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 1lhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWP 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 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 4.776 124.684 119.914 -0.009 0.000 2.313 2 V HA 0.423 4.545 4.120 0.004 0.000 0.278 2 V C -0.356 175.775 176.094 0.063 0.000 1.017 2 V CA -0.569 61.781 62.300 0.084 0.000 0.823 2 V CB 0.243 32.102 31.823 0.060 0.000 1.010 2 V HN 0.577 nan 8.190 nan 0.000 0.443 3 F N 2.451 122.408 119.950 0.011 0.000 2.406 3 F HA 0.312 4.840 4.527 0.003 0.000 0.327 3 F C 1.278 177.048 175.800 -0.050 0.000 1.153 3 F CA -0.136 57.836 58.000 -0.048 0.000 1.218 3 F CB 0.727 39.655 39.000 -0.120 0.000 1.215 3 F HN 0.441 nan 8.300 nan 0.000 0.570 4 E N 1.491 121.748 120.200 0.094 0.000 2.319 4 E HA 0.143 4.496 4.350 0.004 0.000 0.268 4 E C 0.894 177.437 176.600 -0.095 0.000 1.050 4 E CA -0.546 55.868 56.400 0.023 0.000 0.878 4 E CB 1.163 30.866 29.700 0.004 0.000 1.066 4 E HN 0.604 nan 8.360 nan 0.000 0.406 5 R N 1.358 121.776 120.500 -0.136 0.000 2.103 5 R HA -0.182 4.161 4.340 0.004 0.000 0.234 5 R C 1.927 178.121 176.300 -0.176 0.000 1.132 5 R CA 2.287 58.219 56.100 -0.280 0.000 0.925 5 R CB -0.461 29.803 30.300 -0.061 0.000 0.842 5 R HN 0.623 nan 8.270 nan 0.000 0.430 6 c N 0.750 119.310 118.600 -0.066 0.000 2.422 6 c HA -0.044 4.529 4.570 0.004 0.000 0.279 6 c C 2.567 176.644 174.090 -0.022 0.000 1.305 6 c CA 0.814 57.122 56.329 -0.034 0.000 1.757 6 c CB -0.895 41.608 42.510 -0.011 0.000 1.962 6 c HN 0.666 nan 8.230 nan 0.000 0.499 7 E N 0.703 120.905 120.200 0.004 0.000 2.085 7 E HA -0.264 4.089 4.350 0.004 0.000 0.194 7 E C 2.038 178.704 176.600 0.109 0.000 0.994 7 E CA 1.287 57.729 56.400 0.069 0.000 0.801 7 E CB -0.203 29.558 29.700 0.101 0.000 0.743 7 E HN 0.559 nan 8.360 nan 0.000 0.453 8 L N 0.692 121.931 121.223 0.026 0.000 2.093 8 L HA -0.023 4.319 4.340 0.004 0.000 0.208 8 L C 2.291 179.055 176.870 -0.178 0.000 1.085 8 L CA 1.949 56.654 54.840 -0.225 0.000 0.755 8 L CB -0.573 41.156 42.059 -0.551 0.000 0.904 8 L HN 0.179 nan 8.230 nan 0.000 0.435 9 A N -0.083 122.664 122.820 -0.122 0.000 1.892 9 A HA -0.259 4.063 4.320 0.004 0.000 0.218 9 A C 2.428 179.993 177.584 -0.032 0.000 1.188 9 A CA 2.089 54.093 52.037 -0.055 0.000 0.631 9 A CB -0.594 18.392 19.000 -0.023 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.447 10 R N -1.174 119.314 120.500 -0.020 0.000 2.075 10 R HA -0.076 4.267 4.340 0.004 0.000 0.232 10 R C 2.311 178.604 176.300 -0.011 0.000 1.126 10 R CA 1.752 57.849 56.100 -0.004 0.000 0.963 10 R CB -0.767 29.537 30.300 0.008 0.000 0.858 10 R HN 0.552 nan 8.270 nan 0.000 0.435 11 T N 1.791 116.337 114.554 -0.013 0.000 2.708 11 T HA -0.085 4.268 4.350 0.004 0.000 0.266 11 T C 1.921 176.578 174.700 -0.071 0.000 1.037 11 T CA 1.062 63.150 62.100 -0.020 0.000 1.146 11 T CB -0.155 68.723 68.868 0.017 0.000 0.865 11 T HN 0.123 nan 8.240 nan 0.000 0.435 12 L N 0.589 121.746 121.223 -0.111 0.000 2.046 12 L HA -0.090 4.252 4.340 0.004 0.000 0.208 12 L C 2.690 179.502 176.870 -0.096 0.000 1.077 12 L CA 1.342 56.103 54.840 -0.132 0.000 0.747 12 L CB -0.502 41.476 42.059 -0.135 0.000 0.896 12 L HN 0.220 nan 8.230 nan 0.000 0.432 13 K N 0.515 120.887 120.400 -0.047 0.000 2.032 13 K HA -0.247 4.075 4.320 0.004 0.000 0.209 13 K C 2.318 178.904 176.600 -0.024 0.000 1.048 13 K CA 1.561 57.838 56.287 -0.017 0.000 0.927 13 K CB -0.056 32.446 32.500 0.003 0.000 0.712 13 K HN 0.043 nan 8.250 nan 0.000 0.441 14 R N 0.190 120.674 120.500 -0.027 0.000 2.120 14 R HA -0.012 4.330 4.340 0.004 0.000 0.234 14 R C 1.794 178.072 176.300 -0.036 0.000 1.123 14 R CA 1.073 57.160 56.100 -0.022 0.000 0.975 14 R CB -0.026 30.265 30.300 -0.014 0.000 0.866 14 R HN 0.238 nan 8.270 nan 0.000 0.446 15 L N -0.505 120.679 121.223 -0.065 0.000 2.599 15 L HA 0.189 4.531 4.340 0.004 0.000 0.230 15 L C 0.805 177.606 176.870 -0.116 0.000 1.141 15 L CA 0.420 55.204 54.840 -0.094 0.000 0.877 15 L CB 0.318 42.303 42.059 -0.123 0.000 1.009 15 L HN 0.502 nan 8.230 nan 0.000 0.447 16 G N -0.143 108.610 108.800 -0.080 0.000 2.212 16 G HA2 -0.273 3.690 3.960 0.004 0.000 0.255 16 G HA3 -0.273 3.690 3.960 0.004 0.000 0.255 16 G C 0.706 175.572 174.900 -0.056 0.000 1.062 16 G CA 0.157 45.231 45.100 -0.042 0.000 0.815 16 G HN 0.128 nan 8.290 nan 0.000 0.497 17 M N -0.085 119.436 119.600 -0.131 0.000 2.476 17 M HA 0.124 4.606 4.480 0.004 0.000 0.262 17 M C 0.959 177.329 176.300 0.117 0.000 1.111 17 M CA 0.247 55.419 55.300 -0.214 0.000 1.127 17 M CB -0.515 31.733 32.600 -0.587 0.000 1.376 17 M HN 0.321 nan 8.290 nan 0.000 0.465 18 D N 1.205 121.673 120.400 0.114 0.000 2.389 18 D HA 0.286 4.929 4.640 0.004 0.000 0.263 18 D C 1.210 177.618 176.300 0.181 0.000 1.255 18 D CA 1.428 55.530 54.000 0.169 0.000 0.914 18 D CB 0.110 40.976 40.800 0.109 0.000 1.116 18 D HN 0.563 nan 8.370 nan 0.000 0.502 19 G N 3.531 112.460 108.800 0.214 0.000 2.159 19 G HA2 -0.342 3.620 3.960 0.004 0.000 0.256 19 G HA3 -0.342 3.620 3.960 0.004 0.000 0.256 19 G C 0.256 175.250 174.900 0.158 0.000 0.977 19 G CA 0.192 45.379 45.100 0.145 0.000 0.652 19 G HN 0.616 nan 8.290 nan 0.000 0.531 20 Y N 2.281 122.683 120.300 0.171 0.000 2.650 20 Y HA 0.338 4.890 4.550 0.004 0.000 0.331 20 Y C 1.542 177.519 175.900 0.128 0.000 1.165 20 Y CA 0.458 58.646 58.100 0.147 0.000 1.473 20 Y CB 0.339 38.892 38.460 0.155 0.000 1.224 20 Y HN 0.339 nan 8.280 nan 0.000 0.533 21 R N 4.161 124.384 120.500 -0.462 0.000 3.502 21 R HA -0.221 4.122 4.340 0.004 0.000 0.266 21 R C 0.992 177.215 176.300 -0.128 0.000 1.077 21 R CA 1.014 56.931 56.100 -0.305 0.000 0.718 21 R CB -2.149 28.009 30.300 -0.237 0.000 1.120 21 R HN 1.408 nan 8.270 nan 0.000 0.457 22 G N -0.641 108.108 108.800 -0.085 0.000 2.159 22 G HA2 -0.323 3.639 3.960 0.004 0.000 0.256 22 G HA3 -0.323 3.639 3.960 0.004 0.000 0.256 22 G C 0.228 175.092 174.900 -0.059 0.000 0.977 22 G CA 0.319 45.384 45.100 -0.059 0.000 0.652 22 G HN 0.411 nan 8.290 nan 0.000 0.531 23 I N 2.386 122.932 120.570 -0.041 0.000 2.321 23 I HA 0.442 4.614 4.170 0.004 0.000 0.291 23 I C 1.105 177.222 176.117 -0.001 0.000 0.998 23 I CA -0.322 60.885 61.300 -0.154 0.000 1.227 23 I CB 1.616 39.318 38.000 -0.496 0.000 1.368 23 I HN 0.297 nan 8.210 nan 0.000 0.466 24 S N 5.486 121.176 115.700 -0.017 0.000 2.593 24 S HA 0.128 4.600 4.470 0.004 0.000 0.269 24 S C 0.968 175.671 174.600 0.172 0.000 1.334 24 S CA -0.678 57.575 58.200 0.088 0.000 1.015 24 S CB 1.208 64.454 63.200 0.077 0.000 0.912 24 S HN 0.633 nan 8.310 nan 0.000 0.541 25 L N 2.338 123.698 121.223 0.229 0.000 2.079 25 L HA -0.009 4.333 4.340 0.004 0.000 0.210 25 L C 2.613 179.623 176.870 0.234 0.000 1.081 25 L CA 2.402 57.413 54.840 0.284 0.000 0.752 25 L CB -1.543 40.622 42.059 0.176 0.000 0.896 25 L HN 0.963 nan 8.230 nan 0.000 0.433 26 A N -0.691 122.234 122.820 0.176 0.000 1.978 26 A HA -0.232 4.090 4.320 0.004 0.000 0.220 26 A C 2.144 179.807 177.584 0.132 0.000 1.170 26 A CA 1.888 54.035 52.037 0.185 0.000 0.636 26 A CB -0.742 18.374 19.000 0.193 0.000 0.810 26 A HN 0.635 nan 8.150 nan 0.000 0.448 27 N N -1.015 117.738 118.700 0.088 0.000 2.106 27 N HA -0.176 4.566 4.740 0.004 0.000 0.188 27 N C 1.634 177.120 175.510 -0.038 0.000 1.029 27 N CA 1.543 54.618 53.050 0.042 0.000 0.848 27 N CB -0.409 38.033 38.487 -0.074 0.000 1.007 27 N HN 0.772 nan 8.380 nan 0.000 0.423 28 W N 1.220 122.514 121.300 -0.011 0.000 2.363 28 W HA 0.011 4.673 4.660 0.003 0.000 0.296 28 W C 2.442 178.977 176.519 0.026 0.000 1.212 28 W CA 0.192 57.509 57.345 -0.046 0.000 1.260 28 W CB -0.168 29.262 29.460 -0.049 0.000 1.131 28 W HN 0.015 nan 8.180 nan 0.000 0.530 29 M N -0.772 118.968 119.600 0.234 0.000 2.067 29 M HA -0.198 4.284 4.480 0.004 0.000 0.260 29 M C 2.256 178.516 176.300 -0.065 0.000 1.069 29 M CA 1.305 56.694 55.300 0.148 0.000 1.117 29 M CB -1.951 30.751 32.600 0.170 0.000 1.334 29 M HN 0.189 nan 8.290 nan 0.000 0.407 30 c N 0.746 119.106 118.600 -0.399 0.000 2.413 30 c HA -0.191 4.381 4.570 0.004 0.000 0.276 30 c C 2.866 176.899 174.090 -0.094 0.000 1.236 30 c CA 1.174 57.083 56.329 -0.700 0.000 1.735 30 c CB -1.301 40.915 42.510 -0.491 0.000 2.031 30 c HN 0.548 nan 8.230 nan 0.000 0.474 31 L N 2.069 123.317 121.223 0.042 0.000 1.989 31 L HA 0.015 4.357 4.340 0.004 0.000 0.211 31 L C 2.674 179.580 176.870 0.060 0.000 1.071 31 L CA 2.828 57.703 54.840 0.059 0.000 0.749 31 L CB -1.021 40.966 42.059 -0.121 0.000 0.890 31 L HN 0.348 nan 8.230 nan 0.000 0.431 32 A N -0.648 122.251 122.820 0.133 0.000 1.940 32 A HA -0.251 4.072 4.320 0.004 0.000 0.219 32 A C 2.452 179.964 177.584 -0.120 0.000 1.176 32 A CA 1.984 54.058 52.037 0.062 0.000 0.631 32 A CB -0.717 18.330 19.000 0.078 0.000 0.814 32 A HN 0.509 nan 8.150 nan 0.000 0.446 33 K N -1.064 119.191 120.400 -0.240 0.000 2.002 33 K HA -0.196 4.126 4.320 0.004 0.000 0.209 33 K C 1.839 178.082 176.600 -0.596 0.000 1.048 33 K CA 1.853 57.692 56.287 -0.746 0.000 0.930 33 K CB -0.326 31.770 32.500 -0.674 0.000 0.714 33 K HN 0.696 nan 8.250 nan 0.000 0.438 34 W N 1.497 122.704 121.300 -0.156 0.000 2.476 34 W HA -0.031 4.630 4.660 0.002 0.000 0.281 34 W C 2.313 178.799 176.519 -0.056 0.000 1.230 34 W CA 0.004 57.298 57.345 -0.086 0.000 1.287 34 W CB 0.118 29.544 29.460 -0.056 0.000 1.108 34 W HN 0.130 nan 8.180 nan 0.000 0.567 35 E N -0.144 120.129 120.200 0.121 0.000 2.028 35 E HA -0.135 4.217 4.350 0.004 0.000 0.190 35 E C 2.017 178.647 176.600 0.050 0.000 0.984 35 E CA 1.955 58.420 56.400 0.107 0.000 0.800 35 E CB -0.710 29.051 29.700 0.103 0.000 0.758 35 E HN 0.315 nan 8.360 nan 0.000 0.448 36 S N -2.105 113.576 115.700 -0.032 0.000 2.733 36 S HA 0.335 4.807 4.470 0.004 0.000 0.247 36 S C 1.253 175.787 174.600 -0.109 0.000 1.043 36 S CA 0.465 58.639 58.200 -0.043 0.000 1.066 36 S CB 0.996 64.180 63.200 -0.027 0.000 1.045 36 S HN 0.274 nan 8.310 nan 0.000 0.586 37 G N 1.475 110.122 108.800 -0.254 0.000 2.246 37 G HA2 -0.323 3.639 3.960 0.004 0.000 0.273 37 G HA3 -0.323 3.639 3.960 0.004 0.000 0.273 37 G C 0.248 174.979 174.900 -0.282 0.000 1.055 37 G CA 0.065 44.929 45.100 -0.393 0.000 0.851 37 G HN 0.970 nan 8.290 nan 0.000 0.500 38 Y N -3.334 116.920 120.300 -0.078 0.000 4.177 38 Y HA -0.255 4.298 4.550 0.005 0.000 0.227 38 Y C 1.059 176.969 175.900 0.018 0.000 1.154 38 Y CA 0.493 58.556 58.100 -0.063 0.000 1.887 38 Y CB -1.728 36.730 38.460 -0.005 0.000 1.594 38 Y HN 0.584 nan 8.280 nan 0.000 0.668 39 N N 1.282 120.040 118.700 0.097 0.000 2.437 39 N HA 0.182 4.925 4.740 0.004 0.000 0.259 39 N C 0.911 176.463 175.510 0.069 0.000 0.983 39 N CA 0.361 53.465 53.050 0.091 0.000 0.937 39 N CB 1.296 39.812 38.487 0.048 0.000 1.122 39 N HN 0.233 nan 8.380 nan 0.000 0.499 40 T N 1.029 115.646 114.554 0.104 0.000 3.035 40 T HA 0.029 4.381 4.350 0.004 0.000 0.268 40 T C 1.450 176.199 174.700 0.081 0.000 1.109 40 T CA 0.864 63.012 62.100 0.081 0.000 1.119 40 T CB 0.043 68.985 68.868 0.124 0.000 0.900 40 T HN 0.439 nan 8.240 nan 0.000 0.503 41 R N 0.919 121.464 120.500 0.074 0.000 2.276 41 R HA 0.450 4.793 4.340 0.004 0.000 0.196 41 R C 1.058 177.403 176.300 0.075 0.000 0.961 41 R CA 0.178 56.322 56.100 0.075 0.000 1.024 41 R CB -0.130 30.203 30.300 0.055 0.000 0.940 41 R HN 0.476 nan 8.270 nan 0.000 0.480 42 A N 1.621 124.479 122.820 0.064 0.000 2.546 42 A HA 0.094 4.416 4.320 0.004 0.000 0.243 42 A C 0.296 177.911 177.584 0.051 0.000 1.063 42 A CA 0.595 52.662 52.037 0.051 0.000 0.757 42 A CB 0.032 19.057 19.000 0.042 0.000 0.991 42 A HN 0.303 nan 8.150 nan 0.000 0.503 43 T N -0.001 114.561 114.554 0.012 0.000 2.909 43 T HA 0.627 4.979 4.350 0.004 0.000 0.299 43 T C -0.906 173.768 174.700 -0.044 0.000 1.073 43 T CA -0.845 61.211 62.100 -0.073 0.000 0.999 43 T CB 1.555 70.354 68.868 -0.115 0.000 1.098 43 T HN 0.779 nan 8.240 nan 0.000 0.477 44 N N 1.080 119.736 118.700 -0.073 0.000 2.500 44 N HA 0.337 5.079 4.740 0.004 0.000 0.291 44 N C -1.901 173.617 175.510 0.013 0.000 1.092 44 N CA -0.726 52.325 53.050 0.001 0.000 0.890 44 N CB 1.448 39.948 38.487 0.022 0.000 1.466 44 N HN 0.818 nan 8.380 nan 0.000 0.507 45 Y N 3.181 123.443 120.300 -0.063 0.000 2.316 45 Y HA 0.412 4.964 4.550 0.003 0.000 0.331 45 Y C -0.466 175.426 175.900 -0.014 0.000 1.083 45 Y CA -0.495 57.577 58.100 -0.047 0.000 1.206 45 Y CB 0.721 39.161 38.460 -0.033 0.000 1.195 45 Y HN 0.494 nan 8.280 nan 0.000 0.497 46 N N 6.016 124.339 118.700 -0.628 0.000 2.678 46 N HA 0.190 4.932 4.740 0.004 0.000 0.231 46 N C 0.523 175.547 175.510 -0.810 0.000 1.038 46 N CA 0.291 53.045 53.050 -0.494 0.000 0.932 46 N CB 1.536 39.873 38.487 -0.250 0.000 1.176 46 N HN 0.875 nan 8.380 nan 0.000 0.511 47 A N 1.847 124.294 122.820 -0.622 0.000 1.978 47 A HA -0.098 4.225 4.320 0.004 0.000 0.220 47 A C 2.126 179.596 177.584 -0.190 0.000 1.170 47 A CA 1.879 53.700 52.037 -0.360 0.000 0.636 47 A CB -0.712 18.283 19.000 -0.010 0.000 0.810 47 A HN 0.576 nan 8.150 nan 0.000 0.448 48 G N 0.538 109.241 108.800 -0.162 0.000 2.476 48 G HA2 -0.266 3.696 3.960 0.004 0.000 0.218 48 G HA3 -0.266 3.696 3.960 0.004 0.000 0.218 48 G C 1.004 175.854 174.900 -0.084 0.000 1.164 48 G CA 1.558 46.604 45.100 -0.090 0.000 0.768 48 G HN 0.728 nan 8.290 nan 0.000 0.560 49 D N -2.273 118.054 120.400 -0.121 0.000 2.527 49 D HA 0.087 4.730 4.640 0.004 0.000 0.224 49 D C 0.957 177.205 176.300 -0.088 0.000 1.217 49 D CA -0.521 53.429 54.000 -0.083 0.000 0.819 49 D CB -0.256 40.507 40.800 -0.062 0.000 1.061 49 D HN 0.295 nan 8.370 nan 0.000 0.515 50 R N -0.107 120.306 120.500 -0.144 0.000 3.776 50 R HA -0.134 4.208 4.340 0.004 0.000 0.312 50 R C -0.247 176.063 176.300 0.017 0.000 1.181 50 R CA 0.988 57.070 56.100 -0.031 0.000 0.836 50 R CB -2.747 27.598 30.300 0.073 0.000 1.324 50 R HN 0.512 nan 8.270 nan 0.000 0.501 51 S N -1.301 114.343 115.700 -0.093 0.000 2.704 51 S HA 0.769 5.242 4.470 0.004 0.000 0.305 51 S C 0.044 174.648 174.600 0.008 0.000 1.107 51 S CA -0.590 57.607 58.200 -0.005 0.000 0.993 51 S CB 2.891 66.067 63.200 -0.041 0.000 1.110 51 S HN 0.089 nan 8.310 nan 0.000 0.534 52 T N 1.462 116.067 114.554 0.086 0.000 2.893 52 T HA 0.476 4.828 4.350 0.004 0.000 0.293 52 T C -1.758 172.889 174.700 -0.088 0.000 1.027 52 T CA -0.707 61.372 62.100 -0.036 0.000 0.988 52 T CB 1.419 70.206 68.868 -0.136 0.000 1.043 52 T HN 0.628 nan 8.240 nan 0.000 0.461 53 D N 1.860 122.181 120.400 -0.132 0.000 2.249 53 D HA 0.370 5.013 4.640 0.004 0.000 0.246 53 D C -0.864 175.367 176.300 -0.115 0.000 1.114 53 D CA 0.115 54.130 54.000 0.024 0.000 0.854 53 D CB 0.947 41.803 40.800 0.094 0.000 1.132 53 D HN 0.423 nan 8.370 nan 0.000 0.461 54 Y N 0.355 120.766 120.300 0.185 0.000 2.446 54 Y HA 0.496 5.049 4.550 0.005 0.000 0.345 54 Y C 1.156 177.147 175.900 0.151 0.000 0.984 54 Y CA -0.389 57.803 58.100 0.152 0.000 1.058 54 Y CB 2.187 40.730 38.460 0.140 0.000 1.220 54 Y HN 0.631 nan 8.280 nan 0.000 0.455 55 G N 1.886 110.843 108.800 0.262 0.000 2.741 55 G HA2 -0.303 3.659 3.960 0.004 0.000 0.222 55 G HA3 -0.303 3.659 3.960 0.004 0.000 0.222 55 G C 0.645 175.592 174.900 0.077 0.000 1.364 55 G CA -0.047 45.148 45.100 0.158 0.000 0.866 55 G HN 0.871 nan 8.290 nan 0.000 0.555 56 I N -0.603 119.934 120.570 -0.055 0.000 2.315 56 I HA -0.077 4.096 4.170 0.004 0.000 0.251 56 I C 2.062 178.017 176.117 -0.270 0.000 1.125 56 I CA 1.960 63.113 61.300 -0.244 0.000 1.392 56 I CB -0.150 37.552 38.000 -0.496 0.000 1.065 56 I HN 0.413 nan 8.210 nan 0.000 0.424 57 F N 0.106 120.091 119.950 0.058 0.000 2.695 57 F HA 0.177 4.707 4.527 0.004 0.000 0.303 57 F C 0.588 176.521 175.800 0.222 0.000 1.091 57 F CA -0.478 57.544 58.000 0.036 0.000 1.300 57 F CB 0.255 39.273 39.000 0.031 0.000 1.071 57 F HN -0.040 nan 8.300 nan 0.000 0.578 58 Q N 1.405 121.421 119.800 0.359 0.000 2.443 58 Q HA -0.206 4.137 4.340 0.004 0.000 0.337 58 Q C -0.312 175.986 176.000 0.496 0.000 1.401 58 Q CA 0.686 56.706 55.803 0.362 0.000 0.943 58 Q CB -1.819 27.097 28.738 0.297 0.000 1.177 58 Q HN 0.526 nan 8.270 nan 0.000 0.394 59 I N 1.127 121.985 120.570 0.481 0.000 2.471 59 I HA 0.069 4.241 4.170 0.004 0.000 0.286 59 I C 1.283 177.674 176.117 0.456 0.000 1.079 59 I CA -0.028 61.535 61.300 0.438 0.000 1.398 59 I CB 0.572 38.788 38.000 0.359 0.000 1.403 59 I HN 0.169 nan 8.210 nan 0.000 0.530 60 N N 3.969 122.959 118.700 0.483 0.000 2.514 60 N HA -0.001 4.742 4.740 0.004 0.000 0.277 60 N C 1.069 176.814 175.510 0.392 0.000 1.126 60 N CA -0.055 53.247 53.050 0.420 0.000 0.978 60 N CB 1.277 39.984 38.487 0.366 0.000 1.106 60 N HN 0.720 nan 8.380 nan 0.000 0.461 61 S N 3.472 119.352 115.700 0.299 0.000 2.481 61 S HA -0.122 4.350 4.470 0.004 0.000 0.231 61 S C 1.762 176.345 174.600 -0.029 0.000 0.996 61 S CA 0.463 58.784 58.200 0.202 0.000 0.942 61 S CB -0.015 63.377 63.200 0.320 0.000 0.768 61 S HN 0.712 nan 8.310 nan 0.000 0.520 62 R N 0.114 120.498 120.500 -0.193 0.000 2.115 62 R HA -0.043 4.300 4.340 0.004 0.000 0.230 62 R C 1.017 176.821 176.300 -0.827 0.000 1.111 62 R CA 1.697 57.445 56.100 -0.586 0.000 0.976 62 R CB -0.174 29.552 30.300 -0.957 0.000 0.870 62 R HN 0.652 nan 8.270 nan 0.000 0.445 63 Y N -3.962 116.108 120.300 -0.384 0.000 2.452 63 Y HA 0.212 4.764 4.550 0.004 0.000 0.262 63 Y C 0.973 176.377 175.900 -0.827 0.000 1.089 63 Y CA -0.719 56.932 58.100 -0.747 0.000 1.262 63 Y CB 0.027 37.722 38.460 -1.275 0.000 1.236 63 Y HN 0.015 nan 8.280 nan 0.000 0.512 64 W N 0.030 121.397 121.300 0.112 0.000 2.735 64 W HA 0.324 4.986 4.660 0.004 0.000 0.264 64 W C 0.513 177.028 176.519 -0.006 0.000 1.233 64 W CA -0.083 57.285 57.345 0.039 0.000 1.408 64 W CB 0.272 29.767 29.460 0.058 0.000 1.038 64 W HN 0.004 nan 8.180 nan 0.000 0.603 65 c N -0.510 118.197 118.600 0.178 0.000 3.080 65 c HA 0.663 5.236 4.570 0.004 0.000 0.307 65 c C -0.579 173.516 174.090 0.007 0.000 1.311 65 c CA -1.356 55.013 56.329 0.067 0.000 1.533 65 c CB 0.999 43.530 42.510 0.036 0.000 1.970 65 c HN 0.158 nan 8.230 nan 0.000 0.467 66 N N 0.929 119.617 118.700 -0.020 0.000 2.425 66 N HA 0.452 5.195 4.740 0.004 0.000 0.268 66 N C 0.102 175.583 175.510 -0.049 0.000 0.991 66 N CA -0.052 52.985 53.050 -0.022 0.000 0.931 66 N CB 1.007 39.490 38.487 -0.005 0.000 1.130 66 N HN 0.862 nan 8.380 nan 0.000 0.493 67 D N 2.114 122.505 120.400 -0.014 0.000 2.469 67 D HA 0.197 4.840 4.640 0.004 0.000 0.213 67 D C 1.244 177.564 176.300 0.033 0.000 1.135 67 D CA 0.338 54.342 54.000 0.007 0.000 0.834 67 D CB -0.297 40.560 40.800 0.096 0.000 1.009 67 D HN 0.666 nan 8.370 nan 0.000 0.507 68 G N 2.256 111.068 108.800 0.019 0.000 2.480 68 G HA2 -0.496 3.467 3.960 0.004 0.000 0.246 68 G HA3 -0.496 3.467 3.960 0.004 0.000 0.246 68 G C 1.176 176.091 174.900 0.025 0.000 1.073 68 G CA 1.004 46.115 45.100 0.017 0.000 0.643 68 G HN 0.632 nan 8.290 nan 0.000 0.525 69 K N 0.413 120.840 120.400 0.045 0.000 2.426 69 K HA 0.267 4.590 4.320 0.004 0.000 0.193 69 K C 0.255 176.890 176.600 0.059 0.000 1.028 69 K CA 0.980 57.298 56.287 0.051 0.000 1.047 69 K CB 0.101 32.637 32.500 0.060 0.000 0.821 69 K HN 0.294 nan 8.250 nan 0.000 0.513 70 T N 4.618 119.202 114.554 0.050 0.000 2.749 70 T HA 0.246 4.598 4.350 0.004 0.000 0.295 70 T C -2.555 172.137 174.700 -0.013 0.000 0.936 70 T CA -1.550 60.567 62.100 0.028 0.000 1.060 70 T CB 1.258 70.135 68.868 0.014 0.000 0.904 70 T HN 0.125 nan 8.240 nan 0.000 0.500 71 P HA 0.266 nan 4.420 nan 0.000 0.271 71 P C 0.879 178.143 177.300 -0.060 0.000 1.216 71 P CA 0.130 63.214 63.100 -0.027 0.000 0.771 71 P CB 0.333 32.024 31.700 -0.015 0.000 0.864 72 G N 1.659 110.424 108.800 -0.058 0.000 2.305 72 G HA2 -0.044 3.918 3.960 0.004 0.000 0.287 72 G HA3 -0.044 3.918 3.960 0.004 0.000 0.287 72 G C 0.331 175.154 174.900 -0.128 0.000 1.036 72 G CA 0.098 45.152 45.100 -0.076 0.000 0.887 72 G HN 0.865 nan 8.290 nan 0.000 0.505 73 A N -1.267 121.475 122.820 -0.130 0.000 2.269 73 A HA 0.990 5.313 4.320 0.004 0.000 0.319 73 A C 0.551 178.047 177.584 -0.147 0.000 1.110 73 A CA 0.032 51.952 52.037 -0.194 0.000 0.847 73 A CB 1.734 20.637 19.000 -0.161 0.000 1.161 73 A HN 1.860 nan 8.150 nan 0.000 0.497 74 V N -1.082 118.719 119.914 -0.189 0.000 3.046 74 V HA 0.760 4.882 4.120 0.004 0.000 0.316 74 V C -0.481 175.538 176.094 -0.125 0.000 1.104 74 V CA -0.890 61.334 62.300 -0.127 0.000 1.006 74 V CB 2.052 33.807 31.823 -0.114 0.000 1.058 74 V HN 0.840 nan 8.190 nan 0.000 0.440 75 N N 0.838 119.493 118.700 -0.074 0.000 2.844 75 N HA 0.529 5.272 4.740 0.004 0.000 0.268 75 N C 0.575 175.999 175.510 -0.143 0.000 1.574 75 N CA 0.181 53.198 53.050 -0.055 0.000 0.838 75 N CB 1.030 39.521 38.487 0.007 0.000 1.177 75 N HN 0.999 nan 8.380 nan 0.000 0.495 76 A N 0.400 123.126 122.820 -0.157 0.000 2.019 76 A HA -0.082 4.241 4.320 0.004 0.000 0.219 76 A C 1.847 179.186 177.584 -0.408 0.000 1.164 76 A CA 1.049 52.959 52.037 -0.213 0.000 0.644 76 A CB -0.481 18.486 19.000 -0.054 0.000 0.805 76 A HN 0.653 nan 8.150 nan 0.000 0.449 77 c N -1.608 116.904 118.600 -0.148 0.000 2.562 77 c HA 0.215 4.788 4.570 0.004 0.000 0.266 77 c C 0.666 174.647 174.090 -0.182 0.000 1.382 77 c CA 0.275 56.535 56.329 -0.115 0.000 1.742 77 c CB -2.047 40.513 42.510 0.084 0.000 1.812 77 c HN 0.826 nan 8.230 nan 0.000 0.559 78 H N -1.234 117.889 119.070 0.088 0.000 2.770 78 H HA -0.145 4.413 4.556 0.004 0.000 0.309 78 H C -0.334 175.018 175.328 0.040 0.000 1.206 78 H CA 0.302 56.381 56.048 0.052 0.000 1.147 78 H CB -1.852 27.936 29.762 0.043 0.000 1.422 78 H HN 0.453 nan 8.280 nan 0.000 0.420 79 L N -0.383 120.890 121.223 0.083 0.000 2.350 79 L HA 0.485 4.827 4.340 0.004 0.000 0.260 79 L C 0.453 177.330 176.870 0.013 0.000 1.015 79 L CA -1.005 53.866 54.840 0.052 0.000 0.821 79 L CB 2.113 44.197 42.059 0.042 0.000 1.370 79 L HN 0.198 nan 8.230 nan 0.000 0.416 80 S N -0.446 115.250 115.700 -0.007 0.000 2.565 80 S HA 0.070 4.543 4.470 0.004 0.000 0.276 80 S C 1.062 175.596 174.600 -0.110 0.000 1.326 80 S CA -0.666 57.505 58.200 -0.048 0.000 1.045 80 S CB 1.002 64.179 63.200 -0.037 0.000 0.918 80 S HN 0.709 nan 8.310 nan 0.000 0.505 81 c N 3.423 121.883 118.600 -0.232 0.000 2.419 81 c HA -0.020 4.552 4.570 0.004 0.000 0.281 81 c C 3.038 176.887 174.090 -0.402 0.000 1.336 81 c CA 1.025 57.051 56.329 -0.506 0.000 1.770 81 c CB -1.814 39.987 42.510 -1.182 0.000 1.929 81 c HN 1.005 nan 8.230 nan 0.000 0.509 82 S N 0.888 116.456 115.700 -0.221 0.000 2.387 82 S HA -0.179 4.293 4.470 0.004 0.000 0.230 82 S C 2.054 176.633 174.600 -0.036 0.000 1.035 82 S CA 1.551 59.699 58.200 -0.086 0.000 1.014 82 S CB -0.271 62.905 63.200 -0.040 0.000 0.836 82 S HN 0.661 nan 8.310 nan 0.000 0.466 83 A N 0.942 123.740 122.820 -0.038 0.000 2.024 83 A HA 0.044 4.366 4.320 0.004 0.000 0.220 83 A C 1.825 179.422 177.584 0.022 0.000 1.164 83 A CA 1.205 53.242 52.037 -0.001 0.000 0.643 83 A CB -0.574 18.429 19.000 0.005 0.000 0.806 83 A HN 0.612 nan 8.150 nan 0.000 0.451 84 L N -0.945 120.292 121.223 0.024 0.000 2.627 84 L HA 0.184 4.527 4.340 0.004 0.000 0.232 84 L C 0.947 177.883 176.870 0.111 0.000 1.150 84 L CA -0.000 54.889 54.840 0.082 0.000 0.917 84 L CB -0.108 42.027 42.059 0.127 0.000 1.104 84 L HN 0.307 nan 8.230 nan 0.000 0.445 85 L N -1.092 120.186 121.223 0.091 0.000 2.906 85 L HA 0.218 4.560 4.340 0.004 0.000 0.255 85 L C 0.632 177.546 176.870 0.073 0.000 1.166 85 L CA -0.129 54.775 54.840 0.107 0.000 0.977 85 L CB 0.248 42.385 42.059 0.129 0.000 1.313 85 L HN 0.289 nan 8.230 nan 0.000 0.549 86 Q N 0.219 120.055 119.800 0.059 0.000 2.368 86 Q HA 0.022 4.365 4.340 0.004 0.000 0.237 86 Q C 0.130 176.166 176.000 0.059 0.000 0.987 86 Q CA -0.397 55.434 55.803 0.048 0.000 0.896 86 Q CB 1.233 29.994 28.738 0.039 0.000 1.241 86 Q HN 0.014 nan 8.270 nan 0.000 0.485 87 D N 0.281 120.707 120.400 0.044 0.000 2.183 87 D HA -0.104 4.539 4.640 0.004 0.000 0.203 87 D C 0.244 176.596 176.300 0.087 0.000 0.969 87 D CA 0.898 54.924 54.000 0.044 0.000 0.842 87 D CB 0.046 40.836 40.800 -0.016 0.000 0.957 87 D HN 0.383 nan 8.370 nan 0.000 0.484 88 N N 1.249 119.988 118.700 0.064 0.000 2.470 88 N HA 0.013 4.756 4.740 0.004 0.000 0.268 88 N C 0.774 176.330 175.510 0.077 0.000 1.136 88 N CA -0.075 53.019 53.050 0.074 0.000 0.961 88 N CB 0.885 39.395 38.487 0.038 0.000 1.067 88 N HN 0.113 nan 8.380 nan 0.000 0.468 89 I N 1.368 121.988 120.570 0.082 0.000 3.855 89 I HA 0.237 4.409 4.170 0.004 0.000 0.327 89 I C 1.460 177.576 176.117 -0.001 0.000 1.359 89 I CA -0.380 60.931 61.300 0.018 0.000 1.142 89 I CB 0.101 38.056 38.000 -0.075 0.000 1.041 89 I HN 0.347 nan 8.210 nan 0.000 0.403 90 A N 1.719 124.542 122.820 0.005 0.000 1.940 90 A HA -0.189 4.134 4.320 0.004 0.000 0.219 90 A C 1.915 179.492 177.584 -0.012 0.000 1.176 90 A CA 2.074 54.103 52.037 -0.014 0.000 0.631 90 A CB -0.479 18.517 19.000 -0.007 0.000 0.814 90 A HN 0.511 nan 8.150 nan 0.000 0.446 91 D N -0.071 120.335 120.400 0.009 0.000 2.149 91 D HA 0.016 4.658 4.640 0.004 0.000 0.201 91 D C 2.241 178.559 176.300 0.029 0.000 0.972 91 D CA 1.318 55.328 54.000 0.017 0.000 0.835 91 D CB -0.391 40.425 40.800 0.026 0.000 0.966 91 D HN 0.427 nan 8.370 nan 0.000 0.476 92 A N 0.844 123.695 122.820 0.052 0.000 1.933 92 A HA -0.125 4.198 4.320 0.004 0.000 0.218 92 A C 2.530 180.198 177.584 0.139 0.000 1.175 92 A CA 1.061 53.172 52.037 0.123 0.000 0.628 92 A CB -0.684 18.388 19.000 0.120 0.000 0.814 92 A HN 0.129 nan 8.150 nan 0.000 0.444 93 V N -0.268 119.677 119.914 0.053 0.000 2.307 93 V HA -0.211 3.912 4.120 0.004 0.000 0.245 93 V C 3.060 179.028 176.094 -0.209 0.000 1.045 93 V CA 1.840 64.085 62.300 -0.091 0.000 1.024 93 V CB -1.131 30.609 31.823 -0.139 0.000 0.651 93 V HN 0.610 nan 8.190 nan 0.000 0.449 94 A N -1.221 121.521 122.820 -0.130 0.000 1.940 94 A HA -0.300 4.023 4.320 0.004 0.000 0.219 94 A C 2.404 179.919 177.584 -0.117 0.000 1.176 94 A CA 2.177 54.135 52.037 -0.132 0.000 0.631 94 A CB -1.154 17.809 19.000 -0.061 0.000 0.814 94 A HN 0.610 nan 8.150 nan 0.000 0.446 95 c N -0.924 117.636 118.600 -0.066 0.000 2.466 95 c HA 0.180 4.753 4.570 0.004 0.000 0.278 95 c C 3.179 177.181 174.090 -0.147 0.000 1.288 95 c CA 1.018 57.315 56.329 -0.053 0.000 1.722 95 c CB -1.291 41.235 42.510 0.027 0.000 2.017 95 c HN 0.679 nan 8.230 nan 0.000 0.488 96 A N 0.280 123.003 122.820 -0.161 0.000 1.933 96 A HA -0.191 4.132 4.320 0.004 0.000 0.218 96 A C 2.202 179.672 177.584 -0.190 0.000 1.175 96 A CA 1.855 53.766 52.037 -0.210 0.000 0.628 96 A CB -0.562 18.051 19.000 -0.645 0.000 0.814 96 A HN 0.763 nan 8.150 nan 0.000 0.444 97 K N -0.935 119.275 120.400 -0.317 0.000 2.057 97 K HA -0.160 4.162 4.320 0.004 0.000 0.206 97 K C 2.321 178.897 176.600 -0.040 0.000 1.050 97 K CA 1.494 57.584 56.287 -0.328 0.000 0.935 97 K CB -0.135 31.950 32.500 -0.691 0.000 0.715 97 K HN 0.389 nan 8.250 nan 0.000 0.439 98 R N 1.336 121.785 120.500 -0.085 0.000 2.081 98 R HA -0.107 4.236 4.340 0.004 0.000 0.235 98 R C 1.845 178.072 176.300 -0.122 0.000 1.131 98 R CA 1.389 57.477 56.100 -0.020 0.000 0.960 98 R CB -0.745 29.563 30.300 0.014 0.000 0.856 98 R HN -0.049 nan 8.270 nan 0.000 0.436 99 V N 0.776 120.424 119.914 -0.443 0.000 2.287 99 V HA -0.239 3.884 4.120 0.004 0.000 0.248 99 V C 2.255 178.167 176.094 -0.304 0.000 1.053 99 V CA 1.898 63.688 62.300 -0.850 0.000 1.027 99 V CB -0.641 30.464 31.823 -1.196 0.000 0.646 99 V HN 0.489 nan 8.190 nan 0.000 0.447 100 V N -1.567 118.313 119.914 -0.057 0.000 3.510 100 V HA -0.002 4.120 4.120 0.004 0.000 0.270 100 V C 2.139 178.265 176.094 0.054 0.000 1.201 100 V CA 1.169 63.491 62.300 0.037 0.000 1.166 100 V CB -1.015 30.902 31.823 0.157 0.000 0.825 100 V HN 0.417 nan 8.190 nan 0.000 0.484 101 R N 0.401 120.948 120.500 0.079 0.000 2.235 101 R HA 0.069 4.412 4.340 0.004 0.000 0.213 101 R C 0.193 176.520 176.300 0.045 0.000 1.059 101 R CA 0.520 56.664 56.100 0.075 0.000 0.997 101 R CB -0.130 30.236 30.300 0.110 0.000 0.884 101 R HN 0.546 nan 8.270 nan 0.000 0.462 102 D N -0.048 120.378 120.400 0.044 0.000 2.329 102 D HA 0.070 4.712 4.640 0.004 0.000 0.246 102 D C -1.418 174.879 176.300 -0.005 0.000 1.111 102 D CA -2.021 52.002 54.000 0.040 0.000 0.941 102 D CB 0.789 41.637 40.800 0.081 0.000 1.169 102 D HN -0.200 nan 8.370 nan 0.000 0.441 103 P HA -0.197 nan 4.420 nan 0.000 0.216 103 P C 1.106 178.381 177.300 -0.042 0.000 1.154 103 P CA 1.439 64.523 63.100 -0.027 0.000 0.865 103 P CB 0.245 31.931 31.700 -0.023 0.000 0.789 104 Q N -0.943 118.828 119.800 -0.048 0.000 2.181 104 Q HA -0.056 4.286 4.340 0.004 0.000 0.205 104 Q C 1.479 177.421 176.000 -0.097 0.000 0.980 104 Q CA 1.233 56.998 55.803 -0.063 0.000 0.862 104 Q CB -0.631 28.066 28.738 -0.068 0.000 0.905 104 Q HN 0.301 nan 8.270 nan 0.000 0.429 105 G N 0.931 109.671 108.800 -0.101 0.000 2.547 105 G HA2 -0.367 3.595 3.960 0.004 0.000 0.271 105 G HA3 -0.367 3.595 3.960 0.004 0.000 0.271 105 G C 0.472 175.262 174.900 -0.183 0.000 1.209 105 G CA 0.127 45.142 45.100 -0.141 0.000 0.959 105 G HN 0.354 nan 8.290 nan 0.000 0.563 106 I N 1.588 121.955 120.570 -0.338 0.000 2.567 106 I HA 0.009 4.181 4.170 0.004 0.000 0.257 106 I C 2.647 178.593 176.117 -0.284 0.000 1.184 106 I CA 1.894 62.906 61.300 -0.481 0.000 1.451 106 I CB -0.209 37.088 38.000 -1.172 0.000 1.089 106 I HN 0.491 nan 8.210 nan 0.000 0.441 107 R N 0.226 120.602 120.500 -0.207 0.000 2.285 107 R HA -0.009 4.333 4.340 0.004 0.000 0.213 107 R C 2.230 178.564 176.300 0.057 0.000 1.068 107 R CA 0.792 56.919 56.100 0.045 0.000 1.004 107 R CB -0.426 29.900 30.300 0.043 0.000 0.873 107 R HN 0.442 nan 8.270 nan 0.000 0.467 108 A N 0.601 123.392 122.820 -0.048 0.000 2.076 108 A HA -0.138 4.184 4.320 0.004 0.000 0.220 108 A C 0.344 177.829 177.584 -0.165 0.000 1.160 108 A CA 0.727 52.648 52.037 -0.192 0.000 0.653 108 A CB -0.166 18.560 19.000 -0.456 0.000 0.801 108 A HN 0.309 nan 8.150 nan 0.000 0.455 109 W N -0.811 120.505 121.300 0.028 0.000 2.278 109 W HA 0.348 5.010 4.660 0.004 0.000 0.317 109 W C -2.309 174.287 176.519 0.128 0.000 1.030 109 W CA -2.079 55.319 57.345 0.088 0.000 1.334 109 W CB 0.680 30.200 29.460 0.101 0.000 1.215 109 W HN 0.163 nan 8.180 nan 0.000 0.405 110 P HA -0.243 nan 4.420 nan 0.000 0.217 110 P C 1.599 179.003 177.300 0.174 0.000 1.151 110 P CA 2.598 65.810 63.100 0.187 0.000 0.849 110 P CB 0.231 32.005 31.700 0.123 0.000 0.787 111 A N -2.111 120.830 122.820 0.201 0.000 2.067 111 A HA -0.165 4.157 4.320 0.004 0.000 0.219 111 A C 2.076 179.698 177.584 0.064 0.000 1.158 111 A CA 0.981 53.078 52.037 0.100 0.000 0.661 111 A CB -1.783 17.299 19.000 0.137 0.000 0.801 111 A HN 0.295 nan 8.150 nan 0.000 0.452 112 W N 0.903 122.219 121.300 0.028 0.000 2.381 112 W HA -0.157 4.505 4.660 0.004 0.000 0.301 112 W C 2.218 178.702 176.519 -0.058 0.000 1.205 112 W CA 1.806 59.131 57.345 -0.034 0.000 1.285 112 W CB -0.081 29.363 29.460 -0.025 0.000 1.133 112 W HN 0.269 nan 8.180 nan 0.000 0.521 113 R N 0.057 120.567 120.500 0.017 0.000 2.081 113 R HA -0.154 4.188 4.340 0.004 0.000 0.235 113 R C 1.899 178.031 176.300 -0.281 0.000 1.131 113 R CA 1.718 57.713 56.100 -0.175 0.000 0.960 113 R CB -0.846 29.475 30.300 0.035 0.000 0.856 113 R HN 0.213 nan 8.270 nan 0.000 0.436 114 N N 0.314 118.889 118.700 -0.207 0.000 2.188 114 N HA -0.092 4.651 4.740 0.004 0.000 0.184 114 N C 1.442 176.732 175.510 -0.366 0.000 1.018 114 N CA 1.105 54.011 53.050 -0.241 0.000 0.858 114 N CB 0.035 38.407 38.487 -0.191 0.000 0.989 114 N HN 0.187 nan 8.380 nan 0.000 0.426 115 R N -0.883 119.335 120.500 -0.471 0.000 2.344 115 R HA 0.337 4.679 4.340 0.004 0.000 0.209 115 R C 1.272 177.274 176.300 -0.498 0.000 0.886 115 R CA 0.129 55.845 56.100 -0.640 0.000 1.040 115 R CB -0.333 29.273 30.300 -1.157 0.000 1.114 115 R HN 0.250 nan 8.270 nan 0.000 0.547 116 c N 0.082 118.318 118.600 -0.607 0.000 2.878 116 c HA 0.222 4.794 4.570 0.004 0.000 0.490 116 c C 1.207 174.830 174.090 -0.778 0.000 1.339 116 c CA -0.481 55.490 56.329 -0.597 0.000 2.353 116 c CB 0.154 42.261 42.510 -0.671 0.000 3.174 116 c HN 0.395 nan 8.230 nan 0.000 0.569 117 Q N 2.040 121.060 119.800 -1.300 0.000 2.315 117 Q HA -0.001 4.342 4.340 0.004 0.000 0.289 117 Q C 0.019 175.760 176.000 -0.432 0.000 1.044 117 Q CA 0.997 56.180 55.803 -1.034 0.000 0.920 117 Q CB -0.005 28.042 28.738 -1.151 0.000 1.214 117 Q HN 0.679 nan 8.270 nan 0.000 0.392 118 N N 1.008 119.573 118.700 -0.225 0.000 2.753 118 N HA -0.221 4.521 4.740 0.004 0.000 0.251 118 N C -1.011 174.443 175.510 -0.094 0.000 1.097 118 N CA 0.821 53.803 53.050 -0.113 0.000 0.786 118 N CB -0.409 38.019 38.487 -0.098 0.000 1.137 118 N HN 0.549 nan 8.380 nan 0.000 0.566 119 R N 0.513 120.952 120.500 -0.101 0.000 2.758 119 R HA 0.276 4.618 4.340 0.004 0.000 0.265 119 R C -0.431 175.877 176.300 0.014 0.000 1.016 119 R CA -0.757 55.315 56.100 -0.046 0.000 1.040 119 R CB 0.595 30.871 30.300 -0.039 0.000 1.152 119 R HN -0.006 nan 8.270 nan 0.000 0.503 120 D N 1.886 122.306 120.400 0.033 0.000 2.435 120 D HA 0.043 4.685 4.640 0.004 0.000 0.230 120 D C 0.963 177.328 176.300 0.108 0.000 1.215 120 D CA -0.198 53.834 54.000 0.053 0.000 0.947 120 D CB 0.603 41.421 40.800 0.030 0.000 1.048 120 D HN 0.362 nan 8.370 nan 0.000 0.512 121 V N 1.741 121.752 119.914 0.161 0.000 3.623 121 V HA 0.145 4.267 4.120 0.004 0.000 0.271 121 V C 1.994 178.264 176.094 0.292 0.000 1.248 121 V CA 0.091 62.584 62.300 0.322 0.000 1.156 121 V CB -0.568 31.433 31.823 0.296 0.000 0.870 121 V HN 0.253 nan 8.190 nan 0.000 0.453 122 R N 1.822 122.411 120.500 0.148 0.000 2.117 122 R HA -0.225 4.117 4.340 0.004 0.000 0.243 122 R C 2.491 178.835 176.300 0.073 0.000 1.143 122 R CA 2.257 58.420 56.100 0.105 0.000 0.968 122 R CB -0.496 29.841 30.300 0.062 0.000 0.863 122 R HN 0.880 nan 8.270 nan 0.000 0.444 123 Q N -0.299 119.494 119.800 -0.010 0.000 2.173 123 Q HA -0.256 4.087 4.340 0.004 0.000 0.208 123 Q C 1.306 177.216 176.000 -0.149 0.000 0.989 123 Q CA 1.933 57.655 55.803 -0.135 0.000 0.872 123 Q CB -0.660 27.907 28.738 -0.285 0.000 0.909 123 Q HN 0.470 nan 8.270 nan 0.000 0.420 124 Y N 1.161 121.512 120.300 0.085 0.000 2.421 124 Y HA -0.077 4.475 4.550 0.003 0.000 0.292 124 Y C 2.256 178.196 175.900 0.066 0.000 1.136 124 Y CA 1.162 59.322 58.100 0.099 0.000 1.255 124 Y CB 0.221 38.765 38.460 0.141 0.000 0.991 124 Y HN 0.244 nan 8.280 nan 0.000 0.552 125 V N -2.027 117.996 119.914 0.181 0.000 3.528 125 V HA 0.135 4.257 4.120 0.004 0.000 0.294 125 V C 0.414 176.545 176.094 0.063 0.000 1.404 125 V CA -0.512 61.855 62.300 0.111 0.000 1.065 125 V CB -0.803 31.089 31.823 0.115 0.000 0.904 125 V HN 0.283 nan 8.190 nan 0.000 0.435 126 Q N 1.400 121.226 119.800 0.044 0.000 2.330 126 Q HA 0.435 4.777 4.340 0.004 0.000 0.279 126 Q C 1.030 177.040 176.000 0.017 0.000 1.024 126 Q CA 0.441 56.258 55.803 0.024 0.000 0.900 126 Q CB 0.511 29.255 28.738 0.009 0.000 1.221 126 Q HN 0.960 nan 8.270 nan 0.000 0.396 127 G N 1.981 110.790 108.800 0.016 0.000 2.187 127 G HA2 -0.317 3.645 3.960 0.004 0.000 0.261 127 G HA3 -0.317 3.645 3.960 0.004 0.000 0.261 127 G C 0.412 175.319 174.900 0.012 0.000 1.000 127 G CA 0.214 45.321 45.100 0.011 0.000 0.718 127 G HN 0.777 nan 8.290 nan 0.000 0.519 128 c N -0.291 118.319 118.600 0.016 0.000 2.673 128 c HA 0.547 5.119 4.570 0.004 0.000 0.264 128 c C 2.308 176.406 174.090 0.013 0.000 1.304 128 c CA 0.569 56.906 56.329 0.013 0.000 1.727 128 c CB -0.819 41.700 42.510 0.014 0.000 1.932 128 c HN 2.044 nan 8.230 nan 0.000 0.563 129 G N 1.183 109.993 108.800 0.016 0.000 2.149 129 G HA2 -0.153 3.809 3.960 0.004 0.000 0.235 129 G HA3 -0.153 3.809 3.960 0.004 0.000 0.235 129 G C 0.031 174.941 174.900 0.018 0.000 1.018 129 G CA 0.552 45.661 45.100 0.015 0.000 0.728 129 G HN 0.909 nan 8.290 nan 0.000 0.508 130 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 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556