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 2isy_1_B DATA FIRST_RESID 2 DATA SEQUENCE NELVDTTEMY LRTIYDLEEE GVTPLRARIA ERLDQSGPTV SQTVSRMERD DATA SEQUENCE GLLRVAGDRH LELTEKGRAL AIAVMRKHRL AERLLVDVIG LPWEEVHAEA DATA SEQUENCE XRWEHVMSED VERRLVKVLN NPTTSPFGNP IPGLVELGVA SENLYFQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 3 E N 2.899 123.109 120.200 0.018 0.000 2.333 3 E HA -0.110 4.232 4.350 -0.013 0.000 0.198 3 E C 0.798 177.416 176.600 0.031 0.000 1.007 3 E CA 0.742 57.160 56.400 0.030 0.000 0.845 3 E CB 0.130 29.850 29.700 0.034 0.000 0.766 3 E HN 0.659 nan 8.360 nan 0.000 0.507 4 L N 0.625 121.852 121.223 0.007 0.000 2.554 4 L HA -0.043 4.289 4.340 -0.013 0.000 0.226 4 L C 1.557 178.343 176.870 -0.139 0.000 1.137 4 L CA 0.194 55.018 54.840 -0.028 0.000 0.863 4 L CB -0.145 41.905 42.059 -0.016 0.000 0.985 4 L HN -0.079 nan 8.230 nan 0.000 0.451 5 V N -1.809 118.057 119.914 -0.080 0.000 0.524 5 V HA -0.420 3.691 4.120 -0.013 0.000 0.092 5 V C 0.420 176.412 176.094 -0.170 0.000 2.204 5 V CA 2.277 64.524 62.300 -0.087 0.000 3.556 5 V CB -0.811 31.020 31.823 0.013 0.000 0.846 5 V HN 0.623 nan 8.190 nan 0.000 0.884 6 D N -1.061 119.097 120.400 -0.403 0.000 2.402 6 D HA 0.441 5.073 4.640 -0.013 0.000 0.252 6 D C 0.715 176.871 176.300 -0.240 0.000 1.294 6 D CA 0.519 54.349 54.000 -0.283 0.000 0.948 6 D CB 1.971 42.645 40.800 -0.211 0.000 1.202 6 D HN 0.259 nan 8.370 nan 0.000 0.561 7 T N 1.670 116.156 114.554 -0.114 0.000 2.674 7 T HA -0.106 4.236 4.350 -0.013 0.000 0.265 7 T C 1.718 176.426 174.700 0.012 0.000 1.039 7 T CA 1.679 63.759 62.100 -0.034 0.000 1.150 7 T CB 0.039 68.862 68.868 -0.075 0.000 0.864 7 T HN 0.429 nan 8.240 nan 0.000 0.427 8 T N 2.110 116.622 114.554 -0.070 0.000 2.665 8 T HA -0.139 4.203 4.350 -0.013 0.000 0.268 8 T C 1.908 176.652 174.700 0.073 0.000 1.035 8 T CA 1.401 63.478 62.100 -0.039 0.000 1.151 8 T CB -0.339 68.499 68.868 -0.050 0.000 0.862 8 T HN 0.531 nan 8.240 nan 0.000 0.438 9 E N 0.171 120.409 120.200 0.063 0.000 2.153 9 E HA -0.080 4.261 4.350 -0.013 0.000 0.194 9 E C 2.206 178.920 176.600 0.189 0.000 0.988 9 E CA 0.810 57.292 56.400 0.137 0.000 0.811 9 E CB -0.103 29.736 29.700 0.231 0.000 0.746 9 E HN 0.309 nan 8.360 nan 0.000 0.466 10 M N -0.445 119.253 119.600 0.164 0.000 2.175 10 M HA -0.110 4.362 4.480 -0.013 0.000 0.264 10 M C 1.805 178.214 176.300 0.182 0.000 1.063 10 M CA 1.409 56.818 55.300 0.182 0.000 1.119 10 M CB -0.767 31.906 32.600 0.122 0.000 1.377 10 M HN 0.138 nan 8.290 nan 0.000 0.415 11 Y N 0.669 120.986 120.300 0.028 0.000 2.114 11 Y HA -0.172 4.370 4.550 -0.014 0.000 0.284 11 Y C 2.383 178.311 175.900 0.047 0.000 1.143 11 Y CA 1.355 59.473 58.100 0.031 0.000 1.135 11 Y CB -1.083 37.388 38.460 0.017 0.000 0.980 11 Y HN 0.121 nan 8.280 nan 0.000 0.499 12 L N -0.609 120.741 121.223 0.211 0.000 2.013 12 L HA -0.301 4.031 4.340 -0.013 0.000 0.212 12 L C 2.649 179.598 176.870 0.131 0.000 1.073 12 L CA 1.705 56.631 54.840 0.143 0.000 0.753 12 L CB -0.538 41.584 42.059 0.105 0.000 0.890 12 L HN 0.127 nan 8.230 nan 0.000 0.432 13 R N -0.741 119.824 120.500 0.108 0.000 2.148 13 R HA -0.090 4.242 4.340 -0.013 0.000 0.223 13 R C 2.192 178.560 176.300 0.113 0.000 1.088 13 R CA 1.476 57.628 56.100 0.087 0.000 0.985 13 R CB -0.097 30.223 30.300 0.033 0.000 0.880 13 R HN 0.383 nan 8.270 nan 0.000 0.451 14 T N 1.044 115.638 114.554 0.068 0.000 2.770 14 T HA -0.058 4.284 4.350 -0.013 0.000 0.263 14 T C 1.842 176.567 174.700 0.041 0.000 1.039 14 T CA 1.042 63.154 62.100 0.019 0.000 1.142 14 T CB -0.078 68.743 68.868 -0.078 0.000 0.868 14 T HN 0.143 nan 8.240 nan 0.000 0.435 15 I N 0.049 120.656 120.570 0.062 0.000 2.208 15 I HA -0.211 3.951 4.170 -0.013 0.000 0.245 15 I C 2.258 178.434 176.117 0.099 0.000 1.097 15 I CA 1.535 62.878 61.300 0.072 0.000 1.363 15 I CB -0.381 37.673 38.000 0.089 0.000 1.051 15 I HN 0.212 nan 8.210 nan 0.000 0.413 16 Y N 1.909 122.221 120.300 0.019 0.000 2.181 16 Y HA -0.329 4.213 4.550 -0.012 0.000 0.288 16 Y C 2.207 178.113 175.900 0.011 0.000 1.146 16 Y CA 1.918 60.029 58.100 0.020 0.000 1.164 16 Y CB -0.239 38.236 38.460 0.024 0.000 0.982 16 Y HN 0.200 nan 8.280 nan 0.000 0.515 17 D N 0.215 120.714 120.400 0.164 0.000 2.104 17 D HA -0.221 4.411 4.640 -0.013 0.000 0.194 17 D C 2.270 178.556 176.300 -0.024 0.000 0.994 17 D CA 1.837 55.877 54.000 0.066 0.000 0.830 17 D CB -0.579 40.255 40.800 0.057 0.000 0.959 17 D HN 0.397 nan 8.370 nan 0.000 0.452 18 L N 0.680 121.892 121.223 -0.017 0.000 2.131 18 L HA -0.157 4.175 4.340 -0.013 0.000 0.210 18 L C 2.253 179.088 176.870 -0.058 0.000 1.092 18 L CA 1.128 55.949 54.840 -0.031 0.000 0.759 18 L CB -0.342 41.709 42.059 -0.013 0.000 0.903 18 L HN 0.060 nan 8.230 nan 0.000 0.435 19 E N -0.191 119.952 120.200 -0.096 0.000 2.152 19 E HA -0.191 4.150 4.350 -0.013 0.000 0.192 19 E C 2.011 178.501 176.600 -0.182 0.000 0.983 19 E CA 0.698 57.014 56.400 -0.139 0.000 0.818 19 E CB 0.025 29.616 29.700 -0.181 0.000 0.758 19 E HN 0.503 nan 8.360 nan 0.000 0.467 20 E N 0.798 120.860 120.200 -0.230 0.000 2.150 20 E HA -0.177 4.165 4.350 -0.013 0.000 0.193 20 E C 1.484 178.029 176.600 -0.092 0.000 0.985 20 E CA 0.833 57.129 56.400 -0.173 0.000 0.814 20 E CB 0.088 29.707 29.700 -0.135 0.000 0.752 20 E HN 0.300 nan 8.360 nan 0.000 0.466 21 E N -0.820 119.336 120.200 -0.075 0.000 2.478 21 E HA 0.044 4.386 4.350 -0.013 0.000 0.194 21 E C 0.919 177.488 176.600 -0.052 0.000 1.045 21 E CA 0.321 56.690 56.400 -0.053 0.000 0.868 21 E CB 0.532 30.205 29.700 -0.044 0.000 0.885 21 E HN 0.319 nan 8.360 nan 0.000 0.505 22 G N 1.723 110.487 108.800 -0.061 0.000 2.147 22 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.244 22 G HA3 -0.278 3.674 3.960 -0.013 0.000 0.244 22 G C 0.328 175.199 174.900 -0.048 0.000 1.005 22 G CA 0.410 45.477 45.100 -0.055 0.000 0.713 22 G HN 0.332 nan 8.290 nan 0.000 0.515 23 V N -2.566 117.321 119.914 -0.044 0.000 3.096 23 V HA 0.913 5.025 4.120 -0.013 0.000 0.319 23 V C 0.601 176.676 176.094 -0.031 0.000 1.082 23 V CA -0.046 62.232 62.300 -0.038 0.000 1.022 23 V CB 1.733 33.537 31.823 -0.031 0.000 1.103 23 V HN 0.399 nan 8.190 nan 0.000 0.455 24 T N 4.108 118.646 114.554 -0.027 0.000 2.761 24 T HA 0.405 4.747 4.350 -0.013 0.000 0.296 24 T C -2.585 172.137 174.700 0.037 0.000 0.934 24 T CA -0.522 61.575 62.100 -0.005 0.000 1.091 24 T CB 0.704 69.550 68.868 -0.036 0.000 0.896 24 T HN 0.768 nan 8.240 nan 0.000 0.515 25 P HA 0.309 nan 4.420 nan 0.000 0.273 25 P C -0.999 176.346 177.300 0.074 0.000 1.319 25 P CA -0.163 62.975 63.100 0.063 0.000 0.885 25 P CB 0.002 31.745 31.700 0.072 0.000 1.015 26 L N 2.921 124.171 121.223 0.044 0.000 2.362 26 L HA 0.480 4.812 4.340 -0.013 0.000 0.271 26 L C 1.760 178.644 176.870 0.023 0.000 1.002 26 L CA -0.934 53.933 54.840 0.044 0.000 0.818 26 L CB 1.617 43.701 42.059 0.042 0.000 1.298 26 L HN 0.113 nan 8.230 nan 0.000 0.420 27 R N 1.459 121.977 120.500 0.030 0.000 2.165 27 R HA -0.311 4.021 4.340 -0.013 0.000 0.254 27 R C 1.997 178.304 176.300 0.011 0.000 1.153 27 R CA 2.107 58.226 56.100 0.032 0.000 0.971 27 R CB -0.563 29.762 30.300 0.042 0.000 0.878 27 R HN 0.897 nan 8.270 nan 0.000 0.449 28 A N 0.948 123.774 122.820 0.009 0.000 1.902 28 A HA -0.211 4.101 4.320 -0.013 0.000 0.217 28 A C 2.532 180.106 177.584 -0.016 0.000 1.181 28 A CA 2.167 54.205 52.037 0.000 0.000 0.623 28 A CB -0.863 18.140 19.000 0.004 0.000 0.818 28 A HN 0.481 nan 8.150 nan 0.000 0.443 29 R N -0.071 120.418 120.500 -0.019 0.000 2.115 29 R HA 0.081 4.413 4.340 -0.013 0.000 0.230 29 R C 1.981 178.244 176.300 -0.063 0.000 1.111 29 R CA 1.561 57.642 56.100 -0.032 0.000 0.976 29 R CB -1.317 28.970 30.300 -0.022 0.000 0.870 29 R HN 0.669 nan 8.270 nan 0.000 0.445 30 I N 0.600 121.114 120.570 -0.093 0.000 2.202 30 I HA -0.162 4.000 4.170 -0.013 0.000 0.242 30 I C 3.121 179.135 176.117 -0.171 0.000 1.091 30 I CA 1.217 62.402 61.300 -0.192 0.000 1.368 30 I CB -0.443 37.368 38.000 -0.315 0.000 1.058 30 I HN 0.423 nan 8.210 nan 0.000 0.410 31 A N 0.860 123.620 122.820 -0.100 0.000 1.927 31 A HA -0.340 3.972 4.320 -0.013 0.000 0.220 31 A C 2.385 179.943 177.584 -0.043 0.000 1.185 31 A CA 2.770 54.776 52.037 -0.051 0.000 0.639 31 A CB -1.204 17.789 19.000 -0.013 0.000 0.820 31 A HN 0.506 nan 8.150 nan 0.000 0.451 32 E N -0.324 119.850 120.200 -0.043 0.000 2.072 32 E HA -0.134 4.208 4.350 -0.013 0.000 0.190 32 E C 2.135 178.713 176.600 -0.037 0.000 0.982 32 E CA 1.280 57.660 56.400 -0.032 0.000 0.803 32 E CB -0.500 29.183 29.700 -0.028 0.000 0.755 32 E HN 0.762 nan 8.360 nan 0.000 0.453 33 R N -0.827 119.641 120.500 -0.054 0.000 2.127 33 R HA 0.263 4.595 4.340 -0.013 0.000 0.217 33 R C 2.190 178.464 176.300 -0.043 0.000 1.074 33 R CA 0.835 56.907 56.100 -0.047 0.000 0.991 33 R CB 0.038 30.306 30.300 -0.052 0.000 0.895 33 R HN 0.326 nan 8.270 nan 0.000 0.450 34 L N 0.820 122.000 121.223 -0.072 0.000 2.607 34 L HA 0.090 4.422 4.340 -0.013 0.000 0.228 34 L C -0.494 176.367 176.870 -0.016 0.000 1.123 34 L CA -0.053 54.755 54.840 -0.053 0.000 0.890 34 L CB 0.031 42.017 42.059 -0.123 0.000 1.103 34 L HN 0.196 nan 8.230 nan 0.000 0.468 35 D N 1.799 122.189 120.400 -0.016 0.000 2.803 35 D HA -0.228 4.404 4.640 -0.013 0.000 0.233 35 D C 0.254 176.561 176.300 0.013 0.000 1.182 35 D CA 0.892 54.892 54.000 0.000 0.000 0.726 35 D CB -0.383 40.422 40.800 0.008 0.000 0.987 35 D HN 0.395 nan 8.370 nan 0.000 0.412 36 Q N -0.444 119.363 119.800 0.012 0.000 2.351 36 Q HA 0.445 4.777 4.340 -0.013 0.000 0.273 36 Q C -0.531 175.491 176.000 0.036 0.000 1.077 36 Q CA -0.566 55.261 55.803 0.040 0.000 0.843 36 Q CB 1.513 30.294 28.738 0.072 0.000 1.367 36 Q HN 0.064 nan 8.270 nan 0.000 0.449 37 S N 0.800 116.527 115.700 0.044 0.000 2.552 37 S HA 0.064 4.526 4.470 -0.013 0.000 0.289 37 S C 1.209 175.833 174.600 0.040 0.000 1.304 37 S CA 0.124 58.345 58.200 0.035 0.000 1.063 37 S CB 0.748 63.968 63.200 0.034 0.000 0.848 37 S HN 0.897 nan 8.310 nan 0.000 0.499 38 G N 4.246 113.063 108.800 0.028 0.000 2.556 38 G HA2 -0.213 3.739 3.960 -0.013 0.000 0.220 38 G HA3 -0.213 3.739 3.960 -0.013 0.000 0.220 38 G C -1.077 173.846 174.900 0.038 0.000 1.156 38 G CA 0.944 46.062 45.100 0.029 0.000 0.766 38 G HN 0.581 nan 8.290 nan 0.000 0.583 39 P HA -0.014 nan 4.420 nan 0.000 0.217 39 P C 2.054 179.379 177.300 0.042 0.000 1.150 39 P CA 1.680 64.798 63.100 0.031 0.000 0.832 39 P CB -0.199 31.515 31.700 0.022 0.000 0.787 40 T N -0.290 114.295 114.554 0.053 0.000 2.737 40 T HA -0.121 4.221 4.350 -0.013 0.000 0.265 40 T C 1.824 176.596 174.700 0.121 0.000 1.038 40 T CA 1.796 63.937 62.100 0.068 0.000 1.144 40 T CB -1.167 67.747 68.868 0.076 0.000 0.866 40 T HN 0.000 nan 8.240 nan 0.000 0.434 41 V N 0.496 120.510 119.914 0.167 0.000 2.233 41 V HA -0.163 3.949 4.120 -0.013 0.000 0.247 41 V C 2.497 178.704 176.094 0.189 0.000 1.050 41 V CA 2.293 64.754 62.300 0.270 0.000 1.010 41 V CB -1.552 30.358 31.823 0.146 0.000 0.637 41 V HN 0.433 nan 8.190 nan 0.000 0.444 42 S N -0.321 115.441 115.700 0.103 0.000 2.407 42 S HA -0.370 4.092 4.470 -0.013 0.000 0.235 42 S C 2.164 176.791 174.600 0.046 0.000 1.036 42 S CA 2.418 60.657 58.200 0.066 0.000 1.013 42 S CB -0.499 62.727 63.200 0.043 0.000 0.820 42 S HN 0.860 nan 8.310 nan 0.000 0.476 43 Q N -0.480 119.342 119.800 0.036 0.000 2.062 43 Q HA -0.086 4.246 4.340 -0.013 0.000 0.196 43 Q C 1.993 177.976 176.000 -0.028 0.000 0.967 43 Q CA 1.794 57.599 55.803 0.003 0.000 0.832 43 Q CB -0.448 28.288 28.738 -0.005 0.000 0.899 43 Q HN 0.570 nan 8.270 nan 0.000 0.442 44 T N 0.809 115.327 114.554 -0.061 0.000 2.720 44 T HA -0.130 4.212 4.350 -0.013 0.000 0.268 44 T C 1.955 176.580 174.700 -0.125 0.000 1.037 44 T CA 1.460 63.437 62.100 -0.206 0.000 1.144 44 T CB -0.396 68.108 68.868 -0.606 0.000 0.864 44 T HN 0.107 nan 8.240 nan 0.000 0.444 45 V N 1.745 121.671 119.914 0.019 0.000 2.287 45 V HA -0.219 3.892 4.120 -0.013 0.000 0.248 45 V C 2.760 178.863 176.094 0.016 0.000 1.053 45 V CA 2.079 64.419 62.300 0.067 0.000 1.027 45 V CB -0.939 30.952 31.823 0.113 0.000 0.646 45 V HN 0.469 nan 8.190 nan 0.000 0.447 46 S N -0.294 115.410 115.700 0.007 0.000 2.370 46 S HA -0.269 4.193 4.470 -0.013 0.000 0.226 46 S C 2.401 176.990 174.600 -0.019 0.000 1.033 46 S CA 2.094 60.291 58.200 -0.005 0.000 1.011 46 S CB -0.567 62.630 63.200 -0.004 0.000 0.852 46 S HN 0.746 nan 8.310 nan 0.000 0.457 47 R N 1.052 121.530 120.500 -0.037 0.000 2.075 47 R HA 0.178 4.510 4.340 -0.013 0.000 0.232 47 R C 2.105 178.378 176.300 -0.045 0.000 1.126 47 R CA 1.725 57.797 56.100 -0.047 0.000 0.963 47 R CB -1.270 28.987 30.300 -0.072 0.000 0.858 47 R HN 0.533 nan 8.270 nan 0.000 0.435 48 M N -0.038 119.532 119.600 -0.049 0.000 2.254 48 M HA -0.046 4.426 4.480 -0.013 0.000 0.265 48 M C 2.395 178.688 176.300 -0.012 0.000 1.066 48 M CA 1.899 57.179 55.300 -0.032 0.000 1.123 48 M CB -0.064 32.523 32.600 -0.022 0.000 1.388 48 M HN 0.621 nan 8.290 nan 0.000 0.425 49 E N 0.800 120.995 120.200 -0.009 0.000 2.051 49 E HA -0.207 4.135 4.350 -0.013 0.000 0.192 49 E C 2.115 178.710 176.600 -0.009 0.000 0.991 49 E CA 1.148 57.544 56.400 -0.007 0.000 0.799 49 E CB 0.047 29.743 29.700 -0.007 0.000 0.748 49 E HN 0.336 nan 8.360 nan 0.000 0.449 50 R N 0.077 120.569 120.500 -0.013 0.000 2.200 50 R HA -0.119 4.213 4.340 -0.013 0.000 0.234 50 R C 0.488 176.780 176.300 -0.012 0.000 1.127 50 R CA 1.422 57.514 56.100 -0.013 0.000 0.989 50 R CB 0.046 30.337 30.300 -0.016 0.000 0.869 50 R HN 0.263 nan 8.270 nan 0.000 0.459 51 D N -1.421 118.971 120.400 -0.013 0.000 2.368 51 D HA 0.137 4.769 4.640 -0.013 0.000 0.218 51 D C 0.763 177.060 176.300 -0.006 0.000 1.112 51 D CA 0.481 54.474 54.000 -0.011 0.000 0.834 51 D CB 0.862 41.651 40.800 -0.017 0.000 0.953 51 D HN 0.311 nan 8.370 nan 0.000 0.505 52 G N 0.984 109.782 108.800 -0.003 0.000 2.147 52 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.244 52 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.244 52 G C 0.834 175.738 174.900 0.006 0.000 1.005 52 G CA 0.260 45.361 45.100 0.001 0.000 0.713 52 G HN 0.416 nan 8.290 nan 0.000 0.515 53 L N -1.442 119.785 121.223 0.007 0.000 2.425 53 L HA 0.452 4.784 4.340 -0.013 0.000 0.215 53 L C 1.122 178.005 176.870 0.023 0.000 1.065 53 L CA 0.905 55.755 54.840 0.017 0.000 0.842 53 L CB 0.057 42.126 42.059 0.018 0.000 1.033 53 L HN 0.430 nan 8.230 nan 0.000 0.474 54 L N -3.976 117.255 121.223 0.014 0.000 2.409 54 L HA 0.865 5.196 4.340 -0.013 0.000 0.255 54 L C -0.455 176.409 176.870 -0.010 0.000 1.027 54 L CA -0.772 54.073 54.840 0.008 0.000 0.834 54 L CB 1.393 43.465 42.059 0.021 0.000 1.426 54 L HN -0.204 nan 8.230 nan 0.000 0.411 55 R N 0.519 121.000 120.500 -0.031 0.000 2.534 55 R HA 0.851 5.183 4.340 -0.013 0.000 0.301 55 R C -1.091 175.159 176.300 -0.084 0.000 0.961 55 R CA -0.404 55.668 56.100 -0.046 0.000 0.871 55 R CB 1.397 31.671 30.300 -0.044 0.000 1.170 55 R HN 0.678 nan 8.270 nan 0.000 0.446 56 V N 2.849 122.723 119.914 -0.067 0.000 2.389 56 V HA 0.528 4.640 4.120 -0.013 0.000 0.264 56 V C 1.073 177.112 176.094 -0.091 0.000 1.049 56 V CA -0.428 61.822 62.300 -0.083 0.000 0.932 56 V CB 0.674 32.475 31.823 -0.038 0.000 1.011 56 V HN 1.122 nan 8.190 nan 0.000 0.475 57 A N 4.269 126.991 122.820 -0.163 0.000 2.346 57 A HA 0.531 4.843 4.320 -0.013 0.000 0.252 57 A C 1.747 179.326 177.584 -0.008 0.000 1.089 57 A CA 0.291 52.270 52.037 -0.095 0.000 0.797 57 A CB 0.126 19.039 19.000 -0.144 0.000 1.047 57 A HN 1.048 nan 8.150 nan 0.000 0.494 58 G N -0.018 108.795 108.800 0.022 0.000 2.516 58 G HA2 -0.213 3.739 3.960 -0.013 0.000 0.221 58 G HA3 -0.213 3.739 3.960 -0.013 0.000 0.221 58 G C 0.555 175.481 174.900 0.044 0.000 1.107 58 G CA 1.322 46.439 45.100 0.029 0.000 0.747 58 G HN 0.891 nan 8.290 nan 0.000 0.567 59 D N -1.638 118.810 120.400 0.079 0.000 2.424 59 D HA 0.269 4.901 4.640 -0.013 0.000 0.220 59 D C 1.428 177.782 176.300 0.091 0.000 1.150 59 D CA 0.665 54.716 54.000 0.085 0.000 0.831 59 D CB -0.388 40.471 40.800 0.099 0.000 0.981 59 D HN 0.490 nan 8.370 nan 0.000 0.500 60 R N 0.439 120.977 120.500 0.063 0.000 3.590 60 R HA -0.211 4.121 4.340 -0.013 0.000 0.463 60 R C 0.759 177.090 176.300 0.051 0.000 0.657 60 R CA 1.372 57.498 56.100 0.043 0.000 1.512 60 R CB -3.517 26.809 30.300 0.044 0.000 2.154 60 R HN 0.856 nan 8.270 nan 0.000 0.409 61 H N 1.442 120.517 119.070 0.008 0.000 2.790 61 H HA 0.583 5.131 4.556 -0.013 0.000 0.358 61 H C 0.137 175.473 175.328 0.012 0.000 1.103 61 H CA 0.444 56.496 56.048 0.007 0.000 1.426 61 H CB 0.617 30.380 29.762 0.002 0.000 1.424 61 H HN 0.556 nan 8.280 nan 0.000 0.599 62 L N 2.652 123.794 121.223 -0.136 0.000 2.334 62 L HA 0.350 4.682 4.340 -0.013 0.000 0.277 62 L C 0.429 177.191 176.870 -0.180 0.000 1.075 62 L CA -0.281 54.464 54.840 -0.158 0.000 0.804 62 L CB 1.073 43.122 42.059 -0.017 0.000 1.174 62 L HN 0.703 nan 8.230 nan 0.000 0.438 63 E N 2.630 122.730 120.200 -0.167 0.000 2.290 63 E HA 0.413 4.755 4.350 -0.013 0.000 0.274 63 E C -1.332 175.257 176.600 -0.019 0.000 0.889 63 E CA -0.750 55.609 56.400 -0.069 0.000 0.760 63 E CB 1.907 31.552 29.700 -0.092 0.000 1.206 63 E HN 0.467 nan 8.360 nan 0.000 0.419 64 L N 3.359 124.598 121.223 0.026 0.000 2.453 64 L HA 0.168 4.500 4.340 -0.013 0.000 0.272 64 L C 1.189 178.077 176.870 0.031 0.000 1.182 64 L CA -0.139 54.726 54.840 0.043 0.000 0.858 64 L CB 0.412 42.519 42.059 0.080 0.000 1.120 64 L HN 0.704 nan 8.230 nan 0.000 0.474 65 T N -1.240 113.329 114.554 0.025 0.000 2.652 65 T HA 0.026 4.368 4.350 -0.013 0.000 0.319 65 T C 0.922 175.641 174.700 0.032 0.000 1.029 65 T CA -0.346 61.767 62.100 0.022 0.000 0.990 65 T CB 0.672 69.550 68.868 0.016 0.000 1.098 65 T HN 0.662 nan 8.240 nan 0.000 0.520 66 E N -0.270 119.946 120.200 0.027 0.000 2.107 66 E HA -0.068 4.274 4.350 -0.013 0.000 0.191 66 E C 2.266 178.884 176.600 0.030 0.000 0.982 66 E CA 0.629 57.048 56.400 0.031 0.000 0.809 66 E CB -0.073 29.642 29.700 0.025 0.000 0.756 66 E HN 0.679 nan 8.360 nan 0.000 0.459 67 K N 0.491 120.905 120.400 0.024 0.000 2.020 67 K HA -0.168 4.144 4.320 -0.013 0.000 0.212 67 K C 2.183 178.799 176.600 0.027 0.000 1.050 67 K CA 1.687 57.987 56.287 0.021 0.000 0.929 67 K CB -0.360 32.149 32.500 0.016 0.000 0.714 67 K HN 0.173 nan 8.250 nan 0.000 0.443 68 G N 0.770 109.589 108.800 0.032 0.000 2.432 68 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.219 68 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.219 68 G C 1.564 176.498 174.900 0.057 0.000 1.135 68 G CA 0.839 45.965 45.100 0.042 0.000 0.767 68 G HN 0.362 nan 8.290 nan 0.000 0.550 69 R N 0.294 120.833 120.500 0.065 0.000 2.093 69 R HA 0.227 4.559 4.340 -0.013 0.000 0.224 69 R C 2.795 179.133 176.300 0.064 0.000 1.101 69 R CA 1.188 57.346 56.100 0.096 0.000 0.979 69 R CB -0.304 30.059 30.300 0.106 0.000 0.877 69 R HN 0.228 nan 8.270 nan 0.000 0.441 70 A N 1.167 124.012 122.820 0.041 0.000 1.933 70 A HA -0.105 4.207 4.320 -0.013 0.000 0.218 70 A C 2.115 179.699 177.584 -0.000 0.000 1.175 70 A CA 1.115 53.165 52.037 0.021 0.000 0.628 70 A CB -0.462 18.550 19.000 0.020 0.000 0.814 70 A HN 0.335 nan 8.150 nan 0.000 0.444 71 L N -0.941 120.285 121.223 0.006 0.000 2.056 71 L HA -0.141 4.190 4.340 -0.013 0.000 0.207 71 L C 3.100 179.953 176.870 -0.028 0.000 1.078 71 L CA 0.949 55.789 54.840 -0.000 0.000 0.749 71 L CB -0.585 41.485 42.059 0.017 0.000 0.901 71 L HN 0.421 nan 8.230 nan 0.000 0.433 72 A N 0.498 123.295 122.820 -0.039 0.000 1.877 72 A HA -0.194 4.118 4.320 -0.013 0.000 0.216 72 A C 2.233 179.611 177.584 -0.343 0.000 1.186 72 A CA 1.583 53.544 52.037 -0.127 0.000 0.620 72 A CB -0.695 18.284 19.000 -0.035 0.000 0.822 72 A HN 0.332 nan 8.150 nan 0.000 0.443 73 I N -0.264 120.120 120.570 -0.310 0.000 2.163 73 I HA -0.320 3.842 4.170 -0.013 0.000 0.243 73 I C 3.002 179.012 176.117 -0.179 0.000 1.085 73 I CA 1.154 62.264 61.300 -0.317 0.000 1.347 73 I CB -0.368 37.575 38.000 -0.095 0.000 1.044 73 I HN 0.377 nan 8.210 nan 0.000 0.408 74 A N 0.380 123.142 122.820 -0.097 0.000 1.877 74 A HA -0.165 4.147 4.320 -0.013 0.000 0.216 74 A C 2.420 179.973 177.584 -0.052 0.000 1.186 74 A CA 1.892 53.898 52.037 -0.051 0.000 0.620 74 A CB -1.014 17.973 19.000 -0.023 0.000 0.822 74 A HN 0.250 nan 8.150 nan 0.000 0.443 75 V N -0.578 119.297 119.914 -0.065 0.000 2.332 75 V HA -0.306 3.806 4.120 -0.013 0.000 0.248 75 V C 2.585 178.642 176.094 -0.060 0.000 1.055 75 V CA 2.435 64.702 62.300 -0.055 0.000 1.038 75 V CB -0.706 31.099 31.823 -0.029 0.000 0.651 75 V HN 0.681 nan 8.190 nan 0.000 0.450 76 M N 0.134 119.656 119.600 -0.129 0.000 2.175 76 M HA -0.123 4.349 4.480 -0.013 0.000 0.264 76 M C 2.181 178.491 176.300 0.018 0.000 1.063 76 M CA 1.763 57.016 55.300 -0.079 0.000 1.119 76 M CB -0.671 31.777 32.600 -0.253 0.000 1.377 76 M HN 0.182 nan 8.290 nan 0.000 0.415 77 R N -0.217 120.268 120.500 -0.025 0.000 2.092 77 R HA -0.143 4.189 4.340 -0.013 0.000 0.231 77 R C 2.008 178.321 176.300 0.021 0.000 1.119 77 R CA 1.658 57.761 56.100 0.005 0.000 0.970 77 R CB -0.095 30.199 30.300 -0.010 0.000 0.864 77 R HN 0.382 nan 8.270 nan 0.000 0.440 78 K N -1.094 119.318 120.400 0.020 0.000 2.057 78 K HA -0.188 4.124 4.320 -0.013 0.000 0.206 78 K C 2.052 178.678 176.600 0.043 0.000 1.050 78 K CA 1.613 57.917 56.287 0.028 0.000 0.935 78 K CB -0.340 32.170 32.500 0.017 0.000 0.715 78 K HN 0.274 nan 8.250 nan 0.000 0.439 79 H N 1.309 120.352 119.070 -0.044 0.000 2.289 79 H HA -0.086 4.461 4.556 -0.014 0.000 0.296 79 H C 1.886 177.210 175.328 -0.007 0.000 1.091 79 H CA 1.985 58.008 56.048 -0.040 0.000 1.274 79 H CB 0.189 29.928 29.762 -0.038 0.000 1.364 79 H HN 0.035 nan 8.280 nan 0.000 0.490 80 R N -0.346 120.152 120.500 -0.003 0.000 2.115 80 R HA -0.043 4.289 4.340 -0.013 0.000 0.230 80 R C 2.607 178.860 176.300 -0.078 0.000 1.111 80 R CA 1.258 57.330 56.100 -0.047 0.000 0.976 80 R CB -0.164 30.170 30.300 0.056 0.000 0.870 80 R HN 0.348 nan 8.270 nan 0.000 0.445 81 L N 0.161 121.359 121.223 -0.042 0.000 2.056 81 L HA -0.113 4.219 4.340 -0.013 0.000 0.207 81 L C 2.699 179.538 176.870 -0.052 0.000 1.078 81 L CA 1.106 55.925 54.840 -0.034 0.000 0.749 81 L CB -0.579 41.479 42.059 -0.002 0.000 0.901 81 L HN 0.218 nan 8.230 nan 0.000 0.433 82 A N 0.009 122.794 122.820 -0.057 0.000 1.883 82 A HA -0.256 4.056 4.320 -0.013 0.000 0.217 82 A C 2.165 179.618 177.584 -0.219 0.000 1.186 82 A CA 1.896 53.886 52.037 -0.079 0.000 0.624 82 A CB -0.498 18.471 19.000 -0.052 0.000 0.822 82 A HN 0.448 nan 8.150 nan 0.000 0.444 83 E N -0.953 119.082 120.200 -0.274 0.000 2.077 83 E HA -0.174 4.168 4.350 -0.013 0.000 0.193 83 E C 2.386 178.852 176.600 -0.223 0.000 0.989 83 E CA 0.783 57.017 56.400 -0.276 0.000 0.800 83 E CB -0.111 29.430 29.700 -0.266 0.000 0.746 83 E HN 0.315 nan 8.360 nan 0.000 0.452 84 R N 0.557 120.951 120.500 -0.177 0.000 2.073 84 R HA -0.136 4.196 4.340 -0.013 0.000 0.234 84 R C 2.468 178.707 176.300 -0.103 0.000 1.134 84 R CA 0.695 56.712 56.100 -0.139 0.000 0.952 84 R CB -0.902 29.339 30.300 -0.099 0.000 0.850 84 R HN 0.201 nan 8.270 nan 0.000 0.433 85 L N 1.231 122.405 121.223 -0.080 0.000 1.990 85 L HA -0.171 4.161 4.340 -0.013 0.000 0.213 85 L C 2.212 179.035 176.870 -0.078 0.000 1.072 85 L CA 1.697 56.510 54.840 -0.045 0.000 0.755 85 L CB -0.687 41.381 42.059 0.014 0.000 0.889 85 L HN 0.103 nan 8.230 nan 0.000 0.432 86 L N -1.637 119.490 121.223 -0.160 0.000 2.042 86 L HA -0.224 4.108 4.340 -0.013 0.000 0.210 86 L C 2.351 179.150 176.870 -0.119 0.000 1.076 86 L CA 1.262 55.984 54.840 -0.197 0.000 0.749 86 L CB -0.566 41.294 42.059 -0.332 0.000 0.893 86 L HN 0.176 nan 8.230 nan 0.000 0.432 87 V N -0.875 118.969 119.914 -0.115 0.000 2.346 87 V HA -0.189 3.923 4.120 -0.013 0.000 0.244 87 V C 1.899 177.960 176.094 -0.053 0.000 1.037 87 V CA 1.640 63.895 62.300 -0.075 0.000 1.029 87 V CB -0.354 31.404 31.823 -0.108 0.000 0.663 87 V HN 0.365 nan 8.190 nan 0.000 0.454 88 D N -0.392 119.970 120.400 -0.062 0.000 2.183 88 D HA -0.035 4.597 4.640 -0.013 0.000 0.205 88 D C 1.938 178.223 176.300 -0.024 0.000 0.962 88 D CA 1.056 55.030 54.000 -0.043 0.000 0.849 88 D CB 0.281 41.051 40.800 -0.049 0.000 0.978 88 D HN 0.321 nan 8.370 nan 0.000 0.488 89 V N 0.127 120.029 119.914 -0.021 0.000 2.911 89 V HA 0.107 4.219 4.120 -0.013 0.000 0.237 89 V C 2.215 178.310 176.094 0.002 0.000 1.156 89 V CA 0.198 62.495 62.300 -0.004 0.000 1.180 89 V CB 0.327 32.154 31.823 0.007 0.000 0.932 89 V HN 0.046 nan 8.190 nan 0.000 0.483 90 I N 0.990 121.559 120.570 -0.002 0.000 2.500 90 I HA 0.122 4.284 4.170 -0.013 0.000 0.252 90 I C 1.789 177.904 176.117 -0.004 0.000 1.142 90 I CA 1.257 62.561 61.300 0.007 0.000 1.451 90 I CB -0.374 37.631 38.000 0.009 0.000 1.093 90 I HN 0.547 nan 8.210 nan 0.000 0.430 91 G N 1.964 110.754 108.800 -0.016 0.000 2.160 91 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.244 91 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.244 91 G C 0.008 174.900 174.900 -0.014 0.000 1.022 91 G CA -0.139 44.955 45.100 -0.009 0.000 0.741 91 G HN 0.232 nan 8.290 nan 0.000 0.508 92 L N 1.120 122.325 121.223 -0.030 0.000 2.416 92 L HA 0.568 4.900 4.340 -0.013 0.000 0.272 92 L C -1.493 175.366 176.870 -0.019 0.000 1.161 92 L CA -1.622 53.196 54.840 -0.037 0.000 0.845 92 L CB 0.217 42.232 42.059 -0.073 0.000 1.119 92 L HN -0.021 nan 8.230 nan 0.000 0.464 93 P HA -0.094 nan 4.420 nan 0.000 0.264 93 P C -0.302 177.006 177.300 0.013 0.000 1.183 93 P CA 0.157 63.225 63.100 -0.053 0.000 0.763 93 P CB 0.154 31.772 31.700 -0.137 0.000 0.807 94 W N 4.574 125.891 121.300 0.028 0.000 2.350 94 W HA -0.172 4.480 4.660 -0.014 0.000 0.289 94 W C 1.022 177.648 176.519 0.179 0.000 1.215 94 W CA 1.355 58.756 57.345 0.093 0.000 1.236 94 W CB -1.473 28.056 29.460 0.116 0.000 1.130 94 W HN 0.334 nan 8.180 nan 0.000 0.541 95 E N 0.436 120.456 120.200 -0.299 0.000 2.333 95 E HA -0.155 4.187 4.350 -0.013 0.000 0.198 95 E C 1.492 178.104 176.600 0.020 0.000 1.007 95 E CA 1.825 58.117 56.400 -0.180 0.000 0.845 95 E CB -0.206 29.259 29.700 -0.391 0.000 0.766 95 E HN 0.596 nan 8.360 nan 0.000 0.507 96 E N -0.910 119.308 120.200 0.031 0.000 2.539 96 E HA -0.001 4.341 4.350 -0.013 0.000 0.215 96 E C 1.752 178.378 176.600 0.043 0.000 0.965 96 E CA 0.350 56.767 56.400 0.028 0.000 1.019 96 E CB 0.718 30.405 29.700 -0.023 0.000 1.059 96 E HN 0.211 nan 8.360 nan 0.000 0.496 97 V N -0.697 119.277 119.914 0.100 0.000 2.548 97 V HA -0.231 3.881 4.120 -0.013 0.000 0.249 97 V C 2.258 178.378 176.094 0.042 0.000 1.055 97 V CA 2.150 64.461 62.300 0.018 0.000 1.065 97 V CB -0.534 31.291 31.823 0.003 0.000 0.681 97 V HN 0.265 nan 8.190 nan 0.000 0.462 98 H N 1.429 120.594 119.070 0.157 0.000 2.353 98 H HA 0.043 4.593 4.556 -0.011 0.000 0.300 98 H C 2.170 177.580 175.328 0.137 0.000 1.090 98 H CA 2.278 58.433 56.048 0.178 0.000 1.327 98 H CB -0.330 29.547 29.762 0.192 0.000 1.383 98 H HN 0.502 nan 8.280 nan 0.000 0.508 99 A N 0.157 123.013 122.820 0.061 0.000 1.930 99 A HA -0.151 4.161 4.320 -0.013 0.000 0.217 99 A C 2.303 179.851 177.584 -0.059 0.000 1.175 99 A CA 1.713 53.757 52.037 0.012 0.000 0.627 99 A CB -0.518 18.531 19.000 0.082 0.000 0.815 99 A HN 0.604 nan 8.150 nan 0.000 0.443 100 E N 0.358 120.486 120.200 -0.120 0.000 2.028 100 E HA 0.113 4.455 4.350 -0.013 0.000 0.191 100 E C 1.284 177.674 176.600 -0.350 0.000 0.988 100 E CA 0.785 57.042 56.400 -0.239 0.000 0.799 100 E CB -0.404 29.051 29.700 -0.407 0.000 0.755 100 E HN 0.589 nan 8.360 nan 0.000 0.447 104 W N 3.874 125.171 121.300 -0.004 0.000 2.425 104 W HA -0.042 4.620 4.660 0.002 0.000 0.277 104 W C 1.977 178.447 176.519 -0.081 0.000 1.231 104 W CA 1.576 58.905 57.345 -0.026 0.000 1.248 104 W CB -0.417 29.022 29.460 -0.035 0.000 1.117 104 W HN 0.342 nan 8.180 nan 0.000 0.568 105 E N -0.704 119.526 120.200 0.049 0.000 2.267 105 E HA -0.242 4.100 4.350 -0.013 0.000 0.197 105 E C 1.267 177.724 176.600 -0.238 0.000 0.998 105 E CA 1.608 57.934 56.400 -0.124 0.000 0.830 105 E CB -0.806 28.778 29.700 -0.194 0.000 0.751 105 E HN 0.369 nan 8.360 nan 0.000 0.491 106 H N 0.395 119.529 119.070 0.107 0.000 2.548 106 H HA 0.089 4.635 4.556 -0.016 0.000 0.265 106 H C 1.919 177.268 175.328 0.035 0.000 0.969 106 H CA 1.225 57.309 56.048 0.061 0.000 1.155 106 H CB 0.981 30.777 29.762 0.057 0.000 1.394 106 H HN 0.331 nan 8.280 nan 0.000 0.570 107 V N -3.135 116.831 119.914 0.086 0.000 3.502 107 V HA 0.278 4.390 4.120 -0.013 0.000 0.288 107 V C 0.678 176.764 176.094 -0.014 0.000 1.461 107 V CA -0.201 62.112 62.300 0.022 0.000 1.029 107 V CB 0.097 31.902 31.823 -0.029 0.000 0.843 107 V HN -0.060 nan 8.190 nan 0.000 0.438 108 M N 3.220 122.823 119.600 0.005 0.000 2.185 108 M HA 0.442 4.914 4.480 -0.013 0.000 0.357 108 M C 0.704 177.006 176.300 0.004 0.000 1.260 108 M CA 0.289 55.590 55.300 0.001 0.000 1.124 108 M CB 1.439 34.063 32.600 0.039 0.000 1.600 108 M HN 0.518 nan 8.290 nan 0.000 0.467 109 S N 1.802 117.498 115.700 -0.006 0.000 2.614 109 S HA 0.201 4.663 4.470 -0.013 0.000 0.265 109 S C 0.758 175.359 174.600 0.003 0.000 1.303 109 S CA -0.764 57.434 58.200 -0.002 0.000 1.000 109 S CB 0.954 64.149 63.200 -0.009 0.000 0.935 109 S HN 0.768 nan 8.310 nan 0.000 0.551 110 E N 0.772 120.974 120.200 0.003 0.000 2.118 110 E HA -0.192 4.150 4.350 -0.013 0.000 0.195 110 E C 1.081 177.683 176.600 0.003 0.000 0.992 110 E CA 1.529 57.931 56.400 0.004 0.000 0.804 110 E CB -0.250 29.452 29.700 0.003 0.000 0.741 110 E HN 0.670 nan 8.360 nan 0.000 0.458 111 D N 0.403 120.803 120.400 0.001 0.000 2.117 111 D HA -0.125 4.507 4.640 -0.013 0.000 0.197 111 D C 2.098 178.399 176.300 0.001 0.000 0.987 111 D CA 0.708 54.708 54.000 -0.000 0.000 0.829 111 D CB -0.289 40.509 40.800 -0.003 0.000 0.961 111 D HN 0.005 nan 8.370 nan 0.000 0.460 112 V N 1.239 121.154 119.914 0.001 0.000 2.343 112 V HA -0.226 3.886 4.120 -0.013 0.000 0.247 112 V C 2.285 178.387 176.094 0.014 0.000 1.051 112 V CA 1.624 63.928 62.300 0.006 0.000 1.036 112 V CB -0.427 31.398 31.823 0.004 0.000 0.654 112 V HN 0.225 nan 8.190 nan 0.000 0.451 113 E N -0.117 120.092 120.200 0.014 0.000 2.058 113 E HA -0.260 4.082 4.350 -0.013 0.000 0.194 113 E C 2.468 179.074 176.600 0.011 0.000 0.997 113 E CA 1.411 57.820 56.400 0.015 0.000 0.801 113 E CB -0.229 29.479 29.700 0.012 0.000 0.746 113 E HN 0.542 nan 8.360 nan 0.000 0.450 114 R N 0.336 120.840 120.500 0.008 0.000 2.096 114 R HA -0.050 4.282 4.340 -0.013 0.000 0.235 114 R C 2.393 178.697 176.300 0.006 0.000 1.127 114 R CA 0.752 56.855 56.100 0.006 0.000 0.968 114 R CB -0.074 30.229 30.300 0.004 0.000 0.861 114 R HN 0.034 nan 8.270 nan 0.000 0.440 115 R N 0.845 121.349 120.500 0.007 0.000 2.075 115 R HA -0.054 4.278 4.340 -0.013 0.000 0.232 115 R C 2.324 178.629 176.300 0.009 0.000 1.126 115 R CA 1.046 57.150 56.100 0.007 0.000 0.963 115 R CB -0.738 29.567 30.300 0.007 0.000 0.858 115 R HN 0.290 nan 8.270 nan 0.000 0.435 116 L N 0.462 121.693 121.223 0.013 0.000 2.079 116 L HA -0.165 4.167 4.340 -0.013 0.000 0.210 116 L C 2.457 179.330 176.870 0.006 0.000 1.081 116 L CA 1.006 55.855 54.840 0.014 0.000 0.752 116 L CB -0.554 41.517 42.059 0.021 0.000 0.896 116 L HN -0.045 nan 8.230 nan 0.000 0.433 117 V N 0.018 119.935 119.914 0.004 0.000 2.332 117 V HA -0.322 3.790 4.120 -0.013 0.000 0.248 117 V C 2.467 178.561 176.094 0.000 0.000 1.055 117 V CA 1.854 64.155 62.300 0.001 0.000 1.038 117 V CB -0.514 31.310 31.823 0.002 0.000 0.651 117 V HN 0.451 nan 8.190 nan 0.000 0.450 118 K N -0.480 119.921 120.400 0.002 0.000 2.007 118 K HA -0.079 4.233 4.320 -0.013 0.000 0.206 118 K C 2.088 178.689 176.600 0.001 0.000 1.047 118 K CA 1.254 57.542 56.287 0.001 0.000 0.937 118 K CB -0.442 32.059 32.500 0.002 0.000 0.718 118 K HN 0.281 nan 8.250 nan 0.000 0.438 119 V N 1.901 121.817 119.914 0.002 0.000 2.392 119 V HA -0.204 3.908 4.120 -0.013 0.000 0.249 119 V C 1.840 177.933 176.094 -0.001 0.000 1.059 119 V CA 1.599 63.901 62.300 0.003 0.000 1.051 119 V CB -0.386 31.442 31.823 0.008 0.000 0.658 119 V HN 0.277 nan 8.190 nan 0.000 0.455 120 L N -0.291 120.930 121.223 -0.004 0.000 2.629 120 L HA 0.282 4.614 4.340 -0.013 0.000 0.230 120 L C 0.347 177.209 176.870 -0.012 0.000 1.151 120 L CA 0.097 54.931 54.840 -0.011 0.000 0.924 120 L CB -0.930 41.119 42.059 -0.017 0.000 1.137 120 L HN 0.455 nan 8.230 nan 0.000 0.457 121 N N 1.594 120.289 118.700 -0.008 0.000 2.699 121 N HA -0.229 4.503 4.740 -0.013 0.000 0.257 121 N C -0.654 174.852 175.510 -0.008 0.000 1.077 121 N CA 0.411 53.456 53.050 -0.007 0.000 0.702 121 N CB -1.427 37.055 38.487 -0.009 0.000 0.886 121 N HN 0.514 nan 8.380 nan 0.000 0.549 122 N N -2.600 116.097 118.700 -0.006 0.000 2.696 122 N HA -0.147 4.585 4.740 -0.013 0.000 0.256 122 N C -2.584 172.921 175.510 -0.008 0.000 1.031 122 N CA 0.223 53.270 53.050 -0.005 0.000 0.730 122 N CB -0.372 38.113 38.487 -0.003 0.000 0.894 122 N HN 0.431 nan 8.380 nan 0.000 0.544 123 P HA 0.041 nan 4.420 nan 0.000 0.271 123 P C 0.617 177.910 177.300 -0.011 0.000 1.216 123 P CA 0.180 63.269 63.100 -0.017 0.000 0.776 123 P CB 1.165 32.850 31.700 -0.024 0.000 0.881 124 T N -2.467 112.080 114.554 -0.012 0.000 2.975 124 T HA 0.165 4.507 4.350 -0.013 0.000 0.261 124 T C 0.639 175.339 174.700 -0.000 0.000 0.984 124 T CA 0.145 62.243 62.100 -0.003 0.000 0.911 124 T CB -0.274 68.592 68.868 -0.003 0.000 1.127 124 T HN 0.587 nan 8.240 nan 0.000 0.514 125 T N 0.297 114.844 114.554 -0.011 0.000 2.883 125 T HA 0.692 5.034 4.350 -0.013 0.000 0.296 125 T C -0.015 174.668 174.700 -0.028 0.000 1.117 125 T CA -0.324 61.772 62.100 -0.007 0.000 1.006 125 T CB 1.838 70.699 68.868 -0.012 0.000 1.191 125 T HN 0.321 nan 8.240 nan 0.000 0.508 126 S N 0.502 116.193 115.700 -0.015 0.000 2.617 126 S HA 0.341 4.803 4.470 -0.013 0.000 0.259 126 S C -1.760 172.738 174.600 -0.170 0.000 1.301 126 S CA -0.969 57.191 58.200 -0.067 0.000 0.984 126 S CB -0.111 63.106 63.200 0.029 0.000 0.954 126 S HN 0.546 nan 8.310 nan 0.000 0.572 127 P HA 0.025 nan 4.420 nan 0.000 0.223 127 P C 0.206 177.155 177.300 -0.585 0.000 1.144 127 P CA 1.166 63.930 63.100 -0.560 0.000 0.783 127 P CB -0.173 31.006 31.700 -0.867 0.000 0.771 128 F N -2.464 117.448 119.950 -0.063 0.000 2.639 128 F HA 0.416 4.934 4.527 -0.015 0.000 0.302 128 F C 1.718 177.483 175.800 -0.059 0.000 1.097 128 F CA 0.098 58.050 58.000 -0.081 0.000 1.294 128 F CB -0.153 38.817 39.000 -0.051 0.000 1.027 128 F HN -0.051 nan 8.300 nan 0.000 0.550 129 G N 0.176 109.003 108.800 0.046 0.000 2.176 129 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.253 129 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.253 129 G C 0.046 174.971 174.900 0.042 0.000 0.979 129 G CA -0.408 44.706 45.100 0.024 0.000 0.641 129 G HN 0.306 nan 8.290 nan 0.000 0.530 130 N N 2.475 121.222 118.700 0.079 0.000 2.488 130 N HA 0.375 5.107 4.740 -0.013 0.000 0.274 130 N C -2.445 173.106 175.510 0.068 0.000 1.111 130 N CA -0.939 52.160 53.050 0.081 0.000 0.974 130 N CB 1.336 39.896 38.487 0.120 0.000 1.089 130 N HN 0.213 nan 8.380 nan 0.000 0.465 131 P HA 0.096 nan 4.420 nan 0.000 0.268 131 P C 0.049 177.389 177.300 0.066 0.000 1.204 131 P CA 0.114 63.244 63.100 0.049 0.000 0.768 131 P CB 0.716 32.442 31.700 0.043 0.000 0.842 132 I N 5.651 126.249 120.570 0.047 0.000 2.436 132 I HA 0.133 4.295 4.170 -0.013 0.000 0.289 132 I C -1.354 174.793 176.117 0.050 0.000 1.083 132 I CA -1.756 59.573 61.300 0.048 0.000 1.372 132 I CB 0.412 38.428 38.000 0.026 0.000 1.408 132 I HN 0.230 nan 8.210 nan 0.000 0.516 133 P HA 0.221 nan 4.420 nan 0.000 0.278 133 P C 0.565 177.883 177.300 0.031 0.000 1.266 133 P CA -0.134 63.005 63.100 0.065 0.000 0.807 133 P CB 1.142 32.905 31.700 0.105 0.000 1.094 134 G N -0.025 108.793 108.800 0.031 0.000 2.155 134 G HA2 -0.276 3.676 3.960 -0.013 0.000 0.257 134 G HA3 -0.276 3.676 3.960 -0.013 0.000 0.257 134 G C 0.773 175.681 174.900 0.013 0.000 0.983 134 G CA 0.426 45.536 45.100 0.016 0.000 0.676 134 G HN 0.465 nan 8.290 nan 0.000 0.528 135 L N -0.353 120.879 121.223 0.015 0.000 2.217 135 L HA -0.022 4.310 4.340 -0.013 0.000 0.211 135 L C 2.879 179.755 176.870 0.010 0.000 1.107 135 L CA 1.129 55.976 54.840 0.011 0.000 0.783 135 L CB -0.365 41.701 42.059 0.011 0.000 0.919 135 L HN 0.266 nan 8.230 nan 0.000 0.442 136 V N -0.121 119.800 119.914 0.012 0.000 2.307 136 V HA -0.252 3.860 4.120 -0.013 0.000 0.245 136 V C 2.273 178.373 176.094 0.011 0.000 1.045 136 V CA 1.763 64.070 62.300 0.011 0.000 1.024 136 V CB -0.428 31.403 31.823 0.013 0.000 0.651 136 V HN 0.414 nan 8.190 nan 0.000 0.449 137 E N 0.126 120.333 120.200 0.012 0.000 2.204 137 E HA -0.140 4.202 4.350 -0.013 0.000 0.194 137 E C 2.095 178.699 176.600 0.008 0.000 0.989 137 E CA 0.664 57.070 56.400 0.010 0.000 0.824 137 E CB -0.287 29.420 29.700 0.011 0.000 0.756 137 E HN 0.418 nan 8.360 nan 0.000 0.477 138 L N -0.667 120.560 121.223 0.007 0.000 2.131 138 L HA -0.112 4.220 4.340 -0.013 0.000 0.210 138 L C 1.213 178.087 176.870 0.006 0.000 1.092 138 L CA 1.644 56.487 54.840 0.006 0.000 0.759 138 L CB -0.301 41.761 42.059 0.006 0.000 0.903 138 L HN 0.498 nan 8.230 nan 0.000 0.435 139 G N -1.413 107.390 108.800 0.006 0.000 2.154 139 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.186 139 G HA3 -0.231 3.721 3.960 -0.013 0.000 0.186 139 G C 0.600 175.504 174.900 0.006 0.000 1.000 139 G CA 0.356 45.460 45.100 0.006 0.000 0.664 139 G HN 0.398 nan 8.290 nan 0.000 0.513 140 V N -3.515 116.403 119.914 0.006 0.000 3.661 140 V HA 0.841 4.953 4.120 -0.013 0.000 0.271 140 V C 0.808 176.906 176.094 0.005 0.000 1.315 140 V CA 1.201 63.504 62.300 0.005 0.000 1.072 140 V CB 0.494 32.320 31.823 0.005 0.000 0.830 140 V HN 1.932 nan 8.190 nan 0.000 0.443 141 A N -0.396 122.428 122.820 0.006 0.000 2.594 141 A HA 0.889 5.201 4.320 -0.013 0.000 0.291 141 A C -0.499 177.089 177.584 0.007 0.000 1.105 141 A CA -0.237 51.804 52.037 0.006 0.000 0.694 141 A CB 1.801 20.805 19.000 0.006 0.000 1.291 141 A HN 0.282 nan 8.150 nan 0.000 0.410 142 S N -0.399 115.306 115.700 0.007 0.000 2.677 142 S HA 0.668 5.130 4.470 -0.013 0.000 0.304 142 S C -0.696 173.908 174.600 0.007 0.000 1.108 142 S CA -0.569 57.636 58.200 0.008 0.000 0.944 142 S CB 1.647 64.853 63.200 0.009 0.000 1.127 142 S HN 0.692 nan 8.310 nan 0.000 0.511 143 E N 1.029 121.232 120.200 0.006 0.000 2.244 143 E HA 0.455 4.797 4.350 -0.013 0.000 0.266 143 E C -0.820 175.781 176.600 0.001 0.000 0.914 143 E CA -0.764 55.636 56.400 0.001 0.000 0.794 143 E CB 1.309 31.007 29.700 -0.003 0.000 1.210 143 E HN 0.724 nan 8.360 nan 0.000 0.414 144 N N 1.952 120.650 118.700 -0.004 0.000 2.455 144 N HA 0.469 5.201 4.740 -0.013 0.000 0.278 144 N C -1.160 174.332 175.510 -0.028 0.000 1.291 144 N CA -0.742 52.309 53.050 0.000 0.000 0.780 144 N CB 1.446 39.943 38.487 0.017 0.000 1.520 144 N HN 0.172 nan 8.380 nan 0.000 0.486 145 L N 0.706 121.906 121.223 -0.039 0.000 2.317 145 L HA 0.482 4.814 4.340 -0.013 0.000 0.281 145 L C -0.400 176.415 176.870 -0.091 0.000 1.024 145 L CA -0.823 53.926 54.840 -0.151 0.000 0.810 145 L CB 1.025 42.878 42.059 -0.344 0.000 1.240 145 L HN 0.720 nan 8.230 nan 0.000 0.427 146 Y N 2.261 122.492 120.300 -0.115 0.000 2.331 146 Y HA 0.578 5.120 4.550 -0.013 0.000 0.338 146 Y C -0.651 175.205 175.900 -0.072 0.000 0.976 146 Y CA -1.321 56.776 58.100 -0.005 0.000 1.137 146 Y CB 0.603 39.069 38.460 0.009 0.000 1.172 146 Y HN 0.481 nan 8.280 nan 0.000 0.478 147 F N 2.578 122.529 119.950 0.001 0.000 2.443 147 F HA 0.497 5.016 4.527 -0.013 0.000 0.353 147 F C 0.756 176.556 175.800 0.000 0.000 1.101 147 F CA 0.382 58.383 58.000 0.001 0.000 1.226 147 F CB 1.110 40.111 39.000 0.001 0.000 1.140 147 F HN 0.937 nan 8.300 nan 0.000 0.557 148 Q N 0.000 119.877 119.800 0.129 0.000 2.315 148 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 148 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 148 Q CB 0.000 nan 28.738 nan 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481