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 2lhm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLDDNIA DDVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 0.000 176.593 176.600 -0.012 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 2 V N 4.494 124.389 119.914 -0.032 0.000 2.328 2 V HA 0.411 4.534 4.120 0.004 0.000 0.278 2 V C -0.295 175.820 176.094 0.035 0.000 1.021 2 V CA -0.610 61.727 62.300 0.060 0.000 0.838 2 V CB 0.256 32.110 31.823 0.053 0.000 0.999 2 V HN 0.552 nan 8.190 nan 0.000 0.447 3 F N 2.801 122.754 119.950 0.006 0.000 2.450 3 F HA 0.266 4.795 4.527 0.003 0.000 0.339 3 F C 1.256 177.013 175.800 -0.071 0.000 1.146 3 F CA 0.062 58.026 58.000 -0.060 0.000 1.267 3 F CB 0.631 39.547 39.000 -0.140 0.000 1.178 3 F HN 0.454 nan 8.300 nan 0.000 0.585 4 E N 2.191 122.441 120.200 0.084 0.000 2.319 4 E HA 0.147 4.499 4.350 0.004 0.000 0.268 4 E C 1.019 177.565 176.600 -0.090 0.000 1.050 4 E CA -0.547 55.866 56.400 0.020 0.000 0.878 4 E CB 1.101 30.805 29.700 0.005 0.000 1.066 4 E HN 0.603 nan 8.360 nan 0.000 0.406 5 R N 1.464 121.876 120.500 -0.147 0.000 2.115 5 R HA -0.214 4.129 4.340 0.004 0.000 0.239 5 R C 1.850 178.045 176.300 -0.175 0.000 1.133 5 R CA 2.411 58.341 56.100 -0.282 0.000 0.935 5 R CB -0.432 29.842 30.300 -0.043 0.000 0.853 5 R HN 0.611 nan 8.270 nan 0.000 0.433 6 c N 0.552 119.113 118.600 -0.065 0.000 2.435 6 c HA -0.027 4.546 4.570 0.004 0.000 0.279 6 c C 2.572 176.650 174.090 -0.020 0.000 1.321 6 c CA 0.746 57.056 56.329 -0.031 0.000 1.752 6 c CB -0.822 41.683 42.510 -0.008 0.000 1.959 6 c HN 0.660 nan 8.230 nan 0.000 0.500 7 E N 0.721 120.924 120.200 0.005 0.000 2.077 7 E HA -0.242 4.111 4.350 0.004 0.000 0.193 7 E C 2.056 178.724 176.600 0.114 0.000 0.989 7 E CA 1.184 57.630 56.400 0.077 0.000 0.800 7 E CB -0.185 29.578 29.700 0.105 0.000 0.746 7 E HN 0.545 nan 8.360 nan 0.000 0.452 8 L N 0.844 122.072 121.223 0.008 0.000 2.072 8 L HA -0.004 4.338 4.340 0.004 0.000 0.205 8 L C 2.320 179.064 176.870 -0.209 0.000 1.079 8 L CA 2.001 56.664 54.840 -0.295 0.000 0.752 8 L CB -0.670 41.017 42.059 -0.619 0.000 0.906 8 L HN 0.164 nan 8.230 nan 0.000 0.436 9 A N -0.060 122.678 122.820 -0.136 0.000 1.892 9 A HA -0.278 4.045 4.320 0.004 0.000 0.218 9 A C 2.459 180.021 177.584 -0.036 0.000 1.188 9 A CA 2.207 54.208 52.037 -0.060 0.000 0.631 9 A CB -0.641 18.347 19.000 -0.020 0.000 0.822 9 A HN 0.522 nan 8.150 nan 0.000 0.447 10 R N -1.245 119.242 120.500 -0.022 0.000 2.092 10 R HA -0.066 4.276 4.340 0.004 0.000 0.231 10 R C 2.293 178.585 176.300 -0.014 0.000 1.119 10 R CA 1.665 57.761 56.100 -0.006 0.000 0.970 10 R CB -0.598 29.707 30.300 0.008 0.000 0.864 10 R HN 0.587 nan 8.270 nan 0.000 0.440 11 T N 1.631 116.171 114.554 -0.023 0.000 2.708 11 T HA -0.084 4.269 4.350 0.004 0.000 0.266 11 T C 1.881 176.533 174.700 -0.080 0.000 1.037 11 T CA 1.040 63.121 62.100 -0.032 0.000 1.146 11 T CB -0.157 68.704 68.868 -0.011 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.594 121.745 121.223 -0.118 0.000 2.083 12 L HA -0.088 4.255 4.340 0.004 0.000 0.209 12 L C 2.717 179.529 176.870 -0.096 0.000 1.083 12 L CA 1.279 56.040 54.840 -0.131 0.000 0.752 12 L CB -0.505 41.481 42.059 -0.122 0.000 0.899 12 L HN 0.213 nan 8.230 nan 0.000 0.433 13 K N 0.644 121.016 120.400 -0.048 0.000 2.009 13 K HA -0.254 4.069 4.320 0.004 0.000 0.210 13 K C 2.332 178.916 176.600 -0.027 0.000 1.049 13 K CA 1.672 57.948 56.287 -0.020 0.000 0.929 13 K CB -0.075 32.426 32.500 0.002 0.000 0.714 13 K HN 0.087 nan 8.250 nan 0.000 0.440 14 R N 0.670 121.153 120.500 -0.028 0.000 2.127 14 R HA -0.097 4.246 4.340 0.004 0.000 0.238 14 R C 1.762 178.039 176.300 -0.038 0.000 1.134 14 R CA 1.269 57.355 56.100 -0.023 0.000 0.975 14 R CB -0.147 30.144 30.300 -0.015 0.000 0.865 14 R HN 0.222 nan 8.270 nan 0.000 0.447 15 L N -0.043 121.140 121.223 -0.067 0.000 2.599 15 L HA 0.222 4.565 4.340 0.004 0.000 0.230 15 L C 0.868 177.665 176.870 -0.122 0.000 1.141 15 L CA 0.426 55.207 54.840 -0.097 0.000 0.877 15 L CB 0.261 42.243 42.059 -0.128 0.000 1.009 15 L HN 0.591 nan 8.230 nan 0.000 0.447 16 G N -0.241 108.510 108.800 -0.082 0.000 2.225 16 G HA2 -0.278 3.685 3.960 0.004 0.000 0.264 16 G HA3 -0.278 3.685 3.960 0.004 0.000 0.264 16 G C 0.739 175.598 174.900 -0.069 0.000 1.060 16 G CA 0.190 45.262 45.100 -0.047 0.000 0.833 16 G HN 0.124 nan 8.290 nan 0.000 0.498 17 M N -0.093 119.423 119.600 -0.141 0.000 2.476 17 M HA 0.126 4.608 4.480 0.004 0.000 0.262 17 M C 0.979 177.343 176.300 0.105 0.000 1.111 17 M CA 0.236 55.402 55.300 -0.225 0.000 1.127 17 M CB -0.572 31.669 32.600 -0.600 0.000 1.376 17 M HN 0.303 nan 8.290 nan 0.000 0.465 18 D N 1.301 121.767 120.400 0.111 0.000 2.368 18 D HA 0.263 4.905 4.640 0.004 0.000 0.268 18 D C 1.172 177.581 176.300 0.182 0.000 1.298 18 D CA 1.410 55.512 54.000 0.170 0.000 0.938 18 D CB 0.029 40.894 40.800 0.107 0.000 1.101 18 D HN 0.582 nan 8.370 nan 0.000 0.509 19 G N 3.596 112.527 108.800 0.218 0.000 2.148 19 G HA2 -0.339 3.624 3.960 0.004 0.000 0.254 19 G HA3 -0.339 3.624 3.960 0.004 0.000 0.254 19 G C 0.231 175.226 174.900 0.158 0.000 0.981 19 G CA 0.145 45.336 45.100 0.152 0.000 0.670 19 G HN 0.609 nan 8.290 nan 0.000 0.528 20 Y N 2.311 122.715 120.300 0.174 0.000 2.677 20 Y HA 0.341 4.893 4.550 0.004 0.000 0.335 20 Y C 1.578 177.561 175.900 0.138 0.000 1.162 20 Y CA 0.417 58.608 58.100 0.151 0.000 1.483 20 Y CB 0.284 38.840 38.460 0.161 0.000 1.209 20 Y HN 0.360 nan 8.280 nan 0.000 0.528 21 R N 4.070 124.295 120.500 -0.458 0.000 3.516 21 R HA -0.217 4.125 4.340 0.004 0.000 0.271 21 R C 0.949 177.177 176.300 -0.120 0.000 1.098 21 R CA 0.967 56.888 56.100 -0.298 0.000 0.732 21 R CB -2.215 27.936 30.300 -0.248 0.000 1.152 21 R HN 1.383 nan 8.270 nan 0.000 0.455 22 G N -0.294 108.460 108.800 -0.076 0.000 2.143 22 G HA2 -0.317 3.646 3.960 0.004 0.000 0.248 22 G HA3 -0.317 3.646 3.960 0.004 0.000 0.248 22 G C 0.208 175.088 174.900 -0.033 0.000 0.991 22 G CA 0.344 45.419 45.100 -0.041 0.000 0.689 22 G HN 0.432 nan 8.290 nan 0.000 0.522 23 I N 2.268 122.835 120.570 -0.006 0.000 2.312 23 I HA 0.405 4.577 4.170 0.004 0.000 0.290 23 I C 1.156 177.296 176.117 0.039 0.000 1.008 23 I CA -0.301 60.935 61.300 -0.107 0.000 1.226 23 I CB 1.530 39.261 38.000 -0.449 0.000 1.371 23 I HN 0.315 nan 8.210 nan 0.000 0.468 24 S N 5.614 121.329 115.700 0.025 0.000 2.579 24 S HA 0.078 4.551 4.470 0.004 0.000 0.275 24 S C 1.001 175.716 174.600 0.190 0.000 1.345 24 S CA -0.615 57.652 58.200 0.112 0.000 1.031 24 S CB 1.107 64.363 63.200 0.093 0.000 0.892 24 S HN 0.629 nan 8.310 nan 0.000 0.529 25 L N 2.825 124.194 121.223 0.242 0.000 2.079 25 L HA -0.003 4.340 4.340 0.004 0.000 0.210 25 L C 2.636 179.651 176.870 0.242 0.000 1.081 25 L CA 2.421 57.435 54.840 0.291 0.000 0.752 25 L CB -1.483 40.684 42.059 0.180 0.000 0.896 25 L HN 0.972 nan 8.230 nan 0.000 0.433 26 A N -0.779 122.153 122.820 0.186 0.000 1.972 26 A HA -0.220 4.103 4.320 0.004 0.000 0.219 26 A C 2.137 179.812 177.584 0.152 0.000 1.169 26 A CA 1.829 53.984 52.037 0.196 0.000 0.635 26 A CB -0.719 18.403 19.000 0.205 0.000 0.810 26 A HN 0.629 nan 8.150 nan 0.000 0.446 27 N N -0.985 117.789 118.700 0.123 0.000 2.106 27 N HA -0.176 4.566 4.740 0.004 0.000 0.188 27 N C 1.639 177.164 175.510 0.025 0.000 1.029 27 N CA 1.537 54.649 53.050 0.103 0.000 0.848 27 N CB -0.402 38.130 38.487 0.076 0.000 1.007 27 N HN 0.767 nan 8.380 nan 0.000 0.423 28 W N 1.375 122.691 121.300 0.027 0.000 2.363 28 W HA 0.006 4.668 4.660 0.003 0.000 0.296 28 W C 2.467 179.019 176.519 0.054 0.000 1.212 28 W CA 0.274 57.603 57.345 -0.027 0.000 1.260 28 W CB -0.162 29.267 29.460 -0.052 0.000 1.131 28 W HN 0.027 nan 8.180 nan 0.000 0.530 29 M N -0.930 118.820 119.600 0.249 0.000 2.099 29 M HA -0.200 4.282 4.480 0.004 0.000 0.262 29 M C 2.238 178.491 176.300 -0.077 0.000 1.067 29 M CA 1.292 56.682 55.300 0.149 0.000 1.124 29 M CB -1.894 30.806 32.600 0.166 0.000 1.353 29 M HN 0.193 nan 8.290 nan 0.000 0.410 30 c N 0.783 119.177 118.600 -0.343 0.000 2.413 30 c HA -0.186 4.387 4.570 0.004 0.000 0.276 30 c C 2.829 176.867 174.090 -0.086 0.000 1.236 30 c CA 1.034 56.987 56.329 -0.626 0.000 1.735 30 c CB -1.276 40.954 42.510 -0.467 0.000 2.031 30 c HN 0.525 nan 8.230 nan 0.000 0.474 31 L N 2.089 123.351 121.223 0.065 0.000 1.970 31 L HA -0.012 4.330 4.340 0.004 0.000 0.212 31 L C 2.699 179.606 176.870 0.062 0.000 1.071 31 L CA 2.866 57.753 54.840 0.078 0.000 0.751 31 L CB -1.074 40.934 42.059 -0.085 0.000 0.889 31 L HN 0.362 nan 8.230 nan 0.000 0.432 32 A N -0.724 122.178 122.820 0.136 0.000 1.940 32 A HA -0.270 4.053 4.320 0.004 0.000 0.219 32 A C 2.306 179.800 177.584 -0.150 0.000 1.176 32 A CA 2.042 54.097 52.037 0.031 0.000 0.631 32 A CB -0.669 18.368 19.000 0.062 0.000 0.814 32 A HN 0.509 nan 8.150 nan 0.000 0.446 33 K N -0.700 119.533 120.400 -0.279 0.000 2.002 33 K HA -0.166 4.157 4.320 0.004 0.000 0.209 33 K C 1.541 177.757 176.600 -0.640 0.000 1.048 33 K CA 1.937 57.744 56.287 -0.800 0.000 0.930 33 K CB -0.669 31.398 32.500 -0.721 0.000 0.714 33 K HN 0.625 nan 8.250 nan 0.000 0.438 34 W N 1.179 122.377 121.300 -0.169 0.000 2.518 34 W HA 0.058 4.719 4.660 0.002 0.000 0.273 34 W C 2.067 178.548 176.519 -0.063 0.000 1.247 34 W CA 0.319 57.608 57.345 -0.093 0.000 1.288 34 W CB 0.216 29.641 29.460 -0.058 0.000 1.107 34 W HN 0.104 nan 8.180 nan 0.000 0.586 35 E N -0.222 120.034 120.200 0.094 0.000 2.033 35 E HA -0.103 4.250 4.350 0.004 0.000 0.189 35 E C 1.993 178.610 176.600 0.030 0.000 0.979 35 E CA 1.853 58.303 56.400 0.083 0.000 0.802 35 E CB -0.673 29.065 29.700 0.062 0.000 0.763 35 E HN 0.293 nan 8.360 nan 0.000 0.449 36 S N -1.931 113.739 115.700 -0.050 0.000 2.733 36 S HA 0.344 4.816 4.470 0.004 0.000 0.247 36 S C 1.317 175.849 174.600 -0.113 0.000 1.043 36 S CA 0.406 58.574 58.200 -0.054 0.000 1.066 36 S CB 1.067 64.241 63.200 -0.043 0.000 1.045 36 S HN 0.278 nan 8.310 nan 0.000 0.586 37 G N 1.432 110.080 108.800 -0.253 0.000 2.221 37 G HA2 -0.304 3.658 3.960 0.004 0.000 0.265 37 G HA3 -0.304 3.658 3.960 0.004 0.000 0.265 37 G C 0.213 174.942 174.900 -0.286 0.000 1.041 37 G CA 0.054 44.918 45.100 -0.393 0.000 0.807 37 G HN 0.871 nan 8.290 nan 0.000 0.502 38 Y N -3.176 117.073 120.300 -0.085 0.000 4.272 38 Y HA -0.190 4.363 4.550 0.005 0.000 0.232 38 Y C 0.786 176.700 175.900 0.022 0.000 1.149 38 Y CA 0.299 58.363 58.100 -0.059 0.000 1.961 38 Y CB -2.246 36.212 38.460 -0.004 0.000 1.611 38 Y HN 0.647 nan 8.280 nan 0.000 0.682 39 N N 0.955 119.711 118.700 0.094 0.000 2.437 39 N HA 0.282 5.024 4.740 0.004 0.000 0.259 39 N C 1.040 176.590 175.510 0.067 0.000 0.983 39 N CA 0.414 53.515 53.050 0.085 0.000 0.937 39 N CB 1.242 39.753 38.487 0.039 0.000 1.122 39 N HN 0.267 nan 8.380 nan 0.000 0.499 40 T N 0.837 115.451 114.554 0.100 0.000 3.055 40 T HA -0.095 4.257 4.350 0.004 0.000 0.265 40 T C 1.342 176.085 174.700 0.072 0.000 1.111 40 T CA 0.750 62.897 62.100 0.079 0.000 1.118 40 T CB -0.053 68.885 68.868 0.117 0.000 0.909 40 T HN 0.683 nan 8.240 nan 0.000 0.501 41 R N 1.211 121.750 120.500 0.065 0.000 2.334 41 R HA 0.586 4.929 4.340 0.004 0.000 0.216 41 R C 0.811 177.151 176.300 0.068 0.000 0.905 41 R CA -0.060 56.082 56.100 0.069 0.000 1.064 41 R CB -0.228 30.103 30.300 0.052 0.000 1.046 41 R HN 0.299 nan 8.270 nan 0.000 0.508 42 A N 1.738 124.592 122.820 0.057 0.000 2.540 42 A HA 0.241 4.564 4.320 0.004 0.000 0.239 42 A C 0.121 177.729 177.584 0.039 0.000 1.061 42 A CA 0.713 52.775 52.037 0.042 0.000 0.758 42 A CB 0.138 19.159 19.000 0.034 0.000 0.991 42 A HN 0.572 nan 8.150 nan 0.000 0.502 43 T N -0.263 114.292 114.554 0.002 0.000 2.933 43 T HA 0.597 4.950 4.350 0.004 0.000 0.305 43 T C -0.933 173.735 174.700 -0.053 0.000 1.092 43 T CA -0.834 61.215 62.100 -0.085 0.000 1.008 43 T CB 1.486 70.270 68.868 -0.141 0.000 1.102 43 T HN 0.741 nan 8.240 nan 0.000 0.469 44 N N 1.092 119.743 118.700 -0.081 0.000 2.519 44 N HA 0.367 5.109 4.740 0.004 0.000 0.286 44 N C -1.821 173.695 175.510 0.011 0.000 1.079 44 N CA -0.688 52.360 53.050 -0.004 0.000 0.878 44 N CB 1.145 39.645 38.487 0.022 0.000 1.375 44 N HN 0.742 nan 8.380 nan 0.000 0.514 45 Y N 3.379 123.637 120.300 -0.070 0.000 2.359 45 Y HA 0.374 4.926 4.550 0.003 0.000 0.334 45 Y C -0.482 175.408 175.900 -0.016 0.000 1.058 45 Y CA -0.501 57.569 58.100 -0.050 0.000 1.244 45 Y CB 0.555 38.995 38.460 -0.034 0.000 1.187 45 Y HN 0.488 nan 8.280 nan 0.000 0.510 46 N N 6.258 124.593 118.700 -0.608 0.000 2.589 46 N HA 0.230 4.972 4.740 0.004 0.000 0.232 46 N C 0.604 175.598 175.510 -0.860 0.000 1.015 46 N CA 0.350 53.108 53.050 -0.488 0.000 0.931 46 N CB 1.585 39.927 38.487 -0.242 0.000 1.150 46 N HN 0.863 nan 8.380 nan 0.000 0.512 47 A N 2.224 124.632 122.820 -0.686 0.000 1.986 47 A HA -0.127 4.196 4.320 0.004 0.000 0.220 47 A C 2.131 179.575 177.584 -0.233 0.000 1.171 47 A CA 1.986 53.761 52.037 -0.438 0.000 0.640 47 A CB -0.761 18.207 19.000 -0.053 0.000 0.811 47 A HN 0.611 nan 8.150 nan 0.000 0.451 48 G N 0.418 109.104 108.800 -0.191 0.000 2.469 48 G HA2 -0.271 3.692 3.960 0.004 0.000 0.219 48 G HA3 -0.271 3.692 3.960 0.004 0.000 0.219 48 G C 1.050 175.895 174.900 -0.092 0.000 1.150 48 G CA 1.593 46.630 45.100 -0.106 0.000 0.763 48 G HN 0.734 nan 8.290 nan 0.000 0.561 49 D N -2.285 118.036 120.400 -0.130 0.000 2.520 49 D HA 0.072 4.714 4.640 0.004 0.000 0.223 49 D C 1.106 177.355 176.300 -0.085 0.000 1.186 49 D CA -0.395 53.553 54.000 -0.088 0.000 0.821 49 D CB -0.167 40.591 40.800 -0.071 0.000 1.072 49 D HN 0.304 nan 8.370 nan 0.000 0.518 50 R N -0.167 120.246 120.500 -0.144 0.000 3.936 50 R HA -0.126 4.216 4.340 0.004 0.000 0.366 50 R C -0.147 176.190 176.300 0.063 0.000 1.158 50 R CA 0.996 57.103 56.100 0.011 0.000 0.969 50 R CB -2.840 27.520 30.300 0.099 0.000 1.504 50 R HN 0.494 nan 8.270 nan 0.000 0.538 51 S N -0.780 114.876 115.700 -0.073 0.000 2.718 51 S HA 0.740 5.213 4.470 0.004 0.000 0.300 51 S C 0.113 174.738 174.600 0.041 0.000 1.117 51 S CA -0.542 57.671 58.200 0.021 0.000 1.002 51 S CB 2.771 65.953 63.200 -0.030 0.000 1.092 51 S HN 0.101 nan 8.310 nan 0.000 0.542 52 T N 1.523 116.145 114.554 0.114 0.000 2.893 52 T HA 0.506 4.859 4.350 0.004 0.000 0.293 52 T C -1.673 172.986 174.700 -0.068 0.000 1.027 52 T CA -0.746 61.344 62.100 -0.017 0.000 0.988 52 T CB 1.360 70.123 68.868 -0.175 0.000 1.043 52 T HN 0.632 nan 8.240 nan 0.000 0.461 53 D N 1.667 121.985 120.400 -0.137 0.000 2.193 53 D HA 0.407 5.049 4.640 0.004 0.000 0.244 53 D C -0.920 175.308 176.300 -0.121 0.000 1.064 53 D CA -0.087 53.939 54.000 0.044 0.000 0.845 53 D CB 1.307 42.181 40.800 0.123 0.000 1.148 53 D HN 0.424 nan 8.370 nan 0.000 0.464 54 Y N 0.210 120.619 120.300 0.183 0.000 2.446 54 Y HA 0.507 5.060 4.550 0.005 0.000 0.345 54 Y C 1.147 177.134 175.900 0.145 0.000 0.984 54 Y CA -0.386 57.802 58.100 0.147 0.000 1.058 54 Y CB 2.180 40.721 38.460 0.135 0.000 1.220 54 Y HN 0.654 nan 8.280 nan 0.000 0.455 55 G N 1.762 110.709 108.800 0.245 0.000 2.741 55 G HA2 -0.301 3.662 3.960 0.004 0.000 0.222 55 G HA3 -0.301 3.662 3.960 0.004 0.000 0.222 55 G C 0.615 175.551 174.900 0.060 0.000 1.364 55 G CA -0.027 45.158 45.100 0.142 0.000 0.866 55 G HN 0.875 nan 8.290 nan 0.000 0.555 56 I N -1.001 119.525 120.570 -0.074 0.000 2.335 56 I HA -0.017 4.155 4.170 0.004 0.000 0.251 56 I C 2.008 177.930 176.117 -0.325 0.000 1.129 56 I CA 1.842 62.981 61.300 -0.269 0.000 1.402 56 I CB -0.137 37.575 38.000 -0.481 0.000 1.069 56 I HN 0.380 nan 8.210 nan 0.000 0.424 57 F N 0.525 120.496 119.950 0.034 0.000 2.695 57 F HA 0.224 4.753 4.527 0.005 0.000 0.303 57 F C 0.691 176.598 175.800 0.180 0.000 1.091 57 F CA -0.458 57.530 58.000 -0.020 0.000 1.300 57 F CB -0.242 38.738 39.000 -0.034 0.000 1.071 57 F HN -0.016 nan 8.300 nan 0.000 0.578 58 Q N 1.137 121.137 119.800 0.335 0.000 2.447 58 Q HA -0.208 4.134 4.340 0.004 0.000 0.348 58 Q C -0.271 176.047 176.000 0.529 0.000 1.421 58 Q CA 0.568 56.590 55.803 0.366 0.000 0.978 58 Q CB -1.762 27.160 28.738 0.306 0.000 1.191 58 Q HN 0.455 nan 8.270 nan 0.000 0.371 59 I N 1.234 122.101 120.570 0.496 0.000 2.471 59 I HA 0.062 4.234 4.170 0.004 0.000 0.286 59 I C 1.288 177.690 176.117 0.474 0.000 1.079 59 I CA 0.025 61.606 61.300 0.468 0.000 1.398 59 I CB 0.523 38.753 38.000 0.383 0.000 1.403 59 I HN 0.183 nan 8.210 nan 0.000 0.530 60 N N 4.009 123.004 118.700 0.491 0.000 2.514 60 N HA 0.004 4.746 4.740 0.004 0.000 0.277 60 N C 1.083 176.824 175.510 0.385 0.000 1.126 60 N CA -0.048 53.249 53.050 0.412 0.000 0.978 60 N CB 1.331 40.020 38.487 0.337 0.000 1.106 60 N HN 0.718 nan 8.380 nan 0.000 0.461 61 S N 3.405 119.286 115.700 0.303 0.000 2.507 61 S HA -0.123 4.349 4.470 0.004 0.000 0.235 61 S C 1.743 176.332 174.600 -0.019 0.000 0.988 61 S CA 0.512 58.833 58.200 0.203 0.000 0.944 61 S CB -0.020 63.365 63.200 0.308 0.000 0.762 61 S HN 0.719 nan 8.310 nan 0.000 0.526 62 R N -0.264 120.136 120.500 -0.168 0.000 2.092 62 R HA -0.009 4.333 4.340 0.004 0.000 0.231 62 R C 1.126 176.962 176.300 -0.772 0.000 1.119 62 R CA 1.622 57.403 56.100 -0.532 0.000 0.970 62 R CB -0.166 29.650 30.300 -0.808 0.000 0.864 62 R HN 0.608 nan 8.270 nan 0.000 0.440 63 Y N -3.391 116.678 120.300 -0.384 0.000 2.585 63 Y HA 0.183 4.735 4.550 0.004 0.000 0.272 63 Y C 1.129 176.562 175.900 -0.779 0.000 1.119 63 Y CA -0.440 57.205 58.100 -0.759 0.000 1.255 63 Y CB -0.029 37.576 38.460 -1.425 0.000 1.284 63 Y HN 0.024 nan 8.280 nan 0.000 0.499 64 W N -0.145 121.226 121.300 0.118 0.000 2.683 64 W HA 0.295 4.957 4.660 0.004 0.000 0.267 64 W C 0.530 177.050 176.519 0.003 0.000 1.243 64 W CA -0.042 57.331 57.345 0.046 0.000 1.380 64 W CB 0.054 29.551 29.460 0.062 0.000 1.063 64 W HN -0.019 nan 8.180 nan 0.000 0.599 65 c N -0.360 118.351 118.600 0.184 0.000 2.971 65 c HA 0.687 5.259 4.570 0.004 0.000 0.310 65 c C -0.487 173.607 174.090 0.006 0.000 1.285 65 c CA -1.377 54.994 56.329 0.070 0.000 1.593 65 c CB 0.956 43.485 42.510 0.032 0.000 2.076 65 c HN 0.185 nan 8.230 nan 0.000 0.472 66 N N 0.753 119.439 118.700 -0.023 0.000 2.421 66 N HA 0.487 5.230 4.740 0.004 0.000 0.285 66 N C 0.031 175.507 175.510 -0.058 0.000 1.027 66 N CA -0.094 52.941 53.050 -0.025 0.000 0.918 66 N CB 1.090 39.573 38.487 -0.006 0.000 1.152 66 N HN 0.866 nan 8.380 nan 0.000 0.485 67 D N 1.952 122.339 120.400 -0.022 0.000 2.500 67 D HA 0.196 4.838 4.640 0.004 0.000 0.217 67 D C 1.213 177.530 176.300 0.028 0.000 1.159 67 D CA 0.343 54.341 54.000 -0.004 0.000 0.828 67 D CB -0.334 40.511 40.800 0.076 0.000 1.039 67 D HN 0.702 nan 8.370 nan 0.000 0.512 68 G N 2.383 111.193 108.800 0.016 0.000 2.562 68 G HA2 -0.471 3.492 3.960 0.004 0.000 0.241 68 G HA3 -0.471 3.492 3.960 0.004 0.000 0.241 68 G C 1.051 175.965 174.900 0.024 0.000 1.120 68 G CA 0.932 46.041 45.100 0.016 0.000 0.673 68 G HN 0.628 nan 8.290 nan 0.000 0.519 69 K N 0.537 120.963 120.400 0.044 0.000 2.437 69 K HA 0.373 4.695 4.320 0.004 0.000 0.198 69 K C -0.044 176.592 176.600 0.059 0.000 1.024 69 K CA 0.617 56.932 56.287 0.046 0.000 1.148 69 K CB 0.222 32.751 32.500 0.049 0.000 0.860 69 K HN 0.245 nan 8.250 nan 0.000 0.515 70 T N 4.406 118.989 114.554 0.048 0.000 2.743 70 T HA 0.273 4.626 4.350 0.004 0.000 0.292 70 T C -2.549 172.145 174.700 -0.010 0.000 0.972 70 T CA -1.627 60.492 62.100 0.032 0.000 0.967 70 T CB 1.368 70.248 68.868 0.020 0.000 0.926 70 T HN 0.148 nan 8.240 nan 0.000 0.459 71 P HA 0.265 nan 4.420 nan 0.000 0.271 71 P C 0.984 178.249 177.300 -0.059 0.000 1.216 71 P CA 0.140 63.224 63.100 -0.026 0.000 0.776 71 P CB 0.412 32.104 31.700 -0.013 0.000 0.881 72 G N 1.290 110.056 108.800 -0.057 0.000 2.187 72 G HA2 -0.156 3.807 3.960 0.004 0.000 0.261 72 G HA3 -0.156 3.807 3.960 0.004 0.000 0.261 72 G C 0.475 175.304 174.900 -0.118 0.000 1.000 72 G CA 0.197 45.253 45.100 -0.073 0.000 0.718 72 G HN 0.901 nan 8.290 nan 0.000 0.519 73 A N -1.106 121.641 122.820 -0.121 0.000 2.332 73 A HA 0.853 5.176 4.320 0.004 0.000 0.258 73 A C 0.763 178.271 177.584 -0.126 0.000 1.087 73 A CA 0.371 52.306 52.037 -0.169 0.000 0.802 73 A CB 1.034 19.956 19.000 -0.130 0.000 1.042 73 A HN 1.885 nan 8.150 nan 0.000 0.489 74 V N -1.147 118.671 119.914 -0.161 0.000 3.074 74 V HA 0.772 4.894 4.120 0.004 0.000 0.314 74 V C -0.481 175.551 176.094 -0.103 0.000 1.117 74 V CA -0.885 61.353 62.300 -0.105 0.000 1.014 74 V CB 2.132 33.900 31.823 -0.092 0.000 1.057 74 V HN 0.843 nan 8.190 nan 0.000 0.438 75 N N 0.771 119.438 118.700 -0.055 0.000 2.791 75 N HA 0.537 5.280 4.740 0.004 0.000 0.265 75 N C 0.620 176.073 175.510 -0.095 0.000 1.580 75 N CA 0.205 53.237 53.050 -0.030 0.000 0.809 75 N CB 1.047 39.547 38.487 0.022 0.000 1.178 75 N HN 1.018 nan 8.380 nan 0.000 0.499 76 A N 0.246 122.998 122.820 -0.113 0.000 1.978 76 A HA -0.114 4.208 4.320 0.004 0.000 0.220 76 A C 1.859 179.247 177.584 -0.326 0.000 1.170 76 A CA 1.265 53.215 52.037 -0.146 0.000 0.636 76 A CB -0.506 18.490 19.000 -0.006 0.000 0.810 76 A HN 0.655 nan 8.150 nan 0.000 0.448 77 c N -2.068 116.449 118.600 -0.139 0.000 2.594 77 c HA 0.243 4.815 4.570 0.004 0.000 0.265 77 c C 0.606 174.573 174.090 -0.207 0.000 1.351 77 c CA 0.271 56.520 56.329 -0.132 0.000 1.744 77 c CB -1.814 40.738 42.510 0.070 0.000 1.890 77 c HN 0.827 nan 8.230 nan 0.000 0.551 78 H N -1.066 118.057 119.070 0.087 0.000 2.819 78 H HA -0.124 4.435 4.556 0.004 0.000 0.315 78 H C -0.424 174.927 175.328 0.038 0.000 1.242 78 H CA 0.262 56.340 56.048 0.051 0.000 1.157 78 H CB -1.865 27.922 29.762 0.041 0.000 1.451 78 H HN 0.437 nan 8.280 nan 0.000 0.430 79 L N -0.132 121.144 121.223 0.087 0.000 2.393 79 L HA 0.455 4.797 4.340 0.004 0.000 0.260 79 L C 0.329 177.205 176.870 0.011 0.000 1.002 79 L CA -0.975 53.896 54.840 0.051 0.000 0.818 79 L CB 2.198 44.281 42.059 0.040 0.000 1.369 79 L HN 0.223 nan 8.230 nan 0.000 0.412 80 S N -0.195 115.499 115.700 -0.010 0.000 2.549 80 S HA 0.054 4.527 4.470 0.004 0.000 0.279 80 S C 1.086 175.616 174.600 -0.118 0.000 1.321 80 S CA -0.654 57.515 58.200 -0.052 0.000 1.054 80 S CB 0.839 64.016 63.200 -0.037 0.000 0.899 80 S HN 0.715 nan 8.310 nan 0.000 0.497 81 c N 3.760 122.211 118.600 -0.247 0.000 2.419 81 c HA -0.035 4.538 4.570 0.004 0.000 0.281 81 c C 3.035 176.871 174.090 -0.424 0.000 1.336 81 c CA 1.050 57.063 56.329 -0.527 0.000 1.770 81 c CB -1.802 39.944 42.510 -1.273 0.000 1.929 81 c HN 1.013 nan 8.230 nan 0.000 0.509 82 S N 1.034 116.588 115.700 -0.244 0.000 2.383 82 S HA -0.175 4.298 4.470 0.004 0.000 0.229 82 S C 2.022 176.604 174.600 -0.031 0.000 1.030 82 S CA 1.588 59.736 58.200 -0.086 0.000 1.002 82 S CB -0.271 62.903 63.200 -0.045 0.000 0.829 82 S HN 0.649 nan 8.310 nan 0.000 0.467 83 A N 0.953 123.751 122.820 -0.036 0.000 2.024 83 A HA 0.094 4.417 4.320 0.004 0.000 0.220 83 A C 1.835 179.434 177.584 0.025 0.000 1.164 83 A CA 1.144 53.181 52.037 0.000 0.000 0.643 83 A CB -0.557 18.445 19.000 0.004 0.000 0.806 83 A HN 0.616 nan 8.150 nan 0.000 0.451 84 L N -0.768 120.474 121.223 0.033 0.000 2.627 84 L HA 0.199 4.541 4.340 0.004 0.000 0.232 84 L C 0.758 177.694 176.870 0.109 0.000 1.150 84 L CA -0.014 54.875 54.840 0.083 0.000 0.917 84 L CB -0.082 42.053 42.059 0.126 0.000 1.104 84 L HN 0.321 nan 8.230 nan 0.000 0.445 85 L N -1.697 119.580 121.223 0.092 0.000 2.906 85 L HA 0.269 4.612 4.340 0.004 0.000 0.255 85 L C 0.398 177.309 176.870 0.069 0.000 1.166 85 L CA -0.199 54.702 54.840 0.103 0.000 0.977 85 L CB 0.244 42.380 42.059 0.129 0.000 1.313 85 L HN 0.089 nan 8.230 nan 0.000 0.549 86 D N 0.351 120.785 120.400 0.056 0.000 2.383 86 D HA 0.013 4.655 4.640 0.004 0.000 0.248 86 D C 0.526 176.855 176.300 0.049 0.000 1.170 86 D CA -0.024 54.001 54.000 0.042 0.000 0.977 86 D CB 1.370 42.190 40.800 0.034 0.000 1.120 86 D HN -0.085 nan 8.370 nan 0.000 0.481 87 D N -0.307 120.112 120.400 0.032 0.000 2.348 87 D HA -0.077 4.565 4.640 0.004 0.000 0.216 87 D C 0.423 176.764 176.300 0.068 0.000 0.970 87 D CA 0.462 54.477 54.000 0.025 0.000 0.889 87 D CB -0.065 40.717 40.800 -0.030 0.000 0.912 87 D HN 0.332 nan 8.370 nan 0.000 0.524 88 N N 1.165 119.907 118.700 0.069 0.000 2.456 88 N HA 0.113 4.856 4.740 0.004 0.000 0.288 88 N C 0.509 176.068 175.510 0.082 0.000 1.059 88 N CA -0.266 52.834 53.050 0.082 0.000 0.946 88 N CB 1.442 39.955 38.487 0.043 0.000 1.150 88 N HN -0.021 nan 8.380 nan 0.000 0.479 89 I N 0.765 121.380 120.570 0.075 0.000 3.877 89 I HA 0.324 4.496 4.170 0.004 0.000 0.332 89 I C 1.303 177.420 176.117 -0.000 0.000 1.525 89 I CA -0.507 60.800 61.300 0.013 0.000 1.146 89 I CB 0.284 38.234 38.000 -0.082 0.000 1.137 89 I HN 0.372 nan 8.210 nan 0.000 0.424 90 A N 1.616 124.439 122.820 0.006 0.000 1.908 90 A HA -0.186 4.136 4.320 0.004 0.000 0.218 90 A C 1.893 179.469 177.584 -0.013 0.000 1.181 90 A CA 2.144 54.173 52.037 -0.013 0.000 0.627 90 A CB -0.472 18.524 19.000 -0.006 0.000 0.818 90 A HN 0.487 nan 8.150 nan 0.000 0.445 91 D N 0.038 120.443 120.400 0.009 0.000 2.117 91 D HA -0.089 4.554 4.640 0.004 0.000 0.198 91 D C 1.387 177.708 176.300 0.035 0.000 0.982 91 D CA 1.526 55.538 54.000 0.019 0.000 0.828 91 D CB -0.513 40.304 40.800 0.029 0.000 0.967 91 D HN 0.507 nan 8.370 nan 0.000 0.464 92 D N 0.005 120.442 120.400 0.062 0.000 2.117 92 D HA -0.109 4.533 4.640 0.004 0.000 0.197 92 D C 2.199 178.585 176.300 0.143 0.000 0.987 92 D CA 0.516 54.604 54.000 0.147 0.000 0.829 92 D CB -0.134 40.754 40.800 0.146 0.000 0.961 92 D HN 0.028 nan 8.370 nan 0.000 0.460 93 V N 0.887 120.829 119.914 0.047 0.000 2.307 93 V HA -0.213 3.910 4.120 0.004 0.000 0.245 93 V C 2.394 178.351 176.094 -0.228 0.000 1.045 93 V CA 1.783 64.006 62.300 -0.129 0.000 1.024 93 V CB -0.768 30.954 31.823 -0.168 0.000 0.651 93 V HN 0.257 nan 8.190 nan 0.000 0.449 94 A N -1.298 121.437 122.820 -0.141 0.000 1.933 94 A HA -0.293 4.029 4.320 0.004 0.000 0.218 94 A C 2.400 179.911 177.584 -0.122 0.000 1.175 94 A CA 2.159 54.113 52.037 -0.138 0.000 0.628 94 A CB -1.111 17.850 19.000 -0.065 0.000 0.814 94 A HN 0.613 nan 8.150 nan 0.000 0.444 95 c N -0.980 117.577 118.600 -0.071 0.000 2.476 95 c HA 0.201 4.774 4.570 0.004 0.000 0.278 95 c C 3.185 177.185 174.090 -0.151 0.000 1.274 95 c CA 1.014 57.308 56.329 -0.059 0.000 1.713 95 c CB -1.267 41.259 42.510 0.026 0.000 2.039 95 c HN 0.685 nan 8.230 nan 0.000 0.484 96 A N 0.314 123.041 122.820 -0.154 0.000 1.940 96 A HA -0.216 4.107 4.320 0.004 0.000 0.219 96 A C 2.191 179.673 177.584 -0.170 0.000 1.176 96 A CA 1.948 53.886 52.037 -0.165 0.000 0.631 96 A CB -0.603 18.061 19.000 -0.561 0.000 0.814 96 A HN 0.772 nan 8.150 nan 0.000 0.446 97 K N -1.039 119.166 120.400 -0.324 0.000 2.057 97 K HA -0.172 4.150 4.320 0.004 0.000 0.207 97 K C 2.340 178.901 176.600 -0.066 0.000 1.049 97 K CA 1.545 57.619 56.287 -0.356 0.000 0.931 97 K CB -0.128 31.959 32.500 -0.689 0.000 0.714 97 K HN 0.381 nan 8.250 nan 0.000 0.440 98 R N 1.224 121.658 120.500 -0.111 0.000 2.075 98 R HA -0.088 4.255 4.340 0.004 0.000 0.232 98 R C 1.875 178.068 176.300 -0.177 0.000 1.126 98 R CA 1.323 57.390 56.100 -0.054 0.000 0.963 98 R CB -0.724 29.568 30.300 -0.013 0.000 0.858 98 R HN -0.054 nan 8.270 nan 0.000 0.435 99 V N 0.889 120.498 119.914 -0.508 0.000 2.287 99 V HA -0.257 3.866 4.120 0.004 0.000 0.248 99 V C 2.290 178.183 176.094 -0.336 0.000 1.053 99 V CA 1.957 63.704 62.300 -0.921 0.000 1.027 99 V CB -0.743 30.366 31.823 -1.190 0.000 0.646 99 V HN 0.477 nan 8.190 nan 0.000 0.447 100 V N -1.404 118.457 119.914 -0.088 0.000 3.305 100 V HA -0.056 4.066 4.120 0.004 0.000 0.269 100 V C 2.166 178.287 176.094 0.045 0.000 1.157 100 V CA 1.336 63.650 62.300 0.024 0.000 1.157 100 V CB -1.036 30.887 31.823 0.166 0.000 0.772 100 V HN 0.437 nan 8.190 nan 0.000 0.498 101 R N 0.411 120.949 120.500 0.063 0.000 2.276 101 R HA 0.088 4.430 4.340 0.004 0.000 0.203 101 R C 0.095 176.418 176.300 0.038 0.000 1.017 101 R CA 0.476 56.617 56.100 0.067 0.000 1.010 101 R CB -0.122 30.239 30.300 0.101 0.000 0.900 101 R HN 0.542 nan 8.270 nan 0.000 0.469 102 D N 0.131 120.552 120.400 0.035 0.000 2.313 102 D HA 0.082 4.724 4.640 0.004 0.000 0.247 102 D C -1.363 174.929 176.300 -0.012 0.000 1.094 102 D CA -2.123 51.897 54.000 0.032 0.000 0.925 102 D CB 0.878 41.724 40.800 0.076 0.000 1.188 102 D HN -0.194 nan 8.370 nan 0.000 0.430 103 P HA -0.245 nan 4.420 nan 0.000 0.217 103 P C 1.163 178.434 177.300 -0.049 0.000 1.158 103 P CA 1.436 64.517 63.100 -0.032 0.000 0.887 103 P CB 0.319 32.002 31.700 -0.028 0.000 0.792 104 Q N -0.794 118.973 119.800 -0.056 0.000 2.181 104 Q HA -0.075 4.267 4.340 0.004 0.000 0.205 104 Q C 1.440 177.374 176.000 -0.111 0.000 0.980 104 Q CA 1.295 57.054 55.803 -0.073 0.000 0.862 104 Q CB -0.590 28.101 28.738 -0.078 0.000 0.905 104 Q HN 0.314 nan 8.270 nan 0.000 0.429 105 G N 0.798 109.528 108.800 -0.117 0.000 2.547 105 G HA2 -0.370 3.592 3.960 0.004 0.000 0.271 105 G HA3 -0.370 3.592 3.960 0.004 0.000 0.271 105 G C 0.459 175.230 174.900 -0.216 0.000 1.209 105 G CA 0.123 45.126 45.100 -0.162 0.000 0.959 105 G HN 0.419 nan 8.290 nan 0.000 0.563 106 I N 1.353 121.701 120.570 -0.370 0.000 2.756 106 I HA -0.007 4.166 4.170 0.004 0.000 0.262 106 I C 2.723 178.642 176.117 -0.330 0.000 1.225 106 I CA 1.358 62.375 61.300 -0.473 0.000 1.472 106 I CB -0.186 37.119 38.000 -1.158 0.000 1.094 106 I HN 0.490 nan 8.210 nan 0.000 0.454 107 R N 0.405 120.747 120.500 -0.263 0.000 2.285 107 R HA -0.066 4.276 4.340 0.004 0.000 0.213 107 R C 2.250 178.570 176.300 0.034 0.000 1.068 107 R CA 0.876 56.973 56.100 -0.005 0.000 1.004 107 R CB -0.345 29.967 30.300 0.019 0.000 0.873 107 R HN 0.399 nan 8.270 nan 0.000 0.467 108 A N 0.653 123.430 122.820 -0.072 0.000 2.024 108 A HA -0.142 4.181 4.320 0.004 0.000 0.220 108 A C 0.366 177.849 177.584 -0.169 0.000 1.164 108 A CA 0.717 52.640 52.037 -0.189 0.000 0.643 108 A CB -0.172 18.586 19.000 -0.404 0.000 0.806 108 A HN 0.293 nan 8.150 nan 0.000 0.451 109 W N -0.422 120.894 121.300 0.027 0.000 2.291 109 W HA 0.376 5.038 4.660 0.004 0.000 0.312 109 W C 0.993 177.592 176.519 0.134 0.000 1.061 109 W CA -0.900 56.500 57.345 0.092 0.000 1.296 109 W CB 1.260 30.778 29.460 0.096 0.000 1.223 109 W HN 0.005 nan 8.180 nan 0.000 0.421 110 V N 4.892 124.980 119.914 0.290 0.000 2.407 110 V HA -0.293 3.830 4.120 0.004 0.000 0.248 110 V C 2.138 178.349 176.094 0.194 0.000 1.055 110 V CA 2.799 65.222 62.300 0.203 0.000 1.049 110 V CB -0.406 31.491 31.823 0.124 0.000 0.662 110 V HN 0.641 nan 8.190 nan 0.000 0.455 111 A N -1.344 121.607 122.820 0.219 0.000 2.024 111 A HA -0.293 4.029 4.320 0.004 0.000 0.220 111 A C 1.894 179.531 177.584 0.088 0.000 1.164 111 A CA 1.960 54.069 52.037 0.121 0.000 0.643 111 A CB -0.981 18.125 19.000 0.176 0.000 0.806 111 A HN 0.864 nan 8.150 nan 0.000 0.451 112 W N 0.650 121.975 121.300 0.042 0.000 2.381 112 W HA -0.147 4.516 4.660 0.004 0.000 0.301 112 W C 2.315 178.808 176.519 -0.044 0.000 1.205 112 W CA 1.829 59.165 57.345 -0.015 0.000 1.285 112 W CB -0.083 29.379 29.460 0.003 0.000 1.133 112 W HN 0.264 nan 8.180 nan 0.000 0.521 113 R N -0.035 120.549 120.500 0.141 0.000 2.075 113 R HA -0.143 4.199 4.340 0.004 0.000 0.232 113 R C 1.892 178.078 176.300 -0.190 0.000 1.126 113 R CA 1.674 57.745 56.100 -0.047 0.000 0.963 113 R CB -0.801 29.556 30.300 0.096 0.000 0.858 113 R HN 0.206 nan 8.270 nan 0.000 0.435 114 N N 0.365 118.977 118.700 -0.148 0.000 2.216 114 N HA -0.088 4.654 4.740 0.004 0.000 0.183 114 N C 1.526 176.836 175.510 -0.335 0.000 1.017 114 N CA 1.112 54.037 53.050 -0.208 0.000 0.861 114 N CB 0.010 38.390 38.487 -0.177 0.000 0.986 114 N HN 0.206 nan 8.380 nan 0.000 0.428 115 R N -0.816 119.424 120.500 -0.434 0.000 2.307 115 R HA 0.306 4.649 4.340 0.004 0.000 0.200 115 R C 1.181 177.207 176.300 -0.458 0.000 0.893 115 R CA 0.211 55.945 56.100 -0.610 0.000 1.042 115 R CB 0.086 29.698 30.300 -1.146 0.000 1.059 115 R HN 0.261 nan 8.270 nan 0.000 0.530 116 c N 0.028 118.295 118.600 -0.555 0.000 2.878 116 c HA 0.180 4.753 4.570 0.004 0.000 0.490 116 c C 1.241 174.865 174.090 -0.778 0.000 1.339 116 c CA -0.472 55.495 56.329 -0.603 0.000 2.353 116 c CB 0.137 42.168 42.510 -0.799 0.000 3.174 116 c HN 0.389 nan 8.230 nan 0.000 0.569 117 Q N 2.090 121.197 119.800 -1.155 0.000 2.315 117 Q HA 0.023 4.366 4.340 0.004 0.000 0.289 117 Q C -0.112 175.640 176.000 -0.414 0.000 1.044 117 Q CA 0.857 56.088 55.803 -0.953 0.000 0.920 117 Q CB -0.031 28.136 28.738 -0.952 0.000 1.214 117 Q HN 0.656 nan 8.270 nan 0.000 0.392 118 N N 1.537 120.087 118.700 -0.250 0.000 2.708 118 N HA -0.224 4.518 4.740 0.004 0.000 0.249 118 N C -1.169 174.275 175.510 -0.110 0.000 1.097 118 N CA 0.752 53.726 53.050 -0.126 0.000 0.710 118 N CB -0.368 38.063 38.487 -0.095 0.000 1.032 118 N HN 0.534 nan 8.380 nan 0.000 0.551 119 R N 0.207 120.637 120.500 -0.117 0.000 2.873 119 R HA 0.313 4.656 4.340 0.004 0.000 0.264 119 R C -0.553 175.742 176.300 -0.008 0.000 1.026 119 R CA -0.841 55.221 56.100 -0.063 0.000 1.002 119 R CB 0.637 30.905 30.300 -0.053 0.000 1.174 119 R HN -0.001 nan 8.270 nan 0.000 0.488 120 D N 1.757 122.166 120.400 0.014 0.000 2.383 120 D HA 0.048 4.690 4.640 0.004 0.000 0.245 120 D C 0.941 177.291 176.300 0.084 0.000 1.263 120 D CA -0.202 53.819 54.000 0.035 0.000 0.936 120 D CB 0.708 41.518 40.800 0.017 0.000 1.053 120 D HN 0.375 nan 8.370 nan 0.000 0.507 121 V N 1.919 121.913 119.914 0.133 0.000 3.647 121 V HA 0.141 4.263 4.120 0.004 0.000 0.279 121 V C 1.930 178.187 176.094 0.272 0.000 1.314 121 V CA -0.000 62.475 62.300 0.292 0.000 1.125 121 V CB -0.586 31.405 31.823 0.281 0.000 0.907 121 V HN 0.313 nan 8.190 nan 0.000 0.434 122 R N 2.079 122.659 120.500 0.133 0.000 2.139 122 R HA -0.229 4.114 4.340 0.004 0.000 0.243 122 R C 2.380 178.714 176.300 0.057 0.000 1.145 122 R CA 2.061 58.219 56.100 0.097 0.000 0.976 122 R CB -0.548 29.785 30.300 0.055 0.000 0.866 122 R HN 0.860 nan 8.270 nan 0.000 0.449 123 Q N 0.044 119.824 119.800 -0.034 0.000 2.197 123 Q HA -0.233 4.109 4.340 0.004 0.000 0.207 123 Q C 1.217 177.123 176.000 -0.157 0.000 0.984 123 Q CA 1.786 57.500 55.803 -0.150 0.000 0.869 123 Q CB -0.600 27.955 28.738 -0.305 0.000 0.906 123 Q HN 0.470 nan 8.270 nan 0.000 0.426 124 Y N 1.178 121.527 120.300 0.081 0.000 2.352 124 Y HA -0.076 4.476 4.550 0.003 0.000 0.292 124 Y C 2.257 178.197 175.900 0.067 0.000 1.136 124 Y CA 1.155 59.313 58.100 0.097 0.000 1.227 124 Y CB 0.213 38.756 38.460 0.137 0.000 0.991 124 Y HN 0.234 nan 8.280 nan 0.000 0.545 125 V N -1.840 118.179 119.914 0.175 0.000 3.477 125 V HA 0.147 4.270 4.120 0.004 0.000 0.297 125 V C 0.378 176.509 176.094 0.062 0.000 1.433 125 V CA -0.464 61.902 62.300 0.110 0.000 1.052 125 V CB -0.820 31.072 31.823 0.114 0.000 0.895 125 V HN 0.295 nan 8.190 nan 0.000 0.438 126 Q N 1.395 121.221 119.800 0.043 0.000 2.311 126 Q HA 0.482 4.825 4.340 0.004 0.000 0.272 126 Q C 1.023 177.033 176.000 0.017 0.000 1.012 126 Q CA 0.539 56.356 55.803 0.023 0.000 0.891 126 Q CB 0.664 29.407 28.738 0.009 0.000 1.201 126 Q HN 1.010 nan 8.270 nan 0.000 0.391 127 G N 1.970 110.779 108.800 0.016 0.000 2.155 127 G HA2 -0.315 3.647 3.960 0.004 0.000 0.257 127 G HA3 -0.315 3.647 3.960 0.004 0.000 0.257 127 G C 0.447 175.355 174.900 0.012 0.000 0.983 127 G CA 0.171 45.278 45.100 0.012 0.000 0.676 127 G HN 0.761 nan 8.290 nan 0.000 0.528 128 c N 0.223 118.833 118.600 0.017 0.000 2.696 128 c HA 0.542 5.115 4.570 0.004 0.000 0.264 128 c C 2.300 176.398 174.090 0.014 0.000 1.288 128 c CA 0.556 56.893 56.329 0.014 0.000 1.717 128 c CB -0.886 41.633 42.510 0.016 0.000 1.893 128 c HN 2.060 nan 8.230 nan 0.000 0.577 129 G N 1.350 110.160 108.800 0.016 0.000 2.176 129 G HA2 -0.159 3.803 3.960 0.004 0.000 0.252 129 G HA3 -0.159 3.803 3.960 0.004 0.000 0.252 129 G C 0.043 174.954 174.900 0.018 0.000 1.024 129 G CA 0.590 45.700 45.100 0.016 0.000 0.755 129 G HN 0.911 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556