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 2qox_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 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N 0.380 120.775 120.400 -0.008 0.000 2.571 2 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 2 K C -2.120 174.476 176.600 -0.007 0.000 0.956 2 K CA -0.455 55.827 56.287 -0.009 0.000 0.822 2 K CB 1.534 34.026 32.500 -0.014 0.000 1.286 2 K HN 0.267 nan 8.250 nan 0.000 0.439 3 K N 1.255 121.652 120.400 -0.005 0.000 2.762 3 K HA 0.373 4.693 4.320 -0.000 0.000 0.272 3 K C -1.550 175.048 176.600 -0.004 0.000 1.093 3 K CA -0.532 55.753 56.287 -0.002 0.000 1.048 3 K CB 2.029 34.528 32.500 -0.002 0.000 1.304 3 K HN 0.462 nan 8.250 nan 0.000 0.511 4 V N 2.301 122.214 119.914 -0.003 0.000 3.049 4 V HA 0.393 4.513 4.120 -0.000 0.000 0.309 4 V C -0.915 175.178 176.094 -0.001 0.000 1.148 4 V CA -0.794 61.504 62.300 -0.004 0.000 0.990 4 V CB 2.120 33.940 31.823 -0.005 0.000 1.039 4 V HN 0.833 nan 8.190 nan 0.000 0.430 5 Q N 4.490 124.285 119.800 -0.007 0.000 2.523 5 Q HA 0.345 4.685 4.340 -0.000 0.000 0.322 5 Q C 0.139 176.143 176.000 0.006 0.000 1.284 5 Q CA 0.593 56.389 55.803 -0.010 0.000 1.035 5 Q CB 0.105 28.832 28.738 -0.019 0.000 1.307 5 Q HN 2.517 nan 8.270 nan 0.000 0.468 6 A N -0.096 122.726 122.820 0.002 0.000 2.435 6 A HA -0.034 4.286 4.320 -0.000 0.000 0.686 6 A C -0.340 177.313 177.584 0.115 0.000 0.138 6 A CA -0.016 52.041 52.037 0.033 0.000 0.024 6 A CB -1.711 17.316 19.000 0.045 0.000 3.974 6 A HN 2.085 nan 8.150 nan 0.000 0.548 7 Y N -0.557 119.694 120.300 -0.082 0.000 2.903 7 Y HA -0.031 4.519 4.550 0.000 0.000 0.119 7 Y C 0.476 176.326 175.900 -0.083 0.000 1.882 7 Y CA 1.778 59.832 58.100 -0.077 0.000 1.019 7 Y CB -1.080 37.357 38.460 -0.038 0.000 1.646 7 Y HN 2.257 nan 8.280 nan 0.000 0.329 8 V N 1.950 121.746 119.914 -0.198 0.000 2.997 8 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 8 V C 0.004 175.955 176.094 -0.239 0.000 1.066 8 V CA -1.073 61.121 62.300 -0.177 0.000 1.039 8 V CB 2.079 33.769 31.823 -0.222 0.000 1.081 8 V HN 0.497 nan 8.190 nan 0.000 0.467 9 K N 2.911 123.225 120.400 -0.143 0.000 2.501 9 K HA 0.811 5.131 4.320 -0.000 0.000 0.252 9 K C -1.659 174.879 176.600 -0.102 0.000 0.934 9 K CA -0.629 55.589 56.287 -0.116 0.000 0.797 9 K CB 2.076 34.563 32.500 -0.022 0.000 1.270 9 K HN 0.806 nan 8.250 nan 0.000 0.431 10 L N -1.471 119.688 121.223 -0.106 0.000 2.622 10 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 10 L C -1.426 175.407 176.870 -0.062 0.000 0.996 10 L CA -0.859 53.927 54.840 -0.090 0.000 0.858 10 L CB 1.745 43.725 42.059 -0.132 0.000 1.449 10 L HN 0.511 nan 8.230 nan 0.000 0.411 11 Q N 1.318 121.096 119.800 -0.036 0.000 2.462 11 Q HA 0.673 5.013 4.340 -0.000 0.000 0.247 11 Q C -0.958 175.038 176.000 -0.007 0.000 1.044 11 Q CA -0.555 55.246 55.803 -0.003 0.000 0.803 11 Q CB 2.460 31.207 28.738 0.015 0.000 1.190 11 Q HN 0.604 nan 8.270 nan 0.000 0.507 12 V N 1.422 121.324 119.914 -0.021 0.000 2.667 12 V HA 0.788 4.908 4.120 -0.000 0.000 0.308 12 V C -0.096 176.073 176.094 0.125 0.000 1.048 12 V CA -0.555 61.741 62.300 -0.007 0.000 0.928 12 V CB 1.564 33.303 31.823 -0.140 0.000 1.004 12 V HN 0.863 nan 8.190 nan 0.000 0.444 13 A N 4.476 127.368 122.820 0.119 0.000 2.504 13 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 13 A C 1.548 179.274 177.584 0.235 0.000 1.100 13 A CA 0.800 52.920 52.037 0.138 0.000 0.786 13 A CB -0.313 18.737 19.000 0.084 0.000 1.050 13 A HN 1.884 nan 8.150 nan 0.000 0.512 14 A N 0.925 123.823 122.820 0.130 0.000 1.821 14 A HA 0.281 4.601 4.320 -0.000 0.000 0.215 14 A C 1.649 179.226 177.584 -0.012 0.000 1.216 14 A CA 1.639 53.703 52.037 0.046 0.000 0.615 14 A CB -1.207 17.791 19.000 -0.003 0.000 0.862 14 A HN 1.842 nan 8.150 nan 0.000 0.450 15 G N -0.928 107.865 108.800 -0.011 0.000 3.515 15 G HA2 0.502 4.462 3.960 -0.000 0.000 0.288 15 G HA3 0.502 4.462 3.960 -0.000 0.000 0.288 15 G C -0.556 174.352 174.900 0.013 0.000 1.012 15 G CA 0.150 45.234 45.100 -0.026 0.000 1.689 15 G HN 0.455 nan 8.290 nan 0.000 0.572 16 M N 1.144 120.777 119.600 0.056 0.000 2.389 16 M HA 0.630 5.110 4.480 -0.000 0.000 0.287 16 M C -1.499 174.840 176.300 0.066 0.000 1.063 16 M CA -0.436 54.892 55.300 0.048 0.000 0.913 16 M CB 1.166 33.789 32.600 0.038 0.000 1.883 16 M HN 0.997 nan 8.290 nan 0.000 0.508 17 A N 3.327 126.162 122.820 0.025 0.000 2.544 17 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 17 A C 0.065 177.645 177.584 -0.007 0.000 1.055 17 A CA 0.328 52.363 52.037 -0.003 0.000 0.651 17 A CB 0.937 19.903 19.000 -0.056 0.000 1.296 17 A HN 1.567 nan 8.150 nan 0.000 0.431 18 N N -1.944 116.755 118.700 -0.003 0.000 2.993 18 N HA -0.103 4.637 4.740 -0.000 0.000 0.171 18 N C -2.344 173.166 175.510 0.000 0.000 1.446 18 N CA 1.165 54.218 53.050 0.005 0.000 1.542 18 N CB -2.064 36.425 38.487 0.004 0.000 1.042 18 N HN 0.509 nan 8.380 nan 0.000 0.638 19 P HA 0.029 nan 4.420 nan 0.000 0.264 19 P C 0.763 178.056 177.300 -0.012 0.000 1.179 19 P CA 0.613 63.709 63.100 -0.006 0.000 0.763 19 P CB 0.701 32.398 31.700 -0.005 0.000 0.806 20 S N 4.122 119.814 115.700 -0.013 0.000 2.338 20 S HA -0.051 4.419 4.470 -0.000 0.000 0.218 20 S C -0.762 173.824 174.600 -0.024 0.000 1.032 20 S CA 1.571 59.759 58.200 -0.019 0.000 0.999 20 S CB -1.590 61.599 63.200 -0.017 0.000 0.905 20 S HN 0.361 nan 8.310 nan 0.000 0.439 21 P HA -0.025 nan 4.420 nan 0.000 0.213 21 P C -1.434 175.852 177.300 -0.025 0.000 1.170 21 P CA 1.843 64.930 63.100 -0.021 0.000 0.902 21 P CB -0.950 30.741 31.700 -0.015 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.165 178.443 177.300 -0.037 0.000 1.170 22 P CA 1.242 64.327 63.100 -0.025 0.000 0.893 22 P CB -0.262 31.429 31.700 -0.016 0.000 0.784 23 V N -2.206 117.687 119.914 -0.034 0.000 6.292 23 V HA 0.461 4.581 4.120 -0.000 0.000 0.171 23 V C 1.808 177.869 176.094 -0.054 0.000 1.422 23 V CA 0.363 62.635 62.300 -0.046 0.000 1.121 23 V CB -0.929 30.886 31.823 -0.014 0.000 2.044 23 V HN 0.335 nan 8.190 nan 0.000 0.328 24 G N 1.128 109.900 108.800 -0.046 0.000 2.699 24 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.347 24 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.347 24 G C -0.897 173.958 174.900 -0.075 0.000 1.225 24 G CA 1.165 46.234 45.100 -0.052 0.000 0.973 24 G HN 0.518 nan 8.290 nan 0.000 0.551 25 P HA -0.088 nan 4.420 nan 0.000 0.218 25 P C 2.232 179.482 177.300 -0.083 0.000 1.150 25 P CA 3.186 66.247 63.100 -0.065 0.000 0.841 25 P CB -0.424 31.247 31.700 -0.048 0.000 0.784 26 A N 0.238 123.005 122.820 -0.089 0.000 1.863 26 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 26 A C 2.091 179.592 177.584 -0.139 0.000 1.233 26 A CA 2.613 54.587 52.037 -0.105 0.000 0.655 26 A CB -1.800 17.133 19.000 -0.110 0.000 0.839 26 A HN 0.345 nan 8.150 nan 0.000 0.454 27 L N -3.132 117.976 121.223 -0.191 0.000 2.529 27 L HA 0.370 4.710 4.340 -0.000 0.000 0.223 27 L C 2.108 178.839 176.870 -0.231 0.000 1.113 27 L CA 0.988 55.675 54.840 -0.256 0.000 0.861 27 L CB -0.856 40.961 42.059 -0.403 0.000 1.012 27 L HN 0.275 nan 8.230 nan 0.000 0.461 28 G N 0.595 109.288 108.800 -0.177 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 1.433 176.265 174.900 -0.114 0.000 1.130 28 G CA 0.898 45.913 45.100 -0.140 0.000 0.760 28 G HN 0.566 nan 8.290 nan 0.000 0.557 29 Q N -0.252 119.486 119.800 -0.104 0.000 2.050 29 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 29 Q C 2.739 178.688 176.000 -0.084 0.000 0.980 29 Q CA 1.272 57.027 55.803 -0.080 0.000 0.840 29 Q CB -0.197 28.499 28.738 -0.070 0.000 0.898 29 Q HN 0.380 nan 8.270 nan 0.000 0.424 30 Q N -0.625 119.108 119.800 -0.112 0.000 2.234 30 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 30 Q C 1.256 177.193 176.000 -0.105 0.000 0.980 30 Q CA 1.425 57.162 55.803 -0.111 0.000 0.869 30 Q CB -0.038 28.606 28.738 -0.155 0.000 0.912 30 Q HN 0.616 nan 8.270 nan 0.000 0.436 31 G N -0.408 108.318 108.800 -0.123 0.000 2.141 31 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.164 31 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.164 31 G C -0.040 174.776 174.900 -0.139 0.000 1.009 31 G CA 0.032 45.074 45.100 -0.096 0.000 0.677 31 G HN 0.152 nan 8.290 nan 0.000 0.508 32 V N 0.432 120.189 119.914 -0.260 0.000 2.881 32 V HA 0.265 4.385 4.120 -0.000 0.000 0.303 32 V C 0.866 176.784 176.094 -0.294 0.000 1.070 32 V CA -0.334 61.683 62.300 -0.471 0.000 1.074 32 V CB 1.242 32.589 31.823 -0.794 0.000 1.012 32 V HN 0.404 nan 8.190 nan 0.000 0.482 33 N N 3.688 122.266 118.700 -0.203 0.000 2.521 33 N HA 0.207 4.947 4.740 -0.000 0.000 0.236 33 N C 0.836 176.385 175.510 0.066 0.000 1.067 33 N CA -0.631 52.451 53.050 0.054 0.000 0.939 33 N CB 0.719 39.370 38.487 0.273 0.000 1.201 33 N HN 0.521 nan 8.380 nan 0.000 0.511 34 I N 1.597 122.167 120.570 -0.000 0.000 2.074 34 I HA -0.358 3.812 4.170 -0.000 0.000 0.238 34 I C 2.486 178.674 176.117 0.118 0.000 1.037 34 I CA 1.733 63.057 61.300 0.040 0.000 1.301 34 I CB -0.809 37.197 38.000 0.008 0.000 1.016 34 I HN 0.589 nan 8.210 nan 0.000 0.400 35 M N 0.905 120.560 119.600 0.092 0.000 2.151 35 M HA -0.276 4.204 4.480 -0.000 0.000 0.256 35 M C 2.292 178.669 176.300 0.128 0.000 1.072 35 M CA 2.076 57.429 55.300 0.088 0.000 1.090 35 M CB -0.825 31.816 32.600 0.069 0.000 1.294 35 M HN 0.322 nan 8.290 nan 0.000 0.415 36 E N -1.084 119.230 120.200 0.190 0.000 2.033 36 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 36 E C 2.036 178.803 176.600 0.279 0.000 1.011 36 E CA 2.082 58.616 56.400 0.224 0.000 0.815 36 E CB -0.565 29.302 29.700 0.278 0.000 0.755 36 E HN 0.570 nan 8.360 nan 0.000 0.451 37 F N 1.542 121.658 119.950 0.276 0.000 2.126 37 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 37 F C 2.616 178.450 175.800 0.057 0.000 1.096 37 F CA 1.590 59.685 58.000 0.158 0.000 1.255 37 F CB -1.043 38.001 39.000 0.074 0.000 0.997 37 F HN 0.247 nan 8.300 nan 0.000 0.479 38 C N 1.703 120.955 119.300 -0.080 0.000 2.367 38 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 38 C C 2.929 177.847 174.990 -0.121 0.000 1.195 38 C CA 1.822 60.745 59.018 -0.158 0.000 1.756 38 C CB -1.194 26.531 27.740 -0.025 0.000 2.046 38 C HN 0.426 nan 8.230 nan 0.000 0.453 39 K N 0.699 121.079 120.400 -0.033 0.000 2.062 39 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 39 K C 2.325 178.927 176.600 0.005 0.000 1.051 39 K CA 1.510 57.791 56.287 -0.011 0.000 0.941 39 K CB -1.049 31.462 32.500 0.018 0.000 0.719 39 K HN 0.624 nan 8.250 nan 0.000 0.440 40 A N 1.217 124.068 122.820 0.052 0.000 1.865 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 40 A C 2.142 179.872 177.584 0.244 0.000 1.191 40 A CA 1.490 53.637 52.037 0.182 0.000 0.623 40 A CB -0.801 18.395 19.000 0.327 0.000 0.826 40 A HN 0.276 nan 8.150 nan 0.000 0.444 41 F N 1.652 121.480 119.950 -0.204 0.000 2.014 41 F HA -0.198 4.329 4.527 -0.000 0.000 0.295 41 F C 2.005 177.753 175.800 -0.087 0.000 1.145 41 F CA 2.172 60.035 58.000 -0.229 0.000 1.178 41 F CB -0.558 37.813 39.000 -1.049 0.000 0.972 41 F HN 0.230 nan 8.300 nan 0.000 0.476 42 N N 0.883 119.441 118.700 -0.237 0.000 2.417 42 N HA -0.185 4.555 4.740 -0.000 0.000 0.187 42 N C 1.831 177.226 175.510 -0.190 0.000 1.027 42 N CA 1.065 53.960 53.050 -0.258 0.000 0.891 42 N CB -0.594 37.835 38.487 -0.097 0.000 0.956 42 N HN 0.478 nan 8.380 nan 0.000 0.442 43 A N 1.524 124.275 122.820 -0.116 0.000 1.855 43 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 43 A C 2.158 179.686 177.584 -0.093 0.000 1.191 43 A CA 1.270 53.266 52.037 -0.068 0.000 0.613 43 A CB -0.244 18.751 19.000 -0.010 0.000 0.829 43 A HN 0.211 nan 8.150 nan 0.000 0.442 44 K N -0.444 119.891 120.400 -0.108 0.000 2.305 44 K HA -0.043 4.277 4.320 -0.000 0.000 0.199 44 K C 1.981 178.474 176.600 -0.179 0.000 1.047 44 K CA 1.289 57.508 56.287 -0.115 0.000 0.976 44 K CB -0.220 32.231 32.500 -0.082 0.000 0.765 44 K HN 0.709 nan 8.250 nan 0.000 0.474 45 T N -0.329 114.034 114.554 -0.319 0.000 2.977 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 45 T C 1.298 175.885 174.700 -0.188 0.000 1.105 45 T CA 1.114 63.004 62.100 -0.350 0.000 1.116 45 T CB -0.140 68.375 68.868 -0.589 0.000 0.878 45 T HN 0.051 nan 8.240 nan 0.000 0.509 46 D N 1.563 121.875 120.400 -0.146 0.000 2.117 46 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 46 D C 2.422 178.680 176.300 -0.071 0.000 0.982 46 D CA 1.364 55.309 54.000 -0.092 0.000 0.828 46 D CB -0.229 40.528 40.800 -0.073 0.000 0.967 46 D HN 0.448 nan 8.370 nan 0.000 0.464 47 S N 0.637 116.295 115.700 -0.071 0.000 2.355 47 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 47 S C 1.346 175.917 174.600 -0.048 0.000 1.031 47 S CA 0.013 58.182 58.200 -0.052 0.000 0.993 47 S CB 0.202 63.373 63.200 -0.048 0.000 0.859 47 S HN 0.244 nan 8.310 nan 0.000 0.453 48 I N 2.330 122.863 120.570 -0.062 0.000 3.060 48 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 48 I C -0.098 175.995 176.117 -0.041 0.000 1.190 48 I CA -0.545 60.727 61.300 -0.046 0.000 1.363 48 I CB 0.494 38.462 38.000 -0.053 0.000 1.396 48 I HN 0.103 nan 8.210 nan 0.000 0.607 49 E N 6.005 126.192 120.200 -0.021 0.000 2.868 49 E HA -0.089 4.261 4.350 -0.000 0.000 0.246 49 E C -0.602 175.988 176.600 -0.017 0.000 0.962 49 E CA 0.666 57.058 56.400 -0.013 0.000 0.955 49 E CB -0.065 29.635 29.700 0.000 0.000 0.903 49 E HN 0.362 nan 8.360 nan 0.000 0.524 50 K N 0.560 120.948 120.400 -0.020 0.000 2.218 50 K HA 0.318 4.638 4.320 -0.000 0.000 0.276 50 K C 1.080 177.676 176.600 -0.005 0.000 1.022 50 K CA 0.305 56.579 56.287 -0.021 0.000 0.946 50 K CB 1.004 33.489 32.500 -0.025 0.000 1.000 50 K HN 0.682 nan 8.250 nan 0.000 0.468 51 G N 1.703 110.505 108.800 0.002 0.000 2.176 51 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 51 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 51 G C -0.087 174.825 174.900 0.020 0.000 0.979 51 G CA -0.272 44.835 45.100 0.011 0.000 0.641 51 G HN 0.438 nan 8.290 nan 0.000 0.530 52 L N 2.233 123.470 121.223 0.024 0.000 2.296 52 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 52 L C -1.858 175.046 176.870 0.055 0.000 1.023 52 L CA -2.219 52.641 54.840 0.033 0.000 0.812 52 L CB 1.755 43.830 42.059 0.027 0.000 1.223 52 L HN -0.067 nan 8.230 nan 0.000 0.421 53 P HA 0.035 nan 4.420 nan 0.000 0.269 53 P C -0.755 176.603 177.300 0.097 0.000 1.263 53 P CA 0.047 63.195 63.100 0.080 0.000 0.813 53 P CB 1.131 32.865 31.700 0.057 0.000 0.868 54 I N 6.899 127.561 120.570 0.153 0.000 2.362 54 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 54 I C -2.489 173.746 176.117 0.197 0.000 0.994 54 I CA -3.530 57.872 61.300 0.172 0.000 1.158 54 I CB 2.338 40.455 38.000 0.195 0.000 1.315 54 I HN 0.133 nan 8.210 nan 0.000 0.451 55 P HA 0.108 nan 4.420 nan 0.000 0.281 55 P C -0.735 176.643 177.300 0.129 0.000 1.286 55 P CA 0.009 63.168 63.100 0.097 0.000 0.772 55 P CB 1.749 33.489 31.700 0.067 0.000 0.862 56 V N 5.322 125.296 119.914 0.099 0.000 2.581 56 V HA 0.369 4.489 4.120 -0.000 0.000 0.303 56 V C -0.631 175.477 176.094 0.022 0.000 1.041 56 V CA -0.856 61.535 62.300 0.153 0.000 0.907 56 V CB 2.285 34.259 31.823 0.253 0.000 0.994 56 V HN 0.216 nan 8.190 nan 0.000 0.442 57 V N 8.039 127.972 119.914 0.032 0.000 2.357 57 V HA 0.488 4.608 4.120 -0.000 0.000 0.284 57 V C 0.030 176.005 176.094 -0.198 0.000 1.018 57 V CA -0.378 61.839 62.300 -0.137 0.000 0.841 57 V CB 1.267 33.006 31.823 -0.141 0.000 0.991 57 V HN 0.697 nan 8.190 nan 0.000 0.437 58 I N 3.791 124.158 120.570 -0.338 0.000 2.385 58 I HA 0.414 4.584 4.170 -0.000 0.000 0.294 58 I C 0.350 176.203 176.117 -0.440 0.000 0.988 58 I CA -0.022 61.090 61.300 -0.313 0.000 1.265 58 I CB 1.866 39.553 38.000 -0.521 0.000 1.388 58 I HN 0.562 nan 8.210 nan 0.000 0.480 59 T N 6.254 120.625 114.554 -0.306 0.000 2.833 59 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 59 T C -0.607 173.861 174.700 -0.386 0.000 1.015 59 T CA -0.444 61.467 62.100 -0.315 0.000 0.963 59 T CB 0.590 69.369 68.868 -0.147 0.000 0.955 59 T HN 0.239 nan 8.240 nan 0.000 0.449 60 V N 6.475 126.202 119.914 -0.311 0.000 2.644 60 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 60 V C -0.571 175.341 176.094 -0.302 0.000 1.053 60 V CA -0.600 61.515 62.300 -0.308 0.000 0.987 60 V CB 0.862 32.585 31.823 -0.168 0.000 1.006 60 V HN 0.803 nan 8.190 nan 0.000 0.472 61 Y N 1.069 121.433 120.300 0.105 0.000 2.618 61 Y HA 0.617 5.167 4.550 -0.000 0.000 0.326 61 Y C 1.383 177.319 175.900 0.061 0.000 1.168 61 Y CA -0.524 57.624 58.100 0.080 0.000 1.269 61 Y CB 0.755 39.261 38.460 0.078 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.315 122.647 122.820 0.236 0.000 2.019 62 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 62 A C 1.762 179.421 177.584 0.125 0.000 1.164 62 A CA 1.883 53.999 52.037 0.132 0.000 0.644 62 A CB -0.687 18.371 19.000 0.096 0.000 0.805 62 A HN 0.857 nan 8.150 nan 0.000 0.449 63 D N -0.816 119.685 120.400 0.169 0.000 2.378 63 D HA -0.135 4.505 4.640 -0.000 0.000 0.222 63 D C 0.775 177.164 176.300 0.148 0.000 0.980 63 D CA 0.706 54.792 54.000 0.143 0.000 0.907 63 D CB -0.095 40.798 40.800 0.156 0.000 0.899 63 D HN 0.476 nan 8.370 nan 0.000 0.527 64 R N -0.963 119.629 120.500 0.154 0.000 3.884 64 R HA -0.168 4.172 4.340 -0.000 0.000 0.464 64 R C 0.821 177.242 176.300 0.202 0.000 0.963 64 R CA 0.904 57.076 56.100 0.121 0.000 1.408 64 R CB -2.238 28.113 30.300 0.086 0.000 2.054 64 R HN 0.094 nan 8.270 nan 0.000 0.522 65 S N -0.113 115.747 115.700 0.267 0.000 2.633 65 S HA 0.644 5.114 4.470 -0.000 0.000 0.257 65 S C -0.157 174.680 174.600 0.396 0.000 1.265 65 S CA 0.056 58.460 58.200 0.340 0.000 0.980 65 S CB 0.506 63.865 63.200 0.264 0.000 1.017 65 S HN 0.293 nan 8.310 nan 0.000 0.577 66 F N -1.544 118.422 119.950 0.027 0.000 2.770 66 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 66 F C -0.762 175.083 175.800 0.075 0.000 1.154 66 F CA -0.745 57.170 58.000 -0.142 0.000 0.923 66 F CB 0.958 39.849 39.000 -0.182 0.000 1.301 66 F HN 0.642 nan 8.300 nan 0.000 0.449 67 T N -0.246 114.382 114.554 0.124 0.000 2.896 67 T HA 0.890 5.240 4.350 -0.000 0.000 0.297 67 T C -1.361 173.540 174.700 0.336 0.000 1.108 67 T CA -0.717 61.496 62.100 0.188 0.000 1.004 67 T CB 2.344 71.297 68.868 0.143 0.000 1.159 67 T HN 1.365 nan 8.240 nan 0.000 0.499 68 F N -0.205 119.795 119.950 0.085 0.000 2.608 68 F HA 0.726 5.253 4.527 0.000 0.000 0.309 68 F C -1.020 174.850 175.800 0.117 0.000 1.103 68 F CA -1.838 56.217 58.000 0.091 0.000 0.954 68 F CB 1.155 40.272 39.000 0.195 0.000 1.267 68 F HN 0.587 nan 8.300 nan 0.000 0.444 69 V N -0.198 119.810 119.914 0.156 0.000 2.334 69 V HA 0.606 4.726 4.120 -0.000 0.000 0.281 69 V C -0.106 176.097 176.094 0.182 0.000 1.016 69 V CA -0.402 61.952 62.300 0.090 0.000 0.832 69 V CB 0.619 32.486 31.823 0.074 0.000 0.999 69 V HN 1.099 nan 8.190 nan 0.000 0.439 70 T N 5.383 120.049 114.554 0.187 0.000 2.727 70 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 70 T C 0.273 175.058 174.700 0.141 0.000 0.915 70 T CA -0.051 62.193 62.100 0.241 0.000 1.066 70 T CB 0.003 69.013 68.868 0.236 0.000 0.891 70 T HN 0.916 nan 8.240 nan 0.000 0.516 71 K N 2.573 123.057 120.400 0.140 0.000 2.772 71 K HA 0.469 4.789 4.320 -0.000 0.000 0.312 71 K C 0.440 177.091 176.600 0.086 0.000 0.981 71 K CA -0.806 55.538 56.287 0.096 0.000 1.289 71 K CB 0.130 32.683 32.500 0.089 0.000 1.516 71 K HN 0.512 nan 8.250 nan 0.000 0.674 72 T N 2.245 116.840 114.554 0.069 0.000 2.895 72 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 72 T C -2.611 172.126 174.700 0.061 0.000 1.014 72 T CA -2.574 59.560 62.100 0.058 0.000 1.037 72 T CB 1.073 69.966 68.868 0.042 0.000 1.006 72 T HN 0.197 nan 8.240 nan 0.000 0.468 73 P HA 0.185 nan 4.420 nan 0.000 0.267 73 P C -2.689 174.638 177.300 0.044 0.000 1.200 73 P CA -1.117 62.017 63.100 0.056 0.000 0.772 73 P CB -0.736 30.993 31.700 0.048 0.000 0.855 74 P HA -0.102 nan 4.420 nan 0.000 0.266 74 P C 0.880 178.197 177.300 0.028 0.000 1.186 74 P CA 0.574 63.694 63.100 0.034 0.000 0.767 74 P CB 0.105 31.824 31.700 0.031 0.000 0.820 75 A N 3.649 126.483 122.820 0.025 0.000 1.933 75 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 75 A C 2.130 179.725 177.584 0.018 0.000 1.175 75 A CA 2.076 54.125 52.037 0.020 0.000 0.628 75 A CB -1.588 17.423 19.000 0.019 0.000 0.814 75 A HN 0.558 nan 8.150 nan 0.000 0.444 76 A N -0.399 122.431 122.820 0.018 0.000 1.883 76 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 76 A C 2.243 179.836 177.584 0.016 0.000 1.186 76 A CA 1.976 54.023 52.037 0.015 0.000 0.624 76 A CB -1.047 17.962 19.000 0.015 0.000 0.822 76 A HN 0.427 nan 8.150 nan 0.000 0.444 77 V N 0.211 120.137 119.914 0.019 0.000 2.295 77 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 77 V C 2.568 178.673 176.094 0.018 0.000 1.049 77 V CA 1.972 64.284 62.300 0.020 0.000 1.024 77 V CB -0.890 30.948 31.823 0.025 0.000 0.648 77 V HN 0.570 nan 8.190 nan 0.000 0.447 78 L N -0.674 120.560 121.223 0.019 0.000 2.079 78 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 78 L C 2.408 179.286 176.870 0.014 0.000 1.081 78 L CA 1.491 56.342 54.840 0.017 0.000 0.752 78 L CB -0.563 41.507 42.059 0.018 0.000 0.896 78 L HN 0.321 nan 8.230 nan 0.000 0.433 79 L N -0.573 120.658 121.223 0.013 0.000 2.093 79 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 79 L C 2.613 179.489 176.870 0.010 0.000 1.085 79 L CA 1.190 56.036 54.840 0.011 0.000 0.755 79 L CB -0.449 41.617 42.059 0.011 0.000 0.904 79 L HN 0.220 nan 8.230 nan 0.000 0.435 80 K N 0.380 120.786 120.400 0.011 0.000 2.057 80 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 80 K C 2.125 178.731 176.600 0.009 0.000 1.049 80 K CA 1.347 57.640 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 0.308 nan 8.250 nan 0.000 0.440 81 K N 0.582 120.988 120.400 0.011 0.000 2.001 81 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 81 K C 2.335 178.939 176.600 0.008 0.000 1.048 81 K CA 1.239 57.532 56.287 0.010 0.000 0.932 81 K CB -0.245 32.262 32.500 0.011 0.000 0.715 81 K HN 0.090 nan 8.250 nan 0.000 0.437 82 A N 1.743 124.568 122.820 0.009 0.000 1.917 82 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 82 A C 2.371 179.959 177.584 0.007 0.000 1.182 82 A CA 2.119 54.161 52.037 0.007 0.000 0.633 82 A CB -0.775 18.229 19.000 0.008 0.000 0.819 82 A HN 0.375 nan 8.150 nan 0.000 0.448 83 A N -2.094 120.730 122.820 0.007 0.000 2.119 83 A HA 0.371 4.691 4.320 -0.000 0.000 0.216 83 A C 1.992 179.579 177.584 0.006 0.000 1.152 83 A CA 1.372 53.413 52.037 0.006 0.000 0.708 83 A CB -0.972 18.032 19.000 0.006 0.000 0.805 83 A HN 2.008 nan 8.150 nan 0.000 0.460 84 G N -0.429 108.374 108.800 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 0.273 175.176 174.900 0.005 0.000 0.991 84 G CA 0.512 45.615 45.100 0.006 0.000 0.689 84 G HN 1.301 nan 8.290 nan 0.000 0.522 85 I N -4.066 116.508 120.570 0.006 0.000 3.062 85 I HA 0.762 4.932 4.170 -0.000 0.000 0.318 85 I C 1.116 177.237 176.117 0.006 0.000 1.026 85 I CA -1.226 60.077 61.300 0.006 0.000 1.096 85 I CB 1.048 39.052 38.000 0.006 0.000 1.348 85 I HN -0.108 nan 8.210 nan 0.000 0.543 86 K N 0.499 120.903 120.400 0.006 0.000 2.329 86 K HA 0.237 4.557 4.320 -0.000 0.000 0.198 86 K C 0.715 177.319 176.600 0.007 0.000 1.085 86 K CA 0.297 56.588 56.287 0.007 0.000 0.961 86 K CB 0.553 33.056 32.500 0.006 0.000 0.971 86 K HN 0.696 nan 8.250 nan 0.000 0.502 87 S N -0.913 114.790 115.700 0.006 0.000 2.740 87 S HA 0.571 5.041 4.470 -0.000 0.000 0.300 87 S C 0.189 174.793 174.600 0.006 0.000 1.147 87 S CA -0.622 57.582 58.200 0.006 0.000 0.871 87 S CB 1.262 64.465 63.200 0.005 0.000 1.173 87 S HN 0.240 nan 8.310 nan 0.000 0.510 88 G N 0.977 109.781 108.800 0.006 0.000 2.608 88 G HA2 0.265 4.225 3.960 -0.000 0.000 0.212 88 G HA3 0.265 4.225 3.960 -0.000 0.000 0.212 88 G C 0.746 175.649 174.900 0.005 0.000 1.572 88 G CA 0.532 45.635 45.100 0.005 0.000 1.064 88 G HN 1.268 nan 8.290 nan 0.000 0.556 89 S N -2.458 113.245 115.700 0.004 0.000 2.733 89 S HA 0.423 4.893 4.470 -0.000 0.000 0.247 89 S C 1.677 176.279 174.600 0.003 0.000 1.043 89 S CA 0.788 58.990 58.200 0.004 0.000 1.066 89 S CB 0.572 63.775 63.200 0.004 0.000 1.045 89 S HN 2.205 nan 8.310 nan 0.000 0.586 90 G N 2.391 111.193 108.800 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 0.061 174.963 174.900 0.003 0.000 1.373 90 G CA 0.661 45.762 45.100 0.003 0.000 0.940 90 G HN 0.561 nan 8.290 nan 0.000 0.610 91 K N 2.445 122.847 120.400 0.003 0.000 2.602 91 K HA 0.545 4.865 4.320 -0.000 0.000 0.201 91 K C -2.511 174.091 176.600 0.003 0.000 1.070 91 K CA -1.861 54.427 56.287 0.002 0.000 1.026 91 K CB 1.548 34.050 32.500 0.002 0.000 1.534 91 K HN 0.291 nan 8.250 nan 0.000 0.560 92 P HA -0.072 nan 4.420 nan 0.000 0.268 92 P C -0.066 177.236 177.300 0.003 0.000 1.189 92 P CA 0.569 63.671 63.100 0.003 0.000 0.771 92 P CB 0.390 32.092 31.700 0.004 0.000 0.822 93 N N -1.022 117.680 118.700 0.003 0.000 2.631 93 N HA -0.320 4.420 4.740 -0.000 0.000 0.218 93 N C 1.235 176.747 175.510 0.003 0.000 0.972 93 N CA 1.730 54.782 53.050 0.003 0.000 1.918 93 N CB -1.140 37.349 38.487 0.003 0.000 0.895 93 N HN 0.468 nan 8.380 nan 0.000 0.540 94 K N 1.449 121.851 120.400 0.003 0.000 2.007 94 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 94 K C -0.187 176.414 176.600 0.002 0.000 1.047 94 K CA 1.629 57.918 56.287 0.002 0.000 0.937 94 K CB 0.148 32.649 32.500 0.002 0.000 0.718 94 K HN 0.212 nan 8.250 nan 0.000 0.438 95 D N 0.614 121.016 120.400 0.002 0.000 2.593 95 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 95 D C -1.632 174.670 176.300 0.003 0.000 1.140 95 D CA -0.769 53.232 54.000 0.002 0.000 0.855 95 D CB 1.119 41.920 40.800 0.002 0.000 1.267 95 D HN 0.125 nan 8.370 nan 0.000 0.532 96 K N 1.977 122.378 120.400 0.003 0.000 2.234 96 K HA 0.378 4.698 4.320 -0.000 0.000 0.282 96 K C 0.660 177.262 176.600 0.003 0.000 1.039 96 K CA -0.761 55.528 56.287 0.003 0.000 0.928 96 K CB 1.861 34.363 32.500 0.003 0.000 1.039 96 K HN 0.241 nan 8.250 nan 0.000 0.470 97 V N -0.419 119.497 119.914 0.004 0.000 3.565 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.260 97 V C 0.664 176.760 176.094 0.004 0.000 1.231 97 V CA 0.651 62.953 62.300 0.004 0.000 1.100 97 V CB -0.145 31.680 31.823 0.004 0.000 0.807 97 V HN 0.891 nan 8.190 nan 0.000 0.454 98 G N 0.576 109.378 108.800 0.004 0.000 2.645 98 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 98 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 98 G C -1.705 173.197 174.900 0.004 0.000 1.415 98 G CA -0.543 44.559 45.100 0.004 0.000 0.785 98 G HN 0.403 nan 8.290 nan 0.000 0.483 99 K N -0.594 119.809 120.400 0.004 0.000 2.508 99 K HA 0.756 5.076 4.320 -0.000 0.000 0.260 99 K C -1.716 174.887 176.600 0.005 0.000 0.949 99 K CA -0.827 55.462 56.287 0.004 0.000 0.834 99 K CB 2.211 34.713 32.500 0.004 0.000 1.365 99 K HN 0.524 nan 8.250 nan 0.000 0.437 100 I N 1.463 122.036 120.570 0.005 0.000 2.569 100 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 100 I C -0.013 176.106 176.117 0.005 0.000 1.088 100 I CA -0.910 60.393 61.300 0.005 0.000 1.047 100 I CB 2.494 40.498 38.000 0.006 0.000 1.237 100 I HN 0.840 nan 8.210 nan 0.000 0.421 101 S N 5.443 121.146 115.700 0.005 0.000 2.576 101 S HA 0.281 4.751 4.470 -0.000 0.000 0.276 101 S C 1.146 175.749 174.600 0.005 0.000 1.339 101 S CA -0.581 57.622 58.200 0.004 0.000 1.039 101 S CB 1.355 64.558 63.200 0.004 0.000 0.902 101 S HN 0.588 nan 8.310 nan 0.000 0.516 102 R N 1.504 122.007 120.500 0.004 0.000 2.170 102 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 102 R C 2.340 178.643 176.300 0.005 0.000 1.145 102 R CA 1.425 57.528 56.100 0.005 0.000 0.984 102 R CB -1.454 28.848 30.300 0.004 0.000 0.869 102 R HN 0.887 nan 8.270 nan 0.000 0.455 103 A N 0.873 123.696 122.820 0.005 0.000 1.897 103 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 103 A C 2.112 179.699 177.584 0.005 0.000 1.181 103 A CA 0.941 52.981 52.037 0.005 0.000 0.620 103 A CB -0.289 18.714 19.000 0.004 0.000 0.821 103 A HN 0.328 nan 8.150 nan 0.000 0.443 104 Q N -0.236 119.568 119.800 0.005 0.000 2.050 104 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 104 Q C 2.069 178.073 176.000 0.007 0.000 0.980 104 Q CA 1.484 57.291 55.803 0.006 0.000 0.840 104 Q CB -0.401 28.341 28.738 0.006 0.000 0.898 104 Q HN 0.669 nan 8.270 nan 0.000 0.424 105 L N 0.599 121.826 121.223 0.007 0.000 2.079 105 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 105 L C 2.446 179.321 176.870 0.008 0.000 1.081 105 L CA 1.371 56.216 54.840 0.008 0.000 0.752 105 L CB -0.513 41.550 42.059 0.007 0.000 0.896 105 L HN 0.330 nan 8.230 nan 0.000 0.433 106 Q N -0.197 119.608 119.800 0.007 0.000 2.119 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 106 Q C 2.069 178.074 176.000 0.008 0.000 0.972 106 Q CA 1.397 57.204 55.803 0.007 0.000 0.847 106 Q CB -0.070 28.672 28.738 0.006 0.000 0.903 106 Q HN 0.590 nan 8.270 nan 0.000 0.433 107 E N 0.595 120.799 120.200 0.008 0.000 2.072 107 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 107 E C 1.969 178.575 176.600 0.010 0.000 0.985 107 E CA 0.829 57.233 56.400 0.008 0.000 0.801 107 E CB -0.032 29.672 29.700 0.007 0.000 0.750 107 E HN 0.368 nan 8.360 nan 0.000 0.452 108 I N 1.176 121.752 120.570 0.010 0.000 2.315 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 108 I C 2.502 178.627 176.117 0.013 0.000 1.117 108 I CA 0.722 62.029 61.300 0.012 0.000 1.404 108 I CB -0.264 37.743 38.000 0.012 0.000 1.071 108 I HN 0.057 nan 8.210 nan 0.000 0.419 109 A N 0.224 123.051 122.820 0.012 0.000 2.015 109 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 109 A C 2.241 179.832 177.584 0.013 0.000 1.163 109 A CA 1.515 53.560 52.037 0.012 0.000 0.646 109 A CB -0.424 18.583 19.000 0.011 0.000 0.806 109 A HN 0.388 nan 8.150 nan 0.000 0.448 110 Q N -0.409 119.397 119.800 0.011 0.000 2.245 110 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 110 Q C 1.815 177.822 176.000 0.013 0.000 0.955 110 Q CA 2.205 58.015 55.803 0.011 0.000 0.870 110 Q CB -0.583 28.161 28.738 0.009 0.000 0.945 110 Q HN 0.533 nan 8.270 nan 0.000 0.461 111 T N 0.400 114.962 114.554 0.014 0.000 2.851 111 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 111 T C 1.257 175.969 174.700 0.020 0.000 1.043 111 T CA 0.918 63.027 62.100 0.016 0.000 1.140 111 T CB 0.051 68.929 68.868 0.017 0.000 0.872 111 T HN 0.141 nan 8.240 nan 0.000 0.446 112 K N 1.532 121.945 120.400 0.021 0.000 2.418 112 K HA 0.326 4.646 4.320 -0.000 0.000 0.195 112 K C 2.444 179.057 176.600 0.023 0.000 1.035 112 K CA 0.528 56.830 56.287 0.024 0.000 1.003 112 K CB -0.530 31.984 32.500 0.023 0.000 0.793 112 K HN 0.312 nan 8.250 nan 0.000 0.494 113 A N 2.077 124.908 122.820 0.019 0.000 1.954 113 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 113 A C 2.428 180.024 177.584 0.020 0.000 1.199 113 A CA 2.494 54.542 52.037 0.017 0.000 0.657 113 A CB -0.709 18.300 19.000 0.015 0.000 0.823 113 A HN 0.330 nan 8.150 nan 0.000 0.463 114 A N -0.825 122.009 122.820 0.022 0.000 1.940 114 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 114 A C 1.683 179.285 177.584 0.029 0.000 1.176 114 A CA 1.864 53.916 52.037 0.025 0.000 0.631 114 A CB -0.399 18.617 19.000 0.026 0.000 0.814 114 A HN 0.550 nan 8.150 nan 0.000 0.446 115 D N -1.154 119.265 120.400 0.032 0.000 2.360 115 D HA 0.169 4.809 4.640 -0.000 0.000 0.210 115 D C 0.400 176.718 176.300 0.031 0.000 1.047 115 D CA 0.211 54.233 54.000 0.036 0.000 0.854 115 D CB 0.114 40.940 40.800 0.042 0.000 0.936 115 D HN 0.461 nan 8.370 nan 0.000 0.514 116 M N -0.089 119.526 119.600 0.025 0.000 2.314 116 M HA 0.113 4.593 4.480 -0.000 0.000 0.342 116 M C 1.433 177.744 176.300 0.019 0.000 1.171 116 M CA -0.087 55.226 55.300 0.022 0.000 1.098 116 M CB 1.938 34.549 32.600 0.019 0.000 1.559 116 M HN -0.340 nan 8.290 nan 0.000 0.459 117 T N 1.062 115.626 114.554 0.017 0.000 3.100 117 T HA 0.117 4.467 4.350 -0.000 0.000 0.253 117 T C 0.862 175.569 174.700 0.012 0.000 1.118 117 T CA 0.191 62.299 62.100 0.014 0.000 1.058 117 T CB -0.300 68.576 68.868 0.013 0.000 0.953 117 T HN 0.883 nan 8.240 nan 0.000 0.515 118 G N 0.605 109.413 108.800 0.012 0.000 2.138 118 G HA2 0.311 4.271 3.960 -0.000 0.000 0.244 118 G HA3 0.311 4.271 3.960 -0.000 0.000 0.244 118 G C 1.144 176.050 174.900 0.010 0.000 1.166 118 G CA 0.179 45.285 45.100 0.010 0.000 0.902 118 G HN 0.446 nan 8.290 nan 0.000 0.460 119 A N 2.621 125.446 122.820 0.008 0.000 1.897 119 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 119 A C 1.234 178.822 177.584 0.007 0.000 1.181 119 A CA 1.750 53.792 52.037 0.007 0.000 0.620 119 A CB -0.181 18.822 19.000 0.006 0.000 0.821 119 A HN 0.798 nan 8.150 nan 0.000 0.443 120 D N -2.220 118.184 120.400 0.007 0.000 2.450 120 D HA 0.408 5.048 4.640 -0.000 0.000 0.238 120 D C 1.109 177.413 176.300 0.007 0.000 1.020 120 D CA -0.326 53.678 54.000 0.006 0.000 1.010 120 D CB 0.463 41.266 40.800 0.006 0.000 1.342 120 D HN 0.070 nan 8.370 nan 0.000 0.530 121 I N -1.561 119.013 120.570 0.007 0.000 2.335 121 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 121 I C 1.155 177.276 176.117 0.007 0.000 1.129 121 I CA 1.416 62.720 61.300 0.007 0.000 1.402 121 I CB -1.405 36.599 38.000 0.006 0.000 1.069 121 I HN 0.327 nan 8.210 nan 0.000 0.424 122 E N 2.270 122.473 120.200 0.006 0.000 2.058 122 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 122 E C 2.474 179.078 176.600 0.006 0.000 0.997 122 E CA 2.112 58.515 56.400 0.006 0.000 0.801 122 E CB -0.591 29.113 29.700 0.005 0.000 0.746 122 E HN 0.656 nan 8.360 nan 0.000 0.450 123 A N 0.654 123.477 122.820 0.007 0.000 1.865 123 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 123 A C 2.250 179.839 177.584 0.008 0.000 1.191 123 A CA 2.024 54.065 52.037 0.007 0.000 0.623 123 A CB -0.623 18.381 19.000 0.007 0.000 0.826 123 A HN 0.195 nan 8.150 nan 0.000 0.444 124 M N -0.816 118.790 119.600 0.009 0.000 2.108 124 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 124 M C 2.251 178.557 176.300 0.010 0.000 1.066 124 M CA 2.020 57.327 55.300 0.010 0.000 1.107 124 M CB -0.846 31.761 32.600 0.011 0.000 1.356 124 M HN 0.458 nan 8.290 nan 0.000 0.406 125 T N -0.209 114.351 114.554 0.009 0.000 2.746 125 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 125 T C 1.856 176.560 174.700 0.008 0.000 1.039 125 T CA 1.292 63.397 62.100 0.008 0.000 1.142 125 T CB -0.307 68.566 68.868 0.007 0.000 0.866 125 T HN 0.373 nan 8.240 nan 0.000 0.444 126 R N 0.724 121.229 120.500 0.008 0.000 2.092 126 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 126 R C 2.649 178.954 176.300 0.008 0.000 1.119 126 R CA 1.297 57.401 56.100 0.007 0.000 0.970 126 R CB -0.281 30.023 30.300 0.006 0.000 0.864 126 R HN 0.258 nan 8.270 nan 0.000 0.440 127 S N 0.802 116.507 115.700 0.009 0.000 2.387 127 S HA -0.153 4.317 4.470 -0.000 0.000 0.230 127 S C 1.816 176.422 174.600 0.010 0.000 1.035 127 S CA 1.390 59.596 58.200 0.010 0.000 1.014 127 S CB -0.150 63.056 63.200 0.011 0.000 0.836 127 S HN 0.342 nan 8.310 nan 0.000 0.466 128 I N 1.069 121.645 120.570 0.011 0.000 2.584 128 I HA -0.072 4.098 4.170 -0.000 0.000 0.255 128 I C 2.334 178.457 176.117 0.010 0.000 1.145 128 I CA 0.805 62.112 61.300 0.011 0.000 1.462 128 I CB -0.360 37.647 38.000 0.012 0.000 1.102 128 I HN 0.289 nan 8.210 nan 0.000 0.433 129 E N 1.152 121.357 120.200 0.009 0.000 2.118 129 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 129 E C 2.276 178.880 176.600 0.007 0.000 0.992 129 E CA 1.267 57.671 56.400 0.007 0.000 0.804 129 E CB -0.282 29.422 29.700 0.007 0.000 0.741 129 E HN 0.584 nan 8.360 nan 0.000 0.458 130 G N 0.986 109.791 108.800 0.008 0.000 2.443 130 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 130 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 130 G C 1.752 176.656 174.900 0.008 0.000 1.131 130 G CA 1.357 46.462 45.100 0.007 0.000 0.775 130 G HN 0.389 nan 8.290 nan 0.000 0.547 131 T N -1.419 113.140 114.554 0.009 0.000 2.896 131 T HA 0.311 4.661 4.350 -0.000 0.000 0.263 131 T C 2.552 177.257 174.700 0.009 0.000 1.050 131 T CA 1.490 63.596 62.100 0.009 0.000 1.140 131 T CB -0.193 68.681 68.868 0.011 0.000 0.877 131 T HN 0.237 nan 8.240 nan 0.000 0.457 132 A N 2.258 125.083 122.820 0.008 0.000 1.873 132 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 132 A C 2.583 180.171 177.584 0.007 0.000 1.186 132 A CA 1.155 53.196 52.037 0.008 0.000 0.616 132 A CB -0.630 18.375 19.000 0.007 0.000 0.823 132 A HN 0.540 nan 8.150 nan 0.000 0.442 133 R N 0.024 120.528 120.500 0.006 0.000 2.193 133 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 133 R C 1.950 178.254 176.300 0.005 0.000 1.110 133 R CA 1.376 57.479 56.100 0.005 0.000 0.988 133 R CB -0.275 30.028 30.300 0.005 0.000 0.871 133 R HN 0.468 nan 8.270 nan 0.000 0.458 134 S N 0.345 116.048 115.700 0.006 0.000 2.501 134 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 134 S C 1.558 176.161 174.600 0.006 0.000 0.997 134 S CA 0.613 58.816 58.200 0.006 0.000 0.919 134 S CB 0.240 63.443 63.200 0.006 0.000 0.778 134 S HN 0.252 nan 8.310 nan 0.000 0.523 135 M N 0.244 119.848 119.600 0.006 0.000 2.428 135 M HA 0.239 4.719 4.480 -0.000 0.000 0.239 135 M C 1.281 177.584 176.300 0.006 0.000 1.121 135 M CA 0.241 55.545 55.300 0.006 0.000 1.019 135 M CB 0.453 33.057 32.600 0.007 0.000 1.485 135 M HN 0.376 nan 8.290 nan 0.000 0.484 136 G N 2.017 110.820 108.800 0.005 0.000 2.147 136 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 136 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 136 G C -0.203 174.700 174.900 0.005 0.000 1.005 136 G CA -0.245 44.858 45.100 0.005 0.000 0.713 136 G HN 0.413 nan 8.290 nan 0.000 0.515 137 L N 0.955 122.181 121.223 0.005 0.000 2.262 137 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 137 L C 0.864 177.737 176.870 0.005 0.000 1.035 137 L CA -1.133 53.711 54.840 0.005 0.000 0.820 137 L CB 1.507 43.570 42.059 0.006 0.000 1.204 137 L HN -0.041 nan 8.230 nan 0.000 0.424 138 V N 4.052 123.969 119.914 0.005 0.000 3.003 138 V HA 0.237 4.357 4.120 -0.000 0.000 0.305 138 V C 0.274 176.371 176.094 0.004 0.000 1.078 138 V CA -0.444 61.858 62.300 0.004 0.000 1.083 138 V CB 1.968 33.793 31.823 0.004 0.000 1.039 138 V HN 0.425 nan 8.190 nan 0.000 0.481 139 V N 3.401 123.317 119.914 0.004 0.000 2.443 139 V HA 0.384 4.504 4.120 -0.000 0.000 0.293 139 V C -0.341 175.755 176.094 0.004 0.000 1.021 139 V CA -0.680 61.623 62.300 0.004 0.000 0.848 139 V CB 1.717 33.542 31.823 0.005 0.000 0.998 139 V HN 0.983 nan 8.190 nan 0.000 0.424 140 E N 2.683 122.885 120.200 0.004 0.000 2.134 140 E HA 0.411 4.761 4.350 -0.000 0.000 0.278 140 E C -0.674 175.928 176.600 0.003 0.000 0.959 140 E CA -0.597 55.805 56.400 0.003 0.000 0.783 140 E CB 2.247 31.949 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