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 2qoz_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 0.000 177.606 177.584 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 0.030 0.000 0.831 2 K N -0.442 119.986 120.400 0.048 0.000 1.961 2 K HA 0.441 4.761 4.320 -0.000 0.000 0.247 2 K C -0.689 175.948 176.600 0.062 0.000 0.976 2 K CA -0.804 55.512 56.287 0.048 0.000 0.828 2 K CB 0.972 33.499 32.500 0.044 0.000 1.585 2 K HN 0.135 nan 8.250 nan 0.000 0.537 3 K N 2.420 122.859 120.400 0.064 0.000 2.307 3 K HA 0.054 4.375 4.320 -0.000 0.000 0.285 3 K C -0.485 176.178 176.600 0.105 0.000 1.073 3 K CA -0.056 56.273 56.287 0.070 0.000 0.996 3 K CB 0.189 32.728 32.500 0.064 0.000 0.994 3 K HN 0.358 nan 8.250 nan 0.000 0.452 4 V N 5.278 125.254 119.914 0.103 0.000 2.458 4 V HA -0.027 4.093 4.120 -0.000 0.000 0.287 4 V C -0.104 176.049 176.094 0.098 0.000 1.009 4 V CA 0.454 62.837 62.300 0.139 0.000 1.091 4 V CB 0.747 32.609 31.823 0.064 0.000 0.960 4 V HN 0.915 nan 8.190 nan 0.000 0.476 5 Q N 5.384 125.291 119.800 0.178 0.000 2.333 5 Q HA 0.728 5.068 4.340 -0.000 0.000 0.266 5 Q C -0.030 175.983 176.000 0.021 0.000 1.053 5 Q CA -0.538 55.338 55.803 0.122 0.000 0.890 5 Q CB 1.888 30.736 28.738 0.185 0.000 1.337 5 Q HN 0.912 nan 8.270 nan 0.000 0.474 6 A N 2.459 125.278 122.820 -0.003 0.000 2.489 6 A HA 0.302 4.622 4.320 -0.000 0.000 0.289 6 A C -1.202 176.370 177.584 -0.020 0.000 1.216 6 A CA 0.238 52.229 52.037 -0.076 0.000 0.883 6 A CB -1.044 17.935 19.000 -0.034 0.000 1.110 6 A HN 0.537 nan 8.150 nan 0.000 0.523 7 Y N 0.030 120.290 120.300 -0.067 0.000 2.655 7 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 7 Y C -0.677 175.159 175.900 -0.106 0.000 1.154 7 Y CA -1.787 56.253 58.100 -0.100 0.000 1.055 7 Y CB 0.901 39.311 38.460 -0.084 0.000 1.295 7 Y HN 0.770 nan 8.280 nan 0.000 0.465 8 V N 0.161 120.187 119.914 0.185 0.000 2.680 8 V HA 0.782 4.902 4.120 -0.000 0.000 0.309 8 V C -1.034 175.113 176.094 0.088 0.000 1.052 8 V CA -1.200 61.135 62.300 0.059 0.000 0.908 8 V CB 1.428 33.188 31.823 -0.105 0.000 1.001 8 V HN 1.021 nan 8.190 nan 0.000 0.431 9 K N 4.733 125.182 120.400 0.081 0.000 2.207 9 K HA 0.933 5.253 4.320 -0.000 0.000 0.255 9 K C -1.359 175.227 176.600 -0.023 0.000 0.941 9 K CA -0.846 55.465 56.287 0.040 0.000 0.825 9 K CB 2.125 34.690 32.500 0.108 0.000 1.119 9 K HN 0.928 nan 8.250 nan 0.000 0.430 10 L N -1.699 119.497 121.223 -0.045 0.000 2.724 10 L HA 0.297 4.637 4.340 -0.000 0.000 0.258 10 L C -1.566 175.275 176.870 -0.048 0.000 0.967 10 L CA -0.929 53.878 54.840 -0.055 0.000 0.891 10 L CB 1.669 43.671 42.059 -0.094 0.000 1.456 10 L HN 0.791 nan 8.230 nan 0.000 0.416 11 Q N 1.498 121.278 119.800 -0.032 0.000 2.400 11 Q HA 0.741 5.081 4.340 -0.000 0.000 0.255 11 Q C -0.634 175.349 176.000 -0.029 0.000 1.008 11 Q CA -0.838 54.958 55.803 -0.012 0.000 0.841 11 Q CB 1.970 30.716 28.738 0.013 0.000 1.220 11 Q HN 0.775 nan 8.270 nan 0.000 0.474 12 V N -0.296 119.579 119.914 -0.065 0.000 2.769 12 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 12 V C 0.457 176.593 176.094 0.070 0.000 1.058 12 V CA -0.808 61.453 62.300 -0.064 0.000 0.952 12 V CB 1.142 32.825 31.823 -0.233 0.000 1.019 12 V HN 0.919 nan 8.190 nan 0.000 0.445 13 A N 2.360 125.230 122.820 0.084 0.000 2.521 13 A HA 0.562 4.882 4.320 -0.000 0.000 0.237 13 A C 1.609 179.333 177.584 0.234 0.000 1.087 13 A CA 0.626 52.736 52.037 0.122 0.000 0.777 13 A CB -0.405 18.641 19.000 0.076 0.000 1.035 13 A HN 2.044 nan 8.150 nan 0.000 0.510 14 A N 1.251 124.158 122.820 0.146 0.000 1.830 14 A HA 0.268 4.588 4.320 -0.000 0.000 0.214 14 A C 1.633 179.242 177.584 0.042 0.000 1.218 14 A CA 1.659 53.749 52.037 0.088 0.000 0.628 14 A CB -1.236 17.776 19.000 0.020 0.000 0.860 14 A HN 1.892 nan 8.150 nan 0.000 0.454 15 G N -0.638 108.169 108.800 0.012 0.000 3.727 15 G HA2 0.512 4.472 3.960 -0.000 0.000 0.301 15 G HA3 0.512 4.472 3.960 -0.000 0.000 0.301 15 G C -0.481 174.435 174.900 0.027 0.000 1.128 15 G CA 0.065 45.160 45.100 -0.008 0.000 1.545 15 G HN 0.541 nan 8.290 nan 0.000 0.555 16 M N 1.280 120.921 119.600 0.070 0.000 2.439 16 M HA 0.523 5.003 4.480 -0.000 0.000 0.281 16 M C -1.810 174.528 176.300 0.063 0.000 1.011 16 M CA -0.257 55.075 55.300 0.052 0.000 0.869 16 M CB 1.279 33.901 32.600 0.037 0.000 1.922 16 M HN 0.730 nan 8.290 nan 0.000 0.530 17 A N 3.169 126.006 122.820 0.028 0.000 2.511 17 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 17 A C -0.076 177.507 177.584 -0.001 0.000 1.098 17 A CA 0.352 52.389 52.037 0.000 0.000 0.643 17 A CB 1.306 20.281 19.000 -0.042 0.000 1.302 17 A HN 1.518 nan 8.150 nan 0.000 0.446 18 N N -2.106 116.592 118.700 -0.002 0.000 2.949 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 18 N C -2.255 173.257 175.510 0.003 0.000 1.101 18 N CA 1.273 54.328 53.050 0.008 0.000 1.016 18 N CB -1.492 37.002 38.487 0.012 0.000 0.978 18 N HN 0.699 nan 8.380 nan 0.000 0.558 19 P HA 0.104 nan 4.420 nan 0.000 0.268 19 P C 0.634 177.928 177.300 -0.009 0.000 1.205 19 P CA 0.287 63.385 63.100 -0.004 0.000 0.771 19 P CB 1.588 33.286 31.700 -0.004 0.000 0.858 20 S N 3.670 119.365 115.700 -0.008 0.000 2.351 20 S HA -0.080 4.390 4.470 -0.000 0.000 0.220 20 S C -0.753 173.837 174.600 -0.018 0.000 1.035 20 S CA 1.772 59.965 58.200 -0.013 0.000 1.031 20 S CB -1.658 61.536 63.200 -0.010 0.000 0.928 20 S HN 0.364 nan 8.310 nan 0.000 0.433 21 P HA -0.035 nan 4.420 nan 0.000 0.213 21 P C -1.417 175.870 177.300 -0.022 0.000 1.170 21 P CA 1.857 64.946 63.100 -0.017 0.000 0.902 21 P CB -0.976 30.716 31.700 -0.012 0.000 0.789 22 P HA -0.121 nan 4.420 nan 0.000 0.211 22 P C 1.363 178.641 177.300 -0.037 0.000 1.179 22 P CA 1.422 64.507 63.100 -0.025 0.000 0.910 22 P CB -0.546 31.143 31.700 -0.020 0.000 0.785 23 V N -5.201 114.691 119.914 -0.037 0.000 6.292 23 V HA 0.671 4.791 4.120 -0.000 0.000 0.171 23 V C 1.650 177.714 176.094 -0.050 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 -0.034 0.000 2.044 23 V HN 0.411 nan 8.190 nan 0.000 0.328 24 G N 0.643 109.417 108.800 -0.044 0.000 2.704 24 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.344 24 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.344 24 G C -0.646 174.221 174.900 -0.055 0.000 1.200 24 G CA 1.151 46.227 45.100 -0.040 0.000 0.962 24 G HN 0.672 nan 8.290 nan 0.000 0.552 25 P HA -0.049 nan 4.420 nan 0.000 0.217 25 P C 2.201 179.464 177.300 -0.061 0.000 1.148 25 P CA 3.106 66.179 63.100 -0.045 0.000 0.834 25 P CB -0.397 31.282 31.700 -0.034 0.000 0.783 26 A N 0.252 123.030 122.820 -0.070 0.000 1.842 26 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 26 A C 2.063 179.581 177.584 -0.111 0.000 1.206 26 A CA 2.425 54.411 52.037 -0.084 0.000 0.630 26 A CB -1.752 17.193 19.000 -0.091 0.000 0.839 26 A HN 0.330 nan 8.150 nan 0.000 0.447 27 L N -3.091 118.040 121.223 -0.153 0.000 2.529 27 L HA 0.379 4.719 4.340 -0.000 0.000 0.223 27 L C 2.073 178.845 176.870 -0.164 0.000 1.113 27 L CA 0.897 55.616 54.840 -0.202 0.000 0.861 27 L CB -0.769 41.082 42.059 -0.346 0.000 1.012 27 L HN 0.261 nan 8.230 nan 0.000 0.461 28 G N 0.234 108.963 108.800 -0.118 0.000 2.432 28 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 28 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 28 G C 1.486 176.351 174.900 -0.058 0.000 1.135 28 G CA 0.417 45.470 45.100 -0.078 0.000 0.767 28 G HN 0.375 nan 8.290 nan 0.000 0.550 29 Q N 0.185 119.948 119.800 -0.061 0.000 2.124 29 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 29 Q C 2.558 178.531 176.000 -0.045 0.000 0.977 29 Q CA 0.896 56.671 55.803 -0.047 0.000 0.850 29 Q CB -0.386 28.323 28.738 -0.049 0.000 0.901 29 Q HN 0.455 nan 8.270 nan 0.000 0.429 30 Q N -0.619 119.143 119.800 -0.064 0.000 2.364 30 Q HA -0.018 4.322 4.340 -0.000 0.000 0.207 30 Q C 0.829 176.811 176.000 -0.030 0.000 0.970 30 Q CA 1.123 56.892 55.803 -0.056 0.000 0.888 30 Q CB 0.121 28.807 28.738 -0.087 0.000 0.951 30 Q HN 0.618 nan 8.270 nan 0.000 0.469 31 G N 0.089 108.873 108.800 -0.027 0.000 2.141 31 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.195 31 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.195 31 G C 0.062 174.981 174.900 0.032 0.000 1.012 31 G CA 0.112 45.216 45.100 0.007 0.000 0.696 31 G HN 0.168 nan 8.290 nan 0.000 0.508 32 V N 0.836 120.737 119.914 -0.023 0.000 2.881 32 V HA 0.267 4.387 4.120 -0.000 0.000 0.303 32 V C 0.669 176.804 176.094 0.069 0.000 1.070 32 V CA -0.608 61.674 62.300 -0.031 0.000 1.074 32 V CB 1.265 32.876 31.823 -0.353 0.000 1.012 32 V HN 0.373 nan 8.190 nan 0.000 0.482 33 N N 4.059 122.952 118.700 0.322 0.000 2.719 33 N HA 0.195 4.935 4.740 -0.000 0.000 0.243 33 N C 1.023 176.686 175.510 0.256 0.000 1.104 33 N CA -0.329 52.910 53.050 0.315 0.000 0.981 33 N CB 1.016 39.735 38.487 0.386 0.000 1.290 33 N HN 0.486 nan 8.380 nan 0.000 0.513 34 I N 1.038 121.669 120.570 0.102 0.000 2.113 34 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 34 I C 2.417 178.618 176.117 0.141 0.000 1.064 34 I CA 1.316 62.667 61.300 0.086 0.000 1.320 34 I CB -0.610 37.412 38.000 0.037 0.000 1.028 34 I HN 0.466 nan 8.210 nan 0.000 0.406 35 M N 0.766 120.439 119.600 0.120 0.000 2.106 35 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 35 M C 2.213 178.597 176.300 0.141 0.000 1.068 35 M CA 1.962 57.325 55.300 0.105 0.000 1.100 35 M CB -0.802 31.848 32.600 0.083 0.000 1.351 35 M HN 0.366 nan 8.290 nan 0.000 0.404 36 E N -1.044 119.285 120.200 0.215 0.000 2.047 36 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 36 E C 1.980 178.785 176.600 0.343 0.000 0.987 36 E CA 1.249 57.800 56.400 0.252 0.000 0.799 36 E CB -0.357 29.493 29.700 0.250 0.000 0.752 36 E HN 0.456 nan 8.360 nan 0.000 0.449 37 F N 1.987 122.113 119.950 0.293 0.000 2.075 37 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 37 F C 2.630 178.432 175.800 0.003 0.000 1.113 37 F CA 1.635 59.681 58.000 0.078 0.000 1.218 37 F CB -0.971 37.845 39.000 -0.307 0.000 0.984 37 F HN 0.384 nan 8.300 nan 0.000 0.472 38 C N 0.590 119.837 119.300 -0.088 0.000 2.398 38 C HA -0.232 4.228 4.460 -0.000 0.000 0.276 38 C C 2.694 177.629 174.990 -0.091 0.000 1.222 38 C CA 1.587 60.516 59.018 -0.150 0.000 1.746 38 C CB -1.770 25.959 27.740 -0.019 0.000 2.039 38 C HN 0.613 nan 8.230 nan 0.000 0.470 39 K N 1.475 121.867 120.400 -0.013 0.000 2.167 39 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 39 K C 2.317 178.932 176.600 0.025 0.000 1.052 39 K CA 1.183 57.477 56.287 0.012 0.000 0.956 39 K CB -0.334 32.189 32.500 0.039 0.000 0.735 39 K HN 0.564 nan 8.250 nan 0.000 0.451 40 A N 0.737 123.594 122.820 0.061 0.000 1.897 40 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 40 A C 1.907 179.612 177.584 0.203 0.000 1.181 40 A CA 0.934 53.080 52.037 0.181 0.000 0.620 40 A CB -0.678 18.535 19.000 0.355 0.000 0.821 40 A HN 0.458 nan 8.150 nan 0.000 0.443 41 F N 1.833 121.621 119.950 -0.270 0.000 2.014 41 F HA -0.197 4.330 4.527 -0.000 0.000 0.295 41 F C 2.049 177.793 175.800 -0.095 0.000 1.145 41 F CA 2.135 59.962 58.000 -0.288 0.000 1.178 41 F CB -0.516 37.898 39.000 -0.977 0.000 0.972 41 F HN 0.218 nan 8.300 nan 0.000 0.476 42 N N 1.082 119.650 118.700 -0.219 0.000 2.247 42 N HA -0.240 4.500 4.740 -0.000 0.000 0.189 42 N C 1.941 177.333 175.510 -0.197 0.000 1.009 42 N CA 1.334 54.238 53.050 -0.244 0.000 0.872 42 N CB -0.857 37.589 38.487 -0.069 0.000 0.980 42 N HN 0.477 nan 8.380 nan 0.000 0.436 43 A N 1.440 124.194 122.820 -0.109 0.000 1.849 43 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 43 A C 2.211 179.742 177.584 -0.089 0.000 1.202 43 A CA 1.927 53.928 52.037 -0.060 0.000 0.629 43 A CB -0.567 18.435 19.000 0.004 0.000 0.834 43 A HN 0.322 nan 8.150 nan 0.000 0.447 44 K N -1.434 118.905 120.400 -0.100 0.000 2.305 44 K HA -0.033 4.287 4.320 -0.000 0.000 0.199 44 K C 1.807 178.298 176.600 -0.183 0.000 1.047 44 K CA 1.219 57.440 56.287 -0.110 0.000 0.976 44 K CB -0.137 32.319 32.500 -0.075 0.000 0.765 44 K HN 0.470 nan 8.250 nan 0.000 0.474 45 T N 1.741 116.089 114.554 -0.343 0.000 2.788 45 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 45 T C 1.044 175.610 174.700 -0.222 0.000 1.044 45 T CA 1.440 63.292 62.100 -0.413 0.000 1.139 45 T CB -0.227 68.141 68.868 -0.833 0.000 0.867 45 T HN 0.309 nan 8.240 nan 0.000 0.454 46 D N 0.872 121.167 120.400 -0.176 0.000 2.123 46 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 46 D C 2.374 178.627 176.300 -0.078 0.000 0.992 46 D CA 1.154 55.092 54.000 -0.104 0.000 0.833 46 D CB -0.350 40.402 40.800 -0.081 0.000 0.954 46 D HN 0.328 nan 8.370 nan 0.000 0.455 47 S N 0.084 115.737 115.700 -0.078 0.000 2.355 47 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 47 S C 2.219 176.787 174.600 -0.053 0.000 1.031 47 S CA 0.516 58.682 58.200 -0.056 0.000 0.993 47 S CB -0.225 62.944 63.200 -0.052 0.000 0.859 47 S HN 0.149 nan 8.310 nan 0.000 0.453 48 I N 1.360 121.889 120.570 -0.067 0.000 2.099 48 I HA -0.122 4.048 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 1.391 62.659 61.300 -0.052 0.000 1.324 48 I CB -0.235 37.728 38.000 -0.062 0.000 1.037 48 I HN 0.561 nan 8.210 nan 0.000 0.401 49 E N 0.081 120.251 120.200 -0.049 0.000 2.935 49 E HA 0.311 4.661 4.350 -0.000 0.000 0.321 49 E C -1.431 175.149 176.600 -0.034 0.000 1.070 49 E CA -0.802 55.580 56.400 -0.031 0.000 0.882 49 E CB 0.854 30.546 29.700 -0.013 0.000 1.224 49 E HN 0.043 nan 8.360 nan 0.000 0.445 50 K N 0.591 120.975 120.400 -0.026 0.000 2.156 50 K HA 0.664 4.984 4.320 -0.000 0.000 0.250 50 K C 0.705 177.303 176.600 -0.003 0.000 0.955 50 K CA -0.287 55.989 56.287 -0.020 0.000 0.855 50 K CB 1.708 34.194 32.500 -0.024 0.000 1.101 50 K HN 0.896 nan 8.250 nan 0.000 0.434 51 G N 0.827 109.631 108.800 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 -0.472 174.440 174.900 0.021 0.000 0.982 51 G CA -0.221 44.887 45.100 0.013 0.000 0.632 51 G HN 0.309 nan 8.290 nan 0.000 0.529 52 L N 1.585 122.823 121.223 0.026 0.000 2.319 52 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 52 L C -2.245 174.660 176.870 0.058 0.000 1.005 52 L CA -2.008 52.853 54.840 0.035 0.000 0.828 52 L CB 1.740 43.816 42.059 0.028 0.000 1.227 52 L HN -0.190 nan 8.230 nan 0.000 0.415 53 P HA 0.144 nan 4.420 nan 0.000 0.261 53 P C -0.662 176.697 177.300 0.099 0.000 1.203 53 P CA 0.492 63.641 63.100 0.081 0.000 0.767 53 P CB 0.223 31.955 31.700 0.053 0.000 0.785 54 I N 6.710 127.377 120.570 0.163 0.000 2.362 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 54 I C -2.061 174.167 176.117 0.184 0.000 0.994 54 I CA -2.829 58.580 61.300 0.183 0.000 1.158 54 I CB 2.255 40.398 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 -0.763 176.606 177.300 0.115 0.000 1.262 55 P CA -0.031 63.117 63.100 0.080 0.000 0.773 55 P CB 2.098 33.831 31.700 0.055 0.000 0.879 56 V N 4.907 124.876 119.914 0.090 0.000 2.769 56 V HA 0.363 4.483 4.120 -0.000 0.000 0.312 56 V C -0.689 175.440 176.094 0.058 0.000 1.061 56 V CA -0.939 61.456 62.300 0.159 0.000 0.931 56 V CB 2.525 34.525 31.823 0.294 0.000 1.010 56 V HN 0.209 nan 8.190 nan 0.000 0.433 57 V N 7.661 127.607 119.914 0.055 0.000 2.294 57 V HA 0.426 4.546 4.120 -0.000 0.000 0.272 57 V C -0.191 175.862 176.094 -0.067 0.000 1.027 57 V CA -0.414 61.838 62.300 -0.079 0.000 0.823 57 V CB 0.893 32.573 31.823 -0.238 0.000 1.030 57 V HN 0.680 nan 8.190 nan 0.000 0.457 58 I N 4.233 124.719 120.570 -0.139 0.000 2.396 58 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 58 I C 0.836 176.888 176.117 -0.109 0.000 1.056 58 I CA 0.763 61.938 61.300 -0.208 0.000 1.365 58 I CB 1.166 38.786 38.000 -0.634 0.000 1.407 58 I HN 0.482 nan 8.210 nan 0.000 0.509 59 T N 6.183 120.699 114.554 -0.064 0.000 2.801 59 T HA 0.450 4.800 4.350 -0.000 0.000 0.306 59 T C 0.033 174.559 174.700 -0.289 0.000 1.020 59 T CA -0.478 61.562 62.100 -0.099 0.000 0.948 59 T CB 0.615 69.408 68.868 -0.124 0.000 0.962 59 T HN 0.176 nan 8.240 nan 0.000 0.465 60 V N 4.390 124.184 119.914 -0.199 0.000 2.686 60 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 60 V C -0.505 175.436 176.094 -0.256 0.000 1.057 60 V CA -0.663 61.522 62.300 -0.192 0.000 1.012 60 V CB 0.496 32.291 31.823 -0.047 0.000 1.006 60 V HN 0.694 nan 8.190 nan 0.000 0.477 61 Y N 1.236 121.605 120.300 0.115 0.000 2.618 61 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 61 Y C 1.367 177.301 175.900 0.057 0.000 1.168 61 Y CA -0.445 57.700 58.100 0.075 0.000 1.269 61 Y CB 0.829 39.325 38.460 0.061 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.368 122.593 122.820 0.234 0.000 2.019 62 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 62 A C 1.013 178.665 177.584 0.113 0.000 1.164 62 A CA 1.691 53.804 52.037 0.127 0.000 0.644 62 A CB -0.651 18.403 19.000 0.090 0.000 0.805 62 A HN 0.769 nan 8.150 nan 0.000 0.449 63 D N 0.047 120.532 120.400 0.142 0.000 2.344 63 D HA 0.097 4.737 4.640 -0.000 0.000 0.242 63 D C 0.704 177.077 176.300 0.121 0.000 1.159 63 D CA 0.654 54.718 54.000 0.106 0.000 0.859 63 D CB -0.170 40.682 40.800 0.086 0.000 0.925 63 D HN 0.573 nan 8.370 nan 0.000 0.510 64 R N -1.044 119.534 120.500 0.129 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.277 176.679 176.300 0.169 0.000 1.238 64 R CA 1.042 57.217 56.100 0.124 0.000 0.937 64 R CB -2.987 27.367 30.300 0.091 0.000 1.340 64 R HN 0.134 nan 8.270 nan 0.000 0.552 65 S N -0.704 115.107 115.700 0.185 0.000 2.632 65 S HA 0.811 5.281 4.470 -0.000 0.000 0.267 65 S C -0.040 174.664 174.600 0.174 0.000 1.193 65 S CA -0.073 58.202 58.200 0.126 0.000 1.003 65 S CB 0.367 63.661 63.200 0.158 0.000 1.073 65 S HN 0.778 nan 8.310 nan 0.000 0.553 66 F N -1.809 118.194 119.950 0.087 0.000 2.807 66 F HA 0.665 5.192 4.527 -0.000 0.000 0.316 66 F C -0.706 175.153 175.800 0.099 0.000 1.162 66 F CA -0.777 57.157 58.000 -0.109 0.000 0.910 66 F CB 1.172 40.093 39.000 -0.132 0.000 1.314 66 F HN 0.582 nan 8.300 nan 0.000 0.454 67 T N 0.838 115.617 114.554 0.375 0.000 2.841 67 T HA 0.869 5.219 4.350 -0.000 0.000 0.296 67 T C -2.126 172.917 174.700 0.571 0.000 1.166 67 T CA -0.559 61.817 62.100 0.461 0.000 1.007 67 T CB 1.547 70.572 68.868 0.261 0.000 1.253 67 T HN 1.346 nan 8.240 nan 0.000 0.511 68 F N -0.034 120.034 119.950 0.198 0.000 2.672 68 F HA 0.723 5.250 4.527 0.000 0.000 0.311 68 F C -1.864 174.020 175.800 0.141 0.000 1.113 68 F CA -1.344 56.749 58.000 0.155 0.000 0.996 68 F CB 0.501 39.674 39.000 0.289 0.000 1.286 68 F HN 0.316 nan 8.300 nan 0.000 0.441 69 V N 1.999 121.978 119.914 0.109 0.000 2.370 69 V HA 0.483 4.603 4.120 -0.000 0.000 0.283 69 V C -0.172 175.997 176.094 0.125 0.000 1.023 69 V CA -0.498 61.816 62.300 0.024 0.000 0.857 69 V CB 1.543 33.361 31.823 -0.008 0.000 0.985 69 V HN 0.915 nan 8.190 nan 0.000 0.443 70 T N 6.395 121.019 114.554 0.118 0.000 2.723 70 T HA 0.335 4.685 4.350 -0.000 0.000 0.297 70 T C 0.244 175.005 174.700 0.101 0.000 0.925 70 T CA -0.295 61.917 62.100 0.186 0.000 1.030 70 T CB 0.372 69.349 68.868 0.183 0.000 0.905 70 T HN 0.578 nan 8.240 nan 0.000 0.502 71 K N 1.464 121.926 120.400 0.103 0.000 2.632 71 K HA 0.526 4.846 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 0.063 0.000 1.045 71 K CB 0.376 32.906 32.500 0.050 0.000 1.400 71 K HN 0.607 nan 8.250 nan 0.000 0.522 72 T N 0.073 114.655 114.554 0.047 0.000 2.899 72 T HA 0.286 4.636 4.350 -0.000 0.000 0.284 72 T C -2.332 172.397 174.700 0.049 0.000 1.004 72 T CA -1.798 60.328 62.100 0.042 0.000 1.043 72 T CB 0.996 69.881 68.868 0.028 0.000 1.013 72 T HN 0.269 nan 8.240 nan 0.000 0.518 73 P HA 0.250 nan 4.420 nan 0.000 0.269 73 P C -2.630 174.692 177.300 0.036 0.000 1.215 73 P CA -1.314 61.814 63.100 0.048 0.000 0.780 73 P CB -0.768 30.957 31.700 0.043 0.000 0.898 74 P HA -0.093 nan 4.420 nan 0.000 0.269 74 P C 0.798 178.111 177.300 0.022 0.000 1.205 74 P CA 0.509 63.625 63.100 0.027 0.000 0.780 74 P CB 0.089 31.804 31.700 0.025 0.000 0.858 75 A N 2.462 125.293 122.820 0.018 0.000 2.014 75 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 75 A C 2.042 179.635 177.584 0.014 0.000 1.163 75 A CA 1.744 53.791 52.037 0.015 0.000 0.652 75 A CB -1.372 17.636 19.000 0.013 0.000 0.808 75 A HN 0.548 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 0.040 4.360 4.320 -0.000 0.000 0.215 76 A C 2.295 179.887 177.584 0.013 0.000 1.181 76 A CA 1.890 53.934 52.037 0.012 0.000 0.620 76 A CB -1.132 17.875 19.000 0.011 0.000 0.821 76 A HN 1.071 nan 8.150 nan 0.000 0.443 77 V N -1.842 118.081 119.914 0.016 0.000 2.427 77 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 77 V C 2.229 178.332 176.094 0.016 0.000 1.051 77 V CA 1.806 64.116 62.300 0.017 0.000 1.048 77 V CB -0.986 30.850 31.823 0.022 0.000 0.666 77 V HN 0.426 nan 8.190 nan 0.000 0.456 78 L N -0.562 120.670 121.223 0.016 0.000 2.141 78 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 78 L C 2.633 179.509 176.870 0.011 0.000 1.094 78 L CA 1.358 56.206 54.840 0.014 0.000 0.763 78 L CB -0.404 41.663 42.059 0.014 0.000 0.908 78 L HN 0.317 nan 8.230 nan 0.000 0.437 79 L N -0.667 120.563 121.223 0.011 0.000 2.179 79 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 79 L C 2.526 179.400 176.870 0.008 0.000 1.096 79 L CA 0.936 55.781 54.840 0.009 0.000 0.779 79 L CB -0.307 41.757 42.059 0.008 0.000 0.922 79 L HN 0.196 nan 8.230 nan 0.000 0.443 80 K N 0.907 121.312 120.400 0.009 0.000 2.057 80 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 80 K C 2.134 178.739 176.600 0.008 0.000 1.050 80 K CA 1.703 57.995 56.287 0.008 0.000 0.935 80 K CB -0.053 32.453 32.500 0.009 0.000 0.715 80 K HN 0.370 nan 8.250 nan 0.000 0.439 81 K N 0.595 121.000 120.400 0.009 0.000 2.062 81 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 81 K C 2.182 178.786 176.600 0.007 0.000 1.051 81 K CA 1.255 57.547 56.287 0.008 0.000 0.941 81 K CB -0.242 32.264 32.500 0.009 0.000 0.719 81 K HN 0.005 nan 8.250 nan 0.000 0.440 82 A N 1.536 124.360 122.820 0.007 0.000 1.933 82 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 82 A C 2.422 180.009 177.584 0.005 0.000 1.175 82 A CA 1.646 53.686 52.037 0.006 0.000 0.628 82 A CB -0.764 18.240 19.000 0.006 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.444 83 A N -2.131 120.692 122.820 0.005 0.000 2.123 83 A HA 0.395 4.715 4.320 -0.000 0.000 0.214 83 A C 1.939 179.526 177.584 0.004 0.000 1.152 83 A CA 1.307 53.347 52.037 0.005 0.000 0.728 83 A CB -0.776 18.227 19.000 0.005 0.000 0.814 83 A HN 1.878 nan 8.150 nan 0.000 0.464 84 G N -0.457 108.346 108.800 0.005 0.000 2.159 84 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 84 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 84 G C 0.302 175.205 174.900 0.004 0.000 0.977 84 G CA 0.415 45.517 45.100 0.004 0.000 0.652 84 G HN 1.263 nan 8.290 nan 0.000 0.531 85 I N -3.367 117.206 120.570 0.005 0.000 2.918 85 I HA 0.736 4.906 4.170 -0.000 0.000 0.316 85 I C 1.166 177.286 176.117 0.005 0.000 1.001 85 I CA -1.131 60.172 61.300 0.005 0.000 1.142 85 I CB 1.016 39.019 38.000 0.004 0.000 1.356 85 I HN -0.098 nan 8.210 nan 0.000 0.524 86 K N 1.207 121.610 120.400 0.005 0.000 2.190 86 K HA 0.250 4.570 4.320 -0.000 0.000 0.202 86 K C 0.463 177.066 176.600 0.006 0.000 1.045 86 K CA 0.409 56.699 56.287 0.005 0.000 0.976 86 K CB 0.292 32.795 32.500 0.005 0.000 0.849 86 K HN 0.680 nan 8.250 nan 0.000 0.468 87 S N -0.538 115.165 115.700 0.005 0.000 2.751 87 S HA 0.497 4.967 4.470 -0.000 0.000 0.310 87 S C 0.273 174.876 174.600 0.004 0.000 1.128 87 S CA -0.837 57.365 58.200 0.004 0.000 0.931 87 S CB 1.638 64.840 63.200 0.004 0.000 1.177 87 S HN 0.329 nan 8.310 nan 0.000 0.530 88 G N 0.495 109.298 108.800 0.004 0.000 2.481 88 G HA2 0.272 4.232 3.960 -0.000 0.000 0.251 88 G HA3 0.272 4.232 3.960 -0.000 0.000 0.251 88 G C 0.964 175.866 174.900 0.003 0.000 1.492 88 G CA 0.380 45.483 45.100 0.004 0.000 1.060 88 G HN 0.589 nan 8.290 nan 0.000 0.553 89 S N -2.197 113.505 115.700 0.003 0.000 2.475 89 S HA 0.273 4.743 4.470 -0.000 0.000 0.224 89 S C 1.997 176.598 174.600 0.002 0.000 1.042 89 S CA 1.240 59.441 58.200 0.003 0.000 0.935 89 S CB -0.447 62.754 63.200 0.003 0.000 0.801 89 S HN 2.072 nan 8.310 nan 0.000 0.509 90 G N 1.978 110.779 108.800 0.002 0.000 2.458 90 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 90 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 90 G C 0.309 175.210 174.900 0.001 0.000 1.113 90 G CA 0.637 45.738 45.100 0.001 0.000 0.655 90 G HN 0.804 nan 8.290 nan 0.000 0.513 91 K N 0.240 120.640 120.400 0.001 0.000 3.146 91 K HA 0.551 4.871 4.320 -0.000 0.000 0.168 91 K C -3.036 173.565 176.600 0.002 0.000 1.075 91 K CA -1.820 54.467 56.287 0.001 0.000 0.843 91 K CB 2.027 34.527 32.500 0.001 0.000 1.002 91 K HN 0.173 nan 8.250 nan 0.000 0.597 92 P HA -0.128 nan 4.420 nan 0.000 0.265 92 P C -0.231 177.070 177.300 0.002 0.000 1.167 92 P CA 0.842 63.943 63.100 0.002 0.000 0.760 92 P CB 0.270 31.971 31.700 0.002 0.000 0.783 93 N N -0.248 118.454 118.700 0.002 0.000 2.624 93 N HA -0.316 4.424 4.740 -0.000 0.000 0.222 93 N C 1.075 176.586 175.510 0.002 0.000 0.908 93 N CA 1.835 54.887 53.050 0.002 0.000 1.919 93 N CB -1.059 37.429 38.487 0.002 0.000 0.893 93 N HN 0.481 nan 8.380 nan 0.000 0.549 94 K N 0.508 120.909 120.400 0.002 0.000 1.984 94 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 94 K C 0.326 176.927 176.600 0.001 0.000 1.046 94 K CA 1.480 57.768 56.287 0.001 0.000 0.934 94 K CB -0.115 32.385 32.500 0.001 0.000 0.717 94 K HN 0.253 nan 8.250 nan 0.000 0.438 95 D N 0.368 120.769 120.400 0.002 0.000 2.593 95 D HA 0.167 4.807 4.640 -0.000 0.000 0.251 95 D C -1.567 174.735 176.300 0.002 0.000 1.140 95 D CA -0.681 53.320 54.000 0.002 0.000 0.855 95 D CB 1.046 41.847 40.800 0.001 0.000 1.267 95 D HN -0.281 nan 8.370 nan 0.000 0.532 96 K N 2.548 122.949 120.400 0.002 0.000 2.258 96 K HA 0.282 4.602 4.320 -0.000 0.000 0.284 96 K C 0.601 177.203 176.600 0.002 0.000 1.051 96 K CA -0.467 55.822 56.287 0.002 0.000 0.923 96 K CB 1.609 34.111 32.500 0.002 0.000 1.046 96 K HN 0.249 nan 8.250 nan 0.000 0.474 97 V N 1.039 120.955 119.914 0.003 0.000 2.825 97 V HA 0.212 4.332 4.120 -0.000 0.000 0.246 97 V C 0.939 177.035 176.094 0.003 0.000 1.068 97 V CA 1.222 63.524 62.300 0.003 0.000 1.088 97 V CB 0.107 31.932 31.823 0.003 0.000 0.733 97 V HN 0.874 nan 8.190 nan 0.000 0.468 98 G N 0.060 108.862 108.800 0.003 0.000 2.645 98 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 98 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 98 G C -1.554 173.348 174.900 0.003 0.000 1.415 98 G CA -0.660 44.442 45.100 0.003 0.000 0.785 98 G HN 0.284 nan 8.290 nan 0.000 0.483 99 K N -1.299 119.103 120.400 0.003 0.000 2.512 99 K HA 0.810 5.130 4.320 -0.000 0.000 0.263 99 K C -1.627 174.975 176.600 0.003 0.000 0.966 99 K CA -0.992 55.297 56.287 0.003 0.000 0.851 99 K CB 2.584 35.086 32.500 0.003 0.000 1.395 99 K HN 0.317 nan 8.250 nan 0.000 0.440 100 I N 2.012 122.584 120.570 0.004 0.000 2.569 100 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 100 I C -0.081 176.038 176.117 0.003 0.000 1.088 100 I CA -0.541 60.762 61.300 0.004 0.000 1.047 100 I CB 1.924 39.926 38.000 0.004 0.000 1.237 100 I HN 0.962 nan 8.210 nan 0.000 0.421 101 S N 5.517 121.219 115.700 0.003 0.000 2.572 101 S HA 0.235 4.705 4.470 -0.000 0.000 0.279 101 S C 1.175 175.777 174.600 0.003 0.000 1.341 101 S CA -0.373 57.828 58.200 0.003 0.000 1.043 101 S CB 1.338 64.540 63.200 0.003 0.000 0.887 101 S HN 0.739 nan 8.310 nan 0.000 0.516 102 R N 1.503 122.005 120.500 0.003 0.000 2.200 102 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 102 R C 2.136 178.438 176.300 0.003 0.000 1.127 102 R CA 1.331 57.433 56.100 0.003 0.000 0.989 102 R CB -0.887 29.415 30.300 0.003 0.000 0.869 102 R HN 0.876 nan 8.270 nan 0.000 0.459 103 A N 0.591 123.413 122.820 0.003 0.000 1.873 103 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 103 A C 1.991 179.577 177.584 0.003 0.000 1.186 103 A CA 1.266 53.305 52.037 0.003 0.000 0.616 103 A CB -0.381 18.620 19.000 0.002 0.000 0.823 103 A HN 0.458 nan 8.150 nan 0.000 0.442 104 Q N -0.323 119.479 119.800 0.003 0.000 2.124 104 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 104 Q C 2.081 178.084 176.000 0.005 0.000 0.977 104 Q CA 1.316 57.121 55.803 0.004 0.000 0.850 104 Q CB -0.386 28.355 28.738 0.004 0.000 0.901 104 Q HN 0.680 nan 8.270 nan 0.000 0.429 105 L N 0.592 121.818 121.223 0.005 0.000 2.043 105 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 105 L C 2.702 179.575 176.870 0.005 0.000 1.075 105 L CA 1.583 56.426 54.840 0.005 0.000 0.752 105 L CB -0.557 41.505 42.059 0.005 0.000 0.891 105 L HN 0.356 nan 8.230 nan 0.000 0.432 106 Q N 0.274 120.077 119.800 0.004 0.000 2.050 106 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 106 Q C 2.052 178.055 176.000 0.005 0.000 0.980 106 Q CA 1.723 57.529 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 0.532 nan 8.270 nan 0.000 0.424 107 E N 0.413 120.616 120.200 0.004 0.000 2.049 107 E HA -0.223 4.127 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 1.604 58.007 56.400 0.004 0.000 0.809 107 E CB -0.275 29.428 29.700 0.004 0.000 0.749 107 E HN 0.458 nan 8.360 nan 0.000 0.450 108 I N 1.203 121.777 120.570 0.006 0.000 2.335 108 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 108 I C 2.532 178.654 176.117 0.008 0.000 1.129 108 I CA 0.898 62.203 61.300 0.008 0.000 1.402 108 I CB -0.365 37.640 38.000 0.009 0.000 1.069 108 I HN 0.095 nan 8.210 nan 0.000 0.424 109 A N 0.284 123.108 122.820 0.007 0.000 1.969 109 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 109 A C 2.254 179.842 177.584 0.007 0.000 1.169 109 A CA 1.278 53.319 52.037 0.007 0.000 0.635 109 A CB -0.413 18.591 19.000 0.006 0.000 0.810 109 A HN 0.483 nan 8.150 nan 0.000 0.445 110 Q N -0.913 118.890 119.800 0.006 0.000 2.083 110 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 110 Q C 2.129 178.132 176.000 0.006 0.000 0.969 110 Q CA 1.799 57.605 55.803 0.005 0.000 0.838 110 Q CB -0.427 28.313 28.738 0.004 0.000 0.900 110 Q HN 0.623 nan 8.270 nan 0.000 0.436 111 T N 1.511 116.069 114.554 0.007 0.000 2.708 111 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 111 T C 1.488 176.194 174.700 0.010 0.000 1.037 111 T CA 1.257 63.362 62.100 0.008 0.000 1.146 111 T CB -0.080 68.794 68.868 0.010 0.000 0.865 111 T HN 0.198 nan 8.240 nan 0.000 0.435 112 K N 1.028 121.435 120.400 0.011 0.000 2.487 112 K HA 0.341 4.661 4.320 -0.000 0.000 0.192 112 K C 2.405 179.012 176.600 0.011 0.000 1.027 112 K CA 0.297 56.592 56.287 0.013 0.000 1.054 112 K CB -0.024 32.485 32.500 0.014 0.000 0.824 112 K HN 0.241 nan 8.250 nan 0.000 0.510 113 A N 1.851 124.677 122.820 0.009 0.000 1.997 113 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 113 A C 2.363 179.952 177.584 0.007 0.000 1.172 113 A CA 2.068 54.109 52.037 0.007 0.000 0.645 113 A CB -0.559 18.444 19.000 0.006 0.000 0.813 113 A HN 0.362 nan 8.150 nan 0.000 0.454 114 A N -0.361 122.463 122.820 0.008 0.000 1.898 114 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 114 A C 1.739 179.328 177.584 0.009 0.000 1.181 114 A CA 1.715 53.757 52.037 0.007 0.000 0.620 114 A CB -0.370 18.634 19.000 0.007 0.000 0.819 114 A HN 0.512 nan 8.150 nan 0.000 0.442 115 D N -0.837 119.569 120.400 0.012 0.000 2.333 115 D HA 0.107 4.747 4.640 -0.000 0.000 0.208 115 D C 0.644 176.952 176.300 0.012 0.000 0.984 115 D CA 0.294 54.302 54.000 0.013 0.000 0.873 115 D CB -0.036 40.774 40.800 0.017 0.000 0.935 115 D HN 0.445 nan 8.370 nan 0.000 0.521 116 M N 0.455 120.062 119.600 0.011 0.000 2.242 116 M HA 0.067 4.547 4.480 -0.000 0.000 0.344 116 M C 1.465 177.770 176.300 0.009 0.000 1.140 116 M CA 0.127 55.434 55.300 0.011 0.000 1.160 116 M CB 1.296 33.901 32.600 0.010 0.000 1.491 116 M HN -0.197 nan 8.290 nan 0.000 0.459 117 T N -1.999 112.561 114.554 0.009 0.000 3.086 117 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 117 T C 0.908 175.612 174.700 0.008 0.000 1.074 117 T CA -0.171 61.934 62.100 0.009 0.000 0.988 117 T CB -0.437 68.437 68.868 0.010 0.000 0.988 117 T HN 0.835 nan 8.240 nan 0.000 0.530 118 G N 0.651 109.455 108.800 0.007 0.000 2.224 118 G HA2 0.389 4.349 3.960 -0.000 0.000 0.239 118 G HA3 0.389 4.349 3.960 -0.000 0.000 0.239 118 G C 1.073 175.976 174.900 0.006 0.000 1.240 118 G CA -0.094 45.010 45.100 0.006 0.000 0.896 118 G HN 0.468 nan 8.290 nan 0.000 0.496 119 A N 2.299 125.122 122.820 0.005 0.000 1.929 119 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 119 A C 1.054 178.641 177.584 0.004 0.000 1.176 119 A CA 1.116 53.156 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 0.611 nan 8.150 nan 0.000 0.444 120 D N -2.241 118.161 120.400 0.004 0.000 2.533 120 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 120 D C 0.981 177.284 176.300 0.004 0.000 1.056 120 D CA -0.593 53.409 54.000 0.004 0.000 1.054 120 D CB 1.214 42.016 40.800 0.003 0.000 1.400 120 D HN 0.035 nan 8.370 nan 0.000 0.533 121 I N 0.425 120.997 120.570 0.004 0.000 2.286 121 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 121 I C 1.767 177.886 176.117 0.004 0.000 1.115 121 I CA 1.300 62.602 61.300 0.004 0.000 1.392 121 I CB -0.081 37.921 38.000 0.003 0.000 1.065 121 I HN 0.274 nan 8.210 nan 0.000 0.418 122 E N 1.372 121.574 120.200 0.004 0.000 2.051 122 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 122 E C 2.306 178.909 176.600 0.004 0.000 0.991 122 E CA 1.500 57.903 56.400 0.004 0.000 0.799 122 E CB -0.481 29.221 29.700 0.003 0.000 0.748 122 E HN 0.480 nan 8.360 nan 0.000 0.449 123 A N 1.720 124.542 122.820 0.004 0.000 1.851 123 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 123 A C 2.331 179.918 177.584 0.005 0.000 1.195 123 A CA 2.554 54.593 52.037 0.005 0.000 0.622 123 A CB -0.904 18.099 19.000 0.005 0.000 0.831 123 A HN 0.432 nan 8.150 nan 0.000 0.444 124 M N -1.362 118.241 119.600 0.006 0.000 2.144 124 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 124 M C 1.841 178.144 176.300 0.006 0.000 1.067 124 M CA 2.409 57.713 55.300 0.006 0.000 1.095 124 M CB -1.555 31.048 32.600 0.006 0.000 1.365 124 M HN 0.211 nan 8.290 nan 0.000 0.406 125 T N 1.071 115.628 114.554 0.005 0.000 2.746 125 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 125 T C 1.890 176.593 174.700 0.005 0.000 1.039 125 T CA 1.845 63.948 62.100 0.005 0.000 1.142 125 T CB -0.286 68.585 68.868 0.005 0.000 0.866 125 T HN 0.515 nan 8.240 nan 0.000 0.444 126 R N 1.153 121.656 120.500 0.005 0.000 2.091 126 R HA -0.033 4.307 4.340 -0.000 0.000 0.238 126 R C 2.877 179.180 176.300 0.006 0.000 1.136 126 R CA 1.542 57.645 56.100 0.005 0.000 0.959 126 R CB -0.451 29.852 30.300 0.005 0.000 0.856 126 R HN 0.254 nan 8.270 nan 0.000 0.437 127 S N 0.923 116.627 115.700 0.006 0.000 2.368 127 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 127 S C 1.956 176.560 174.600 0.007 0.000 1.030 127 S CA 0.915 59.119 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 0.159 nan 8.310 nan 0.000 0.459 128 I N 2.143 122.717 120.570 0.007 0.000 2.361 128 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 128 I C 2.239 178.360 176.117 0.007 0.000 1.133 128 I CA 1.250 62.554 61.300 0.008 0.000 1.413 128 I CB -1.417 36.587 38.000 0.007 0.000 1.073 128 I HN 0.413 nan 8.210 nan 0.000 0.424 129 E N 0.757 120.961 120.200 0.006 0.000 2.110 129 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 129 E C 2.334 178.937 176.600 0.005 0.000 0.988 129 E CA 1.137 57.541 56.400 0.005 0.000 0.804 129 E CB -0.345 29.358 29.700 0.005 0.000 0.745 129 E HN 0.568 nan 8.360 nan 0.000 0.458 130 G N 1.235 110.039 108.800 0.006 0.000 2.432 130 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 130 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 130 G C 1.812 176.715 174.900 0.006 0.000 1.135 130 G CA 1.522 46.625 45.100 0.006 0.000 0.767 130 G HN 0.402 nan 8.290 nan 0.000 0.550 131 T N -0.927 113.631 114.554 0.007 0.000 2.857 131 T HA 0.228 4.578 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 1.629 63.733 62.100 0.007 0.000 1.139 131 T CB -0.319 68.554 68.868 0.009 0.000 0.874 131 T HN 0.300 nan 8.240 nan 0.000 0.455 132 A N 2.145 124.969 122.820 0.006 0.000 1.873 132 A HA 0.015 4.335 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 1.311 53.351 52.037 0.006 0.000 0.616 132 A CB -0.695 18.308 19.000 0.005 0.000 0.823 132 A HN 0.518 nan 8.150 nan 0.000 0.442 133 R N -0.102 120.401 120.500 0.005 0.000 2.159 133 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 133 R C 2.036 178.338 176.300 0.004 0.000 1.131 133 R CA 1.483 57.586 56.100 0.004 0.000 0.982 133 R CB -0.248 30.055 30.300 0.004 0.000 0.868 133 R HN 0.489 nan 8.270 nan 0.000 0.453 134 S N 0.660 116.363 115.700 0.004 0.000 2.528 134 S HA 0.026 4.496 4.470 -0.000 0.000 0.219 134 S C 1.568 176.171 174.600 0.004 0.000 0.985 134 S CA 0.572 58.775 58.200 0.004 0.000 0.914 134 S CB 0.282 63.485 63.200 0.005 0.000 0.776 134 S HN 0.399 nan 8.310 nan 0.000 0.526 135 M N -0.821 118.782 119.600 0.004 0.000 2.405 135 M HA 0.492 4.972 4.480 -0.000 0.000 0.292 135 M C 0.837 177.140 176.300 0.004 0.000 1.111 135 M CA 0.147 55.450 55.300 0.004 0.000 0.979 135 M CB 0.219 32.822 32.600 0.005 0.000 1.426 135 M HN 0.115 nan 8.290 nan 0.000 0.509 136 G N 2.484 111.287 108.800 0.004 0.000 2.198 136 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 136 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 136 G C -0.462 174.440 174.900 0.003 0.000 1.042 136 G CA 0.080 45.182 45.100 0.003 0.000 0.791 136 G HN 0.562 nan 8.290 nan 0.000 0.502 137 L N 0.633 121.858 121.223 0.004 0.000 2.318 137 L HA 0.470 4.810 4.340 -0.000 0.000 0.277 137 L C 0.681 177.553 176.870 0.004 0.000 1.008 137 L CA -1.110 53.732 54.840 0.004 0.000 0.846 137 L CB 1.634 43.695 42.059 0.005 0.000 1.220 137 L HN -0.032 nan 8.230 nan 0.000 0.423 138 V N 3.420 123.336 119.914 0.003 0.000 2.881 138 V HA 0.240 4.360 4.120 -0.000 0.000 0.303 138 V C 0.290 176.386 176.094 0.003 0.000 1.070 138 V CA -0.580 61.721 62.300 0.003 0.000 1.074 138 V CB 1.855 33.679 31.823 0.003 0.000 1.012 138 V HN 0.521 nan 8.190 nan 0.000 0.482 139 V N 0.834 120.750 119.914 0.003 0.000 2.459 139 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 139 V C -0.519 175.576 176.094 0.003 0.000 1.029 139 V CA -0.794 61.508 62.300 0.003 0.000 0.874 139 V CB 1.624 33.449 31.823 0.003 0.000 0.985 139 V HN 0.843 nan 8.190 nan 0.000 0.438 140 E N 3.196 123.397 120.200 0.003 0.000 2.081 140 E HA 0.424 4.774 4.350 -0.000 0.000 0.276 140 E C -0.635 175.966 176.600 0.002 0.000 0.950 140 E CA -0.188 56.214 56.400 0.002 0.000 0.776 140 E CB 0.897 30.598 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