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 2bqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYAQGcGV 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 0.000 176.589 176.600 -0.019 0.000 0.988 1 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 1 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 2 V N 5.209 125.105 119.914 -0.030 0.000 2.311 2 V HA 0.391 4.514 4.120 0.005 0.000 0.275 2 V C -0.220 175.907 176.094 0.056 0.000 1.022 2 V CA -0.569 61.770 62.300 0.065 0.000 0.830 2 V CB 0.155 32.007 31.823 0.049 0.000 1.012 2 V HN 0.556 nan 8.190 nan 0.000 0.452 3 F N 2.672 122.626 119.950 0.006 0.000 2.506 3 F HA 0.229 4.759 4.527 0.004 0.000 0.351 3 F C 1.226 176.995 175.800 -0.053 0.000 1.136 3 F CA 0.103 58.072 58.000 -0.052 0.000 1.298 3 F CB 0.581 39.502 39.000 -0.133 0.000 1.145 3 F HN 0.471 nan 8.300 nan 0.000 0.593 4 E N 2.310 122.581 120.200 0.119 0.000 2.313 4 E HA 0.163 4.515 4.350 0.005 0.000 0.272 4 E C 0.957 177.524 176.600 -0.054 0.000 1.038 4 E CA -0.606 55.822 56.400 0.047 0.000 0.863 4 E CB 1.270 30.982 29.700 0.020 0.000 1.060 4 E HN 0.570 nan 8.360 nan 0.000 0.402 5 R N 1.754 122.188 120.500 -0.110 0.000 2.143 5 R HA -0.253 4.090 4.340 0.005 0.000 0.239 5 R C 1.797 177.987 176.300 -0.183 0.000 1.126 5 R CA 2.492 58.437 56.100 -0.260 0.000 0.927 5 R CB -0.485 29.790 30.300 -0.042 0.000 0.860 5 R HN 0.679 nan 8.270 nan 0.000 0.433 6 c N 0.453 119.011 118.600 -0.070 0.000 2.435 6 c HA -0.036 4.537 4.570 0.005 0.000 0.279 6 c C 2.565 176.637 174.090 -0.030 0.000 1.321 6 c CA 0.745 57.049 56.329 -0.041 0.000 1.752 6 c CB -0.896 41.606 42.510 -0.013 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.693 120.893 120.200 -0.001 0.000 2.077 7 E HA -0.235 4.118 4.350 0.005 0.000 0.193 7 E C 2.061 178.707 176.600 0.076 0.000 0.989 7 E CA 1.131 57.569 56.400 0.063 0.000 0.800 7 E CB -0.178 29.587 29.700 0.108 0.000 0.746 7 E HN 0.529 nan 8.360 nan 0.000 0.452 8 L N 0.923 122.130 121.223 -0.027 0.000 2.056 8 L HA -0.037 4.306 4.340 0.005 0.000 0.207 8 L C 2.306 179.036 176.870 -0.233 0.000 1.078 8 L CA 2.101 56.748 54.840 -0.321 0.000 0.749 8 L CB -0.750 40.919 42.059 -0.650 0.000 0.901 8 L HN 0.155 nan 8.230 nan 0.000 0.433 9 A N -0.215 122.509 122.820 -0.160 0.000 1.908 9 A HA -0.245 4.078 4.320 0.005 0.000 0.218 9 A C 2.438 179.991 177.584 -0.052 0.000 1.181 9 A CA 1.998 53.986 52.037 -0.081 0.000 0.627 9 A CB -0.574 18.402 19.000 -0.039 0.000 0.818 9 A HN 0.523 nan 8.150 nan 0.000 0.445 10 R N -1.212 119.266 120.500 -0.037 0.000 2.075 10 R HA -0.071 4.272 4.340 0.005 0.000 0.232 10 R C 2.283 178.566 176.300 -0.027 0.000 1.126 10 R CA 1.708 57.797 56.100 -0.018 0.000 0.963 10 R CB -0.728 29.570 30.300 -0.002 0.000 0.858 10 R HN 0.534 nan 8.270 nan 0.000 0.435 11 T N 1.771 116.303 114.554 -0.036 0.000 2.746 11 T HA -0.077 4.276 4.350 0.005 0.000 0.267 11 T C 1.894 176.539 174.700 -0.091 0.000 1.039 11 T CA 0.993 63.068 62.100 -0.042 0.000 1.142 11 T CB -0.109 68.745 68.868 -0.023 0.000 0.866 11 T HN 0.128 nan 8.240 nan 0.000 0.444 12 L N 0.428 121.573 121.223 -0.130 0.000 2.093 12 L HA -0.075 4.268 4.340 0.005 0.000 0.208 12 L C 2.672 179.474 176.870 -0.113 0.000 1.085 12 L CA 1.307 56.055 54.840 -0.153 0.000 0.755 12 L CB -0.429 41.538 42.059 -0.154 0.000 0.904 12 L HN 0.217 nan 8.230 nan 0.000 0.435 13 K N 0.484 120.849 120.400 -0.059 0.000 2.026 13 K HA -0.230 4.093 4.320 0.005 0.000 0.208 13 K C 2.309 178.890 176.600 -0.031 0.000 1.048 13 K CA 1.339 57.610 56.287 -0.026 0.000 0.929 13 K CB -0.050 32.448 32.500 -0.003 0.000 0.713 13 K HN 0.036 nan 8.250 nan 0.000 0.439 14 R N 0.426 120.906 120.500 -0.034 0.000 2.127 14 R HA -0.073 4.270 4.340 0.005 0.000 0.238 14 R C 1.611 177.886 176.300 -0.043 0.000 1.134 14 R CA 1.285 57.369 56.100 -0.028 0.000 0.975 14 R CB -0.120 30.168 30.300 -0.020 0.000 0.865 14 R HN 0.233 nan 8.270 nan 0.000 0.447 15 L N -0.185 120.994 121.223 -0.073 0.000 2.627 15 L HA 0.211 4.554 4.340 0.005 0.000 0.233 15 L C 0.914 177.710 176.870 -0.123 0.000 1.144 15 L CA 0.431 55.211 54.840 -0.102 0.000 0.892 15 L CB 0.287 42.265 42.059 -0.134 0.000 1.039 15 L HN 0.555 nan 8.230 nan 0.000 0.442 16 G N -0.360 108.390 108.800 -0.082 0.000 2.160 16 G HA2 -0.275 3.688 3.960 0.005 0.000 0.244 16 G HA3 -0.275 3.688 3.960 0.005 0.000 0.244 16 G C 0.756 175.624 174.900 -0.053 0.000 1.022 16 G CA 0.202 45.277 45.100 -0.042 0.000 0.741 16 G HN 0.147 nan 8.290 nan 0.000 0.508 17 M N -0.004 119.515 119.600 -0.136 0.000 2.476 17 M HA 0.139 4.622 4.480 0.005 0.000 0.262 17 M C 0.897 177.288 176.300 0.152 0.000 1.111 17 M CA 0.244 55.421 55.300 -0.206 0.000 1.127 17 M CB -0.496 31.713 32.600 -0.653 0.000 1.376 17 M HN 0.260 nan 8.290 nan 0.000 0.465 18 D N 1.208 121.685 120.400 0.129 0.000 2.363 18 D HA 0.290 4.933 4.640 0.005 0.000 0.263 18 D C 1.169 177.583 176.300 0.191 0.000 1.258 18 D CA 1.291 55.402 54.000 0.185 0.000 0.907 18 D CB 0.163 41.029 40.800 0.110 0.000 1.107 18 D HN 0.576 nan 8.370 nan 0.000 0.495 19 G N 3.623 112.558 108.800 0.224 0.000 2.159 19 G HA2 -0.331 3.632 3.960 0.005 0.000 0.256 19 G HA3 -0.331 3.632 3.960 0.005 0.000 0.256 19 G C 0.256 175.254 174.900 0.162 0.000 0.977 19 G CA 0.153 45.341 45.100 0.146 0.000 0.652 19 G HN 0.595 nan 8.290 nan 0.000 0.531 20 Y N 2.366 122.778 120.300 0.187 0.000 2.650 20 Y HA 0.373 4.926 4.550 0.005 0.000 0.331 20 Y C 1.551 177.527 175.900 0.127 0.000 1.165 20 Y CA 0.411 58.609 58.100 0.165 0.000 1.473 20 Y CB 0.310 38.898 38.460 0.214 0.000 1.224 20 Y HN 0.339 nan 8.280 nan 0.000 0.533 21 R N 4.177 124.427 120.500 -0.417 0.000 3.516 21 R HA -0.217 4.126 4.340 0.005 0.000 0.271 21 R C 0.985 177.203 176.300 -0.136 0.000 1.098 21 R CA 0.990 56.918 56.100 -0.286 0.000 0.732 21 R CB -2.084 28.067 30.300 -0.249 0.000 1.152 21 R HN 1.393 nan 8.270 nan 0.000 0.455 22 G N -0.456 108.291 108.800 -0.089 0.000 2.162 22 G HA2 -0.322 3.641 3.960 0.005 0.000 0.260 22 G HA3 -0.322 3.641 3.960 0.005 0.000 0.260 22 G C 0.241 175.094 174.900 -0.079 0.000 0.976 22 G CA 0.356 45.416 45.100 -0.067 0.000 0.655 22 G HN 0.415 nan 8.290 nan 0.000 0.533 23 I N 2.515 123.036 120.570 -0.083 0.000 2.304 23 I HA 0.399 4.572 4.170 0.005 0.000 0.291 23 I C 1.159 177.234 176.117 -0.069 0.000 1.018 23 I CA -0.254 60.908 61.300 -0.230 0.000 1.260 23 I CB 1.471 39.087 38.000 -0.641 0.000 1.390 23 I HN 0.314 nan 8.210 nan 0.000 0.475 24 S N 5.639 121.309 115.700 -0.051 0.000 2.579 24 S HA 0.077 4.550 4.470 0.005 0.000 0.275 24 S C 1.005 175.700 174.600 0.159 0.000 1.345 24 S CA -0.660 57.583 58.200 0.070 0.000 1.031 24 S CB 1.168 64.409 63.200 0.068 0.000 0.892 24 S HN 0.632 nan 8.310 nan 0.000 0.529 25 L N 2.615 123.980 121.223 0.236 0.000 2.042 25 L HA 0.002 4.345 4.340 0.005 0.000 0.210 25 L C 2.594 179.613 176.870 0.248 0.000 1.076 25 L CA 2.467 57.486 54.840 0.298 0.000 0.749 25 L CB -1.581 40.585 42.059 0.178 0.000 0.893 25 L HN 0.954 nan 8.230 nan 0.000 0.432 26 A N -0.588 122.343 122.820 0.186 0.000 1.978 26 A HA -0.234 4.089 4.320 0.005 0.000 0.220 26 A C 2.140 179.834 177.584 0.185 0.000 1.170 26 A CA 1.947 54.107 52.037 0.205 0.000 0.636 26 A CB -0.771 18.348 19.000 0.199 0.000 0.810 26 A HN 0.661 nan 8.150 nan 0.000 0.448 27 N N -1.299 117.476 118.700 0.125 0.000 2.216 27 N HA -0.135 4.608 4.740 0.005 0.000 0.183 27 N C 1.593 177.118 175.510 0.025 0.000 1.017 27 N CA 1.201 54.307 53.050 0.094 0.000 0.861 27 N CB -0.339 38.147 38.487 -0.002 0.000 0.986 27 N HN 0.778 nan 8.380 nan 0.000 0.428 28 W N 1.132 122.435 121.300 0.006 0.000 2.388 28 W HA 0.017 4.679 4.660 0.004 0.000 0.294 28 W C 2.341 178.889 176.519 0.049 0.000 1.212 28 W CA 0.136 57.462 57.345 -0.032 0.000 1.271 28 W CB -0.088 29.346 29.460 -0.044 0.000 1.126 28 W HN -0.002 nan 8.180 nan 0.000 0.535 29 M N -0.867 118.897 119.600 0.274 0.000 2.132 29 M HA -0.181 4.302 4.480 0.005 0.000 0.263 29 M C 2.206 178.516 176.300 0.018 0.000 1.065 29 M CA 1.174 56.588 55.300 0.191 0.000 1.122 29 M CB -1.926 30.799 32.600 0.208 0.000 1.365 29 M HN 0.184 nan 8.290 nan 0.000 0.411 30 c N 0.658 119.116 118.600 -0.237 0.000 2.429 30 c HA -0.155 4.418 4.570 0.005 0.000 0.277 30 c C 2.822 176.861 174.090 -0.086 0.000 1.262 30 c CA 0.846 56.803 56.329 -0.620 0.000 1.733 30 c CB -1.250 40.986 42.510 -0.458 0.000 2.010 30 c HN 0.524 nan 8.230 nan 0.000 0.483 31 L N 2.128 123.402 121.223 0.085 0.000 1.994 31 L HA 0.046 4.389 4.340 0.005 0.000 0.208 31 L C 2.665 179.568 176.870 0.054 0.000 1.071 31 L CA 2.760 57.660 54.840 0.099 0.000 0.745 31 L CB -1.089 40.944 42.059 -0.045 0.000 0.892 31 L HN 0.335 nan 8.230 nan 0.000 0.431 32 A N -0.543 122.343 122.820 0.110 0.000 1.933 32 A HA -0.268 4.055 4.320 0.005 0.000 0.218 32 A C 2.328 179.814 177.584 -0.163 0.000 1.175 32 A CA 2.007 54.047 52.037 0.005 0.000 0.628 32 A CB -0.669 18.348 19.000 0.029 0.000 0.814 32 A HN 0.509 nan 8.150 nan 0.000 0.444 33 K N -0.744 119.470 120.400 -0.310 0.000 2.009 33 K HA -0.186 4.137 4.320 0.005 0.000 0.210 33 K C 1.581 177.748 176.600 -0.722 0.000 1.049 33 K CA 2.083 57.846 56.287 -0.873 0.000 0.929 33 K CB -0.607 31.407 32.500 -0.809 0.000 0.714 33 K HN 0.645 nan 8.250 nan 0.000 0.440 34 W N 0.892 122.087 121.300 -0.174 0.000 2.518 34 W HA 0.061 4.722 4.660 0.002 0.000 0.273 34 W C 2.085 178.568 176.519 -0.060 0.000 1.247 34 W CA 0.147 57.433 57.345 -0.097 0.000 1.288 34 W CB 0.227 29.648 29.460 -0.066 0.000 1.107 34 W HN 0.101 nan 8.180 nan 0.000 0.586 35 E N -0.273 119.986 120.200 0.098 0.000 2.076 35 E HA -0.101 4.252 4.350 0.005 0.000 0.190 35 E C 1.923 178.542 176.600 0.031 0.000 0.979 35 E CA 1.778 58.230 56.400 0.087 0.000 0.807 35 E CB -0.313 29.423 29.700 0.061 0.000 0.761 35 E HN 0.328 nan 8.360 nan 0.000 0.454 36 S N -2.535 113.129 115.700 -0.059 0.000 2.744 36 S HA 0.314 4.787 4.470 0.005 0.000 0.265 36 S C 1.265 175.789 174.600 -0.127 0.000 1.065 36 S CA 0.432 58.595 58.200 -0.062 0.000 1.191 36 S CB 1.029 64.202 63.200 -0.046 0.000 1.150 36 S HN 0.229 nan 8.310 nan 0.000 0.646 37 G N 1.420 110.048 108.800 -0.286 0.000 2.198 37 G HA2 -0.276 3.686 3.960 0.005 0.000 0.257 37 G HA3 -0.276 3.686 3.960 0.005 0.000 0.257 37 G C 0.207 174.936 174.900 -0.284 0.000 1.042 37 G CA -0.004 44.847 45.100 -0.415 0.000 0.791 37 G HN 0.935 nan 8.290 nan 0.000 0.502 38 Y N -2.957 117.277 120.300 -0.110 0.000 3.929 38 Y HA -0.194 4.360 4.550 0.006 0.000 0.225 38 Y C 0.800 176.706 175.900 0.009 0.000 1.200 38 Y CA 0.417 58.464 58.100 -0.090 0.000 1.791 38 Y CB -2.230 36.211 38.460 -0.031 0.000 1.561 38 Y HN 0.664 nan 8.280 nan 0.000 0.657 39 N N 0.755 119.508 118.700 0.088 0.000 2.444 39 N HA 0.274 5.017 4.740 0.005 0.000 0.262 39 N C 1.036 176.586 175.510 0.066 0.000 0.974 39 N CA 0.376 53.477 53.050 0.086 0.000 0.933 39 N CB 1.272 39.782 38.487 0.039 0.000 1.137 39 N HN 0.250 nan 8.380 nan 0.000 0.498 40 T N 1.177 115.793 114.554 0.103 0.000 2.995 40 T HA -0.122 4.231 4.350 0.005 0.000 0.269 40 T C 1.272 176.019 174.700 0.080 0.000 1.091 40 T CA 0.880 63.031 62.100 0.086 0.000 1.128 40 T CB -0.080 68.863 68.868 0.125 0.000 0.891 40 T HN 0.687 nan 8.240 nan 0.000 0.492 41 R N 1.446 121.988 120.500 0.070 0.000 2.334 41 R HA 0.642 4.985 4.340 0.005 0.000 0.220 41 R C 0.806 177.149 176.300 0.072 0.000 0.917 41 R CA -0.000 56.145 56.100 0.075 0.000 1.073 41 R CB -0.262 30.072 30.300 0.056 0.000 1.056 41 R HN 0.309 nan 8.270 nan 0.000 0.506 42 A N 1.683 124.539 122.820 0.061 0.000 2.520 42 A HA 0.292 4.615 4.320 0.005 0.000 0.245 42 A C 0.179 177.791 177.584 0.046 0.000 1.072 42 A CA 0.311 52.376 52.037 0.046 0.000 0.761 42 A CB 0.076 19.097 19.000 0.035 0.000 1.004 42 A HN 0.504 nan 8.150 nan 0.000 0.499 43 T N 0.165 114.725 114.554 0.011 0.000 2.900 43 T HA 0.664 5.017 4.350 0.005 0.000 0.295 43 T C -0.813 173.857 174.700 -0.050 0.000 1.044 43 T CA -0.884 61.174 62.100 -0.069 0.000 0.995 43 T CB 1.540 70.350 68.868 -0.098 0.000 1.072 43 T HN 0.534 nan 8.240 nan 0.000 0.473 44 N N 0.707 119.356 118.700 -0.085 0.000 2.533 44 N HA 0.362 5.105 4.740 0.005 0.000 0.289 44 N C -2.011 173.508 175.510 0.015 0.000 1.103 44 N CA -0.589 52.457 53.050 -0.006 0.000 0.877 44 N CB 1.226 39.727 38.487 0.022 0.000 1.419 44 N HN 0.734 nan 8.380 nan 0.000 0.517 45 Y N 2.715 122.971 120.300 -0.072 0.000 2.335 45 Y HA 0.371 4.923 4.550 0.004 0.000 0.331 45 Y C -0.412 175.477 175.900 -0.019 0.000 1.094 45 Y CA -0.351 57.716 58.100 -0.054 0.000 1.253 45 Y CB 0.582 39.018 38.460 -0.039 0.000 1.203 45 Y HN 0.445 nan 8.280 nan 0.000 0.508 46 N N 6.020 124.380 118.700 -0.567 0.000 2.589 46 N HA 0.235 4.977 4.740 0.005 0.000 0.232 46 N C 0.493 175.543 175.510 -0.766 0.000 1.015 46 N CA 0.334 53.115 53.050 -0.447 0.000 0.931 46 N CB 1.684 40.023 38.487 -0.247 0.000 1.150 46 N HN 0.886 nan 8.380 nan 0.000 0.512 47 A N 2.387 124.877 122.820 -0.550 0.000 1.986 47 A HA -0.123 4.200 4.320 0.005 0.000 0.220 47 A C 2.076 179.537 177.584 -0.205 0.000 1.171 47 A CA 2.033 53.867 52.037 -0.338 0.000 0.640 47 A CB -0.692 18.290 19.000 -0.031 0.000 0.811 47 A HN 0.628 nan 8.150 nan 0.000 0.451 48 G N 0.596 109.296 108.800 -0.167 0.000 2.459 48 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 48 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 48 G C 1.022 175.865 174.900 -0.095 0.000 1.183 48 G CA 1.455 46.497 45.100 -0.098 0.000 0.776 48 G HN 0.721 nan 8.290 nan 0.000 0.552 49 D N -1.859 118.463 120.400 -0.130 0.000 2.398 49 D HA 0.119 4.762 4.640 0.005 0.000 0.210 49 D C 1.154 177.389 176.300 -0.108 0.000 1.094 49 D CA -0.500 53.441 54.000 -0.098 0.000 0.839 49 D CB -0.082 40.670 40.800 -0.079 0.000 0.963 49 D HN 0.333 nan 8.370 nan 0.000 0.506 50 R N -0.512 119.876 120.500 -0.187 0.000 3.878 50 R HA -0.137 4.206 4.340 0.005 0.000 0.330 50 R C -0.344 175.942 176.300 -0.023 0.000 1.186 50 R CA 0.922 56.962 56.100 -0.101 0.000 0.885 50 R CB -2.759 27.579 30.300 0.063 0.000 1.377 50 R HN 0.491 nan 8.270 nan 0.000 0.523 51 S N -1.070 114.552 115.700 -0.130 0.000 2.690 51 S HA 0.726 5.199 4.470 0.005 0.000 0.291 51 S C 0.144 174.743 174.600 -0.003 0.000 1.138 51 S CA -0.571 57.616 58.200 -0.021 0.000 1.013 51 S CB 2.673 65.843 63.200 -0.050 0.000 1.053 51 S HN 0.098 nan 8.310 nan 0.000 0.539 52 T N 1.647 116.254 114.554 0.089 0.000 2.876 52 T HA 0.490 4.843 4.350 0.005 0.000 0.289 52 T C -1.595 173.056 174.700 -0.082 0.000 1.014 52 T CA -0.718 61.364 62.100 -0.030 0.000 0.986 52 T CB 1.330 70.106 68.868 -0.153 0.000 1.021 52 T HN 0.623 nan 8.240 nan 0.000 0.458 53 D N 1.803 122.121 120.400 -0.136 0.000 2.233 53 D HA 0.357 5.000 4.640 0.005 0.000 0.240 53 D C -0.901 175.327 176.300 -0.121 0.000 1.074 53 D CA -0.046 53.968 54.000 0.024 0.000 0.838 53 D CB 1.077 41.944 40.800 0.111 0.000 1.124 53 D HN 0.431 nan 8.370 nan 0.000 0.475 54 Y N 0.554 120.964 120.300 0.183 0.000 2.393 54 Y HA 0.498 5.052 4.550 0.006 0.000 0.341 54 Y C 1.243 177.232 175.900 0.148 0.000 0.988 54 Y CA -0.304 57.887 58.100 0.151 0.000 1.078 54 Y CB 2.033 40.576 38.460 0.139 0.000 1.203 54 Y HN 0.636 nan 8.280 nan 0.000 0.453 55 G N 2.043 110.997 108.800 0.257 0.000 2.693 55 G HA2 -0.304 3.659 3.960 0.005 0.000 0.226 55 G HA3 -0.304 3.659 3.960 0.005 0.000 0.226 55 G C 0.640 175.580 174.900 0.066 0.000 1.354 55 G CA -0.038 45.156 45.100 0.158 0.000 0.873 55 G HN 0.844 nan 8.290 nan 0.000 0.562 56 I N -0.975 119.561 120.570 -0.058 0.000 2.361 56 I HA -0.001 4.172 4.170 0.005 0.000 0.251 56 I C 1.895 177.795 176.117 -0.363 0.000 1.133 56 I CA 1.730 62.870 61.300 -0.266 0.000 1.413 56 I CB -0.133 37.578 38.000 -0.481 0.000 1.073 56 I HN 0.365 nan 8.210 nan 0.000 0.424 57 F N 0.785 120.761 119.950 0.043 0.000 2.664 57 F HA 0.233 4.764 4.527 0.006 0.000 0.303 57 F C 0.615 176.527 175.800 0.185 0.000 1.092 57 F CA -0.531 57.474 58.000 0.007 0.000 1.305 57 F CB -0.216 38.786 39.000 0.005 0.000 1.054 57 F HN -0.017 nan 8.300 nan 0.000 0.565 58 Q N 1.227 121.225 119.800 0.329 0.000 2.439 58 Q HA -0.212 4.131 4.340 0.005 0.000 0.361 58 Q C -0.262 176.044 176.000 0.510 0.000 1.408 58 Q CA 0.661 56.678 55.803 0.357 0.000 1.052 58 Q CB -1.584 27.334 28.738 0.300 0.000 1.233 58 Q HN 0.466 nan 8.270 nan 0.000 0.347 59 I N 1.222 122.083 120.570 0.484 0.000 2.395 59 I HA 0.110 4.282 4.170 0.005 0.000 0.289 59 I C 1.231 177.631 176.117 0.471 0.000 1.023 59 I CA -0.194 61.392 61.300 0.476 0.000 1.350 59 I CB 0.786 39.029 38.000 0.405 0.000 1.409 59 I HN 0.195 nan 8.210 nan 0.000 0.507 60 N N 3.799 122.790 118.700 0.485 0.000 2.497 60 N HA -0.004 4.738 4.740 0.005 0.000 0.271 60 N C 1.023 176.741 175.510 0.345 0.000 1.142 60 N CA -0.050 53.241 53.050 0.402 0.000 0.965 60 N CB 1.236 39.939 38.487 0.359 0.000 1.077 60 N HN 0.703 nan 8.380 nan 0.000 0.462 61 S N 3.332 119.200 115.700 0.279 0.000 2.515 61 S HA -0.096 4.377 4.470 0.005 0.000 0.231 61 S C 1.682 176.269 174.600 -0.022 0.000 0.987 61 S CA 0.397 58.708 58.200 0.185 0.000 0.936 61 S CB 0.031 63.404 63.200 0.288 0.000 0.766 61 S HN 0.692 nan 8.310 nan 0.000 0.528 62 R N -0.024 120.370 120.500 -0.177 0.000 2.119 62 R HA 0.024 4.367 4.340 0.005 0.000 0.222 62 R C 1.009 176.898 176.300 -0.686 0.000 1.088 62 R CA 1.324 57.121 56.100 -0.504 0.000 0.984 62 R CB -0.056 29.758 30.300 -0.811 0.000 0.884 62 R HN 0.612 nan 8.270 nan 0.000 0.447 63 Y N -3.531 116.541 120.300 -0.379 0.000 2.512 63 Y HA 0.192 4.745 4.550 0.004 0.000 0.268 63 Y C 1.050 176.463 175.900 -0.812 0.000 1.102 63 Y CA -0.618 57.025 58.100 -0.761 0.000 1.261 63 Y CB 0.085 37.751 38.460 -1.323 0.000 1.250 63 Y HN 0.012 nan 8.280 nan 0.000 0.506 64 W N -0.040 121.337 121.300 0.129 0.000 2.808 64 W HA 0.332 4.995 4.660 0.004 0.000 0.266 64 W C 0.465 176.998 176.519 0.024 0.000 1.247 64 W CA -0.100 57.284 57.345 0.065 0.000 1.440 64 W CB 0.431 29.944 29.460 0.088 0.000 1.040 64 W HN 0.008 nan 8.180 nan 0.000 0.606 65 c N -0.493 118.221 118.600 0.191 0.000 3.171 65 c HA 0.690 5.262 4.570 0.005 0.000 0.308 65 c C -0.739 173.356 174.090 0.008 0.000 1.334 65 c CA -1.292 55.087 56.329 0.083 0.000 1.473 65 c CB 1.073 43.619 42.510 0.060 0.000 1.866 65 c HN 0.162 nan 8.230 nan 0.000 0.465 66 N N 0.730 119.413 118.700 -0.029 0.000 2.392 66 N HA 0.516 5.259 4.740 0.005 0.000 0.283 66 N C -0.141 175.336 175.510 -0.055 0.000 1.003 66 N CA -0.117 52.912 53.050 -0.035 0.000 0.892 66 N CB 1.226 39.697 38.487 -0.026 0.000 1.193 66 N HN 0.870 nan 8.380 nan 0.000 0.487 67 D N 2.173 122.560 120.400 -0.023 0.000 2.503 67 D HA 0.208 4.851 4.640 0.005 0.000 0.218 67 D C 1.178 177.492 176.300 0.023 0.000 1.183 67 D CA 0.237 54.232 54.000 -0.008 0.000 0.827 67 D CB -0.328 40.509 40.800 0.061 0.000 1.034 67 D HN 0.713 nan 8.370 nan 0.000 0.510 68 G N 2.287 111.093 108.800 0.011 0.000 2.480 68 G HA2 -0.456 3.507 3.960 0.005 0.000 0.246 68 G HA3 -0.456 3.507 3.960 0.005 0.000 0.246 68 G C 1.019 175.931 174.900 0.020 0.000 1.073 68 G CA 0.914 46.021 45.100 0.012 0.000 0.643 68 G HN 0.629 nan 8.290 nan 0.000 0.525 69 K N 0.272 120.697 120.400 0.041 0.000 2.397 69 K HA 0.394 4.717 4.320 0.005 0.000 0.202 69 K C -0.037 176.599 176.600 0.060 0.000 1.022 69 K CA 0.448 56.763 56.287 0.047 0.000 1.141 69 K CB 0.375 32.906 32.500 0.052 0.000 0.857 69 K HN 0.216 nan 8.250 nan 0.000 0.514 70 T N 3.919 118.501 114.554 0.046 0.000 2.744 70 T HA 0.297 4.650 4.350 0.005 0.000 0.291 70 T C -2.542 172.149 174.700 -0.016 0.000 0.957 70 T CA -1.555 60.563 62.100 0.029 0.000 1.002 70 T CB 1.459 70.337 68.868 0.017 0.000 0.919 70 T HN 0.082 nan 8.240 nan 0.000 0.468 71 P HA 0.251 nan 4.420 nan 0.000 0.269 71 P C 0.916 178.173 177.300 -0.072 0.000 1.215 71 P CA 0.130 63.209 63.100 -0.034 0.000 0.780 71 P CB 0.280 31.967 31.700 -0.023 0.000 0.898 72 G N 0.843 109.602 108.800 -0.069 0.000 2.422 72 G HA2 -0.075 3.888 3.960 0.005 0.000 0.301 72 G HA3 -0.075 3.888 3.960 0.005 0.000 0.301 72 G C 0.363 175.175 174.900 -0.147 0.000 0.981 72 G CA 0.204 45.249 45.100 -0.092 0.000 0.994 72 G HN 0.803 nan 8.290 nan 0.000 0.514 73 A N -1.135 121.604 122.820 -0.134 0.000 2.295 73 A HA 0.916 5.239 4.320 0.005 0.000 0.318 73 A C 0.261 177.756 177.584 -0.148 0.000 1.134 73 A CA -0.020 51.911 52.037 -0.176 0.000 0.827 73 A CB 1.858 20.780 19.000 -0.130 0.000 1.136 73 A HN 1.196 nan 8.150 nan 0.000 0.493 74 V N 0.778 120.579 119.914 -0.188 0.000 3.141 74 V HA 0.537 4.660 4.120 0.005 0.000 0.312 74 V C -0.602 175.380 176.094 -0.188 0.000 1.157 74 V CA -0.916 61.289 62.300 -0.159 0.000 1.041 74 V CB 2.340 34.073 31.823 -0.149 0.000 1.071 74 V HN 0.861 nan 8.190 nan 0.000 0.441 75 N N 0.319 118.886 118.700 -0.222 0.000 2.762 75 N HA 0.564 5.307 4.740 0.005 0.000 0.252 75 N C 0.391 175.588 175.510 -0.521 0.000 1.269 75 N CA 0.291 53.169 53.050 -0.287 0.000 0.799 75 N CB 1.457 39.802 38.487 -0.236 0.000 1.173 75 N HN 0.795 nan 8.380 nan 0.000 0.516 76 A N 2.072 124.713 122.820 -0.298 0.000 1.841 76 A HA 0.031 4.354 4.320 0.005 0.000 0.214 76 A C 1.980 179.579 177.584 0.025 0.000 1.195 76 A CA 1.768 53.718 52.037 -0.145 0.000 0.611 76 A CB -0.801 18.157 19.000 -0.070 0.000 0.835 76 A HN 0.557 nan 8.150 nan 0.000 0.443 77 A N -1.915 121.040 122.820 0.226 0.000 2.067 77 A HA 0.050 4.373 4.320 0.005 0.000 0.219 77 A C 0.849 178.566 177.584 0.222 0.000 1.158 77 A CA 1.405 53.597 52.037 0.257 0.000 0.661 77 A CB -0.734 18.436 19.000 0.284 0.000 0.801 77 A HN 0.844 nan 8.150 nan 0.000 0.452 78 H N -2.591 116.547 119.070 0.112 0.000 2.819 78 H HA -0.097 4.462 4.556 0.005 0.000 0.315 78 H C -0.465 174.894 175.328 0.051 0.000 1.242 78 H CA 0.750 56.837 56.048 0.065 0.000 1.157 78 H CB -1.877 27.917 29.762 0.052 0.000 1.451 78 H HN 0.463 nan 8.280 nan 0.000 0.430 79 L N -0.477 120.813 121.223 0.112 0.000 2.309 79 L HA 0.531 4.874 4.340 0.005 0.000 0.261 79 L C 0.328 177.214 176.870 0.026 0.000 1.021 79 L CA -0.961 53.923 54.840 0.073 0.000 0.823 79 L CB 2.093 44.195 42.059 0.072 0.000 1.366 79 L HN 0.226 nan 8.230 nan 0.000 0.423 80 S N -0.571 115.130 115.700 0.001 0.000 2.537 80 S HA 0.103 4.576 4.470 0.005 0.000 0.275 80 S C 0.970 175.511 174.600 -0.098 0.000 1.272 80 S CA -0.748 57.427 58.200 -0.042 0.000 1.050 80 S CB 1.056 64.237 63.200 -0.032 0.000 0.961 80 S HN 0.707 nan 8.310 nan 0.000 0.496 81 c N 3.522 121.993 118.600 -0.215 0.000 2.419 81 c HA -0.018 4.555 4.570 0.005 0.000 0.283 81 c C 2.991 176.858 174.090 -0.372 0.000 1.373 81 c CA 0.975 57.030 56.329 -0.456 0.000 1.781 81 c CB -1.855 39.993 42.510 -1.102 0.000 1.886 81 c HN 0.990 nan 8.230 nan 0.000 0.520 82 S N 1.082 116.659 115.700 -0.206 0.000 2.382 82 S HA -0.135 4.337 4.470 0.005 0.000 0.228 82 S C 2.045 176.626 174.600 -0.033 0.000 1.027 82 S CA 1.487 59.635 58.200 -0.087 0.000 0.991 82 S CB -0.248 62.925 63.200 -0.046 0.000 0.823 82 S HN 0.646 nan 8.310 nan 0.000 0.469 83 A N 1.024 123.826 122.820 -0.030 0.000 2.070 83 A HA 0.111 4.434 4.320 0.005 0.000 0.220 83 A C 1.854 179.456 177.584 0.030 0.000 1.159 83 A CA 1.079 53.119 52.037 0.006 0.000 0.656 83 A CB -0.564 18.444 19.000 0.012 0.000 0.800 83 A HN 0.614 nan 8.150 nan 0.000 0.453 84 L N -0.975 120.267 121.223 0.032 0.000 2.612 84 L HA 0.180 4.523 4.340 0.005 0.000 0.230 84 L C 0.851 177.791 176.870 0.116 0.000 1.140 84 L CA 0.057 54.951 54.840 0.090 0.000 0.896 84 L CB -0.109 42.030 42.059 0.134 0.000 1.065 84 L HN 0.299 nan 8.230 nan 0.000 0.447 85 L N -0.927 120.351 121.223 0.091 0.000 2.959 85 L HA 0.230 4.573 4.340 0.005 0.000 0.259 85 L C 0.562 177.473 176.870 0.069 0.000 1.185 85 L CA -0.117 54.785 54.840 0.102 0.000 0.998 85 L CB 0.284 42.414 42.059 0.119 0.000 1.337 85 L HN 0.279 nan 8.230 nan 0.000 0.555 86 Q N -0.056 119.780 119.800 0.059 0.000 2.317 86 Q HA 0.071 4.414 4.340 0.005 0.000 0.229 86 Q C 0.086 176.119 176.000 0.055 0.000 0.984 86 Q CA -0.525 55.306 55.803 0.046 0.000 0.911 86 Q CB 1.380 30.141 28.738 0.039 0.000 1.217 86 Q HN 0.011 nan 8.270 nan 0.000 0.501 87 D N 0.137 120.557 120.400 0.033 0.000 2.194 87 D HA -0.086 4.557 4.640 0.005 0.000 0.204 87 D C 0.149 176.488 176.300 0.066 0.000 0.964 87 D CA 0.868 54.880 54.000 0.020 0.000 0.846 87 D CB 0.080 40.857 40.800 -0.038 0.000 0.962 87 D HN 0.323 nan 8.370 nan 0.000 0.490 88 N N 1.297 120.030 118.700 0.055 0.000 2.411 88 N HA 0.021 4.763 4.740 0.005 0.000 0.259 88 N C 0.802 176.362 175.510 0.083 0.000 1.103 88 N CA -0.110 52.983 53.050 0.072 0.000 0.954 88 N CB 0.723 39.233 38.487 0.038 0.000 1.085 88 N HN 0.123 nan 8.380 nan 0.000 0.485 89 I N 1.337 121.971 120.570 0.107 0.000 3.749 89 I HA 0.201 4.374 4.170 0.005 0.000 0.314 89 I C 1.515 177.645 176.117 0.023 0.000 1.267 89 I CA -0.284 61.049 61.300 0.055 0.000 1.169 89 I CB -0.022 37.972 38.000 -0.010 0.000 1.009 89 I HN 0.321 nan 8.210 nan 0.000 0.444 90 A N 1.986 124.816 122.820 0.017 0.000 1.892 90 A HA -0.225 4.098 4.320 0.005 0.000 0.218 90 A C 1.952 179.531 177.584 -0.009 0.000 1.188 90 A CA 2.300 54.332 52.037 -0.008 0.000 0.631 90 A CB -0.584 18.413 19.000 -0.004 0.000 0.822 90 A HN 0.521 nan 8.150 nan 0.000 0.447 91 D N -0.156 120.253 120.400 0.015 0.000 2.144 91 D HA 0.000 4.643 4.640 0.005 0.000 0.200 91 D C 2.229 178.554 176.300 0.042 0.000 0.978 91 D CA 1.375 55.390 54.000 0.024 0.000 0.833 91 D CB -0.437 40.383 40.800 0.033 0.000 0.961 91 D HN 0.442 nan 8.370 nan 0.000 0.470 92 A N 0.783 123.648 122.820 0.074 0.000 1.933 92 A HA -0.120 4.203 4.320 0.005 0.000 0.218 92 A C 2.534 180.199 177.584 0.135 0.000 1.175 92 A CA 1.022 53.153 52.037 0.156 0.000 0.628 92 A CB -0.674 18.433 19.000 0.179 0.000 0.814 92 A HN 0.132 nan 8.150 nan 0.000 0.444 93 V N -0.252 119.684 119.914 0.037 0.000 2.307 93 V HA -0.217 3.906 4.120 0.005 0.000 0.245 93 V C 3.061 179.005 176.094 -0.249 0.000 1.045 93 V CA 1.857 64.064 62.300 -0.154 0.000 1.024 93 V CB -1.111 30.602 31.823 -0.184 0.000 0.651 93 V HN 0.611 nan 8.190 nan 0.000 0.449 94 A N -0.085 122.648 122.820 -0.146 0.000 1.940 94 A HA -0.142 4.181 4.320 0.005 0.000 0.219 94 A C 2.403 179.922 177.584 -0.108 0.000 1.176 94 A CA 2.165 54.121 52.037 -0.134 0.000 0.631 94 A CB -0.729 18.236 19.000 -0.058 0.000 0.814 94 A HN 0.570 nan 8.150 nan 0.000 0.446 95 A N -0.152 122.637 122.820 -0.052 0.000 1.873 95 A HA 0.190 4.513 4.320 0.005 0.000 0.215 95 A C 2.523 180.028 177.584 -0.131 0.000 1.186 95 A CA 2.021 54.044 52.037 -0.024 0.000 0.616 95 A CB -1.084 17.957 19.000 0.069 0.000 0.823 95 A HN 1.094 nan 8.150 nan 0.000 0.442 96 A N -0.214 122.509 122.820 -0.161 0.000 1.940 96 A HA -0.189 4.134 4.320 0.005 0.000 0.219 96 A C 2.104 179.587 177.584 -0.168 0.000 1.176 96 A CA 1.915 53.834 52.037 -0.198 0.000 0.631 96 A CB -0.430 18.151 19.000 -0.698 0.000 0.814 96 A HN 0.563 nan 8.150 nan 0.000 0.446 97 K N -1.002 119.206 120.400 -0.319 0.000 2.057 97 K HA -0.159 4.164 4.320 0.005 0.000 0.206 97 K C 2.339 178.923 176.600 -0.026 0.000 1.050 97 K CA 1.431 57.531 56.287 -0.311 0.000 0.935 97 K CB -0.144 31.946 32.500 -0.684 0.000 0.715 97 K HN 0.340 nan 8.250 nan 0.000 0.439 98 R N 1.481 121.925 120.500 -0.094 0.000 2.073 98 R HA -0.111 4.232 4.340 0.005 0.000 0.234 98 R C 1.881 178.030 176.300 -0.252 0.000 1.134 98 R CA 1.478 57.545 56.100 -0.054 0.000 0.952 98 R CB -0.904 29.404 30.300 0.015 0.000 0.850 98 R HN -0.028 nan 8.270 nan 0.000 0.433 99 V N 0.751 120.292 119.914 -0.622 0.000 2.255 99 V HA -0.246 3.877 4.120 0.005 0.000 0.247 99 V C 2.241 178.065 176.094 -0.449 0.000 1.051 99 V CA 1.978 63.612 62.300 -1.109 0.000 1.018 99 V CB -0.753 30.336 31.823 -1.224 0.000 0.641 99 V HN 0.472 nan 8.190 nan 0.000 0.445 100 V N -1.655 118.179 119.914 -0.133 0.000 3.510 100 V HA 0.035 4.158 4.120 0.005 0.000 0.270 100 V C 2.082 178.194 176.094 0.031 0.000 1.201 100 V CA 1.307 63.606 62.300 -0.002 0.000 1.166 100 V CB -1.043 30.869 31.823 0.148 0.000 0.825 100 V HN 0.397 nan 8.190 nan 0.000 0.484 101 R N 0.061 120.588 120.500 0.045 0.000 2.275 101 R HA 0.097 4.440 4.340 0.005 0.000 0.199 101 R C 0.187 176.507 176.300 0.033 0.000 0.989 101 R CA 0.293 56.429 56.100 0.060 0.000 1.016 101 R CB 0.056 30.419 30.300 0.105 0.000 0.918 101 R HN 0.550 nan 8.270 nan 0.000 0.473 102 D N -0.132 120.283 120.400 0.026 0.000 2.313 102 D HA 0.055 4.698 4.640 0.005 0.000 0.247 102 D C -1.358 174.935 176.300 -0.011 0.000 1.094 102 D CA -1.923 52.097 54.000 0.033 0.000 0.925 102 D CB 1.138 41.984 40.800 0.076 0.000 1.188 102 D HN -0.091 nan 8.370 nan 0.000 0.430 103 P HA -0.239 nan 4.420 nan 0.000 0.218 103 P C 1.044 178.321 177.300 -0.039 0.000 1.146 103 P CA 1.220 64.305 63.100 -0.026 0.000 0.820 103 P CB 0.424 32.112 31.700 -0.019 0.000 0.778 104 Q N -0.480 119.293 119.800 -0.045 0.000 2.230 104 Q HA 0.070 4.413 4.340 0.005 0.000 0.202 104 Q C 1.279 177.228 176.000 -0.086 0.000 0.963 104 Q CA 0.927 56.697 55.803 -0.055 0.000 0.866 104 Q CB -0.334 28.369 28.738 -0.059 0.000 0.931 104 Q HN 0.221 nan 8.270 nan 0.000 0.452 105 G N 0.779 109.516 108.800 -0.105 0.000 2.566 105 G HA2 -0.390 3.573 3.960 0.005 0.000 0.280 105 G HA3 -0.390 3.573 3.960 0.005 0.000 0.280 105 G C 0.450 175.238 174.900 -0.186 0.000 1.225 105 G CA 0.119 45.132 45.100 -0.146 0.000 0.966 105 G HN 0.426 nan 8.290 nan 0.000 0.560 106 I N 1.553 121.918 120.570 -0.342 0.000 2.567 106 I HA 0.000 4.173 4.170 0.005 0.000 0.257 106 I C 2.651 178.620 176.117 -0.246 0.000 1.184 106 I CA 1.900 62.917 61.300 -0.471 0.000 1.451 106 I CB -0.202 37.048 38.000 -1.251 0.000 1.089 106 I HN 0.491 nan 8.210 nan 0.000 0.441 107 R N 0.224 120.625 120.500 -0.165 0.000 2.285 107 R HA -0.041 4.301 4.340 0.005 0.000 0.213 107 R C 2.214 178.574 176.300 0.100 0.000 1.068 107 R CA 0.784 56.950 56.100 0.110 0.000 1.004 107 R CB -0.398 29.963 30.300 0.102 0.000 0.873 107 R HN 0.468 nan 8.270 nan 0.000 0.467 108 A N 0.620 123.417 122.820 -0.039 0.000 2.024 108 A HA -0.136 4.187 4.320 0.005 0.000 0.220 108 A C 0.406 177.907 177.584 -0.138 0.000 1.164 108 A CA 0.689 52.607 52.037 -0.199 0.000 0.643 108 A CB -0.157 18.525 19.000 -0.531 0.000 0.806 108 A HN 0.296 nan 8.150 nan 0.000 0.451 109 W N 0.004 121.346 121.300 0.071 0.000 2.291 109 W HA 0.391 5.054 4.660 0.005 0.000 0.312 109 W C 0.609 177.230 176.519 0.171 0.000 1.061 109 W CA -0.849 56.574 57.345 0.131 0.000 1.296 109 W CB 1.113 30.663 29.460 0.150 0.000 1.223 109 W HN -0.034 nan 8.180 nan 0.000 0.421 110 V N 3.664 123.764 119.914 0.309 0.000 2.392 110 V HA -0.336 3.787 4.120 0.005 0.000 0.249 110 V C 2.330 178.539 176.094 0.192 0.000 1.059 110 V CA 2.533 64.959 62.300 0.209 0.000 1.051 110 V CB -1.033 30.868 31.823 0.131 0.000 0.658 110 V HN 0.720 nan 8.190 nan 0.000 0.455 111 A N -0.845 122.115 122.820 0.232 0.000 1.940 111 A HA -0.297 4.026 4.320 0.005 0.000 0.219 111 A C 1.939 179.593 177.584 0.117 0.000 1.176 111 A CA 2.004 54.130 52.037 0.148 0.000 0.631 111 A CB -0.897 18.224 19.000 0.201 0.000 0.814 111 A HN 0.751 nan 8.150 nan 0.000 0.446 112 W N 0.680 122.029 121.300 0.081 0.000 2.358 112 W HA -0.183 4.480 4.660 0.005 0.000 0.303 112 W C 2.227 178.740 176.519 -0.010 0.000 1.208 112 W CA 1.977 59.337 57.345 0.025 0.000 1.274 112 W CB -0.126 29.363 29.460 0.049 0.000 1.138 112 W HN 0.263 nan 8.180 nan 0.000 0.515 113 R N 0.193 120.710 120.500 0.028 0.000 2.081 113 R HA -0.158 4.184 4.340 0.005 0.000 0.235 113 R C 1.966 178.116 176.300 -0.249 0.000 1.131 113 R CA 1.938 57.945 56.100 -0.154 0.000 0.960 113 R CB -0.803 29.519 30.300 0.037 0.000 0.856 113 R HN 0.156 nan 8.270 nan 0.000 0.436 114 N N 0.242 118.834 118.700 -0.179 0.000 2.106 114 N HA -0.111 4.631 4.740 0.005 0.000 0.188 114 N C 1.319 176.635 175.510 -0.323 0.000 1.029 114 N CA 1.290 54.212 53.050 -0.212 0.000 0.848 114 N CB -0.028 38.356 38.487 -0.172 0.000 1.007 114 N HN 0.241 nan 8.380 nan 0.000 0.423 115 R N -0.912 119.339 120.500 -0.416 0.000 2.335 115 R HA 0.352 4.695 4.340 0.005 0.000 0.210 115 R C 1.017 177.067 176.300 -0.417 0.000 0.892 115 R CA 0.196 55.970 56.100 -0.544 0.000 1.048 115 R CB -0.241 29.409 30.300 -1.084 0.000 1.067 115 R HN 0.256 nan 8.270 nan 0.000 0.524 116 c N 0.364 118.633 118.600 -0.550 0.000 2.544 116 c HA 0.157 4.730 4.570 0.005 0.000 0.475 116 c C 1.247 174.886 174.090 -0.752 0.000 1.360 116 c CA -0.357 55.619 56.329 -0.589 0.000 2.555 116 c CB -0.089 41.995 42.510 -0.710 0.000 3.012 116 c HN 0.455 nan 8.230 nan 0.000 0.552 117 Q N 2.138 121.157 119.800 -1.301 0.000 2.304 117 Q HA -0.024 4.319 4.340 0.005 0.000 0.301 117 Q C 0.013 175.760 176.000 -0.422 0.000 1.063 117 Q CA 1.093 56.275 55.803 -1.035 0.000 0.947 117 Q CB -0.187 27.924 28.738 -1.046 0.000 1.201 117 Q HN 0.665 nan 8.270 nan 0.000 0.389 118 N N 1.444 120.010 118.700 -0.223 0.000 2.714 118 N HA -0.244 4.499 4.740 0.005 0.000 0.250 118 N C -1.109 174.346 175.510 -0.091 0.000 1.117 118 N CA 0.881 53.865 53.050 -0.110 0.000 0.719 118 N CB -0.489 37.940 38.487 -0.097 0.000 1.081 118 N HN 0.584 nan 8.380 nan 0.000 0.557 119 R N -0.112 120.334 120.500 -0.090 0.000 2.912 119 R HA 0.315 4.658 4.340 0.005 0.000 0.262 119 R C -0.906 175.405 176.300 0.019 0.000 1.057 119 R CA -0.926 55.150 56.100 -0.040 0.000 0.981 119 R CB 0.784 31.055 30.300 -0.049 0.000 1.201 119 R HN -0.056 nan 8.270 nan 0.000 0.484 120 D N 1.878 122.301 120.400 0.038 0.000 2.374 120 D HA 0.063 4.706 4.640 0.005 0.000 0.240 120 D C 0.726 177.095 176.300 0.116 0.000 1.229 120 D CA -0.125 53.910 54.000 0.059 0.000 0.895 120 D CB 1.009 41.828 40.800 0.032 0.000 1.046 120 D HN 0.392 nan 8.370 nan 0.000 0.498 121 V N 1.886 121.902 119.914 0.171 0.000 3.542 121 V HA 0.213 4.336 4.120 0.005 0.000 0.296 121 V C 1.911 178.179 176.094 0.291 0.000 1.364 121 V CA -0.128 62.376 62.300 0.341 0.000 1.118 121 V CB -0.386 31.649 31.823 0.353 0.000 0.972 121 V HN 0.293 nan 8.190 nan 0.000 0.430 122 R N 1.906 122.491 120.500 0.142 0.000 2.103 122 R HA -0.233 4.110 4.340 0.005 0.000 0.242 122 R C 2.433 178.772 176.300 0.066 0.000 1.142 122 R CA 2.236 58.397 56.100 0.101 0.000 0.960 122 R CB -0.459 29.875 30.300 0.056 0.000 0.858 122 R HN 0.877 nan 8.270 nan 0.000 0.439 123 Q N -0.049 119.735 119.800 -0.026 0.000 2.197 123 Q HA -0.236 4.107 4.340 0.005 0.000 0.207 123 Q C 1.252 177.170 176.000 -0.138 0.000 0.984 123 Q CA 1.823 57.546 55.803 -0.133 0.000 0.869 123 Q CB -0.511 28.067 28.738 -0.266 0.000 0.906 123 Q HN 0.449 nan 8.270 nan 0.000 0.426 124 Y N 0.454 120.807 120.300 0.089 0.000 2.352 124 Y HA 0.050 4.602 4.550 0.004 0.000 0.292 124 Y C 2.190 178.135 175.900 0.075 0.000 1.136 124 Y CA 1.057 59.220 58.100 0.105 0.000 1.227 124 Y CB 0.087 38.634 38.460 0.145 0.000 0.991 124 Y HN 0.350 nan 8.280 nan 0.000 0.545 125 A N -1.269 121.665 122.820 0.190 0.000 2.508 125 A HA 0.196 4.519 4.320 0.005 0.000 0.250 125 A C 0.390 178.016 177.584 0.069 0.000 1.208 125 A CA -0.277 51.830 52.037 0.117 0.000 0.960 125 A CB -0.035 19.042 19.000 0.128 0.000 1.099 125 A HN 0.166 nan 8.150 nan 0.000 0.542 126 Q N -0.164 119.669 119.800 0.055 0.000 2.313 126 Q HA 0.443 4.786 4.340 0.005 0.000 0.266 126 Q C 1.130 177.143 176.000 0.021 0.000 0.989 126 Q CA 1.471 57.294 55.803 0.032 0.000 0.890 126 Q CB 0.527 29.276 28.738 0.018 0.000 1.200 126 Q HN 1.067 nan 8.270 nan 0.000 0.396 127 G N 2.157 110.968 108.800 0.018 0.000 2.143 127 G HA2 -0.284 3.679 3.960 0.005 0.000 0.249 127 G HA3 -0.284 3.679 3.960 0.005 0.000 0.249 127 G C 0.575 175.482 174.900 0.011 0.000 0.981 127 G CA 0.235 45.342 45.100 0.012 0.000 0.665 127 G HN 0.701 nan 8.290 nan 0.000 0.528 128 c N 0.162 118.771 118.600 0.014 0.000 2.791 128 c HA 0.581 5.154 4.570 0.005 0.000 0.270 128 c C 2.265 176.361 174.090 0.009 0.000 1.257 128 c CA 0.579 56.913 56.329 0.009 0.000 1.699 128 c CB -0.734 41.780 42.510 0.007 0.000 1.904 128 c HN 2.062 nan 8.230 nan 0.000 0.603 129 G N 1.253 110.061 108.800 0.013 0.000 2.137 129 G HA2 -0.168 3.795 3.960 0.005 0.000 0.237 129 G HA3 -0.168 3.795 3.960 0.005 0.000 0.237 129 G C 0.039 174.948 174.900 0.014 0.000 1.002 129 G CA 0.615 45.722 45.100 0.012 0.000 0.702 129 G HN 0.889 nan 8.290 nan 0.000 0.515 130 V N 0.000 119.926 119.914 0.019 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556