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 3i1t_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 0.020 120.440 120.400 0.034 0.000 1.966 2 K HA 0.546 4.866 4.320 0.000 0.000 0.252 2 K C -0.149 176.472 176.600 0.035 0.000 1.033 2 K CA -0.798 55.511 56.287 0.037 0.000 1.000 2 K CB 0.847 33.376 32.500 0.049 0.000 1.778 2 K HN 0.651 nan 8.250 nan 0.000 0.750 3 K N 0.200 120.626 120.400 0.044 0.000 2.646 3 K HA 0.572 4.892 4.320 0.000 0.000 0.270 3 K C -0.813 175.810 176.600 0.038 0.000 1.026 3 K CA -0.759 55.548 56.287 0.035 0.000 1.043 3 K CB 1.028 33.551 32.500 0.039 0.000 1.383 3 K HN 0.134 nan 8.250 nan 0.000 0.513 4 V N -0.424 119.490 119.914 0.001 0.000 3.278 4 V HA 0.074 4.194 4.120 0.000 0.000 0.288 4 V C -1.736 174.249 176.094 -0.181 0.000 1.514 4 V CA -0.444 61.798 62.300 -0.097 0.000 1.051 4 V CB 2.268 33.992 31.823 -0.165 0.000 1.163 4 V HN 0.804 nan 8.190 nan 0.000 0.458 5 Q N 2.610 122.120 119.800 -0.485 0.000 2.084 5 Q HA 0.587 4.927 4.340 0.000 0.000 0.230 5 Q C 0.339 176.085 176.000 -0.423 0.000 0.806 5 Q CA 0.315 55.934 55.803 -0.307 0.000 1.083 5 Q CB 1.443 30.191 28.738 0.018 0.000 1.208 5 Q HN 1.653 nan 8.270 nan 0.000 0.462 6 A N 0.498 122.977 122.820 -0.568 0.000 2.800 6 A HA -0.227 4.093 4.320 0.000 0.000 0.292 6 A C -0.548 176.887 177.584 -0.247 0.000 1.474 6 A CA 0.711 52.545 52.037 -0.339 0.000 0.744 6 A CB -2.541 16.362 19.000 -0.162 0.000 1.044 6 A HN 0.508 nan 8.150 nan 0.000 0.489 7 Y N -1.874 118.423 120.300 -0.006 0.000 2.545 7 Y HA 0.764 5.314 4.550 0.000 0.000 0.324 7 Y C 0.923 176.822 175.900 -0.001 0.000 1.220 7 Y CA -1.140 56.953 58.100 -0.013 0.000 1.290 7 Y CB 0.026 38.477 38.460 -0.016 0.000 1.355 7 Y HN 0.869 nan 8.280 nan 0.000 0.516 8 V N -0.951 119.092 119.914 0.215 0.000 3.463 8 V HA 0.753 4.873 4.120 0.000 0.000 0.302 8 V C -1.050 175.129 176.094 0.143 0.000 1.097 8 V CA -1.606 60.773 62.300 0.132 0.000 1.003 8 V CB 1.482 33.348 31.823 0.072 0.000 1.229 8 V HN 0.952 nan 8.190 nan 0.000 0.444 9 K N 0.978 121.441 120.400 0.104 0.000 2.536 9 K HA 0.448 4.768 4.320 0.000 0.000 0.335 9 K C -1.568 175.077 176.600 0.076 0.000 1.390 9 K CA -0.556 55.791 56.287 0.099 0.000 1.083 9 K CB -0.118 32.448 32.500 0.110 0.000 1.416 9 K HN 0.645 nan 8.250 nan 0.000 0.509 10 L N 1.272 122.540 121.223 0.074 0.000 2.849 10 L HA 0.498 4.838 4.340 0.000 0.000 0.230 10 L C -0.390 176.509 176.870 0.049 0.000 1.589 10 L CA -1.002 53.872 54.840 0.058 0.000 1.664 10 L CB 0.858 42.952 42.059 0.059 0.000 2.392 10 L HN 0.657 nan 8.230 nan 0.000 0.586 11 Q N -0.443 119.380 119.800 0.038 0.000 2.520 11 Q HA 0.644 4.984 4.340 0.000 0.000 0.237 11 Q C -1.923 174.087 176.000 0.017 0.000 0.875 11 Q CA -0.523 55.295 55.803 0.025 0.000 1.028 11 Q CB 1.409 30.160 28.738 0.022 0.000 1.534 11 Q HN 0.248 nan 8.270 nan 0.000 0.471 12 V N 0.471 120.390 119.914 0.008 0.000 3.188 12 V HA 0.854 4.974 4.120 0.000 0.000 0.305 12 V C -0.228 175.859 176.094 -0.012 0.000 1.232 12 V CA -0.745 61.556 62.300 0.002 0.000 1.043 12 V CB 2.042 33.869 31.823 0.008 0.000 1.068 12 V HN 0.974 nan 8.190 nan 0.000 0.439 13 A N 1.008 123.819 122.820 -0.014 0.000 2.561 13 A HA 0.443 4.763 4.320 0.000 0.000 0.251 13 A C 1.419 178.981 177.584 -0.036 0.000 1.062 13 A CA 0.634 52.657 52.037 -0.023 0.000 0.761 13 A CB -0.007 18.982 19.000 -0.019 0.000 0.986 13 A HN 1.758 nan 8.150 nan 0.000 0.510 14 A N 2.599 125.389 122.820 -0.049 0.000 2.248 14 A HA 0.209 4.529 4.320 0.000 0.000 0.210 14 A C 1.794 179.336 177.584 -0.070 0.000 1.174 14 A CA 1.642 53.636 52.037 -0.073 0.000 0.750 14 A CB -0.401 18.544 19.000 -0.092 0.000 0.780 14 A HN 1.299 nan 8.150 nan 0.000 0.478 15 G N -2.310 106.459 108.800 -0.051 0.000 2.709 15 G HA2 0.237 4.197 3.960 0.000 0.000 0.208 15 G HA3 0.237 4.197 3.960 0.000 0.000 0.208 15 G C 0.645 175.525 174.900 -0.033 0.000 1.129 15 G CA -0.127 44.947 45.100 -0.044 0.000 0.793 15 G HN 0.306 nan 8.290 nan 0.000 0.524 16 M N 2.423 122.007 119.600 -0.026 0.000 2.923 16 M HA 0.577 5.057 4.480 0.000 0.000 0.311 16 M C 0.868 177.161 176.300 -0.012 0.000 1.376 16 M CA -0.714 54.577 55.300 -0.015 0.000 1.468 16 M CB 0.436 33.031 32.600 -0.009 0.000 1.151 16 M HN 0.176 nan 8.290 nan 0.000 0.517 17 A N 2.995 125.807 122.820 -0.013 0.000 1.969 17 A HA 0.032 4.352 4.320 0.000 0.000 0.205 17 A C 1.681 179.276 177.584 0.018 0.000 1.364 17 A CA 0.723 52.756 52.037 -0.006 0.000 0.756 17 A CB -0.278 18.702 19.000 -0.033 0.000 0.988 17 A HN 0.610 nan 8.150 nan 0.000 0.490 18 N N 1.002 119.711 118.700 0.013 0.000 2.049 18 N HA -0.095 4.645 4.740 0.000 0.000 0.198 18 N C -1.459 174.067 175.510 0.026 0.000 1.030 18 N CA 2.013 55.077 53.050 0.022 0.000 0.870 18 N CB -1.378 37.118 38.487 0.014 0.000 1.045 18 N HN 0.323 nan 8.380 nan 0.000 0.434 19 P HA 0.006 nan 4.420 nan 0.000 0.281 19 P C 0.633 177.947 177.300 0.024 0.000 1.274 19 P CA 0.008 63.119 63.100 0.018 0.000 0.794 19 P CB 0.162 31.869 31.700 0.013 0.000 1.201 20 S N -0.851 114.860 115.700 0.019 0.000 2.427 20 S HA 0.079 4.549 4.470 0.000 0.000 0.224 20 S C -0.921 173.691 174.600 0.020 0.000 1.047 20 S CA 0.526 58.737 58.200 0.019 0.000 0.953 20 S CB -1.850 61.357 63.200 0.012 0.000 0.824 20 S HN 0.262 nan 8.310 nan 0.000 0.502 21 P HA -0.045 nan 4.420 nan 0.000 0.216 21 P C -1.516 175.798 177.300 0.024 0.000 1.153 21 P CA 1.162 64.272 63.100 0.017 0.000 0.858 21 P CB -1.058 30.650 31.700 0.013 0.000 0.789 22 P HA -0.065 nan 4.420 nan 0.000 0.239 22 P C 1.166 178.504 177.300 0.063 0.000 1.302 22 P CA 0.659 63.783 63.100 0.039 0.000 0.676 22 P CB -0.723 30.998 31.700 0.035 0.000 1.093 23 V N -3.104 116.872 119.914 0.104 0.000 4.519 23 V HA 0.421 4.541 4.120 0.000 0.000 0.264 23 V C 1.689 177.844 176.094 0.103 0.000 0.975 23 V CA 0.484 62.884 62.300 0.167 0.000 0.704 23 V CB -1.609 30.457 31.823 0.404 0.000 1.119 23 V HN 0.885 nan 8.190 nan 0.000 0.345 24 G N -0.127 108.726 108.800 0.087 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 -0.927 173.957 174.900 -0.027 0.000 1.181 24 G CA 0.563 45.665 45.100 0.004 0.000 0.965 24 G HN 0.801 nan 8.290 nan 0.000 0.548 25 P HA 0.214 nan 4.420 nan 0.000 0.234 25 P C 1.367 178.661 177.300 -0.010 0.000 1.162 25 P CA 2.223 65.315 63.100 -0.012 0.000 0.759 25 P CB -0.242 31.457 31.700 -0.002 0.000 0.813 26 A N 0.075 122.893 122.820 -0.004 0.000 1.941 26 A HA 0.061 4.382 4.320 0.000 0.000 0.214 26 A C 1.379 178.955 177.584 -0.013 0.000 1.368 26 A CA 0.697 52.735 52.037 0.002 0.000 0.651 26 A CB -1.072 17.942 19.000 0.023 0.000 1.064 26 A HN 0.193 nan 8.150 nan 0.000 0.492 27 L N -0.791 120.417 121.223 -0.025 0.000 2.653 27 L HA 0.478 4.818 4.340 0.000 0.000 0.232 27 L C 1.277 178.073 176.870 -0.123 0.000 1.169 27 L CA 0.169 54.975 54.840 -0.057 0.000 0.951 27 L CB -1.285 40.748 42.059 -0.044 0.000 1.181 27 L HN 0.195 nan 8.230 nan 0.000 0.460 28 G N -1.131 107.604 108.800 -0.108 0.000 2.961 28 G HA2 -0.057 3.903 3.960 0.000 0.000 0.150 28 G HA3 -0.057 3.903 3.960 0.000 0.000 0.150 28 G C 0.111 174.954 174.900 -0.096 0.000 1.864 28 G CA -0.412 44.611 45.100 -0.128 0.000 0.992 28 G HN 0.335 nan 8.290 nan 0.000 0.458 29 Q N 0.792 120.552 119.800 -0.067 0.000 2.300 29 Q HA -0.243 4.097 4.340 0.000 0.000 0.367 29 Q C 1.005 176.978 176.000 -0.045 0.000 1.215 29 Q CA 1.694 57.468 55.803 -0.047 0.000 1.218 29 Q CB -0.537 28.181 28.738 -0.032 0.000 1.426 29 Q HN 0.858 nan 8.270 nan 0.000 0.304 30 Q N -1.745 118.023 119.800 -0.052 0.000 1.920 30 Q HA 0.131 4.471 4.340 0.000 0.000 0.150 30 Q C 0.402 176.381 176.000 -0.035 0.000 0.666 30 Q CA 0.431 56.210 55.803 -0.040 0.000 0.856 30 Q CB 0.031 28.746 28.738 -0.039 0.000 1.103 30 Q HN 0.271 nan 8.270 nan 0.000 0.309 31 G N 0.403 109.161 108.800 -0.069 0.000 4.180 31 G HA2 0.480 4.440 3.960 0.000 0.000 0.234 31 G HA3 0.480 4.440 3.960 0.000 0.000 0.234 31 G C -1.365 173.405 174.900 -0.216 0.000 3.778 31 G CA 0.215 45.290 45.100 -0.042 0.000 0.598 31 G HN 0.354 nan 8.290 nan 0.000 0.220 32 V N 1.182 120.893 119.914 -0.339 0.000 2.623 32 V HA 0.540 4.660 4.120 0.000 0.000 0.304 32 V C -1.133 174.649 176.094 -0.519 0.000 1.054 32 V CA -1.232 60.664 62.300 -0.673 0.000 0.882 32 V CB 2.023 33.454 31.823 -0.653 0.000 1.002 32 V HN 0.398 nan 8.190 nan 0.000 0.424 33 N N 4.466 122.818 118.700 -0.581 0.000 2.372 33 N HA 0.507 5.247 4.740 0.000 0.000 0.291 33 N C -0.801 174.609 175.510 -0.168 0.000 1.024 33 N CA -0.598 52.326 53.050 -0.210 0.000 0.873 33 N CB 2.415 40.942 38.487 0.067 0.000 1.206 33 N HN 0.431 nan 8.380 nan 0.000 0.486 34 I N 2.823 123.354 120.570 -0.065 0.000 2.308 34 I HA 0.214 4.384 4.170 0.000 0.000 0.293 34 I C 0.877 177.079 176.117 0.141 0.000 1.078 34 I CA 0.358 61.710 61.300 0.087 0.000 1.292 34 I CB 0.132 38.188 38.000 0.093 0.000 1.423 34 I HN 0.704 nan 8.210 nan 0.000 0.493 35 M N 4.490 124.218 119.600 0.213 0.000 1.561 35 M HA 0.018 4.498 4.480 0.000 0.000 0.298 35 M C 0.760 177.176 176.300 0.193 0.000 2.184 35 M CA -0.062 55.342 55.300 0.172 0.000 0.702 35 M CB 0.254 32.943 32.600 0.148 0.000 2.358 35 M HN 0.402 nan 8.290 nan 0.000 0.645 36 E N 1.396 121.734 120.200 0.229 0.000 2.511 36 E HA -0.103 4.247 4.350 0.000 0.000 0.196 36 E C 1.162 177.934 176.600 0.287 0.000 1.066 36 E CA 0.662 57.207 56.400 0.241 0.000 0.871 36 E CB -0.557 29.307 29.700 0.273 0.000 0.863 36 E HN 0.609 nan 8.360 nan 0.000 0.520 37 F N 1.298 121.329 119.950 0.134 0.000 2.558 37 F HA -0.018 4.509 4.527 0.000 0.000 0.298 37 F C 1.632 177.466 175.800 0.056 0.000 1.119 37 F CA 1.132 59.170 58.000 0.063 0.000 1.451 37 F CB 0.131 39.138 39.000 0.012 0.000 1.091 37 F HN 0.230 nan 8.300 nan 0.000 0.563 38 C N -2.643 116.587 119.300 -0.117 0.000 4.015 38 C HA 0.434 4.894 4.460 0.000 0.000 0.323 38 C C 1.592 176.541 174.990 -0.068 0.000 1.724 38 C CA -0.546 58.348 59.018 -0.206 0.000 1.828 38 C CB -0.614 27.017 27.740 -0.182 0.000 3.083 38 C HN 0.262 nan 8.230 nan 0.000 0.640 39 K N 2.096 122.503 120.400 0.011 0.000 2.312 39 K HA 0.471 4.791 4.320 0.000 0.000 0.230 39 K C 2.158 178.769 176.600 0.018 0.000 1.048 39 K CA 0.974 57.272 56.287 0.018 0.000 0.938 39 K CB -0.289 32.241 32.500 0.051 0.000 1.139 39 K HN 0.181 nan 8.250 nan 0.000 0.461 40 A N 0.475 123.337 122.820 0.070 0.000 2.209 40 A HA -0.059 4.261 4.320 0.000 0.000 0.212 40 A C 1.579 179.216 177.584 0.089 0.000 1.158 40 A CA 0.861 52.944 52.037 0.077 0.000 0.742 40 A CB -0.447 18.623 19.000 0.117 0.000 0.790 40 A HN 0.402 nan 8.150 nan 0.000 0.472 41 F N -0.104 119.769 119.950 -0.128 0.000 2.714 41 F HA 0.203 4.730 4.527 0.000 0.000 0.294 41 F C 1.532 177.177 175.800 -0.259 0.000 1.120 41 F CA 0.571 58.405 58.000 -0.276 0.000 1.398 41 F CB 0.092 38.730 39.000 -0.603 0.000 1.120 41 F HN 0.237 nan 8.300 nan 0.000 0.589 42 N N 0.586 119.113 118.700 -0.288 0.000 2.412 42 N HA 0.054 4.794 4.740 0.000 0.000 0.184 42 N C 1.646 177.009 175.510 -0.245 0.000 1.101 42 N CA 0.888 53.743 53.050 -0.326 0.000 0.881 42 N CB 0.193 38.558 38.487 -0.204 0.000 0.969 42 N HN 0.347 nan 8.380 nan 0.000 0.459 43 A N 0.143 122.855 122.820 -0.179 0.000 2.072 43 A HA 0.021 4.341 4.320 0.000 0.000 0.216 43 A C 2.116 179.610 177.584 -0.150 0.000 1.156 43 A CA 0.607 52.569 52.037 -0.124 0.000 0.701 43 A CB -0.133 18.831 19.000 -0.060 0.000 0.816 43 A HN 0.034 nan 8.150 nan 0.000 0.458 44 K N -0.212 120.049 120.400 -0.231 0.000 2.228 44 K HA -0.035 4.285 4.320 0.000 0.000 0.202 44 K C 1.589 177.993 176.600 -0.326 0.000 1.051 44 K CA 1.428 57.568 56.287 -0.245 0.000 0.960 44 K CB -0.386 31.956 32.500 -0.263 0.000 0.743 44 K HN 0.362 nan 8.250 nan 0.000 0.458 45 T N 1.727 116.015 114.554 -0.443 0.000 2.915 45 T HA -0.082 4.268 4.350 0.000 0.000 0.269 45 T C 0.855 175.430 174.700 -0.209 0.000 1.071 45 T CA 1.350 63.236 62.100 -0.357 0.000 1.132 45 T CB -0.026 68.611 68.868 -0.385 0.000 0.878 45 T HN 0.256 nan 8.240 nan 0.000 0.479 46 D N 0.676 120.971 120.400 -0.174 0.000 2.249 46 D HA 0.073 4.713 4.640 0.000 0.000 0.205 46 D C 1.515 177.760 176.300 -0.091 0.000 0.962 46 D CA 0.606 54.537 54.000 -0.114 0.000 0.860 46 D CB -0.052 40.692 40.800 -0.094 0.000 0.955 46 D HN 0.209 nan 8.370 nan 0.000 0.505 47 S N 0.121 115.763 115.700 -0.096 0.000 2.618 47 S HA 0.211 4.681 4.470 0.000 0.000 0.242 47 S C 1.531 176.092 174.600 -0.064 0.000 0.972 47 S CA -0.256 57.904 58.200 -0.066 0.000 1.004 47 S CB -0.036 63.134 63.200 -0.051 0.000 0.778 47 S HN 0.405 nan 8.310 nan 0.000 0.459 48 I N -1.491 119.031 120.570 -0.080 0.000 4.317 48 I HA 0.446 4.616 4.170 0.000 0.000 0.289 48 I C -0.336 175.746 176.117 -0.059 0.000 1.164 48 I CA -0.533 60.727 61.300 -0.066 0.000 1.312 48 I CB 0.584 38.535 38.000 -0.082 0.000 1.569 48 I HN 0.130 nan 8.210 nan 0.000 0.450 49 E N 1.947 122.103 120.200 -0.073 0.000 2.354 49 E HA 0.439 4.789 4.350 0.000 0.000 0.283 49 E C -1.474 175.086 176.600 -0.067 0.000 0.938 49 E CA -0.947 55.417 56.400 -0.060 0.000 0.777 49 E CB 1.911 31.579 29.700 -0.053 0.000 1.222 49 E HN -0.025 nan 8.360 nan 0.000 0.423 50 K N 1.986 122.354 120.400 -0.053 0.000 2.682 50 K HA 0.413 4.733 4.320 0.000 0.000 0.189 50 K C -0.433 176.142 176.600 -0.042 0.000 1.062 50 K CA -0.300 55.956 56.287 -0.051 0.000 0.997 50 K CB 1.256 33.728 32.500 -0.046 0.000 1.405 50 K HN 0.862 nan 8.250 nan 0.000 0.588 51 G N 1.574 110.349 108.800 -0.043 0.000 3.813 51 G HA2 0.225 4.185 3.960 0.000 0.000 0.234 51 G HA3 0.225 4.185 3.960 0.000 0.000 0.234 51 G C -1.316 173.564 174.900 -0.033 0.000 3.831 51 G CA -0.596 44.483 45.100 -0.034 0.000 0.585 51 G HN 0.272 nan 8.290 nan 0.000 0.267 52 L N -0.755 120.445 121.223 -0.038 0.000 4.591 52 L HA 0.407 4.747 4.340 0.000 0.000 0.235 52 L C -2.553 174.290 176.870 -0.044 0.000 1.046 52 L CA -0.567 54.252 54.840 -0.034 0.000 0.972 52 L CB 0.849 42.891 42.059 -0.028 0.000 1.594 52 L HN 0.057 nan 8.230 nan 0.000 0.384 53 P HA 0.352 nan 4.420 nan 0.000 0.266 53 P C -0.989 176.280 177.300 -0.052 0.000 1.193 53 P CA 0.312 63.385 63.100 -0.046 0.000 0.770 53 P CB 0.297 31.978 31.700 -0.031 0.000 0.836 54 I N 4.487 125.013 120.570 -0.073 0.000 2.406 54 I HA 0.332 4.502 4.170 0.000 0.000 0.290 54 I C -1.818 174.271 176.117 -0.046 0.000 0.999 54 I CA -2.319 58.933 61.300 -0.080 0.000 1.124 54 I CB 1.193 39.098 38.000 -0.158 0.000 1.289 54 I HN 0.292 nan 8.210 nan 0.000 0.441 55 P HA 0.143 nan 4.420 nan 0.000 0.271 55 P C -0.878 176.494 177.300 0.121 0.000 1.238 55 P CA -0.180 62.951 63.100 0.053 0.000 0.794 55 P CB 1.275 33.015 31.700 0.066 0.000 0.959 56 V N 0.037 120.034 119.914 0.138 0.000 2.971 56 V HA 0.478 4.598 4.120 0.000 0.000 0.309 56 V C -0.289 175.892 176.094 0.145 0.000 1.130 56 V CA -0.624 61.782 62.300 0.176 0.000 0.964 56 V CB 2.332 34.193 31.823 0.063 0.000 1.029 56 V HN 0.375 nan 8.190 nan 0.000 0.427 57 V N 5.111 125.096 119.914 0.118 0.000 3.139 57 V HA 0.761 4.881 4.120 0.000 0.000 0.310 57 V C -0.514 175.717 176.094 0.229 0.000 1.260 57 V CA -0.933 61.452 62.300 0.141 0.000 1.064 57 V CB 2.081 33.949 31.823 0.075 0.000 1.160 57 V HN 0.832 nan 8.190 nan 0.000 0.470 58 I N -0.060 120.494 120.570 -0.027 0.000 2.626 58 I HA 0.208 4.378 4.170 0.000 0.000 0.296 58 I C -1.585 174.408 176.117 -0.208 0.000 1.759 58 I CA 0.076 61.277 61.300 -0.166 0.000 1.081 58 I CB 2.016 39.838 38.000 -0.297 0.000 1.615 58 I HN 0.765 nan 8.210 nan 0.000 0.490 59 T N 5.025 119.468 114.554 -0.185 0.000 3.011 59 T HA 0.340 4.690 4.350 0.000 0.000 0.303 59 T C -0.443 173.960 174.700 -0.495 0.000 0.997 59 T CA -0.481 61.460 62.100 -0.266 0.000 1.007 59 T CB 2.351 70.995 68.868 -0.374 0.000 1.017 59 T HN 0.201 nan 8.240 nan 0.000 0.443 60 V N 4.780 124.594 119.914 -0.167 0.000 2.540 60 V HA 0.112 4.232 4.120 0.000 0.000 0.297 60 V C -0.231 175.598 176.094 -0.441 0.000 1.024 60 V CA 0.830 62.987 62.300 -0.238 0.000 1.105 60 V CB -0.658 31.165 31.823 -0.001 0.000 0.938 60 V HN 0.786 nan 8.190 nan 0.000 0.482 61 Y N 3.201 123.357 120.300 -0.241 0.000 2.502 61 Y HA 0.647 5.197 4.550 0.000 0.000 0.106 61 Y C 1.463 177.260 175.900 -0.171 0.000 0.968 61 Y CA 0.257 58.249 58.100 -0.180 0.000 1.766 61 Y CB -0.707 37.631 38.460 -0.204 0.000 1.112 61 Y HN 0.527 nan 8.280 nan 0.000 0.272 62 A N 0.189 123.028 122.820 0.031 0.000 3.187 62 A HA 0.124 4.444 4.320 0.000 0.000 0.172 62 A C -0.455 177.078 177.584 -0.085 0.000 1.530 62 A CA 0.952 52.968 52.037 -0.036 0.000 0.741 62 A CB -0.821 18.154 19.000 -0.043 0.000 1.079 62 A HN 0.528 nan 8.150 nan 0.000 0.486 63 D N 0.345 120.690 120.400 -0.091 0.000 2.454 63 D HA 0.483 5.123 4.640 0.000 0.000 0.247 63 D C -1.069 175.160 176.300 -0.119 0.000 1.129 63 D CA -0.083 53.862 54.000 -0.091 0.000 0.877 63 D CB 0.795 41.566 40.800 -0.049 0.000 1.082 63 D HN 0.387 nan 8.370 nan 0.000 0.537 64 R N 0.509 120.899 120.500 -0.183 0.000 2.983 64 R HA -0.132 4.208 4.340 0.000 0.000 0.272 64 R C -0.730 175.420 176.300 -0.250 0.000 0.926 64 R CA 0.334 56.332 56.100 -0.171 0.000 0.667 64 R CB -1.710 28.575 30.300 -0.024 0.000 1.540 64 R HN 0.304 nan 8.270 nan 0.000 0.467 65 S N 1.706 117.038 115.700 -0.613 0.000 2.584 65 S HA 0.628 5.098 4.470 0.000 0.000 0.282 65 S C -1.418 172.779 174.600 -0.672 0.000 1.138 65 S CA -0.840 57.119 58.200 -0.401 0.000 0.987 65 S CB 0.693 63.798 63.200 -0.158 0.000 1.137 65 S HN 0.294 nan 8.310 nan 0.000 0.457 66 F N 2.338 122.213 119.950 -0.124 0.000 2.539 66 F HA 0.486 5.013 4.527 0.000 0.000 0.318 66 F C 0.556 175.977 175.800 -0.632 0.000 1.135 66 F CA -0.627 57.152 58.000 -0.368 0.000 0.915 66 F CB 2.443 41.201 39.000 -0.404 0.000 1.176 66 F HN 0.308 nan 8.300 nan 0.000 0.440 67 T N 3.877 118.322 114.554 -0.182 0.000 2.829 67 T HA 0.614 4.964 4.350 0.000 0.000 0.282 67 T C -0.433 173.961 174.700 -0.511 0.000 0.990 67 T CA -0.350 61.535 62.100 -0.357 0.000 1.028 67 T CB 0.618 69.514 68.868 0.047 0.000 0.951 67 T HN 0.229 nan 8.240 nan 0.000 0.460 68 F N 0.882 120.811 119.950 -0.036 0.000 2.535 68 F HA 0.771 5.298 4.527 0.000 0.000 0.367 68 F C 0.514 176.306 175.800 -0.014 0.000 1.096 68 F CA -1.246 56.681 58.000 -0.122 0.000 1.088 68 F CB 0.793 39.578 39.000 -0.359 0.000 1.387 68 F HN 0.263 nan 8.300 nan 0.000 0.494 69 V N 0.792 120.839 119.914 0.223 0.000 3.333 69 V HA 0.192 4.312 4.120 0.000 0.000 0.288 69 V C -0.838 175.352 176.094 0.161 0.000 0.895 69 V CA -0.146 62.252 62.300 0.163 0.000 1.226 69 V CB 0.159 32.034 31.823 0.086 0.000 0.873 69 V HN 0.817 nan 8.190 nan 0.000 0.492 70 T N 5.961 120.644 114.554 0.215 0.000 2.888 70 T HA 0.290 4.640 4.350 0.000 0.000 0.301 70 T C 0.541 175.299 174.700 0.095 0.000 1.001 70 T CA 0.625 62.824 62.100 0.165 0.000 1.147 70 T CB 0.947 69.914 68.868 0.164 0.000 0.931 70 T HN 0.912 nan 8.240 nan 0.000 0.541 71 K N 1.828 122.271 120.400 0.072 0.000 4.055 71 K HA 0.519 4.839 4.320 0.000 0.000 0.274 71 K C 0.169 176.787 176.600 0.031 0.000 0.996 71 K CA -0.691 55.626 56.287 0.049 0.000 1.764 71 K CB 0.234 32.764 32.500 0.051 0.000 3.206 71 K HN 0.411 nan 8.250 nan 0.000 0.889 72 T N 2.778 117.349 114.554 0.028 0.000 2.786 72 T HA 0.391 4.741 4.350 0.000 0.000 0.283 72 T C -2.594 172.116 174.700 0.017 0.000 0.992 72 T CA -2.213 59.896 62.100 0.016 0.000 0.954 72 T CB 1.116 69.992 68.868 0.013 0.000 0.934 72 T HN 0.348 nan 8.240 nan 0.000 0.440 73 P HA 0.245 nan 4.420 nan 0.000 0.269 73 P C -2.710 174.596 177.300 0.010 0.000 1.217 73 P CA -1.210 61.896 63.100 0.010 0.000 0.783 73 P CB -0.705 30.995 31.700 0.000 0.000 0.898 74 P HA 0.002 nan 4.420 nan 0.000 0.261 74 P C 0.422 177.727 177.300 0.007 0.000 1.183 74 P CA 0.436 63.543 63.100 0.012 0.000 0.761 74 P CB 0.020 31.727 31.700 0.012 0.000 0.785 75 A N 3.723 126.547 122.820 0.008 0.000 2.238 75 A HA 0.221 4.541 4.320 0.000 0.000 0.208 75 A C 1.824 179.411 177.584 0.005 0.000 1.177 75 A CA 1.071 53.111 52.037 0.005 0.000 0.804 75 A CB -0.675 18.328 19.000 0.005 0.000 0.823 75 A HN 0.518 nan 8.150 nan 0.000 0.482 76 A N -0.286 122.538 122.820 0.006 0.000 2.030 76 A HA 0.204 4.525 4.320 0.000 0.000 0.215 76 A C 1.777 179.364 177.584 0.005 0.000 1.164 76 A CA 1.298 53.338 52.037 0.006 0.000 0.697 76 A CB -0.431 18.573 19.000 0.008 0.000 0.827 76 A HN 1.079 nan 8.150 nan 0.000 0.457 77 V N -3.031 116.886 119.914 0.005 0.000 3.542 77 V HA 0.304 4.424 4.120 0.000 0.000 0.296 77 V C 1.465 177.559 176.094 0.001 0.000 1.364 77 V CA 0.420 62.722 62.300 0.003 0.000 1.118 77 V CB -0.457 31.369 31.823 0.004 0.000 0.972 77 V HN 0.366 nan 8.190 nan 0.000 0.430 78 L N -0.362 120.861 121.223 0.001 0.000 2.202 78 L HA 0.232 4.572 4.340 0.000 0.000 0.205 78 L C 2.008 178.877 176.870 -0.002 0.000 1.083 78 L CA 0.896 55.736 54.840 -0.001 0.000 0.790 78 L CB -0.070 41.988 42.059 -0.002 0.000 0.942 78 L HN 0.300 nan 8.230 nan 0.000 0.452 79 L N 0.318 121.540 121.223 -0.000 0.000 2.737 79 L HA -0.069 4.271 4.340 0.000 0.000 0.246 79 L C 1.346 178.216 176.870 -0.001 0.000 1.153 79 L CA 0.388 55.227 54.840 -0.001 0.000 0.920 79 L CB -0.503 41.556 42.059 0.000 0.000 1.090 79 L HN 0.196 nan 8.230 nan 0.000 0.430 80 K N 1.338 121.738 120.400 -0.001 0.000 2.522 80 K HA -0.022 4.298 4.320 0.000 0.000 0.194 80 K C 0.738 177.337 176.600 -0.002 0.000 1.026 80 K CA 0.370 56.657 56.287 -0.001 0.000 1.119 80 K CB 0.071 32.570 32.500 -0.001 0.000 0.856 80 K HN 0.404 nan 8.250 nan 0.000 0.513 81 K N -1.925 118.473 120.400 -0.003 0.000 2.788 81 K HA 0.279 4.600 4.320 0.000 0.000 0.190 81 K C 0.285 176.883 176.600 -0.003 0.000 1.143 81 K CA -0.165 56.120 56.287 -0.003 0.000 1.099 81 K CB 0.995 33.492 32.500 -0.005 0.000 0.767 81 K HN -0.050 nan 8.250 nan 0.000 0.466 82 A N 0.488 123.307 122.820 -0.002 0.000 2.465 82 A HA 0.696 5.016 4.320 0.000 0.000 0.255 82 A C 1.243 178.826 177.584 -0.002 0.000 1.274 82 A CA 0.514 52.550 52.037 -0.002 0.000 0.920 82 A CB 0.214 19.213 19.000 -0.002 0.000 1.033 82 A HN 0.473 nan 8.150 nan 0.000 0.516 83 A N -2.872 119.947 122.820 -0.002 0.000 1.472 83 A HA 0.507 4.827 4.320 0.000 0.000 0.214 83 A C 1.291 178.874 177.584 -0.002 0.000 1.836 83 A CA 1.007 53.043 52.037 -0.002 0.000 1.436 83 A CB -0.377 18.622 19.000 -0.001 0.000 1.362 83 A HN 1.600 nan 8.150 nan 0.000 0.359 84 G N 0.031 108.830 108.800 -0.002 0.000 3.732 84 G HA2 0.154 4.114 3.960 0.000 0.000 0.220 84 G HA3 0.154 4.114 3.960 0.000 0.000 0.220 84 G C 0.261 175.160 174.900 -0.002 0.000 0.903 84 G CA -0.024 45.075 45.100 -0.002 0.000 0.896 84 G HN 1.276 nan 8.290 nan 0.000 0.685 85 I N -0.420 120.149 120.570 -0.001 0.000 2.710 85 I HA 0.389 4.559 4.170 0.000 0.000 0.286 85 I C 0.580 176.697 176.117 -0.001 0.000 1.181 85 I CA -0.042 61.257 61.300 -0.001 0.000 1.430 85 I CB 0.909 38.909 38.000 -0.000 0.000 1.367 85 I HN -0.026 nan 8.210 nan 0.000 0.577 86 K N 5.708 126.108 120.400 -0.001 0.000 2.480 86 K HA 0.218 4.538 4.320 0.000 0.000 0.241 86 K C -0.199 176.400 176.600 -0.001 0.000 1.261 86 K CA 0.138 56.424 56.287 -0.001 0.000 1.193 86 K CB -0.237 32.262 32.500 -0.001 0.000 1.598 86 K HN 1.016 nan 8.250 nan 0.000 0.278 87 S N -0.568 115.131 115.700 -0.001 0.000 3.701 87 S HA -0.185 4.285 4.470 0.000 0.000 0.633 87 S C 0.504 175.105 174.600 0.001 0.000 2.263 87 S CA 0.075 58.275 58.200 -0.000 0.000 2.658 87 S CB -1.351 61.849 63.200 0.000 0.000 0.323 87 S HN 0.839 nan 8.310 nan 0.000 1.605 88 G N 0.867 109.668 108.800 0.001 0.000 2.562 88 G HA2 0.365 4.325 3.960 0.000 0.000 0.233 88 G HA3 0.365 4.325 3.960 0.000 0.000 0.233 88 G C 0.959 175.860 174.900 0.001 0.000 1.266 88 G CA 0.443 45.544 45.100 0.002 0.000 0.852 88 G HN 1.489 nan 8.290 nan 0.000 0.581 89 S N 0.234 115.935 115.700 0.002 0.000 2.517 89 S HA 0.320 4.790 4.470 0.000 0.000 0.214 89 S C 2.030 176.631 174.600 0.002 0.000 0.991 89 S CA 0.812 59.013 58.200 0.001 0.000 0.906 89 S CB 0.149 63.350 63.200 0.001 0.000 0.789 89 S HN 2.226 nan 8.310 nan 0.000 0.513 90 G N 2.199 111.000 108.800 0.002 0.000 3.078 90 G HA2 -0.330 3.630 3.960 0.000 0.000 0.227 90 G HA3 -0.330 3.630 3.960 0.000 0.000 0.227 90 G C 0.043 174.945 174.900 0.002 0.000 1.306 90 G CA 0.343 45.444 45.100 0.002 0.000 0.841 90 G HN 0.582 nan 8.290 nan 0.000 0.530 91 K N 2.423 122.824 120.400 0.002 0.000 2.310 91 K HA 0.412 4.732 4.320 0.000 0.000 0.290 91 K C -2.550 174.051 176.600 0.002 0.000 1.077 91 K CA -1.390 54.898 56.287 0.002 0.000 0.922 91 K CB 1.278 33.779 32.500 0.002 0.000 1.057 91 K HN 0.117 nan 8.250 nan 0.000 0.479 92 P HA -0.001 nan 4.420 nan 0.000 0.256 92 P C -0.373 176.929 177.300 0.002 0.000 1.688 92 P CA 0.299 63.400 63.100 0.003 0.000 1.162 92 P CB -0.192 31.510 31.700 0.003 0.000 1.870 93 N N 1.012 119.714 118.700 0.002 0.000 2.925 93 N HA -0.196 4.544 4.740 0.000 0.000 0.244 93 N C 0.923 176.434 175.510 0.002 0.000 1.000 93 N CA 0.317 53.368 53.050 0.002 0.000 0.895 93 N CB -0.468 38.020 38.487 0.002 0.000 1.119 93 N HN 0.235 nan 8.380 nan 0.000 0.569 94 K N 0.179 120.580 120.400 0.002 0.000 2.097 94 K HA -0.095 4.225 4.320 0.000 0.000 0.205 94 K C 0.869 177.470 176.600 0.001 0.000 1.050 94 K CA 1.425 57.713 56.287 0.001 0.000 0.938 94 K CB -0.049 32.452 32.500 0.001 0.000 0.718 94 K HN 0.296 nan 8.250 nan 0.000 0.442 95 D N -0.644 119.757 120.400 0.001 0.000 2.541 95 D HA 0.125 4.765 4.640 0.000 0.000 0.276 95 D C -0.258 176.042 176.300 0.001 0.000 1.190 95 D CA -0.267 53.734 54.000 0.001 0.000 1.095 95 D CB 0.845 41.646 40.800 0.001 0.000 1.173 95 D HN -0.332 nan 8.370 nan 0.000 0.604 96 K N -0.299 120.102 120.400 0.001 0.000 2.792 96 K HA 0.315 4.635 4.320 0.000 0.000 0.207 96 K C 0.496 177.097 176.600 0.001 0.000 1.103 96 K CA -0.020 56.268 56.287 0.001 0.000 1.048 96 K CB 0.095 32.596 32.500 0.001 0.000 0.777 96 K HN 0.175 nan 8.250 nan 0.000 0.468 97 V N 0.094 120.008 119.914 0.001 0.000 2.380 97 V HA -0.184 3.936 4.120 0.000 0.000 0.251 97 V C 1.346 177.441 176.094 0.001 0.000 1.063 97 V CA 1.819 64.119 62.300 0.001 0.000 1.055 97 V CB -0.823 31.000 31.823 0.001 0.000 0.657 97 V HN 0.553 nan 8.190 nan 0.000 0.455 98 G N 1.521 110.322 108.800 0.001 0.000 2.254 98 G HA2 0.221 4.181 3.960 0.000 0.000 0.253 98 G HA3 0.221 4.181 3.960 0.000 0.000 0.253 98 G C -0.063 174.838 174.900 0.001 0.000 1.246 98 G CA 0.054 45.155 45.100 0.001 0.000 0.946 98 G HN 0.241 nan 8.290 nan 0.000 0.474 99 K N 3.276 123.676 120.400 0.000 0.000 2.705 99 K HA 0.257 4.577 4.320 0.000 0.000 0.238 99 K C -0.882 175.718 176.600 -0.000 0.000 0.996 99 K CA -0.548 55.739 56.287 0.000 0.000 1.007 99 K CB 1.594 34.094 32.500 -0.000 0.000 1.206 99 K HN 0.287 nan 8.250 nan 0.000 0.488 100 I N 1.919 122.489 120.570 0.000 0.000 2.433 100 I HA 0.231 4.401 4.170 0.000 0.000 0.292 100 I C 0.882 176.999 176.117 -0.000 0.000 1.001 100 I CA -0.836 60.464 61.300 -0.000 0.000 1.119 100 I CB 1.589 39.590 38.000 0.000 0.000 1.289 100 I HN 0.401 nan 8.210 nan 0.000 0.438 101 S N 5.069 120.769 115.700 -0.000 0.000 2.549 101 S HA 0.164 4.634 4.470 0.000 0.000 0.283 101 S C 1.017 175.617 174.600 -0.000 0.000 1.320 101 S CA -0.399 57.801 58.200 -0.001 0.000 1.058 101 S CB 1.327 64.527 63.200 -0.001 0.000 0.882 101 S HN 0.624 nan 8.310 nan 0.000 0.498 102 R N 2.480 122.980 120.500 -0.000 0.000 2.241 102 R HA 0.019 4.359 4.340 0.000 0.000 0.224 102 R C 2.042 178.342 176.300 0.000 0.000 1.101 102 R CA 1.396 57.496 56.100 0.000 0.000 0.995 102 R CB -1.198 29.102 30.300 0.000 0.000 0.870 102 R HN 0.881 nan 8.270 nan 0.000 0.463 103 A N -0.462 122.358 122.820 -0.000 0.000 2.066 103 A HA -0.076 4.244 4.320 0.000 0.000 0.218 103 A C 1.623 179.206 177.584 -0.001 0.000 1.157 103 A CA 0.989 53.025 52.037 -0.001 0.000 0.670 103 A CB -0.109 18.890 19.000 -0.001 0.000 0.804 103 A HN 0.441 nan 8.150 nan 0.000 0.453 104 Q N -1.471 118.328 119.800 -0.001 0.000 2.282 104 Q HA 0.317 4.657 4.340 0.000 0.000 0.206 104 Q C 1.157 177.157 176.000 0.000 0.000 0.878 104 Q CA -0.111 55.692 55.803 -0.001 0.000 0.944 104 Q CB 0.365 29.102 28.738 -0.001 0.000 1.100 104 Q HN 0.629 nan 8.270 nan 0.000 0.509 105 L N 0.334 121.557 121.223 0.001 0.000 2.607 105 L HA 0.031 4.371 4.340 0.000 0.000 0.228 105 L C 1.486 178.357 176.870 0.002 0.000 1.123 105 L CA 0.522 55.363 54.840 0.001 0.000 0.890 105 L CB 0.538 42.598 42.059 0.001 0.000 1.103 105 L HN 0.069 nan 8.230 nan 0.000 0.468 106 Q N -1.319 118.482 119.800 0.001 0.000 2.210 106 Q HA -0.017 4.323 4.340 0.000 0.000 0.252 106 Q C 1.598 177.599 176.000 0.001 0.000 0.811 106 Q CA 0.385 56.189 55.803 0.001 0.000 0.953 106 Q CB 0.409 29.148 28.738 0.001 0.000 1.136 106 Q HN 0.345 nan 8.270 nan 0.000 0.491 107 E N 0.838 121.038 120.200 0.000 0.000 2.017 107 E HA -0.127 4.223 4.350 0.000 0.000 0.193 107 E C 1.330 177.930 176.600 -0.000 0.000 0.997 107 E CA 2.089 58.488 56.400 -0.001 0.000 0.804 107 E CB -0.115 29.584 29.700 -0.001 0.000 0.757 107 E HN 0.619 nan 8.360 nan 0.000 0.448 108 I N -2.391 118.180 120.570 0.000 0.000 3.749 108 I HA 0.346 4.516 4.170 0.000 0.000 0.314 108 I C 0.716 176.835 176.117 0.003 0.000 1.278 108 I CA 0.348 61.649 61.300 0.001 0.000 1.158 108 I CB 0.251 38.252 38.000 0.001 0.000 1.018 108 I HN 0.037 nan 8.210 nan 0.000 0.435 109 A N 1.133 123.954 122.820 0.003 0.000 2.749 109 A HA 0.352 4.672 4.320 0.000 0.000 0.299 109 A C 0.954 178.540 177.584 0.003 0.000 1.105 109 A CA -0.280 51.759 52.037 0.003 0.000 0.987 109 A CB 0.104 19.106 19.000 0.003 0.000 1.180 109 A HN 0.546 nan 8.150 nan 0.000 0.528 110 Q N -1.920 117.881 119.800 0.003 0.000 1.892 110 Q HA 0.053 4.393 4.340 0.000 0.000 0.200 110 Q C 0.777 176.779 176.000 0.003 0.000 0.726 110 Q CA 0.955 56.759 55.803 0.003 0.000 0.853 110 Q CB 0.742 29.481 28.738 0.001 0.000 1.211 110 Q HN 0.430 nan 8.270 nan 0.000 0.420 111 T N -0.006 114.549 114.554 0.003 0.000 3.071 111 T HA 0.187 4.537 4.350 0.000 0.000 0.239 111 T C 0.341 175.044 174.700 0.006 0.000 0.997 111 T CA 0.108 62.210 62.100 0.003 0.000 1.134 111 T CB 0.196 69.065 68.868 0.001 0.000 0.928 111 T HN -0.033 nan 8.240 nan 0.000 0.453 112 K N 2.435 122.839 120.400 0.006 0.000 2.408 112 K HA 0.451 4.771 4.320 0.000 0.000 0.231 112 K C -0.176 176.429 176.600 0.009 0.000 1.261 112 K CA -0.210 56.082 56.287 0.009 0.000 1.193 112 K CB -0.113 32.393 32.500 0.009 0.000 1.431 112 K HN 0.266 nan 8.250 nan 0.000 0.243 113 A N 0.680 123.506 122.820 0.009 0.000 3.241 113 A HA 0.501 4.821 4.320 0.000 0.000 0.198 113 A C 0.293 177.882 177.584 0.009 0.000 1.003 113 A CA -0.070 51.973 52.037 0.009 0.000 1.134 113 A CB 0.417 19.422 19.000 0.007 0.000 1.289 113 A HN 0.433 nan 8.150 nan 0.000 0.623 114 A N -0.049 122.778 122.820 0.011 0.000 1.660 114 A HA 0.309 4.629 4.320 0.000 0.000 0.204 114 A C 1.192 178.784 177.584 0.015 0.000 1.880 114 A CA 1.037 53.081 52.037 0.012 0.000 1.437 114 A CB 0.053 19.060 19.000 0.011 0.000 1.444 114 A HN 0.436 nan 8.150 nan 0.000 0.360 115 D N 0.020 120.430 120.400 0.017 0.000 2.350 115 D HA 0.153 4.793 4.640 0.000 0.000 0.213 115 D C 1.002 177.315 176.300 0.022 0.000 1.031 115 D CA 0.229 54.242 54.000 0.021 0.000 0.861 115 D CB -0.063 40.752 40.800 0.024 0.000 0.926 115 D HN 0.485 nan 8.370 nan 0.000 0.520 116 M N -0.116 119.495 119.600 0.019 0.000 2.252 116 M HA 0.254 4.734 4.480 0.000 0.000 0.208 116 M C -0.142 176.168 176.300 0.017 0.000 1.006 116 M CA -0.146 55.166 55.300 0.019 0.000 1.596 116 M CB 0.781 33.391 32.600 0.017 0.000 1.113 116 M HN -0.337 nan 8.290 nan 0.000 0.799 117 T N 0.446 115.009 114.554 0.015 0.000 3.241 117 T HA 0.416 4.766 4.350 0.000 0.000 0.387 117 T C 0.284 174.991 174.700 0.011 0.000 1.451 117 T CA -0.509 61.599 62.100 0.013 0.000 1.363 117 T CB 0.467 69.344 68.868 0.014 0.000 1.074 117 T HN 0.852 nan 8.240 nan 0.000 0.598 118 G N 0.413 109.219 108.800 0.011 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 1.051 175.956 174.900 0.008 0.000 1.067 118 G CA 0.529 45.635 45.100 0.009 0.000 0.742 118 G HN 0.867 nan 8.290 nan 0.000 0.651 119 A N 0.495 123.319 122.820 0.008 0.000 3.102 119 A HA -0.255 4.065 4.320 0.000 0.000 0.332 119 A C 0.620 178.208 177.584 0.006 0.000 1.862 119 A CA 1.658 53.699 52.037 0.007 0.000 0.967 119 A CB -1.930 17.073 19.000 0.007 0.000 1.442 119 A HN 0.384 nan 8.150 nan 0.000 0.640 120 D N 0.091 120.494 120.400 0.006 0.000 2.377 120 D HA 0.479 5.119 4.640 0.000 0.000 0.245 120 D C 1.083 177.386 176.300 0.005 0.000 1.196 120 D CA 0.263 54.266 54.000 0.005 0.000 0.962 120 D CB 0.098 40.901 40.800 0.005 0.000 1.127 120 D HN 0.509 nan 8.370 nan 0.000 0.471 121 I N 0.566 121.139 120.570 0.004 0.000 3.616 121 I HA -0.073 4.097 4.170 0.000 0.000 0.306 121 I C 0.895 177.014 176.117 0.004 0.000 1.232 121 I CA 0.577 61.879 61.300 0.004 0.000 1.182 121 I CB -0.327 37.675 38.000 0.004 0.000 1.007 121 I HN 0.151 nan 8.210 nan 0.000 0.479 122 E N 1.242 121.445 120.200 0.005 0.000 2.364 122 E HA 0.207 4.557 4.350 0.000 0.000 0.203 122 E C 1.861 178.465 176.600 0.005 0.000 0.888 122 E CA 0.354 56.757 56.400 0.004 0.000 0.989 122 E CB 0.260 29.962 29.700 0.004 0.000 0.985 122 E HN 0.341 nan 8.360 nan 0.000 0.499 123 A N -0.115 122.708 122.820 0.006 0.000 2.379 123 A HA 0.266 4.586 4.320 0.000 0.000 0.236 123 A C 1.394 178.983 177.584 0.007 0.000 1.272 123 A CA 0.223 52.264 52.037 0.007 0.000 0.886 123 A CB -0.211 18.793 19.000 0.007 0.000 0.962 123 A HN 0.119 nan 8.150 nan 0.000 0.504 124 M N -1.573 118.031 119.600 0.007 0.000 3.101 124 M HA 0.025 4.505 4.480 0.000 0.000 0.236 124 M C 2.408 178.712 176.300 0.006 0.000 1.538 124 M CA 1.435 56.739 55.300 0.007 0.000 1.309 124 M CB -0.298 32.306 32.600 0.007 0.000 1.141 124 M HN 0.435 nan 8.290 nan 0.000 0.579 125 T N -0.096 114.461 114.554 0.005 0.000 2.614 125 T HA -0.099 4.251 4.350 0.000 0.000 0.263 125 T C 1.854 176.557 174.700 0.005 0.000 1.055 125 T CA 1.180 63.282 62.100 0.005 0.000 1.162 125 T CB -0.705 68.166 68.868 0.004 0.000 0.863 125 T HN 0.257 nan 8.240 nan 0.000 0.414 126 R N 1.368 121.871 120.500 0.005 0.000 2.159 126 R HA -0.017 4.323 4.340 0.000 0.000 0.237 126 R C 2.927 179.230 176.300 0.006 0.000 1.131 126 R CA 1.330 57.433 56.100 0.005 0.000 0.982 126 R CB -0.635 29.667 30.300 0.005 0.000 0.868 126 R HN 0.441 nan 8.270 nan 0.000 0.453 127 S N 0.923 116.627 115.700 0.006 0.000 2.383 127 S HA -0.094 4.376 4.470 0.000 0.000 0.229 127 S C 1.830 176.434 174.600 0.007 0.000 1.030 127 S CA 1.025 59.229 58.200 0.007 0.000 1.002 127 S CB -0.072 63.133 63.200 0.009 0.000 0.829 127 S HN 0.227 nan 8.310 nan 0.000 0.467 128 I N 1.416 121.990 120.570 0.007 0.000 2.876 128 I HA 0.045 4.215 4.170 0.000 0.000 0.264 128 I C 2.047 178.167 176.117 0.005 0.000 1.204 128 I CA 0.628 61.932 61.300 0.006 0.000 1.485 128 I CB -1.406 36.597 38.000 0.006 0.000 1.103 128 I HN 0.329 nan 8.210 nan 0.000 0.446 129 E N 1.373 121.576 120.200 0.005 0.000 2.204 129 E HA -0.100 4.250 4.350 0.000 0.000 0.194 129 E C 2.297 178.900 176.600 0.005 0.000 0.989 129 E CA 1.074 57.476 56.400 0.004 0.000 0.824 129 E CB -0.132 29.570 29.700 0.004 0.000 0.756 129 E HN 0.561 nan 8.360 nan 0.000 0.477 130 G N 1.223 110.026 108.800 0.005 0.000 2.421 130 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 130 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 130 G C 1.742 176.646 174.900 0.006 0.000 1.143 130 G CA 1.215 46.318 45.100 0.006 0.000 0.784 130 G HN 0.351 nan 8.290 nan 0.000 0.541 131 T N -1.839 112.719 114.554 0.007 0.000 3.160 131 T HA 0.486 4.836 4.350 0.000 0.000 0.257 131 T C 2.055 176.759 174.700 0.006 0.000 1.147 131 T CA 1.232 63.336 62.100 0.007 0.000 1.064 131 T CB 0.273 69.145 68.868 0.008 0.000 0.949 131 T HN 0.244 nan 8.240 nan 0.000 0.526 132 A N 2.000 124.823 122.820 0.005 0.000 1.920 132 A HA 0.344 4.664 4.320 0.000 0.000 0.209 132 A C 2.212 179.798 177.584 0.004 0.000 1.229 132 A CA -0.157 51.883 52.037 0.004 0.000 0.671 132 A CB -0.120 18.882 19.000 0.003 0.000 0.886 132 A HN 0.420 nan 8.150 nan 0.000 0.461 133 R N 0.651 121.153 120.500 0.004 0.000 2.391 133 R HA 0.151 4.491 4.340 0.000 0.000 0.225 133 R C 1.085 177.387 176.300 0.004 0.000 1.079 133 R CA 0.463 56.565 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 0.480 nan 8.270 nan 0.000 0.499 134 S N 1.175 116.878 115.700 0.004 0.000 2.357 134 S HA -0.055 4.415 4.470 0.000 0.000 0.209 134 S C 1.965 176.568 174.600 0.004 0.000 1.023 134 S CA 0.563 58.766 58.200 0.005 0.000 0.933 134 S CB -0.029 63.174 63.200 0.006 0.000 0.897 134 S HN 0.397 nan 8.310 nan 0.000 0.529 135 M N 0.996 120.599 119.600 0.004 0.000 2.279 135 M HA 0.165 4.645 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 1.794 57.096 55.300 0.004 0.000 1.099 135 M CB -0.697 31.905 32.600 0.004 0.000 1.394 135 M HN 0.395 nan 8.290 nan 0.000 0.426 136 G N 2.023 110.825 108.800 0.003 0.000 2.867 136 G HA2 0.106 4.066 3.960 0.000 0.000 0.182 136 G HA3 0.106 4.066 3.960 0.000 0.000 0.182 136 G C -0.844 174.057 174.900 0.002 0.000 1.029 136 G CA -0.524 44.577 45.100 0.002 0.000 1.093 136 G HN 0.404 nan 8.290 nan 0.000 0.585 137 L N -0.667 120.558 121.223 0.002 0.000 2.464 137 L HA 0.937 5.277 4.340 0.000 0.000 0.264 137 L C 1.182 178.053 176.870 0.002 0.000 1.062 137 L CA -1.001 53.840 54.840 0.002 0.000 0.935 137 L CB 1.608 43.668 42.059 0.002 0.000 1.603 137 L HN 0.551 nan 8.230 nan 0.000 0.528 138 V N -2.306 117.609 119.914 0.002 0.000 3.554 138 V HA 0.815 4.935 4.120 0.000 0.000 0.309 138 V C -0.658 175.437 176.094 0.002 0.000 1.435 138 V CA -0.224 62.077 62.300 0.002 0.000 0.978 138 V CB 1.515 33.339 31.823 0.001 0.000 1.144 138 V HN 0.589 nan 8.190 nan 0.000 0.479 139 V N -2.918 116.997 119.914 0.001 0.000 3.112 139 V HA 1.021 5.141 4.120 0.000 0.000 0.310 139 V C -0.969 175.126 176.094 0.001 0.000 1.364 139 V CA -0.302 61.999 62.300 0.001 0.000 1.058 139 V CB 1.638 33.462 31.823 0.002 0.000 1.079 139 V HN 1.481 nan 8.190 nan 0.000 0.463 140 E N 0.268 120.468 120.200 0.001 0.000 2.529 140 E HA 0.241 4.591 4.350 0.000 0.000 0.334 140 E C -0.902 175.698 176.600 0.001 0.000 1.071 140 E CA -0.224 56.177 56.400 0.001 0.000 0.656 140 E CB -0.089 29.611 29.700 0.001 0.000 1.364 140 E HN 0.860 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