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 3ofr_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 0.031 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 K N 0.858 121.283 120.400 0.041 0.000 4.643 2 K HA 0.654 4.974 4.320 -0.000 0.000 0.226 2 K C 0.769 177.399 176.600 0.050 0.000 1.147 2 K CA 0.307 56.618 56.287 0.041 0.000 1.941 2 K CB 0.117 32.641 32.500 0.040 0.000 2.803 2 K HN 0.415 nan 8.250 nan 0.000 0.590 3 K N -0.979 119.463 120.400 0.069 0.000 1.667 3 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 3 K C -1.022 175.678 176.600 0.166 0.000 0.799 3 K CA -0.374 55.971 56.287 0.097 0.000 0.408 3 K CB 0.213 32.747 32.500 0.057 0.000 2.856 3 K HN 0.009 nan 8.250 nan 0.000 1.006 4 V N 3.032 123.006 119.914 0.100 0.000 2.508 4 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 4 V C 1.176 177.188 176.094 -0.136 0.000 1.041 4 V CA 0.689 62.978 62.300 -0.018 0.000 1.016 4 V CB 1.173 32.950 31.823 -0.077 0.000 0.984 4 V HN 0.705 nan 8.190 nan 0.000 0.478 5 Q N 3.934 123.567 119.800 -0.279 0.000 2.546 5 Q HA 0.586 4.926 4.340 -0.000 0.000 0.226 5 Q C 0.087 175.884 176.000 -0.337 0.000 0.769 5 Q CA 0.684 56.328 55.803 -0.265 0.000 0.954 5 Q CB 1.385 29.983 28.738 -0.233 0.000 1.319 5 Q HN 0.882 nan 8.270 nan 0.000 0.534 6 A N 0.191 122.729 122.820 -0.469 0.000 2.541 6 A HA 0.521 4.841 4.320 -0.000 0.000 0.312 6 A C -2.013 175.404 177.584 -0.279 0.000 1.025 6 A CA -0.251 51.554 52.037 -0.386 0.000 0.887 6 A CB 0.079 18.980 19.000 -0.166 0.000 1.189 6 A HN 0.524 nan 8.150 nan 0.000 0.377 7 Y N -1.270 119.032 120.300 0.004 0.000 2.673 7 Y HA 0.608 5.158 4.550 -0.000 0.000 0.357 7 Y C -0.615 175.297 175.900 0.020 0.000 1.211 7 Y CA -0.827 57.292 58.100 0.031 0.000 1.307 7 Y CB -0.262 38.231 38.460 0.055 0.000 1.384 7 Y HN 1.982 nan 8.280 nan 0.000 0.499 8 V N -0.885 119.183 119.914 0.257 0.000 3.089 8 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 8 V C -1.600 174.575 176.094 0.136 0.000 1.433 8 V CA -1.165 61.235 62.300 0.166 0.000 1.025 8 V CB 2.393 34.260 31.823 0.074 0.000 1.077 8 V HN 1.213 nan 8.190 nan 0.000 0.478 9 K N 1.598 122.047 120.400 0.082 0.000 2.695 9 K HA 0.704 5.024 4.320 -0.000 0.000 0.255 9 K C -1.930 174.681 176.600 0.019 0.000 1.016 9 K CA -0.599 55.725 56.287 0.062 0.000 0.928 9 K CB 1.390 33.925 32.500 0.058 0.000 1.235 9 K HN 0.953 nan 8.250 nan 0.000 0.467 10 L N 0.077 121.293 121.223 -0.012 0.000 2.549 10 L HA 0.443 4.783 4.340 -0.000 0.000 0.260 10 L C -1.048 175.748 176.870 -0.123 0.000 1.109 10 L CA -0.428 54.377 54.840 -0.058 0.000 0.900 10 L CB 0.968 42.990 42.059 -0.061 0.000 1.119 10 L HN 0.785 nan 8.230 nan 0.000 0.471 11 Q N 1.501 121.239 119.800 -0.104 0.000 2.832 11 Q HA 0.875 5.215 4.340 -0.000 0.000 0.331 11 Q C -0.147 175.802 176.000 -0.085 0.000 0.833 11 Q CA -0.207 55.509 55.803 -0.144 0.000 0.794 11 Q CB 1.745 30.367 28.738 -0.193 0.000 1.387 11 Q HN 0.251 nan 8.270 nan 0.000 0.508 12 V N -4.564 115.302 119.914 -0.081 0.000 3.658 12 V HA 0.935 5.055 4.120 -0.000 0.000 0.197 12 V C 0.295 176.382 176.094 -0.011 0.000 1.295 12 V CA 0.398 62.674 62.300 -0.041 0.000 1.298 12 V CB 0.023 31.821 31.823 -0.043 0.000 1.347 12 V HN 1.085 nan 8.190 nan 0.000 0.548 13 A N -0.666 122.149 122.820 -0.008 0.000 2.515 13 A HA 0.904 5.224 4.320 -0.000 0.000 0.298 13 A C 0.588 178.220 177.584 0.080 0.000 1.059 13 A CA 0.073 52.133 52.037 0.038 0.000 0.698 13 A CB 1.692 20.711 19.000 0.031 0.000 1.289 13 A HN 1.191 nan 8.150 nan 0.000 0.404 14 A N 1.058 123.980 122.820 0.171 0.000 2.119 14 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 14 A C 1.982 179.712 177.584 0.242 0.000 1.153 14 A CA 2.049 54.294 52.037 0.347 0.000 0.692 14 A CB -0.806 18.408 19.000 0.357 0.000 0.799 14 A HN 1.650 nan 8.150 nan 0.000 0.458 15 G N 0.019 108.897 108.800 0.129 0.000 2.440 15 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.218 15 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.218 15 G C 1.008 175.959 174.900 0.086 0.000 1.154 15 G CA 0.918 46.072 45.100 0.090 0.000 0.767 15 G HN 0.522 nan 8.290 nan 0.000 0.552 16 M N 1.797 121.435 119.600 0.064 0.000 3.307 16 M HA 0.527 5.007 4.480 -0.000 0.000 0.222 16 M C 0.356 176.667 176.300 0.018 0.000 1.243 16 M CA -0.657 54.664 55.300 0.035 0.000 1.270 16 M CB 1.299 33.902 32.600 0.005 0.000 1.187 16 M HN 0.131 nan 8.290 nan 0.000 0.598 17 A N 1.317 124.190 122.820 0.088 0.000 2.520 17 A HA 0.118 4.438 4.320 -0.000 0.000 0.235 17 A C 0.880 178.432 177.584 -0.054 0.000 1.065 17 A CA 0.003 52.071 52.037 0.052 0.000 0.764 17 A CB -0.056 19.159 19.000 0.359 0.000 1.002 17 A HN 0.836 nan 8.150 nan 0.000 0.502 18 N N -0.502 118.071 118.700 -0.210 0.000 2.667 18 N HA -0.111 4.629 4.740 -0.000 0.000 0.263 18 N C -2.158 173.280 175.510 -0.119 0.000 1.038 18 N CA 0.998 53.941 53.050 -0.180 0.000 0.749 18 N CB -0.913 37.554 38.487 -0.033 0.000 0.892 18 N HN 0.627 nan 8.380 nan 0.000 0.546 19 P HA 0.196 nan 4.420 nan 0.000 0.276 19 P C 0.279 177.520 177.300 -0.098 0.000 1.261 19 P CA -0.356 62.684 63.100 -0.100 0.000 0.800 19 P CB 1.588 33.225 31.700 -0.105 0.000 1.066 20 S N -0.482 115.177 115.700 -0.067 0.000 3.039 20 S HA 0.199 4.669 4.470 -0.000 0.000 0.251 20 S C -1.196 173.372 174.600 -0.053 0.000 1.064 20 S CA 0.007 58.172 58.200 -0.057 0.000 0.822 20 S CB -1.424 61.754 63.200 -0.036 0.000 0.802 20 S HN 0.211 nan 8.310 nan 0.000 0.519 21 P HA 0.050 nan 4.420 nan 0.000 0.216 21 P C -1.576 175.696 177.300 -0.046 0.000 1.153 21 P CA 1.528 64.605 63.100 -0.039 0.000 0.848 21 P CB -0.921 30.761 31.700 -0.030 0.000 0.787 22 P HA -0.059 nan 4.420 nan 0.000 0.223 22 P C 1.056 178.309 177.300 -0.077 0.000 1.151 22 P CA 1.032 64.095 63.100 -0.062 0.000 0.787 22 P CB -0.047 31.613 31.700 -0.068 0.000 0.788 23 V N -6.190 113.670 119.914 -0.091 0.000 4.478 23 V HA 0.610 4.730 4.120 -0.000 0.000 0.161 23 V C 1.611 177.651 176.094 -0.090 0.000 1.207 23 V CA 0.371 62.607 62.300 -0.107 0.000 1.271 23 V CB -0.899 30.825 31.823 -0.165 0.000 1.593 23 V HN 0.204 nan 8.190 nan 0.000 0.573 24 G N 1.590 110.332 108.800 -0.096 0.000 2.601 24 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.306 24 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.306 24 G C -0.923 173.940 174.900 -0.062 0.000 1.172 24 G CA 0.913 45.971 45.100 -0.069 0.000 0.966 24 G HN 0.554 nan 8.290 nan 0.000 0.542 25 P HA 0.155 nan 4.420 nan 0.000 0.217 25 P C 2.072 179.340 177.300 -0.053 0.000 1.150 25 P CA 2.926 66.001 63.100 -0.043 0.000 0.832 25 P CB -0.305 31.374 31.700 -0.034 0.000 0.787 26 A N -0.268 122.517 122.820 -0.058 0.000 2.119 26 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 26 A C 1.865 179.403 177.584 -0.077 0.000 1.153 26 A CA 1.071 53.071 52.037 -0.061 0.000 0.692 26 A CB -1.458 17.509 19.000 -0.056 0.000 0.799 26 A HN 0.257 nan 8.150 nan 0.000 0.458 27 L N -3.221 117.942 121.223 -0.100 0.000 2.376 27 L HA 0.370 4.710 4.340 -0.000 0.000 0.219 27 L C 0.880 177.698 176.870 -0.086 0.000 1.133 27 L CA 1.208 55.965 54.840 -0.137 0.000 0.816 27 L CB -0.402 41.514 42.059 -0.238 0.000 0.933 27 L HN 0.164 nan 8.230 nan 0.000 0.449 28 G N 0.237 108.988 108.800 -0.081 0.000 3.148 28 G HA2 0.355 4.315 3.960 -0.000 0.000 0.300 28 G HA3 0.355 4.315 3.960 -0.000 0.000 0.300 28 G C -1.263 173.572 174.900 -0.108 0.000 2.403 28 G CA -0.376 44.652 45.100 -0.119 0.000 0.763 28 G HN 0.152 nan 8.290 nan 0.000 0.371 29 Q N 1.636 121.376 119.800 -0.100 0.000 3.244 29 Q HA 0.342 4.682 4.340 -0.000 0.000 0.249 29 Q C 0.305 176.259 176.000 -0.077 0.000 0.951 29 Q CA -0.585 55.173 55.803 -0.076 0.000 0.740 29 Q CB 0.401 29.107 28.738 -0.054 0.000 1.334 29 Q HN 0.636 nan 8.270 nan 0.000 0.448 30 Q N 0.664 120.409 119.800 -0.090 0.000 1.480 30 Q HA 0.145 4.485 4.340 -0.000 0.000 0.150 30 Q C 0.341 176.300 176.000 -0.068 0.000 0.685 30 Q CA 0.785 56.541 55.803 -0.078 0.000 0.680 30 Q CB 0.349 29.032 28.738 -0.091 0.000 1.161 30 Q HN 0.580 nan 8.270 nan 0.000 0.352 31 G N 0.492 109.241 108.800 -0.086 0.000 3.216 31 G HA2 0.134 4.094 3.960 -0.000 0.000 0.221 31 G HA3 0.134 4.094 3.960 -0.000 0.000 0.221 31 G C -0.752 174.088 174.900 -0.100 0.000 0.949 31 G CA 0.129 45.204 45.100 -0.042 0.000 0.952 31 G HN 0.091 nan 8.290 nan 0.000 0.657 32 V N 1.898 121.653 119.914 -0.265 0.000 2.384 32 V HA 0.471 4.591 4.120 -0.000 0.000 0.287 32 V C -0.156 175.837 176.094 -0.168 0.000 1.020 32 V CA -1.197 60.768 62.300 -0.559 0.000 0.850 32 V CB 1.634 32.875 31.823 -0.971 0.000 0.987 32 V HN 0.312 nan 8.190 nan 0.000 0.436 33 N N 5.092 123.827 118.700 0.058 0.000 2.420 33 N HA 0.115 4.855 4.740 -0.000 0.000 0.262 33 N C 0.993 176.595 175.510 0.153 0.000 1.144 33 N CA -0.436 52.686 53.050 0.119 0.000 0.952 33 N CB 1.160 39.748 38.487 0.168 0.000 1.081 33 N HN 0.497 nan 8.380 nan 0.000 0.480 34 I N 2.838 123.459 120.570 0.085 0.000 2.800 34 I HA -0.204 3.965 4.170 -0.000 0.000 0.266 34 I C 1.733 177.915 176.117 0.109 0.000 1.249 34 I CA 0.904 62.252 61.300 0.080 0.000 1.458 34 I CB -0.647 37.366 38.000 0.021 0.000 1.093 34 I HN 0.634 nan 8.210 nan 0.000 0.466 35 M N -0.573 119.102 119.600 0.126 0.000 2.491 35 M HA 0.068 4.548 4.480 -0.000 0.000 0.259 35 M C 1.659 178.059 176.300 0.166 0.000 1.163 35 M CA 0.743 56.115 55.300 0.120 0.000 1.109 35 M CB 0.022 32.672 32.600 0.083 0.000 1.353 35 M HN 0.040 nan 8.290 nan 0.000 0.500 36 E N -0.455 119.872 120.200 0.212 0.000 2.481 36 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 36 E C 0.484 177.260 176.600 0.293 0.000 1.047 36 E CA 0.265 56.797 56.400 0.220 0.000 0.867 36 E CB 0.004 29.832 29.700 0.213 0.000 0.858 36 E HN 0.268 nan 8.360 nan 0.000 0.513 37 F N 0.540 120.621 119.950 0.218 0.000 2.695 37 F HA 0.002 4.529 4.527 -0.000 0.000 0.301 37 F C 1.385 177.253 175.800 0.114 0.000 1.182 37 F CA -0.177 57.926 58.000 0.172 0.000 1.412 37 F CB -0.482 38.562 39.000 0.074 0.000 1.056 37 F HN 0.064 nan 8.300 nan 0.000 0.522 38 C N -2.131 117.393 119.300 0.373 0.000 3.386 38 C HA 0.438 4.897 4.460 -0.000 0.000 0.279 38 C C 1.608 176.768 174.990 0.284 0.000 1.508 38 C CA -0.347 58.857 59.018 0.310 0.000 1.801 38 C CB -0.695 27.160 27.740 0.191 0.000 2.798 38 C HN 0.244 nan 8.230 nan 0.000 0.605 39 K N 2.135 122.701 120.400 0.276 0.000 2.274 39 K HA 0.546 4.866 4.320 -0.000 0.000 0.219 39 K C 2.165 178.873 176.600 0.180 0.000 1.058 39 K CA 1.578 57.974 56.287 0.182 0.000 0.920 39 K CB -0.731 31.835 32.500 0.111 0.000 1.124 39 K HN 0.193 nan 8.250 nan 0.000 0.464 40 A N 0.369 123.304 122.820 0.191 0.000 1.972 40 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 40 A C 2.162 179.830 177.584 0.140 0.000 1.169 40 A CA 1.436 53.495 52.037 0.037 0.000 0.635 40 A CB -0.851 18.017 19.000 -0.219 0.000 0.810 40 A HN 0.438 nan 8.150 nan 0.000 0.446 41 F N 1.649 121.896 119.950 0.496 0.000 2.031 41 F HA -0.169 4.358 4.527 -0.000 0.000 0.295 41 F C 1.708 177.648 175.800 0.235 0.000 1.133 41 F CA 2.113 60.431 58.000 0.529 0.000 1.188 41 F CB -0.319 39.073 39.000 0.653 0.000 0.974 41 F HN 0.205 nan 8.300 nan 0.000 0.473 42 N N 0.790 119.615 118.700 0.209 0.000 2.609 42 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 42 N C 1.618 177.113 175.510 -0.026 0.000 1.157 42 N CA 0.839 53.896 53.050 0.013 0.000 0.918 42 N CB -0.462 38.127 38.487 0.170 0.000 0.978 42 N HN 0.449 nan 8.380 nan 0.000 0.448 43 A N -0.033 122.780 122.820 -0.012 0.000 2.119 43 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 43 A C 1.992 179.521 177.584 -0.090 0.000 1.153 43 A CA 1.287 53.297 52.037 -0.044 0.000 0.692 43 A CB 0.118 19.088 19.000 -0.049 0.000 0.799 43 A HN 0.047 nan 8.150 nan 0.000 0.458 44 K N -2.563 117.750 120.400 -0.145 0.000 2.554 44 K HA 0.196 4.516 4.320 -0.000 0.000 0.211 44 K C 1.188 177.658 176.600 -0.217 0.000 1.226 44 K CA 0.816 57.009 56.287 -0.156 0.000 1.025 44 K CB 0.104 32.514 32.500 -0.150 0.000 1.021 44 K HN 0.222 nan 8.250 nan 0.000 0.600 45 T N 0.237 114.591 114.554 -0.333 0.000 2.866 45 T HA -0.018 4.332 4.350 -0.000 0.000 0.250 45 T C 0.692 175.275 174.700 -0.196 0.000 1.033 45 T CA 1.323 63.168 62.100 -0.425 0.000 1.145 45 T CB -0.063 68.237 68.868 -0.946 0.000 0.866 45 T HN 0.100 nan 8.240 nan 0.000 0.434 46 D N 1.005 121.328 120.400 -0.128 0.000 2.264 46 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 46 D C 2.201 178.470 176.300 -0.052 0.000 0.966 46 D CA 0.477 54.444 54.000 -0.055 0.000 0.864 46 D CB -0.369 40.419 40.800 -0.020 0.000 0.933 46 D HN 0.193 nan 8.370 nan 0.000 0.499 47 S N -0.225 115.433 115.700 -0.069 0.000 2.359 47 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 47 S C 1.840 176.412 174.600 -0.047 0.000 1.039 47 S CA 1.518 59.685 58.200 -0.055 0.000 1.042 47 S CB -0.144 63.016 63.200 -0.067 0.000 0.915 47 S HN 0.401 nan 8.310 nan 0.000 0.439 48 I N -2.243 118.294 120.570 -0.057 0.000 2.731 48 I HA 0.435 4.605 4.170 -0.000 0.000 0.235 48 I C 0.663 176.761 176.117 -0.031 0.000 1.064 48 I CA 0.137 61.413 61.300 -0.041 0.000 1.439 48 I CB -0.202 37.773 38.000 -0.042 0.000 1.255 48 I HN 0.211 nan 8.210 nan 0.000 0.446 49 E N 0.918 121.098 120.200 -0.034 0.000 2.403 49 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 49 E C -1.880 174.715 176.600 -0.008 0.000 1.101 49 E CA -0.626 55.765 56.400 -0.015 0.000 0.856 49 E CB 2.319 32.016 29.700 -0.005 0.000 1.303 49 E HN 0.140 nan 8.360 nan 0.000 0.441 50 K N -0.062 120.346 120.400 0.015 0.000 2.345 50 K HA 0.744 5.064 4.320 -0.000 0.000 0.255 50 K C 0.149 176.778 176.600 0.047 0.000 0.934 50 K CA 0.269 56.582 56.287 0.043 0.000 0.801 50 K CB 1.863 34.398 32.500 0.059 0.000 1.137 50 K HN 0.652 nan 8.250 nan 0.000 0.424 51 G N 1.403 110.241 108.800 0.063 0.000 4.373 51 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.195 51 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.195 51 G C -1.092 173.840 174.900 0.053 0.000 1.377 51 G CA -0.733 44.397 45.100 0.050 0.000 0.858 51 G HN 0.286 nan 8.290 nan 0.000 0.307 52 L N 3.806 125.061 121.223 0.053 0.000 2.410 52 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 52 L C -2.063 174.853 176.870 0.076 0.000 1.144 52 L CA -1.258 53.613 54.840 0.053 0.000 0.863 52 L CB 0.220 42.306 42.059 0.043 0.000 1.140 52 L HN 0.016 nan 8.230 nan 0.000 0.463 53 P HA 0.075 nan 4.420 nan 0.000 0.262 53 P C -0.545 176.816 177.300 0.102 0.000 1.182 53 P CA 0.556 63.699 63.100 0.072 0.000 0.761 53 P CB 0.303 32.028 31.700 0.042 0.000 0.795 54 I N 5.414 126.072 120.570 0.146 0.000 2.542 54 I HA 0.252 4.421 4.170 -0.000 0.000 0.278 54 I C -2.229 174.008 176.117 0.200 0.000 1.069 54 I CA -2.180 59.240 61.300 0.200 0.000 1.100 54 I CB 2.301 40.487 38.000 0.310 0.000 1.204 54 I HN 0.179 nan 8.210 nan 0.000 0.470 55 P HA 0.509 nan 4.420 nan 0.000 0.280 55 P C -0.969 176.451 177.300 0.201 0.000 1.272 55 P CA -0.511 62.673 63.100 0.140 0.000 0.819 55 P CB 2.892 34.642 31.700 0.084 0.000 1.122 56 V N 0.066 120.118 119.914 0.230 0.000 3.236 56 V HA 0.196 4.315 4.120 -0.000 0.000 0.287 56 V C -0.501 175.749 176.094 0.260 0.000 1.491 56 V CA -0.888 61.574 62.300 0.270 0.000 1.037 56 V CB 1.826 33.918 31.823 0.448 0.000 1.160 56 V HN 0.336 nan 8.190 nan 0.000 0.453 57 V N 4.571 124.611 119.914 0.210 0.000 3.367 57 V HA 0.199 4.319 4.120 -0.000 0.000 0.304 57 V C 0.419 176.727 176.094 0.357 0.000 1.131 57 V CA 0.161 62.591 62.300 0.217 0.000 1.233 57 V CB 0.501 32.404 31.823 0.134 0.000 1.021 57 V HN 0.650 nan 8.190 nan 0.000 0.497 58 I N 1.040 121.843 120.570 0.389 0.000 2.933 58 I HA 0.106 4.276 4.170 -0.000 0.000 0.306 58 I C 0.355 176.651 176.117 0.298 0.000 1.516 58 I CA -0.074 61.443 61.300 0.363 0.000 0.819 58 I CB 0.365 38.479 38.000 0.190 0.000 2.085 58 I HN 0.624 nan 8.210 nan 0.000 0.621 59 T N 2.680 117.417 114.554 0.305 0.000 3.058 59 T HA 0.186 4.535 4.350 -0.000 0.000 0.249 59 T C 0.576 175.417 174.700 0.235 0.000 0.949 59 T CA 0.230 62.456 62.100 0.212 0.000 1.204 59 T CB -0.018 68.995 68.868 0.242 0.000 0.963 59 T HN 0.097 nan 8.240 nan 0.000 0.634 60 V N 4.043 124.021 119.914 0.107 0.000 2.435 60 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 60 V C -0.216 175.909 176.094 0.052 0.000 1.030 60 V CA -0.791 61.618 62.300 0.183 0.000 0.881 60 V CB 0.957 32.849 31.823 0.115 0.000 0.983 60 V HN 0.748 nan 8.190 nan 0.000 0.445 61 Y N 2.678 123.006 120.300 0.047 0.000 2.661 61 Y HA 0.630 5.180 4.550 -0.000 0.000 0.129 61 Y C 1.615 177.528 175.900 0.022 0.000 0.900 61 Y CA -0.087 58.029 58.100 0.027 0.000 1.715 61 Y CB 0.254 38.731 38.460 0.028 0.000 1.115 61 Y HN 0.487 nan 8.280 nan 0.000 0.353 62 A N -0.808 122.155 122.820 0.240 0.000 2.635 62 A HA 0.276 4.596 4.320 -0.000 0.000 0.279 62 A C -0.689 176.948 177.584 0.088 0.000 1.122 62 A CA -0.149 51.961 52.037 0.121 0.000 0.965 62 A CB -0.261 18.791 19.000 0.086 0.000 1.221 62 A HN 0.415 nan 8.150 nan 0.000 0.566 63 D N 0.944 121.399 120.400 0.092 0.000 3.085 63 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 63 D C 1.048 177.377 176.300 0.048 0.000 1.232 63 D CA 0.228 54.242 54.000 0.024 0.000 0.913 63 D CB 0.057 40.813 40.800 -0.073 0.000 1.108 63 D HN 0.393 nan 8.370 nan 0.000 0.468 64 R N -0.750 119.787 120.500 0.063 0.000 4.010 64 R HA -0.291 4.049 4.340 -0.000 0.000 0.264 64 R C 0.695 177.063 176.300 0.113 0.000 0.283 64 R CA 2.045 58.186 56.100 0.069 0.000 0.943 64 R CB -1.703 28.625 30.300 0.047 0.000 0.975 64 R HN 0.194 nan 8.270 nan 0.000 0.569 65 S N -0.315 115.460 115.700 0.124 0.000 2.074 65 S HA 0.541 5.011 4.470 -0.000 0.000 0.169 65 S C 0.393 175.203 174.600 0.350 0.000 1.394 65 S CA 0.755 59.086 58.200 0.219 0.000 1.971 65 S CB -0.325 62.950 63.200 0.126 0.000 0.449 65 S HN 0.777 nan 8.310 nan 0.000 0.364 66 F N -0.658 119.325 119.950 0.054 0.000 2.703 66 F HA 0.579 5.106 4.527 -0.000 0.000 0.308 66 F C -1.101 174.786 175.800 0.144 0.000 1.126 66 F CA -1.072 56.979 58.000 0.085 0.000 0.959 66 F CB 1.207 40.222 39.000 0.025 0.000 1.297 66 F HN 0.392 nan 8.300 nan 0.000 0.441 67 T N 0.966 115.621 114.554 0.169 0.000 2.786 67 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 67 T C -1.155 173.681 174.700 0.228 0.000 0.992 67 T CA -0.485 61.649 62.100 0.056 0.000 0.954 67 T CB 0.859 69.760 68.868 0.055 0.000 0.934 67 T HN 0.917 nan 8.240 nan 0.000 0.440 68 F N 1.410 121.318 119.950 -0.070 0.000 2.430 68 F HA 0.680 5.207 4.527 -0.000 0.000 0.362 68 F C -0.864 174.964 175.800 0.047 0.000 1.103 68 F CA -2.112 55.919 58.000 0.051 0.000 1.045 68 F CB 0.229 39.290 39.000 0.101 0.000 1.276 68 F HN 0.311 nan 8.300 nan 0.000 0.444 69 V N 2.997 122.941 119.914 0.050 0.000 2.470 69 V HA 0.224 4.344 4.120 -0.000 0.000 0.276 69 V C 0.767 176.887 176.094 0.044 0.000 1.040 69 V CA -0.042 62.245 62.300 -0.020 0.000 1.008 69 V CB 0.796 32.619 31.823 -0.001 0.000 0.990 69 V HN 0.949 nan 8.190 nan 0.000 0.477 70 T N 5.065 119.625 114.554 0.010 0.000 2.904 70 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 70 T C 0.531 175.254 174.700 0.039 0.000 1.018 70 T CA -0.237 61.905 62.100 0.069 0.000 1.075 70 T CB 0.704 69.601 68.868 0.050 0.000 0.986 70 T HN 0.959 nan 8.240 nan 0.000 0.523 71 K N 1.361 121.795 120.400 0.056 0.000 2.997 71 K HA 0.167 4.487 4.320 -0.000 0.000 0.259 71 K C -0.068 176.554 176.600 0.037 0.000 2.334 71 K CA -0.066 56.240 56.287 0.032 0.000 1.377 71 K CB -0.436 32.078 32.500 0.023 0.000 2.602 71 K HN 0.653 nan 8.250 nan 0.000 0.425 72 T N 1.680 116.261 114.554 0.045 0.000 2.908 72 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 72 T C -2.892 171.841 174.700 0.054 0.000 1.034 72 T CA -1.585 60.539 62.100 0.040 0.000 1.010 72 T CB 2.523 71.407 68.868 0.027 0.000 1.068 72 T HN 0.141 nan 8.240 nan 0.000 0.481 73 P HA 0.501 nan 4.420 nan 0.000 0.289 73 P C -2.876 174.447 177.300 0.038 0.000 1.293 73 P CA -2.334 60.797 63.100 0.052 0.000 0.897 73 P CB 0.286 32.016 31.700 0.051 0.000 1.166 74 P HA 0.018 nan 4.420 nan 0.000 0.262 74 P C 0.505 177.818 177.300 0.021 0.000 1.199 74 P CA 0.216 63.332 63.100 0.026 0.000 0.763 74 P CB 0.258 31.972 31.700 0.024 0.000 0.790 75 A N 3.909 126.739 122.820 0.017 0.000 2.168 75 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 75 A C 1.926 179.517 177.584 0.012 0.000 1.152 75 A CA 1.212 53.257 52.037 0.014 0.000 0.716 75 A CB -0.610 18.397 19.000 0.012 0.000 0.794 75 A HN 0.545 nan 8.150 nan 0.000 0.465 76 A N -0.249 122.578 122.820 0.012 0.000 2.251 76 A HA 0.314 4.634 4.320 -0.000 0.000 0.209 76 A C 1.620 179.210 177.584 0.010 0.000 1.187 76 A CA 0.932 52.975 52.037 0.010 0.000 0.823 76 A CB -0.515 18.491 19.000 0.009 0.000 0.846 76 A HN 1.062 nan 8.150 nan 0.000 0.486 77 V N -3.392 116.530 119.914 0.013 0.000 3.621 77 V HA 0.324 4.444 4.120 -0.000 0.000 0.285 77 V C 0.881 176.983 176.094 0.013 0.000 1.346 77 V CA 0.421 62.729 62.300 0.013 0.000 1.104 77 V CB -0.555 31.278 31.823 0.017 0.000 0.913 77 V HN 0.303 nan 8.190 nan 0.000 0.432 78 L N 0.730 121.960 121.223 0.012 0.000 2.779 78 L HA 0.412 4.752 4.340 -0.000 0.000 0.239 78 L C 0.767 177.642 176.870 0.009 0.000 1.245 78 L CA 0.435 55.282 54.840 0.011 0.000 1.064 78 L CB -0.058 42.008 42.059 0.011 0.000 1.350 78 L HN 0.349 nan 8.230 nan 0.000 0.455 79 L N -1.565 119.663 121.223 0.008 0.000 3.429 79 L HA 0.205 4.545 4.340 -0.000 0.000 0.311 79 L C 1.221 178.095 176.870 0.007 0.000 1.274 79 L CA 0.087 54.931 54.840 0.007 0.000 1.037 79 L CB 0.257 42.320 42.059 0.006 0.000 1.433 79 L HN 0.097 nan 8.230 nan 0.000 0.614 80 K N 0.104 120.508 120.400 0.008 0.000 2.511 80 K HA 0.174 4.494 4.320 -0.000 0.000 0.206 80 K C 1.313 177.918 176.600 0.008 0.000 1.333 80 K CA 0.136 56.428 56.287 0.007 0.000 0.957 80 K CB 0.817 33.321 32.500 0.008 0.000 1.172 80 K HN 0.160 nan 8.250 nan 0.000 0.547 81 K N -0.209 120.196 120.400 0.009 0.000 2.387 81 K HA 0.320 4.640 4.320 -0.000 0.000 0.197 81 K C 1.139 177.744 176.600 0.008 0.000 1.127 81 K CA 0.438 56.730 56.287 0.009 0.000 0.950 81 K CB 0.787 33.294 32.500 0.012 0.000 1.017 81 K HN -0.034 nan 8.250 nan 0.000 0.519 82 A N 0.500 123.325 122.820 0.008 0.000 2.705 82 A HA 0.767 5.087 4.320 -0.000 0.000 0.294 82 A C 0.674 178.262 177.584 0.006 0.000 1.039 82 A CA 0.093 52.134 52.037 0.007 0.000 1.005 82 A CB 0.366 19.370 19.000 0.007 0.000 1.192 82 A HN 0.335 nan 8.150 nan 0.000 0.513 83 A N -2.210 120.614 122.820 0.006 0.000 1.586 83 A HA 0.591 4.911 4.320 -0.000 0.000 0.194 83 A C 1.049 178.635 177.584 0.004 0.000 1.991 83 A CA 1.122 53.161 52.037 0.005 0.000 1.590 83 A CB -0.356 18.647 19.000 0.005 0.000 1.564 83 A HN 1.905 nan 8.150 nan 0.000 0.295 84 G N -0.201 108.602 108.800 0.005 0.000 2.609 84 G HA2 0.502 4.462 3.960 -0.000 0.000 0.082 84 G HA3 0.502 4.462 3.960 -0.000 0.000 0.082 84 G C -0.787 174.115 174.900 0.004 0.000 1.075 84 G CA 0.096 45.198 45.100 0.004 0.000 1.172 84 G HN 1.073 nan 8.290 nan 0.000 0.532 85 I N 0.775 121.347 120.570 0.004 0.000 3.017 85 I HA 0.176 4.346 4.170 -0.000 0.000 0.310 85 I C 1.240 177.359 176.117 0.004 0.000 1.220 85 I CA -0.025 61.277 61.300 0.003 0.000 1.450 85 I CB 0.063 38.065 38.000 0.003 0.000 1.317 85 I HN 0.495 nan 8.210 nan 0.000 0.570 86 K N 3.070 123.472 120.400 0.003 0.000 2.439 86 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 86 K C 1.269 177.870 176.600 0.003 0.000 1.041 86 K CA 1.046 57.335 56.287 0.003 0.000 0.970 86 K CB -0.581 31.921 32.500 0.003 0.000 0.773 86 K HN 0.877 nan 8.250 nan 0.000 0.479 87 S N -1.021 114.680 115.700 0.002 0.000 2.970 87 S HA 0.644 5.114 4.470 -0.000 0.000 0.165 87 S C 1.186 175.787 174.600 0.002 0.000 0.813 87 S CA 0.059 58.260 58.200 0.001 0.000 1.195 87 S CB -0.216 62.985 63.200 0.001 0.000 0.633 87 S HN 0.322 nan 8.310 nan 0.000 0.543 88 G N -0.018 108.783 108.800 0.002 0.000 2.609 88 G HA2 0.309 4.269 3.960 -0.000 0.000 0.082 88 G HA3 0.309 4.269 3.960 -0.000 0.000 0.082 88 G C 0.635 175.536 174.900 0.002 0.000 1.075 88 G CA 0.288 45.389 45.100 0.002 0.000 1.172 88 G HN 0.457 nan 8.290 nan 0.000 0.532 89 S N 0.143 115.844 115.700 0.002 0.000 2.398 89 S HA 0.182 4.652 4.470 -0.000 0.000 0.220 89 S C 2.290 176.891 174.600 0.001 0.000 1.038 89 S CA 3.023 61.224 58.200 0.001 0.000 1.080 89 S CB -1.182 62.019 63.200 0.001 0.000 1.039 89 S HN 2.390 nan 8.310 nan 0.000 0.419 90 G N 1.681 110.481 108.800 0.001 0.000 4.610 90 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.323 90 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.323 90 G C -0.056 174.844 174.900 0.000 0.000 1.377 90 G CA 0.579 45.679 45.100 0.000 0.000 1.023 90 G HN 0.430 nan 8.290 nan 0.000 0.755 91 K N 2.565 122.965 120.400 0.000 0.000 2.432 91 K HA 0.405 4.725 4.320 -0.000 0.000 0.226 91 K C -1.793 174.808 176.600 0.001 0.000 1.057 91 K CA -1.393 54.894 56.287 0.000 0.000 1.034 91 K CB 1.751 34.251 32.500 0.000 0.000 1.561 91 K HN 0.247 nan 8.250 nan 0.000 0.492 92 P HA -0.129 nan 4.420 nan 0.000 0.209 92 P C -0.094 177.206 177.300 0.001 0.000 1.053 92 P CA 0.887 63.987 63.100 0.001 0.000 0.855 92 P CB 0.219 31.919 31.700 0.001 0.000 0.566 93 N N -0.207 118.493 118.700 0.001 0.000 3.322 93 N HA 0.087 4.827 4.740 -0.000 0.000 0.290 93 N C 0.421 175.932 175.510 0.001 0.000 1.297 93 N CA 0.020 53.070 53.050 0.001 0.000 1.167 93 N CB -0.087 38.400 38.487 0.001 0.000 1.434 93 N HN 0.105 nan 8.380 nan 0.000 0.526 94 K N -0.367 120.034 120.400 0.001 0.000 2.412 94 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 94 K C -0.355 176.245 176.600 0.001 0.000 1.102 94 K CA 0.112 56.400 56.287 0.001 0.000 1.027 94 K CB 1.018 33.518 32.500 0.000 0.000 0.931 94 K HN 0.348 nan 8.250 nan 0.000 0.557 95 D N -0.186 120.214 120.400 0.001 0.000 2.803 95 D HA 0.141 4.781 4.640 -0.000 0.000 0.218 95 D C -1.120 175.181 176.300 0.001 0.000 1.245 95 D CA -0.477 53.523 54.000 0.001 0.000 0.821 95 D CB 1.137 41.938 40.800 0.001 0.000 1.626 95 D HN -0.373 nan 8.370 nan 0.000 0.487 96 K N 2.428 122.829 120.400 0.001 0.000 3.256 96 K HA 0.148 4.468 4.320 -0.000 0.000 0.285 96 K C 1.146 177.747 176.600 0.001 0.000 1.086 96 K CA 0.112 56.400 56.287 0.001 0.000 1.125 96 K CB -0.788 31.713 32.500 0.001 0.000 1.292 96 K HN 0.363 nan 8.250 nan 0.000 0.312 97 V N -0.500 119.415 119.914 0.001 0.000 2.233 97 V HA -0.314 3.806 4.120 -0.000 0.000 0.256 97 V C 1.436 177.531 176.094 0.002 0.000 1.069 97 V CA 2.221 64.522 62.300 0.001 0.000 1.054 97 V CB -0.773 31.050 31.823 0.001 0.000 0.664 97 V HN 0.672 nan 8.190 nan 0.000 0.453 98 G N -0.835 107.966 108.800 0.002 0.000 2.788 98 G HA2 0.736 4.696 3.960 -0.000 0.000 0.293 98 G HA3 0.736 4.696 3.960 -0.000 0.000 0.293 98 G C -1.042 173.859 174.900 0.002 0.000 1.305 98 G CA -0.490 44.612 45.100 0.002 0.000 1.005 98 G HN 0.595 nan 8.290 nan 0.000 0.496 99 K N -0.565 119.836 120.400 0.002 0.000 2.584 99 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 99 K C -1.396 175.205 176.600 0.002 0.000 0.949 99 K CA -0.783 55.505 56.287 0.002 0.000 0.888 99 K CB 1.168 33.669 32.500 0.002 0.000 1.330 99 K HN 0.336 nan 8.250 nan 0.000 0.432 100 I N 0.761 121.332 120.570 0.003 0.000 3.941 100 I HA 0.523 4.693 4.170 -0.000 0.000 0.253 100 I C 0.526 176.644 176.117 0.002 0.000 1.212 100 I CA -0.932 60.370 61.300 0.003 0.000 1.245 100 I CB 1.008 39.010 38.000 0.003 0.000 1.413 100 I HN 1.016 nan 8.210 nan 0.000 0.491 101 S N -0.085 115.617 115.700 0.003 0.000 2.727 101 S HA 0.438 4.908 4.470 -0.000 0.000 0.278 101 S C 0.445 175.046 174.600 0.002 0.000 1.186 101 S CA -0.738 57.463 58.200 0.002 0.000 0.836 101 S CB 2.558 65.760 63.200 0.002 0.000 1.186 101 S HN 0.622 nan 8.310 nan 0.000 0.499 102 R N 0.208 120.709 120.500 0.002 0.000 2.073 102 R HA 0.064 4.404 4.340 -0.000 0.000 0.229 102 R C 2.180 178.481 176.300 0.002 0.000 1.120 102 R CA 1.551 57.653 56.100 0.002 0.000 0.967 102 R CB -1.143 29.158 30.300 0.002 0.000 0.862 102 R HN 0.783 nan 8.270 nan 0.000 0.436 103 A N 1.572 124.393 122.820 0.002 0.000 1.873 103 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 103 A C 0.902 178.487 177.584 0.002 0.000 1.193 103 A CA 1.099 53.137 52.037 0.002 0.000 0.629 103 A CB -0.440 18.561 19.000 0.002 0.000 0.826 103 A HN 0.524 nan 8.150 nan 0.000 0.447 104 Q N -1.291 118.510 119.800 0.002 0.000 2.304 104 Q HA 0.540 4.880 4.340 -0.000 0.000 0.260 104 Q C -0.314 175.687 176.000 0.003 0.000 0.965 104 Q CA 0.144 55.949 55.803 0.003 0.000 0.898 104 Q CB 0.970 29.710 28.738 0.003 0.000 1.196 104 Q HN 0.490 nan 8.270 nan 0.000 0.402 105 L N 0.993 122.218 121.223 0.004 0.000 3.016 105 L HA -0.287 4.053 4.340 -0.000 0.000 0.451 105 L C 1.636 178.508 176.870 0.004 0.000 0.759 105 L CA 0.560 55.403 54.840 0.004 0.000 2.420 105 L CB -0.886 41.175 42.059 0.004 0.000 1.202 105 L HN 0.697 nan 8.230 nan 0.000 0.573 106 Q N 1.023 120.825 119.800 0.003 0.000 1.965 106 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 106 Q C 1.621 177.622 176.000 0.002 0.000 0.981 106 Q CA 2.329 58.134 55.803 0.002 0.000 0.834 106 Q CB 0.099 28.838 28.738 0.002 0.000 0.900 106 Q HN 0.614 nan 8.270 nan 0.000 0.426 107 E N 0.680 120.882 120.200 0.002 0.000 2.110 107 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 107 E C 1.975 178.577 176.600 0.003 0.000 0.988 107 E CA 1.252 57.653 56.400 0.002 0.000 0.804 107 E CB -0.188 29.513 29.700 0.002 0.000 0.745 107 E HN 0.402 nan 8.360 nan 0.000 0.458 108 I N 0.966 121.539 120.570 0.004 0.000 2.113 108 I HA -0.369 3.801 4.170 -0.000 0.000 0.242 108 I C 2.340 178.460 176.117 0.006 0.000 1.064 108 I CA 1.500 62.803 61.300 0.005 0.000 1.320 108 I CB -0.271 37.733 38.000 0.006 0.000 1.028 108 I HN 0.180 nan 8.210 nan 0.000 0.406 109 A N -0.567 122.256 122.820 0.005 0.000 1.975 109 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 109 A C 2.255 179.841 177.584 0.004 0.000 1.170 109 A CA 1.065 53.105 52.037 0.005 0.000 0.656 109 A CB -0.554 18.448 19.000 0.004 0.000 0.821 109 A HN 0.549 nan 8.150 nan 0.000 0.449 110 Q N 0.614 120.416 119.800 0.003 0.000 2.181 110 Q HA -0.213 4.127 4.340 -0.000 0.000 0.205 110 Q C 1.939 177.940 176.000 0.002 0.000 0.980 110 Q CA 2.411 58.215 55.803 0.002 0.000 0.862 110 Q CB -0.475 28.264 28.738 0.001 0.000 0.905 110 Q HN 0.740 nan 8.270 nan 0.000 0.429 111 T N -0.927 113.629 114.554 0.003 0.000 2.746 111 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 111 T C 0.957 175.659 174.700 0.003 0.000 1.039 111 T CA 1.174 63.275 62.100 0.002 0.000 1.142 111 T CB -0.298 68.572 68.868 0.004 0.000 0.866 111 T HN 0.278 nan 8.240 nan 0.000 0.444 112 K N 2.326 122.729 120.400 0.004 0.000 3.256 112 K HA 0.450 4.770 4.320 -0.000 0.000 0.285 112 K C 1.595 178.196 176.600 0.002 0.000 1.086 112 K CA 0.128 56.417 56.287 0.005 0.000 1.125 112 K CB -0.356 32.148 32.500 0.006 0.000 1.292 112 K HN 0.434 nan 8.250 nan 0.000 0.312 113 A N 1.020 123.841 122.820 0.001 0.000 2.131 113 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 113 A C 1.838 179.422 177.584 -0.001 0.000 1.158 113 A CA 1.709 53.746 52.037 -0.001 0.000 0.665 113 A CB -0.117 18.882 19.000 -0.002 0.000 0.795 113 A HN 0.513 nan 8.150 nan 0.000 0.460 114 A N -1.138 121.682 122.820 -0.001 0.000 2.594 114 A HA 0.447 4.767 4.320 -0.000 0.000 0.287 114 A C -0.049 177.535 177.584 -0.000 0.000 1.227 114 A CA 0.247 52.283 52.037 -0.001 0.000 0.952 114 A CB 0.233 19.232 19.000 -0.002 0.000 1.161 114 A HN 0.264 nan 8.150 nan 0.000 0.524 115 D N 0.125 120.526 120.400 0.001 0.000 2.452 115 D HA 0.476 5.116 4.640 -0.000 0.000 0.226 115 D C -1.265 175.036 176.300 0.002 0.000 1.366 115 D CA 0.096 54.096 54.000 0.001 0.000 0.986 115 D CB 0.641 41.443 40.800 0.004 0.000 1.420 115 D HN -0.004 nan 8.370 nan 0.000 0.583 116 M N 1.291 120.891 119.600 0.001 0.000 2.751 116 M HA 0.069 4.549 4.480 -0.000 0.000 0.276 116 M C -0.637 175.663 176.300 0.000 0.000 1.002 116 M CA -0.391 54.909 55.300 0.001 0.000 0.828 116 M CB 1.554 34.155 32.600 0.002 0.000 1.752 116 M HN 0.320 nan 8.290 nan 0.000 0.556 117 T N -0.680 113.874 114.554 0.001 0.000 3.379 117 T HA 0.692 5.042 4.350 -0.000 0.000 0.274 117 T C 0.404 175.105 174.700 0.001 0.000 1.555 117 T CA -0.110 61.990 62.100 0.001 0.000 1.297 117 T CB -0.468 68.401 68.868 0.001 0.000 1.132 117 T HN 0.972 nan 8.240 nan 0.000 0.722 118 G N -0.246 108.554 108.800 0.001 0.000 1.985 118 G HA2 0.535 4.495 3.960 -0.000 0.000 0.303 118 G HA3 0.535 4.495 3.960 -0.000 0.000 0.303 118 G C 0.561 175.462 174.900 0.001 0.000 1.730 118 G CA -0.202 44.899 45.100 0.001 0.000 1.057 118 G HN 0.465 nan 8.290 nan 0.000 0.515 119 A N 1.569 124.389 122.820 0.001 0.000 2.076 119 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 119 A C 1.148 178.733 177.584 0.000 0.000 1.160 119 A CA 1.246 53.283 52.037 0.000 0.000 0.653 119 A CB -0.062 18.938 19.000 0.000 0.000 0.801 119 A HN 0.543 nan 8.150 nan 0.000 0.455 120 D N -0.265 120.136 120.400 0.001 0.000 2.383 120 D HA 0.226 4.866 4.640 -0.000 0.000 0.252 120 D C 1.034 177.334 176.300 0.001 0.000 1.166 120 D CA -0.046 53.954 54.000 0.001 0.000 0.879 120 D CB 0.459 41.260 40.800 0.001 0.000 1.164 120 D HN 0.344 nan 8.370 nan 0.000 0.462 121 I N 2.419 122.989 120.570 0.001 0.000 2.761 121 I HA -0.105 4.065 4.170 -0.000 0.000 0.261 121 I C 1.767 177.884 176.117 0.001 0.000 1.198 121 I CA 0.484 61.785 61.300 0.001 0.000 1.482 121 I CB 0.006 38.006 38.000 0.000 0.000 1.100 121 I HN 0.328 nan 8.210 nan 0.000 0.445 122 E N 1.374 121.575 120.200 0.001 0.000 2.472 122 E HA 0.105 4.455 4.350 -0.000 0.000 0.196 122 E C 1.761 178.362 176.600 0.001 0.000 1.033 122 E CA 0.685 57.086 56.400 0.001 0.000 0.886 122 E CB 0.260 29.961 29.700 0.001 0.000 0.944 122 E HN 0.366 nan 8.360 nan 0.000 0.492 123 A N 0.320 123.141 122.820 0.001 0.000 1.942 123 A HA 0.082 4.402 4.320 -0.000 0.000 0.209 123 A C 1.746 179.331 177.584 0.002 0.000 1.214 123 A CA 0.780 52.818 52.037 0.002 0.000 0.686 123 A CB -0.327 18.674 19.000 0.001 0.000 0.871 123 A HN 0.353 nan 8.150 nan 0.000 0.460 124 M N 0.327 119.928 119.600 0.002 0.000 2.763 124 M HA 0.089 4.569 4.480 -0.000 0.000 0.244 124 M C 1.073 177.374 176.300 0.002 0.000 1.065 124 M CA 1.262 56.563 55.300 0.002 0.000 1.070 124 M CB -1.970 30.631 32.600 0.002 0.000 1.494 124 M HN 0.088 nan 8.290 nan 0.000 0.546 125 T N 1.687 116.242 114.554 0.002 0.000 2.684 125 T HA -0.005 4.345 4.350 -0.000 0.000 0.253 125 T C 1.884 176.585 174.700 0.003 0.000 1.057 125 T CA 1.548 63.649 62.100 0.002 0.000 1.162 125 T CB -0.174 68.695 68.868 0.002 0.000 0.868 125 T HN 0.557 nan 8.240 nan 0.000 0.409 126 R N 2.412 122.913 120.500 0.002 0.000 2.303 126 R HA -0.054 4.286 4.340 -0.000 0.000 0.225 126 R C 2.304 178.606 176.300 0.003 0.000 1.114 126 R CA 1.450 57.551 56.100 0.003 0.000 1.007 126 R CB -1.265 29.037 30.300 0.002 0.000 0.861 126 R HN 0.554 nan 8.270 nan 0.000 0.471 127 S N 1.846 117.548 115.700 0.003 0.000 2.338 127 S HA -0.074 4.396 4.470 -0.000 0.000 0.218 127 S C 2.071 176.674 174.600 0.004 0.000 1.032 127 S CA 0.882 59.084 58.200 0.003 0.000 0.999 127 S CB -0.203 62.999 63.200 0.003 0.000 0.905 127 S HN 0.206 nan 8.310 nan 0.000 0.439 128 I N 2.342 122.915 120.570 0.004 0.000 2.676 128 I HA 0.016 4.186 4.170 -0.000 0.000 0.259 128 I C 2.513 178.633 176.117 0.005 0.000 1.194 128 I CA 0.722 62.025 61.300 0.005 0.000 1.473 128 I CB -1.716 36.287 38.000 0.005 0.000 1.096 128 I HN 0.451 nan 8.210 nan 0.000 0.443 129 E N 1.478 121.680 120.200 0.004 0.000 2.033 129 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 129 E C 2.329 178.931 176.600 0.004 0.000 1.011 129 E CA 1.635 58.037 56.400 0.004 0.000 0.815 129 E CB -0.383 29.318 29.700 0.003 0.000 0.755 129 E HN 0.550 nan 8.360 nan 0.000 0.451 130 G N 0.117 108.919 108.800 0.004 0.000 2.432 130 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 130 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 130 G C 1.553 176.456 174.900 0.004 0.000 1.135 130 G CA 1.266 46.368 45.100 0.004 0.000 0.767 130 G HN 0.202 nan 8.290 nan 0.000 0.550 131 T N 1.210 115.767 114.554 0.005 0.000 2.849 131 T HA 0.048 4.398 4.350 -0.000 0.000 0.270 131 T C 2.070 176.773 174.700 0.005 0.000 1.066 131 T CA 1.258 63.362 62.100 0.006 0.000 1.130 131 T CB -0.107 68.765 68.868 0.006 0.000 0.864 131 T HN 0.364 nan 8.240 nan 0.000 0.481 132 A N 0.478 123.301 122.820 0.005 0.000 2.684 132 A HA 0.485 4.805 4.320 -0.000 0.000 0.288 132 A C 1.581 179.168 177.584 0.004 0.000 1.337 132 A CA -0.350 51.690 52.037 0.005 0.000 0.946 132 A CB -0.132 18.871 19.000 0.005 0.000 1.093 132 A HN 0.326 nan 8.150 nan 0.000 0.543 133 R N -1.311 119.191 120.500 0.004 0.000 2.526 133 R HA 0.133 4.473 4.340 -0.000 0.000 0.346 133 R C 0.193 176.495 176.300 0.003 0.000 0.926 133 R CA 0.572 56.674 56.100 0.003 0.000 1.147 133 R CB 0.447 30.749 30.300 0.003 0.000 1.629 133 R HN 0.305 nan 8.270 nan 0.000 0.516 134 S N 1.348 117.050 115.700 0.004 0.000 2.701 134 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 134 S C 1.162 175.763 174.600 0.003 0.000 0.954 134 S CA 0.209 58.411 58.200 0.003 0.000 0.936 134 S CB 0.321 63.523 63.200 0.004 0.000 0.777 134 S HN 0.374 nan 8.310 nan 0.000 0.518 135 M N -1.972 117.630 119.600 0.003 0.000 2.289 135 M HA 0.425 4.905 4.480 -0.000 0.000 0.335 135 M C 0.811 177.112 176.300 0.002 0.000 0.961 135 M CA 0.579 55.881 55.300 0.003 0.000 1.018 135 M CB -0.298 32.304 32.600 0.003 0.000 1.678 135 M HN 0.197 nan 8.290 nan 0.000 0.589 136 G N 2.433 111.234 108.800 0.002 0.000 2.141 136 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.164 136 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.164 136 G C -0.446 174.455 174.900 0.002 0.000 1.009 136 G CA -0.376 44.725 45.100 0.002 0.000 0.677 136 G HN 0.427 nan 8.290 nan 0.000 0.508 137 L N 0.982 122.207 121.223 0.002 0.000 2.367 137 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 137 L C 0.751 177.623 176.870 0.002 0.000 1.129 137 L CA -0.796 54.046 54.840 0.002 0.000 0.839 137 L CB 1.488 43.549 42.059 0.003 0.000 1.133 137 L HN -0.046 nan 8.230 nan 0.000 0.453 138 V N 4.742 124.657 119.914 0.002 0.000 2.368 138 V HA 0.109 4.229 4.120 -0.000 0.000 0.266 138 V C 0.325 176.421 176.094 0.002 0.000 1.045 138 V CA -0.466 61.835 62.300 0.002 0.000 0.899 138 V CB 1.484 33.308 31.823 0.002 0.000 1.006 138 V HN 0.506 nan 8.190 nan 0.000 0.470 139 V N 5.273 125.188 119.914 0.002 0.000 2.572 139 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 139 V C 0.352 176.447 176.094 0.002 0.000 1.039 139 V CA 0.136 62.437 62.300 0.002 0.000 1.055 139 V CB 1.385 33.209 31.823 0.002 0.000 0.969 139 V HN 0.986 nan 8.190 nan 0.000 0.482 140 E N 4.923 125.124 120.200 0.002 0.000 2.267 140 E HA 0.336 4.686 4.350 -0.000 0.000 0.241 140 E C -0.501 176.100 176.600 0.002 0.000 0.950 140 E CA -0.270 56.131 56.400 0.002 0.000 0.776 140 E CB 0.656 30.357 29.700 0.002 0.000 1.207 140 E HN 0.860 nan 8.360 nan 0.000 0.436 141 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