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 2flv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMTDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIANI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 1.029 121.473 120.400 0.073 0.000 2.464 2 K HA 0.810 5.129 4.320 -0.001 0.000 0.253 2 K C -1.798 174.893 176.600 0.152 0.000 0.933 2 K CA -0.579 55.770 56.287 0.103 0.000 0.801 2 K CB 2.923 35.484 32.500 0.103 0.000 1.271 2 K HN 0.493 nan 8.250 nan 0.000 0.430 3 I N 2.516 123.202 120.570 0.193 0.000 2.447 3 I HA 0.315 4.484 4.170 -0.001 0.000 0.287 3 I C -0.878 175.449 176.117 0.350 0.000 1.023 3 I CA -1.120 60.364 61.300 0.305 0.000 1.083 3 I CB 2.000 40.178 38.000 0.297 0.000 1.245 3 I HN 0.164 nan 8.210 nan 0.000 0.434 4 V N 7.202 127.338 119.914 0.369 0.000 2.495 4 V HA 0.533 4.652 4.120 -0.001 0.000 0.298 4 V C -0.918 175.392 176.094 0.360 0.000 1.031 4 V CA -0.630 61.807 62.300 0.229 0.000 0.871 4 V CB 1.421 33.271 31.823 0.044 0.000 0.988 4 V HN 0.664 nan 8.190 nan 0.000 0.432 5 Y N 2.237 122.655 120.300 0.196 0.000 2.625 5 Y HA 0.793 5.343 4.550 -0.001 0.000 0.338 5 Y C -1.605 174.400 175.900 0.175 0.000 1.123 5 Y CA -2.043 56.158 58.100 0.169 0.000 1.046 5 Y CB 1.415 39.964 38.460 0.148 0.000 1.299 5 Y HN 0.630 nan 8.280 nan 0.000 0.464 6 W N 2.074 123.344 121.300 -0.050 0.000 2.739 6 W HA 0.743 5.402 4.660 -0.001 0.000 0.331 6 W C -1.462 175.100 176.519 0.072 0.000 1.049 6 W CA -0.691 56.617 57.345 -0.062 0.000 1.234 6 W CB 2.270 31.705 29.460 -0.042 0.000 1.404 6 W HN 0.739 nan 8.180 nan 0.000 0.477 7 S N 3.170 118.370 115.700 -0.833 0.000 2.575 7 S HA 0.491 4.960 4.470 -0.001 0.000 0.278 7 S C 0.424 174.284 174.600 -1.232 0.000 1.139 7 S CA -0.013 57.790 58.200 -0.662 0.000 0.954 7 S CB 1.227 64.343 63.200 -0.140 0.000 1.054 7 S HN 0.837 nan 8.310 nan 0.000 0.483 8 G N 1.442 109.687 108.800 -0.925 0.000 2.492 8 G HA2 0.079 4.038 3.960 -0.001 0.000 0.214 8 G HA3 0.079 4.038 3.960 -0.001 0.000 0.214 8 G C 1.045 175.814 174.900 -0.217 0.000 1.147 8 G CA 1.006 45.789 45.100 -0.527 0.000 0.809 8 G HN 0.914 nan 8.290 nan 0.000 0.533 9 T N -4.847 109.609 114.554 -0.163 0.000 3.058 9 T HA 0.436 4.785 4.350 -0.001 0.000 0.278 9 T C 1.530 176.175 174.700 -0.092 0.000 0.974 9 T CA 0.907 62.951 62.100 -0.093 0.000 0.893 9 T CB 0.721 69.559 68.868 -0.049 0.000 1.138 9 T HN 1.306 nan 8.240 nan 0.000 0.529 10 G N 1.509 110.239 108.800 -0.116 0.000 2.184 10 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.206 10 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.206 10 G C 0.706 175.558 174.900 -0.079 0.000 0.995 10 G CA 0.253 45.298 45.100 -0.091 0.000 0.651 10 G HN 0.538 nan 8.290 nan 0.000 0.511 11 N N 0.072 118.730 118.700 -0.070 0.000 2.106 11 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 11 N C 2.128 177.627 175.510 -0.018 0.000 1.029 11 N CA 1.686 54.707 53.050 -0.049 0.000 0.848 11 N CB -0.168 38.286 38.487 -0.054 0.000 1.007 11 N HN 0.324 nan 8.380 nan 0.000 0.423 12 T N 0.613 115.170 114.554 0.005 0.000 2.867 12 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 12 T C 1.637 176.329 174.700 -0.012 0.000 1.057 12 T CA 0.858 63.015 62.100 0.095 0.000 1.136 12 T CB -0.137 68.802 68.868 0.119 0.000 0.874 12 T HN 0.324 nan 8.240 nan 0.000 0.466 13 E N 0.945 121.041 120.200 -0.174 0.000 2.077 13 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 13 E C 2.189 178.605 176.600 -0.308 0.000 0.989 13 E CA 1.202 57.312 56.400 -0.483 0.000 0.800 13 E CB -0.013 29.540 29.700 -0.246 0.000 0.746 13 E HN 0.173 nan 8.360 nan 0.000 0.452 14 K N 0.560 120.868 120.400 -0.153 0.000 2.057 14 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 14 K C 2.019 178.560 176.600 -0.098 0.000 1.049 14 K CA 1.691 57.914 56.287 -0.107 0.000 0.931 14 K CB -0.216 32.242 32.500 -0.069 0.000 0.714 14 K HN 0.172 nan 8.250 nan 0.000 0.440 15 M N -0.235 119.331 119.600 -0.058 0.000 2.117 15 M HA -0.140 4.339 4.480 -0.001 0.000 0.262 15 M C 2.222 178.407 176.300 -0.191 0.000 1.065 15 M CA 1.781 57.044 55.300 -0.062 0.000 1.114 15 M CB -0.421 32.229 32.600 0.084 0.000 1.361 15 M HN 0.290 nan 8.290 nan 0.000 0.408 16 A N 0.410 123.133 122.820 -0.162 0.000 1.883 16 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 16 A C 1.918 179.395 177.584 -0.178 0.000 1.186 16 A CA 1.930 53.840 52.037 -0.213 0.000 0.624 16 A CB -0.750 18.089 19.000 -0.267 0.000 0.822 16 A HN 0.546 nan 8.150 nan 0.000 0.444 17 E N -0.326 119.774 120.200 -0.167 0.000 2.077 17 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 17 E C 1.949 178.498 176.600 -0.085 0.000 0.989 17 E CA 1.253 57.589 56.400 -0.105 0.000 0.800 17 E CB -0.281 29.362 29.700 -0.095 0.000 0.746 17 E HN 0.636 nan 8.360 nan 0.000 0.452 18 L N 0.489 121.655 121.223 -0.095 0.000 2.109 18 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 18 L C 2.389 179.214 176.870 -0.075 0.000 1.086 18 L CA 0.747 55.544 54.840 -0.072 0.000 0.760 18 L CB -0.225 41.796 42.059 -0.063 0.000 0.910 18 L HN 0.150 nan 8.230 nan 0.000 0.437 19 I N -0.137 120.361 120.570 -0.121 0.000 2.226 19 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 19 I C 2.778 178.841 176.117 -0.089 0.000 1.100 19 I CA 1.133 62.365 61.300 -0.114 0.000 1.374 19 I CB -0.420 37.438 38.000 -0.237 0.000 1.057 19 I HN 0.204 nan 8.210 nan 0.000 0.413 20 A N 0.614 123.387 122.820 -0.079 0.000 1.902 20 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 20 A C 2.386 179.948 177.584 -0.037 0.000 1.181 20 A CA 1.838 53.849 52.037 -0.044 0.000 0.623 20 A CB -0.525 18.460 19.000 -0.025 0.000 0.818 20 A HN 0.334 nan 8.150 nan 0.000 0.443 21 K N -0.679 119.698 120.400 -0.039 0.000 2.063 21 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 21 K C 2.027 178.610 176.600 -0.029 0.000 1.048 21 K CA 1.407 57.676 56.287 -0.030 0.000 0.928 21 K CB -0.501 31.981 32.500 -0.030 0.000 0.713 21 K HN 0.414 nan 8.250 nan 0.000 0.442 22 G N 1.223 110.003 108.800 -0.034 0.000 2.418 22 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 22 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 22 G C 1.496 176.373 174.900 -0.039 0.000 1.158 22 G CA 0.807 45.888 45.100 -0.032 0.000 0.771 22 G HN 0.249 nan 8.290 nan 0.000 0.545 23 I N 0.431 120.973 120.570 -0.047 0.000 2.179 23 I HA -0.122 4.047 4.170 -0.001 0.000 0.242 23 I C 2.650 178.750 176.117 -0.029 0.000 1.088 23 I CA 0.834 62.106 61.300 -0.045 0.000 1.357 23 I CB -0.179 37.793 38.000 -0.047 0.000 1.051 23 I HN 0.148 nan 8.210 nan 0.000 0.409 24 I N 0.530 121.086 120.570 -0.023 0.000 2.252 24 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 24 I C 2.389 178.497 176.117 -0.015 0.000 1.102 24 I CA 1.419 62.710 61.300 -0.016 0.000 1.385 24 I CB -0.405 37.587 38.000 -0.012 0.000 1.064 24 I HN 0.222 nan 8.210 nan 0.000 0.414 25 E N 0.393 120.583 120.200 -0.017 0.000 2.160 25 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 25 E C 2.090 178.681 176.600 -0.015 0.000 0.991 25 E CA 1.248 57.639 56.400 -0.015 0.000 0.810 25 E CB -0.070 29.621 29.700 -0.015 0.000 0.742 25 E HN 0.343 nan 8.360 nan 0.000 0.466 26 S N -0.919 114.770 115.700 -0.019 0.000 2.603 26 S HA 0.045 4.514 4.470 -0.001 0.000 0.229 26 S C 1.262 175.852 174.600 -0.016 0.000 0.972 26 S CA 0.642 58.830 58.200 -0.020 0.000 0.935 26 S CB 0.433 63.617 63.200 -0.027 0.000 0.769 26 S HN 0.546 nan 8.310 nan 0.000 0.536 27 G N 1.171 109.963 108.800 -0.014 0.000 2.159 27 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.227 27 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.227 27 G C -0.168 174.726 174.900 -0.010 0.000 0.986 27 G CA -0.289 44.805 45.100 -0.011 0.000 0.651 27 G HN 0.470 nan 8.290 nan 0.000 0.523 28 K N -0.046 120.347 120.400 -0.012 0.000 2.295 28 K HA 0.588 4.907 4.320 -0.001 0.000 0.239 28 K C -0.954 175.642 176.600 -0.006 0.000 0.991 28 K CA -0.968 55.314 56.287 -0.009 0.000 0.845 28 K CB 1.612 34.104 32.500 -0.013 0.000 1.197 28 K HN 0.074 nan 8.250 nan 0.000 0.441 29 D N 0.529 120.928 120.400 -0.001 0.000 2.294 29 D HA 0.463 5.102 4.640 -0.001 0.000 0.250 29 D C -1.596 174.709 176.300 0.007 0.000 1.058 29 D CA -0.460 53.542 54.000 0.004 0.000 0.950 29 D CB 1.542 42.347 40.800 0.007 0.000 1.158 29 D HN 0.172 nan 8.370 nan 0.000 0.453 30 V N 2.106 122.028 119.914 0.013 0.000 3.000 30 V HA 0.436 4.555 4.120 -0.001 0.000 0.300 30 V C -1.728 174.387 176.094 0.035 0.000 1.251 30 V CA -0.720 61.594 62.300 0.023 0.000 0.972 30 V CB 1.979 33.811 31.823 0.015 0.000 1.065 30 V HN 0.692 nan 8.190 nan 0.000 0.431 31 N N 2.675 121.406 118.700 0.052 0.000 2.392 31 N HA 0.629 5.369 4.740 -0.001 0.000 0.283 31 N C -1.007 174.562 175.510 0.098 0.000 1.003 31 N CA -0.458 52.630 53.050 0.063 0.000 0.892 31 N CB 1.972 40.493 38.487 0.057 0.000 1.193 31 N HN 0.669 nan 8.380 nan 0.000 0.487 32 T N 2.676 117.298 114.554 0.114 0.000 2.744 32 T HA 0.449 4.798 4.350 -0.001 0.000 0.291 32 T C -0.053 174.775 174.700 0.215 0.000 0.957 32 T CA -0.185 62.031 62.100 0.192 0.000 1.002 32 T CB -0.007 68.960 68.868 0.165 0.000 0.919 32 T HN 0.280 nan 8.240 nan 0.000 0.468 33 I N 3.699 124.405 120.570 0.227 0.000 2.436 33 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 33 I C 0.316 176.354 176.117 -0.132 0.000 1.010 33 I CA -0.989 60.357 61.300 0.075 0.000 1.098 33 I CB 1.551 39.566 38.000 0.024 0.000 1.266 33 I HN 0.466 nan 8.210 nan 0.000 0.434 34 N N 4.363 122.898 118.700 -0.275 0.000 2.518 34 N HA 0.016 4.755 4.740 -0.001 0.000 0.266 34 N C 0.988 176.264 175.510 -0.390 0.000 1.196 34 N CA 0.253 52.913 53.050 -0.649 0.000 0.947 34 N CB 1.966 40.224 38.487 -0.380 0.000 1.098 34 N HN 0.569 nan 8.380 nan 0.000 0.450 35 V N 3.522 123.208 119.914 -0.380 0.000 2.453 35 V HA -0.265 3.854 4.120 -0.001 0.000 0.252 35 V C 2.230 178.213 176.094 -0.185 0.000 1.068 35 V CA 2.810 64.930 62.300 -0.300 0.000 1.070 35 V CB -0.663 31.080 31.823 -0.133 0.000 0.664 35 V HN 0.866 nan 8.190 nan 0.000 0.461 36 S N -0.668 114.978 115.700 -0.091 0.000 2.447 36 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 36 S C 1.332 175.903 174.600 -0.049 0.000 1.006 36 S CA 1.347 59.527 58.200 -0.034 0.000 0.957 36 S CB -0.330 62.871 63.200 0.002 0.000 0.773 36 S HN 0.747 nan 8.310 nan 0.000 0.507 37 D N 0.799 121.152 120.400 -0.078 0.000 2.398 37 D HA 0.271 4.911 4.640 -0.001 0.000 0.210 37 D C 0.257 176.526 176.300 -0.052 0.000 1.094 37 D CA -0.093 53.876 54.000 -0.051 0.000 0.839 37 D CB 0.475 41.250 40.800 -0.043 0.000 0.963 37 D HN 0.294 nan 8.370 nan 0.000 0.506 38 V N 1.721 121.580 119.914 -0.091 0.000 2.740 38 V HA 0.051 4.170 4.120 -0.001 0.000 0.303 38 V C 0.184 176.273 176.094 -0.008 0.000 1.054 38 V CA -0.219 62.036 62.300 -0.074 0.000 1.106 38 V CB 1.242 32.950 31.823 -0.191 0.000 0.957 38 V HN 0.088 nan 8.190 nan 0.000 0.486 39 N N 6.373 125.086 118.700 0.021 0.000 2.476 39 N HA 0.181 4.921 4.740 -0.001 0.000 0.257 39 N C 0.762 176.313 175.510 0.070 0.000 0.970 39 N CA -0.713 52.361 53.050 0.039 0.000 0.938 39 N CB 1.302 39.807 38.487 0.030 0.000 1.144 39 N HN 0.576 nan 8.380 nan 0.000 0.500 40 I N 2.566 123.189 120.570 0.089 0.000 2.163 40 I HA -0.256 3.914 4.170 -0.001 0.000 0.243 40 I C 1.513 177.670 176.117 0.067 0.000 1.085 40 I CA 1.257 62.622 61.300 0.107 0.000 1.347 40 I CB -0.709 37.341 38.000 0.084 0.000 1.044 40 I HN 0.576 nan 8.210 nan 0.000 0.408 41 D N 0.721 121.147 120.400 0.044 0.000 2.144 41 D HA -0.182 4.457 4.640 -0.001 0.000 0.199 41 D C 2.052 178.373 176.300 0.035 0.000 0.984 41 D CA 1.152 55.170 54.000 0.030 0.000 0.834 41 D CB -0.074 40.739 40.800 0.020 0.000 0.955 41 D HN 0.518 nan 8.370 nan 0.000 0.465 42 E N 0.130 120.354 120.200 0.040 0.000 2.107 42 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 42 E C 2.107 178.739 176.600 0.053 0.000 0.982 42 E CA 0.086 56.510 56.400 0.040 0.000 0.809 42 E CB 0.027 29.749 29.700 0.037 0.000 0.756 42 E HN 0.089 nan 8.360 nan 0.000 0.459 43 L N 1.013 122.279 121.223 0.072 0.000 2.056 43 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 43 L C 1.931 178.850 176.870 0.082 0.000 1.078 43 L CA 1.515 56.413 54.840 0.097 0.000 0.749 43 L CB -0.259 41.893 42.059 0.155 0.000 0.901 43 L HN 0.095 nan 8.230 nan 0.000 0.433 44 L N 0.008 121.269 121.223 0.063 0.000 2.549 44 L HA -0.131 4.208 4.340 -0.001 0.000 0.229 44 L C 1.874 178.763 176.870 0.031 0.000 1.158 44 L CA 0.951 55.815 54.840 0.040 0.000 0.842 44 L CB -0.782 41.289 42.059 0.020 0.000 0.952 44 L HN 0.454 nan 8.230 nan 0.000 0.452 45 N N -0.219 118.501 118.700 0.034 0.000 2.446 45 N HA -0.087 4.653 4.740 -0.001 0.000 0.179 45 N C 0.604 176.131 175.510 0.028 0.000 1.054 45 N CA 0.277 53.343 53.050 0.026 0.000 0.905 45 N CB 0.312 38.814 38.487 0.025 0.000 0.973 45 N HN 0.115 nan 8.380 nan 0.000 0.448 46 E N 0.527 120.750 120.200 0.038 0.000 2.392 46 E HA -0.069 4.281 4.350 -0.001 0.000 0.264 46 E C 0.052 176.671 176.600 0.032 0.000 1.024 46 E CA 0.152 56.575 56.400 0.039 0.000 0.903 46 E CB 1.081 30.815 29.700 0.056 0.000 0.963 46 E HN 0.325 nan 8.360 nan 0.000 0.432 47 D N 1.664 122.078 120.400 0.024 0.000 2.183 47 D HA -0.018 4.621 4.640 -0.001 0.000 0.203 47 D C 0.068 176.380 176.300 0.019 0.000 0.969 47 D CA 0.878 54.888 54.000 0.017 0.000 0.842 47 D CB 0.342 41.147 40.800 0.008 0.000 0.957 47 D HN 0.316 nan 8.370 nan 0.000 0.484 48 I N 1.181 121.767 120.570 0.026 0.000 2.499 48 I HA 0.235 4.404 4.170 -0.001 0.000 0.288 48 I C -0.909 175.246 176.117 0.063 0.000 1.048 48 I CA -0.804 60.514 61.300 0.031 0.000 1.062 48 I CB 2.331 40.336 38.000 0.007 0.000 1.238 48 I HN -0.174 nan 8.210 nan 0.000 0.426 49 L N 6.927 128.200 121.223 0.084 0.000 2.257 49 L HA 0.519 4.859 4.340 -0.001 0.000 0.290 49 L C -0.429 176.548 176.870 0.178 0.000 1.044 49 L CA -0.427 54.497 54.840 0.139 0.000 0.810 49 L CB 0.932 43.077 42.059 0.143 0.000 1.193 49 L HN 0.454 nan 8.230 nan 0.000 0.425 50 I N 5.472 126.183 120.570 0.236 0.000 2.330 50 I HA 0.354 4.523 4.170 -0.001 0.000 0.286 50 I C -0.422 175.992 176.117 0.493 0.000 1.025 50 I CA -0.215 61.287 61.300 0.337 0.000 1.197 50 I CB 0.909 39.078 38.000 0.280 0.000 1.358 50 I HN 0.409 nan 8.210 nan 0.000 0.467 51 L N 6.036 127.555 121.223 0.493 0.000 2.341 51 L HA 0.845 5.184 4.340 -0.001 0.000 0.278 51 L C 0.256 177.194 176.870 0.113 0.000 1.005 51 L CA -0.588 54.550 54.840 0.497 0.000 0.818 51 L CB 1.929 44.380 42.059 0.654 0.000 1.259 51 L HN 0.631 nan 8.230 nan 0.000 0.418 52 G N 0.845 109.467 108.800 -0.296 0.000 2.571 52 G HA2 0.636 4.595 3.960 -0.001 0.000 0.304 52 G HA3 0.636 4.595 3.960 -0.001 0.000 0.304 52 G C -1.894 172.645 174.900 -0.602 0.000 1.314 52 G CA -0.491 43.932 45.100 -1.128 0.000 0.975 52 G HN 0.697 nan 8.290 nan 0.000 0.485 53 C N 1.520 120.552 119.300 -0.447 0.000 3.199 53 C HA 0.687 5.147 4.460 -0.001 0.000 0.392 53 C C 0.417 175.439 174.990 0.053 0.000 1.050 53 C CA -0.338 58.443 59.018 -0.394 0.000 1.222 53 C CB 0.599 27.598 27.740 -1.236 0.000 1.595 53 C HN 1.270 nan 8.230 nan 0.000 0.560 54 S N 4.050 119.778 115.700 0.047 0.000 2.600 54 S HA 0.651 5.121 4.470 -0.001 0.000 0.265 54 S C 0.331 174.575 174.600 -0.593 0.000 1.325 54 S CA 0.156 58.273 58.200 -0.139 0.000 1.002 54 S CB 1.033 64.194 63.200 -0.065 0.000 0.921 54 S HN 1.968 nan 8.310 nan 0.000 0.554 55 A N 1.248 123.293 122.820 -1.291 0.000 2.401 55 A HA 0.633 4.952 4.320 -0.001 0.000 0.259 55 A C -0.228 176.953 177.584 -0.672 0.000 1.103 55 A CA -0.367 50.767 52.037 -1.504 0.000 0.789 55 A CB -0.145 17.879 19.000 -1.626 0.000 1.035 55 A HN 0.811 nan 8.150 nan 0.000 0.491 56 M N 0.483 119.825 119.600 -0.431 0.000 2.719 56 M HA 0.427 4.906 4.480 -0.001 0.000 0.291 56 M C 0.329 176.559 176.300 -0.116 0.000 1.264 56 M CA -0.085 55.074 55.300 -0.234 0.000 0.811 56 M CB 1.820 34.288 32.600 -0.221 0.000 1.756 56 M HN 0.693 nan 8.290 nan 0.000 0.464 57 T N 3.044 117.580 114.554 -0.030 0.000 2.232 57 T HA -0.093 4.257 4.350 -0.001 0.000 0.177 57 T C -0.661 174.064 174.700 0.041 0.000 1.115 57 T CA 1.321 63.443 62.100 0.037 0.000 2.562 57 T CB -1.155 67.723 68.868 0.017 0.000 0.912 57 T HN 0.708 nan 8.240 nan 0.000 0.370 58 D N 2.510 122.967 120.400 0.096 0.000 2.716 58 D HA -0.139 4.500 4.640 -0.001 0.000 0.239 58 D C 0.363 176.706 176.300 0.072 0.000 1.125 58 D CA 1.090 55.148 54.000 0.096 0.000 0.681 58 D CB -0.744 40.098 40.800 0.070 0.000 1.070 58 D HN 0.857 nan 8.370 nan 0.000 0.432 59 E N -2.801 117.426 120.200 0.046 0.000 2.230 59 E HA -0.212 4.137 4.350 -0.001 0.000 0.206 59 E C 0.253 176.926 176.600 0.123 0.000 1.309 59 E CA 1.230 57.673 56.400 0.070 0.000 0.697 59 E CB -1.801 27.974 29.700 0.125 0.000 1.146 59 E HN 0.564 nan 8.360 nan 0.000 0.363 60 V N -3.430 116.517 119.914 0.055 0.000 3.160 60 V HA 0.645 4.764 4.120 -0.001 0.000 0.310 60 V C 0.663 176.780 176.094 0.038 0.000 1.181 60 V CA -1.366 60.976 62.300 0.069 0.000 1.047 60 V CB 2.231 34.064 31.823 0.016 0.000 1.068 60 V HN 0.174 nan 8.190 nan 0.000 0.441 61 L N 1.359 122.602 121.223 0.032 0.000 2.452 61 L HA 0.345 4.684 4.340 -0.001 0.000 0.267 61 L C 0.963 177.755 176.870 -0.129 0.000 1.188 61 L CA -0.035 54.789 54.840 -0.028 0.000 0.821 61 L CB 0.430 42.471 42.059 -0.030 0.000 1.102 61 L HN 0.829 nan 8.230 nan 0.000 0.470 62 E N 1.982 122.021 120.200 -0.268 0.000 2.465 62 E HA -0.091 4.259 4.350 -0.001 0.000 0.260 62 E C 0.360 176.769 176.600 -0.319 0.000 0.980 62 E CA 0.370 56.467 56.400 -0.505 0.000 0.927 62 E CB 0.812 29.789 29.700 -1.204 0.000 0.934 62 E HN 0.563 nan 8.360 nan 0.000 0.459 63 E N 1.920 121.957 120.200 -0.272 0.000 2.158 63 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 63 E C 1.812 178.332 176.600 -0.133 0.000 0.982 63 E CA 1.145 57.451 56.400 -0.156 0.000 0.823 63 E CB 0.092 29.728 29.700 -0.107 0.000 0.766 63 E HN 0.598 nan 8.360 nan 0.000 0.468 64 S N 0.198 115.796 115.700 -0.171 0.000 2.436 64 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 64 S C 1.619 176.181 174.600 -0.063 0.000 1.014 64 S CA 0.734 58.877 58.200 -0.094 0.000 0.950 64 S CB 0.150 63.314 63.200 -0.059 0.000 0.784 64 S HN 0.178 nan 8.310 nan 0.000 0.504 65 E N -1.061 119.072 120.200 -0.111 0.000 2.713 65 E HA 0.273 4.622 4.350 -0.001 0.000 0.201 65 E C 1.397 178.029 176.600 0.052 0.000 0.935 65 E CA -0.020 56.378 56.400 -0.003 0.000 1.273 65 E CB -0.325 29.436 29.700 0.101 0.000 1.221 65 E HN 0.378 nan 8.360 nan 0.000 0.547 66 F N 2.922 122.783 119.950 -0.148 0.000 2.084 66 F HA -0.180 4.347 4.527 -0.001 0.000 0.296 66 F C 2.460 178.300 175.800 0.067 0.000 1.111 66 F CA 2.106 60.114 58.000 0.013 0.000 1.224 66 F CB 0.099 39.055 39.000 -0.073 0.000 0.991 66 F HN -0.033 nan 8.300 nan 0.000 0.471 67 E N 0.461 120.697 120.200 0.060 0.000 2.049 67 E HA -0.216 4.133 4.350 -0.001 0.000 0.198 67 E C -0.557 176.012 176.600 -0.053 0.000 1.007 67 E CA 2.179 58.571 56.400 -0.013 0.000 0.809 67 E CB -1.571 28.115 29.700 -0.023 0.000 0.749 67 E HN 0.209 nan 8.360 nan 0.000 0.450 68 P HA -0.106 nan 4.420 nan 0.000 0.215 68 P C 1.251 178.529 177.300 -0.036 0.000 1.153 68 P CA 1.377 64.461 63.100 -0.027 0.000 0.853 68 P CB -0.277 31.422 31.700 -0.001 0.000 0.788 69 F N 0.376 120.221 119.950 -0.176 0.000 2.095 69 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 69 F C 1.850 177.514 175.800 -0.227 0.000 1.104 69 F CA 1.508 59.381 58.000 -0.212 0.000 1.232 69 F CB -0.927 37.897 39.000 -0.294 0.000 0.987 69 F HN -0.244 nan 8.300 nan 0.000 0.475 70 I N 1.119 121.324 120.570 -0.610 0.000 2.226 70 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 70 I C 2.362 178.273 176.117 -0.342 0.000 1.100 70 I CA 1.364 62.334 61.300 -0.550 0.000 1.374 70 I CB -1.421 36.448 38.000 -0.218 0.000 1.057 70 I HN 0.298 nan 8.210 nan 0.000 0.413 71 E N 0.417 120.485 120.200 -0.221 0.000 2.077 71 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 71 E C 2.027 178.485 176.600 -0.237 0.000 0.989 71 E CA 1.185 57.476 56.400 -0.182 0.000 0.800 71 E CB -0.204 29.435 29.700 -0.101 0.000 0.746 71 E HN 0.580 nan 8.360 nan 0.000 0.452 72 E N 0.904 120.969 120.200 -0.224 0.000 2.106 72 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 72 E C 2.287 178.746 176.600 -0.235 0.000 0.984 72 E CA 1.032 57.319 56.400 -0.187 0.000 0.806 72 E CB -0.079 29.553 29.700 -0.113 0.000 0.750 72 E HN 0.379 nan 8.360 nan 0.000 0.458 73 I N -1.190 119.171 120.570 -0.349 0.000 3.226 73 I HA -0.013 4.156 4.170 -0.001 0.000 0.277 73 I C 2.197 178.115 176.117 -0.332 0.000 1.243 73 I CA 0.705 61.815 61.300 -0.317 0.000 1.459 73 I CB -0.188 37.575 38.000 -0.395 0.000 1.093 73 I HN -0.027 nan 8.210 nan 0.000 0.453 74 S N 1.943 117.360 115.700 -0.471 0.000 2.392 74 S HA -0.270 4.199 4.470 -0.001 0.000 0.232 74 S C 1.983 176.235 174.600 -0.581 0.000 1.041 74 S CA 2.186 59.895 58.200 -0.818 0.000 1.026 74 S CB -1.655 60.750 63.200 -1.324 0.000 0.845 74 S HN 0.743 nan 8.310 nan 0.000 0.465 75 T N -1.270 113.073 114.554 -0.352 0.000 3.107 75 T HA 0.291 4.640 4.350 -0.001 0.000 0.249 75 T C 0.877 175.496 174.700 -0.134 0.000 1.096 75 T CA -0.100 61.873 62.100 -0.212 0.000 1.012 75 T CB -0.238 68.535 68.868 -0.157 0.000 0.977 75 T HN 0.614 nan 8.240 nan 0.000 0.527 76 K N 1.532 121.850 120.400 -0.136 0.000 2.618 76 K HA 0.430 4.750 4.320 -0.001 0.000 0.207 76 K C 0.728 177.290 176.600 -0.063 0.000 1.058 76 K CA -0.108 56.129 56.287 -0.083 0.000 1.086 76 K CB 0.235 32.690 32.500 -0.075 0.000 0.827 76 K HN 0.567 nan 8.250 nan 0.000 0.481 77 I N -3.631 116.902 120.570 -0.061 0.000 3.994 77 I HA 0.225 4.394 4.170 -0.001 0.000 0.323 77 I C 0.087 176.208 176.117 0.007 0.000 1.501 77 I CA -0.624 60.662 61.300 -0.023 0.000 1.112 77 I CB 1.032 39.020 38.000 -0.021 0.000 1.254 77 I HN -0.142 nan 8.210 nan 0.000 0.495 78 S N 1.808 117.509 115.700 0.003 0.000 2.537 78 S HA 0.418 4.887 4.470 -0.001 0.000 0.286 78 S C 1.490 176.097 174.600 0.013 0.000 1.299 78 S CA 1.240 59.451 58.200 0.018 0.000 1.067 78 S CB 0.276 63.483 63.200 0.012 0.000 0.864 78 S HN 1.027 nan 8.310 nan 0.000 0.494 79 G N 4.066 112.876 108.800 0.016 0.000 2.205 79 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.261 79 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.261 79 G C 0.030 174.935 174.900 0.009 0.000 0.980 79 G CA 0.344 45.450 45.100 0.010 0.000 0.632 79 G HN 0.700 nan 8.290 nan 0.000 0.533 80 K N 0.844 121.252 120.400 0.014 0.000 2.185 80 K HA 0.407 4.726 4.320 -0.001 0.000 0.271 80 K C 0.380 176.989 176.600 0.015 0.000 1.013 80 K CA -0.260 56.036 56.287 0.015 0.000 0.943 80 K CB 0.812 33.323 32.500 0.019 0.000 0.998 80 K HN 0.187 nan 8.250 nan 0.000 0.468 81 K N 1.641 122.049 120.400 0.013 0.000 2.249 81 K HA 0.247 4.566 4.320 -0.001 0.000 0.280 81 K C -0.313 176.298 176.600 0.019 0.000 1.033 81 K CA -0.556 55.736 56.287 0.009 0.000 0.946 81 K CB 1.068 33.569 32.500 0.001 0.000 1.005 81 K HN 0.376 nan 8.250 nan 0.000 0.469 82 V N -1.500 118.422 119.914 0.015 0.000 2.971 82 V HA 0.869 4.988 4.120 -0.001 0.000 0.309 82 V C -1.213 174.899 176.094 0.030 0.000 1.130 82 V CA -1.049 61.270 62.300 0.031 0.000 0.964 82 V CB 1.828 33.659 31.823 0.014 0.000 1.029 82 V HN 0.794 nan 8.190 nan 0.000 0.427 83 A N 4.639 127.511 122.820 0.085 0.000 2.356 83 A HA 0.929 5.248 4.320 -0.001 0.000 0.310 83 A C -0.921 176.838 177.584 0.293 0.000 1.075 83 A CA -0.718 51.416 52.037 0.162 0.000 0.746 83 A CB 1.298 20.326 19.000 0.046 0.000 1.221 83 A HN 1.060 nan 8.150 nan 0.000 0.443 84 L N 2.257 123.645 121.223 0.275 0.000 2.334 84 L HA 0.904 5.243 4.340 -0.001 0.000 0.273 84 L C -0.471 176.590 176.870 0.318 0.000 1.013 84 L CA -0.711 54.224 54.840 0.158 0.000 0.816 84 L CB 1.610 43.484 42.059 -0.308 0.000 1.278 84 L HN 0.862 nan 8.230 nan 0.000 0.431 85 F N -0.536 119.492 119.950 0.130 0.000 2.779 85 F HA 0.978 5.504 4.527 -0.002 0.000 0.316 85 F C -0.375 175.543 175.800 0.197 0.000 1.164 85 F CA -0.815 57.213 58.000 0.047 0.000 0.924 85 F CB 1.760 40.776 39.000 0.026 0.000 1.348 85 F HN 0.623 nan 8.300 nan 0.000 0.467 86 G N 0.211 109.249 108.800 0.395 0.000 2.358 86 G HA2 0.466 4.425 3.960 -0.001 0.000 0.301 86 G HA3 0.466 4.425 3.960 -0.001 0.000 0.301 86 G C -2.180 173.035 174.900 0.526 0.000 1.539 86 G CA -0.400 44.960 45.100 0.433 0.000 0.893 86 G HN 0.918 nan 8.290 nan 0.000 0.636 87 S N -0.752 115.137 115.700 0.315 0.000 2.617 87 S HA 0.901 5.370 4.470 -0.001 0.000 0.283 87 S C -0.510 174.079 174.600 -0.018 0.000 1.189 87 S CA -0.474 57.824 58.200 0.162 0.000 1.036 87 S CB 0.750 63.963 63.200 0.022 0.000 1.014 87 S HN 1.520 nan 8.310 nan 0.000 0.522 88 Y N -0.029 120.126 120.300 -0.242 0.000 2.644 88 Y HA 0.809 5.359 4.550 0.000 0.000 0.338 88 Y C 0.523 176.206 175.900 -0.361 0.000 1.119 88 Y CA -0.624 57.167 58.100 -0.516 0.000 1.060 88 Y CB 0.769 38.891 38.460 -0.564 0.000 1.294 88 Y HN 0.552 nan 8.280 nan 0.000 0.472 89 G N -0.336 108.164 108.800 -0.501 0.000 2.907 89 G HA2 0.078 4.038 3.960 -0.001 0.000 0.200 89 G HA3 0.078 4.038 3.960 -0.001 0.000 0.200 89 G C 0.157 174.991 174.900 -0.110 0.000 1.101 89 G CA 0.223 45.086 45.100 -0.395 0.000 0.806 89 G HN 0.921 nan 8.290 nan 0.000 0.640 90 W N 0.670 122.006 121.300 0.060 0.000 2.741 90 W HA 0.617 5.276 4.660 -0.003 0.000 0.317 90 W C 0.882 177.488 176.519 0.145 0.000 1.029 90 W CA -0.325 57.066 57.345 0.078 0.000 1.511 90 W CB -0.110 29.369 29.460 0.032 0.000 1.025 90 W HN 0.257 nan 8.180 nan 0.000 0.554 91 G N 1.594 110.469 108.800 0.126 0.000 2.509 91 G HA2 0.339 4.299 3.960 -0.001 0.000 0.269 91 G HA3 0.339 4.299 3.960 -0.001 0.000 0.269 91 G C -0.340 174.674 174.900 0.189 0.000 1.416 91 G CA 0.262 45.463 45.100 0.169 0.000 1.052 91 G HN 0.139 nan 8.290 nan 0.000 0.542 92 D N -3.576 116.846 120.400 0.036 0.000 2.599 92 D HA 0.351 4.990 4.640 -0.001 0.000 0.249 92 D C 1.035 177.204 176.300 -0.217 0.000 1.313 92 D CA 0.362 54.332 54.000 -0.050 0.000 0.815 92 D CB 0.124 40.946 40.800 0.037 0.000 1.077 92 D HN 1.203 nan 8.370 nan 0.000 0.492 93 G N 0.894 109.534 108.800 -0.266 0.000 2.148 93 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.203 93 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.203 93 G C 1.032 175.911 174.900 -0.036 0.000 0.993 93 G CA 0.285 45.285 45.100 -0.167 0.000 0.661 93 G HN 0.375 nan 8.290 nan 0.000 0.518 94 K N 0.561 121.008 120.400 0.078 0.000 2.063 94 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 94 K C 2.129 178.795 176.600 0.110 0.000 1.048 94 K CA 2.456 58.786 56.287 0.072 0.000 0.928 94 K CB -0.717 31.835 32.500 0.087 0.000 0.713 94 K HN 0.868 nan 8.250 nan 0.000 0.442 95 W N -0.176 121.079 121.300 -0.075 0.000 2.342 95 W HA -0.193 4.466 4.660 -0.001 0.000 0.297 95 W C 1.694 178.223 176.519 0.016 0.000 1.213 95 W CA 1.100 58.417 57.345 -0.046 0.000 1.251 95 W CB -0.440 28.972 29.460 -0.080 0.000 1.136 95 W HN 0.121 nan 8.180 nan 0.000 0.526 96 M N 1.589 120.594 119.600 -0.992 0.000 2.200 96 M HA 0.046 4.525 4.480 -0.001 0.000 0.265 96 M C 2.231 178.297 176.300 -0.390 0.000 1.066 96 M CA 1.626 56.327 55.300 -0.998 0.000 1.127 96 M CB -0.613 31.204 32.600 -1.305 0.000 1.379 96 M HN 0.014 nan 8.290 nan 0.000 0.420 97 R N -0.013 120.326 120.500 -0.268 0.000 2.073 97 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 97 R C 1.691 177.934 176.300 -0.095 0.000 1.134 97 R CA 1.672 57.682 56.100 -0.150 0.000 0.952 97 R CB -0.656 29.584 30.300 -0.099 0.000 0.850 97 R HN 0.404 nan 8.270 nan 0.000 0.433 98 D N 0.160 120.525 120.400 -0.058 0.000 2.117 98 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 98 D C 1.594 177.920 176.300 0.043 0.000 0.982 98 D CA 0.837 54.832 54.000 -0.009 0.000 0.828 98 D CB -0.274 40.539 40.800 0.022 0.000 0.967 98 D HN 0.039 nan 8.370 nan 0.000 0.464 99 F N 2.025 121.873 119.950 -0.170 0.000 2.126 99 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 99 F C 2.249 177.966 175.800 -0.138 0.000 1.096 99 F CA 1.350 59.266 58.000 -0.140 0.000 1.255 99 F CB -0.530 38.346 39.000 -0.207 0.000 0.997 99 F HN -0.004 nan 8.300 nan 0.000 0.479 100 E N -0.016 120.117 120.200 -0.112 0.000 2.051 100 E HA -0.264 4.086 4.350 -0.001 0.000 0.192 100 E C 2.283 178.797 176.600 -0.142 0.000 0.991 100 E CA 1.383 57.661 56.400 -0.202 0.000 0.799 100 E CB -0.456 29.138 29.700 -0.178 0.000 0.748 100 E HN 0.592 nan 8.360 nan 0.000 0.449 101 E N 0.756 120.894 120.200 -0.103 0.000 2.077 101 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 101 E C 2.296 178.802 176.600 -0.156 0.000 0.989 101 E CA 0.990 57.328 56.400 -0.104 0.000 0.800 101 E CB -0.118 29.537 29.700 -0.076 0.000 0.746 101 E HN 0.151 nan 8.360 nan 0.000 0.452 102 R N -0.311 120.090 120.500 -0.164 0.000 2.080 102 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 102 R C 2.394 178.331 176.300 -0.605 0.000 1.137 102 R CA 1.957 57.849 56.100 -0.345 0.000 0.943 102 R CB -0.117 30.085 30.300 -0.164 0.000 0.846 102 R HN 0.223 nan 8.270 nan 0.000 0.431 103 M N 0.915 120.328 119.600 -0.311 0.000 2.159 103 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 103 M C 1.909 178.124 176.300 -0.142 0.000 1.063 103 M CA 1.282 56.467 55.300 -0.192 0.000 1.110 103 M CB -1.455 31.060 32.600 -0.141 0.000 1.374 103 M HN 0.284 nan 8.290 nan 0.000 0.411 104 N N 0.463 119.071 118.700 -0.152 0.000 2.120 104 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 104 N C 1.738 177.198 175.510 -0.083 0.000 1.024 104 N CA 1.598 54.592 53.050 -0.093 0.000 0.852 104 N CB -0.113 38.321 38.487 -0.088 0.000 1.003 104 N HN 0.430 nan 8.380 nan 0.000 0.424 105 G N -0.869 107.834 108.800 -0.161 0.000 2.498 105 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 105 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 105 G C 0.769 175.677 174.900 0.012 0.000 1.119 105 G CA 0.385 45.416 45.100 -0.115 0.000 0.766 105 G HN 0.341 nan 8.290 nan 0.000 0.552 106 Y N 0.067 120.360 120.300 -0.013 0.000 2.490 106 Y HA 0.318 4.867 4.550 -0.001 0.000 0.281 106 Y C 2.135 178.023 175.900 -0.021 0.000 1.174 106 Y CA -0.681 57.408 58.100 -0.019 0.000 1.295 106 Y CB -0.070 38.376 38.460 -0.024 0.000 1.062 106 Y HN 0.279 nan 8.280 nan 0.000 0.522 107 G N -1.156 107.712 108.800 0.113 0.000 2.157 107 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.239 107 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.239 107 G C 0.143 175.069 174.900 0.043 0.000 0.982 107 G CA -0.167 44.968 45.100 0.059 0.000 0.650 107 G HN 0.272 nan 8.290 nan 0.000 0.527 108 C N 0.335 119.665 119.300 0.049 0.000 2.604 108 C HA 0.578 5.037 4.460 -0.001 0.000 0.396 108 C C 1.155 176.145 174.990 -0.000 0.000 1.282 108 C CA -0.533 58.502 59.018 0.027 0.000 2.292 108 C CB 1.240 28.999 27.740 0.032 0.000 2.633 108 C HN 0.408 nan 8.230 nan 0.000 0.620 109 V N 3.428 123.341 119.914 -0.002 0.000 2.318 109 V HA 0.177 4.296 4.120 -0.001 0.000 0.271 109 V C 0.085 176.169 176.094 -0.017 0.000 1.030 109 V CA -0.229 62.064 62.300 -0.010 0.000 0.844 109 V CB 0.988 32.807 31.823 -0.006 0.000 1.015 109 V HN 0.703 nan 8.190 nan 0.000 0.460 110 V N 6.851 126.747 119.914 -0.029 0.000 2.381 110 V HA 0.013 4.132 4.120 -0.001 0.000 0.257 110 V C 1.439 177.525 176.094 -0.013 0.000 1.057 110 V CA 0.489 62.769 62.300 -0.033 0.000 1.013 110 V CB 1.099 32.885 31.823 -0.062 0.000 1.069 110 V HN 0.863 nan 8.190 nan 0.000 0.484 111 V N 1.746 121.658 119.914 -0.004 0.000 2.515 111 V HA 0.048 4.167 4.120 -0.001 0.000 0.250 111 V C 0.783 176.883 176.094 0.010 0.000 1.058 111 V CA 1.301 63.598 62.300 -0.006 0.000 1.064 111 V CB -0.285 31.523 31.823 -0.023 0.000 0.675 111 V HN 0.760 nan 8.190 nan 0.000 0.461 112 E N -0.307 119.923 120.200 0.050 0.000 2.445 112 E HA 0.426 4.775 4.350 -0.001 0.000 0.273 112 E C -0.728 175.951 176.600 0.132 0.000 0.961 112 E CA -0.576 55.887 56.400 0.105 0.000 0.807 112 E CB 1.679 31.485 29.700 0.176 0.000 1.362 112 E HN 0.241 nan 8.360 nan 0.000 0.453 113 T N 3.115 117.742 114.554 0.122 0.000 2.888 113 T HA 0.208 4.557 4.350 -0.001 0.000 0.301 113 T C -2.273 172.461 174.700 0.057 0.000 1.001 113 T CA -0.792 61.340 62.100 0.053 0.000 1.147 113 T CB 0.169 69.052 68.868 0.026 0.000 0.931 113 T HN 0.044 nan 8.240 nan 0.000 0.541 114 P HA 0.114 nan 4.420 nan 0.000 0.265 114 P C -0.617 176.534 177.300 -0.248 0.000 1.193 114 P CA -0.526 62.511 63.100 -0.104 0.000 0.765 114 P CB 0.370 31.968 31.700 -0.169 0.000 0.823 115 L N 5.831 126.752 121.223 -0.504 0.000 2.260 115 L HA 0.440 4.779 4.340 -0.001 0.000 0.289 115 L C -0.366 176.415 176.870 -0.148 0.000 1.057 115 L CA -0.121 54.400 54.840 -0.532 0.000 0.811 115 L CB -0.412 40.938 42.059 -1.182 0.000 1.184 115 L HN 0.246 nan 8.230 nan 0.000 0.429 116 I N 3.565 124.122 120.570 -0.021 0.000 2.509 116 I HA 0.783 4.952 4.170 -0.001 0.000 0.293 116 I C -1.294 175.010 176.117 0.311 0.000 1.020 116 I CA -0.862 60.572 61.300 0.223 0.000 1.088 116 I CB 2.080 40.186 38.000 0.177 0.000 1.267 116 I HN 0.270 nan 8.210 nan 0.000 0.430 117 V N 4.892 125.017 119.914 0.351 0.000 2.709 117 V HA 0.335 4.454 4.120 -0.001 0.000 0.308 117 V C -0.313 175.720 176.094 -0.101 0.000 1.062 117 V CA -0.507 61.878 62.300 0.143 0.000 0.901 117 V CB 1.913 33.771 31.823 0.059 0.000 1.003 117 V HN 0.874 nan 8.190 nan 0.000 0.425 118 Q N 4.713 124.301 119.800 -0.355 0.000 2.295 118 Q HA 0.299 4.638 4.340 -0.001 0.000 0.259 118 Q C 0.339 176.138 176.000 -0.335 0.000 0.976 118 Q CA 0.114 55.501 55.803 -0.694 0.000 0.923 118 Q CB 0.405 28.775 28.738 -0.613 0.000 1.185 118 Q HN 0.868 nan 8.270 nan 0.000 0.410 119 N N 1.862 120.374 118.700 -0.313 0.000 1.324 119 N HA -0.303 4.437 4.740 -0.001 0.000 0.111 119 N C -0.442 175.001 175.510 -0.111 0.000 0.839 119 N CA 1.075 54.022 53.050 -0.171 0.000 0.856 119 N CB -0.591 37.819 38.487 -0.128 0.000 0.936 119 N HN 0.813 nan 8.380 nan 0.000 0.657 120 E N 2.397 122.550 120.200 -0.077 0.000 2.360 120 E HA 0.090 4.439 4.350 -0.001 0.000 0.269 120 E C -1.491 175.078 176.600 -0.051 0.000 1.022 120 E CA -1.236 55.131 56.400 -0.056 0.000 0.887 120 E CB 0.663 30.336 29.700 -0.046 0.000 0.990 120 E HN 0.139 nan 8.360 nan 0.000 0.426 121 P HA -0.263 nan 4.420 nan 0.000 0.216 121 P C 0.348 177.631 177.300 -0.029 0.000 1.167 121 P CA 1.801 64.883 63.100 -0.030 0.000 0.933 121 P CB 0.100 31.785 31.700 -0.026 0.000 0.793 122 D N -2.522 117.862 120.400 -0.027 0.000 4.372 122 D HA -0.265 4.374 4.640 -0.001 0.000 0.169 122 D C 1.423 177.713 176.300 -0.017 0.000 0.680 122 D CA 2.161 56.148 54.000 -0.023 0.000 1.152 122 D CB -1.617 39.169 40.800 -0.024 0.000 0.585 122 D HN 0.086 nan 8.370 nan 0.000 0.493 123 E N -0.015 120.176 120.200 -0.015 0.000 2.204 123 E HA 0.054 4.403 4.350 -0.001 0.000 0.194 123 E C 1.719 178.315 176.600 -0.007 0.000 0.989 123 E CA 1.209 57.603 56.400 -0.009 0.000 0.824 123 E CB -0.397 29.299 29.700 -0.007 0.000 0.756 123 E HN 0.476 nan 8.360 nan 0.000 0.477 124 A N 0.870 123.684 122.820 -0.010 0.000 2.302 124 A HA -0.002 4.318 4.320 -0.001 0.000 0.219 124 A C 1.725 179.304 177.584 -0.009 0.000 1.243 124 A CA 0.018 52.051 52.037 -0.006 0.000 0.856 124 A CB -0.222 18.775 19.000 -0.005 0.000 0.893 124 A HN 0.109 nan 8.150 nan 0.000 0.491 125 E N -0.609 119.584 120.200 -0.012 0.000 2.058 125 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 125 E C 2.031 178.625 176.600 -0.010 0.000 0.997 125 E CA 1.542 57.932 56.400 -0.015 0.000 0.801 125 E CB -0.036 29.654 29.700 -0.017 0.000 0.746 125 E HN 0.655 nan 8.360 nan 0.000 0.450 126 Q N 1.083 120.881 119.800 -0.004 0.000 2.124 126 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 126 Q C 1.414 177.421 176.000 0.011 0.000 0.977 126 Q CA 1.548 57.352 55.803 0.002 0.000 0.850 126 Q CB -0.067 28.673 28.738 0.003 0.000 0.901 126 Q HN 0.198 nan 8.270 nan 0.000 0.429 127 D N -1.008 119.399 120.400 0.011 0.000 2.149 127 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 127 D C 1.812 178.133 176.300 0.034 0.000 0.990 127 D CA 1.288 55.301 54.000 0.021 0.000 0.839 127 D CB -0.432 40.373 40.800 0.007 0.000 0.948 127 D HN 0.335 nan 8.370 nan 0.000 0.460 128 C N 0.506 119.812 119.300 0.011 0.000 2.453 128 C HA -0.035 4.424 4.460 -0.001 0.000 0.277 128 C C 2.883 177.897 174.990 0.040 0.000 1.262 128 C CA -0.090 58.933 59.018 0.008 0.000 1.718 128 C CB -0.933 26.785 27.740 -0.038 0.000 2.031 128 C HN 0.329 nan 8.230 nan 0.000 0.480 129 I N 0.964 121.543 120.570 0.014 0.000 2.163 129 I HA -0.195 3.974 4.170 -0.001 0.000 0.243 129 I C 2.579 178.711 176.117 0.025 0.000 1.085 129 I CA 1.423 62.727 61.300 0.006 0.000 1.347 129 I CB -0.595 37.403 38.000 -0.004 0.000 1.044 129 I HN 0.348 nan 8.210 nan 0.000 0.408 130 E N 0.440 120.667 120.200 0.046 0.000 2.110 130 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 130 E C 2.005 178.661 176.600 0.094 0.000 0.988 130 E CA 1.200 57.632 56.400 0.054 0.000 0.804 130 E CB -0.452 29.281 29.700 0.054 0.000 0.745 130 E HN 0.431 nan 8.360 nan 0.000 0.458 131 F N 1.532 121.455 119.950 -0.044 0.000 2.102 131 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 131 F C 2.238 178.004 175.800 -0.057 0.000 1.105 131 F CA 1.783 59.755 58.000 -0.048 0.000 1.239 131 F CB -0.691 38.270 39.000 -0.064 0.000 0.991 131 F HN 0.018 nan 8.300 nan 0.000 0.474 132 G N 0.208 108.970 108.800 -0.064 0.000 2.442 132 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.219 132 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.219 132 G C 1.788 176.601 174.900 -0.144 0.000 1.141 132 G CA 0.832 45.835 45.100 -0.162 0.000 0.763 132 G HN 0.354 nan 8.290 nan 0.000 0.554 133 K N 0.323 120.675 120.400 -0.081 0.000 2.097 133 K HA -0.022 4.297 4.320 -0.001 0.000 0.205 133 K C 2.532 179.083 176.600 -0.082 0.000 1.050 133 K CA 1.016 57.265 56.287 -0.064 0.000 0.938 133 K CB -0.123 32.359 32.500 -0.030 0.000 0.718 133 K HN 0.213 nan 8.250 nan 0.000 0.442 134 K N 0.898 121.237 120.400 -0.100 0.000 2.026 134 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 134 K C 2.111 178.620 176.600 -0.152 0.000 1.048 134 K CA 1.257 57.482 56.287 -0.104 0.000 0.929 134 K CB -0.138 32.312 32.500 -0.084 0.000 0.713 134 K HN 0.087 nan 8.250 nan 0.000 0.439 135 I N 0.839 121.254 120.570 -0.258 0.000 2.226 135 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 135 I C 2.377 178.412 176.117 -0.137 0.000 1.100 135 I CA 1.083 62.239 61.300 -0.241 0.000 1.374 135 I CB -0.330 37.464 38.000 -0.343 0.000 1.057 135 I HN 0.155 nan 8.210 nan 0.000 0.413 136 A N 0.407 123.157 122.820 -0.117 0.000 2.067 136 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 136 A C 1.884 179.435 177.584 -0.055 0.000 1.158 136 A CA 1.734 53.727 52.037 -0.073 0.000 0.661 136 A CB -0.701 18.262 19.000 -0.061 0.000 0.801 136 A HN 0.459 nan 8.150 nan 0.000 0.452 137 N N -0.512 118.152 118.700 -0.060 0.000 2.383 137 N HA 0.162 4.902 4.740 -0.001 0.000 0.192 137 N C 0.214 175.700 175.510 -0.039 0.000 1.141 137 N CA 0.012 53.036 53.050 -0.043 0.000 0.851 137 N CB -0.320 38.144 38.487 -0.038 0.000 0.976 137 N HN 0.502 nan 8.380 nan 0.000 0.465 138 I N 0.000 120.542 120.570 -0.047 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 138 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494