 0.011 0.000 0.994 41 E CA 1.889 58.292 56.400 0.005 0.000 0.801 41 E CB -0.294 29.398 29.700 -0.013 0.000 0.743 41 E HN 0.590 nan 8.360 nan 0.000 0.453 42 T N 0.911 115.479 114.554 0.022 0.000 2.746 42 T HA -0.145 4.205 4.350 0.000 0.000 0.267 42 T C 1.885 176.653 174.700 0.114 0.000 1.039 42 T CA 1.137 63.263 62.100 0.044 0.000 1.142 42 T CB -0.097 68.811 68.868 0.066 0.000 0.866 42 T HN 0.140 nan 8.240 nan 0.000 0.444 43 M N 0.153 119.844 119.600 0.152 0.000 2.086 43 M HA 0.002 4.482 4.480 0.000 0.000 0.261 43 M C 2.225 178.602 176.300 0.129 0.000 1.067 43 M CA 1.586 57.012 55.300 0.209 0.000 1.116 43 M CB -0.549 32.130 32.600 0.131 0.000 1.348 43 M HN 0.224 nan 8.290 nan 0.000 0.407 44 I N 0.170 120.781 120.570 0.069 0.000 2.090 44 I HA -0.281 3.889 4.170 0.000 0.000 0.236 44 I C 2.242 178.364 176.117 0.009 0.000 1.064 44 I CA 1.622 62.946 61.300 0.039 0.000 1.324 44 I CB -0.507 37.509 38.000 0.026 0.000 1.044 44 I HN 0.313 nan 8.210 nan 0.000 0.399 45 E N 0.472 120.664 120.200 -0.012 0.000 2.106 45 E HA -0.250 4.100 4.350 0.000 0.000 0.192 45 E C 2.064 178.608 176.600 -0.094 0.000 0.984 45 E CA 1.137 57.512 56.400 -0.042 0.000 0.806 45 E CB -0.015 29.661 29.700 -0.039 0.000 0.750 45 E HN 0.361 nan 8.360 nan 0.000 0.458 46 K N -0.461 119.839 120.400 -0.167 0.000 2.308 46 K HA 0.014 4.334 4.320 0.000 0.000 0.197 46 K C 1.193 177.455 176.600 -0.564 0.000 1.049 46 K CA 0.433 56.493 56.287 -0.378 0.000 0.991 46 K CB 0.519 32.721 32.500 -0.496 0.000 0.836 46 K HN 0.128 nan 8.250 nan 0.000 0.500 47 H N -0.059 119.017 119.070 0.009 0.000 2.784 47 H HA 0.131 4.687 4.556 0.000 0.000 0.273 47 H C -0.555 174.781 175.328 0.013 0.000 1.112 47 H CA 0.101 56.157 56.048 0.013 0.000 1.162 47 H CB 0.900 30.673 29.762 0.018 0.000 1.586 47 H HN 0.196 nan 8.280 nan 0.000 0.548 48 D N 0.528 120.963 120.400 0.059 0.000 2.945 48 D HA -0.141 4.499 4.640 0.000 0.000 0.225 48 D C 0.147 176.484 176.300 0.061 0.000 1.158 48 D CA 0.360 54.388 54.000 0.046 0.000 0.805 48 D CB -1.790 39.031 40.800 0.035 0.000 1.098 48 D HN 0.113 nan 8.370 nan 0.000 0.426 49 V N 0.236 120.200 119.914 0.083 0.000 2.715 49 V HA 0.016 4.136 4.120 0.000 0.000 0.299 49 V C 1.203 177.329 176.094 0.053 0.000 1.054 49 V CA 0.149 62.492 62.300 0.072 0.000 1.077 49 V CB 1.145 33.018 31.823 0.084 0.000 0.972 49 V HN -0.019 nan 8.190 nan 0.000 0.484 50 K N 3.593 124.021 120.400 0.046 0.000 2.205 50 K HA 0.255 4.575 4.320 0.000 0.000 0.279 50 K C 0.849 177.474 176.600 0.041 0.000 1.027 50 K CA -0.685 55.625 56.287 0.038 0.000 0.932 50 K CB 0.983 33.502 32.500 0.032 0.000 1.032 50 K HN 0.429 nan 8.250 nan 0.000 0.466 51 L N 2.941 124.185 121.223 0.035 0.000 2.081 51 L HA -0.211 4.129 4.340 0.000 0.000 0.212 51 L C 1.119 178.013 176.870 0.040 0.000 1.080 51 L CA 2.172 57.033 54.840 0.036 0.000 0.754 51 L CB -0.488 41.588 42.059 0.028 0.000 0.893 51 L HN 0.661 nan 8.230 nan 0.000 0.433 52 E N -0.527 119.695 120.200 0.036 0.000 2.274 52 E HA -0.101 4.249 4.350 0.000 0.000 0.194 52 E C 1.395 178.024 176.600 0.049 0.000 0.996 52 E CA 0.533 56.956 56.400 0.038 0.000 0.840 52 E CB -0.268 29.449 29.700 0.028 0.000 0.772 52 E HN 0.404 nan 8.360 nan 0.000 0.491 53 N N 0.209 118.941 118.700 0.053 0.000 2.314 53 N HA 0.135 4.875 4.740 0.000 0.000 0.200 53 N C -0.519 175.052 175.510 0.101 0.000 1.135 53 N CA 0.206 53.298 53.050 0.070 0.000 0.835 53 N CB 0.509 39.031 38.487 0.058 0.000 0.989 53 N HN 0.198 nan 8.380 nan 0.000 0.478 54 I N 0.806 121.429 120.570 0.088 0.000 2.355 54 I HA 0.195 4.365 4.170 0.000 0.000 0.288 54 I C -0.648 175.522 176.117 0.089 0.000 0.999 54 I CA -0.733 60.620 61.300 0.088 0.000 1.163 54 I CB 1.396 39.435 38.000 0.064 0.000 1.316 54 I HN -0.309 nan 8.210 nan 0.000 0.454 55 D N 7.358 127.818 120.400 0.099 0.000 2.192 55 D HA 0.584 5.224 4.640 0.000 0.000 0.246 55 D C -0.371 175.940 176.300 0.018 0.000 1.042 55 D CA -0.065 53.985 54.000 0.083 0.000 0.847 55 D CB 2.397 43.295 40.800 0.162 0.000 1.186 55 D HN 0.269 nan 8.370 nan 0.000 0.461 56 I N 1.857 122.447 120.570 0.034 0.000 2.447 56 I HA 0.265 4.435 4.170 0.000 0.000 0.287 56 I C 0.088 176.215 176.117 0.017 0.000 1.023 56 I CA -0.578 60.748 61.300 0.042 0.000 1.083 56 I CB 1.570 39.626 38.000 0.094 0.000 1.245 56 I HN 0.097 nan 8.210 nan 0.000 0.434 57 E N 3.982 124.156 120.200 -0.043 0.000 2.359 57 E HA 0.655 5.005 4.350 0.000 0.000 0.266 57 E C -1.026 175.410 176.600 -0.274 0.000 0.920 57 E CA -0.843 55.495 56.400 -0.102 0.000 0.788 57 E CB 2.584 32.230 29.700 -0.090 0.000 1.279 57 E HN 0.619 nan 8.360 nan 0.000 0.438 58 S N -0.401 115.115 115.700 -0.307 0.000 2.599 58 S HA 0.787 5.257 4.470 0.000 0.000 0.287 58 S C -0.551 173.903 174.600 -0.243 0.000 1.105 58 S CA -0.752 57.134 58.200 -0.523 0.000 0.899 58 S CB 1.530 64.387 63.200 -0.571 0.000 1.100 58 S HN 0.460 nan 8.310 nan 0.000 0.482 59 V N -2.167 117.628 119.914 -0.198 0.000 3.102 59 V HA 0.672 4.792 4.120 0.000 0.000 0.312 59 V C -2.589 173.490 176.094 -0.026 0.000 1.135 59 V CA -2.401 59.852 62.300 -0.078 0.000 1.022 59 V CB 0.988 32.777 31.823 -0.057 0.000 1.056 59 V HN 0.620 nan 8.190 nan 0.000 0.436 60 P HA 0.127 nan 4.420 nan 0.000 0.214 60 P C 0.647 177.992 177.300 0.076 0.000 1.163 60 P CA 2.061 65.190 63.100 0.049 0.000 0.883 60 P CB 0.031 31.767 31.700 0.059 0.000 0.788 61 G N -2.708 106.152 108.800 0.099 0.000 2.733 61 G HA2 0.344 4.304 3.960 0.000 0.000 0.288 61 G HA3 0.344 4.304 3.960 0.000 0.000 0.288 61 G C 0.598 175.575 174.900 0.128 0.000 1.373 61 G CA -0.154 45.025 45.100 0.130 0.000 0.895 61 G HN -0.192 nan 8.290 nan 0.000 0.479 62 S N -0.609 115.173 115.700 0.137 0.000 2.383 62 S HA -0.127 4.343 4.470 0.000 0.000 0.229 62 S C 1.613 176.271 174.600 0.098 0.000 1.030 62 S CA 1.338 59.593 58.200 0.091 0.000 1.002 62 S CB -0.315 62.934 63.200 0.083 0.000 0.829 62 S HN 0.606 nan 8.310 nan 0.000 0.467 63 W N 2.361 123.666 121.300 0.008 0.000 2.325 63 W HA -0.199 4.461 4.660 0.000 0.000 0.299 63 W C 1.004 177.519 176.519 -0.006 0.000 1.215 63 W CA 1.600 58.947 57.345 0.002 0.000 1.244 63 W CB -0.183 29.296 29.460 0.032 0.000 1.140 63 W HN 0.320 nan 8.180 nan 0.000 0.523 64 E N 0.556 120.768 120.200 0.019 0.000 2.502 64 E HA -0.039 4.312 4.350 0.000 0.000 0.194 64 E C 2.109 178.626 176.600 -0.137 0.000 1.062 64 E CA 0.315 56.668 56.400 -0.077 0.000 0.867 64 E CB -0.557 29.171 29.700 0.048 0.000 0.888 64 E HN 0.291 nan 8.360 nan 0.000 0.510 65 L N 0.782 121.921 121.223 -0.139 0.000 2.012 65 L HA -0.157 4.183 4.340 0.000 0.000 0.210 65 L C -0.662 176.108 176.870 -0.167 0.000 1.073 65 L CA 1.522 56.280 54.840 -0.137 0.000 0.748 65 L CB -1.213 40.772 42.059 -0.123 0.000 0.891 65 L HN 0.183 nan 8.230 nan 0.000 0.431 66 P HA -0.164 nan 4.420 nan 0.000 0.216 66 P C 1.487 178.685 177.300 -0.170 0.000 1.153 66 P CA 1.200 64.178 63.100 -0.203 0.000 0.848 66 P CB 0.000 31.545 31.700 -0.259 0.000 0.787 67 Q N -0.924 118.762 119.800 -0.191 0.000 2.119 67 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 67 Q C 2.368 178.315 176.000 -0.089 0.000 0.972 67 Q CA 1.693 57.419 55.803 -0.128 0.000 0.847 67 Q CB -0.994 27.672 28.738 -0.119 0.000 0.903 67 Q HN 0.269 nan 8.270 nan 0.000 0.433 68 G N 1.261 110.004 108.800 -0.094 0.000 2.421 68 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 68 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 68 G C 1.463 176.316 174.900 -0.078 0.000 1.171 68 G CA 0.534 45.588 45.100 -0.077 0.000 0.775 68 G HN 0.214 nan 8.290 nan 0.000 0.543 69 I N 0.022 120.533 120.570 -0.097 0.000 2.226 69 I HA -0.125 4.045 4.170 0.000 0.000 0.245 69 I C 2.843 178.923 176.117 -0.062 0.000 1.100 69 I CA 1.037 62.279 61.300 -0.096 0.000 1.374 69 I CB -0.206 37.727 38.000 -0.111 0.000 1.057 69 I HN 0.109 nan 8.210 nan 0.000 0.413 70 R N 1.245 121.708 120.500 -0.062 0.000 2.073 70 R HA -0.189 4.151 4.340 0.000 0.000 0.234 70 R C 2.373 178.663 176.300 -0.016 0.000 1.134 70 R CA 1.692 57.768 56.100 -0.040 0.000 0.952 70 R CB -0.269 30.001 30.300 -0.051 0.000 0.850 70 R HN 0.349 nan 8.270 nan 0.000 0.433 71 A N 0.290 123.098 122.820 -0.020 0.000 1.877 71 A HA -0.145 4.175 4.320 0.000 0.000 0.216 71 A C 2.240 179.837 177.584 0.021 0.000 1.186 71 A CA 2.014 54.048 52.037 -0.003 0.000 0.620 71 A CB -0.611 18.383 19.000 -0.010 0.000 0.822 71 A HN 0.448 nan 8.150 nan 0.000 0.443 72 S N 0.040 115.753 115.700 0.023 0.000 2.382 72 S HA -0.129 4.341 4.470 0.000 0.000 0.228 72 S C 1.783 176.489 174.600 0.176 0.000 1.027 72 S CA 1.429 59.679 58.200 0.083 0.000 0.991 72 S CB -0.623 62.595 63.200 0.030 0.000 0.823 72 S HN 0.765 nan 8.310 nan 0.000 0.469 73 I N -0.653 119.995 120.570 0.130 0.000 3.291 73 I HA 0.170 4.340 4.170 0.000 0.000 0.279 73 I C 1.972 178.145 176.117 0.092 0.000 1.294 73 I CA 0.683 62.093 61.300 0.183 0.000 1.428 73 I CB -0.367 37.709 38.000 0.128 0.000 1.070 73 I HN 0.162 nan 8.210 nan 0.000 0.478 74 A N 1.759 124.614 122.820 0.057 0.000 1.935 74 A HA 0.042 4.362 4.320 0.000 0.000 0.214 74 A C 2.413 180.010 177.584 0.022 0.000 1.178 74 A CA 0.629 52.683 52.037 0.027 0.000 0.640 74 A CB -0.275 18.734 19.000 0.015 0.000 0.825 74 A HN 0.377 nan 8.150 nan 0.000 0.447 75 R N -0.143 120.379 120.500 0.037 0.000 2.055 75 R HA 0.078 4.418 4.340 0.000 0.000 0.226 75 R C 0.162 176.456 176.300 -0.011 0.000 1.135 75 R CA 1.108 57.220 56.100 0.021 0.000 0.959 75 R CB -0.057 30.266 30.300 0.038 0.000 0.854 75 R HN 0.449 nan 8.270 nan 0.000 0.431 76 N N -0.633 118.057 118.700 -0.016 0.000 2.525 76 N HA 0.225 4.965 4.740 0.000 0.000 0.288 76 N C -0.973 174.351 175.510 -0.311 0.000 1.242 76 N CA -0.289 52.640 53.050 -0.202 0.000 0.905 76 N CB 1.805 40.088 38.487 -0.341 0.000 1.258 76 N HN -0.130 nan 8.380 nan 0.000 0.551 77 T N 1.373 115.656 114.554 -0.451 0.000 2.758 77 T HA 0.470 4.820 4.350 0.000 0.000 0.285 77 T C -0.969 173.423 174.700 -0.513 0.000 0.981 77 T CA -0.148 61.758 62.100 -0.324 0.000 0.965 77 T CB -0.087 68.673 68.868 -0.179 0.000 0.927 77 T HN 0.216 nan 8.240 nan 0.000 0.448 78 Y N 0.777 121.072 120.300 -0.008 0.000 2.499 78 Y HA 0.353 4.903 4.550 0.000 0.000 0.347 78 Y C 1.186 177.081 175.900 -0.008 0.000 0.987 78 Y CA -1.260 56.836 58.100 -0.007 0.000 1.044 78 Y CB 1.510 39.965 38.460 -0.008 0.000 1.245 78 Y HN 0.573 nan 8.280 nan 0.000 0.461 79 D N 1.066 121.564 120.400 0.163 0.000 2.305 79 D HA 0.270 4.910 4.640 0.000 0.000 0.206 79 D C 0.103 176.446 176.300 0.071 0.000 0.974 79 D CA 0.841 54.891 54.000 0.084 0.000 0.871 79 D CB 0.616 41.450 40.800 0.057 0.000 0.947 79 D HN 0.496 nan 8.370 nan 0.000 0.516 80 A N -0.006 122.866 122.820 0.087 0.000 2.601 80 A HA 0.543 4.863 4.320 0.000 0.000 0.291 80 A C -1.497 176.081 177.584 -0.009 0.000 1.075 80 A CA -0.560 51.495 52.037 0.030 0.000 0.671 80 A CB 1.576 20.582 19.000 0.010 0.000 1.277 80 A HN -0.101 nan 8.150 nan 0.000 0.417 81 V N 0.880 120.762 119.914 -0.053 0.000 2.841 81 V HA 0.595 4.715 4.120 0.000 0.000 0.310 81 V C -0.850 175.186 176.094 -0.096 0.000 1.090 81 V CA -0.287 61.945 62.300 -0.114 0.000 0.930 81 V CB 1.885 33.628 31.823 -0.135 0.000 1.014 81 V HN 0.731 nan 8.190 nan 0.000 0.425 82 I N 2.635 123.147 120.570 -0.097 0.000 2.436 82 I HA 0.649 4.819 4.170 0.000 0.000 0.289 82 I C 0.510 176.556 176.117 -0.119 0.000 1.010 82 I CA -0.413 60.829 61.300 -0.096 0.000 1.098 82 I CB 2.058 40.056 38.000 -0.003 0.000 1.266 82 I HN 0.756 nan 8.210 nan 0.000 0.434 83 G N 7.359 116.051 108.800 -0.180 0.000 2.370 83 G HA2 0.729 4.689 3.960 0.000 0.000 0.317 83 G HA3 0.729 4.689 3.960 0.000 0.000 0.317 83 G C -0.728 174.055 174.900 -0.195 0.000 1.162 83 G CA -0.335 44.671 45.100 -0.158 0.000 0.922 83 G HN 0.473 nan 8.290 nan 0.000 0.454 84 I N 1.930 122.453 120.570 -0.078 0.000 2.433 84 I HA 0.712 4.882 4.170 0.000 0.000 0.292 84 I C 0.519 176.654 176.117 0.030 0.000 1.001 84 I CA -0.570 60.704 61.300 -0.044 0.000 1.119 84 I CB 2.377 40.452 38.000 0.125 0.000 1.289 84 I HN 0.614 nan 8.210 nan 0.000 0.438 85 G N 4.391 113.199 108.800 0.013 0.000 2.677 85 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 85 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 85 G C -1.951 172.996 174.900 0.079 0.000 1.435 85 G CA -0.401 44.734 45.100 0.058 0.000 0.826 85 G HN 0.283 nan 8.290 nan 0.000 0.491 86 V N 1.161 121.136 119.914 0.101 0.000 2.482 86 V HA 0.498 4.618 4.120 0.000 0.000 0.295 86 V C -0.366 175.810 176.094 0.137 0.000 1.026 86 V CA -0.493 61.878 62.300 0.117 0.000 0.856 86 V CB 1.299 33.187 31.823 0.108 0.000 1.001 86 V HN 0.604 nan 8.190 nan 0.000 0.424 87 L N 6.136 127.464 121.223 0.176 0.000 2.313 87 L HA 0.642 4.982 4.340 0.000 0.000 0.283 87 L C -0.680 176.417 176.870 0.378 0.000 1.013 87 L CA -0.380 54.620 54.840 0.267 0.000 0.816 87 L CB 1.892 44.072 42.059 0.202 0.000 1.236 87 L HN 0.481 nan 8.230 nan 0.000 0.419 88 I N 3.146 123.879 120.570 0.271 0.000 2.433 88 I HA 0.263 4.433 4.170 0.000 0.000 0.292 88 I C -0.056 175.972 176.117 -0.149 0.000 1.001 88 I CA -1.042 60.282 61.300 0.039 0.000 1.119 88 I CB 1.943 39.955 38.000 0.019 0.000 1.289 88 I HN 0.436 nan 8.210 nan 0.000 0.438 89 K N 4.618 124.553 120.400 -0.776 0.000 2.472 89 K HA 0.285 4.605 4.320 0.000 0.000 0.280 89 K C 0.033 176.473 176.600 -0.266 0.000 1.028 89 K CA 0.305 56.057 56.287 -0.891 0.000 1.045 89 K CB 0.512 32.360 32.500 -1.086 0.000 0.902 89 K HN 0.736 nan 8.250 nan 0.000 0.478 90 G N 1.410 110.166 108.800 -0.074 0.000 2.990 90 G HA2 0.189 4.149 3.960 0.000 0.000 0.208 90 G HA3 0.189 4.149 3.960 0.000 0.000 0.208 90 G C 0.004 174.899 174.900 -0.008 0.000 1.334 90 G CA -0.472 44.621 45.100 -0.010 0.000 1.024 90 G HN 0.571 nan 8.290 nan 0.000 0.574 91 S N -0.713 114.993 115.700 0.011 0.000 2.496 91 S HA 0.079 4.549 4.470 0.000 0.000 0.224 91 S C 1.464 176.082 174.600 0.031 0.000 0.996 91 S CA 1.079 59.285 58.200 0.010 0.000 0.927 91 S CB -0.228 62.975 63.200 0.006 0.000 0.774 91 S HN 0.939 nan 8.310 nan 0.000 0.524 92 T N -0.977 113.614 114.554 0.062 0.000 2.864 92 T HA 0.431 4.781 4.350 0.000 0.000 0.276 92 T C 0.724 175.491 174.700 0.112 0.000 1.006 92 T CA -0.733 61.419 62.100 0.086 0.000 0.970 92 T CB 0.437 69.363 68.868 0.097 0.000 1.420 92 T HN -0.136 nan 8.240 nan 0.000 0.601 93 M N 0.200 119.881 119.600 0.135 0.000 2.431 93 M HA 0.174 4.654 4.480 0.000 0.000 0.237 93 M C 1.523 177.884 176.300 0.102 0.000 1.130 93 M CA 0.300 55.642 55.300 0.070 0.000 1.002 93 M CB -1.835 30.823 32.600 0.097 0.000 1.524 93 M HN 0.887 nan 8.290 nan 0.000 0.482 94 H N 0.856 119.995 119.070 0.115 0.000 2.289 94 H HA -0.248 4.308 4.556 0.000 0.000 0.296 94 H C 1.760 177.159 175.328 0.118 0.000 1.091 94 H CA 2.595 58.720 56.048 0.130 0.000 1.274 94 H CB -0.338 29.486 29.762 0.102 0.000 1.364 94 H HN 0.315 nan 8.280 nan 0.000 0.490 95 F N 1.410 121.341 119.950 -0.032 0.000 2.091 95 F HA -0.228 4.299 4.527 0.000 0.000 0.299 95 F C 2.127 177.839 175.800 -0.148 0.000 1.103 95 F CA 2.194 60.140 58.000 -0.090 0.000 1.228 95 F CB -0.315 38.672 39.000 -0.022 0.000 0.984 95 F HN 0.253 nan 8.300 nan 0.000 0.477 96 E N -0.668 119.421 120.200 -0.186 0.000 2.072 96 E HA -0.196 4.154 4.350 0.000 0.000 0.191 96 E C 1.995 178.344 176.600 -0.418 0.000 0.985 96 E CA 1.877 58.038 56.400 -0.399 0.000 0.801 96 E CB -0.612 28.836 29.700 -0.420 0.000 0.750 96 E HN 0.538 nan 8.360 nan 0.000 0.452 97 Y N 0.237 120.480 120.300 -0.094 0.000 2.263 97 Y HA -0.027 4.523 4.550 0.000 0.000 0.292 97 Y C 2.157 178.008 175.900 -0.081 0.000 1.130 97 Y CA 0.818 58.878 58.100 -0.067 0.000 1.179 97 Y CB -0.606 37.834 38.460 -0.033 0.000 0.998 97 Y HN 0.142 nan 8.280 nan 0.000 0.532 98 I N -3.501 117.027 120.570 -0.069 0.000 2.500 98 I HA -0.068 4.102 4.170 0.000 0.000 0.252 98 I C 2.070 178.149 176.117 -0.064 0.000 1.142 98 I CA 1.165 62.461 61.300 -0.006 0.000 1.451 98 I CB -0.597 37.326 38.000 -0.129 0.000 1.093 98 I HN -0.129 nan 8.210 nan 0.000 0.430 99 S N 1.094 116.631 115.700 -0.271 0.000 2.359 99 S HA -0.245 4.225 4.470 0.000 0.000 0.224 99 S C 1.957 176.463 174.600 -0.157 0.000 1.035 99 S CA 2.019 60.031 58.200 -0.314 0.000 1.018 99 S CB -0.431 62.378 63.200 -0.650 0.000 0.876 99 S HN 0.640 nan 8.310 nan 0.000 0.448 100 E N 1.067 121.209 120.200 -0.097 0.000 2.077 100 E HA -0.138 4.212 4.350 0.000 0.000 0.193 100 E C 2.126 178.805 176.600 0.132 0.000 0.989 100 E CA 1.019 57.443 56.400 0.040 0.000 0.800 100 E CB -0.234 29.522 29.700 0.093 0.000 0.746 100 E HN 0.474 nan 8.360 nan 0.000 0.452 101 A N 0.459 123.351 122.820 0.119 0.000 1.930 101 A HA -0.089 4.231 4.320 0.000 0.000 0.217 101 A C 2.362 179.945 177.584 -0.002 0.000 1.175 101 A CA 1.203 53.309 52.037 0.116 0.000 0.627 101 A CB -0.454 18.689 19.000 0.238 0.000 0.815 101 A HN 0.222 nan 8.150 nan 0.000 0.443 102 V N -0.450 119.440 119.914 -0.040 0.000 2.358 102 V HA -0.195 3.925 4.120 0.000 0.000 0.246 102 V C 2.556 178.577 176.094 -0.121 0.000 1.047 102 V CA 1.844 64.067 62.300 -0.130 0.000 1.035 102 V CB -0.649 31.114 31.823 -0.100 0.000 0.658 102 V HN 0.358 nan 8.190 nan 0.000 0.452 103 V N -0.513 119.335 119.914 -0.109 0.000 2.343 103 V HA -0.260 3.860 4.120 0.000 0.000 0.247 103 V C 2.417 178.408 176.094 -0.172 0.000 1.051 103 V CA 1.988 64.192 62.300 -0.161 0.000 1.036 103 V CB -0.857 30.848 31.823 -0.197 0.000 0.654 103 V HN 0.612 nan 8.190 nan 0.000 0.451 104 H N 0.107 119.127 119.070 -0.084 0.000 2.423 104 H HA -0.054 4.502 4.556 0.000 0.000 0.297 104 H C 2.375 177.646 175.328 -0.094 0.000 1.075 104 H CA 1.500 57.505 56.048 -0.073 0.000 1.342 104 H CB -0.410 29.321 29.762 -0.051 0.000 1.395 104 H HN 0.495 nan 8.280 nan 0.000 0.530 105 G N 0.891 109.680 108.800 -0.018 0.000 2.418 105 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 105 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 105 G C 1.917 176.752 174.900 -0.107 0.000 1.158 105 G CA 0.414 45.453 45.100 -0.102 0.000 0.771 105 G HN 0.253 nan 8.290 nan 0.000 0.545 106 L N -0.520 120.630 121.223 -0.122 0.000 2.093 106 L HA -0.026 4.314 4.340 0.000 0.000 0.208 106 L C 2.798 179.607 176.870 -0.100 0.000 1.085 106 L CA 1.326 56.091 54.840 -0.125 0.000 0.755 106 L CB -0.311 41.659 42.059 -0.149 0.000 0.904 106 L HN 0.302 nan 8.230 nan 0.000 0.435 107 M N 0.061 119.606 119.600 -0.092 0.000 2.132 107 M HA -0.182 4.298 4.480 0.000 0.000 0.263 107 M C 2.352 178.627 176.300 -0.042 0.000 1.065 107 M CA 1.685 56.942 55.300 -0.073 0.000 1.122 107 M CB -0.446 32.105 32.600 -0.082 0.000 1.365 107 M HN 0.001 nan 8.290 nan 0.000 0.411 108 R N -0.547 119.937 120.500 -0.028 0.000 2.081 108 R HA -0.108 4.232 4.340 0.000 0.000 0.235 108 R C 1.775 178.054 176.300 -0.036 0.000 1.131 108 R CA 1.938 58.025 56.100 -0.021 0.000 0.960 108 R CB -0.528 29.762 30.300 -0.018 0.000 0.856 108 R HN 0.371 nan 8.270 nan 0.000 0.436 109 V N 0.580 120.462 119.914 -0.054 0.000 2.407 109 V HA -0.157 3.963 4.120 0.000 0.000 0.248 109 V C 2.411 178.480 176.094 -0.042 0.000 1.055 109 V CA 2.046 64.314 62.300 -0.053 0.000 1.049 109 V CB -0.805 30.975 31.823 -0.073 0.000 0.662 109 V HN 0.684 nan 8.190 nan 0.000 0.455 110 G N -0.368 108.403 108.800 -0.047 0.000 2.404 110 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 110 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 110 G C 1.575 176.460 174.900 -0.026 0.000 1.174 110 G CA 0.817 45.894 45.100 -0.038 0.000 0.780 110 G HN 0.455 nan 8.290 nan 0.000 0.537 111 L N 0.369 121.577 121.223 -0.025 0.000 2.093 111 L HA -0.041 4.299 4.340 0.000 0.000 0.208 111 L C 2.509 179.371 176.870 -0.014 0.000 1.085 111 L CA 1.051 55.881 54.840 -0.016 0.000 0.755 111 L CB -0.363 41.688 42.059 -0.013 0.000 0.904 111 L HN 0.094 nan 8.230 nan 0.000 0.435 112 D N -0.326 120.064 120.400 -0.016 0.000 2.097 112 D HA -0.150 4.491 4.640 0.000 0.000 0.195 112 D C 2.377 178.671 176.300 -0.011 0.000 0.989 112 D CA 1.802 55.793 54.000 -0.014 0.000 0.827 112 D CB -0.052 40.737 40.800 -0.018 0.000 0.966 112 D HN 0.316 nan 8.370 nan 0.000 0.456 113 S N -1.342 114.351 115.700 -0.011 0.000 2.501 113 S HA 0.221 4.691 4.470 0.000 0.000 0.220 113 S C 1.862 176.461 174.600 -0.002 0.000 0.997 113 S CA 0.888 59.085 58.200 -0.005 0.000 0.919 113 S CB 0.464 63.663 63.200 -0.002 0.000 0.778 113 S HN 0.325 nan 8.310 nan 0.000 0.523 114 G N 0.449 109.246 108.800 -0.005 0.000 2.179 114 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 114 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 114 G C 0.059 174.959 174.900 0.001 0.000 0.977 114 G CA 0.177 45.275 45.100 -0.003 0.000 0.641 114 G HN 0.748 nan 8.290 nan 0.000 0.533 115 V N 2.167 122.084 119.914 0.004 0.000 2.432 115 V HA 0.431 4.551 4.120 0.000 0.000 0.275 115 V C -1.621 174.471 176.094 -0.004 0.000 1.043 115 V CA -1.579 60.728 62.300 0.012 0.000 0.925 115 V CB 1.487 33.329 31.823 0.032 0.000 0.985 115 V HN 0.089 nan 8.190 nan 0.000 0.466 116 P HA 0.100 nan 4.420 nan 0.000 0.263 116 P C -0.720 176.559 177.300 -0.034 0.000 1.195 116 P CA 0.220 63.309 63.100 -0.019 0.000 0.762 116 P CB 0.458 32.151 31.700 -0.013 0.000 0.799 117 V N 6.029 125.911 119.914 -0.052 0.000 2.378 117 V HA 0.268 4.388 4.120 0.000 0.000 0.288 117 V C 0.179 176.213 176.094 -0.099 0.000 1.016 117 V CA -0.637 61.614 62.300 -0.080 0.000 0.840 117 V CB 1.371 33.140 31.823 -0.090 0.000 0.994 117 V HN 0.370 nan 8.190 nan 0.000 0.431 118 I N 5.441 125.942 120.570 -0.116 0.000 2.342 118 I HA 0.287 4.457 4.170 0.000 0.000 0.291 118 I C -0.003 175.944 176.117 -0.283 0.000 1.010 118 I CA -0.774 60.437 61.300 -0.148 0.000 1.308 118 I CB 1.337 39.284 38.000 -0.088 0.000 1.400 118 I HN 0.466 nan 8.210 nan 0.000 0.488 119 L N 6.566 127.595 121.223 -0.324 0.000 2.369 119 L HA 0.448 4.788 4.340 0.000 0.000 0.279 119 L C 0.845 177.181 176.870 -0.890 0.000 1.108 119 L CA 0.556 55.139 54.840 -0.430 0.000 0.852 119 L CB 0.668 42.561 42.059 -0.276 0.000 1.169 119 L HN 0.731 nan 8.230 nan 0.000 0.452 120 G N 6.339 114.530 108.800 -1.016 0.000 4.331 120 G HA2 0.217 4.177 3.960 0.000 0.000 0.299 120 G HA3 0.217 4.177 3.960 0.000 0.000 0.299 120 G C -0.246 174.114 174.900 -0.901 0.000 1.158 120 G CA -0.338 43.578 45.100 -1.973 0.000 0.916 120 G HN 0.493 nan 8.290 nan 0.000 0.553 121 L N 1.539 122.478 121.223 -0.474 0.000 2.264 121 L HA 0.510 4.850 4.340 0.000 0.000 0.289 121 L C -0.383 176.481 176.870 -0.011 0.000 1.044 121 L CA -0.580 54.161 54.840 -0.165 0.000 0.807 121 L CB 1.453 43.426 42.059 -0.143 0.000 1.192 121 L HN -0.014 nan 8.230 nan 0.000 0.425 122 L N 4.155 125.434 121.223 0.094 0.000 2.292 122 L HA 0.362 4.702 4.340 0.000 0.000 0.284 122 L C 0.212 177.166 176.870 0.141 0.000 1.065 122 L CA -0.406 54.519 54.840 0.142 0.000 0.806 122 L CB 1.551 43.700 42.059 0.149 0.000 1.175 122 L HN 0.590 nan 8.230 nan 0.000 0.431 123 T N 0.667 115.322 114.554 0.168 0.000 3.060 123 T HA 0.547 4.897 4.350 0.000 0.000 0.367 123 T C -0.313 174.611 174.700 0.372 0.000 1.229 123 T CA -0.698 61.584 62.100 0.303 0.000 1.104 123 T CB 0.682 69.623 68.868 0.121 0.000 1.083 123 T HN 0.327 nan 8.240 nan 0.000 0.524 124 V N 1.303 121.389 119.914 0.286 0.000 3.103 124 V HA 0.616 4.736 4.120 0.000 0.000 0.318 124 V C 1.023 177.018 176.094 -0.164 0.000 1.114 124 V CA -1.319 61.025 62.300 0.073 0.000 1.020 124 V CB 1.408 33.261 31.823 0.049 0.000 1.085 124 V HN 0.645 nan 8.190 nan 0.000 0.446 125 L N 0.976 122.105 121.223 -0.156 0.000 2.270 125 L HA 0.271 4.611 4.340 0.000 0.000 0.210 125 L C 0.588 177.353 176.870 -0.175 0.000 1.104 125 L CA 0.970 55.670 54.840 -0.233 0.000 0.804 125 L CB -0.495 41.479 42.059 -0.142 0.000 0.937 125 L HN 1.038 nan 8.230 nan 0.000 0.450 126 N N -2.993 115.646 118.700 -0.101 0.000 2.927 126 N HA 0.025 4.765 4.740 0.000 0.000 0.248 126 N C 0.098 175.591 175.510 -0.029 0.000 1.443 126 N CA -0.767 52.242 53.050 -0.067 0.000 0.870 126 N CB 0.705 39.157 38.487 -0.059 0.000 1.444 126 N HN -0.063 nan 8.380 nan 0.000 0.519 127 E N -0.424 119.767 120.200 -0.015 0.000 2.110 127 E HA -0.233 4.117 4.350 0.000 0.000 0.193 127 E C 0.407 177.016 176.600 0.015 0.000 0.988 127 E CA 1.427 57.831 56.400 0.006 0.000 0.804 127 E CB 0.066 29.771 29.700 0.008 0.000 0.745 127 E HN 0.586 nan 8.360 nan 0.000 0.458 128 E N 0.812 121.015 120.200 0.004 0.000 2.070 128 E HA -0.221 4.129 4.350 0.000 0.000 0.197 128 E C 2.056 178.679 176.600 0.039 0.000 1.004 128 E CA 1.449 57.857 56.400 0.014 0.000 0.805 128 E CB -0.194 29.495 29.700 -0.018 0.000 0.744 128 E HN 0.388 nan 8.360 nan 0.000 0.451 129 Q N -0.447 119.364 119.800 0.018 0.000 2.170 129 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 129 Q C 2.128 178.172 176.000 0.073 0.000 0.976 129 Q CA 1.264 57.094 55.803 0.045 0.000 0.858 129 Q CB -0.147 28.601 28.738 0.015 0.000 0.907 129 Q HN 0.302 nan 8.270 nan 0.000 0.433 130 A N 0.998 123.847 122.820 0.048 0.000 1.855 130 A HA -0.127 4.193 4.320 0.000 0.000 0.215 130 A C 2.075 179.679 177.584 0.032 0.000 1.191 130 A CA 0.922 52.982 52.037 0.039 0.000 0.613 130 A CB -0.670 18.357 19.000 0.046 0.000 0.829 130 A HN 0.264 nan 8.150 nan 0.000 0.442 131 L N -2.081 119.171 121.223 0.048 0.000 2.079 131 L HA -0.221 4.119 4.340 0.000 0.000 0.210 131 L C 2.605 179.510 176.870 0.058 0.000 1.081 131 L CA 1.795 56.660 54.840 0.041 0.000 0.752 131 L CB -0.684 41.404 42.059 0.049 0.000 0.896 131 L HN 0.560 nan 8.230 nan 0.000 0.433 132 Y N 1.066 121.346 120.300 -0.033 0.000 2.224 132 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 132 Y C 2.479 178.354 175.900 -0.041 0.000 1.146 132 Y CA 1.472 59.558 58.100 -0.024 0.000 1.182 132 Y CB -0.100 38.353 38.460 -0.011 0.000 0.983 132 Y HN 0.001 nan 8.280 nan 0.000 0.524 133 R N -0.652 119.812 120.500 -0.059 0.000 2.310 133 R HA 0.212 4.552 4.340 0.000 0.000 0.202 133 R C 1.436 177.579 176.300 -0.261 0.000 0.933 133 R CA 0.509 56.431 56.100 -0.297 0.000 1.054 133 R CB 0.050 30.030 30.300 -0.533 0.000 0.985 133 R HN 0.254 nan 8.270 nan 0.000 0.489 134 A N -0.100 122.620 122.820 -0.166 0.000 2.423 134 A HA 0.359 4.679 4.320 0.000 0.000 0.246 134 A C 1.212 178.693 177.584 -0.171 0.000 1.278 134 A CA 0.376 52.321 52.037 -0.154 0.000 0.903 134 A CB 0.233 19.184 19.000 -0.081 0.000 0.997 134 A HN 0.328 nan 8.150 nan 0.000 0.510 135 G N -1.388 107.288 108.800 -0.207 0.000 2.157 135 G HA2 -0.164 3.796 3.960 0.000 0.000 0.248 135 G HA3 -0.164 3.796 3.960 0.000 0.000 0.248 135 G C -0.177 174.635 174.900 -0.147 0.000 0.979 135 G CA 0.315 45.291 45.100 -0.206 0.000 0.650 135 G HN 0.328 nan 8.290 nan 0.000 0.529 136 L N 0.253 121.411 121.223 -0.108 0.000 2.387 136 L HA 0.601 4.941 4.340 0.000 0.000 0.266 136 L C 1.039 177.921 176.870 0.020 0.000 1.059 136 L CA -0.479 54.339 54.840 -0.036 0.000 0.801 136 L CB 0.704 42.760 42.059 -0.005 0.000 1.223 136 L HN 0.243 nan 8.230 nan 0.000 0.456 137 N N 1.729 120.463 118.700 0.057 0.000 2.721 137 N HA -0.218 4.522 4.740 0.000 0.000 0.249 137 N C 0.927 176.553 175.510 0.193 0.000 1.072 137 N CA 1.076 54.202 53.050 0.127 0.000 0.710 137 N CB -1.245 37.349 38.487 0.179 0.000 0.993 137 N HN 1.077 nan 8.380 nan 0.000 0.547 138 G N -2.565 106.277 108.800 0.070 0.000 2.179 138 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 138 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 138 G C 0.577 175.395 174.900 -0.136 0.000 0.977 138 G CA 0.822 45.959 45.100 0.061 0.000 0.641 138 G HN 0.911 nan 8.290 nan 0.000 0.533 139 G N -0.968 107.501 108.800 -0.552 0.000 2.588 139 G HA2 0.553 4.513 3.960 0.000 0.000 0.281 139 G HA3 0.553 4.513 3.960 0.000 0.000 0.281 139 G C -0.341 174.295 174.900 -0.440 0.000 1.236 139 G CA 0.087 44.447 45.100 -1.233 0.000 0.969 139 G HN 0.935 nan 8.290 nan 0.000 0.504 140 H N -0.265 118.564 119.070 -0.401 0.000 2.467 140 H HA 0.351 4.907 4.556 0.000 0.000 0.326 140 H C -0.041 175.229 175.328 -0.098 0.000 1.094 140 H CA -0.868 55.065 56.048 -0.192 0.000 1.253 140 H CB 1.081 30.750 29.762 -0.156 0.000 1.439 140 H HN 0.327 nan 8.280 nan 0.000 0.479 141 N N 3.502 121.785 118.700 -0.695 0.000 2.399 141 N HA -0.039 4.701 4.740 0.000 0.000 0.259 141 N C 0.556 175.586 175.510 -0.799 0.000 1.160 141 N CA 0.395 53.110 53.050 -0.558 0.000 0.946 141 N CB -0.016 38.234 38.487 -0.395 0.000 1.156 141 N HN 0.762 nan 8.380 nan 0.000 0.489 142 H N 1.976 120.561 119.070 -0.809 0.000 2.491 142 H HA -0.072 4.484 4.556 0.000 0.000 0.290 142 H C 1.553 175.977 175.328 -1.507 0.000 1.050 142 H CA 0.824 56.278 56.048 -0.990 0.000 1.309 142 H CB 0.445 29.711 29.762 -0.827 0.000 1.392 142 H HN 0.661 nan 8.280 nan 0.000 0.554 143 G N 1.461 109.634 108.800 -1.046 0.000 2.450 143 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 143 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 143 G C 1.566 176.256 174.900 -0.350 0.000 1.130 143 G CA 0.644 45.352 45.100 -0.654 0.000 0.760 143 G HN 0.371 nan 8.290 nan 0.000 0.557 144 N N 1.605 120.092 118.700 -0.354 0.000 2.069 144 N HA -0.088 4.652 4.740 0.000 0.000 0.191 144 N C 1.739 177.186 175.510 -0.104 0.000 1.031 144 N CA 1.464 54.410 53.050 -0.173 0.000 0.852 144 N CB -0.389 37.999 38.487 -0.165 0.000 1.018 144 N HN 0.289 nan 8.380 nan 0.000 0.423 145 D N -0.052 120.223 120.400 -0.208 0.000 2.117 145 D HA -0.144 4.496 4.640 0.000 0.000 0.197 145 D C 1.856 178.198 176.300 0.069 0.000 0.987 145 D CA 0.660 54.615 54.000 -0.074 0.000 0.829 145 D CB -0.344 40.381 40.800 -0.124 0.000 0.961 145 D HN 0.373 nan 8.370 nan 0.000 0.460 146 W N 1.530 122.839 121.300 0.015 0.000 2.358 146 W HA 0.046 4.706 4.660 0.000 0.000 0.303 146 W C 2.579 179.093 176.519 -0.008 0.000 1.208 146 W CA 0.792 58.140 57.345 0.005 0.000 1.274 146 W CB -1.541 27.926 29.460 0.011 0.000 1.138 146 W HN 0.025 nan 8.180 nan 0.000 0.515 147 G N 0.175 109.093 108.800 0.197 0.000 2.440 147 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 147 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 147 G C 1.748 176.674 174.900 0.042 0.000 1.154 147 G CA 1.596 46.767 45.100 0.119 0.000 0.767 147 G HN 0.245 nan 8.290 nan 0.000 0.552 148 S N 0.876 116.604 115.700 0.046 0.000 2.383 148 S HA 0.078 4.548 4.470 0.000 0.000 0.227 148 S C 2.762 177.280 174.600 -0.135 0.000 1.026 148 S CA 1.041 59.169 58.200 -0.120 0.000 0.981 148 S CB -0.277 62.982 63.200 0.098 0.000 0.818 148 S HN 0.587 nan 8.310 nan 0.000 0.472 149 A N 1.698 124.520 122.820 0.003 0.000 1.902 149 A HA 0.123 4.443 4.320 0.000 0.000 0.217 149 A C 2.355 179.929 177.584 -0.016 0.000 1.181 149 A CA 1.643 53.688 52.037 0.014 0.000 0.623 149 A CB -1.088 17.965 19.000 0.088 0.000 0.818 149 A HN 0.500 nan 8.150 nan 0.000 0.443 150 A N -0.515 122.305 122.820 -0.001 0.000 1.883 150 A HA -0.041 4.279 4.320 0.000 0.000 0.217 150 A C 2.255 179.810 177.584 -0.048 0.000 1.186 150 A CA 1.899 53.929 52.037 -0.011 0.000 0.624 150 A CB -1.033 17.975 19.000 0.014 0.000 0.822 150 A HN 0.389 nan 8.150 nan 0.000 0.444 151 V N 0.008 119.854 119.914 -0.114 0.000 2.261 151 V HA -0.295 3.825 4.120 0.000 0.000 0.246 151 V C 2.576 178.598 176.094 -0.120 0.000 1.047 151 V CA 2.444 64.653 62.300 -0.152 0.000 1.015 151 V CB -0.728 30.876 31.823 -0.365 0.000 0.642 151 V HN 0.803 nan 8.190 nan 0.000 0.446 152 E N -0.546 119.569 120.200 -0.141 0.000 2.085 152 E HA -0.255 4.095 4.350 0.000 0.000 0.194 152 E C 2.259 178.836 176.600 -0.038 0.000 0.994 152 E CA 1.573 57.928 56.400 -0.076 0.000 0.801 152 E CB -0.067 29.597 29.700 -0.060 0.000 0.743 152 E HN 0.377 nan 8.360 nan 0.000 0.453 153 M N -0.130 119.451 119.600 -0.032 0.000 2.254 153 M HA 0.003 4.483 4.480 0.000 0.000 0.265 153 M C 2.397 178.690 176.300 -0.011 0.000 1.066 153 M CA 1.316 56.606 55.300 -0.017 0.000 1.123 153 M CB -1.156 31.435 32.600 -0.014 0.000 1.388 153 M HN 0.255 nan 8.290 nan 0.000 0.425 154 G N 0.496 109.288 108.800 -0.012 0.000 2.418 154 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 154 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 154 G C 1.706 176.606 174.900 0.001 0.000 1.158 154 G CA 0.484 45.585 45.100 0.002 0.000 0.771 154 G HN 0.384 nan 8.290 nan 0.000 0.545 155 L N -0.134 121.085 121.223 -0.006 0.000 2.056 155 L HA -0.011 4.330 4.340 0.000 0.000 0.207 155 L C 2.850 179.720 176.870 -0.000 0.000 1.078 155 L CA 1.153 55.992 54.840 -0.001 0.000 0.749 155 L CB -0.279 41.778 42.059 -0.003 0.000 0.901 155 L HN 0.166 nan 8.230 nan 0.000 0.433 156 K N 0.140 120.538 120.400 -0.004 0.000 2.442 156 K HA -0.047 4.273 4.320 0.000 0.000 0.198 156 K C 1.748 178.348 176.600 -0.001 0.000 1.042 156 K CA 0.882 57.168 56.287 -0.002 0.000 0.958 156 K CB -0.075 32.422 32.500 -0.004 0.000 0.766 156 K HN 0.250 nan 8.250 nan 0.000 0.474 157 A N 0.827 123.647 122.820 0.000 0.000 2.238 157 A HA 0.153 4.473 4.320 0.000 0.000 0.208 157 A C 0.620 178.205 177.584 0.002 0.000 1.177 157 A CA 0.300 52.338 52.037 0.002 0.000 0.804 157 A CB -0.094 18.908 19.000 0.004 0.000 0.823 157 A HN 0.073 nan 8.150 nan 0.000 0.482 158 L N 0.000 121.224 121.223 0.002 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.842 54.840 0.003 0.000 0.813 158 L CB 0.000 42.061 42.059 0.004 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502