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 3i1p_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 K N -0.013 120.407 120.400 0.034 0.000 1.966 2 K HA 0.544 4.864 4.320 0.000 0.000 0.252 2 K C -0.148 176.473 176.600 0.035 0.000 1.033 2 K CA -0.810 55.499 56.287 0.037 0.000 1.000 2 K CB 0.923 33.452 32.500 0.048 0.000 1.778 2 K HN 0.655 nan 8.250 nan 0.000 0.750 3 K N 0.194 120.620 120.400 0.043 0.000 2.760 3 K HA 0.564 4.884 4.320 0.000 0.000 0.285 3 K C -0.771 175.851 176.600 0.037 0.000 1.016 3 K CA -0.745 55.562 56.287 0.034 0.000 1.087 3 K CB 0.927 33.449 32.500 0.038 0.000 1.427 3 K HN 0.141 nan 8.250 nan 0.000 0.524 4 V N -0.487 119.427 119.914 -0.000 0.000 3.279 4 V HA 0.060 4.180 4.120 0.000 0.000 0.281 4 V C -1.760 174.217 176.094 -0.195 0.000 1.601 4 V CA -0.454 61.787 62.300 -0.099 0.000 1.044 4 V CB 2.251 33.980 31.823 -0.157 0.000 1.205 4 V HN 0.805 nan 8.190 nan 0.000 0.464 5 Q N 2.539 122.026 119.800 -0.522 0.000 2.084 5 Q HA 0.591 4.932 4.340 0.000 0.000 0.230 5 Q C 0.335 176.061 176.000 -0.457 0.000 0.806 5 Q CA 0.328 55.920 55.803 -0.350 0.000 1.083 5 Q CB 1.448 30.168 28.738 -0.030 0.000 1.208 5 Q HN 1.693 nan 8.270 nan 0.000 0.462 6 A N 0.444 122.915 122.820 -0.582 0.000 2.876 6 A HA -0.226 4.094 4.320 0.000 0.000 0.287 6 A C -0.546 176.891 177.584 -0.245 0.000 1.455 6 A CA 0.717 52.553 52.037 -0.336 0.000 0.744 6 A CB -2.553 16.349 19.000 -0.164 0.000 1.041 6 A HN 0.506 nan 8.150 nan 0.000 0.500 7 Y N -1.863 118.435 120.300 -0.004 0.000 2.458 7 Y HA 0.759 5.309 4.550 0.000 0.000 0.322 7 Y C 0.903 176.803 175.900 0.000 0.000 1.259 7 Y CA -1.184 56.910 58.100 -0.011 0.000 1.302 7 Y CB 0.008 38.460 38.460 -0.014 0.000 1.314 7 Y HN 0.872 nan 8.280 nan 0.000 0.509 8 V N -0.819 119.225 119.914 0.217 0.000 3.336 8 V HA 0.751 4.871 4.120 0.000 0.000 0.314 8 V C -1.020 175.159 176.094 0.142 0.000 1.088 8 V CA -1.579 60.800 62.300 0.132 0.000 1.033 8 V CB 1.459 33.326 31.823 0.073 0.000 1.181 8 V HN 0.951 nan 8.190 nan 0.000 0.449 9 K N 1.313 121.776 120.400 0.104 0.000 2.618 9 K HA 0.516 4.836 4.320 0.000 0.000 0.322 9 K C -1.567 175.078 176.600 0.075 0.000 1.267 9 K CA -0.611 55.735 56.287 0.097 0.000 1.083 9 K CB 0.358 32.922 32.500 0.106 0.000 1.386 9 K HN 0.651 nan 8.250 nan 0.000 0.509 10 L N 1.347 122.614 121.223 0.074 0.000 2.793 10 L HA 0.500 4.840 4.340 0.000 0.000 0.242 10 L C -0.425 176.474 176.870 0.049 0.000 1.315 10 L CA -1.037 53.837 54.840 0.058 0.000 1.263 10 L CB 0.928 43.022 42.059 0.059 0.000 2.076 10 L HN 0.695 nan 8.230 nan 0.000 0.575 11 Q N -0.438 119.384 119.800 0.037 0.000 2.520 11 Q HA 0.639 4.979 4.340 0.000 0.000 0.237 11 Q C -1.946 174.064 176.000 0.016 0.000 0.875 11 Q CA -0.519 55.299 55.803 0.024 0.000 1.028 11 Q CB 1.383 30.133 28.738 0.021 0.000 1.534 11 Q HN 0.251 nan 8.270 nan 0.000 0.471 12 V N 0.517 120.436 119.914 0.007 0.000 3.188 12 V HA 0.855 4.975 4.120 0.000 0.000 0.305 12 V C -0.198 175.888 176.094 -0.013 0.000 1.232 12 V CA -0.737 61.564 62.300 0.001 0.000 1.043 12 V CB 2.042 33.869 31.823 0.006 0.000 1.068 12 V HN 0.975 nan 8.190 nan 0.000 0.439 13 A N 1.028 123.840 122.820 -0.015 0.000 2.561 13 A HA 0.433 4.753 4.320 0.000 0.000 0.251 13 A C 1.421 178.983 177.584 -0.036 0.000 1.062 13 A CA 0.644 52.667 52.037 -0.024 0.000 0.761 13 A CB -0.022 18.967 19.000 -0.019 0.000 0.986 13 A HN 1.753 nan 8.150 nan 0.000 0.510 14 A N 2.594 125.384 122.820 -0.050 0.000 2.248 14 A HA 0.214 4.534 4.320 0.000 0.000 0.210 14 A C 1.792 179.333 177.584 -0.071 0.000 1.174 14 A CA 1.635 53.628 52.037 -0.073 0.000 0.750 14 A CB -0.390 18.555 19.000 -0.092 0.000 0.780 14 A HN 1.309 nan 8.150 nan 0.000 0.478 15 G N -2.329 106.440 108.800 -0.051 0.000 2.762 15 G HA2 0.242 4.202 3.960 0.000 0.000 0.209 15 G HA3 0.242 4.202 3.960 0.000 0.000 0.209 15 G C 0.632 175.512 174.900 -0.033 0.000 1.134 15 G CA -0.124 44.950 45.100 -0.044 0.000 0.781 15 G HN 0.301 nan 8.290 nan 0.000 0.528 16 M N 2.436 122.020 119.600 -0.027 0.000 2.923 16 M HA 0.586 5.066 4.480 0.000 0.000 0.311 16 M C 0.880 177.172 176.300 -0.013 0.000 1.376 16 M CA -0.813 54.477 55.300 -0.016 0.000 1.468 16 M CB 0.366 32.960 32.600 -0.010 0.000 1.151 16 M HN 0.173 nan 8.290 nan 0.000 0.517 17 A N 2.995 125.806 122.820 -0.015 0.000 1.983 17 A HA 0.031 4.352 4.320 0.000 0.000 0.207 17 A C 1.684 179.278 177.584 0.016 0.000 1.412 17 A CA 0.770 52.802 52.037 -0.008 0.000 0.750 17 A CB -0.315 18.664 19.000 -0.035 0.000 1.047 17 A HN 0.608 nan 8.150 nan 0.000 0.504 18 N N 0.987 119.694 118.700 0.013 0.000 2.073 18 N HA -0.101 4.639 4.740 0.000 0.000 0.199 18 N C -1.468 174.058 175.510 0.026 0.000 1.023 18 N CA 2.062 55.124 53.050 0.022 0.000 0.880 18 N CB -1.391 37.104 38.487 0.014 0.000 1.052 18 N HN 0.326 nan 8.380 nan 0.000 0.449 19 P HA 0.005 nan 4.420 nan 0.000 0.286 19 P C 0.627 177.941 177.300 0.024 0.000 1.278 19 P CA 0.008 63.119 63.100 0.018 0.000 0.785 19 P CB 0.157 31.865 31.700 0.013 0.000 1.269 20 S N -0.855 114.856 115.700 0.019 0.000 2.427 20 S HA 0.080 4.550 4.470 0.000 0.000 0.224 20 S C -0.927 173.685 174.600 0.020 0.000 1.047 20 S CA 0.523 58.735 58.200 0.019 0.000 0.953 20 S CB -1.850 61.358 63.200 0.012 0.000 0.824 20 S HN 0.265 nan 8.310 nan 0.000 0.502 21 P HA -0.045 nan 4.420 nan 0.000 0.216 21 P C -1.522 175.792 177.300 0.024 0.000 1.153 21 P CA 1.162 64.272 63.100 0.017 0.000 0.858 21 P CB -1.062 30.646 31.700 0.013 0.000 0.789 22 P HA -0.065 nan 4.420 nan 0.000 0.239 22 P C 1.167 178.504 177.300 0.063 0.000 1.302 22 P CA 0.645 63.768 63.100 0.039 0.000 0.676 22 P CB -0.712 31.008 31.700 0.034 0.000 1.093 23 V N -3.088 116.888 119.914 0.103 0.000 4.519 23 V HA 0.414 4.534 4.120 0.000 0.000 0.264 23 V C 1.687 177.845 176.094 0.105 0.000 0.975 23 V CA 0.506 62.906 62.300 0.168 0.000 0.704 23 V CB -1.631 30.433 31.823 0.401 0.000 1.119 23 V HN 0.890 nan 8.190 nan 0.000 0.345 24 G N -0.133 108.724 108.800 0.094 0.000 2.677 24 G HA2 -0.277 3.683 3.960 0.000 0.000 0.321 24 G HA3 -0.277 3.683 3.960 0.000 0.000 0.321 24 G C -0.933 173.953 174.900 -0.024 0.000 1.181 24 G CA 0.561 45.666 45.100 0.008 0.000 0.965 24 G HN 0.804 nan 8.290 nan 0.000 0.548 25 P HA 0.220 nan 4.420 nan 0.000 0.234 25 P C 1.352 178.647 177.300 -0.009 0.000 1.162 25 P CA 2.203 65.297 63.100 -0.011 0.000 0.759 25 P CB -0.237 31.463 31.700 -0.001 0.000 0.813 26 A N 0.090 122.909 122.820 -0.003 0.000 1.941 26 A HA 0.062 4.382 4.320 0.000 0.000 0.214 26 A C 1.395 178.971 177.584 -0.012 0.000 1.368 26 A CA 0.690 52.729 52.037 0.003 0.000 0.651 26 A CB -1.077 17.937 19.000 0.023 0.000 1.064 26 A HN 0.194 nan 8.150 nan 0.000 0.492 27 L N -0.793 120.417 121.223 -0.022 0.000 2.653 27 L HA 0.469 4.809 4.340 0.000 0.000 0.232 27 L C 1.322 178.121 176.870 -0.118 0.000 1.169 27 L CA 0.207 55.015 54.840 -0.054 0.000 0.951 27 L CB -1.330 40.705 42.059 -0.041 0.000 1.181 27 L HN 0.197 nan 8.230 nan 0.000 0.460 28 G N -1.077 107.660 108.800 -0.105 0.000 2.937 28 G HA2 -0.072 3.888 3.960 0.000 0.000 0.160 28 G HA3 -0.072 3.888 3.960 0.000 0.000 0.160 28 G C 0.133 174.976 174.900 -0.096 0.000 1.863 28 G CA -0.395 44.630 45.100 -0.126 0.000 0.941 28 G HN 0.346 nan 8.290 nan 0.000 0.419 29 Q N 0.893 120.653 119.800 -0.066 0.000 2.290 29 Q HA -0.237 4.103 4.340 0.000 0.000 0.356 29 Q C 1.003 176.975 176.000 -0.045 0.000 1.183 29 Q CA 1.691 57.465 55.803 -0.047 0.000 1.184 29 Q CB -0.503 28.215 28.738 -0.032 0.000 1.368 29 Q HN 0.852 nan 8.270 nan 0.000 0.295 30 Q N -1.540 118.228 119.800 -0.053 0.000 2.036 30 Q HA 0.133 4.473 4.340 0.000 0.000 0.154 30 Q C 0.391 176.370 176.000 -0.036 0.000 0.671 30 Q CA 0.406 56.185 55.803 -0.040 0.000 0.878 30 Q CB 0.056 28.770 28.738 -0.039 0.000 1.138 30 Q HN 0.270 nan 8.270 nan 0.000 0.321 31 G N 0.423 109.180 108.800 -0.071 0.000 4.180 31 G HA2 0.483 4.443 3.960 0.000 0.000 0.234 31 G HA3 0.483 4.443 3.960 0.000 0.000 0.234 31 G C -1.370 173.395 174.900 -0.225 0.000 3.778 31 G CA 0.214 45.287 45.100 -0.045 0.000 0.598 31 G HN 0.346 nan 8.290 nan 0.000 0.220 32 V N 1.176 120.885 119.914 -0.341 0.000 2.623 32 V HA 0.552 4.672 4.120 0.000 0.000 0.304 32 V C -1.155 174.632 176.094 -0.512 0.000 1.054 32 V CA -1.224 60.677 62.300 -0.665 0.000 0.882 32 V CB 2.057 33.490 31.823 -0.649 0.000 1.002 32 V HN 0.402 nan 8.190 nan 0.000 0.424 33 N N 4.436 122.792 118.700 -0.575 0.000 2.372 33 N HA 0.515 5.255 4.740 0.000 0.000 0.291 33 N C -0.860 174.545 175.510 -0.174 0.000 1.024 33 N CA -0.594 52.326 53.050 -0.217 0.000 0.873 33 N CB 2.459 40.976 38.487 0.050 0.000 1.206 33 N HN 0.432 nan 8.380 nan 0.000 0.486 34 I N 2.746 123.275 120.570 -0.069 0.000 2.322 34 I HA 0.236 4.406 4.170 0.000 0.000 0.292 34 I C 0.871 177.072 176.117 0.139 0.000 1.060 34 I CA 0.321 61.672 61.300 0.084 0.000 1.309 34 I CB 0.254 38.311 38.000 0.094 0.000 1.415 34 I HN 0.712 nan 8.210 nan 0.000 0.492 35 M N 4.484 124.211 119.600 0.211 0.000 1.466 35 M HA 0.009 4.489 4.480 0.000 0.000 0.387 35 M C 0.708 177.123 176.300 0.190 0.000 2.209 35 M CA -0.079 55.323 55.300 0.170 0.000 0.619 35 M CB 0.228 32.916 32.600 0.147 0.000 2.960 35 M HN 0.416 nan 8.290 nan 0.000 0.647 36 E N 1.455 121.789 120.200 0.224 0.000 2.516 36 E HA -0.110 4.240 4.350 0.000 0.000 0.199 36 E C 1.168 177.934 176.600 0.276 0.000 1.069 36 E CA 0.746 57.287 56.400 0.235 0.000 0.876 36 E CB -0.570 29.291 29.700 0.267 0.000 0.843 36 E HN 0.610 nan 8.360 nan 0.000 0.530 37 F N 1.309 121.335 119.950 0.126 0.000 2.558 37 F HA -0.017 4.510 4.527 0.000 0.000 0.298 37 F C 1.634 177.464 175.800 0.051 0.000 1.119 37 F CA 1.130 59.163 58.000 0.055 0.000 1.451 37 F CB 0.132 39.138 39.000 0.009 0.000 1.091 37 F HN 0.228 nan 8.300 nan 0.000 0.563 38 C N -2.610 116.620 119.300 -0.116 0.000 3.911 38 C HA 0.436 4.896 4.460 0.000 0.000 0.318 38 C C 1.576 176.526 174.990 -0.068 0.000 1.643 38 C CA -0.553 58.341 59.018 -0.206 0.000 1.845 38 C CB -0.628 27.002 27.740 -0.182 0.000 2.981 38 C HN 0.266 nan 8.230 nan 0.000 0.656 39 K N 2.077 122.483 120.400 0.011 0.000 2.312 39 K HA 0.472 4.792 4.320 0.000 0.000 0.230 39 K C 2.159 178.771 176.600 0.020 0.000 1.048 39 K CA 0.972 57.270 56.287 0.019 0.000 0.938 39 K CB -0.284 32.247 32.500 0.052 0.000 1.139 39 K HN 0.179 nan 8.250 nan 0.000 0.461 40 A N 0.472 123.335 122.820 0.071 0.000 2.209 40 A HA -0.056 4.264 4.320 0.000 0.000 0.212 40 A C 1.584 179.222 177.584 0.091 0.000 1.158 40 A CA 0.851 52.935 52.037 0.078 0.000 0.742 40 A CB -0.441 18.629 19.000 0.117 0.000 0.790 40 A HN 0.399 nan 8.150 nan 0.000 0.472 41 F N -0.074 119.801 119.950 -0.124 0.000 2.714 41 F HA 0.199 4.726 4.527 0.000 0.000 0.294 41 F C 1.543 177.191 175.800 -0.252 0.000 1.120 41 F CA 0.591 58.430 58.000 -0.268 0.000 1.398 41 F CB 0.092 38.739 39.000 -0.588 0.000 1.120 41 F HN 0.240 nan 8.300 nan 0.000 0.589 42 N N 0.561 119.096 118.700 -0.276 0.000 2.422 42 N HA 0.054 4.794 4.740 0.000 0.000 0.181 42 N C 1.661 177.028 175.510 -0.239 0.000 1.080 42 N CA 0.886 53.746 53.050 -0.317 0.000 0.893 42 N CB 0.200 38.567 38.487 -0.200 0.000 0.973 42 N HN 0.345 nan 8.380 nan 0.000 0.456 43 A N 0.237 122.953 122.820 -0.173 0.000 2.072 43 A HA 0.014 4.334 4.320 0.000 0.000 0.216 43 A C 2.129 179.625 177.584 -0.146 0.000 1.156 43 A CA 0.628 52.593 52.037 -0.120 0.000 0.701 43 A CB -0.151 18.814 19.000 -0.057 0.000 0.816 43 A HN 0.042 nan 8.150 nan 0.000 0.458 44 K N -0.238 120.028 120.400 -0.224 0.000 2.167 44 K HA -0.047 4.273 4.320 0.000 0.000 0.203 44 K C 1.631 178.036 176.600 -0.325 0.000 1.052 44 K CA 1.476 57.616 56.287 -0.244 0.000 0.956 44 K CB -0.388 31.951 32.500 -0.268 0.000 0.735 44 K HN 0.368 nan 8.250 nan 0.000 0.451 45 T N 1.722 116.012 114.554 -0.440 0.000 2.915 45 T HA -0.085 4.265 4.350 0.000 0.000 0.269 45 T C 0.861 175.436 174.700 -0.209 0.000 1.071 45 T CA 1.353 63.239 62.100 -0.356 0.000 1.132 45 T CB -0.030 68.609 68.868 -0.380 0.000 0.878 45 T HN 0.259 nan 8.240 nan 0.000 0.479 46 D N 0.643 120.939 120.400 -0.173 0.000 2.213 46 D HA 0.072 4.712 4.640 0.000 0.000 0.205 46 D C 1.580 177.826 176.300 -0.090 0.000 0.961 46 D CA 0.625 54.557 54.000 -0.114 0.000 0.853 46 D CB -0.077 40.667 40.800 -0.093 0.000 0.967 46 D HN 0.209 nan 8.370 nan 0.000 0.496 47 S N 0.118 115.760 115.700 -0.095 0.000 2.618 47 S HA 0.200 4.670 4.470 0.000 0.000 0.242 47 S C 1.561 176.123 174.600 -0.064 0.000 0.972 47 S CA -0.239 57.921 58.200 -0.066 0.000 1.004 47 S CB -0.042 63.129 63.200 -0.050 0.000 0.778 47 S HN 0.403 nan 8.310 nan 0.000 0.459 48 I N -1.390 119.132 120.570 -0.080 0.000 4.079 48 I HA 0.450 4.620 4.170 0.000 0.000 0.276 48 I C -0.264 175.817 176.117 -0.060 0.000 1.146 48 I CA -0.522 60.738 61.300 -0.067 0.000 1.324 48 I CB 0.548 38.498 38.000 -0.083 0.000 1.638 48 I HN 0.123 nan 8.210 nan 0.000 0.436 49 E N 1.919 122.074 120.200 -0.074 0.000 2.354 49 E HA 0.445 4.795 4.350 0.000 0.000 0.283 49 E C -1.456 175.104 176.600 -0.067 0.000 0.938 49 E CA -0.949 55.414 56.400 -0.061 0.000 0.777 49 E CB 1.971 31.639 29.700 -0.054 0.000 1.222 49 E HN -0.023 nan 8.360 nan 0.000 0.423 50 K N 2.031 122.399 120.400 -0.053 0.000 2.606 50 K HA 0.416 4.736 4.320 0.000 0.000 0.196 50 K C -0.469 176.106 176.600 -0.042 0.000 1.048 50 K CA -0.324 55.932 56.287 -0.052 0.000 1.017 50 K CB 1.264 33.737 32.500 -0.046 0.000 1.413 50 K HN 0.866 nan 8.250 nan 0.000 0.568 51 G N 1.653 110.427 108.800 -0.043 0.000 3.487 51 G HA2 0.228 4.188 3.960 0.000 0.000 0.235 51 G HA3 0.228 4.188 3.960 0.000 0.000 0.235 51 G C -1.337 173.544 174.900 -0.033 0.000 3.868 51 G CA -0.644 44.435 45.100 -0.035 0.000 0.522 51 G HN 0.278 nan 8.290 nan 0.000 0.295 52 L N -0.703 120.497 121.223 -0.038 0.000 4.947 52 L HA 0.389 4.729 4.340 0.000 0.000 0.232 52 L C -2.547 174.296 176.870 -0.045 0.000 1.064 52 L CA -0.543 54.276 54.840 -0.035 0.000 0.907 52 L CB 0.752 42.794 42.059 -0.029 0.000 1.524 52 L HN 0.083 nan 8.230 nan 0.000 0.332 53 P HA 0.346 nan 4.420 nan 0.000 0.266 53 P C -0.983 176.286 177.300 -0.053 0.000 1.193 53 P CA 0.327 63.399 63.100 -0.047 0.000 0.770 53 P CB 0.291 31.972 31.700 -0.031 0.000 0.836 54 I N 4.451 124.976 120.570 -0.075 0.000 2.406 54 I HA 0.331 4.501 4.170 0.000 0.000 0.290 54 I C -1.821 174.266 176.117 -0.049 0.000 0.999 54 I CA -2.332 58.919 61.300 -0.082 0.000 1.124 54 I CB 1.193 39.097 38.000 -0.160 0.000 1.289 54 I HN 0.292 nan 8.210 nan 0.000 0.441 55 P HA 0.129 nan 4.420 nan 0.000 0.272 55 P C -0.873 176.499 177.300 0.120 0.000 1.248 55 P CA -0.171 62.959 63.100 0.051 0.000 0.799 55 P CB 1.211 32.950 31.700 0.065 0.000 0.997 56 V N -0.073 119.925 119.914 0.139 0.000 2.971 56 V HA 0.455 4.575 4.120 0.000 0.000 0.309 56 V C -0.242 175.941 176.094 0.147 0.000 1.130 56 V CA -0.611 61.796 62.300 0.179 0.000 0.964 56 V CB 2.315 34.176 31.823 0.064 0.000 1.029 56 V HN 0.372 nan 8.190 nan 0.000 0.427 57 V N 5.203 125.190 119.914 0.122 0.000 3.165 57 V HA 0.763 4.883 4.120 0.000 0.000 0.307 57 V C -0.467 175.768 176.094 0.235 0.000 1.281 57 V CA -0.958 61.429 62.300 0.145 0.000 1.056 57 V CB 2.048 33.920 31.823 0.082 0.000 1.178 57 V HN 0.835 nan 8.190 nan 0.000 0.475 58 I N -0.121 120.439 120.570 -0.018 0.000 2.560 58 I HA 0.184 4.354 4.170 0.000 0.000 0.301 58 I C -1.571 174.428 176.117 -0.196 0.000 1.842 58 I CA 0.066 61.272 61.300 -0.157 0.000 1.087 58 I CB 1.856 39.682 38.000 -0.290 0.000 1.659 58 I HN 0.769 nan 8.210 nan 0.000 0.514 59 T N 5.057 119.509 114.554 -0.170 0.000 2.991 59 T HA 0.354 4.704 4.350 0.000 0.000 0.303 59 T C -0.456 173.955 174.700 -0.482 0.000 1.015 59 T CA -0.494 61.460 62.100 -0.242 0.000 1.007 59 T CB 2.413 71.082 68.868 -0.332 0.000 1.034 59 T HN 0.202 nan 8.240 nan 0.000 0.446 60 V N 4.697 124.510 119.914 -0.168 0.000 2.540 60 V HA 0.132 4.252 4.120 0.000 0.000 0.297 60 V C -0.256 175.558 176.094 -0.467 0.000 1.024 60 V CA 0.779 62.925 62.300 -0.257 0.000 1.105 60 V CB -0.605 31.217 31.823 -0.003 0.000 0.938 60 V HN 0.788 nan 8.190 nan 0.000 0.482 61 Y N 3.199 123.347 120.300 -0.254 0.000 2.502 61 Y HA 0.646 5.196 4.550 0.000 0.000 0.106 61 Y C 1.469 177.265 175.900 -0.174 0.000 0.968 61 Y CA 0.265 58.253 58.100 -0.186 0.000 1.766 61 Y CB -0.715 37.620 38.460 -0.208 0.000 1.112 61 Y HN 0.530 nan 8.280 nan 0.000 0.272 62 A N 0.188 123.026 122.820 0.031 0.000 3.187 62 A HA 0.119 4.439 4.320 0.000 0.000 0.172 62 A C -0.437 177.096 177.584 -0.085 0.000 1.530 62 A CA 0.939 52.955 52.037 -0.036 0.000 0.741 62 A CB -0.828 18.147 19.000 -0.041 0.000 1.079 62 A HN 0.529 nan 8.150 nan 0.000 0.486 63 D N 0.410 120.756 120.400 -0.090 0.000 2.461 63 D HA 0.481 5.121 4.640 0.000 0.000 0.240 63 D C -1.071 175.160 176.300 -0.114 0.000 1.094 63 D CA -0.074 53.873 54.000 -0.088 0.000 0.868 63 D CB 0.749 41.521 40.800 -0.047 0.000 1.062 63 D HN 0.389 nan 8.370 nan 0.000 0.530 64 R N 0.477 120.872 120.500 -0.176 0.000 2.983 64 R HA -0.130 4.210 4.340 0.000 0.000 0.272 64 R C -0.725 175.432 176.300 -0.238 0.000 0.926 64 R CA 0.317 56.321 56.100 -0.159 0.000 0.667 64 R CB -1.761 28.528 30.300 -0.018 0.000 1.540 64 R HN 0.304 nan 8.270 nan 0.000 0.467 65 S N 1.673 117.011 115.700 -0.603 0.000 2.584 65 S HA 0.637 5.107 4.470 0.000 0.000 0.282 65 S C -1.451 172.734 174.600 -0.693 0.000 1.138 65 S CA -0.841 57.118 58.200 -0.402 0.000 0.987 65 S CB 0.705 63.813 63.200 -0.153 0.000 1.137 65 S HN 0.295 nan 8.310 nan 0.000 0.457 66 F N 2.338 122.216 119.950 -0.120 0.000 2.539 66 F HA 0.477 5.004 4.527 0.000 0.000 0.318 66 F C 0.545 175.969 175.800 -0.626 0.000 1.135 66 F CA -0.624 57.156 58.000 -0.367 0.000 0.915 66 F CB 2.418 41.177 39.000 -0.401 0.000 1.176 66 F HN 0.310 nan 8.300 nan 0.000 0.440 67 T N 3.827 118.282 114.554 -0.165 0.000 2.829 67 T HA 0.627 4.977 4.350 0.000 0.000 0.282 67 T C -0.452 173.925 174.700 -0.538 0.000 0.990 67 T CA -0.338 61.539 62.100 -0.372 0.000 1.028 67 T CB 0.646 69.531 68.868 0.028 0.000 0.951 67 T HN 0.236 nan 8.240 nan 0.000 0.460 68 F N 0.771 120.699 119.950 -0.035 0.000 2.535 68 F HA 0.777 5.304 4.527 0.000 0.000 0.367 68 F C 0.443 176.237 175.800 -0.010 0.000 1.096 68 F CA -1.266 56.663 58.000 -0.119 0.000 1.088 68 F CB 0.861 39.645 39.000 -0.359 0.000 1.387 68 F HN 0.264 nan 8.300 nan 0.000 0.494 69 V N 0.824 120.876 119.914 0.230 0.000 3.333 69 V HA 0.199 4.319 4.120 0.000 0.000 0.288 69 V C -0.866 175.326 176.094 0.164 0.000 0.895 69 V CA -0.155 62.245 62.300 0.167 0.000 1.226 69 V CB 0.224 32.100 31.823 0.087 0.000 0.873 69 V HN 0.818 nan 8.190 nan 0.000 0.492 70 T N 6.228 120.913 114.554 0.217 0.000 2.853 70 T HA 0.283 4.633 4.350 0.000 0.000 0.298 70 T C 0.538 175.294 174.700 0.094 0.000 0.978 70 T CA 0.509 62.707 62.100 0.164 0.000 1.152 70 T CB 0.832 69.796 68.868 0.160 0.000 0.914 70 T HN 0.903 nan 8.240 nan 0.000 0.539 71 K N 1.917 122.360 120.400 0.072 0.000 3.169 71 K HA 0.564 4.884 4.320 0.000 0.000 0.251 71 K C 0.233 176.851 176.600 0.031 0.000 0.992 71 K CA -0.769 55.547 56.287 0.049 0.000 1.643 71 K CB 0.171 32.702 32.500 0.050 0.000 2.979 71 K HN 0.406 nan 8.250 nan 0.000 0.905 72 T N 2.525 117.095 114.554 0.027 0.000 2.792 72 T HA 0.372 4.722 4.350 0.000 0.000 0.280 72 T C -2.553 172.157 174.700 0.016 0.000 0.990 72 T CA -2.250 59.859 62.100 0.015 0.000 0.960 72 T CB 1.031 69.906 68.868 0.012 0.000 0.939 72 T HN 0.363 nan 8.240 nan 0.000 0.439 73 P HA 0.238 nan 4.420 nan 0.000 0.269 73 P C -2.706 174.600 177.300 0.010 0.000 1.217 73 P CA -1.190 61.916 63.100 0.009 0.000 0.783 73 P CB -0.721 30.978 31.700 -0.001 0.000 0.898 74 P HA 0.004 nan 4.420 nan 0.000 0.261 74 P C 0.413 177.717 177.300 0.007 0.000 1.183 74 P CA 0.434 63.541 63.100 0.011 0.000 0.761 74 P CB 0.027 31.735 31.700 0.012 0.000 0.785 75 A N 3.689 126.514 122.820 0.007 0.000 2.251 75 A HA 0.231 4.551 4.320 0.000 0.000 0.209 75 A C 1.817 179.404 177.584 0.005 0.000 1.187 75 A CA 1.060 53.099 52.037 0.005 0.000 0.823 75 A CB -0.673 18.330 19.000 0.005 0.000 0.846 75 A HN 0.518 nan 8.150 nan 0.000 0.486 76 A N -0.278 122.546 122.820 0.006 0.000 2.030 76 A HA 0.199 4.519 4.320 0.000 0.000 0.215 76 A C 1.788 179.374 177.584 0.005 0.000 1.164 76 A CA 1.300 53.340 52.037 0.006 0.000 0.697 76 A CB -0.450 18.555 19.000 0.008 0.000 0.827 76 A HN 1.078 nan 8.150 nan 0.000 0.457 77 V N -2.929 116.988 119.914 0.005 0.000 3.596 77 V HA 0.299 4.419 4.120 0.000 0.000 0.289 77 V C 1.463 177.558 176.094 0.001 0.000 1.336 77 V CA 0.455 62.757 62.300 0.003 0.000 1.137 77 V CB -0.468 31.357 31.823 0.004 0.000 0.966 77 V HN 0.370 nan 8.190 nan 0.000 0.428 78 L N -0.396 120.827 121.223 0.000 0.000 2.202 78 L HA 0.238 4.578 4.340 0.000 0.000 0.205 78 L C 2.015 178.884 176.870 -0.002 0.000 1.083 78 L CA 0.851 55.690 54.840 -0.002 0.000 0.790 78 L CB -0.073 41.985 42.059 -0.002 0.000 0.942 78 L HN 0.297 nan 8.230 nan 0.000 0.452 79 L N 0.294 121.517 121.223 -0.001 0.000 2.737 79 L HA -0.070 4.270 4.340 0.000 0.000 0.246 79 L C 1.367 178.237 176.870 -0.001 0.000 1.153 79 L CA 0.395 55.235 54.840 -0.001 0.000 0.920 79 L CB -0.506 41.553 42.059 0.000 0.000 1.090 79 L HN 0.194 nan 8.230 nan 0.000 0.430 80 K N 1.384 121.783 120.400 -0.001 0.000 2.569 80 K HA -0.030 4.290 4.320 0.000 0.000 0.193 80 K C 0.748 177.347 176.600 -0.002 0.000 1.026 80 K CA 0.392 56.678 56.287 -0.001 0.000 1.093 80 K CB 0.053 32.552 32.500 -0.001 0.000 0.849 80 K HN 0.405 nan 8.250 nan 0.000 0.509 81 K N -1.988 118.410 120.400 -0.003 0.000 2.817 81 K HA 0.275 4.595 4.320 0.000 0.000 0.183 81 K C 0.281 176.879 176.600 -0.003 0.000 1.145 81 K CA -0.162 56.123 56.287 -0.004 0.000 1.114 81 K CB 0.955 33.452 32.500 -0.005 0.000 0.767 81 K HN -0.048 nan 8.250 nan 0.000 0.453 82 A N 0.486 123.305 122.820 -0.002 0.000 2.465 82 A HA 0.694 5.014 4.320 0.000 0.000 0.255 82 A C 1.260 178.843 177.584 -0.002 0.000 1.274 82 A CA 0.523 52.559 52.037 -0.002 0.000 0.920 82 A CB 0.205 19.204 19.000 -0.002 0.000 1.033 82 A HN 0.483 nan 8.150 nan 0.000 0.516 83 A N -2.941 119.878 122.820 -0.002 0.000 1.480 83 A HA 0.503 4.823 4.320 0.000 0.000 0.207 83 A C 1.297 178.879 177.584 -0.002 0.000 1.923 83 A CA 1.001 53.037 52.037 -0.002 0.000 1.531 83 A CB -0.389 18.611 19.000 -0.001 0.000 1.476 83 A HN 1.603 nan 8.150 nan 0.000 0.317 84 G N 0.028 108.827 108.800 -0.002 0.000 3.732 84 G HA2 0.150 4.110 3.960 0.000 0.000 0.220 84 G HA3 0.150 4.110 3.960 0.000 0.000 0.220 84 G C 0.270 175.169 174.900 -0.002 0.000 0.903 84 G CA -0.023 45.075 45.100 -0.002 0.000 0.896 84 G HN 1.278 nan 8.290 nan 0.000 0.685 85 I N -0.337 120.232 120.570 -0.001 0.000 2.710 85 I HA 0.369 4.539 4.170 0.000 0.000 0.286 85 I C 0.610 176.726 176.117 -0.001 0.000 1.181 85 I CA -0.006 61.294 61.300 -0.001 0.000 1.430 85 I CB 0.880 38.879 38.000 -0.001 0.000 1.367 85 I HN -0.023 nan 8.210 nan 0.000 0.577 86 K N 5.718 126.117 120.400 -0.001 0.000 2.480 86 K HA 0.207 4.527 4.320 0.000 0.000 0.241 86 K C -0.189 176.410 176.600 -0.001 0.000 1.261 86 K CA 0.161 56.447 56.287 -0.001 0.000 1.193 86 K CB -0.249 32.250 32.500 -0.001 0.000 1.598 86 K HN 1.013 nan 8.250 nan 0.000 0.278 87 S N -0.671 115.028 115.700 -0.001 0.000 3.701 87 S HA -0.181 4.289 4.470 0.000 0.000 0.633 87 S C 0.490 175.090 174.600 0.000 0.000 2.263 87 S CA 0.056 58.256 58.200 -0.000 0.000 2.658 87 S CB -1.340 61.861 63.200 -0.000 0.000 0.323 87 S HN 0.830 nan 8.310 nan 0.000 1.605 88 G N 0.870 109.671 108.800 0.001 0.000 2.559 88 G HA2 0.375 4.335 3.960 0.000 0.000 0.235 88 G HA3 0.375 4.335 3.960 0.000 0.000 0.235 88 G C 0.963 175.864 174.900 0.001 0.000 1.266 88 G CA 0.448 45.549 45.100 0.002 0.000 0.847 88 G HN 1.473 nan 8.290 nan 0.000 0.583 89 S N 0.233 115.934 115.700 0.002 0.000 2.517 89 S HA 0.314 4.784 4.470 0.000 0.000 0.214 89 S C 2.042 176.643 174.600 0.002 0.000 0.991 89 S CA 0.829 59.030 58.200 0.001 0.000 0.906 89 S CB 0.128 63.329 63.200 0.001 0.000 0.789 89 S HN 2.215 nan 8.310 nan 0.000 0.513 90 G N 2.208 111.009 108.800 0.002 0.000 3.078 90 G HA2 -0.332 3.628 3.960 0.000 0.000 0.227 90 G HA3 -0.332 3.628 3.960 0.000 0.000 0.227 90 G C 0.048 174.949 174.900 0.002 0.000 1.306 90 G CA 0.360 45.462 45.100 0.002 0.000 0.841 90 G HN 0.583 nan 8.290 nan 0.000 0.530 91 K N 2.422 122.823 120.400 0.002 0.000 2.349 91 K HA 0.407 4.727 4.320 0.000 0.000 0.289 91 K C -2.553 174.048 176.600 0.002 0.000 1.064 91 K CA -1.371 54.917 56.287 0.002 0.000 0.947 91 K CB 1.250 33.751 32.500 0.002 0.000 1.007 91 K HN 0.119 nan 8.250 nan 0.000 0.478 92 P HA 0.005 nan 4.420 nan 0.000 0.256 92 P C -0.359 176.943 177.300 0.002 0.000 1.688 92 P CA 0.297 63.399 63.100 0.003 0.000 1.162 92 P CB -0.170 31.531 31.700 0.003 0.000 1.870 93 N N 1.084 119.786 118.700 0.002 0.000 2.948 93 N HA -0.203 4.537 4.740 0.000 0.000 0.239 93 N C 0.954 176.465 175.510 0.002 0.000 0.954 93 N CA 0.344 53.395 53.050 0.002 0.000 0.941 93 N CB -0.472 38.016 38.487 0.002 0.000 1.101 93 N HN 0.237 nan 8.380 nan 0.000 0.579 94 K N 0.219 120.620 120.400 0.002 0.000 2.097 94 K HA -0.107 4.213 4.320 0.000 0.000 0.206 94 K C 0.849 177.450 176.600 0.001 0.000 1.049 94 K CA 1.476 57.764 56.287 0.001 0.000 0.933 94 K CB -0.057 32.444 32.500 0.001 0.000 0.717 94 K HN 0.307 nan 8.250 nan 0.000 0.442 95 D N -0.737 119.663 120.400 0.001 0.000 2.589 95 D HA 0.129 4.769 4.640 0.000 0.000 0.268 95 D C -0.267 176.034 176.300 0.001 0.000 1.182 95 D CA -0.317 53.684 54.000 0.001 0.000 1.087 95 D CB 0.877 41.678 40.800 0.001 0.000 1.186 95 D HN -0.336 nan 8.370 nan 0.000 0.620 96 K N -0.273 120.128 120.400 0.001 0.000 2.792 96 K HA 0.314 4.634 4.320 0.000 0.000 0.207 96 K C 0.513 177.113 176.600 0.001 0.000 1.103 96 K CA -0.021 56.266 56.287 0.001 0.000 1.048 96 K CB 0.065 32.565 32.500 0.001 0.000 0.777 96 K HN 0.185 nan 8.250 nan 0.000 0.468 97 V N 0.118 120.032 119.914 0.001 0.000 2.370 97 V HA -0.196 3.924 4.120 0.000 0.000 0.252 97 V C 1.348 177.443 176.094 0.001 0.000 1.068 97 V CA 1.841 64.142 62.300 0.001 0.000 1.061 97 V CB -0.849 30.975 31.823 0.001 0.000 0.656 97 V HN 0.553 nan 8.190 nan 0.000 0.455 98 G N 1.461 110.262 108.800 0.001 0.000 2.254 98 G HA2 0.229 4.189 3.960 0.000 0.000 0.253 98 G HA3 0.229 4.189 3.960 0.000 0.000 0.253 98 G C -0.062 174.838 174.900 0.001 0.000 1.246 98 G CA 0.049 45.149 45.100 0.001 0.000 0.946 98 G HN 0.249 nan 8.290 nan 0.000 0.474 99 K N 3.282 123.682 120.400 0.000 0.000 2.705 99 K HA 0.250 4.570 4.320 0.000 0.000 0.238 99 K C -0.884 175.716 176.600 -0.000 0.000 0.996 99 K CA -0.541 55.746 56.287 0.000 0.000 1.007 99 K CB 1.549 34.049 32.500 -0.000 0.000 1.206 99 K HN 0.287 nan 8.250 nan 0.000 0.488 100 I N 1.874 122.444 120.570 0.000 0.000 2.433 100 I HA 0.239 4.409 4.170 0.000 0.000 0.292 100 I C 0.907 177.024 176.117 -0.000 0.000 1.001 100 I CA -0.824 60.475 61.300 -0.000 0.000 1.119 100 I CB 1.616 39.616 38.000 0.000 0.000 1.289 100 I HN 0.399 nan 8.210 nan 0.000 0.438 101 S N 5.073 120.773 115.700 -0.001 0.000 2.549 101 S HA 0.167 4.637 4.470 0.000 0.000 0.283 101 S C 1.003 175.603 174.600 -0.000 0.000 1.320 101 S CA -0.407 57.793 58.200 -0.001 0.000 1.058 101 S CB 1.303 64.502 63.200 -0.001 0.000 0.882 101 S HN 0.619 nan 8.310 nan 0.000 0.498 102 R N 2.469 122.969 120.500 -0.000 0.000 2.293 102 R HA 0.025 4.365 4.340 0.000 0.000 0.219 102 R C 2.014 178.314 176.300 0.000 0.000 1.091 102 R CA 1.364 57.464 56.100 0.000 0.000 1.004 102 R CB -1.189 29.111 30.300 0.000 0.000 0.865 102 R HN 0.880 nan 8.270 nan 0.000 0.469 103 A N -0.506 122.313 122.820 -0.000 0.000 2.066 103 A HA -0.066 4.254 4.320 0.000 0.000 0.218 103 A C 1.606 179.190 177.584 -0.001 0.000 1.157 103 A CA 0.938 52.974 52.037 -0.001 0.000 0.670 103 A CB -0.089 18.911 19.000 -0.001 0.000 0.804 103 A HN 0.437 nan 8.150 nan 0.000 0.453 104 Q N -1.464 118.336 119.800 -0.001 0.000 2.247 104 Q HA 0.318 4.658 4.340 0.000 0.000 0.211 104 Q C 1.168 177.168 176.000 0.000 0.000 0.861 104 Q CA -0.114 55.688 55.803 -0.001 0.000 0.949 104 Q CB 0.374 29.111 28.738 -0.001 0.000 1.115 104 Q HN 0.626 nan 8.270 nan 0.000 0.507 105 L N 0.367 121.591 121.223 0.001 0.000 2.592 105 L HA 0.023 4.364 4.340 0.000 0.000 0.227 105 L C 1.512 178.383 176.870 0.001 0.000 1.127 105 L CA 0.560 55.400 54.840 0.001 0.000 0.884 105 L CB 0.529 42.589 42.059 0.001 0.000 1.065 105 L HN 0.074 nan 8.230 nan 0.000 0.457 106 Q N -1.348 118.453 119.800 0.001 0.000 2.210 106 Q HA -0.019 4.321 4.340 0.000 0.000 0.252 106 Q C 1.605 177.605 176.000 0.001 0.000 0.811 106 Q CA 0.354 56.158 55.803 0.001 0.000 0.953 106 Q CB 0.429 29.167 28.738 0.001 0.000 1.136 106 Q HN 0.351 nan 8.270 nan 0.000 0.491 107 E N 0.774 120.974 120.200 0.000 0.000 2.017 107 E HA -0.114 4.236 4.350 0.000 0.000 0.193 107 E C 1.311 177.910 176.600 -0.000 0.000 0.997 107 E CA 2.007 58.407 56.400 -0.001 0.000 0.804 107 E CB -0.069 29.631 29.700 -0.002 0.000 0.757 107 E HN 0.625 nan 8.360 nan 0.000 0.448 108 I N -2.463 118.107 120.570 0.000 0.000 3.806 108 I HA 0.367 4.537 4.170 0.000 0.000 0.321 108 I C 0.735 176.854 176.117 0.003 0.000 1.315 108 I CA 0.282 61.583 61.300 0.001 0.000 1.148 108 I CB 0.360 38.361 38.000 0.001 0.000 1.028 108 I HN 0.028 nan 8.210 nan 0.000 0.415 109 A N 1.110 123.932 122.820 0.002 0.000 2.749 109 A HA 0.351 4.671 4.320 0.000 0.000 0.299 109 A C 0.973 178.559 177.584 0.003 0.000 1.105 109 A CA -0.267 51.772 52.037 0.003 0.000 0.987 109 A CB 0.093 19.095 19.000 0.003 0.000 1.180 109 A HN 0.543 nan 8.150 nan 0.000 0.528 110 Q N -1.893 117.909 119.800 0.003 0.000 1.982 110 Q HA 0.061 4.401 4.340 0.000 0.000 0.208 110 Q C 0.751 176.753 176.000 0.003 0.000 0.751 110 Q CA 0.942 56.746 55.803 0.002 0.000 0.914 110 Q CB 0.793 29.532 28.738 0.001 0.000 1.207 110 Q HN 0.435 nan 8.270 nan 0.000 0.433 111 T N -0.132 114.424 114.554 0.003 0.000 3.085 111 T HA 0.193 4.543 4.350 0.000 0.000 0.241 111 T C 0.324 175.027 174.700 0.005 0.000 0.988 111 T CA 0.064 62.166 62.100 0.003 0.000 1.117 111 T CB 0.229 69.098 68.868 0.001 0.000 0.978 111 T HN -0.041 nan 8.240 nan 0.000 0.454 112 K N 2.453 122.857 120.400 0.006 0.000 2.449 112 K HA 0.477 4.797 4.320 0.000 0.000 0.237 112 K C -0.188 176.418 176.600 0.009 0.000 1.265 112 K CA -0.213 56.080 56.287 0.009 0.000 1.193 112 K CB -0.073 32.433 32.500 0.009 0.000 1.515 112 K HN 0.270 nan 8.250 nan 0.000 0.259 113 A N 0.710 123.535 122.820 0.009 0.000 3.241 113 A HA 0.498 4.818 4.320 0.000 0.000 0.198 113 A C 0.276 177.866 177.584 0.009 0.000 1.003 113 A CA -0.061 51.981 52.037 0.009 0.000 1.134 113 A CB 0.375 19.379 19.000 0.007 0.000 1.289 113 A HN 0.439 nan 8.150 nan 0.000 0.623 114 A N -0.048 122.778 122.820 0.011 0.000 1.660 114 A HA 0.308 4.628 4.320 0.000 0.000 0.204 114 A C 1.205 178.798 177.584 0.014 0.000 1.880 114 A CA 1.046 53.090 52.037 0.012 0.000 1.437 114 A CB 0.036 19.042 19.000 0.010 0.000 1.444 114 A HN 0.441 nan 8.150 nan 0.000 0.360 115 D N 0.060 120.470 120.400 0.017 0.000 2.349 115 D HA 0.142 4.782 4.640 0.000 0.000 0.215 115 D C 1.022 177.335 176.300 0.022 0.000 1.016 115 D CA 0.252 54.265 54.000 0.021 0.000 0.870 115 D CB -0.074 40.741 40.800 0.024 0.000 0.917 115 D HN 0.489 nan 8.370 nan 0.000 0.524 116 M N -0.085 119.526 119.600 0.019 0.000 2.252 116 M HA 0.247 4.727 4.480 0.000 0.000 0.208 116 M C -0.122 176.188 176.300 0.017 0.000 1.006 116 M CA -0.108 55.203 55.300 0.019 0.000 1.596 116 M CB 0.750 33.361 32.600 0.017 0.000 1.113 116 M HN -0.334 nan 8.290 nan 0.000 0.799 117 T N 0.426 114.989 114.554 0.015 0.000 3.241 117 T HA 0.415 4.765 4.350 0.000 0.000 0.387 117 T C 0.290 174.997 174.700 0.011 0.000 1.451 117 T CA -0.515 61.593 62.100 0.013 0.000 1.363 117 T CB 0.455 69.332 68.868 0.014 0.000 1.074 117 T HN 0.852 nan 8.240 nan 0.000 0.598 118 G N 0.416 109.222 108.800 0.010 0.000 2.759 118 G HA2 0.494 4.454 3.960 0.000 0.000 0.197 118 G HA3 0.494 4.454 3.960 0.000 0.000 0.197 118 G C 1.050 175.954 174.900 0.008 0.000 1.067 118 G CA 0.533 45.638 45.100 0.009 0.000 0.742 118 G HN 0.865 nan 8.290 nan 0.000 0.651 119 A N 0.520 123.345 122.820 0.008 0.000 4.453 119 A HA -0.258 4.062 4.320 0.000 0.000 0.327 119 A C 0.637 178.225 177.584 0.006 0.000 1.888 119 A CA 1.658 53.700 52.037 0.007 0.000 0.787 119 A CB -1.937 17.067 19.000 0.007 0.000 1.389 119 A HN 0.383 nan 8.150 nan 0.000 0.476 120 D N 0.091 120.495 120.400 0.006 0.000 2.371 120 D HA 0.466 5.106 4.640 0.000 0.000 0.242 120 D C 1.084 177.387 176.300 0.005 0.000 1.218 120 D CA 0.301 54.304 54.000 0.005 0.000 0.945 120 D CB 0.073 40.876 40.800 0.005 0.000 1.137 120 D HN 0.510 nan 8.370 nan 0.000 0.464 121 I N 0.548 121.120 120.570 0.004 0.000 3.616 121 I HA -0.066 4.104 4.170 0.000 0.000 0.306 121 I C 0.887 177.007 176.117 0.004 0.000 1.232 121 I CA 0.549 61.851 61.300 0.004 0.000 1.182 121 I CB -0.314 37.688 38.000 0.004 0.000 1.007 121 I HN 0.147 nan 8.210 nan 0.000 0.479 122 E N 1.255 121.458 120.200 0.004 0.000 2.364 122 E HA 0.209 4.559 4.350 0.000 0.000 0.203 122 E C 1.830 178.433 176.600 0.005 0.000 0.888 122 E CA 0.333 56.736 56.400 0.004 0.000 0.989 122 E CB 0.270 29.973 29.700 0.004 0.000 0.985 122 E HN 0.336 nan 8.360 nan 0.000 0.499 123 A N -0.098 122.726 122.820 0.006 0.000 2.379 123 A HA 0.277 4.597 4.320 0.000 0.000 0.236 123 A C 1.342 178.931 177.584 0.007 0.000 1.272 123 A CA 0.215 52.256 52.037 0.007 0.000 0.886 123 A CB -0.225 18.779 19.000 0.007 0.000 0.962 123 A HN 0.122 nan 8.150 nan 0.000 0.504 124 M N -1.693 117.911 119.600 0.007 0.000 3.049 124 M HA 0.030 4.510 4.480 0.000 0.000 0.234 124 M C 2.375 178.679 176.300 0.006 0.000 1.632 124 M CA 1.397 56.702 55.300 0.007 0.000 1.259 124 M CB -0.229 32.375 32.600 0.007 0.000 1.199 124 M HN 0.425 nan 8.290 nan 0.000 0.580 125 T N -0.122 114.435 114.554 0.005 0.000 2.614 125 T HA -0.079 4.271 4.350 0.000 0.000 0.263 125 T C 1.857 176.560 174.700 0.005 0.000 1.055 125 T CA 1.136 63.239 62.100 0.005 0.000 1.162 125 T CB -0.697 68.173 68.868 0.004 0.000 0.863 125 T HN 0.245 nan 8.240 nan 0.000 0.414 126 R N 1.376 121.879 120.500 0.005 0.000 2.170 126 R HA -0.041 4.299 4.340 0.000 0.000 0.242 126 R C 2.941 179.244 176.300 0.006 0.000 1.145 126 R CA 1.397 57.500 56.100 0.005 0.000 0.984 126 R CB -0.710 29.593 30.300 0.005 0.000 0.869 126 R HN 0.433 nan 8.270 nan 0.000 0.455 127 S N 0.892 116.596 115.700 0.006 0.000 2.387 127 S HA -0.110 4.360 4.470 0.000 0.000 0.230 127 S C 1.824 176.429 174.600 0.007 0.000 1.035 127 S CA 1.108 59.313 58.200 0.007 0.000 1.014 127 S CB -0.089 63.116 63.200 0.009 0.000 0.836 127 S HN 0.236 nan 8.310 nan 0.000 0.466 128 I N 1.274 121.848 120.570 0.007 0.000 2.876 128 I HA 0.058 4.228 4.170 0.000 0.000 0.264 128 I C 2.024 178.144 176.117 0.005 0.000 1.204 128 I CA 0.582 61.886 61.300 0.006 0.000 1.485 128 I CB -1.393 36.611 38.000 0.005 0.000 1.103 128 I HN 0.326 nan 8.210 nan 0.000 0.446 129 E N 1.437 121.639 120.200 0.005 0.000 2.150 129 E HA -0.099 4.251 4.350 0.000 0.000 0.193 129 E C 2.293 178.896 176.600 0.004 0.000 0.985 129 E CA 1.098 57.500 56.400 0.004 0.000 0.814 129 E CB -0.132 29.571 29.700 0.004 0.000 0.752 129 E HN 0.558 nan 8.360 nan 0.000 0.466 130 G N 1.202 110.005 108.800 0.005 0.000 2.430 130 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 130 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 130 G C 1.730 176.633 174.900 0.006 0.000 1.146 130 G CA 1.198 46.302 45.100 0.006 0.000 0.793 130 G HN 0.349 nan 8.290 nan 0.000 0.537 131 T N -1.949 112.609 114.554 0.006 0.000 3.160 131 T HA 0.500 4.850 4.350 0.000 0.000 0.257 131 T C 2.050 176.753 174.700 0.006 0.000 1.147 131 T CA 1.197 63.301 62.100 0.007 0.000 1.064 131 T CB 0.305 69.178 68.868 0.008 0.000 0.949 131 T HN 0.232 nan 8.240 nan 0.000 0.526 132 A N 2.033 124.856 122.820 0.005 0.000 1.920 132 A HA 0.343 4.663 4.320 0.000 0.000 0.209 132 A C 2.209 179.795 177.584 0.004 0.000 1.229 132 A CA -0.150 51.889 52.037 0.004 0.000 0.671 132 A CB -0.126 18.876 19.000 0.003 0.000 0.886 132 A HN 0.422 nan 8.150 nan 0.000 0.461 133 R N 0.632 121.134 120.500 0.004 0.000 2.391 133 R HA 0.156 4.496 4.340 0.000 0.000 0.225 133 R C 1.081 177.383 176.300 0.004 0.000 1.079 133 R CA 0.450 56.552 56.100 0.004 0.000 1.147 133 R CB -0.116 30.186 30.300 0.003 0.000 1.103 133 R HN 0.475 nan 8.270 nan 0.000 0.499 134 S N 1.182 116.885 115.700 0.004 0.000 2.357 134 S HA -0.052 4.418 4.470 0.000 0.000 0.209 134 S C 1.961 176.563 174.600 0.004 0.000 1.023 134 S CA 0.553 58.756 58.200 0.005 0.000 0.933 134 S CB -0.026 63.178 63.200 0.006 0.000 0.897 134 S HN 0.396 nan 8.310 nan 0.000 0.529 135 M N 0.982 120.584 119.600 0.004 0.000 2.279 135 M HA 0.157 4.637 4.480 0.000 0.000 0.264 135 M C 0.880 177.182 176.300 0.003 0.000 1.062 135 M CA 1.795 57.097 55.300 0.004 0.000 1.099 135 M CB -0.725 31.877 32.600 0.003 0.000 1.394 135 M HN 0.398 nan 8.290 nan 0.000 0.426 136 G N 2.005 110.806 108.800 0.003 0.000 2.867 136 G HA2 0.101 4.061 3.960 0.000 0.000 0.182 136 G HA3 0.101 4.061 3.960 0.000 0.000 0.182 136 G C -0.823 174.079 174.900 0.002 0.000 1.029 136 G CA -0.519 44.582 45.100 0.002 0.000 1.093 136 G HN 0.404 nan 8.290 nan 0.000 0.585 137 L N -0.682 120.542 121.223 0.002 0.000 2.464 137 L HA 0.936 5.276 4.340 0.000 0.000 0.264 137 L C 1.199 178.070 176.870 0.002 0.000 1.062 137 L CA -0.968 53.873 54.840 0.002 0.000 0.935 137 L CB 1.579 43.640 42.059 0.002 0.000 1.603 137 L HN 0.559 nan 8.230 nan 0.000 0.528 138 V N -2.323 117.592 119.914 0.002 0.000 3.554 138 V HA 0.809 4.929 4.120 0.000 0.000 0.309 138 V C -0.657 175.438 176.094 0.002 0.000 1.435 138 V CA -0.216 62.085 62.300 0.002 0.000 0.978 138 V CB 1.512 33.336 31.823 0.001 0.000 1.144 138 V HN 0.586 nan 8.190 nan 0.000 0.479 139 V N -2.910 117.005 119.914 0.001 0.000 3.112 139 V HA 1.023 5.143 4.120 0.000 0.000 0.310 139 V C -0.949 175.145 176.094 0.001 0.000 1.364 139 V CA -0.292 62.009 62.300 0.001 0.000 1.058 139 V CB 1.614 33.438 31.823 0.002 0.000 1.079 139 V HN 1.488 nan 8.190 nan 0.000 0.463 140 E N 0.250 120.451 120.200 0.001 0.000 2.529 140 E HA 0.238 4.588 4.350 0.000 0.000 0.334 140 E C -0.928 175.673 176.600 0.001 0.000 1.071 140 E CA -0.220 56.181 56.400 0.001 0.000 0.656 140 E CB -0.107 29.593 29.700 0.001 0.000 1.364 140 E HN 0.856 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.001 0.000 0.868 141 D CB 0.000 40.801 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683