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 3kip_1_U DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQ 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.891 176.870 0.035 0.000 1.165 0 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 0 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 1 V N 3.523 123.478 119.914 0.069 0.000 2.637 1 V HA 0.166 4.286 4.120 -0.000 0.000 0.296 1 V C 0.783 176.907 176.094 0.049 0.000 1.046 1 V CA 0.080 62.438 62.300 0.097 0.000 1.066 1 V CB 1.077 33.001 31.823 0.168 0.000 0.968 1 V HN 0.764 nan 8.190 nan 0.000 0.483 2 K N 2.628 123.062 120.400 0.056 0.000 2.511 2 K HA 0.221 4.541 4.320 -0.000 0.000 0.206 2 K C 0.410 177.037 176.600 0.045 0.000 1.333 2 K CA -0.101 56.209 56.287 0.038 0.000 0.957 2 K CB 0.519 33.037 32.500 0.030 0.000 1.172 2 K HN 0.439 nan 8.250 nan 0.000 0.547 3 K N 1.875 122.314 120.400 0.064 0.000 2.316 3 K HA 0.350 4.669 4.320 -0.000 0.000 0.267 3 K C -1.227 175.431 176.600 0.096 0.000 1.025 3 K CA -0.283 56.043 56.287 0.066 0.000 0.896 3 K CB 1.238 33.772 32.500 0.058 0.000 1.124 3 K HN -0.263 nan 8.250 nan 0.000 0.451 4 V N 5.581 125.550 119.914 0.093 0.000 2.495 4 V HA 0.439 4.559 4.120 -0.000 0.000 0.298 4 V C -1.052 175.112 176.094 0.116 0.000 1.031 4 V CA -1.038 61.342 62.300 0.132 0.000 0.871 4 V CB 1.536 33.422 31.823 0.106 0.000 0.988 4 V HN 0.663 nan 8.190 nan 0.000 0.432 5 L N 6.043 127.345 121.223 0.131 0.000 2.305 5 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 5 L C -0.819 176.130 176.870 0.132 0.000 1.013 5 L CA -0.271 54.633 54.840 0.107 0.000 0.819 5 L CB 1.375 43.478 42.059 0.073 0.000 1.227 5 L HN 0.614 nan 8.230 nan 0.000 0.417 6 L N 6.580 127.880 121.223 0.128 0.000 2.290 6 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 6 L C -0.743 176.222 176.870 0.159 0.000 1.078 6 L CA 0.410 55.338 54.840 0.146 0.000 0.815 6 L CB 0.457 42.584 42.059 0.113 0.000 1.162 6 L HN 0.592 nan 8.230 nan 0.000 0.435 7 I N 4.887 125.559 120.570 0.170 0.000 2.465 7 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 7 I C -0.607 175.611 176.117 0.169 0.000 1.014 7 I CA -0.633 60.785 61.300 0.197 0.000 1.093 7 I CB 1.803 39.907 38.000 0.174 0.000 1.267 7 I HN 0.629 nan 8.210 nan 0.000 0.431 8 N N 2.821 121.602 118.700 0.136 0.000 2.321 8 N HA 0.567 5.307 4.740 -0.000 0.000 0.299 8 N C 0.089 175.634 175.510 0.058 0.000 1.048 8 N CA -0.374 52.735 53.050 0.099 0.000 0.836 8 N CB 2.100 40.622 38.487 0.058 0.000 1.269 8 N HN 0.733 nan 8.380 nan 0.000 0.486 9 G N 0.954 109.773 108.800 0.032 0.000 2.531 9 G HA2 0.357 4.317 3.960 -0.000 0.000 0.253 9 G HA3 0.357 4.317 3.960 -0.000 0.000 0.253 9 G C -2.430 172.403 174.900 -0.113 0.000 1.439 9 G CA -0.927 44.156 45.100 -0.028 0.000 1.056 9 G HN 0.323 nan 8.290 nan 0.000 0.555 10 P HA 0.046 nan 4.420 nan 0.000 0.269 10 P C -0.206 177.003 177.300 -0.152 0.000 1.209 10 P CA 0.164 63.116 63.100 -0.248 0.000 0.776 10 P CB 0.764 32.178 31.700 -0.477 0.000 0.876 11 N N -0.291 118.349 118.700 -0.100 0.000 2.961 11 N HA -0.189 4.551 4.740 -0.000 0.000 0.223 11 N C 1.159 176.648 175.510 -0.035 0.000 0.866 11 N CA 1.119 54.134 53.050 -0.058 0.000 1.030 11 N CB -1.884 36.573 38.487 -0.050 0.000 1.037 11 N HN 0.379 nan 8.380 nan 0.000 0.608 12 L N 1.721 122.922 121.223 -0.037 0.000 2.265 12 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 12 L C 2.035 178.891 176.870 -0.024 0.000 1.117 12 L CA 1.856 56.690 54.840 -0.010 0.000 0.782 12 L CB -0.494 41.572 42.059 0.012 0.000 0.914 12 L HN 0.463 nan 8.230 nan 0.000 0.441 13 N N 0.158 118.833 118.700 -0.042 0.000 2.289 13 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 13 N C 1.555 177.046 175.510 -0.033 0.000 1.016 13 N CA 0.848 53.870 53.050 -0.046 0.000 0.872 13 N CB -0.376 38.078 38.487 -0.054 0.000 0.973 13 N HN 0.322 nan 8.380 nan 0.000 0.433 14 L N 1.466 122.675 121.223 -0.023 0.000 2.610 14 L HA 0.164 4.504 4.340 -0.000 0.000 0.232 14 L C 0.649 177.513 176.870 -0.009 0.000 1.149 14 L CA -0.289 54.541 54.840 -0.015 0.000 0.872 14 L CB -0.594 41.459 42.059 -0.009 0.000 0.992 14 L HN 0.360 nan 8.230 nan 0.000 0.447 15 L N -0.864 120.356 121.223 -0.005 0.000 2.397 15 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 15 L C 0.195 177.054 176.870 -0.018 0.000 1.148 15 L CA 0.070 54.909 54.840 -0.001 0.000 0.825 15 L CB 0.375 42.447 42.059 0.021 0.000 1.117 15 L HN -0.001 nan 8.230 nan 0.000 0.456 16 G N 1.300 110.083 108.800 -0.028 0.000 3.114 16 G HA2 0.413 4.373 3.960 -0.000 0.000 0.320 16 G HA3 0.413 4.373 3.960 -0.000 0.000 0.320 16 G C 0.583 175.452 174.900 -0.051 0.000 1.453 16 G CA -0.029 45.053 45.100 -0.030 0.000 1.084 16 G HN 0.833 nan 8.290 nan 0.000 0.516 17 T N -1.058 113.477 114.554 -0.030 0.000 3.060 17 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 17 T C 1.119 175.805 174.700 -0.024 0.000 1.079 17 T CA -0.039 62.043 62.100 -0.031 0.000 1.013 17 T CB 0.749 69.605 68.868 -0.019 0.000 0.975 17 T HN 0.359 nan 8.240 nan 0.000 0.518 24 G N 0.051 108.739 108.800 -0.187 0.000 2.569 24 G HA2 0.360 4.320 3.960 -0.000 0.000 0.300 24 G HA3 0.360 4.320 3.960 -0.000 0.000 0.300 24 G C 0.562 175.377 174.900 -0.142 0.000 1.269 24 G CA -0.198 44.778 45.100 -0.206 0.000 0.959 24 G HN 0.334 nan 8.290 nan 0.000 0.478 25 T N -1.340 113.140 114.554 -0.124 0.000 3.309 25 T HA -0.044 4.305 4.350 -0.000 0.000 0.265 25 T C 0.793 175.461 174.700 -0.053 0.000 1.194 25 T CA 0.912 62.959 62.100 -0.089 0.000 1.037 25 T CB -1.017 67.807 68.868 -0.074 0.000 0.917 25 T HN 0.335 nan 8.240 nan 0.000 0.558 26 T N 3.307 117.839 114.554 -0.037 0.000 2.751 26 T HA 0.387 4.736 4.350 -0.000 0.000 0.290 26 T C 0.631 175.318 174.700 -0.021 0.000 0.919 26 T CA -0.279 61.810 62.100 -0.017 0.000 1.136 26 T CB 0.618 69.492 68.868 0.009 0.000 0.875 26 T HN 0.635 nan 8.240 nan 0.000 0.532 27 S N 3.372 119.054 115.700 -0.031 0.000 2.681 27 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 27 S C 1.273 175.841 174.600 -0.052 0.000 1.209 27 S CA -0.970 57.207 58.200 -0.037 0.000 0.988 27 S CB 0.661 63.838 63.200 -0.039 0.000 1.006 27 S HN 0.439 nan 8.310 nan 0.000 0.558 28 L N 1.479 122.667 121.223 -0.058 0.000 2.027 28 L HA 0.048 4.387 4.340 -0.000 0.000 0.206 28 L C 2.691 179.503 176.870 -0.096 0.000 1.074 28 L CA 2.461 57.249 54.840 -0.086 0.000 0.745 28 L CB -1.467 40.548 42.059 -0.073 0.000 0.898 28 L HN 0.972 nan 8.230 nan 0.000 0.433 29 S N -0.544 115.113 115.700 -0.071 0.000 2.380 29 S HA -0.269 4.200 4.470 -0.000 0.000 0.229 29 S C 1.770 176.332 174.600 -0.063 0.000 1.043 29 S CA 1.859 60.022 58.200 -0.063 0.000 1.038 29 S CB -0.633 62.539 63.200 -0.047 0.000 0.872 29 S HN 0.640 nan 8.310 nan 0.000 0.456 30 D N 0.974 121.339 120.400 -0.060 0.000 2.123 30 D HA -0.052 4.588 4.640 -0.000 0.000 0.196 30 D C 1.868 178.123 176.300 -0.074 0.000 0.992 30 D CA 1.362 55.331 54.000 -0.052 0.000 0.833 30 D CB -0.394 40.383 40.800 -0.039 0.000 0.954 30 D HN 0.512 nan 8.370 nan 0.000 0.455 31 I N 0.981 121.477 120.570 -0.124 0.000 2.233 31 I HA -0.195 3.974 4.170 -0.000 0.000 0.243 31 I C 2.197 178.197 176.117 -0.195 0.000 1.093 31 I CA 0.929 62.105 61.300 -0.207 0.000 1.380 31 I CB -0.203 37.553 38.000 -0.407 0.000 1.067 31 I HN -0.023 nan 8.210 nan 0.000 0.413 32 E N 0.425 120.525 120.200 -0.165 0.000 2.118 32 E HA -0.261 4.088 4.350 -0.000 0.000 0.195 32 E C 2.172 178.734 176.600 -0.063 0.000 0.992 32 E CA 0.924 57.258 56.400 -0.109 0.000 0.804 32 E CB -0.156 29.495 29.700 -0.081 0.000 0.741 32 E HN 0.451 nan 8.360 nan 0.000 0.458 33 Q N 0.263 120.030 119.800 -0.055 0.000 2.079 33 Q HA -0.084 4.255 4.340 -0.000 0.000 0.200 33 Q C 2.225 178.212 176.000 -0.021 0.000 0.974 33 Q CA 1.456 57.241 55.803 -0.031 0.000 0.840 33 Q CB -0.354 28.368 28.738 -0.026 0.000 0.898 33 Q HN 0.304 nan 8.270 nan 0.000 0.430 34 A N 0.686 123.490 122.820 -0.027 0.000 1.930 34 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 34 A C 2.267 179.850 177.584 -0.001 0.000 1.175 34 A CA 1.786 53.819 52.037 -0.007 0.000 0.627 34 A CB -0.542 18.457 19.000 -0.001 0.000 0.815 34 A HN 0.350 nan 8.150 nan 0.000 0.443 35 A N 0.061 122.871 122.820 -0.016 0.000 1.897 35 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 35 A C 2.078 179.666 177.584 0.006 0.000 1.181 35 A CA 1.337 53.373 52.037 -0.001 0.000 0.620 35 A CB -0.595 18.399 19.000 -0.011 0.000 0.821 35 A HN 0.480 nan 8.150 nan 0.000 0.443 36 I N 0.082 120.652 120.570 -0.000 0.000 2.208 36 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 36 I C 2.363 178.485 176.117 0.008 0.000 1.097 36 I CA 1.443 62.747 61.300 0.006 0.000 1.363 36 I CB -0.415 37.587 38.000 0.004 0.000 1.051 36 I HN 0.343 nan 8.210 nan 0.000 0.413 37 E N 0.559 120.763 120.200 0.006 0.000 2.072 37 E HA -0.261 4.089 4.350 -0.000 0.000 0.190 37 E C 2.030 178.637 176.600 0.012 0.000 0.982 37 E CA 0.910 57.316 56.400 0.009 0.000 0.803 37 E CB -0.466 29.240 29.700 0.009 0.000 0.755 37 E HN 0.587 nan 8.360 nan 0.000 0.453 38 Q N 0.875 120.683 119.800 0.015 0.000 2.077 38 Q HA -0.195 4.144 4.340 -0.000 0.000 0.206 38 Q C 2.068 178.075 176.000 0.012 0.000 0.989 38 Q CA 2.018 57.832 55.803 0.017 0.000 0.853 38 Q CB -0.132 28.618 28.738 0.020 0.000 0.907 38 Q HN 0.240 nan 8.270 nan 0.000 0.418 39 A N 0.485 123.311 122.820 0.011 0.000 1.969 39 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 39 A C 1.912 179.501 177.584 0.009 0.000 1.169 39 A CA 1.366 53.409 52.037 0.009 0.000 0.635 39 A CB -0.243 18.765 19.000 0.014 0.000 0.810 39 A HN 0.311 nan 8.150 nan 0.000 0.445 40 K N -0.481 119.925 120.400 0.010 0.000 2.007 40 K HA 0.052 4.371 4.320 -0.000 0.000 0.206 40 K C 1.884 178.489 176.600 0.008 0.000 1.047 40 K CA 0.986 57.278 56.287 0.009 0.000 0.937 40 K CB -0.455 32.050 32.500 0.009 0.000 0.718 40 K HN 0.441 nan 8.250 nan 0.000 0.438 41 L N 1.681 122.909 121.223 0.009 0.000 2.270 41 L HA -0.237 4.103 4.340 -0.000 0.000 0.217 41 L C 1.635 178.510 176.870 0.008 0.000 1.107 41 L CA 1.399 56.245 54.840 0.010 0.000 0.772 41 L CB -0.127 41.940 42.059 0.013 0.000 0.902 41 L HN 0.172 nan 8.230 nan 0.000 0.439 42 K N -0.208 120.196 120.400 0.006 0.000 2.439 42 K HA -0.108 4.211 4.320 -0.000 0.000 0.197 42 K C 0.737 177.339 176.600 0.002 0.000 1.041 42 K CA 0.181 56.470 56.287 0.003 0.000 0.970 42 K CB -0.635 31.864 32.500 -0.000 0.000 0.773 42 K HN 0.280 nan 8.250 nan 0.000 0.479 43 N N 2.106 120.808 118.700 0.004 0.000 2.714 43 N HA -0.205 4.535 4.740 -0.000 0.000 0.252 43 N C -1.036 174.476 175.510 0.003 0.000 1.014 43 N CA 0.949 54.002 53.050 0.004 0.000 0.735 43 N CB -1.465 37.024 38.487 0.004 0.000 0.924 43 N HN 0.533 nan 8.380 nan 0.000 0.540 44 N N -1.148 117.553 118.700 0.003 0.000 2.453 44 N HA 0.156 4.896 4.740 -0.000 0.000 0.267 44 N C -1.236 174.276 175.510 0.005 0.000 1.482 44 N CA -0.096 52.956 53.050 0.002 0.000 0.841 44 N CB 0.146 38.633 38.487 -0.000 0.000 1.408 44 N HN 0.115 nan 8.380 nan 0.000 0.490 45 D N -0.072 120.332 120.400 0.006 0.000 2.746 45 D HA -0.140 4.500 4.640 -0.000 0.000 0.241 45 D C -0.899 175.408 176.300 0.011 0.000 1.140 45 D CA 0.944 54.950 54.000 0.009 0.000 0.707 45 D CB -1.151 39.655 40.800 0.009 0.000 1.034 45 D HN 0.459 nan 8.370 nan 0.000 0.423 46 S N 0.452 116.158 115.700 0.011 0.000 2.690 46 S HA 0.598 5.068 4.470 -0.000 0.000 0.291 46 S C 0.153 174.763 174.600 0.017 0.000 1.138 46 S CA -0.679 57.529 58.200 0.013 0.000 1.013 46 S CB 3.118 66.322 63.200 0.007 0.000 1.053 46 S HN 0.337 nan 8.310 nan 0.000 0.539 47 E N 0.647 120.861 120.200 0.023 0.000 2.321 47 E HA 0.449 4.799 4.350 -0.000 0.000 0.281 47 E C -2.026 174.595 176.600 0.034 0.000 0.910 47 E CA -0.431 55.985 56.400 0.026 0.000 0.770 47 E CB 1.638 31.354 29.700 0.027 0.000 1.225 47 E HN 0.343 nan 8.360 nan 0.000 0.417 48 V N 5.406 125.339 119.914 0.033 0.000 2.357 48 V HA 0.373 4.492 4.120 -0.000 0.000 0.284 48 V C -0.252 175.869 176.094 0.045 0.000 1.018 48 V CA -0.532 61.794 62.300 0.043 0.000 0.841 48 V CB 1.098 32.944 31.823 0.038 0.000 0.991 48 V HN 0.578 nan 8.190 nan 0.000 0.437 49 L N 5.969 127.226 121.223 0.056 0.000 2.343 49 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 49 L C -0.094 176.824 176.870 0.080 0.000 1.056 49 L CA -0.584 54.292 54.840 0.061 0.000 0.804 49 L CB 1.821 43.915 42.059 0.057 0.000 1.203 49 L HN 0.580 nan 8.230 nan 0.000 0.440 50 V N -0.177 119.790 119.914 0.089 0.000 2.680 50 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 50 V C -1.153 175.056 176.094 0.191 0.000 1.052 50 V CA -0.652 61.710 62.300 0.103 0.000 0.908 50 V CB 1.786 33.632 31.823 0.038 0.000 1.001 50 V HN 0.594 nan 8.190 nan 0.000 0.431 51 F N 2.697 122.653 119.950 0.011 0.000 2.608 51 F HA 0.714 5.241 4.527 -0.000 0.000 0.309 51 F C -0.858 174.954 175.800 0.020 0.000 1.103 51 F CA -0.168 57.841 58.000 0.015 0.000 0.954 51 F CB 2.106 41.118 39.000 0.019 0.000 1.267 51 F HN 0.820 nan 8.300 nan 0.000 0.444 52 Q N 3.595 122.957 119.800 -0.730 0.000 2.345 52 Q HA 0.622 4.962 4.340 -0.000 0.000 0.275 52 Q C -1.914 173.695 176.000 -0.651 0.000 1.063 52 Q CA -0.412 55.123 55.803 -0.446 0.000 0.819 52 Q CB 2.517 31.109 28.738 -0.243 0.000 1.356 52 Q HN 0.814 nan 8.270 nan 0.000 0.418 53 S N 1.685 117.238 115.700 -0.244 0.000 2.565 53 S HA 0.439 4.908 4.470 -0.000 0.000 0.269 53 S C -0.361 174.240 174.600 0.002 0.000 1.153 53 S CA -0.453 57.702 58.200 -0.076 0.000 0.835 53 S CB 1.044 64.347 63.200 0.171 0.000 1.122 53 S HN 0.706 nan 8.310 nan 0.000 0.462 54 N N 0.839 119.539 118.700 0.001 0.000 2.392 54 N HA 0.079 4.819 4.740 -0.000 0.000 0.177 54 N C -0.154 175.397 175.510 0.068 0.000 1.066 54 N CA 0.495 53.533 53.050 -0.019 0.000 0.895 54 N CB 0.233 38.694 38.487 -0.043 0.000 0.988 54 N HN 0.469 nan 8.380 nan 0.000 0.457 55 T N 1.216 115.779 114.554 0.015 0.000 2.749 55 T HA 0.069 4.419 4.350 -0.000 0.000 0.295 55 T C 1.297 176.022 174.700 0.041 0.000 0.936 55 T CA -0.291 61.731 62.100 -0.129 0.000 1.060 55 T CB 2.306 70.718 68.868 -0.760 0.000 0.904 55 T HN 0.146 nan 8.240 nan 0.000 0.500 56 E N 3.452 123.643 120.200 -0.015 0.000 2.033 56 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 56 E C 2.332 178.865 176.600 -0.110 0.000 1.011 56 E CA 1.692 57.946 56.400 -0.245 0.000 0.815 56 E CB -0.397 28.904 29.700 -0.666 0.000 0.755 56 E HN 0.846 nan 8.360 nan 0.000 0.451 57 G N 0.040 108.762 108.800 -0.130 0.000 2.442 57 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 57 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 57 G C 1.264 176.272 174.900 0.180 0.000 1.141 57 G CA 0.761 45.849 45.100 -0.019 0.000 0.763 57 G HN 0.228 nan 8.290 nan 0.000 0.554 58 F N 0.994 120.949 119.950 0.008 0.000 2.186 58 F HA 0.116 4.642 4.527 -0.000 0.000 0.299 58 F C 2.666 178.484 175.800 0.029 0.000 1.090 58 F CA -0.276 57.755 58.000 0.053 0.000 1.307 58 F CB -0.856 38.247 39.000 0.172 0.000 1.019 58 F HN 0.120 nan 8.300 nan 0.000 0.489 59 I N -0.404 120.332 120.570 0.277 0.000 2.226 59 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 59 I C 2.389 178.465 176.117 -0.069 0.000 1.100 59 I CA 1.226 62.618 61.300 0.154 0.000 1.374 59 I CB -0.527 37.597 38.000 0.206 0.000 1.057 59 I HN 0.020 nan 8.210 nan 0.000 0.413 60 I N 0.822 121.329 120.570 -0.105 0.000 2.099 60 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 60 I C 2.224 178.049 176.117 -0.487 0.000 1.066 60 I CA 1.604 62.746 61.300 -0.265 0.000 1.324 60 I CB -0.521 37.339 38.000 -0.234 0.000 1.037 60 I HN 0.211 nan 8.210 nan 0.000 0.401 61 D N 0.336 120.524 120.400 -0.353 0.000 2.191 61 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 61 D C 2.212 178.320 176.300 -0.319 0.000 1.007 61 D CA 1.562 55.365 54.000 -0.327 0.000 0.865 61 D CB -0.320 40.394 40.800 -0.144 0.000 0.929 61 D HN 0.150 nan 8.370 nan 0.000 0.447 62 R N 0.540 120.827 120.500 -0.356 0.000 2.092 62 R HA 0.049 4.388 4.340 -0.000 0.000 0.231 62 R C 2.283 178.404 176.300 -0.299 0.000 1.119 62 R CA 0.760 56.568 56.100 -0.487 0.000 0.970 62 R CB -0.584 29.111 30.300 -1.009 0.000 0.864 62 R HN 0.230 nan 8.270 nan 0.000 0.440 63 I N -0.473 119.961 120.570 -0.227 0.000 2.439 63 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 63 I C 1.820 177.953 176.117 0.027 0.000 1.139 63 I CA 1.305 62.545 61.300 -0.100 0.000 1.438 63 I CB -0.327 37.625 38.000 -0.079 0.000 1.085 63 I HN 0.359 nan 8.210 nan 0.000 0.427 64 H N -0.178 118.834 119.070 -0.097 0.000 2.321 64 H HA -0.214 4.342 4.556 -0.000 0.000 0.300 64 H C 2.156 177.440 175.328 -0.074 0.000 1.087 64 H CA 1.172 57.176 56.048 -0.073 0.000 1.319 64 H CB 0.084 29.809 29.762 -0.062 0.000 1.379 64 H HN 0.187 nan 8.280 nan 0.000 0.501 65 E N 1.503 121.715 120.200 0.021 0.000 2.110 65 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 65 E C 2.318 178.903 176.600 -0.025 0.000 0.988 65 E CA 1.125 57.510 56.400 -0.025 0.000 0.804 65 E CB -0.296 29.357 29.700 -0.080 0.000 0.745 65 E HN 0.425 nan 8.360 nan 0.000 0.458 66 A N 0.891 123.688 122.820 -0.039 0.000 1.917 66 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 66 A C 2.224 179.810 177.584 0.002 0.000 1.182 66 A CA 2.098 54.122 52.037 -0.022 0.000 0.633 66 A CB -0.626 18.356 19.000 -0.029 0.000 0.819 66 A HN 0.271 nan 8.150 nan 0.000 0.448 67 K N -0.918 119.488 120.400 0.009 0.000 2.148 67 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 67 K C 2.304 178.906 176.600 0.004 0.000 1.050 67 K CA 1.075 57.367 56.287 0.008 0.000 0.942 67 K CB -0.129 32.371 32.500 0.000 0.000 0.724 67 K HN 0.421 nan 8.250 nan 0.000 0.446 68 R N 0.235 120.736 120.500 0.001 0.000 2.120 68 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 68 R C 2.149 178.449 176.300 0.001 0.000 1.123 68 R CA 1.555 57.654 56.100 -0.002 0.000 0.975 68 R CB 0.010 30.308 30.300 -0.004 0.000 0.866 68 R HN 0.254 nan 8.270 nan 0.000 0.446 69 Q N -1.367 118.434 119.800 0.002 0.000 2.378 69 Q HA 0.030 4.370 4.340 -0.000 0.000 0.205 69 Q C 0.641 176.651 176.000 0.016 0.000 0.954 69 Q CA 0.748 56.555 55.803 0.006 0.000 0.901 69 Q CB 0.753 29.493 28.738 0.003 0.000 0.981 69 Q HN 0.561 nan 8.270 nan 0.000 0.483 70 G N 0.000 108.812 108.800 0.020 0.000 2.132 70 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 70 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 70 G C -0.052 174.874 174.900 0.043 0.000 0.989 70 G CA 0.039 45.156 45.100 0.029 0.000 0.676 70 G HN 0.201 nan 8.290 nan 0.000 0.522 71 V N 0.852 120.792 119.914 0.043 0.000 2.493 71 V HA 0.406 4.526 4.120 -0.000 0.000 0.292 71 V C 1.769 177.912 176.094 0.082 0.000 1.016 71 V CA 1.541 63.879 62.300 0.062 0.000 1.097 71 V CB 1.217 33.070 31.823 0.050 0.000 0.947 71 V HN 0.664 nan 8.190 nan 0.000 0.479 72 G N 4.244 113.116 108.800 0.121 0.000 3.088 72 G HA2 0.203 4.162 3.960 -0.000 0.000 0.217 72 G HA3 0.203 4.162 3.960 -0.000 0.000 0.217 72 G C -0.199 174.846 174.900 0.242 0.000 1.159 72 G CA 0.166 45.362 45.100 0.161 0.000 0.760 72 G HN 0.492 nan 8.290 nan 0.000 0.550 73 F N -0.830 119.142 119.950 0.038 0.000 2.688 73 F HA 0.528 5.055 4.527 -0.000 0.000 0.308 73 F C -1.479 174.349 175.800 0.047 0.000 1.117 73 F CA -0.868 57.141 58.000 0.016 0.000 0.976 73 F CB 1.860 40.848 39.000 -0.020 0.000 1.291 73 F HN -0.155 nan 8.300 nan 0.000 0.439 74 V N 4.472 124.447 119.914 0.103 0.000 2.656 74 V HA 0.615 4.735 4.120 -0.000 0.000 0.307 74 V C -1.161 175.111 176.094 0.297 0.000 1.051 74 V CA -0.854 61.553 62.300 0.177 0.000 0.893 74 V CB 2.001 33.862 31.823 0.064 0.000 0.999 74 V HN 0.533 nan 8.190 nan 0.000 0.426 75 V N 6.181 126.266 119.914 0.284 0.000 2.357 75 V HA 0.568 4.688 4.120 -0.000 0.000 0.284 75 V C -0.409 175.800 176.094 0.192 0.000 1.018 75 V CA -0.425 62.032 62.300 0.261 0.000 0.841 75 V CB 1.574 33.544 31.823 0.245 0.000 0.991 75 V HN 0.729 nan 8.190 nan 0.000 0.437 76 I N 4.868 125.525 120.570 0.146 0.000 2.499 76 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 76 I C -0.857 175.271 176.117 0.019 0.000 1.048 76 I CA -0.369 60.984 61.300 0.089 0.000 1.062 76 I CB 1.785 39.792 38.000 0.012 0.000 1.238 76 I HN 0.603 nan 8.210 nan 0.000 0.426 77 N N 6.180 124.903 118.700 0.038 0.000 2.511 77 N HA 0.410 5.149 4.740 -0.000 0.000 0.249 77 N C 0.148 175.653 175.510 -0.008 0.000 0.971 77 N CA -0.210 52.805 53.050 -0.058 0.000 0.938 77 N CB 1.920 40.412 38.487 0.007 0.000 1.131 77 N HN 0.743 nan 8.380 nan 0.000 0.505 78 A N 2.680 125.477 122.820 -0.039 0.000 2.238 78 A HA 0.368 4.687 4.320 -0.000 0.000 0.208 78 A C 1.391 178.949 177.584 -0.045 0.000 1.177 78 A CA 0.624 52.664 52.037 0.006 0.000 0.804 78 A CB -0.910 18.116 19.000 0.042 0.000 0.823 78 A HN 0.951 nan 8.150 nan 0.000 0.482 79 G N -0.330 108.452 108.800 -0.030 0.000 2.627 79 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.312 79 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.312 79 G C 1.475 176.300 174.900 -0.125 0.000 1.299 79 G CA 1.432 46.507 45.100 -0.043 0.000 0.989 79 G HN 1.462 nan 8.290 nan 0.000 0.547 80 A N -1.788 120.937 122.820 -0.158 0.000 1.948 80 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 80 A C 2.207 179.779 177.584 -0.020 0.000 1.177 80 A CA 2.736 54.731 52.037 -0.070 0.000 0.636 80 A CB -0.642 18.322 19.000 -0.060 0.000 0.815 80 A HN 0.934 nan 8.150 nan 0.000 0.449 81 Y N 1.129 121.404 120.300 -0.043 0.000 2.465 81 Y HA -0.135 4.415 4.550 -0.000 0.000 0.289 81 Y C 2.724 178.609 175.900 -0.024 0.000 1.150 81 Y CA 0.929 59.017 58.100 -0.021 0.000 1.293 81 Y CB -1.851 36.598 38.460 -0.018 0.000 0.977 81 Y HN 0.318 nan 8.280 nan 0.000 0.556 82 T N -1.148 113.400 114.554 -0.010 0.000 2.803 82 T HA -0.213 4.136 4.350 -0.000 0.000 0.269 82 T C 1.133 175.895 174.700 0.102 0.000 1.052 82 T CA 2.026 64.119 62.100 -0.013 0.000 1.136 82 T CB -0.385 68.407 68.868 -0.127 0.000 0.864 82 T HN 0.638 nan 8.240 nan 0.000 0.467 83 H N -0.078 119.158 119.070 0.276 0.000 2.575 83 H HA 0.205 4.761 4.556 -0.000 0.000 0.267 83 H C 2.215 177.743 175.328 0.333 0.000 0.966 83 H CA 1.009 57.209 56.048 0.252 0.000 1.165 83 H CB 0.422 30.335 29.762 0.252 0.000 1.433 83 H HN 0.422 nan 8.280 nan 0.000 0.544 84 T N -3.761 111.042 114.554 0.415 0.000 3.009 84 T HA 0.092 4.442 4.350 -0.000 0.000 0.267 84 T C 0.728 175.483 174.700 0.091 0.000 0.942 84 T CA -0.301 61.983 62.100 0.306 0.000 0.883 84 T CB 0.259 69.247 68.868 0.201 0.000 1.192 84 T HN 0.040 nan 8.240 nan 0.000 0.524 85 S N 1.433 117.174 115.700 0.069 0.000 2.466 85 S HA 0.476 4.945 4.470 -0.000 0.000 0.313 85 S C 1.021 175.467 174.600 -0.258 0.000 1.078 85 S CA -0.581 57.528 58.200 -0.152 0.000 1.115 85 S CB 0.427 63.523 63.200 -0.173 0.000 1.006 85 S HN 0.251 nan 8.310 nan 0.000 0.487 86 V N 5.143 124.790 119.914 -0.444 0.000 2.788 86 V HA 0.061 4.181 4.120 -0.000 0.000 0.251 86 V C 2.470 178.423 176.094 -0.235 0.000 1.068 86 V CA 1.846 63.855 62.300 -0.486 0.000 1.090 86 V CB -0.799 30.688 31.823 -0.559 0.000 0.710 86 V HN 0.843 nan 8.190 nan 0.000 0.467 87 G N 0.138 108.815 108.800 -0.205 0.000 2.408 87 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.217 87 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.217 87 G C 1.551 176.379 174.900 -0.120 0.000 1.150 87 G CA 0.662 45.677 45.100 -0.141 0.000 0.776 87 G HN 0.480 nan 8.290 nan 0.000 0.542 88 I N 0.369 120.855 120.570 -0.140 0.000 2.286 88 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 88 I C 2.814 178.851 176.117 -0.134 0.000 1.115 88 I CA 1.196 62.421 61.300 -0.124 0.000 1.392 88 I CB -0.205 37.735 38.000 -0.100 0.000 1.065 88 I HN 0.146 nan 8.210 nan 0.000 0.418 89 R N 1.211 121.648 120.500 -0.105 0.000 2.083 89 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 89 R C 1.657 177.929 176.300 -0.046 0.000 1.137 89 R CA 2.297 58.358 56.100 -0.065 0.000 0.951 89 R CB -0.295 30.016 30.300 0.018 0.000 0.851 89 R HN 0.271 nan 8.270 nan 0.000 0.434 90 D N 0.304 120.679 120.400 -0.041 0.000 2.219 90 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 90 D C 1.678 177.980 176.300 0.003 0.000 0.970 90 D CA 1.219 55.210 54.000 -0.015 0.000 0.851 90 D CB -0.096 40.690 40.800 -0.022 0.000 0.943 90 D HN 0.431 nan 8.370 nan 0.000 0.488 91 A N 0.475 123.296 122.820 0.002 0.000 1.898 91 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 91 A C 2.298 179.887 177.584 0.009 0.000 1.181 91 A CA 0.774 52.851 52.037 0.066 0.000 0.620 91 A CB -0.678 18.345 19.000 0.038 0.000 0.819 91 A HN 0.186 nan 8.150 nan 0.000 0.442 92 L N -0.574 120.602 121.223 -0.079 0.000 2.027 92 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 92 L C 2.576 179.460 176.870 0.023 0.000 1.074 92 L CA 1.047 55.830 54.840 -0.096 0.000 0.745 92 L CB -0.487 41.346 42.059 -0.376 0.000 0.898 92 L HN 0.369 nan 8.230 nan 0.000 0.433 93 L N -0.696 120.551 121.223 0.040 0.000 2.046 93 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 93 L C 2.675 179.560 176.870 0.025 0.000 1.077 93 L CA 1.379 56.254 54.840 0.058 0.000 0.747 93 L CB -1.243 40.851 42.059 0.058 0.000 0.896 93 L HN 0.339 nan 8.230 nan 0.000 0.432 94 G N -0.311 108.492 108.800 0.004 0.000 2.442 94 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.219 94 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.219 94 G C 1.572 176.447 174.900 -0.041 0.000 1.141 94 G CA 1.420 46.504 45.100 -0.027 0.000 0.763 94 G HN 0.476 nan 8.290 nan 0.000 0.554 95 T N -2.932 111.609 114.554 -0.023 0.000 3.060 95 T HA 0.500 4.850 4.350 -0.000 0.000 0.249 95 T C 1.452 176.153 174.700 0.002 0.000 1.079 95 T CA 0.970 63.058 62.100 -0.021 0.000 1.013 95 T CB 0.151 69.018 68.868 -0.002 0.000 0.975 95 T HN 1.393 nan 8.240 nan 0.000 0.518 96 A N 0.899 123.729 122.820 0.016 0.000 2.791 96 A HA -0.114 4.206 4.320 -0.000 0.000 0.292 96 A C 0.180 177.780 177.584 0.027 0.000 1.487 96 A CA 0.544 52.598 52.037 0.030 0.000 0.760 96 A CB -2.730 16.285 19.000 0.024 0.000 1.031 96 A HN 0.739 nan 8.150 nan 0.000 0.503 97 I N 1.340 121.926 120.570 0.026 0.000 2.321 97 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 97 I C -1.691 174.396 176.117 -0.050 0.000 0.998 97 I CA -2.365 58.929 61.300 -0.010 0.000 1.227 97 I CB 1.373 39.367 38.000 -0.010 0.000 1.368 97 I HN 0.166 nan 8.210 nan 0.000 0.466 98 P HA 0.197 nan 4.420 nan 0.000 0.272 98 P C -1.049 175.734 177.300 -0.862 0.000 1.223 98 P CA 0.143 62.938 63.100 -0.509 0.000 0.784 98 P CB 0.491 31.792 31.700 -0.665 0.000 0.923 99 F N -0.647 118.843 119.950 -0.767 0.000 2.668 99 F HA 0.690 5.217 4.527 -0.000 0.000 0.309 99 F C -1.469 174.199 175.800 -0.221 0.000 1.117 99 F CA -1.438 56.226 58.000 -0.560 0.000 0.951 99 F CB 0.958 39.802 39.000 -0.260 0.000 1.323 99 F HN 0.042 nan 8.300 nan 0.000 0.451 100 I N 1.871 122.531 120.570 0.150 0.000 2.433 100 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 100 I C -0.602 175.614 176.117 0.164 0.000 1.001 100 I CA -0.675 60.680 61.300 0.093 0.000 1.119 100 I CB 1.929 40.018 38.000 0.149 0.000 1.289 100 I HN 0.780 nan 8.210 nan 0.000 0.438 101 E N 6.246 126.506 120.200 0.100 0.000 2.259 101 E HA 0.427 4.777 4.350 -0.000 0.000 0.281 101 E C -1.543 174.968 176.600 -0.148 0.000 1.027 101 E CA -0.468 55.951 56.400 0.031 0.000 0.838 101 E CB 1.423 31.170 29.700 0.078 0.000 1.066 101 E HN 0.329 nan 8.360 nan 0.000 0.401 102 V N 5.449 125.193 119.914 -0.283 0.000 2.495 102 V HA 0.285 4.404 4.120 -0.000 0.000 0.298 102 V C -0.619 175.130 176.094 -0.575 0.000 1.031 102 V CA -0.791 61.271 62.300 -0.398 0.000 0.871 102 V CB 1.692 33.202 31.823 -0.522 0.000 0.988 102 V HN 0.690 nan 8.190 nan 0.000 0.432 103 H N 4.883 123.876 119.070 -0.128 0.000 2.589 103 H HA 0.459 5.015 4.556 -0.000 0.000 0.335 103 H C 0.941 176.215 175.328 -0.089 0.000 1.019 103 H CA -0.531 55.464 56.048 -0.087 0.000 1.213 103 H CB 2.054 31.793 29.762 -0.037 0.000 1.472 103 H HN 0.520 nan 8.280 nan 0.000 0.508 104 I N 1.355 121.946 120.570 0.036 0.000 2.145 104 I HA -0.245 3.925 4.170 -0.000 0.000 0.244 104 I C 1.320 177.486 176.117 0.082 0.000 1.075 104 I CA 1.499 62.838 61.300 0.065 0.000 1.332 104 I CB -0.240 37.837 38.000 0.128 0.000 1.033 104 I HN 0.473 nan 8.210 nan 0.000 0.410 105 T N -1.936 112.670 114.554 0.087 0.000 2.952 105 T HA 0.205 4.555 4.350 -0.000 0.000 0.286 105 T C -0.112 174.606 174.700 0.031 0.000 1.024 105 T CA -0.794 61.340 62.100 0.055 0.000 1.029 105 T CB 1.759 70.651 68.868 0.040 0.000 1.094 105 T HN 0.174 nan 8.240 nan 0.000 0.515 106 N N 1.069 119.775 118.700 0.011 0.000 2.448 106 N HA 0.127 4.866 4.740 -0.000 0.000 0.250 106 N C 1.117 176.566 175.510 -0.101 0.000 1.136 106 N CA -0.402 52.639 53.050 -0.015 0.000 0.953 106 N CB 0.592 39.093 38.487 0.023 0.000 1.251 106 N HN 0.478 nan 8.380 nan 0.000 0.502 107 V N 4.535 124.307 119.914 -0.236 0.000 2.568 107 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 107 V C 1.641 177.519 176.094 -0.360 0.000 1.072 107 V CA 1.590 63.678 62.300 -0.352 0.000 1.084 107 V CB -0.782 30.683 31.823 -0.597 0.000 0.676 107 V HN 0.792 nan 8.190 nan 0.000 0.469 108 H N -0.733 118.260 119.070 -0.128 0.000 2.543 108 H HA -0.094 4.461 4.556 -0.000 0.000 0.286 108 H C 2.089 177.325 175.328 -0.154 0.000 1.037 108 H CA 1.273 57.149 56.048 -0.286 0.000 1.250 108 H CB 0.047 29.630 29.762 -0.298 0.000 1.373 108 H HN 0.553 nan 8.280 nan 0.000 0.580 109 Q N -0.177 119.619 119.800 -0.007 0.000 2.360 109 Q HA 0.117 4.457 4.340 -0.000 0.000 0.202 109 Q C 0.742 176.748 176.000 0.010 0.000 0.915 109 Q CA 0.005 55.813 55.803 0.009 0.000 0.943 109 Q CB 0.740 29.472 28.738 -0.009 0.000 1.064 109 Q HN 0.305 nan 8.270 nan 0.000 0.511 110 R N -0.411 120.094 120.500 0.008 0.000 3.107 110 R HA 0.281 4.621 4.340 -0.000 0.000 0.220 110 R C -0.569 175.604 176.300 -0.210 0.000 1.602 110 R CA -0.844 55.193 56.100 -0.105 0.000 1.005 110 R CB 0.596 30.795 30.300 -0.168 0.000 2.057 110 R HN -0.028 nan 8.270 nan 0.000 0.531 111 E N 1.694 121.633 120.200 -0.436 0.000 2.442 111 E HA -0.024 4.326 4.350 -0.000 0.000 0.262 111 E C -1.847 174.243 176.600 -0.849 0.000 1.004 111 E CA -0.780 55.269 56.400 -0.585 0.000 0.928 111 E CB 0.287 29.514 29.700 -0.788 0.000 0.937 111 E HN 0.226 nan 8.360 nan 0.000 0.446 112 P HA -0.219 nan 4.420 nan 0.000 0.217 112 P C 0.848 177.730 177.300 -0.698 0.000 1.148 112 P CA 1.183 63.776 63.100 -0.845 0.000 0.834 112 P CB -0.048 31.464 31.700 -0.314 0.000 0.783 113 F N -0.787 118.928 119.950 -0.392 0.000 2.365 113 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 113 F C 1.653 177.185 175.800 -0.448 0.000 1.090 113 F CA 0.787 58.601 58.000 -0.310 0.000 1.408 113 F CB -1.299 37.587 39.000 -0.190 0.000 1.060 113 F HN -0.221 nan 8.300 nan 0.000 0.534 114 R N -0.016 119.899 120.500 -0.976 0.000 2.313 114 R HA 0.037 4.376 4.340 -0.000 0.000 0.199 114 R C 1.349 177.361 176.300 -0.479 0.000 0.958 114 R CA 0.732 56.227 56.100 -1.009 0.000 1.047 114 R CB -0.770 29.015 30.300 -0.859 0.000 0.955 114 R HN 0.580 nan 8.270 nan 0.000 0.481 115 H N -0.292 118.578 119.070 -0.333 0.000 2.502 115 H HA 0.038 4.594 4.556 -0.000 0.000 0.283 115 H C 0.332 175.637 175.328 -0.040 0.000 1.015 115 H CA -0.112 55.853 56.048 -0.138 0.000 1.298 115 H CB 0.376 30.127 29.762 -0.019 0.000 1.411 115 H HN -0.051 nan 8.280 nan 0.000 0.556 116 Q N 1.311 121.135 119.800 0.040 0.000 2.327 116 Q HA 0.235 4.575 4.340 -0.000 0.000 0.254 116 Q C -0.151 175.911 176.000 0.104 0.000 0.952 116 Q CA -0.164 55.650 55.803 0.019 0.000 0.884 116 Q CB 1.746 30.450 28.738 -0.056 0.000 1.224 116 Q HN 0.192 nan 8.270 nan 0.000 0.422 117 S N 1.418 117.157 115.700 0.065 0.000 2.548 117 S HA 0.440 4.909 4.470 -0.000 0.000 0.276 117 S C -0.728 173.886 174.600 0.024 0.000 1.129 117 S CA -0.583 57.715 58.200 0.164 0.000 0.931 117 S CB 0.515 63.860 63.200 0.241 0.000 1.068 117 S HN 0.520 nan 8.310 nan 0.000 0.480 118 Y N 3.492 123.889 120.300 0.162 0.000 2.490 118 Y HA 0.348 4.898 4.550 -0.000 0.000 0.281 118 Y C 1.313 177.290 175.900 0.128 0.000 1.174 118 Y CA 0.271 58.443 58.100 0.120 0.000 1.295 118 Y CB 0.032 38.542 38.460 0.083 0.000 1.062 118 Y HN 0.560 nan 8.280 nan 0.000 0.522 119 L N -2.581 118.810 121.223 0.280 0.000 2.467 119 L HA 0.001 4.341 4.340 -0.000 0.000 0.213 119 L C 2.202 179.265 176.870 0.322 0.000 1.053 119 L CA 0.315 55.348 54.840 0.322 0.000 0.847 119 L CB -0.438 41.790 42.059 0.281 0.000 1.075 119 L HN -0.085 nan 8.230 nan 0.000 0.479 120 S N 0.997 116.829 115.700 0.221 0.000 2.380 120 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 120 S C 1.535 176.190 174.600 0.091 0.000 1.043 120 S CA 2.022 60.309 58.200 0.145 0.000 1.038 120 S CB -0.473 62.809 63.200 0.137 0.000 0.872 120 S HN 0.634 nan 8.310 nan 0.000 0.456 121 D N 0.060 120.522 120.400 0.104 0.000 2.347 121 D HA -0.045 4.595 4.640 -0.000 0.000 0.213 121 D C 1.089 177.423 176.300 0.055 0.000 0.985 121 D CA 0.540 54.580 54.000 0.066 0.000 0.879 121 D CB -0.030 40.810 40.800 0.067 0.000 0.919 121 D HN 0.243 nan 8.370 nan 0.000 0.526 122 K N 0.465 120.925 120.400 0.100 0.000 2.358 122 K HA 0.325 4.645 4.320 -0.000 0.000 0.197 122 K C 0.713 177.175 176.600 -0.230 0.000 1.025 122 K CA -0.209 56.111 56.287 0.054 0.000 1.104 122 K CB 1.239 33.867 32.500 0.213 0.000 0.855 122 K HN 0.147 nan 8.250 nan 0.000 0.531 123 A N 0.705 123.337 122.820 -0.313 0.000 2.313 123 A HA 0.248 4.568 4.320 -0.000 0.000 0.261 123 A C 1.609 178.873 177.584 -0.533 0.000 1.090 123 A CA -0.381 51.161 52.037 -0.824 0.000 0.807 123 A CB 0.568 19.328 19.000 -0.400 0.000 1.055 123 A HN -0.079 nan 8.150 nan 0.000 0.492 124 V N 0.368 119.951 119.914 -0.551 0.000 2.323 124 V HA 0.179 4.299 4.120 -0.000 0.000 0.244 124 V C 1.284 177.259 176.094 -0.197 0.000 1.041 124 V CA 2.166 64.322 62.300 -0.240 0.000 1.025 124 V CB -1.040 30.739 31.823 -0.075 0.000 0.656 124 V HN 1.106 nan 8.190 nan 0.000 0.451 125 A N -1.008 121.673 122.820 -0.232 0.000 2.566 125 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 125 A C -1.377 176.131 177.584 -0.126 0.000 1.112 125 A CA -0.406 51.517 52.037 -0.191 0.000 0.707 125 A CB 2.091 20.926 19.000 -0.274 0.000 1.302 125 A HN 0.030 nan 8.150 nan 0.000 0.409 126 V N 1.566 121.437 119.914 -0.071 0.000 2.376 126 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 126 V C -0.610 175.477 176.094 -0.013 0.000 1.015 126 V CA -0.050 62.242 62.300 -0.013 0.000 0.834 126 V CB 0.892 32.749 31.823 0.057 0.000 1.001 126 V HN 0.653 nan 8.190 nan 0.000 0.428 127 I N 5.452 125.996 120.570 -0.042 0.000 2.321 127 I HA 0.607 4.776 4.170 -0.000 0.000 0.291 127 I C -0.026 176.094 176.117 0.005 0.000 0.998 127 I CA -0.253 61.025 61.300 -0.036 0.000 1.227 127 I CB 1.233 39.178 38.000 -0.091 0.000 1.368 127 I HN 0.844 nan 8.210 nan 0.000 0.466 128 C N 2.923 122.263 119.300 0.067 0.000 2.782 128 C HA 0.866 5.326 4.460 -0.000 0.000 0.328 128 C C 0.662 175.704 174.990 0.088 0.000 1.145 128 C CA 0.069 59.152 59.018 0.107 0.000 1.358 128 C CB 0.904 28.782 27.740 0.229 0.000 1.841 128 C HN 1.165 nan 8.230 nan 0.000 0.477 129 G N 1.980 110.825 108.800 0.074 0.000 2.144 129 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 129 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 129 G C -0.122 174.819 174.900 0.069 0.000 0.988 129 G CA 0.325 45.463 45.100 0.064 0.000 0.659 129 G HN 1.324 nan 8.290 nan 0.000 0.522 130 L N 0.924 122.190 121.223 0.072 0.000 2.628 130 L HA 0.574 4.914 4.340 -0.000 0.000 0.229 130 L C 1.730 178.687 176.870 0.145 0.000 1.137 130 L CA 1.806 56.712 54.840 0.111 0.000 0.909 130 L CB -0.196 41.933 42.059 0.117 0.000 1.137 130 L HN 1.565 nan 8.230 nan 0.000 0.470 131 G N -1.162 107.706 108.800 0.113 0.000 2.593 131 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 131 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 131 G C 0.724 175.730 174.900 0.177 0.000 1.312 131 G CA -0.354 44.829 45.100 0.137 0.000 0.896 131 G HN -0.150 nan 8.290 nan 0.000 0.574 132 V N 0.093 120.142 119.914 0.224 0.000 2.515 132 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 132 V C 2.276 178.572 176.094 0.337 0.000 1.058 132 V CA 2.853 65.347 62.300 0.322 0.000 1.064 132 V CB -0.924 31.034 31.823 0.225 0.000 0.675 132 V HN 0.656 nan 8.190 nan 0.000 0.461 133 Y N 2.003 122.383 120.300 0.134 0.000 2.283 133 Y HA -0.256 4.294 4.550 -0.000 0.000 0.285 133 Y C 2.189 178.141 175.900 0.087 0.000 1.176 133 Y CA 1.344 59.505 58.100 0.101 0.000 1.229 133 Y CB -0.827 37.672 38.460 0.064 0.000 0.975 133 Y HN 0.232 nan 8.280 nan 0.000 0.537 134 G N -0.735 108.080 108.800 0.025 0.000 2.513 134 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.219 134 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.219 134 G C 1.394 176.171 174.900 -0.204 0.000 1.160 134 G CA 1.441 46.456 45.100 -0.141 0.000 0.767 134 G HN 0.543 nan 8.290 nan 0.000 0.571 135 Y N 1.171 121.429 120.300 -0.071 0.000 2.165 135 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 135 Y C 3.367 179.195 175.900 -0.120 0.000 1.155 135 Y CA 1.661 59.724 58.100 -0.063 0.000 1.164 135 Y CB -0.976 37.472 38.460 -0.020 0.000 0.978 135 Y HN 0.135 nan 8.280 nan 0.000 0.513 136 T N -0.015 114.521 114.554 -0.029 0.000 2.652 136 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 136 T C 2.252 176.802 174.700 -0.250 0.000 1.039 136 T CA 1.527 63.541 62.100 -0.143 0.000 1.153 136 T CB -0.781 67.981 68.868 -0.176 0.000 0.863 136 T HN 0.473 nan 8.240 nan 0.000 0.428 137 A N 1.383 123.902 122.820 -0.502 0.000 1.940 137 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 137 A C 2.600 180.108 177.584 -0.127 0.000 1.176 137 A CA 1.905 53.737 52.037 -0.342 0.000 0.631 137 A CB -1.013 17.750 19.000 -0.395 0.000 0.814 137 A HN 0.531 nan 8.150 nan 0.000 0.446 138 A N -0.340 122.417 122.820 -0.106 0.000 1.968 138 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 138 A C 2.053 179.639 177.584 0.003 0.000 1.169 138 A CA 1.278 53.299 52.037 -0.027 0.000 0.638 138 A CB -0.433 18.558 19.000 -0.016 0.000 0.812 138 A HN 0.485 nan 8.150 nan 0.000 0.446 139 I N -0.681 119.886 120.570 -0.005 0.000 2.439 139 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 139 I C 2.363 178.450 176.117 -0.050 0.000 1.139 139 I CA 0.890 62.181 61.300 -0.015 0.000 1.438 139 I CB -0.389 37.622 38.000 0.018 0.000 1.085 139 I HN 0.284 nan 8.210 nan 0.000 0.427 140 E N 0.594 120.775 120.200 -0.032 0.000 2.047 140 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 140 E C 2.008 178.586 176.600 -0.036 0.000 0.987 140 E CA 1.369 57.753 56.400 -0.026 0.000 0.799 140 E CB -0.468 29.230 29.700 -0.003 0.000 0.752 140 E HN 0.491 nan 8.360 nan 0.000 0.449 141 Y N 1.147 121.366 120.300 -0.134 0.000 2.165 141 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 141 Y C 2.184 177.907 175.900 -0.295 0.000 1.155 141 Y CA 1.866 59.876 58.100 -0.149 0.000 1.164 141 Y CB -0.319 38.071 38.460 -0.117 0.000 0.978 141 Y HN 0.040 nan 8.280 nan 0.000 0.513 142 A N 0.253 122.843 122.820 -0.382 0.000 1.858 142 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 142 A C 2.144 179.461 177.584 -0.445 0.000 1.190 142 A CA 1.930 53.447 52.037 -0.866 0.000 0.617 142 A CB -1.215 17.356 19.000 -0.716 0.000 0.827 142 A HN 0.524 nan 8.150 nan 0.000 0.443 143 L N -0.715 120.365 121.223 -0.238 0.000 2.456 143 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 143 L C 1.197 177.992 176.870 -0.126 0.000 1.148 143 L CA 0.859 55.621 54.840 -0.129 0.000 0.825 143 L CB -0.467 41.547 42.059 -0.075 0.000 0.937 143 L HN 0.379 nan 8.230 nan 0.000 0.450 144 N N -1.963 116.620 118.700 -0.194 0.000 2.236 144 N HA 0.017 4.756 4.740 -0.000 0.000 0.196 144 N C -0.147 175.239 175.510 -0.206 0.000 1.114 144 N CA -0.198 52.739 53.050 -0.188 0.000 0.859 144 N CB 0.298 38.671 38.487 -0.191 0.000 0.982 144 N HN 0.166 nan 8.380 nan 0.000 0.493 145 Y N 1.859 121.946 120.300 -0.354 0.000 2.307 145 Y HA 0.194 4.743 4.550 -0.000 0.000 0.324 145 Y C 0.513 176.356 175.900 -0.097 0.000 1.238 145 Y CA -0.442 57.495 58.100 -0.272 0.000 1.280 145 Y CB 0.602 38.901 38.460 -0.268 0.000 1.248 145 Y HN 0.017 nan 8.280 nan 0.000 0.508 146 Q N 0.000 119.432 119.800 -0.614 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.610 55.803 -0.322 0.000 1.022 146 Q CB 0.000 28.541 28.738 -0.328 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481