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 1wqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNFNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS 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 0.000 176.592 176.600 -0.013 0.000 0.988 1 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 1 K CB 0.000 32.386 32.500 -0.190 0.000 1.064 2 V N 5.108 125.002 119.914 -0.033 0.000 2.311 2 V HA 0.393 4.515 4.120 0.004 0.000 0.275 2 V C -0.281 175.839 176.094 0.044 0.000 1.022 2 V CA -0.577 61.760 62.300 0.062 0.000 0.830 2 V CB 0.135 31.986 31.823 0.046 0.000 1.012 2 V HN 0.564 nan 8.190 nan 0.000 0.452 3 F N 2.571 122.532 119.950 0.018 0.000 2.496 3 F HA 0.238 4.767 4.527 0.003 0.000 0.344 3 F C 1.235 177.008 175.800 -0.044 0.000 1.155 3 F CA 0.176 58.150 58.000 -0.044 0.000 1.302 3 F CB 0.590 39.516 39.000 -0.124 0.000 1.159 3 F HN 0.446 nan 8.300 nan 0.000 0.595 4 E N 1.928 122.192 120.200 0.106 0.000 2.283 4 E HA 0.179 4.532 4.350 0.004 0.000 0.271 4 E C 0.932 177.481 176.600 -0.085 0.000 1.031 4 E CA -0.633 55.790 56.400 0.039 0.000 0.868 4 E CB 1.405 31.115 29.700 0.017 0.000 1.094 4 E HN 0.568 nan 8.360 nan 0.000 0.401 5 R N 1.452 121.873 120.500 -0.132 0.000 2.154 5 R HA -0.247 4.096 4.340 0.004 0.000 0.236 5 R C 1.911 178.102 176.300 -0.182 0.000 1.121 5 R CA 2.583 58.521 56.100 -0.270 0.000 0.915 5 R CB -0.538 29.749 30.300 -0.022 0.000 0.856 5 R HN 0.669 nan 8.270 nan 0.000 0.431 6 c N 0.466 119.027 118.600 -0.065 0.000 2.422 6 c HA -0.055 4.518 4.570 0.004 0.000 0.279 6 c C 2.569 176.645 174.090 -0.024 0.000 1.305 6 c CA 0.863 57.172 56.329 -0.034 0.000 1.757 6 c CB -0.981 41.525 42.510 -0.008 0.000 1.962 6 c HN 0.678 nan 8.230 nan 0.000 0.499 7 E N 0.749 120.950 120.200 0.002 0.000 2.058 7 E HA -0.254 4.098 4.350 0.004 0.000 0.194 7 E C 2.059 178.711 176.600 0.087 0.000 0.997 7 E CA 1.260 57.699 56.400 0.066 0.000 0.801 7 E CB -0.217 29.545 29.700 0.103 0.000 0.746 7 E HN 0.515 nan 8.360 nan 0.000 0.450 8 L N 0.956 122.182 121.223 0.005 0.000 2.046 8 L HA -0.072 4.271 4.340 0.004 0.000 0.208 8 L C 2.333 179.077 176.870 -0.209 0.000 1.077 8 L CA 2.196 56.875 54.840 -0.268 0.000 0.747 8 L CB -0.795 40.923 42.059 -0.568 0.000 0.896 8 L HN 0.198 nan 8.230 nan 0.000 0.432 9 A N -0.305 122.431 122.820 -0.140 0.000 1.883 9 A HA -0.245 4.077 4.320 0.004 0.000 0.217 9 A C 2.435 179.994 177.584 -0.043 0.000 1.186 9 A CA 1.992 53.989 52.037 -0.067 0.000 0.624 9 A CB -0.586 18.400 19.000 -0.024 0.000 0.822 9 A HN 0.521 nan 8.150 nan 0.000 0.444 10 R N -1.161 119.322 120.500 -0.029 0.000 2.092 10 R HA -0.073 4.270 4.340 0.004 0.000 0.231 10 R C 2.266 178.553 176.300 -0.022 0.000 1.119 10 R CA 1.703 57.796 56.100 -0.013 0.000 0.970 10 R CB -0.678 29.623 30.300 0.002 0.000 0.864 10 R HN 0.548 nan 8.270 nan 0.000 0.440 11 T N 1.733 116.269 114.554 -0.031 0.000 2.708 11 T HA -0.071 4.282 4.350 0.004 0.000 0.266 11 T C 1.908 176.556 174.700 -0.087 0.000 1.037 11 T CA 0.999 63.076 62.100 -0.039 0.000 1.146 11 T CB -0.133 68.723 68.868 -0.019 0.000 0.865 11 T HN 0.125 nan 8.240 nan 0.000 0.435 12 L N 0.645 121.792 121.223 -0.126 0.000 2.083 12 L HA -0.091 4.252 4.340 0.004 0.000 0.209 12 L C 2.706 179.509 176.870 -0.111 0.000 1.083 12 L CA 1.332 56.083 54.840 -0.148 0.000 0.752 12 L CB -0.480 41.491 42.059 -0.148 0.000 0.899 12 L HN 0.219 nan 8.230 nan 0.000 0.433 13 K N 0.481 120.845 120.400 -0.059 0.000 2.057 13 K HA -0.224 4.099 4.320 0.004 0.000 0.207 13 K C 2.333 178.914 176.600 -0.031 0.000 1.049 13 K CA 1.321 57.591 56.287 -0.027 0.000 0.931 13 K CB -0.005 32.494 32.500 -0.002 0.000 0.714 13 K HN 0.089 nan 8.250 nan 0.000 0.440 14 R N 0.435 120.914 120.500 -0.035 0.000 2.148 14 R HA -0.022 4.321 4.340 0.004 0.000 0.227 14 R C 1.709 177.982 176.300 -0.044 0.000 1.103 14 R CA 0.911 56.994 56.100 -0.028 0.000 0.983 14 R CB -0.005 30.283 30.300 -0.020 0.000 0.874 14 R HN 0.213 nan 8.270 nan 0.000 0.451 15 L N -0.229 120.949 121.223 -0.074 0.000 2.591 15 L HA 0.223 4.566 4.340 0.004 0.000 0.228 15 L C 0.829 177.625 176.870 -0.124 0.000 1.133 15 L CA 0.405 55.184 54.840 -0.102 0.000 0.880 15 L CB 0.355 42.333 42.059 -0.136 0.000 1.033 15 L HN 0.485 nan 8.230 nan 0.000 0.450 16 G N -0.114 108.634 108.800 -0.086 0.000 2.212 16 G HA2 -0.269 3.693 3.960 0.004 0.000 0.255 16 G HA3 -0.269 3.693 3.960 0.004 0.000 0.255 16 G C 0.701 175.560 174.900 -0.068 0.000 1.062 16 G CA 0.143 45.213 45.100 -0.050 0.000 0.815 16 G HN 0.125 nan 8.290 nan 0.000 0.497 17 M N -0.100 119.416 119.600 -0.139 0.000 2.476 17 M HA 0.138 4.621 4.480 0.004 0.000 0.262 17 M C 0.926 177.292 176.300 0.111 0.000 1.111 17 M CA 0.181 55.351 55.300 -0.217 0.000 1.127 17 M CB -0.458 31.778 32.600 -0.606 0.000 1.376 17 M HN 0.292 nan 8.290 nan 0.000 0.465 18 D N 1.266 121.732 120.400 0.110 0.000 2.349 18 D HA 0.293 4.935 4.640 0.004 0.000 0.266 18 D C 1.161 177.570 176.300 0.180 0.000 1.293 18 D CA 1.301 55.402 54.000 0.169 0.000 0.926 18 D CB 0.067 40.929 40.800 0.103 0.000 1.090 18 D HN 0.578 nan 8.370 nan 0.000 0.502 19 G N 3.594 112.525 108.800 0.219 0.000 2.143 19 G HA2 -0.328 3.635 3.960 0.004 0.000 0.249 19 G HA3 -0.328 3.635 3.960 0.004 0.000 0.249 19 G C 0.213 175.211 174.900 0.162 0.000 0.981 19 G CA 0.094 45.282 45.100 0.147 0.000 0.665 19 G HN 0.588 nan 8.290 nan 0.000 0.528 20 Y N 2.338 122.747 120.300 0.182 0.000 2.605 20 Y HA 0.377 4.929 4.550 0.004 0.000 0.336 20 Y C 1.508 177.488 175.900 0.135 0.000 1.111 20 Y CA 0.344 58.538 58.100 0.156 0.000 1.422 20 Y CB 0.345 38.910 38.460 0.175 0.000 1.193 20 Y HN 0.340 nan 8.280 nan 0.000 0.526 21 R N 3.993 124.212 120.500 -0.468 0.000 3.641 21 R HA -0.209 4.134 4.340 0.004 0.000 0.286 21 R C 1.005 177.220 176.300 -0.142 0.000 1.153 21 R CA 0.964 56.873 56.100 -0.318 0.000 0.775 21 R CB -2.216 27.924 30.300 -0.266 0.000 1.215 21 R HN 1.422 nan 8.270 nan 0.000 0.474 22 G N -0.569 108.175 108.800 -0.093 0.000 2.159 22 G HA2 -0.327 3.636 3.960 0.004 0.000 0.256 22 G HA3 -0.327 3.636 3.960 0.004 0.000 0.256 22 G C 0.247 175.108 174.900 -0.065 0.000 0.977 22 G CA 0.313 45.375 45.100 -0.064 0.000 0.652 22 G HN 0.401 nan 8.290 nan 0.000 0.531 23 I N 2.635 123.172 120.570 -0.055 0.000 2.304 23 I HA 0.403 4.575 4.170 0.004 0.000 0.291 23 I C 1.179 177.285 176.117 -0.019 0.000 1.018 23 I CA -0.208 60.990 61.300 -0.171 0.000 1.260 23 I CB 1.443 39.140 38.000 -0.505 0.000 1.390 23 I HN 0.317 nan 8.210 nan 0.000 0.475 24 S N 5.644 121.331 115.700 -0.021 0.000 2.579 24 S HA 0.077 4.550 4.470 0.004 0.000 0.275 24 S C 1.031 175.730 174.600 0.166 0.000 1.345 24 S CA -0.663 57.587 58.200 0.083 0.000 1.031 24 S CB 1.150 64.393 63.200 0.072 0.000 0.892 24 S HN 0.623 nan 8.310 nan 0.000 0.529 25 L N 2.721 124.084 121.223 0.234 0.000 2.043 25 L HA -0.037 4.306 4.340 0.004 0.000 0.212 25 L C 2.643 179.656 176.870 0.237 0.000 1.075 25 L CA 2.526 57.538 54.840 0.288 0.000 0.752 25 L CB -1.623 40.540 42.059 0.173 0.000 0.891 25 L HN 0.968 nan 8.230 nan 0.000 0.432 26 A N -0.718 122.208 122.820 0.177 0.000 1.978 26 A HA -0.241 4.082 4.320 0.004 0.000 0.220 26 A C 2.136 179.806 177.584 0.143 0.000 1.170 26 A CA 1.952 54.102 52.037 0.188 0.000 0.636 26 A CB -0.777 18.343 19.000 0.199 0.000 0.810 26 A HN 0.664 nan 8.150 nan 0.000 0.448 27 N N -1.287 117.472 118.700 0.097 0.000 2.216 27 N HA -0.145 4.597 4.740 0.004 0.000 0.183 27 N C 1.590 177.089 175.510 -0.019 0.000 1.017 27 N CA 1.271 54.361 53.050 0.066 0.000 0.861 27 N CB -0.325 38.148 38.487 -0.024 0.000 0.986 27 N HN 0.785 nan 8.380 nan 0.000 0.428 28 W N 1.053 122.344 121.300 -0.015 0.000 2.388 28 W HA 0.043 4.705 4.660 0.003 0.000 0.294 28 W C 2.374 178.893 176.519 -0.001 0.000 1.212 28 W CA 0.094 57.393 57.345 -0.076 0.000 1.271 28 W CB -0.094 29.313 29.460 -0.088 0.000 1.126 28 W HN -0.010 nan 8.180 nan 0.000 0.535 29 M N -0.819 118.914 119.600 0.222 0.000 2.132 29 M HA -0.183 4.300 4.480 0.004 0.000 0.263 29 M C 2.210 178.468 176.300 -0.070 0.000 1.065 29 M CA 1.185 56.564 55.300 0.132 0.000 1.122 29 M CB -1.897 30.794 32.600 0.151 0.000 1.365 29 M HN 0.188 nan 8.290 nan 0.000 0.411 30 c N 0.608 118.990 118.600 -0.363 0.000 2.429 30 c HA -0.154 4.419 4.570 0.004 0.000 0.277 30 c C 2.809 176.842 174.090 -0.095 0.000 1.262 30 c CA 0.816 56.730 56.329 -0.693 0.000 1.733 30 c CB -1.242 40.955 42.510 -0.521 0.000 2.010 30 c HN 0.517 nan 8.230 nan 0.000 0.483 31 L N 2.071 123.323 121.223 0.048 0.000 1.994 31 L HA 0.055 4.397 4.340 0.004 0.000 0.208 31 L C 2.682 179.596 176.870 0.073 0.000 1.071 31 L CA 2.687 57.575 54.840 0.079 0.000 0.745 31 L CB -1.038 40.972 42.059 -0.082 0.000 0.892 31 L HN 0.340 nan 8.230 nan 0.000 0.431 32 A N -0.478 122.430 122.820 0.147 0.000 1.940 32 A HA -0.272 4.051 4.320 0.004 0.000 0.219 32 A C 2.316 179.852 177.584 -0.081 0.000 1.176 32 A CA 2.033 54.128 52.037 0.097 0.000 0.631 32 A CB -0.666 18.426 19.000 0.153 0.000 0.814 32 A HN 0.506 nan 8.150 nan 0.000 0.446 33 K N -0.737 119.540 120.400 -0.205 0.000 2.009 33 K HA -0.181 4.142 4.320 0.004 0.000 0.210 33 K C 1.547 177.755 176.600 -0.653 0.000 1.049 33 K CA 2.025 57.880 56.287 -0.719 0.000 0.929 33 K CB -0.666 31.447 32.500 -0.644 0.000 0.714 33 K HN 0.626 nan 8.250 nan 0.000 0.440 34 W N 1.020 122.237 121.300 -0.139 0.000 2.584 34 W HA 0.073 4.734 4.660 0.002 0.000 0.264 34 W C 2.022 178.514 176.519 -0.044 0.000 1.264 34 W CA 0.176 57.475 57.345 -0.077 0.000 1.306 34 W CB 0.280 29.710 29.460 -0.050 0.000 1.110 34 W HN 0.119 nan 8.180 nan 0.000 0.606 35 E N -0.356 119.912 120.200 0.113 0.000 2.060 35 E HA -0.091 4.261 4.350 0.004 0.000 0.189 35 E C 1.973 178.599 176.600 0.044 0.000 0.974 35 E CA 1.785 58.247 56.400 0.104 0.000 0.808 35 E CB -0.445 29.310 29.700 0.092 0.000 0.768 35 E HN 0.298 nan 8.360 nan 0.000 0.453 36 S N -2.232 113.445 115.700 -0.038 0.000 2.728 36 S HA 0.326 4.798 4.470 0.004 0.000 0.257 36 S C 1.262 175.790 174.600 -0.120 0.000 1.060 36 S CA 0.458 58.629 58.200 -0.049 0.000 1.126 36 S CB 1.083 64.265 63.200 -0.030 0.000 1.099 36 S HN 0.248 nan 8.310 nan 0.000 0.617 37 G N 1.399 110.034 108.800 -0.275 0.000 2.198 37 G HA2 -0.278 3.684 3.960 0.004 0.000 0.257 37 G HA3 -0.278 3.684 3.960 0.004 0.000 0.257 37 G C 0.219 174.938 174.900 -0.303 0.000 1.042 37 G CA 0.003 44.848 45.100 -0.425 0.000 0.791 37 G HN 0.895 nan 8.290 nan 0.000 0.502 38 Y N -3.071 117.182 120.300 -0.079 0.000 4.272 38 Y HA -0.192 4.361 4.550 0.005 0.000 0.232 38 Y C 0.804 176.726 175.900 0.036 0.000 1.149 38 Y CA 0.428 58.500 58.100 -0.046 0.000 1.961 38 Y CB -2.234 36.237 38.460 0.018 0.000 1.611 38 Y HN 0.706 nan 8.280 nan 0.000 0.682 39 N N 0.744 119.504 118.700 0.100 0.000 2.444 39 N HA 0.313 5.055 4.740 0.004 0.000 0.262 39 N C 0.998 176.545 175.510 0.062 0.000 0.974 39 N CA 0.352 53.454 53.050 0.087 0.000 0.933 39 N CB 1.224 39.735 38.487 0.040 0.000 1.137 39 N HN 0.226 nan 8.380 nan 0.000 0.498 40 T N 1.109 115.719 114.554 0.093 0.000 2.995 40 T HA -0.108 4.245 4.350 0.004 0.000 0.269 40 T C 1.254 175.995 174.700 0.068 0.000 1.091 40 T CA 0.843 62.984 62.100 0.068 0.000 1.128 40 T CB -0.085 68.849 68.868 0.110 0.000 0.891 40 T HN 0.667 nan 8.240 nan 0.000 0.492 41 R N 1.375 121.913 120.500 0.063 0.000 2.359 41 R HA 0.649 4.991 4.340 0.004 0.000 0.231 41 R C 0.718 177.058 176.300 0.068 0.000 0.913 41 R CA -0.009 56.133 56.100 0.069 0.000 1.075 41 R CB -0.319 30.013 30.300 0.053 0.000 1.087 41 R HN 0.294 nan 8.270 nan 0.000 0.515 42 A N 1.386 124.241 122.820 0.057 0.000 2.488 42 A HA 0.367 4.689 4.320 0.004 0.000 0.249 42 A C 0.110 177.719 177.584 0.041 0.000 1.083 42 A CA 0.311 52.374 52.037 0.043 0.000 0.768 42 A CB 0.099 19.119 19.000 0.033 0.000 1.017 42 A HN 0.522 nan 8.150 nan 0.000 0.496 43 T N 0.053 114.610 114.554 0.006 0.000 2.893 43 T HA 0.650 5.003 4.350 0.004 0.000 0.293 43 T C -0.871 173.798 174.700 -0.052 0.000 1.027 43 T CA -0.864 61.189 62.100 -0.079 0.000 0.988 43 T CB 1.477 70.277 68.868 -0.112 0.000 1.043 43 T HN 0.519 nan 8.240 nan 0.000 0.461 44 N N 0.985 119.636 118.700 -0.083 0.000 2.558 44 N HA 0.471 5.214 4.740 0.004 0.000 0.285 44 N C -1.773 173.747 175.510 0.016 0.000 1.112 44 N CA -0.614 52.434 53.050 -0.003 0.000 0.857 44 N CB 1.067 39.564 38.487 0.017 0.000 1.376 44 N HN 0.667 nan 8.380 nan 0.000 0.526 45 F N 2.801 122.707 119.950 -0.073 0.000 2.456 45 F HA 0.399 4.928 4.527 0.003 0.000 0.358 45 F C -0.143 175.646 175.800 -0.018 0.000 1.095 45 F CA -0.489 57.479 58.000 -0.053 0.000 1.216 45 F CB 0.540 39.518 39.000 -0.037 0.000 1.125 45 F HN 0.385 nan 8.300 nan 0.000 0.549 46 N N 6.298 124.539 118.700 -0.765 0.000 2.589 46 N HA 0.247 4.990 4.740 0.004 0.000 0.232 46 N C 0.741 175.678 175.510 -0.955 0.000 1.015 46 N CA 0.234 52.929 53.050 -0.591 0.000 0.931 46 N CB 1.558 39.857 38.487 -0.312 0.000 1.150 46 N HN 0.821 nan 8.380 nan 0.000 0.512 47 A N 2.197 124.587 122.820 -0.716 0.000 1.986 47 A HA -0.134 4.189 4.320 0.004 0.000 0.220 47 A C 2.108 179.563 177.584 -0.214 0.000 1.171 47 A CA 2.052 53.860 52.037 -0.382 0.000 0.640 47 A CB -0.714 18.290 19.000 0.007 0.000 0.811 47 A HN 0.611 nan 8.150 nan 0.000 0.451 48 G N 0.264 108.954 108.800 -0.184 0.000 2.440 48 G HA2 -0.239 3.724 3.960 0.004 0.000 0.218 48 G HA3 -0.239 3.724 3.960 0.004 0.000 0.218 48 G C 1.069 175.911 174.900 -0.097 0.000 1.154 48 G CA 1.499 46.538 45.100 -0.102 0.000 0.767 48 G HN 0.728 nan 8.290 nan 0.000 0.552 49 D N -1.829 118.483 120.400 -0.146 0.000 2.503 49 D HA 0.066 4.709 4.640 0.004 0.000 0.218 49 D C 1.042 177.278 176.300 -0.106 0.000 1.183 49 D CA -0.436 53.504 54.000 -0.100 0.000 0.827 49 D CB -0.181 40.572 40.800 -0.078 0.000 1.034 49 D HN 0.278 nan 8.370 nan 0.000 0.510 50 R N -0.025 120.361 120.500 -0.189 0.000 3.878 50 R HA -0.144 4.198 4.340 0.004 0.000 0.330 50 R C -0.054 176.258 176.300 0.019 0.000 1.186 50 R CA 1.011 57.080 56.100 -0.052 0.000 0.885 50 R CB -2.700 27.679 30.300 0.131 0.000 1.377 50 R HN 0.494 nan 8.270 nan 0.000 0.523 51 S N -0.976 114.645 115.700 -0.132 0.000 2.690 51 S HA 0.718 5.191 4.470 0.004 0.000 0.291 51 S C 0.136 174.728 174.600 -0.013 0.000 1.138 51 S CA -0.548 57.643 58.200 -0.015 0.000 1.013 51 S CB 2.697 65.871 63.200 -0.044 0.000 1.053 51 S HN 0.097 nan 8.310 nan 0.000 0.539 52 T N 1.533 116.144 114.554 0.095 0.000 2.893 52 T HA 0.475 4.827 4.350 0.004 0.000 0.293 52 T C -1.642 173.009 174.700 -0.081 0.000 1.027 52 T CA -0.711 61.372 62.100 -0.027 0.000 0.988 52 T CB 1.379 70.161 68.868 -0.142 0.000 1.043 52 T HN 0.624 nan 8.240 nan 0.000 0.461 53 D N 1.773 122.093 120.400 -0.134 0.000 2.198 53 D HA 0.366 5.008 4.640 0.004 0.000 0.245 53 D C -0.886 175.336 176.300 -0.129 0.000 1.079 53 D CA 0.037 54.050 54.000 0.022 0.000 0.854 53 D CB 1.010 41.866 40.800 0.093 0.000 1.148 53 D HN 0.423 nan 8.370 nan 0.000 0.456 54 Y N 0.441 120.848 120.300 0.178 0.000 2.393 54 Y HA 0.489 5.042 4.550 0.005 0.000 0.341 54 Y C 1.209 177.190 175.900 0.136 0.000 0.988 54 Y CA -0.366 57.821 58.100 0.146 0.000 1.078 54 Y CB 2.050 40.592 38.460 0.137 0.000 1.203 54 Y HN 0.638 nan 8.280 nan 0.000 0.453 55 G N 2.089 111.033 108.800 0.241 0.000 2.698 55 G HA2 -0.319 3.644 3.960 0.004 0.000 0.233 55 G HA3 -0.319 3.644 3.960 0.004 0.000 0.233 55 G C 0.735 175.659 174.900 0.040 0.000 1.352 55 G CA 0.030 45.209 45.100 0.132 0.000 0.879 55 G HN 0.870 nan 8.290 nan 0.000 0.567 56 I N -1.006 119.503 120.570 -0.101 0.000 2.335 56 I HA -0.056 4.116 4.170 0.004 0.000 0.251 56 I C 1.981 177.882 176.117 -0.360 0.000 1.129 56 I CA 1.943 63.064 61.300 -0.298 0.000 1.402 56 I CB -0.144 37.537 38.000 -0.532 0.000 1.069 56 I HN 0.377 nan 8.210 nan 0.000 0.424 57 F N 0.570 120.546 119.950 0.044 0.000 2.695 57 F HA 0.225 4.755 4.527 0.005 0.000 0.303 57 F C 0.747 176.659 175.800 0.187 0.000 1.091 57 F CA -0.497 57.508 58.000 0.007 0.000 1.300 57 F CB -0.243 38.758 39.000 0.003 0.000 1.071 57 F HN -0.003 nan 8.300 nan 0.000 0.578 58 Q N 1.073 121.067 119.800 0.323 0.000 2.443 58 Q HA -0.212 4.131 4.340 0.004 0.000 0.337 58 Q C -0.208 176.076 176.000 0.474 0.000 1.401 58 Q CA 0.584 56.590 55.803 0.339 0.000 0.943 58 Q CB -1.831 27.076 28.738 0.281 0.000 1.177 58 Q HN 0.457 nan 8.270 nan 0.000 0.394 59 I N 1.103 121.958 120.570 0.475 0.000 2.471 59 I HA 0.065 4.238 4.170 0.004 0.000 0.286 59 I C 1.303 177.698 176.117 0.464 0.000 1.079 59 I CA -0.038 61.533 61.300 0.452 0.000 1.398 59 I CB 0.554 38.783 38.000 0.381 0.000 1.403 59 I HN 0.155 nan 8.210 nan 0.000 0.530 60 N N 4.026 123.018 118.700 0.485 0.000 2.497 60 N HA -0.012 4.731 4.740 0.004 0.000 0.271 60 N C 1.051 176.799 175.510 0.396 0.000 1.142 60 N CA -0.042 53.265 53.050 0.428 0.000 0.965 60 N CB 1.215 39.933 38.487 0.385 0.000 1.077 60 N HN 0.711 nan 8.380 nan 0.000 0.462 61 S N 3.375 119.263 115.700 0.313 0.000 2.515 61 S HA -0.098 4.374 4.470 0.004 0.000 0.231 61 S C 1.701 176.296 174.600 -0.008 0.000 0.987 61 S CA 0.385 58.709 58.200 0.208 0.000 0.936 61 S CB 0.008 63.398 63.200 0.317 0.000 0.766 61 S HN 0.697 nan 8.310 nan 0.000 0.528 62 R N -0.176 120.230 120.500 -0.157 0.000 2.115 62 R HA -0.009 4.334 4.340 0.004 0.000 0.226 62 R C 1.019 176.857 176.300 -0.770 0.000 1.100 62 R CA 1.459 57.245 56.100 -0.523 0.000 0.980 62 R CB -0.087 29.730 30.300 -0.806 0.000 0.875 62 R HN 0.624 nan 8.270 nan 0.000 0.445 63 Y N -3.499 116.609 120.300 -0.320 0.000 2.652 63 Y HA 0.168 4.721 4.550 0.004 0.000 0.275 63 Y C 1.251 176.675 175.900 -0.793 0.000 1.133 63 Y CA -0.525 57.155 58.100 -0.701 0.000 1.246 63 Y CB -0.167 37.580 38.460 -1.188 0.000 1.334 63 Y HN -0.007 nan 8.280 nan 0.000 0.493 64 W N 0.348 121.723 121.300 0.124 0.000 2.588 64 W HA 0.269 4.931 4.660 0.004 0.000 0.277 64 W C 0.607 177.125 176.519 -0.001 0.000 1.221 64 W CA 0.119 57.491 57.345 0.045 0.000 1.355 64 W CB 0.010 29.511 29.460 0.069 0.000 1.083 64 W HN 0.022 nan 8.180 nan 0.000 0.581 65 c N -0.421 118.284 118.600 0.175 0.000 2.971 65 c HA 0.684 5.256 4.570 0.004 0.000 0.310 65 c C -0.587 173.507 174.090 0.006 0.000 1.285 65 c CA -1.356 55.013 56.329 0.068 0.000 1.593 65 c CB 1.017 43.548 42.510 0.036 0.000 2.076 65 c HN 0.178 nan 8.230 nan 0.000 0.472 66 N N 0.822 119.508 118.700 -0.024 0.000 2.424 66 N HA 0.478 5.221 4.740 0.004 0.000 0.271 66 N C -0.008 175.472 175.510 -0.050 0.000 0.985 66 N CA -0.106 52.930 53.050 -0.024 0.000 0.921 66 N CB 1.106 39.590 38.487 -0.006 0.000 1.149 66 N HN 0.864 nan 8.380 nan 0.000 0.492 67 D N 2.088 122.479 120.400 -0.016 0.000 2.469 67 D HA 0.198 4.840 4.640 0.004 0.000 0.213 67 D C 1.189 177.509 176.300 0.034 0.000 1.135 67 D CA 0.301 54.302 54.000 0.002 0.000 0.834 67 D CB -0.315 40.534 40.800 0.081 0.000 1.009 67 D HN 0.685 nan 8.370 nan 0.000 0.507 68 G N 2.032 110.846 108.800 0.023 0.000 2.302 68 G HA2 -0.457 3.505 3.960 0.004 0.000 0.263 68 G HA3 -0.457 3.505 3.960 0.004 0.000 0.263 68 G C 1.077 175.996 174.900 0.031 0.000 0.995 68 G CA 1.002 46.115 45.100 0.022 0.000 0.622 68 G HN 0.618 nan 8.290 nan 0.000 0.538 69 K N -0.109 120.323 120.400 0.053 0.000 2.358 69 K HA 0.317 4.639 4.320 0.004 0.000 0.197 69 K C 0.272 176.915 176.600 0.071 0.000 1.025 69 K CA 0.589 56.911 56.287 0.058 0.000 1.104 69 K CB 0.308 32.846 32.500 0.065 0.000 0.855 69 K HN 0.231 nan 8.250 nan 0.000 0.531 70 T N 4.216 118.809 114.554 0.065 0.000 2.794 70 T HA 0.242 4.595 4.350 0.004 0.000 0.296 70 T C -2.517 172.183 174.700 -0.000 0.000 0.949 70 T CA -1.328 60.799 62.100 0.045 0.000 1.101 70 T CB 1.210 70.095 68.868 0.028 0.000 0.905 70 T HN 0.045 nan 8.240 nan 0.000 0.516 71 P HA 0.272 nan 4.420 nan 0.000 0.271 71 P C 0.919 178.185 177.300 -0.057 0.000 1.216 71 P CA 0.194 63.281 63.100 -0.021 0.000 0.771 71 P CB 0.361 32.055 31.700 -0.011 0.000 0.864 72 G N 1.997 110.765 108.800 -0.053 0.000 2.341 72 G HA2 -0.101 3.861 3.960 0.004 0.000 0.292 72 G HA3 -0.101 3.861 3.960 0.004 0.000 0.292 72 G C 0.394 175.223 174.900 -0.118 0.000 1.021 72 G CA 0.157 45.215 45.100 -0.071 0.000 0.905 72 G HN 0.825 nan 8.290 nan 0.000 0.508 73 A N -1.206 121.542 122.820 -0.119 0.000 2.293 73 A HA 0.933 5.255 4.320 0.004 0.000 0.302 73 A C 0.655 178.158 177.584 -0.135 0.000 1.119 73 A CA 0.092 52.024 52.037 -0.176 0.000 0.823 73 A CB 1.547 20.459 19.000 -0.147 0.000 1.097 73 A HN 1.807 nan 8.150 nan 0.000 0.491 74 V N -0.750 119.059 119.914 -0.175 0.000 3.177 74 V HA 0.753 4.875 4.120 0.004 0.000 0.319 74 V C -0.256 175.762 176.094 -0.127 0.000 1.125 74 V CA -0.890 61.335 62.300 -0.124 0.000 1.029 74 V CB 1.962 33.713 31.823 -0.120 0.000 1.119 74 V HN 0.818 nan 8.190 nan 0.000 0.452 75 N N 0.097 118.737 118.700 -0.100 0.000 2.752 75 N HA 0.526 5.269 4.740 0.004 0.000 0.260 75 N C 0.535 175.882 175.510 -0.271 0.000 1.562 75 N CA 0.216 53.208 53.050 -0.098 0.000 0.788 75 N CB 0.968 39.452 38.487 -0.006 0.000 1.192 75 N HN 0.991 nan 8.380 nan 0.000 0.503 76 A N 0.234 122.890 122.820 -0.273 0.000 1.933 76 A HA -0.117 4.206 4.320 0.004 0.000 0.218 76 A C 1.928 179.256 177.584 -0.428 0.000 1.175 76 A CA 1.296 53.127 52.037 -0.343 0.000 0.628 76 A CB -0.549 18.348 19.000 -0.171 0.000 0.814 76 A HN 0.645 nan 8.150 nan 0.000 0.444 77 c N -1.680 116.857 118.600 -0.105 0.000 2.522 77 c HA 0.188 4.761 4.570 0.004 0.000 0.271 77 c C 0.606 174.676 174.090 -0.032 0.000 1.425 77 c CA 0.190 56.514 56.329 -0.008 0.000 1.751 77 c CB -2.077 40.512 42.510 0.133 0.000 1.775 77 c HN 0.796 nan 8.230 nan 0.000 0.557 78 H N -0.871 118.252 119.070 0.088 0.000 2.672 78 H HA -0.140 4.419 4.556 0.005 0.000 0.325 78 H C -0.485 174.867 175.328 0.041 0.000 1.158 78 H CA 0.276 56.355 56.048 0.051 0.000 1.134 78 H CB -1.679 28.108 29.762 0.042 0.000 1.553 78 H HN 0.469 nan 8.280 nan 0.000 0.419 79 L N -0.318 120.961 121.223 0.092 0.000 2.424 79 L HA 0.469 4.811 4.340 0.004 0.000 0.258 79 L C 0.254 177.134 176.870 0.017 0.000 0.995 79 L CA -0.966 53.908 54.840 0.057 0.000 0.821 79 L CB 2.204 44.294 42.059 0.051 0.000 1.383 79 L HN 0.224 nan 8.230 nan 0.000 0.410 80 S N -0.501 115.196 115.700 -0.005 0.000 2.565 80 S HA 0.109 4.581 4.470 0.004 0.000 0.274 80 S C 1.028 175.564 174.600 -0.107 0.000 1.309 80 S CA -0.668 57.504 58.200 -0.046 0.000 1.043 80 S CB 1.014 64.194 63.200 -0.034 0.000 0.939 80 S HN 0.710 nan 8.310 nan 0.000 0.504 81 c N 3.417 121.880 118.600 -0.228 0.000 2.419 81 c HA -0.016 4.557 4.570 0.004 0.000 0.283 81 c C 3.003 176.868 174.090 -0.375 0.000 1.373 81 c CA 0.969 57.010 56.329 -0.481 0.000 1.781 81 c CB -1.859 39.960 42.510 -1.152 0.000 1.886 81 c HN 0.992 nan 8.230 nan 0.000 0.520 82 S N 1.036 116.616 115.700 -0.200 0.000 2.400 82 S HA -0.139 4.333 4.470 0.004 0.000 0.232 82 S C 2.046 176.628 174.600 -0.029 0.000 1.025 82 S CA 1.466 59.622 58.200 -0.074 0.000 0.993 82 S CB -0.242 62.937 63.200 -0.034 0.000 0.808 82 S HN 0.648 nan 8.310 nan 0.000 0.478 83 A N 1.088 123.888 122.820 -0.033 0.000 2.024 83 A HA 0.077 4.400 4.320 0.004 0.000 0.220 83 A C 1.852 179.449 177.584 0.022 0.000 1.164 83 A CA 1.189 53.226 52.037 0.001 0.000 0.643 83 A CB -0.586 18.417 19.000 0.006 0.000 0.806 83 A HN 0.611 nan 8.150 nan 0.000 0.451 84 L N -0.838 120.398 121.223 0.023 0.000 2.627 84 L HA 0.182 4.525 4.340 0.004 0.000 0.232 84 L C 0.869 177.801 176.870 0.103 0.000 1.150 84 L CA 0.010 54.895 54.840 0.076 0.000 0.917 84 L CB -0.104 42.029 42.059 0.123 0.000 1.104 84 L HN 0.303 nan 8.230 nan 0.000 0.445 85 L N -0.971 120.302 121.223 0.084 0.000 2.959 85 L HA 0.223 4.565 4.340 0.004 0.000 0.259 85 L C 0.556 177.465 176.870 0.065 0.000 1.185 85 L CA -0.135 54.763 54.840 0.098 0.000 0.998 85 L CB 0.272 42.403 42.059 0.121 0.000 1.337 85 L HN 0.302 nan 8.230 nan 0.000 0.555 86 Q N 0.002 119.833 119.800 0.052 0.000 2.317 86 Q HA 0.052 4.395 4.340 0.004 0.000 0.229 86 Q C 0.068 176.098 176.000 0.050 0.000 0.984 86 Q CA -0.474 55.354 55.803 0.041 0.000 0.911 86 Q CB 1.277 30.035 28.738 0.033 0.000 1.217 86 Q HN -0.005 nan 8.270 nan 0.000 0.501 87 D N 0.198 120.619 120.400 0.035 0.000 2.194 87 D HA -0.090 4.552 4.640 0.004 0.000 0.204 87 D C 0.174 176.521 176.300 0.078 0.000 0.964 87 D CA 0.865 54.884 54.000 0.032 0.000 0.846 87 D CB 0.058 40.843 40.800 -0.025 0.000 0.962 87 D HN 0.345 nan 8.370 nan 0.000 0.490 88 N N 1.351 120.086 118.700 0.057 0.000 2.420 88 N HA 0.005 4.748 4.740 0.004 0.000 0.262 88 N C 0.850 176.400 175.510 0.067 0.000 1.144 88 N CA -0.084 53.006 53.050 0.068 0.000 0.952 88 N CB 0.652 39.160 38.487 0.035 0.000 1.081 88 N HN 0.151 nan 8.380 nan 0.000 0.480 89 I N 1.417 122.035 120.570 0.079 0.000 3.749 89 I HA 0.177 4.350 4.170 0.004 0.000 0.314 89 I C 1.488 177.601 176.117 -0.007 0.000 1.267 89 I CA -0.248 61.060 61.300 0.013 0.000 1.169 89 I CB -0.036 37.915 38.000 -0.082 0.000 1.009 89 I HN 0.323 nan 8.210 nan 0.000 0.444 90 A N 1.974 124.795 122.820 0.001 0.000 1.883 90 A HA -0.225 4.098 4.320 0.004 0.000 0.217 90 A C 1.952 179.527 177.584 -0.015 0.000 1.186 90 A CA 2.283 54.310 52.037 -0.017 0.000 0.624 90 A CB -0.605 18.389 19.000 -0.010 0.000 0.822 90 A HN 0.510 nan 8.150 nan 0.000 0.444 91 D N -0.192 120.212 120.400 0.006 0.000 2.144 91 D HA -0.006 4.636 4.640 0.004 0.000 0.200 91 D C 2.219 178.538 176.300 0.033 0.000 0.978 91 D CA 1.390 55.400 54.000 0.017 0.000 0.833 91 D CB -0.405 40.411 40.800 0.026 0.000 0.961 91 D HN 0.438 nan 8.370 nan 0.000 0.470 92 A N 0.633 123.485 122.820 0.053 0.000 1.930 92 A HA -0.110 4.213 4.320 0.004 0.000 0.217 92 A C 2.507 180.184 177.584 0.155 0.000 1.175 92 A CA 0.946 53.058 52.037 0.124 0.000 0.627 92 A CB -0.604 18.455 19.000 0.098 0.000 0.815 92 A HN 0.137 nan 8.150 nan 0.000 0.443 93 V N -0.330 119.619 119.914 0.058 0.000 2.453 93 V HA -0.186 3.936 4.120 0.004 0.000 0.247 93 V C 3.023 178.990 176.094 -0.211 0.000 1.048 93 V CA 1.739 63.984 62.300 -0.093 0.000 1.049 93 V CB -0.961 30.769 31.823 -0.155 0.000 0.672 93 V HN 0.603 nan 8.190 nan 0.000 0.457 94 A N -1.320 121.424 122.820 -0.127 0.000 1.933 94 A HA -0.280 4.042 4.320 0.004 0.000 0.218 94 A C 2.385 179.914 177.584 -0.093 0.000 1.175 94 A CA 2.051 54.014 52.037 -0.124 0.000 0.628 94 A CB -1.079 17.887 19.000 -0.056 0.000 0.814 94 A HN 0.602 nan 8.150 nan 0.000 0.444 95 c N -0.943 117.634 118.600 -0.038 0.000 2.457 95 c HA 0.238 4.811 4.570 0.004 0.000 0.278 95 c C 3.147 177.180 174.090 -0.096 0.000 1.309 95 c CA 0.900 57.222 56.329 -0.010 0.000 1.735 95 c CB -1.252 41.298 42.510 0.067 0.000 1.992 95 c HN 0.668 nan 8.230 nan 0.000 0.493 96 A N 0.438 123.188 122.820 -0.116 0.000 1.933 96 A HA -0.174 4.149 4.320 0.004 0.000 0.218 96 A C 2.210 179.711 177.584 -0.138 0.000 1.175 96 A CA 1.762 53.705 52.037 -0.158 0.000 0.628 96 A CB -0.562 18.087 19.000 -0.586 0.000 0.814 96 A HN 0.749 nan 8.150 nan 0.000 0.444 97 K N -0.905 119.330 120.400 -0.276 0.000 2.057 97 K HA -0.180 4.143 4.320 0.004 0.000 0.207 97 K C 2.326 178.936 176.600 0.018 0.000 1.049 97 K CA 1.529 57.658 56.287 -0.263 0.000 0.931 97 K CB -0.142 31.980 32.500 -0.629 0.000 0.714 97 K HN 0.358 nan 8.250 nan 0.000 0.440 98 R N 1.411 121.887 120.500 -0.041 0.000 2.073 98 R HA -0.107 4.236 4.340 0.004 0.000 0.234 98 R C 1.907 178.151 176.300 -0.093 0.000 1.134 98 R CA 1.419 57.530 56.100 0.019 0.000 0.952 98 R CB -0.834 29.506 30.300 0.067 0.000 0.850 98 R HN -0.042 nan 8.270 nan 0.000 0.433 99 V N 0.770 120.421 119.914 -0.439 0.000 2.252 99 V HA -0.263 3.860 4.120 0.004 0.000 0.249 99 V C 2.267 178.148 176.094 -0.356 0.000 1.056 99 V CA 2.033 63.782 62.300 -0.917 0.000 1.022 99 V CB -0.757 30.363 31.823 -1.173 0.000 0.641 99 V HN 0.483 nan 8.190 nan 0.000 0.445 100 V N -1.658 118.207 119.914 -0.081 0.000 3.444 100 V HA -0.004 4.118 4.120 0.004 0.000 0.271 100 V C 2.150 178.269 176.094 0.043 0.000 1.188 100 V CA 1.415 63.727 62.300 0.020 0.000 1.168 100 V CB -1.044 30.880 31.823 0.168 0.000 0.810 100 V HN 0.396 nan 8.190 nan 0.000 0.500 101 R N 0.143 120.687 120.500 0.073 0.000 2.276 101 R HA 0.060 4.402 4.340 0.004 0.000 0.203 101 R C 0.331 176.657 176.300 0.042 0.000 1.017 101 R CA 0.419 56.563 56.100 0.073 0.000 1.010 101 R CB -0.010 30.360 30.300 0.117 0.000 0.900 101 R HN 0.558 nan 8.270 nan 0.000 0.469 102 D N -0.224 120.201 120.400 0.041 0.000 2.344 102 D HA 0.033 4.676 4.640 0.004 0.000 0.244 102 D C -1.296 174.998 176.300 -0.010 0.000 1.134 102 D CA -1.785 52.239 54.000 0.040 0.000 0.930 102 D CB 0.819 41.671 40.800 0.088 0.000 1.175 102 D HN -0.089 nan 8.370 nan 0.000 0.437 103 P HA -0.223 nan 4.420 nan 0.000 0.217 103 P C 0.898 178.169 177.300 -0.050 0.000 1.151 103 P CA 1.439 64.521 63.100 -0.031 0.000 0.849 103 P CB 0.334 32.019 31.700 -0.025 0.000 0.787 104 Q N -0.672 119.093 119.800 -0.058 0.000 2.170 104 Q HA 0.009 4.351 4.340 0.004 0.000 0.203 104 Q C 1.561 177.491 176.000 -0.115 0.000 0.976 104 Q CA 1.001 56.758 55.803 -0.077 0.000 0.858 104 Q CB -0.516 28.170 28.738 -0.086 0.000 0.907 104 Q HN 0.320 nan 8.270 nan 0.000 0.433 105 G N 1.093 109.819 108.800 -0.123 0.000 2.550 105 G HA2 -0.374 3.589 3.960 0.004 0.000 0.277 105 G HA3 -0.374 3.589 3.960 0.004 0.000 0.277 105 G C 0.491 175.259 174.900 -0.220 0.000 1.190 105 G CA 0.146 45.149 45.100 -0.162 0.000 0.971 105 G HN 0.346 nan 8.290 nan 0.000 0.559 106 I N 1.709 122.048 120.570 -0.386 0.000 2.567 106 I HA 0.038 4.211 4.170 0.004 0.000 0.257 106 I C 2.598 178.492 176.117 -0.373 0.000 1.184 106 I CA 1.824 62.796 61.300 -0.547 0.000 1.451 106 I CB -0.262 36.988 38.000 -1.251 0.000 1.089 106 I HN 0.485 nan 8.210 nan 0.000 0.441 107 R N 0.235 120.564 120.500 -0.286 0.000 2.328 107 R HA -0.010 4.333 4.340 0.004 0.000 0.207 107 R C 2.229 178.548 176.300 0.031 0.000 1.056 107 R CA 0.783 56.882 56.100 -0.001 0.000 1.016 107 R CB -0.421 29.895 30.300 0.027 0.000 0.872 107 R HN 0.458 nan 8.270 nan 0.000 0.471 108 A N 0.600 123.362 122.820 -0.096 0.000 1.978 108 A HA -0.134 4.189 4.320 0.004 0.000 0.220 108 A C 0.356 177.825 177.584 -0.192 0.000 1.170 108 A CA 0.655 52.552 52.037 -0.233 0.000 0.636 108 A CB -0.173 18.517 19.000 -0.516 0.000 0.810 108 A HN 0.289 nan 8.150 nan 0.000 0.448 109 W N 0.164 121.475 121.300 0.019 0.000 2.332 109 W HA 0.372 5.035 4.660 0.004 0.000 0.306 109 W C 0.671 177.273 176.519 0.138 0.000 1.149 109 W CA -0.757 56.642 57.345 0.090 0.000 1.271 109 W CB 1.079 30.602 29.460 0.106 0.000 1.243 109 W HN -0.007 nan 8.180 nan 0.000 0.459 110 V N 3.799 123.883 119.914 0.283 0.000 2.490 110 V HA -0.315 3.807 4.120 0.004 0.000 0.250 110 V C 2.309 178.515 176.094 0.186 0.000 1.061 110 V CA 2.417 64.835 62.300 0.197 0.000 1.064 110 V CB -1.019 30.877 31.823 0.121 0.000 0.670 110 V HN 0.720 nan 8.190 nan 0.000 0.461 111 A N -0.864 122.091 122.820 0.225 0.000 1.978 111 A HA -0.285 4.038 4.320 0.004 0.000 0.220 111 A C 1.929 179.574 177.584 0.102 0.000 1.170 111 A CA 1.881 54.002 52.037 0.139 0.000 0.636 111 A CB -0.850 18.267 19.000 0.195 0.000 0.810 111 A HN 0.760 nan 8.150 nan 0.000 0.448 112 W N 0.687 122.025 121.300 0.063 0.000 2.358 112 W HA -0.170 4.493 4.660 0.005 0.000 0.303 112 W C 2.237 178.736 176.519 -0.032 0.000 1.208 112 W CA 1.909 59.255 57.345 0.001 0.000 1.274 112 W CB -0.123 29.349 29.460 0.021 0.000 1.138 112 W HN 0.260 nan 8.180 nan 0.000 0.515 113 R N 0.160 120.703 120.500 0.072 0.000 2.081 113 R HA -0.164 4.178 4.340 0.004 0.000 0.235 113 R C 1.990 178.142 176.300 -0.246 0.000 1.131 113 R CA 1.898 57.929 56.100 -0.114 0.000 0.960 113 R CB -0.718 29.631 30.300 0.082 0.000 0.856 113 R HN 0.172 nan 8.270 nan 0.000 0.436 114 N N 0.219 118.809 118.700 -0.184 0.000 2.135 114 N HA -0.098 4.645 4.740 0.004 0.000 0.186 114 N C 1.323 176.623 175.510 -0.351 0.000 1.027 114 N CA 1.211 54.127 53.050 -0.224 0.000 0.849 114 N CB 0.008 38.387 38.487 -0.180 0.000 1.002 114 N HN 0.210 nan 8.380 nan 0.000 0.425 115 R N -0.842 119.384 120.500 -0.458 0.000 2.365 115 R HA 0.347 4.689 4.340 0.004 0.000 0.223 115 R C 0.986 177.003 176.300 -0.471 0.000 0.899 115 R CA 0.145 55.870 56.100 -0.625 0.000 1.059 115 R CB -0.208 29.328 30.300 -1.274 0.000 1.086 115 R HN 0.265 nan 8.270 nan 0.000 0.522 116 c N 0.041 118.294 118.600 -0.577 0.000 2.683 116 c HA 0.169 4.742 4.570 0.004 0.000 0.491 116 c C 1.198 174.813 174.090 -0.791 0.000 1.342 116 c CA -0.405 55.555 56.329 -0.615 0.000 2.476 116 c CB 0.025 42.077 42.510 -0.764 0.000 3.150 116 c HN 0.423 nan 8.230 nan 0.000 0.551 117 Q N 2.196 121.222 119.800 -1.291 0.000 2.269 117 Q HA -0.015 4.328 4.340 0.004 0.000 0.300 117 Q C 0.052 175.793 176.000 -0.431 0.000 1.070 117 Q CA 1.114 56.285 55.803 -1.054 0.000 0.957 117 Q CB -0.197 27.959 28.738 -0.969 0.000 1.131 117 Q HN 0.680 nan 8.270 nan 0.000 0.377 118 N N 1.575 120.135 118.700 -0.234 0.000 2.753 118 N HA -0.233 4.509 4.740 0.004 0.000 0.251 118 N C -1.005 174.446 175.510 -0.099 0.000 1.097 118 N CA 0.762 53.742 53.050 -0.117 0.000 0.786 118 N CB -0.477 37.948 38.487 -0.103 0.000 1.137 118 N HN 0.578 nan 8.380 nan 0.000 0.566 119 R N 0.169 120.605 120.500 -0.107 0.000 2.856 119 R HA 0.330 4.673 4.340 0.004 0.000 0.258 119 R C -0.725 175.577 176.300 0.005 0.000 1.066 119 R CA -0.863 55.205 56.100 -0.054 0.000 1.045 119 R CB 0.731 30.994 30.300 -0.062 0.000 1.178 119 R HN -0.045 nan 8.270 nan 0.000 0.499 120 D N 1.702 122.117 120.400 0.025 0.000 2.393 120 D HA 0.064 4.706 4.640 0.004 0.000 0.232 120 D C 0.725 177.084 176.300 0.098 0.000 1.192 120 D CA -0.225 53.803 54.000 0.046 0.000 0.882 120 D CB 1.121 41.934 40.800 0.021 0.000 1.038 120 D HN 0.376 nan 8.370 nan 0.000 0.499 121 V N 1.927 121.937 119.914 0.161 0.000 3.596 121 V HA 0.197 4.319 4.120 0.004 0.000 0.289 121 V C 1.952 178.222 176.094 0.293 0.000 1.336 121 V CA -0.012 62.493 62.300 0.342 0.000 1.137 121 V CB -0.475 31.551 31.823 0.339 0.000 0.966 121 V HN 0.288 nan 8.190 nan 0.000 0.428 122 R N 1.881 122.463 120.500 0.136 0.000 2.117 122 R HA -0.236 4.106 4.340 0.004 0.000 0.243 122 R C 2.447 178.779 176.300 0.054 0.000 1.143 122 R CA 2.294 58.450 56.100 0.094 0.000 0.968 122 R CB -0.467 29.864 30.300 0.051 0.000 0.863 122 R HN 0.880 nan 8.270 nan 0.000 0.444 123 Q N -0.457 119.316 119.800 -0.046 0.000 2.248 123 Q HA -0.224 4.118 4.340 0.004 0.000 0.208 123 Q C 1.095 176.998 176.000 -0.162 0.000 0.984 123 Q CA 1.754 57.467 55.803 -0.151 0.000 0.875 123 Q CB -0.462 28.107 28.738 -0.281 0.000 0.910 123 Q HN 0.441 nan 8.270 nan 0.000 0.433 124 Y N 0.824 121.174 120.300 0.083 0.000 2.439 124 Y HA -0.035 4.517 4.550 0.003 0.000 0.292 124 Y C 2.110 178.050 175.900 0.067 0.000 1.130 124 Y CA 1.035 59.193 58.100 0.097 0.000 1.254 124 Y CB 0.390 38.929 38.460 0.133 0.000 1.000 124 Y HN 0.249 nan 8.280 nan 0.000 0.554 125 V N -3.729 116.291 119.914 0.177 0.000 3.477 125 V HA 0.248 4.371 4.120 0.004 0.000 0.297 125 V C 0.210 176.342 176.094 0.064 0.000 1.433 125 V CA -0.418 61.949 62.300 0.110 0.000 1.052 125 V CB -0.144 31.747 31.823 0.113 0.000 0.895 125 V HN -0.112 nan 8.190 nan 0.000 0.438 126 Q N 2.046 121.875 119.800 0.047 0.000 2.289 126 Q HA 0.506 4.849 4.340 0.004 0.000 0.273 126 Q C 1.360 177.371 176.000 0.019 0.000 1.029 126 Q CA 1.597 57.415 55.803 0.026 0.000 0.896 126 Q CB 0.463 29.206 28.738 0.009 0.000 1.182 126 Q HN 0.990 nan 8.270 nan 0.000 0.385 127 G N 1.907 110.717 108.800 0.018 0.000 2.179 127 G HA2 -0.316 3.646 3.960 0.004 0.000 0.260 127 G HA3 -0.316 3.646 3.960 0.004 0.000 0.260 127 G C 0.817 175.725 174.900 0.013 0.000 0.977 127 G CA 0.252 45.360 45.100 0.013 0.000 0.641 127 G HN 0.693 nan 8.290 nan 0.000 0.533 128 c N 0.793 119.404 118.600 0.018 0.000 2.562 128 c HA 0.520 5.093 4.570 0.004 0.000 0.266 128 c C 2.301 176.399 174.090 0.014 0.000 1.382 128 c CA 0.606 56.943 56.329 0.014 0.000 1.742 128 c CB -1.009 41.510 42.510 0.016 0.000 1.812 128 c HN 2.093 nan 8.230 nan 0.000 0.559 129 G N 1.330 110.140 108.800 0.016 0.000 2.246 129 G HA2 -0.141 3.822 3.960 0.004 0.000 0.273 129 G HA3 -0.141 3.822 3.960 0.004 0.000 0.273 129 G C -0.025 174.885 174.900 0.017 0.000 1.055 129 G CA 0.593 45.703 45.100 0.015 0.000 0.851 129 G HN 0.948 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556