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 3df2_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 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.018 19.000 0.029 0.000 0.831 2 K N -0.435 119.993 120.400 0.047 0.000 1.956 2 K HA 0.441 4.761 4.320 -0.000 0.000 0.245 2 K C -0.680 175.957 176.600 0.062 0.000 1.015 2 K CA -0.799 55.516 56.287 0.047 0.000 0.864 2 K CB 0.954 33.480 32.500 0.043 0.000 1.570 2 K HN 0.136 nan 8.250 nan 0.000 0.577 3 K N 2.426 122.864 120.400 0.063 0.000 2.307 3 K HA 0.056 4.376 4.320 -0.000 0.000 0.285 3 K C -0.495 176.167 176.600 0.104 0.000 1.073 3 K CA -0.056 56.273 56.287 0.070 0.000 0.996 3 K CB 0.201 32.739 32.500 0.064 0.000 0.994 3 K HN 0.357 nan 8.250 nan 0.000 0.452 4 V N 5.277 125.253 119.914 0.103 0.000 2.458 4 V HA -0.025 4.095 4.120 -0.000 0.000 0.287 4 V C -0.105 176.050 176.094 0.101 0.000 1.009 4 V CA 0.447 62.832 62.300 0.141 0.000 1.091 4 V CB 0.759 32.622 31.823 0.067 0.000 0.960 4 V HN 0.917 nan 8.190 nan 0.000 0.476 5 Q N 5.390 125.299 119.800 0.181 0.000 2.333 5 Q HA 0.729 5.069 4.340 -0.000 0.000 0.266 5 Q C -0.039 175.978 176.000 0.028 0.000 1.053 5 Q CA -0.541 55.337 55.803 0.124 0.000 0.890 5 Q CB 1.893 30.741 28.738 0.184 0.000 1.337 5 Q HN 0.913 nan 8.270 nan 0.000 0.474 6 A N 2.441 125.262 122.820 0.000 0.000 2.489 6 A HA 0.306 4.626 4.320 -0.000 0.000 0.289 6 A C -1.203 176.370 177.584 -0.017 0.000 1.216 6 A CA 0.250 52.243 52.037 -0.074 0.000 0.883 6 A CB -1.034 17.946 19.000 -0.034 0.000 1.110 6 A HN 0.540 nan 8.150 nan 0.000 0.523 7 Y N 0.018 120.278 120.300 -0.068 0.000 2.655 7 Y HA 0.686 5.236 4.550 -0.000 0.000 0.336 7 Y C -0.693 175.143 175.900 -0.107 0.000 1.154 7 Y CA -1.759 56.280 58.100 -0.101 0.000 1.055 7 Y CB 0.886 39.295 38.460 -0.085 0.000 1.295 7 Y HN 0.786 nan 8.280 nan 0.000 0.465 8 V N 0.186 120.209 119.914 0.182 0.000 2.680 8 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 8 V C -1.024 175.124 176.094 0.090 0.000 1.052 8 V CA -1.190 61.144 62.300 0.056 0.000 0.908 8 V CB 1.436 33.195 31.823 -0.106 0.000 1.001 8 V HN 1.027 nan 8.190 nan 0.000 0.431 9 K N 4.688 125.137 120.400 0.081 0.000 2.259 9 K HA 0.936 5.256 4.320 -0.000 0.000 0.252 9 K C -1.361 175.226 176.600 -0.022 0.000 0.936 9 K CA -0.853 55.459 56.287 0.042 0.000 0.810 9 K CB 2.133 34.698 32.500 0.110 0.000 1.143 9 K HN 0.938 nan 8.250 nan 0.000 0.427 10 L N -1.755 119.442 121.223 -0.044 0.000 2.724 10 L HA 0.294 4.634 4.340 -0.000 0.000 0.258 10 L C -1.599 175.243 176.870 -0.047 0.000 0.967 10 L CA -0.927 53.880 54.840 -0.054 0.000 0.891 10 L CB 1.643 43.646 42.059 -0.093 0.000 1.456 10 L HN 0.794 nan 8.230 nan 0.000 0.416 11 Q N 1.459 121.240 119.800 -0.032 0.000 2.400 11 Q HA 0.744 5.084 4.340 -0.000 0.000 0.255 11 Q C -0.647 175.335 176.000 -0.029 0.000 1.008 11 Q CA -0.840 54.955 55.803 -0.012 0.000 0.841 11 Q CB 1.993 30.739 28.738 0.014 0.000 1.220 11 Q HN 0.780 nan 8.270 nan 0.000 0.474 12 V N -0.276 119.599 119.914 -0.065 0.000 2.769 12 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 12 V C 0.460 176.596 176.094 0.071 0.000 1.058 12 V CA -0.805 61.455 62.300 -0.066 0.000 0.952 12 V CB 1.138 32.818 31.823 -0.238 0.000 1.019 12 V HN 0.922 nan 8.190 nan 0.000 0.445 13 A N 2.428 125.299 122.820 0.084 0.000 2.521 13 A HA 0.559 4.879 4.320 -0.000 0.000 0.237 13 A C 1.614 179.338 177.584 0.235 0.000 1.087 13 A CA 0.628 52.738 52.037 0.122 0.000 0.777 13 A CB -0.401 18.645 19.000 0.076 0.000 1.035 13 A HN 2.045 nan 8.150 nan 0.000 0.510 14 A N 1.276 124.184 122.820 0.147 0.000 1.830 14 A HA 0.265 4.585 4.320 -0.000 0.000 0.214 14 A C 1.631 179.240 177.584 0.043 0.000 1.218 14 A CA 1.669 53.759 52.037 0.088 0.000 0.628 14 A CB -1.235 17.778 19.000 0.021 0.000 0.860 14 A HN 1.897 nan 8.150 nan 0.000 0.454 15 G N -0.648 108.159 108.800 0.013 0.000 3.727 15 G HA2 0.514 4.474 3.960 -0.000 0.000 0.301 15 G HA3 0.514 4.474 3.960 -0.000 0.000 0.301 15 G C -0.487 174.430 174.900 0.028 0.000 1.128 15 G CA 0.068 45.164 45.100 -0.007 0.000 1.545 15 G HN 0.546 nan 8.290 nan 0.000 0.555 16 M N 1.297 120.939 119.600 0.071 0.000 2.439 16 M HA 0.522 5.002 4.480 -0.000 0.000 0.281 16 M C -1.813 174.524 176.300 0.063 0.000 1.011 16 M CA -0.254 55.078 55.300 0.053 0.000 0.869 16 M CB 1.259 33.882 32.600 0.037 0.000 1.922 16 M HN 0.748 nan 8.290 nan 0.000 0.530 17 A N 3.159 125.996 122.820 0.029 0.000 2.511 17 A HA 0.774 5.094 4.320 -0.000 0.000 0.293 17 A C -0.078 177.506 177.584 -0.001 0.000 1.098 17 A CA 0.353 52.390 52.037 0.000 0.000 0.643 17 A CB 1.298 20.274 19.000 -0.041 0.000 1.302 17 A HN 1.530 nan 8.150 nan 0.000 0.446 18 N N -2.103 116.596 118.700 -0.001 0.000 2.949 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 18 N C -2.258 173.254 175.510 0.003 0.000 1.101 18 N CA 1.275 54.330 53.050 0.008 0.000 1.016 18 N CB -1.489 37.005 38.487 0.012 0.000 0.978 18 N HN 0.700 nan 8.380 nan 0.000 0.558 19 P HA 0.105 nan 4.420 nan 0.000 0.268 19 P C 0.638 177.933 177.300 -0.009 0.000 1.205 19 P CA 0.289 63.387 63.100 -0.004 0.000 0.771 19 P CB 1.591 33.288 31.700 -0.004 0.000 0.858 20 S N 3.726 119.421 115.700 -0.008 0.000 2.351 20 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 20 S C -0.751 173.838 174.600 -0.018 0.000 1.035 20 S CA 1.792 59.984 58.200 -0.013 0.000 1.031 20 S CB -1.659 61.535 63.200 -0.010 0.000 0.928 20 S HN 0.365 nan 8.310 nan 0.000 0.433 21 P HA -0.036 nan 4.420 nan 0.000 0.213 21 P C -1.416 175.871 177.300 -0.022 0.000 1.170 21 P CA 1.869 64.959 63.100 -0.017 0.000 0.902 21 P CB -0.979 30.714 31.700 -0.012 0.000 0.789 22 P HA -0.122 nan 4.420 nan 0.000 0.211 22 P C 1.363 178.641 177.300 -0.038 0.000 1.179 22 P CA 1.432 64.516 63.100 -0.025 0.000 0.910 22 P CB -0.542 31.146 31.700 -0.020 0.000 0.785 23 V N -5.226 114.666 119.914 -0.037 0.000 6.292 23 V HA 0.671 4.792 4.120 -0.000 0.000 0.171 23 V C 1.652 177.716 176.094 -0.051 0.000 1.422 23 V CA 0.244 62.514 62.300 -0.051 0.000 1.121 23 V CB -0.974 30.828 31.823 -0.035 0.000 2.044 23 V HN 0.408 nan 8.190 nan 0.000 0.328 24 G N 0.656 109.430 108.800 -0.044 0.000 2.704 24 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.344 24 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.344 24 G C -0.641 174.226 174.900 -0.056 0.000 1.200 24 G CA 1.166 46.242 45.100 -0.040 0.000 0.962 24 G HN 0.671 nan 8.290 nan 0.000 0.552 25 P HA -0.054 nan 4.420 nan 0.000 0.217 25 P C 2.205 179.468 177.300 -0.061 0.000 1.148 25 P CA 3.120 66.193 63.100 -0.045 0.000 0.834 25 P CB -0.399 31.280 31.700 -0.034 0.000 0.783 26 A N 0.250 123.028 122.820 -0.070 0.000 1.842 26 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 26 A C 2.067 179.584 177.584 -0.112 0.000 1.206 26 A CA 2.439 54.425 52.037 -0.085 0.000 0.630 26 A CB -1.759 17.186 19.000 -0.091 0.000 0.839 26 A HN 0.330 nan 8.150 nan 0.000 0.447 27 L N -3.063 118.067 121.223 -0.154 0.000 2.529 27 L HA 0.375 4.715 4.340 -0.000 0.000 0.223 27 L C 2.080 178.851 176.870 -0.165 0.000 1.113 27 L CA 0.905 55.624 54.840 -0.203 0.000 0.861 27 L CB -0.784 41.066 42.059 -0.348 0.000 1.012 27 L HN 0.264 nan 8.230 nan 0.000 0.461 28 G N 0.238 108.966 108.800 -0.119 0.000 2.432 28 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 28 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 28 G C 1.488 176.353 174.900 -0.059 0.000 1.135 28 G CA 0.422 45.475 45.100 -0.078 0.000 0.767 28 G HN 0.376 nan 8.290 nan 0.000 0.550 29 Q N 0.183 119.946 119.800 -0.062 0.000 2.124 29 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 29 Q C 2.561 178.534 176.000 -0.046 0.000 0.977 29 Q CA 0.893 56.668 55.803 -0.047 0.000 0.850 29 Q CB -0.390 28.318 28.738 -0.049 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.429 30 Q N -0.613 119.148 119.800 -0.064 0.000 2.364 30 Q HA -0.022 4.318 4.340 -0.000 0.000 0.207 30 Q C 0.833 176.814 176.000 -0.031 0.000 0.970 30 Q CA 1.137 56.906 55.803 -0.057 0.000 0.888 30 Q CB 0.115 28.800 28.738 -0.088 0.000 0.951 30 Q HN 0.620 nan 8.270 nan 0.000 0.469 31 G N 0.071 108.854 108.800 -0.028 0.000 2.141 31 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.195 31 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.195 31 G C 0.065 174.984 174.900 0.032 0.000 1.012 31 G CA 0.112 45.215 45.100 0.006 0.000 0.696 31 G HN 0.167 nan 8.290 nan 0.000 0.508 32 V N 0.832 120.731 119.914 -0.024 0.000 2.881 32 V HA 0.266 4.386 4.120 -0.000 0.000 0.303 32 V C 0.674 176.808 176.094 0.068 0.000 1.070 32 V CA -0.593 61.686 62.300 -0.034 0.000 1.074 32 V CB 1.259 32.868 31.823 -0.357 0.000 1.012 32 V HN 0.372 nan 8.190 nan 0.000 0.482 33 N N 4.002 122.895 118.700 0.321 0.000 2.719 33 N HA 0.197 4.937 4.740 -0.000 0.000 0.243 33 N C 1.024 176.688 175.510 0.257 0.000 1.104 33 N CA -0.330 52.909 53.050 0.315 0.000 0.981 33 N CB 1.013 39.731 38.487 0.386 0.000 1.290 33 N HN 0.486 nan 8.380 nan 0.000 0.513 34 I N 1.036 121.668 120.570 0.102 0.000 2.113 34 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 34 I C 2.424 178.626 176.117 0.143 0.000 1.064 34 I CA 1.328 62.681 61.300 0.087 0.000 1.320 34 I CB -0.615 37.407 38.000 0.037 0.000 1.028 34 I HN 0.466 nan 8.210 nan 0.000 0.406 35 M N 0.769 120.442 119.600 0.121 0.000 2.082 35 M HA -0.263 4.217 4.480 -0.000 0.000 0.258 35 M C 2.218 178.603 176.300 0.141 0.000 1.069 35 M CA 1.977 57.340 55.300 0.106 0.000 1.102 35 M CB -0.812 31.838 32.600 0.083 0.000 1.336 35 M HN 0.367 nan 8.290 nan 0.000 0.404 36 E N -1.041 119.288 120.200 0.215 0.000 2.047 36 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 36 E C 1.983 178.788 176.600 0.342 0.000 0.987 36 E CA 1.285 57.835 56.400 0.250 0.000 0.799 36 E CB -0.363 29.485 29.700 0.246 0.000 0.752 36 E HN 0.459 nan 8.360 nan 0.000 0.449 37 F N 1.974 122.102 119.950 0.296 0.000 2.075 37 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 37 F C 2.633 178.438 175.800 0.008 0.000 1.113 37 F CA 1.635 59.688 58.000 0.087 0.000 1.218 37 F CB -0.967 37.859 39.000 -0.290 0.000 0.984 37 F HN 0.385 nan 8.300 nan 0.000 0.472 38 C N 0.591 119.841 119.300 -0.084 0.000 2.398 38 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 38 C C 2.693 177.629 174.990 -0.090 0.000 1.222 38 C CA 1.588 60.517 59.018 -0.147 0.000 1.746 38 C CB -1.767 25.963 27.740 -0.017 0.000 2.039 38 C HN 0.613 nan 8.230 nan 0.000 0.470 39 K N 1.472 121.865 120.400 -0.012 0.000 2.167 39 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 39 K C 2.319 178.934 176.600 0.025 0.000 1.052 39 K CA 1.184 57.478 56.287 0.012 0.000 0.956 39 K CB -0.337 32.187 32.500 0.039 0.000 0.735 39 K HN 0.563 nan 8.250 nan 0.000 0.451 40 A N 0.742 123.598 122.820 0.061 0.000 1.897 40 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 40 A C 1.911 179.615 177.584 0.201 0.000 1.181 40 A CA 0.951 53.096 52.037 0.181 0.000 0.620 40 A CB -0.684 18.530 19.000 0.356 0.000 0.821 40 A HN 0.460 nan 8.150 nan 0.000 0.443 41 F N 1.823 121.609 119.950 -0.274 0.000 2.014 41 F HA -0.196 4.331 4.527 -0.000 0.000 0.295 41 F C 2.046 177.787 175.800 -0.098 0.000 1.145 41 F CA 2.133 59.956 58.000 -0.295 0.000 1.178 41 F CB -0.509 37.898 39.000 -0.989 0.000 0.972 41 F HN 0.218 nan 8.300 nan 0.000 0.476 42 N N 1.077 119.646 118.700 -0.217 0.000 2.247 42 N HA -0.237 4.503 4.740 -0.000 0.000 0.189 42 N C 1.938 177.331 175.510 -0.196 0.000 1.009 42 N CA 1.323 54.228 53.050 -0.241 0.000 0.872 42 N CB -0.848 37.598 38.487 -0.068 0.000 0.980 42 N HN 0.477 nan 8.380 nan 0.000 0.436 43 A N 1.436 124.190 122.820 -0.110 0.000 1.849 43 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 43 A C 2.210 179.741 177.584 -0.089 0.000 1.202 43 A CA 1.907 53.908 52.037 -0.061 0.000 0.629 43 A CB -0.563 18.439 19.000 0.003 0.000 0.834 43 A HN 0.318 nan 8.150 nan 0.000 0.447 44 K N -1.413 118.927 120.400 -0.101 0.000 2.305 44 K HA -0.033 4.287 4.320 -0.000 0.000 0.199 44 K C 1.799 178.289 176.600 -0.183 0.000 1.047 44 K CA 1.222 57.443 56.287 -0.110 0.000 0.976 44 K CB -0.135 32.320 32.500 -0.074 0.000 0.765 44 K HN 0.471 nan 8.250 nan 0.000 0.474 45 T N 1.725 116.073 114.554 -0.343 0.000 2.788 45 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 45 T C 1.040 175.608 174.700 -0.221 0.000 1.044 45 T CA 1.423 63.276 62.100 -0.411 0.000 1.139 45 T CB -0.222 68.149 68.868 -0.828 0.000 0.867 45 T HN 0.307 nan 8.240 nan 0.000 0.454 46 D N 0.880 121.175 120.400 -0.176 0.000 2.123 46 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 46 D C 2.373 178.627 176.300 -0.078 0.000 0.992 46 D CA 1.148 55.086 54.000 -0.104 0.000 0.833 46 D CB -0.346 40.406 40.800 -0.080 0.000 0.954 46 D HN 0.328 nan 8.370 nan 0.000 0.455 47 S N 0.090 115.743 115.700 -0.078 0.000 2.355 47 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 47 S C 2.222 176.790 174.600 -0.053 0.000 1.031 47 S CA 0.513 58.680 58.200 -0.056 0.000 0.993 47 S CB -0.228 62.941 63.200 -0.052 0.000 0.859 47 S HN 0.149 nan 8.310 nan 0.000 0.453 48 I N 1.375 121.905 120.570 -0.067 0.000 2.099 48 I HA -0.125 4.045 4.170 -0.000 0.000 0.239 48 I C 0.569 176.662 176.117 -0.040 0.000 1.066 48 I CA 1.402 62.670 61.300 -0.052 0.000 1.324 48 I CB -0.237 37.726 38.000 -0.061 0.000 1.037 48 I HN 0.563 nan 8.210 nan 0.000 0.401 49 E N 0.080 120.251 120.200 -0.049 0.000 2.935 49 E HA 0.307 4.657 4.350 -0.000 0.000 0.321 49 E C -1.429 175.150 176.600 -0.034 0.000 1.070 49 E CA -0.797 55.585 56.400 -0.031 0.000 0.882 49 E CB 0.841 30.533 29.700 -0.013 0.000 1.224 49 E HN 0.043 nan 8.360 nan 0.000 0.445 50 K N 0.586 120.971 120.400 -0.025 0.000 2.156 50 K HA 0.664 4.984 4.320 -0.000 0.000 0.250 50 K C 0.711 177.309 176.600 -0.003 0.000 0.955 50 K CA -0.272 56.004 56.287 -0.020 0.000 0.855 50 K CB 1.704 34.190 32.500 -0.023 0.000 1.101 50 K HN 0.896 nan 8.250 nan 0.000 0.434 51 G N 0.825 109.629 108.800 0.007 0.000 2.199 51 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 51 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 51 G C -0.471 174.442 174.900 0.021 0.000 0.982 51 G CA -0.221 44.887 45.100 0.013 0.000 0.632 51 G HN 0.310 nan 8.290 nan 0.000 0.529 52 L N 1.597 122.836 121.223 0.026 0.000 2.319 52 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 52 L C -2.246 174.659 176.870 0.058 0.000 1.005 52 L CA -2.010 52.851 54.840 0.035 0.000 0.828 52 L CB 1.739 43.815 42.059 0.028 0.000 1.227 52 L HN -0.190 nan 8.230 nan 0.000 0.415 53 P HA 0.146 nan 4.420 nan 0.000 0.261 53 P C -0.665 176.694 177.300 0.099 0.000 1.203 53 P CA 0.487 63.636 63.100 0.081 0.000 0.767 53 P CB 0.224 31.956 31.700 0.054 0.000 0.785 54 I N 6.705 127.373 120.570 0.163 0.000 2.362 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 54 I C -2.062 174.166 176.117 0.185 0.000 0.994 54 I CA -2.830 58.580 61.300 0.183 0.000 1.158 54 I CB 2.260 40.402 38.000 0.237 0.000 1.315 54 I HN 0.123 nan 8.210 nan 0.000 0.451 55 P HA 0.114 nan 4.420 nan 0.000 0.282 55 P C -0.765 176.605 177.300 0.117 0.000 1.262 55 P CA -0.034 63.115 63.100 0.082 0.000 0.773 55 P CB 2.107 33.840 31.700 0.056 0.000 0.879 56 V N 4.891 124.861 119.914 0.092 0.000 2.769 56 V HA 0.363 4.483 4.120 -0.000 0.000 0.312 56 V C -0.691 175.440 176.094 0.061 0.000 1.061 56 V CA -0.940 61.457 62.300 0.161 0.000 0.931 56 V CB 2.528 34.530 31.823 0.298 0.000 1.010 56 V HN 0.209 nan 8.190 nan 0.000 0.433 57 V N 7.662 127.610 119.914 0.057 0.000 2.294 57 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 57 V C -0.183 175.872 176.094 -0.065 0.000 1.027 57 V CA -0.414 61.840 62.300 -0.077 0.000 0.823 57 V CB 0.884 32.565 31.823 -0.236 0.000 1.030 57 V HN 0.680 nan 8.190 nan 0.000 0.457 58 I N 4.230 124.719 120.570 -0.136 0.000 2.396 58 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 58 I C 0.838 176.890 176.117 -0.107 0.000 1.056 58 I CA 0.779 61.955 61.300 -0.206 0.000 1.365 58 I CB 1.166 38.788 38.000 -0.631 0.000 1.407 58 I HN 0.482 nan 8.210 nan 0.000 0.509 59 T N 6.179 120.695 114.554 -0.063 0.000 2.801 59 T HA 0.451 4.801 4.350 -0.000 0.000 0.306 59 T C 0.019 174.544 174.700 -0.291 0.000 1.020 59 T CA -0.479 61.560 62.100 -0.101 0.000 0.948 59 T CB 0.619 69.410 68.868 -0.127 0.000 0.962 59 T HN 0.175 nan 8.240 nan 0.000 0.465 60 V N 4.381 124.174 119.914 -0.202 0.000 2.686 60 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 60 V C -0.506 175.432 176.094 -0.260 0.000 1.057 60 V CA -0.662 61.521 62.300 -0.194 0.000 1.012 60 V CB 0.498 32.292 31.823 -0.048 0.000 1.006 60 V HN 0.694 nan 8.190 nan 0.000 0.477 61 Y N 1.242 121.611 120.300 0.116 0.000 2.618 61 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 61 Y C 1.373 177.307 175.900 0.057 0.000 1.168 61 Y CA -0.432 57.713 58.100 0.076 0.000 1.269 61 Y CB 0.819 39.316 38.460 0.062 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.357 122.603 122.820 0.235 0.000 2.019 62 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 62 A C 1.024 178.676 177.584 0.114 0.000 1.164 62 A CA 1.700 53.813 52.037 0.128 0.000 0.644 62 A CB -0.661 18.393 19.000 0.090 0.000 0.805 62 A HN 0.772 nan 8.150 nan 0.000 0.449 63 D N 0.047 120.532 120.400 0.143 0.000 2.344 63 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 63 D C 0.707 177.081 176.300 0.123 0.000 1.159 63 D CA 0.663 54.727 54.000 0.107 0.000 0.859 63 D CB -0.179 40.673 40.800 0.086 0.000 0.925 63 D HN 0.574 nan 8.370 nan 0.000 0.510 64 R N -1.029 119.550 120.500 0.131 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.276 176.680 176.300 0.173 0.000 1.238 64 R CA 1.042 57.218 56.100 0.127 0.000 0.937 64 R CB -2.992 27.363 30.300 0.092 0.000 1.340 64 R HN 0.136 nan 8.270 nan 0.000 0.552 65 S N -0.692 115.122 115.700 0.190 0.000 2.632 65 S HA 0.807 5.277 4.470 -0.000 0.000 0.267 65 S C -0.035 174.676 174.600 0.186 0.000 1.193 65 S CA -0.073 58.208 58.200 0.134 0.000 1.003 65 S CB 0.367 63.664 63.200 0.162 0.000 1.073 65 S HN 0.774 nan 8.310 nan 0.000 0.553 66 F N -1.787 118.220 119.950 0.096 0.000 2.807 66 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 66 F C -0.700 175.165 175.800 0.108 0.000 1.162 66 F CA -0.781 57.159 58.000 -0.100 0.000 0.910 66 F CB 1.180 40.103 39.000 -0.128 0.000 1.314 66 F HN 0.581 nan 8.300 nan 0.000 0.454 67 T N 0.843 115.624 114.554 0.379 0.000 2.841 67 T HA 0.869 5.219 4.350 -0.000 0.000 0.296 67 T C -2.118 172.924 174.700 0.570 0.000 1.166 67 T CA -0.562 61.814 62.100 0.460 0.000 1.007 67 T CB 1.545 70.570 68.868 0.262 0.000 1.253 67 T HN 1.334 nan 8.240 nan 0.000 0.511 68 F N -0.038 120.032 119.950 0.200 0.000 2.672 68 F HA 0.724 5.251 4.527 0.000 0.000 0.311 68 F C -1.859 174.026 175.800 0.142 0.000 1.113 68 F CA -1.342 56.752 58.000 0.156 0.000 0.996 68 F CB 0.505 39.679 39.000 0.291 0.000 1.286 68 F HN 0.315 nan 8.300 nan 0.000 0.441 69 V N 1.983 121.963 119.914 0.111 0.000 2.370 69 V HA 0.486 4.606 4.120 -0.000 0.000 0.283 69 V C -0.177 175.994 176.094 0.128 0.000 1.023 69 V CA -0.499 61.817 62.300 0.026 0.000 0.857 69 V CB 1.553 33.371 31.823 -0.007 0.000 0.985 69 V HN 0.915 nan 8.190 nan 0.000 0.443 70 T N 6.381 121.007 114.554 0.121 0.000 2.723 70 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 70 T C 0.237 174.999 174.700 0.102 0.000 0.925 70 T CA -0.301 61.912 62.100 0.188 0.000 1.030 70 T CB 0.378 69.356 68.868 0.185 0.000 0.905 70 T HN 0.577 nan 8.240 nan 0.000 0.502 71 K N 1.460 121.922 120.400 0.104 0.000 2.632 71 K HA 0.527 4.847 4.320 -0.000 0.000 0.267 71 K C 0.970 177.609 176.600 0.065 0.000 1.028 71 K CA -0.893 55.432 56.287 0.064 0.000 1.045 71 K CB 0.382 32.912 32.500 0.050 0.000 1.400 71 K HN 0.608 nan 8.250 nan 0.000 0.522 72 T N 0.065 114.648 114.554 0.047 0.000 2.899 72 T HA 0.285 4.635 4.350 -0.000 0.000 0.284 72 T C -2.326 172.403 174.700 0.049 0.000 1.004 72 T CA -1.787 60.339 62.100 0.042 0.000 1.043 72 T CB 0.989 69.874 68.868 0.028 0.000 1.013 72 T HN 0.270 nan 8.240 nan 0.000 0.518 73 P HA 0.252 nan 4.420 nan 0.000 0.269 73 P C -2.634 174.688 177.300 0.036 0.000 1.215 73 P CA -1.326 61.803 63.100 0.048 0.000 0.780 73 P CB -0.769 30.957 31.700 0.043 0.000 0.898 74 P HA -0.091 nan 4.420 nan 0.000 0.267 74 P C 0.804 178.118 177.300 0.022 0.000 1.195 74 P CA 0.510 63.626 63.100 0.027 0.000 0.773 74 P CB 0.091 31.806 31.700 0.025 0.000 0.837 75 A N 2.576 125.407 122.820 0.019 0.000 2.014 75 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 75 A C 2.048 179.641 177.584 0.014 0.000 1.163 75 A CA 1.772 53.818 52.037 0.015 0.000 0.652 75 A CB -1.385 17.623 19.000 0.014 0.000 0.808 75 A HN 0.549 nan 8.150 nan 0.000 0.449 76 A N 0.092 122.920 122.820 0.014 0.000 1.897 76 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 76 A C 2.301 179.893 177.584 0.013 0.000 1.181 76 A CA 1.925 53.969 52.037 0.012 0.000 0.620 76 A CB -1.147 17.860 19.000 0.012 0.000 0.821 76 A HN 1.078 nan 8.150 nan 0.000 0.443 77 V N -1.850 118.074 119.914 0.016 0.000 2.427 77 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 77 V C 2.231 178.335 176.094 0.016 0.000 1.051 77 V CA 1.813 64.123 62.300 0.017 0.000 1.048 77 V CB -0.984 30.852 31.823 0.022 0.000 0.666 77 V HN 0.427 nan 8.190 nan 0.000 0.456 78 L N -0.568 120.664 121.223 0.016 0.000 2.141 78 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 78 L C 2.637 179.514 176.870 0.011 0.000 1.094 78 L CA 1.363 56.211 54.840 0.014 0.000 0.763 78 L CB -0.404 41.664 42.059 0.014 0.000 0.908 78 L HN 0.317 nan 8.230 nan 0.000 0.437 79 L N -0.656 120.574 121.223 0.011 0.000 2.179 79 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 79 L C 2.531 179.406 176.870 0.008 0.000 1.096 79 L CA 0.952 55.797 54.840 0.009 0.000 0.779 79 L CB -0.310 41.754 42.059 0.008 0.000 0.922 79 L HN 0.197 nan 8.230 nan 0.000 0.443 80 K N 0.900 121.305 120.400 0.009 0.000 2.057 80 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 80 K C 2.134 178.738 176.600 0.008 0.000 1.050 80 K CA 1.722 58.014 56.287 0.008 0.000 0.935 80 K CB -0.056 32.449 32.500 0.009 0.000 0.715 80 K HN 0.370 nan 8.250 nan 0.000 0.439 81 K N 0.586 120.992 120.400 0.009 0.000 2.062 81 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 81 K C 2.180 178.785 176.600 0.007 0.000 1.051 81 K CA 1.253 57.544 56.287 0.008 0.000 0.941 81 K CB -0.240 32.266 32.500 0.010 0.000 0.719 81 K HN 0.005 nan 8.250 nan 0.000 0.440 82 A N 1.542 124.366 122.820 0.007 0.000 1.933 82 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 82 A C 2.425 180.013 177.584 0.005 0.000 1.175 82 A CA 1.648 53.689 52.037 0.006 0.000 0.628 82 A CB -0.772 18.232 19.000 0.006 0.000 0.814 82 A HN 0.497 nan 8.150 nan 0.000 0.444 83 A N -2.121 120.703 122.820 0.005 0.000 2.123 83 A HA 0.394 4.714 4.320 -0.000 0.000 0.214 83 A C 1.940 179.527 177.584 0.004 0.000 1.152 83 A CA 1.311 53.351 52.037 0.005 0.000 0.728 83 A CB -0.785 18.218 19.000 0.005 0.000 0.814 83 A HN 1.881 nan 8.150 nan 0.000 0.464 84 G N -0.466 108.337 108.800 0.005 0.000 2.143 84 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 84 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 84 G C 0.300 175.202 174.900 0.005 0.000 0.981 84 G CA 0.422 45.525 45.100 0.005 0.000 0.665 84 G HN 1.266 nan 8.290 nan 0.000 0.528 85 I N -3.427 117.146 120.570 0.005 0.000 2.918 85 I HA 0.739 4.909 4.170 -0.000 0.000 0.316 85 I C 1.162 177.282 176.117 0.005 0.000 1.001 85 I CA -1.150 60.153 61.300 0.005 0.000 1.142 85 I CB 1.029 39.032 38.000 0.004 0.000 1.356 85 I HN -0.101 nan 8.210 nan 0.000 0.524 86 K N 1.147 121.550 120.400 0.005 0.000 2.262 86 K HA 0.256 4.576 4.320 -0.000 0.000 0.200 86 K C 0.427 177.031 176.600 0.006 0.000 1.058 86 K CA 0.400 56.690 56.287 0.005 0.000 0.974 86 K CB 0.326 32.829 32.500 0.005 0.000 0.910 86 K HN 0.682 nan 8.250 nan 0.000 0.484 87 S N -0.570 115.133 115.700 0.005 0.000 2.751 87 S HA 0.500 4.970 4.470 -0.000 0.000 0.310 87 S C 0.233 174.835 174.600 0.004 0.000 1.128 87 S CA -0.843 57.359 58.200 0.005 0.000 0.931 87 S CB 1.643 64.845 63.200 0.004 0.000 1.177 87 S HN 0.324 nan 8.310 nan 0.000 0.530 88 G N 0.507 109.309 108.800 0.004 0.000 2.468 88 G HA2 0.272 4.232 3.960 -0.000 0.000 0.264 88 G HA3 0.272 4.232 3.960 -0.000 0.000 0.264 88 G C 0.972 175.874 174.900 0.003 0.000 1.460 88 G CA 0.379 45.482 45.100 0.004 0.000 1.060 88 G HN 0.590 nan 8.290 nan 0.000 0.543 89 S N -2.165 113.537 115.700 0.003 0.000 2.475 89 S HA 0.264 4.734 4.470 -0.000 0.000 0.224 89 S C 2.015 176.616 174.600 0.002 0.000 1.042 89 S CA 1.262 59.463 58.200 0.003 0.000 0.935 89 S CB -0.471 62.730 63.200 0.003 0.000 0.801 89 S HN 2.083 nan 8.310 nan 0.000 0.509 90 G N 1.941 110.742 108.800 0.002 0.000 2.458 90 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 90 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 90 G C 0.312 175.213 174.900 0.001 0.000 1.113 90 G CA 0.619 45.720 45.100 0.001 0.000 0.655 90 G HN 0.806 nan 8.290 nan 0.000 0.513 91 K N 0.243 120.644 120.400 0.001 0.000 3.146 91 K HA 0.551 4.871 4.320 -0.000 0.000 0.168 91 K C -3.037 173.564 176.600 0.002 0.000 1.075 91 K CA -1.815 54.473 56.287 0.001 0.000 0.843 91 K CB 2.029 34.530 32.500 0.001 0.000 1.002 91 K HN 0.175 nan 8.250 nan 0.000 0.597 92 P HA -0.129 nan 4.420 nan 0.000 0.265 92 P C -0.230 177.071 177.300 0.002 0.000 1.167 92 P CA 0.850 63.951 63.100 0.002 0.000 0.760 92 P CB 0.268 31.970 31.700 0.002 0.000 0.783 93 N N -0.238 118.463 118.700 0.002 0.000 2.624 93 N HA -0.317 4.423 4.740 -0.000 0.000 0.222 93 N C 1.071 176.582 175.510 0.002 0.000 0.908 93 N CA 1.842 54.893 53.050 0.002 0.000 1.919 93 N CB -1.055 37.433 38.487 0.002 0.000 0.893 93 N HN 0.481 nan 8.380 nan 0.000 0.549 94 K N 0.483 120.884 120.400 0.002 0.000 1.984 94 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 94 K C 0.324 176.925 176.600 0.001 0.000 1.046 94 K CA 1.477 57.765 56.287 0.001 0.000 0.934 94 K CB -0.110 32.391 32.500 0.001 0.000 0.717 94 K HN 0.252 nan 8.250 nan 0.000 0.438 95 D N 0.363 120.764 120.400 0.002 0.000 2.593 95 D HA 0.168 4.808 4.640 -0.000 0.000 0.251 95 D C -1.571 174.730 176.300 0.002 0.000 1.140 95 D CA -0.687 53.314 54.000 0.002 0.000 0.855 95 D CB 1.051 41.852 40.800 0.001 0.000 1.267 95 D HN -0.282 nan 8.370 nan 0.000 0.532 96 K N 2.561 122.962 120.400 0.002 0.000 2.258 96 K HA 0.280 4.600 4.320 -0.000 0.000 0.284 96 K C 0.622 177.224 176.600 0.002 0.000 1.051 96 K CA -0.464 55.824 56.287 0.002 0.000 0.923 96 K CB 1.602 34.104 32.500 0.002 0.000 1.046 96 K HN 0.248 nan 8.250 nan 0.000 0.474 97 V N 1.064 120.979 119.914 0.003 0.000 2.825 97 V HA 0.206 4.326 4.120 -0.000 0.000 0.246 97 V C 0.946 177.042 176.094 0.003 0.000 1.068 97 V CA 1.245 63.547 62.300 0.003 0.000 1.088 97 V CB 0.087 31.912 31.823 0.003 0.000 0.733 97 V HN 0.876 nan 8.190 nan 0.000 0.468 98 G N 0.040 108.842 108.800 0.003 0.000 2.645 98 G HA2 0.635 4.595 3.960 -0.000 0.000 0.292 98 G HA3 0.635 4.595 3.960 -0.000 0.000 0.292 98 G C -1.551 173.351 174.900 0.003 0.000 1.415 98 G CA -0.657 44.445 45.100 0.003 0.000 0.785 98 G HN 0.285 nan 8.290 nan 0.000 0.483 99 K N -1.309 119.093 120.400 0.003 0.000 2.512 99 K HA 0.811 5.131 4.320 -0.000 0.000 0.263 99 K C -1.629 174.973 176.600 0.003 0.000 0.966 99 K CA -0.992 55.297 56.287 0.003 0.000 0.851 99 K CB 2.581 35.083 32.500 0.003 0.000 1.395 99 K HN 0.319 nan 8.250 nan 0.000 0.440 100 I N 1.999 122.571 120.570 0.004 0.000 2.569 100 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 100 I C -0.084 176.035 176.117 0.003 0.000 1.088 100 I CA -0.541 60.761 61.300 0.004 0.000 1.047 100 I CB 1.932 39.934 38.000 0.004 0.000 1.237 100 I HN 0.963 nan 8.210 nan 0.000 0.421 101 S N 5.506 121.208 115.700 0.003 0.000 2.572 101 S HA 0.238 4.708 4.470 -0.000 0.000 0.279 101 S C 1.174 175.776 174.600 0.003 0.000 1.341 101 S CA -0.374 57.828 58.200 0.003 0.000 1.043 101 S CB 1.348 64.550 63.200 0.003 0.000 0.887 101 S HN 0.740 nan 8.310 nan 0.000 0.516 102 R N 1.499 122.000 120.500 0.003 0.000 2.200 102 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 102 R C 2.145 178.447 176.300 0.003 0.000 1.127 102 R CA 1.336 57.438 56.100 0.003 0.000 0.989 102 R CB -0.893 29.409 30.300 0.003 0.000 0.869 102 R HN 0.876 nan 8.270 nan 0.000 0.459 103 A N 0.605 123.427 122.820 0.003 0.000 1.873 103 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 103 A C 1.994 179.580 177.584 0.003 0.000 1.186 103 A CA 1.289 53.328 52.037 0.003 0.000 0.616 103 A CB -0.392 18.609 19.000 0.003 0.000 0.823 103 A HN 0.460 nan 8.150 nan 0.000 0.442 104 Q N -0.333 119.469 119.800 0.004 0.000 2.124 104 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 104 Q C 2.086 178.089 176.000 0.005 0.000 0.977 104 Q CA 1.324 57.130 55.803 0.004 0.000 0.850 104 Q CB -0.387 28.354 28.738 0.004 0.000 0.901 104 Q HN 0.680 nan 8.270 nan 0.000 0.429 105 L N 0.590 121.816 121.223 0.005 0.000 2.043 105 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 105 L C 2.700 179.573 176.870 0.005 0.000 1.075 105 L CA 1.581 56.424 54.840 0.005 0.000 0.752 105 L CB -0.555 41.507 42.059 0.005 0.000 0.891 105 L HN 0.358 nan 8.230 nan 0.000 0.432 106 Q N 0.269 120.072 119.800 0.005 0.000 2.050 106 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 106 Q C 2.054 178.056 176.000 0.005 0.000 0.980 106 Q CA 1.725 57.531 55.803 0.004 0.000 0.840 106 Q CB 0.056 28.796 28.738 0.004 0.000 0.898 106 Q HN 0.531 nan 8.270 nan 0.000 0.424 107 E N 0.416 120.618 120.200 0.004 0.000 2.049 107 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 107 E C 2.077 178.680 176.600 0.006 0.000 1.007 107 E CA 1.610 58.013 56.400 0.005 0.000 0.809 107 E CB -0.282 29.420 29.700 0.004 0.000 0.749 107 E HN 0.458 nan 8.360 nan 0.000 0.450 108 I N 1.209 121.783 120.570 0.007 0.000 2.335 108 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 108 I C 2.536 178.658 176.117 0.008 0.000 1.129 108 I CA 0.903 62.208 61.300 0.008 0.000 1.402 108 I CB -0.368 37.637 38.000 0.009 0.000 1.069 108 I HN 0.095 nan 8.210 nan 0.000 0.424 109 A N 0.293 123.118 122.820 0.007 0.000 1.969 109 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 109 A C 2.255 179.843 177.584 0.007 0.000 1.169 109 A CA 1.281 53.323 52.037 0.007 0.000 0.635 109 A CB -0.414 18.590 19.000 0.006 0.000 0.810 109 A HN 0.484 nan 8.150 nan 0.000 0.445 110 Q N -0.908 118.896 119.800 0.006 0.000 2.083 110 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 110 Q C 2.132 178.135 176.000 0.006 0.000 0.969 110 Q CA 1.798 57.604 55.803 0.005 0.000 0.838 110 Q CB -0.439 28.301 28.738 0.004 0.000 0.900 110 Q HN 0.622 nan 8.270 nan 0.000 0.436 111 T N 1.527 116.085 114.554 0.007 0.000 2.708 111 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 111 T C 1.496 176.202 174.700 0.011 0.000 1.037 111 T CA 1.274 63.379 62.100 0.008 0.000 1.146 111 T CB -0.086 68.788 68.868 0.010 0.000 0.865 111 T HN 0.197 nan 8.240 nan 0.000 0.435 112 K N 1.008 121.415 120.400 0.012 0.000 2.487 112 K HA 0.338 4.658 4.320 -0.000 0.000 0.192 112 K C 2.408 179.015 176.600 0.011 0.000 1.027 112 K CA 0.297 56.592 56.287 0.013 0.000 1.054 112 K CB -0.032 32.477 32.500 0.014 0.000 0.824 112 K HN 0.243 nan 8.250 nan 0.000 0.510 113 A N 1.848 124.673 122.820 0.009 0.000 1.997 113 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 113 A C 2.364 179.953 177.584 0.008 0.000 1.172 113 A CA 2.084 54.126 52.037 0.008 0.000 0.645 113 A CB -0.574 18.430 19.000 0.006 0.000 0.813 113 A HN 0.364 nan 8.150 nan 0.000 0.454 114 A N -0.358 122.467 122.820 0.008 0.000 1.902 114 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 114 A C 1.741 179.331 177.584 0.009 0.000 1.181 114 A CA 1.731 53.773 52.037 0.007 0.000 0.623 114 A CB -0.383 18.622 19.000 0.008 0.000 0.818 114 A HN 0.516 nan 8.150 nan 0.000 0.443 115 D N -0.839 119.568 120.400 0.012 0.000 2.333 115 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 115 D C 0.652 176.960 176.300 0.012 0.000 0.984 115 D CA 0.299 54.306 54.000 0.013 0.000 0.873 115 D CB -0.041 40.769 40.800 0.017 0.000 0.935 115 D HN 0.447 nan 8.370 nan 0.000 0.521 116 M N 0.452 120.058 119.600 0.011 0.000 2.242 116 M HA 0.067 4.547 4.480 -0.000 0.000 0.344 116 M C 1.472 177.778 176.300 0.010 0.000 1.140 116 M CA 0.125 55.431 55.300 0.011 0.000 1.160 116 M CB 1.300 33.906 32.600 0.010 0.000 1.491 116 M HN -0.195 nan 8.290 nan 0.000 0.459 117 T N -2.006 112.553 114.554 0.010 0.000 3.086 117 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 117 T C 0.917 175.622 174.700 0.008 0.000 1.074 117 T CA -0.154 61.951 62.100 0.009 0.000 0.988 117 T CB -0.428 68.445 68.868 0.010 0.000 0.988 117 T HN 0.837 nan 8.240 nan 0.000 0.530 118 G N 0.669 109.474 108.800 0.007 0.000 2.224 118 G HA2 0.385 4.345 3.960 -0.000 0.000 0.239 118 G HA3 0.385 4.345 3.960 -0.000 0.000 0.239 118 G C 1.075 175.979 174.900 0.006 0.000 1.240 118 G CA -0.088 45.016 45.100 0.006 0.000 0.896 118 G HN 0.471 nan 8.290 nan 0.000 0.496 119 A N 2.302 125.125 122.820 0.005 0.000 1.929 119 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 119 A C 1.055 178.642 177.584 0.004 0.000 1.176 119 A CA 1.123 53.162 52.037 0.005 0.000 0.628 119 A CB 0.102 19.105 19.000 0.004 0.000 0.816 119 A HN 0.612 nan 8.150 nan 0.000 0.444 120 D N -2.249 118.154 120.400 0.004 0.000 2.533 120 D HA 0.431 5.071 4.640 -0.000 0.000 0.247 120 D C 0.989 177.291 176.300 0.004 0.000 1.056 120 D CA -0.593 53.409 54.000 0.004 0.000 1.054 120 D CB 1.221 42.023 40.800 0.003 0.000 1.400 120 D HN 0.034 nan 8.370 nan 0.000 0.533 121 I N 0.431 121.003 120.570 0.004 0.000 2.286 121 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 121 I C 1.776 177.896 176.117 0.004 0.000 1.115 121 I CA 1.309 62.611 61.300 0.004 0.000 1.392 121 I CB -0.087 37.915 38.000 0.003 0.000 1.065 121 I HN 0.278 nan 8.210 nan 0.000 0.418 122 E N 1.375 121.577 120.200 0.004 0.000 2.077 122 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 122 E C 2.297 178.900 176.600 0.004 0.000 0.989 122 E CA 1.507 57.909 56.400 0.004 0.000 0.800 122 E CB -0.483 29.220 29.700 0.003 0.000 0.746 122 E HN 0.486 nan 8.360 nan 0.000 0.452 123 A N 1.712 124.534 122.820 0.004 0.000 1.851 123 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 123 A C 2.330 179.918 177.584 0.005 0.000 1.195 123 A CA 2.542 54.582 52.037 0.005 0.000 0.622 123 A CB -0.901 18.102 19.000 0.005 0.000 0.831 123 A HN 0.431 nan 8.150 nan 0.000 0.444 124 M N -1.350 118.253 119.600 0.006 0.000 2.144 124 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 124 M C 1.844 178.148 176.300 0.006 0.000 1.067 124 M CA 2.407 57.711 55.300 0.006 0.000 1.095 124 M CB -1.557 31.047 32.600 0.006 0.000 1.365 124 M HN 0.214 nan 8.290 nan 0.000 0.406 125 T N 1.078 115.636 114.554 0.006 0.000 2.746 125 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 125 T C 1.893 176.596 174.700 0.005 0.000 1.039 125 T CA 1.861 63.964 62.100 0.005 0.000 1.142 125 T CB -0.287 68.584 68.868 0.005 0.000 0.866 125 T HN 0.513 nan 8.240 nan 0.000 0.444 126 R N 1.161 121.664 120.500 0.005 0.000 2.091 126 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 126 R C 2.879 179.182 176.300 0.006 0.000 1.136 126 R CA 1.555 57.658 56.100 0.005 0.000 0.959 126 R CB -0.460 29.843 30.300 0.005 0.000 0.856 126 R HN 0.255 nan 8.270 nan 0.000 0.437 127 S N 0.910 116.614 115.700 0.006 0.000 2.368 127 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 127 S C 1.952 176.556 174.600 0.007 0.000 1.030 127 S CA 0.917 59.121 58.200 0.007 0.000 0.999 127 S CB -0.107 63.098 63.200 0.008 0.000 0.844 127 S HN 0.162 nan 8.310 nan 0.000 0.459 128 I N 2.124 122.698 120.570 0.007 0.000 2.361 128 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 128 I C 2.241 178.362 176.117 0.007 0.000 1.133 128 I CA 1.232 62.536 61.300 0.008 0.000 1.413 128 I CB -1.411 36.594 38.000 0.008 0.000 1.073 128 I HN 0.411 nan 8.210 nan 0.000 0.424 129 E N 0.790 120.994 120.200 0.006 0.000 2.110 129 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 129 E C 2.335 178.938 176.600 0.005 0.000 0.988 129 E CA 1.154 57.557 56.400 0.005 0.000 0.804 129 E CB -0.357 29.345 29.700 0.005 0.000 0.745 129 E HN 0.564 nan 8.360 nan 0.000 0.458 130 G N 1.219 110.023 108.800 0.006 0.000 2.432 130 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 130 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 130 G C 1.808 176.712 174.900 0.006 0.000 1.135 130 G CA 1.544 46.647 45.100 0.006 0.000 0.767 130 G HN 0.405 nan 8.290 nan 0.000 0.550 131 T N -1.039 113.519 114.554 0.007 0.000 2.857 131 T HA 0.248 4.598 4.350 -0.000 0.000 0.266 131 T C 2.566 177.270 174.700 0.007 0.000 1.048 131 T CA 1.600 63.704 62.100 0.007 0.000 1.139 131 T CB -0.303 68.571 68.868 0.009 0.000 0.874 131 T HN 0.297 nan 8.240 nan 0.000 0.455 132 A N 2.155 124.978 122.820 0.006 0.000 1.873 132 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 132 A C 2.597 180.184 177.584 0.005 0.000 1.186 132 A CA 1.280 53.320 52.037 0.006 0.000 0.616 132 A CB -0.687 18.316 19.000 0.005 0.000 0.823 132 A HN 0.516 nan 8.150 nan 0.000 0.442 133 R N -0.089 120.414 120.500 0.005 0.000 2.159 133 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 133 R C 2.065 178.368 176.300 0.004 0.000 1.131 133 R CA 1.498 57.601 56.100 0.004 0.000 0.982 133 R CB -0.260 30.042 30.300 0.004 0.000 0.868 133 R HN 0.491 nan 8.270 nan 0.000 0.453 134 S N 0.710 116.413 115.700 0.004 0.000 2.496 134 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 134 S C 1.600 176.203 174.600 0.004 0.000 0.996 134 S CA 0.613 58.815 58.200 0.004 0.000 0.927 134 S CB 0.264 63.466 63.200 0.005 0.000 0.774 134 S HN 0.401 nan 8.310 nan 0.000 0.524 135 M N -0.747 118.855 119.600 0.004 0.000 2.405 135 M HA 0.490 4.970 4.480 -0.000 0.000 0.292 135 M C 0.858 177.160 176.300 0.004 0.000 1.111 135 M CA 0.177 55.480 55.300 0.004 0.000 0.979 135 M CB 0.189 32.793 32.600 0.005 0.000 1.426 135 M HN 0.122 nan 8.290 nan 0.000 0.509 136 G N 2.465 111.267 108.800 0.004 0.000 2.198 136 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 136 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 136 G C -0.445 174.457 174.900 0.003 0.000 1.042 136 G CA 0.079 45.181 45.100 0.003 0.000 0.791 136 G HN 0.561 nan 8.290 nan 0.000 0.502 137 L N 0.662 121.887 121.223 0.004 0.000 2.318 137 L HA 0.473 4.813 4.340 -0.000 0.000 0.277 137 L C 0.692 177.564 176.870 0.004 0.000 1.008 137 L CA -1.108 53.734 54.840 0.004 0.000 0.846 137 L CB 1.623 43.684 42.059 0.005 0.000 1.220 137 L HN -0.033 nan 8.230 nan 0.000 0.423 138 V N 3.444 123.360 119.914 0.003 0.000 3.003 138 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 138 V C 0.283 176.379 176.094 0.003 0.000 1.078 138 V CA -0.581 61.721 62.300 0.003 0.000 1.083 138 V CB 1.860 33.684 31.823 0.003 0.000 1.039 138 V HN 0.523 nan 8.190 nan 0.000 0.481 139 V N 0.803 120.719 119.914 0.003 0.000 2.495 139 V HA 0.721 4.841 4.120 -0.000 0.000 0.298 139 V C -0.526 175.569 176.094 0.003 0.000 1.031 139 V CA -0.797 61.505 62.300 0.003 0.000 0.871 139 V CB 1.621 33.446 31.823 0.003 0.000 0.988 139 V HN 0.842 nan 8.190 nan 0.000 0.432 140 E N 3.212 123.414 120.200 0.003 0.000 2.081 140 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 140 E C -0.625 175.977 176.600 0.002 0.000 0.950 140 E CA -0.181 56.220 56.400 0.002 0.000 0.776 140 E CB 0.895 30.596 29.700 0.002 0.000 1.094 140 E HN 0.866 nan 8.360 nan 0.000 0.402 141 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 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683