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 1b5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLA 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 0.000 176.580 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 1 K CB 0.000 32.376 32.500 -0.207 0.000 1.064 2 V N 4.857 124.745 119.914 -0.042 0.000 2.357 2 V HA 0.451 4.573 4.120 0.003 0.000 0.284 2 V C -0.401 175.726 176.094 0.055 0.000 1.018 2 V CA -0.611 61.729 62.300 0.066 0.000 0.841 2 V CB 0.562 32.420 31.823 0.057 0.000 0.991 2 V HN 0.579 nan 8.190 nan 0.000 0.437 3 F N 2.503 122.469 119.950 0.027 0.000 2.410 3 F HA 0.327 4.855 4.527 0.002 0.000 0.334 3 F C 0.979 176.781 175.800 0.003 0.000 1.134 3 F CA -0.067 57.914 58.000 -0.033 0.000 1.227 3 F CB 0.701 39.613 39.000 -0.147 0.000 1.194 3 F HN 0.456 nan 8.300 nan 0.000 0.571 4 E N 1.067 121.365 120.200 0.163 0.000 2.277 4 E HA 0.238 4.590 4.350 0.003 0.000 0.274 4 E C 0.987 177.596 176.600 0.016 0.000 1.022 4 E CA -0.465 56.000 56.400 0.107 0.000 0.853 4 E CB 1.142 30.877 29.700 0.059 0.000 1.086 4 E HN 0.477 nan 8.360 nan 0.000 0.397 5 R N 1.867 122.382 120.500 0.025 0.000 2.196 5 R HA -0.285 4.057 4.340 0.003 0.000 0.234 5 R C 1.583 177.821 176.300 -0.104 0.000 1.113 5 R CA 2.579 58.627 56.100 -0.086 0.000 0.899 5 R CB -0.707 29.663 30.300 0.116 0.000 0.863 5 R HN 0.727 nan 8.270 nan 0.000 0.430 6 c N 0.526 119.117 118.600 -0.014 0.000 2.411 6 c HA -0.069 4.503 4.570 0.003 0.000 0.279 6 c C 2.580 176.667 174.090 -0.006 0.000 1.288 6 c CA 0.975 57.301 56.329 -0.006 0.000 1.764 6 c CB -1.042 41.477 42.510 0.014 0.000 1.974 6 c HN 0.688 nan 8.230 nan 0.000 0.498 7 E N 0.669 120.881 120.200 0.021 0.000 2.051 7 E HA -0.251 4.101 4.350 0.003 0.000 0.192 7 E C 2.058 178.715 176.600 0.094 0.000 0.991 7 E CA 1.276 57.727 56.400 0.084 0.000 0.799 7 E CB -0.221 29.561 29.700 0.137 0.000 0.748 7 E HN 0.520 nan 8.360 nan 0.000 0.449 8 L N 0.909 122.121 121.223 -0.018 0.000 2.056 8 L HA -0.035 4.307 4.340 0.003 0.000 0.207 8 L C 2.320 179.036 176.870 -0.256 0.000 1.078 8 L CA 2.117 56.742 54.840 -0.357 0.000 0.749 8 L CB -0.774 40.855 42.059 -0.716 0.000 0.901 8 L HN 0.202 nan 8.230 nan 0.000 0.433 9 A N -0.118 122.606 122.820 -0.161 0.000 1.892 9 A HA -0.266 4.056 4.320 0.003 0.000 0.218 9 A C 2.446 180.000 177.584 -0.050 0.000 1.188 9 A CA 2.166 54.157 52.037 -0.076 0.000 0.631 9 A CB -0.618 18.370 19.000 -0.019 0.000 0.822 9 A HN 0.530 nan 8.150 nan 0.000 0.447 10 R N -1.304 119.177 120.500 -0.031 0.000 2.115 10 R HA -0.056 4.286 4.340 0.003 0.000 0.230 10 R C 2.258 178.544 176.300 -0.023 0.000 1.111 10 R CA 1.576 57.669 56.100 -0.013 0.000 0.976 10 R CB -0.629 29.674 30.300 0.005 0.000 0.870 10 R HN 0.547 nan 8.270 nan 0.000 0.445 11 T N 1.703 116.237 114.554 -0.034 0.000 2.708 11 T HA -0.080 4.272 4.350 0.003 0.000 0.266 11 T C 1.882 176.526 174.700 -0.093 0.000 1.037 11 T CA 1.022 63.101 62.100 -0.036 0.000 1.146 11 T CB -0.107 68.755 68.868 -0.009 0.000 0.865 11 T HN 0.125 nan 8.240 nan 0.000 0.435 12 L N 0.563 121.700 121.223 -0.144 0.000 2.093 12 L HA -0.068 4.274 4.340 0.003 0.000 0.208 12 L C 2.697 179.496 176.870 -0.119 0.000 1.085 12 L CA 1.298 56.041 54.840 -0.163 0.000 0.755 12 L CB -0.434 41.526 42.059 -0.165 0.000 0.904 12 L HN 0.215 nan 8.230 nan 0.000 0.435 13 K N 0.500 120.862 120.400 -0.064 0.000 2.026 13 K HA -0.170 4.152 4.320 0.003 0.000 0.208 13 K C 2.231 178.813 176.600 -0.031 0.000 1.048 13 K CA 1.286 57.555 56.287 -0.029 0.000 0.929 13 K CB 0.024 32.522 32.500 -0.002 0.000 0.713 13 K HN 0.181 nan 8.250 nan 0.000 0.439 14 R N 0.261 120.742 120.500 -0.031 0.000 2.241 14 R HA -0.057 4.285 4.340 0.003 0.000 0.224 14 R C 1.699 177.977 176.300 -0.037 0.000 1.101 14 R CA 0.768 56.854 56.100 -0.023 0.000 0.995 14 R CB -0.105 30.186 30.300 -0.014 0.000 0.870 14 R HN 0.250 nan 8.270 nan 0.000 0.463 15 L N -0.204 120.978 121.223 -0.067 0.000 2.611 15 L HA 0.207 4.549 4.340 0.003 0.000 0.229 15 L C 0.828 177.633 176.870 -0.108 0.000 1.137 15 L CA 0.075 54.859 54.840 -0.092 0.000 0.901 15 L CB 0.382 42.366 42.059 -0.126 0.000 1.098 15 L HN 0.353 nan 8.230 nan 0.000 0.456 16 G N 0.146 108.906 108.800 -0.067 0.000 2.198 16 G HA2 -0.346 3.616 3.960 0.003 0.000 0.257 16 G HA3 -0.346 3.616 3.960 0.003 0.000 0.257 16 G C 0.581 175.466 174.900 -0.026 0.000 1.042 16 G CA 0.539 45.625 45.100 -0.023 0.000 0.791 16 G HN 0.259 nan 8.290 nan 0.000 0.502 17 M N 0.145 119.679 119.600 -0.111 0.000 2.476 17 M HA 0.254 4.736 4.480 0.003 0.000 0.262 17 M C 0.971 177.350 176.300 0.131 0.000 1.111 17 M CA 0.255 55.444 55.300 -0.185 0.000 1.127 17 M CB 0.223 32.490 32.600 -0.555 0.000 1.376 17 M HN 0.155 nan 8.290 nan 0.000 0.465 18 D N 0.485 120.959 120.400 0.123 0.000 2.367 18 D HA 0.334 4.976 4.640 0.003 0.000 0.255 18 D C 1.040 177.449 176.300 0.182 0.000 1.300 18 D CA 1.342 55.447 54.000 0.176 0.000 0.959 18 D CB -0.333 40.530 40.800 0.106 0.000 1.064 18 D HN 0.555 nan 8.370 nan 0.000 0.509 19 G N 3.619 112.557 108.800 0.231 0.000 2.157 19 G HA2 -0.317 3.645 3.960 0.003 0.000 0.239 19 G HA3 -0.317 3.645 3.960 0.003 0.000 0.239 19 G C 0.240 175.234 174.900 0.156 0.000 0.982 19 G CA -0.002 45.188 45.100 0.149 0.000 0.650 19 G HN 0.574 nan 8.290 nan 0.000 0.527 20 Y N 2.726 123.134 120.300 0.179 0.000 2.650 20 Y HA 0.362 4.914 4.550 0.003 0.000 0.331 20 Y C 1.470 177.449 175.900 0.131 0.000 1.165 20 Y CA 0.487 58.676 58.100 0.149 0.000 1.473 20 Y CB 0.337 38.899 38.460 0.171 0.000 1.224 20 Y HN 0.339 nan 8.280 nan 0.000 0.533 21 R N 4.130 124.369 120.500 -0.434 0.000 3.516 21 R HA -0.211 4.131 4.340 0.003 0.000 0.271 21 R C 1.036 177.272 176.300 -0.108 0.000 1.098 21 R CA 0.966 56.909 56.100 -0.262 0.000 0.732 21 R CB -2.240 27.939 30.300 -0.201 0.000 1.152 21 R HN 1.443 nan 8.270 nan 0.000 0.455 22 G N -0.488 108.270 108.800 -0.070 0.000 2.184 22 G HA2 -0.334 3.628 3.960 0.003 0.000 0.264 22 G HA3 -0.334 3.628 3.960 0.003 0.000 0.264 22 G C 0.302 175.172 174.900 -0.050 0.000 0.975 22 G CA 0.404 45.476 45.100 -0.046 0.000 0.642 22 G HN 0.434 nan 8.290 nan 0.000 0.536 23 I N 2.693 123.232 120.570 -0.052 0.000 2.301 23 I HA 0.360 4.532 4.170 0.003 0.000 0.292 23 I C 1.273 177.367 176.117 -0.038 0.000 1.046 23 I CA -0.111 61.078 61.300 -0.186 0.000 1.282 23 I CB 1.214 38.889 38.000 -0.542 0.000 1.409 23 I HN 0.332 nan 8.210 nan 0.000 0.484 24 S N 5.637 121.325 115.700 -0.020 0.000 2.576 24 S HA 0.051 4.523 4.470 0.003 0.000 0.272 24 S C 1.010 175.713 174.600 0.172 0.000 1.352 24 S CA -0.655 57.597 58.200 0.086 0.000 1.021 24 S CB 1.120 64.367 63.200 0.077 0.000 0.887 24 S HN 0.616 nan 8.310 nan 0.000 0.542 25 L N 2.284 123.653 121.223 0.244 0.000 2.042 25 L HA 0.002 4.344 4.340 0.003 0.000 0.210 25 L C 2.624 179.643 176.870 0.248 0.000 1.076 25 L CA 2.419 57.442 54.840 0.305 0.000 0.749 25 L CB -1.669 40.497 42.059 0.179 0.000 0.893 25 L HN 0.958 nan 8.230 nan 0.000 0.432 26 A N -0.566 122.363 122.820 0.182 0.000 1.940 26 A HA -0.253 4.069 4.320 0.003 0.000 0.219 26 A C 2.176 179.846 177.584 0.144 0.000 1.176 26 A CA 1.988 54.137 52.037 0.187 0.000 0.631 26 A CB -0.805 18.310 19.000 0.190 0.000 0.814 26 A HN 0.652 nan 8.150 nan 0.000 0.446 27 N N -1.130 117.635 118.700 0.109 0.000 2.142 27 N HA -0.178 4.564 4.740 0.003 0.000 0.186 27 N C 1.678 177.215 175.510 0.045 0.000 1.023 27 N CA 1.526 54.636 53.050 0.099 0.000 0.852 27 N CB -0.368 38.117 38.487 -0.003 0.000 0.998 27 N HN 0.777 nan 8.380 nan 0.000 0.424 28 W N 1.264 122.572 121.300 0.013 0.000 2.358 28 W HA -0.019 4.643 4.660 0.002 0.000 0.303 28 W C 2.479 179.012 176.519 0.023 0.000 1.208 28 W CA 0.183 57.505 57.345 -0.038 0.000 1.274 28 W CB -0.176 29.248 29.460 -0.060 0.000 1.138 28 W HN 0.013 nan 8.180 nan 0.000 0.515 29 M N -0.756 118.981 119.600 0.228 0.000 2.117 29 M HA -0.215 4.267 4.480 0.003 0.000 0.262 29 M C 2.206 178.458 176.300 -0.080 0.000 1.065 29 M CA 1.332 56.694 55.300 0.102 0.000 1.114 29 M CB -1.948 30.723 32.600 0.117 0.000 1.361 29 M HN 0.224 nan 8.290 nan 0.000 0.408 30 c N 0.488 118.879 118.600 -0.348 0.000 2.440 30 c HA -0.133 4.439 4.570 0.003 0.000 0.278 30 c C 2.808 176.888 174.090 -0.016 0.000 1.295 30 c CA 0.716 56.692 56.329 -0.587 0.000 1.738 30 c CB -1.241 41.000 42.510 -0.448 0.000 1.987 30 c HN 0.530 nan 8.230 nan 0.000 0.492 31 L N 2.226 123.511 121.223 0.102 0.000 1.994 31 L HA 0.056 4.398 4.340 0.003 0.000 0.208 31 L C 2.688 179.625 176.870 0.111 0.000 1.071 31 L CA 2.768 57.683 54.840 0.126 0.000 0.745 31 L CB -1.060 40.984 42.059 -0.024 0.000 0.892 31 L HN 0.329 nan 8.230 nan 0.000 0.431 32 A N -0.592 122.328 122.820 0.167 0.000 1.908 32 A HA -0.245 4.077 4.320 0.003 0.000 0.218 32 A C 2.407 179.989 177.584 -0.003 0.000 1.181 32 A CA 1.958 54.042 52.037 0.077 0.000 0.627 32 A CB -0.716 18.310 19.000 0.042 0.000 0.818 32 A HN 0.437 nan 8.150 nan 0.000 0.445 33 K N -0.770 119.588 120.400 -0.070 0.000 2.009 33 K HA -0.193 4.129 4.320 0.003 0.000 0.210 33 K C 1.722 178.005 176.600 -0.529 0.000 1.049 33 K CA 1.818 57.769 56.287 -0.560 0.000 0.929 33 K CB -0.493 31.697 32.500 -0.517 0.000 0.714 33 K HN 0.713 nan 8.250 nan 0.000 0.440 34 W N 1.374 122.608 121.300 -0.110 0.000 2.678 34 W HA -0.009 4.651 4.660 0.001 0.000 0.256 34 W C 2.153 178.658 176.519 -0.023 0.000 1.280 34 W CA 0.063 57.374 57.345 -0.057 0.000 1.345 34 W CB 0.223 29.662 29.460 -0.035 0.000 1.118 34 W HN 0.135 nan 8.180 nan 0.000 0.629 35 E N -0.576 119.699 120.200 0.126 0.000 2.086 35 E HA -0.064 4.288 4.350 0.003 0.000 0.190 35 E C 1.912 178.543 176.600 0.053 0.000 0.975 35 E CA 1.673 58.144 56.400 0.118 0.000 0.813 35 E CB -0.301 29.463 29.700 0.107 0.000 0.768 35 E HN 0.302 nan 8.360 nan 0.000 0.457 36 S N -2.364 113.319 115.700 -0.027 0.000 2.817 36 S HA 0.315 4.787 4.470 0.003 0.000 0.262 36 S C 1.278 175.811 174.600 -0.112 0.000 1.051 36 S CA 0.434 58.609 58.200 -0.043 0.000 1.185 36 S CB 0.983 64.168 63.200 -0.024 0.000 1.152 36 S HN 0.224 nan 8.310 nan 0.000 0.653 37 G N 1.434 110.083 108.800 -0.251 0.000 2.198 37 G HA2 -0.290 3.672 3.960 0.003 0.000 0.260 37 G HA3 -0.290 3.672 3.960 0.003 0.000 0.260 37 G C 0.263 174.984 174.900 -0.298 0.000 1.025 37 G CA 0.110 44.962 45.100 -0.415 0.000 0.769 37 G HN 0.944 nan 8.290 nan 0.000 0.507 38 Y N -3.052 117.192 120.300 -0.093 0.000 4.366 38 Y HA -0.183 4.370 4.550 0.005 0.000 0.236 38 Y C 0.771 176.687 175.900 0.026 0.000 1.142 38 Y CA 0.315 58.378 58.100 -0.063 0.000 2.024 38 Y CB -2.269 36.197 38.460 0.009 0.000 1.621 38 Y HN 0.715 nan 8.280 nan 0.000 0.694 39 N N 0.976 119.738 118.700 0.103 0.000 2.457 39 N HA 0.291 5.033 4.740 0.003 0.000 0.250 39 N C 1.015 176.563 175.510 0.064 0.000 0.982 39 N CA 0.427 53.529 53.050 0.087 0.000 0.941 39 N CB 1.120 39.629 38.487 0.038 0.000 1.120 39 N HN 0.242 nan 8.380 nan 0.000 0.505 40 T N 1.103 115.716 114.554 0.098 0.000 3.007 40 T HA -0.151 4.201 4.350 0.003 0.000 0.270 40 T C 1.144 175.888 174.700 0.073 0.000 1.107 40 T CA 0.952 63.099 62.100 0.078 0.000 1.118 40 T CB -0.132 68.807 68.868 0.118 0.000 0.889 40 T HN 0.669 nan 8.240 nan 0.000 0.506 41 R N 0.956 121.495 120.500 0.065 0.000 2.546 41 R HA 0.694 5.036 4.340 0.003 0.000 0.320 41 R C 0.433 176.772 176.300 0.065 0.000 1.021 41 R CA -0.214 55.928 56.100 0.071 0.000 1.088 41 R CB -0.245 30.088 30.300 0.055 0.000 1.278 41 R HN 0.253 nan 8.270 nan 0.000 0.557 42 A N 1.055 123.909 122.820 0.057 0.000 2.450 42 A HA 0.455 4.777 4.320 0.003 0.000 0.255 42 A C 0.045 177.653 177.584 0.039 0.000 1.096 42 A CA 0.225 52.286 52.037 0.041 0.000 0.778 42 A CB 0.209 19.229 19.000 0.033 0.000 1.031 42 A HN 0.552 nan 8.150 nan 0.000 0.494 43 T N -0.131 114.423 114.554 -0.001 0.000 2.903 43 T HA 0.650 5.002 4.350 0.003 0.000 0.299 43 T C -0.866 173.801 174.700 -0.056 0.000 1.093 43 T CA -0.897 61.150 62.100 -0.089 0.000 1.002 43 T CB 1.601 70.379 68.868 -0.150 0.000 1.127 43 T HN 0.702 nan 8.240 nan 0.000 0.488 44 N N 0.351 119.003 118.700 -0.080 0.000 2.478 44 N HA 0.396 5.138 4.740 0.003 0.000 0.291 44 N C -2.070 173.453 175.510 0.022 0.000 1.090 44 N CA -0.681 52.368 53.050 -0.000 0.000 0.911 44 N CB 1.419 39.922 38.487 0.027 0.000 1.546 44 N HN 0.768 nan 8.380 nan 0.000 0.500 45 Y N 3.064 123.324 120.300 -0.066 0.000 2.308 45 Y HA 0.480 5.031 4.550 0.002 0.000 0.329 45 Y C -0.669 175.222 175.900 -0.015 0.000 1.111 45 Y CA -0.657 57.412 58.100 -0.051 0.000 1.179 45 Y CB 0.832 39.268 38.460 -0.040 0.000 1.201 45 Y HN 0.493 nan 8.280 nan 0.000 0.483 46 N N 5.610 123.912 118.700 -0.664 0.000 2.609 46 N HA 0.268 5.010 4.740 0.003 0.000 0.234 46 N C 0.377 175.408 175.510 -0.799 0.000 1.001 46 N CA 0.222 52.971 53.050 -0.502 0.000 0.926 46 N CB 1.730 40.063 38.487 -0.256 0.000 1.130 46 N HN 0.862 nan 8.380 nan 0.000 0.510 47 A N 2.095 124.556 122.820 -0.598 0.000 1.972 47 A HA -0.064 4.258 4.320 0.003 0.000 0.219 47 A C 2.039 179.515 177.584 -0.180 0.000 1.169 47 A CA 1.875 53.705 52.037 -0.345 0.000 0.635 47 A CB -0.603 18.373 19.000 -0.040 0.000 0.810 47 A HN 0.610 nan 8.150 nan 0.000 0.446 48 G N 0.670 109.378 108.800 -0.154 0.000 2.480 48 G HA2 -0.259 3.703 3.960 0.003 0.000 0.216 48 G HA3 -0.259 3.703 3.960 0.003 0.000 0.216 48 G C 1.099 175.949 174.900 -0.082 0.000 1.200 48 G CA 1.335 46.383 45.100 -0.086 0.000 0.782 48 G HN 0.689 nan 8.290 nan 0.000 0.554 49 D N -0.720 119.614 120.400 -0.111 0.000 2.402 49 D HA 0.045 4.687 4.640 0.003 0.000 0.216 49 D C 0.786 177.028 176.300 -0.096 0.000 1.128 49 D CA -0.468 53.480 54.000 -0.087 0.000 0.833 49 D CB -0.340 40.415 40.800 -0.076 0.000 0.971 49 D HN 0.345 nan 8.370 nan 0.000 0.503 50 R N -0.014 120.402 120.500 -0.140 0.000 3.516 50 R HA -0.164 4.178 4.340 0.003 0.000 0.271 50 R C 0.009 176.309 176.300 0.000 0.000 1.098 50 R CA 0.942 57.005 56.100 -0.061 0.000 0.732 50 R CB -2.740 27.600 30.300 0.066 0.000 1.152 50 R HN 0.526 nan 8.270 nan 0.000 0.455 51 S N -1.383 114.252 115.700 -0.108 0.000 2.766 51 S HA 0.800 5.272 4.470 0.003 0.000 0.307 51 S C 0.083 174.696 174.600 0.021 0.000 1.121 51 S CA -0.575 57.625 58.200 -0.001 0.000 0.980 51 S CB 2.811 65.988 63.200 -0.038 0.000 1.159 51 S HN 0.114 nan 8.310 nan 0.000 0.546 52 T N 0.999 115.622 114.554 0.115 0.000 2.894 52 T HA 0.497 4.849 4.350 0.003 0.000 0.309 52 T C -2.009 172.692 174.700 0.001 0.000 1.208 52 T CA -0.814 61.296 62.100 0.017 0.000 1.016 52 T CB 1.551 70.364 68.868 -0.093 0.000 1.192 52 T HN 0.659 nan 8.240 nan 0.000 0.491 53 D N 1.240 121.583 120.400 -0.094 0.000 2.192 53 D HA 0.459 5.101 4.640 0.003 0.000 0.246 53 D C -1.055 175.195 176.300 -0.082 0.000 1.042 53 D CA -0.164 53.881 54.000 0.075 0.000 0.847 53 D CB 1.594 42.473 40.800 0.131 0.000 1.186 53 D HN 0.415 nan 8.370 nan 0.000 0.461 54 Y N 0.059 120.469 120.300 0.184 0.000 2.462 54 Y HA 0.500 5.053 4.550 0.005 0.000 0.346 54 Y C 1.060 177.047 175.900 0.146 0.000 0.976 54 Y CA -0.403 57.787 58.100 0.150 0.000 1.044 54 Y CB 2.227 40.769 38.460 0.137 0.000 1.230 54 Y HN 0.681 nan 8.280 nan 0.000 0.455 55 G N 1.741 110.692 108.800 0.252 0.000 2.725 55 G HA2 -0.290 3.672 3.960 0.003 0.000 0.220 55 G HA3 -0.290 3.672 3.960 0.003 0.000 0.220 55 G C 0.603 175.536 174.900 0.056 0.000 1.357 55 G CA -0.093 45.096 45.100 0.148 0.000 0.866 55 G HN 0.903 nan 8.290 nan 0.000 0.548 56 I N -0.918 119.600 120.570 -0.088 0.000 2.454 56 I HA 0.003 4.175 4.170 0.003 0.000 0.254 56 I C 1.862 177.753 176.117 -0.376 0.000 1.156 56 I CA 1.757 62.881 61.300 -0.293 0.000 1.433 56 I CB -0.145 37.541 38.000 -0.523 0.000 1.082 56 I HN 0.373 nan 8.210 nan 0.000 0.432 57 F N 0.623 120.609 119.950 0.060 0.000 2.653 57 F HA 0.241 4.771 4.527 0.004 0.000 0.304 57 F C 0.695 176.638 175.800 0.237 0.000 1.092 57 F CA -0.553 57.463 58.000 0.026 0.000 1.279 57 F CB -0.225 38.785 39.000 0.018 0.000 1.044 57 F HN -0.026 nan 8.300 nan 0.000 0.564 58 Q N 1.153 121.162 119.800 0.349 0.000 2.443 58 Q HA -0.214 4.128 4.340 0.003 0.000 0.337 58 Q C -0.220 176.077 176.000 0.494 0.000 1.401 58 Q CA 0.620 56.640 55.803 0.363 0.000 0.943 58 Q CB -1.716 27.204 28.738 0.304 0.000 1.177 58 Q HN 0.473 nan 8.270 nan 0.000 0.394 59 I N 1.149 122.012 120.570 0.488 0.000 2.441 59 I HA 0.072 4.244 4.170 0.003 0.000 0.287 59 I C 1.274 177.674 176.117 0.470 0.000 1.049 59 I CA -0.049 61.520 61.300 0.449 0.000 1.381 59 I CB 0.632 38.850 38.000 0.362 0.000 1.409 59 I HN 0.173 nan 8.210 nan 0.000 0.523 60 N N 3.851 122.851 118.700 0.499 0.000 2.520 60 N HA -0.002 4.740 4.740 0.003 0.000 0.273 60 N C 1.001 176.743 175.510 0.387 0.000 1.155 60 N CA -0.044 53.269 53.050 0.438 0.000 0.967 60 N CB 1.244 39.965 38.487 0.391 0.000 1.092 60 N HN 0.708 nan 8.380 nan 0.000 0.457 61 S N 3.283 119.157 115.700 0.290 0.000 2.515 61 S HA -0.089 4.383 4.470 0.003 0.000 0.231 61 S C 1.706 176.277 174.600 -0.048 0.000 0.987 61 S CA 0.318 58.622 58.200 0.174 0.000 0.936 61 S CB 0.008 63.373 63.200 0.274 0.000 0.766 61 S HN 0.712 nan 8.310 nan 0.000 0.528 62 R N 0.092 120.464 120.500 -0.214 0.000 2.115 62 R HA -0.020 4.322 4.340 0.003 0.000 0.226 62 R C 1.025 176.838 176.300 -0.812 0.000 1.100 62 R CA 1.574 57.313 56.100 -0.603 0.000 0.980 62 R CB -0.136 29.588 30.300 -0.960 0.000 0.875 62 R HN 0.634 nan 8.270 nan 0.000 0.445 63 Y N -3.770 116.308 120.300 -0.370 0.000 2.512 63 Y HA 0.203 4.755 4.550 0.003 0.000 0.268 63 Y C 1.108 176.527 175.900 -0.801 0.000 1.102 63 Y CA -0.641 57.014 58.100 -0.741 0.000 1.261 63 Y CB -0.017 37.683 38.460 -1.267 0.000 1.250 63 Y HN 0.000 nan 8.280 nan 0.000 0.506 64 W N 0.171 121.542 121.300 0.119 0.000 2.808 64 W HA 0.315 4.977 4.660 0.003 0.000 0.266 64 W C 0.520 177.036 176.519 -0.005 0.000 1.247 64 W CA 0.003 57.379 57.345 0.051 0.000 1.440 64 W CB 0.364 29.872 29.460 0.080 0.000 1.040 64 W HN 0.023 nan 8.180 nan 0.000 0.606 65 c N -0.722 117.972 118.600 0.156 0.000 3.171 65 c HA 0.665 5.237 4.570 0.003 0.000 0.308 65 c C -0.727 173.349 174.090 -0.024 0.000 1.334 65 c CA -1.329 55.027 56.329 0.045 0.000 1.473 65 c CB 1.051 43.575 42.510 0.022 0.000 1.866 65 c HN 0.144 nan 8.230 nan 0.000 0.465 66 N N 0.858 119.525 118.700 -0.055 0.000 2.424 66 N HA 0.509 5.251 4.740 0.003 0.000 0.271 66 N C -0.132 175.337 175.510 -0.068 0.000 0.985 66 N CA -0.096 52.923 53.050 -0.053 0.000 0.921 66 N CB 1.091 39.554 38.487 -0.040 0.000 1.149 66 N HN 0.861 nan 8.380 nan 0.000 0.492 67 D N 2.003 122.384 120.400 -0.032 0.000 2.503 67 D HA 0.190 4.832 4.640 0.003 0.000 0.218 67 D C 1.087 177.403 176.300 0.026 0.000 1.183 67 D CA 0.083 54.080 54.000 -0.005 0.000 0.827 67 D CB -0.428 40.421 40.800 0.083 0.000 1.034 67 D HN 0.675 nan 8.370 nan 0.000 0.510 68 G N 2.057 110.863 108.800 0.010 0.000 2.205 68 G HA2 -0.409 3.553 3.960 0.003 0.000 0.269 68 G HA3 -0.409 3.553 3.960 0.003 0.000 0.269 68 G C 0.776 175.689 174.900 0.021 0.000 0.977 68 G CA 1.106 46.212 45.100 0.010 0.000 0.652 68 G HN 0.650 nan 8.290 nan 0.000 0.539 69 K N -1.060 119.365 120.400 0.042 0.000 2.533 69 K HA 0.352 4.674 4.320 0.003 0.000 0.202 69 K C -0.118 176.521 176.600 0.065 0.000 1.096 69 K CA 0.034 56.352 56.287 0.051 0.000 1.056 69 K CB 0.559 33.094 32.500 0.059 0.000 0.890 69 K HN 0.124 nan 8.250 nan 0.000 0.552 70 T N 3.916 118.496 114.554 0.044 0.000 2.801 70 T HA 0.299 4.651 4.350 0.003 0.000 0.306 70 T C -2.686 172.002 174.700 -0.021 0.000 1.020 70 T CA -1.589 60.524 62.100 0.022 0.000 0.948 70 T CB 1.298 70.168 68.868 0.003 0.000 0.962 70 T HN 0.018 nan 8.240 nan 0.000 0.465 71 P HA 0.185 nan 4.420 nan 0.000 0.260 71 P C 1.042 178.306 177.300 -0.061 0.000 1.185 71 P CA 0.718 63.800 63.100 -0.031 0.000 0.763 71 P CB 0.132 31.820 31.700 -0.020 0.000 0.776 72 G N 2.258 111.023 108.800 -0.057 0.000 2.225 72 G HA2 -0.132 3.830 3.960 0.003 0.000 0.267 72 G HA3 -0.132 3.830 3.960 0.003 0.000 0.267 72 G C 0.465 175.297 174.900 -0.113 0.000 1.024 72 G CA 0.012 45.069 45.100 -0.072 0.000 0.784 72 G HN 0.842 nan 8.290 nan 0.000 0.507 73 A N -1.267 121.479 122.820 -0.124 0.000 2.287 73 A HA 0.921 5.243 4.320 0.003 0.000 0.273 73 A C 0.855 178.345 177.584 -0.156 0.000 1.091 73 A CA 0.244 52.170 52.037 -0.184 0.000 0.817 73 A CB 1.153 20.052 19.000 -0.168 0.000 1.069 73 A HN 1.815 nan 8.150 nan 0.000 0.492 74 V N -1.472 118.322 119.914 -0.200 0.000 3.204 74 V HA 0.781 4.903 4.120 0.003 0.000 0.316 74 V C -0.284 175.701 176.094 -0.181 0.000 1.160 74 V CA -0.771 61.429 62.300 -0.167 0.000 1.044 74 V CB 1.930 33.657 31.823 -0.159 0.000 1.136 74 V HN 0.841 nan 8.190 nan 0.000 0.455 75 N N -0.404 118.175 118.700 -0.202 0.000 2.697 75 N HA 0.490 5.232 4.740 0.003 0.000 0.253 75 N C 0.480 175.755 175.510 -0.392 0.000 1.604 75 N CA 0.256 53.174 53.050 -0.221 0.000 0.772 75 N CB 0.952 39.328 38.487 -0.185 0.000 1.267 75 N HN 1.011 nan 8.380 nan 0.000 0.510 76 A N -0.079 122.601 122.820 -0.234 0.000 1.978 76 A HA -0.115 4.207 4.320 0.003 0.000 0.220 76 A C 1.840 179.447 177.584 0.038 0.000 1.170 76 A CA 1.349 53.321 52.037 -0.110 0.000 0.636 76 A CB -0.479 18.524 19.000 0.005 0.000 0.810 76 A HN 0.629 nan 8.150 nan 0.000 0.448 77 c N -2.003 116.673 118.600 0.125 0.000 2.618 77 c HA 0.246 4.818 4.570 0.003 0.000 0.264 77 c C 0.586 174.771 174.090 0.159 0.000 1.334 77 c CA 0.008 56.449 56.329 0.187 0.000 1.731 77 c CB -1.890 40.740 42.510 0.200 0.000 1.852 77 c HN 0.795 nan 8.230 nan 0.000 0.566 78 H N -0.568 118.556 119.070 0.090 0.000 2.604 78 H HA -0.145 4.413 4.556 0.004 0.000 0.321 78 H C -0.498 174.854 175.328 0.041 0.000 1.132 78 H CA 0.587 56.666 56.048 0.052 0.000 1.129 78 H CB -1.643 28.145 29.762 0.042 0.000 1.526 78 H HN 0.469 nan 8.280 nan 0.000 0.415 79 L N -0.613 120.650 121.223 0.068 0.000 2.409 79 L HA 0.740 5.082 4.340 0.003 0.000 0.262 79 L C 0.305 177.174 176.870 -0.000 0.000 0.992 79 L CA -0.975 53.892 54.840 0.046 0.000 0.817 79 L CB 1.997 44.086 42.059 0.051 0.000 1.350 79 L HN 0.328 nan 8.230 nan 0.000 0.411 80 A N 0.254 123.064 122.820 -0.017 0.000 2.371 80 A HA 0.217 4.539 4.320 0.003 0.000 0.257 80 A C 0.958 178.473 177.584 -0.116 0.000 1.089 80 A CA -0.364 51.639 52.037 -0.058 0.000 0.794 80 A CB 0.520 19.495 19.000 -0.042 0.000 1.029 80 A HN 0.976 nan 8.150 nan 0.000 0.488 81 c N 0.943 119.398 118.600 -0.240 0.000 2.422 81 c HA -0.060 4.512 4.570 0.003 0.000 0.286 81 c C 3.008 176.877 174.090 -0.368 0.000 1.412 81 c CA 1.329 57.363 56.329 -0.492 0.000 1.786 81 c CB -1.522 40.277 42.510 -1.185 0.000 1.835 81 c HN 0.990 nan 8.230 nan 0.000 0.533 82 S N 1.243 116.827 115.700 -0.192 0.000 2.382 82 S HA -0.134 4.338 4.470 0.003 0.000 0.228 82 S C 2.031 176.615 174.600 -0.026 0.000 1.027 82 S CA 1.481 59.639 58.200 -0.069 0.000 0.991 82 S CB -0.257 62.925 63.200 -0.031 0.000 0.823 82 S HN 0.643 nan 8.310 nan 0.000 0.469 83 A N 0.905 123.708 122.820 -0.030 0.000 2.125 83 A HA 0.130 4.452 4.320 0.003 0.000 0.219 83 A C 1.867 179.467 177.584 0.026 0.000 1.156 83 A CA 0.999 53.038 52.037 0.004 0.000 0.671 83 A CB -0.523 18.482 19.000 0.009 0.000 0.794 83 A HN 0.615 nan 8.150 nan 0.000 0.459 84 L N -0.981 120.255 121.223 0.022 0.000 2.611 84 L HA 0.198 4.540 4.340 0.003 0.000 0.229 84 L C 0.851 177.791 176.870 0.117 0.000 1.137 84 L CA 0.082 54.972 54.840 0.083 0.000 0.901 84 L CB -0.022 42.107 42.059 0.117 0.000 1.098 84 L HN 0.328 nan 8.230 nan 0.000 0.456 85 L N -0.854 120.425 121.223 0.093 0.000 2.959 85 L HA 0.233 4.575 4.340 0.003 0.000 0.259 85 L C 0.427 177.339 176.870 0.070 0.000 1.185 85 L CA -0.109 54.795 54.840 0.107 0.000 0.998 85 L CB 0.321 42.459 42.059 0.131 0.000 1.337 85 L HN 0.266 nan 8.230 nan 0.000 0.555 86 Q N 0.135 119.970 119.800 0.058 0.000 2.306 86 Q HA 0.044 4.386 4.340 0.003 0.000 0.241 86 Q C 0.136 176.166 176.000 0.051 0.000 0.948 86 Q CA -0.428 55.401 55.803 0.044 0.000 0.886 86 Q CB 1.506 30.266 28.738 0.037 0.000 1.227 86 Q HN 0.021 nan 8.270 nan 0.000 0.457 87 D N 0.346 120.764 120.400 0.030 0.000 2.178 87 D HA -0.109 4.533 4.640 0.003 0.000 0.202 87 D C 0.203 176.538 176.300 0.058 0.000 0.974 87 D CA 0.969 54.978 54.000 0.016 0.000 0.841 87 D CB 0.101 40.877 40.800 -0.040 0.000 0.953 87 D HN 0.360 nan 8.370 nan 0.000 0.478 88 N N 1.209 119.939 118.700 0.050 0.000 2.411 88 N HA 0.020 4.762 4.740 0.003 0.000 0.259 88 N C 0.784 176.341 175.510 0.077 0.000 1.103 88 N CA -0.107 52.984 53.050 0.068 0.000 0.954 88 N CB 0.812 39.320 38.487 0.035 0.000 1.085 88 N HN 0.128 nan 8.380 nan 0.000 0.485 89 I N 1.463 122.093 120.570 0.100 0.000 3.810 89 I HA 0.196 4.368 4.170 0.003 0.000 0.322 89 I C 1.517 177.645 176.117 0.018 0.000 1.288 89 I CA -0.300 61.030 61.300 0.050 0.000 1.143 89 I CB 0.001 37.996 38.000 -0.008 0.000 1.012 89 I HN 0.332 nan 8.210 nan 0.000 0.423 90 A N 1.906 124.734 122.820 0.013 0.000 1.883 90 A HA -0.223 4.099 4.320 0.003 0.000 0.217 90 A C 1.931 179.506 177.584 -0.014 0.000 1.186 90 A CA 2.276 54.306 52.037 -0.013 0.000 0.624 90 A CB -0.573 18.423 19.000 -0.008 0.000 0.822 90 A HN 0.498 nan 8.150 nan 0.000 0.444 91 D N -0.179 120.227 120.400 0.010 0.000 2.117 91 D HA -0.008 4.634 4.640 0.003 0.000 0.198 91 D C 2.249 178.568 176.300 0.031 0.000 0.982 91 D CA 1.441 55.451 54.000 0.017 0.000 0.828 91 D CB -0.454 40.363 40.800 0.028 0.000 0.967 91 D HN 0.426 nan 8.370 nan 0.000 0.464 92 A N 0.628 123.485 122.820 0.061 0.000 1.933 92 A HA -0.124 4.198 4.320 0.003 0.000 0.218 92 A C 2.506 180.160 177.584 0.117 0.000 1.175 92 A CA 1.045 53.162 52.037 0.133 0.000 0.628 92 A CB -0.646 18.451 19.000 0.162 0.000 0.814 92 A HN 0.145 nan 8.150 nan 0.000 0.444 93 V N -0.352 119.579 119.914 0.027 0.000 2.427 93 V HA -0.193 3.929 4.120 0.003 0.000 0.248 93 V C 3.015 178.958 176.094 -0.252 0.000 1.051 93 V CA 1.752 63.961 62.300 -0.153 0.000 1.048 93 V CB -0.979 30.734 31.823 -0.184 0.000 0.666 93 V HN 0.609 nan 8.190 nan 0.000 0.456 94 A N -1.352 121.379 122.820 -0.148 0.000 1.933 94 A HA -0.273 4.049 4.320 0.003 0.000 0.218 94 A C 2.383 179.894 177.584 -0.120 0.000 1.175 94 A CA 2.007 53.959 52.037 -0.141 0.000 0.628 94 A CB -1.065 17.898 19.000 -0.061 0.000 0.814 94 A HN 0.596 nan 8.150 nan 0.000 0.444 95 c N -0.945 117.614 118.600 -0.068 0.000 2.457 95 c HA 0.228 4.800 4.570 0.003 0.000 0.278 95 c C 3.158 177.160 174.090 -0.147 0.000 1.309 95 c CA 0.933 57.235 56.329 -0.045 0.000 1.735 95 c CB -1.226 41.308 42.510 0.039 0.000 1.992 95 c HN 0.664 nan 8.230 nan 0.000 0.493 96 A N 0.343 123.055 122.820 -0.179 0.000 1.933 96 A HA -0.163 4.159 4.320 0.003 0.000 0.218 96 A C 2.186 179.661 177.584 -0.182 0.000 1.175 96 A CA 1.748 53.660 52.037 -0.208 0.000 0.628 96 A CB -0.537 18.053 19.000 -0.683 0.000 0.814 96 A HN 0.743 nan 8.150 nan 0.000 0.444 97 K N -0.834 119.356 120.400 -0.351 0.000 2.026 97 K HA -0.185 4.137 4.320 0.003 0.000 0.208 97 K C 2.335 178.893 176.600 -0.070 0.000 1.048 97 K CA 1.614 57.670 56.287 -0.385 0.000 0.929 97 K CB -0.158 31.875 32.500 -0.777 0.000 0.713 97 K HN 0.354 nan 8.250 nan 0.000 0.439 98 R N 1.322 121.766 120.500 -0.093 0.000 2.091 98 R HA -0.116 4.226 4.340 0.003 0.000 0.238 98 R C 1.871 178.089 176.300 -0.137 0.000 1.136 98 R CA 1.435 57.525 56.100 -0.016 0.000 0.959 98 R CB -0.803 29.524 30.300 0.046 0.000 0.856 98 R HN -0.019 nan 8.270 nan 0.000 0.437 99 V N 0.642 120.282 119.914 -0.456 0.000 2.287 99 V HA -0.242 3.880 4.120 0.003 0.000 0.248 99 V C 2.198 178.084 176.094 -0.347 0.000 1.053 99 V CA 1.938 63.713 62.300 -0.875 0.000 1.027 99 V CB -0.663 30.500 31.823 -1.101 0.000 0.646 99 V HN 0.484 nan 8.190 nan 0.000 0.447 100 V N -1.538 118.325 119.914 -0.085 0.000 3.510 100 V HA 0.046 4.168 4.120 0.003 0.000 0.270 100 V C 2.082 178.208 176.094 0.054 0.000 1.201 100 V CA 1.341 63.651 62.300 0.017 0.000 1.166 100 V CB -1.038 30.865 31.823 0.133 0.000 0.825 100 V HN 0.409 nan 8.190 nan 0.000 0.484 101 R N 0.038 120.582 120.500 0.073 0.000 2.275 101 R HA 0.084 4.426 4.340 0.003 0.000 0.199 101 R C 0.442 176.774 176.300 0.054 0.000 0.989 101 R CA 0.316 56.468 56.100 0.087 0.000 1.016 101 R CB 0.062 30.436 30.300 0.123 0.000 0.918 101 R HN 0.561 nan 8.270 nan 0.000 0.473 102 D N -0.570 119.858 120.400 0.047 0.000 2.383 102 D HA 0.085 4.727 4.640 0.003 0.000 0.248 102 D C -1.476 174.823 176.300 -0.001 0.000 1.170 102 D CA -1.873 52.156 54.000 0.047 0.000 0.977 102 D CB 0.715 41.572 40.800 0.095 0.000 1.120 102 D HN -0.202 nan 8.370 nan 0.000 0.481 103 P HA -0.215 nan 4.420 nan 0.000 0.216 103 P C 0.973 178.248 177.300 -0.041 0.000 1.167 103 P CA 1.809 64.895 63.100 -0.024 0.000 0.914 103 P CB 0.170 31.857 31.700 -0.023 0.000 0.793 104 Q N -1.244 118.525 119.800 -0.053 0.000 2.226 104 Q HA 0.003 4.345 4.340 0.003 0.000 0.204 104 Q C 1.498 177.433 176.000 -0.109 0.000 0.975 104 Q CA 0.900 56.661 55.803 -0.070 0.000 0.866 104 Q CB -0.606 28.087 28.738 -0.075 0.000 0.915 104 Q HN 0.304 nan 8.270 nan 0.000 0.440 105 G N 1.285 110.017 108.800 -0.113 0.000 2.550 105 G HA2 -0.375 3.587 3.960 0.003 0.000 0.277 105 G HA3 -0.375 3.587 3.960 0.003 0.000 0.277 105 G C 0.496 175.264 174.900 -0.221 0.000 1.190 105 G CA 0.133 45.142 45.100 -0.152 0.000 0.971 105 G HN 0.324 nan 8.290 nan 0.000 0.559 106 I N 1.718 122.036 120.570 -0.419 0.000 2.567 106 I HA 0.024 4.196 4.170 0.003 0.000 0.257 106 I C 2.575 178.399 176.117 -0.489 0.000 1.184 106 I CA 1.742 62.654 61.300 -0.645 0.000 1.451 106 I CB -0.236 36.949 38.000 -1.360 0.000 1.089 106 I HN 0.476 nan 8.210 nan 0.000 0.441 107 R N 0.133 120.424 120.500 -0.348 0.000 2.339 107 R HA 0.044 4.386 4.340 0.003 0.000 0.199 107 R C 2.187 178.512 176.300 0.042 0.000 1.018 107 R CA 0.661 56.753 56.100 -0.013 0.000 1.036 107 R CB -0.375 29.948 30.300 0.037 0.000 0.899 107 R HN 0.423 nan 8.270 nan 0.000 0.473 108 A N 0.669 123.452 122.820 -0.063 0.000 1.978 108 A HA -0.131 4.191 4.320 0.003 0.000 0.220 108 A C 0.378 177.868 177.584 -0.157 0.000 1.170 108 A CA 0.682 52.592 52.037 -0.212 0.000 0.636 108 A CB -0.147 18.530 19.000 -0.539 0.000 0.810 108 A HN 0.294 nan 8.150 nan 0.000 0.448 109 W N -0.245 121.073 121.300 0.030 0.000 2.335 109 W HA 0.385 5.047 4.660 0.003 0.000 0.307 109 W C 0.705 177.316 176.519 0.153 0.000 1.117 109 W CA -0.813 56.596 57.345 0.107 0.000 1.228 109 W CB 1.295 30.836 29.460 0.135 0.000 1.240 109 W HN -0.042 nan 8.180 nan 0.000 0.468 110 V N 3.718 123.817 119.914 0.308 0.000 2.407 110 V HA -0.323 3.799 4.120 0.003 0.000 0.248 110 V C 2.285 178.499 176.094 0.201 0.000 1.055 110 V CA 2.530 64.957 62.300 0.211 0.000 1.049 110 V CB -1.016 30.889 31.823 0.137 0.000 0.662 110 V HN 0.751 nan 8.190 nan 0.000 0.455 111 A N -0.873 122.095 122.820 0.247 0.000 1.940 111 A HA -0.296 4.026 4.320 0.003 0.000 0.219 111 A C 1.952 179.599 177.584 0.104 0.000 1.176 111 A CA 2.009 54.142 52.037 0.160 0.000 0.631 111 A CB -0.893 18.244 19.000 0.228 0.000 0.814 111 A HN 0.758 nan 8.150 nan 0.000 0.446 112 W N 0.629 121.965 121.300 0.060 0.000 2.358 112 W HA -0.169 4.493 4.660 0.004 0.000 0.303 112 W C 2.265 178.760 176.519 -0.040 0.000 1.208 112 W CA 1.906 59.245 57.345 -0.010 0.000 1.274 112 W CB -0.113 29.353 29.460 0.010 0.000 1.138 112 W HN 0.256 nan 8.180 nan 0.000 0.515 113 R N 0.096 120.670 120.500 0.124 0.000 2.081 113 R HA -0.165 4.177 4.340 0.003 0.000 0.235 113 R C 1.977 178.146 176.300 -0.219 0.000 1.131 113 R CA 1.864 57.931 56.100 -0.055 0.000 0.960 113 R CB -0.644 29.733 30.300 0.127 0.000 0.856 113 R HN 0.174 nan 8.270 nan 0.000 0.436 114 N N 0.054 118.649 118.700 -0.175 0.000 2.135 114 N HA -0.078 4.665 4.740 0.003 0.000 0.186 114 N C 1.356 176.642 175.510 -0.373 0.000 1.027 114 N CA 1.148 54.062 53.050 -0.228 0.000 0.849 114 N CB 0.064 38.446 38.487 -0.175 0.000 1.002 114 N HN 0.174 nan 8.380 nan 0.000 0.425 115 R N -0.762 119.434 120.500 -0.506 0.000 2.335 115 R HA 0.335 4.677 4.340 0.003 0.000 0.210 115 R C 1.123 177.102 176.300 -0.535 0.000 0.892 115 R CA 0.168 55.849 56.100 -0.698 0.000 1.048 115 R CB -0.381 29.032 30.300 -1.480 0.000 1.067 115 R HN 0.260 nan 8.270 nan 0.000 0.524 116 c N 0.094 118.317 118.600 -0.629 0.000 2.937 116 c HA 0.207 4.779 4.570 0.003 0.000 0.426 116 c C 1.179 174.750 174.090 -0.865 0.000 1.321 116 c CA -0.451 55.465 56.329 -0.690 0.000 2.082 116 c CB 0.143 42.117 42.510 -0.894 0.000 2.834 116 c HN 0.395 nan 8.230 nan 0.000 0.593 117 Q N 1.910 120.988 119.800 -1.204 0.000 2.271 117 Q HA 0.069 4.411 4.340 0.003 0.000 0.273 117 Q C 0.085 175.829 176.000 -0.427 0.000 1.051 117 Q CA 0.841 56.060 55.803 -0.973 0.000 0.901 117 Q CB 0.013 28.250 28.738 -0.835 0.000 1.174 117 Q HN 0.620 nan 8.270 nan 0.000 0.385 118 N N 1.180 119.725 118.700 -0.257 0.000 2.955 118 N HA -0.213 4.529 4.740 0.003 0.000 0.230 118 N C -0.838 174.599 175.510 -0.122 0.000 0.891 118 N CA 1.478 54.444 53.050 -0.140 0.000 1.002 118 N CB -0.379 38.036 38.487 -0.120 0.000 1.063 118 N HN 0.579 nan 8.380 nan 0.000 0.601 119 R N 0.267 120.673 120.500 -0.158 0.000 2.606 119 R HA 0.340 4.682 4.340 0.003 0.000 0.249 119 R C -0.653 175.628 176.300 -0.030 0.000 1.127 119 R CA -0.748 55.294 56.100 -0.096 0.000 1.133 119 R CB 0.447 30.674 30.300 -0.121 0.000 1.243 119 R HN -0.012 nan 8.270 nan 0.000 0.558 120 D N 1.810 122.218 120.400 0.014 0.000 2.316 120 D HA 0.082 4.724 4.640 0.003 0.000 0.245 120 D C 0.718 177.108 176.300 0.150 0.000 1.171 120 D CA 0.128 54.160 54.000 0.053 0.000 0.856 120 D CB 1.604 42.418 40.800 0.024 0.000 1.090 120 D HN 0.369 nan 8.370 nan 0.000 0.476 121 V N 1.735 121.764 119.914 0.192 0.000 3.605 121 V HA 0.200 4.322 4.120 0.003 0.000 0.284 121 V C 1.931 178.231 176.094 0.344 0.000 1.386 121 V CA -0.092 62.448 62.300 0.400 0.000 1.053 121 V CB 0.102 32.093 31.823 0.279 0.000 0.857 121 V HN 0.351 nan 8.190 nan 0.000 0.436 122 R N 1.642 122.245 120.500 0.172 0.000 2.120 122 R HA -0.200 4.142 4.340 0.003 0.000 0.234 122 R C 2.392 178.748 176.300 0.093 0.000 1.123 122 R CA 2.177 58.350 56.100 0.123 0.000 0.975 122 R CB -0.219 30.125 30.300 0.072 0.000 0.866 122 R HN 0.884 nan 8.270 nan 0.000 0.446 123 Q N -1.180 118.633 119.800 0.021 0.000 2.234 123 Q HA -0.215 4.127 4.340 0.003 0.000 0.206 123 Q C 1.156 177.091 176.000 -0.108 0.000 0.980 123 Q CA 1.651 57.399 55.803 -0.093 0.000 0.869 123 Q CB -0.498 28.110 28.738 -0.217 0.000 0.912 123 Q HN 0.451 nan 8.270 nan 0.000 0.436 124 Y N 1.123 121.476 120.300 0.089 0.000 2.352 124 Y HA -0.075 4.476 4.550 0.002 0.000 0.292 124 Y C 2.254 178.200 175.900 0.076 0.000 1.136 124 Y CA 1.143 59.306 58.100 0.106 0.000 1.227 124 Y CB 0.287 38.834 38.460 0.145 0.000 0.991 124 Y HN 0.233 nan 8.280 nan 0.000 0.545 125 V N -3.659 116.368 119.914 0.189 0.000 3.578 125 V HA 0.178 4.300 4.120 0.003 0.000 0.290 125 V C 0.409 176.547 176.094 0.073 0.000 1.376 125 V CA -0.303 62.069 62.300 0.120 0.000 1.083 125 V CB -0.172 31.720 31.823 0.115 0.000 0.911 125 V HN -0.045 nan 8.190 nan 0.000 0.433 126 Q N 2.074 121.909 119.800 0.059 0.000 2.263 126 Q HA 0.356 4.698 4.340 0.003 0.000 0.289 126 Q C 1.434 177.451 176.000 0.028 0.000 1.061 126 Q CA 1.434 57.258 55.803 0.035 0.000 0.927 126 Q CB 0.366 29.116 28.738 0.019 0.000 1.154 126 Q HN 1.016 nan 8.270 nan 0.000 0.378 127 G N 1.946 110.761 108.800 0.025 0.000 2.159 127 G HA2 -0.315 3.647 3.960 0.003 0.000 0.256 127 G HA3 -0.315 3.647 3.960 0.003 0.000 0.256 127 G C 0.743 175.656 174.900 0.022 0.000 0.977 127 G CA 0.202 45.314 45.100 0.020 0.000 0.652 127 G HN 0.663 nan 8.290 nan 0.000 0.531 128 c N 0.564 119.180 118.600 0.027 0.000 2.696 128 c HA 0.545 5.117 4.570 0.003 0.000 0.264 128 c C 2.275 176.378 174.090 0.021 0.000 1.288 128 c CA 0.563 56.907 56.329 0.024 0.000 1.717 128 c CB -0.905 41.621 42.510 0.027 0.000 1.893 128 c HN 2.078 nan 8.230 nan 0.000 0.577 129 G N 1.411 110.225 108.800 0.022 0.000 2.198 129 G HA2 -0.151 3.811 3.960 0.003 0.000 0.257 129 G HA3 -0.151 3.811 3.960 0.003 0.000 0.257 129 G C -0.003 174.910 174.900 0.022 0.000 1.042 129 G CA 0.588 45.700 45.100 0.020 0.000 0.791 129 G HN 0.902 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.931 119.914 0.028 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.319 62.300 0.031 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556