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 1kyy_1_A DATA FIRST_RESID 10 DATA SEQUENCE PSDLKGPELR ILIVHARWNL QAIEPLVKGA VETMIEKHDV KLENIDIESV DATA SEQUENCE PGSWELPQGI RASIARNTYD AVIGIGVLIK GSTMHFEYIS EAVVHGLMRV DATA SEQUENCE GLDSGVPVIL GLLTVLNEEQ ALYRAGLNGG HNHGNDWGSA AVEMGLKAL 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.314 177.300 0.024 0.000 1.155 10 P CA 0.000 63.111 63.100 0.018 0.000 0.800 10 P CB 0.000 31.712 31.700 0.019 0.000 0.726 11 S N 0.869 116.583 115.700 0.024 0.000 2.407 11 S HA 0.020 4.490 4.470 0.000 0.000 0.192 11 S C 0.279 174.901 174.600 0.038 0.000 1.169 11 S CA 1.095 59.310 58.200 0.024 0.000 1.496 11 S CB -0.186 63.025 63.200 0.019 0.000 0.918 11 S HN 0.770 nan 8.310 nan 0.000 0.388 12 D N 0.634 121.060 120.400 0.043 0.000 2.469 12 D HA 0.415 5.056 4.640 0.000 0.000 0.251 12 D C -1.331 175.022 176.300 0.087 0.000 1.173 12 D CA -0.185 53.852 54.000 0.062 0.000 0.882 12 D CB 0.362 41.180 40.800 0.030 0.000 1.129 12 D HN 0.110 nan 8.370 nan 0.000 0.549 13 L N 3.677 124.987 121.223 0.145 0.000 2.305 13 L HA 0.414 4.754 4.340 0.000 0.000 0.281 13 L C 0.510 177.509 176.870 0.214 0.000 1.085 13 L CA -0.455 54.465 54.840 0.132 0.000 0.813 13 L CB 0.741 42.838 42.059 0.063 0.000 1.157 13 L HN 0.056 nan 8.230 nan 0.000 0.436 14 K N 2.560 123.033 120.400 0.121 0.000 2.345 14 K HA 0.538 4.858 4.320 0.000 0.000 0.255 14 K C 0.022 176.669 176.600 0.077 0.000 0.934 14 K CA -0.470 55.886 56.287 0.114 0.000 0.801 14 K CB 2.211 34.752 32.500 0.069 0.000 1.137 14 K HN 0.732 nan 8.250 nan 0.000 0.424 15 G N 3.476 112.325 108.800 0.081 0.000 4.876 15 G HA2 0.182 4.142 3.960 0.000 0.000 0.304 15 G HA3 0.182 4.142 3.960 0.000 0.000 0.304 15 G C -1.526 173.405 174.900 0.051 0.000 1.396 15 G CA -0.927 44.204 45.100 0.052 0.000 0.978 15 G HN 0.246 nan 8.290 nan 0.000 0.565 16 P HA -0.113 nan 4.420 nan 0.000 0.223 16 P C 1.072 178.391 177.300 0.032 0.000 1.144 16 P CA 1.064 64.186 63.100 0.038 0.000 0.783 16 P CB 0.519 32.236 31.700 0.030 0.000 0.771 17 E N -0.601 119.616 120.200 0.029 0.000 2.498 17 E HA 0.092 4.442 4.350 0.000 0.000 0.203 17 E C 0.655 177.271 176.600 0.027 0.000 1.013 17 E CA -0.262 56.152 56.400 0.023 0.000 0.927 17 E CB -0.487 29.223 29.700 0.016 0.000 1.012 17 E HN 0.280 nan 8.360 nan 0.000 0.482 18 L N 1.831 123.074 121.223 0.035 0.000 2.456 18 L HA 0.227 4.568 4.340 0.000 0.000 0.272 18 L C 0.523 177.429 176.870 0.060 0.000 1.189 18 L CA 0.037 54.903 54.840 0.042 0.000 0.846 18 L CB 0.431 42.514 42.059 0.040 0.000 1.111 18 L HN -0.150 nan 8.230 nan 0.000 0.475 19 R N 3.875 124.423 120.500 0.079 0.000 2.310 19 R HA 0.558 4.898 4.340 0.000 0.000 0.324 19 R C -0.984 175.445 176.300 0.214 0.000 0.955 19 R CA -0.590 55.589 56.100 0.132 0.000 0.830 19 R CB 1.479 31.830 30.300 0.085 0.000 1.154 19 R HN 0.388 nan 8.270 nan 0.000 0.458 20 I N 4.467 125.147 120.570 0.185 0.000 2.433 20 I HA 0.306 4.476 4.170 0.000 0.000 0.292 20 I C -0.544 175.573 176.117 0.000 0.000 1.001 20 I CA -1.045 60.319 61.300 0.106 0.000 1.119 20 I CB 1.599 39.632 38.000 0.055 0.000 1.289 20 I HN 0.424 nan 8.210 nan 0.000 0.438 21 L N 7.746 128.820 121.223 -0.249 0.000 2.317 21 L HA 0.631 4.971 4.340 0.000 0.000 0.281 21 L C -0.871 175.856 176.870 -0.239 0.000 1.024 21 L CA -0.033 54.504 54.840 -0.505 0.000 0.810 21 L CB 1.236 42.552 42.059 -1.238 0.000 1.240 21 L HN 0.401 nan 8.230 nan 0.000 0.427 22 I N 5.798 126.281 120.570 -0.144 0.000 2.439 22 I HA 0.407 4.577 4.170 0.000 0.000 0.285 22 I C -1.061 175.038 176.117 -0.031 0.000 1.021 22 I CA -0.767 60.506 61.300 -0.045 0.000 1.091 22 I CB 1.919 39.944 38.000 0.041 0.000 1.242 22 I HN 0.274 nan 8.210 nan 0.000 0.439 23 V N 5.887 125.773 119.914 -0.045 0.000 2.448 23 V HA 0.423 4.543 4.120 0.000 0.000 0.295 23 V C -0.625 175.473 176.094 0.007 0.000 1.025 23 V CA -0.609 61.652 62.300 -0.065 0.000 0.859 23 V CB 1.408 33.170 31.823 -0.102 0.000 0.988 23 V HN 0.834 nan 8.190 nan 0.000 0.431 24 H N 2.628 121.699 119.070 0.001 0.000 2.747 24 H HA 0.914 5.470 4.556 0.000 0.000 0.371 24 H C -0.233 175.124 175.328 0.049 0.000 1.161 24 H CA -0.284 55.780 56.048 0.027 0.000 1.167 24 H CB 1.619 31.410 29.762 0.049 0.000 1.732 24 H HN 0.755 nan 8.280 nan 0.000 0.544 25 A N 1.772 124.699 122.820 0.178 0.000 2.240 25 A HA 0.471 4.792 4.320 0.000 0.000 0.292 25 A C 0.660 178.435 177.584 0.317 0.000 1.121 25 A CA -0.853 51.286 52.037 0.170 0.000 0.851 25 A CB 0.520 19.627 19.000 0.178 0.000 1.167 25 A HN 0.892 nan 8.150 nan 0.000 0.503 26 R N -1.511 119.167 120.500 0.297 0.000 2.508 26 R HA 0.071 4.411 4.340 0.000 0.000 0.300 26 R C -1.129 175.319 176.300 0.246 0.000 0.970 26 R CA -0.249 56.012 56.100 0.268 0.000 1.102 26 R CB 0.348 30.752 30.300 0.173 0.000 1.246 26 R HN 0.710 nan 8.270 nan 0.000 0.539 27 W N 1.947 123.309 121.300 0.103 0.000 2.238 27 W HA 0.123 4.783 4.660 0.000 0.000 0.321 27 W C 0.473 177.042 176.519 0.084 0.000 1.293 27 W CA 0.531 57.930 57.345 0.089 0.000 1.204 27 W CB 0.249 29.767 29.460 0.096 0.000 1.167 27 W HN 0.202 nan 8.180 nan 0.000 0.553 28 N N 2.081 120.927 118.700 0.242 0.000 2.756 28 N HA -0.259 4.481 4.740 0.000 0.000 0.248 28 N C 0.642 176.225 175.510 0.122 0.000 1.062 28 N CA 0.252 53.406 53.050 0.172 0.000 0.696 28 N CB -1.397 37.218 38.487 0.214 0.000 0.946 28 N HN 0.468 nan 8.380 nan 0.000 0.548 29 L N -0.341 120.933 121.223 0.085 0.000 2.129 29 L HA -0.285 4.055 4.340 0.000 0.000 0.212 29 L C 2.677 179.566 176.870 0.032 0.000 1.087 29 L CA 1.772 56.646 54.840 0.057 0.000 0.757 29 L CB -0.269 41.811 42.059 0.036 0.000 0.896 29 L HN 0.452 nan 8.230 nan 0.000 0.434 30 Q N -0.052 119.767 119.800 0.031 0.000 2.152 30 Q HA -0.236 4.105 4.340 0.000 0.000 0.206 30 Q C 2.023 178.037 176.000 0.022 0.000 0.985 30 Q CA 2.383 58.198 55.803 0.021 0.000 0.863 30 Q CB -0.143 28.610 28.738 0.024 0.000 0.904 30 Q HN 0.509 nan 8.270 nan 0.000 0.422 31 A N -0.801 122.044 122.820 0.041 0.000 1.997 31 A HA 0.072 4.392 4.320 0.000 0.000 0.212 31 A C 1.841 179.448 177.584 0.038 0.000 1.178 31 A CA 0.501 52.562 52.037 0.040 0.000 0.698 31 A CB -0.189 18.848 19.000 0.062 0.000 0.842 31 A HN 0.371 nan 8.150 nan 0.000 0.458 32 I N 0.540 121.138 120.570 0.047 0.000 2.113 32 I HA -0.239 3.931 4.170 0.000 0.000 0.238 32 I C 2.317 178.405 176.117 -0.048 0.000 1.070 32 I CA 1.659 62.974 61.300 0.025 0.000 1.332 32 I CB -1.607 36.409 38.000 0.027 0.000 1.044 32 I HN 0.456 nan 8.210 nan 0.000 0.402 33 E N 0.669 120.828 120.200 -0.068 0.000 2.068 33 E HA -0.244 4.106 4.350 0.000 0.000 0.207 33 E C -0.333 176.231 176.600 -0.060 0.000 1.032 33 E CA 2.069 58.418 56.400 -0.085 0.000 0.839 33 E CB -1.231 28.436 29.700 -0.054 0.000 0.758 33 E HN 0.424 nan 8.360 nan 0.000 0.457 34 P HA -0.163 nan 4.420 nan 0.000 0.216 34 P C 1.338 178.601 177.300 -0.061 0.000 1.150 34 P CA 1.127 64.196 63.100 -0.051 0.000 0.837 34 P CB -0.023 31.646 31.700 -0.051 0.000 0.786 35 L N -1.170 120.028 121.223 -0.041 0.000 2.017 35 L HA -0.163 4.177 4.340 0.000 0.000 0.208 35 L C 2.402 179.284 176.870 0.021 0.000 1.073 35 L CA 1.468 56.295 54.840 -0.021 0.000 0.745 35 L CB -1.190 40.936 42.059 0.112 0.000 0.894 35 L HN -0.130 nan 8.230 nan 0.000 0.432 36 V N -0.153 119.769 119.914 0.012 0.000 2.287 36 V HA -0.311 3.810 4.120 0.000 0.000 0.248 36 V C 2.516 178.612 176.094 0.003 0.000 1.053 36 V CA 1.780 64.087 62.300 0.011 0.000 1.027 36 V CB -0.597 31.177 31.823 -0.081 0.000 0.646 36 V HN 0.412 nan 8.190 nan 0.000 0.447 37 K N 0.221 120.607 120.400 -0.024 0.000 2.020 37 K HA -0.176 4.144 4.320 0.000 0.000 0.212 37 K C 2.301 178.888 176.600 -0.023 0.000 1.050 37 K CA 1.701 57.975 56.287 -0.021 0.000 0.929 37 K CB -0.872 31.609 32.500 -0.032 0.000 0.714 37 K HN 0.561 nan 8.250 nan 0.000 0.443 38 G N 1.197 109.967 108.800 -0.049 0.000 2.476 38 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 38 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 38 G C 1.632 176.509 174.900 -0.037 0.000 1.164 38 G CA 1.281 46.337 45.100 -0.073 0.000 0.768 38 G HN 0.400 nan 8.290 nan 0.000 0.560 39 A N -0.018 122.801 122.820 -0.002 0.000 1.858 39 A HA 0.073 4.394 4.320 0.000 0.000 0.216 39 A C 2.648 180.268 177.584 0.061 0.000 1.190 39 A CA 1.996 54.069 52.037 0.059 0.000 0.617 39 A CB -0.786 18.296 19.000 0.136 0.000 0.827 39 A HN 0.282 nan 8.150 nan 0.000 0.443 40 V N 0.142 120.084 119.914 0.048 0.000 2.233 40 V HA -0.308 3.812 4.120 0.000 0.000 0.247 40 V C 2.453 178.570 176.094 0.039 0.000 1.050 40 V CA 2.426 64.754 62.300 0.045 0.000 1.010 40 V CB -1.016 30.827 31.823 0.034 0.000 0.637 40 V HN 0.645 nan 8.190 nan 0.000 0.444 41 E N -0.105 120.107 120.200 0.020 0.000 2.070 41 E HA -0.235 4.115 4.350 0.000 0.000 0.197 41 E C 2.276 178.886 176.600 0.016 0.000 1.004 41 E CA 2.006 58.412 56.400 0.010 0.000 0.805 41 E CB -0.338 29.357 29.700 -0.007 0.000 0.744 41 E HN 0.619 nan 8.360 nan 0.000 0.451 42 T N 0.960 115.529 114.554 0.026 0.000 2.746 42 T HA -0.155 4.195 4.350 0.000 0.000 0.267 42 T C 1.890 176.660 174.700 0.117 0.000 1.039 42 T CA 1.159 63.286 62.100 0.046 0.000 1.142 42 T CB -0.110 68.799 68.868 0.068 0.000 0.866 42 T HN 0.142 nan 8.240 nan 0.000 0.444 43 M N 0.122 119.812 119.600 0.151 0.000 2.086 43 M HA -0.001 4.479 4.480 0.000 0.000 0.261 43 M C 2.244 178.623 176.300 0.132 0.000 1.067 43 M CA 1.619 57.039 55.300 0.201 0.000 1.116 43 M CB -0.506 32.171 32.600 0.127 0.000 1.348 43 M HN 0.225 nan 8.290 nan 0.000 0.407 44 I N 0.032 120.645 120.570 0.071 0.000 2.110 44 I HA -0.266 3.904 4.170 0.000 0.000 0.236 44 I C 2.157 178.282 176.117 0.013 0.000 1.068 44 I CA 1.555 62.881 61.300 0.042 0.000 1.333 44 I CB -0.392 37.626 38.000 0.030 0.000 1.054 44 I HN 0.309 nan 8.210 nan 0.000 0.402 45 E N 0.330 120.525 120.200 -0.008 0.000 2.150 45 E HA -0.222 4.128 4.350 0.000 0.000 0.193 45 E C 1.951 178.500 176.600 -0.085 0.000 0.985 45 E CA 0.902 57.281 56.400 -0.036 0.000 0.814 45 E CB 0.066 29.747 29.700 -0.033 0.000 0.752 45 E HN 0.347 nan 8.360 nan 0.000 0.466 46 K N -0.467 119.841 120.400 -0.152 0.000 2.367 46 K HA 0.035 4.355 4.320 0.000 0.000 0.195 46 K C 0.913 177.188 176.600 -0.541 0.000 1.060 46 K CA 0.234 56.316 56.287 -0.341 0.000 1.022 46 K CB 0.631 32.873 32.500 -0.430 0.000 0.894 46 K HN 0.111 nan 8.250 nan 0.000 0.540 47 H N 0.106 119.183 119.070 0.012 0.000 2.923 47 H HA 0.132 4.688 4.556 0.000 0.000 0.268 47 H C -0.635 174.702 175.328 0.015 0.000 1.148 47 H CA 0.029 56.086 56.048 0.014 0.000 1.146 47 H CB 0.922 30.695 29.762 0.019 0.000 1.607 47 H HN 0.194 nan 8.280 nan 0.000 0.566 48 D N 0.526 120.965 120.400 0.064 0.000 2.945 48 D HA -0.139 4.501 4.640 0.000 0.000 0.225 48 D C 0.136 176.473 176.300 0.063 0.000 1.158 48 D CA 0.387 54.417 54.000 0.050 0.000 0.805 48 D CB -1.753 39.071 40.800 0.040 0.000 1.098 48 D HN 0.114 nan 8.370 nan 0.000 0.426 49 V N 0.228 120.192 119.914 0.083 0.000 2.775 49 V HA 0.060 4.180 4.120 0.000 0.000 0.299 49 V C 1.138 177.264 176.094 0.054 0.000 1.062 49 V CA -0.004 62.339 62.300 0.072 0.000 1.063 49 V CB 1.311 33.184 31.823 0.083 0.000 0.994 49 V HN -0.032 nan 8.190 nan 0.000 0.483 50 K N 3.744 124.172 120.400 0.047 0.000 2.258 50 K HA 0.307 4.627 4.320 0.000 0.000 0.284 50 K C 0.977 177.603 176.600 0.043 0.000 1.051 50 K CA -0.405 55.905 56.287 0.039 0.000 0.923 50 K CB 1.254 33.775 32.500 0.034 0.000 1.046 50 K HN 0.555 nan 8.250 nan 0.000 0.474 51 L N 3.198 124.444 121.223 0.038 0.000 2.051 51 L HA -0.289 4.052 4.340 0.000 0.000 0.214 51 L C 2.189 179.085 176.870 0.042 0.000 1.076 51 L CA 1.845 56.708 54.840 0.038 0.000 0.758 51 L CB -0.121 41.956 42.059 0.031 0.000 0.890 51 L HN 0.752 nan 8.230 nan 0.000 0.433 52 E N -1.522 118.701 120.200 0.039 0.000 2.418 52 E HA -0.203 4.147 4.350 0.000 0.000 0.197 52 E C 1.010 177.640 176.600 0.050 0.000 1.026 52 E CA 1.112 57.536 56.400 0.040 0.000 0.862 52 E CB -0.439 29.279 29.700 0.031 0.000 0.799 52 E HN 0.669 nan 8.360 nan 0.000 0.518 53 N N 0.403 119.136 118.700 0.055 0.000 2.230 53 N HA 0.211 4.952 4.740 0.000 0.000 0.202 53 N C -0.465 175.104 175.510 0.098 0.000 1.119 53 N CA -0.198 52.894 53.050 0.070 0.000 0.851 53 N CB 0.533 39.056 38.487 0.060 0.000 0.990 53 N HN 0.094 nan 8.380 nan 0.000 0.497 54 I N 1.302 121.923 120.570 0.085 0.000 2.359 54 I HA 0.183 4.354 4.170 0.000 0.000 0.284 54 I C -0.897 175.268 176.117 0.080 0.000 1.018 54 I CA -0.713 60.636 61.300 0.082 0.000 1.173 54 I CB 1.061 39.098 38.000 0.062 0.000 1.326 54 I HN -0.139 nan 8.210 nan 0.000 0.462 55 D N 7.533 127.988 120.400 0.092 0.000 2.210 55 D HA 0.525 5.165 4.640 0.000 0.000 0.249 55 D C -0.213 176.097 176.300 0.017 0.000 1.078 55 D CA 0.115 54.160 54.000 0.075 0.000 0.875 55 D CB 1.933 42.817 40.800 0.139 0.000 1.175 55 D HN 0.285 nan 8.370 nan 0.000 0.440 56 I N 1.931 122.523 120.570 0.037 0.000 2.447 56 I HA 0.251 4.421 4.170 0.000 0.000 0.287 56 I C 0.156 176.295 176.117 0.035 0.000 1.023 56 I CA -0.579 60.752 61.300 0.051 0.000 1.083 56 I CB 1.502 39.559 38.000 0.095 0.000 1.245 56 I HN 0.101 nan 8.210 nan 0.000 0.434 57 E N 3.992 124.184 120.200 -0.014 0.000 2.359 57 E HA 0.687 5.037 4.350 0.000 0.000 0.266 57 E C -1.033 175.426 176.600 -0.235 0.000 0.920 57 E CA -0.854 55.502 56.400 -0.074 0.000 0.788 57 E CB 2.628 32.286 29.700 -0.069 0.000 1.279 57 E HN 0.611 nan 8.360 nan 0.000 0.438 58 S N -0.454 115.082 115.700 -0.273 0.000 2.595 58 S HA 0.782 5.252 4.470 0.000 0.000 0.281 58 S C -0.665 173.812 174.600 -0.204 0.000 1.117 58 S CA -0.733 57.179 58.200 -0.480 0.000 0.873 58 S CB 1.534 64.389 63.200 -0.576 0.000 1.108 58 S HN 0.466 nan 8.310 nan 0.000 0.477 59 V N -2.119 117.707 119.914 -0.147 0.000 3.130 59 V HA 0.675 4.795 4.120 0.000 0.000 0.310 59 V C -2.562 173.563 176.094 0.051 0.000 1.158 59 V CA -2.354 59.930 62.300 -0.026 0.000 1.029 59 V CB 0.871 32.686 31.823 -0.014 0.000 1.057 59 V HN 0.624 nan 8.190 nan 0.000 0.436 60 P HA 0.094 nan 4.420 nan 0.000 0.212 60 P C 0.644 178.148 177.300 0.340 0.000 1.178 60 P CA 2.210 65.434 63.100 0.207 0.000 0.915 60 P CB -0.020 31.807 31.700 0.211 0.000 0.788 61 G N -2.920 106.037 108.800 0.262 0.000 2.733 61 G HA2 0.342 4.302 3.960 0.000 0.000 0.288 61 G HA3 0.342 4.302 3.960 0.000 0.000 0.288 61 G C 0.623 175.577 174.900 0.089 0.000 1.373 61 G CA -0.155 45.055 45.100 0.183 0.000 0.895 61 G HN -0.143 nan 8.290 nan 0.000 0.479 62 S N -0.566 115.145 115.700 0.018 0.000 2.402 62 S HA -0.145 4.325 4.470 0.000 0.000 0.233 62 S C 1.566 176.172 174.600 0.010 0.000 1.030 62 S CA 1.427 59.627 58.200 -0.000 0.000 1.003 62 S CB -0.269 62.910 63.200 -0.035 0.000 0.813 62 S HN 0.613 nan 8.310 nan 0.000 0.477 63 W N 2.256 123.490 121.300 -0.111 0.000 2.374 63 W HA -0.130 4.530 4.660 0.000 0.000 0.288 63 W C 0.962 177.449 176.519 -0.054 0.000 1.218 63 W CA 1.328 58.619 57.345 -0.091 0.000 1.245 63 W CB -0.138 29.269 29.460 -0.090 0.000 1.126 63 W HN 0.298 nan 8.180 nan 0.000 0.545 64 E N 0.605 120.820 120.200 0.025 0.000 2.435 64 E HA -0.037 4.313 4.350 0.000 0.000 0.195 64 E C 2.182 178.716 176.600 -0.109 0.000 1.029 64 E CA 0.391 56.766 56.400 -0.042 0.000 0.865 64 E CB -0.636 29.107 29.700 0.072 0.000 0.833 64 E HN 0.263 nan 8.360 nan 0.000 0.510 65 L N 0.843 121.997 121.223 -0.114 0.000 1.990 65 L HA -0.189 4.151 4.340 0.000 0.000 0.213 65 L C -0.620 176.162 176.870 -0.147 0.000 1.072 65 L CA 1.734 56.504 54.840 -0.116 0.000 0.755 65 L CB -1.399 40.595 42.059 -0.108 0.000 0.889 65 L HN 0.180 nan 8.230 nan 0.000 0.432 66 P HA -0.191 nan 4.420 nan 0.000 0.215 66 P C 1.443 178.646 177.300 -0.161 0.000 1.157 66 P CA 1.355 64.340 63.100 -0.192 0.000 0.868 66 P CB -0.015 31.529 31.700 -0.259 0.000 0.788 67 Q N -1.035 118.655 119.800 -0.183 0.000 2.079 67 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 67 Q C 2.440 178.394 176.000 -0.077 0.000 0.974 67 Q CA 1.577 57.307 55.803 -0.121 0.000 0.840 67 Q CB -1.095 27.573 28.738 -0.116 0.000 0.898 67 Q HN 0.267 nan 8.270 nan 0.000 0.430 68 G N 1.275 110.029 108.800 -0.077 0.000 2.418 68 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 68 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 68 G C 1.445 176.308 174.900 -0.060 0.000 1.158 68 G CA 0.515 45.580 45.100 -0.058 0.000 0.771 68 G HN 0.205 nan 8.290 nan 0.000 0.545 69 I N -0.064 120.459 120.570 -0.079 0.000 2.315 69 I HA -0.107 4.063 4.170 0.000 0.000 0.248 69 I C 2.846 178.935 176.117 -0.047 0.000 1.117 69 I CA 0.857 62.110 61.300 -0.078 0.000 1.404 69 I CB -0.203 37.740 38.000 -0.095 0.000 1.071 69 I HN 0.117 nan 8.210 nan 0.000 0.419 70 R N 1.321 121.791 120.500 -0.049 0.000 2.073 70 R HA -0.176 4.164 4.340 0.000 0.000 0.234 70 R C 2.382 178.677 176.300 -0.008 0.000 1.134 70 R CA 1.668 57.750 56.100 -0.031 0.000 0.952 70 R CB -0.251 30.023 30.300 -0.044 0.000 0.850 70 R HN 0.331 nan 8.270 nan 0.000 0.433 71 A N 0.266 123.080 122.820 -0.011 0.000 1.883 71 A HA -0.149 4.171 4.320 0.000 0.000 0.217 71 A C 2.256 179.858 177.584 0.029 0.000 1.186 71 A CA 2.030 54.070 52.037 0.005 0.000 0.624 71 A CB -0.598 18.403 19.000 0.001 0.000 0.822 71 A HN 0.436 nan 8.150 nan 0.000 0.444 72 S N -0.065 115.656 115.700 0.036 0.000 2.368 72 S HA -0.117 4.353 4.470 0.000 0.000 0.224 72 S C 1.811 176.523 174.600 0.186 0.000 1.029 72 S CA 1.377 59.636 58.200 0.098 0.000 0.988 72 S CB -0.600 62.635 63.200 0.059 0.000 0.838 72 S HN 0.753 nan 8.310 nan 0.000 0.462 73 I N -0.487 120.171 120.570 0.146 0.000 3.001 73 I HA 0.113 4.284 4.170 0.000 0.000 0.268 73 I C 1.962 178.134 176.117 0.092 0.000 1.267 73 I CA 0.821 62.235 61.300 0.189 0.000 1.472 73 I CB -0.396 37.684 38.000 0.133 0.000 1.089 73 I HN 0.163 nan 8.210 nan 0.000 0.468 74 A N 1.648 124.503 122.820 0.058 0.000 2.021 74 A HA 0.086 4.406 4.320 0.000 0.000 0.216 74 A C 2.454 180.049 177.584 0.019 0.000 1.163 74 A CA 0.425 52.478 52.037 0.027 0.000 0.676 74 A CB -0.252 18.758 19.000 0.017 0.000 0.818 74 A HN 0.410 nan 8.150 nan 0.000 0.453 75 R N -0.587 119.933 120.500 0.033 0.000 2.090 75 R HA 0.115 4.456 4.340 0.000 0.000 0.219 75 R C -0.022 176.266 176.300 -0.021 0.000 1.100 75 R CA 0.660 56.769 56.100 0.016 0.000 0.991 75 R CB -0.045 30.276 30.300 0.034 0.000 0.893 75 R HN 0.436 nan 8.270 nan 0.000 0.443 76 N N -0.303 118.373 118.700 -0.041 0.000 2.815 76 N HA 0.247 4.987 4.740 0.000 0.000 0.315 76 N C -0.913 174.398 175.510 -0.332 0.000 1.320 76 N CA -0.305 52.611 53.050 -0.222 0.000 0.846 76 N CB 1.666 39.933 38.487 -0.367 0.000 1.344 76 N HN -0.219 nan 8.380 nan 0.000 0.593 77 T N 1.068 115.321 114.554 -0.500 0.000 2.786 77 T HA 0.533 4.884 4.350 0.000 0.000 0.283 77 T C -1.155 173.211 174.700 -0.557 0.000 0.992 77 T CA -0.241 61.639 62.100 -0.365 0.000 0.954 77 T CB 0.106 68.859 68.868 -0.192 0.000 0.934 77 T HN 0.216 nan 8.240 nan 0.000 0.440 78 Y N 0.721 121.018 120.300 -0.006 0.000 2.499 78 Y HA 0.369 4.919 4.550 0.000 0.000 0.347 78 Y C 1.167 177.062 175.900 -0.007 0.000 0.987 78 Y CA -1.278 56.819 58.100 -0.005 0.000 1.044 78 Y CB 1.497 39.954 38.460 -0.006 0.000 1.245 78 Y HN 0.582 nan 8.280 nan 0.000 0.461 79 D N 1.075 121.571 120.400 0.160 0.000 2.271 79 D HA 0.250 4.890 4.640 0.000 0.000 0.206 79 D C 0.110 176.451 176.300 0.069 0.000 0.967 79 D CA 0.862 54.911 54.000 0.082 0.000 0.867 79 D CB 0.611 41.444 40.800 0.055 0.000 0.960 79 D HN 0.489 nan 8.370 nan 0.000 0.509 80 A N 0.169 123.038 122.820 0.082 0.000 2.612 80 A HA 0.551 4.871 4.320 0.000 0.000 0.293 80 A C -1.391 176.190 177.584 -0.005 0.000 1.075 80 A CA -0.539 51.515 52.037 0.029 0.000 0.680 80 A CB 1.828 20.835 19.000 0.011 0.000 1.279 80 A HN -0.092 nan 8.150 nan 0.000 0.411 81 V N 1.299 121.186 119.914 -0.046 0.000 2.789 81 V HA 0.550 4.670 4.120 0.000 0.000 0.311 81 V C -0.817 175.224 176.094 -0.089 0.000 1.073 81 V CA -0.269 61.969 62.300 -0.103 0.000 0.921 81 V CB 1.859 33.610 31.823 -0.120 0.000 1.009 81 V HN 0.721 nan 8.190 nan 0.000 0.426 82 I N 3.093 123.609 120.570 -0.089 0.000 2.382 82 I HA 0.575 4.746 4.170 0.000 0.000 0.286 82 I C 0.618 176.675 176.117 -0.100 0.000 1.002 82 I CA -0.384 60.866 61.300 -0.082 0.000 1.135 82 I CB 1.888 39.886 38.000 -0.003 0.000 1.288 82 I HN 0.751 nan 8.210 nan 0.000 0.448 83 G N 7.660 116.365 108.800 -0.157 0.000 2.329 83 G HA2 0.690 4.650 3.960 0.000 0.000 0.309 83 G HA3 0.690 4.650 3.960 0.000 0.000 0.309 83 G C -0.594 174.203 174.900 -0.171 0.000 1.110 83 G CA -0.320 44.695 45.100 -0.142 0.000 0.923 83 G HN 0.498 nan 8.290 nan 0.000 0.430 84 I N 2.105 122.643 120.570 -0.054 0.000 2.406 84 I HA 0.702 4.872 4.170 0.000 0.000 0.290 84 I C 0.508 176.663 176.117 0.063 0.000 0.999 84 I CA -0.587 60.711 61.300 -0.004 0.000 1.124 84 I CB 2.305 40.389 38.000 0.140 0.000 1.289 84 I HN 0.602 nan 8.210 nan 0.000 0.441 85 G N 4.439 113.266 108.800 0.045 0.000 2.673 85 G HA2 0.617 4.577 3.960 0.000 0.000 0.292 85 G HA3 0.617 4.577 3.960 0.000 0.000 0.292 85 G C -1.931 173.028 174.900 0.098 0.000 1.450 85 G CA -0.407 44.743 45.100 0.084 0.000 0.837 85 G HN 0.279 nan 8.290 nan 0.000 0.505 86 V N 1.196 121.187 119.914 0.130 0.000 2.443 86 V HA 0.504 4.624 4.120 0.000 0.000 0.293 86 V C -0.371 175.809 176.094 0.143 0.000 1.021 86 V CA -0.492 61.892 62.300 0.141 0.000 0.848 86 V CB 1.282 33.198 31.823 0.156 0.000 0.998 86 V HN 0.610 nan 8.190 nan 0.000 0.424 87 L N 6.156 127.471 121.223 0.154 0.000 2.307 87 L HA 0.644 4.984 4.340 0.000 0.000 0.284 87 L C -0.641 176.407 176.870 0.298 0.000 1.023 87 L CA -0.296 54.671 54.840 0.212 0.000 0.810 87 L CB 1.812 43.984 42.059 0.188 0.000 1.231 87 L HN 0.482 nan 8.230 nan 0.000 0.423 88 I N 3.072 123.755 120.570 0.188 0.000 2.436 88 I HA 0.269 4.439 4.170 0.000 0.000 0.289 88 I C -0.099 175.860 176.117 -0.263 0.000 1.010 88 I CA -1.082 60.197 61.300 -0.035 0.000 1.098 88 I CB 1.902 39.916 38.000 0.023 0.000 1.266 88 I HN 0.438 nan 8.210 nan 0.000 0.434 89 K N 4.409 124.289 120.400 -0.867 0.000 2.511 89 K HA 0.201 4.521 4.320 0.000 0.000 0.280 89 K C 0.161 176.599 176.600 -0.268 0.000 1.008 89 K CA 0.455 56.206 56.287 -0.894 0.000 1.050 89 K CB 0.437 32.384 32.500 -0.922 0.000 0.889 89 K HN 0.746 nan 8.250 nan 0.000 0.484 90 G N 1.360 110.109 108.800 -0.084 0.000 2.940 90 G HA2 0.170 4.130 3.960 0.000 0.000 0.164 90 G HA3 0.170 4.130 3.960 0.000 0.000 0.164 90 G C -0.105 174.796 174.900 0.002 0.000 1.326 90 G CA -0.373 44.727 45.100 0.001 0.000 1.020 90 G HN 0.566 nan 8.290 nan 0.000 0.586 91 S N -0.580 115.136 115.700 0.026 0.000 2.548 91 S HA 0.162 4.632 4.470 0.000 0.000 0.215 91 S C 1.195 175.818 174.600 0.037 0.000 0.976 91 S CA 0.712 58.924 58.200 0.021 0.000 0.908 91 S CB -0.035 63.175 63.200 0.017 0.000 0.781 91 S HN 0.928 nan 8.310 nan 0.000 0.519 92 T N -1.096 113.496 114.554 0.064 0.000 2.819 92 T HA 0.460 4.810 4.350 0.000 0.000 0.271 92 T C 0.645 175.420 174.700 0.125 0.000 0.986 92 T CA -0.753 61.400 62.100 0.087 0.000 0.989 92 T CB 0.519 69.438 68.868 0.085 0.000 1.396 92 T HN -0.157 nan 8.240 nan 0.000 0.597 93 M N 0.266 119.959 119.600 0.156 0.000 2.494 93 M HA 0.178 4.658 4.480 0.000 0.000 0.232 93 M C 1.484 177.895 176.300 0.184 0.000 1.137 93 M CA 0.328 55.708 55.300 0.132 0.000 1.012 93 M CB -1.911 30.810 32.600 0.202 0.000 1.567 93 M HN 0.867 nan 8.290 nan 0.000 0.486 94 H N 0.613 119.758 119.070 0.124 0.000 2.319 94 H HA -0.226 4.330 4.556 0.000 0.000 0.299 94 H C 1.748 177.123 175.328 0.078 0.000 1.092 94 H CA 2.416 58.529 56.048 0.108 0.000 1.302 94 H CB -0.239 29.558 29.762 0.058 0.000 1.373 94 H HN 0.322 nan 8.280 nan 0.000 0.497 95 F N 1.404 121.335 119.950 -0.032 0.000 2.095 95 F HA -0.186 4.341 4.527 0.000 0.000 0.298 95 F C 2.081 177.790 175.800 -0.153 0.000 1.104 95 F CA 2.014 59.947 58.000 -0.111 0.000 1.232 95 F CB -0.312 38.658 39.000 -0.050 0.000 0.987 95 F HN 0.205 nan 8.300 nan 0.000 0.475 96 E N -0.464 119.543 120.200 -0.321 0.000 2.051 96 E HA -0.204 4.146 4.350 0.000 0.000 0.192 96 E C 2.031 178.326 176.600 -0.507 0.000 0.991 96 E CA 2.041 58.127 56.400 -0.523 0.000 0.799 96 E CB -0.678 28.718 29.700 -0.506 0.000 0.748 96 E HN 0.543 nan 8.360 nan 0.000 0.449 97 Y N 0.148 120.366 120.300 -0.136 0.000 2.242 97 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 97 Y C 2.073 177.899 175.900 -0.122 0.000 1.137 97 Y CA 0.617 58.653 58.100 -0.107 0.000 1.181 97 Y CB -0.343 38.077 38.460 -0.067 0.000 0.989 97 Y HN 0.055 nan 8.280 nan 0.000 0.527 98 I N -1.295 119.213 120.570 -0.103 0.000 2.286 98 I HA -0.264 3.906 4.170 0.000 0.000 0.245 98 I C 2.244 178.296 176.117 -0.108 0.000 1.104 98 I CA 1.171 62.426 61.300 -0.076 0.000 1.397 98 I CB -0.476 37.372 38.000 -0.254 0.000 1.072 98 I HN 0.086 nan 8.210 nan 0.000 0.417 99 S N 0.322 115.845 115.700 -0.295 0.000 2.359 99 S HA -0.255 4.215 4.470 0.000 0.000 0.224 99 S C 1.938 176.427 174.600 -0.186 0.000 1.035 99 S CA 1.597 59.603 58.200 -0.324 0.000 1.018 99 S CB -0.303 62.526 63.200 -0.618 0.000 0.876 99 S HN 0.462 nan 8.310 nan 0.000 0.448 100 E N 1.100 121.207 120.200 -0.154 0.000 2.051 100 E HA -0.155 4.195 4.350 0.000 0.000 0.192 100 E C 2.179 178.775 176.600 -0.006 0.000 0.991 100 E CA 1.059 57.422 56.400 -0.062 0.000 0.799 100 E CB -0.260 29.424 29.700 -0.028 0.000 0.748 100 E HN 0.462 nan 8.360 nan 0.000 0.449 101 A N 0.499 123.332 122.820 0.023 0.000 1.933 101 A HA -0.120 4.200 4.320 0.000 0.000 0.218 101 A C 2.382 179.924 177.584 -0.070 0.000 1.175 101 A CA 1.335 53.381 52.037 0.016 0.000 0.628 101 A CB -0.538 18.557 19.000 0.157 0.000 0.814 101 A HN 0.238 nan 8.150 nan 0.000 0.444 102 V N -0.597 119.265 119.914 -0.086 0.000 2.358 102 V HA -0.198 3.923 4.120 0.000 0.000 0.246 102 V C 2.570 178.597 176.094 -0.111 0.000 1.047 102 V CA 1.855 64.067 62.300 -0.147 0.000 1.035 102 V CB -0.565 31.182 31.823 -0.127 0.000 0.658 102 V HN 0.366 nan 8.190 nan 0.000 0.452 103 V N -0.119 119.747 119.914 -0.080 0.000 2.343 103 V HA -0.288 3.832 4.120 0.000 0.000 0.247 103 V C 2.491 178.560 176.094 -0.042 0.000 1.051 103 V CA 2.390 64.647 62.300 -0.072 0.000 1.036 103 V CB -0.871 30.912 31.823 -0.067 0.000 0.654 103 V HN 0.686 nan 8.190 nan 0.000 0.451 104 H N 0.636 119.648 119.070 -0.097 0.000 2.389 104 H HA -0.086 4.470 4.556 0.000 0.000 0.299 104 H C 2.273 177.539 175.328 -0.104 0.000 1.081 104 H CA 1.875 57.873 56.048 -0.084 0.000 1.345 104 H CB -0.346 29.378 29.762 -0.064 0.000 1.393 104 H HN 0.409 nan 8.280 nan 0.000 0.520 105 G N 0.961 109.809 108.800 0.081 0.000 2.418 105 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 105 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 105 G C 2.082 176.931 174.900 -0.084 0.000 1.158 105 G CA 0.615 45.701 45.100 -0.023 0.000 0.771 105 G HN 0.380 nan 8.290 nan 0.000 0.545 106 L N -0.562 120.595 121.223 -0.110 0.000 2.093 106 L HA -0.003 4.337 4.340 0.000 0.000 0.208 106 L C 2.784 179.584 176.870 -0.116 0.000 1.085 106 L CA 1.120 55.888 54.840 -0.120 0.000 0.755 106 L CB -0.283 41.697 42.059 -0.132 0.000 0.904 106 L HN 0.274 nan 8.230 nan 0.000 0.435 107 M N 0.026 119.546 119.600 -0.133 0.000 2.132 107 M HA -0.182 4.298 4.480 0.000 0.000 0.263 107 M C 2.354 178.569 176.300 -0.143 0.000 1.065 107 M CA 1.681 56.891 55.300 -0.150 0.000 1.122 107 M CB -0.446 32.033 32.600 -0.202 0.000 1.365 107 M HN -0.001 nan 8.290 nan 0.000 0.411 108 R N -0.626 119.785 120.500 -0.148 0.000 2.083 108 R HA -0.132 4.208 4.340 0.000 0.000 0.237 108 R C 1.812 178.073 176.300 -0.066 0.000 1.137 108 R CA 2.074 58.117 56.100 -0.095 0.000 0.951 108 R CB -0.599 29.690 30.300 -0.018 0.000 0.851 108 R HN 0.359 nan 8.270 nan 0.000 0.434 109 V N 0.471 120.344 119.914 -0.068 0.000 2.407 109 V HA -0.164 3.957 4.120 0.000 0.000 0.248 109 V C 2.380 178.442 176.094 -0.053 0.000 1.055 109 V CA 2.049 64.313 62.300 -0.059 0.000 1.049 109 V CB -0.743 31.038 31.823 -0.070 0.000 0.662 109 V HN 0.694 nan 8.190 nan 0.000 0.455 110 G N -0.543 108.219 108.800 -0.063 0.000 2.402 110 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 110 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 110 G C 1.547 176.420 174.900 -0.046 0.000 1.162 110 G CA 0.650 45.718 45.100 -0.054 0.000 0.777 110 G HN 0.466 nan 8.290 nan 0.000 0.539 111 L N 0.284 121.475 121.223 -0.054 0.000 2.156 111 L HA 0.019 4.359 4.340 0.000 0.000 0.208 111 L C 2.367 179.216 176.870 -0.035 0.000 1.095 111 L CA 0.767 55.579 54.840 -0.047 0.000 0.770 111 L CB -0.277 41.747 42.059 -0.059 0.000 0.914 111 L HN 0.069 nan 8.230 nan 0.000 0.439 112 D N -0.240 120.140 120.400 -0.034 0.000 2.097 112 D HA -0.143 4.497 4.640 0.000 0.000 0.197 112 D C 2.400 178.689 176.300 -0.018 0.000 0.984 112 D CA 1.782 55.768 54.000 -0.024 0.000 0.826 112 D CB -0.008 40.778 40.800 -0.022 0.000 0.973 112 D HN 0.283 nan 8.370 nan 0.000 0.460 113 S N -1.188 114.501 115.700 -0.018 0.000 2.446 113 S HA 0.184 4.654 4.470 0.000 0.000 0.225 113 S C 1.865 176.461 174.600 -0.007 0.000 1.016 113 S CA 1.054 59.248 58.200 -0.010 0.000 0.943 113 S CB 0.384 63.581 63.200 -0.004 0.000 0.786 113 S HN 0.325 nan 8.310 nan 0.000 0.508 114 G N 0.265 109.057 108.800 -0.013 0.000 2.176 114 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 114 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 114 G C 0.023 174.919 174.900 -0.006 0.000 0.979 114 G CA 0.108 45.201 45.100 -0.011 0.000 0.641 114 G HN 0.776 nan 8.290 nan 0.000 0.530 115 V N 2.024 121.937 119.914 -0.002 0.000 2.407 115 V HA 0.460 4.580 4.120 0.000 0.000 0.278 115 V C -1.686 174.403 176.094 -0.010 0.000 1.037 115 V CA -1.698 60.606 62.300 0.007 0.000 0.900 115 V CB 1.539 33.380 31.823 0.030 0.000 0.983 115 V HN 0.104 nan 8.190 nan 0.000 0.459 116 P HA 0.088 nan 4.420 nan 0.000 0.263 116 P C -0.696 176.581 177.300 -0.038 0.000 1.195 116 P CA 0.222 63.307 63.100 -0.025 0.000 0.762 116 P CB 0.408 32.097 31.700 -0.018 0.000 0.799 117 V N 6.040 125.920 119.914 -0.057 0.000 2.357 117 V HA 0.252 4.372 4.120 0.000 0.000 0.284 117 V C 0.260 176.294 176.094 -0.099 0.000 1.018 117 V CA -0.671 61.581 62.300 -0.081 0.000 0.841 117 V CB 1.312 33.081 31.823 -0.091 0.000 0.991 117 V HN 0.383 nan 8.190 nan 0.000 0.437 118 I N 5.390 125.893 120.570 -0.113 0.000 2.395 118 I HA 0.254 4.425 4.170 0.000 0.000 0.289 118 I C 0.035 175.989 176.117 -0.272 0.000 1.023 118 I CA -0.636 60.574 61.300 -0.149 0.000 1.350 118 I CB 1.333 39.275 38.000 -0.098 0.000 1.409 118 I HN 0.450 nan 8.210 nan 0.000 0.507 119 L N 6.579 127.607 121.223 -0.324 0.000 2.363 119 L HA 0.410 4.750 4.340 0.000 0.000 0.286 119 L C 0.867 177.189 176.870 -0.913 0.000 1.106 119 L CA 0.427 55.009 54.840 -0.430 0.000 0.859 119 L CB 0.459 42.357 42.059 -0.267 0.000 1.223 119 L HN 0.721 nan 8.230 nan 0.000 0.446 120 G N 5.257 113.436 108.800 -1.035 0.000 4.098 120 G HA2 0.282 4.242 3.960 0.000 0.000 0.300 120 G HA3 0.282 4.242 3.960 0.000 0.000 0.300 120 G C -0.599 173.783 174.900 -0.863 0.000 1.187 120 G CA -0.271 43.662 45.100 -1.944 0.000 0.964 120 G HN 0.437 nan 8.290 nan 0.000 0.559 121 L N 0.899 121.830 121.223 -0.486 0.000 2.295 121 L HA 0.636 4.976 4.340 0.000 0.000 0.285 121 L C -0.544 176.316 176.870 -0.017 0.000 1.035 121 L CA -0.732 54.008 54.840 -0.168 0.000 0.806 121 L CB 1.342 43.314 42.059 -0.144 0.000 1.214 121 L HN -0.002 nan 8.230 nan 0.000 0.426 122 L N 4.241 125.510 121.223 0.077 0.000 2.322 122 L HA 0.555 4.895 4.340 0.000 0.000 0.281 122 L C -0.274 176.674 176.870 0.130 0.000 1.014 122 L CA -0.593 54.322 54.840 0.126 0.000 0.815 122 L CB 1.811 43.957 42.059 0.145 0.000 1.247 122 L HN 0.675 nan 8.230 nan 0.000 0.421 123 T N 0.468 115.114 114.554 0.153 0.000 3.060 123 T HA 0.550 4.900 4.350 0.000 0.000 0.367 123 T C -0.285 174.594 174.700 0.298 0.000 1.229 123 T CA -0.675 61.593 62.100 0.280 0.000 1.104 123 T CB 0.669 69.626 68.868 0.148 0.000 1.083 123 T HN 0.319 nan 8.240 nan 0.000 0.524 124 V N 1.533 121.572 119.914 0.208 0.000 3.096 124 V HA 0.610 4.730 4.120 0.000 0.000 0.319 124 V C 1.064 177.075 176.094 -0.137 0.000 1.103 124 V CA -1.247 61.085 62.300 0.055 0.000 1.016 124 V CB 1.352 33.200 31.823 0.042 0.000 1.090 124 V HN 0.669 nan 8.190 nan 0.000 0.449 125 L N 1.134 122.280 121.223 -0.128 0.000 2.307 125 L HA 0.284 4.624 4.340 0.000 0.000 0.211 125 L C 0.961 177.734 176.870 -0.162 0.000 1.099 125 L CA 0.768 55.488 54.840 -0.201 0.000 0.816 125 L CB -0.324 41.665 42.059 -0.117 0.000 0.952 125 L HN 1.018 nan 8.230 nan 0.000 0.455 126 N N -1.987 116.658 118.700 -0.091 0.000 2.927 126 N HA 0.014 4.755 4.740 0.000 0.000 0.248 126 N C 0.105 175.605 175.510 -0.017 0.000 1.443 126 N CA -0.563 52.453 53.050 -0.055 0.000 0.870 126 N CB 1.726 40.186 38.487 -0.046 0.000 1.444 126 N HN -0.142 nan 8.380 nan 0.000 0.519 127 E N 0.370 120.572 120.200 0.003 0.000 2.118 127 E HA -0.230 4.120 4.350 0.000 0.000 0.195 127 E C 0.757 177.374 176.600 0.029 0.000 0.992 127 E CA 1.727 58.143 56.400 0.025 0.000 0.804 127 E CB 0.090 29.808 29.700 0.031 0.000 0.741 127 E HN 0.551 nan 8.360 nan 0.000 0.458 128 E N 0.602 120.812 120.200 0.016 0.000 2.085 128 E HA -0.224 4.127 4.350 0.000 0.000 0.194 128 E C 2.084 178.709 176.600 0.042 0.000 0.994 128 E CA 1.485 57.898 56.400 0.022 0.000 0.801 128 E CB -0.074 29.622 29.700 -0.007 0.000 0.743 128 E HN 0.347 nan 8.360 nan 0.000 0.453 129 Q N -0.554 119.259 119.800 0.022 0.000 2.124 129 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 129 Q C 2.170 178.216 176.000 0.078 0.000 0.977 129 Q CA 1.323 57.151 55.803 0.043 0.000 0.850 129 Q CB -0.169 28.578 28.738 0.016 0.000 0.901 129 Q HN 0.314 nan 8.270 nan 0.000 0.429 130 A N 0.814 123.668 122.820 0.057 0.000 1.897 130 A HA -0.116 4.204 4.320 0.000 0.000 0.215 130 A C 2.060 179.672 177.584 0.046 0.000 1.181 130 A CA 0.897 52.964 52.037 0.051 0.000 0.620 130 A CB -0.570 18.468 19.000 0.062 0.000 0.821 130 A HN 0.263 nan 8.150 nan 0.000 0.443 131 L N -2.129 119.132 121.223 0.064 0.000 2.083 131 L HA -0.186 4.154 4.340 0.000 0.000 0.209 131 L C 2.573 179.488 176.870 0.075 0.000 1.083 131 L CA 1.599 56.473 54.840 0.056 0.000 0.752 131 L CB -0.649 41.447 42.059 0.061 0.000 0.899 131 L HN 0.555 nan 8.230 nan 0.000 0.433 132 Y N 1.197 121.485 120.300 -0.020 0.000 2.181 132 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 132 Y C 2.555 178.441 175.900 -0.024 0.000 1.146 132 Y CA 1.537 59.631 58.100 -0.010 0.000 1.164 132 Y CB -0.114 38.347 38.460 0.002 0.000 0.982 132 Y HN -0.019 nan 8.280 nan 0.000 0.515 133 R N -0.485 119.994 120.500 -0.034 0.000 2.323 133 R HA 0.131 4.471 4.340 0.000 0.000 0.198 133 R C 1.643 177.795 176.300 -0.247 0.000 0.988 133 R CA 0.560 56.483 56.100 -0.296 0.000 1.041 133 R CB -0.088 29.896 30.300 -0.527 0.000 0.926 133 R HN 0.311 nan 8.270 nan 0.000 0.476 134 A N -0.195 122.537 122.820 -0.146 0.000 2.387 134 A HA 0.340 4.660 4.320 0.000 0.000 0.234 134 A C 1.266 178.764 177.584 -0.143 0.000 1.253 134 A CA 0.450 52.408 52.037 -0.132 0.000 0.894 134 A CB 0.228 19.191 19.000 -0.062 0.000 0.963 134 A HN 0.340 nan 8.150 nan 0.000 0.508 135 G N -1.537 107.162 108.800 -0.169 0.000 2.157 135 G HA2 -0.163 3.798 3.960 0.000 0.000 0.239 135 G HA3 -0.163 3.798 3.960 0.000 0.000 0.239 135 G C -0.101 174.733 174.900 -0.110 0.000 0.982 135 G CA 0.292 45.292 45.100 -0.166 0.000 0.650 135 G HN 0.310 nan 8.290 nan 0.000 0.527 136 L N 0.262 121.443 121.223 -0.070 0.000 2.448 136 L HA 0.584 4.924 4.340 0.000 0.000 0.258 136 L C 1.124 178.014 176.870 0.032 0.000 1.104 136 L CA -0.324 54.508 54.840 -0.014 0.000 0.800 136 L CB 0.325 42.391 42.059 0.011 0.000 1.241 136 L HN 0.244 nan 8.230 nan 0.000 0.472 137 N N 1.487 120.226 118.700 0.065 0.000 2.708 137 N HA -0.230 4.511 4.740 0.000 0.000 0.251 137 N C 0.944 176.561 175.510 0.178 0.000 1.017 137 N CA 1.109 54.232 53.050 0.122 0.000 0.742 137 N CB -1.259 37.327 38.487 0.165 0.000 0.943 137 N HN 1.025 nan 8.380 nan 0.000 0.539 138 G N -2.811 106.035 108.800 0.078 0.000 2.176 138 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 138 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 138 G C 0.561 175.414 174.900 -0.079 0.000 0.979 138 G CA 0.756 45.899 45.100 0.072 0.000 0.641 138 G HN 0.919 nan 8.290 nan 0.000 0.530 139 G N -0.858 107.707 108.800 -0.391 0.000 2.580 139 G HA2 0.531 4.491 3.960 0.000 0.000 0.278 139 G HA3 0.531 4.491 3.960 0.000 0.000 0.278 139 G C -0.308 174.374 174.900 -0.362 0.000 1.212 139 G CA 0.136 44.670 45.100 -0.944 0.000 0.939 139 G HN 0.898 nan 8.290 nan 0.000 0.513 140 H N 0.083 118.927 119.070 -0.377 0.000 2.517 140 H HA 0.283 4.839 4.556 0.000 0.000 0.317 140 H C 0.170 175.430 175.328 -0.114 0.000 1.080 140 H CA -0.864 55.060 56.048 -0.206 0.000 1.301 140 H CB 0.857 30.496 29.762 -0.204 0.000 1.425 140 H HN 0.333 nan 8.280 nan 0.000 0.471 141 N N 3.559 121.898 118.700 -0.603 0.000 2.406 141 N HA -0.056 4.685 4.740 0.000 0.000 0.265 141 N C 0.143 175.157 175.510 -0.827 0.000 1.203 141 N CA 0.249 52.983 53.050 -0.525 0.000 0.945 141 N CB 0.095 38.375 38.487 -0.345 0.000 1.165 141 N HN 0.693 nan 8.380 nan 0.000 0.485 142 H N 2.072 120.628 119.070 -0.856 0.000 2.491 142 H HA 0.018 4.574 4.556 0.000 0.000 0.290 142 H C 1.829 176.262 175.328 -1.492 0.000 1.050 142 H CA 1.295 56.730 56.048 -1.022 0.000 1.309 142 H CB -0.108 29.149 29.762 -0.843 0.000 1.392 142 H HN 0.715 nan 8.280 nan 0.000 0.554 143 G N 0.315 108.484 108.800 -1.050 0.000 2.450 143 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 143 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 143 G C 1.477 176.155 174.900 -0.370 0.000 1.130 143 G CA 0.965 45.654 45.100 -0.685 0.000 0.760 143 G HN 0.502 nan 8.290 nan 0.000 0.557 144 N N 0.756 119.239 118.700 -0.362 0.000 2.084 144 N HA -0.115 4.625 4.740 0.000 0.000 0.190 144 N C 1.546 176.999 175.510 -0.094 0.000 1.030 144 N CA 1.174 54.125 53.050 -0.165 0.000 0.849 144 N CB -0.126 38.282 38.487 -0.131 0.000 1.012 144 N HN 0.216 nan 8.380 nan 0.000 0.423 145 D N 0.327 120.610 120.400 -0.196 0.000 2.144 145 D HA -0.144 4.496 4.640 0.000 0.000 0.199 145 D C 1.639 178.011 176.300 0.120 0.000 0.984 145 D CA 0.813 54.788 54.000 -0.041 0.000 0.834 145 D CB -0.281 40.480 40.800 -0.065 0.000 0.955 145 D HN 0.436 nan 8.370 nan 0.000 0.465 146 W N 1.572 122.884 121.300 0.021 0.000 2.388 146 W HA 0.059 4.719 4.660 0.000 0.000 0.294 146 W C 2.540 179.060 176.519 0.000 0.000 1.212 146 W CA 0.703 58.056 57.345 0.012 0.000 1.271 146 W CB -1.494 27.976 29.460 0.017 0.000 1.126 146 W HN 0.006 nan 8.180 nan 0.000 0.535 147 G N 0.254 109.179 108.800 0.208 0.000 2.433 147 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 147 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 147 G C 1.737 176.669 174.900 0.054 0.000 1.186 147 G CA 1.597 46.775 45.100 0.130 0.000 0.779 147 G HN 0.226 nan 8.290 nan 0.000 0.543 148 S N 1.063 116.799 115.700 0.059 0.000 2.399 148 S HA -0.007 4.463 4.470 0.000 0.000 0.231 148 S C 2.722 177.257 174.600 -0.109 0.000 1.022 148 S CA 1.161 59.304 58.200 -0.096 0.000 0.983 148 S CB -0.309 62.955 63.200 0.106 0.000 0.803 148 S HN 0.595 nan 8.310 nan 0.000 0.480 149 A N 1.466 124.296 122.820 0.018 0.000 1.930 149 A HA 0.195 4.515 4.320 0.000 0.000 0.217 149 A C 2.334 179.913 177.584 -0.009 0.000 1.175 149 A CA 1.515 53.566 52.037 0.023 0.000 0.627 149 A CB -0.954 18.102 19.000 0.092 0.000 0.815 149 A HN 0.500 nan 8.150 nan 0.000 0.443 150 A N -0.444 122.376 122.820 0.001 0.000 1.877 150 A HA 0.001 4.321 4.320 0.000 0.000 0.216 150 A C 2.234 179.791 177.584 -0.045 0.000 1.186 150 A CA 1.793 53.824 52.037 -0.010 0.000 0.620 150 A CB -0.971 18.038 19.000 0.015 0.000 0.822 150 A HN 0.362 nan 8.150 nan 0.000 0.443 151 V N 0.095 119.944 119.914 -0.108 0.000 2.261 151 V HA -0.294 3.826 4.120 0.000 0.000 0.246 151 V C 2.568 178.593 176.094 -0.114 0.000 1.047 151 V CA 2.413 64.626 62.300 -0.145 0.000 1.015 151 V CB -0.785 30.831 31.823 -0.346 0.000 0.642 151 V HN 0.796 nan 8.190 nan 0.000 0.446 152 E N -0.425 119.697 120.200 -0.131 0.000 2.058 152 E HA -0.262 4.088 4.350 0.000 0.000 0.194 152 E C 2.259 178.837 176.600 -0.036 0.000 0.997 152 E CA 1.638 57.996 56.400 -0.070 0.000 0.801 152 E CB -0.085 29.582 29.700 -0.054 0.000 0.746 152 E HN 0.367 nan 8.360 nan 0.000 0.450 153 M N -0.096 119.486 119.600 -0.030 0.000 2.254 153 M HA -0.010 4.470 4.480 0.000 0.000 0.265 153 M C 2.365 178.657 176.300 -0.012 0.000 1.066 153 M CA 1.333 56.622 55.300 -0.018 0.000 1.123 153 M CB -1.086 31.504 32.600 -0.016 0.000 1.388 153 M HN 0.263 nan 8.290 nan 0.000 0.425 154 G N 0.152 108.944 108.800 -0.013 0.000 2.402 154 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 154 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 154 G C 1.697 176.597 174.900 -0.000 0.000 1.162 154 G CA 0.323 45.423 45.100 0.000 0.000 0.777 154 G HN 0.388 nan 8.290 nan 0.000 0.539 155 L N -0.123 121.096 121.223 -0.007 0.000 2.093 155 L HA 0.021 4.361 4.340 0.000 0.000 0.208 155 L C 2.730 179.599 176.870 -0.002 0.000 1.085 155 L CA 0.980 55.818 54.840 -0.003 0.000 0.755 155 L CB -0.200 41.856 42.059 -0.005 0.000 0.904 155 L HN 0.146 nan 8.230 nan 0.000 0.435 156 K N 0.028 120.425 120.400 -0.005 0.000 2.504 156 K HA -0.005 4.315 4.320 0.000 0.000 0.195 156 K C 1.744 178.342 176.600 -0.003 0.000 1.036 156 K CA 0.774 57.058 56.287 -0.004 0.000 0.984 156 K CB 0.024 32.520 32.500 -0.006 0.000 0.788 156 K HN 0.254 nan 8.250 nan 0.000 0.488 157 A N 0.686 123.505 122.820 -0.002 0.000 2.238 157 A HA 0.164 4.485 4.320 0.000 0.000 0.210 157 A C 0.897 178.481 177.584 0.000 0.000 1.179 157 A CA 0.014 52.051 52.037 -0.001 0.000 0.827 157 A CB 0.108 19.109 19.000 0.001 0.000 0.856 157 A HN 0.056 nan 8.150 nan 0.000 0.488 158 L N 0.000 121.224 121.223 0.001 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.841 54.840 0.001 0.000 0.813 158 L CB 0.000 42.061 42.059 0.003 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502