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 2bqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRAV 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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 1 K CB 0.000 32.401 32.500 -0.166 0.000 1.064 2 V N 5.295 125.200 119.914 -0.015 0.000 2.333 2 V HA 0.397 4.520 4.120 0.005 0.000 0.274 2 V C -0.277 175.848 176.094 0.052 0.000 1.028 2 V CA -0.542 61.802 62.300 0.073 0.000 0.851 2 V CB 0.312 32.165 31.823 0.050 0.000 1.000 2 V HN 0.552 nan 8.190 nan 0.000 0.456 3 F N 2.942 122.901 119.950 0.017 0.000 2.418 3 F HA 0.275 4.804 4.527 0.004 0.000 0.341 3 F C 1.225 177.001 175.800 -0.040 0.000 1.120 3 F CA 0.020 57.995 58.000 -0.041 0.000 1.232 3 F CB 0.683 39.612 39.000 -0.119 0.000 1.175 3 F HN 0.452 nan 8.300 nan 0.000 0.569 4 E N 2.644 122.913 120.200 0.116 0.000 2.313 4 E HA 0.139 4.492 4.350 0.005 0.000 0.272 4 E C 0.988 177.561 176.600 -0.046 0.000 1.038 4 E CA -0.517 55.915 56.400 0.053 0.000 0.863 4 E CB 1.207 30.921 29.700 0.022 0.000 1.060 4 E HN 0.613 nan 8.360 nan 0.000 0.402 5 R N 1.586 122.033 120.500 -0.089 0.000 2.154 5 R HA -0.249 4.094 4.340 0.005 0.000 0.236 5 R C 1.892 178.096 176.300 -0.160 0.000 1.121 5 R CA 2.591 58.559 56.100 -0.221 0.000 0.915 5 R CB -0.495 29.802 30.300 -0.005 0.000 0.856 5 R HN 0.642 nan 8.270 nan 0.000 0.431 6 c N 0.371 118.939 118.600 -0.054 0.000 2.432 6 c HA -0.029 4.545 4.570 0.005 0.000 0.280 6 c C 2.542 176.622 174.090 -0.017 0.000 1.353 6 c CA 0.676 56.989 56.329 -0.028 0.000 1.766 6 c CB -0.896 41.611 42.510 -0.004 0.000 1.924 6 c HN 0.657 nan 8.230 nan 0.000 0.509 7 E N 0.727 120.933 120.200 0.010 0.000 2.077 7 E HA -0.227 4.126 4.350 0.005 0.000 0.193 7 E C 2.072 178.730 176.600 0.097 0.000 0.989 7 E CA 1.084 57.529 56.400 0.075 0.000 0.800 7 E CB -0.176 29.593 29.700 0.115 0.000 0.746 7 E HN 0.511 nan 8.360 nan 0.000 0.452 8 L N 1.041 122.267 121.223 0.005 0.000 2.046 8 L HA -0.071 4.272 4.340 0.005 0.000 0.208 8 L C 2.328 179.072 176.870 -0.212 0.000 1.077 8 L CA 2.187 56.857 54.840 -0.283 0.000 0.747 8 L CB -0.833 40.878 42.059 -0.580 0.000 0.896 8 L HN 0.171 nan 8.230 nan 0.000 0.432 9 A N -0.244 122.492 122.820 -0.139 0.000 1.892 9 A HA -0.262 4.062 4.320 0.005 0.000 0.218 9 A C 2.440 179.999 177.584 -0.042 0.000 1.188 9 A CA 2.083 54.081 52.037 -0.065 0.000 0.631 9 A CB -0.619 18.368 19.000 -0.021 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.447 10 R N -1.161 119.323 120.500 -0.027 0.000 2.081 10 R HA -0.091 4.252 4.340 0.005 0.000 0.235 10 R C 2.324 178.611 176.300 -0.021 0.000 1.131 10 R CA 1.803 57.896 56.100 -0.011 0.000 0.960 10 R CB -0.782 29.521 30.300 0.004 0.000 0.856 10 R HN 0.569 nan 8.270 nan 0.000 0.436 11 T N 1.773 116.308 114.554 -0.030 0.000 2.708 11 T HA -0.093 4.260 4.350 0.005 0.000 0.266 11 T C 1.921 176.567 174.700 -0.090 0.000 1.037 11 T CA 1.058 63.133 62.100 -0.041 0.000 1.146 11 T CB -0.172 68.680 68.868 -0.026 0.000 0.865 11 T HN 0.131 nan 8.240 nan 0.000 0.435 12 L N 0.596 121.742 121.223 -0.128 0.000 2.083 12 L HA -0.118 4.225 4.340 0.005 0.000 0.209 12 L C 2.693 179.499 176.870 -0.106 0.000 1.083 12 L CA 1.391 56.144 54.840 -0.144 0.000 0.752 12 L CB -0.475 41.504 42.059 -0.134 0.000 0.899 12 L HN 0.233 nan 8.230 nan 0.000 0.433 13 K N 0.475 120.842 120.400 -0.054 0.000 2.026 13 K HA -0.228 4.095 4.320 0.005 0.000 0.208 13 K C 2.337 178.919 176.600 -0.030 0.000 1.048 13 K CA 1.361 57.634 56.287 -0.023 0.000 0.929 13 K CB -0.046 32.454 32.500 -0.000 0.000 0.713 13 K HN 0.057 nan 8.250 nan 0.000 0.439 14 R N 0.462 120.942 120.500 -0.033 0.000 2.120 14 R HA -0.050 4.293 4.340 0.005 0.000 0.234 14 R C 1.693 177.967 176.300 -0.043 0.000 1.123 14 R CA 1.128 57.211 56.100 -0.027 0.000 0.975 14 R CB -0.083 30.205 30.300 -0.019 0.000 0.866 14 R HN 0.234 nan 8.270 nan 0.000 0.446 15 L N -0.206 120.974 121.223 -0.073 0.000 2.627 15 L HA 0.205 4.549 4.340 0.005 0.000 0.233 15 L C 0.922 177.717 176.870 -0.124 0.000 1.144 15 L CA 0.439 55.218 54.840 -0.103 0.000 0.892 15 L CB 0.258 42.235 42.059 -0.136 0.000 1.039 15 L HN 0.519 nan 8.230 nan 0.000 0.442 16 G N -0.306 108.444 108.800 -0.083 0.000 2.182 16 G HA2 -0.275 3.688 3.960 0.005 0.000 0.248 16 G HA3 -0.275 3.688 3.960 0.005 0.000 0.248 16 G C 0.747 175.615 174.900 -0.053 0.000 1.042 16 G CA 0.179 45.252 45.100 -0.045 0.000 0.775 16 G HN 0.149 nan 8.290 nan 0.000 0.501 17 M N 0.008 119.531 119.600 -0.129 0.000 2.514 17 M HA 0.135 4.618 4.480 0.005 0.000 0.258 17 M C 0.852 177.240 176.300 0.146 0.000 1.119 17 M CA 0.186 55.371 55.300 -0.192 0.000 1.111 17 M CB -0.433 31.811 32.600 -0.593 0.000 1.390 17 M HN 0.231 nan 8.290 nan 0.000 0.475 18 D N 1.324 121.800 120.400 0.126 0.000 2.349 18 D HA 0.276 4.919 4.640 0.005 0.000 0.266 18 D C 1.158 177.565 176.300 0.179 0.000 1.293 18 D CA 1.122 55.225 54.000 0.173 0.000 0.926 18 D CB 0.116 40.979 40.800 0.104 0.000 1.090 18 D HN 0.589 nan 8.370 nan 0.000 0.502 19 G N 3.692 112.619 108.800 0.212 0.000 2.143 19 G HA2 -0.333 3.630 3.960 0.005 0.000 0.249 19 G HA3 -0.333 3.630 3.960 0.005 0.000 0.249 19 G C 0.275 175.262 174.900 0.144 0.000 0.981 19 G CA 0.101 45.282 45.100 0.135 0.000 0.665 19 G HN 0.587 nan 8.290 nan 0.000 0.528 20 Y N 2.475 122.878 120.300 0.170 0.000 2.650 20 Y HA 0.353 4.906 4.550 0.005 0.000 0.331 20 Y C 1.529 177.498 175.900 0.115 0.000 1.165 20 Y CA 0.351 58.538 58.100 0.145 0.000 1.473 20 Y CB 0.332 38.904 38.460 0.185 0.000 1.224 20 Y HN 0.357 nan 8.280 nan 0.000 0.533 21 R N 4.085 124.315 120.500 -0.450 0.000 3.516 21 R HA -0.217 4.127 4.340 0.005 0.000 0.271 21 R C 1.017 177.230 176.300 -0.145 0.000 1.098 21 R CA 0.969 56.890 56.100 -0.298 0.000 0.732 21 R CB -2.270 27.864 30.300 -0.275 0.000 1.152 21 R HN 1.407 nan 8.270 nan 0.000 0.455 22 G N -0.551 108.191 108.800 -0.097 0.000 2.162 22 G HA2 -0.328 3.635 3.960 0.005 0.000 0.260 22 G HA3 -0.328 3.635 3.960 0.005 0.000 0.260 22 G C 0.267 175.118 174.900 -0.083 0.000 0.976 22 G CA 0.378 45.435 45.100 -0.071 0.000 0.655 22 G HN 0.440 nan 8.290 nan 0.000 0.533 23 I N 2.494 123.011 120.570 -0.090 0.000 2.304 23 I HA 0.388 4.561 4.170 0.005 0.000 0.291 23 I C 1.180 177.253 176.117 -0.072 0.000 1.018 23 I CA -0.241 60.920 61.300 -0.232 0.000 1.260 23 I CB 1.447 39.078 38.000 -0.614 0.000 1.390 23 I HN 0.317 nan 8.210 nan 0.000 0.475 24 S N 5.611 121.278 115.700 -0.055 0.000 2.584 24 S HA 0.087 4.560 4.470 0.005 0.000 0.270 24 S C 0.970 175.660 174.600 0.150 0.000 1.346 24 S CA -0.653 57.586 58.200 0.065 0.000 1.018 24 S CB 1.215 64.456 63.200 0.068 0.000 0.899 24 S HN 0.620 nan 8.310 nan 0.000 0.542 25 L N 2.432 123.790 121.223 0.225 0.000 2.079 25 L HA 0.011 4.354 4.340 0.005 0.000 0.210 25 L C 2.612 179.627 176.870 0.241 0.000 1.081 25 L CA 2.398 57.408 54.840 0.284 0.000 0.752 25 L CB -1.550 40.613 42.059 0.174 0.000 0.896 25 L HN 0.961 nan 8.230 nan 0.000 0.433 26 A N -0.657 122.275 122.820 0.186 0.000 1.940 26 A HA -0.228 4.095 4.320 0.005 0.000 0.219 26 A C 2.149 179.843 177.584 0.185 0.000 1.176 26 A CA 1.922 54.086 52.037 0.212 0.000 0.631 26 A CB -0.735 18.389 19.000 0.206 0.000 0.814 26 A HN 0.630 nan 8.150 nan 0.000 0.446 27 N N -1.238 117.535 118.700 0.123 0.000 2.216 27 N HA -0.147 4.596 4.740 0.005 0.000 0.183 27 N C 1.614 177.130 175.510 0.011 0.000 1.017 27 N CA 1.269 54.377 53.050 0.096 0.000 0.861 27 N CB -0.351 38.133 38.487 -0.003 0.000 0.986 27 N HN 0.773 nan 8.380 nan 0.000 0.428 28 W N 1.082 122.383 121.300 0.002 0.000 2.388 28 W HA 0.021 4.683 4.660 0.004 0.000 0.294 28 W C 2.361 178.908 176.519 0.047 0.000 1.212 28 W CA 0.107 57.425 57.345 -0.043 0.000 1.271 28 W CB -0.097 29.328 29.460 -0.059 0.000 1.126 28 W HN -0.002 nan 8.180 nan 0.000 0.535 29 M N -0.825 118.935 119.600 0.266 0.000 2.132 29 M HA -0.191 4.293 4.480 0.005 0.000 0.263 29 M C 2.207 178.499 176.300 -0.012 0.000 1.065 29 M CA 1.199 56.602 55.300 0.173 0.000 1.122 29 M CB -1.913 30.803 32.600 0.194 0.000 1.365 29 M HN 0.186 nan 8.290 nan 0.000 0.411 30 c N 0.578 119.015 118.600 -0.271 0.000 2.429 30 c HA -0.160 4.413 4.570 0.005 0.000 0.277 30 c C 2.824 176.898 174.090 -0.027 0.000 1.262 30 c CA 0.889 56.872 56.329 -0.577 0.000 1.733 30 c CB -1.251 41.033 42.510 -0.377 0.000 2.010 30 c HN 0.527 nan 8.230 nan 0.000 0.483 31 L N 2.101 123.391 121.223 0.112 0.000 1.994 31 L HA 0.035 4.378 4.340 0.005 0.000 0.208 31 L C 2.662 179.591 176.870 0.098 0.000 1.071 31 L CA 2.756 57.671 54.840 0.126 0.000 0.745 31 L CB -1.045 40.988 42.059 -0.043 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.600 122.315 122.820 0.159 0.000 1.933 32 A HA -0.262 4.061 4.320 0.005 0.000 0.218 32 A C 2.322 179.843 177.584 -0.105 0.000 1.175 32 A CA 1.987 54.071 52.037 0.078 0.000 0.628 32 A CB -0.653 18.407 19.000 0.100 0.000 0.814 32 A HN 0.500 nan 8.150 nan 0.000 0.444 33 K N -0.722 119.530 120.400 -0.246 0.000 2.002 33 K HA -0.172 4.151 4.320 0.005 0.000 0.209 33 K C 1.516 177.692 176.600 -0.706 0.000 1.048 33 K CA 1.999 57.792 56.287 -0.823 0.000 0.930 33 K CB -0.595 31.449 32.500 -0.761 0.000 0.714 33 K HN 0.635 nan 8.250 nan 0.000 0.438 34 W N 0.953 122.161 121.300 -0.152 0.000 2.658 34 W HA 0.104 4.766 4.660 0.003 0.000 0.263 34 W C 2.007 178.502 176.519 -0.040 0.000 1.274 34 W CA 0.059 57.356 57.345 -0.080 0.000 1.343 34 W CB 0.236 29.668 29.460 -0.047 0.000 1.106 34 W HN 0.088 nan 8.180 nan 0.000 0.615 35 E N -0.144 120.128 120.200 0.120 0.000 2.076 35 E HA -0.101 4.253 4.350 0.005 0.000 0.190 35 E C 1.950 178.585 176.600 0.059 0.000 0.979 35 E CA 1.818 58.289 56.400 0.119 0.000 0.807 35 E CB -0.395 29.370 29.700 0.108 0.000 0.761 35 E HN 0.320 nan 8.360 nan 0.000 0.454 36 S N -2.475 113.208 115.700 -0.029 0.000 2.744 36 S HA 0.316 4.789 4.470 0.005 0.000 0.265 36 S C 1.294 175.826 174.600 -0.115 0.000 1.065 36 S CA 0.454 58.629 58.200 -0.041 0.000 1.191 36 S CB 1.040 64.227 63.200 -0.022 0.000 1.150 36 S HN 0.236 nan 8.310 nan 0.000 0.646 37 G N 1.453 110.088 108.800 -0.276 0.000 2.198 37 G HA2 -0.288 3.675 3.960 0.005 0.000 0.257 37 G HA3 -0.288 3.675 3.960 0.005 0.000 0.257 37 G C 0.220 174.934 174.900 -0.310 0.000 1.042 37 G CA 0.045 44.886 45.100 -0.432 0.000 0.791 37 G HN 0.946 nan 8.290 nan 0.000 0.502 38 Y N -3.085 117.162 120.300 -0.089 0.000 3.929 38 Y HA -0.192 4.362 4.550 0.007 0.000 0.225 38 Y C 0.756 176.668 175.900 0.020 0.000 1.200 38 Y CA 0.384 58.444 58.100 -0.066 0.000 1.791 38 Y CB -2.262 36.192 38.460 -0.009 0.000 1.561 38 Y HN 0.695 nan 8.280 nan 0.000 0.657 39 N N 0.755 119.515 118.700 0.101 0.000 2.444 39 N HA 0.303 5.046 4.740 0.005 0.000 0.262 39 N C 0.989 176.542 175.510 0.072 0.000 0.974 39 N CA 0.294 53.400 53.050 0.093 0.000 0.933 39 N CB 1.253 39.769 38.487 0.048 0.000 1.137 39 N HN 0.231 nan 8.380 nan 0.000 0.498 40 T N 1.140 115.756 114.554 0.104 0.000 2.995 40 T HA -0.124 4.229 4.350 0.005 0.000 0.269 40 T C 1.214 175.965 174.700 0.085 0.000 1.091 40 T CA 0.897 63.047 62.100 0.084 0.000 1.128 40 T CB -0.113 68.828 68.868 0.121 0.000 0.891 40 T HN 0.687 nan 8.240 nan 0.000 0.492 41 R N 1.291 121.838 120.500 0.077 0.000 2.359 41 R HA 0.655 4.998 4.340 0.005 0.000 0.231 41 R C 0.772 177.120 176.300 0.079 0.000 0.913 41 R CA -0.026 56.124 56.100 0.082 0.000 1.075 41 R CB -0.258 30.080 30.300 0.063 0.000 1.087 41 R HN 0.295 nan 8.270 nan 0.000 0.515 42 A N 1.638 124.500 122.820 0.070 0.000 2.524 42 A HA 0.298 4.621 4.320 0.005 0.000 0.250 42 A C 0.236 177.853 177.584 0.056 0.000 1.078 42 A CA 0.474 52.544 52.037 0.055 0.000 0.761 42 A CB 0.070 19.098 19.000 0.047 0.000 1.012 42 A HN 0.515 nan 8.150 nan 0.000 0.500 43 T N 0.070 114.633 114.554 0.015 0.000 2.912 43 T HA 0.617 4.970 4.350 0.005 0.000 0.299 43 T C -0.961 173.708 174.700 -0.052 0.000 1.052 43 T CA -0.849 61.206 62.100 -0.076 0.000 0.996 43 T CB 1.494 70.299 68.868 -0.104 0.000 1.070 43 T HN 0.644 nan 8.240 nan 0.000 0.465 44 N N 1.416 120.066 118.700 -0.084 0.000 2.533 44 N HA 0.365 5.109 4.740 0.005 0.000 0.289 44 N C -1.968 173.547 175.510 0.008 0.000 1.103 44 N CA -0.659 52.388 53.050 -0.005 0.000 0.877 44 N CB 1.229 39.731 38.487 0.024 0.000 1.419 44 N HN 0.747 nan 8.380 nan 0.000 0.517 45 Y N 3.334 123.592 120.300 -0.071 0.000 2.336 45 Y HA 0.422 4.975 4.550 0.004 0.000 0.335 45 Y C -0.515 175.374 175.900 -0.019 0.000 1.046 45 Y CA -0.558 57.509 58.100 -0.055 0.000 1.198 45 Y CB 0.572 39.008 38.460 -0.040 0.000 1.182 45 Y HN 0.462 nan 8.280 nan 0.000 0.502 46 N N 6.005 124.343 118.700 -0.603 0.000 2.500 46 N HA 0.220 4.964 4.740 0.005 0.000 0.236 46 N C 0.529 175.554 175.510 -0.809 0.000 1.022 46 N CA 0.375 53.135 53.050 -0.484 0.000 0.935 46 N CB 1.690 40.027 38.487 -0.251 0.000 1.147 46 N HN 0.887 nan 8.380 nan 0.000 0.512 47 A N 2.431 124.905 122.820 -0.577 0.000 1.972 47 A HA -0.083 4.240 4.320 0.005 0.000 0.219 47 A C 2.064 179.532 177.584 -0.193 0.000 1.169 47 A CA 1.870 53.696 52.037 -0.351 0.000 0.635 47 A CB -0.617 18.355 19.000 -0.047 0.000 0.810 47 A HN 0.626 nan 8.150 nan 0.000 0.446 48 G N 0.413 109.117 108.800 -0.161 0.000 2.421 48 G HA2 -0.224 3.739 3.960 0.005 0.000 0.216 48 G HA3 -0.224 3.739 3.960 0.005 0.000 0.216 48 G C 1.120 175.968 174.900 -0.086 0.000 1.171 48 G CA 1.383 46.428 45.100 -0.091 0.000 0.775 48 G HN 0.708 nan 8.290 nan 0.000 0.543 49 D N -1.162 119.166 120.400 -0.120 0.000 2.433 49 D HA 0.057 4.700 4.640 0.005 0.000 0.211 49 D C 0.850 177.096 176.300 -0.090 0.000 1.114 49 D CA -0.411 53.537 54.000 -0.086 0.000 0.837 49 D CB -0.065 40.695 40.800 -0.066 0.000 0.984 49 D HN 0.282 nan 8.370 nan 0.000 0.505 50 R N 0.142 120.548 120.500 -0.157 0.000 3.656 50 R HA -0.141 4.202 4.340 0.005 0.000 0.297 50 R C -0.134 176.182 176.300 0.027 0.000 1.166 50 R CA 0.911 56.984 56.100 -0.045 0.000 0.799 50 R CB -2.776 27.577 30.300 0.089 0.000 1.285 50 R HN 0.481 nan 8.270 nan 0.000 0.477 51 S N -1.455 114.188 115.700 -0.094 0.000 2.704 51 S HA 0.780 5.253 4.470 0.005 0.000 0.305 51 S C 0.075 174.689 174.600 0.023 0.000 1.107 51 S CA -0.633 57.569 58.200 0.004 0.000 0.993 51 S CB 2.760 65.942 63.200 -0.029 0.000 1.110 51 S HN 0.093 nan 8.310 nan 0.000 0.534 52 T N 1.566 116.180 114.554 0.100 0.000 2.893 52 T HA 0.487 4.840 4.350 0.005 0.000 0.293 52 T C -1.689 172.970 174.700 -0.068 0.000 1.027 52 T CA -0.736 61.357 62.100 -0.012 0.000 0.988 52 T CB 1.370 70.175 68.868 -0.106 0.000 1.043 52 T HN 0.630 nan 8.240 nan 0.000 0.461 53 D N 1.786 122.116 120.400 -0.117 0.000 2.198 53 D HA 0.367 5.010 4.640 0.005 0.000 0.245 53 D C -0.864 175.368 176.300 -0.113 0.000 1.079 53 D CA -0.003 54.022 54.000 0.041 0.000 0.854 53 D CB 1.154 42.031 40.800 0.128 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Y N 0.319 120.739 120.300 0.199 0.000 2.393 54 Y HA 0.491 5.045 4.550 0.006 0.000 0.341 54 Y C 1.190 177.191 175.900 0.169 0.000 0.988 54 Y CA -0.319 57.880 58.100 0.166 0.000 1.078 54 Y CB 2.119 40.668 38.460 0.149 0.000 1.203 54 Y HN 0.650 nan 8.280 nan 0.000 0.453 55 G N 1.947 110.915 108.800 0.280 0.000 2.693 55 G HA2 -0.311 3.653 3.960 0.005 0.000 0.226 55 G HA3 -0.311 3.653 3.960 0.005 0.000 0.226 55 G C 0.657 175.606 174.900 0.081 0.000 1.354 55 G CA 0.004 45.207 45.100 0.171 0.000 0.873 55 G HN 0.854 nan 8.290 nan 0.000 0.562 56 I N -1.006 119.533 120.570 -0.052 0.000 2.335 56 I HA -0.038 4.135 4.170 0.005 0.000 0.251 56 I C 2.035 177.963 176.117 -0.315 0.000 1.129 56 I CA 1.922 63.071 61.300 -0.251 0.000 1.402 56 I CB -0.137 37.570 38.000 -0.488 0.000 1.069 56 I HN 0.378 nan 8.210 nan 0.000 0.424 57 F N 0.633 120.626 119.950 0.071 0.000 2.695 57 F HA 0.214 4.744 4.527 0.006 0.000 0.303 57 F C 0.699 176.642 175.800 0.238 0.000 1.091 57 F CA -0.434 57.595 58.000 0.048 0.000 1.300 57 F CB -0.242 38.779 39.000 0.036 0.000 1.071 57 F HN -0.002 nan 8.300 nan 0.000 0.578 58 Q N 1.063 121.095 119.800 0.387 0.000 2.447 58 Q HA -0.210 4.133 4.340 0.005 0.000 0.348 58 Q C -0.247 176.106 176.000 0.588 0.000 1.421 58 Q CA 0.589 56.641 55.803 0.414 0.000 0.978 58 Q CB -1.799 27.152 28.738 0.355 0.000 1.191 58 Q HN 0.456 nan 8.270 nan 0.000 0.371 59 I N 1.268 122.172 120.570 0.557 0.000 2.396 59 I HA 0.068 4.241 4.170 0.005 0.000 0.289 59 I C 1.282 177.696 176.117 0.494 0.000 1.056 59 I CA -0.056 61.582 61.300 0.563 0.000 1.365 59 I CB 0.556 38.864 38.000 0.513 0.000 1.407 59 I HN 0.174 nan 8.210 nan 0.000 0.509 60 N N 4.177 123.149 118.700 0.453 0.000 2.497 60 N HA -0.015 4.728 4.740 0.005 0.000 0.271 60 N C 1.064 176.748 175.510 0.290 0.000 1.142 60 N CA -0.036 53.222 53.050 0.348 0.000 0.965 60 N CB 1.215 39.884 38.487 0.304 0.000 1.077 60 N HN 0.697 nan 8.380 nan 0.000 0.462 61 S N 3.311 119.160 115.700 0.248 0.000 2.515 61 S HA -0.082 4.391 4.470 0.005 0.000 0.231 61 S C 1.626 176.189 174.600 -0.061 0.000 0.987 61 S CA 0.404 58.697 58.200 0.155 0.000 0.936 61 S CB 0.021 63.380 63.200 0.264 0.000 0.766 61 S HN 0.687 nan 8.310 nan 0.000 0.528 62 R N -0.489 119.881 120.500 -0.217 0.000 2.200 62 R HA 0.087 4.430 4.340 0.005 0.000 0.208 62 R C 0.830 176.610 176.300 -0.867 0.000 1.033 62 R CA 1.027 56.778 56.100 -0.581 0.000 1.000 62 R CB 0.027 29.818 30.300 -0.848 0.000 0.906 62 R HN 0.624 nan 8.270 nan 0.000 0.462 63 Y N -3.409 116.644 120.300 -0.412 0.000 2.784 63 Y HA 0.158 4.711 4.550 0.005 0.000 0.267 63 Y C 0.973 176.352 175.900 -0.869 0.000 1.117 63 Y CA -0.465 57.133 58.100 -0.837 0.000 1.231 63 Y CB -0.069 37.528 38.460 -1.438 0.000 1.441 63 Y HN -0.013 nan 8.280 nan 0.000 0.469 64 W N 0.571 121.970 121.300 0.166 0.000 3.177 64 W HA 0.412 5.075 4.660 0.005 0.000 0.309 64 W C 0.153 176.709 176.519 0.062 0.000 1.224 64 W CA -0.365 57.040 57.345 0.101 0.000 1.718 64 W CB 0.692 30.220 29.460 0.114 0.000 1.078 64 W HN 0.059 nan 8.180 nan 0.000 0.618 65 c N -0.709 117.982 118.600 0.152 0.000 3.239 65 c HA 0.595 5.168 4.570 0.005 0.000 0.329 65 c C -0.837 173.246 174.090 -0.013 0.000 1.252 65 c CA -1.364 55.007 56.329 0.070 0.000 1.323 65 c CB 0.990 43.536 42.510 0.060 0.000 1.663 65 c HN 0.141 nan 8.230 nan 0.000 0.487 66 N N 1.094 119.767 118.700 -0.044 0.000 2.419 66 N HA 0.534 5.277 4.740 0.005 0.000 0.277 66 N C 0.064 175.533 175.510 -0.068 0.000 1.006 66 N CA 0.008 53.025 53.050 -0.056 0.000 0.923 66 N CB 1.254 39.710 38.487 -0.051 0.000 1.140 66 N HN 0.888 nan 8.380 nan 0.000 0.488 67 D N 2.030 122.408 120.400 -0.036 0.000 2.527 67 D HA 0.202 4.845 4.640 0.005 0.000 0.224 67 D C 1.151 177.458 176.300 0.012 0.000 1.217 67 D CA 0.307 54.295 54.000 -0.020 0.000 0.819 67 D CB -0.342 40.484 40.800 0.044 0.000 1.061 67 D HN 0.699 nan 8.370 nan 0.000 0.515 68 G N 2.246 111.045 108.800 -0.002 0.000 2.480 68 G HA2 -0.460 3.503 3.960 0.005 0.000 0.246 68 G HA3 -0.460 3.503 3.960 0.005 0.000 0.246 68 G C 1.056 175.962 174.900 0.010 0.000 1.073 68 G CA 0.886 45.986 45.100 -0.001 0.000 0.643 68 G HN 0.628 nan 8.290 nan 0.000 0.525 69 K N 0.304 120.723 120.400 0.032 0.000 2.387 69 K HA 0.388 4.712 4.320 0.005 0.000 0.198 69 K C 0.065 176.695 176.600 0.051 0.000 1.022 69 K CA 0.580 56.889 56.287 0.038 0.000 1.128 69 K CB 0.334 32.859 32.500 0.041 0.000 0.853 69 K HN 0.230 nan 8.250 nan 0.000 0.523 70 T N 4.025 118.602 114.554 0.037 0.000 2.733 70 T HA 0.279 4.632 4.350 0.005 0.000 0.294 70 T C -2.537 172.147 174.700 -0.027 0.000 0.956 70 T CA -1.565 60.547 62.100 0.020 0.000 0.987 70 T CB 1.357 70.229 68.868 0.006 0.000 0.920 70 T HN 0.064 nan 8.240 nan 0.000 0.470 71 P HA 0.231 nan 4.420 nan 0.000 0.269 71 P C 1.014 178.263 177.300 -0.084 0.000 1.215 71 P CA 0.204 63.278 63.100 -0.043 0.000 0.780 71 P CB 0.276 31.959 31.700 -0.028 0.000 0.898 72 G N 1.125 109.874 108.800 -0.084 0.000 2.361 72 G HA2 -0.158 3.805 3.960 0.005 0.000 0.294 72 G HA3 -0.158 3.805 3.960 0.005 0.000 0.294 72 G C 0.437 175.232 174.900 -0.175 0.000 1.004 72 G CA 0.190 45.222 45.100 -0.114 0.000 0.870 72 G HN 0.836 nan 8.290 nan 0.000 0.510 73 A N -0.837 121.884 122.820 -0.164 0.000 2.366 73 A HA 0.728 5.051 4.320 0.005 0.000 0.272 73 A C 0.491 177.953 177.584 -0.203 0.000 1.135 73 A CA 0.001 51.909 52.037 -0.215 0.000 0.804 73 A CB 1.202 20.108 19.000 -0.156 0.000 1.064 73 A HN 1.003 nan 8.150 nan 0.000 0.499 74 V N 2.134 121.886 119.914 -0.270 0.000 2.850 74 V HA 0.404 4.527 4.120 0.005 0.000 0.315 74 V C 0.044 175.990 176.094 -0.247 0.000 1.064 74 V CA -0.805 61.356 62.300 -0.232 0.000 0.979 74 V CB 1.969 33.649 31.823 -0.238 0.000 1.039 74 V HN 0.895 nan 8.190 nan 0.000 0.452 75 N N 1.069 119.618 118.700 -0.253 0.000 2.841 75 N HA 0.449 5.192 4.740 0.005 0.000 0.257 75 N C 0.529 175.765 175.510 -0.458 0.000 1.396 75 N CA 0.188 53.050 53.050 -0.313 0.000 0.823 75 N CB 1.315 39.614 38.487 -0.313 0.000 1.162 75 N HN 0.743 nan 8.380 nan 0.000 0.503 76 A N 1.150 123.832 122.820 -0.230 0.000 1.930 76 A HA 0.076 4.399 4.320 0.005 0.000 0.217 76 A C 1.888 179.623 177.584 0.251 0.000 1.175 76 A CA 1.703 53.739 52.037 -0.001 0.000 0.627 76 A CB -0.188 18.820 19.000 0.013 0.000 0.815 76 A HN 0.504 nan 8.150 nan 0.000 0.443 77 A N -2.502 120.491 122.820 0.289 0.000 2.030 77 A HA 0.287 4.610 4.320 0.005 0.000 0.215 77 A C 0.976 178.795 177.584 0.392 0.000 1.164 77 A CA 1.304 53.567 52.037 0.377 0.000 0.697 77 A CB -0.324 18.892 19.000 0.361 0.000 0.827 77 A HN 0.752 nan 8.150 nan 0.000 0.457 78 H N -2.937 116.192 119.070 0.099 0.000 3.428 78 H HA -0.113 4.447 4.556 0.005 0.000 0.204 78 H C -0.001 175.352 175.328 0.041 0.000 1.078 78 H CA 0.772 56.852 56.048 0.055 0.000 1.183 78 H CB -2.023 27.767 29.762 0.047 0.000 1.132 78 H HN 0.425 nan 8.280 nan 0.000 0.323 79 L N 0.420 121.720 121.223 0.128 0.000 2.421 79 L HA 0.369 4.712 4.340 0.005 0.000 0.263 79 L C 0.859 177.743 176.870 0.024 0.000 1.122 79 L CA -0.319 54.568 54.840 0.078 0.000 0.804 79 L CB 1.356 43.465 42.059 0.083 0.000 1.150 79 L HN 0.267 nan 8.230 nan 0.000 0.457 80 S N 0.252 115.951 115.700 -0.003 0.000 2.565 80 S HA 0.049 4.522 4.470 0.005 0.000 0.274 80 S C 1.048 175.585 174.600 -0.106 0.000 1.309 80 S CA -0.861 57.309 58.200 -0.049 0.000 1.043 80 S CB 1.022 64.200 63.200 -0.038 0.000 0.939 80 S HN 0.737 nan 8.310 nan 0.000 0.504 81 c N 3.490 121.953 118.600 -0.228 0.000 2.419 81 c HA -0.013 4.560 4.570 0.005 0.000 0.283 81 c C 3.001 176.849 174.090 -0.404 0.000 1.373 81 c CA 0.962 57.003 56.329 -0.479 0.000 1.781 81 c CB -1.865 39.975 42.510 -1.117 0.000 1.886 81 c HN 0.995 nan 8.230 nan 0.000 0.520 82 S N 1.119 116.684 115.700 -0.225 0.000 2.383 82 S HA -0.137 4.336 4.470 0.005 0.000 0.229 82 S C 2.039 176.616 174.600 -0.038 0.000 1.030 82 S CA 1.502 59.644 58.200 -0.096 0.000 1.002 82 S CB -0.250 62.920 63.200 -0.051 0.000 0.829 82 S HN 0.644 nan 8.310 nan 0.000 0.467 83 A N 0.970 123.770 122.820 -0.033 0.000 2.070 83 A HA 0.126 4.449 4.320 0.005 0.000 0.220 83 A C 1.813 179.414 177.584 0.028 0.000 1.159 83 A CA 1.044 53.083 52.037 0.004 0.000 0.656 83 A CB -0.539 18.468 19.000 0.011 0.000 0.800 83 A HN 0.617 nan 8.150 nan 0.000 0.453 84 L N -1.020 120.221 121.223 0.030 0.000 2.629 84 L HA 0.213 4.557 4.340 0.005 0.000 0.230 84 L C 0.880 177.821 176.870 0.117 0.000 1.151 84 L CA 0.015 54.909 54.840 0.090 0.000 0.924 84 L CB -0.080 42.064 42.059 0.142 0.000 1.137 84 L HN 0.295 nan 8.230 nan 0.000 0.457 85 L N -1.079 120.200 121.223 0.093 0.000 2.906 85 L HA 0.226 4.569 4.340 0.005 0.000 0.255 85 L C 0.709 177.623 176.870 0.073 0.000 1.166 85 L CA -0.117 54.787 54.840 0.107 0.000 0.977 85 L CB 0.321 42.456 42.059 0.126 0.000 1.313 85 L HN 0.289 nan 8.230 nan 0.000 0.549 86 Q N 0.132 119.968 119.800 0.060 0.000 2.396 86 Q HA 0.035 4.378 4.340 0.005 0.000 0.221 86 Q C 0.133 176.168 176.000 0.059 0.000 1.025 86 Q CA -0.395 55.437 55.803 0.048 0.000 0.946 86 Q CB 1.173 29.935 28.738 0.040 0.000 1.224 86 Q HN 0.027 nan 8.270 nan 0.000 0.539 87 D N 0.019 120.445 120.400 0.044 0.000 2.194 87 D HA -0.078 4.565 4.640 0.005 0.000 0.204 87 D C 0.166 176.522 176.300 0.093 0.000 0.964 87 D CA 0.788 54.815 54.000 0.044 0.000 0.846 87 D CB 0.042 40.832 40.800 -0.017 0.000 0.962 87 D HN 0.336 nan 8.370 nan 0.000 0.490 88 N N 1.380 120.121 118.700 0.067 0.000 2.442 88 N HA 0.017 4.761 4.740 0.005 0.000 0.265 88 N C 0.829 176.385 175.510 0.076 0.000 1.138 88 N CA -0.071 53.025 53.050 0.077 0.000 0.956 88 N CB 0.833 39.344 38.487 0.040 0.000 1.067 88 N HN 0.117 nan 8.380 nan 0.000 0.474 89 I N 1.307 121.925 120.570 0.082 0.000 3.806 89 I HA 0.230 4.403 4.170 0.005 0.000 0.321 89 I C 1.478 177.592 176.117 -0.004 0.000 1.315 89 I CA -0.333 60.978 61.300 0.018 0.000 1.148 89 I CB 0.082 38.035 38.000 -0.079 0.000 1.028 89 I HN 0.326 nan 8.210 nan 0.000 0.415 90 A N 1.842 124.662 122.820 0.000 0.000 1.908 90 A HA -0.209 4.114 4.320 0.005 0.000 0.218 90 A C 1.934 179.507 177.584 -0.017 0.000 1.181 90 A CA 2.219 54.243 52.037 -0.021 0.000 0.627 90 A CB -0.549 18.442 19.000 -0.014 0.000 0.818 90 A HN 0.510 nan 8.150 nan 0.000 0.445 91 D N -0.136 120.268 120.400 0.008 0.000 2.144 91 D HA 0.003 4.646 4.640 0.005 0.000 0.200 91 D C 2.231 178.557 176.300 0.042 0.000 0.978 91 D CA 1.369 55.381 54.000 0.021 0.000 0.833 91 D CB -0.413 40.406 40.800 0.032 0.000 0.961 91 D HN 0.433 nan 8.370 nan 0.000 0.470 92 A N 0.747 123.608 122.820 0.068 0.000 1.933 92 A HA -0.119 4.204 4.320 0.005 0.000 0.218 92 A C 2.532 180.207 177.584 0.152 0.000 1.175 92 A CA 1.017 53.145 52.037 0.151 0.000 0.628 92 A CB -0.679 18.406 19.000 0.142 0.000 0.814 92 A HN 0.129 nan 8.150 nan 0.000 0.444 93 V N -0.216 119.727 119.914 0.048 0.000 2.307 93 V HA -0.231 3.892 4.120 0.005 0.000 0.245 93 V C 3.062 179.010 176.094 -0.243 0.000 1.045 93 V CA 1.918 64.139 62.300 -0.132 0.000 1.024 93 V CB -1.126 30.591 31.823 -0.177 0.000 0.651 93 V HN 0.608 nan 8.190 nan 0.000 0.449 94 A N -0.211 122.520 122.820 -0.149 0.000 1.972 94 A HA -0.110 4.214 4.320 0.005 0.000 0.219 94 A C 2.377 179.889 177.584 -0.119 0.000 1.169 94 A CA 2.065 54.014 52.037 -0.146 0.000 0.635 94 A CB -0.647 18.311 19.000 -0.070 0.000 0.810 94 A HN 0.572 nan 8.150 nan 0.000 0.446 95 A N -0.188 122.601 122.820 -0.052 0.000 1.897 95 A HA 0.236 4.559 4.320 0.005 0.000 0.215 95 A C 2.500 179.996 177.584 -0.146 0.000 1.181 95 A CA 1.828 53.857 52.037 -0.013 0.000 0.620 95 A CB -0.993 18.075 19.000 0.113 0.000 0.821 95 A HN 1.024 nan 8.150 nan 0.000 0.443 96 A N -0.118 122.603 122.820 -0.165 0.000 1.933 96 A HA -0.167 4.156 4.320 0.005 0.000 0.218 96 A C 2.106 179.545 177.584 -0.242 0.000 1.175 96 A CA 1.857 53.756 52.037 -0.231 0.000 0.628 96 A CB -0.416 18.154 19.000 -0.717 0.000 0.814 96 A HN 0.543 nan 8.150 nan 0.000 0.444 97 K N -0.954 119.217 120.400 -0.381 0.000 2.057 97 K HA -0.167 4.156 4.320 0.005 0.000 0.207 97 K C 2.346 178.888 176.600 -0.097 0.000 1.049 97 K CA 1.505 57.575 56.287 -0.363 0.000 0.931 97 K CB -0.149 31.909 32.500 -0.738 0.000 0.714 97 K HN 0.338 nan 8.250 nan 0.000 0.440 98 R N 1.478 121.869 120.500 -0.182 0.000 2.081 98 R HA -0.083 4.260 4.340 0.005 0.000 0.235 98 R C 1.930 177.914 176.300 -0.526 0.000 1.131 98 R CA 1.850 57.837 56.100 -0.188 0.000 0.960 98 R CB -0.798 29.453 30.300 -0.083 0.000 0.856 98 R HN 0.186 nan 8.270 nan 0.000 0.436 99 A N 0.235 122.485 122.820 -0.950 0.000 1.908 99 A HA -0.118 4.205 4.320 0.005 0.000 0.218 99 A C 2.094 179.335 177.584 -0.571 0.000 1.181 99 A CA 1.888 53.026 52.037 -1.498 0.000 0.627 99 A CB -0.870 17.282 19.000 -1.413 0.000 0.818 99 A HN 0.374 nan 8.150 nan 0.000 0.445 100 V N -3.271 116.528 119.914 -0.192 0.000 3.573 100 V HA 0.139 4.262 4.120 0.005 0.000 0.270 100 V C 1.608 177.697 176.094 -0.009 0.000 1.221 100 V CA 1.161 63.447 62.300 -0.024 0.000 1.163 100 V CB -0.869 31.038 31.823 0.139 0.000 0.847 100 V HN 0.459 nan 8.190 nan 0.000 0.468 101 R N 0.211 120.698 120.500 -0.022 0.000 2.310 101 R HA 0.161 4.504 4.340 0.005 0.000 0.202 101 R C 0.042 176.349 176.300 0.013 0.000 0.933 101 R CA 0.108 56.215 56.100 0.011 0.000 1.054 101 R CB 0.022 30.350 30.300 0.047 0.000 0.985 101 R HN 0.534 nan 8.270 nan 0.000 0.489 102 D N 0.189 120.593 120.400 0.007 0.000 2.313 102 D HA 0.053 4.696 4.640 0.005 0.000 0.247 102 D C -1.262 175.038 176.300 -0.001 0.000 1.094 102 D CA -1.829 52.197 54.000 0.044 0.000 0.925 102 D CB 1.139 41.996 40.800 0.094 0.000 1.188 102 D HN -0.129 nan 8.370 nan 0.000 0.430 103 P HA -0.226 nan 4.420 nan 0.000 0.218 103 P C 1.026 178.308 177.300 -0.030 0.000 1.146 103 P CA 1.213 64.304 63.100 -0.016 0.000 0.813 103 P CB 0.409 32.105 31.700 -0.007 0.000 0.778 104 Q N -0.411 119.369 119.800 -0.033 0.000 2.084 104 Q HA -0.027 4.316 4.340 0.005 0.000 0.202 104 Q C 1.421 177.378 176.000 -0.073 0.000 0.978 104 Q CA 1.407 57.183 55.803 -0.046 0.000 0.844 104 Q CB -0.503 28.201 28.738 -0.056 0.000 0.898 104 Q HN 0.311 nan 8.270 nan 0.000 0.426 105 G N 0.560 109.306 108.800 -0.089 0.000 2.525 105 G HA2 -0.357 3.607 3.960 0.005 0.000 0.248 105 G HA3 -0.357 3.607 3.960 0.005 0.000 0.248 105 G C 0.406 175.212 174.900 -0.156 0.000 1.238 105 G CA 0.038 45.058 45.100 -0.133 0.000 0.926 105 G HN 0.426 nan 8.290 nan 0.000 0.574 106 I N 1.150 121.519 120.570 -0.335 0.000 2.756 106 I HA 0.004 4.177 4.170 0.005 0.000 0.262 106 I C 2.639 178.621 176.117 -0.225 0.000 1.225 106 I CA 1.443 62.472 61.300 -0.452 0.000 1.472 106 I CB -0.184 37.069 38.000 -1.244 0.000 1.094 106 I HN 0.492 nan 8.210 nan 0.000 0.454 107 R N 0.406 120.825 120.500 -0.135 0.000 2.328 107 R HA -0.041 4.302 4.340 0.005 0.000 0.207 107 R C 2.223 178.602 176.300 0.131 0.000 1.056 107 R CA 0.807 56.991 56.100 0.139 0.000 1.016 107 R CB -0.272 30.102 30.300 0.123 0.000 0.872 107 R HN 0.431 nan 8.270 nan 0.000 0.471 108 A N 0.658 123.495 122.820 0.028 0.000 1.972 108 A HA -0.126 4.197 4.320 0.005 0.000 0.219 108 A C 0.419 177.975 177.584 -0.047 0.000 1.169 108 A CA 0.586 52.557 52.037 -0.111 0.000 0.635 108 A CB -0.171 18.613 19.000 -0.359 0.000 0.810 108 A HN 0.295 nan 8.150 nan 0.000 0.446 109 W N 0.390 121.733 121.300 0.072 0.000 2.387 109 W HA 0.348 5.011 4.660 0.005 0.000 0.310 109 W C 0.660 177.276 176.519 0.160 0.000 1.181 109 W CA -0.675 56.747 57.345 0.128 0.000 1.333 109 W CB 0.988 30.541 29.460 0.155 0.000 1.286 109 W HN 0.009 nan 8.180 nan 0.000 0.455 110 V N 3.869 123.959 119.914 0.293 0.000 2.490 110 V HA -0.319 3.804 4.120 0.005 0.000 0.250 110 V C 2.302 178.504 176.094 0.180 0.000 1.061 110 V CA 2.372 64.789 62.300 0.196 0.000 1.064 110 V CB -0.942 30.951 31.823 0.115 0.000 0.670 110 V HN 0.716 nan 8.190 nan 0.000 0.461 111 A N -0.962 121.996 122.820 0.230 0.000 1.972 111 A HA -0.280 4.043 4.320 0.005 0.000 0.219 111 A C 1.924 179.576 177.584 0.112 0.000 1.169 111 A CA 1.863 53.990 52.037 0.149 0.000 0.635 111 A CB -0.804 18.324 19.000 0.214 0.000 0.810 111 A HN 0.744 nan 8.150 nan 0.000 0.446 112 W N 0.677 122.020 121.300 0.071 0.000 2.381 112 W HA -0.140 4.523 4.660 0.005 0.000 0.301 112 W C 2.281 178.784 176.519 -0.026 0.000 1.205 112 W CA 1.827 59.177 57.345 0.007 0.000 1.285 112 W CB -0.144 29.333 29.460 0.027 0.000 1.133 112 W HN 0.265 nan 8.180 nan 0.000 0.521 113 R N 0.040 120.565 120.500 0.042 0.000 2.081 113 R HA -0.168 4.175 4.340 0.005 0.000 0.235 113 R C 1.941 178.093 176.300 -0.247 0.000 1.131 113 R CA 1.871 57.888 56.100 -0.138 0.000 0.960 113 R CB -0.728 29.599 30.300 0.045 0.000 0.856 113 R HN 0.157 nan 8.270 nan 0.000 0.436 114 N N 0.443 119.034 118.700 -0.181 0.000 2.106 114 N HA -0.125 4.618 4.740 0.005 0.000 0.188 114 N C 1.276 176.587 175.510 -0.332 0.000 1.029 114 N CA 1.369 54.290 53.050 -0.216 0.000 0.848 114 N CB -0.035 38.349 38.487 -0.172 0.000 1.007 114 N HN 0.304 nan 8.380 nan 0.000 0.423 115 R N -1.132 119.105 120.500 -0.439 0.000 2.476 115 R HA 0.391 4.734 4.340 0.005 0.000 0.276 115 R C 0.539 176.565 176.300 -0.457 0.000 0.941 115 R CA 0.088 55.847 56.100 -0.568 0.000 1.088 115 R CB -0.243 29.393 30.300 -1.107 0.000 1.216 115 R HN 0.201 nan 8.270 nan 0.000 0.533 116 c N 0.056 118.321 118.600 -0.559 0.000 2.854 116 c HA 0.160 4.733 4.570 0.005 0.000 0.524 116 c C 1.104 174.747 174.090 -0.745 0.000 1.332 116 c CA -0.169 55.818 56.329 -0.570 0.000 2.553 116 c CB 0.121 42.207 42.510 -0.707 0.000 3.360 116 c HN 0.482 nan 8.230 nan 0.000 0.541 117 Q N 2.098 121.149 119.800 -1.249 0.000 2.283 117 Q HA -0.001 4.342 4.340 0.005 0.000 0.301 117 Q C 0.028 175.756 176.000 -0.454 0.000 1.063 117 Q CA 1.020 56.172 55.803 -1.084 0.000 0.952 117 Q CB -0.132 27.961 28.738 -1.075 0.000 1.166 117 Q HN 0.666 nan 8.270 nan 0.000 0.381 118 N N 1.540 120.085 118.700 -0.259 0.000 2.708 118 N HA -0.247 4.496 4.740 0.005 0.000 0.251 118 N C -1.012 174.434 175.510 -0.106 0.000 1.123 118 N CA 0.761 53.735 53.050 -0.128 0.000 0.739 118 N CB -0.464 37.958 38.487 -0.109 0.000 1.113 118 N HN 0.565 nan 8.380 nan 0.000 0.561 119 R N 0.079 120.512 120.500 -0.112 0.000 2.902 119 R HA 0.329 4.672 4.340 0.005 0.000 0.258 119 R C -0.758 175.543 176.300 0.003 0.000 1.071 119 R CA -0.877 55.188 56.100 -0.058 0.000 1.024 119 R CB 0.751 31.010 30.300 -0.068 0.000 1.184 119 R HN -0.045 nan 8.270 nan 0.000 0.492 120 D N 1.601 122.015 120.400 0.024 0.000 2.365 120 D HA 0.085 4.728 4.640 0.005 0.000 0.237 120 D C 0.603 176.962 176.300 0.098 0.000 1.190 120 D CA -0.215 53.813 54.000 0.046 0.000 0.867 120 D CB 1.097 41.911 40.800 0.023 0.000 1.050 120 D HN 0.367 nan 8.370 nan 0.000 0.491 121 V N 1.897 121.905 119.914 0.158 0.000 3.376 121 V HA 0.258 4.381 4.120 0.005 0.000 0.313 121 V C 1.860 178.117 176.094 0.272 0.000 1.393 121 V CA -0.203 62.294 62.300 0.329 0.000 1.125 121 V CB -0.319 31.732 31.823 0.380 0.000 1.037 121 V HN 0.316 nan 8.190 nan 0.000 0.440 122 R N 1.831 122.406 120.500 0.124 0.000 2.105 122 R HA -0.221 4.122 4.340 0.005 0.000 0.239 122 R C 2.416 178.741 176.300 0.041 0.000 1.135 122 R CA 2.185 58.337 56.100 0.086 0.000 0.967 122 R CB -0.373 29.955 30.300 0.046 0.000 0.861 122 R HN 0.890 nan 8.270 nan 0.000 0.442 123 Q N -0.326 119.435 119.800 -0.064 0.000 2.268 123 Q HA -0.230 4.113 4.340 0.005 0.000 0.210 123 Q C 1.088 176.961 176.000 -0.212 0.000 0.988 123 Q CA 1.825 57.516 55.803 -0.186 0.000 0.883 123 Q CB -0.523 28.024 28.738 -0.319 0.000 0.911 123 Q HN 0.439 nan 8.270 nan 0.000 0.430 124 Y N 0.810 121.166 120.300 0.094 0.000 2.439 124 Y HA -0.017 4.535 4.550 0.004 0.000 0.292 124 Y C 2.053 177.997 175.900 0.072 0.000 1.130 124 Y CA 0.975 59.139 58.100 0.107 0.000 1.254 124 Y CB 0.440 38.990 38.460 0.150 0.000 1.000 124 Y HN 0.257 nan 8.280 nan 0.000 0.554 125 V N -3.908 116.103 119.914 0.162 0.000 3.432 125 V HA 0.274 4.397 4.120 0.005 0.000 0.298 125 V C 0.126 176.255 176.094 0.059 0.000 1.464 125 V CA -0.481 61.882 62.300 0.105 0.000 1.046 125 V CB -0.109 31.781 31.823 0.112 0.000 0.887 125 V HN -0.123 nan 8.190 nan 0.000 0.441 126 Q N 1.849 121.673 119.800 0.040 0.000 2.311 126 Q HA 0.536 4.879 4.340 0.005 0.000 0.272 126 Q C 1.352 177.362 176.000 0.016 0.000 1.012 126 Q CA 1.739 57.555 55.803 0.022 0.000 0.891 126 Q CB 0.689 29.430 28.738 0.005 0.000 1.201 126 Q HN 0.994 nan 8.270 nan 0.000 0.391 127 G N 1.693 110.503 108.800 0.015 0.000 2.179 127 G HA2 -0.314 3.649 3.960 0.005 0.000 0.260 127 G HA3 -0.314 3.649 3.960 0.005 0.000 0.260 127 G C 0.818 175.725 174.900 0.013 0.000 0.977 127 G CA 0.263 45.370 45.100 0.012 0.000 0.641 127 G HN 0.695 nan 8.290 nan 0.000 0.533 128 c N 0.836 119.446 118.600 0.017 0.000 2.562 128 c HA 0.525 5.098 4.570 0.005 0.000 0.266 128 c C 2.349 176.447 174.090 0.013 0.000 1.382 128 c CA 0.648 56.986 56.329 0.014 0.000 1.742 128 c CB -1.003 41.516 42.510 0.015 0.000 1.812 128 c HN 2.090 nan 8.230 nan 0.000 0.559 129 G N 1.158 109.968 108.800 0.016 0.000 2.176 129 G HA2 -0.167 3.797 3.960 0.005 0.000 0.252 129 G HA3 -0.167 3.797 3.960 0.005 0.000 0.252 129 G C 0.045 174.955 174.900 0.017 0.000 1.024 129 G CA 0.606 45.714 45.100 0.014 0.000 0.755 129 G HN 0.882 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.841 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556