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 1gb6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAINAcHLS cSALLQDNIA DAVAcAKRVV 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 0.000 176.588 176.600 -0.020 0.000 0.988 1 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 1 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 2 V N 5.097 124.990 119.914 -0.036 0.000 2.293 2 V HA 0.386 4.509 4.120 0.005 0.000 0.275 2 V C -0.257 175.865 176.094 0.047 0.000 1.021 2 V CA -0.596 61.741 62.300 0.061 0.000 0.815 2 V CB 0.153 32.007 31.823 0.052 0.000 1.025 2 V HN 0.573 nan 8.190 nan 0.000 0.448 3 F N 2.560 122.512 119.950 0.004 0.000 2.496 3 F HA 0.207 4.736 4.527 0.004 0.000 0.344 3 F C 1.248 177.001 175.800 -0.079 0.000 1.155 3 F CA 0.268 58.229 58.000 -0.064 0.000 1.302 3 F CB 0.621 39.537 39.000 -0.141 0.000 1.159 3 F HN 0.455 nan 8.300 nan 0.000 0.595 4 E N 1.746 121.993 120.200 0.078 0.000 2.283 4 E HA 0.209 4.562 4.350 0.005 0.000 0.271 4 E C 0.853 177.365 176.600 -0.147 0.000 1.031 4 E CA -0.737 55.663 56.400 0.002 0.000 0.868 4 E CB 1.422 31.123 29.700 0.001 0.000 1.094 4 E HN 0.553 nan 8.360 nan 0.000 0.401 5 R N 1.286 121.663 120.500 -0.205 0.000 2.171 5 R HA -0.251 4.092 4.340 0.005 0.000 0.232 5 R C 1.855 178.036 176.300 -0.199 0.000 1.116 5 R CA 2.617 58.525 56.100 -0.319 0.000 0.901 5 R CB -0.637 29.629 30.300 -0.056 0.000 0.850 5 R HN 0.692 nan 8.270 nan 0.000 0.431 6 c N 0.613 119.167 118.600 -0.077 0.000 2.422 6 c HA -0.050 4.523 4.570 0.005 0.000 0.279 6 c C 2.576 176.648 174.090 -0.030 0.000 1.305 6 c CA 0.824 57.129 56.329 -0.039 0.000 1.757 6 c CB -1.002 41.501 42.510 -0.012 0.000 1.962 6 c HN 0.669 nan 8.230 nan 0.000 0.499 7 E N 0.584 120.776 120.200 -0.013 0.000 2.058 7 E HA -0.247 4.106 4.350 0.005 0.000 0.194 7 E C 2.044 178.704 176.600 0.099 0.000 0.997 7 E CA 1.227 57.661 56.400 0.057 0.000 0.801 7 E CB -0.178 29.575 29.700 0.088 0.000 0.746 7 E HN 0.538 nan 8.360 nan 0.000 0.450 8 L N 0.711 121.930 121.223 -0.007 0.000 2.109 8 L HA -0.004 4.339 4.340 0.005 0.000 0.207 8 L C 2.227 178.970 176.870 -0.212 0.000 1.086 8 L CA 1.995 56.676 54.840 -0.266 0.000 0.760 8 L CB -0.676 41.031 42.059 -0.587 0.000 0.910 8 L HN 0.143 nan 8.230 nan 0.000 0.437 9 A N -0.026 122.713 122.820 -0.134 0.000 1.883 9 A HA -0.245 4.078 4.320 0.005 0.000 0.217 9 A C 2.430 179.990 177.584 -0.039 0.000 1.186 9 A CA 2.040 54.040 52.037 -0.062 0.000 0.624 9 A CB -0.571 18.419 19.000 -0.017 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.444 10 R N -1.139 119.347 120.500 -0.024 0.000 2.092 10 R HA -0.059 4.284 4.340 0.005 0.000 0.231 10 R C 2.230 178.519 176.300 -0.018 0.000 1.119 10 R CA 1.635 57.729 56.100 -0.009 0.000 0.970 10 R CB -0.673 29.629 30.300 0.004 0.000 0.864 10 R HN 0.526 nan 8.270 nan 0.000 0.440 11 T N 1.597 116.139 114.554 -0.021 0.000 2.746 11 T HA -0.072 4.282 4.350 0.005 0.000 0.267 11 T C 1.857 176.505 174.700 -0.087 0.000 1.039 11 T CA 1.022 63.108 62.100 -0.023 0.000 1.142 11 T CB -0.083 68.800 68.868 0.025 0.000 0.866 11 T HN 0.124 nan 8.240 nan 0.000 0.444 12 L N 0.489 121.634 121.223 -0.131 0.000 2.027 12 L HA -0.020 4.323 4.340 0.005 0.000 0.206 12 L C 2.715 179.522 176.870 -0.106 0.000 1.074 12 L CA 1.257 56.005 54.840 -0.152 0.000 0.745 12 L CB -0.466 41.504 42.059 -0.149 0.000 0.898 12 L HN 0.166 nan 8.230 nan 0.000 0.433 13 K N 0.388 120.756 120.400 -0.054 0.000 2.103 13 K HA -0.181 4.142 4.320 0.005 0.000 0.207 13 K C 2.272 178.857 176.600 -0.026 0.000 1.048 13 K CA 1.333 57.607 56.287 -0.022 0.000 0.930 13 K CB 0.036 32.538 32.500 0.002 0.000 0.716 13 K HN 0.194 nan 8.250 nan 0.000 0.444 14 R N 0.089 120.571 120.500 -0.030 0.000 2.189 14 R HA -0.039 4.304 4.340 0.005 0.000 0.223 14 R C 1.732 178.009 176.300 -0.038 0.000 1.092 14 R CA 0.736 56.822 56.100 -0.024 0.000 0.989 14 R CB -0.030 30.260 30.300 -0.015 0.000 0.876 14 R HN 0.229 nan 8.270 nan 0.000 0.457 15 L N -0.330 120.853 121.223 -0.067 0.000 2.611 15 L HA 0.197 4.540 4.340 0.005 0.000 0.229 15 L C 0.772 177.576 176.870 -0.110 0.000 1.137 15 L CA 0.126 54.911 54.840 -0.092 0.000 0.901 15 L CB 0.534 42.518 42.059 -0.125 0.000 1.098 15 L HN 0.350 nan 8.230 nan 0.000 0.456 16 G N -0.333 108.424 108.800 -0.073 0.000 2.171 16 G HA2 -0.262 3.701 3.960 0.005 0.000 0.238 16 G HA3 -0.262 3.701 3.960 0.005 0.000 0.238 16 G C 0.685 175.561 174.900 -0.041 0.000 1.039 16 G CA 0.155 45.233 45.100 -0.037 0.000 0.759 16 G HN 0.136 nan 8.290 nan 0.000 0.501 17 M N -0.070 119.471 119.600 -0.098 0.000 2.492 17 M HA 0.164 4.648 4.480 0.005 0.000 0.255 17 M C 0.758 177.145 176.300 0.145 0.000 1.139 17 M CA 0.065 55.286 55.300 -0.133 0.000 1.096 17 M CB -0.301 32.004 32.600 -0.493 0.000 1.360 17 M HN 0.208 nan 8.290 nan 0.000 0.480 18 D N 1.566 122.038 120.400 0.121 0.000 2.349 18 D HA 0.252 4.895 4.640 0.005 0.000 0.266 18 D C 1.151 177.555 176.300 0.173 0.000 1.293 18 D CA 1.091 55.187 54.000 0.160 0.000 0.926 18 D CB 0.189 41.048 40.800 0.099 0.000 1.090 18 D HN 0.606 nan 8.370 nan 0.000 0.502 19 G N 3.851 112.776 108.800 0.209 0.000 2.148 19 G HA2 -0.343 3.620 3.960 0.005 0.000 0.254 19 G HA3 -0.343 3.620 3.960 0.005 0.000 0.254 19 G C 0.319 175.310 174.900 0.152 0.000 0.981 19 G CA 0.162 45.347 45.100 0.143 0.000 0.670 19 G HN 0.606 nan 8.290 nan 0.000 0.528 20 Y N 2.513 122.914 120.300 0.169 0.000 2.745 20 Y HA 0.316 4.869 4.550 0.005 0.000 0.335 20 Y C 1.462 177.433 175.900 0.118 0.000 1.212 20 Y CA 0.367 58.553 58.100 0.142 0.000 1.535 20 Y CB 0.269 38.835 38.460 0.176 0.000 1.220 20 Y HN 0.378 nan 8.280 nan 0.000 0.531 21 R N 4.084 124.301 120.500 -0.472 0.000 3.516 21 R HA -0.209 4.134 4.340 0.005 0.000 0.271 21 R C 1.050 177.259 176.300 -0.150 0.000 1.098 21 R CA 0.957 56.853 56.100 -0.340 0.000 0.732 21 R CB -2.280 27.787 30.300 -0.388 0.000 1.152 21 R HN 1.456 nan 8.270 nan 0.000 0.455 22 G N -0.609 108.138 108.800 -0.089 0.000 2.179 22 G HA2 -0.330 3.633 3.960 0.005 0.000 0.260 22 G HA3 -0.330 3.633 3.960 0.005 0.000 0.260 22 G C 0.283 175.152 174.900 -0.052 0.000 0.977 22 G CA 0.324 45.390 45.100 -0.056 0.000 0.641 22 G HN 0.430 nan 8.290 nan 0.000 0.533 23 I N 2.758 123.298 120.570 -0.050 0.000 2.312 23 I HA 0.392 4.565 4.170 0.005 0.000 0.291 23 I C 1.279 177.400 176.117 0.006 0.000 1.031 23 I CA -0.154 61.059 61.300 -0.144 0.000 1.293 23 I CB 1.277 39.014 38.000 -0.438 0.000 1.403 23 I HN 0.328 nan 8.210 nan 0.000 0.484 24 S N 5.641 121.348 115.700 0.010 0.000 2.580 24 S HA 0.057 4.530 4.470 0.005 0.000 0.266 24 S C 0.906 175.619 174.600 0.189 0.000 1.354 24 S CA -0.579 57.682 58.200 0.102 0.000 1.008 24 S CB 1.057 64.310 63.200 0.089 0.000 0.898 24 S HN 0.621 nan 8.310 nan 0.000 0.555 25 L N 1.643 123.001 121.223 0.226 0.000 2.141 25 L HA 0.141 4.484 4.340 0.005 0.000 0.209 25 L C 2.541 179.553 176.870 0.237 0.000 1.094 25 L CA 2.097 57.101 54.840 0.273 0.000 0.763 25 L CB -1.620 40.541 42.059 0.171 0.000 0.908 25 L HN 0.936 nan 8.230 nan 0.000 0.437 26 A N -0.434 122.500 122.820 0.190 0.000 1.902 26 A HA -0.216 4.108 4.320 0.005 0.000 0.217 26 A C 2.138 179.835 177.584 0.188 0.000 1.181 26 A CA 1.823 53.988 52.037 0.213 0.000 0.623 26 A CB -0.721 18.404 19.000 0.209 0.000 0.818 26 A HN 0.603 nan 8.150 nan 0.000 0.443 27 N N -0.988 117.798 118.700 0.144 0.000 2.084 27 N HA -0.189 4.554 4.740 0.005 0.000 0.190 27 N C 1.658 177.200 175.510 0.053 0.000 1.030 27 N CA 1.546 54.674 53.050 0.129 0.000 0.849 27 N CB -0.428 38.087 38.487 0.046 0.000 1.012 27 N HN 0.771 nan 8.380 nan 0.000 0.423 28 W N 1.154 122.460 121.300 0.010 0.000 2.374 28 W HA -0.019 4.644 4.660 0.004 0.000 0.288 28 W C 2.427 178.955 176.519 0.015 0.000 1.218 28 W CA 0.204 57.516 57.345 -0.054 0.000 1.245 28 W CB -0.079 29.343 29.460 -0.064 0.000 1.126 28 W HN 0.031 nan 8.180 nan 0.000 0.545 29 M N -0.972 118.772 119.600 0.239 0.000 2.099 29 M HA -0.172 4.312 4.480 0.005 0.000 0.262 29 M C 2.259 178.524 176.300 -0.059 0.000 1.067 29 M CA 1.184 56.572 55.300 0.147 0.000 1.124 29 M CB -1.943 30.758 32.600 0.168 0.000 1.353 29 M HN 0.178 nan 8.290 nan 0.000 0.410 30 c N 0.810 119.205 118.600 -0.342 0.000 2.413 30 c HA -0.178 4.396 4.570 0.005 0.000 0.276 30 c C 2.824 176.891 174.090 -0.039 0.000 1.248 30 c CA 1.001 56.949 56.329 -0.636 0.000 1.742 30 c CB -1.276 40.995 42.510 -0.398 0.000 2.017 30 c HN 0.525 nan 8.230 nan 0.000 0.481 31 L N 2.006 123.287 121.223 0.096 0.000 1.994 31 L HA 0.058 4.401 4.340 0.005 0.000 0.208 31 L C 2.684 179.610 176.870 0.093 0.000 1.071 31 L CA 2.698 57.613 54.840 0.126 0.000 0.745 31 L CB -1.035 41.006 42.059 -0.030 0.000 0.892 31 L HN 0.353 nan 8.230 nan 0.000 0.431 32 A N -0.607 122.300 122.820 0.146 0.000 1.902 32 A HA -0.249 4.075 4.320 0.005 0.000 0.217 32 A C 2.316 179.828 177.584 -0.120 0.000 1.181 32 A CA 1.941 54.030 52.037 0.086 0.000 0.623 32 A CB -0.648 18.433 19.000 0.135 0.000 0.818 32 A HN 0.462 nan 8.150 nan 0.000 0.443 33 K N -0.582 119.660 120.400 -0.264 0.000 1.991 33 K HA -0.188 4.136 4.320 0.005 0.000 0.212 33 K C 1.588 177.745 176.600 -0.738 0.000 1.049 33 K CA 2.092 57.876 56.287 -0.839 0.000 0.932 33 K CB -0.730 31.331 32.500 -0.732 0.000 0.717 33 K HN 0.631 nan 8.250 nan 0.000 0.441 34 W N 1.146 122.340 121.300 -0.177 0.000 2.436 34 W HA 0.016 4.677 4.660 0.003 0.000 0.284 34 W C 2.102 178.589 176.519 -0.054 0.000 1.225 34 W CA 0.504 57.791 57.345 -0.096 0.000 1.271 34 W CB 0.150 29.571 29.460 -0.065 0.000 1.114 34 W HN 0.137 nan 8.180 nan 0.000 0.559 35 E N -0.512 119.755 120.200 0.111 0.000 2.158 35 E HA -0.093 4.260 4.350 0.005 0.000 0.191 35 E C 1.809 178.433 176.600 0.041 0.000 0.982 35 E CA 1.666 58.131 56.400 0.108 0.000 0.823 35 E CB -0.145 29.619 29.700 0.107 0.000 0.766 35 E HN 0.352 nan 8.360 nan 0.000 0.468 36 S N -2.729 112.938 115.700 -0.055 0.000 2.760 36 S HA 0.282 4.755 4.470 0.005 0.000 0.263 36 S C 1.181 175.695 174.600 -0.143 0.000 1.007 36 S CA 0.444 58.605 58.200 -0.065 0.000 1.358 36 S CB 0.708 63.888 63.200 -0.034 0.000 1.228 36 S HN 0.208 nan 8.310 nan 0.000 0.684 37 G N 1.462 110.067 108.800 -0.324 0.000 2.198 37 G HA2 -0.314 3.649 3.960 0.005 0.000 0.257 37 G HA3 -0.314 3.649 3.960 0.005 0.000 0.257 37 G C 0.304 175.022 174.900 -0.305 0.000 1.042 37 G CA 0.132 44.952 45.100 -0.467 0.000 0.791 37 G HN 1.142 nan 8.290 nan 0.000 0.502 38 Y N -3.255 116.992 120.300 -0.087 0.000 4.490 38 Y HA -0.262 4.292 4.550 0.007 0.000 0.233 38 Y C 1.100 177.016 175.900 0.026 0.000 1.101 38 Y CA 0.449 58.513 58.100 -0.061 0.000 2.010 38 Y CB -1.738 36.725 38.460 0.005 0.000 1.622 38 Y HN 0.583 nan 8.280 nan 0.000 0.675 39 N N 1.520 120.279 118.700 0.098 0.000 2.419 39 N HA 0.164 4.907 4.740 0.005 0.000 0.264 39 N C 0.927 176.473 175.510 0.060 0.000 1.031 39 N CA 0.490 53.591 53.050 0.085 0.000 0.951 39 N CB 1.328 39.837 38.487 0.037 0.000 1.101 39 N HN 0.246 nan 8.380 nan 0.000 0.488 40 T N 0.976 115.586 114.554 0.092 0.000 3.067 40 T HA 0.085 4.438 4.350 0.005 0.000 0.261 40 T C 1.269 176.009 174.700 0.068 0.000 1.110 40 T CA 0.726 62.867 62.100 0.068 0.000 1.113 40 T CB 0.048 68.982 68.868 0.110 0.000 0.917 40 T HN 0.448 nan 8.240 nan 0.000 0.499 41 R N 1.016 121.553 120.500 0.062 0.000 2.317 41 R HA 0.479 4.822 4.340 0.005 0.000 0.208 41 R C 0.848 177.188 176.300 0.066 0.000 0.914 41 R CA 0.013 56.152 56.100 0.066 0.000 1.060 41 R CB 0.047 30.375 30.300 0.046 0.000 1.015 41 R HN 0.449 nan 8.270 nan 0.000 0.498 42 A N 1.787 124.641 122.820 0.057 0.000 2.511 42 A HA 0.184 4.507 4.320 0.005 0.000 0.242 42 A C 0.301 177.912 177.584 0.045 0.000 1.069 42 A CA 0.456 52.519 52.037 0.044 0.000 0.763 42 A CB 0.165 19.186 19.000 0.035 0.000 1.001 42 A HN 0.264 nan 8.150 nan 0.000 0.498 43 T N -0.060 114.500 114.554 0.010 0.000 3.032 43 T HA 0.553 4.906 4.350 0.005 0.000 0.312 43 T C -1.003 173.674 174.700 -0.039 0.000 1.078 43 T CA -0.811 61.250 62.100 -0.066 0.000 1.028 43 T CB 1.241 70.037 68.868 -0.119 0.000 1.091 43 T HN 0.700 nan 8.240 nan 0.000 0.457 44 N N 1.604 120.275 118.700 -0.048 0.000 2.461 44 N HA 0.410 5.153 4.740 0.005 0.000 0.284 44 N C -1.382 174.150 175.510 0.036 0.000 1.049 44 N CA -0.769 52.291 53.050 0.017 0.000 0.889 44 N CB 1.306 39.815 38.487 0.037 0.000 1.365 44 N HN 0.795 nan 8.380 nan 0.000 0.499 45 Y N 3.056 123.320 120.300 -0.061 0.000 2.304 45 Y HA 0.394 4.946 4.550 0.004 0.000 0.327 45 Y C -0.471 175.421 175.900 -0.014 0.000 1.209 45 Y CA -0.415 57.656 58.100 -0.049 0.000 1.299 45 Y CB 0.798 39.238 38.460 -0.034 0.000 1.249 45 Y HN 0.500 nan 8.280 nan 0.000 0.519 46 N N 5.194 123.513 118.700 -0.635 0.000 2.776 46 N HA 0.216 4.959 4.740 0.005 0.000 0.245 46 N C 0.239 175.244 175.510 -0.842 0.000 1.121 46 N CA 0.190 52.932 53.050 -0.512 0.000 0.852 46 N CB 1.623 39.965 38.487 -0.242 0.000 1.142 46 N HN 0.856 nan 8.380 nan 0.000 0.514 47 A N 1.397 123.751 122.820 -0.776 0.000 2.024 47 A HA -0.089 4.234 4.320 0.005 0.000 0.220 47 A C 2.059 179.499 177.584 -0.239 0.000 1.164 47 A CA 1.987 53.730 52.037 -0.491 0.000 0.643 47 A CB -0.533 18.401 19.000 -0.111 0.000 0.806 47 A HN 0.571 nan 8.150 nan 0.000 0.451 48 G N 0.487 109.169 108.800 -0.196 0.000 2.433 48 G HA2 -0.231 3.732 3.960 0.005 0.000 0.216 48 G HA3 -0.231 3.732 3.960 0.005 0.000 0.216 48 G C 1.085 175.927 174.900 -0.097 0.000 1.186 48 G CA 1.344 46.380 45.100 -0.107 0.000 0.779 48 G HN 0.715 nan 8.290 nan 0.000 0.543 49 D N -1.315 119.010 120.400 -0.126 0.000 2.479 49 D HA 0.068 4.711 4.640 0.005 0.000 0.218 49 D C 0.664 176.909 176.300 -0.091 0.000 1.177 49 D CA -0.508 53.438 54.000 -0.089 0.000 0.830 49 D CB -0.136 40.623 40.800 -0.068 0.000 1.014 49 D HN 0.263 nan 8.370 nan 0.000 0.503 50 R N 0.220 120.632 120.500 -0.147 0.000 3.423 50 R HA -0.141 4.202 4.340 0.005 0.000 0.271 50 R C -0.261 176.066 176.300 0.046 0.000 1.093 50 R CA 0.914 56.996 56.100 -0.030 0.000 0.730 50 R CB -2.578 27.769 30.300 0.078 0.000 1.190 50 R HN 0.517 nan 8.270 nan 0.000 0.437 51 S N -1.579 114.086 115.700 -0.059 0.000 2.726 51 S HA 0.793 5.266 4.470 0.005 0.000 0.308 51 S C -0.045 174.608 174.600 0.088 0.000 1.115 51 S CA -0.628 57.596 58.200 0.042 0.000 0.965 51 S CB 2.966 66.165 63.200 -0.002 0.000 1.145 51 S HN 0.095 nan 8.310 nan 0.000 0.532 52 T N 1.480 116.109 114.554 0.124 0.000 2.912 52 T HA 0.510 4.863 4.350 0.005 0.000 0.299 52 T C -1.861 172.780 174.700 -0.097 0.000 1.052 52 T CA -0.715 61.371 62.100 -0.023 0.000 0.996 52 T CB 1.464 70.213 68.868 -0.198 0.000 1.070 52 T HN 0.621 nan 8.240 nan 0.000 0.465 53 D N 1.763 122.078 120.400 -0.141 0.000 2.232 53 D HA 0.371 5.014 4.640 0.005 0.000 0.242 53 D C -0.910 175.320 176.300 -0.118 0.000 1.093 53 D CA 0.006 54.020 54.000 0.022 0.000 0.845 53 D CB 0.944 41.802 40.800 0.097 0.000 1.124 53 D HN 0.430 nan 8.370 nan 0.000 0.467 54 Y N 0.625 121.041 120.300 0.193 0.000 2.364 54 Y HA 0.513 5.067 4.550 0.007 0.000 0.340 54 Y C 1.205 177.193 175.900 0.147 0.000 0.975 54 Y CA -0.333 57.860 58.100 0.155 0.000 1.089 54 Y CB 2.069 40.615 38.460 0.143 0.000 1.192 54 Y HN 0.632 nan 8.280 nan 0.000 0.454 55 G N 1.941 110.887 108.800 0.244 0.000 2.660 55 G HA2 -0.288 3.675 3.960 0.005 0.000 0.215 55 G HA3 -0.288 3.675 3.960 0.005 0.000 0.215 55 G C 0.532 175.451 174.900 0.032 0.000 1.345 55 G CA -0.158 45.020 45.100 0.129 0.000 0.877 55 G HN 0.859 nan 8.290 nan 0.000 0.549 56 I N -0.451 120.047 120.570 -0.121 0.000 2.423 56 I HA 0.034 4.208 4.170 0.005 0.000 0.254 56 I C 2.045 177.956 176.117 -0.344 0.000 1.151 56 I CA 1.886 63.010 61.300 -0.295 0.000 1.421 56 I CB -0.177 37.512 38.000 -0.518 0.000 1.079 56 I HN 0.423 nan 8.210 nan 0.000 0.431 57 F N -0.126 119.833 119.950 0.016 0.000 2.704 57 F HA 0.192 4.723 4.527 0.006 0.000 0.304 57 F C 0.577 176.461 175.800 0.140 0.000 1.094 57 F CA -0.533 57.448 58.000 -0.033 0.000 1.275 57 F CB 0.333 39.310 39.000 -0.039 0.000 1.073 57 F HN -0.061 nan 8.300 nan 0.000 0.586 58 Q N 1.498 121.484 119.800 0.311 0.000 2.454 58 Q HA -0.190 4.153 4.340 0.005 0.000 0.341 58 Q C -0.432 175.842 176.000 0.456 0.000 1.437 58 Q CA 0.647 56.642 55.803 0.320 0.000 0.935 58 Q CB -1.903 26.992 28.738 0.262 0.000 1.164 58 Q HN 0.512 nan 8.270 nan 0.000 0.373 59 I N 1.222 122.078 120.570 0.478 0.000 2.396 59 I HA 0.071 4.244 4.170 0.005 0.000 0.289 59 I C 1.342 177.750 176.117 0.484 0.000 1.056 59 I CA -0.075 61.510 61.300 0.476 0.000 1.365 59 I CB 0.549 38.794 38.000 0.408 0.000 1.407 59 I HN 0.184 nan 8.210 nan 0.000 0.509 60 N N 4.087 123.085 118.700 0.496 0.000 2.492 60 N HA -0.044 4.699 4.740 0.005 0.000 0.262 60 N C 1.131 176.905 175.510 0.441 0.000 1.202 60 N CA 0.043 53.360 53.050 0.444 0.000 0.926 60 N CB 1.087 39.823 38.487 0.415 0.000 1.078 60 N HN 0.721 nan 8.380 nan 0.000 0.454 61 S N 3.463 119.374 115.700 0.352 0.000 2.481 61 S HA -0.116 4.357 4.470 0.005 0.000 0.231 61 S C 1.749 176.378 174.600 0.050 0.000 0.996 61 S CA 0.408 58.767 58.200 0.265 0.000 0.942 61 S CB -0.013 63.400 63.200 0.354 0.000 0.768 61 S HN 0.712 nan 8.310 nan 0.000 0.520 62 R N 0.023 120.475 120.500 -0.079 0.000 2.115 62 R HA -0.040 4.304 4.340 0.005 0.000 0.230 62 R C 1.108 177.024 176.300 -0.640 0.000 1.111 62 R CA 1.591 57.430 56.100 -0.434 0.000 0.976 62 R CB -0.153 29.708 30.300 -0.730 0.000 0.870 62 R HN 0.632 nan 8.270 nan 0.000 0.445 63 Y N -3.566 116.542 120.300 -0.320 0.000 2.585 63 Y HA 0.168 4.721 4.550 0.005 0.000 0.272 63 Y C 1.123 176.525 175.900 -0.831 0.000 1.119 63 Y CA -0.445 57.213 58.100 -0.737 0.000 1.255 63 Y CB 0.016 37.749 38.460 -1.212 0.000 1.284 63 Y HN 0.013 nan 8.280 nan 0.000 0.499 64 W N -0.038 121.354 121.300 0.153 0.000 2.808 64 W HA 0.331 4.994 4.660 0.005 0.000 0.266 64 W C 0.335 176.878 176.519 0.040 0.000 1.247 64 W CA -0.266 57.127 57.345 0.081 0.000 1.440 64 W CB 0.314 29.836 29.460 0.103 0.000 1.040 64 W HN 0.001 nan 8.180 nan 0.000 0.606 65 c N -0.131 118.594 118.600 0.208 0.000 2.888 65 c HA 0.617 5.191 4.570 0.005 0.000 0.308 65 c C -0.604 173.498 174.090 0.020 0.000 1.213 65 c CA -1.343 55.040 56.329 0.090 0.000 1.461 65 c CB 0.988 43.535 42.510 0.061 0.000 1.934 65 c HN 0.143 nan 8.230 nan 0.000 0.474 66 N N 1.473 120.162 118.700 -0.018 0.000 2.426 66 N HA 0.431 5.174 4.740 0.005 0.000 0.275 66 N C 0.156 175.639 175.510 -0.044 0.000 1.019 66 N CA -0.062 52.974 53.050 -0.024 0.000 0.941 66 N CB 1.113 39.587 38.487 -0.021 0.000 1.123 66 N HN 0.890 nan 8.380 nan 0.000 0.486 67 D N 1.829 122.223 120.400 -0.011 0.000 2.500 67 D HA 0.182 4.825 4.640 0.005 0.000 0.217 67 D C 1.073 177.389 176.300 0.027 0.000 1.159 67 D CA 0.257 54.258 54.000 0.001 0.000 0.828 67 D CB -0.428 40.421 40.800 0.082 0.000 1.039 67 D HN 0.670 nan 8.370 nan 0.000 0.512 68 G N 2.034 110.844 108.800 0.016 0.000 2.196 68 G HA2 -0.384 3.579 3.960 0.005 0.000 0.268 68 G HA3 -0.384 3.579 3.960 0.005 0.000 0.268 68 G C 0.644 175.558 174.900 0.023 0.000 0.975 68 G CA 0.869 45.978 45.100 0.014 0.000 0.648 68 G HN 0.638 nan 8.290 nan 0.000 0.538 69 K N -0.650 119.776 120.400 0.043 0.000 2.826 69 K HA 0.461 4.784 4.320 0.005 0.000 0.206 69 K C -0.329 176.310 176.600 0.065 0.000 1.116 69 K CA -0.149 56.167 56.287 0.049 0.000 1.045 69 K CB 0.595 33.127 32.500 0.054 0.000 0.758 69 K HN 0.124 nan 8.250 nan 0.000 0.465 70 T N 2.806 117.385 114.554 0.042 0.000 2.815 70 T HA 0.327 4.680 4.350 0.005 0.000 0.289 70 T C -2.746 171.944 174.700 -0.018 0.000 1.000 70 T CA -1.670 60.445 62.100 0.025 0.000 0.958 70 T CB 1.630 70.508 68.868 0.016 0.000 0.944 70 T HN 0.001 nan 8.240 nan 0.000 0.442 71 P HA 0.178 nan 4.420 nan 0.000 0.261 71 P C 1.063 178.322 177.300 -0.067 0.000 1.183 71 P CA 0.661 63.740 63.100 -0.035 0.000 0.761 71 P CB 0.192 31.876 31.700 -0.027 0.000 0.785 72 G N 2.522 111.286 108.800 -0.061 0.000 2.379 72 G HA2 -0.162 3.801 3.960 0.005 0.000 0.297 72 G HA3 -0.162 3.801 3.960 0.005 0.000 0.297 72 G C 0.554 175.380 174.900 -0.122 0.000 1.004 72 G CA 0.152 45.205 45.100 -0.078 0.000 0.921 72 G HN 0.834 nan 8.290 nan 0.000 0.511 73 A N -1.219 121.527 122.820 -0.124 0.000 2.313 73 A HA 0.796 5.119 4.320 0.005 0.000 0.261 73 A C 0.303 177.793 177.584 -0.158 0.000 1.090 73 A CA 0.249 52.181 52.037 -0.175 0.000 0.807 73 A CB 0.851 19.776 19.000 -0.125 0.000 1.055 73 A HN 1.184 nan 8.150 nan 0.000 0.492 74 I N -0.469 119.981 120.570 -0.200 0.000 3.108 74 I HA 0.478 4.651 4.170 0.005 0.000 0.312 74 I C -0.560 175.453 176.117 -0.172 0.000 1.095 74 I CA -0.643 60.553 61.300 -0.173 0.000 1.000 74 I CB 2.230 40.121 38.000 -0.181 0.000 1.229 74 I HN 0.596 nan 8.210 nan 0.000 0.454 75 N N 3.031 121.618 118.700 -0.188 0.000 2.791 75 N HA 0.445 5.188 4.740 0.005 0.000 0.265 75 N C 0.146 175.456 175.510 -0.334 0.000 1.580 75 N CA 0.247 53.188 53.050 -0.182 0.000 0.809 75 N CB 0.957 39.362 38.487 -0.136 0.000 1.178 75 N HN 0.661 nan 8.380 nan 0.000 0.499 76 A N 0.193 122.876 122.820 -0.228 0.000 1.933 76 A HA -0.099 4.225 4.320 0.005 0.000 0.218 76 A C 1.806 179.407 177.584 0.028 0.000 1.175 76 A CA 1.188 53.135 52.037 -0.151 0.000 0.628 76 A CB -0.456 18.475 19.000 -0.115 0.000 0.814 76 A HN 0.636 nan 8.150 nan 0.000 0.444 77 c N -1.492 117.216 118.600 0.181 0.000 2.576 77 c HA 0.236 4.809 4.570 0.005 0.000 0.267 77 c C 0.617 174.832 174.090 0.207 0.000 1.364 77 c CA -0.031 56.434 56.329 0.228 0.000 1.723 77 c CB -2.266 40.388 42.510 0.240 0.000 1.778 77 c HN 0.774 nan 8.230 nan 0.000 0.572 78 H N -0.580 118.550 119.070 0.100 0.000 2.604 78 H HA -0.151 4.408 4.556 0.006 0.000 0.321 78 H C -0.354 175.003 175.328 0.048 0.000 1.132 78 H CA 0.571 56.655 56.048 0.059 0.000 1.129 78 H CB -1.482 28.309 29.762 0.048 0.000 1.526 78 H HN 0.489 nan 8.280 nan 0.000 0.415 79 L N -0.292 120.995 121.223 0.108 0.000 2.409 79 L HA 0.410 4.753 4.340 0.005 0.000 0.262 79 L C 0.328 177.211 176.870 0.022 0.000 0.992 79 L CA -0.946 53.936 54.840 0.070 0.000 0.817 79 L CB 2.188 44.291 42.059 0.074 0.000 1.350 79 L HN 0.233 nan 8.230 nan 0.000 0.411 80 S N -0.088 115.611 115.700 -0.003 0.000 2.564 80 S HA 0.049 4.522 4.470 0.005 0.000 0.278 80 S C 1.119 175.654 174.600 -0.108 0.000 1.333 80 S CA -0.626 57.545 58.200 -0.048 0.000 1.048 80 S CB 0.938 64.114 63.200 -0.039 0.000 0.900 80 S HN 0.728 nan 8.310 nan 0.000 0.505 81 c N 3.550 122.010 118.600 -0.233 0.000 2.419 81 c HA -0.026 4.547 4.570 0.005 0.000 0.283 81 c C 3.036 176.874 174.090 -0.419 0.000 1.373 81 c CA 1.034 57.060 56.329 -0.505 0.000 1.781 81 c CB -1.885 39.925 42.510 -1.167 0.000 1.886 81 c HN 1.011 nan 8.230 nan 0.000 0.520 82 S N 1.077 116.635 115.700 -0.235 0.000 2.400 82 S HA -0.156 4.317 4.470 0.005 0.000 0.232 82 S C 1.997 176.570 174.600 -0.045 0.000 1.025 82 S CA 1.527 59.665 58.200 -0.103 0.000 0.993 82 S CB -0.245 62.922 63.200 -0.054 0.000 0.808 82 S HN 0.650 nan 8.310 nan 0.000 0.478 83 A N 0.974 123.769 122.820 -0.041 0.000 2.070 83 A HA 0.137 4.460 4.320 0.005 0.000 0.220 83 A C 1.894 179.491 177.584 0.022 0.000 1.159 83 A CA 1.026 53.062 52.037 -0.001 0.000 0.656 83 A CB -0.534 18.472 19.000 0.009 0.000 0.800 83 A HN 0.620 nan 8.150 nan 0.000 0.453 84 L N -1.080 120.157 121.223 0.022 0.000 2.591 84 L HA 0.170 4.513 4.340 0.005 0.000 0.228 84 L C 0.919 177.852 176.870 0.105 0.000 1.133 84 L CA 0.140 55.030 54.840 0.084 0.000 0.880 84 L CB -0.125 42.023 42.059 0.149 0.000 1.033 84 L HN 0.314 nan 8.230 nan 0.000 0.450 85 L N -0.918 120.354 121.223 0.081 0.000 2.959 85 L HA 0.226 4.570 4.340 0.005 0.000 0.259 85 L C 0.527 177.433 176.870 0.060 0.000 1.185 85 L CA -0.141 54.755 54.840 0.094 0.000 0.998 85 L CB 0.295 42.426 42.059 0.119 0.000 1.337 85 L HN 0.256 nan 8.230 nan 0.000 0.555 86 Q N 0.075 119.903 119.800 0.047 0.000 2.368 86 Q HA 0.043 4.387 4.340 0.005 0.000 0.237 86 Q C 0.150 176.175 176.000 0.042 0.000 0.987 86 Q CA -0.436 55.388 55.803 0.034 0.000 0.896 86 Q CB 1.313 30.068 28.738 0.028 0.000 1.241 86 Q HN 0.026 nan 8.270 nan 0.000 0.485 87 D N 0.161 120.574 120.400 0.021 0.000 2.183 87 D HA -0.099 4.544 4.640 0.005 0.000 0.203 87 D C 0.155 176.490 176.300 0.058 0.000 0.969 87 D CA 0.894 54.899 54.000 0.007 0.000 0.842 87 D CB 0.060 40.827 40.800 -0.055 0.000 0.957 87 D HN 0.369 nan 8.370 nan 0.000 0.484 88 N N 1.286 120.013 118.700 0.046 0.000 2.411 88 N HA 0.024 4.767 4.740 0.005 0.000 0.259 88 N C 0.916 176.465 175.510 0.064 0.000 1.103 88 N CA -0.077 53.009 53.050 0.060 0.000 0.954 88 N CB 0.846 39.350 38.487 0.027 0.000 1.085 88 N HN 0.124 nan 8.380 nan 0.000 0.485 89 I N 1.609 122.226 120.570 0.078 0.000 3.812 89 I HA 0.190 4.364 4.170 0.005 0.000 0.320 89 I C 1.547 177.657 176.117 -0.012 0.000 1.276 89 I CA -0.221 61.086 61.300 0.011 0.000 1.164 89 I CB 0.092 38.042 38.000 -0.083 0.000 1.009 89 I HN 0.333 nan 8.210 nan 0.000 0.431 90 A N 1.864 124.681 122.820 -0.005 0.000 1.908 90 A HA -0.224 4.099 4.320 0.005 0.000 0.218 90 A C 1.875 179.448 177.584 -0.019 0.000 1.181 90 A CA 2.292 54.315 52.037 -0.024 0.000 0.627 90 A CB -0.597 18.393 19.000 -0.016 0.000 0.818 90 A HN 0.482 nan 8.150 nan 0.000 0.445 91 D N -0.234 120.168 120.400 0.004 0.000 2.144 91 D HA 0.014 4.657 4.640 0.005 0.000 0.200 91 D C 2.235 178.558 176.300 0.038 0.000 0.978 91 D CA 1.408 55.419 54.000 0.018 0.000 0.833 91 D CB -0.402 40.414 40.800 0.027 0.000 0.961 91 D HN 0.421 nan 8.370 nan 0.000 0.470 92 A N 0.448 123.302 122.820 0.056 0.000 1.898 92 A HA -0.117 4.206 4.320 0.005 0.000 0.216 92 A C 2.489 180.168 177.584 0.158 0.000 1.181 92 A CA 1.012 53.128 52.037 0.131 0.000 0.620 92 A CB -0.694 18.361 19.000 0.093 0.000 0.819 92 A HN 0.141 nan 8.150 nan 0.000 0.442 93 V N -0.221 119.728 119.914 0.058 0.000 2.358 93 V HA -0.228 3.896 4.120 0.005 0.000 0.246 93 V C 3.051 179.024 176.094 -0.201 0.000 1.047 93 V CA 1.865 64.105 62.300 -0.101 0.000 1.035 93 V CB -1.019 30.701 31.823 -0.171 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.386 121.364 122.820 -0.118 0.000 1.933 94 A HA -0.294 4.030 4.320 0.005 0.000 0.218 94 A C 2.397 179.936 177.584 -0.075 0.000 1.175 94 A CA 2.129 54.099 52.037 -0.112 0.000 0.628 94 A CB -1.140 17.833 19.000 -0.045 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.939 117.652 118.600 -0.016 0.000 2.466 95 c HA 0.197 4.770 4.570 0.005 0.000 0.278 95 c C 3.161 177.211 174.090 -0.066 0.000 1.288 95 c CA 1.014 57.354 56.329 0.019 0.000 1.722 95 c CB -1.236 41.333 42.510 0.098 0.000 2.017 95 c HN 0.667 nan 8.230 nan 0.000 0.488 96 A N 0.021 122.787 122.820 -0.090 0.000 1.969 96 A HA -0.130 4.193 4.320 0.005 0.000 0.218 96 A C 2.181 179.737 177.584 -0.046 0.000 1.169 96 A CA 1.581 53.560 52.037 -0.097 0.000 0.635 96 A CB -0.482 18.137 19.000 -0.635 0.000 0.810 96 A HN 0.750 nan 8.150 nan 0.000 0.445 97 K N -0.807 119.458 120.400 -0.225 0.000 2.057 97 K HA -0.134 4.189 4.320 0.005 0.000 0.206 97 K C 2.320 178.944 176.600 0.040 0.000 1.050 97 K CA 1.400 57.548 56.287 -0.231 0.000 0.935 97 K CB -0.127 31.963 32.500 -0.683 0.000 0.715 97 K HN 0.324 nan 8.250 nan 0.000 0.439 98 R N 1.369 121.858 120.500 -0.019 0.000 2.091 98 R HA -0.112 4.231 4.340 0.005 0.000 0.238 98 R C 1.838 178.105 176.300 -0.055 0.000 1.136 98 R CA 1.478 57.607 56.100 0.049 0.000 0.959 98 R CB -0.835 29.530 30.300 0.107 0.000 0.856 98 R HN -0.023 nan 8.270 nan 0.000 0.437 99 V N 0.728 120.423 119.914 -0.366 0.000 2.255 99 V HA -0.247 3.876 4.120 0.005 0.000 0.247 99 V C 2.319 178.222 176.094 -0.318 0.000 1.051 99 V CA 1.928 63.737 62.300 -0.817 0.000 1.018 99 V CB -0.789 30.318 31.823 -1.194 0.000 0.641 99 V HN 0.463 nan 8.190 nan 0.000 0.445 100 V N -1.315 118.568 119.914 -0.052 0.000 3.305 100 V HA -0.059 4.064 4.120 0.005 0.000 0.269 100 V C 2.129 178.259 176.094 0.060 0.000 1.157 100 V CA 1.353 63.677 62.300 0.041 0.000 1.157 100 V CB -1.065 30.868 31.823 0.184 0.000 0.772 100 V HN 0.433 nan 8.190 nan 0.000 0.498 101 R N 0.475 121.036 120.500 0.101 0.000 2.323 101 R HA 0.094 4.437 4.340 0.005 0.000 0.198 101 R C 0.134 176.464 176.300 0.050 0.000 0.988 101 R CA 0.325 56.479 56.100 0.089 0.000 1.041 101 R CB -0.152 30.229 30.300 0.135 0.000 0.926 101 R HN 0.560 nan 8.270 nan 0.000 0.476 102 D N -0.253 120.170 120.400 0.037 0.000 2.348 102 D HA 0.108 4.751 4.640 0.005 0.000 0.249 102 D C -1.450 174.843 176.300 -0.012 0.000 1.110 102 D CA -2.158 51.863 54.000 0.035 0.000 0.967 102 D CB 0.854 41.702 40.800 0.081 0.000 1.139 102 D HN -0.265 nan 8.370 nan 0.000 0.466 103 P HA -0.193 nan 4.420 nan 0.000 0.217 103 P C 0.949 178.220 177.300 -0.048 0.000 1.158 103 P CA 1.679 64.762 63.100 -0.029 0.000 0.887 103 P CB 0.232 31.918 31.700 -0.023 0.000 0.792 104 Q N -1.351 118.412 119.800 -0.061 0.000 2.224 104 Q HA 0.036 4.379 4.340 0.005 0.000 0.203 104 Q C 1.517 177.444 176.000 -0.121 0.000 0.970 104 Q CA 0.827 56.583 55.803 -0.078 0.000 0.865 104 Q CB -0.524 28.162 28.738 -0.087 0.000 0.922 104 Q HN 0.268 nan 8.270 nan 0.000 0.445 105 G N 1.415 110.136 108.800 -0.131 0.000 2.556 105 G HA2 -0.383 3.581 3.960 0.005 0.000 0.283 105 G HA3 -0.383 3.581 3.960 0.005 0.000 0.283 105 G C 0.521 175.272 174.900 -0.248 0.000 1.177 105 G CA 0.176 45.173 45.100 -0.172 0.000 0.978 105 G HN 0.343 nan 8.290 nan 0.000 0.554 106 I N 1.785 122.090 120.570 -0.441 0.000 2.756 106 I HA 0.050 4.223 4.170 0.005 0.000 0.262 106 I C 2.644 178.444 176.117 -0.527 0.000 1.225 106 I CA 1.759 62.651 61.300 -0.680 0.000 1.472 106 I CB -0.218 36.941 38.000 -1.403 0.000 1.094 106 I HN 0.484 nan 8.210 nan 0.000 0.454 107 R N 0.258 120.542 120.500 -0.360 0.000 2.241 107 R HA -0.054 4.289 4.340 0.005 0.000 0.224 107 R C 2.302 178.612 176.300 0.017 0.000 1.101 107 R CA 0.899 56.989 56.100 -0.017 0.000 0.995 107 R CB -0.472 29.848 30.300 0.033 0.000 0.870 107 R HN 0.459 nan 8.270 nan 0.000 0.463 108 A N 0.768 123.510 122.820 -0.130 0.000 1.986 108 A HA -0.159 4.164 4.320 0.005 0.000 0.220 108 A C 0.390 177.825 177.584 -0.248 0.000 1.171 108 A CA 0.834 52.703 52.037 -0.280 0.000 0.640 108 A CB -0.294 18.349 19.000 -0.595 0.000 0.811 108 A HN 0.304 nan 8.150 nan 0.000 0.451 109 W N 0.045 121.342 121.300 -0.005 0.000 2.332 109 W HA 0.379 5.042 4.660 0.005 0.000 0.306 109 W C 0.719 177.322 176.519 0.139 0.000 1.149 109 W CA -0.746 56.644 57.345 0.076 0.000 1.271 109 W CB 1.069 30.583 29.460 0.089 0.000 1.243 109 W HN 0.006 nan 8.180 nan 0.000 0.459 110 V N 3.848 123.930 119.914 0.280 0.000 2.407 110 V HA -0.313 3.810 4.120 0.005 0.000 0.248 110 V C 2.327 178.535 176.094 0.189 0.000 1.055 110 V CA 2.420 64.837 62.300 0.196 0.000 1.049 110 V CB -1.054 30.841 31.823 0.120 0.000 0.662 110 V HN 0.725 nan 8.190 nan 0.000 0.455 111 A N -0.774 122.184 122.820 0.231 0.000 1.978 111 A HA -0.297 4.026 4.320 0.005 0.000 0.220 111 A C 1.940 179.595 177.584 0.118 0.000 1.170 111 A CA 2.038 54.170 52.037 0.157 0.000 0.636 111 A CB -0.875 18.257 19.000 0.221 0.000 0.810 111 A HN 0.770 nan 8.150 nan 0.000 0.448 112 W N 0.759 122.100 121.300 0.069 0.000 2.381 112 W HA -0.158 4.506 4.660 0.006 0.000 0.301 112 W C 2.317 178.813 176.519 -0.038 0.000 1.205 112 W CA 1.859 59.204 57.345 0.000 0.000 1.285 112 W CB -0.151 29.320 29.460 0.018 0.000 1.133 112 W HN 0.271 nan 8.180 nan 0.000 0.521 113 R N 0.069 120.608 120.500 0.064 0.000 2.083 113 R HA -0.188 4.155 4.340 0.005 0.000 0.237 113 R C 1.919 178.063 176.300 -0.260 0.000 1.137 113 R CA 1.780 57.797 56.100 -0.138 0.000 0.951 113 R CB -0.921 29.416 30.300 0.062 0.000 0.851 113 R HN 0.219 nan 8.270 nan 0.000 0.434 114 N N 0.463 119.054 118.700 -0.183 0.000 2.084 114 N HA -0.125 4.618 4.740 0.005 0.000 0.190 114 N C 1.524 176.816 175.510 -0.364 0.000 1.030 114 N CA 1.314 54.228 53.050 -0.228 0.000 0.849 114 N CB -0.064 38.318 38.487 -0.176 0.000 1.012 114 N HN 0.245 nan 8.380 nan 0.000 0.423 115 R N -1.054 119.152 120.500 -0.490 0.000 2.373 115 R HA 0.323 4.666 4.340 0.005 0.000 0.221 115 R C 1.059 177.041 176.300 -0.530 0.000 0.893 115 R CA 0.147 55.835 56.100 -0.687 0.000 1.049 115 R CB 0.203 29.660 30.300 -1.405 0.000 1.119 115 R HN 0.276 nan 8.270 nan 0.000 0.535 116 c N 0.104 118.335 118.600 -0.614 0.000 2.553 116 c HA 0.152 4.726 4.570 0.005 0.000 0.447 116 c C 1.279 174.842 174.090 -0.878 0.000 1.351 116 c CA -0.386 55.540 56.329 -0.671 0.000 2.354 116 c CB -0.004 41.998 42.510 -0.846 0.000 2.905 116 c HN 0.393 nan 8.230 nan 0.000 0.554 117 Q N 2.284 121.278 119.800 -1.343 0.000 2.286 117 Q HA 0.005 4.348 4.340 0.005 0.000 0.290 117 Q C -0.091 175.631 176.000 -0.463 0.000 1.049 117 Q CA 0.882 56.028 55.803 -1.095 0.000 0.923 117 Q CB -0.151 28.018 28.738 -0.948 0.000 1.183 117 Q HN 0.690 nan 8.270 nan 0.000 0.383 118 N N 2.214 120.755 118.700 -0.265 0.000 2.727 118 N HA -0.252 4.491 4.740 0.005 0.000 0.249 118 N C -1.051 174.386 175.510 -0.122 0.000 1.048 118 N CA 0.521 53.491 53.050 -0.134 0.000 0.714 118 N CB -0.512 37.910 38.487 -0.110 0.000 0.959 118 N HN 0.565 nan 8.380 nan 0.000 0.544 119 R N -0.049 120.379 120.500 -0.119 0.000 2.905 119 R HA 0.292 4.635 4.340 0.005 0.000 0.260 119 R C -0.869 175.430 176.300 -0.002 0.000 1.086 119 R CA -0.874 55.184 56.100 -0.070 0.000 0.978 119 R CB 0.825 31.069 30.300 -0.093 0.000 1.215 119 R HN 0.004 nan 8.270 nan 0.000 0.480 120 D N 2.403 122.816 120.400 0.023 0.000 2.453 120 D HA 0.070 4.713 4.640 0.005 0.000 0.223 120 D C 0.862 177.227 176.300 0.107 0.000 1.183 120 D CA 0.019 54.046 54.000 0.046 0.000 0.933 120 D CB 0.970 41.781 40.800 0.017 0.000 1.038 120 D HN 0.385 nan 8.370 nan 0.000 0.513 121 V N 1.879 121.895 119.914 0.170 0.000 3.649 121 V HA 0.133 4.257 4.120 0.005 0.000 0.275 121 V C 2.080 178.342 176.094 0.280 0.000 1.281 121 V CA -0.029 62.484 62.300 0.354 0.000 1.143 121 V CB -0.388 31.649 31.823 0.356 0.000 0.892 121 V HN 0.277 nan 8.190 nan 0.000 0.441 122 R N 1.901 122.476 120.500 0.126 0.000 2.096 122 R HA -0.255 4.088 4.340 0.005 0.000 0.240 122 R C 2.486 178.811 176.300 0.042 0.000 1.139 122 R CA 2.429 58.580 56.100 0.084 0.000 0.952 122 R CB -0.560 29.766 30.300 0.043 0.000 0.854 122 R HN 0.864 nan 8.270 nan 0.000 0.436 123 Q N -0.290 119.474 119.800 -0.060 0.000 2.242 123 Q HA -0.252 4.091 4.340 0.005 0.000 0.211 123 Q C 1.337 177.228 176.000 -0.182 0.000 0.992 123 Q CA 2.054 57.755 55.803 -0.169 0.000 0.889 123 Q CB -0.644 27.907 28.738 -0.311 0.000 0.913 123 Q HN 0.467 nan 8.270 nan 0.000 0.422 124 Y N 0.844 121.198 120.300 0.090 0.000 2.439 124 Y HA -0.015 4.537 4.550 0.004 0.000 0.292 124 Y C 2.107 178.049 175.900 0.070 0.000 1.130 124 Y CA 0.986 59.148 58.100 0.103 0.000 1.254 124 Y CB 0.354 38.901 38.460 0.145 0.000 1.000 124 Y HN 0.211 nan 8.280 nan 0.000 0.554 125 V N -3.355 116.665 119.914 0.177 0.000 3.427 125 V HA 0.220 4.343 4.120 0.005 0.000 0.305 125 V C 0.225 176.358 176.094 0.065 0.000 1.412 125 V CA -0.435 61.934 62.300 0.115 0.000 1.086 125 V CB -0.273 31.623 31.823 0.122 0.000 0.964 125 V HN -0.024 nan 8.190 nan 0.000 0.439 126 Q N 1.678 121.506 119.800 0.045 0.000 2.332 126 Q HA 0.446 4.789 4.340 0.005 0.000 0.263 126 Q C 1.413 177.424 176.000 0.018 0.000 0.979 126 Q CA 1.045 56.862 55.803 0.024 0.000 0.885 126 Q CB 1.004 29.746 28.738 0.007 0.000 1.218 126 Q HN 0.827 nan 8.270 nan 0.000 0.405 127 G N 1.494 110.303 108.800 0.016 0.000 2.212 127 G HA2 -0.335 3.628 3.960 0.005 0.000 0.266 127 G HA3 -0.335 3.628 3.960 0.005 0.000 0.266 127 G C 0.797 175.705 174.900 0.012 0.000 0.978 127 G CA 0.316 45.423 45.100 0.012 0.000 0.632 127 G HN 0.658 nan 8.290 nan 0.000 0.537 128 c N 0.938 119.549 118.600 0.017 0.000 2.562 128 c HA 0.511 5.084 4.570 0.005 0.000 0.266 128 c C 2.336 176.435 174.090 0.014 0.000 1.382 128 c CA 0.642 56.980 56.329 0.015 0.000 1.742 128 c CB -1.077 41.444 42.510 0.018 0.000 1.812 128 c HN 2.085 nan 8.230 nan 0.000 0.559 129 G N 1.143 109.953 108.800 0.017 0.000 2.198 129 G HA2 -0.155 3.809 3.960 0.005 0.000 0.257 129 G HA3 -0.155 3.809 3.960 0.005 0.000 0.257 129 G C 0.017 174.928 174.900 0.019 0.000 1.042 129 G CA 0.622 45.731 45.100 0.016 0.000 0.791 129 G HN 0.950 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 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