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 1hf4_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 0.000 176.616 176.600 0.026 0.000 0.988 1 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 2 V N 5.050 124.959 119.914 -0.008 0.000 2.311 2 V HA 0.400 4.518 4.120 -0.004 0.000 0.275 2 V C -0.279 175.842 176.094 0.045 0.000 1.022 2 V CA -0.600 61.755 62.300 0.091 0.000 0.830 2 V CB 0.343 32.220 31.823 0.090 0.000 1.012 2 V HN 0.567 nan 8.190 nan 0.000 0.452 3 F N 2.629 122.611 119.950 0.054 0.000 2.459 3 F HA 0.505 5.030 4.527 -0.004 0.000 0.346 3 F C 1.323 177.079 175.800 -0.074 0.000 1.128 3 F CA 0.633 58.609 58.000 -0.040 0.000 1.268 3 F CB 0.845 39.769 39.000 -0.126 0.000 1.161 3 F HN 0.527 nan 8.300 nan 0.000 0.583 4 G N 2.490 111.335 108.800 0.075 0.000 2.395 4 G HA2 0.252 4.210 3.960 -0.004 0.000 0.283 4 G HA3 0.252 4.210 3.960 -0.004 0.000 0.283 4 G C 0.699 175.494 174.900 -0.175 0.000 1.178 4 G CA -0.597 44.508 45.100 0.007 0.000 0.837 4 G HN 0.802 nan 8.290 nan 0.000 0.518 5 R N 0.979 121.369 120.500 -0.183 0.000 2.136 5 R HA -0.220 4.118 4.340 -0.004 0.000 0.242 5 R C 2.225 178.408 176.300 -0.194 0.000 1.131 5 R CA 2.643 58.560 56.100 -0.305 0.000 0.937 5 R CB -0.637 29.730 30.300 0.111 0.000 0.863 5 R HN 0.558 nan 8.270 nan 0.000 0.435 6 c N 0.177 118.744 118.600 -0.054 0.000 2.446 6 c HA 0.010 4.578 4.570 -0.004 0.000 0.279 6 c C 2.479 176.556 174.090 -0.021 0.000 1.366 6 c CA 0.532 56.849 56.329 -0.022 0.000 1.763 6 c CB -0.757 41.758 42.510 0.008 0.000 1.929 6 c HN 0.660 nan 8.230 nan 0.000 0.509 7 E N 0.777 120.975 120.200 -0.003 0.000 2.077 7 E HA -0.231 4.116 4.350 -0.004 0.000 0.193 7 E C 2.057 178.718 176.600 0.102 0.000 0.989 7 E CA 1.091 57.536 56.400 0.075 0.000 0.800 7 E CB -0.154 29.614 29.700 0.113 0.000 0.746 7 E HN 0.501 nan 8.360 nan 0.000 0.452 8 L N 0.918 122.126 121.223 -0.025 0.000 2.027 8 L HA -0.047 4.291 4.340 -0.004 0.000 0.206 8 L C 2.315 179.046 176.870 -0.231 0.000 1.074 8 L CA 2.137 56.791 54.840 -0.310 0.000 0.745 8 L CB -0.781 40.918 42.059 -0.600 0.000 0.898 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.330 122.398 122.820 -0.154 0.000 1.917 9 A HA -0.198 4.120 4.320 -0.004 0.000 0.219 9 A C 2.460 180.017 177.584 -0.045 0.000 1.182 9 A CA 2.167 54.162 52.037 -0.069 0.000 0.633 9 A CB -1.267 17.726 19.000 -0.012 0.000 0.819 9 A HN 0.595 nan 8.150 nan 0.000 0.448 10 A N -0.287 122.516 122.820 -0.027 0.000 1.877 10 A HA 0.162 4.480 4.320 -0.004 0.000 0.216 10 A C 2.540 180.117 177.584 -0.011 0.000 1.186 10 A CA 2.199 54.230 52.037 -0.009 0.000 0.620 10 A CB -1.098 17.907 19.000 0.009 0.000 0.822 10 A HN 1.121 nan 8.150 nan 0.000 0.443 11 A N -0.528 122.289 122.820 -0.004 0.000 1.908 11 A HA -0.155 4.162 4.320 -0.004 0.000 0.218 11 A C 2.276 179.894 177.584 0.056 0.000 1.181 11 A CA 1.926 53.986 52.037 0.039 0.000 0.627 11 A CB -0.562 18.439 19.000 0.002 0.000 0.818 11 A HN 0.538 nan 8.150 nan 0.000 0.445 12 M N -0.981 118.569 119.600 -0.083 0.000 2.175 12 M HA -0.128 4.350 4.480 -0.004 0.000 0.264 12 M C 2.265 178.505 176.300 -0.101 0.000 1.063 12 M CA 1.850 57.069 55.300 -0.136 0.000 1.119 12 M CB -0.261 32.219 32.600 -0.201 0.000 1.377 12 M HN 0.478 nan 8.290 nan 0.000 0.415 13 K N 0.621 120.983 120.400 -0.063 0.000 2.057 13 K HA -0.144 4.174 4.320 -0.004 0.000 0.206 13 K C 1.989 178.548 176.600 -0.069 0.000 1.050 13 K CA 1.316 57.573 56.287 -0.050 0.000 0.935 13 K CB 0.057 32.544 32.500 -0.022 0.000 0.715 13 K HN 0.251 nan 8.250 nan 0.000 0.439 14 R N -0.583 119.867 120.500 -0.085 0.000 2.096 14 R HA -0.116 4.222 4.340 -0.004 0.000 0.235 14 R C 1.462 177.600 176.300 -0.270 0.000 1.127 14 R CA 1.568 57.564 56.100 -0.172 0.000 0.968 14 R CB -0.277 29.888 30.300 -0.224 0.000 0.861 14 R HN 0.379 nan 8.270 nan 0.000 0.440 15 H N -1.011 117.972 119.070 -0.145 0.000 2.566 15 H HA 0.171 4.725 4.556 -0.004 0.000 0.280 15 H C 0.891 176.081 175.328 -0.231 0.000 1.042 15 H CA 0.545 56.481 56.048 -0.186 0.000 1.168 15 H CB 0.404 30.029 29.762 -0.229 0.000 1.340 15 H HN 0.448 nan 8.280 nan 0.000 0.597 16 G N 0.572 109.305 108.800 -0.112 0.000 2.160 16 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.251 16 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.251 16 G C 0.915 175.717 174.900 -0.163 0.000 1.008 16 G CA 0.490 45.529 45.100 -0.101 0.000 0.724 16 G HN 0.478 nan 8.290 nan 0.000 0.514 17 L N -0.330 120.717 121.223 -0.294 0.000 2.341 17 L HA 0.143 4.480 4.340 -0.004 0.000 0.214 17 L C 1.351 178.126 176.870 -0.158 0.000 1.115 17 L CA 0.415 54.934 54.840 -0.536 0.000 0.820 17 L CB -0.016 41.426 42.059 -1.027 0.000 0.944 17 L HN 0.272 nan 8.230 nan 0.000 0.452 18 D N 1.142 121.542 120.400 -0.000 0.000 2.363 18 D HA -0.053 4.585 4.640 -0.004 0.000 0.263 18 D C 0.498 176.911 176.300 0.188 0.000 1.258 18 D CA 0.431 54.514 54.000 0.138 0.000 0.907 18 D CB 0.153 41.004 40.800 0.085 0.000 1.107 18 D HN 0.037 nan 8.370 nan 0.000 0.495 19 N N 2.260 121.127 118.700 0.278 0.000 2.878 19 N HA -0.296 4.442 4.740 -0.004 0.000 0.247 19 N C -0.765 174.886 175.510 0.234 0.000 1.021 19 N CA 0.358 53.539 53.050 0.220 0.000 0.873 19 N CB -2.001 36.556 38.487 0.117 0.000 1.128 19 N HN 0.548 nan 8.380 nan 0.000 0.571 20 Y N 1.726 122.167 120.300 0.235 0.000 2.569 20 Y HA 0.199 4.746 4.550 -0.004 0.000 0.332 20 Y C 1.399 177.502 175.900 0.338 0.000 1.120 20 Y CA 0.653 58.871 58.100 0.198 0.000 1.416 20 Y CB 0.282 38.782 38.460 0.066 0.000 1.210 20 Y HN 0.153 nan 8.280 nan 0.000 0.528 21 R N 3.750 124.073 120.500 -0.295 0.000 3.951 21 R HA -0.203 4.135 4.340 -0.004 0.000 0.352 21 R C 0.890 177.153 176.300 -0.062 0.000 1.178 21 R CA 1.201 57.238 56.100 -0.106 0.000 0.949 21 R CB -1.654 28.749 30.300 0.172 0.000 1.452 21 R HN 1.449 nan 8.270 nan 0.000 0.540 22 G N -2.501 106.260 108.800 -0.065 0.000 2.157 22 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.248 22 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.248 22 G C -0.313 174.447 174.900 -0.233 0.000 0.979 22 G CA 0.279 45.278 45.100 -0.168 0.000 0.650 22 G HN 0.322 nan 8.290 nan 0.000 0.529 23 Y N 2.473 122.849 120.300 0.127 0.000 2.454 23 Y HA 0.528 5.076 4.550 -0.004 0.000 0.345 23 Y C 1.264 177.300 175.900 0.226 0.000 0.970 23 Y CA -0.362 57.792 58.100 0.091 0.000 1.204 23 Y CB 1.011 39.401 38.460 -0.118 0.000 1.122 23 Y HN 0.390 nan 8.280 nan 0.000 0.514 24 S N 2.297 118.155 115.700 0.264 0.000 2.569 24 S HA -0.064 4.404 4.470 -0.004 0.000 0.274 24 S C 1.226 176.042 174.600 0.361 0.000 1.353 24 S CA -0.696 57.660 58.200 0.260 0.000 1.023 24 S CB 0.690 64.001 63.200 0.185 0.000 0.876 24 S HN 0.763 nan 8.310 nan 0.000 0.540 25 L N 2.923 124.340 121.223 0.324 0.000 2.081 25 L HA 0.055 4.393 4.340 -0.004 0.000 0.212 25 L C 2.444 179.492 176.870 0.297 0.000 1.080 25 L CA 2.474 57.514 54.840 0.333 0.000 0.754 25 L CB -1.549 40.622 42.059 0.186 0.000 0.893 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -0.838 108.114 108.800 0.253 0.000 2.442 26 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.219 26 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.219 26 G C 1.521 176.558 174.900 0.228 0.000 1.141 26 G CA 0.865 46.134 45.100 0.282 0.000 0.763 26 G HN 0.473 nan 8.290 nan 0.000 0.554 27 N N 0.196 119.000 118.700 0.175 0.000 2.120 27 N HA -0.110 4.628 4.740 -0.004 0.000 0.188 27 N C 1.988 177.409 175.510 -0.148 0.000 1.024 27 N CA 1.203 54.303 53.050 0.084 0.000 0.852 27 N CB -0.301 38.174 38.487 -0.021 0.000 1.003 27 N HN 0.608 nan 8.380 nan 0.000 0.424 28 W N 1.019 122.281 121.300 -0.062 0.000 2.381 28 W HA -0.035 4.623 4.660 -0.004 0.000 0.301 28 W C 2.342 178.739 176.519 -0.203 0.000 1.205 28 W CA 0.089 57.304 57.345 -0.218 0.000 1.285 28 W CB -0.690 28.646 29.460 -0.207 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.481 119.486 119.914 0.087 0.000 2.358 29 V HA -0.320 3.798 4.120 -0.004 0.000 0.246 29 V C 2.165 178.132 176.094 -0.212 0.000 1.047 29 V CA 1.684 63.995 62.300 0.018 0.000 1.035 29 V CB -1.179 30.712 31.823 0.113 0.000 0.658 29 V HN 0.420 nan 8.190 nan 0.000 0.452 30 c N 0.419 118.739 118.600 -0.466 0.000 2.429 30 c HA -0.111 4.457 4.570 -0.004 0.000 0.277 30 c C 3.094 176.900 174.090 -0.474 0.000 1.262 30 c CA 0.916 56.653 56.329 -0.988 0.000 1.733 30 c CB -1.188 40.897 42.510 -0.708 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.419 123.133 122.820 -0.177 0.000 1.877 31 A HA 0.066 4.384 4.320 -0.004 0.000 0.216 31 A C 2.493 179.966 177.584 -0.186 0.000 1.186 31 A CA 2.359 54.331 52.037 -0.110 0.000 0.620 31 A CB -1.280 17.522 19.000 -0.329 0.000 0.822 31 A HN 0.856 nan 8.150 nan 0.000 0.443 32 A N -0.215 122.495 122.820 -0.184 0.000 1.933 32 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 32 A C 2.061 179.510 177.584 -0.224 0.000 1.175 32 A CA 2.446 54.427 52.037 -0.094 0.000 0.628 32 A CB -0.421 18.608 19.000 0.049 0.000 0.814 32 A HN 0.498 nan 8.150 nan 0.000 0.444 33 K N -0.573 119.508 120.400 -0.532 0.000 2.002 33 K HA -0.104 4.214 4.320 -0.004 0.000 0.209 33 K C 1.253 177.310 176.600 -0.905 0.000 1.048 33 K CA 1.899 57.450 56.287 -1.226 0.000 0.930 33 K CB -0.597 30.911 32.500 -1.654 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.438 34 F N 1.052 120.799 119.950 -0.338 0.000 2.615 34 F HA 0.143 4.668 4.527 -0.004 0.000 0.297 34 F C 2.021 177.759 175.800 -0.103 0.000 1.124 34 F CA 0.476 58.361 58.000 -0.192 0.000 1.451 34 F CB -0.030 38.877 39.000 -0.154 0.000 1.103 34 F HN 0.079 nan 8.300 nan 0.000 0.569 35 E N -0.280 119.937 120.200 0.028 0.000 2.086 35 E HA -0.038 4.309 4.350 -0.004 0.000 0.190 35 E C 1.958 178.574 176.600 0.028 0.000 0.975 35 E CA 1.575 58.016 56.400 0.067 0.000 0.813 35 E CB -0.245 29.508 29.700 0.087 0.000 0.768 35 E HN 0.388 nan 8.360 nan 0.000 0.457 36 S N -0.699 114.982 115.700 -0.031 0.000 2.787 36 S HA 0.100 4.568 4.470 -0.004 0.000 0.255 36 S C 0.427 174.989 174.600 -0.063 0.000 1.051 36 S CA 0.158 58.350 58.200 -0.013 0.000 1.124 36 S CB 0.239 63.459 63.200 0.035 0.000 1.104 36 S HN 0.072 nan 8.310 nan 0.000 0.623 37 N N 1.179 119.748 118.700 -0.218 0.000 2.758 37 N HA -0.212 4.526 4.740 -0.004 0.000 0.248 37 N C -0.437 174.940 175.510 -0.222 0.000 1.076 37 N CA 0.842 53.675 53.050 -0.361 0.000 0.696 37 N CB -2.422 35.964 38.487 -0.169 0.000 0.979 37 N HN 0.522 nan 8.380 nan 0.000 0.550 38 F N -3.738 116.192 119.950 -0.033 0.000 3.006 38 F HA -0.282 4.242 4.527 -0.004 0.000 0.289 38 F C 0.860 176.725 175.800 0.109 0.000 0.772 38 F CA 0.797 58.815 58.000 0.029 0.000 1.162 38 F CB -2.137 36.905 39.000 0.070 0.000 1.382 38 F HN 0.453 nan 8.300 nan 0.000 0.406 39 N N 0.945 119.771 118.700 0.210 0.000 2.439 39 N HA 0.261 4.999 4.740 -0.004 0.000 0.249 39 N C 1.205 176.810 175.510 0.159 0.000 1.003 39 N CA 0.630 53.781 53.050 0.168 0.000 0.942 39 N CB 1.145 39.691 38.487 0.098 0.000 1.115 39 N HN 0.218 nan 8.380 nan 0.000 0.505 40 T N 0.759 115.429 114.554 0.193 0.000 2.962 40 T HA -0.120 4.228 4.350 -0.004 0.000 0.270 40 T C 0.929 175.704 174.700 0.126 0.000 1.088 40 T CA 1.195 63.395 62.100 0.168 0.000 1.127 40 T CB -0.072 68.919 68.868 0.205 0.000 0.883 40 T HN 0.578 nan 8.240 nan 0.000 0.493 41 Q N 0.816 120.681 119.800 0.109 0.000 2.246 41 Q HA 0.486 4.824 4.340 -0.004 0.000 0.202 41 Q C 0.605 176.657 176.000 0.087 0.000 0.883 41 Q CA -0.333 55.528 55.803 0.096 0.000 0.952 41 Q CB 0.282 29.066 28.738 0.076 0.000 1.078 41 Q HN 0.679 nan 8.270 nan 0.000 0.493 42 A N 1.840 124.710 122.820 0.082 0.000 2.520 42 A HA 0.269 4.587 4.320 -0.004 0.000 0.245 42 A C 0.387 177.991 177.584 0.033 0.000 1.072 42 A CA 0.281 52.350 52.037 0.054 0.000 0.761 42 A CB 0.084 19.115 19.000 0.051 0.000 1.004 42 A HN 0.222 nan 8.150 nan 0.000 0.499 43 T N 0.064 114.607 114.554 -0.019 0.000 2.916 43 T HA 0.601 4.949 4.350 -0.004 0.000 0.298 43 T C -0.912 173.714 174.700 -0.123 0.000 1.031 43 T CA -0.832 61.190 62.100 -0.130 0.000 0.993 43 T CB 1.404 70.185 68.868 -0.146 0.000 1.045 43 T HN 0.644 nan 8.240 nan 0.000 0.454 44 N N 1.360 119.956 118.700 -0.174 0.000 2.519 44 N HA 0.327 5.065 4.740 -0.004 0.000 0.286 44 N C -0.746 174.684 175.510 -0.132 0.000 1.079 44 N CA -0.718 52.269 53.050 -0.105 0.000 0.878 44 N CB 1.175 39.633 38.487 -0.048 0.000 1.375 44 N HN 0.452 nan 8.380 nan 0.000 0.514 45 R N 2.556 122.996 120.500 -0.100 0.000 2.267 45 R HA 0.282 4.620 4.340 -0.004 0.000 0.319 45 R C -0.274 175.997 176.300 -0.048 0.000 1.067 45 R CA -0.427 55.623 56.100 -0.083 0.000 0.936 45 R CB 0.078 30.344 30.300 -0.058 0.000 1.006 45 R HN 0.612 nan 8.270 nan 0.000 0.452 46 N N 0.608 119.284 118.700 -0.041 0.000 2.458 46 N HA 0.075 4.813 4.740 -0.004 0.000 0.271 46 N C 1.202 176.701 175.510 -0.019 0.000 1.210 46 N CA -0.093 52.946 53.050 -0.020 0.000 0.978 46 N CB 1.006 39.487 38.487 -0.009 0.000 1.206 46 N HN 0.470 nan 8.380 nan 0.000 0.536 47 T N -3.087 111.461 114.554 -0.010 0.000 3.055 47 T HA -0.096 4.252 4.350 -0.004 0.000 0.265 47 T C 0.655 175.345 174.700 -0.016 0.000 1.111 47 T CA 0.604 62.697 62.100 -0.011 0.000 1.118 47 T CB -0.202 68.663 68.868 -0.004 0.000 0.909 47 T HN 0.538 nan 8.240 nan 0.000 0.501 48 D N 0.713 121.101 120.400 -0.021 0.000 2.328 48 D HA 0.283 4.921 4.640 -0.004 0.000 0.226 48 D C 1.615 177.883 176.300 -0.054 0.000 1.066 48 D CA 0.397 54.376 54.000 -0.035 0.000 0.861 48 D CB -0.613 40.164 40.800 -0.037 0.000 0.912 48 D HN 0.540 nan 8.370 nan 0.000 0.521 49 G N -0.049 108.724 108.800 -0.044 0.000 2.213 49 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.236 49 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.236 49 G C 0.485 175.355 174.900 -0.049 0.000 0.991 49 G CA 0.322 45.394 45.100 -0.046 0.000 0.629 49 G HN 0.818 nan 8.290 nan 0.000 0.517 50 S N -0.414 115.249 115.700 -0.062 0.000 2.681 50 S HA 0.816 5.284 4.470 -0.004 0.000 0.270 50 S C -0.129 174.453 174.600 -0.031 0.000 1.209 50 S CA 0.631 58.801 58.200 -0.050 0.000 0.988 50 S CB 2.266 65.410 63.200 -0.093 0.000 1.006 50 S HN 0.769 nan 8.310 nan 0.000 0.558 51 T N 1.206 115.754 114.554 -0.011 0.000 2.933 51 T HA 0.451 4.799 4.350 -0.004 0.000 0.305 51 T C -1.816 172.768 174.700 -0.193 0.000 1.092 51 T CA -0.732 61.270 62.100 -0.163 0.000 1.008 51 T CB 1.502 70.177 68.868 -0.322 0.000 1.102 51 T HN 0.631 nan 8.240 nan 0.000 0.469 52 D N 1.603 121.859 120.400 -0.240 0.000 2.198 52 D HA 0.423 5.061 4.640 -0.004 0.000 0.245 52 D C -0.906 175.239 176.300 -0.258 0.000 1.079 52 D CA 0.062 54.008 54.000 -0.091 0.000 0.854 52 D CB 1.025 41.828 40.800 0.005 0.000 1.148 52 D HN 0.410 nan 8.370 nan 0.000 0.456 53 Y N 0.306 120.663 120.300 0.096 0.000 2.409 53 Y HA 0.501 5.049 4.550 -0.004 0.000 0.343 53 Y C 1.145 177.095 175.900 0.083 0.000 0.973 53 Y CA -0.362 57.786 58.100 0.080 0.000 1.064 53 Y CB 2.173 40.677 38.460 0.073 0.000 1.207 53 Y HN 0.637 nan 8.280 nan 0.000 0.452 54 G N 1.856 110.791 108.800 0.224 0.000 2.693 54 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.226 54 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.226 54 G C 0.599 175.566 174.900 0.112 0.000 1.354 54 G CA 0.024 45.217 45.100 0.155 0.000 0.873 54 G HN 0.873 nan 8.290 nan 0.000 0.562 55 I N -0.292 120.327 120.570 0.081 0.000 2.454 55 I HA 0.036 4.204 4.170 -0.004 0.000 0.254 55 I C 1.996 178.126 176.117 0.023 0.000 1.156 55 I CA 1.546 62.875 61.300 0.048 0.000 1.433 55 I CB -0.125 37.870 38.000 -0.007 0.000 1.082 55 I HN 0.375 nan 8.210 nan 0.000 0.432 56 L N 0.341 121.594 121.223 0.050 0.000 2.857 56 L HA 0.201 4.539 4.340 -0.004 0.000 0.249 56 L C 0.059 177.109 176.870 0.300 0.000 1.172 56 L CA -0.173 54.714 54.840 0.078 0.000 0.980 56 L CB 0.200 42.266 42.059 0.013 0.000 1.299 56 L HN 0.174 nan 8.230 nan 0.000 0.535 57 Q N 1.163 121.093 119.800 0.218 0.000 2.431 57 Q HA -0.191 4.147 4.340 -0.004 0.000 0.344 57 Q C -0.132 176.021 176.000 0.255 0.000 1.384 57 Q CA 0.982 56.915 55.803 0.217 0.000 0.984 57 Q CB -1.645 27.208 28.738 0.191 0.000 1.204 57 Q HN 0.507 nan 8.270 nan 0.000 0.392 58 I N 1.090 121.820 120.570 0.267 0.000 2.556 58 I HA 0.036 4.204 4.170 -0.004 0.000 0.284 58 I C 1.325 177.636 176.117 0.322 0.000 1.114 58 I CA 0.069 61.517 61.300 0.246 0.000 1.418 58 I CB 0.469 38.591 38.000 0.204 0.000 1.394 58 I HN 0.169 nan 8.210 nan 0.000 0.552 59 N N 3.967 122.883 118.700 0.359 0.000 2.514 59 N HA 0.004 4.742 4.740 -0.004 0.000 0.277 59 N C 0.975 176.707 175.510 0.371 0.000 1.126 59 N CA -0.086 53.180 53.050 0.360 0.000 0.978 59 N CB 1.236 39.943 38.487 0.367 0.000 1.106 59 N HN 0.708 nan 8.380 nan 0.000 0.461 60 S N 3.183 119.042 115.700 0.265 0.000 2.561 60 S HA -0.067 4.400 4.470 -0.004 0.000 0.225 60 S C 1.670 176.246 174.600 -0.040 0.000 0.977 60 S CA 0.256 58.557 58.200 0.170 0.000 0.926 60 S CB 0.035 63.383 63.200 0.247 0.000 0.769 60 S HN 0.694 nan 8.310 nan 0.000 0.533 61 R N -0.270 120.110 120.500 -0.200 0.000 2.148 61 R HA 0.061 4.398 4.340 -0.004 0.000 0.223 61 R C 1.211 177.052 176.300 -0.764 0.000 1.088 61 R CA 1.530 57.249 56.100 -0.635 0.000 0.985 61 R CB -0.037 29.563 30.300 -1.166 0.000 0.880 61 R HN 0.602 nan 8.270 nan 0.000 0.451 62 W N -2.697 118.445 121.300 -0.263 0.000 2.977 62 W HA 0.154 4.812 4.660 -0.004 0.000 0.236 62 W C 0.684 176.795 176.519 -0.680 0.000 1.053 62 W CA -0.455 56.544 57.345 -0.577 0.000 1.375 62 W CB -0.391 28.493 29.460 -0.960 0.000 0.814 62 W HN 0.074 nan 8.180 nan 0.000 0.713 63 W N 1.076 122.503 121.300 0.210 0.000 2.808 63 W HA 0.151 4.811 4.660 0.000 0.000 0.266 63 W C 0.949 177.508 176.519 0.067 0.000 1.247 63 W CA 0.592 58.013 57.345 0.127 0.000 1.440 63 W CB 0.004 29.536 29.460 0.121 0.000 1.040 63 W HN -0.306 nan 8.180 nan 0.000 0.606 64 c N -1.146 117.584 118.600 0.216 0.000 3.173 64 c HA 0.503 5.071 4.570 -0.004 0.000 0.310 64 c C -0.556 173.541 174.090 0.012 0.000 1.306 64 c CA -1.323 55.061 56.329 0.092 0.000 1.426 64 c CB 0.969 43.511 42.510 0.053 0.000 1.800 64 c HN 0.265 nan 8.230 nan 0.000 0.470 65 N N 1.201 119.884 118.700 -0.029 0.000 2.426 65 N HA 0.287 5.025 4.740 -0.004 0.000 0.257 65 N C -0.301 175.160 175.510 -0.083 0.000 1.002 65 N CA -0.033 52.990 53.050 -0.046 0.000 0.942 65 N CB 1.061 39.527 38.487 -0.036 0.000 1.112 65 N HN 0.916 nan 8.380 nan 0.000 0.499 66 D N 2.820 123.183 120.400 -0.063 0.000 2.431 66 D HA 0.138 4.776 4.640 -0.004 0.000 0.213 66 D C 1.134 177.424 176.300 -0.016 0.000 1.130 66 D CA 0.093 54.055 54.000 -0.064 0.000 0.834 66 D CB -0.151 40.644 40.800 -0.008 0.000 0.985 66 D HN 0.770 nan 8.370 nan 0.000 0.504 67 G N 2.160 110.947 108.800 -0.022 0.000 2.180 67 G HA2 -0.400 3.557 3.960 -0.004 0.000 0.263 67 G HA3 -0.400 3.557 3.960 -0.004 0.000 0.263 67 G C 0.904 175.799 174.900 -0.009 0.000 0.989 67 G CA 0.768 45.858 45.100 -0.017 0.000 0.692 67 G HN 0.665 nan 8.290 nan 0.000 0.526 68 R N -1.331 119.169 120.500 0.000 0.000 2.566 68 R HA 0.354 4.692 4.340 -0.004 0.000 0.388 68 R C -0.294 175.998 176.300 -0.013 0.000 0.989 68 R CA 0.261 56.361 56.100 0.001 0.000 1.164 68 R CB 0.133 30.446 30.300 0.021 0.000 1.459 68 R HN 0.177 nan 8.270 nan 0.000 0.553 69 T N 3.215 117.751 114.554 -0.031 0.000 2.788 69 T HA 0.380 4.728 4.350 -0.004 0.000 0.296 69 T C -2.634 172.009 174.700 -0.095 0.000 1.009 69 T CA -1.675 60.385 62.100 -0.067 0.000 0.949 69 T CB 1.879 70.696 68.868 -0.085 0.000 0.946 69 T HN -0.017 nan 8.240 nan 0.000 0.453 70 P HA 0.243 nan 4.420 nan 0.000 0.265 70 P C 0.970 178.192 177.300 -0.130 0.000 1.193 70 P CA 0.496 63.541 63.100 -0.092 0.000 0.765 70 P CB 0.302 31.957 31.700 -0.075 0.000 0.823 71 G N 2.193 110.927 108.800 -0.110 0.000 2.323 71 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.292 71 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.292 71 G C 0.213 174.997 174.900 -0.194 0.000 1.040 71 G CA 0.321 45.347 45.100 -0.123 0.000 0.942 71 G HN 0.755 nan 8.290 nan 0.000 0.506 72 S N -0.595 114.994 115.700 -0.186 0.000 2.554 72 S HA 0.829 5.296 4.470 -0.004 0.000 0.278 72 S C 0.433 174.933 174.600 -0.167 0.000 1.242 72 S CA -0.925 57.130 58.200 -0.240 0.000 1.051 72 S CB 2.276 65.361 63.200 -0.192 0.000 0.986 72 S HN 0.428 nan 8.310 nan 0.000 0.502 73 R N 1.776 122.165 120.500 -0.185 0.000 2.643 73 R HA 0.409 4.746 4.340 -0.004 0.000 0.272 73 R C -0.318 175.932 176.300 -0.083 0.000 0.995 73 R CA -0.657 55.383 56.100 -0.099 0.000 1.032 73 R CB 0.365 30.631 30.300 -0.056 0.000 1.126 73 R HN 0.941 nan 8.270 nan 0.000 0.505 74 N N 1.815 120.489 118.700 -0.043 0.000 2.813 74 N HA 0.135 4.873 4.740 -0.004 0.000 0.282 74 N C 0.565 176.092 175.510 0.028 0.000 1.748 74 N CA -0.049 53.001 53.050 -0.000 0.000 0.860 74 N CB 0.363 38.850 38.487 -0.000 0.000 1.204 74 N HN 0.379 nan 8.380 nan 0.000 0.490 75 L N -0.290 120.943 121.223 0.017 0.000 2.191 75 L HA -0.142 4.196 4.340 -0.004 0.000 0.212 75 L C 1.647 178.641 176.870 0.207 0.000 1.103 75 L CA 0.980 55.862 54.840 0.070 0.000 0.769 75 L CB -0.182 41.819 42.059 -0.096 0.000 0.908 75 L HN 0.589 nan 8.230 nan 0.000 0.438 76 c N -0.609 118.149 118.600 0.264 0.000 2.696 76 c HA 0.137 4.705 4.570 -0.004 0.000 0.264 76 c C 1.337 175.494 174.090 0.112 0.000 1.288 76 c CA -0.456 55.998 56.329 0.210 0.000 1.717 76 c CB -1.433 41.214 42.510 0.228 0.000 1.893 76 c HN 0.709 nan 8.230 nan 0.000 0.577 77 N N 1.095 119.848 118.700 0.088 0.000 2.738 77 N HA -0.166 4.572 4.740 -0.004 0.000 0.249 77 N C -0.698 174.832 175.510 0.033 0.000 1.047 77 N CA 1.158 54.237 53.050 0.048 0.000 0.707 77 N CB -1.125 37.387 38.487 0.041 0.000 0.937 77 N HN 0.620 nan 8.380 nan 0.000 0.545 78 I N -3.237 117.352 120.570 0.030 0.000 2.913 78 I HA 0.717 4.884 4.170 -0.004 0.000 0.302 78 I C -2.886 173.221 176.117 -0.018 0.000 1.246 78 I CA -2.438 58.866 61.300 0.007 0.000 1.010 78 I CB 1.371 39.376 38.000 0.009 0.000 1.259 78 I HN -0.163 nan 8.210 nan 0.000 0.434 79 P HA 0.222 nan 4.420 nan 0.000 0.275 79 P C 0.735 177.951 177.300 -0.140 0.000 1.227 79 P CA -0.030 63.021 63.100 -0.081 0.000 0.781 79 P CB 1.112 32.772 31.700 -0.068 0.000 0.906 80 c N 1.537 119.980 118.600 -0.261 0.000 2.409 80 c HA -0.122 4.446 4.570 -0.004 0.000 0.284 80 c C 2.923 176.734 174.090 -0.466 0.000 1.354 80 c CA 1.731 57.756 56.329 -0.507 0.000 1.787 80 c CB -1.942 39.876 42.510 -1.153 0.000 1.900 80 c HN 0.712 nan 8.230 nan 0.000 0.520 81 S N 1.754 117.277 115.700 -0.295 0.000 2.419 81 S HA -0.077 4.391 4.470 -0.004 0.000 0.233 81 S C 1.887 176.446 174.600 -0.068 0.000 1.016 81 S CA 1.260 59.376 58.200 -0.140 0.000 0.974 81 S CB -0.444 62.709 63.200 -0.079 0.000 0.786 81 S HN 0.642 nan 8.310 nan 0.000 0.492 82 A N 1.466 124.244 122.820 -0.070 0.000 2.121 82 A HA 0.297 4.614 4.320 -0.004 0.000 0.218 82 A C 2.022 179.597 177.584 -0.014 0.000 1.154 82 A CA 0.779 52.797 52.037 -0.032 0.000 0.679 82 A CB -0.649 18.334 19.000 -0.029 0.000 0.795 82 A HN 0.582 nan 8.150 nan 0.000 0.458 83 L N -0.787 120.426 121.223 -0.018 0.000 2.591 83 L HA 0.155 4.493 4.340 -0.004 0.000 0.228 83 L C 1.147 178.060 176.870 0.072 0.000 1.133 83 L CA 0.086 54.943 54.840 0.029 0.000 0.880 83 L CB -0.046 42.049 42.059 0.061 0.000 1.033 83 L HN 0.321 nan 8.230 nan 0.000 0.450 84 L N -0.963 120.298 121.223 0.064 0.000 2.728 84 L HA 0.163 4.500 4.340 -0.004 0.000 0.238 84 L C 1.163 178.077 176.870 0.074 0.000 1.143 84 L CA -0.223 54.673 54.840 0.094 0.000 0.937 84 L CB 0.129 42.255 42.059 0.110 0.000 1.225 84 L HN 0.220 nan 8.230 nan 0.000 0.507 85 S N -1.720 114.013 115.700 0.056 0.000 2.603 85 S HA 0.153 4.621 4.470 -0.004 0.000 0.268 85 S C 1.223 175.874 174.600 0.085 0.000 1.317 85 S CA -0.494 57.738 58.200 0.053 0.000 1.012 85 S CB 1.697 64.918 63.200 0.034 0.000 0.926 85 S HN 0.089 nan 8.310 nan 0.000 0.539 86 S N 0.436 116.183 115.700 0.077 0.000 2.423 86 S HA -0.046 4.422 4.470 -0.004 0.000 0.231 86 S C 0.582 175.296 174.600 0.190 0.000 1.014 86 S CA 0.986 59.249 58.200 0.105 0.000 0.965 86 S CB -0.528 62.677 63.200 0.008 0.000 0.785 86 S HN 0.903 nan 8.310 nan 0.000 0.495 87 D N 1.536 122.006 120.400 0.117 0.000 2.312 87 D HA 0.099 4.736 4.640 -0.004 0.000 0.252 87 D C 1.002 177.327 176.300 0.043 0.000 1.150 87 D CA -0.373 53.690 54.000 0.106 0.000 0.870 87 D CB 0.463 41.299 40.800 0.061 0.000 1.153 87 D HN 0.331 nan 8.370 nan 0.000 0.457 88 I N 0.611 121.159 120.570 -0.037 0.000 3.684 88 I HA 0.013 4.181 4.170 -0.004 0.000 0.304 88 I C 1.238 177.137 176.117 -0.364 0.000 1.278 88 I CA -0.254 60.916 61.300 -0.218 0.000 1.272 88 I CB -0.234 37.540 38.000 -0.377 0.000 1.029 88 I HN 0.154 nan 8.210 nan 0.000 0.458 89 T N 2.133 116.488 114.554 -0.333 0.000 2.624 89 T HA -0.286 4.062 4.350 -0.004 0.000 0.268 89 T C 2.164 176.749 174.700 -0.193 0.000 1.041 89 T CA 2.391 64.311 62.100 -0.299 0.000 1.159 89 T CB -0.384 68.470 68.868 -0.023 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.434 90 A N 1.145 123.898 122.820 -0.112 0.000 1.883 90 A HA -0.124 4.194 4.320 -0.004 0.000 0.217 90 A C 2.654 180.186 177.584 -0.086 0.000 1.186 90 A CA 2.184 54.178 52.037 -0.071 0.000 0.624 90 A CB -0.979 17.999 19.000 -0.035 0.000 0.822 90 A HN 0.456 nan 8.150 nan 0.000 0.444 91 S N -0.544 115.093 115.700 -0.105 0.000 2.368 91 S HA -0.128 4.340 4.470 -0.004 0.000 0.225 91 S C 1.920 176.422 174.600 -0.162 0.000 1.030 91 S CA 1.433 59.576 58.200 -0.094 0.000 0.999 91 S CB -0.484 62.663 63.200 -0.088 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 3.048 122.798 119.914 -0.274 0.000 2.295 92 V HA -0.183 3.935 4.120 -0.004 0.000 0.246 92 V C 2.130 178.041 176.094 -0.305 0.000 1.049 92 V CA 1.644 63.724 62.300 -0.365 0.000 1.024 92 V CB -0.814 30.721 31.823 -0.480 0.000 0.648 92 V HN 0.425 nan 8.190 nan 0.000 0.447 93 N N -0.557 118.013 118.700 -0.217 0.000 2.166 93 N HA -0.182 4.556 4.740 -0.004 0.000 0.186 93 N C 1.841 177.281 175.510 -0.117 0.000 1.019 93 N CA 1.777 54.734 53.050 -0.155 0.000 0.856 93 N CB -0.867 37.569 38.487 -0.086 0.000 0.993 93 N HN 0.564 nan 8.380 nan 0.000 0.426 94 c N 0.920 119.467 118.600 -0.089 0.000 2.457 94 c HA 0.199 4.767 4.570 -0.004 0.000 0.278 94 c C 2.751 176.764 174.090 -0.127 0.000 1.309 94 c CA 0.832 57.124 56.329 -0.062 0.000 1.735 94 c CB -1.194 41.310 42.510 -0.009 0.000 1.992 94 c HN 0.463 nan 8.230 nan 0.000 0.493 95 A N 0.268 123.037 122.820 -0.085 0.000 1.972 95 A HA -0.173 4.145 4.320 -0.004 0.000 0.219 95 A C 2.193 179.794 177.584 0.027 0.000 1.169 95 A CA 1.690 53.767 52.037 0.068 0.000 0.635 95 A CB -0.559 18.456 19.000 0.027 0.000 0.810 95 A HN 0.760 nan 8.150 nan 0.000 0.446 96 K N -0.213 120.086 120.400 -0.168 0.000 2.147 96 K HA -0.123 4.195 4.320 -0.004 0.000 0.205 96 K C 1.956 178.587 176.600 0.052 0.000 1.049 96 K CA 1.522 57.706 56.287 -0.172 0.000 0.936 96 K CB -0.113 32.145 32.500 -0.403 0.000 0.722 96 K HN 0.456 nan 8.250 nan 0.000 0.446 97 K N 0.544 120.928 120.400 -0.027 0.000 2.076 97 K HA 0.000 4.318 4.320 -0.004 0.000 0.204 97 K C 2.107 178.629 176.600 -0.130 0.000 1.051 97 K CA 0.886 57.172 56.287 -0.002 0.000 0.949 97 K CB -0.025 32.504 32.500 0.047 0.000 0.726 97 K HN 0.076 nan 8.250 nan 0.000 0.443 98 I N 0.710 121.030 120.570 -0.417 0.000 2.179 98 I HA -0.250 3.918 4.170 -0.004 0.000 0.242 98 I C 2.345 178.309 176.117 -0.256 0.000 1.088 98 I CA 0.941 61.836 61.300 -0.675 0.000 1.357 98 I CB -0.265 37.129 38.000 -1.010 0.000 1.051 98 I HN -0.036 nan 8.210 nan 0.000 0.409 99 V N -0.001 119.939 119.914 0.043 0.000 2.759 99 V HA -0.185 3.933 4.120 -0.004 0.000 0.256 99 V C 1.991 178.166 176.094 0.136 0.000 1.080 99 V CA 2.009 64.406 62.300 0.161 0.000 1.101 99 V CB -0.103 31.985 31.823 0.442 0.000 0.698 99 V HN 0.378 nan 8.190 nan 0.000 0.477 100 S N -0.687 115.094 115.700 0.135 0.000 2.556 100 S HA 0.054 4.522 4.470 -0.004 0.000 0.216 100 S C 1.070 175.717 174.600 0.078 0.000 0.970 100 S CA 0.306 58.578 58.200 0.119 0.000 0.912 100 S CB -0.028 63.259 63.200 0.144 0.000 0.790 100 S HN 0.634 nan 8.310 nan 0.000 0.504 101 D N 1.300 121.731 120.400 0.053 0.000 2.344 101 D HA 0.253 4.890 4.640 -0.004 0.000 0.242 101 D C 1.342 177.658 176.300 0.027 0.000 1.159 101 D CA 0.523 54.564 54.000 0.068 0.000 0.859 101 D CB -0.501 40.383 40.800 0.139 0.000 0.925 101 D HN 0.414 nan 8.370 nan 0.000 0.510 102 G N 0.479 109.293 108.800 0.024 0.000 2.176 102 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.232 102 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.232 102 G C 0.870 175.774 174.900 0.007 0.000 0.986 102 G CA 0.020 45.128 45.100 0.013 0.000 0.643 102 G HN 0.411 nan 8.290 nan 0.000 0.522 103 N N 0.374 119.071 118.700 -0.005 0.000 2.143 103 N HA 0.340 5.078 4.740 -0.004 0.000 0.229 103 N C 1.508 177.019 175.510 0.002 0.000 1.294 103 N CA 1.088 54.135 53.050 -0.005 0.000 0.883 103 N CB 1.287 39.748 38.487 -0.042 0.000 1.148 103 N HN 1.310 nan 8.380 nan 0.000 0.511 104 G N 2.357 111.168 108.800 0.018 0.000 2.596 104 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.295 104 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.295 104 G C 0.772 175.515 174.900 -0.261 0.000 1.240 104 G CA 0.513 45.623 45.100 0.017 0.000 0.985 104 G HN 0.217 nan 8.290 nan 0.000 0.555 105 M N 1.556 120.722 119.600 -0.723 0.000 2.659 105 M HA 0.046 4.524 4.480 -0.004 0.000 0.243 105 M C 1.965 177.994 176.300 -0.452 0.000 1.111 105 M CA 0.433 55.126 55.300 -1.012 0.000 1.070 105 M CB -0.327 30.752 32.600 -2.535 0.000 1.525 105 M HN 0.462 nan 8.290 nan 0.000 0.517 106 N N 1.153 119.791 118.700 -0.103 0.000 2.519 106 N HA -0.081 4.657 4.740 -0.004 0.000 0.186 106 N C 1.601 177.140 175.510 0.048 0.000 1.062 106 N CA 1.012 54.173 53.050 0.185 0.000 0.910 106 N CB -0.014 38.573 38.487 0.167 0.000 0.958 106 N HN 0.359 nan 8.380 nan 0.000 0.445 107 A N 0.202 122.927 122.820 -0.158 0.000 2.019 107 A HA -0.105 4.213 4.320 -0.004 0.000 0.219 107 A C 0.656 177.986 177.584 -0.423 0.000 1.164 107 A CA 0.557 52.354 52.037 -0.400 0.000 0.644 107 A CB -0.184 18.331 19.000 -0.809 0.000 0.805 107 A HN 0.283 nan 8.150 nan 0.000 0.449 108 W N 0.919 122.202 121.300 -0.028 0.000 2.283 108 W HA 0.370 5.028 4.660 -0.002 0.000 0.317 108 W C 1.231 177.831 176.519 0.135 0.000 1.042 108 W CA -0.299 57.069 57.345 0.039 0.000 1.348 108 W CB 0.835 30.291 29.460 -0.006 0.000 1.216 108 W HN 0.193 nan 8.180 nan 0.000 0.404 109 V N 1.933 121.989 119.914 0.236 0.000 2.392 109 V HA -0.276 3.842 4.120 -0.004 0.000 0.249 109 V C 1.949 178.143 176.094 0.166 0.000 1.059 109 V CA 2.419 64.822 62.300 0.171 0.000 1.051 109 V CB -1.105 30.781 31.823 0.104 0.000 0.658 109 V HN 0.477 nan 8.190 nan 0.000 0.455 110 A N -0.530 122.409 122.820 0.199 0.000 1.969 110 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 110 A C 1.904 179.579 177.584 0.150 0.000 1.169 110 A CA 1.604 53.727 52.037 0.144 0.000 0.635 110 A CB -1.041 18.069 19.000 0.183 0.000 0.810 110 A HN 0.888 nan 8.150 nan 0.000 0.445 111 W N 0.690 122.032 121.300 0.069 0.000 2.379 111 W HA -0.135 4.523 4.660 -0.004 0.000 0.307 111 W C 2.310 178.829 176.519 0.001 0.000 1.200 111 W CA 1.778 59.128 57.345 0.009 0.000 1.297 111 W CB -0.100 29.337 29.460 -0.038 0.000 1.140 111 W HN 0.229 nan 8.180 nan 0.000 0.507 112 R N 0.749 121.320 120.500 0.119 0.000 2.096 112 R HA -0.167 4.171 4.340 -0.004 0.000 0.235 112 R C 1.456 177.617 176.300 -0.231 0.000 1.127 112 R CA 1.862 57.885 56.100 -0.129 0.000 0.968 112 R CB -1.002 29.390 30.300 0.154 0.000 0.861 112 R HN 0.242 nan 8.270 nan 0.000 0.440 113 N N 0.456 119.072 118.700 -0.139 0.000 2.376 113 N HA -0.038 4.699 4.740 -0.004 0.000 0.177 113 N C 1.092 176.455 175.510 -0.244 0.000 1.024 113 N CA 0.961 53.915 53.050 -0.159 0.000 0.893 113 N CB 0.083 38.508 38.487 -0.104 0.000 0.980 113 N HN 0.300 nan 8.380 nan 0.000 0.439 114 R N -1.566 118.746 120.500 -0.313 0.000 2.509 114 R HA 0.339 4.677 4.340 -0.004 0.000 0.297 114 R C 0.666 176.797 176.300 -0.281 0.000 0.951 114 R CA -0.004 55.844 56.100 -0.419 0.000 1.103 114 R CB 0.550 30.301 30.300 -0.914 0.000 1.283 114 R HN 0.143 nan 8.270 nan 0.000 0.534 115 c N 0.058 118.432 118.600 -0.376 0.000 2.878 115 c HA 0.187 4.755 4.570 -0.004 0.000 0.490 115 c C 0.915 174.652 174.090 -0.589 0.000 1.339 115 c CA -0.515 55.588 56.329 -0.377 0.000 2.353 115 c CB 0.195 42.441 42.510 -0.440 0.000 3.174 115 c HN 0.244 nan 8.230 nan 0.000 0.569 116 K N 1.453 121.198 120.400 -1.091 0.000 2.466 116 K HA 0.307 4.625 4.320 -0.004 0.000 0.278 116 K C 1.213 177.592 176.600 -0.369 0.000 1.048 116 K CA 1.296 57.011 56.287 -0.954 0.000 1.088 116 K CB -0.225 31.634 32.500 -1.069 0.000 0.884 116 K HN 0.659 nan 8.250 nan 0.000 0.478 117 G N 2.491 111.184 108.800 -0.178 0.000 2.179 117 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.260 117 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.260 117 G C 0.276 175.152 174.900 -0.040 0.000 0.977 117 G CA 0.752 45.808 45.100 -0.073 0.000 0.641 117 G HN 0.829 nan 8.290 nan 0.000 0.533 118 T N -2.067 112.464 114.554 -0.038 0.000 2.810 118 T HA 0.513 4.861 4.350 -0.004 0.000 0.277 118 T C 0.058 174.798 174.700 0.066 0.000 0.973 118 T CA 0.325 62.435 62.100 0.017 0.000 0.949 118 T CB 1.725 70.623 68.868 0.049 0.000 1.075 118 T HN 0.109 nan 8.240 nan 0.000 0.537 119 D N 0.963 121.405 120.400 0.070 0.000 2.508 119 D HA 0.137 4.774 4.640 -0.004 0.000 0.224 119 D C 1.532 177.913 176.300 0.135 0.000 1.171 119 D CA -0.491 53.553 54.000 0.072 0.000 1.006 119 D CB -0.314 40.502 40.800 0.026 0.000 1.073 119 D HN 0.507 nan 8.370 nan 0.000 0.513 120 V N 1.757 121.798 119.914 0.212 0.000 3.078 120 V HA -0.175 3.943 4.120 -0.004 0.000 0.265 120 V C 2.045 178.339 176.094 0.333 0.000 1.122 120 V CA 1.282 63.813 62.300 0.385 0.000 1.141 120 V CB -0.555 31.473 31.823 0.342 0.000 0.735 120 V HN 0.535 nan 8.190 nan 0.000 0.498 121 Q N 1.966 121.872 119.800 0.177 0.000 2.226 121 Q HA -0.182 4.155 4.340 -0.004 0.000 0.204 121 Q C 2.071 178.113 176.000 0.070 0.000 0.975 121 Q CA 2.382 58.260 55.803 0.125 0.000 0.866 121 Q CB -0.393 28.392 28.738 0.078 0.000 0.915 121 Q HN 0.698 nan 8.270 nan 0.000 0.440 122 A N 0.228 123.033 122.820 -0.025 0.000 2.024 122 A HA -0.153 4.165 4.320 -0.004 0.000 0.220 122 A C 1.542 178.977 177.584 -0.249 0.000 1.164 122 A CA 1.095 53.021 52.037 -0.186 0.000 0.643 122 A CB -1.209 17.593 19.000 -0.329 0.000 0.806 122 A HN 0.613 nan 8.150 nan 0.000 0.451 123 W N -1.258 120.087 121.300 0.076 0.000 2.611 123 W HA 0.070 4.729 4.660 -0.003 0.000 0.251 123 W C 0.923 177.482 176.519 0.066 0.000 1.265 123 W CA -0.027 57.368 57.345 0.084 0.000 1.295 123 W CB 0.014 29.536 29.460 0.104 0.000 1.129 123 W HN 0.187 nan 8.180 nan 0.000 0.630 124 I N 0.266 120.956 120.570 0.201 0.000 3.976 124 I HA 0.069 4.237 4.170 -0.004 0.000 0.337 124 I C 1.053 177.212 176.117 0.069 0.000 1.359 124 I CA -0.667 60.714 61.300 0.134 0.000 1.098 124 I CB -0.993 37.087 38.000 0.134 0.000 1.027 124 I HN -0.117 nan 8.210 nan 0.000 0.394 125 R N 0.484 121.006 120.500 0.036 0.000 2.590 125 R HA 0.473 4.811 4.340 -0.004 0.000 0.274 125 R C 1.113 177.421 176.300 0.014 0.000 1.061 125 R CA 0.663 56.769 56.100 0.009 0.000 1.081 125 R CB 0.016 30.300 30.300 -0.027 0.000 0.984 125 R HN 0.196 nan 8.270 nan 0.000 0.448 126 G N 1.458 110.265 108.800 0.012 0.000 2.184 126 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.264 126 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.264 126 G C 0.025 174.935 174.900 0.017 0.000 0.975 126 G CA 0.204 45.311 45.100 0.012 0.000 0.642 126 G HN 0.744 nan 8.290 nan 0.000 0.536 127 c N 1.205 119.820 118.600 0.024 0.000 2.527 127 c HA 0.587 5.155 4.570 -0.004 0.000 0.396 127 c C 1.130 175.232 174.090 0.019 0.000 1.289 127 c CA -0.599 55.744 56.329 0.024 0.000 2.047 127 c CB 0.481 43.010 42.510 0.032 0.000 2.568 127 c HN 0.451 nan 8.230 nan 0.000 0.573 128 R N 3.192 123.701 120.500 0.015 0.000 2.565 128 R HA 0.450 4.788 4.340 -0.004 0.000 0.286 128 R C -0.516 175.790 176.300 0.011 0.000 1.256 128 R CA -0.050 56.057 56.100 0.012 0.000 1.238 128 R CB 0.085 30.390 30.300 0.009 0.000 1.153 128 R HN 0.641 nan 8.270 nan 0.000 0.553 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502