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 2z4l_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 0.034 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 K N -0.405 120.023 120.400 0.045 0.000 1.956 2 K HA 0.441 4.761 4.320 -0.000 0.000 0.245 2 K C -0.652 175.983 176.600 0.060 0.000 1.015 2 K CA -0.789 55.525 56.287 0.045 0.000 0.864 2 K CB 0.902 33.426 32.500 0.041 0.000 1.570 2 K HN 0.137 nan 8.250 nan 0.000 0.577 3 K N 2.445 122.882 120.400 0.061 0.000 2.294 3 K HA 0.062 4.382 4.320 -0.000 0.000 0.288 3 K C -0.527 176.134 176.600 0.102 0.000 1.072 3 K CA -0.054 56.274 56.287 0.068 0.000 0.960 3 K CB 0.254 32.791 32.500 0.062 0.000 1.043 3 K HN 0.356 nan 8.250 nan 0.000 0.455 4 V N 5.261 125.237 119.914 0.103 0.000 2.450 4 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 4 V C -0.106 176.052 176.094 0.107 0.000 1.019 4 V CA 0.432 62.819 62.300 0.145 0.000 1.062 4 V CB 0.802 32.670 31.823 0.074 0.000 0.979 4 V HN 0.923 nan 8.190 nan 0.000 0.477 5 Q N 5.405 125.318 119.800 0.188 0.000 2.333 5 Q HA 0.731 5.071 4.340 -0.000 0.000 0.266 5 Q C -0.070 175.957 176.000 0.045 0.000 1.053 5 Q CA -0.552 55.329 55.803 0.129 0.000 0.890 5 Q CB 1.918 30.763 28.738 0.179 0.000 1.337 5 Q HN 0.917 nan 8.270 nan 0.000 0.474 6 A N 2.392 125.217 122.820 0.007 0.000 2.496 6 A HA 0.314 4.634 4.320 -0.000 0.000 0.278 6 A C -1.209 176.370 177.584 -0.010 0.000 1.137 6 A CA 0.297 52.294 52.037 -0.067 0.000 0.805 6 A CB -1.004 17.976 19.000 -0.032 0.000 1.077 6 A HN 0.548 nan 8.150 nan 0.000 0.513 7 Y N -0.035 120.221 120.300 -0.073 0.000 2.638 7 Y HA 0.654 5.204 4.550 -0.000 0.000 0.335 7 Y C -0.743 175.091 175.900 -0.110 0.000 1.155 7 Y CA -1.695 56.342 58.100 -0.105 0.000 1.046 7 Y CB 0.819 39.226 38.460 -0.089 0.000 1.303 7 Y HN 0.833 nan 8.280 nan 0.000 0.460 8 V N 0.312 120.327 119.914 0.169 0.000 2.680 8 V HA 0.808 4.928 4.120 -0.000 0.000 0.309 8 V C -0.993 175.157 176.094 0.093 0.000 1.052 8 V CA -1.167 61.162 62.300 0.048 0.000 0.908 8 V CB 1.453 33.210 31.823 -0.111 0.000 1.001 8 V HN 1.028 nan 8.190 nan 0.000 0.431 9 K N 4.657 125.105 120.400 0.080 0.000 2.259 9 K HA 0.931 5.251 4.320 -0.000 0.000 0.252 9 K C -1.374 175.213 176.600 -0.021 0.000 0.936 9 K CA -0.855 55.461 56.287 0.047 0.000 0.810 9 K CB 2.112 34.682 32.500 0.117 0.000 1.143 9 K HN 0.924 nan 8.250 nan 0.000 0.427 10 L N -1.697 119.500 121.223 -0.043 0.000 2.724 10 L HA 0.302 4.642 4.340 -0.000 0.000 0.258 10 L C -1.567 175.275 176.870 -0.047 0.000 0.967 10 L CA -0.929 53.878 54.840 -0.055 0.000 0.891 10 L CB 1.662 43.663 42.059 -0.096 0.000 1.456 10 L HN 0.794 nan 8.230 nan 0.000 0.416 11 Q N 1.481 121.262 119.800 -0.032 0.000 2.400 11 Q HA 0.742 5.082 4.340 -0.000 0.000 0.255 11 Q C -0.681 175.302 176.000 -0.029 0.000 1.008 11 Q CA -0.838 54.958 55.803 -0.011 0.000 0.841 11 Q CB 1.967 30.714 28.738 0.014 0.000 1.220 11 Q HN 0.776 nan 8.270 nan 0.000 0.474 12 V N -0.218 119.656 119.914 -0.066 0.000 2.769 12 V HA 0.907 5.027 4.120 -0.000 0.000 0.312 12 V C 0.465 176.602 176.094 0.072 0.000 1.058 12 V CA -0.801 61.458 62.300 -0.069 0.000 0.952 12 V CB 1.126 32.798 31.823 -0.251 0.000 1.019 12 V HN 0.923 nan 8.190 nan 0.000 0.445 13 A N 2.534 125.405 122.820 0.086 0.000 2.567 13 A HA 0.551 4.871 4.320 -0.000 0.000 0.236 13 A C 1.626 179.353 177.584 0.238 0.000 1.088 13 A CA 0.633 52.745 52.037 0.124 0.000 0.776 13 A CB -0.393 18.653 19.000 0.077 0.000 1.033 13 A HN 2.045 nan 8.150 nan 0.000 0.513 14 A N 1.337 124.247 122.820 0.149 0.000 1.830 14 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 14 A C 1.624 179.234 177.584 0.044 0.000 1.218 14 A CA 1.696 53.787 52.037 0.089 0.000 0.628 14 A CB -1.225 17.788 19.000 0.022 0.000 0.860 14 A HN 1.908 nan 8.150 nan 0.000 0.454 15 G N -0.675 108.135 108.800 0.016 0.000 3.444 15 G HA2 0.518 4.478 3.960 -0.000 0.000 0.315 15 G HA3 0.518 4.478 3.960 -0.000 0.000 0.315 15 G C -0.505 174.413 174.900 0.030 0.000 1.079 15 G CA 0.072 45.169 45.100 -0.005 0.000 1.500 15 G HN 0.558 nan 8.290 nan 0.000 0.518 16 M N 1.349 120.993 119.600 0.073 0.000 2.439 16 M HA 0.519 4.999 4.480 -0.000 0.000 0.281 16 M C -1.819 174.520 176.300 0.065 0.000 1.011 16 M CA -0.246 55.086 55.300 0.054 0.000 0.869 16 M CB 1.219 33.842 32.600 0.039 0.000 1.922 16 M HN 0.801 nan 8.290 nan 0.000 0.530 17 A N 3.116 125.954 122.820 0.030 0.000 2.511 17 A HA 0.768 5.088 4.320 -0.000 0.000 0.293 17 A C -0.080 177.505 177.584 0.001 0.000 1.098 17 A CA 0.355 52.393 52.037 0.002 0.000 0.643 17 A CB 1.267 20.244 19.000 -0.039 0.000 1.302 17 A HN 1.564 nan 8.150 nan 0.000 0.446 18 N N -2.092 116.608 118.700 0.000 0.000 2.940 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 18 N C -2.254 173.258 175.510 0.004 0.000 1.042 18 N CA 1.291 54.347 53.050 0.010 0.000 1.014 18 N CB -1.486 37.009 38.487 0.014 0.000 0.981 18 N HN 0.702 nan 8.380 nan 0.000 0.565 19 P HA 0.105 nan 4.420 nan 0.000 0.268 19 P C 0.650 177.945 177.300 -0.009 0.000 1.204 19 P CA 0.294 63.392 63.100 -0.003 0.000 0.768 19 P CB 1.593 33.291 31.700 -0.004 0.000 0.842 20 S N 3.847 119.542 115.700 -0.009 0.000 2.351 20 S HA -0.089 4.381 4.470 -0.000 0.000 0.220 20 S C -0.747 173.842 174.600 -0.019 0.000 1.035 20 S CA 1.836 60.028 58.200 -0.013 0.000 1.031 20 S CB -1.661 61.533 63.200 -0.010 0.000 0.928 20 S HN 0.366 nan 8.310 nan 0.000 0.433 21 P HA -0.039 nan 4.420 nan 0.000 0.213 21 P C -1.415 175.871 177.300 -0.023 0.000 1.170 21 P CA 1.900 64.990 63.100 -0.018 0.000 0.902 21 P CB -0.982 30.711 31.700 -0.013 0.000 0.789 22 P HA -0.125 nan 4.420 nan 0.000 0.211 22 P C 1.366 178.642 177.300 -0.039 0.000 1.179 22 P CA 1.456 64.540 63.100 -0.026 0.000 0.910 22 P CB -0.530 31.158 31.700 -0.020 0.000 0.785 23 V N -5.287 114.605 119.914 -0.038 0.000 6.292 23 V HA 0.670 4.790 4.120 -0.000 0.000 0.171 23 V C 1.661 177.724 176.094 -0.052 0.000 1.422 23 V CA 0.250 62.518 62.300 -0.053 0.000 1.121 23 V CB -0.980 30.822 31.823 -0.037 0.000 2.044 23 V HN 0.400 nan 8.190 nan 0.000 0.328 24 G N 0.702 109.475 108.800 -0.045 0.000 2.704 24 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.344 24 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.344 24 G C -0.625 174.241 174.900 -0.056 0.000 1.200 24 G CA 1.209 46.285 45.100 -0.040 0.000 0.962 24 G HN 0.668 nan 8.290 nan 0.000 0.552 25 P HA -0.064 nan 4.420 nan 0.000 0.217 25 P C 2.211 179.473 177.300 -0.063 0.000 1.148 25 P CA 3.145 66.218 63.100 -0.046 0.000 0.834 25 P CB -0.403 31.276 31.700 -0.035 0.000 0.783 26 A N 0.247 123.024 122.820 -0.072 0.000 1.852 26 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 26 A C 2.078 179.594 177.584 -0.114 0.000 1.215 26 A CA 2.465 54.449 52.037 -0.087 0.000 0.641 26 A CB -1.774 17.169 19.000 -0.094 0.000 0.838 26 A HN 0.327 nan 8.150 nan 0.000 0.450 27 L N -2.971 118.158 121.223 -0.157 0.000 2.529 27 L HA 0.360 4.700 4.340 -0.000 0.000 0.223 27 L C 2.101 178.871 176.870 -0.167 0.000 1.113 27 L CA 0.933 55.649 54.840 -0.206 0.000 0.861 27 L CB -0.832 41.016 42.059 -0.352 0.000 1.012 27 L HN 0.271 nan 8.230 nan 0.000 0.461 28 G N 0.253 108.980 108.800 -0.121 0.000 2.432 28 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 28 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 28 G C 1.494 176.358 174.900 -0.060 0.000 1.135 28 G CA 0.444 45.496 45.100 -0.080 0.000 0.767 28 G HN 0.383 nan 8.290 nan 0.000 0.550 29 Q N 0.176 119.938 119.800 -0.063 0.000 2.124 29 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 29 Q C 2.570 178.541 176.000 -0.048 0.000 0.977 29 Q CA 0.892 56.666 55.803 -0.049 0.000 0.850 29 Q CB -0.402 28.305 28.738 -0.051 0.000 0.901 29 Q HN 0.458 nan 8.270 nan 0.000 0.429 30 Q N -0.609 119.151 119.800 -0.067 0.000 2.364 30 Q HA -0.031 4.309 4.340 -0.000 0.000 0.207 30 Q C 0.850 176.830 176.000 -0.033 0.000 0.970 30 Q CA 1.181 56.948 55.803 -0.060 0.000 0.888 30 Q CB 0.108 28.790 28.738 -0.092 0.000 0.951 30 Q HN 0.626 nan 8.270 nan 0.000 0.469 31 G N 0.006 108.788 108.800 -0.030 0.000 2.131 31 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.201 31 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.201 31 G C 0.075 174.993 174.900 0.030 0.000 1.000 31 G CA 0.107 45.211 45.100 0.005 0.000 0.680 31 G HN 0.165 nan 8.290 nan 0.000 0.514 32 V N 0.846 120.743 119.914 -0.028 0.000 2.881 32 V HA 0.264 4.384 4.120 -0.000 0.000 0.303 32 V C 0.686 176.819 176.094 0.064 0.000 1.070 32 V CA -0.552 61.722 62.300 -0.043 0.000 1.074 32 V CB 1.244 32.847 31.823 -0.368 0.000 1.012 32 V HN 0.369 nan 8.190 nan 0.000 0.482 33 N N 3.860 122.748 118.700 0.314 0.000 2.868 33 N HA 0.200 4.940 4.740 -0.000 0.000 0.252 33 N C 1.024 176.690 175.510 0.260 0.000 1.130 33 N CA -0.334 52.905 53.050 0.314 0.000 1.026 33 N CB 1.012 39.731 38.487 0.388 0.000 1.335 33 N HN 0.488 nan 8.380 nan 0.000 0.516 34 I N 1.047 121.679 120.570 0.104 0.000 2.113 34 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 34 I C 2.442 178.647 176.117 0.147 0.000 1.064 34 I CA 1.370 62.724 61.300 0.090 0.000 1.320 34 I CB -0.628 37.395 38.000 0.038 0.000 1.028 34 I HN 0.469 nan 8.210 nan 0.000 0.406 35 M N 0.768 120.442 119.600 0.124 0.000 2.082 35 M HA -0.267 4.213 4.480 -0.000 0.000 0.258 35 M C 2.231 178.618 176.300 0.144 0.000 1.069 35 M CA 2.010 57.374 55.300 0.108 0.000 1.102 35 M CB -0.834 31.816 32.600 0.084 0.000 1.336 35 M HN 0.370 nan 8.290 nan 0.000 0.404 36 E N -1.023 119.306 120.200 0.215 0.000 2.047 36 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 36 E C 1.990 178.793 176.600 0.338 0.000 0.987 36 E CA 1.381 57.929 56.400 0.247 0.000 0.799 36 E CB -0.382 29.462 29.700 0.239 0.000 0.752 36 E HN 0.467 nan 8.360 nan 0.000 0.449 37 F N 1.952 122.085 119.950 0.305 0.000 2.075 37 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 37 F C 2.642 178.455 175.800 0.021 0.000 1.113 37 F CA 1.632 59.700 58.000 0.113 0.000 1.218 37 F CB -0.960 37.896 39.000 -0.240 0.000 0.984 37 F HN 0.389 nan 8.300 nan 0.000 0.472 38 C N 0.597 119.854 119.300 -0.072 0.000 2.398 38 C HA -0.230 4.230 4.460 -0.000 0.000 0.276 38 C C 2.693 177.631 174.990 -0.088 0.000 1.222 38 C CA 1.592 60.527 59.018 -0.139 0.000 1.746 38 C CB -1.761 25.971 27.740 -0.013 0.000 2.039 38 C HN 0.614 nan 8.230 nan 0.000 0.470 39 K N 1.465 121.858 120.400 -0.011 0.000 2.167 39 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 39 K C 2.330 178.944 176.600 0.022 0.000 1.052 39 K CA 1.192 57.486 56.287 0.011 0.000 0.956 39 K CB -0.348 32.175 32.500 0.038 0.000 0.735 39 K HN 0.560 nan 8.250 nan 0.000 0.451 40 A N 0.763 123.618 122.820 0.059 0.000 1.897 40 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 40 A C 1.925 179.623 177.584 0.191 0.000 1.181 40 A CA 1.014 53.157 52.037 0.178 0.000 0.620 40 A CB -0.705 18.509 19.000 0.357 0.000 0.821 40 A HN 0.465 nan 8.150 nan 0.000 0.443 41 F N 1.797 121.572 119.950 -0.292 0.000 2.031 41 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 41 F C 2.039 177.772 175.800 -0.111 0.000 1.133 41 F CA 2.128 59.935 58.000 -0.323 0.000 1.188 41 F CB -0.494 37.889 39.000 -1.030 0.000 0.974 41 F HN 0.217 nan 8.300 nan 0.000 0.473 42 N N 1.059 119.631 118.700 -0.213 0.000 2.247 42 N HA -0.231 4.509 4.740 -0.000 0.000 0.189 42 N C 1.930 177.324 175.510 -0.193 0.000 1.009 42 N CA 1.292 54.202 53.050 -0.232 0.000 0.872 42 N CB -0.824 37.625 38.487 -0.064 0.000 0.980 42 N HN 0.477 nan 8.380 nan 0.000 0.436 43 A N 1.425 124.178 122.820 -0.111 0.000 1.849 43 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 43 A C 2.209 179.739 177.584 -0.090 0.000 1.202 43 A CA 1.856 53.856 52.037 -0.062 0.000 0.629 43 A CB -0.550 18.450 19.000 0.001 0.000 0.834 43 A HN 0.308 nan 8.150 nan 0.000 0.447 44 K N -1.357 118.982 120.400 -0.102 0.000 2.305 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 44 K C 1.777 178.268 176.600 -0.182 0.000 1.047 44 K CA 1.233 57.454 56.287 -0.109 0.000 0.976 44 K CB -0.132 32.324 32.500 -0.072 0.000 0.765 44 K HN 0.472 nan 8.250 nan 0.000 0.474 45 T N 1.681 116.030 114.554 -0.342 0.000 2.833 45 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 45 T C 1.031 175.601 174.700 -0.217 0.000 1.054 45 T CA 1.378 63.235 62.100 -0.405 0.000 1.135 45 T CB -0.208 68.172 68.868 -0.813 0.000 0.869 45 T HN 0.303 nan 8.240 nan 0.000 0.466 46 D N 0.898 121.195 120.400 -0.173 0.000 2.117 46 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 46 D C 2.373 178.627 176.300 -0.076 0.000 0.987 46 D CA 1.129 55.068 54.000 -0.102 0.000 0.829 46 D CB -0.337 40.415 40.800 -0.079 0.000 0.961 46 D HN 0.328 nan 8.370 nan 0.000 0.460 47 S N 0.117 115.771 115.700 -0.076 0.000 2.355 47 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 47 S C 2.229 176.798 174.600 -0.052 0.000 1.031 47 S CA 0.519 58.686 58.200 -0.055 0.000 0.993 47 S CB -0.245 62.925 63.200 -0.051 0.000 0.859 47 S HN 0.147 nan 8.310 nan 0.000 0.453 48 I N 1.424 121.955 120.570 -0.065 0.000 2.091 48 I HA -0.134 4.036 4.170 -0.000 0.000 0.239 48 I C 0.573 176.667 176.117 -0.038 0.000 1.061 48 I CA 1.444 62.713 61.300 -0.050 0.000 1.317 48 I CB -0.246 37.718 38.000 -0.059 0.000 1.031 48 I HN 0.572 nan 8.210 nan 0.000 0.401 49 E N 0.079 120.250 120.200 -0.048 0.000 2.935 49 E HA 0.293 4.643 4.350 -0.000 0.000 0.321 49 E C -1.426 175.155 176.600 -0.033 0.000 1.070 49 E CA -0.782 55.600 56.400 -0.030 0.000 0.882 49 E CB 0.807 30.499 29.700 -0.012 0.000 1.224 49 E HN 0.045 nan 8.360 nan 0.000 0.445 50 K N 0.567 120.952 120.400 -0.025 0.000 2.156 50 K HA 0.662 4.982 4.320 -0.000 0.000 0.250 50 K C 0.728 177.327 176.600 -0.002 0.000 0.955 50 K CA -0.222 56.054 56.287 -0.019 0.000 0.855 50 K CB 1.689 34.175 32.500 -0.022 0.000 1.101 50 K HN 0.894 nan 8.250 nan 0.000 0.434 51 G N 0.818 109.622 108.800 0.008 0.000 2.225 51 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 51 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 51 G C -0.465 174.448 174.900 0.022 0.000 0.988 51 G CA -0.223 44.885 45.100 0.014 0.000 0.625 51 G HN 0.312 nan 8.290 nan 0.000 0.527 52 L N 1.636 122.875 121.223 0.027 0.000 2.319 52 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 52 L C -2.252 174.654 176.870 0.059 0.000 1.005 52 L CA -2.013 52.848 54.840 0.036 0.000 0.828 52 L CB 1.737 43.813 42.059 0.029 0.000 1.227 52 L HN -0.189 nan 8.230 nan 0.000 0.415 53 P HA 0.153 nan 4.420 nan 0.000 0.261 53 P C -0.676 176.684 177.300 0.100 0.000 1.203 53 P CA 0.469 63.619 63.100 0.082 0.000 0.767 53 P CB 0.227 31.960 31.700 0.054 0.000 0.785 54 I N 6.702 127.370 120.570 0.164 0.000 2.362 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 54 I C -2.065 174.166 176.117 0.188 0.000 0.994 54 I CA -2.835 58.576 61.300 0.184 0.000 1.158 54 I CB 2.261 40.402 38.000 0.236 0.000 1.315 54 I HN 0.122 nan 8.210 nan 0.000 0.451 55 P HA 0.114 nan 4.420 nan 0.000 0.282 55 P C -0.769 176.604 177.300 0.122 0.000 1.262 55 P CA -0.032 63.119 63.100 0.085 0.000 0.773 55 P CB 2.125 33.860 31.700 0.058 0.000 0.879 56 V N 4.845 124.818 119.914 0.098 0.000 2.769 56 V HA 0.362 4.482 4.120 -0.000 0.000 0.312 56 V C -0.695 175.439 176.094 0.067 0.000 1.061 56 V CA -0.942 61.459 62.300 0.168 0.000 0.931 56 V CB 2.540 34.549 31.823 0.309 0.000 1.010 56 V HN 0.209 nan 8.190 nan 0.000 0.433 57 V N 7.655 127.607 119.914 0.064 0.000 2.294 57 V HA 0.422 4.542 4.120 -0.000 0.000 0.272 57 V C -0.160 175.899 176.094 -0.058 0.000 1.027 57 V CA -0.417 61.843 62.300 -0.067 0.000 0.823 57 V CB 0.861 32.549 31.823 -0.226 0.000 1.030 57 V HN 0.679 nan 8.190 nan 0.000 0.457 58 I N 4.223 124.718 120.570 -0.126 0.000 2.396 58 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 58 I C 0.843 176.899 176.117 -0.101 0.000 1.056 58 I CA 0.821 62.004 61.300 -0.196 0.000 1.365 58 I CB 1.171 38.802 38.000 -0.615 0.000 1.407 58 I HN 0.483 nan 8.210 nan 0.000 0.509 59 T N 6.163 120.681 114.554 -0.060 0.000 2.821 59 T HA 0.454 4.804 4.350 -0.000 0.000 0.307 59 T C -0.021 174.502 174.700 -0.295 0.000 1.034 59 T CA -0.482 61.554 62.100 -0.106 0.000 0.953 59 T CB 0.627 69.412 68.868 -0.138 0.000 0.968 59 T HN 0.174 nan 8.240 nan 0.000 0.462 60 V N 4.347 124.136 119.914 -0.208 0.000 2.686 60 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 60 V C -0.508 175.422 176.094 -0.274 0.000 1.057 60 V CA -0.666 61.515 62.300 -0.198 0.000 1.012 60 V CB 0.504 32.296 31.823 -0.050 0.000 1.006 60 V HN 0.697 nan 8.190 nan 0.000 0.477 61 Y N 1.252 121.623 120.300 0.118 0.000 2.618 61 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 61 Y C 1.390 177.326 175.900 0.059 0.000 1.168 61 Y CA -0.393 57.754 58.100 0.078 0.000 1.269 61 Y CB 0.795 39.294 38.460 0.064 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.328 122.633 122.820 0.236 0.000 2.019 62 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 62 A C 1.057 178.711 177.584 0.116 0.000 1.164 62 A CA 1.722 53.837 52.037 0.130 0.000 0.644 62 A CB -0.687 18.369 19.000 0.092 0.000 0.805 62 A HN 0.779 nan 8.150 nan 0.000 0.449 63 D N 0.044 120.531 120.400 0.145 0.000 2.346 63 D HA 0.078 4.718 4.640 -0.000 0.000 0.248 63 D C 0.714 177.091 176.300 0.128 0.000 1.173 63 D CA 0.686 54.751 54.000 0.109 0.000 0.878 63 D CB -0.200 40.653 40.800 0.088 0.000 0.919 63 D HN 0.577 nan 8.370 nan 0.000 0.513 64 R N -0.974 119.609 120.500 0.137 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.272 176.684 176.300 0.187 0.000 1.238 64 R CA 1.037 57.218 56.100 0.134 0.000 0.937 64 R CB -3.006 27.352 30.300 0.097 0.000 1.340 64 R HN 0.139 nan 8.270 nan 0.000 0.552 65 S N -0.656 115.169 115.700 0.208 0.000 2.652 65 S HA 0.795 5.265 4.470 -0.000 0.000 0.267 65 S C -0.022 174.714 174.600 0.227 0.000 1.201 65 S CA -0.071 58.227 58.200 0.162 0.000 0.996 65 S CB 0.367 63.673 63.200 0.176 0.000 1.054 65 S HN 0.761 nan 8.310 nan 0.000 0.561 66 F N -1.707 118.321 119.950 0.130 0.000 2.807 66 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 66 F C -0.684 175.200 175.800 0.141 0.000 1.162 66 F CA -0.791 57.171 58.000 -0.063 0.000 0.910 66 F CB 1.204 40.139 39.000 -0.109 0.000 1.314 66 F HN 0.575 nan 8.300 nan 0.000 0.454 67 T N 0.862 115.652 114.554 0.394 0.000 2.865 67 T HA 0.869 5.219 4.350 -0.000 0.000 0.294 67 T C -2.092 172.947 174.700 0.565 0.000 1.119 67 T CA -0.569 61.805 62.100 0.455 0.000 1.007 67 T CB 1.533 70.559 68.868 0.263 0.000 1.225 67 T HN 1.301 nan 8.240 nan 0.000 0.515 68 F N -0.031 120.042 119.950 0.206 0.000 2.672 68 F HA 0.728 5.255 4.527 0.000 0.000 0.311 68 F C -1.852 174.035 175.800 0.146 0.000 1.113 68 F CA -1.329 56.768 58.000 0.161 0.000 0.996 68 F CB 0.524 39.703 39.000 0.298 0.000 1.286 68 F HN 0.316 nan 8.300 nan 0.000 0.441 69 V N 1.938 121.924 119.914 0.119 0.000 2.370 69 V HA 0.493 4.613 4.120 -0.000 0.000 0.283 69 V C -0.191 175.986 176.094 0.139 0.000 1.023 69 V CA -0.504 61.817 62.300 0.034 0.000 0.857 69 V CB 1.581 33.402 31.823 -0.004 0.000 0.985 69 V HN 0.916 nan 8.190 nan 0.000 0.443 70 T N 6.342 120.976 114.554 0.132 0.000 2.727 70 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 70 T C 0.220 174.985 174.700 0.107 0.000 0.942 70 T CA -0.313 61.905 62.100 0.196 0.000 0.997 70 T CB 0.401 69.384 68.868 0.192 0.000 0.917 70 T HN 0.576 nan 8.240 nan 0.000 0.487 71 K N 1.445 121.910 120.400 0.108 0.000 2.632 71 K HA 0.532 4.852 4.320 -0.000 0.000 0.267 71 K C 0.966 177.606 176.600 0.068 0.000 1.028 71 K CA -0.895 55.432 56.287 0.067 0.000 1.045 71 K CB 0.399 32.931 32.500 0.053 0.000 1.400 71 K HN 0.612 nan 8.250 nan 0.000 0.522 72 T N 0.038 114.622 114.554 0.049 0.000 2.899 72 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 72 T C -2.336 172.394 174.700 0.050 0.000 1.004 72 T CA -1.786 60.340 62.100 0.044 0.000 1.043 72 T CB 0.976 69.862 68.868 0.030 0.000 1.013 72 T HN 0.270 nan 8.240 nan 0.000 0.518 73 P HA 0.245 nan 4.420 nan 0.000 0.269 73 P C -2.618 174.704 177.300 0.037 0.000 1.209 73 P CA -1.281 61.849 63.100 0.049 0.000 0.776 73 P CB -0.765 30.961 31.700 0.044 0.000 0.876 74 P HA -0.096 nan 4.420 nan 0.000 0.269 74 P C 0.823 178.137 177.300 0.023 0.000 1.205 74 P CA 0.490 63.607 63.100 0.028 0.000 0.780 74 P CB 0.096 31.812 31.700 0.026 0.000 0.858 75 A N 2.398 125.229 122.820 0.019 0.000 2.014 75 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 75 A C 2.063 179.655 177.584 0.014 0.000 1.163 75 A CA 1.786 53.833 52.037 0.016 0.000 0.652 75 A CB -1.433 17.576 19.000 0.014 0.000 0.808 75 A HN 0.548 nan 8.150 nan 0.000 0.449 76 A N 0.112 122.941 122.820 0.014 0.000 1.898 76 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 76 A C 2.314 179.906 177.584 0.013 0.000 1.181 76 A CA 1.992 54.036 52.037 0.012 0.000 0.620 76 A CB -1.172 17.835 19.000 0.012 0.000 0.819 76 A HN 1.085 nan 8.150 nan 0.000 0.442 77 V N -1.821 118.103 119.914 0.016 0.000 2.427 77 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 77 V C 2.253 178.357 176.094 0.016 0.000 1.051 77 V CA 1.848 64.158 62.300 0.017 0.000 1.048 77 V CB -1.019 30.817 31.823 0.022 0.000 0.666 77 V HN 0.431 nan 8.190 nan 0.000 0.456 78 L N -0.554 120.679 121.223 0.016 0.000 2.141 78 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 78 L C 2.665 179.542 176.870 0.012 0.000 1.094 78 L CA 1.426 56.274 54.840 0.015 0.000 0.763 78 L CB -0.426 41.642 42.059 0.015 0.000 0.908 78 L HN 0.320 nan 8.230 nan 0.000 0.437 79 L N -0.634 120.595 121.223 0.011 0.000 2.179 79 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 79 L C 2.548 179.423 176.870 0.008 0.000 1.096 79 L CA 1.002 55.847 54.840 0.009 0.000 0.779 79 L CB -0.320 41.745 42.059 0.009 0.000 0.922 79 L HN 0.207 nan 8.230 nan 0.000 0.443 80 K N 0.873 121.278 120.400 0.009 0.000 2.025 80 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 80 K C 2.136 178.741 176.600 0.008 0.000 1.049 80 K CA 1.737 58.029 56.287 0.008 0.000 0.933 80 K CB -0.059 32.447 32.500 0.009 0.000 0.714 80 K HN 0.366 nan 8.250 nan 0.000 0.438 81 K N 0.612 121.017 120.400 0.009 0.000 2.062 81 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 81 K C 2.175 178.779 176.600 0.007 0.000 1.051 81 K CA 1.278 57.570 56.287 0.009 0.000 0.941 81 K CB -0.249 32.257 32.500 0.010 0.000 0.719 81 K HN 0.009 nan 8.250 nan 0.000 0.440 82 A N 1.554 124.379 122.820 0.007 0.000 1.933 82 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 82 A C 2.439 180.027 177.584 0.005 0.000 1.175 82 A CA 1.671 53.712 52.037 0.006 0.000 0.628 82 A CB -0.803 18.201 19.000 0.007 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.444 83 A N -2.092 120.731 122.820 0.006 0.000 2.123 83 A HA 0.388 4.708 4.320 -0.000 0.000 0.214 83 A C 1.950 179.537 177.584 0.005 0.000 1.152 83 A CA 1.334 53.374 52.037 0.005 0.000 0.728 83 A CB -0.815 18.189 19.000 0.005 0.000 0.814 83 A HN 1.896 nan 8.150 nan 0.000 0.464 84 G N -0.503 108.300 108.800 0.005 0.000 2.143 84 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.249 84 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.249 84 G C 0.285 175.187 174.900 0.005 0.000 0.981 84 G CA 0.423 45.526 45.100 0.005 0.000 0.665 84 G HN 1.282 nan 8.290 nan 0.000 0.528 85 I N -3.503 117.070 120.570 0.005 0.000 2.918 85 I HA 0.741 4.911 4.170 -0.000 0.000 0.316 85 I C 1.155 177.275 176.117 0.006 0.000 1.001 85 I CA -1.202 60.101 61.300 0.005 0.000 1.142 85 I CB 1.082 39.084 38.000 0.005 0.000 1.356 85 I HN -0.105 nan 8.210 nan 0.000 0.524 86 K N 1.215 121.618 120.400 0.005 0.000 2.214 86 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 86 K C 0.394 176.997 176.600 0.006 0.000 1.049 86 K CA 0.439 56.729 56.287 0.006 0.000 0.978 86 K CB 0.305 32.808 32.500 0.005 0.000 0.842 86 K HN 0.687 nan 8.250 nan 0.000 0.474 87 S N -0.622 115.081 115.700 0.005 0.000 2.745 87 S HA 0.502 4.972 4.470 -0.000 0.000 0.306 87 S C 0.166 174.769 174.600 0.004 0.000 1.137 87 S CA -0.865 57.337 58.200 0.005 0.000 0.900 87 S CB 1.674 64.876 63.200 0.004 0.000 1.176 87 S HN 0.322 nan 8.310 nan 0.000 0.520 88 G N 0.498 109.301 108.800 0.004 0.000 2.486 88 G HA2 0.281 4.241 3.960 -0.000 0.000 0.272 88 G HA3 0.281 4.241 3.960 -0.000 0.000 0.272 88 G C 1.007 175.909 174.900 0.003 0.000 1.426 88 G CA 0.347 45.449 45.100 0.004 0.000 1.058 88 G HN 0.590 nan 8.290 nan 0.000 0.531 89 S N -2.019 113.682 115.700 0.003 0.000 2.439 89 S HA 0.232 4.702 4.470 -0.000 0.000 0.224 89 S C 2.064 176.666 174.600 0.002 0.000 1.029 89 S CA 1.385 59.587 58.200 0.003 0.000 0.946 89 S CB -0.547 62.655 63.200 0.003 0.000 0.797 89 S HN 2.101 nan 8.310 nan 0.000 0.504 90 G N 1.779 110.580 108.800 0.002 0.000 2.417 90 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.233 90 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.233 90 G C 0.319 175.219 174.900 0.001 0.000 1.103 90 G CA 0.572 45.673 45.100 0.001 0.000 0.647 90 G HN 0.814 nan 8.290 nan 0.000 0.512 91 K N 0.254 120.655 120.400 0.001 0.000 3.146 91 K HA 0.552 4.872 4.320 -0.000 0.000 0.168 91 K C -3.036 173.565 176.600 0.002 0.000 1.075 91 K CA -1.799 54.489 56.287 0.001 0.000 0.843 91 K CB 2.032 34.532 32.500 0.001 0.000 1.002 91 K HN 0.180 nan 8.250 nan 0.000 0.597 92 P HA -0.130 nan 4.420 nan 0.000 0.265 92 P C -0.224 177.077 177.300 0.002 0.000 1.167 92 P CA 0.855 63.956 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 -0.259 118.442 118.700 0.002 0.000 2.624 93 N HA -0.319 4.421 4.740 -0.000 0.000 0.222 93 N C 1.066 176.577 175.510 0.002 0.000 0.908 93 N CA 1.858 54.909 53.050 0.002 0.000 1.919 93 N CB -1.034 37.454 38.487 0.002 0.000 0.893 93 N HN 0.483 nan 8.380 nan 0.000 0.549 94 K N 0.351 120.752 120.400 0.002 0.000 2.001 94 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 94 K C 0.299 176.900 176.600 0.001 0.000 1.048 94 K CA 1.418 57.706 56.287 0.001 0.000 0.932 94 K CB -0.093 32.408 32.500 0.001 0.000 0.715 94 K HN 0.232 nan 8.250 nan 0.000 0.437 95 D N 0.405 120.806 120.400 0.002 0.000 2.629 95 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 95 D C -1.571 174.730 176.300 0.002 0.000 1.126 95 D CA -0.692 53.309 54.000 0.002 0.000 0.852 95 D CB 1.088 41.889 40.800 0.001 0.000 1.335 95 D HN -0.286 nan 8.370 nan 0.000 0.518 96 K N 2.604 123.005 120.400 0.002 0.000 2.276 96 K HA 0.276 4.596 4.320 -0.000 0.000 0.285 96 K C 0.725 177.326 176.600 0.002 0.000 1.062 96 K CA -0.457 55.831 56.287 0.002 0.000 0.918 96 K CB 1.592 34.094 32.500 0.002 0.000 1.055 96 K HN 0.226 nan 8.250 nan 0.000 0.477 97 V N 1.140 121.055 119.914 0.003 0.000 2.725 97 V HA 0.186 4.306 4.120 -0.000 0.000 0.247 97 V C 0.969 177.064 176.094 0.003 0.000 1.058 97 V CA 1.305 63.607 62.300 0.003 0.000 1.080 97 V CB 0.024 31.848 31.823 0.003 0.000 0.713 97 V HN 0.877 nan 8.190 nan 0.000 0.465 98 G N -0.020 108.782 108.800 0.003 0.000 2.645 98 G HA2 0.633 4.593 3.960 -0.000 0.000 0.292 98 G HA3 0.633 4.593 3.960 -0.000 0.000 0.292 98 G C -1.544 173.358 174.900 0.003 0.000 1.415 98 G CA -0.651 44.451 45.100 0.003 0.000 0.785 98 G HN 0.288 nan 8.290 nan 0.000 0.483 99 K N -1.328 119.074 120.400 0.003 0.000 2.512 99 K HA 0.812 5.132 4.320 -0.000 0.000 0.263 99 K C -1.632 174.970 176.600 0.004 0.000 0.966 99 K CA -0.991 55.298 56.287 0.003 0.000 0.851 99 K CB 2.572 35.074 32.500 0.003 0.000 1.395 99 K HN 0.324 nan 8.250 nan 0.000 0.440 100 I N 1.970 122.542 120.570 0.004 0.000 2.569 100 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 100 I C -0.078 176.041 176.117 0.004 0.000 1.088 100 I CA -0.543 60.759 61.300 0.004 0.000 1.047 100 I CB 1.946 39.948 38.000 0.005 0.000 1.237 100 I HN 0.965 nan 8.210 nan 0.000 0.421 101 S N 5.481 121.183 115.700 0.003 0.000 2.576 101 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 101 S C 1.172 175.774 174.600 0.003 0.000 1.339 101 S CA -0.372 57.830 58.200 0.003 0.000 1.039 101 S CB 1.378 64.580 63.200 0.003 0.000 0.902 101 S HN 0.741 nan 8.310 nan 0.000 0.516 102 R N 1.475 121.977 120.500 0.003 0.000 2.200 102 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 102 R C 2.174 178.476 176.300 0.003 0.000 1.127 102 R CA 1.349 57.451 56.100 0.003 0.000 0.989 102 R CB -0.911 29.391 30.300 0.003 0.000 0.869 102 R HN 0.876 nan 8.270 nan 0.000 0.459 103 A N 0.638 123.460 122.820 0.003 0.000 1.877 103 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 103 A C 2.004 179.590 177.584 0.003 0.000 1.186 103 A CA 1.349 53.388 52.037 0.003 0.000 0.620 103 A CB -0.421 18.581 19.000 0.003 0.000 0.822 103 A HN 0.465 nan 8.150 nan 0.000 0.443 104 Q N -0.367 119.435 119.800 0.004 0.000 2.084 104 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 104 Q C 2.094 178.097 176.000 0.005 0.000 0.978 104 Q CA 1.338 57.144 55.803 0.004 0.000 0.844 104 Q CB -0.384 28.356 28.738 0.004 0.000 0.898 104 Q HN 0.684 nan 8.270 nan 0.000 0.426 105 L N 0.574 121.800 121.223 0.005 0.000 2.043 105 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 105 L C 2.692 179.565 176.870 0.005 0.000 1.075 105 L CA 1.563 56.406 54.840 0.005 0.000 0.752 105 L CB -0.545 41.517 42.059 0.005 0.000 0.891 105 L HN 0.361 nan 8.230 nan 0.000 0.432 106 Q N 0.260 120.062 119.800 0.005 0.000 2.050 106 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 106 Q C 2.058 178.061 176.000 0.005 0.000 0.980 106 Q CA 1.738 57.544 55.803 0.005 0.000 0.840 106 Q CB 0.057 28.797 28.738 0.004 0.000 0.898 106 Q HN 0.529 nan 8.270 nan 0.000 0.424 107 E N 0.413 120.616 120.200 0.005 0.000 2.049 107 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 107 E C 2.082 178.686 176.600 0.006 0.000 1.007 107 E CA 1.613 58.016 56.400 0.005 0.000 0.809 107 E CB -0.301 29.402 29.700 0.005 0.000 0.749 107 E HN 0.459 nan 8.360 nan 0.000 0.450 108 I N 1.249 121.823 120.570 0.007 0.000 2.264 108 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 108 I C 2.558 178.681 176.117 0.009 0.000 1.111 108 I CA 0.933 62.238 61.300 0.008 0.000 1.382 108 I CB -0.385 37.621 38.000 0.009 0.000 1.060 108 I HN 0.095 nan 8.210 nan 0.000 0.418 109 A N 0.329 123.153 122.820 0.008 0.000 1.969 109 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 109 A C 2.255 179.844 177.584 0.007 0.000 1.169 109 A CA 1.327 53.369 52.037 0.008 0.000 0.635 109 A CB -0.433 18.571 19.000 0.007 0.000 0.810 109 A HN 0.495 nan 8.150 nan 0.000 0.445 110 Q N -0.905 118.898 119.800 0.006 0.000 2.083 110 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 110 Q C 2.137 178.141 176.000 0.007 0.000 0.969 110 Q CA 1.785 57.591 55.803 0.006 0.000 0.838 110 Q CB -0.470 28.270 28.738 0.005 0.000 0.900 110 Q HN 0.620 nan 8.270 nan 0.000 0.436 111 T N 1.605 116.164 114.554 0.008 0.000 2.708 111 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 111 T C 1.511 176.218 174.700 0.011 0.000 1.037 111 T CA 1.312 63.417 62.100 0.009 0.000 1.146 111 T CB -0.101 68.773 68.868 0.010 0.000 0.865 111 T HN 0.200 nan 8.240 nan 0.000 0.435 112 K N 1.015 121.423 120.400 0.012 0.000 2.487 112 K HA 0.332 4.652 4.320 -0.000 0.000 0.192 112 K C 2.415 179.022 176.600 0.012 0.000 1.027 112 K CA 0.303 56.599 56.287 0.014 0.000 1.054 112 K CB -0.054 32.455 32.500 0.015 0.000 0.824 112 K HN 0.250 nan 8.250 nan 0.000 0.510 113 A N 1.885 124.711 122.820 0.010 0.000 1.958 113 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 113 A C 2.378 179.967 177.584 0.008 0.000 1.178 113 A CA 2.121 54.163 52.037 0.008 0.000 0.642 113 A CB -0.615 18.389 19.000 0.006 0.000 0.816 113 A HN 0.367 nan 8.150 nan 0.000 0.453 114 A N -0.340 122.485 122.820 0.009 0.000 1.902 114 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 114 A C 1.749 179.339 177.584 0.010 0.000 1.181 114 A CA 1.783 53.825 52.037 0.008 0.000 0.623 114 A CB -0.423 18.582 19.000 0.008 0.000 0.818 114 A HN 0.527 nan 8.150 nan 0.000 0.443 115 D N -0.837 119.570 120.400 0.013 0.000 2.333 115 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 115 D C 0.679 176.987 176.300 0.013 0.000 0.984 115 D CA 0.306 54.314 54.000 0.014 0.000 0.873 115 D CB -0.061 40.750 40.800 0.018 0.000 0.935 115 D HN 0.452 nan 8.370 nan 0.000 0.521 116 M N 0.459 120.067 119.600 0.012 0.000 2.241 116 M HA 0.062 4.542 4.480 -0.000 0.000 0.335 116 M C 1.515 177.821 176.300 0.010 0.000 1.122 116 M CA 0.130 55.437 55.300 0.011 0.000 1.164 116 M CB 1.286 33.892 32.600 0.010 0.000 1.459 116 M HN -0.188 nan 8.290 nan 0.000 0.461 117 T N -1.984 112.576 114.554 0.010 0.000 3.060 117 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 117 T C 0.951 175.656 174.700 0.008 0.000 1.079 117 T CA -0.084 62.021 62.100 0.009 0.000 1.013 117 T CB -0.415 68.459 68.868 0.010 0.000 0.975 117 T HN 0.842 nan 8.240 nan 0.000 0.518 118 G N 0.715 109.519 108.800 0.008 0.000 2.224 118 G HA2 0.366 4.326 3.960 -0.000 0.000 0.239 118 G HA3 0.366 4.326 3.960 -0.000 0.000 0.239 118 G C 1.080 175.984 174.900 0.006 0.000 1.240 118 G CA -0.065 45.039 45.100 0.007 0.000 0.896 118 G HN 0.486 nan 8.290 nan 0.000 0.496 119 A N 2.297 125.120 122.820 0.005 0.000 1.929 119 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 119 A C 1.064 178.651 177.584 0.004 0.000 1.176 119 A CA 1.153 53.193 52.037 0.005 0.000 0.628 119 A CB 0.106 19.109 19.000 0.004 0.000 0.816 119 A HN 0.616 nan 8.150 nan 0.000 0.444 120 D N -2.256 118.146 120.400 0.004 0.000 2.533 120 D HA 0.434 5.074 4.640 -0.000 0.000 0.247 120 D C 1.005 177.308 176.300 0.004 0.000 1.056 120 D CA -0.590 53.412 54.000 0.004 0.000 1.054 120 D CB 1.229 42.031 40.800 0.003 0.000 1.400 120 D HN 0.035 nan 8.370 nan 0.000 0.533 121 I N 0.438 121.011 120.570 0.004 0.000 2.286 121 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 121 I C 1.789 177.908 176.117 0.004 0.000 1.115 121 I CA 1.316 62.618 61.300 0.004 0.000 1.392 121 I CB -0.096 37.906 38.000 0.003 0.000 1.065 121 I HN 0.281 nan 8.210 nan 0.000 0.418 122 E N 1.390 121.592 120.200 0.004 0.000 2.077 122 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 122 E C 2.294 178.897 176.600 0.004 0.000 0.989 122 E CA 1.524 57.926 56.400 0.004 0.000 0.800 122 E CB -0.493 29.209 29.700 0.003 0.000 0.746 122 E HN 0.491 nan 8.360 nan 0.000 0.452 123 A N 1.692 124.515 122.820 0.004 0.000 1.851 123 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 123 A C 2.329 179.916 177.584 0.006 0.000 1.195 123 A CA 2.542 54.582 52.037 0.005 0.000 0.622 123 A CB -0.894 18.110 19.000 0.005 0.000 0.831 123 A HN 0.434 nan 8.150 nan 0.000 0.444 124 M N -1.392 118.212 119.600 0.006 0.000 2.149 124 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 124 M C 1.847 178.151 176.300 0.007 0.000 1.064 124 M CA 2.387 57.691 55.300 0.007 0.000 1.102 124 M CB -1.532 31.072 32.600 0.007 0.000 1.369 124 M HN 0.209 nan 8.290 nan 0.000 0.408 125 T N 1.126 115.683 114.554 0.006 0.000 2.746 125 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 125 T C 1.889 176.592 174.700 0.006 0.000 1.039 125 T CA 1.878 63.981 62.100 0.006 0.000 1.142 125 T CB -0.286 68.585 68.868 0.005 0.000 0.866 125 T HN 0.516 nan 8.240 nan 0.000 0.444 126 R N 1.173 121.676 120.500 0.005 0.000 2.105 126 R HA -0.031 4.309 4.340 -0.000 0.000 0.239 126 R C 2.866 179.169 176.300 0.006 0.000 1.135 126 R CA 1.527 57.630 56.100 0.005 0.000 0.967 126 R CB -0.449 29.854 30.300 0.005 0.000 0.861 126 R HN 0.249 nan 8.270 nan 0.000 0.442 127 S N 0.889 116.593 115.700 0.006 0.000 2.368 127 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 127 S C 1.952 176.556 174.600 0.008 0.000 1.030 127 S CA 0.895 59.100 58.200 0.007 0.000 0.999 127 S CB -0.097 63.107 63.200 0.008 0.000 0.844 127 S HN 0.159 nan 8.310 nan 0.000 0.459 128 I N 2.138 122.712 120.570 0.008 0.000 2.361 128 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 128 I C 2.257 178.379 176.117 0.007 0.000 1.133 128 I CA 1.254 62.558 61.300 0.008 0.000 1.413 128 I CB -1.432 36.573 38.000 0.008 0.000 1.073 128 I HN 0.408 nan 8.210 nan 0.000 0.424 129 E N 0.812 121.016 120.200 0.006 0.000 2.110 129 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 129 E C 2.333 178.937 176.600 0.006 0.000 0.988 129 E CA 1.196 57.599 56.400 0.006 0.000 0.804 129 E CB -0.382 29.321 29.700 0.005 0.000 0.745 129 E HN 0.570 nan 8.360 nan 0.000 0.458 130 G N 1.186 109.990 108.800 0.006 0.000 2.450 130 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 130 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 130 G C 1.804 176.707 174.900 0.006 0.000 1.130 130 G CA 1.576 46.679 45.100 0.006 0.000 0.760 130 G HN 0.414 nan 8.290 nan 0.000 0.557 131 T N -0.923 113.636 114.554 0.007 0.000 2.812 131 T HA 0.222 4.572 4.350 -0.000 0.000 0.264 131 T C 2.580 177.284 174.700 0.007 0.000 1.042 131 T CA 1.687 63.792 62.100 0.007 0.000 1.140 131 T CB -0.371 68.503 68.868 0.009 0.000 0.870 131 T HN 0.316 nan 8.240 nan 0.000 0.445 132 A N 2.152 124.976 122.820 0.006 0.000 1.877 132 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 132 A C 2.608 180.195 177.584 0.005 0.000 1.186 132 A CA 1.411 53.451 52.037 0.006 0.000 0.620 132 A CB -0.721 18.282 19.000 0.005 0.000 0.822 132 A HN 0.542 nan 8.150 nan 0.000 0.443 133 R N -0.145 120.358 120.500 0.005 0.000 2.127 133 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 133 R C 2.168 178.471 176.300 0.004 0.000 1.134 133 R CA 1.528 57.630 56.100 0.004 0.000 0.975 133 R CB -0.285 30.018 30.300 0.004 0.000 0.865 133 R HN 0.500 nan 8.270 nan 0.000 0.447 134 S N 0.808 116.511 115.700 0.004 0.000 2.496 134 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 134 S C 1.662 176.265 174.600 0.004 0.000 0.996 134 S CA 0.739 58.941 58.200 0.004 0.000 0.927 134 S CB 0.216 63.419 63.200 0.005 0.000 0.774 134 S HN 0.407 nan 8.310 nan 0.000 0.524 135 M N -0.619 118.983 119.600 0.005 0.000 2.404 135 M HA 0.481 4.961 4.480 -0.000 0.000 0.271 135 M C 0.904 177.207 176.300 0.004 0.000 1.128 135 M CA 0.264 55.567 55.300 0.005 0.000 0.982 135 M CB 0.134 32.737 32.600 0.005 0.000 1.445 135 M HN 0.141 nan 8.290 nan 0.000 0.495 136 G N 2.429 111.231 108.800 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 -0.420 174.482 174.900 0.003 0.000 1.042 136 G CA 0.059 45.161 45.100 0.003 0.000 0.791 136 G HN 0.556 nan 8.290 nan 0.000 0.502 137 L N 0.707 121.933 121.223 0.004 0.000 2.295 137 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 137 L C 0.701 177.574 176.870 0.004 0.000 1.018 137 L CA -1.104 53.738 54.840 0.004 0.000 0.841 137 L CB 1.619 43.681 42.059 0.005 0.000 1.218 137 L HN -0.036 nan 8.230 nan 0.000 0.424 138 V N 3.483 123.399 119.914 0.003 0.000 3.003 138 V HA 0.262 4.382 4.120 -0.000 0.000 0.305 138 V C 0.255 176.351 176.094 0.003 0.000 1.078 138 V CA -0.587 61.715 62.300 0.003 0.000 1.083 138 V CB 1.895 33.719 31.823 0.003 0.000 1.039 138 V HN 0.526 nan 8.190 nan 0.000 0.481 139 V N 0.709 120.625 119.914 0.003 0.000 2.495 139 V HA 0.716 4.836 4.120 -0.000 0.000 0.298 139 V C -0.548 175.548 176.094 0.003 0.000 1.031 139 V CA -0.802 61.500 62.300 0.003 0.000 0.871 139 V CB 1.614 33.439 31.823 0.004 0.000 0.988 139 V HN 0.840 nan 8.190 nan 0.000 0.432 140 E N 3.248 123.449 120.200 0.003 0.000 2.081 140 E HA 0.422 4.772 4.350 -0.000 0.000 0.281 140 E C -0.596 176.006 176.600 0.002 0.000 0.986 140 E CA -0.160 56.242 56.400 0.002 0.000 0.796 140 E CB 0.895 30.596 29.700 0.002 0.000 1.085 140 E HN 0.864 nan 8.360 nan 0.000 0.398 141 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