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 1dpx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.643 176.600 0.071 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.116 0.000 1.064 2 V N 5.480 125.418 119.914 0.040 0.000 2.334 2 V HA 0.367 4.481 4.120 -0.010 0.000 0.267 2 V C -0.163 175.995 176.094 0.107 0.000 1.040 2 V CA -0.435 61.944 62.300 0.132 0.000 0.866 2 V CB -0.079 31.811 31.823 0.111 0.000 1.019 2 V HN 0.542 nan 8.190 nan 0.000 0.468 3 F N 2.776 122.770 119.950 0.074 0.000 2.450 3 F HA 0.524 5.055 4.527 0.006 0.000 0.339 3 F C 1.337 177.118 175.800 -0.032 0.000 1.146 3 F CA 0.574 58.566 58.000 -0.013 0.000 1.267 3 F CB 0.736 39.674 39.000 -0.104 0.000 1.178 3 F HN 0.532 nan 8.300 nan 0.000 0.585 4 G N 1.812 110.670 108.800 0.097 0.000 2.537 4 G HA2 0.212 4.166 3.960 -0.010 0.000 0.273 4 G HA3 0.212 4.166 3.960 -0.010 0.000 0.273 4 G C 0.777 175.574 174.900 -0.171 0.000 1.189 4 G CA -0.588 44.530 45.100 0.030 0.000 0.881 4 G HN 0.768 nan 8.290 nan 0.000 0.535 5 R N -0.173 120.220 120.500 -0.179 0.000 2.080 5 R HA -0.125 4.210 4.340 -0.010 0.000 0.236 5 R C 2.336 178.515 176.300 -0.202 0.000 1.137 5 R CA 2.139 58.029 56.100 -0.350 0.000 0.943 5 R CB -0.634 29.716 30.300 0.083 0.000 0.846 5 R HN 0.532 nan 8.270 nan 0.000 0.431 6 c N 0.565 119.130 118.600 -0.058 0.000 2.450 6 c HA -0.004 4.560 4.570 -0.010 0.000 0.279 6 c C 2.489 176.566 174.090 -0.021 0.000 1.335 6 c CA 0.556 56.871 56.329 -0.024 0.000 1.749 6 c CB -0.719 41.794 42.510 0.005 0.000 1.963 6 c HN 0.647 nan 8.230 nan 0.000 0.501 7 E N 0.676 120.877 120.200 0.002 0.000 2.051 7 E HA -0.243 4.101 4.350 -0.010 0.000 0.192 7 E C 2.036 178.724 176.600 0.147 0.000 0.991 7 E CA 1.153 57.607 56.400 0.090 0.000 0.799 7 E CB -0.157 29.616 29.700 0.122 0.000 0.748 7 E HN 0.511 nan 8.360 nan 0.000 0.449 8 L N 0.658 121.882 121.223 0.002 0.000 2.109 8 L HA 0.000 4.335 4.340 -0.010 0.000 0.207 8 L C 2.222 178.957 176.870 -0.225 0.000 1.086 8 L CA 1.971 56.630 54.840 -0.302 0.000 0.760 8 L CB -0.624 41.067 42.059 -0.613 0.000 0.910 8 L HN 0.162 nan 8.230 nan 0.000 0.437 9 A N -0.310 122.420 122.820 -0.150 0.000 1.908 9 A HA -0.138 4.176 4.320 -0.010 0.000 0.218 9 A C 2.446 179.999 177.584 -0.051 0.000 1.181 9 A CA 1.867 53.860 52.037 -0.074 0.000 0.627 9 A CB -1.171 17.817 19.000 -0.020 0.000 0.818 9 A HN 0.556 nan 8.150 nan 0.000 0.445 10 A N -0.384 122.417 122.820 -0.031 0.000 1.969 10 A HA 0.218 4.532 4.320 -0.010 0.000 0.218 10 A C 2.457 180.021 177.584 -0.034 0.000 1.169 10 A CA 1.910 53.935 52.037 -0.021 0.000 0.635 10 A CB -0.854 18.144 19.000 -0.003 0.000 0.810 10 A HN 0.997 nan 8.150 nan 0.000 0.445 11 A N -0.479 122.329 122.820 -0.021 0.000 1.873 11 A HA -0.071 4.243 4.320 -0.010 0.000 0.215 11 A C 2.242 179.829 177.584 0.004 0.000 1.186 11 A CA 1.688 53.728 52.037 0.005 0.000 0.616 11 A CB -0.521 18.508 19.000 0.048 0.000 0.823 11 A HN 0.504 nan 8.150 nan 0.000 0.442 12 M N -0.763 118.783 119.600 -0.090 0.000 2.117 12 M HA -0.168 4.306 4.480 -0.010 0.000 0.262 12 M C 2.291 178.520 176.300 -0.119 0.000 1.065 12 M CA 2.076 57.291 55.300 -0.141 0.000 1.114 12 M CB -0.281 32.201 32.600 -0.197 0.000 1.361 12 M HN 0.483 nan 8.290 nan 0.000 0.408 13 K N 0.465 120.816 120.400 -0.083 0.000 2.057 13 K HA -0.185 4.129 4.320 -0.010 0.000 0.206 13 K C 2.135 178.687 176.600 -0.079 0.000 1.050 13 K CA 1.298 57.548 56.287 -0.063 0.000 0.935 13 K CB -0.101 32.379 32.500 -0.032 0.000 0.715 13 K HN 0.175 nan 8.250 nan 0.000 0.439 14 R N -0.170 120.263 120.500 -0.112 0.000 2.120 14 R HA -0.147 4.188 4.340 -0.010 0.000 0.234 14 R C 1.062 177.220 176.300 -0.236 0.000 1.123 14 R CA 1.801 57.791 56.100 -0.184 0.000 0.975 14 R CB -0.203 29.949 30.300 -0.246 0.000 0.866 14 R HN 0.410 nan 8.270 nan 0.000 0.446 15 H N -1.400 117.598 119.070 -0.120 0.000 2.543 15 H HA 0.190 4.739 4.556 -0.012 0.000 0.269 15 H C 0.711 175.928 175.328 -0.185 0.000 1.005 15 H CA 0.488 56.446 56.048 -0.151 0.000 1.146 15 H CB 0.710 30.358 29.762 -0.190 0.000 1.353 15 H HN 0.574 nan 8.280 nan 0.000 0.595 16 G N 0.604 109.364 108.800 -0.067 0.000 2.160 16 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.244 16 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.244 16 G C 0.815 175.637 174.900 -0.130 0.000 1.022 16 G CA 0.328 45.390 45.100 -0.064 0.000 0.741 16 G HN 0.441 nan 8.290 nan 0.000 0.508 17 L N -0.306 120.760 121.223 -0.262 0.000 2.375 17 L HA 0.157 4.491 4.340 -0.010 0.000 0.215 17 L C 1.327 178.097 176.870 -0.167 0.000 1.108 17 L CA 0.249 54.797 54.840 -0.487 0.000 0.830 17 L CB -0.008 41.439 42.059 -1.020 0.000 0.959 17 L HN 0.258 nan 8.230 nan 0.000 0.457 18 D N 1.385 121.774 120.400 -0.019 0.000 2.412 18 D HA -0.079 4.555 4.640 -0.010 0.000 0.257 18 D C 0.458 176.860 176.300 0.171 0.000 1.217 18 D CA 0.541 54.614 54.000 0.122 0.000 0.897 18 D CB 0.159 41.007 40.800 0.080 0.000 1.132 18 D HN 0.087 nan 8.370 nan 0.000 0.493 19 N N 2.396 121.251 118.700 0.259 0.000 2.850 19 N HA -0.302 4.432 4.740 -0.010 0.000 0.249 19 N C -0.704 174.945 175.510 0.232 0.000 1.060 19 N CA 0.323 53.499 53.050 0.211 0.000 0.825 19 N CB -1.877 36.675 38.487 0.107 0.000 1.132 19 N HN 0.543 nan 8.380 nan 0.000 0.564 20 Y N 2.413 122.849 120.300 0.227 0.000 2.496 20 Y HA 0.105 4.650 4.550 -0.009 0.000 0.334 20 Y C 1.254 177.356 175.900 0.336 0.000 1.080 20 Y CA 0.357 58.571 58.100 0.190 0.000 1.355 20 Y CB 0.464 38.955 38.460 0.052 0.000 1.193 20 Y HN 0.033 nan 8.280 nan 0.000 0.523 21 R N 3.795 124.135 120.500 -0.267 0.000 3.758 21 R HA -0.205 4.129 4.340 -0.010 0.000 0.299 21 R C 0.972 177.273 176.300 0.002 0.000 1.182 21 R CA 0.965 57.030 56.100 -0.058 0.000 0.809 21 R CB -2.286 28.124 30.300 0.185 0.000 1.249 21 R HN 1.446 nan 8.270 nan 0.000 0.497 22 G N -1.487 107.292 108.800 -0.035 0.000 2.159 22 G HA2 -0.377 3.577 3.960 -0.010 0.000 0.256 22 G HA3 -0.377 3.577 3.960 -0.010 0.000 0.256 22 G C -0.214 174.567 174.900 -0.198 0.000 0.977 22 G CA 0.504 45.521 45.100 -0.138 0.000 0.652 22 G HN 0.375 nan 8.290 nan 0.000 0.531 23 Y N 2.240 122.614 120.300 0.123 0.000 2.367 23 Y HA 0.519 5.063 4.550 -0.010 0.000 0.342 23 Y C 1.262 177.283 175.900 0.202 0.000 0.979 23 Y CA -0.196 57.944 58.100 0.066 0.000 1.161 23 Y CB 1.196 39.545 38.460 -0.185 0.000 1.155 23 Y HN 0.376 nan 8.280 nan 0.000 0.503 24 S N 2.576 118.420 115.700 0.240 0.000 2.584 24 S HA -0.009 4.456 4.470 -0.010 0.000 0.270 24 S C 1.155 175.953 174.600 0.330 0.000 1.346 24 S CA -0.751 57.594 58.200 0.242 0.000 1.018 24 S CB 0.751 64.050 63.200 0.165 0.000 0.899 24 S HN 0.769 nan 8.310 nan 0.000 0.542 25 L N 2.665 124.064 121.223 0.293 0.000 2.081 25 L HA 0.047 4.381 4.340 -0.010 0.000 0.212 25 L C 2.404 179.437 176.870 0.272 0.000 1.080 25 L CA 2.477 57.497 54.840 0.301 0.000 0.754 25 L CB -1.494 40.666 42.059 0.169 0.000 0.893 25 L HN 1.003 nan 8.230 nan 0.000 0.433 26 G N -1.004 107.938 108.800 0.236 0.000 2.422 26 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.218 26 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.218 26 G C 1.494 176.525 174.900 0.217 0.000 1.146 26 G CA 0.764 46.025 45.100 0.269 0.000 0.769 26 G HN 0.476 nan 8.290 nan 0.000 0.547 27 N N 0.252 119.056 118.700 0.173 0.000 2.104 27 N HA -0.125 4.610 4.740 -0.010 0.000 0.190 27 N C 1.992 177.405 175.510 -0.161 0.000 1.024 27 N CA 1.290 54.392 53.050 0.087 0.000 0.853 27 N CB -0.291 38.203 38.487 0.011 0.000 1.008 27 N HN 0.597 nan 8.380 nan 0.000 0.424 28 W N 1.058 122.308 121.300 -0.083 0.000 2.418 28 W HA -0.018 4.636 4.660 -0.010 0.000 0.292 28 W C 2.357 178.739 176.519 -0.228 0.000 1.213 28 W CA 0.016 57.215 57.345 -0.243 0.000 1.283 28 W CB -0.668 28.658 29.460 -0.224 0.000 1.119 28 W HN -0.192 nan 8.180 nan 0.000 0.542 29 V N -0.370 119.586 119.914 0.069 0.000 2.358 29 V HA -0.334 3.780 4.120 -0.010 0.000 0.246 29 V C 2.194 178.111 176.094 -0.295 0.000 1.047 29 V CA 1.735 64.020 62.300 -0.026 0.000 1.035 29 V CB -1.191 30.673 31.823 0.070 0.000 0.658 29 V HN 0.428 nan 8.190 nan 0.000 0.452 30 c N 0.449 118.718 118.600 -0.552 0.000 2.432 30 c HA -0.130 4.434 4.570 -0.010 0.000 0.277 30 c C 3.100 176.865 174.090 -0.541 0.000 1.249 30 c CA 0.964 56.653 56.329 -1.068 0.000 1.725 30 c CB -1.217 40.931 42.510 -0.603 0.000 2.028 30 c HN 0.584 nan 8.230 nan 0.000 0.477 31 A N 0.384 123.068 122.820 -0.227 0.000 1.883 31 A HA 0.061 4.375 4.320 -0.010 0.000 0.217 31 A C 2.488 179.946 177.584 -0.210 0.000 1.186 31 A CA 2.374 54.318 52.037 -0.155 0.000 0.624 31 A CB -1.229 17.553 19.000 -0.363 0.000 0.822 31 A HN 0.884 nan 8.150 nan 0.000 0.444 32 A N -0.115 122.582 122.820 -0.205 0.000 1.933 32 A HA -0.153 4.161 4.320 -0.010 0.000 0.218 32 A C 2.050 179.484 177.584 -0.251 0.000 1.175 32 A CA 2.380 54.352 52.037 -0.108 0.000 0.628 32 A CB -0.415 18.608 19.000 0.039 0.000 0.814 32 A HN 0.516 nan 8.150 nan 0.000 0.444 33 K N -0.587 119.462 120.400 -0.584 0.000 2.032 33 K HA -0.118 4.196 4.320 -0.010 0.000 0.209 33 K C 1.231 177.341 176.600 -0.816 0.000 1.048 33 K CA 1.938 57.490 56.287 -1.226 0.000 0.927 33 K CB -0.585 30.888 32.500 -1.711 0.000 0.712 33 K HN 0.359 nan 8.250 nan 0.000 0.441 34 F N 1.038 120.786 119.950 -0.335 0.000 2.615 34 F HA 0.153 4.675 4.527 -0.008 0.000 0.297 34 F C 2.015 177.753 175.800 -0.104 0.000 1.124 34 F CA 0.455 58.344 58.000 -0.185 0.000 1.451 34 F CB -0.018 38.901 39.000 -0.134 0.000 1.103 34 F HN 0.077 nan 8.300 nan 0.000 0.569 35 E N -0.284 119.936 120.200 0.033 0.000 2.086 35 E HA -0.041 4.303 4.350 -0.010 0.000 0.190 35 E C 1.927 178.545 176.600 0.030 0.000 0.975 35 E CA 1.553 57.996 56.400 0.071 0.000 0.813 35 E CB -0.222 29.533 29.700 0.092 0.000 0.768 35 E HN 0.388 nan 8.360 nan 0.000 0.457 36 S N -0.713 114.969 115.700 -0.030 0.000 2.787 36 S HA 0.099 4.563 4.470 -0.010 0.000 0.255 36 S C 0.485 175.049 174.600 -0.060 0.000 1.051 36 S CA 0.140 58.333 58.200 -0.012 0.000 1.124 36 S CB 0.230 63.452 63.200 0.036 0.000 1.104 36 S HN 0.058 nan 8.310 nan 0.000 0.623 37 N N 1.242 119.814 118.700 -0.214 0.000 2.725 37 N HA -0.225 4.509 4.740 -0.010 0.000 0.249 37 N C -0.487 174.886 175.510 -0.228 0.000 1.103 37 N CA 0.941 53.782 53.050 -0.349 0.000 0.707 37 N CB -2.337 36.058 38.487 -0.153 0.000 1.043 37 N HN 0.597 nan 8.380 nan 0.000 0.553 38 F N -3.778 116.155 119.950 -0.028 0.000 2.988 38 F HA -0.254 4.266 4.527 -0.012 0.000 0.287 38 F C 0.746 176.611 175.800 0.108 0.000 0.781 38 F CA 0.567 58.580 58.000 0.021 0.000 1.221 38 F CB -2.139 36.898 39.000 0.061 0.000 1.392 38 F HN 0.381 nan 8.300 nan 0.000 0.425 39 N N 0.993 119.821 118.700 0.213 0.000 2.439 39 N HA 0.261 4.995 4.740 -0.010 0.000 0.249 39 N C 1.242 176.852 175.510 0.166 0.000 1.003 39 N CA 0.655 53.812 53.050 0.179 0.000 0.942 39 N CB 1.247 39.798 38.487 0.107 0.000 1.115 39 N HN 0.236 nan 8.380 nan 0.000 0.505 40 T N 0.826 115.503 114.554 0.204 0.000 2.929 40 T HA -0.147 4.197 4.350 -0.010 0.000 0.271 40 T C 0.997 175.775 174.700 0.131 0.000 1.085 40 T CA 1.231 63.433 62.100 0.171 0.000 1.125 40 T CB -0.062 68.928 68.868 0.203 0.000 0.874 40 T HN 0.579 nan 8.240 nan 0.000 0.494 41 Q N 0.931 120.799 119.800 0.113 0.000 2.365 41 Q HA 0.460 4.794 4.340 -0.010 0.000 0.203 41 Q C 0.803 176.855 176.000 0.086 0.000 0.929 41 Q CA -0.158 55.704 55.803 0.098 0.000 0.948 41 Q CB 0.070 28.854 28.738 0.077 0.000 1.043 41 Q HN 0.694 nan 8.270 nan 0.000 0.505 42 A N 1.969 124.835 122.820 0.078 0.000 2.520 42 A HA 0.253 4.567 4.320 -0.010 0.000 0.245 42 A C 0.407 178.002 177.584 0.019 0.000 1.072 42 A CA 0.284 52.349 52.037 0.047 0.000 0.761 42 A CB 0.089 19.117 19.000 0.046 0.000 1.004 42 A HN 0.230 nan 8.150 nan 0.000 0.499 43 T N 0.643 115.177 114.554 -0.034 0.000 2.916 43 T HA 0.677 5.021 4.350 -0.010 0.000 0.298 43 T C -0.986 173.631 174.700 -0.140 0.000 1.031 43 T CA -1.042 60.963 62.100 -0.159 0.000 0.993 43 T CB 1.397 70.153 68.868 -0.186 0.000 1.045 43 T HN 0.558 nan 8.240 nan 0.000 0.454 44 N N 1.503 120.093 118.700 -0.185 0.000 2.397 44 N HA 0.357 5.091 4.740 -0.010 0.000 0.291 44 N C -1.115 174.323 175.510 -0.119 0.000 1.065 44 N CA -0.756 52.231 53.050 -0.106 0.000 0.884 44 N CB 2.811 41.269 38.487 -0.049 0.000 1.551 44 N HN 0.566 nan 8.380 nan 0.000 0.487 45 R N 1.238 121.688 120.500 -0.083 0.000 2.438 45 R HA 0.230 4.564 4.340 -0.010 0.000 0.287 45 R C -0.322 175.957 176.300 -0.034 0.000 1.077 45 R CA 0.065 56.127 56.100 -0.063 0.000 1.034 45 R CB 0.141 30.416 30.300 -0.040 0.000 0.993 45 R HN 0.545 nan 8.270 nan 0.000 0.459 46 N N -0.025 118.661 118.700 -0.024 0.000 2.495 46 N HA 0.106 4.840 4.740 -0.010 0.000 0.280 46 N C 0.644 176.150 175.510 -0.006 0.000 1.168 46 N CA -0.070 52.976 53.050 -0.006 0.000 0.978 46 N CB 1.299 39.790 38.487 0.007 0.000 1.191 46 N HN 0.739 nan 8.380 nan 0.000 0.497 47 T N -2.589 111.965 114.554 -0.001 0.000 2.881 47 T HA -0.195 4.149 4.350 -0.010 0.000 0.270 47 T C 1.051 175.746 174.700 -0.007 0.000 1.068 47 T CA 1.304 63.403 62.100 -0.003 0.000 1.131 47 T CB -0.343 68.526 68.868 0.002 0.000 0.871 47 T HN 0.680 nan 8.240 nan 0.000 0.479 48 D N 0.998 121.393 120.400 -0.009 0.000 2.349 48 D HA 0.218 4.852 4.640 -0.010 0.000 0.224 48 D C 1.657 177.939 176.300 -0.031 0.000 1.029 48 D CA 0.598 54.586 54.000 -0.020 0.000 0.879 48 D CB -0.814 39.972 40.800 -0.024 0.000 0.906 48 D HN 0.639 nan 8.370 nan 0.000 0.528 49 G N -0.078 108.709 108.800 -0.023 0.000 2.175 49 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.244 49 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.244 49 G C 0.477 175.365 174.900 -0.020 0.000 0.982 49 G CA 0.456 45.542 45.100 -0.022 0.000 0.641 49 G HN 0.811 nan 8.290 nan 0.000 0.527 50 S N -0.536 115.150 115.700 -0.023 0.000 2.655 50 S HA 0.776 5.240 4.470 -0.010 0.000 0.265 50 S C 0.060 174.664 174.600 0.007 0.000 1.240 50 S CA 0.614 58.811 58.200 -0.004 0.000 0.986 50 S CB 1.975 65.162 63.200 -0.022 0.000 0.985 50 S HN 0.703 nan 8.310 nan 0.000 0.562 51 T N 0.981 115.559 114.554 0.040 0.000 2.900 51 T HA 0.511 4.855 4.350 -0.010 0.000 0.295 51 T C -1.628 173.000 174.700 -0.121 0.000 1.044 51 T CA -0.675 61.361 62.100 -0.107 0.000 0.995 51 T CB 1.482 70.208 68.868 -0.237 0.000 1.072 51 T HN 0.598 nan 8.240 nan 0.000 0.473 52 D N 1.145 121.405 120.400 -0.232 0.000 2.168 52 D HA 0.488 5.122 4.640 -0.010 0.000 0.246 52 D C -1.032 175.090 176.300 -0.297 0.000 1.050 52 D CA 0.012 53.958 54.000 -0.090 0.000 0.857 52 D CB 0.936 41.740 40.800 0.007 0.000 1.169 52 D HN 0.392 nan 8.370 nan 0.000 0.453 53 Y N 0.387 120.746 120.300 0.098 0.000 2.425 53 Y HA 0.541 5.084 4.550 -0.012 0.000 0.344 53 Y C 1.081 177.033 175.900 0.087 0.000 0.969 53 Y CA -0.457 57.693 58.100 0.083 0.000 1.052 53 Y CB 2.181 40.686 38.460 0.074 0.000 1.215 53 Y HN 0.623 nan 8.280 nan 0.000 0.451 54 G N 1.672 110.597 108.800 0.209 0.000 2.681 54 G HA2 -0.306 3.649 3.960 -0.010 0.000 0.220 54 G HA3 -0.306 3.649 3.960 -0.010 0.000 0.220 54 G C 0.492 175.461 174.900 0.114 0.000 1.353 54 G CA -0.044 45.149 45.100 0.154 0.000 0.872 54 G HN 0.833 nan 8.290 nan 0.000 0.557 55 I N -0.228 120.392 120.570 0.083 0.000 2.335 55 I HA 0.027 4.191 4.170 -0.010 0.000 0.251 55 I C 1.952 178.091 176.117 0.037 0.000 1.129 55 I CA 1.900 63.229 61.300 0.048 0.000 1.402 55 I CB -0.111 37.873 38.000 -0.027 0.000 1.069 55 I HN 0.386 nan 8.210 nan 0.000 0.424 56 L N 0.589 121.857 121.223 0.075 0.000 2.965 56 L HA 0.237 4.571 4.340 -0.010 0.000 0.254 56 L C -0.017 177.050 176.870 0.330 0.000 1.220 56 L CA -0.232 54.685 54.840 0.128 0.000 1.023 56 L CB 0.069 42.180 42.059 0.088 0.000 1.355 56 L HN 0.138 nan 8.230 nan 0.000 0.545 57 Q N 1.207 121.145 119.800 0.230 0.000 2.437 57 Q HA -0.189 4.145 4.340 -0.010 0.000 0.354 57 Q C -0.164 175.995 176.000 0.265 0.000 1.402 57 Q CA 1.028 56.964 55.803 0.222 0.000 1.020 57 Q CB -1.498 27.357 28.738 0.194 0.000 1.220 57 Q HN 0.515 nan 8.270 nan 0.000 0.368 58 I N 1.100 121.834 120.570 0.273 0.000 2.496 58 I HA 0.073 4.237 4.170 -0.010 0.000 0.285 58 I C 1.257 177.574 176.117 0.333 0.000 1.080 58 I CA 0.024 61.475 61.300 0.251 0.000 1.404 58 I CB 0.613 38.736 38.000 0.206 0.000 1.403 58 I HN 0.196 nan 8.210 nan 0.000 0.539 59 N N 3.622 122.546 118.700 0.374 0.000 2.518 59 N HA 0.047 4.781 4.740 -0.010 0.000 0.283 59 N C 0.930 176.647 175.510 0.345 0.000 1.119 59 N CA -0.173 53.087 53.050 0.350 0.000 0.983 59 N CB 1.374 40.048 38.487 0.311 0.000 1.139 59 N HN 0.696 nan 8.380 nan 0.000 0.465 60 S N 2.998 118.854 115.700 0.261 0.000 2.522 60 S HA -0.066 4.398 4.470 -0.010 0.000 0.227 60 S C 1.713 176.293 174.600 -0.033 0.000 0.986 60 S CA 0.232 58.523 58.200 0.153 0.000 0.929 60 S CB 0.016 63.347 63.200 0.217 0.000 0.769 60 S HN 0.697 nan 8.310 nan 0.000 0.529 61 R N -0.185 120.240 120.500 -0.125 0.000 2.092 61 R HA 0.011 4.345 4.340 -0.010 0.000 0.231 61 R C 1.181 177.026 176.300 -0.758 0.000 1.119 61 R CA 1.761 57.580 56.100 -0.468 0.000 0.970 61 R CB -0.127 29.825 30.300 -0.579 0.000 0.864 61 R HN 0.624 nan 8.270 nan 0.000 0.440 62 W N -2.889 118.203 121.300 -0.346 0.000 3.097 62 W HA 0.247 4.901 4.660 -0.011 0.000 0.245 62 W C 1.140 177.201 176.519 -0.764 0.000 1.120 62 W CA -0.753 56.150 57.345 -0.736 0.000 1.468 62 W CB -0.040 28.586 29.460 -1.389 0.000 0.851 62 W HN -0.001 nan 8.180 nan 0.000 0.692 63 W N -0.096 121.321 121.300 0.196 0.000 2.735 63 W HA 0.238 4.892 4.660 -0.010 0.000 0.264 63 W C 0.848 177.399 176.519 0.054 0.000 1.233 63 W CA 0.063 57.478 57.345 0.117 0.000 1.408 63 W CB -0.167 29.353 29.460 0.099 0.000 1.038 63 W HN -0.314 nan 8.180 nan 0.000 0.603 64 c N -0.582 118.142 118.600 0.207 0.000 3.044 64 c HA 0.689 5.253 4.570 -0.010 0.000 0.315 64 c C -0.538 173.551 174.090 -0.002 0.000 1.320 64 c CA -1.324 55.052 56.329 0.078 0.000 1.582 64 c CB 0.974 43.498 42.510 0.023 0.000 2.039 64 c HN 0.169 nan 8.230 nan 0.000 0.466 65 N N 0.706 119.378 118.700 -0.046 0.000 2.419 65 N HA 0.481 5.215 4.740 -0.010 0.000 0.277 65 N C -0.003 175.447 175.510 -0.100 0.000 1.006 65 N CA -0.104 52.910 53.050 -0.059 0.000 0.923 65 N CB 1.075 39.535 38.487 -0.045 0.000 1.140 65 N HN 0.859 nan 8.380 nan 0.000 0.488 66 D N 2.063 122.421 120.400 -0.070 0.000 2.469 66 D HA 0.191 4.825 4.640 -0.010 0.000 0.213 66 D C 1.084 177.376 176.300 -0.014 0.000 1.135 66 D CA 0.195 54.160 54.000 -0.060 0.000 0.834 66 D CB -0.354 40.453 40.800 0.012 0.000 1.009 66 D HN 0.693 nan 8.370 nan 0.000 0.507 67 G N 2.105 110.892 108.800 -0.022 0.000 2.196 67 G HA2 -0.394 3.561 3.960 -0.010 0.000 0.268 67 G HA3 -0.394 3.561 3.960 -0.010 0.000 0.268 67 G C 0.849 175.744 174.900 -0.009 0.000 0.975 67 G CA 0.639 45.729 45.100 -0.017 0.000 0.648 67 G HN 0.675 nan 8.290 nan 0.000 0.538 68 R N -1.126 119.375 120.500 0.002 0.000 2.615 68 R HA 0.421 4.755 4.340 -0.010 0.000 0.448 68 R C -0.381 175.915 176.300 -0.007 0.000 1.009 68 R CA 0.209 56.311 56.100 0.002 0.000 1.111 68 R CB 0.013 30.325 30.300 0.021 0.000 1.461 68 R HN 0.139 nan 8.270 nan 0.000 0.587 69 T N 2.768 117.307 114.554 -0.026 0.000 3.155 69 T HA 0.335 4.679 4.350 -0.010 0.000 0.384 69 T C -2.654 171.994 174.700 -0.087 0.000 1.351 69 T CA -1.543 60.525 62.100 -0.054 0.000 1.198 69 T CB 1.512 70.346 68.868 -0.058 0.000 1.106 69 T HN 0.029 nan 8.240 nan 0.000 0.564 70 P HA 0.268 nan 4.420 nan 0.000 0.264 70 P C 1.102 178.331 177.300 -0.119 0.000 1.193 70 P CA 0.965 64.016 63.100 -0.083 0.000 0.763 70 P CB 0.328 31.989 31.700 -0.064 0.000 0.810 71 G N 1.573 110.300 108.800 -0.123 0.000 2.157 71 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.239 71 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.239 71 G C 0.432 175.194 174.900 -0.230 0.000 0.982 71 G CA -0.182 44.825 45.100 -0.156 0.000 0.650 71 G HN 0.583 nan 8.290 nan 0.000 0.527 72 S N 0.739 116.309 115.700 -0.217 0.000 2.580 72 S HA 0.670 5.134 4.470 -0.010 0.000 0.274 72 S C 0.765 175.240 174.600 -0.208 0.000 1.329 72 S CA -0.469 57.571 58.200 -0.266 0.000 1.036 72 S CB 0.857 63.941 63.200 -0.193 0.000 0.919 72 S HN 0.436 nan 8.310 nan 0.000 0.515 73 R N 2.046 122.394 120.500 -0.253 0.000 2.758 73 R HA 0.420 4.754 4.340 -0.010 0.000 0.265 73 R C -0.390 175.845 176.300 -0.107 0.000 1.016 73 R CA -0.753 55.263 56.100 -0.140 0.000 1.040 73 R CB 0.360 30.610 30.300 -0.083 0.000 1.152 73 R HN 0.540 nan 8.270 nan 0.000 0.503 74 N N 1.499 120.171 118.700 -0.046 0.000 2.733 74 N HA 0.155 4.890 4.740 -0.010 0.000 0.271 74 N C 0.286 175.828 175.510 0.053 0.000 1.720 74 N CA -0.040 53.015 53.050 0.008 0.000 0.803 74 N CB 0.112 38.598 38.487 -0.001 0.000 1.208 74 N HN 0.528 nan 8.380 nan 0.000 0.498 75 L N -0.599 120.667 121.223 0.071 0.000 2.275 75 L HA -0.031 4.303 4.340 -0.010 0.000 0.215 75 L C 1.342 178.361 176.870 0.248 0.000 1.119 75 L CA 0.782 55.711 54.840 0.147 0.000 0.790 75 L CB -0.115 41.995 42.059 0.084 0.000 0.919 75 L HN 0.457 nan 8.230 nan 0.000 0.443 76 c N -0.083 118.688 118.600 0.284 0.000 2.626 76 c HA 0.120 4.684 4.570 -0.010 0.000 0.266 76 c C 0.886 175.037 174.090 0.102 0.000 1.317 76 c CA -0.736 55.708 56.329 0.192 0.000 1.716 76 c CB -1.478 41.141 42.510 0.181 0.000 1.819 76 c HN 0.596 nan 8.230 nan 0.000 0.578 77 N N 0.843 119.595 118.700 0.087 0.000 2.696 77 N HA -0.206 4.528 4.740 -0.010 0.000 0.256 77 N C -0.815 174.712 175.510 0.027 0.000 1.031 77 N CA 0.888 53.966 53.050 0.046 0.000 0.730 77 N CB -0.863 37.647 38.487 0.038 0.000 0.894 77 N HN 0.560 nan 8.380 nan 0.000 0.544 78 I N -0.451 120.133 120.570 0.023 0.000 2.752 78 I HA 0.410 4.574 4.170 -0.010 0.000 0.295 78 I C -2.456 173.645 176.117 -0.028 0.000 1.219 78 I CA -2.047 59.252 61.300 -0.002 0.000 1.030 78 I CB 2.330 40.333 38.000 0.005 0.000 1.259 78 I HN -0.181 nan 8.210 nan 0.000 0.423 79 P HA 0.140 nan 4.420 nan 0.000 0.268 79 P C 0.412 177.622 177.300 -0.150 0.000 1.205 79 P CA -0.099 62.949 63.100 -0.086 0.000 0.771 79 P CB 0.436 32.095 31.700 -0.069 0.000 0.858 80 c N 1.178 119.609 118.600 -0.282 0.000 2.419 80 c HA -0.124 4.440 4.570 -0.010 0.000 0.281 80 c C 2.722 176.540 174.090 -0.455 0.000 1.336 80 c CA 1.653 57.654 56.329 -0.547 0.000 1.770 80 c CB -1.782 39.950 42.510 -1.296 0.000 1.929 80 c HN 0.695 nan 8.230 nan 0.000 0.509 81 S N 1.804 117.339 115.700 -0.276 0.000 2.419 81 S HA -0.084 4.380 4.470 -0.010 0.000 0.233 81 S C 1.846 176.417 174.600 -0.048 0.000 1.016 81 S CA 1.303 59.439 58.200 -0.106 0.000 0.974 81 S CB -0.435 62.730 63.200 -0.057 0.000 0.786 81 S HN 0.627 nan 8.310 nan 0.000 0.492 82 A N 1.283 124.068 122.820 -0.059 0.000 2.172 82 A HA 0.330 4.644 4.320 -0.010 0.000 0.216 82 A C 1.968 179.546 177.584 -0.011 0.000 1.154 82 A CA 0.646 52.666 52.037 -0.027 0.000 0.701 82 A CB -0.639 18.343 19.000 -0.031 0.000 0.789 82 A HN 0.603 nan 8.150 nan 0.000 0.465 83 L N -0.848 120.370 121.223 -0.007 0.000 2.591 83 L HA 0.158 4.492 4.340 -0.010 0.000 0.228 83 L C 1.164 178.083 176.870 0.081 0.000 1.133 83 L CA 0.102 54.964 54.840 0.037 0.000 0.880 83 L CB -0.088 42.011 42.059 0.067 0.000 1.033 83 L HN 0.349 nan 8.230 nan 0.000 0.450 84 L N -1.084 120.186 121.223 0.079 0.000 2.693 84 L HA 0.164 4.498 4.340 -0.010 0.000 0.235 84 L C 1.195 178.116 176.870 0.085 0.000 1.127 84 L CA -0.211 54.691 54.840 0.104 0.000 0.914 84 L CB 0.109 42.240 42.059 0.121 0.000 1.193 84 L HN 0.203 nan 8.230 nan 0.000 0.502 85 S N -0.387 115.352 115.700 0.065 0.000 2.576 85 S HA -0.001 4.463 4.470 -0.010 0.000 0.272 85 S C 1.434 176.089 174.600 0.093 0.000 1.352 85 S CA -0.015 58.221 58.200 0.060 0.000 1.021 85 S CB 1.187 64.410 63.200 0.039 0.000 0.887 85 S HN 0.334 nan 8.310 nan 0.000 0.542 86 S N -0.582 115.166 115.700 0.081 0.000 2.447 86 S HA -0.081 4.383 4.470 -0.010 0.000 0.233 86 S C 0.438 175.136 174.600 0.163 0.000 1.006 86 S CA 0.650 58.910 58.200 0.100 0.000 0.957 86 S CB -0.526 62.685 63.200 0.018 0.000 0.773 86 S HN 0.844 nan 8.310 nan 0.000 0.507 87 D N 2.006 122.475 120.400 0.116 0.000 2.295 87 D HA 0.172 4.806 4.640 -0.010 0.000 0.248 87 D C 0.997 177.337 176.300 0.066 0.000 1.154 87 D CA -0.682 53.388 54.000 0.118 0.000 0.857 87 D CB 0.883 41.725 40.800 0.072 0.000 1.117 87 D HN 0.456 nan 8.370 nan 0.000 0.468 88 I N 1.031 121.623 120.570 0.037 0.000 3.646 88 I HA -0.005 4.159 4.170 -0.010 0.000 0.301 88 I C 1.151 177.077 176.117 -0.318 0.000 1.276 88 I CA -0.219 61.005 61.300 -0.126 0.000 1.254 88 I CB -0.196 37.677 38.000 -0.213 0.000 1.020 88 I HN 0.095 nan 8.210 nan 0.000 0.473 89 T N 1.952 116.297 114.554 -0.349 0.000 2.635 89 T HA -0.239 4.105 4.350 -0.010 0.000 0.267 89 T C 2.144 176.668 174.700 -0.292 0.000 1.040 89 T CA 2.198 64.016 62.100 -0.471 0.000 1.156 89 T CB -0.286 68.469 68.868 -0.188 0.000 0.863 89 T HN 0.659 nan 8.240 nan 0.000 0.430 90 A N 1.040 123.762 122.820 -0.163 0.000 1.902 90 A HA -0.074 4.240 4.320 -0.010 0.000 0.217 90 A C 2.642 180.155 177.584 -0.118 0.000 1.181 90 A CA 1.928 53.899 52.037 -0.111 0.000 0.623 90 A CB -0.859 18.106 19.000 -0.059 0.000 0.818 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.523 115.103 115.700 -0.123 0.000 2.368 91 S HA -0.125 4.339 4.470 -0.010 0.000 0.225 91 S C 1.907 176.400 174.600 -0.179 0.000 1.030 91 S CA 1.451 59.589 58.200 -0.104 0.000 0.999 91 S CB -0.396 62.756 63.200 -0.081 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.508 122.249 119.914 -0.290 0.000 2.358 92 V HA -0.200 3.914 4.120 -0.010 0.000 0.246 92 V C 1.872 177.758 176.094 -0.347 0.000 1.047 92 V CA 1.706 63.776 62.300 -0.384 0.000 1.035 92 V CB -0.947 30.586 31.823 -0.484 0.000 0.658 92 V HN 0.504 nan 8.190 nan 0.000 0.452 93 N N -0.855 117.683 118.700 -0.272 0.000 2.104 93 N HA -0.238 4.496 4.740 -0.010 0.000 0.190 93 N C 1.920 177.326 175.510 -0.172 0.000 1.024 93 N CA 1.614 54.539 53.050 -0.209 0.000 0.853 93 N CB -0.299 38.108 38.487 -0.134 0.000 1.008 93 N HN 0.517 nan 8.380 nan 0.000 0.424 94 c N 0.777 119.294 118.600 -0.138 0.000 2.466 94 c HA 0.125 4.689 4.570 -0.010 0.000 0.278 94 c C 2.880 176.856 174.090 -0.190 0.000 1.288 94 c CA 0.813 57.072 56.329 -0.116 0.000 1.722 94 c CB -1.156 41.325 42.510 -0.048 0.000 2.017 94 c HN 0.476 nan 8.230 nan 0.000 0.488 95 A N 0.369 123.108 122.820 -0.136 0.000 1.978 95 A HA -0.196 4.118 4.320 -0.010 0.000 0.220 95 A C 2.173 179.728 177.584 -0.048 0.000 1.170 95 A CA 1.857 53.901 52.037 0.013 0.000 0.636 95 A CB -0.569 18.425 19.000 -0.011 0.000 0.810 95 A HN 0.772 nan 8.150 nan 0.000 0.448 96 K N -0.175 120.061 120.400 -0.274 0.000 2.097 96 K HA -0.145 4.169 4.320 -0.010 0.000 0.206 96 K C 2.037 178.632 176.600 -0.008 0.000 1.049 96 K CA 1.674 57.773 56.287 -0.313 0.000 0.933 96 K CB -0.158 31.949 32.500 -0.655 0.000 0.717 96 K HN 0.456 nan 8.250 nan 0.000 0.442 97 K N 0.696 121.038 120.400 -0.097 0.000 2.057 97 K HA -0.071 4.243 4.320 -0.010 0.000 0.206 97 K C 2.109 178.577 176.600 -0.221 0.000 1.050 97 K CA 1.171 57.416 56.287 -0.069 0.000 0.935 97 K CB -0.131 32.343 32.500 -0.042 0.000 0.715 97 K HN 0.086 nan 8.250 nan 0.000 0.439 98 I N 0.491 120.728 120.570 -0.555 0.000 2.163 98 I HA -0.264 3.900 4.170 -0.010 0.000 0.243 98 I C 2.303 178.246 176.117 -0.290 0.000 1.085 98 I CA 1.014 61.822 61.300 -0.820 0.000 1.347 98 I CB -0.286 37.038 38.000 -1.128 0.000 1.044 98 I HN -0.016 nan 8.210 nan 0.000 0.408 99 V N -0.142 119.782 119.914 0.018 0.000 2.913 99 V HA -0.169 3.945 4.120 -0.010 0.000 0.260 99 V C 2.013 178.200 176.094 0.156 0.000 1.098 99 V CA 1.898 64.303 62.300 0.175 0.000 1.121 99 V CB -0.120 31.983 31.823 0.465 0.000 0.714 99 V HN 0.368 nan 8.190 nan 0.000 0.487 100 S N -0.672 115.111 115.700 0.139 0.000 2.575 100 S HA 0.001 4.465 4.470 -0.010 0.000 0.215 100 S C 1.316 175.960 174.600 0.073 0.000 0.966 100 S CA 0.571 58.843 58.200 0.121 0.000 0.911 100 S CB -0.009 63.281 63.200 0.151 0.000 0.780 100 S HN 0.715 nan 8.310 nan 0.000 0.514 101 D N 0.803 121.233 120.400 0.050 0.000 2.347 101 D HA 0.135 4.770 4.640 -0.010 0.000 0.215 101 D C 1.454 177.765 176.300 0.018 0.000 0.976 101 D CA 1.111 55.145 54.000 0.056 0.000 0.884 101 D CB 0.029 40.894 40.800 0.108 0.000 0.915 101 D HN 0.453 nan 8.370 nan 0.000 0.526 102 G N -0.448 108.362 108.800 0.017 0.000 3.345 102 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.199 102 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.199 102 G C 0.743 175.655 174.900 0.020 0.000 1.057 102 G CA -0.229 44.878 45.100 0.012 0.000 0.865 102 G HN 0.171 nan 8.290 nan 0.000 0.449 103 N N 1.971 120.676 118.700 0.008 0.000 2.238 103 N HA 0.397 5.131 4.740 -0.010 0.000 0.222 103 N C 1.446 176.974 175.510 0.031 0.000 1.133 103 N CA 1.233 54.297 53.050 0.024 0.000 0.854 103 N CB 1.003 39.494 38.487 0.006 0.000 1.041 103 N HN 1.162 nan 8.380 nan 0.000 0.510 104 G N 1.930 110.753 108.800 0.039 0.000 2.582 104 G HA2 -0.359 3.595 3.960 -0.010 0.000 0.288 104 G HA3 -0.359 3.595 3.960 -0.010 0.000 0.288 104 G C 0.825 175.586 174.900 -0.231 0.000 1.247 104 G CA 0.378 45.499 45.100 0.035 0.000 0.972 104 G HN 0.285 nan 8.290 nan 0.000 0.557 105 M N 1.621 120.776 119.600 -0.742 0.000 2.659 105 M HA 0.045 4.519 4.480 -0.010 0.000 0.243 105 M C 1.949 178.050 176.300 -0.331 0.000 1.111 105 M CA 0.460 55.179 55.300 -0.969 0.000 1.070 105 M CB -0.318 30.739 32.600 -2.571 0.000 1.525 105 M HN 0.464 nan 8.290 nan 0.000 0.517 106 N N 1.019 119.706 118.700 -0.022 0.000 2.520 106 N HA -0.067 4.667 4.740 -0.010 0.000 0.185 106 N C 1.638 177.215 175.510 0.112 0.000 1.068 106 N CA 0.973 54.172 53.050 0.249 0.000 0.911 106 N CB -0.008 38.611 38.487 0.220 0.000 0.961 106 N HN 0.358 nan 8.380 nan 0.000 0.446 107 A N 0.634 123.420 122.820 -0.058 0.000 1.978 107 A HA -0.124 4.190 4.320 -0.010 0.000 0.220 107 A C 0.768 178.191 177.584 -0.268 0.000 1.170 107 A CA 0.635 52.519 52.037 -0.255 0.000 0.636 107 A CB -0.291 18.349 19.000 -0.601 0.000 0.810 107 A HN 0.311 nan 8.150 nan 0.000 0.448 108 W N 0.362 121.656 121.300 -0.010 0.000 2.357 108 W HA 0.367 5.022 4.660 -0.010 0.000 0.317 108 W C 0.687 177.285 176.519 0.132 0.000 1.101 108 W CA -0.795 56.581 57.345 0.052 0.000 1.380 108 W CB 0.865 30.335 29.460 0.016 0.000 1.266 108 W HN 0.002 nan 8.180 nan 0.000 0.419 109 V N 3.799 123.856 119.914 0.239 0.000 2.392 109 V HA -0.342 3.772 4.120 -0.010 0.000 0.249 109 V C 2.306 178.503 176.094 0.173 0.000 1.059 109 V CA 2.638 65.044 62.300 0.176 0.000 1.051 109 V CB -0.946 30.941 31.823 0.107 0.000 0.658 109 V HN 0.697 nan 8.190 nan 0.000 0.455 110 A N -1.125 121.814 122.820 0.199 0.000 1.933 110 A HA -0.268 4.046 4.320 -0.010 0.000 0.218 110 A C 1.935 179.610 177.584 0.151 0.000 1.175 110 A CA 1.785 53.905 52.037 0.137 0.000 0.628 110 A CB -0.820 18.279 19.000 0.166 0.000 0.814 110 A HN 0.757 nan 8.150 nan 0.000 0.444 111 W N 0.644 121.991 121.300 0.078 0.000 2.355 111 W HA -0.175 4.478 4.660 -0.011 0.000 0.309 111 W C 2.388 178.917 176.519 0.016 0.000 1.206 111 W CA 2.001 59.354 57.345 0.013 0.000 1.284 111 W CB -0.196 29.233 29.460 -0.053 0.000 1.145 111 W HN 0.292 nan 8.180 nan 0.000 0.502 112 R N 0.268 120.876 120.500 0.180 0.000 2.081 112 R HA -0.188 4.146 4.340 -0.010 0.000 0.235 112 R C 1.793 177.970 176.300 -0.204 0.000 1.131 112 R CA 1.989 58.037 56.100 -0.087 0.000 0.960 112 R CB -0.599 29.790 30.300 0.150 0.000 0.856 112 R HN 0.151 nan 8.270 nan 0.000 0.436 113 N N -0.042 118.593 118.700 -0.108 0.000 2.416 113 N HA -0.033 4.701 4.740 -0.010 0.000 0.177 113 N C 0.975 176.365 175.510 -0.200 0.000 1.036 113 N CA 0.909 53.879 53.050 -0.133 0.000 0.901 113 N CB 0.250 38.686 38.487 -0.084 0.000 0.976 113 N HN 0.306 nan 8.380 nan 0.000 0.444 114 R N -1.679 118.673 120.500 -0.247 0.000 2.469 114 R HA 0.319 4.653 4.340 -0.010 0.000 0.250 114 R C 0.946 177.131 176.300 -0.191 0.000 0.909 114 R CA 0.045 55.963 56.100 -0.303 0.000 1.050 114 R CB 0.540 30.485 30.300 -0.592 0.000 1.256 114 R HN 0.128 nan 8.270 nan 0.000 0.550 115 c N 0.416 118.831 118.600 -0.310 0.000 2.553 115 c HA 0.187 4.751 4.570 -0.010 0.000 0.447 115 c C 0.977 174.743 174.090 -0.541 0.000 1.351 115 c CA -0.496 55.650 56.329 -0.306 0.000 2.354 115 c CB 0.145 42.457 42.510 -0.329 0.000 2.905 115 c HN 0.250 nan 8.230 nan 0.000 0.554 116 K N 1.340 121.100 120.400 -1.067 0.000 2.491 116 K HA 0.291 4.605 4.320 -0.010 0.000 0.279 116 K C 1.174 177.547 176.600 -0.379 0.000 1.026 116 K CA 1.291 56.980 56.287 -0.998 0.000 1.070 116 K CB -0.222 31.573 32.500 -1.174 0.000 0.887 116 K HN 0.650 nan 8.250 nan 0.000 0.481 117 G N 2.491 111.185 108.800 -0.177 0.000 2.179 117 G HA2 -0.317 3.638 3.960 -0.010 0.000 0.260 117 G HA3 -0.317 3.638 3.960 -0.010 0.000 0.260 117 G C 0.231 175.107 174.900 -0.039 0.000 0.977 117 G CA 0.729 45.785 45.100 -0.073 0.000 0.641 117 G HN 0.856 nan 8.290 nan 0.000 0.533 118 T N -2.191 112.343 114.554 -0.034 0.000 2.862 118 T HA 0.525 4.869 4.350 -0.010 0.000 0.276 118 T C 0.086 174.825 174.700 0.064 0.000 0.974 118 T CA 0.297 62.408 62.100 0.020 0.000 0.966 118 T CB 1.799 70.699 68.868 0.054 0.000 1.072 118 T HN 0.104 nan 8.240 nan 0.000 0.538 119 D N 1.069 121.507 120.400 0.063 0.000 2.545 119 D HA 0.096 4.731 4.640 -0.010 0.000 0.227 119 D C 1.553 177.922 176.300 0.114 0.000 1.150 119 D CA -0.345 53.691 54.000 0.060 0.000 1.046 119 D CB -0.496 40.312 40.800 0.013 0.000 1.098 119 D HN 0.514 nan 8.370 nan 0.000 0.502 120 V N 1.093 121.125 119.914 0.196 0.000 2.913 120 V HA -0.143 3.971 4.120 -0.010 0.000 0.260 120 V C 2.014 178.293 176.094 0.308 0.000 1.098 120 V CA 0.926 63.444 62.300 0.364 0.000 1.121 120 V CB -0.411 31.615 31.823 0.338 0.000 0.714 120 V HN 0.411 nan 8.190 nan 0.000 0.487 121 Q N 1.285 121.185 119.800 0.166 0.000 2.226 121 Q HA -0.176 4.158 4.340 -0.010 0.000 0.204 121 Q C 2.208 178.248 176.000 0.067 0.000 0.975 121 Q CA 1.997 57.873 55.803 0.121 0.000 0.866 121 Q CB -0.344 28.439 28.738 0.075 0.000 0.915 121 Q HN 0.749 nan 8.270 nan 0.000 0.440 122 A N -0.154 122.650 122.820 -0.026 0.000 1.986 122 A HA -0.197 4.117 4.320 -0.010 0.000 0.220 122 A C 1.614 179.066 177.584 -0.219 0.000 1.171 122 A CA 1.373 53.303 52.037 -0.179 0.000 0.640 122 A CB -1.267 17.538 19.000 -0.326 0.000 0.811 122 A HN 0.594 nan 8.150 nan 0.000 0.451 123 W N 0.092 121.428 121.300 0.060 0.000 2.525 123 W HA 0.054 4.707 4.660 -0.012 0.000 0.259 123 W C 1.603 178.152 176.519 0.049 0.000 1.253 123 W CA 0.835 58.219 57.345 0.066 0.000 1.262 123 W CB -0.179 29.330 29.460 0.082 0.000 1.122 123 W HN 0.511 nan 8.180 nan 0.000 0.607 124 I N -1.849 118.838 120.570 0.195 0.000 3.974 124 I HA 0.369 4.533 4.170 -0.010 0.000 0.334 124 I C 0.874 177.030 176.117 0.066 0.000 1.437 124 I CA -0.721 60.654 61.300 0.126 0.000 1.113 124 I CB -0.338 37.733 38.000 0.120 0.000 1.063 124 I HN -0.343 nan 8.210 nan 0.000 0.400 125 R N 2.165 122.687 120.500 0.036 0.000 2.522 125 R HA 0.342 4.676 4.340 -0.010 0.000 0.284 125 R C 1.350 177.655 176.300 0.009 0.000 1.032 125 R CA 1.641 57.745 56.100 0.006 0.000 1.049 125 R CB 0.332 30.613 30.300 -0.031 0.000 0.956 125 R HN 0.555 nan 8.270 nan 0.000 0.422 126 G N 2.536 111.341 108.800 0.009 0.000 2.205 126 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.261 126 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.261 126 G C 0.031 174.939 174.900 0.013 0.000 0.980 126 G CA 0.207 45.312 45.100 0.008 0.000 0.632 126 G HN 0.695 nan 8.290 nan 0.000 0.533 127 c N 0.531 119.143 118.600 0.020 0.000 2.527 127 c HA 0.643 5.208 4.570 -0.010 0.000 0.396 127 c C 1.089 175.188 174.090 0.015 0.000 1.289 127 c CA -0.573 55.768 56.329 0.019 0.000 2.047 127 c CB 0.858 43.383 42.510 0.025 0.000 2.568 127 c HN 0.570 nan 8.230 nan 0.000 0.573 128 R N 2.811 123.317 120.500 0.010 0.000 2.408 128 R HA 0.724 5.058 4.340 -0.010 0.000 0.308 128 R C -0.903 175.400 176.300 0.005 0.000 1.210 128 R CA 0.345 56.450 56.100 0.007 0.000 1.115 128 R CB -0.485 29.817 30.300 0.004 0.000 1.127 128 R HN 0.840 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502