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 1vs8_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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 K N 0.489 120.887 120.400 -0.004 0.000 2.589 2 K HA 0.653 4.973 4.320 -0.000 0.000 0.253 2 K C -2.105 174.493 176.600 -0.002 0.000 0.974 2 K CA -0.448 55.836 56.287 -0.005 0.000 0.835 2 K CB 1.520 34.015 32.500 -0.008 0.000 1.272 2 K HN 0.226 nan 8.250 nan 0.000 0.444 3 K N 1.290 121.689 120.400 -0.002 0.000 2.740 3 K HA 0.403 4.723 4.320 -0.000 0.000 0.246 3 K C -1.334 175.265 176.600 -0.002 0.000 1.021 3 K CA -0.587 55.700 56.287 -0.000 0.000 1.021 3 K CB 2.209 34.708 32.500 -0.001 0.000 1.233 3 K HN 0.462 nan 8.250 nan 0.000 0.497 4 V N 2.187 122.101 119.914 -0.000 0.000 3.078 4 V HA 0.418 4.538 4.120 -0.000 0.000 0.311 4 V C -0.870 175.224 176.094 0.001 0.000 1.138 4 V CA -0.817 61.482 62.300 -0.002 0.000 1.007 4 V CB 2.122 33.944 31.823 -0.002 0.000 1.045 4 V HN 0.841 nan 8.190 nan 0.000 0.432 5 Q N 4.079 123.875 119.800 -0.006 0.000 2.726 5 Q HA 0.485 4.825 4.340 -0.000 0.000 0.242 5 Q C 0.127 176.131 176.000 0.006 0.000 1.130 5 Q CA 0.360 56.157 55.803 -0.010 0.000 1.031 5 Q CB 0.194 28.920 28.738 -0.019 0.000 1.326 5 Q HN 2.380 nan 8.270 nan 0.000 0.572 6 A N -0.393 122.426 122.820 -0.002 0.000 2.435 6 A HA -0.093 4.227 4.320 -0.000 0.000 0.686 6 A C -0.334 177.311 177.584 0.102 0.000 0.138 6 A CA -0.013 52.038 52.037 0.024 0.000 0.024 6 A CB -1.728 17.296 19.000 0.040 0.000 3.974 6 A HN 1.890 nan 8.150 nan 0.000 0.548 7 Y N -0.868 119.376 120.300 -0.093 0.000 2.942 7 Y HA -0.034 4.516 4.550 0.000 0.000 0.149 7 Y C 0.479 176.325 175.900 -0.090 0.000 1.751 7 Y CA 1.742 59.790 58.100 -0.086 0.000 0.938 7 Y CB -1.111 37.322 38.460 -0.046 0.000 1.525 7 Y HN 2.245 nan 8.280 nan 0.000 0.350 8 V N 1.646 121.416 119.914 -0.240 0.000 2.863 8 V HA 0.723 4.843 4.120 -0.000 0.000 0.307 8 V C 0.084 175.999 176.094 -0.298 0.000 1.061 8 V CA -1.107 61.060 62.300 -0.221 0.000 1.024 8 V CB 2.019 33.694 31.823 -0.247 0.000 1.049 8 V HN 0.461 nan 8.190 nan 0.000 0.471 9 K N 3.351 123.637 120.400 -0.190 0.000 2.371 9 K HA 0.870 5.190 4.320 -0.000 0.000 0.251 9 K C -1.540 174.976 176.600 -0.140 0.000 0.934 9 K CA -0.675 55.515 56.287 -0.161 0.000 0.798 9 K CB 2.082 34.540 32.500 -0.070 0.000 1.204 9 K HN 0.834 nan 8.250 nan 0.000 0.427 10 L N -1.438 119.702 121.223 -0.138 0.000 2.612 10 L HA 0.368 4.708 4.340 -0.000 0.000 0.256 10 L C -1.557 175.257 176.870 -0.093 0.000 0.949 10 L CA -0.835 53.932 54.840 -0.121 0.000 0.867 10 L CB 1.720 43.679 42.059 -0.167 0.000 1.417 10 L HN 0.507 nan 8.230 nan 0.000 0.414 11 Q N 1.770 121.534 119.800 -0.060 0.000 2.431 11 Q HA 0.690 5.030 4.340 -0.000 0.000 0.249 11 Q C -0.808 175.173 176.000 -0.032 0.000 1.025 11 Q CA -0.606 55.182 55.803 -0.025 0.000 0.835 11 Q CB 2.506 31.244 28.738 -0.000 0.000 1.207 11 Q HN 0.609 nan 8.270 nan 0.000 0.490 12 V N 1.504 121.386 119.914 -0.054 0.000 2.769 12 V HA 0.785 4.905 4.120 -0.000 0.000 0.312 12 V C -0.169 175.985 176.094 0.100 0.000 1.058 12 V CA -0.618 61.656 62.300 -0.044 0.000 0.952 12 V CB 1.602 33.301 31.823 -0.207 0.000 1.019 12 V HN 0.879 nan 8.190 nan 0.000 0.445 13 A N 4.404 127.286 122.820 0.102 0.000 2.521 13 A HA 0.510 4.830 4.320 -0.000 0.000 0.237 13 A C 1.565 179.290 177.584 0.236 0.000 1.087 13 A CA 0.780 52.895 52.037 0.130 0.000 0.777 13 A CB -0.267 18.780 19.000 0.078 0.000 1.035 13 A HN 1.925 nan 8.150 nan 0.000 0.510 14 A N 1.367 124.268 122.820 0.135 0.000 1.827 14 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 14 A C 1.637 179.222 177.584 0.002 0.000 1.212 14 A CA 1.752 53.822 52.037 0.056 0.000 0.624 14 A CB -1.202 17.800 19.000 0.002 0.000 0.853 14 A HN 1.882 nan 8.150 nan 0.000 0.450 15 G N -1.090 107.708 108.800 -0.003 0.000 3.727 15 G HA2 0.512 4.472 3.960 -0.000 0.000 0.301 15 G HA3 0.512 4.472 3.960 -0.000 0.000 0.301 15 G C -0.604 174.307 174.900 0.018 0.000 1.128 15 G CA 0.079 45.166 45.100 -0.021 0.000 1.545 15 G HN 0.410 nan 8.290 nan 0.000 0.555 16 M N 1.153 120.790 119.600 0.063 0.000 2.415 16 M HA 0.650 5.130 4.480 -0.000 0.000 0.292 16 M C -1.425 174.911 176.300 0.061 0.000 1.107 16 M CA -0.316 55.013 55.300 0.048 0.000 0.927 16 M CB 1.434 34.056 32.600 0.037 0.000 1.808 16 M HN 1.006 nan 8.290 nan 0.000 0.509 17 A N 3.008 125.840 122.820 0.020 0.000 2.544 17 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 17 A C 0.084 177.663 177.584 -0.010 0.000 1.055 17 A CA 0.290 52.322 52.037 -0.008 0.000 0.651 17 A CB 0.812 19.779 19.000 -0.056 0.000 1.296 17 A HN 1.498 nan 8.150 nan 0.000 0.431 18 N N -1.951 116.745 118.700 -0.006 0.000 2.961 18 N HA -0.107 4.633 4.740 -0.000 0.000 0.178 18 N C -2.294 173.214 175.510 -0.004 0.000 1.186 18 N CA 1.168 54.220 53.050 0.002 0.000 1.024 18 N CB -1.984 36.505 38.487 0.004 0.000 0.976 18 N HN 0.508 nan 8.380 nan 0.000 0.558 19 P HA 0.067 nan 4.420 nan 0.000 0.266 19 P C 0.762 178.052 177.300 -0.016 0.000 1.195 19 P CA 0.386 63.480 63.100 -0.010 0.000 0.768 19 P CB 0.871 32.565 31.700 -0.010 0.000 0.838 20 S N 3.983 119.673 115.700 -0.017 0.000 2.343 20 S HA -0.063 4.407 4.470 -0.000 0.000 0.219 20 S C -0.760 173.824 174.600 -0.028 0.000 1.033 20 S CA 1.641 59.828 58.200 -0.022 0.000 1.014 20 S CB -1.610 61.579 63.200 -0.019 0.000 0.915 20 S HN 0.364 nan 8.310 nan 0.000 0.435 21 P HA -0.038 nan 4.420 nan 0.000 0.213 21 P C -1.428 175.853 177.300 -0.032 0.000 1.170 21 P CA 1.924 65.008 63.100 -0.026 0.000 0.902 21 P CB -0.957 30.731 31.700 -0.020 0.000 0.789 22 P HA -0.085 nan 4.420 nan 0.000 0.214 22 P C 1.123 178.393 177.300 -0.050 0.000 1.162 22 P CA 1.246 64.324 63.100 -0.035 0.000 0.879 22 P CB -0.219 31.465 31.700 -0.027 0.000 0.786 23 V N -2.290 117.595 119.914 -0.047 0.000 6.445 23 V HA 0.472 4.592 4.120 -0.000 0.000 0.170 23 V C 1.816 177.871 176.094 -0.066 0.000 1.412 23 V CA 0.318 62.581 62.300 -0.062 0.000 1.085 23 V CB -0.859 30.945 31.823 -0.032 0.000 2.108 23 V HN 0.310 nan 8.190 nan 0.000 0.317 24 G N 1.151 109.917 108.800 -0.055 0.000 2.699 24 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.351 24 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.351 24 G C -0.873 173.980 174.900 -0.078 0.000 1.191 24 G CA 1.227 46.293 45.100 -0.057 0.000 0.953 24 G HN 0.522 nan 8.290 nan 0.000 0.557 25 P HA -0.087 nan 4.420 nan 0.000 0.218 25 P C 2.217 179.466 177.300 -0.084 0.000 1.150 25 P CA 3.158 66.218 63.100 -0.065 0.000 0.841 25 P CB -0.409 31.261 31.700 -0.049 0.000 0.784 26 A N 0.298 123.061 122.820 -0.095 0.000 1.848 26 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 26 A C 2.109 179.605 177.584 -0.146 0.000 1.220 26 A CA 2.544 54.513 52.037 -0.113 0.000 0.645 26 A CB -1.812 17.114 19.000 -0.124 0.000 0.842 26 A HN 0.322 nan 8.150 nan 0.000 0.451 27 L N -2.716 118.387 121.223 -0.201 0.000 2.446 27 L HA 0.305 4.645 4.340 -0.000 0.000 0.219 27 L C 2.161 178.896 176.870 -0.225 0.000 1.116 27 L CA 1.068 55.751 54.840 -0.262 0.000 0.844 27 L CB -1.009 40.799 42.059 -0.418 0.000 0.970 27 L HN 0.300 nan 8.230 nan 0.000 0.457 28 G N 0.695 109.392 108.800 -0.172 0.000 2.450 28 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 28 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 28 G C 1.453 176.292 174.900 -0.101 0.000 1.130 28 G CA 0.950 45.973 45.100 -0.129 0.000 0.760 28 G HN 0.600 nan 8.290 nan 0.000 0.557 29 Q N -0.214 119.529 119.800 -0.095 0.000 2.084 29 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 29 Q C 2.687 178.644 176.000 -0.073 0.000 0.978 29 Q CA 1.224 56.984 55.803 -0.071 0.000 0.844 29 Q CB -0.231 28.468 28.738 -0.064 0.000 0.898 29 Q HN 0.353 nan 8.270 nan 0.000 0.426 30 Q N -0.426 119.314 119.800 -0.099 0.000 2.234 30 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 30 Q C 1.346 177.296 176.000 -0.083 0.000 0.980 30 Q CA 1.500 57.245 55.803 -0.096 0.000 0.869 30 Q CB -0.103 28.551 28.738 -0.140 0.000 0.912 30 Q HN 0.643 nan 8.270 nan 0.000 0.436 31 G N -0.700 108.044 108.800 -0.095 0.000 2.148 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.157 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.157 31 G C 0.036 174.887 174.900 -0.082 0.000 1.012 31 G CA 0.033 45.097 45.100 -0.060 0.000 0.677 31 G HN 0.159 nan 8.290 nan 0.000 0.506 32 V N 0.540 120.336 119.914 -0.196 0.000 2.924 32 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 32 V C 0.843 176.820 176.094 -0.195 0.000 1.073 32 V CA -0.112 61.969 62.300 -0.364 0.000 1.098 32 V CB 1.142 32.550 31.823 -0.691 0.000 1.000 32 V HN 0.397 nan 8.190 nan 0.000 0.484 33 N N 3.469 122.128 118.700 -0.069 0.000 2.558 33 N HA 0.236 4.976 4.740 -0.000 0.000 0.233 33 N C 0.842 176.417 175.510 0.108 0.000 1.038 33 N CA -0.658 52.466 53.050 0.124 0.000 0.934 33 N CB 0.749 39.428 38.487 0.320 0.000 1.175 33 N HN 0.517 nan 8.380 nan 0.000 0.512 34 I N 1.532 122.117 120.570 0.024 0.000 2.065 34 I HA -0.371 3.799 4.170 -0.000 0.000 0.236 34 I C 2.480 178.672 176.117 0.126 0.000 1.028 34 I CA 1.790 63.119 61.300 0.048 0.000 1.299 34 I CB -0.859 37.151 38.000 0.016 0.000 1.015 34 I HN 0.600 nan 8.210 nan 0.000 0.396 35 M N 0.905 120.566 119.600 0.102 0.000 2.110 35 M HA -0.267 4.213 4.480 -0.000 0.000 0.257 35 M C 2.291 178.674 176.300 0.139 0.000 1.071 35 M CA 2.039 57.397 55.300 0.096 0.000 1.096 35 M CB -0.899 31.746 32.600 0.075 0.000 1.300 35 M HN 0.322 nan 8.290 nan 0.000 0.411 36 E N -1.040 119.282 120.200 0.203 0.000 2.065 36 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 36 E C 2.041 178.832 176.600 0.317 0.000 1.016 36 E CA 2.104 58.649 56.400 0.242 0.000 0.818 36 E CB -0.560 29.311 29.700 0.284 0.000 0.749 36 E HN 0.586 nan 8.360 nan 0.000 0.453 37 F N 1.302 121.443 119.950 0.320 0.000 2.102 37 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 37 F C 2.641 178.483 175.800 0.069 0.000 1.105 37 F CA 1.568 59.693 58.000 0.209 0.000 1.239 37 F CB -1.027 37.990 39.000 0.030 0.000 0.991 37 F HN 0.222 nan 8.300 nan 0.000 0.474 38 C N 1.832 121.077 119.300 -0.093 0.000 2.367 38 C HA -0.241 4.219 4.460 -0.000 0.000 0.276 38 C C 2.933 177.842 174.990 -0.134 0.000 1.195 38 C CA 1.793 60.707 59.018 -0.173 0.000 1.756 38 C CB -1.199 26.524 27.740 -0.027 0.000 2.046 38 C HN 0.428 nan 8.230 nan 0.000 0.453 39 K N 0.671 121.048 120.400 -0.038 0.000 2.057 39 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 39 K C 2.321 178.919 176.600 -0.005 0.000 1.050 39 K CA 1.573 57.852 56.287 -0.013 0.000 0.935 39 K CB -0.995 31.517 32.500 0.020 0.000 0.715 39 K HN 0.638 nan 8.250 nan 0.000 0.439 40 A N 1.121 123.965 122.820 0.041 0.000 1.865 40 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 40 A C 2.136 179.825 177.584 0.175 0.000 1.191 40 A CA 1.448 53.584 52.037 0.165 0.000 0.623 40 A CB -0.801 18.410 19.000 0.352 0.000 0.826 40 A HN 0.282 nan 8.150 nan 0.000 0.444 41 F N 1.642 121.403 119.950 -0.315 0.000 2.026 41 F HA -0.210 4.317 4.527 -0.000 0.000 0.296 41 F C 1.991 177.703 175.800 -0.147 0.000 1.133 41 F CA 2.210 59.982 58.000 -0.379 0.000 1.188 41 F CB -0.517 37.792 39.000 -1.151 0.000 0.968 41 F HN 0.223 nan 8.300 nan 0.000 0.476 42 N N 0.860 119.409 118.700 -0.251 0.000 2.417 42 N HA -0.175 4.565 4.740 -0.000 0.000 0.187 42 N C 1.823 177.215 175.510 -0.196 0.000 1.027 42 N CA 1.044 53.939 53.050 -0.258 0.000 0.891 42 N CB -0.615 37.816 38.487 -0.093 0.000 0.956 42 N HN 0.481 nan 8.380 nan 0.000 0.442 43 A N 1.589 124.333 122.820 -0.126 0.000 1.845 43 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 43 A C 2.172 179.698 177.584 -0.096 0.000 1.195 43 A CA 1.326 53.320 52.037 -0.073 0.000 0.616 43 A CB -0.328 18.664 19.000 -0.014 0.000 0.832 43 A HN 0.209 nan 8.150 nan 0.000 0.443 44 K N -0.428 119.910 120.400 -0.103 0.000 2.217 44 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 44 K C 2.013 178.509 176.600 -0.174 0.000 1.051 44 K CA 1.474 57.698 56.287 -0.104 0.000 0.952 44 K CB -0.343 32.123 32.500 -0.057 0.000 0.736 44 K HN 0.723 nan 8.250 nan 0.000 0.453 45 T N -0.336 114.023 114.554 -0.326 0.000 3.025 45 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 45 T C 1.259 175.843 174.700 -0.193 0.000 1.126 45 T CA 1.128 63.012 62.100 -0.360 0.000 1.105 45 T CB -0.151 68.337 68.868 -0.633 0.000 0.884 45 T HN 0.062 nan 8.240 nan 0.000 0.522 46 D N 1.491 121.803 120.400 -0.146 0.000 2.097 46 D HA -0.039 4.601 4.640 -0.000 0.000 0.197 46 D C 2.455 178.714 176.300 -0.069 0.000 0.984 46 D CA 1.348 55.293 54.000 -0.090 0.000 0.826 46 D CB -0.249 40.508 40.800 -0.071 0.000 0.973 46 D HN 0.434 nan 8.370 nan 0.000 0.460 47 S N 0.716 116.376 115.700 -0.067 0.000 2.356 47 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 47 S C 1.353 175.926 174.600 -0.045 0.000 1.032 47 S CA 0.080 58.252 58.200 -0.047 0.000 1.005 47 S CB 0.068 63.243 63.200 -0.042 0.000 0.867 47 S HN 0.239 nan 8.310 nan 0.000 0.449 48 I N 2.510 123.045 120.570 -0.060 0.000 2.836 48 I HA -0.030 4.140 4.170 -0.000 0.000 0.285 48 I C -0.002 176.089 176.117 -0.042 0.000 1.174 48 I CA -0.423 60.849 61.300 -0.046 0.000 1.405 48 I CB 0.462 38.427 38.000 -0.058 0.000 1.385 48 I HN 0.160 nan 8.210 nan 0.000 0.594 49 E N 6.684 126.872 120.200 -0.021 0.000 2.868 49 E HA -0.100 4.250 4.350 -0.000 0.000 0.246 49 E C -0.554 176.035 176.600 -0.018 0.000 0.962 49 E CA 0.666 57.058 56.400 -0.013 0.000 0.955 49 E CB -0.050 29.650 29.700 0.000 0.000 0.903 49 E HN 0.372 nan 8.360 nan 0.000 0.524 50 K N 0.577 120.965 120.400 -0.021 0.000 2.218 50 K HA 0.312 4.632 4.320 -0.000 0.000 0.276 50 K C 1.063 177.660 176.600 -0.004 0.000 1.022 50 K CA 0.303 56.578 56.287 -0.020 0.000 0.946 50 K CB 0.997 33.483 32.500 -0.023 0.000 1.000 50 K HN 0.696 nan 8.250 nan 0.000 0.468 51 G N 1.730 110.532 108.800 0.004 0.000 2.176 51 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 51 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 51 G C -0.110 174.801 174.900 0.019 0.000 0.979 51 G CA -0.325 44.782 45.100 0.011 0.000 0.641 51 G HN 0.441 nan 8.290 nan 0.000 0.530 52 L N 2.293 123.530 121.223 0.023 0.000 2.305 52 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 52 L C -1.864 175.038 176.870 0.053 0.000 1.013 52 L CA -2.158 52.701 54.840 0.032 0.000 0.819 52 L CB 1.829 43.904 42.059 0.026 0.000 1.227 52 L HN -0.060 nan 8.230 nan 0.000 0.417 53 P HA 0.037 nan 4.420 nan 0.000 0.265 53 P C -0.810 176.544 177.300 0.091 0.000 1.222 53 P CA 0.032 63.176 63.100 0.073 0.000 0.767 53 P CB 1.367 33.096 31.700 0.049 0.000 0.801 54 I N 6.874 127.532 120.570 0.147 0.000 2.389 54 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 54 I C -2.520 173.710 176.117 0.188 0.000 0.999 54 I CA -3.532 57.869 61.300 0.169 0.000 1.129 54 I CB 2.449 40.567 38.000 0.196 0.000 1.288 54 I HN 0.147 nan 8.210 nan 0.000 0.444 55 P HA 0.123 nan 4.420 nan 0.000 0.276 55 P C -0.804 176.565 177.300 0.116 0.000 1.243 55 P CA 0.016 63.164 63.100 0.081 0.000 0.768 55 P CB 1.964 33.696 31.700 0.054 0.000 0.856 56 V N 4.987 124.944 119.914 0.071 0.000 2.680 56 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 56 V C -0.752 175.336 176.094 -0.010 0.000 1.052 56 V CA -0.906 61.469 62.300 0.126 0.000 0.908 56 V CB 2.464 34.422 31.823 0.225 0.000 1.001 56 V HN 0.214 nan 8.190 nan 0.000 0.431 57 V N 8.067 127.981 119.914 -0.000 0.000 2.313 57 V HA 0.475 4.595 4.120 -0.000 0.000 0.278 57 V C 0.096 176.044 176.094 -0.242 0.000 1.017 57 V CA -0.350 61.833 62.300 -0.195 0.000 0.823 57 V CB 1.145 32.830 31.823 -0.230 0.000 1.010 57 V HN 0.693 nan 8.190 nan 0.000 0.443 58 I N 3.791 124.148 120.570 -0.355 0.000 2.365 58 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 58 I C 0.465 176.339 176.117 -0.405 0.000 1.004 58 I CA 0.164 61.280 61.300 -0.305 0.000 1.311 58 I CB 1.693 39.356 38.000 -0.561 0.000 1.401 58 I HN 0.529 nan 8.210 nan 0.000 0.491 59 T N 6.348 120.756 114.554 -0.242 0.000 2.815 59 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 59 T C -0.551 173.950 174.700 -0.333 0.000 1.000 59 T CA -0.439 61.530 62.100 -0.218 0.000 0.958 59 T CB 0.581 69.459 68.868 0.017 0.000 0.944 59 T HN 0.233 nan 8.240 nan 0.000 0.442 60 V N 6.331 126.080 119.914 -0.275 0.000 2.743 60 V HA 0.548 4.668 4.120 -0.000 0.000 0.301 60 V C -0.592 175.317 176.094 -0.309 0.000 1.057 60 V CA -0.611 61.524 62.300 -0.276 0.000 1.006 60 V CB 0.937 32.684 31.823 -0.127 0.000 1.024 60 V HN 0.800 nan 8.190 nan 0.000 0.473 61 Y N 0.864 121.238 120.300 0.123 0.000 2.654 61 Y HA 0.614 5.164 4.550 -0.000 0.000 0.327 61 Y C 1.375 177.316 175.900 0.069 0.000 1.122 61 Y CA -0.463 57.690 58.100 0.088 0.000 1.227 61 Y CB 0.818 39.326 38.460 0.081 0.000 1.370 61 Y HN 0.556 nan 8.280 nan 0.000 0.528 62 A N -0.237 122.726 122.820 0.238 0.000 2.019 62 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 62 A C 1.819 179.482 177.584 0.131 0.000 1.164 62 A CA 1.941 54.059 52.037 0.136 0.000 0.644 62 A CB -0.710 18.349 19.000 0.098 0.000 0.805 62 A HN 0.866 nan 8.150 nan 0.000 0.449 63 D N -0.861 119.643 120.400 0.174 0.000 2.309 63 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 63 D C 0.918 177.311 176.300 0.155 0.000 0.968 63 D CA 0.938 55.026 54.000 0.147 0.000 0.882 63 D CB -0.101 40.796 40.800 0.161 0.000 0.918 63 D HN 0.490 nan 8.370 nan 0.000 0.503 64 R N -1.094 119.510 120.500 0.174 0.000 3.785 64 R HA -0.159 4.181 4.340 -0.000 0.000 0.476 64 R C 0.716 177.164 176.300 0.247 0.000 0.905 64 R CA 0.873 57.064 56.100 0.151 0.000 1.412 64 R CB -2.249 28.117 30.300 0.110 0.000 2.077 64 R HN 0.117 nan 8.270 nan 0.000 0.504 65 S N -0.036 115.834 115.700 0.283 0.000 2.626 65 S HA 0.626 5.096 4.470 -0.000 0.000 0.257 65 S C -0.125 174.697 174.600 0.371 0.000 1.288 65 S CA 0.017 58.400 58.200 0.305 0.000 0.980 65 S CB 0.519 63.868 63.200 0.247 0.000 0.975 65 S HN 0.284 nan 8.310 nan 0.000 0.577 66 F N -1.362 118.647 119.950 0.097 0.000 2.741 66 F HA 0.680 5.207 4.527 -0.000 0.000 0.311 66 F C -0.635 175.241 175.800 0.126 0.000 1.149 66 F CA -0.711 57.245 58.000 -0.073 0.000 0.930 66 F CB 1.030 39.961 39.000 -0.116 0.000 1.312 66 F HN 0.659 nan 8.300 nan 0.000 0.450 67 T N -0.533 114.145 114.554 0.208 0.000 2.883 67 T HA 0.903 5.253 4.350 -0.000 0.000 0.296 67 T C -1.355 173.559 174.700 0.357 0.000 1.117 67 T CA -0.797 61.421 62.100 0.197 0.000 1.006 67 T CB 2.405 71.354 68.868 0.135 0.000 1.191 67 T HN 1.404 nan 8.240 nan 0.000 0.508 68 F N -0.647 119.390 119.950 0.146 0.000 2.650 68 F HA 0.682 5.209 4.527 0.000 0.000 0.310 68 F C -1.091 174.794 175.800 0.142 0.000 1.112 68 F CA -1.688 56.388 58.000 0.127 0.000 0.986 68 F CB 1.033 40.171 39.000 0.230 0.000 1.285 68 F HN 0.599 nan 8.300 nan 0.000 0.440 69 V N -0.297 119.739 119.914 0.203 0.000 2.370 69 V HA 0.688 4.808 4.120 -0.000 0.000 0.283 69 V C -0.262 175.972 176.094 0.232 0.000 1.023 69 V CA -0.366 62.018 62.300 0.139 0.000 0.857 69 V CB 0.844 32.729 31.823 0.102 0.000 0.985 69 V HN 1.074 nan 8.190 nan 0.000 0.443 70 T N 5.257 119.953 114.554 0.238 0.000 2.728 70 T HA 0.449 4.799 4.350 -0.000 0.000 0.296 70 T C 0.188 174.983 174.700 0.158 0.000 0.940 70 T CA -0.224 62.039 62.100 0.271 0.000 1.013 70 T CB 0.247 69.283 68.868 0.280 0.000 0.912 70 T HN 0.939 nan 8.240 nan 0.000 0.484 71 K N 2.281 122.769 120.400 0.147 0.000 2.617 71 K HA 0.506 4.826 4.320 -0.000 0.000 0.298 71 K C 0.362 177.014 176.600 0.087 0.000 0.984 71 K CA -0.801 55.545 56.287 0.100 0.000 1.299 71 K CB 0.138 32.692 32.500 0.090 0.000 1.608 71 K HN 0.491 nan 8.250 nan 0.000 0.730 72 T N 2.292 116.887 114.554 0.069 0.000 2.902 72 T HA 0.327 4.677 4.350 -0.000 0.000 0.283 72 T C -2.605 172.130 174.700 0.059 0.000 1.009 72 T CA -2.589 59.546 62.100 0.057 0.000 1.051 72 T CB 1.030 69.923 68.868 0.043 0.000 0.999 72 T HN 0.191 nan 8.240 nan 0.000 0.474 73 P HA 0.178 nan 4.420 nan 0.000 0.266 73 P C -2.685 174.639 177.300 0.041 0.000 1.193 73 P CA -1.099 62.032 63.100 0.052 0.000 0.770 73 P CB -0.749 30.979 31.700 0.045 0.000 0.836 74 P HA -0.094 nan 4.420 nan 0.000 0.266 74 P C 0.853 178.168 177.300 0.025 0.000 1.186 74 P CA 0.540 63.658 63.100 0.030 0.000 0.767 74 P CB 0.112 31.828 31.700 0.026 0.000 0.820 75 A N 3.491 126.325 122.820 0.022 0.000 1.902 75 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 75 A C 2.134 179.728 177.584 0.016 0.000 1.181 75 A CA 2.051 54.099 52.037 0.019 0.000 0.623 75 A CB -1.627 17.383 19.000 0.017 0.000 0.818 75 A HN 0.553 nan 8.150 nan 0.000 0.443 76 A N -0.401 122.428 122.820 0.015 0.000 1.883 76 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 76 A C 2.250 179.842 177.584 0.014 0.000 1.186 76 A CA 1.998 54.042 52.037 0.013 0.000 0.624 76 A CB -1.036 17.971 19.000 0.012 0.000 0.822 76 A HN 0.415 nan 8.150 nan 0.000 0.444 77 V N 0.201 120.125 119.914 0.016 0.000 2.261 77 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 77 V C 2.575 178.679 176.094 0.016 0.000 1.047 77 V CA 1.985 64.295 62.300 0.017 0.000 1.015 77 V CB -0.889 30.947 31.823 0.022 0.000 0.642 77 V HN 0.576 nan 8.190 nan 0.000 0.446 78 L N -0.649 120.585 121.223 0.018 0.000 2.079 78 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 78 L C 2.431 179.309 176.870 0.013 0.000 1.081 78 L CA 1.546 56.395 54.840 0.016 0.000 0.752 78 L CB -0.593 41.476 42.059 0.017 0.000 0.896 78 L HN 0.323 nan 8.230 nan 0.000 0.433 79 L N -0.570 120.660 121.223 0.012 0.000 2.093 79 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 79 L C 2.656 179.531 176.870 0.009 0.000 1.085 79 L CA 1.201 56.047 54.840 0.010 0.000 0.755 79 L CB -0.444 41.621 42.059 0.010 0.000 0.904 79 L HN 0.239 nan 8.230 nan 0.000 0.435 80 K N 0.360 120.766 120.400 0.010 0.000 2.026 80 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 80 K C 2.139 178.744 176.600 0.008 0.000 1.048 80 K CA 1.369 57.661 56.287 0.009 0.000 0.929 80 K CB -0.059 32.447 32.500 0.009 0.000 0.713 80 K HN 0.299 nan 8.250 nan 0.000 0.439 81 K N 0.644 121.049 120.400 0.010 0.000 2.002 81 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 81 K C 2.333 178.938 176.600 0.008 0.000 1.048 81 K CA 1.339 57.631 56.287 0.009 0.000 0.930 81 K CB -0.298 32.208 32.500 0.010 0.000 0.714 81 K HN 0.104 nan 8.250 nan 0.000 0.438 82 A N 1.783 124.608 122.820 0.008 0.000 1.892 82 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 82 A C 2.407 179.995 177.584 0.006 0.000 1.188 82 A CA 2.239 54.280 52.037 0.007 0.000 0.631 82 A CB -0.870 18.135 19.000 0.008 0.000 0.822 82 A HN 0.394 nan 8.150 nan 0.000 0.447 83 A N -2.169 120.654 122.820 0.006 0.000 2.066 83 A HA 0.351 4.671 4.320 -0.000 0.000 0.218 83 A C 2.064 179.651 177.584 0.005 0.000 1.157 83 A CA 1.462 53.502 52.037 0.005 0.000 0.670 83 A CB -1.010 17.993 19.000 0.006 0.000 0.804 83 A HN 2.069 nan 8.150 nan 0.000 0.453 84 G N -0.617 108.186 108.800 0.005 0.000 2.143 84 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 84 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 84 G C 0.236 175.139 174.900 0.005 0.000 0.991 84 G CA 0.424 45.527 45.100 0.005 0.000 0.689 84 G HN 1.353 nan 8.290 nan 0.000 0.522 85 I N -3.731 116.842 120.570 0.005 0.000 2.793 85 I HA 0.743 4.913 4.170 -0.000 0.000 0.313 85 I C 1.114 177.234 176.117 0.005 0.000 0.998 85 I CA -1.280 60.023 61.300 0.005 0.000 1.140 85 I CB 1.181 39.184 38.000 0.005 0.000 1.327 85 I HN -0.110 nan 8.210 nan 0.000 0.491 86 K N 1.208 121.611 120.400 0.005 0.000 2.244 86 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 86 K C 0.717 177.320 176.600 0.005 0.000 1.052 86 K CA 0.446 56.736 56.287 0.005 0.000 0.980 86 K CB 0.345 32.848 32.500 0.004 0.000 0.838 86 K HN 0.719 nan 8.250 nan 0.000 0.481 87 S N -0.913 114.789 115.700 0.005 0.000 2.697 87 S HA 0.562 5.032 4.470 -0.000 0.000 0.289 87 S C -0.032 174.570 174.600 0.004 0.000 1.149 87 S CA -0.707 57.496 58.200 0.004 0.000 0.850 87 S CB 1.351 64.553 63.200 0.003 0.000 1.151 87 S HN 0.235 nan 8.310 nan 0.000 0.491 88 G N 0.922 109.724 108.800 0.004 0.000 2.447 88 G HA2 0.286 4.246 3.960 -0.000 0.000 0.269 88 G HA3 0.286 4.246 3.960 -0.000 0.000 0.269 88 G C 0.956 175.858 174.900 0.003 0.000 1.455 88 G CA 0.362 45.464 45.100 0.004 0.000 1.061 88 G HN 1.214 nan 8.290 nan 0.000 0.545 89 S N -2.355 113.347 115.700 0.003 0.000 2.524 89 S HA 0.374 4.844 4.470 -0.000 0.000 0.215 89 S C 1.841 176.442 174.600 0.002 0.000 0.986 89 S CA 0.854 59.056 58.200 0.003 0.000 0.911 89 S CB 0.326 63.527 63.200 0.003 0.000 0.805 89 S HN 2.239 nan 8.310 nan 0.000 0.501 90 G N 2.060 110.862 108.800 0.002 0.000 4.039 90 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 90 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 90 G C 0.123 175.024 174.900 0.002 0.000 1.391 90 G CA 0.466 45.567 45.100 0.002 0.000 0.920 90 G HN 0.535 nan 8.290 nan 0.000 0.599 91 K N 2.458 122.859 120.400 0.002 0.000 2.602 91 K HA 0.535 4.855 4.320 -0.000 0.000 0.201 91 K C -2.561 174.040 176.600 0.002 0.000 1.070 91 K CA -1.875 54.413 56.287 0.002 0.000 1.026 91 K CB 1.516 34.017 32.500 0.001 0.000 1.534 91 K HN 0.288 nan 8.250 nan 0.000 0.560 92 P HA -0.054 nan 4.420 nan 0.000 0.266 92 P C -0.179 177.122 177.300 0.003 0.000 1.186 92 P CA 0.607 63.709 63.100 0.003 0.000 0.767 92 P CB 0.413 32.114 31.700 0.003 0.000 0.820 93 N N -0.749 117.953 118.700 0.003 0.000 2.649 93 N HA -0.306 4.434 4.740 -0.000 0.000 0.214 93 N C 1.187 176.698 175.510 0.002 0.000 1.042 93 N CA 1.742 54.793 53.050 0.003 0.000 1.906 93 N CB -1.205 37.283 38.487 0.002 0.000 0.898 93 N HN 0.464 nan 8.380 nan 0.000 0.532 94 K N 1.330 121.731 120.400 0.002 0.000 2.031 94 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 94 K C -0.288 176.313 176.600 0.002 0.000 1.049 94 K CA 1.692 57.980 56.287 0.002 0.000 0.939 94 K CB 0.174 32.675 32.500 0.002 0.000 0.717 94 K HN 0.251 nan 8.250 nan 0.000 0.438 95 D N 0.617 121.018 120.400 0.002 0.000 2.593 95 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 95 D C -1.679 174.622 176.300 0.002 0.000 1.140 95 D CA -0.798 53.203 54.000 0.002 0.000 0.855 95 D CB 1.180 41.981 40.800 0.002 0.000 1.267 95 D HN 0.169 nan 8.370 nan 0.000 0.532 96 K N 2.061 122.463 120.400 0.002 0.000 2.258 96 K HA 0.370 4.690 4.320 -0.000 0.000 0.284 96 K C 0.743 177.345 176.600 0.003 0.000 1.051 96 K CA -0.763 55.526 56.287 0.003 0.000 0.923 96 K CB 1.779 34.280 32.500 0.003 0.000 1.046 96 K HN 0.228 nan 8.250 nan 0.000 0.474 97 V N 0.029 119.944 119.914 0.003 0.000 3.174 97 V HA 0.304 4.424 4.120 -0.000 0.000 0.254 97 V C 0.734 176.830 176.094 0.003 0.000 1.120 97 V CA 0.754 63.056 62.300 0.003 0.000 1.114 97 V CB -0.349 31.476 31.823 0.003 0.000 0.756 97 V HN 0.884 nan 8.190 nan 0.000 0.467 98 G N 0.462 109.264 108.800 0.003 0.000 2.645 98 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 98 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 98 G C -1.660 173.242 174.900 0.004 0.000 1.415 98 G CA -0.470 44.632 45.100 0.004 0.000 0.785 98 G HN 0.427 nan 8.290 nan 0.000 0.483 99 K N -0.779 119.624 120.400 0.004 0.000 2.512 99 K HA 0.781 5.101 4.320 -0.000 0.000 0.263 99 K C -1.735 174.868 176.600 0.004 0.000 0.966 99 K CA -0.830 55.460 56.287 0.004 0.000 0.851 99 K CB 2.119 34.622 32.500 0.003 0.000 1.395 99 K HN 0.552 nan 8.250 nan 0.000 0.440 100 I N 1.220 121.793 120.570 0.004 0.000 2.656 100 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 100 I C -0.087 176.032 176.117 0.005 0.000 1.144 100 I CA -0.890 60.413 61.300 0.005 0.000 1.038 100 I CB 2.562 40.565 38.000 0.006 0.000 1.244 100 I HN 0.861 nan 8.210 nan 0.000 0.420 101 S N 5.269 120.971 115.700 0.004 0.000 2.585 101 S HA 0.306 4.776 4.470 -0.000 0.000 0.273 101 S C 1.094 175.697 174.600 0.005 0.000 1.339 101 S CA -0.566 57.636 58.200 0.004 0.000 1.028 101 S CB 1.384 64.586 63.200 0.004 0.000 0.906 101 S HN 0.600 nan 8.310 nan 0.000 0.528 102 R N 1.316 121.819 120.500 0.004 0.000 2.159 102 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 102 R C 2.413 178.716 176.300 0.005 0.000 1.131 102 R CA 1.351 57.453 56.100 0.005 0.000 0.982 102 R CB -1.423 28.879 30.300 0.004 0.000 0.868 102 R HN 0.875 nan 8.270 nan 0.000 0.453 103 A N 1.084 123.907 122.820 0.005 0.000 1.873 103 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 103 A C 2.134 179.721 177.584 0.005 0.000 1.186 103 A CA 1.120 53.160 52.037 0.005 0.000 0.616 103 A CB -0.386 18.616 19.000 0.004 0.000 0.823 103 A HN 0.326 nan 8.150 nan 0.000 0.442 104 Q N -0.348 119.455 119.800 0.005 0.000 2.061 104 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 104 Q C 2.108 178.112 176.000 0.007 0.000 0.984 104 Q CA 1.616 57.422 55.803 0.006 0.000 0.846 104 Q CB -0.410 28.331 28.738 0.006 0.000 0.902 104 Q HN 0.685 nan 8.270 nan 0.000 0.421 105 L N 0.544 121.771 121.223 0.007 0.000 2.081 105 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 105 L C 2.455 179.329 176.870 0.008 0.000 1.080 105 L CA 1.367 56.211 54.840 0.008 0.000 0.754 105 L CB -0.534 41.529 42.059 0.007 0.000 0.893 105 L HN 0.348 nan 8.230 nan 0.000 0.433 106 Q N -0.185 119.619 119.800 0.007 0.000 2.124 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 106 Q C 2.075 178.080 176.000 0.008 0.000 0.977 106 Q CA 1.410 57.217 55.803 0.007 0.000 0.850 106 Q CB -0.077 28.665 28.738 0.006 0.000 0.901 106 Q HN 0.593 nan 8.270 nan 0.000 0.429 107 E N 0.591 120.796 120.200 0.008 0.000 2.072 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 107 E C 1.988 178.594 176.600 0.010 0.000 0.985 107 E CA 0.857 57.262 56.400 0.008 0.000 0.801 107 E CB -0.052 29.652 29.700 0.007 0.000 0.750 107 E HN 0.378 nan 8.360 nan 0.000 0.452 108 I N 1.192 121.768 120.570 0.010 0.000 2.353 108 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 108 I C 2.556 178.681 176.117 0.014 0.000 1.119 108 I CA 0.722 62.030 61.300 0.012 0.000 1.417 108 I CB -0.306 37.702 38.000 0.012 0.000 1.078 108 I HN 0.053 nan 8.210 nan 0.000 0.421 109 A N 0.304 123.131 122.820 0.012 0.000 1.972 109 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 109 A C 2.248 179.840 177.584 0.013 0.000 1.169 109 A CA 1.747 53.791 52.037 0.013 0.000 0.635 109 A CB -0.493 18.514 19.000 0.011 0.000 0.810 109 A HN 0.391 nan 8.150 nan 0.000 0.446 110 Q N -0.293 119.514 119.800 0.012 0.000 2.123 110 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 110 Q C 1.952 177.960 176.000 0.014 0.000 0.966 110 Q CA 2.390 58.200 55.803 0.012 0.000 0.845 110 Q CB -0.785 27.959 28.738 0.010 0.000 0.907 110 Q HN 0.560 nan 8.270 nan 0.000 0.439 111 T N 0.810 115.373 114.554 0.015 0.000 2.737 111 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 111 T C 1.375 176.088 174.700 0.021 0.000 1.038 111 T CA 1.269 63.379 62.100 0.017 0.000 1.144 111 T CB -0.041 68.837 68.868 0.017 0.000 0.866 111 T HN 0.175 nan 8.240 nan 0.000 0.434 112 K N 1.474 121.886 120.400 0.021 0.000 2.366 112 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 112 K C 2.486 179.100 176.600 0.024 0.000 1.044 112 K CA 0.644 56.945 56.287 0.024 0.000 0.973 112 K CB -0.667 31.847 32.500 0.023 0.000 0.767 112 K HN 0.336 nan 8.250 nan 0.000 0.475 113 A N 2.173 125.005 122.820 0.020 0.000 1.923 113 A HA -0.324 3.996 4.320 -0.000 0.000 0.222 113 A C 2.454 180.051 177.584 0.021 0.000 1.258 113 A CA 2.827 54.875 52.037 0.019 0.000 0.670 113 A CB -0.924 18.086 19.000 0.016 0.000 0.834 113 A HN 0.352 nan 8.150 nan 0.000 0.470 114 A N -0.915 121.919 122.820 0.024 0.000 1.917 114 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 114 A C 1.759 179.361 177.584 0.031 0.000 1.182 114 A CA 2.022 54.075 52.037 0.027 0.000 0.633 114 A CB -0.549 18.469 19.000 0.029 0.000 0.819 114 A HN 0.578 nan 8.150 nan 0.000 0.448 115 D N -1.050 119.371 120.400 0.034 0.000 2.348 115 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 115 D C 0.606 176.925 176.300 0.032 0.000 0.998 115 D CA 0.335 54.358 54.000 0.038 0.000 0.873 115 D CB 0.021 40.846 40.800 0.043 0.000 0.925 115 D HN 0.471 nan 8.370 nan 0.000 0.524 116 M N -0.181 119.435 119.600 0.027 0.000 2.314 116 M HA 0.092 4.572 4.480 -0.000 0.000 0.342 116 M C 1.557 177.868 176.300 0.020 0.000 1.171 116 M CA -0.081 55.233 55.300 0.022 0.000 1.098 116 M CB 1.838 34.450 32.600 0.020 0.000 1.559 116 M HN -0.326 nan 8.290 nan 0.000 0.459 117 T N 1.188 115.753 114.554 0.018 0.000 3.067 117 T HA 0.074 4.424 4.350 -0.000 0.000 0.261 117 T C 0.937 175.644 174.700 0.013 0.000 1.110 117 T CA 0.531 62.641 62.100 0.015 0.000 1.113 117 T CB -0.300 68.576 68.868 0.014 0.000 0.917 117 T HN 0.901 nan 8.240 nan 0.000 0.499 118 G N 0.612 109.420 108.800 0.013 0.000 2.227 118 G HA2 0.219 4.179 3.960 -0.000 0.000 0.250 118 G HA3 0.219 4.179 3.960 -0.000 0.000 0.250 118 G C 1.099 176.005 174.900 0.010 0.000 0.910 118 G CA 0.224 45.331 45.100 0.011 0.000 0.922 118 G HN 0.501 nan 8.290 nan 0.000 0.385 119 A N 2.541 125.367 122.820 0.009 0.000 1.898 119 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 119 A C 1.209 178.798 177.584 0.008 0.000 1.183 119 A CA 1.756 53.798 52.037 0.008 0.000 0.622 119 A CB -0.119 18.885 19.000 0.007 0.000 0.824 119 A HN 0.821 nan 8.150 nan 0.000 0.444 120 D N -2.151 118.253 120.400 0.007 0.000 2.493 120 D HA 0.403 5.043 4.640 -0.000 0.000 0.239 120 D C 1.119 177.423 176.300 0.007 0.000 1.049 120 D CA -0.325 53.679 54.000 0.007 0.000 1.008 120 D CB 0.436 41.239 40.800 0.006 0.000 1.398 120 D HN 0.070 nan 8.370 nan 0.000 0.513 121 I N -1.457 119.117 120.570 0.007 0.000 2.264 121 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 121 I C 1.190 177.311 176.117 0.007 0.000 1.111 121 I CA 1.450 62.754 61.300 0.007 0.000 1.382 121 I CB -1.423 36.581 38.000 0.007 0.000 1.060 121 I HN 0.340 nan 8.210 nan 0.000 0.418 122 E N 2.319 122.523 120.200 0.006 0.000 2.058 122 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 122 E C 2.465 179.069 176.600 0.007 0.000 0.997 122 E CA 2.117 58.520 56.400 0.006 0.000 0.801 122 E CB -0.589 29.115 29.700 0.005 0.000 0.746 122 E HN 0.669 nan 8.360 nan 0.000 0.450 123 A N 0.616 123.440 122.820 0.007 0.000 1.883 123 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 123 A C 2.236 179.825 177.584 0.008 0.000 1.186 123 A CA 1.943 53.984 52.037 0.007 0.000 0.624 123 A CB -0.573 18.431 19.000 0.008 0.000 0.822 123 A HN 0.185 nan 8.150 nan 0.000 0.444 124 M N -0.977 118.628 119.600 0.009 0.000 2.086 124 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 124 M C 2.304 178.610 176.300 0.010 0.000 1.067 124 M CA 2.070 57.376 55.300 0.011 0.000 1.116 124 M CB -0.852 31.754 32.600 0.011 0.000 1.348 124 M HN 0.450 nan 8.290 nan 0.000 0.407 125 T N -0.163 114.397 114.554 0.009 0.000 2.699 125 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 125 T C 1.836 176.541 174.700 0.008 0.000 1.036 125 T CA 1.387 63.492 62.100 0.008 0.000 1.147 125 T CB -0.349 68.524 68.868 0.007 0.000 0.862 125 T HN 0.361 nan 8.240 nan 0.000 0.446 126 R N 0.584 121.088 120.500 0.008 0.000 2.090 126 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 126 R C 2.649 178.953 176.300 0.008 0.000 1.110 126 R CA 1.225 57.329 56.100 0.007 0.000 0.973 126 R CB -0.242 30.062 30.300 0.007 0.000 0.869 126 R HN 0.266 nan 8.270 nan 0.000 0.440 127 S N 0.836 116.542 115.700 0.009 0.000 2.383 127 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 127 S C 1.836 176.442 174.600 0.010 0.000 1.030 127 S CA 1.254 59.460 58.200 0.010 0.000 1.002 127 S CB -0.121 63.086 63.200 0.011 0.000 0.829 127 S HN 0.324 nan 8.310 nan 0.000 0.467 128 I N 1.228 121.804 120.570 0.010 0.000 2.500 128 I HA -0.101 4.069 4.170 -0.000 0.000 0.252 128 I C 2.369 178.492 176.117 0.009 0.000 1.142 128 I CA 0.923 62.230 61.300 0.011 0.000 1.451 128 I CB -0.374 37.633 38.000 0.011 0.000 1.093 128 I HN 0.310 nan 8.210 nan 0.000 0.430 129 E N 1.038 121.243 120.200 0.008 0.000 2.118 129 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 129 E C 2.284 178.888 176.600 0.007 0.000 0.992 129 E CA 1.240 57.645 56.400 0.007 0.000 0.804 129 E CB -0.291 29.413 29.700 0.006 0.000 0.741 129 E HN 0.590 nan 8.360 nan 0.000 0.458 130 G N 1.109 109.913 108.800 0.007 0.000 2.432 130 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 130 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 130 G C 1.782 176.687 174.900 0.007 0.000 1.135 130 G CA 1.469 46.573 45.100 0.007 0.000 0.767 130 G HN 0.400 nan 8.290 nan 0.000 0.550 131 T N -1.086 113.473 114.554 0.008 0.000 2.857 131 T HA 0.263 4.613 4.350 -0.000 0.000 0.266 131 T C 2.579 177.283 174.700 0.008 0.000 1.048 131 T CA 1.590 63.695 62.100 0.009 0.000 1.139 131 T CB -0.312 68.562 68.868 0.010 0.000 0.874 131 T HN 0.281 nan 8.240 nan 0.000 0.455 132 A N 2.308 125.132 122.820 0.008 0.000 1.877 132 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 132 A C 2.584 180.171 177.584 0.006 0.000 1.186 132 A CA 1.294 53.335 52.037 0.007 0.000 0.620 132 A CB -0.656 18.348 19.000 0.007 0.000 0.822 132 A HN 0.561 nan 8.150 nan 0.000 0.443 133 R N -0.037 120.467 120.500 0.006 0.000 2.237 133 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 133 R C 1.803 178.105 176.300 0.005 0.000 1.080 133 R CA 1.276 57.379 56.100 0.005 0.000 0.995 133 R CB -0.235 30.067 30.300 0.005 0.000 0.875 133 R HN 0.473 nan 8.270 nan 0.000 0.462 134 S N 0.323 116.026 115.700 0.005 0.000 2.528 134 S HA 0.128 4.598 4.470 -0.000 0.000 0.219 134 S C 1.549 176.152 174.600 0.005 0.000 0.985 134 S CA 0.483 58.685 58.200 0.005 0.000 0.914 134 S CB 0.280 63.483 63.200 0.005 0.000 0.776 134 S HN 0.237 nan 8.310 nan 0.000 0.526 135 M N 0.336 119.939 119.600 0.005 0.000 2.441 135 M HA 0.239 4.719 4.480 -0.000 0.000 0.244 135 M C 1.272 177.575 176.300 0.004 0.000 1.122 135 M CA 0.258 55.561 55.300 0.005 0.000 1.041 135 M CB 0.436 33.039 32.600 0.006 0.000 1.438 135 M HN 0.380 nan 8.290 nan 0.000 0.484 136 G N 2.013 110.815 108.800 0.004 0.000 2.160 136 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 136 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 136 G C -0.223 174.679 174.900 0.004 0.000 1.022 136 G CA -0.268 44.834 45.100 0.004 0.000 0.741 136 G HN 0.410 nan 8.290 nan 0.000 0.508 137 L N 0.880 122.106 121.223 0.004 0.000 2.276 137 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 137 L C 0.799 177.671 176.870 0.004 0.000 1.024 137 L CA -1.148 53.694 54.840 0.005 0.000 0.826 137 L CB 1.539 43.601 42.059 0.005 0.000 1.211 137 L HN -0.047 nan 8.230 nan 0.000 0.422 138 V N 3.953 123.870 119.914 0.004 0.000 3.003 138 V HA 0.264 4.384 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 -0.478 61.824 62.300 0.004 0.000 1.083 138 V CB 2.036 33.861 31.823 0.003 0.000 1.039 138 V HN 0.427 nan 8.190 nan 0.000 0.481 139 V N 3.400 123.316 119.914 0.004 0.000 2.443 139 V HA 0.391 4.511 4.120 -0.000 0.000 0.293 139 V C -0.309 175.788 176.094 0.004 0.000 1.021 139 V CA -0.673 61.630 62.300 0.004 0.000 0.848 139 V CB 1.695 33.521 31.823 0.005 0.000 0.998 139 V HN 0.981 nan 8.190 nan 0.000 0.424 140 E N 2.655 122.857 120.200 0.004 0.000 2.134 140 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 140 E C -0.702 175.900 176.600 0.003 0.000 0.959 140 E CA -0.585 55.816 56.400 0.003 0.000 0.783 140 E CB 2.234 31.936 29.700 0.003 0.000 1.095 140 E HN 0.621 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