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 1bb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcLKRVV 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 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.156 0.000 1.064 2 V N 4.817 124.727 119.914 -0.007 0.000 2.311 2 V HA 0.401 4.521 4.120 0.000 0.000 0.275 2 V C -0.240 175.897 176.094 0.072 0.000 1.022 2 V CA -0.595 61.755 62.300 0.084 0.000 0.830 2 V CB 0.209 32.070 31.823 0.064 0.000 1.012 2 V HN 0.569 nan 8.190 nan 0.000 0.452 3 F N 3.252 123.211 119.950 0.015 0.000 2.496 3 F HA 0.315 4.842 4.527 0.000 0.000 0.344 3 F C 0.973 176.746 175.800 -0.044 0.000 1.155 3 F CA -0.177 57.796 58.000 -0.045 0.000 1.302 3 F CB 0.756 39.682 39.000 -0.124 0.000 1.159 3 F HN 0.669 nan 8.300 nan 0.000 0.595 4 E N 1.848 122.113 120.200 0.108 0.000 2.283 4 E HA 0.306 4.656 4.350 0.000 0.000 0.271 4 E C 0.981 177.547 176.600 -0.057 0.000 1.031 4 E CA -0.692 55.736 56.400 0.047 0.000 0.868 4 E CB 0.915 30.628 29.700 0.022 0.000 1.094 4 E HN 0.562 nan 8.360 nan 0.000 0.401 5 R N 1.938 122.383 120.500 -0.091 0.000 2.179 5 R HA -0.261 4.079 4.340 0.000 0.000 0.238 5 R C 1.545 177.756 176.300 -0.149 0.000 1.119 5 R CA 2.733 58.709 56.100 -0.208 0.000 0.915 5 R CB -0.897 29.404 30.300 0.001 0.000 0.870 5 R HN 0.829 nan 8.270 nan 0.000 0.432 6 c N 0.329 118.901 118.600 -0.047 0.000 2.419 6 c HA -0.046 4.524 4.570 0.000 0.000 0.281 6 c C 2.531 176.616 174.090 -0.007 0.000 1.336 6 c CA 0.729 57.046 56.329 -0.020 0.000 1.770 6 c CB -0.954 41.557 42.510 0.002 0.000 1.929 6 c HN 0.656 nan 8.230 nan 0.000 0.509 7 E N 0.672 120.883 120.200 0.019 0.000 2.077 7 E HA -0.230 4.120 4.350 0.000 0.000 0.193 7 E C 2.064 178.735 176.600 0.119 0.000 0.989 7 E CA 1.097 57.551 56.400 0.089 0.000 0.800 7 E CB -0.172 29.605 29.700 0.129 0.000 0.746 7 E HN 0.520 nan 8.360 nan 0.000 0.452 8 L N 0.927 122.166 121.223 0.027 0.000 2.056 8 L HA -0.042 4.298 4.340 0.000 0.000 0.207 8 L C 2.311 179.071 176.870 -0.183 0.000 1.078 8 L CA 2.086 56.773 54.840 -0.255 0.000 0.749 8 L CB -0.752 40.988 42.059 -0.532 0.000 0.901 8 L HN 0.172 nan 8.230 nan 0.000 0.433 9 A N -0.251 122.499 122.820 -0.117 0.000 1.892 9 A HA -0.260 4.060 4.320 0.000 0.000 0.218 9 A C 2.448 180.019 177.584 -0.022 0.000 1.188 9 A CA 2.062 54.072 52.037 -0.045 0.000 0.631 9 A CB -0.615 18.380 19.000 -0.008 0.000 0.822 9 A HN 0.508 nan 8.150 nan 0.000 0.447 10 R N -1.183 119.311 120.500 -0.010 0.000 2.096 10 R HA -0.084 4.256 4.340 0.000 0.000 0.235 10 R C 2.287 178.585 176.300 -0.004 0.000 1.127 10 R CA 1.748 57.850 56.100 0.004 0.000 0.968 10 R CB -0.691 29.620 30.300 0.018 0.000 0.861 10 R HN 0.577 nan 8.270 nan 0.000 0.440 11 T N 1.675 116.222 114.554 -0.011 0.000 2.737 11 T HA -0.073 4.277 4.350 0.000 0.000 0.265 11 T C 1.914 176.575 174.700 -0.065 0.000 1.038 11 T CA 0.960 63.047 62.100 -0.021 0.000 1.144 11 T CB -0.124 68.733 68.868 -0.018 0.000 0.866 11 T HN 0.129 nan 8.240 nan 0.000 0.434 12 L N 0.603 121.769 121.223 -0.094 0.000 2.083 12 L HA -0.083 4.257 4.340 0.000 0.000 0.209 12 L C 2.704 179.527 176.870 -0.079 0.000 1.083 12 L CA 1.326 56.102 54.840 -0.107 0.000 0.752 12 L CB -0.444 41.564 42.059 -0.085 0.000 0.899 12 L HN 0.229 nan 8.230 nan 0.000 0.433 13 K N 0.316 120.697 120.400 -0.032 0.000 2.057 13 K HA -0.212 4.108 4.320 0.000 0.000 0.207 13 K C 2.357 178.945 176.600 -0.019 0.000 1.049 13 K CA 1.186 57.468 56.287 -0.008 0.000 0.931 13 K CB -0.039 32.468 32.500 0.013 0.000 0.714 13 K HN 0.078 nan 8.250 nan 0.000 0.440 14 R N 0.551 121.038 120.500 -0.022 0.000 2.120 14 R HA -0.059 4.281 4.340 0.000 0.000 0.234 14 R C 1.550 177.827 176.300 -0.038 0.000 1.123 14 R CA 1.047 57.135 56.100 -0.020 0.000 0.975 14 R CB -0.065 30.229 30.300 -0.011 0.000 0.866 14 R HN 0.255 nan 8.270 nan 0.000 0.446 15 L N -0.034 121.149 121.223 -0.068 0.000 2.627 15 L HA 0.205 4.545 4.340 0.000 0.000 0.232 15 L C 0.821 177.614 176.870 -0.129 0.000 1.150 15 L CA 0.373 55.152 54.840 -0.101 0.000 0.917 15 L CB 0.409 42.388 42.059 -0.133 0.000 1.104 15 L HN 0.430 nan 8.230 nan 0.000 0.445 16 G N -0.091 108.659 108.800 -0.083 0.000 2.198 16 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 16 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 16 G C 0.718 175.574 174.900 -0.074 0.000 1.042 16 G CA 0.171 45.241 45.100 -0.051 0.000 0.791 16 G HN 0.154 nan 8.290 nan 0.000 0.502 17 M N 0.024 119.541 119.600 -0.139 0.000 2.510 17 M HA 0.165 4.645 4.480 0.000 0.000 0.256 17 M C 0.900 177.263 176.300 0.104 0.000 1.132 17 M CA 0.024 55.188 55.300 -0.226 0.000 1.105 17 M CB -0.445 31.834 32.600 -0.536 0.000 1.375 17 M HN 0.279 nan 8.290 nan 0.000 0.477 18 D N 1.164 121.638 120.400 0.124 0.000 2.346 18 D HA 0.331 4.971 4.640 0.000 0.000 0.267 18 D C 1.209 177.622 176.300 0.189 0.000 1.320 18 D CA 1.294 55.406 54.000 0.186 0.000 0.951 18 D CB 0.009 40.877 40.800 0.113 0.000 1.079 18 D HN 0.570 nan 8.370 nan 0.000 0.509 19 G N 3.609 112.558 108.800 0.248 0.000 2.175 19 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 19 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 19 G C 0.269 175.287 174.900 0.196 0.000 0.982 19 G CA -0.005 45.199 45.100 0.173 0.000 0.641 19 G HN 0.572 nan 8.290 nan 0.000 0.527 20 Y N 2.312 122.730 120.300 0.196 0.000 2.745 20 Y HA 0.300 4.850 4.550 0.000 0.000 0.335 20 Y C 1.577 177.585 175.900 0.179 0.000 1.212 20 Y CA 1.130 59.314 58.100 0.140 0.000 1.535 20 Y CB 0.054 38.542 38.460 0.047 0.000 1.220 20 Y HN 0.401 nan 8.280 nan 0.000 0.531 21 R N 3.950 124.206 120.500 -0.405 0.000 3.525 21 R HA -0.235 4.105 4.340 0.000 0.000 0.276 21 R C 1.085 177.338 176.300 -0.078 0.000 1.116 21 R CA 0.800 56.738 56.100 -0.270 0.000 0.745 21 R CB -1.839 28.313 30.300 -0.246 0.000 1.185 21 R HN 1.318 nan 8.270 nan 0.000 0.454 22 G N -0.495 108.283 108.800 -0.037 0.000 2.184 22 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 22 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 22 G C 0.261 175.158 174.900 -0.006 0.000 0.975 22 G CA 0.422 45.514 45.100 -0.013 0.000 0.642 22 G HN 0.394 nan 8.290 nan 0.000 0.536 23 I N 2.529 123.110 120.570 0.017 0.000 2.325 23 I HA 0.401 4.571 4.170 0.000 0.000 0.291 23 I C 1.259 177.357 176.117 -0.033 0.000 1.019 23 I CA -0.133 61.089 61.300 -0.130 0.000 1.302 23 I CB 1.496 39.196 38.000 -0.499 0.000 1.401 23 I HN 0.335 nan 8.210 nan 0.000 0.485 24 S N 5.672 121.334 115.700 -0.063 0.000 2.584 24 S HA 0.057 4.528 4.470 0.000 0.000 0.270 24 S C 0.981 175.629 174.600 0.080 0.000 1.346 24 S CA -0.627 57.596 58.200 0.038 0.000 1.018 24 S CB 1.014 64.236 63.200 0.036 0.000 0.899 24 S HN 0.622 nan 8.310 nan 0.000 0.542 25 L N 2.196 123.538 121.223 0.198 0.000 2.079 25 L HA 0.030 4.370 4.340 0.000 0.000 0.210 25 L C 2.598 179.587 176.870 0.199 0.000 1.081 25 L CA 2.369 57.373 54.840 0.273 0.000 0.752 25 L CB -1.546 40.622 42.059 0.181 0.000 0.896 25 L HN 0.953 nan 8.230 nan 0.000 0.433 26 A N -0.747 122.157 122.820 0.140 0.000 1.972 26 A HA -0.251 4.069 4.320 0.000 0.000 0.219 26 A C 2.103 179.741 177.584 0.090 0.000 1.169 26 A CA 2.089 54.220 52.037 0.156 0.000 0.635 26 A CB -0.926 18.178 19.000 0.175 0.000 0.810 26 A HN 0.659 nan 8.150 nan 0.000 0.446 27 N N -1.661 117.051 118.700 0.020 0.000 2.270 27 N HA -0.124 4.616 4.740 0.000 0.000 0.181 27 N C 1.436 176.912 175.510 -0.056 0.000 1.016 27 N CA 1.313 54.368 53.050 0.008 0.000 0.870 27 N CB -0.216 38.212 38.487 -0.099 0.000 0.979 27 N HN 0.742 nan 8.380 nan 0.000 0.431 28 W N 0.397 121.715 121.300 0.031 0.000 2.418 28 W HA -0.003 4.657 4.660 -0.000 0.000 0.292 28 W C 2.103 178.632 176.519 0.016 0.000 1.213 28 W CA 0.127 57.444 57.345 -0.046 0.000 1.283 28 W CB -0.064 29.347 29.460 -0.082 0.000 1.119 28 W HN 0.055 nan 8.180 nan 0.000 0.542 29 M N -0.745 118.989 119.600 0.223 0.000 2.117 29 M HA -0.199 4.281 4.480 0.000 0.000 0.262 29 M C 2.195 178.480 176.300 -0.025 0.000 1.065 29 M CA 1.211 56.598 55.300 0.145 0.000 1.114 29 M CB -1.872 30.820 32.600 0.152 0.000 1.361 29 M HN 0.178 nan 8.290 nan 0.000 0.408 30 c N 0.632 119.044 118.600 -0.313 0.000 2.425 30 c HA -0.158 4.412 4.570 0.000 0.000 0.277 30 c C 2.829 176.931 174.090 0.019 0.000 1.280 30 c CA 0.856 56.839 56.329 -0.577 0.000 1.744 30 c CB -1.256 40.969 42.510 -0.476 0.000 1.989 30 c HN 0.532 nan 8.230 nan 0.000 0.491 31 L N 1.966 123.305 121.223 0.193 0.000 1.994 31 L HA 0.067 4.407 4.340 0.000 0.000 0.208 31 L C 2.652 179.587 176.870 0.109 0.000 1.071 31 L CA 2.647 57.618 54.840 0.218 0.000 0.745 31 L CB -0.980 41.096 42.059 0.028 0.000 0.892 31 L HN 0.312 nan 8.230 nan 0.000 0.431 32 A N -0.516 122.396 122.820 0.153 0.000 1.908 32 A HA -0.241 4.079 4.320 0.000 0.000 0.218 32 A C 2.445 179.998 177.584 -0.052 0.000 1.181 32 A CA 1.957 54.056 52.037 0.104 0.000 0.627 32 A CB -0.707 18.412 19.000 0.199 0.000 0.818 32 A HN 0.467 nan 8.150 nan 0.000 0.445 33 K N -0.950 119.353 120.400 -0.161 0.000 2.002 33 K HA -0.189 4.131 4.320 0.000 0.000 0.209 33 K C 1.741 177.993 176.600 -0.580 0.000 1.048 33 K CA 1.798 57.670 56.287 -0.693 0.000 0.930 33 K CB -0.367 31.766 32.500 -0.611 0.000 0.714 33 K HN 0.693 nan 8.250 nan 0.000 0.438 34 W N 1.235 122.466 121.300 -0.116 0.000 2.678 34 W HA 0.013 4.673 4.660 0.000 0.000 0.256 34 W C 2.140 178.646 176.519 -0.022 0.000 1.280 34 W CA -0.172 57.141 57.345 -0.054 0.000 1.345 34 W CB 0.321 29.769 29.460 -0.020 0.000 1.118 34 W HN 0.142 nan 8.180 nan 0.000 0.629 35 E N -0.557 119.718 120.200 0.125 0.000 2.102 35 E HA -0.056 4.294 4.350 0.000 0.000 0.190 35 E C 1.944 178.574 176.600 0.051 0.000 0.971 35 E CA 1.615 58.082 56.400 0.111 0.000 0.821 35 E CB -0.195 29.535 29.700 0.051 0.000 0.777 35 E HN 0.267 nan 8.360 nan 0.000 0.460 36 S N -2.346 113.332 115.700 -0.038 0.000 2.817 36 S HA 0.299 4.769 4.470 0.000 0.000 0.262 36 S C 1.248 175.776 174.600 -0.120 0.000 1.051 36 S CA 0.499 58.668 58.200 -0.052 0.000 1.185 36 S CB 0.895 64.069 63.200 -0.044 0.000 1.152 36 S HN 0.211 nan 8.310 nan 0.000 0.653 37 G N 1.420 110.059 108.800 -0.269 0.000 2.221 37 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 37 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 37 G C 0.264 174.984 174.900 -0.299 0.000 1.041 37 G CA 0.111 44.960 45.100 -0.419 0.000 0.807 37 G HN 0.955 nan 8.290 nan 0.000 0.502 38 Y N -3.064 117.187 120.300 -0.082 0.000 4.177 38 Y HA -0.194 4.356 4.550 0.000 0.000 0.227 38 Y C 0.844 176.751 175.900 0.010 0.000 1.154 38 Y CA 0.422 58.487 58.100 -0.058 0.000 1.887 38 Y CB -2.242 36.223 38.460 0.009 0.000 1.594 38 Y HN 0.697 nan 8.280 nan 0.000 0.668 39 N N 0.874 119.627 118.700 0.089 0.000 2.457 39 N HA 0.274 5.014 4.740 0.000 0.000 0.250 39 N C 1.019 176.558 175.510 0.048 0.000 0.982 39 N CA 0.412 53.508 53.050 0.076 0.000 0.941 39 N CB 1.129 39.636 38.487 0.035 0.000 1.120 39 N HN 0.244 nan 8.380 nan 0.000 0.505 40 T N 0.975 115.580 114.554 0.084 0.000 3.007 40 T HA 0.003 4.353 4.350 0.000 0.000 0.270 40 T C 1.140 175.878 174.700 0.064 0.000 1.107 40 T CA 0.890 63.026 62.100 0.060 0.000 1.118 40 T CB -0.003 68.932 68.868 0.112 0.000 0.889 40 T HN 0.426 nan 8.240 nan 0.000 0.506 41 R N 1.047 121.583 120.500 0.060 0.000 2.334 41 R HA 0.475 4.815 4.340 0.000 0.000 0.216 41 R C 0.910 177.247 176.300 0.061 0.000 0.905 41 R CA 0.168 56.307 56.100 0.065 0.000 1.064 41 R CB 0.012 30.341 30.300 0.048 0.000 1.046 41 R HN 0.476 nan 8.270 nan 0.000 0.508 42 A N 2.068 124.917 122.820 0.048 0.000 2.511 42 A HA 0.201 4.521 4.320 0.000 0.000 0.242 42 A C 0.491 178.093 177.584 0.030 0.000 1.069 42 A CA 0.390 52.447 52.037 0.035 0.000 0.763 42 A CB 0.173 19.189 19.000 0.025 0.000 1.001 42 A HN 0.269 nan 8.150 nan 0.000 0.498 43 T N -0.145 114.404 114.554 -0.010 0.000 2.933 43 T HA 0.587 4.937 4.350 0.000 0.000 0.305 43 T C -0.988 173.672 174.700 -0.067 0.000 1.092 43 T CA -0.855 61.179 62.100 -0.109 0.000 1.008 43 T CB 1.456 70.216 68.868 -0.180 0.000 1.102 43 T HN 0.669 nan 8.240 nan 0.000 0.469 44 N N 1.561 120.211 118.700 -0.083 0.000 2.504 44 N HA 0.374 5.114 4.740 0.000 0.000 0.280 44 N C -1.833 173.690 175.510 0.023 0.000 1.052 44 N CA -0.703 52.347 53.050 0.000 0.000 0.887 44 N CB 1.145 39.651 38.487 0.033 0.000 1.323 44 N HN 0.749 nan 8.380 nan 0.000 0.509 45 Y N 3.495 123.755 120.300 -0.066 0.000 2.336 45 Y HA 0.450 5.000 4.550 0.000 0.000 0.335 45 Y C -0.687 175.205 175.900 -0.012 0.000 1.046 45 Y CA -0.691 57.380 58.100 -0.048 0.000 1.198 45 Y CB 0.635 39.073 38.460 -0.037 0.000 1.182 45 Y HN 0.467 nan 8.280 nan 0.000 0.502 46 N N 5.912 124.269 118.700 -0.572 0.000 2.546 46 N HA 0.266 5.006 4.740 0.000 0.000 0.238 46 N C 0.383 175.403 175.510 -0.818 0.000 0.984 46 N CA 0.232 52.980 53.050 -0.504 0.000 0.935 46 N CB 1.802 40.160 38.487 -0.216 0.000 1.122 46 N HN 0.866 nan 8.380 nan 0.000 0.510 47 A N 2.163 124.519 122.820 -0.772 0.000 2.070 47 A HA -0.059 4.261 4.320 0.000 0.000 0.220 47 A C 2.023 179.472 177.584 -0.226 0.000 1.159 47 A CA 1.765 53.496 52.037 -0.510 0.000 0.656 47 A CB -0.524 18.369 19.000 -0.180 0.000 0.800 47 A HN 0.642 nan 8.150 nan 0.000 0.453 48 G N 0.805 109.493 108.800 -0.186 0.000 2.453 48 G HA2 -0.243 3.718 3.960 0.000 0.000 0.215 48 G HA3 -0.243 3.718 3.960 0.000 0.000 0.215 48 G C 1.072 175.926 174.900 -0.077 0.000 1.201 48 G CA 1.342 46.384 45.100 -0.097 0.000 0.784 48 G HN 0.691 nan 8.290 nan 0.000 0.545 49 D N -1.021 119.323 120.400 -0.093 0.000 2.398 49 D HA 0.053 4.693 4.640 0.000 0.000 0.210 49 D C 1.051 177.322 176.300 -0.049 0.000 1.094 49 D CA -0.387 53.577 54.000 -0.060 0.000 0.839 49 D CB -0.240 40.530 40.800 -0.049 0.000 0.963 49 D HN 0.406 nan 8.370 nan 0.000 0.506 50 R N -0.249 120.203 120.500 -0.079 0.000 3.875 50 R HA -0.150 4.190 4.340 0.000 0.000 0.321 50 R C -0.111 176.269 176.300 0.133 0.000 1.196 50 R CA 0.962 57.098 56.100 0.061 0.000 0.868 50 R CB -3.048 27.325 30.300 0.123 0.000 1.333 50 R HN 0.479 nan 8.270 nan 0.000 0.522 51 S N -0.791 114.919 115.700 0.017 0.000 2.690 51 S HA 0.717 5.188 4.470 0.000 0.000 0.291 51 S C 0.099 174.767 174.600 0.114 0.000 1.138 51 S CA -0.547 57.699 58.200 0.076 0.000 1.013 51 S CB 2.712 65.919 63.200 0.012 0.000 1.053 51 S HN 0.118 nan 8.310 nan 0.000 0.539 52 T N 1.714 116.365 114.554 0.161 0.000 2.876 52 T HA 0.469 4.819 4.350 0.000 0.000 0.289 52 T C -1.625 173.069 174.700 -0.009 0.000 1.014 52 T CA -0.720 61.400 62.100 0.034 0.000 0.986 52 T CB 1.327 70.123 68.868 -0.122 0.000 1.021 52 T HN 0.637 nan 8.240 nan 0.000 0.458 53 D N 1.959 122.319 120.400 -0.066 0.000 2.232 53 D HA 0.346 4.986 4.640 0.000 0.000 0.242 53 D C -0.817 175.445 176.300 -0.064 0.000 1.093 53 D CA -0.008 54.043 54.000 0.085 0.000 0.845 53 D CB 1.093 41.986 40.800 0.155 0.000 1.124 53 D HN 0.416 nan 8.370 nan 0.000 0.467 54 Y N 0.427 120.841 120.300 0.191 0.000 2.409 54 Y HA 0.488 5.038 4.550 0.000 0.000 0.339 54 Y C 1.266 177.250 175.900 0.140 0.000 1.033 54 Y CA -0.280 57.911 58.100 0.151 0.000 1.094 54 Y CB 1.994 40.537 38.460 0.138 0.000 1.210 54 Y HN 0.640 nan 8.280 nan 0.000 0.456 55 G N 1.905 110.852 108.800 0.245 0.000 2.750 55 G HA2 -0.318 3.642 3.960 0.000 0.000 0.228 55 G HA3 -0.318 3.642 3.960 0.000 0.000 0.228 55 G C 0.689 175.598 174.900 0.015 0.000 1.367 55 G CA 0.017 45.192 45.100 0.125 0.000 0.871 55 G HN 0.887 nan 8.290 nan 0.000 0.560 56 I N -0.917 119.561 120.570 -0.154 0.000 2.335 56 I HA -0.041 4.129 4.170 0.000 0.000 0.251 56 I C 1.957 177.790 176.117 -0.474 0.000 1.129 56 I CA 1.960 63.033 61.300 -0.379 0.000 1.402 56 I CB -0.143 37.465 38.000 -0.652 0.000 1.069 56 I HN 0.387 nan 8.210 nan 0.000 0.424 57 F N 0.302 120.256 119.950 0.006 0.000 2.678 57 F HA 0.245 4.772 4.527 0.000 0.000 0.305 57 F C 0.662 176.526 175.800 0.107 0.000 1.090 57 F CA -0.504 57.452 58.000 -0.072 0.000 1.272 57 F CB -0.214 38.709 39.000 -0.128 0.000 1.060 57 F HN -0.047 nan 8.300 nan 0.000 0.576 58 Q N 1.172 121.156 119.800 0.307 0.000 2.454 58 Q HA -0.198 4.142 4.340 0.000 0.000 0.341 58 Q C -0.326 176.016 176.000 0.569 0.000 1.437 58 Q CA 0.586 56.620 55.803 0.385 0.000 0.935 58 Q CB -1.803 27.150 28.738 0.359 0.000 1.164 58 Q HN 0.479 nan 8.270 nan 0.000 0.373 59 I N 1.127 122.001 120.570 0.508 0.000 2.395 59 I HA 0.104 4.274 4.170 0.000 0.000 0.289 59 I C 1.278 177.687 176.117 0.488 0.000 1.023 59 I CA -0.144 61.449 61.300 0.488 0.000 1.350 59 I CB 0.719 38.947 38.000 0.381 0.000 1.409 59 I HN 0.174 nan 8.210 nan 0.000 0.507 60 N N 3.841 122.845 118.700 0.506 0.000 2.520 60 N HA -0.019 4.721 4.740 0.000 0.000 0.273 60 N C 1.030 176.776 175.510 0.392 0.000 1.155 60 N CA -0.021 53.290 53.050 0.434 0.000 0.967 60 N CB 1.152 39.871 38.487 0.386 0.000 1.092 60 N HN 0.716 nan 8.380 nan 0.000 0.457 61 S N 3.185 119.080 115.700 0.325 0.000 2.555 61 S HA -0.084 4.386 4.470 0.000 0.000 0.230 61 S C 1.648 176.265 174.600 0.027 0.000 0.978 61 S CA 0.319 58.655 58.200 0.227 0.000 0.934 61 S CB 0.064 63.469 63.200 0.343 0.000 0.766 61 S HN 0.727 nan 8.310 nan 0.000 0.533 62 R N -0.219 120.216 120.500 -0.108 0.000 2.127 62 R HA 0.115 4.455 4.340 0.000 0.000 0.217 62 R C 1.104 177.007 176.300 -0.662 0.000 1.074 62 R CA 1.121 56.960 56.100 -0.435 0.000 0.991 62 R CB -0.150 29.740 30.300 -0.684 0.000 0.895 62 R HN 0.540 nan 8.270 nan 0.000 0.450 63 Y N -2.865 117.254 120.300 -0.302 0.000 2.581 63 Y HA 0.217 4.767 4.550 0.000 0.000 0.271 63 Y C 1.077 176.485 175.900 -0.820 0.000 1.100 63 Y CA -0.267 57.411 58.100 -0.703 0.000 1.281 63 Y CB 0.081 37.852 38.460 -1.149 0.000 1.237 63 Y HN 0.014 nan 8.280 nan 0.000 0.514 64 W N -0.560 120.831 121.300 0.151 0.000 2.798 64 W HA 0.271 4.931 4.660 -0.000 0.000 0.260 64 W C 0.519 177.068 176.519 0.049 0.000 1.165 64 W CA 0.000 57.396 57.345 0.085 0.000 1.501 64 W CB -0.077 29.441 29.460 0.095 0.000 1.023 64 W HN -0.061 nan 8.180 nan 0.000 0.615 65 c N -0.208 118.539 118.600 0.245 0.000 2.719 65 c HA 0.589 5.159 4.570 0.000 0.000 0.327 65 c C -0.282 173.835 174.090 0.044 0.000 1.238 65 c CA -1.181 55.219 56.329 0.119 0.000 1.727 65 c CB 0.989 43.540 42.510 0.068 0.000 2.256 65 c HN 0.323 nan 8.230 nan 0.000 0.489 66 N N 1.061 119.765 118.700 0.006 0.000 2.425 66 N HA 0.290 5.030 4.740 0.000 0.000 0.268 66 N C -0.478 175.002 175.510 -0.051 0.000 0.991 66 N CA -0.082 52.963 53.050 -0.008 0.000 0.931 66 N CB 1.270 39.761 38.487 0.007 0.000 1.130 66 N HN 0.933 nan 8.380 nan 0.000 0.493 67 D N 2.670 123.054 120.400 -0.025 0.000 2.469 67 D HA 0.145 4.785 4.640 0.000 0.000 0.213 67 D C 1.113 177.426 176.300 0.020 0.000 1.135 67 D CA 0.243 54.228 54.000 -0.024 0.000 0.834 67 D CB -0.174 40.650 40.800 0.040 0.000 1.009 67 D HN 0.800 nan 8.370 nan 0.000 0.507 68 G N 1.089 109.899 108.800 0.016 0.000 2.175 68 G HA2 -0.397 3.563 3.960 0.000 0.000 0.265 68 G HA3 -0.397 3.563 3.960 0.000 0.000 0.265 68 G C 0.883 175.798 174.900 0.025 0.000 0.979 68 G CA 0.913 46.023 45.100 0.015 0.000 0.663 68 G HN 0.494 nan 8.290 nan 0.000 0.533 69 K N -0.401 120.026 120.400 0.046 0.000 2.438 69 K HA 0.289 4.610 4.320 0.000 0.000 0.206 69 K C 0.773 177.411 176.600 0.063 0.000 1.081 69 K CA 0.701 57.018 56.287 0.050 0.000 1.053 69 K CB 1.141 33.676 32.500 0.058 0.000 0.908 69 K HN 0.449 nan 8.250 nan 0.000 0.556 70 T N 0.794 115.381 114.554 0.054 0.000 2.779 70 T HA 0.422 4.772 4.350 0.000 0.000 0.280 70 T C -2.724 171.972 174.700 -0.006 0.000 0.987 70 T CA -2.386 59.737 62.100 0.039 0.000 0.966 70 T CB 1.302 70.196 68.868 0.044 0.000 0.933 70 T HN -0.193 nan 8.240 nan 0.000 0.442 71 P HA 0.321 nan 4.420 nan 0.000 0.271 71 P C 0.937 178.195 177.300 -0.071 0.000 1.216 71 P CA 0.518 63.600 63.100 -0.031 0.000 0.776 71 P CB 0.458 32.147 31.700 -0.019 0.000 0.881 72 G N 1.383 110.141 108.800 -0.070 0.000 2.198 72 G HA2 -0.119 3.842 3.960 0.000 0.000 0.260 72 G HA3 -0.119 3.842 3.960 0.000 0.000 0.260 72 G C 0.417 175.226 174.900 -0.152 0.000 1.025 72 G CA 0.042 45.081 45.100 -0.100 0.000 0.769 72 G HN 0.902 nan 8.290 nan 0.000 0.507 73 A N -0.922 121.825 122.820 -0.122 0.000 2.440 73 A HA 0.669 4.989 4.320 0.000 0.000 0.251 73 A C 1.347 178.864 177.584 -0.112 0.000 1.089 73 A CA 0.596 52.550 52.037 -0.138 0.000 0.779 73 A CB 1.027 19.983 19.000 -0.074 0.000 1.022 73 A HN 0.985 nan 8.150 nan 0.000 0.492 74 V N 2.034 121.863 119.914 -0.142 0.000 3.263 74 V HA 0.012 4.133 4.120 0.000 0.000 0.248 74 V C 1.051 177.122 176.094 -0.038 0.000 1.145 74 V CA 0.892 63.137 62.300 -0.092 0.000 1.107 74 V CB -1.077 30.672 31.823 -0.124 0.000 0.797 74 V HN 1.074 nan 8.190 nan 0.000 0.467 75 N N 0.534 119.212 118.700 -0.036 0.000 2.714 75 N HA -0.257 4.483 4.740 0.000 0.000 0.253 75 N C 0.830 176.373 175.510 0.055 0.000 1.024 75 N CA 0.794 53.873 53.050 0.048 0.000 0.726 75 N CB -0.895 37.648 38.487 0.094 0.000 0.908 75 N HN 0.526 nan 8.380 nan 0.000 0.542 76 A N -0.835 121.972 122.820 -0.022 0.000 2.070 76 A HA -0.112 4.208 4.320 0.000 0.000 0.220 76 A C 2.345 179.860 177.584 -0.114 0.000 1.159 76 A CA 1.463 53.463 52.037 -0.061 0.000 0.656 76 A CB -0.401 18.571 19.000 -0.047 0.000 0.800 76 A HN 0.677 nan 8.150 nan 0.000 0.453 77 c N -1.661 116.982 118.600 0.072 0.000 2.618 77 c HA 0.210 4.780 4.570 0.000 0.000 0.264 77 c C 0.661 174.755 174.090 0.006 0.000 1.334 77 c CA 0.167 56.515 56.329 0.032 0.000 1.731 77 c CB -1.892 40.705 42.510 0.145 0.000 1.852 77 c HN 0.802 nan 8.230 nan 0.000 0.566 78 H N -0.733 118.390 119.070 0.089 0.000 2.677 78 H HA -0.158 4.398 4.556 -0.000 0.000 0.321 78 H C -0.257 175.095 175.328 0.040 0.000 1.171 78 H CA 0.227 56.306 56.048 0.050 0.000 1.139 78 H CB -1.247 28.540 29.762 0.042 0.000 1.515 78 H HN 0.425 nan 8.280 nan 0.000 0.423 79 L N 0.859 122.165 121.223 0.139 0.000 2.482 79 L HA 0.360 4.700 4.340 0.000 0.000 0.263 79 L C 0.026 176.918 176.870 0.037 0.000 0.957 79 L CA -0.651 54.236 54.840 0.078 0.000 0.836 79 L CB 2.151 44.251 42.059 0.069 0.000 1.324 79 L HN 0.235 nan 8.230 nan 0.000 0.406 80 S N 1.483 117.187 115.700 0.007 0.000 2.549 80 S HA 0.046 4.516 4.470 0.000 0.000 0.279 80 S C 1.220 175.765 174.600 -0.091 0.000 1.321 80 S CA -0.525 57.652 58.200 -0.037 0.000 1.054 80 S CB 0.958 64.139 63.200 -0.032 0.000 0.899 80 S HN 0.787 nan 8.310 nan 0.000 0.497 81 c N 3.650 122.126 118.600 -0.207 0.000 2.409 81 c HA -0.055 4.515 4.570 0.000 0.000 0.284 81 c C 2.992 176.873 174.090 -0.350 0.000 1.354 81 c CA 1.037 57.108 56.329 -0.429 0.000 1.787 81 c CB -2.063 39.799 42.510 -1.079 0.000 1.900 81 c HN 1.036 nan 8.230 nan 0.000 0.520 82 S N 1.605 117.182 115.700 -0.205 0.000 2.442 82 S HA -0.058 4.413 4.470 0.000 0.000 0.236 82 S C 1.814 176.399 174.600 -0.025 0.000 1.007 82 S CA 1.250 59.402 58.200 -0.081 0.000 0.965 82 S CB -0.384 62.793 63.200 -0.039 0.000 0.773 82 S HN 0.630 nan 8.310 nan 0.000 0.504 83 A N 1.253 124.057 122.820 -0.027 0.000 2.168 83 A HA 0.351 4.671 4.320 0.000 0.000 0.215 83 A C 1.963 179.564 177.584 0.029 0.000 1.152 83 A CA 0.610 52.651 52.037 0.006 0.000 0.716 83 A CB -0.561 18.444 19.000 0.009 0.000 0.794 83 A HN 0.597 nan 8.150 nan 0.000 0.465 84 L N -0.872 120.370 121.223 0.031 0.000 2.611 84 L HA 0.209 4.550 4.340 0.000 0.000 0.229 84 L C 0.681 177.616 176.870 0.107 0.000 1.137 84 L CA 0.141 55.031 54.840 0.084 0.000 0.901 84 L CB -0.005 42.130 42.059 0.125 0.000 1.098 84 L HN 0.316 nan 8.230 nan 0.000 0.456 85 L N -0.437 120.839 121.223 0.089 0.000 3.066 85 L HA 0.238 4.578 4.340 0.000 0.000 0.265 85 L C 0.235 177.147 176.870 0.070 0.000 1.232 85 L CA -0.119 54.782 54.840 0.101 0.000 1.031 85 L CB 0.265 42.400 42.059 0.127 0.000 1.379 85 L HN 0.283 nan 8.230 nan 0.000 0.563 86 Q N -0.480 119.356 119.800 0.061 0.000 2.212 86 Q HA 0.156 4.496 4.340 0.000 0.000 0.238 86 Q C -0.058 175.981 176.000 0.066 0.000 0.955 86 Q CA -0.758 55.076 55.803 0.051 0.000 0.906 86 Q CB 1.552 30.316 28.738 0.043 0.000 1.215 86 Q HN -0.012 nan 8.270 nan 0.000 0.478 87 D N 0.255 120.684 120.400 0.048 0.000 2.183 87 D HA -0.092 4.548 4.640 0.000 0.000 0.203 87 D C 0.105 176.471 176.300 0.109 0.000 0.969 87 D CA 0.965 54.992 54.000 0.044 0.000 0.842 87 D CB 0.089 40.873 40.800 -0.026 0.000 0.957 87 D HN 0.357 nan 8.370 nan 0.000 0.484 88 N N 1.336 120.086 118.700 0.083 0.000 2.408 88 N HA 0.032 4.772 4.740 0.000 0.000 0.257 88 N C 0.822 176.389 175.510 0.095 0.000 1.064 88 N CA -0.125 52.982 53.050 0.096 0.000 0.952 88 N CB 0.782 39.300 38.487 0.051 0.000 1.093 88 N HN 0.122 nan 8.380 nan 0.000 0.490 89 I N 1.398 122.034 120.570 0.111 0.000 3.810 89 I HA 0.195 4.365 4.170 0.000 0.000 0.322 89 I C 1.466 177.604 176.117 0.035 0.000 1.288 89 I CA -0.270 61.065 61.300 0.057 0.000 1.143 89 I CB -0.005 37.985 38.000 -0.016 0.000 1.012 89 I HN 0.311 nan 8.210 nan 0.000 0.423 90 A N 2.332 125.166 122.820 0.023 0.000 1.873 90 A HA -0.259 4.061 4.320 0.000 0.000 0.218 90 A C 1.739 179.315 177.584 -0.013 0.000 1.193 90 A CA 2.564 54.597 52.037 -0.006 0.000 0.629 90 A CB -0.826 18.172 19.000 -0.003 0.000 0.826 90 A HN 0.538 nan 8.150 nan 0.000 0.447 91 D N 0.004 120.408 120.400 0.008 0.000 2.117 91 D HA 0.016 4.656 4.640 0.000 0.000 0.197 91 D C 2.175 178.484 176.300 0.014 0.000 0.987 91 D CA 1.549 55.554 54.000 0.008 0.000 0.829 91 D CB -0.295 40.517 40.800 0.021 0.000 0.961 91 D HN 0.467 nan 8.370 nan 0.000 0.460 92 A N 0.419 123.271 122.820 0.052 0.000 1.902 92 A HA -0.147 4.173 4.320 0.000 0.000 0.217 92 A C 2.372 179.986 177.584 0.050 0.000 1.181 92 A CA 1.163 53.268 52.037 0.114 0.000 0.623 92 A CB -0.841 18.277 19.000 0.197 0.000 0.818 92 A HN 0.157 nan 8.150 nan 0.000 0.443 93 V N -0.204 119.705 119.914 -0.008 0.000 2.407 93 V HA -0.227 3.893 4.120 0.000 0.000 0.248 93 V C 3.013 178.927 176.094 -0.300 0.000 1.055 93 V CA 1.817 63.983 62.300 -0.223 0.000 1.049 93 V CB -1.124 30.569 31.823 -0.216 0.000 0.662 93 V HN 0.617 nan 8.190 nan 0.000 0.455 94 A N -1.275 121.435 122.820 -0.183 0.000 1.972 94 A HA -0.272 4.048 4.320 0.000 0.000 0.219 94 A C 2.389 179.874 177.584 -0.165 0.000 1.169 94 A CA 1.990 53.924 52.037 -0.172 0.000 0.635 94 A CB -0.993 17.953 19.000 -0.091 0.000 0.810 94 A HN 0.616 nan 8.150 nan 0.000 0.446 95 c N -1.102 117.421 118.600 -0.128 0.000 2.486 95 c HA 0.073 4.643 4.570 0.000 0.000 0.279 95 c C 2.467 176.417 174.090 -0.233 0.000 1.302 95 c CA 0.931 57.192 56.329 -0.112 0.000 1.720 95 c CB -1.335 41.163 42.510 -0.019 0.000 2.030 95 c HN 0.609 nan 8.230 nan 0.000 0.490 96 L N 1.868 122.915 121.223 -0.294 0.000 2.042 96 L HA -0.133 4.207 4.340 0.000 0.000 0.210 96 L C 2.469 179.083 176.870 -0.426 0.000 1.076 96 L CA 2.088 56.678 54.840 -0.417 0.000 0.749 96 L CB -0.901 40.698 42.059 -0.766 0.000 0.893 96 L HN 0.293 nan 8.230 nan 0.000 0.432 97 K N -0.925 119.186 120.400 -0.481 0.000 2.152 97 K HA -0.227 4.093 4.320 0.000 0.000 0.206 97 K C 2.246 178.762 176.600 -0.140 0.000 1.048 97 K CA 1.436 57.460 56.287 -0.438 0.000 0.933 97 K CB -0.142 31.989 32.500 -0.615 0.000 0.721 97 K HN 0.215 nan 8.250 nan 0.000 0.447 98 R N 0.989 121.380 120.500 -0.181 0.000 2.075 98 R HA -0.041 4.299 4.340 0.000 0.000 0.226 98 R C 1.816 177.963 176.300 -0.254 0.000 1.114 98 R CA 1.140 57.169 56.100 -0.118 0.000 0.972 98 R CB -0.628 29.629 30.300 -0.070 0.000 0.869 98 R HN -0.081 nan 8.270 nan 0.000 0.437 99 V N 1.061 120.631 119.914 -0.572 0.000 2.332 99 V HA -0.233 3.887 4.120 0.000 0.000 0.248 99 V C 2.217 178.055 176.094 -0.426 0.000 1.055 99 V CA 1.905 63.570 62.300 -1.058 0.000 1.038 99 V CB -0.619 30.538 31.823 -1.110 0.000 0.651 99 V HN 0.454 nan 8.190 nan 0.000 0.450 100 V N -1.805 118.021 119.914 -0.146 0.000 3.510 100 V HA 0.035 4.155 4.120 0.000 0.000 0.270 100 V C 2.016 178.134 176.094 0.041 0.000 1.201 100 V CA 1.131 63.451 62.300 0.034 0.000 1.166 100 V CB -0.973 30.995 31.823 0.242 0.000 0.825 100 V HN 0.414 nan 8.190 nan 0.000 0.484 101 R N 0.387 120.901 120.500 0.022 0.000 2.313 101 R HA 0.150 4.490 4.340 0.000 0.000 0.199 101 R C 0.006 176.330 176.300 0.040 0.000 0.958 101 R CA 0.145 56.268 56.100 0.039 0.000 1.047 101 R CB -0.042 30.289 30.300 0.052 0.000 0.955 101 R HN 0.543 nan 8.270 nan 0.000 0.481 102 D N -0.131 120.297 120.400 0.047 0.000 2.354 102 D HA 0.103 4.743 4.640 0.000 0.000 0.247 102 D C -1.443 174.871 176.300 0.023 0.000 1.138 102 D CA -1.983 52.058 54.000 0.068 0.000 0.958 102 D CB 0.990 41.876 40.800 0.143 0.000 1.144 102 D HN -0.251 nan 8.370 nan 0.000 0.458 103 P HA -0.217 nan 4.420 nan 0.000 0.217 103 P C 0.979 178.273 177.300 -0.010 0.000 1.158 103 P CA 1.535 64.634 63.100 -0.002 0.000 0.887 103 P CB 0.225 31.921 31.700 -0.006 0.000 0.792 104 Q N -1.372 118.418 119.800 -0.017 0.000 2.230 104 Q HA 0.040 4.380 4.340 0.000 0.000 0.202 104 Q C 1.423 177.404 176.000 -0.032 0.000 0.963 104 Q CA 0.842 56.631 55.803 -0.023 0.000 0.866 104 Q CB -0.445 28.271 28.738 -0.037 0.000 0.931 104 Q HN 0.265 nan 8.270 nan 0.000 0.452 105 G N 1.393 110.174 108.800 -0.031 0.000 2.566 105 G HA2 -0.378 3.582 3.960 0.000 0.000 0.280 105 G HA3 -0.378 3.582 3.960 0.000 0.000 0.280 105 G C 0.490 175.367 174.900 -0.038 0.000 1.225 105 G CA 0.136 45.217 45.100 -0.032 0.000 0.966 105 G HN 0.413 nan 8.290 nan 0.000 0.560 106 I N 1.518 122.000 120.570 -0.148 0.000 2.916 106 I HA -0.009 4.161 4.170 0.000 0.000 0.267 106 I C 2.574 178.553 176.117 -0.229 0.000 1.263 106 I CA 1.260 62.397 61.300 -0.271 0.000 1.471 106 I CB -0.209 37.183 38.000 -1.013 0.000 1.089 106 I HN 0.472 nan 8.210 nan 0.000 0.468 107 R N 0.423 120.849 120.500 -0.123 0.000 2.339 107 R HA 0.023 4.363 4.340 0.000 0.000 0.199 107 R C 2.114 178.482 176.300 0.114 0.000 1.018 107 R CA 0.673 56.836 56.100 0.105 0.000 1.036 107 R CB -0.228 30.138 30.300 0.110 0.000 0.899 107 R HN 0.365 nan 8.270 nan 0.000 0.473 108 A N 0.807 123.636 122.820 0.015 0.000 1.969 108 A HA -0.103 4.217 4.320 0.000 0.000 0.218 108 A C 0.421 177.930 177.584 -0.126 0.000 1.169 108 A CA 0.461 52.405 52.037 -0.155 0.000 0.635 108 A CB -0.116 18.619 19.000 -0.441 0.000 0.810 108 A HN 0.292 nan 8.150 nan 0.000 0.445 109 W N 0.310 121.664 121.300 0.089 0.000 2.358 109 W HA 0.345 5.005 4.660 0.000 0.000 0.307 109 W C 0.742 177.372 176.519 0.187 0.000 1.203 109 W CA -0.709 56.726 57.345 0.149 0.000 1.279 109 W CB 1.061 30.628 29.460 0.179 0.000 1.264 109 W HN -0.002 nan 8.180 nan 0.000 0.474 110 V N 3.972 124.068 119.914 0.303 0.000 2.407 110 V HA -0.330 3.790 4.120 0.000 0.000 0.248 110 V C 2.295 178.504 176.094 0.192 0.000 1.055 110 V CA 2.564 64.986 62.300 0.204 0.000 1.049 110 V CB -1.016 30.882 31.823 0.126 0.000 0.662 110 V HN 0.730 nan 8.190 nan 0.000 0.455 111 A N -1.072 121.891 122.820 0.239 0.000 1.933 111 A HA -0.281 4.039 4.320 0.000 0.000 0.218 111 A C 1.952 179.600 177.584 0.105 0.000 1.175 111 A CA 1.926 54.052 52.037 0.149 0.000 0.628 111 A CB -0.846 18.293 19.000 0.231 0.000 0.814 111 A HN 0.748 nan 8.150 nan 0.000 0.444 112 W N 0.535 121.889 121.300 0.090 0.000 2.381 112 W HA -0.114 4.547 4.660 0.000 0.000 0.301 112 W C 2.384 178.891 176.519 -0.020 0.000 1.205 112 W CA 1.764 59.126 57.345 0.028 0.000 1.285 112 W CB -0.120 29.383 29.460 0.071 0.000 1.133 112 W HN 0.209 nan 8.180 nan 0.000 0.521 113 R N -0.019 120.601 120.500 0.199 0.000 2.091 113 R HA -0.181 4.159 4.340 0.000 0.000 0.238 113 R C 1.824 178.010 176.300 -0.191 0.000 1.136 113 R CA 2.058 58.163 56.100 0.009 0.000 0.959 113 R CB -0.821 29.567 30.300 0.147 0.000 0.856 113 R HN 0.399 nan 8.270 nan 0.000 0.437 114 N N -0.326 118.281 118.700 -0.156 0.000 2.300 114 N HA -0.074 4.666 4.740 0.000 0.000 0.179 114 N C 1.431 176.729 175.510 -0.353 0.000 1.016 114 N CA 0.729 53.651 53.050 -0.213 0.000 0.876 114 N CB 0.137 38.527 38.487 -0.162 0.000 0.979 114 N HN 0.037 nan 8.380 nan 0.000 0.432 115 R N -1.229 118.976 120.500 -0.492 0.000 2.404 115 R HA 0.306 4.646 4.340 0.000 0.000 0.237 115 R C 0.736 176.706 176.300 -0.549 0.000 0.907 115 R CA 0.138 55.830 56.100 -0.681 0.000 1.063 115 R CB 0.504 29.969 30.300 -1.392 0.000 1.134 115 R HN 0.234 nan 8.270 nan 0.000 0.529 116 c N -1.074 117.122 118.600 -0.673 0.000 2.544 116 c HA 0.160 4.730 4.570 0.000 0.000 0.475 116 c C 0.879 174.457 174.090 -0.853 0.000 1.360 116 c CA -0.466 55.411 56.329 -0.753 0.000 2.555 116 c CB -0.138 41.697 42.510 -1.124 0.000 3.012 116 c HN 0.383 nan 8.230 nan 0.000 0.552 117 Q N 2.090 121.131 119.800 -1.266 0.000 2.308 117 Q HA -0.042 4.299 4.340 0.000 0.000 0.313 117 Q C 0.219 175.989 176.000 -0.384 0.000 1.075 117 Q CA 1.124 56.392 55.803 -0.890 0.000 0.995 117 Q CB -0.209 28.125 28.738 -0.672 0.000 1.107 117 Q HN 0.670 nan 8.270 nan 0.000 0.380 118 N N 1.407 119.975 118.700 -0.220 0.000 2.815 118 N HA -0.257 4.483 4.740 0.000 0.000 0.247 118 N C -0.885 174.562 175.510 -0.105 0.000 1.030 118 N CA 0.825 53.805 53.050 -0.116 0.000 0.881 118 N CB -0.449 37.981 38.487 -0.095 0.000 1.134 118 N HN 0.540 nan 8.380 nan 0.000 0.582 119 R N 0.568 120.988 120.500 -0.133 0.000 2.782 119 R HA 0.291 4.631 4.340 0.000 0.000 0.258 119 R C -0.474 175.811 176.300 -0.026 0.000 1.055 119 R CA -0.813 55.238 56.100 -0.081 0.000 1.065 119 R CB 0.730 30.969 30.300 -0.102 0.000 1.172 119 R HN -0.011 nan 8.270 nan 0.000 0.510 120 D N 1.554 121.956 120.400 0.003 0.000 2.358 120 D HA 0.042 4.682 4.640 0.000 0.000 0.258 120 D C 0.321 176.676 176.300 0.093 0.000 1.223 120 D CA 0.170 54.190 54.000 0.034 0.000 0.886 120 D CB 1.209 42.021 40.800 0.020 0.000 1.120 120 D HN 0.374 nan 8.370 nan 0.000 0.482 121 V N 1.902 121.898 119.914 0.138 0.000 3.159 121 V HA 0.269 4.389 4.120 0.000 0.000 0.333 121 V C 1.699 177.963 176.094 0.282 0.000 1.424 121 V CA -0.357 62.130 62.300 0.311 0.000 1.125 121 V CB -0.115 31.879 31.823 0.285 0.000 1.075 121 V HN 0.347 nan 8.190 nan 0.000 0.482 122 R N 1.631 122.211 120.500 0.133 0.000 2.193 122 R HA -0.160 4.180 4.340 0.000 0.000 0.229 122 R C 2.256 178.591 176.300 0.058 0.000 1.110 122 R CA 1.944 58.100 56.100 0.094 0.000 0.988 122 R CB -0.245 30.086 30.300 0.051 0.000 0.871 122 R HN 0.876 nan 8.270 nan 0.000 0.458 123 Q N -0.393 119.393 119.800 -0.024 0.000 2.170 123 Q HA -0.188 4.152 4.340 0.000 0.000 0.203 123 Q C 1.068 176.974 176.000 -0.157 0.000 0.976 123 Q CA 1.581 57.297 55.803 -0.145 0.000 0.858 123 Q CB -0.545 28.019 28.738 -0.290 0.000 0.907 123 Q HN 0.405 nan 8.270 nan 0.000 0.433 124 Y N 1.071 121.419 120.300 0.079 0.000 2.497 124 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 124 Y C 1.988 177.927 175.900 0.065 0.000 1.137 124 Y CA 1.010 59.166 58.100 0.094 0.000 1.285 124 Y CB 0.263 38.802 38.460 0.132 0.000 0.991 124 Y HN 0.225 nan 8.280 nan 0.000 0.556 125 V N -3.791 116.224 119.914 0.168 0.000 3.432 125 V HA 0.218 4.338 4.120 0.000 0.000 0.298 125 V C 0.247 176.378 176.094 0.062 0.000 1.464 125 V CA -0.515 61.850 62.300 0.108 0.000 1.046 125 V CB -0.351 31.538 31.823 0.111 0.000 0.887 125 V HN 0.038 nan 8.190 nan 0.000 0.441 126 Q N 1.675 121.501 119.800 0.043 0.000 2.274 126 Q HA 0.434 4.774 4.340 0.000 0.000 0.280 126 Q C 1.363 177.373 176.000 0.017 0.000 1.047 126 Q CA 1.074 56.890 55.803 0.022 0.000 0.907 126 Q CB 0.788 29.528 28.738 0.003 0.000 1.171 126 Q HN 0.900 nan 8.270 nan 0.000 0.381 127 G N 1.920 110.729 108.800 0.016 0.000 2.162 127 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 127 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 127 G C 0.567 175.476 174.900 0.015 0.000 0.976 127 G CA 0.172 45.280 45.100 0.013 0.000 0.655 127 G HN 0.719 nan 8.290 nan 0.000 0.533 128 c N 0.614 119.226 118.600 0.020 0.000 2.696 128 c HA 0.545 5.115 4.570 0.000 0.000 0.264 128 c C 2.244 176.345 174.090 0.019 0.000 1.288 128 c CA 0.444 56.784 56.329 0.019 0.000 1.717 128 c CB -0.845 41.678 42.510 0.023 0.000 1.893 128 c HN 2.046 nan 8.230 nan 0.000 0.577 129 G N 1.825 110.637 108.800 0.019 0.000 2.323 129 G HA2 -0.152 3.809 3.960 0.000 0.000 0.292 129 G HA3 -0.152 3.809 3.960 0.000 0.000 0.292 129 G C 0.001 174.914 174.900 0.021 0.000 1.040 129 G CA 0.653 45.764 45.100 0.018 0.000 0.942 129 G HN 0.878 nan 8.290 nan 0.000 0.506 130 V N 0.000 119.930 119.914 0.027 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.845 31.823 0.036 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556