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 3ejk_1_A DATA FIRST_RESID 14 DATA SEQUENCE AILLPVEGAQ LSELRQIPAE GGPVLHXLRL DSPQFSQFGE IYFSEVLPRR DATA SEQUENCE VKAWKRHSLX TQLFAVPVGC IHVVLYDGRE KSPTSGRLAQ VTLGRPDNYR DATA SEQUENCE LLRIPPQVWY GFAATGDTPA LVANCTDIPH RQGESERAPQ DAPFIPFSWA DATA SEQUENCE GADLSGT 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.577 177.584 -0.011 0.000 1.274 14 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 14 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 15 I N 2.796 123.358 120.570 -0.013 0.000 2.395 15 I HA 0.310 4.486 4.170 0.009 0.000 0.289 15 I C 0.298 176.406 176.117 -0.017 0.000 1.023 15 I CA -0.182 61.111 61.300 -0.013 0.000 1.350 15 I CB 0.798 38.792 38.000 -0.011 0.000 1.409 15 I HN 0.564 nan 8.210 nan 0.000 0.507 16 L N 6.520 127.734 121.223 -0.014 0.000 2.421 16 L HA 0.500 4.845 4.340 0.009 0.000 0.263 16 L C 0.020 176.881 176.870 -0.014 0.000 1.122 16 L CA -0.595 54.235 54.840 -0.016 0.000 0.804 16 L CB 1.055 43.105 42.059 -0.014 0.000 1.150 16 L HN 0.372 nan 8.230 nan 0.000 0.457 17 L N 1.361 122.574 121.223 -0.016 0.000 2.256 17 L HA 0.424 4.769 4.340 0.009 0.000 0.261 17 L C -1.771 175.095 176.870 -0.007 0.000 1.022 17 L CA -1.459 53.374 54.840 -0.011 0.000 0.828 17 L CB 1.552 43.603 42.059 -0.014 0.000 1.374 17 L HN 0.328 nan 8.230 nan 0.000 0.436 18 P HA -0.001 nan 4.420 nan 0.000 0.242 18 P C -0.363 176.938 177.300 0.002 0.000 1.197 18 P CA 0.612 63.714 63.100 0.003 0.000 0.765 18 P CB 0.165 31.871 31.700 0.011 0.000 0.936 19 V N 0.951 120.864 119.914 -0.002 0.000 2.370 19 V HA 0.152 4.277 4.120 0.009 0.000 0.283 19 V C 0.547 176.630 176.094 -0.019 0.000 1.023 19 V CA -1.095 61.200 62.300 -0.009 0.000 0.857 19 V CB 1.384 33.206 31.823 -0.001 0.000 0.985 19 V HN -0.040 nan 8.190 nan 0.000 0.443 20 E N 3.182 123.367 120.200 -0.024 0.000 2.465 20 E HA 0.148 4.503 4.350 0.009 0.000 0.260 20 E C 1.267 177.848 176.600 -0.032 0.000 0.980 20 E CA 1.335 57.719 56.400 -0.026 0.000 0.927 20 E CB 0.867 30.551 29.700 -0.027 0.000 0.934 20 E HN 1.039 nan 8.360 nan 0.000 0.459 21 G N 3.032 111.812 108.800 -0.032 0.000 2.253 21 G HA2 -0.306 3.660 3.960 0.009 0.000 0.251 21 G HA3 -0.306 3.660 3.960 0.009 0.000 0.251 21 G C 0.384 175.255 174.900 -0.048 0.000 0.998 21 G CA 0.352 45.428 45.100 -0.040 0.000 0.621 21 G HN 0.903 nan 8.290 nan 0.000 0.524 22 A N 0.257 123.051 122.820 -0.044 0.000 2.409 22 A HA 0.696 5.022 4.320 0.009 0.000 0.262 22 A C 0.320 177.875 177.584 -0.049 0.000 1.113 22 A CA 0.618 52.623 52.037 -0.054 0.000 0.790 22 A CB 0.344 19.318 19.000 -0.042 0.000 1.046 22 A HN 0.592 nan 8.150 nan 0.000 0.496 23 Q N 0.417 120.181 119.800 -0.060 0.000 2.421 23 Q HA 0.650 4.995 4.340 0.009 0.000 0.280 23 Q C -1.841 174.127 176.000 -0.052 0.000 1.085 23 Q CA -0.874 54.901 55.803 -0.048 0.000 0.807 23 Q CB 2.505 31.217 28.738 -0.043 0.000 1.405 23 Q HN 0.561 nan 8.270 nan 0.000 0.419 24 L N 1.507 122.706 121.223 -0.040 0.000 2.376 24 L HA 0.594 4.939 4.340 0.009 0.000 0.275 24 L C -1.219 175.630 176.870 -0.034 0.000 0.987 24 L CA 0.021 54.837 54.840 -0.040 0.000 0.828 24 L CB 2.058 44.098 42.059 -0.032 0.000 1.249 24 L HN 0.792 nan 8.230 nan 0.000 0.409 25 S N 2.345 118.021 115.700 -0.041 0.000 2.568 25 S HA 0.694 5.169 4.470 0.009 0.000 0.293 25 S C -0.656 173.919 174.600 -0.042 0.000 1.089 25 S CA -1.016 57.166 58.200 -0.031 0.000 0.945 25 S CB 1.958 65.145 63.200 -0.022 0.000 1.077 25 S HN 0.473 nan 8.310 nan 0.000 0.485 26 E N 1.142 121.329 120.200 -0.021 0.000 2.413 26 E HA 0.283 4.638 4.350 0.009 0.000 0.263 26 E C -0.782 175.810 176.600 -0.014 0.000 1.015 26 E CA 0.150 56.542 56.400 -0.014 0.000 0.916 26 E CB 0.538 30.245 29.700 0.011 0.000 0.947 26 E HN 0.579 nan 8.360 nan 0.000 0.440 27 L N 2.775 123.983 121.223 -0.025 0.000 2.356 27 L HA 0.410 4.755 4.340 0.009 0.000 0.277 27 L C 0.584 177.537 176.870 0.138 0.000 0.996 27 L CA -0.669 54.181 54.840 0.017 0.000 0.822 27 L CB 1.975 43.898 42.059 -0.226 0.000 1.256 27 L HN 0.211 nan 8.230 nan 0.000 0.413 28 R N 2.366 122.936 120.500 0.117 0.000 2.438 28 R HA 0.254 4.599 4.340 0.009 0.000 0.287 28 R C -0.816 175.449 176.300 -0.058 0.000 1.077 28 R CA -0.260 55.841 56.100 0.001 0.000 1.034 28 R CB 0.773 31.011 30.300 -0.103 0.000 0.993 28 R HN 0.592 nan 8.270 nan 0.000 0.459 29 Q N 4.273 124.038 119.800 -0.059 0.000 2.348 29 Q HA 0.326 4.671 4.340 0.009 0.000 0.265 29 Q C -0.681 175.236 176.000 -0.139 0.000 0.998 29 Q CA -0.720 55.013 55.803 -0.117 0.000 0.831 29 Q CB 1.919 30.595 28.738 -0.104 0.000 1.251 29 Q HN 0.380 nan 8.270 nan 0.000 0.456 30 I N 4.473 124.938 120.570 -0.176 0.000 2.312 30 I HA 0.286 4.461 4.170 0.009 0.000 0.291 30 I C -2.192 173.876 176.117 -0.082 0.000 1.031 30 I CA -2.999 58.225 61.300 -0.127 0.000 1.293 30 I CB 0.204 38.128 38.000 -0.127 0.000 1.403 30 I HN 0.283 nan 8.210 nan 0.000 0.484 31 P HA 0.424 nan 4.420 nan 0.000 0.271 31 P C -0.740 176.537 177.300 -0.039 0.000 1.216 31 P CA -0.193 62.878 63.100 -0.049 0.000 0.776 31 P CB 1.035 32.713 31.700 -0.038 0.000 0.881 32 A N 1.287 124.085 122.820 -0.036 0.000 2.605 32 A HA 0.370 4.695 4.320 0.009 0.000 0.294 32 A C -0.880 176.688 177.584 -0.026 0.000 1.062 32 A CA -0.682 51.339 52.037 -0.027 0.000 0.682 32 A CB 0.946 19.930 19.000 -0.025 0.000 1.278 32 A HN 0.384 nan 8.150 nan 0.000 0.410 33 E N 0.405 120.593 120.200 -0.020 0.000 2.417 33 E HA 0.369 4.725 4.350 0.009 0.000 0.261 33 E C 1.221 177.808 176.600 -0.021 0.000 1.000 33 E CA 1.737 58.126 56.400 -0.019 0.000 0.919 33 E CB 0.867 30.558 29.700 -0.015 0.000 0.955 33 E HN 1.786 nan 8.360 nan 0.000 0.455 34 G N 2.234 111.020 108.800 -0.023 0.000 2.232 34 G HA2 -0.166 3.799 3.960 0.009 0.000 0.226 34 G HA3 -0.166 3.799 3.960 0.009 0.000 0.226 34 G C 0.493 175.375 174.900 -0.030 0.000 0.996 34 G CA 0.060 45.146 45.100 -0.024 0.000 0.626 34 G HN 1.113 nan 8.290 nan 0.000 0.509 35 G N -0.643 108.136 108.800 -0.034 0.000 2.321 35 G HA2 0.542 4.507 3.960 0.009 0.000 0.339 35 G HA3 0.542 4.507 3.960 0.009 0.000 0.339 35 G C -3.076 171.793 174.900 -0.051 0.000 1.518 35 G CA 0.141 45.214 45.100 -0.045 0.000 0.994 35 G HN 0.752 nan 8.290 nan 0.000 0.668 36 P HA 0.545 nan 4.420 nan 0.000 0.276 36 P C -0.224 177.030 177.300 -0.077 0.000 1.244 36 P CA -0.398 62.656 63.100 -0.077 0.000 0.801 36 P CB 1.631 33.269 31.700 -0.103 0.000 1.006 37 V N 2.795 122.667 119.914 -0.070 0.000 2.432 37 V HA 0.232 4.357 4.120 0.009 0.000 0.275 37 V C 0.457 176.504 176.094 -0.079 0.000 1.043 37 V CA -0.404 61.870 62.300 -0.044 0.000 0.925 37 V CB 0.640 32.459 31.823 -0.007 0.000 0.985 37 V HN 0.316 nan 8.190 nan 0.000 0.466 38 L N 5.658 126.864 121.223 -0.027 0.000 2.298 38 L HA 0.548 4.894 4.340 0.009 0.000 0.284 38 L C 0.265 177.277 176.870 0.237 0.000 1.013 38 L CA -0.507 54.335 54.840 0.004 0.000 0.824 38 L CB 0.878 42.846 42.059 -0.152 0.000 1.221 38 L HN 0.665 nan 8.230 nan 0.000 0.418 42 R N 2.052 122.464 120.500 -0.146 0.000 2.919 42 R HA 0.616 4.961 4.340 0.009 0.000 0.260 42 R C 0.641 176.687 176.300 -0.424 0.000 1.067 42 R CA -0.726 55.221 56.100 -0.254 0.000 1.003 42 R CB 1.099 31.283 30.300 -0.193 0.000 1.192 42 R HN 0.596 nan 8.270 nan 0.000 0.488 43 L N -0.681 120.236 121.223 -0.510 0.000 2.201 43 L HA 0.017 4.363 4.340 0.009 0.000 0.212 43 L C 0.872 177.616 176.870 -0.210 0.000 1.105 43 L CA 1.521 55.963 54.840 -0.663 0.000 0.775 43 L CB -0.775 41.031 42.059 -0.423 0.000 0.913 43 L HN 0.646 nan 8.230 nan 0.000 0.440 44 D N -1.628 118.699 120.400 -0.122 0.000 2.349 44 D HA 0.080 4.726 4.640 0.009 0.000 0.214 44 D C 0.501 176.811 176.300 0.017 0.000 1.063 44 D CA -0.115 53.874 54.000 -0.018 0.000 0.847 44 D CB -0.406 40.376 40.800 -0.030 0.000 0.933 44 D HN 0.237 nan 8.370 nan 0.000 0.513 45 S N 2.160 117.870 115.700 0.016 0.000 2.549 45 S HA 0.087 4.562 4.470 0.009 0.000 0.286 45 S C -1.542 173.114 174.600 0.094 0.000 1.314 45 S CA -0.734 57.496 58.200 0.050 0.000 1.062 45 S CB 1.276 64.512 63.200 0.061 0.000 0.865 45 S HN 0.104 nan 8.310 nan 0.000 0.498 46 P HA -0.064 nan 4.420 nan 0.000 0.225 46 P C 0.602 177.937 177.300 0.058 0.000 1.148 46 P CA 0.872 64.004 63.100 0.053 0.000 0.779 46 P CB 0.159 31.877 31.700 0.030 0.000 0.780 47 Q N -2.264 117.579 119.800 0.073 0.000 2.392 47 Q HA 0.159 4.504 4.340 0.009 0.000 0.203 47 Q C 0.248 176.304 176.000 0.093 0.000 0.917 47 Q CA -0.028 55.809 55.803 0.056 0.000 0.939 47 Q CB -0.400 28.360 28.738 0.037 0.000 1.063 47 Q HN 0.238 nan 8.270 nan 0.000 0.516 48 F N -0.207 119.738 119.950 -0.008 0.000 2.396 48 F HA 0.335 4.855 4.527 -0.012 0.000 0.343 48 F C 1.095 176.897 175.800 0.002 0.000 1.104 48 F CA -0.083 57.918 58.000 0.003 0.000 1.161 48 F CB 1.363 40.369 39.000 0.011 0.000 1.146 48 F HN -0.128 nan 8.300 nan 0.000 0.522 49 S N 3.189 118.410 115.700 -0.798 0.000 3.066 49 S HA 0.247 4.722 4.470 0.009 0.000 0.235 49 S C -0.638 173.430 174.600 -0.887 0.000 0.995 49 S CA 0.315 58.152 58.200 -0.605 0.000 0.835 49 S CB -0.048 62.945 63.200 -0.345 0.000 0.814 49 S HN 0.784 nan 8.310 nan 0.000 0.594 50 Q N -0.457 118.735 119.800 -1.013 0.000 2.479 50 Q HA 0.409 4.754 4.340 0.009 0.000 0.276 50 Q C -1.696 174.142 176.000 -0.271 0.000 0.989 50 Q CA -0.788 54.665 55.803 -0.584 0.000 0.864 50 Q CB 0.679 29.282 28.738 -0.225 0.000 1.444 50 Q HN 0.307 nan 8.270 nan 0.000 0.388 51 F N 2.076 122.032 119.950 0.010 0.000 2.421 51 F HA 0.611 5.137 4.527 -0.002 0.000 0.358 51 F C 0.566 176.403 175.800 0.062 0.000 1.115 51 F CA 0.552 58.643 58.000 0.153 0.000 1.160 51 F CB 1.231 40.391 39.000 0.266 0.000 1.123 51 F HN 0.832 nan 8.300 nan 0.000 0.508 52 G N 4.030 112.439 108.800 -0.652 0.000 2.865 52 G HA2 0.160 4.125 3.960 0.009 0.000 0.204 52 G HA3 0.160 4.125 3.960 0.009 0.000 0.204 52 G C -0.380 174.055 174.900 -0.774 0.000 1.140 52 G CA 0.062 44.859 45.100 -0.505 0.000 0.842 52 G HN 0.556 nan 8.290 nan 0.000 0.631 53 E N -1.176 118.498 120.200 -0.878 0.000 2.388 53 E HA 0.472 4.827 4.350 0.009 0.000 0.280 53 E C -2.296 174.114 176.600 -0.316 0.000 1.019 53 E CA -0.812 55.267 56.400 -0.536 0.000 0.806 53 E CB 2.368 31.989 29.700 -0.133 0.000 1.246 53 E HN 0.063 nan 8.360 nan 0.000 0.443 54 I N 4.220 124.748 120.570 -0.069 0.000 2.447 54 I HA 0.501 4.676 4.170 0.009 0.000 0.287 54 I C -1.742 174.261 176.117 -0.190 0.000 1.023 54 I CA -0.379 60.866 61.300 -0.092 0.000 1.083 54 I CB 0.938 38.956 38.000 0.031 0.000 1.245 54 I HN 0.539 nan 8.210 nan 0.000 0.434 55 Y N 5.190 125.222 120.300 -0.447 0.000 2.644 55 Y HA 0.841 5.397 4.550 0.010 0.000 0.338 55 Y C -1.993 173.457 175.900 -0.751 0.000 1.119 55 Y CA -1.611 56.147 58.100 -0.571 0.000 1.060 55 Y CB 0.968 39.293 38.460 -0.226 0.000 1.294 55 Y HN 0.324 nan 8.280 nan 0.000 0.472 56 F N 0.432 120.452 119.950 0.117 0.000 2.561 56 F HA 0.716 5.248 4.527 0.009 0.000 0.321 56 F C -0.090 175.803 175.800 0.155 0.000 1.065 56 F CA -1.131 56.866 58.000 -0.005 0.000 0.934 56 F CB 2.306 41.307 39.000 0.002 0.000 1.215 56 F HN 0.548 nan 8.300 nan 0.000 0.471 57 S N 0.958 116.802 115.700 0.241 0.000 2.707 57 S HA 0.300 4.776 4.470 0.009 0.000 0.303 57 S C -1.056 173.626 174.600 0.138 0.000 1.132 57 S CA -0.582 57.749 58.200 0.218 0.000 1.046 57 S CB 0.762 64.115 63.200 0.254 0.000 1.004 57 S HN 0.718 nan 8.310 nan 0.000 0.483 58 E N 3.661 123.936 120.200 0.125 0.000 2.283 58 E HA 0.530 4.885 4.350 0.009 0.000 0.278 58 E C -1.236 175.413 176.600 0.083 0.000 1.027 58 E CA -0.579 55.866 56.400 0.074 0.000 0.843 58 E CB 0.933 30.663 29.700 0.049 0.000 1.062 58 E HN 0.426 nan 8.360 nan 0.000 0.401 59 V N 6.345 126.301 119.914 0.069 0.000 2.409 59 V HA 0.241 4.366 4.120 0.009 0.000 0.290 59 V C 0.095 176.204 176.094 0.025 0.000 1.017 59 V CA -0.757 61.581 62.300 0.064 0.000 0.841 59 V CB 1.075 32.975 31.823 0.128 0.000 1.003 59 V HN 0.725 nan 8.190 nan 0.000 0.426 60 L N 6.495 127.720 121.223 0.004 0.000 2.473 60 L HA 0.315 4.660 4.340 0.009 0.000 0.268 60 L C -1.873 174.990 176.870 -0.011 0.000 1.215 60 L CA -1.558 53.278 54.840 -0.006 0.000 0.823 60 L CB 0.682 42.734 42.059 -0.013 0.000 1.099 60 L HN 0.369 nan 8.230 nan 0.000 0.483 61 P HA -0.006 nan 4.420 nan 0.000 0.264 61 P C -0.355 176.933 177.300 -0.019 0.000 1.193 61 P CA 0.061 63.153 63.100 -0.012 0.000 0.763 61 P CB 0.627 32.321 31.700 -0.010 0.000 0.810 62 R N -0.754 119.733 120.500 -0.022 0.000 3.922 62 R HA -0.131 4.214 4.340 0.009 0.000 0.447 62 R C 0.189 176.461 176.300 -0.048 0.000 1.035 62 R CA 0.890 56.975 56.100 -0.024 0.000 1.289 62 R CB -2.015 28.277 30.300 -0.013 0.000 1.906 62 R HN 0.572 nan 8.270 nan 0.000 0.540 63 R N 0.887 121.349 120.500 -0.065 0.000 2.441 63 R HA 0.511 4.856 4.340 0.009 0.000 0.284 63 R C 0.265 176.445 176.300 -0.201 0.000 1.070 63 R CA -0.557 55.477 56.100 -0.110 0.000 1.047 63 R CB 0.998 31.248 30.300 -0.084 0.000 1.016 63 R HN -0.085 nan 8.270 nan 0.000 0.477 64 V N 3.181 122.912 119.914 -0.305 0.000 2.513 64 V HA 0.372 4.497 4.120 0.009 0.000 0.299 64 V C 0.103 175.843 176.094 -0.591 0.000 1.035 64 V CA -0.778 61.174 62.300 -0.580 0.000 0.889 64 V CB 1.943 33.339 31.823 -0.712 0.000 0.988 64 V HN 0.541 nan 8.190 nan 0.000 0.440 65 K N 3.681 123.596 120.400 -0.807 0.000 2.527 65 K HA 0.803 5.128 4.320 0.009 0.000 0.240 65 K C -0.693 175.381 176.600 -0.876 0.000 0.989 65 K CA -0.195 55.628 56.287 -0.773 0.000 0.985 65 K CB 1.905 33.898 32.500 -0.846 0.000 1.221 65 K HN 0.843 nan 8.250 nan 0.000 0.458 66 A N 2.662 125.069 122.820 -0.687 0.000 2.589 66 A HA 0.682 5.007 4.320 0.009 0.000 0.296 66 A C -2.147 175.226 177.584 -0.351 0.000 1.062 66 A CA -0.814 50.800 52.037 -0.705 0.000 0.686 66 A CB 0.873 19.046 19.000 -1.379 0.000 1.282 66 A HN 0.609 nan 8.150 nan 0.000 0.404 67 W N 0.701 121.994 121.300 -0.011 0.000 2.706 67 W HA 0.751 5.414 4.660 0.006 0.000 0.346 67 W C 0.098 176.715 176.519 0.165 0.000 1.071 67 W CA -0.455 56.937 57.345 0.079 0.000 1.206 67 W CB 2.189 31.662 29.460 0.022 0.000 1.413 67 W HN 0.656 nan 8.180 nan 0.000 0.542 68 K N 1.735 122.327 120.400 0.321 0.000 2.435 68 K HA 0.675 5.000 4.320 0.009 0.000 0.251 68 K C -1.477 174.984 176.600 -0.231 0.000 0.954 68 K CA -1.035 55.239 56.287 -0.023 0.000 0.820 68 K CB 2.084 34.355 32.500 -0.382 0.000 1.292 68 K HN 0.499 nan 8.250 nan 0.000 0.436 69 R N 1.852 122.145 120.500 -0.345 0.000 2.584 69 R HA 0.396 4.741 4.340 0.009 0.000 0.276 69 R C -1.322 174.781 176.300 -0.328 0.000 1.046 69 R CA -0.553 55.264 56.100 -0.473 0.000 0.906 69 R CB 1.019 30.520 30.300 -1.331 0.000 1.215 69 R HN 0.755 nan 8.270 nan 0.000 0.449 70 H N 1.452 120.474 119.070 -0.079 0.000 2.524 70 H HA 0.247 4.811 4.556 0.014 0.000 0.353 70 H C 0.178 175.457 175.328 -0.082 0.000 1.136 70 H CA -0.628 55.400 56.048 -0.034 0.000 1.193 70 H CB 2.577 32.376 29.762 0.062 0.000 1.558 70 H HN 0.615 nan 8.280 nan 0.000 0.515 71 S N 1.836 117.545 115.700 0.015 0.000 2.387 71 S HA -0.031 4.444 4.470 0.009 0.000 0.226 71 S C 0.712 175.310 174.600 -0.004 0.000 1.026 71 S CA 0.783 58.968 58.200 -0.024 0.000 0.972 71 S CB 0.186 63.364 63.200 -0.037 0.000 0.814 71 S HN 0.262 nan 8.310 nan 0.000 0.477 75 Q N 2.010 121.673 119.800 -0.227 0.000 2.245 75 Q HA 0.673 5.018 4.340 0.009 0.000 0.256 75 Q C -0.720 175.145 176.000 -0.225 0.000 0.942 75 Q CA -0.643 55.006 55.803 -0.256 0.000 0.896 75 Q CB 2.049 30.462 28.738 -0.541 0.000 1.272 75 Q HN 0.597 nan 8.270 nan 0.000 0.442 76 L N 2.997 124.166 121.223 -0.089 0.000 2.442 76 L HA 0.388 4.734 4.340 0.009 0.000 0.261 76 L C -1.038 175.899 176.870 0.113 0.000 1.000 76 L CA -0.491 54.329 54.840 -0.034 0.000 0.882 76 L CB 0.620 42.668 42.059 -0.018 0.000 1.207 76 L HN 0.373 nan 8.230 nan 0.000 0.443 77 F N 2.226 122.064 119.950 -0.187 0.000 2.394 77 F HA 0.697 5.229 4.527 0.008 0.000 0.340 77 F C 0.654 176.353 175.800 -0.167 0.000 1.105 77 F CA -1.017 56.860 58.000 -0.205 0.000 1.124 77 F CB 1.708 40.566 39.000 -0.237 0.000 1.145 77 F HN 0.380 nan 8.300 nan 0.000 0.505 78 A N 2.593 125.409 122.820 -0.007 0.000 2.475 78 A HA 0.782 5.107 4.320 0.009 0.000 0.301 78 A C -1.584 175.992 177.584 -0.014 0.000 1.059 78 A CA -0.619 51.387 52.037 -0.051 0.000 0.710 78 A CB 1.740 20.706 19.000 -0.058 0.000 1.288 78 A HN 0.425 nan 8.150 nan 0.000 0.408 79 V N 3.643 123.603 119.914 0.077 0.000 2.276 79 V HA 0.303 4.429 4.120 0.009 0.000 0.268 79 V C -1.808 174.429 176.094 0.239 0.000 1.032 79 V CA -0.769 61.589 62.300 0.097 0.000 0.810 79 V CB 1.232 33.084 31.823 0.049 0.000 1.060 79 V HN 0.821 nan 8.190 nan 0.000 0.446 80 P HA 0.076 nan 4.420 nan 0.000 0.231 80 P C 0.231 177.502 177.300 -0.050 0.000 1.168 80 P CA 0.573 63.710 63.100 0.061 0.000 0.779 80 P CB 0.823 32.546 31.700 0.038 0.000 0.844 81 V N -0.456 119.443 119.914 -0.024 0.000 2.577 81 V HA 0.649 4.775 4.120 0.009 0.000 0.303 81 V C 0.702 176.788 176.094 -0.014 0.000 1.042 81 V CA 0.073 62.348 62.300 -0.042 0.000 0.872 81 V CB 0.812 32.596 31.823 -0.065 0.000 0.998 81 V HN 0.467 nan 8.190 nan 0.000 0.423 82 G N 2.922 111.716 108.800 -0.009 0.000 2.553 82 G HA2 -0.158 3.808 3.960 0.009 0.000 0.242 82 G HA3 -0.158 3.808 3.960 0.009 0.000 0.242 82 G C -0.221 174.701 174.900 0.035 0.000 1.277 82 G CA 0.097 45.202 45.100 0.009 0.000 0.910 82 G HN 1.567 nan 8.290 nan 0.000 0.576 83 C N 0.243 119.571 119.300 0.046 0.000 2.891 83 C HA 0.759 5.224 4.460 0.009 0.000 0.342 83 C C -0.076 174.976 174.990 0.102 0.000 1.126 83 C CA 0.008 59.075 59.018 0.082 0.000 1.322 83 C CB 0.215 28.007 27.740 0.087 0.000 1.763 83 C HN 1.404 nan 8.230 nan 0.000 0.491 84 I N 2.126 122.789 120.570 0.156 0.000 2.934 84 I HA 0.611 4.786 4.170 0.009 0.000 0.306 84 I C -1.008 175.347 176.117 0.396 0.000 1.110 84 I CA -0.571 60.861 61.300 0.220 0.000 1.019 84 I CB 2.072 40.180 38.000 0.180 0.000 1.227 84 I HN 0.682 nan 8.210 nan 0.000 0.434 85 H N 3.168 122.376 119.070 0.231 0.000 2.504 85 H HA 0.564 5.125 4.556 0.009 0.000 0.322 85 H C -0.983 174.580 175.328 0.391 0.000 1.055 85 H CA -0.896 55.317 56.048 0.275 0.000 1.231 85 H CB 2.261 32.211 29.762 0.313 0.000 1.417 85 H HN 0.377 nan 8.280 nan 0.000 0.472 86 V N 4.893 125.032 119.914 0.374 0.000 2.483 86 V HA 0.251 4.377 4.120 0.009 0.000 0.295 86 V C -0.009 176.235 176.094 0.250 0.000 1.035 86 V CA -0.718 61.827 62.300 0.408 0.000 0.896 86 V CB 1.899 33.909 31.823 0.311 0.000 0.986 86 V HN 0.426 nan 8.190 nan 0.000 0.447 87 V N 5.683 125.785 119.914 0.314 0.000 2.540 87 V HA 0.530 4.655 4.120 0.009 0.000 0.302 87 V C -0.413 175.911 176.094 0.384 0.000 1.035 87 V CA -0.501 61.863 62.300 0.108 0.000 0.873 87 V CB 1.861 33.458 31.823 -0.376 0.000 0.992 87 V HN 0.634 nan 8.190 nan 0.000 0.428 88 L N 4.572 125.951 121.223 0.259 0.000 2.329 88 L HA 0.605 4.950 4.340 0.009 0.000 0.279 88 L C -1.338 175.706 176.870 0.290 0.000 1.014 88 L CA -0.812 54.217 54.840 0.315 0.000 0.814 88 L CB 1.868 44.032 42.059 0.176 0.000 1.257 88 L HN 0.683 nan 8.230 nan 0.000 0.424 89 Y N 2.085 122.492 120.300 0.178 0.000 2.329 89 Y HA 0.294 4.851 4.550 0.011 0.000 0.328 89 Y C -0.660 175.335 175.900 0.158 0.000 0.992 89 Y CA -1.185 56.962 58.100 0.078 0.000 1.151 89 Y CB 1.457 39.846 38.460 -0.119 0.000 1.150 89 Y HN 0.494 nan 8.280 nan 0.000 0.450 90 D N 4.131 124.212 120.400 -0.532 0.000 2.402 90 D HA 0.226 4.871 4.640 0.009 0.000 0.235 90 D C 0.873 176.729 176.300 -0.740 0.000 1.226 90 D CA 0.392 54.117 54.000 -0.457 0.000 0.918 90 D CB 0.839 41.508 40.800 -0.218 0.000 1.043 90 D HN 0.934 nan 8.370 nan 0.000 0.506 91 G N 3.420 111.926 108.800 -0.490 0.000 3.141 91 G HA2 -0.045 3.921 3.960 0.009 0.000 0.218 91 G HA3 -0.045 3.921 3.960 0.009 0.000 0.218 91 G C 0.681 175.551 174.900 -0.051 0.000 1.170 91 G CA -0.356 44.637 45.100 -0.178 0.000 0.769 91 G HN 0.325 nan 8.290 nan 0.000 0.546 92 R N 0.798 121.239 120.500 -0.099 0.000 2.343 92 R HA 0.218 4.563 4.340 0.009 0.000 0.326 92 R C 1.197 177.474 176.300 -0.038 0.000 1.055 92 R CA -0.025 56.040 56.100 -0.057 0.000 0.961 92 R CB 1.027 31.289 30.300 -0.064 0.000 0.978 92 R HN 0.173 nan 8.270 nan 0.000 0.443 93 E N 3.224 123.415 120.200 -0.015 0.000 2.160 93 E HA -0.183 4.172 4.350 0.009 0.000 0.195 93 E C 0.605 177.199 176.600 -0.010 0.000 0.991 93 E CA 1.510 57.907 56.400 -0.004 0.000 0.810 93 E CB 0.098 29.800 29.700 0.003 0.000 0.742 93 E HN 0.542 nan 8.360 nan 0.000 0.466 94 K N 0.200 120.590 120.400 -0.016 0.000 2.397 94 K HA 0.242 4.567 4.320 0.009 0.000 0.202 94 K C 0.546 177.134 176.600 -0.020 0.000 1.022 94 K CA 0.094 56.371 56.287 -0.016 0.000 1.141 94 K CB 0.648 33.139 32.500 -0.015 0.000 0.857 94 K HN 0.070 nan 8.250 nan 0.000 0.514 95 S N 1.944 117.628 115.700 -0.026 0.000 2.565 95 S HA 0.149 4.624 4.470 0.009 0.000 0.276 95 S C -1.601 172.986 174.600 -0.023 0.000 1.326 95 S CA -1.583 56.598 58.200 -0.030 0.000 1.045 95 S CB 0.707 63.880 63.200 -0.045 0.000 0.918 95 S HN 0.038 nan 8.310 nan 0.000 0.505 96 P HA 0.042 nan 4.420 nan 0.000 0.237 96 P C 0.572 177.864 177.300 -0.013 0.000 1.178 96 P CA 0.726 63.818 63.100 -0.014 0.000 0.766 96 P CB -0.317 31.375 31.700 -0.012 0.000 0.876 97 T N -4.896 109.646 114.554 -0.020 0.000 3.296 97 T HA 0.203 4.558 4.350 0.009 0.000 0.285 97 T C 0.444 175.125 174.700 -0.032 0.000 1.014 97 T CA -0.452 61.637 62.100 -0.018 0.000 0.920 97 T CB -0.789 68.068 68.868 -0.018 0.000 1.143 97 T HN -0.094 nan 8.240 nan 0.000 0.522 98 S N 0.924 116.604 115.700 -0.033 0.000 2.563 98 S HA 0.394 4.869 4.470 0.009 0.000 0.294 98 S C 1.787 176.375 174.600 -0.021 0.000 1.279 98 S CA 1.319 59.490 58.200 -0.047 0.000 1.069 98 S CB -0.634 62.552 63.200 -0.023 0.000 0.828 98 S HN 1.499 nan 8.310 nan 0.000 0.497 99 G N 4.536 113.301 108.800 -0.057 0.000 2.199 99 G HA2 -0.237 3.728 3.960 0.009 0.000 0.254 99 G HA3 -0.237 3.728 3.960 0.009 0.000 0.254 99 G C 0.148 175.167 174.900 0.198 0.000 0.982 99 G CA 0.280 45.452 45.100 0.120 0.000 0.632 99 G HN 0.782 nan 8.290 nan 0.000 0.529 100 R N -0.343 120.199 120.500 0.070 0.000 2.528 100 R HA 0.715 5.060 4.340 0.009 0.000 0.271 100 R C 0.390 176.778 176.300 0.146 0.000 1.056 100 R CA -0.461 55.698 56.100 0.098 0.000 1.117 100 R CB 0.769 31.094 30.300 0.042 0.000 1.085 100 R HN 0.239 nan 8.270 nan 0.000 0.530 101 L N 0.991 122.298 121.223 0.140 0.000 2.334 101 L HA 0.657 5.002 4.340 0.009 0.000 0.272 101 L C -0.249 176.659 176.870 0.063 0.000 1.020 101 L CA -0.867 54.048 54.840 0.126 0.000 0.812 101 L CB 1.870 43.990 42.059 0.103 0.000 1.264 101 L HN 0.655 nan 8.230 nan 0.000 0.439 102 A N 2.403 125.254 122.820 0.052 0.000 2.343 102 A HA 0.665 4.990 4.320 0.009 0.000 0.308 102 A C -1.070 176.509 177.584 -0.007 0.000 1.092 102 A CA -0.548 51.501 52.037 0.021 0.000 0.751 102 A CB 1.333 20.347 19.000 0.023 0.000 1.203 102 A HN 0.715 nan 8.150 nan 0.000 0.452 103 Q N 1.000 120.779 119.800 -0.036 0.000 2.331 103 Q HA 0.597 4.943 4.340 0.009 0.000 0.267 103 Q C -0.749 175.214 176.000 -0.062 0.000 1.006 103 Q CA -0.863 54.893 55.803 -0.078 0.000 0.818 103 Q CB 2.639 31.307 28.738 -0.117 0.000 1.276 103 Q HN 0.920 nan 8.270 nan 0.000 0.450 104 V N -0.451 119.433 119.914 -0.051 0.000 2.925 104 V HA 0.709 4.834 4.120 0.009 0.000 0.311 104 V C -0.822 175.239 176.094 -0.055 0.000 1.104 104 V CA -0.399 61.877 62.300 -0.040 0.000 0.954 104 V CB 2.346 34.170 31.823 0.001 0.000 1.022 104 V HN 0.674 nan 8.190 nan 0.000 0.427 105 T N 6.377 120.897 114.554 -0.058 0.000 2.771 105 T HA 0.717 5.072 4.350 0.009 0.000 0.281 105 T C -0.524 174.218 174.700 0.070 0.000 0.982 105 T CA -0.242 61.859 62.100 0.002 0.000 0.978 105 T CB 0.858 69.714 68.868 -0.021 0.000 0.930 105 T HN 0.686 nan 8.240 nan 0.000 0.447 106 L N 2.836 124.132 121.223 0.121 0.000 2.385 106 L HA 0.850 5.196 4.340 0.009 0.000 0.273 106 L C 0.400 177.344 176.870 0.125 0.000 0.990 106 L CA -0.631 54.270 54.840 0.100 0.000 0.821 106 L CB 1.951 44.057 42.059 0.080 0.000 1.279 106 L HN 0.920 nan 8.230 nan 0.000 0.412 107 G N 2.110 110.998 108.800 0.146 0.000 2.321 107 G HA2 0.047 4.012 3.960 0.009 0.000 0.339 107 G HA3 0.047 4.012 3.960 0.009 0.000 0.339 107 G C -1.505 173.489 174.900 0.156 0.000 1.518 107 G CA -1.090 44.108 45.100 0.162 0.000 0.994 107 G HN 0.444 nan 8.290 nan 0.000 0.668 108 R N 0.867 121.432 120.500 0.109 0.000 2.641 108 R HA 0.397 4.742 4.340 0.009 0.000 0.269 108 R C -1.220 175.101 176.300 0.034 0.000 1.074 108 R CA -0.769 55.357 56.100 0.042 0.000 1.133 108 R CB 1.005 31.263 30.300 -0.070 0.000 1.029 108 R HN 0.432 nan 8.270 nan 0.000 0.488 109 P HA 0.131 nan 4.420 nan 0.000 0.272 109 P C -0.438 176.893 177.300 0.052 0.000 1.276 109 P CA 0.420 63.531 63.100 0.018 0.000 0.871 109 P CB 0.607 32.306 31.700 -0.002 0.000 1.313 110 D N -0.401 120.035 120.400 0.061 0.000 2.369 110 D HA 0.070 4.715 4.640 0.009 0.000 0.211 110 D C 0.548 176.893 176.300 0.075 0.000 1.077 110 D CA 0.286 54.323 54.000 0.061 0.000 0.842 110 D CB 0.104 40.932 40.800 0.047 0.000 0.947 110 D HN 0.118 nan 8.370 nan 0.000 0.509 111 N N 0.325 119.086 118.700 0.101 0.000 2.433 111 N HA -0.035 4.711 4.740 0.009 0.000 0.270 111 N C -0.723 174.865 175.510 0.130 0.000 1.354 111 N CA -0.304 52.803 53.050 0.096 0.000 0.889 111 N CB 0.669 39.207 38.487 0.086 0.000 1.285 111 N HN 0.087 nan 8.380 nan 0.000 0.503 112 Y N 2.487 122.797 120.300 0.017 0.000 2.594 112 Y HA 0.227 4.787 4.550 0.016 0.000 0.344 112 Y C 0.017 175.928 175.900 0.019 0.000 1.185 112 Y CA -0.089 58.020 58.100 0.015 0.000 1.565 112 Y CB -0.275 38.188 38.460 0.006 0.000 1.415 112 Y HN -0.089 nan 8.280 nan 0.000 0.488 113 R N 3.284 123.613 120.500 -0.285 0.000 2.888 113 R HA 0.576 4.921 4.340 0.009 0.000 0.264 113 R C -1.908 174.234 176.300 -0.263 0.000 1.045 113 R CA -1.538 54.416 56.100 -0.243 0.000 0.962 113 R CB 1.707 31.950 30.300 -0.095 0.000 1.210 113 R HN 0.438 nan 8.270 nan 0.000 0.479 114 L N 1.922 123.041 121.223 -0.172 0.000 2.287 114 L HA 0.425 4.770 4.340 0.009 0.000 0.287 114 L C -1.428 175.396 176.870 -0.077 0.000 1.022 114 L CA -0.662 54.108 54.840 -0.117 0.000 0.814 114 L CB 1.417 43.423 42.059 -0.087 0.000 1.217 114 L HN 0.436 nan 8.230 nan 0.000 0.420 115 L N 5.624 126.809 121.223 -0.063 0.000 2.280 115 L HA 0.535 4.880 4.340 0.009 0.000 0.287 115 L C -0.370 176.405 176.870 -0.159 0.000 1.023 115 L CA -0.165 54.617 54.840 -0.096 0.000 0.819 115 L CB 0.973 42.976 42.059 -0.092 0.000 1.212 115 L HN 0.703 nan 8.230 nan 0.000 0.420 116 R N 6.014 126.427 120.500 -0.144 0.000 2.221 116 R HA 0.546 4.891 4.340 0.009 0.000 0.327 116 R C -1.278 174.900 176.300 -0.203 0.000 1.033 116 R CA -0.426 55.577 56.100 -0.162 0.000 0.887 116 R CB 0.524 30.762 30.300 -0.105 0.000 1.057 116 R HN 0.781 nan 8.270 nan 0.000 0.455 117 I N 7.936 128.338 120.570 -0.280 0.000 2.354 117 I HA 0.340 4.516 4.170 0.009 0.000 0.286 117 I C -2.036 173.981 176.117 -0.167 0.000 1.007 117 I CA -2.526 58.615 61.300 -0.265 0.000 1.167 117 I CB 1.881 39.586 38.000 -0.491 0.000 1.320 117 I HN 0.481 nan 8.210 nan 0.000 0.458 118 P HA 0.314 nan 4.420 nan 0.000 0.276 118 P C -2.633 174.645 177.300 -0.036 0.000 1.261 118 P CA -1.889 61.169 63.100 -0.070 0.000 0.800 118 P CB -0.303 31.362 31.700 -0.058 0.000 1.066 119 P HA -0.009 nan 4.420 nan 0.000 0.269 119 P C 0.162 177.444 177.300 -0.031 0.000 1.215 119 P CA 0.560 63.656 63.100 -0.007 0.000 0.780 119 P CB 0.071 31.762 31.700 -0.016 0.000 0.898 120 Q N -2.964 116.806 119.800 -0.051 0.000 2.424 120 Q HA -0.109 4.236 4.340 0.009 0.000 0.234 120 Q C -0.623 175.280 176.000 -0.161 0.000 0.748 120 Q CA 0.756 56.477 55.803 -0.137 0.000 1.286 120 Q CB -2.545 26.132 28.738 -0.102 0.000 1.494 120 Q HN 0.347 nan 8.270 nan 0.000 0.683 121 V N 0.733 120.605 119.914 -0.070 0.000 2.398 121 V HA 0.344 4.469 4.120 0.009 0.000 0.286 121 V C 0.366 176.540 176.094 0.133 0.000 1.026 121 V CA -0.640 61.666 62.300 0.009 0.000 0.868 121 V CB 0.885 32.744 31.823 0.061 0.000 0.982 121 V HN 0.211 nan 8.190 nan 0.000 0.443 122 W N 5.323 126.729 121.300 0.177 0.000 2.190 122 W HA 0.468 5.135 4.660 0.012 0.000 0.330 122 W C -0.097 176.693 176.519 0.452 0.000 1.299 122 W CA 0.127 57.619 57.345 0.245 0.000 1.215 122 W CB 0.362 29.919 29.460 0.163 0.000 1.147 122 W HN 0.675 nan 8.180 nan 0.000 0.563 123 Y N 0.964 121.719 120.300 0.759 0.000 2.524 123 Y HA 0.937 5.496 4.550 0.015 0.000 0.347 123 Y C -0.202 176.133 175.900 0.726 0.000 1.005 123 Y CA -1.996 56.523 58.100 0.698 0.000 1.025 123 Y CB 1.360 40.068 38.460 0.414 0.000 1.275 123 Y HN 0.555 nan 8.280 nan 0.000 0.460 124 G N 1.657 110.876 108.800 0.699 0.000 2.690 124 G HA2 0.710 4.675 3.960 0.009 0.000 0.293 124 G HA3 0.710 4.675 3.960 0.009 0.000 0.293 124 G C -2.068 173.047 174.900 0.357 0.000 1.399 124 G CA -1.025 44.135 45.100 0.100 0.000 0.890 124 G HN 1.040 nan 8.290 nan 0.000 0.485 125 F N -1.251 118.642 119.950 -0.095 0.000 2.693 125 F HA 0.906 5.439 4.527 0.011 0.000 0.309 125 F C -0.435 175.131 175.800 -0.390 0.000 1.129 125 F CA -1.538 56.436 58.000 -0.044 0.000 0.948 125 F CB 1.534 40.655 39.000 0.201 0.000 1.315 125 F HN 0.986 nan 8.300 nan 0.000 0.447 126 A N 1.163 123.986 122.820 0.005 0.000 2.515 126 A HA 0.903 5.229 4.320 0.009 0.000 0.298 126 A C -1.244 176.396 177.584 0.094 0.000 1.059 126 A CA -0.577 51.405 52.037 -0.091 0.000 0.698 126 A CB 1.237 20.087 19.000 -0.250 0.000 1.289 126 A HN 1.820 nan 8.150 nan 0.000 0.404 127 A N 1.344 124.189 122.820 0.042 0.000 2.366 127 A HA 0.643 4.968 4.320 0.009 0.000 0.272 127 A C 0.705 178.286 177.584 -0.006 0.000 1.135 127 A CA 0.469 52.529 52.037 0.039 0.000 0.804 127 A CB -0.321 18.695 19.000 0.028 0.000 1.064 127 A HN 1.748 nan 8.150 nan 0.000 0.499 128 T N 0.280 114.818 114.554 -0.027 0.000 2.927 128 T HA 0.765 5.120 4.350 0.009 0.000 0.281 128 T C 0.741 175.423 174.700 -0.030 0.000 0.998 128 T CA 0.314 62.369 62.100 -0.074 0.000 1.019 128 T CB 1.244 70.006 68.868 -0.176 0.000 1.061 128 T HN 2.574 nan 8.240 nan 0.000 0.518 129 G N 1.990 110.773 108.800 -0.028 0.000 2.542 129 G HA2 -0.118 3.847 3.960 0.009 0.000 0.235 129 G HA3 -0.118 3.847 3.960 0.009 0.000 0.235 129 G C -0.223 174.672 174.900 -0.008 0.000 1.286 129 G CA 0.429 45.523 45.100 -0.010 0.000 0.904 129 G HN 1.359 nan 8.290 nan 0.000 0.577 130 D N -0.450 119.947 120.400 -0.005 0.000 2.563 130 D HA 0.397 5.042 4.640 0.009 0.000 0.237 130 D C 0.808 177.105 176.300 -0.006 0.000 1.282 130 D CA 1.138 55.135 54.000 -0.005 0.000 0.816 130 D CB -0.108 40.689 40.800 -0.004 0.000 1.066 130 D HN 1.186 nan 8.370 nan 0.000 0.501 131 T N -3.160 111.390 114.554 -0.006 0.000 2.896 131 T HA 0.687 5.042 4.350 0.009 0.000 0.297 131 T C -3.109 171.588 174.700 -0.006 0.000 1.108 131 T CA -1.896 60.200 62.100 -0.007 0.000 1.004 131 T CB 2.172 71.035 68.868 -0.009 0.000 1.159 131 T HN -0.293 nan 8.240 nan 0.000 0.499 132 P HA 0.531 nan 4.420 nan 0.000 0.272 132 P C -0.959 176.339 177.300 -0.003 0.000 1.230 132 P CA -0.469 62.628 63.100 -0.004 0.000 0.788 132 P CB 0.334 32.030 31.700 -0.007 0.000 0.949 133 A N 1.791 124.615 122.820 0.006 0.000 2.320 133 A HA 0.691 5.016 4.320 0.009 0.000 0.334 133 A C -1.245 176.335 177.584 -0.007 0.000 1.147 133 A CA -0.562 51.477 52.037 0.004 0.000 0.820 133 A CB 0.516 19.529 19.000 0.022 0.000 1.218 133 A HN 0.528 nan 8.150 nan 0.000 0.482 134 L N 2.482 123.688 121.223 -0.028 0.000 2.372 134 L HA 0.560 4.905 4.340 0.009 0.000 0.273 134 L C -1.073 175.761 176.870 -0.059 0.000 0.989 134 L CA -0.210 54.605 54.840 -0.043 0.000 0.841 134 L CB 1.677 43.680 42.059 -0.093 0.000 1.225 134 L HN 0.419 nan 8.230 nan 0.000 0.414 135 V N 4.502 124.353 119.914 -0.104 0.000 2.439 135 V HA 0.798 4.924 4.120 0.009 0.000 0.282 135 V C 0.480 176.466 176.094 -0.181 0.000 1.039 135 V CA -0.332 61.801 62.300 -0.278 0.000 0.913 135 V CB 1.175 32.610 31.823 -0.646 0.000 0.983 135 V HN 0.880 nan 8.190 nan 0.000 0.460 136 A N 4.177 126.909 122.820 -0.148 0.000 2.324 136 A HA 0.797 5.122 4.320 0.009 0.000 0.330 136 A C -0.356 177.023 177.584 -0.342 0.000 1.165 136 A CA -0.567 51.429 52.037 -0.068 0.000 0.813 136 A CB 0.919 20.039 19.000 0.199 0.000 1.197 136 A HN 0.726 nan 8.150 nan 0.000 0.484 137 N N 0.635 119.008 118.700 -0.545 0.000 2.410 137 N HA 0.335 5.081 4.740 0.009 0.000 0.287 137 N C -1.808 173.495 175.510 -0.346 0.000 1.044 137 N CA -0.248 52.532 53.050 -0.450 0.000 0.881 137 N CB 1.679 39.756 38.487 -0.684 0.000 1.405 137 N HN 0.597 nan 8.380 nan 0.000 0.490 138 C N 4.296 123.518 119.300 -0.130 0.000 2.264 138 C HA 0.701 5.166 4.460 0.009 0.000 0.322 138 C C 0.488 175.436 174.990 -0.070 0.000 1.210 138 C CA -0.270 58.709 59.018 -0.066 0.000 1.539 138 C CB -1.558 26.218 27.740 0.059 0.000 2.167 138 C HN 0.750 nan 8.230 nan 0.000 0.463 139 T N 1.661 116.145 114.554 -0.117 0.000 2.934 139 T HA 0.386 4.741 4.350 0.009 0.000 0.283 139 T C 0.877 175.464 174.700 -0.189 0.000 1.005 139 T CA -0.258 61.769 62.100 -0.122 0.000 1.041 139 T CB 1.468 70.296 68.868 -0.067 0.000 1.042 139 T HN 0.698 nan 8.240 nan 0.000 0.505 140 D N 0.543 120.843 120.400 -0.167 0.000 2.333 140 D HA 0.058 4.703 4.640 0.009 0.000 0.208 140 D C 0.986 177.192 176.300 -0.157 0.000 0.984 140 D CA 0.100 53.992 54.000 -0.179 0.000 0.873 140 D CB -0.244 40.451 40.800 -0.174 0.000 0.935 140 D HN 0.822 nan 8.370 nan 0.000 0.521 141 I N -3.439 117.047 120.570 -0.139 0.000 2.769 141 I HA 0.548 4.723 4.170 0.009 0.000 0.298 141 I C -3.015 173.045 176.117 -0.095 0.000 1.128 141 I CA -2.704 58.533 61.300 -0.106 0.000 1.031 141 I CB 2.681 40.639 38.000 -0.070 0.000 1.235 141 I HN -0.388 nan 8.210 nan 0.000 0.423 142 P HA 0.104 nan 4.420 nan 0.000 0.274 142 P C -0.909 176.402 177.300 0.018 0.000 1.246 142 P CA 0.087 63.168 63.100 -0.033 0.000 0.795 142 P CB 0.366 32.054 31.700 -0.021 0.000 1.006 143 H N 1.584 120.641 119.070 -0.022 0.000 2.964 143 H HA 0.200 4.760 4.556 0.007 0.000 0.328 143 H C -0.103 175.232 175.328 0.012 0.000 1.030 143 H CA 0.744 56.798 56.048 0.010 0.000 1.445 143 H CB 0.212 29.955 29.762 -0.031 0.000 1.449 143 H HN 0.225 nan 8.280 nan 0.000 0.581 144 R N 2.921 123.065 120.500 -0.594 0.000 2.604 144 R HA 0.321 4.666 4.340 0.009 0.000 0.281 144 R C -0.793 175.259 176.300 -0.413 0.000 1.020 144 R CA -0.763 55.123 56.100 -0.356 0.000 0.899 144 R CB 1.487 31.696 30.300 -0.151 0.000 1.205 144 R HN 0.791 nan 8.270 nan 0.000 0.450 145 Q N 0.599 120.281 119.800 -0.197 0.000 2.283 145 Q HA 0.306 4.652 4.340 0.009 0.000 0.301 145 Q C 1.200 177.144 176.000 -0.093 0.000 1.063 145 Q CA 0.984 56.729 55.803 -0.095 0.000 0.952 145 Q CB -0.157 28.573 28.738 -0.014 0.000 1.166 145 Q HN 1.034 nan 8.270 nan 0.000 0.381 146 G N 0.230 108.985 108.800 -0.076 0.000 2.199 146 G HA2 -0.265 3.701 3.960 0.009 0.000 0.254 146 G HA3 -0.265 3.701 3.960 0.009 0.000 0.254 146 G C 0.911 175.764 174.900 -0.078 0.000 0.982 146 G CA 0.715 45.779 45.100 -0.060 0.000 0.632 146 G HN 0.874 nan 8.290 nan 0.000 0.529 147 E N 0.940 121.075 120.200 -0.109 0.000 2.442 147 E HA 0.155 4.511 4.350 0.009 0.000 0.195 147 E C 1.236 177.765 176.600 -0.118 0.000 1.030 147 E CA 1.192 57.543 56.400 -0.082 0.000 0.869 147 E CB 0.040 29.708 29.700 -0.054 0.000 0.857 147 E HN 0.794 nan 8.360 nan 0.000 0.505 148 S N -0.680 114.898 115.700 -0.203 0.000 2.638 148 S HA 0.584 5.059 4.470 0.009 0.000 0.302 148 S C -0.442 174.033 174.600 -0.208 0.000 1.096 148 S CA -0.870 57.100 58.200 -0.384 0.000 0.953 148 S CB 2.716 65.501 63.200 -0.692 0.000 1.107 148 S HN 0.133 nan 8.310 nan 0.000 0.503 149 E N 0.114 120.182 120.200 -0.220 0.000 2.340 149 E HA 0.566 4.922 4.350 0.009 0.000 0.273 149 E C -1.025 175.629 176.600 0.090 0.000 0.891 149 E CA -0.943 55.426 56.400 -0.051 0.000 0.757 149 E CB 1.662 31.317 29.700 -0.076 0.000 1.231 149 E HN 0.849 nan 8.360 nan 0.000 0.439 150 R N 1.364 122.006 120.500 0.236 0.000 2.888 150 R HA 0.912 5.257 4.340 0.009 0.000 0.266 150 R C -1.466 175.077 176.300 0.405 0.000 1.020 150 R CA -1.010 55.295 56.100 0.341 0.000 0.963 150 R CB 1.912 32.318 30.300 0.176 0.000 1.197 150 R HN 0.361 nan 8.270 nan 0.000 0.481 151 A N 1.493 124.518 122.820 0.341 0.000 2.515 151 A HA 0.633 4.958 4.320 0.009 0.000 0.298 151 A C -2.768 174.921 177.584 0.175 0.000 1.059 151 A CA -1.967 50.190 52.037 0.199 0.000 0.698 151 A CB 1.660 20.621 19.000 -0.065 0.000 1.289 151 A HN 0.571 nan 8.150 nan 0.000 0.404 152 P HA 0.033 nan 4.420 nan 0.000 0.266 152 P C 0.645 178.041 177.300 0.159 0.000 1.193 152 P CA 0.074 63.234 63.100 0.100 0.000 0.770 152 P CB 0.454 32.201 31.700 0.077 0.000 0.836 153 Q N 1.589 121.423 119.800 0.057 0.000 2.439 153 Q HA -0.174 4.171 4.340 0.009 0.000 0.211 153 Q C 0.216 176.372 176.000 0.260 0.000 0.978 153 Q CA 1.501 57.304 55.803 -0.000 0.000 0.897 153 Q CB -0.493 28.127 28.738 -0.196 0.000 0.956 153 Q HN 0.426 nan 8.270 nan 0.000 0.483 154 D N 0.137 120.648 120.400 0.185 0.000 2.462 154 D HA 0.238 4.883 4.640 0.009 0.000 0.221 154 D C -0.184 176.154 176.300 0.063 0.000 1.173 154 D CA -0.155 53.934 54.000 0.149 0.000 0.831 154 D CB 0.038 40.883 40.800 0.076 0.000 1.001 154 D HN 0.349 nan 8.370 nan 0.000 0.499 155 A N 2.454 125.293 122.820 0.032 0.000 2.563 155 A HA 0.166 4.491 4.320 0.009 0.000 0.256 155 A C -1.036 176.370 177.584 -0.296 0.000 1.056 155 A CA -0.548 51.380 52.037 -0.182 0.000 0.775 155 A CB 0.276 18.961 19.000 -0.525 0.000 0.973 155 A HN 0.140 nan 8.150 nan 0.000 0.516 156 P HA -0.075 nan 4.420 nan 0.000 0.237 156 P C 0.758 177.960 177.300 -0.163 0.000 1.178 156 P CA 0.905 63.934 63.100 -0.118 0.000 0.766 156 P CB -0.122 31.565 31.700 -0.021 0.000 0.876 157 F N -1.471 118.334 119.950 -0.242 0.000 2.789 157 F HA 0.335 4.867 4.527 0.008 0.000 0.300 157 F C 0.719 176.216 175.800 -0.505 0.000 1.132 157 F CA -0.552 57.281 58.000 -0.278 0.000 1.404 157 F CB -0.727 38.155 39.000 -0.195 0.000 1.114 157 F HN -0.316 nan 8.300 nan 0.000 0.584 158 I N 4.634 124.477 120.570 -1.211 0.000 2.330 158 I HA 0.244 4.419 4.170 0.009 0.000 0.286 158 I C -1.940 173.627 176.117 -0.915 0.000 1.025 158 I CA -2.093 58.330 61.300 -1.462 0.000 1.197 158 I CB 1.261 38.041 38.000 -2.034 0.000 1.358 158 I HN -0.156 nan 8.210 nan 0.000 0.467 159 P HA 0.054 nan 4.420 nan 0.000 0.249 159 P C -0.672 176.535 177.300 -0.156 0.000 1.686 159 P CA 0.297 63.168 63.100 -0.382 0.000 0.873 159 P CB -0.505 31.014 31.700 -0.302 0.000 1.828 160 F N 0.228 120.006 119.950 -0.287 0.000 2.574 160 F HA 0.411 4.945 4.527 0.012 0.000 0.313 160 F C -0.632 175.089 175.800 -0.132 0.000 1.130 160 F CA -0.872 57.022 58.000 -0.175 0.000 0.936 160 F CB 2.141 41.066 39.000 -0.124 0.000 1.219 160 F HN -0.281 nan 8.300 nan 0.000 0.445 161 S N 5.627 120.771 115.700 -0.927 0.000 2.415 161 S HA 0.152 4.627 4.470 0.009 0.000 0.313 161 S C 0.449 174.619 174.600 -0.717 0.000 1.067 161 S CA -0.458 57.385 58.200 -0.596 0.000 1.099 161 S CB 0.063 63.023 63.200 -0.400 0.000 0.991 161 S HN 0.828 nan 8.310 nan 0.000 0.491 162 W N 3.628 124.840 121.300 -0.146 0.000 2.425 162 W HA -0.027 4.637 4.660 0.006 0.000 0.277 162 W C 2.373 178.857 176.519 -0.058 0.000 1.231 162 W CA 0.691 58.038 57.345 0.003 0.000 1.248 162 W CB -0.096 29.374 29.460 0.017 0.000 1.117 162 W HN 0.855 nan 8.180 nan 0.000 0.568 163 A N -0.098 122.790 122.820 0.114 0.000 2.067 163 A HA 0.009 4.334 4.320 0.009 0.000 0.219 163 A C 2.149 179.734 177.584 0.002 0.000 1.158 163 A CA 1.645 53.716 52.037 0.056 0.000 0.661 163 A CB -1.071 17.941 19.000 0.020 0.000 0.801 163 A HN 0.287 nan 8.150 nan 0.000 0.452 164 G N -1.161 107.590 108.800 -0.083 0.000 2.986 164 G HA2 0.419 4.384 3.960 0.009 0.000 0.213 164 G HA3 0.419 4.384 3.960 0.009 0.000 0.213 164 G C 0.642 175.499 174.900 -0.072 0.000 1.156 164 G CA 0.559 45.596 45.100 -0.104 0.000 0.763 164 G HN 0.722 nan 8.290 nan 0.000 0.547 165 A N 0.609 123.418 122.820 -0.018 0.000 2.445 165 A HA 0.417 4.742 4.320 0.009 0.000 0.242 165 A C -0.317 177.349 177.584 0.136 0.000 1.075 165 A CA -0.188 51.921 52.037 0.120 0.000 0.777 165 A CB 0.426 19.637 19.000 0.351 0.000 1.013 165 A HN 0.123 nan 8.150 nan 0.000 0.493 166 D N 2.041 122.531 120.400 0.151 0.000 2.380 166 D HA 0.332 4.977 4.640 0.009 0.000 0.230 166 D C 0.077 176.422 176.300 0.074 0.000 1.154 166 D CA -0.001 54.063 54.000 0.106 0.000 0.859 166 D CB 0.214 41.078 40.800 0.108 0.000 1.045 166 D HN 0.374 nan 8.370 nan 0.000 0.495 167 L N 3.038 124.279 121.223 0.031 0.000 2.872 167 L HA 0.081 4.426 4.340 0.009 0.000 0.245 167 L C 1.947 178.783 176.870 -0.056 0.000 1.211 167 L CA -0.152 54.656 54.840 -0.054 0.000 1.013 167 L CB 0.005 42.068 42.059 0.007 0.000 1.326 167 L HN 0.322 nan 8.230 nan 0.000 0.525 168 S N -0.622 115.065 115.700 -0.022 0.000 2.428 168 S HA -0.057 4.418 4.470 0.009 0.000 0.230 168 S C 1.863 176.456 174.600 -0.011 0.000 1.014 168 S CA 0.839 59.036 58.200 -0.006 0.000 0.957 168 S CB -0.103 63.106 63.200 0.015 0.000 0.784 168 S HN 0.560 nan 8.310 nan 0.000 0.499 169 G N 1.397 110.182 108.800 -0.024 0.000 2.220 169 G HA2 -0.359 3.606 3.960 0.009 0.000 0.269 169 G HA3 -0.359 3.606 3.960 0.009 0.000 0.269 169 G C 0.485 175.410 174.900 0.043 0.000 0.977 169 G CA 1.036 46.139 45.100 0.005 0.000 0.634 169 G HN 1.251 nan 8.290 nan 0.000 0.539 170 T N 0.000 114.576 114.554 0.036 0.000 3.816 170 T HA 0.000 4.355 4.350 0.009 0.000 0.228 170 T CA 0.000 62.123 62.100 0.039 0.000 1.349 170 T CB 0.000 68.886 68.868 0.030 0.000 0.612 170 T HN 0.000 nan 8.240 nan 0.000 0.658