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 2qbc_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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N 0.438 120.834 120.400 -0.007 0.000 2.571 2 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 2 K C -2.096 174.500 176.600 -0.007 0.000 0.956 2 K CA -0.451 55.831 56.287 -0.009 0.000 0.822 2 K CB 1.593 34.085 32.500 -0.014 0.000 1.286 2 K HN 0.275 nan 8.250 nan 0.000 0.439 3 K N 1.166 121.563 120.400 -0.005 0.000 2.762 3 K HA 0.389 4.709 4.320 -0.000 0.000 0.272 3 K C -1.561 175.037 176.600 -0.004 0.000 1.093 3 K CA -0.549 55.737 56.287 -0.003 0.000 1.048 3 K CB 2.113 34.612 32.500 -0.002 0.000 1.304 3 K HN 0.459 nan 8.250 nan 0.000 0.511 4 V N 2.495 122.408 119.914 -0.003 0.000 3.049 4 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 4 V C -0.939 175.155 176.094 -0.001 0.000 1.148 4 V CA -0.775 61.522 62.300 -0.004 0.000 0.990 4 V CB 2.113 33.933 31.823 -0.004 0.000 1.039 4 V HN 0.840 nan 8.190 nan 0.000 0.430 5 Q N 4.562 124.358 119.800 -0.006 0.000 2.560 5 Q HA 0.364 4.704 4.340 -0.000 0.000 0.303 5 Q C 0.161 176.165 176.000 0.007 0.000 1.230 5 Q CA 0.563 56.361 55.803 -0.009 0.000 1.023 5 Q CB 0.115 28.842 28.738 -0.019 0.000 1.317 5 Q HN 2.516 nan 8.270 nan 0.000 0.482 6 A N -0.209 122.612 122.820 0.002 0.000 2.435 6 A HA -0.044 4.276 4.320 -0.000 0.000 0.686 6 A C -0.333 177.318 177.584 0.112 0.000 0.138 6 A CA -0.015 52.040 52.037 0.030 0.000 0.024 6 A CB -1.696 17.330 19.000 0.044 0.000 3.974 6 A HN 2.070 nan 8.150 nan 0.000 0.548 7 Y N -0.691 119.558 120.300 -0.085 0.000 2.903 7 Y HA -0.029 4.521 4.550 0.000 0.000 0.119 7 Y C 0.469 176.319 175.900 -0.084 0.000 1.882 7 Y CA 1.775 59.827 58.100 -0.079 0.000 1.019 7 Y CB -1.101 37.335 38.460 -0.040 0.000 1.646 7 Y HN 2.259 nan 8.280 nan 0.000 0.329 8 V N 1.875 121.667 119.914 -0.204 0.000 2.997 8 V HA 0.771 4.891 4.120 -0.000 0.000 0.311 8 V C 0.002 175.947 176.094 -0.249 0.000 1.066 8 V CA -1.072 61.118 62.300 -0.183 0.000 1.039 8 V CB 2.071 33.759 31.823 -0.224 0.000 1.081 8 V HN 0.485 nan 8.190 nan 0.000 0.467 9 K N 3.055 123.365 120.400 -0.151 0.000 2.468 9 K HA 0.828 5.148 4.320 -0.000 0.000 0.252 9 K C -1.637 174.898 176.600 -0.109 0.000 0.932 9 K CA -0.644 55.568 56.287 -0.124 0.000 0.794 9 K CB 2.091 34.572 32.500 -0.032 0.000 1.241 9 K HN 0.807 nan 8.250 nan 0.000 0.428 10 L N -1.518 119.638 121.223 -0.111 0.000 2.582 10 L HA 0.427 4.767 4.340 -0.000 0.000 0.257 10 L C -1.443 175.387 176.870 -0.066 0.000 0.974 10 L CA -0.859 53.925 54.840 -0.095 0.000 0.851 10 L CB 1.755 43.731 42.059 -0.137 0.000 1.424 10 L HN 0.515 nan 8.230 nan 0.000 0.412 11 Q N 1.432 121.209 119.800 -0.039 0.000 2.466 11 Q HA 0.670 5.010 4.340 -0.000 0.000 0.242 11 Q C -0.918 175.076 176.000 -0.010 0.000 1.046 11 Q CA -0.563 55.236 55.803 -0.006 0.000 0.841 11 Q CB 2.453 31.199 28.738 0.013 0.000 1.193 11 Q HN 0.603 nan 8.270 nan 0.000 0.508 12 V N 1.424 121.323 119.914 -0.025 0.000 2.667 12 V HA 0.783 4.903 4.120 -0.000 0.000 0.308 12 V C -0.097 176.071 176.094 0.122 0.000 1.048 12 V CA -0.564 61.730 62.300 -0.011 0.000 0.928 12 V CB 1.559 33.292 31.823 -0.151 0.000 1.004 12 V HN 0.864 nan 8.190 nan 0.000 0.444 13 A N 4.504 127.394 122.820 0.117 0.000 2.521 13 A HA 0.512 4.832 4.320 -0.000 0.000 0.237 13 A C 1.555 179.280 177.584 0.236 0.000 1.087 13 A CA 0.800 52.919 52.037 0.138 0.000 0.777 13 A CB -0.306 18.744 19.000 0.083 0.000 1.035 13 A HN 1.894 nan 8.150 nan 0.000 0.510 14 A N 1.017 123.915 122.820 0.131 0.000 1.821 14 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 14 A C 1.646 179.224 177.584 -0.010 0.000 1.216 14 A CA 1.664 53.729 52.037 0.047 0.000 0.615 14 A CB -1.204 17.794 19.000 -0.003 0.000 0.862 14 A HN 1.852 nan 8.150 nan 0.000 0.450 15 G N -0.951 107.843 108.800 -0.010 0.000 3.727 15 G HA2 0.505 4.465 3.960 -0.000 0.000 0.301 15 G HA3 0.505 4.465 3.960 -0.000 0.000 0.301 15 G C -0.565 174.344 174.900 0.014 0.000 1.128 15 G CA 0.153 45.238 45.100 -0.025 0.000 1.545 15 G HN 0.463 nan 8.290 nan 0.000 0.555 16 M N 1.163 120.797 119.600 0.057 0.000 2.389 16 M HA 0.632 5.112 4.480 -0.000 0.000 0.287 16 M C -1.501 174.837 176.300 0.065 0.000 1.063 16 M CA -0.407 54.921 55.300 0.047 0.000 0.913 16 M CB 1.172 33.795 32.600 0.038 0.000 1.883 16 M HN 1.013 nan 8.290 nan 0.000 0.508 17 A N 3.270 126.104 122.820 0.023 0.000 2.544 17 A HA 0.800 5.120 4.320 -0.000 0.000 0.291 17 A C 0.075 177.654 177.584 -0.009 0.000 1.055 17 A CA 0.321 52.355 52.037 -0.005 0.000 0.651 17 A CB 0.911 19.875 19.000 -0.059 0.000 1.296 17 A HN 1.581 nan 8.150 nan 0.000 0.431 18 N N -1.966 116.730 118.700 -0.005 0.000 3.005 18 N HA -0.104 4.636 4.740 -0.000 0.000 0.170 18 N C -2.335 173.174 175.510 -0.001 0.000 1.356 18 N CA 1.178 54.230 53.050 0.003 0.000 1.242 18 N CB -2.070 36.419 38.487 0.003 0.000 1.010 18 N HN 0.508 nan 8.380 nan 0.000 0.597 19 P HA 0.035 nan 4.420 nan 0.000 0.264 19 P C 0.767 178.059 177.300 -0.013 0.000 1.179 19 P CA 0.577 63.673 63.100 -0.007 0.000 0.763 19 P CB 0.727 32.423 31.700 -0.006 0.000 0.806 20 S N 4.126 119.818 115.700 -0.014 0.000 2.338 20 S HA -0.054 4.416 4.470 -0.000 0.000 0.218 20 S C -0.761 173.824 174.600 -0.024 0.000 1.032 20 S CA 1.591 59.779 58.200 -0.020 0.000 0.999 20 S CB -1.595 61.595 63.200 -0.017 0.000 0.905 20 S HN 0.361 nan 8.310 nan 0.000 0.439 21 P HA -0.027 nan 4.420 nan 0.000 0.213 21 P C -1.432 175.852 177.300 -0.026 0.000 1.170 21 P CA 1.858 64.945 63.100 -0.022 0.000 0.902 21 P CB -0.954 30.737 31.700 -0.016 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.158 178.434 177.300 -0.039 0.000 1.170 22 P CA 1.246 64.331 63.100 -0.026 0.000 0.893 22 P CB -0.257 31.433 31.700 -0.018 0.000 0.784 23 V N -2.223 117.669 119.914 -0.036 0.000 6.292 23 V HA 0.463 4.583 4.120 -0.000 0.000 0.171 23 V C 1.811 177.872 176.094 -0.056 0.000 1.422 23 V CA 0.353 62.624 62.300 -0.048 0.000 1.121 23 V CB -0.917 30.895 31.823 -0.017 0.000 2.044 23 V HN 0.331 nan 8.190 nan 0.000 0.328 24 G N 1.128 109.900 108.800 -0.047 0.000 2.699 24 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.347 24 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.347 24 G C -0.884 173.971 174.900 -0.075 0.000 1.225 24 G CA 1.184 46.253 45.100 -0.052 0.000 0.973 24 G HN 0.519 nan 8.290 nan 0.000 0.551 25 P HA -0.094 nan 4.420 nan 0.000 0.218 25 P C 2.239 179.489 177.300 -0.083 0.000 1.150 25 P CA 3.213 66.274 63.100 -0.065 0.000 0.841 25 P CB -0.427 31.244 31.700 -0.048 0.000 0.784 26 A N 0.238 123.004 122.820 -0.089 0.000 1.863 26 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 26 A C 2.096 179.597 177.584 -0.140 0.000 1.233 26 A CA 2.633 54.607 52.037 -0.105 0.000 0.655 26 A CB -1.814 17.119 19.000 -0.112 0.000 0.839 26 A HN 0.342 nan 8.150 nan 0.000 0.454 27 L N -3.048 118.060 121.223 -0.192 0.000 2.529 27 L HA 0.360 4.700 4.340 -0.000 0.000 0.223 27 L C 2.115 178.847 176.870 -0.230 0.000 1.113 27 L CA 0.999 55.685 54.840 -0.256 0.000 0.861 27 L CB -0.879 40.937 42.059 -0.404 0.000 1.012 27 L HN 0.281 nan 8.230 nan 0.000 0.461 28 G N 0.607 109.302 108.800 -0.176 0.000 2.450 28 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G C 1.436 176.268 174.900 -0.112 0.000 1.130 28 G CA 0.903 45.920 45.100 -0.138 0.000 0.760 28 G HN 0.571 nan 8.290 nan 0.000 0.557 29 Q N -0.235 119.504 119.800 -0.102 0.000 2.050 29 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 29 Q C 2.734 178.685 176.000 -0.082 0.000 0.980 29 Q CA 1.277 57.033 55.803 -0.078 0.000 0.840 29 Q CB -0.208 28.489 28.738 -0.069 0.000 0.898 29 Q HN 0.376 nan 8.270 nan 0.000 0.424 30 Q N -0.592 119.141 119.800 -0.110 0.000 2.234 30 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 30 Q C 1.273 177.212 176.000 -0.102 0.000 0.980 30 Q CA 1.445 57.182 55.803 -0.109 0.000 0.869 30 Q CB -0.064 28.582 28.738 -0.153 0.000 0.912 30 Q HN 0.623 nan 8.270 nan 0.000 0.436 31 G N -0.468 108.261 108.800 -0.119 0.000 2.141 31 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.164 31 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.164 31 G C -0.026 174.795 174.900 -0.131 0.000 1.009 31 G CA 0.031 45.077 45.100 -0.091 0.000 0.677 31 G HN 0.154 nan 8.290 nan 0.000 0.508 32 V N 0.457 120.220 119.914 -0.252 0.000 2.881 32 V HA 0.258 4.378 4.120 -0.000 0.000 0.303 32 V C 0.866 176.793 176.094 -0.279 0.000 1.070 32 V CA -0.292 61.734 62.300 -0.457 0.000 1.074 32 V CB 1.218 32.572 31.823 -0.781 0.000 1.012 32 V HN 0.403 nan 8.190 nan 0.000 0.482 33 N N 3.678 122.270 118.700 -0.181 0.000 2.521 33 N HA 0.210 4.950 4.740 -0.000 0.000 0.236 33 N C 0.839 176.394 175.510 0.074 0.000 1.067 33 N CA -0.635 52.455 53.050 0.066 0.000 0.939 33 N CB 0.715 39.370 38.487 0.281 0.000 1.201 33 N HN 0.521 nan 8.380 nan 0.000 0.511 34 I N 1.582 122.154 120.570 0.004 0.000 2.065 34 I HA -0.364 3.806 4.170 -0.000 0.000 0.236 34 I C 2.488 178.677 176.117 0.120 0.000 1.028 34 I CA 1.754 63.079 61.300 0.042 0.000 1.299 34 I CB -0.825 37.181 38.000 0.010 0.000 1.015 34 I HN 0.589 nan 8.210 nan 0.000 0.396 35 M N 0.894 120.550 119.600 0.093 0.000 2.151 35 M HA -0.274 4.206 4.480 -0.000 0.000 0.256 35 M C 2.293 178.671 176.300 0.129 0.000 1.072 35 M CA 2.068 57.421 55.300 0.089 0.000 1.090 35 M CB -0.845 31.797 32.600 0.070 0.000 1.294 35 M HN 0.321 nan 8.290 nan 0.000 0.415 36 E N -1.073 119.241 120.200 0.191 0.000 2.049 36 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 36 E C 2.037 178.807 176.600 0.283 0.000 1.007 36 E CA 2.088 58.623 56.400 0.225 0.000 0.809 36 E CB -0.559 29.306 29.700 0.275 0.000 0.749 36 E HN 0.576 nan 8.360 nan 0.000 0.450 37 F N 1.466 121.585 119.950 0.281 0.000 2.126 37 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 37 F C 2.625 178.459 175.800 0.058 0.000 1.096 37 F CA 1.570 59.669 58.000 0.165 0.000 1.255 37 F CB -1.049 37.994 39.000 0.070 0.000 0.997 37 F HN 0.237 nan 8.300 nan 0.000 0.479 38 C N 1.742 120.989 119.300 -0.087 0.000 2.367 38 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 38 C C 2.928 177.843 174.990 -0.124 0.000 1.195 38 C CA 1.811 60.730 59.018 -0.165 0.000 1.756 38 C CB -1.192 26.531 27.740 -0.028 0.000 2.046 38 C HN 0.425 nan 8.230 nan 0.000 0.453 39 K N 0.684 121.063 120.400 -0.035 0.000 2.062 39 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 39 K C 2.325 178.927 176.600 0.004 0.000 1.051 39 K CA 1.516 57.796 56.287 -0.011 0.000 0.941 39 K CB -1.031 31.480 32.500 0.018 0.000 0.719 39 K HN 0.626 nan 8.250 nan 0.000 0.440 40 A N 1.195 124.045 122.820 0.051 0.000 1.865 40 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 40 A C 2.139 179.865 177.584 0.236 0.000 1.191 40 A CA 1.464 53.610 52.037 0.181 0.000 0.623 40 A CB -0.797 18.403 19.000 0.334 0.000 0.826 40 A HN 0.275 nan 8.150 nan 0.000 0.444 41 F N 1.669 121.491 119.950 -0.213 0.000 2.010 41 F HA -0.203 4.324 4.527 -0.000 0.000 0.296 41 F C 2.006 177.751 175.800 -0.092 0.000 1.146 41 F CA 2.188 60.042 58.000 -0.243 0.000 1.181 41 F CB -0.557 37.812 39.000 -1.052 0.000 0.965 41 F HN 0.231 nan 8.300 nan 0.000 0.480 42 N N 0.881 119.440 118.700 -0.235 0.000 2.417 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 42 N C 1.829 177.225 175.510 -0.190 0.000 1.027 42 N CA 1.066 53.963 53.050 -0.256 0.000 0.891 42 N CB -0.601 37.829 38.487 -0.095 0.000 0.956 42 N HN 0.478 nan 8.380 nan 0.000 0.442 43 A N 1.549 124.299 122.820 -0.116 0.000 1.855 43 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 43 A C 2.163 179.692 177.584 -0.093 0.000 1.191 43 A CA 1.280 53.276 52.037 -0.068 0.000 0.613 43 A CB -0.260 18.735 19.000 -0.010 0.000 0.829 43 A HN 0.210 nan 8.150 nan 0.000 0.442 44 K N -0.442 119.894 120.400 -0.107 0.000 2.296 44 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 44 K C 1.989 178.482 176.600 -0.177 0.000 1.048 44 K CA 1.323 57.543 56.287 -0.113 0.000 0.966 44 K CB -0.242 32.211 32.500 -0.078 0.000 0.754 44 K HN 0.712 nan 8.250 nan 0.000 0.466 45 T N -0.336 114.027 114.554 -0.319 0.000 2.977 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 45 T C 1.291 175.878 174.700 -0.189 0.000 1.105 45 T CA 1.113 63.003 62.100 -0.351 0.000 1.116 45 T CB -0.140 68.370 68.868 -0.597 0.000 0.878 45 T HN 0.052 nan 8.240 nan 0.000 0.509 46 D N 1.555 121.868 120.400 -0.146 0.000 2.097 46 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 46 D C 2.430 178.687 176.300 -0.070 0.000 0.984 46 D CA 1.365 55.310 54.000 -0.091 0.000 0.826 46 D CB -0.233 40.524 40.800 -0.072 0.000 0.973 46 D HN 0.446 nan 8.370 nan 0.000 0.460 47 S N 0.652 116.310 115.700 -0.070 0.000 2.355 47 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 47 S C 1.347 175.919 174.600 -0.048 0.000 1.031 47 S CA 0.025 58.194 58.200 -0.051 0.000 0.993 47 S CB 0.182 63.353 63.200 -0.047 0.000 0.859 47 S HN 0.242 nan 8.310 nan 0.000 0.453 48 I N 2.368 122.901 120.570 -0.062 0.000 2.938 48 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 48 I C -0.080 176.013 176.117 -0.041 0.000 1.182 48 I CA -0.523 60.749 61.300 -0.047 0.000 1.388 48 I CB 0.489 38.456 38.000 -0.055 0.000 1.390 48 I HN 0.110 nan 8.210 nan 0.000 0.600 49 E N 6.165 126.352 120.200 -0.021 0.000 2.868 49 E HA -0.092 4.258 4.350 -0.000 0.000 0.246 49 E C -0.589 176.001 176.600 -0.018 0.000 0.962 49 E CA 0.668 57.060 56.400 -0.013 0.000 0.955 49 E CB -0.071 29.629 29.700 0.000 0.000 0.903 49 E HN 0.362 nan 8.360 nan 0.000 0.524 50 K N 0.575 120.963 120.400 -0.020 0.000 2.218 50 K HA 0.312 4.632 4.320 -0.000 0.000 0.276 50 K C 1.080 177.677 176.600 -0.005 0.000 1.022 50 K CA 0.318 56.593 56.287 -0.021 0.000 0.946 50 K CB 0.991 33.476 32.500 -0.024 0.000 1.000 50 K HN 0.685 nan 8.250 nan 0.000 0.468 51 G N 1.740 110.541 108.800 0.003 0.000 2.176 51 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 51 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 51 G C -0.088 174.824 174.900 0.020 0.000 0.979 51 G CA -0.288 44.819 45.100 0.011 0.000 0.641 51 G HN 0.440 nan 8.290 nan 0.000 0.530 52 L N 2.249 123.486 121.223 0.023 0.000 2.287 52 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 52 L C -1.859 175.044 176.870 0.055 0.000 1.022 52 L CA -2.207 52.653 54.840 0.033 0.000 0.814 52 L CB 1.756 43.831 42.059 0.027 0.000 1.217 52 L HN -0.066 nan 8.230 nan 0.000 0.420 53 P HA 0.035 nan 4.420 nan 0.000 0.264 53 P C -0.759 176.599 177.300 0.096 0.000 1.229 53 P CA 0.046 63.194 63.100 0.079 0.000 0.780 53 P CB 1.153 32.886 31.700 0.056 0.000 0.808 54 I N 6.913 127.574 120.570 0.152 0.000 2.362 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 54 I C -2.494 173.741 176.117 0.197 0.000 0.994 54 I CA -3.531 57.872 61.300 0.171 0.000 1.158 54 I CB 2.356 40.473 38.000 0.194 0.000 1.315 54 I HN 0.135 nan 8.210 nan 0.000 0.451 55 P HA 0.113 nan 4.420 nan 0.000 0.282 55 P C -0.749 176.628 177.300 0.128 0.000 1.274 55 P CA 0.003 63.160 63.100 0.095 0.000 0.770 55 P CB 1.793 33.532 31.700 0.065 0.000 0.867 56 V N 5.273 125.244 119.914 0.096 0.000 2.581 56 V HA 0.372 4.492 4.120 -0.000 0.000 0.303 56 V C -0.648 175.456 176.094 0.017 0.000 1.041 56 V CA -0.866 61.524 62.300 0.150 0.000 0.907 56 V CB 2.311 34.286 31.823 0.253 0.000 0.994 56 V HN 0.217 nan 8.190 nan 0.000 0.442 57 V N 8.040 127.968 119.914 0.024 0.000 2.334 57 V HA 0.485 4.605 4.120 -0.000 0.000 0.281 57 V C 0.038 176.005 176.094 -0.211 0.000 1.016 57 V CA -0.374 61.836 62.300 -0.151 0.000 0.832 57 V CB 1.234 32.959 31.823 -0.163 0.000 0.999 57 V HN 0.696 nan 8.190 nan 0.000 0.439 58 I N 3.792 124.156 120.570 -0.343 0.000 2.385 58 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 58 I C 0.380 176.239 176.117 -0.431 0.000 0.988 58 I CA 0.012 61.124 61.300 -0.314 0.000 1.265 58 I CB 1.830 39.511 38.000 -0.531 0.000 1.388 58 I HN 0.558 nan 8.210 nan 0.000 0.480 59 T N 6.283 120.661 114.554 -0.294 0.000 2.833 59 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 59 T C -0.595 173.879 174.700 -0.376 0.000 1.015 59 T CA -0.447 61.476 62.100 -0.294 0.000 0.963 59 T CB 0.576 69.374 68.868 -0.116 0.000 0.955 59 T HN 0.239 nan 8.240 nan 0.000 0.449 60 V N 6.469 126.200 119.914 -0.304 0.000 2.644 60 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 60 V C -0.567 175.345 176.094 -0.303 0.000 1.053 60 V CA -0.601 61.517 62.300 -0.303 0.000 0.987 60 V CB 0.855 32.580 31.823 -0.163 0.000 1.006 60 V HN 0.803 nan 8.190 nan 0.000 0.472 61 Y N 1.051 121.417 120.300 0.109 0.000 2.618 61 Y HA 0.616 5.166 4.550 -0.000 0.000 0.326 61 Y C 1.383 177.321 175.900 0.063 0.000 1.168 61 Y CA -0.516 57.633 58.100 0.082 0.000 1.269 61 Y CB 0.761 39.268 38.460 0.079 0.000 1.388 61 Y HN 0.551 nan 8.280 nan 0.000 0.528 62 A N -0.301 122.661 122.820 0.236 0.000 2.019 62 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 62 A C 1.771 179.431 177.584 0.126 0.000 1.164 62 A CA 1.896 54.013 52.037 0.133 0.000 0.644 62 A CB -0.691 18.367 19.000 0.096 0.000 0.805 62 A HN 0.859 nan 8.150 nan 0.000 0.449 63 D N -0.835 119.667 120.400 0.170 0.000 2.378 63 D HA -0.140 4.500 4.640 -0.000 0.000 0.222 63 D C 0.802 177.192 176.300 0.150 0.000 0.980 63 D CA 0.733 54.820 54.000 0.145 0.000 0.907 63 D CB -0.093 40.801 40.800 0.157 0.000 0.899 63 D HN 0.476 nan 8.370 nan 0.000 0.527 64 R N -0.974 119.620 120.500 0.157 0.000 3.785 64 R HA -0.168 4.172 4.340 -0.000 0.000 0.476 64 R C 0.810 177.236 176.300 0.210 0.000 0.905 64 R CA 0.909 57.084 56.100 0.126 0.000 1.412 64 R CB -2.233 28.121 30.300 0.090 0.000 2.077 64 R HN 0.097 nan 8.270 nan 0.000 0.504 65 S N -0.110 115.753 115.700 0.271 0.000 2.633 65 S HA 0.638 5.108 4.470 -0.000 0.000 0.257 65 S C -0.149 174.688 174.600 0.394 0.000 1.265 65 S CA 0.055 58.457 58.200 0.337 0.000 0.980 65 S CB 0.504 63.862 63.200 0.262 0.000 1.017 65 S HN 0.291 nan 8.310 nan 0.000 0.577 66 F N -1.524 118.449 119.950 0.038 0.000 2.770 66 F HA 0.644 5.171 4.527 -0.000 0.000 0.313 66 F C -0.736 175.116 175.800 0.086 0.000 1.154 66 F CA -0.739 57.183 58.000 -0.130 0.000 0.923 66 F CB 0.974 39.871 39.000 -0.173 0.000 1.301 66 F HN 0.645 nan 8.300 nan 0.000 0.449 67 T N -0.306 114.333 114.554 0.141 0.000 2.896 67 T HA 0.892 5.242 4.350 -0.000 0.000 0.297 67 T C -1.363 173.544 174.700 0.345 0.000 1.108 67 T CA -0.730 61.487 62.100 0.195 0.000 1.004 67 T CB 2.359 71.314 68.868 0.145 0.000 1.159 67 T HN 1.370 nan 8.240 nan 0.000 0.499 68 F N -0.296 119.710 119.950 0.093 0.000 2.608 68 F HA 0.716 5.243 4.527 0.000 0.000 0.309 68 F C -1.034 174.837 175.800 0.119 0.000 1.103 68 F CA -1.811 56.246 58.000 0.094 0.000 0.954 68 F CB 1.134 40.252 39.000 0.198 0.000 1.267 68 F HN 0.588 nan 8.300 nan 0.000 0.444 69 V N -0.201 119.809 119.914 0.160 0.000 2.357 69 V HA 0.616 4.736 4.120 -0.000 0.000 0.284 69 V C -0.121 176.085 176.094 0.187 0.000 1.018 69 V CA -0.393 61.964 62.300 0.095 0.000 0.841 69 V CB 0.642 32.511 31.823 0.077 0.000 0.991 69 V HN 1.097 nan 8.190 nan 0.000 0.437 70 T N 5.374 120.044 114.554 0.193 0.000 2.737 70 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 70 T C 0.261 175.047 174.700 0.143 0.000 0.922 70 T CA -0.076 62.170 62.100 0.244 0.000 1.079 70 T CB 0.029 69.042 68.868 0.243 0.000 0.892 70 T HN 0.919 nan 8.240 nan 0.000 0.514 71 K N 2.547 123.031 120.400 0.140 0.000 2.772 71 K HA 0.473 4.793 4.320 -0.000 0.000 0.312 71 K C 0.432 177.083 176.600 0.085 0.000 0.981 71 K CA -0.808 55.536 56.287 0.096 0.000 1.289 71 K CB 0.128 32.681 32.500 0.088 0.000 1.516 71 K HN 0.509 nan 8.250 nan 0.000 0.674 72 T N 2.263 116.858 114.554 0.068 0.000 2.895 72 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 72 T C -2.606 172.130 174.700 0.061 0.000 1.014 72 T CA -2.574 59.560 62.100 0.057 0.000 1.037 72 T CB 1.055 69.948 68.868 0.042 0.000 1.006 72 T HN 0.197 nan 8.240 nan 0.000 0.468 73 P HA 0.181 nan 4.420 nan 0.000 0.267 73 P C -2.687 174.640 177.300 0.044 0.000 1.200 73 P CA -1.108 62.025 63.100 0.055 0.000 0.772 73 P CB -0.737 30.991 31.700 0.048 0.000 0.855 74 P HA -0.101 nan 4.420 nan 0.000 0.266 74 P C 0.874 178.191 177.300 0.028 0.000 1.186 74 P CA 0.566 63.686 63.100 0.033 0.000 0.767 74 P CB 0.107 31.825 31.700 0.030 0.000 0.820 75 A N 3.597 126.432 122.820 0.024 0.000 1.933 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 75 A C 2.131 179.726 177.584 0.018 0.000 1.175 75 A CA 2.062 54.111 52.037 0.020 0.000 0.628 75 A CB -1.596 17.415 19.000 0.018 0.000 0.814 75 A HN 0.557 nan 8.150 nan 0.000 0.444 76 A N -0.392 122.439 122.820 0.017 0.000 1.883 76 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 76 A C 2.246 179.839 177.584 0.016 0.000 1.186 76 A CA 1.991 54.037 52.037 0.015 0.000 0.624 76 A CB -1.045 17.964 19.000 0.014 0.000 0.822 76 A HN 0.424 nan 8.150 nan 0.000 0.444 77 V N 0.198 120.124 119.914 0.019 0.000 2.295 77 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 77 V C 2.569 178.674 176.094 0.018 0.000 1.049 77 V CA 1.972 64.283 62.300 0.019 0.000 1.024 77 V CB -0.895 30.943 31.823 0.025 0.000 0.648 77 V HN 0.571 nan 8.190 nan 0.000 0.447 78 L N -0.657 120.578 121.223 0.019 0.000 2.079 78 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 78 L C 2.413 179.292 176.870 0.014 0.000 1.081 78 L CA 1.507 56.357 54.840 0.017 0.000 0.752 78 L CB -0.571 41.499 42.059 0.018 0.000 0.896 78 L HN 0.322 nan 8.230 nan 0.000 0.433 79 L N -0.585 120.646 121.223 0.013 0.000 2.093 79 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 79 L C 2.619 179.495 176.870 0.010 0.000 1.085 79 L CA 1.189 56.035 54.840 0.011 0.000 0.755 79 L CB -0.444 41.621 42.059 0.011 0.000 0.904 79 L HN 0.223 nan 8.230 nan 0.000 0.435 80 K N 0.373 120.780 120.400 0.011 0.000 2.057 80 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 80 K C 2.129 178.735 176.600 0.009 0.000 1.049 80 K CA 1.353 57.646 56.287 0.010 0.000 0.931 80 K CB -0.048 32.459 32.500 0.011 0.000 0.714 80 K HN 0.304 nan 8.250 nan 0.000 0.440 81 K N 0.593 120.999 120.400 0.010 0.000 2.001 81 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 81 K C 2.335 178.940 176.600 0.008 0.000 1.048 81 K CA 1.262 57.555 56.287 0.009 0.000 0.932 81 K CB -0.256 32.250 32.500 0.011 0.000 0.715 81 K HN 0.093 nan 8.250 nan 0.000 0.437 82 A N 1.754 124.579 122.820 0.008 0.000 1.917 82 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 82 A C 2.378 179.966 177.584 0.007 0.000 1.182 82 A CA 2.142 54.183 52.037 0.007 0.000 0.633 82 A CB -0.794 18.211 19.000 0.008 0.000 0.819 82 A HN 0.379 nan 8.150 nan 0.000 0.448 83 A N -2.104 120.720 122.820 0.007 0.000 2.119 83 A HA 0.369 4.689 4.320 -0.000 0.000 0.216 83 A C 2.002 179.589 177.584 0.006 0.000 1.152 83 A CA 1.381 53.422 52.037 0.006 0.000 0.708 83 A CB -0.983 18.021 19.000 0.006 0.000 0.805 83 A HN 2.018 nan 8.150 nan 0.000 0.460 84 G N -0.451 108.353 108.800 0.006 0.000 2.143 84 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 84 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 84 G C 0.269 175.172 174.900 0.005 0.000 0.991 84 G CA 0.506 45.610 45.100 0.005 0.000 0.689 84 G HN 1.310 nan 8.290 nan 0.000 0.522 85 I N -4.027 116.547 120.570 0.006 0.000 3.062 85 I HA 0.758 4.928 4.170 -0.000 0.000 0.318 85 I C 1.118 177.238 176.117 0.006 0.000 1.026 85 I CA -1.237 60.067 61.300 0.006 0.000 1.096 85 I CB 1.066 39.069 38.000 0.006 0.000 1.348 85 I HN -0.109 nan 8.210 nan 0.000 0.543 86 K N 0.604 121.008 120.400 0.006 0.000 2.287 86 K HA 0.232 4.552 4.320 -0.000 0.000 0.199 86 K C 0.714 177.318 176.600 0.007 0.000 1.061 86 K CA 0.324 56.615 56.287 0.006 0.000 0.976 86 K CB 0.514 33.017 32.500 0.005 0.000 0.898 86 K HN 0.700 nan 8.250 nan 0.000 0.492 87 S N -0.918 114.785 115.700 0.006 0.000 2.740 87 S HA 0.569 5.039 4.470 -0.000 0.000 0.300 87 S C 0.147 174.750 174.600 0.006 0.000 1.147 87 S CA -0.636 57.567 58.200 0.006 0.000 0.871 87 S CB 1.271 64.474 63.200 0.005 0.000 1.173 87 S HN 0.240 nan 8.310 nan 0.000 0.510 88 G N 0.977 109.780 108.800 0.005 0.000 2.467 88 G HA2 0.266 4.226 3.960 -0.000 0.000 0.243 88 G HA3 0.266 4.226 3.960 -0.000 0.000 0.243 88 G C 0.783 175.686 174.900 0.004 0.000 1.521 88 G CA 0.501 45.605 45.100 0.005 0.000 1.055 88 G HN 1.258 nan 8.290 nan 0.000 0.553 89 S N -2.481 113.221 115.700 0.004 0.000 2.666 89 S HA 0.416 4.886 4.470 -0.000 0.000 0.239 89 S C 1.719 176.321 174.600 0.003 0.000 1.031 89 S CA 0.803 59.005 58.200 0.004 0.000 1.015 89 S CB 0.558 63.760 63.200 0.004 0.000 0.981 89 S HN 2.211 nan 8.310 nan 0.000 0.547 90 G N 2.355 111.157 108.800 0.003 0.000 4.148 90 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.221 90 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.221 90 G C 0.097 174.998 174.900 0.002 0.000 1.373 90 G CA 0.658 45.760 45.100 0.003 0.000 0.940 90 G HN 0.556 nan 8.290 nan 0.000 0.610 91 K N 2.427 122.829 120.400 0.002 0.000 2.602 91 K HA 0.539 4.859 4.320 -0.000 0.000 0.201 91 K C -2.514 174.088 176.600 0.003 0.000 1.070 91 K CA -1.869 54.420 56.287 0.002 0.000 1.026 91 K CB 1.511 34.012 32.500 0.002 0.000 1.534 91 K HN 0.293 nan 8.250 nan 0.000 0.560 92 P HA -0.070 nan 4.420 nan 0.000 0.268 92 P C -0.074 177.228 177.300 0.003 0.000 1.189 92 P CA 0.582 63.684 63.100 0.003 0.000 0.771 92 P CB 0.392 32.094 31.700 0.004 0.000 0.822 93 N N -0.952 117.750 118.700 0.003 0.000 2.292 93 N HA -0.316 4.424 4.740 -0.000 0.000 0.219 93 N C 1.232 176.743 175.510 0.003 0.000 1.011 93 N CA 1.711 54.763 53.050 0.003 0.000 2.776 93 N CB -1.148 37.341 38.487 0.003 0.000 0.819 93 N HN 0.465 nan 8.380 nan 0.000 0.457 94 K N 1.452 121.854 120.400 0.002 0.000 2.031 94 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 94 K C -0.200 176.401 176.600 0.002 0.000 1.049 94 K CA 1.642 57.930 56.287 0.002 0.000 0.939 94 K CB 0.146 32.647 32.500 0.002 0.000 0.717 94 K HN 0.216 nan 8.250 nan 0.000 0.438 95 D N 0.621 121.022 120.400 0.002 0.000 2.593 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 95 D C -1.630 174.671 176.300 0.003 0.000 1.140 95 D CA -0.770 53.232 54.000 0.002 0.000 0.855 95 D CB 1.114 41.915 40.800 0.002 0.000 1.267 95 D HN 0.126 nan 8.370 nan 0.000 0.532 96 K N 2.001 122.403 120.400 0.003 0.000 2.234 96 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 96 K C 0.686 177.288 176.600 0.003 0.000 1.039 96 K CA -0.757 55.532 56.287 0.003 0.000 0.928 96 K CB 1.837 34.339 32.500 0.003 0.000 1.039 96 K HN 0.240 nan 8.250 nan 0.000 0.470 97 V N -0.322 119.594 119.914 0.004 0.000 3.471 97 V HA 0.332 4.452 4.120 -0.000 0.000 0.258 97 V C 0.680 176.776 176.094 0.004 0.000 1.192 97 V CA 0.673 62.975 62.300 0.004 0.000 1.116 97 V CB -0.185 31.641 31.823 0.004 0.000 0.792 97 V HN 0.891 nan 8.190 nan 0.000 0.459 98 G N 0.553 109.355 108.800 0.004 0.000 2.645 98 G HA2 0.619 4.579 3.960 -0.000 0.000 0.292 98 G HA3 0.619 4.579 3.960 -0.000 0.000 0.292 98 G C -1.695 173.207 174.900 0.004 0.000 1.415 98 G CA -0.528 44.574 45.100 0.004 0.000 0.785 98 G HN 0.408 nan 8.290 nan 0.000 0.483 99 K N -0.643 119.759 120.400 0.004 0.000 2.508 99 K HA 0.764 5.084 4.320 -0.000 0.000 0.260 99 K C -1.719 174.884 176.600 0.005 0.000 0.949 99 K CA -0.830 55.460 56.287 0.004 0.000 0.834 99 K CB 2.199 34.701 32.500 0.004 0.000 1.365 99 K HN 0.531 nan 8.250 nan 0.000 0.437 100 I N 1.399 121.972 120.570 0.005 0.000 2.607 100 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 100 I C -0.049 176.071 176.117 0.005 0.000 1.129 100 I CA -0.904 60.399 61.300 0.005 0.000 1.042 100 I CB 2.515 40.519 38.000 0.006 0.000 1.242 100 I HN 0.843 nan 8.210 nan 0.000 0.421 101 S N 5.411 121.114 115.700 0.005 0.000 2.576 101 S HA 0.288 4.758 4.470 -0.000 0.000 0.276 101 S C 1.136 175.739 174.600 0.005 0.000 1.339 101 S CA -0.585 57.618 58.200 0.004 0.000 1.039 101 S CB 1.363 64.566 63.200 0.004 0.000 0.902 101 S HN 0.591 nan 8.310 nan 0.000 0.516 102 R N 1.493 121.996 120.500 0.004 0.000 2.159 102 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 102 R C 2.353 178.656 176.300 0.005 0.000 1.131 102 R CA 1.410 57.513 56.100 0.005 0.000 0.982 102 R CB -1.436 28.867 30.300 0.004 0.000 0.868 102 R HN 0.884 nan 8.270 nan 0.000 0.453 103 A N 0.946 123.768 122.820 0.005 0.000 1.898 103 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 103 A C 2.119 179.706 177.584 0.005 0.000 1.181 103 A CA 0.982 53.022 52.037 0.005 0.000 0.620 103 A CB -0.308 18.694 19.000 0.004 0.000 0.819 103 A HN 0.328 nan 8.150 nan 0.000 0.442 104 Q N -0.256 119.547 119.800 0.005 0.000 2.050 104 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 104 Q C 2.079 178.083 176.000 0.007 0.000 0.980 104 Q CA 1.504 57.311 55.803 0.006 0.000 0.840 104 Q CB -0.403 28.338 28.738 0.006 0.000 0.898 104 Q HN 0.672 nan 8.270 nan 0.000 0.424 105 L N 0.594 121.821 121.223 0.007 0.000 2.079 105 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 105 L C 2.449 179.324 176.870 0.008 0.000 1.081 105 L CA 1.373 56.218 54.840 0.008 0.000 0.752 105 L CB -0.519 41.545 42.059 0.007 0.000 0.896 105 L HN 0.333 nan 8.230 nan 0.000 0.433 106 Q N -0.197 119.607 119.800 0.007 0.000 2.119 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 106 Q C 2.072 178.076 176.000 0.008 0.000 0.972 106 Q CA 1.400 57.208 55.803 0.007 0.000 0.847 106 Q CB -0.071 28.671 28.738 0.006 0.000 0.903 106 Q HN 0.591 nan 8.270 nan 0.000 0.433 107 E N 0.592 120.796 120.200 0.008 0.000 2.072 107 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 107 E C 1.973 178.579 176.600 0.010 0.000 0.985 107 E CA 0.833 57.238 56.400 0.008 0.000 0.801 107 E CB -0.035 29.669 29.700 0.007 0.000 0.750 107 E HN 0.369 nan 8.360 nan 0.000 0.452 108 I N 1.179 121.756 120.570 0.010 0.000 2.315 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 108 I C 2.510 178.635 176.117 0.013 0.000 1.117 108 I CA 0.726 62.033 61.300 0.012 0.000 1.404 108 I CB -0.271 37.737 38.000 0.012 0.000 1.071 108 I HN 0.056 nan 8.210 nan 0.000 0.419 109 A N 0.235 123.062 122.820 0.012 0.000 2.015 109 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 109 A C 2.242 179.834 177.584 0.013 0.000 1.163 109 A CA 1.547 53.592 52.037 0.012 0.000 0.646 109 A CB -0.432 18.574 19.000 0.011 0.000 0.806 109 A HN 0.389 nan 8.150 nan 0.000 0.448 110 Q N -0.393 119.414 119.800 0.011 0.000 2.187 110 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 110 Q C 1.836 177.844 176.000 0.013 0.000 0.957 110 Q CA 2.232 58.041 55.803 0.011 0.000 0.857 110 Q CB -0.609 28.134 28.738 0.009 0.000 0.929 110 Q HN 0.536 nan 8.270 nan 0.000 0.453 111 T N 0.463 115.026 114.554 0.014 0.000 2.851 111 T HA -0.000 4.350 4.350 -0.000 0.000 0.262 111 T C 1.271 175.983 174.700 0.020 0.000 1.043 111 T CA 0.969 63.078 62.100 0.016 0.000 1.140 111 T CB 0.037 68.915 68.868 0.017 0.000 0.872 111 T HN 0.146 nan 8.240 nan 0.000 0.446 112 K N 1.525 121.938 120.400 0.021 0.000 2.418 112 K HA 0.320 4.640 4.320 -0.000 0.000 0.195 112 K C 2.447 179.061 176.600 0.023 0.000 1.035 112 K CA 0.539 56.841 56.287 0.024 0.000 1.003 112 K CB -0.548 31.965 32.500 0.023 0.000 0.793 112 K HN 0.315 nan 8.250 nan 0.000 0.494 113 A N 2.102 124.933 122.820 0.019 0.000 1.929 113 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 113 A C 2.435 180.031 177.584 0.020 0.000 1.211 113 A CA 2.558 54.606 52.037 0.018 0.000 0.657 113 A CB -0.750 18.259 19.000 0.015 0.000 0.827 113 A HN 0.334 nan 8.150 nan 0.000 0.462 114 A N -0.846 121.987 122.820 0.022 0.000 1.940 114 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 114 A C 1.698 179.300 177.584 0.030 0.000 1.176 114 A CA 1.893 53.944 52.037 0.025 0.000 0.631 114 A CB -0.425 18.591 19.000 0.027 0.000 0.814 114 A HN 0.558 nan 8.150 nan 0.000 0.446 115 D N -1.127 119.292 120.400 0.032 0.000 2.360 115 D HA 0.161 4.801 4.640 -0.000 0.000 0.210 115 D C 0.443 176.762 176.300 0.031 0.000 1.047 115 D CA 0.228 54.250 54.000 0.036 0.000 0.854 115 D CB 0.096 40.921 40.800 0.042 0.000 0.936 115 D HN 0.466 nan 8.370 nan 0.000 0.514 116 M N -0.112 119.503 119.600 0.026 0.000 2.314 116 M HA 0.112 4.592 4.480 -0.000 0.000 0.342 116 M C 1.457 177.769 176.300 0.019 0.000 1.171 116 M CA -0.089 55.224 55.300 0.022 0.000 1.098 116 M CB 1.897 34.509 32.600 0.019 0.000 1.559 116 M HN -0.340 nan 8.290 nan 0.000 0.459 117 T N 1.050 115.614 114.554 0.017 0.000 3.100 117 T HA 0.109 4.459 4.350 -0.000 0.000 0.253 117 T C 0.884 175.591 174.700 0.012 0.000 1.118 117 T CA 0.263 62.372 62.100 0.015 0.000 1.058 117 T CB -0.291 68.585 68.868 0.013 0.000 0.953 117 T HN 0.888 nan 8.240 nan 0.000 0.515 118 G N 0.623 109.430 108.800 0.012 0.000 2.115 118 G HA2 0.287 4.247 3.960 -0.000 0.000 0.244 118 G HA3 0.287 4.247 3.960 -0.000 0.000 0.244 118 G C 1.134 176.040 174.900 0.010 0.000 1.105 118 G CA 0.192 45.298 45.100 0.011 0.000 0.893 118 G HN 0.457 nan 8.290 nan 0.000 0.443 119 A N 2.590 125.415 122.820 0.008 0.000 1.897 119 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 119 A C 1.226 178.814 177.584 0.007 0.000 1.181 119 A CA 1.747 53.788 52.037 0.007 0.000 0.620 119 A CB -0.164 18.840 19.000 0.006 0.000 0.821 119 A HN 0.805 nan 8.150 nan 0.000 0.443 120 D N -2.209 118.195 120.400 0.007 0.000 2.450 120 D HA 0.408 5.048 4.640 -0.000 0.000 0.238 120 D C 1.112 177.416 176.300 0.007 0.000 1.020 120 D CA -0.328 53.676 54.000 0.006 0.000 1.010 120 D CB 0.459 41.263 40.800 0.006 0.000 1.342 120 D HN 0.067 nan 8.370 nan 0.000 0.530 121 I N -1.541 119.033 120.570 0.007 0.000 2.264 121 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 121 I C 1.168 177.289 176.117 0.007 0.000 1.111 121 I CA 1.425 62.730 61.300 0.007 0.000 1.382 121 I CB -1.415 36.589 38.000 0.006 0.000 1.060 121 I HN 0.331 nan 8.210 nan 0.000 0.418 122 E N 2.276 122.480 120.200 0.006 0.000 2.058 122 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 122 E C 2.473 179.077 176.600 0.006 0.000 0.997 122 E CA 2.116 58.520 56.400 0.006 0.000 0.801 122 E CB -0.593 29.110 29.700 0.005 0.000 0.746 122 E HN 0.658 nan 8.360 nan 0.000 0.450 123 A N 0.648 123.472 122.820 0.007 0.000 1.865 123 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 123 A C 2.249 179.838 177.584 0.008 0.000 1.191 123 A CA 2.022 54.063 52.037 0.007 0.000 0.623 123 A CB -0.617 18.388 19.000 0.007 0.000 0.826 123 A HN 0.194 nan 8.150 nan 0.000 0.444 124 M N -0.851 118.754 119.600 0.009 0.000 2.108 124 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 124 M C 2.260 178.566 176.300 0.010 0.000 1.066 124 M CA 2.025 57.331 55.300 0.010 0.000 1.107 124 M CB -0.840 31.766 32.600 0.011 0.000 1.356 124 M HN 0.456 nan 8.290 nan 0.000 0.406 125 T N -0.207 114.352 114.554 0.009 0.000 2.746 125 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 125 T C 1.861 176.566 174.700 0.008 0.000 1.039 125 T CA 1.283 63.388 62.100 0.008 0.000 1.142 125 T CB -0.306 68.566 68.868 0.007 0.000 0.866 125 T HN 0.368 nan 8.240 nan 0.000 0.444 126 R N 0.682 121.186 120.500 0.008 0.000 2.092 126 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 126 R C 2.664 178.969 176.300 0.008 0.000 1.119 126 R CA 1.246 57.350 56.100 0.007 0.000 0.970 126 R CB -0.266 30.037 30.300 0.006 0.000 0.864 126 R HN 0.261 nan 8.270 nan 0.000 0.440 127 S N 0.813 116.518 115.700 0.009 0.000 2.387 127 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 127 S C 1.817 176.423 174.600 0.010 0.000 1.035 127 S CA 1.343 59.549 58.200 0.010 0.000 1.014 127 S CB -0.142 63.065 63.200 0.011 0.000 0.836 127 S HN 0.337 nan 8.310 nan 0.000 0.466 128 I N 1.083 121.659 120.570 0.011 0.000 2.584 128 I HA -0.074 4.096 4.170 -0.000 0.000 0.255 128 I C 2.336 178.458 176.117 0.010 0.000 1.145 128 I CA 0.816 62.123 61.300 0.011 0.000 1.462 128 I CB -0.359 37.648 38.000 0.012 0.000 1.102 128 I HN 0.291 nan 8.210 nan 0.000 0.433 129 E N 1.138 121.343 120.200 0.008 0.000 2.118 129 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 129 E C 2.277 178.882 176.600 0.007 0.000 0.992 129 E CA 1.261 57.666 56.400 0.007 0.000 0.804 129 E CB -0.281 29.423 29.700 0.007 0.000 0.741 129 E HN 0.585 nan 8.360 nan 0.000 0.458 130 G N 1.010 109.814 108.800 0.008 0.000 2.443 130 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 130 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 130 G C 1.759 176.664 174.900 0.008 0.000 1.131 130 G CA 1.374 46.478 45.100 0.007 0.000 0.775 130 G HN 0.391 nan 8.290 nan 0.000 0.547 131 T N -1.383 113.177 114.554 0.009 0.000 2.896 131 T HA 0.307 4.657 4.350 -0.000 0.000 0.263 131 T C 2.554 177.259 174.700 0.009 0.000 1.050 131 T CA 1.496 63.601 62.100 0.009 0.000 1.140 131 T CB -0.204 68.671 68.868 0.011 0.000 0.877 131 T HN 0.243 nan 8.240 nan 0.000 0.457 132 A N 2.266 125.090 122.820 0.008 0.000 1.873 132 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 132 A C 2.579 180.167 177.584 0.006 0.000 1.186 132 A CA 1.154 53.196 52.037 0.007 0.000 0.616 132 A CB -0.629 18.376 19.000 0.007 0.000 0.823 132 A HN 0.540 nan 8.150 nan 0.000 0.442 133 R N 0.025 120.529 120.500 0.006 0.000 2.193 133 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 133 R C 1.869 178.172 176.300 0.005 0.000 1.110 133 R CA 1.334 57.438 56.100 0.005 0.000 0.988 133 R CB -0.255 30.048 30.300 0.005 0.000 0.871 133 R HN 0.464 nan 8.270 nan 0.000 0.458 134 S N 0.293 115.996 115.700 0.006 0.000 2.528 134 S HA 0.119 4.589 4.470 -0.000 0.000 0.219 134 S C 1.529 176.133 174.600 0.006 0.000 0.985 134 S CA 0.549 58.752 58.200 0.006 0.000 0.914 134 S CB 0.267 63.471 63.200 0.006 0.000 0.776 134 S HN 0.246 nan 8.310 nan 0.000 0.526 135 M N 0.246 119.849 119.600 0.006 0.000 2.371 135 M HA 0.243 4.723 4.480 -0.000 0.000 0.246 135 M C 1.263 177.567 176.300 0.005 0.000 1.103 135 M CA 0.223 55.527 55.300 0.006 0.000 1.010 135 M CB 0.496 33.100 32.600 0.007 0.000 1.457 135 M HN 0.372 nan 8.290 nan 0.000 0.486 136 G N 2.027 110.830 108.800 0.005 0.000 2.160 136 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 136 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 136 G C -0.210 174.693 174.900 0.005 0.000 1.022 136 G CA -0.243 44.860 45.100 0.004 0.000 0.741 136 G HN 0.413 nan 8.290 nan 0.000 0.508 137 L N 0.937 122.163 121.223 0.005 0.000 2.262 137 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 137 L C 0.859 177.732 176.870 0.005 0.000 1.035 137 L CA -1.138 53.706 54.840 0.005 0.000 0.820 137 L CB 1.509 43.572 42.059 0.006 0.000 1.204 137 L HN -0.042 nan 8.230 nan 0.000 0.424 138 V N 4.029 123.946 119.914 0.004 0.000 3.003 138 V HA 0.240 4.360 4.120 -0.000 0.000 0.305 138 V C 0.275 176.371 176.094 0.004 0.000 1.078 138 V CA -0.448 61.855 62.300 0.004 0.000 1.083 138 V CB 1.977 33.803 31.823 0.004 0.000 1.039 138 V HN 0.426 nan 8.190 nan 0.000 0.481 139 V N 3.365 123.282 119.914 0.004 0.000 2.443 139 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 139 V C -0.340 175.756 176.094 0.004 0.000 1.021 139 V CA -0.680 61.623 62.300 0.004 0.000 0.848 139 V CB 1.713 33.539 31.823 0.005 0.000 0.998 139 V HN 0.983 nan 8.190 nan 0.000 0.424 140 E N 2.676 122.878 120.200 0.004 0.000 2.134 140 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 140 E C -0.673 175.929 176.600 0.003 0.000 0.959 140 E CA -0.593 55.809 56.400 0.003 0.000 0.783 140 E CB 2.240 31.942 29.700 0.003 0.000 1.095 140 E HN 0.624 nan 8.360 nan 0.000 0.399 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.003 0.000 0.868 141 D CB 0.000 40.802 40.800 0.003 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683