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 3i20_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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 K N 0.855 121.280 120.400 0.042 0.000 4.501 2 K HA 0.656 4.976 4.320 -0.000 0.000 0.199 2 K C 0.798 177.429 176.600 0.052 0.000 1.152 2 K CA 0.288 56.600 56.287 0.042 0.000 1.896 2 K CB 0.100 32.625 32.500 0.042 0.000 2.663 2 K HN 0.410 nan 8.250 nan 0.000 0.544 3 K N -1.004 119.438 120.400 0.070 0.000 1.667 3 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 3 K C -1.007 175.693 176.600 0.168 0.000 0.799 3 K CA -0.369 55.977 56.287 0.098 0.000 0.408 3 K CB 0.197 32.731 32.500 0.058 0.000 2.856 3 K HN 0.013 nan 8.250 nan 0.000 1.006 4 V N 3.027 123.001 119.914 0.101 0.000 2.488 4 V HA 0.201 4.321 4.120 -0.000 0.000 0.277 4 V C 1.164 177.176 176.094 -0.136 0.000 1.046 4 V CA 0.674 62.965 62.300 -0.016 0.000 0.986 4 V CB 1.191 32.968 31.823 -0.075 0.000 0.989 4 V HN 0.701 nan 8.190 nan 0.000 0.475 5 Q N 3.938 123.569 119.800 -0.281 0.000 2.546 5 Q HA 0.588 4.928 4.340 -0.000 0.000 0.226 5 Q C 0.084 175.880 176.000 -0.339 0.000 0.769 5 Q CA 0.688 56.332 55.803 -0.265 0.000 0.954 5 Q CB 1.389 29.989 28.738 -0.230 0.000 1.319 5 Q HN 0.881 nan 8.270 nan 0.000 0.534 6 A N 0.175 122.709 122.820 -0.477 0.000 2.541 6 A HA 0.521 4.841 4.320 -0.000 0.000 0.312 6 A C -2.013 175.388 177.584 -0.306 0.000 1.025 6 A CA -0.247 51.552 52.037 -0.396 0.000 0.887 6 A CB 0.104 19.002 19.000 -0.170 0.000 1.189 6 A HN 0.524 nan 8.150 nan 0.000 0.377 7 Y N -1.336 118.966 120.300 0.003 0.000 2.673 7 Y HA 0.610 5.160 4.550 -0.000 0.000 0.357 7 Y C -0.640 175.272 175.900 0.020 0.000 1.211 7 Y CA -0.842 57.276 58.100 0.030 0.000 1.307 7 Y CB -0.265 38.227 38.460 0.054 0.000 1.384 7 Y HN 2.018 nan 8.280 nan 0.000 0.499 8 V N -0.925 119.144 119.914 0.259 0.000 3.065 8 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 8 V C -1.629 174.545 176.094 0.133 0.000 1.412 8 V CA -1.141 61.258 62.300 0.165 0.000 1.039 8 V CB 2.407 34.274 31.823 0.074 0.000 1.077 8 V HN 1.251 nan 8.190 nan 0.000 0.473 9 K N 1.594 122.042 120.400 0.080 0.000 2.731 9 K HA 0.685 5.005 4.320 -0.000 0.000 0.257 9 K C -1.916 174.694 176.600 0.017 0.000 1.032 9 K CA -0.588 55.735 56.287 0.060 0.000 0.983 9 K CB 1.301 33.835 32.500 0.057 0.000 1.248 9 K HN 0.922 nan 8.250 nan 0.000 0.484 10 L N 0.198 121.411 121.223 -0.016 0.000 2.534 10 L HA 0.454 4.794 4.340 -0.000 0.000 0.259 10 L C -0.949 175.848 176.870 -0.122 0.000 1.108 10 L CA -0.414 54.391 54.840 -0.059 0.000 0.905 10 L CB 0.933 42.954 42.059 -0.063 0.000 1.138 10 L HN 0.766 nan 8.230 nan 0.000 0.475 11 Q N 1.445 121.183 119.800 -0.102 0.000 2.833 11 Q HA 0.878 5.218 4.340 -0.000 0.000 0.340 11 Q C -0.074 175.877 176.000 -0.083 0.000 0.800 11 Q CA -0.201 55.517 55.803 -0.141 0.000 0.821 11 Q CB 1.742 30.368 28.738 -0.186 0.000 1.340 11 Q HN 0.201 nan 8.270 nan 0.000 0.515 12 V N -4.725 115.142 119.914 -0.078 0.000 3.658 12 V HA 0.932 5.052 4.120 -0.000 0.000 0.197 12 V C 0.229 176.318 176.094 -0.009 0.000 1.295 12 V CA 0.371 62.648 62.300 -0.039 0.000 1.298 12 V CB 0.056 31.853 31.823 -0.042 0.000 1.347 12 V HN 1.088 nan 8.190 nan 0.000 0.548 13 A N -0.641 122.176 122.820 -0.005 0.000 2.486 13 A HA 0.904 5.224 4.320 -0.000 0.000 0.300 13 A C 0.577 178.212 177.584 0.085 0.000 1.048 13 A CA 0.081 52.142 52.037 0.041 0.000 0.696 13 A CB 1.689 20.709 19.000 0.033 0.000 1.278 13 A HN 1.248 nan 8.150 nan 0.000 0.405 14 A N 1.109 124.033 122.820 0.173 0.000 2.119 14 A HA 0.258 4.578 4.320 -0.000 0.000 0.217 14 A C 1.979 179.706 177.584 0.240 0.000 1.153 14 A CA 2.085 54.329 52.037 0.345 0.000 0.692 14 A CB -0.786 18.412 19.000 0.330 0.000 0.799 14 A HN 1.661 nan 8.150 nan 0.000 0.458 15 G N -0.110 108.767 108.800 0.129 0.000 2.440 15 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 15 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 15 G C 0.996 175.948 174.900 0.087 0.000 1.154 15 G CA 0.875 46.029 45.100 0.090 0.000 0.767 15 G HN 0.518 nan 8.290 nan 0.000 0.552 16 M N 1.773 121.413 119.600 0.066 0.000 3.307 16 M HA 0.519 4.999 4.480 -0.000 0.000 0.222 16 M C 0.317 176.629 176.300 0.021 0.000 1.243 16 M CA -0.651 54.671 55.300 0.038 0.000 1.270 16 M CB 1.366 33.970 32.600 0.006 0.000 1.187 16 M HN 0.125 nan 8.290 nan 0.000 0.598 17 A N 1.372 124.249 122.820 0.095 0.000 2.520 17 A HA 0.124 4.444 4.320 -0.000 0.000 0.235 17 A C 0.871 178.425 177.584 -0.051 0.000 1.065 17 A CA 0.029 52.104 52.037 0.063 0.000 0.764 17 A CB -0.063 19.166 19.000 0.382 0.000 1.002 17 A HN 0.841 nan 8.150 nan 0.000 0.502 18 N N -0.422 118.148 118.700 -0.217 0.000 2.667 18 N HA -0.110 4.630 4.740 -0.000 0.000 0.263 18 N C -2.183 173.255 175.510 -0.120 0.000 1.038 18 N CA 0.990 53.929 53.050 -0.184 0.000 0.749 18 N CB -0.918 37.550 38.487 -0.033 0.000 0.892 18 N HN 0.627 nan 8.380 nan 0.000 0.546 19 P HA 0.193 nan 4.420 nan 0.000 0.276 19 P C 0.293 177.536 177.300 -0.097 0.000 1.261 19 P CA -0.364 62.677 63.100 -0.099 0.000 0.800 19 P CB 1.584 33.222 31.700 -0.105 0.000 1.066 20 S N -0.334 115.326 115.700 -0.066 0.000 2.891 20 S HA 0.191 4.661 4.470 -0.000 0.000 0.247 20 S C -1.157 173.412 174.600 -0.053 0.000 1.063 20 S CA 0.033 58.200 58.200 -0.056 0.000 0.857 20 S CB -1.462 61.717 63.200 -0.035 0.000 0.800 20 S HN 0.220 nan 8.310 nan 0.000 0.540 21 P HA 0.047 nan 4.420 nan 0.000 0.216 21 P C -1.564 175.708 177.300 -0.046 0.000 1.153 21 P CA 1.502 64.578 63.100 -0.039 0.000 0.848 21 P CB -0.917 30.765 31.700 -0.030 0.000 0.787 22 P HA -0.050 nan 4.420 nan 0.000 0.225 22 P C 1.048 178.302 177.300 -0.078 0.000 1.156 22 P CA 0.990 64.052 63.100 -0.062 0.000 0.787 22 P CB -0.025 31.634 31.700 -0.068 0.000 0.802 23 V N -6.127 113.732 119.914 -0.092 0.000 4.478 23 V HA 0.603 4.723 4.120 -0.000 0.000 0.161 23 V C 1.608 177.647 176.094 -0.092 0.000 1.207 23 V CA 0.370 62.605 62.300 -0.108 0.000 1.271 23 V CB -0.906 30.817 31.823 -0.166 0.000 1.593 23 V HN 0.204 nan 8.190 nan 0.000 0.573 24 G N 1.623 110.364 108.800 -0.098 0.000 2.601 24 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.306 24 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.306 24 G C -0.918 173.944 174.900 -0.063 0.000 1.172 24 G CA 0.922 45.980 45.100 -0.071 0.000 0.966 24 G HN 0.550 nan 8.290 nan 0.000 0.542 25 P HA 0.152 nan 4.420 nan 0.000 0.217 25 P C 2.056 179.323 177.300 -0.054 0.000 1.150 25 P CA 2.915 65.989 63.100 -0.044 0.000 0.832 25 P CB -0.300 31.379 31.700 -0.035 0.000 0.787 26 A N -0.291 122.493 122.820 -0.060 0.000 2.119 26 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 26 A C 1.868 179.405 177.584 -0.079 0.000 1.153 26 A CA 1.034 53.033 52.037 -0.062 0.000 0.692 26 A CB -1.450 17.516 19.000 -0.057 0.000 0.799 26 A HN 0.257 nan 8.150 nan 0.000 0.458 27 L N -3.181 117.981 121.223 -0.102 0.000 2.376 27 L HA 0.363 4.703 4.340 -0.000 0.000 0.219 27 L C 0.879 177.693 176.870 -0.093 0.000 1.133 27 L CA 1.225 55.981 54.840 -0.141 0.000 0.816 27 L CB -0.412 41.503 42.059 -0.240 0.000 0.933 27 L HN 0.168 nan 8.230 nan 0.000 0.449 28 G N 0.213 108.962 108.800 -0.085 0.000 2.532 28 G HA2 0.376 4.336 3.960 -0.000 0.000 0.300 28 G HA3 0.376 4.336 3.960 -0.000 0.000 0.300 28 G C -1.320 173.515 174.900 -0.108 0.000 1.911 28 G CA -0.377 44.651 45.100 -0.120 0.000 0.948 28 G HN 0.151 nan 8.290 nan 0.000 0.453 29 Q N 1.708 121.448 119.800 -0.100 0.000 3.244 29 Q HA 0.347 4.687 4.340 -0.000 0.000 0.249 29 Q C 0.280 176.233 176.000 -0.078 0.000 0.951 29 Q CA -0.584 55.173 55.803 -0.076 0.000 0.740 29 Q CB 0.412 29.117 28.738 -0.055 0.000 1.334 29 Q HN 0.652 nan 8.270 nan 0.000 0.448 30 Q N 0.735 120.481 119.800 -0.090 0.000 1.480 30 Q HA 0.137 4.477 4.340 -0.000 0.000 0.150 30 Q C 0.313 176.272 176.000 -0.070 0.000 0.685 30 Q CA 0.794 56.550 55.803 -0.078 0.000 0.680 30 Q CB 0.287 28.970 28.738 -0.091 0.000 1.161 30 Q HN 0.597 nan 8.270 nan 0.000 0.352 31 G N 0.515 109.261 108.800 -0.090 0.000 3.771 31 G HA2 0.171 4.131 3.960 -0.000 0.000 0.221 31 G HA3 0.171 4.131 3.960 -0.000 0.000 0.221 31 G C -0.775 174.059 174.900 -0.111 0.000 0.897 31 G CA 0.178 45.249 45.100 -0.048 0.000 1.034 31 G HN 0.091 nan 8.290 nan 0.000 0.720 32 V N 1.822 121.570 119.914 -0.277 0.000 2.384 32 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 32 V C -0.244 175.742 176.094 -0.180 0.000 1.020 32 V CA -1.212 60.735 62.300 -0.588 0.000 0.850 32 V CB 1.679 32.894 31.823 -1.014 0.000 0.987 32 V HN 0.302 nan 8.190 nan 0.000 0.436 33 N N 4.945 123.677 118.700 0.053 0.000 2.411 33 N HA 0.128 4.868 4.740 -0.000 0.000 0.259 33 N C 0.987 176.586 175.510 0.149 0.000 1.103 33 N CA -0.437 52.682 53.050 0.116 0.000 0.954 33 N CB 1.200 39.787 38.487 0.166 0.000 1.085 33 N HN 0.502 nan 8.380 nan 0.000 0.485 34 I N 2.799 123.419 120.570 0.083 0.000 2.800 34 I HA -0.201 3.969 4.170 -0.000 0.000 0.266 34 I C 1.734 177.917 176.117 0.109 0.000 1.249 34 I CA 0.902 62.249 61.300 0.078 0.000 1.458 34 I CB -0.640 37.373 38.000 0.020 0.000 1.093 34 I HN 0.631 nan 8.210 nan 0.000 0.466 35 M N -0.523 119.152 119.600 0.125 0.000 2.491 35 M HA 0.066 4.546 4.480 -0.000 0.000 0.259 35 M C 1.663 178.063 176.300 0.167 0.000 1.163 35 M CA 0.746 56.118 55.300 0.120 0.000 1.109 35 M CB 0.010 32.661 32.600 0.084 0.000 1.353 35 M HN 0.046 nan 8.290 nan 0.000 0.500 36 E N -0.468 119.860 120.200 0.213 0.000 2.478 36 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 36 E C 0.471 177.246 176.600 0.292 0.000 1.045 36 E CA 0.262 56.795 56.400 0.221 0.000 0.868 36 E CB 0.008 29.837 29.700 0.215 0.000 0.885 36 E HN 0.272 nan 8.360 nan 0.000 0.505 37 F N 0.540 120.621 119.950 0.218 0.000 2.695 37 F HA -0.001 4.526 4.527 -0.000 0.000 0.301 37 F C 1.349 177.222 175.800 0.122 0.000 1.182 37 F CA -0.146 57.959 58.000 0.176 0.000 1.412 37 F CB -0.480 38.560 39.000 0.067 0.000 1.056 37 F HN 0.070 nan 8.300 nan 0.000 0.522 38 C N -2.323 117.209 119.300 0.387 0.000 3.657 38 C HA 0.430 4.890 4.460 -0.000 0.000 0.291 38 C C 1.629 176.793 174.990 0.290 0.000 1.572 38 C CA -0.349 58.863 59.018 0.324 0.000 1.818 38 C CB -0.668 27.192 27.740 0.199 0.000 2.903 38 C HN 0.236 nan 8.230 nan 0.000 0.632 39 K N 2.314 122.879 120.400 0.275 0.000 2.267 39 K HA 0.541 4.861 4.320 -0.000 0.000 0.213 39 K C 2.170 178.875 176.600 0.174 0.000 1.060 39 K CA 1.654 58.049 56.287 0.179 0.000 0.935 39 K CB -0.738 31.828 32.500 0.109 0.000 1.096 39 K HN 0.211 nan 8.250 nan 0.000 0.468 40 A N 0.319 123.248 122.820 0.181 0.000 1.969 40 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 40 A C 2.164 179.824 177.584 0.126 0.000 1.169 40 A CA 1.395 53.446 52.037 0.024 0.000 0.635 40 A CB -0.848 18.010 19.000 -0.236 0.000 0.810 40 A HN 0.440 nan 8.150 nan 0.000 0.445 41 F N 1.650 121.879 119.950 0.466 0.000 2.031 41 F HA -0.171 4.356 4.527 -0.000 0.000 0.295 41 F C 1.736 177.674 175.800 0.230 0.000 1.133 41 F CA 2.116 60.425 58.000 0.514 0.000 1.188 41 F CB -0.321 39.075 39.000 0.660 0.000 0.974 41 F HN 0.204 nan 8.300 nan 0.000 0.473 42 N N 0.817 119.640 118.700 0.205 0.000 2.609 42 N HA -0.040 4.700 4.740 -0.000 0.000 0.190 42 N C 1.631 177.124 175.510 -0.029 0.000 1.157 42 N CA 0.846 53.902 53.050 0.010 0.000 0.918 42 N CB -0.474 38.112 38.487 0.165 0.000 0.978 42 N HN 0.448 nan 8.380 nan 0.000 0.448 43 A N -0.019 122.792 122.820 -0.016 0.000 2.119 43 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 43 A C 1.997 179.527 177.584 -0.090 0.000 1.153 43 A CA 1.308 53.318 52.037 -0.045 0.000 0.692 43 A CB 0.113 19.082 19.000 -0.051 0.000 0.799 43 A HN 0.053 nan 8.150 nan 0.000 0.458 44 K N -2.748 117.567 120.400 -0.142 0.000 2.585 44 K HA 0.189 4.509 4.320 -0.000 0.000 0.210 44 K C 1.210 177.685 176.600 -0.208 0.000 1.294 44 K CA 0.830 57.026 56.287 -0.151 0.000 1.025 44 K CB 0.068 32.480 32.500 -0.147 0.000 1.076 44 K HN 0.211 nan 8.250 nan 0.000 0.613 45 T N 0.295 114.658 114.554 -0.319 0.000 2.866 45 T HA -0.020 4.330 4.350 -0.000 0.000 0.250 45 T C 0.670 175.255 174.700 -0.191 0.000 1.033 45 T CA 1.378 63.234 62.100 -0.408 0.000 1.145 45 T CB -0.064 68.277 68.868 -0.878 0.000 0.866 45 T HN 0.105 nan 8.240 nan 0.000 0.434 46 D N 0.974 121.298 120.400 -0.127 0.000 2.269 46 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 46 D C 2.187 178.456 176.300 -0.051 0.000 0.963 46 D CA 0.460 54.426 54.000 -0.055 0.000 0.864 46 D CB -0.347 40.441 40.800 -0.021 0.000 0.936 46 D HN 0.202 nan 8.370 nan 0.000 0.505 47 S N -0.288 115.371 115.700 -0.068 0.000 2.359 47 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 47 S C 1.811 176.383 174.600 -0.046 0.000 1.035 47 S CA 1.407 59.574 58.200 -0.055 0.000 1.018 47 S CB -0.115 63.047 63.200 -0.065 0.000 0.876 47 S HN 0.404 nan 8.310 nan 0.000 0.448 48 I N -2.364 118.172 120.570 -0.055 0.000 3.025 48 I HA 0.456 4.626 4.170 -0.000 0.000 0.236 48 I C 0.608 176.707 176.117 -0.030 0.000 1.063 48 I CA 0.040 61.316 61.300 -0.040 0.000 1.476 48 I CB -0.180 37.795 38.000 -0.042 0.000 1.331 48 I HN 0.189 nan 8.210 nan 0.000 0.457 49 E N 1.017 121.197 120.200 -0.034 0.000 2.403 49 E HA 0.380 4.730 4.350 -0.000 0.000 0.280 49 E C -1.884 174.711 176.600 -0.009 0.000 1.101 49 E CA -0.613 55.778 56.400 -0.015 0.000 0.856 49 E CB 2.413 32.110 29.700 -0.006 0.000 1.303 49 E HN 0.141 nan 8.360 nan 0.000 0.441 50 K N -0.022 120.385 120.400 0.012 0.000 2.345 50 K HA 0.750 5.070 4.320 -0.000 0.000 0.255 50 K C 0.165 176.792 176.600 0.044 0.000 0.934 50 K CA 0.275 56.586 56.287 0.039 0.000 0.801 50 K CB 1.870 34.403 32.500 0.055 0.000 1.137 50 K HN 0.651 nan 8.250 nan 0.000 0.424 51 G N 1.403 110.239 108.800 0.060 0.000 4.373 51 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.195 51 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.195 51 G C -1.103 173.829 174.900 0.052 0.000 1.377 51 G CA -0.741 44.388 45.100 0.048 0.000 0.858 51 G HN 0.288 nan 8.290 nan 0.000 0.307 52 L N 3.839 125.093 121.223 0.052 0.000 2.410 52 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 52 L C -2.072 174.843 176.870 0.075 0.000 1.144 52 L CA -1.220 53.652 54.840 0.052 0.000 0.863 52 L CB 0.194 42.278 42.059 0.042 0.000 1.140 52 L HN 0.026 nan 8.230 nan 0.000 0.463 53 P HA 0.084 nan 4.420 nan 0.000 0.262 53 P C -0.554 176.807 177.300 0.102 0.000 1.182 53 P CA 0.542 63.686 63.100 0.073 0.000 0.761 53 P CB 0.303 32.028 31.700 0.043 0.000 0.795 54 I N 5.474 126.133 120.570 0.149 0.000 2.542 54 I HA 0.255 4.425 4.170 -0.000 0.000 0.278 54 I C -2.204 174.035 176.117 0.202 0.000 1.069 54 I CA -2.221 59.198 61.300 0.198 0.000 1.100 54 I CB 2.308 40.485 38.000 0.296 0.000 1.204 54 I HN 0.182 nan 8.210 nan 0.000 0.470 55 P HA 0.497 nan 4.420 nan 0.000 0.280 55 P C -0.948 176.472 177.300 0.200 0.000 1.272 55 P CA -0.493 62.691 63.100 0.140 0.000 0.819 55 P CB 2.798 34.548 31.700 0.084 0.000 1.122 56 V N -0.139 119.911 119.914 0.226 0.000 3.236 56 V HA 0.181 4.301 4.120 -0.000 0.000 0.287 56 V C -0.479 175.770 176.094 0.257 0.000 1.491 56 V CA -0.880 61.581 62.300 0.268 0.000 1.037 56 V CB 1.799 33.890 31.823 0.447 0.000 1.160 56 V HN 0.338 nan 8.190 nan 0.000 0.453 57 V N 4.670 124.710 119.914 0.210 0.000 3.524 57 V HA 0.193 4.313 4.120 -0.000 0.000 0.303 57 V C 0.439 176.746 176.094 0.355 0.000 1.130 57 V CA 0.171 62.600 62.300 0.215 0.000 1.225 57 V CB 0.485 32.389 31.823 0.135 0.000 1.056 57 V HN 0.653 nan 8.190 nan 0.000 0.495 58 I N 0.966 121.768 120.570 0.387 0.000 2.908 58 I HA 0.104 4.274 4.170 -0.000 0.000 0.319 58 I C 0.382 176.680 176.117 0.301 0.000 1.471 58 I CA -0.080 61.440 61.300 0.367 0.000 0.809 58 I CB 0.330 38.448 38.000 0.197 0.000 2.186 58 I HN 0.627 nan 8.210 nan 0.000 0.607 59 T N 2.653 117.390 114.554 0.304 0.000 3.058 59 T HA 0.169 4.519 4.350 -0.000 0.000 0.249 59 T C 0.583 175.415 174.700 0.220 0.000 0.949 59 T CA 0.267 62.491 62.100 0.206 0.000 1.204 59 T CB -0.072 68.938 68.868 0.235 0.000 0.963 59 T HN 0.094 nan 8.240 nan 0.000 0.634 60 V N 4.080 124.049 119.914 0.092 0.000 2.435 60 V HA 0.421 4.541 4.120 -0.000 0.000 0.290 60 V C -0.204 175.904 176.094 0.024 0.000 1.030 60 V CA -0.781 61.617 62.300 0.163 0.000 0.881 60 V CB 0.933 32.820 31.823 0.106 0.000 0.983 60 V HN 0.742 nan 8.190 nan 0.000 0.445 61 Y N 2.752 123.081 120.300 0.048 0.000 2.661 61 Y HA 0.629 5.179 4.550 -0.000 0.000 0.129 61 Y C 1.617 177.531 175.900 0.023 0.000 0.900 61 Y CA -0.033 58.084 58.100 0.028 0.000 1.715 61 Y CB 0.240 38.718 38.460 0.029 0.000 1.115 61 Y HN 0.489 nan 8.280 nan 0.000 0.353 62 A N -0.857 122.108 122.820 0.242 0.000 2.635 62 A HA 0.276 4.596 4.320 -0.000 0.000 0.279 62 A C -0.682 176.956 177.584 0.091 0.000 1.122 62 A CA -0.154 51.956 52.037 0.123 0.000 0.965 62 A CB -0.233 18.819 19.000 0.087 0.000 1.221 62 A HN 0.408 nan 8.150 nan 0.000 0.566 63 D N 0.942 121.400 120.400 0.097 0.000 3.085 63 D HA 0.335 4.975 4.640 -0.000 0.000 0.243 63 D C 1.053 177.384 176.300 0.051 0.000 1.232 63 D CA 0.224 54.241 54.000 0.029 0.000 0.913 63 D CB 0.083 40.844 40.800 -0.064 0.000 1.108 63 D HN 0.392 nan 8.370 nan 0.000 0.468 64 R N -0.781 119.758 120.500 0.065 0.000 4.022 64 R HA -0.285 4.054 4.340 -0.000 0.000 0.233 64 R C 0.718 177.087 176.300 0.116 0.000 0.305 64 R CA 2.037 58.180 56.100 0.071 0.000 0.879 64 R CB -1.701 28.628 30.300 0.049 0.000 0.973 64 R HN 0.192 nan 8.270 nan 0.000 0.570 65 S N -0.328 115.450 115.700 0.129 0.000 2.074 65 S HA 0.560 5.030 4.470 -0.000 0.000 0.169 65 S C 0.385 175.203 174.600 0.364 0.000 1.394 65 S CA 0.725 59.062 58.200 0.228 0.000 1.971 65 S CB -0.312 62.967 63.200 0.132 0.000 0.449 65 S HN 0.767 nan 8.310 nan 0.000 0.364 66 F N -0.702 119.282 119.950 0.058 0.000 2.719 66 F HA 0.583 5.110 4.527 -0.000 0.000 0.309 66 F C -1.144 174.744 175.800 0.146 0.000 1.138 66 F CA -1.073 56.981 58.000 0.090 0.000 0.943 66 F CB 1.250 40.270 39.000 0.033 0.000 1.304 66 F HN 0.397 nan 8.300 nan 0.000 0.445 67 T N 0.860 115.512 114.554 0.162 0.000 2.786 67 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 67 T C -1.200 173.631 174.700 0.219 0.000 0.992 67 T CA -0.490 61.637 62.100 0.045 0.000 0.954 67 T CB 0.929 69.827 68.868 0.051 0.000 0.934 67 T HN 0.950 nan 8.240 nan 0.000 0.440 68 F N 1.384 121.287 119.950 -0.078 0.000 2.430 68 F HA 0.675 5.202 4.527 -0.000 0.000 0.362 68 F C -0.839 174.987 175.800 0.043 0.000 1.103 68 F CA -2.086 55.942 58.000 0.046 0.000 1.045 68 F CB 0.207 39.264 39.000 0.096 0.000 1.276 68 F HN 0.317 nan 8.300 nan 0.000 0.444 69 V N 2.954 122.897 119.914 0.049 0.000 2.439 69 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 69 V C 0.798 176.920 176.094 0.047 0.000 1.040 69 V CA 0.037 62.326 62.300 -0.019 0.000 1.002 69 V CB 0.713 32.536 31.823 0.001 0.000 1.000 69 V HN 0.951 nan 8.190 nan 0.000 0.477 70 T N 4.961 119.524 114.554 0.014 0.000 2.899 70 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 70 T C 0.520 175.244 174.700 0.039 0.000 1.004 70 T CA -0.205 61.939 62.100 0.073 0.000 1.043 70 T CB 0.786 69.687 68.868 0.056 0.000 1.013 70 T HN 0.959 nan 8.240 nan 0.000 0.518 71 K N 1.088 121.521 120.400 0.055 0.000 2.997 71 K HA 0.160 4.480 4.320 -0.000 0.000 0.259 71 K C -0.059 176.562 176.600 0.036 0.000 2.334 71 K CA -0.058 56.248 56.287 0.032 0.000 1.377 71 K CB -0.450 32.064 32.500 0.023 0.000 2.602 71 K HN 0.660 nan 8.250 nan 0.000 0.425 72 T N 1.608 116.189 114.554 0.044 0.000 2.908 72 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 72 T C -2.898 171.834 174.700 0.054 0.000 1.034 72 T CA -1.595 60.529 62.100 0.039 0.000 1.010 72 T CB 2.541 71.425 68.868 0.026 0.000 1.068 72 T HN 0.157 nan 8.240 nan 0.000 0.481 73 P HA 0.513 nan 4.420 nan 0.000 0.289 73 P C -2.915 174.407 177.300 0.037 0.000 1.293 73 P CA -2.380 60.751 63.100 0.052 0.000 0.897 73 P CB 0.500 32.230 31.700 0.050 0.000 1.166 74 P HA 0.013 nan 4.420 nan 0.000 0.262 74 P C 0.498 177.811 177.300 0.021 0.000 1.199 74 P CA 0.240 63.355 63.100 0.025 0.000 0.763 74 P CB 0.283 31.997 31.700 0.024 0.000 0.790 75 A N 3.895 126.725 122.820 0.017 0.000 2.119 75 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 75 A C 1.857 179.448 177.584 0.012 0.000 1.152 75 A CA 1.156 53.201 52.037 0.014 0.000 0.708 75 A CB -0.523 18.484 19.000 0.012 0.000 0.805 75 A HN 0.541 nan 8.150 nan 0.000 0.460 76 A N -0.105 122.722 122.820 0.011 0.000 2.379 76 A HA 0.379 4.699 4.320 -0.000 0.000 0.236 76 A C 1.484 179.074 177.584 0.010 0.000 1.272 76 A CA 0.738 52.781 52.037 0.009 0.000 0.886 76 A CB -0.599 18.406 19.000 0.008 0.000 0.962 76 A HN 1.022 nan 8.150 nan 0.000 0.504 77 V N -3.444 116.478 119.914 0.012 0.000 3.647 77 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 77 V C 0.907 177.009 176.094 0.013 0.000 1.314 77 V CA 0.518 62.826 62.300 0.013 0.000 1.125 77 V CB -0.605 31.228 31.823 0.017 0.000 0.907 77 V HN 0.324 nan 8.190 nan 0.000 0.434 78 L N 0.748 121.979 121.223 0.012 0.000 2.779 78 L HA 0.398 4.738 4.340 -0.000 0.000 0.239 78 L C 0.767 177.643 176.870 0.009 0.000 1.245 78 L CA 0.449 55.296 54.840 0.011 0.000 1.064 78 L CB -0.104 41.961 42.059 0.011 0.000 1.350 78 L HN 0.348 nan 8.230 nan 0.000 0.455 79 L N -1.559 119.669 121.223 0.008 0.000 3.333 79 L HA 0.203 4.543 4.340 -0.000 0.000 0.299 79 L C 1.240 178.114 176.870 0.006 0.000 1.256 79 L CA 0.086 54.930 54.840 0.007 0.000 1.037 79 L CB 0.243 42.306 42.059 0.006 0.000 1.423 79 L HN 0.097 nan 8.230 nan 0.000 0.605 80 K N 0.131 120.535 120.400 0.008 0.000 2.511 80 K HA 0.176 4.496 4.320 -0.000 0.000 0.206 80 K C 1.298 177.902 176.600 0.008 0.000 1.333 80 K CA 0.148 56.439 56.287 0.007 0.000 0.957 80 K CB 0.810 33.315 32.500 0.008 0.000 1.172 80 K HN 0.165 nan 8.250 nan 0.000 0.547 81 K N -0.313 120.092 120.400 0.009 0.000 2.424 81 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 81 K C 1.123 177.728 176.600 0.008 0.000 1.190 81 K CA 0.408 56.700 56.287 0.009 0.000 0.935 81 K CB 0.854 33.361 32.500 0.011 0.000 1.087 81 K HN -0.034 nan 8.250 nan 0.000 0.524 82 A N 0.499 123.324 122.820 0.008 0.000 2.643 82 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 82 A C 0.696 178.283 177.584 0.006 0.000 1.065 82 A CA 0.106 52.147 52.037 0.007 0.000 0.986 82 A CB 0.383 19.387 19.000 0.007 0.000 1.212 82 A HN 0.326 nan 8.150 nan 0.000 0.516 83 A N -2.175 120.649 122.820 0.006 0.000 1.480 83 A HA 0.606 4.926 4.320 -0.000 0.000 0.207 83 A C 1.056 178.642 177.584 0.004 0.000 1.923 83 A CA 1.157 53.197 52.037 0.005 0.000 1.531 83 A CB -0.339 18.664 19.000 0.005 0.000 1.476 83 A HN 1.862 nan 8.150 nan 0.000 0.317 84 G N -0.232 108.571 108.800 0.005 0.000 2.600 84 G HA2 0.503 4.463 3.960 -0.000 0.000 0.072 84 G HA3 0.503 4.463 3.960 -0.000 0.000 0.072 84 G C -0.756 174.146 174.900 0.004 0.000 1.051 84 G CA 0.095 45.197 45.100 0.004 0.000 1.230 84 G HN 1.058 nan 8.290 nan 0.000 0.547 85 I N 0.730 121.303 120.570 0.003 0.000 3.017 85 I HA 0.170 4.340 4.170 -0.000 0.000 0.310 85 I C 1.219 177.338 176.117 0.004 0.000 1.220 85 I CA 0.048 61.350 61.300 0.003 0.000 1.450 85 I CB 0.076 38.078 38.000 0.003 0.000 1.317 85 I HN 0.487 nan 8.210 nan 0.000 0.570 86 K N 3.025 123.426 120.400 0.003 0.000 2.366 86 K HA 0.004 4.324 4.320 -0.000 0.000 0.198 86 K C 1.215 177.817 176.600 0.003 0.000 1.044 86 K CA 0.990 57.279 56.287 0.003 0.000 0.973 86 K CB -0.574 31.927 32.500 0.003 0.000 0.767 86 K HN 0.872 nan 8.250 nan 0.000 0.475 87 S N -0.940 114.762 115.700 0.002 0.000 2.907 87 S HA 0.644 5.114 4.470 -0.000 0.000 0.166 87 S C 1.177 175.779 174.600 0.002 0.000 0.956 87 S CA 0.010 58.211 58.200 0.001 0.000 1.531 87 S CB -0.251 62.950 63.200 0.001 0.000 0.573 87 S HN 0.303 nan 8.310 nan 0.000 0.488 88 G N -0.156 108.646 108.800 0.002 0.000 2.825 88 G HA2 0.344 4.304 3.960 -0.000 0.000 0.100 88 G HA3 0.344 4.304 3.960 -0.000 0.000 0.100 88 G C 0.698 175.599 174.900 0.002 0.000 1.195 88 G CA 0.338 45.440 45.100 0.002 0.000 1.317 88 G HN 0.468 nan 8.290 nan 0.000 0.632 89 S N 0.080 115.781 115.700 0.002 0.000 2.380 89 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 89 S C 2.202 176.802 174.600 0.001 0.000 1.036 89 S CA 2.854 61.055 58.200 0.001 0.000 1.050 89 S CB -1.068 62.133 63.200 0.001 0.000 1.016 89 S HN 2.298 nan 8.310 nan 0.000 0.419 90 G N 1.589 110.390 108.800 0.001 0.000 4.766 90 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.314 90 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.314 90 G C -0.137 174.763 174.900 0.000 0.000 1.427 90 G CA 0.466 45.566 45.100 0.000 0.000 1.024 90 G HN 0.414 nan 8.290 nan 0.000 0.754 91 K N 2.554 122.954 120.400 0.000 0.000 2.432 91 K HA 0.420 4.740 4.320 -0.000 0.000 0.226 91 K C -1.831 174.769 176.600 0.001 0.000 1.057 91 K CA -1.452 54.835 56.287 0.000 0.000 1.034 91 K CB 1.800 34.300 32.500 0.000 0.000 1.561 91 K HN 0.235 nan 8.250 nan 0.000 0.492 92 P HA -0.141 nan 4.420 nan 0.000 0.212 92 P C -0.030 177.271 177.300 0.001 0.000 1.027 92 P CA 0.974 64.075 63.100 0.001 0.000 0.913 92 P CB 0.222 31.922 31.700 0.001 0.000 0.573 93 N N -0.326 118.374 118.700 0.001 0.000 3.209 93 N HA 0.072 4.812 4.740 -0.000 0.000 0.309 93 N C 0.494 176.005 175.510 0.001 0.000 1.384 93 N CA 0.054 53.104 53.050 0.001 0.000 1.173 93 N CB -0.136 38.351 38.487 0.001 0.000 1.460 93 N HN 0.100 nan 8.380 nan 0.000 0.534 94 K N -0.471 119.930 120.400 0.001 0.000 2.360 94 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 94 K C -0.217 176.383 176.600 0.001 0.000 1.049 94 K CA 0.206 56.493 56.287 0.001 0.000 1.049 94 K CB 0.851 33.352 32.500 0.000 0.000 0.881 94 K HN 0.334 nan 8.250 nan 0.000 0.542 95 D N -0.297 120.104 120.400 0.001 0.000 2.717 95 D HA 0.143 4.783 4.640 -0.000 0.000 0.223 95 D C -1.244 175.057 176.300 0.001 0.000 1.240 95 D CA -0.518 53.482 54.000 0.001 0.000 0.801 95 D CB 1.120 41.920 40.800 0.001 0.000 1.556 95 D HN -0.376 nan 8.370 nan 0.000 0.462 96 K N 2.328 122.729 120.400 0.001 0.000 2.686 96 K HA 0.172 4.492 4.320 -0.000 0.000 0.244 96 K C 1.035 177.636 176.600 0.001 0.000 1.262 96 K CA 0.048 56.336 56.287 0.001 0.000 1.199 96 K CB -0.546 31.955 32.500 0.001 0.000 1.428 96 K HN 0.339 nan 8.250 nan 0.000 0.247 97 V N -0.334 119.581 119.914 0.001 0.000 2.233 97 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 97 V C 1.401 177.496 176.094 0.002 0.000 1.063 97 V CA 2.178 64.479 62.300 0.001 0.000 1.032 97 V CB -0.649 31.174 31.823 0.001 0.000 0.645 97 V HN 0.698 nan 8.190 nan 0.000 0.446 98 G N -0.789 108.012 108.800 0.002 0.000 2.788 98 G HA2 0.735 4.695 3.960 -0.000 0.000 0.293 98 G HA3 0.735 4.695 3.960 -0.000 0.000 0.293 98 G C -1.090 173.811 174.900 0.002 0.000 1.305 98 G CA -0.575 44.526 45.100 0.002 0.000 1.005 98 G HN 0.539 nan 8.290 nan 0.000 0.496 99 K N -0.525 119.876 120.400 0.002 0.000 2.584 99 K HA 0.390 4.710 4.320 -0.000 0.000 0.260 99 K C -1.380 175.221 176.600 0.002 0.000 0.949 99 K CA -0.789 55.499 56.287 0.002 0.000 0.888 99 K CB 1.191 33.692 32.500 0.002 0.000 1.330 99 K HN 0.335 nan 8.250 nan 0.000 0.432 100 I N 0.747 121.318 120.570 0.003 0.000 4.030 100 I HA 0.520 4.690 4.170 -0.000 0.000 0.248 100 I C 0.536 176.654 176.117 0.002 0.000 1.284 100 I CA -0.933 60.368 61.300 0.003 0.000 1.223 100 I CB 0.975 38.976 38.000 0.003 0.000 1.446 100 I HN 1.015 nan 8.210 nan 0.000 0.519 101 S N -0.128 115.574 115.700 0.002 0.000 2.727 101 S HA 0.443 4.913 4.470 -0.000 0.000 0.278 101 S C 0.470 175.071 174.600 0.002 0.000 1.186 101 S CA -0.737 57.464 58.200 0.002 0.000 0.836 101 S CB 2.557 65.758 63.200 0.002 0.000 1.186 101 S HN 0.617 nan 8.310 nan 0.000 0.499 102 R N 0.245 120.746 120.500 0.002 0.000 2.062 102 R HA 0.043 4.383 4.340 -0.000 0.000 0.229 102 R C 2.214 178.515 176.300 0.002 0.000 1.128 102 R CA 1.599 57.700 56.100 0.002 0.000 0.960 102 R CB -1.178 29.123 30.300 0.002 0.000 0.855 102 R HN 0.787 nan 8.270 nan 0.000 0.432 103 A N 1.563 124.384 122.820 0.002 0.000 1.873 103 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 103 A C 0.922 178.508 177.584 0.002 0.000 1.193 103 A CA 1.168 53.206 52.037 0.002 0.000 0.629 103 A CB -0.460 18.541 19.000 0.002 0.000 0.826 103 A HN 0.536 nan 8.150 nan 0.000 0.447 104 Q N -1.346 118.456 119.800 0.002 0.000 2.304 104 Q HA 0.536 4.876 4.340 -0.000 0.000 0.260 104 Q C -0.267 175.734 176.000 0.003 0.000 0.965 104 Q CA 0.137 55.942 55.803 0.003 0.000 0.898 104 Q CB 0.964 29.704 28.738 0.003 0.000 1.196 104 Q HN 0.490 nan 8.270 nan 0.000 0.402 105 L N 0.961 122.186 121.223 0.003 0.000 3.016 105 L HA -0.297 4.043 4.340 -0.000 0.000 0.451 105 L C 1.632 178.504 176.870 0.003 0.000 0.759 105 L CA 0.652 55.495 54.840 0.004 0.000 2.420 105 L CB -0.928 41.133 42.059 0.004 0.000 1.202 105 L HN 0.707 nan 8.230 nan 0.000 0.573 106 Q N 1.055 120.856 119.800 0.003 0.000 1.994 106 Q HA -0.212 4.128 4.340 -0.000 0.000 0.198 106 Q C 1.634 177.635 176.000 0.002 0.000 0.976 106 Q CA 2.247 58.051 55.803 0.002 0.000 0.828 106 Q CB 0.113 28.852 28.738 0.002 0.000 0.894 106 Q HN 0.631 nan 8.270 nan 0.000 0.432 107 E N 0.694 120.895 120.200 0.002 0.000 2.150 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 107 E C 1.966 178.568 176.600 0.003 0.000 0.985 107 E CA 1.167 57.569 56.400 0.002 0.000 0.814 107 E CB -0.154 29.547 29.700 0.002 0.000 0.752 107 E HN 0.401 nan 8.360 nan 0.000 0.466 108 I N 0.933 121.505 120.570 0.004 0.000 2.151 108 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 108 I C 2.282 178.403 176.117 0.006 0.000 1.080 108 I CA 1.415 62.718 61.300 0.005 0.000 1.339 108 I CB -0.208 37.795 38.000 0.006 0.000 1.039 108 I HN 0.176 nan 8.210 nan 0.000 0.409 109 A N -0.621 122.202 122.820 0.005 0.000 2.030 109 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 109 A C 2.248 179.834 177.584 0.003 0.000 1.164 109 A CA 0.775 52.815 52.037 0.004 0.000 0.697 109 A CB -0.460 18.542 19.000 0.004 0.000 0.827 109 A HN 0.516 nan 8.150 nan 0.000 0.457 110 Q N 0.703 120.504 119.800 0.003 0.000 2.226 110 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 110 Q C 1.907 177.908 176.000 0.002 0.000 0.975 110 Q CA 2.285 58.089 55.803 0.002 0.000 0.866 110 Q CB -0.446 28.292 28.738 0.001 0.000 0.915 110 Q HN 0.723 nan 8.270 nan 0.000 0.440 111 T N -0.947 113.608 114.554 0.002 0.000 2.777 111 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 111 T C 0.943 175.644 174.700 0.002 0.000 1.040 111 T CA 1.109 63.210 62.100 0.002 0.000 1.141 111 T CB -0.272 68.598 68.868 0.003 0.000 0.868 111 T HN 0.267 nan 8.240 nan 0.000 0.444 112 K N 2.295 122.698 120.400 0.004 0.000 3.245 112 K HA 0.468 4.788 4.320 -0.000 0.000 0.285 112 K C 1.531 178.132 176.600 0.002 0.000 1.156 112 K CA 0.115 56.404 56.287 0.004 0.000 1.162 112 K CB -0.297 32.207 32.500 0.006 0.000 1.365 112 K HN 0.422 nan 8.250 nan 0.000 0.316 113 A N 0.992 123.813 122.820 0.001 0.000 2.178 113 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 113 A C 1.777 179.360 177.584 -0.001 0.000 1.157 113 A CA 1.598 53.635 52.037 -0.001 0.000 0.689 113 A CB -0.088 18.910 19.000 -0.002 0.000 0.787 113 A HN 0.511 nan 8.150 nan 0.000 0.465 114 A N -1.032 121.787 122.820 -0.000 0.000 2.631 114 A HA 0.458 4.778 4.320 -0.000 0.000 0.294 114 A C -0.105 177.479 177.584 0.000 0.000 1.156 114 A CA 0.207 52.244 52.037 -0.001 0.000 0.963 114 A CB 0.253 19.251 19.000 -0.002 0.000 1.202 114 A HN 0.246 nan 8.150 nan 0.000 0.523 115 D N 0.161 120.562 120.400 0.001 0.000 2.333 115 D HA 0.462 5.102 4.640 -0.000 0.000 0.225 115 D C -1.305 174.997 176.300 0.002 0.000 1.345 115 D CA 0.105 54.106 54.000 0.002 0.000 0.971 115 D CB 0.615 41.418 40.800 0.004 0.000 1.451 115 D HN 0.004 nan 8.370 nan 0.000 0.561 116 M N 1.382 120.982 119.600 0.001 0.000 2.751 116 M HA 0.068 4.548 4.480 -0.000 0.000 0.276 116 M C -0.779 175.522 176.300 0.000 0.000 1.002 116 M CA -0.395 54.906 55.300 0.001 0.000 0.828 116 M CB 1.533 34.134 32.600 0.002 0.000 1.752 116 M HN 0.331 nan 8.290 nan 0.000 0.556 117 T N -0.444 114.110 114.554 0.001 0.000 3.477 117 T HA 0.710 5.060 4.350 -0.000 0.000 0.347 117 T C 0.429 175.129 174.700 0.001 0.000 1.567 117 T CA -0.061 62.039 62.100 0.001 0.000 1.169 117 T CB -0.294 68.574 68.868 0.001 0.000 1.196 117 T HN 1.032 nan 8.240 nan 0.000 0.768 118 G N 0.309 109.109 108.800 0.001 0.000 2.312 118 G HA2 0.503 4.463 3.960 -0.000 0.000 0.279 118 G HA3 0.503 4.463 3.960 -0.000 0.000 0.279 118 G C 0.543 175.443 174.900 0.001 0.000 2.698 118 G CA -0.199 44.902 45.100 0.001 0.000 0.764 118 G HN 0.622 nan 8.290 nan 0.000 0.465 119 A N 1.386 124.206 122.820 0.001 0.000 2.076 119 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 119 A C 1.176 178.761 177.584 0.000 0.000 1.160 119 A CA 1.435 53.472 52.037 0.000 0.000 0.653 119 A CB -0.060 18.941 19.000 0.000 0.000 0.801 119 A HN 0.568 nan 8.150 nan 0.000 0.455 120 D N -0.248 120.152 120.400 0.001 0.000 2.383 120 D HA 0.219 4.859 4.640 -0.000 0.000 0.252 120 D C 0.991 177.292 176.300 0.001 0.000 1.166 120 D CA -0.054 53.947 54.000 0.001 0.000 0.879 120 D CB 0.425 41.226 40.800 0.001 0.000 1.164 120 D HN 0.349 nan 8.370 nan 0.000 0.462 121 I N 2.424 122.995 120.570 0.001 0.000 2.928 121 I HA -0.088 4.081 4.170 -0.000 0.000 0.266 121 I C 1.722 177.839 176.117 0.001 0.000 1.234 121 I CA 0.433 61.734 61.300 0.001 0.000 1.483 121 I CB 0.011 38.012 38.000 0.000 0.000 1.097 121 I HN 0.319 nan 8.210 nan 0.000 0.455 122 E N 1.341 121.542 120.200 0.001 0.000 2.460 122 E HA 0.127 4.477 4.350 -0.000 0.000 0.200 122 E C 1.809 178.410 176.600 0.001 0.000 1.011 122 E CA 0.682 57.083 56.400 0.001 0.000 0.912 122 E CB 0.269 29.969 29.700 0.001 0.000 0.953 122 E HN 0.344 nan 8.360 nan 0.000 0.494 123 A N 0.432 123.253 122.820 0.001 0.000 1.924 123 A HA 0.070 4.390 4.320 -0.000 0.000 0.211 123 A C 1.767 179.352 177.584 0.002 0.000 1.198 123 A CA 0.902 52.940 52.037 0.002 0.000 0.657 123 A CB -0.367 18.634 19.000 0.001 0.000 0.852 123 A HN 0.352 nan 8.150 nan 0.000 0.454 124 M N 0.145 119.746 119.600 0.002 0.000 2.748 124 M HA 0.121 4.601 4.480 -0.000 0.000 0.241 124 M C 1.040 177.342 176.300 0.002 0.000 1.080 124 M CA 1.170 56.471 55.300 0.002 0.000 1.068 124 M CB -1.910 30.691 32.600 0.002 0.000 1.536 124 M HN 0.071 nan 8.290 nan 0.000 0.540 125 T N 1.693 116.249 114.554 0.002 0.000 2.706 125 T HA 0.001 4.351 4.350 -0.000 0.000 0.255 125 T C 1.891 176.593 174.700 0.003 0.000 1.048 125 T CA 1.568 63.670 62.100 0.002 0.000 1.153 125 T CB -0.152 68.718 68.868 0.002 0.000 0.865 125 T HN 0.565 nan 8.240 nan 0.000 0.414 126 R N 2.393 122.894 120.500 0.002 0.000 2.303 126 R HA -0.032 4.308 4.340 -0.000 0.000 0.225 126 R C 2.305 178.607 176.300 0.003 0.000 1.114 126 R CA 1.386 57.487 56.100 0.003 0.000 1.007 126 R CB -1.216 29.086 30.300 0.002 0.000 0.861 126 R HN 0.544 nan 8.270 nan 0.000 0.471 127 S N 2.221 117.923 115.700 0.003 0.000 2.344 127 S HA -0.099 4.370 4.470 -0.000 0.000 0.217 127 S C 2.096 176.699 174.600 0.004 0.000 1.033 127 S CA 1.015 59.217 58.200 0.003 0.000 1.017 127 S CB -0.307 62.895 63.200 0.003 0.000 0.941 127 S HN 0.230 nan 8.310 nan 0.000 0.430 128 I N 2.400 122.972 120.570 0.004 0.000 2.756 128 I HA -0.035 4.135 4.170 -0.000 0.000 0.262 128 I C 2.487 178.607 176.117 0.004 0.000 1.225 128 I CA 0.891 62.194 61.300 0.005 0.000 1.472 128 I CB -1.692 36.311 38.000 0.005 0.000 1.094 128 I HN 0.472 nan 8.210 nan 0.000 0.454 129 E N 1.526 121.728 120.200 0.004 0.000 2.023 129 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 129 E C 2.365 178.967 176.600 0.004 0.000 1.003 129 E CA 1.511 57.913 56.400 0.003 0.000 0.809 129 E CB -0.372 29.330 29.700 0.003 0.000 0.755 129 E HN 0.553 nan 8.360 nan 0.000 0.449 130 G N 0.226 109.028 108.800 0.003 0.000 2.432 130 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 130 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 130 G C 1.590 176.492 174.900 0.004 0.000 1.135 130 G CA 1.268 46.370 45.100 0.003 0.000 0.767 130 G HN 0.192 nan 8.290 nan 0.000 0.550 131 T N 1.198 115.754 114.554 0.005 0.000 2.759 131 T HA -0.002 4.348 4.350 -0.000 0.000 0.269 131 T C 2.120 176.823 174.700 0.005 0.000 1.042 131 T CA 1.399 63.502 62.100 0.005 0.000 1.140 131 T CB -0.173 68.699 68.868 0.006 0.000 0.864 131 T HN 0.365 nan 8.240 nan 0.000 0.455 132 A N 0.283 123.105 122.820 0.005 0.000 2.684 132 A HA 0.463 4.783 4.320 -0.000 0.000 0.288 132 A C 1.568 179.154 177.584 0.004 0.000 1.337 132 A CA -0.277 51.763 52.037 0.005 0.000 0.946 132 A CB -0.115 18.888 19.000 0.005 0.000 1.093 132 A HN 0.333 nan 8.150 nan 0.000 0.543 133 R N -1.241 119.261 120.500 0.004 0.000 2.539 133 R HA 0.128 4.468 4.340 -0.000 0.000 0.342 133 R C 0.187 176.489 176.300 0.003 0.000 0.941 133 R CA 0.603 56.705 56.100 0.003 0.000 1.146 133 R CB 0.464 30.766 30.300 0.003 0.000 1.541 133 R HN 0.320 nan 8.270 nan 0.000 0.525 134 S N 1.263 116.965 115.700 0.003 0.000 2.671 134 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 134 S C 1.209 175.811 174.600 0.003 0.000 0.951 134 S CA 0.115 58.317 58.200 0.003 0.000 0.932 134 S CB 0.364 63.567 63.200 0.004 0.000 0.777 134 S HN 0.367 nan 8.310 nan 0.000 0.508 135 M N -1.681 117.921 119.600 0.003 0.000 2.289 135 M HA 0.432 4.912 4.480 -0.000 0.000 0.335 135 M C 0.859 177.160 176.300 0.002 0.000 0.961 135 M CA 0.608 55.910 55.300 0.003 0.000 1.018 135 M CB -0.295 32.307 32.600 0.003 0.000 1.678 135 M HN 0.214 nan 8.290 nan 0.000 0.589 136 G N 2.437 111.239 108.800 0.002 0.000 2.141 136 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.164 136 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.164 136 G C -0.426 174.475 174.900 0.002 0.000 1.009 136 G CA -0.368 44.733 45.100 0.002 0.000 0.677 136 G HN 0.429 nan 8.290 nan 0.000 0.508 137 L N 0.937 122.161 121.223 0.002 0.000 2.380 137 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 137 L C 0.733 177.604 176.870 0.002 0.000 1.138 137 L CA -0.806 54.036 54.840 0.002 0.000 0.832 137 L CB 1.491 43.551 42.059 0.003 0.000 1.124 137 L HN -0.048 nan 8.230 nan 0.000 0.454 138 V N 4.640 124.555 119.914 0.002 0.000 2.348 138 V HA 0.123 4.243 4.120 -0.000 0.000 0.270 138 V C 0.296 176.392 176.094 0.002 0.000 1.037 138 V CA -0.490 61.811 62.300 0.002 0.000 0.872 138 V CB 1.538 33.362 31.823 0.002 0.000 1.002 138 V HN 0.505 nan 8.190 nan 0.000 0.464 139 V N 5.223 125.138 119.914 0.002 0.000 2.572 139 V HA 0.279 4.399 4.120 -0.000 0.000 0.291 139 V C 0.344 176.439 176.094 0.002 0.000 1.039 139 V CA 0.129 62.430 62.300 0.002 0.000 1.055 139 V CB 1.411 33.235 31.823 0.002 0.000 0.969 139 V HN 0.989 nan 8.190 nan 0.000 0.482 140 E N 4.878 125.079 120.200 0.002 0.000 2.400 140 E HA 0.330 4.679 4.350 -0.000 0.000 0.232 140 E C -0.497 176.104 176.600 0.002 0.000 0.988 140 E CA -0.270 56.131 56.400 0.002 0.000 0.823 140 E CB 0.596 30.297 29.700 0.002 0.000 1.246 140 E HN 0.866 nan 8.360 nan 0.000 0.441 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.001 0.000 0.868 141 D CB 0.000 40.801 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683