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 1cj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNV RATNYNAGDR 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 0.000 176.570 176.600 -0.050 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 1 K CB 0.000 32.376 32.500 -0.207 0.000 1.064 2 V N 5.004 124.884 119.914 -0.056 0.000 2.328 2 V HA 0.426 4.548 4.120 0.004 0.000 0.278 2 V C -0.237 175.861 176.094 0.007 0.000 1.021 2 V CA -0.631 61.694 62.300 0.042 0.000 0.838 2 V CB 0.466 32.314 31.823 0.041 0.000 0.999 2 V HN 0.574 nan 8.190 nan 0.000 0.447 3 F N 2.663 122.616 119.950 0.005 0.000 2.450 3 F HA 0.253 4.782 4.527 0.003 0.000 0.339 3 F C 1.241 177.003 175.800 -0.063 0.000 1.146 3 F CA 0.124 58.089 58.000 -0.059 0.000 1.267 3 F CB 0.581 39.495 39.000 -0.143 0.000 1.178 3 F HN 0.448 nan 8.300 nan 0.000 0.585 4 E N 1.851 122.098 120.200 0.078 0.000 2.283 4 E HA 0.165 4.517 4.350 0.004 0.000 0.271 4 E C 0.965 177.507 176.600 -0.096 0.000 1.031 4 E CA -0.562 55.850 56.400 0.019 0.000 0.868 4 E CB 1.323 31.025 29.700 0.003 0.000 1.094 4 E HN 0.584 nan 8.360 nan 0.000 0.401 5 R N 1.473 121.890 120.500 -0.138 0.000 2.154 5 R HA -0.229 4.114 4.340 0.004 0.000 0.236 5 R C 1.916 178.110 176.300 -0.177 0.000 1.121 5 R CA 2.590 58.529 56.100 -0.269 0.000 0.915 5 R CB -0.524 29.762 30.300 -0.024 0.000 0.856 5 R HN 0.637 nan 8.270 nan 0.000 0.431 6 c N 0.563 119.124 118.600 -0.065 0.000 2.422 6 c HA -0.046 4.526 4.570 0.004 0.000 0.279 6 c C 2.560 176.635 174.090 -0.026 0.000 1.305 6 c CA 0.813 57.121 56.329 -0.035 0.000 1.757 6 c CB -0.963 41.541 42.510 -0.009 0.000 1.962 6 c HN 0.673 nan 8.230 nan 0.000 0.499 7 E N 0.773 120.971 120.200 -0.003 0.000 2.051 7 E HA -0.245 4.108 4.350 0.004 0.000 0.192 7 E C 2.074 178.718 176.600 0.074 0.000 0.991 7 E CA 1.216 57.651 56.400 0.059 0.000 0.799 7 E CB -0.223 29.538 29.700 0.102 0.000 0.748 7 E HN 0.510 nan 8.360 nan 0.000 0.449 8 L N 0.993 122.219 121.223 0.003 0.000 2.046 8 L HA -0.088 4.254 4.340 0.004 0.000 0.208 8 L C 2.323 179.069 176.870 -0.206 0.000 1.077 8 L CA 2.185 56.869 54.840 -0.261 0.000 0.747 8 L CB -0.737 40.999 42.059 -0.539 0.000 0.896 8 L HN 0.201 nan 8.230 nan 0.000 0.432 9 A N -0.360 122.376 122.820 -0.139 0.000 1.908 9 A HA -0.240 4.083 4.320 0.004 0.000 0.218 9 A C 2.439 179.996 177.584 -0.045 0.000 1.181 9 A CA 1.958 53.954 52.037 -0.068 0.000 0.627 9 A CB -0.570 18.416 19.000 -0.023 0.000 0.818 9 A HN 0.518 nan 8.150 nan 0.000 0.445 10 R N -1.191 119.290 120.500 -0.032 0.000 2.092 10 R HA -0.064 4.278 4.340 0.004 0.000 0.231 10 R C 2.237 178.521 176.300 -0.028 0.000 1.119 10 R CA 1.655 57.745 56.100 -0.017 0.000 0.970 10 R CB -0.613 29.686 30.300 -0.001 0.000 0.864 10 R HN 0.536 nan 8.270 nan 0.000 0.440 11 T N 1.652 116.182 114.554 -0.041 0.000 2.777 11 T HA -0.060 4.292 4.350 0.004 0.000 0.266 11 T C 1.874 176.515 174.700 -0.099 0.000 1.040 11 T CA 0.948 63.017 62.100 -0.052 0.000 1.141 11 T CB -0.092 68.749 68.868 -0.046 0.000 0.868 11 T HN 0.126 nan 8.240 nan 0.000 0.444 12 L N 0.598 121.741 121.223 -0.135 0.000 2.083 12 L HA -0.074 4.269 4.340 0.004 0.000 0.209 12 L C 2.679 179.478 176.870 -0.118 0.000 1.083 12 L CA 1.295 56.042 54.840 -0.155 0.000 0.752 12 L CB -0.452 41.516 42.059 -0.151 0.000 0.899 12 L HN 0.225 nan 8.230 nan 0.000 0.433 13 K N 0.432 120.794 120.400 -0.064 0.000 2.057 13 K HA -0.210 4.112 4.320 0.004 0.000 0.207 13 K C 2.314 178.892 176.600 -0.036 0.000 1.049 13 K CA 1.264 57.531 56.287 -0.032 0.000 0.931 13 K CB 0.013 32.510 32.500 -0.006 0.000 0.714 13 K HN 0.066 nan 8.250 nan 0.000 0.440 14 R N 0.281 120.758 120.500 -0.040 0.000 2.148 14 R HA 0.007 4.350 4.340 0.004 0.000 0.227 14 R C 1.703 177.973 176.300 -0.049 0.000 1.103 14 R CA 0.866 56.946 56.100 -0.033 0.000 0.983 14 R CB 0.005 30.291 30.300 -0.024 0.000 0.874 14 R HN 0.218 nan 8.270 nan 0.000 0.451 15 L N -0.343 120.832 121.223 -0.081 0.000 2.599 15 L HA 0.187 4.529 4.340 0.004 0.000 0.230 15 L C 0.857 177.646 176.870 -0.134 0.000 1.141 15 L CA 0.420 55.193 54.840 -0.112 0.000 0.877 15 L CB 0.292 42.262 42.059 -0.148 0.000 1.009 15 L HN 0.459 nan 8.230 nan 0.000 0.447 16 G N -0.267 108.478 108.800 -0.092 0.000 2.198 16 G HA2 -0.277 3.686 3.960 0.004 0.000 0.257 16 G HA3 -0.277 3.686 3.960 0.004 0.000 0.257 16 G C 0.742 175.600 174.900 -0.069 0.000 1.042 16 G CA 0.174 45.242 45.100 -0.053 0.000 0.791 16 G HN 0.143 nan 8.290 nan 0.000 0.502 17 M N -0.101 119.413 119.600 -0.144 0.000 2.476 17 M HA 0.132 4.614 4.480 0.004 0.000 0.262 17 M C 0.910 177.264 176.300 0.090 0.000 1.111 17 M CA 0.234 55.400 55.300 -0.224 0.000 1.127 17 M CB -0.436 31.804 32.600 -0.600 0.000 1.376 17 M HN 0.281 nan 8.290 nan 0.000 0.465 18 D N 1.148 121.608 120.400 0.100 0.000 2.349 18 D HA 0.304 4.946 4.640 0.004 0.000 0.266 18 D C 1.173 177.581 176.300 0.180 0.000 1.293 18 D CA 1.325 55.425 54.000 0.165 0.000 0.926 18 D CB 0.092 40.954 40.800 0.102 0.000 1.090 18 D HN 0.568 nan 8.370 nan 0.000 0.502 19 G N 3.594 112.529 108.800 0.225 0.000 2.157 19 G HA2 -0.332 3.630 3.960 0.004 0.000 0.248 19 G HA3 -0.332 3.630 3.960 0.004 0.000 0.248 19 G C 0.260 175.259 174.900 0.165 0.000 0.979 19 G CA 0.087 45.278 45.100 0.153 0.000 0.650 19 G HN 0.591 nan 8.290 nan 0.000 0.529 20 Y N 2.697 123.107 120.300 0.183 0.000 2.745 20 Y HA 0.329 4.881 4.550 0.004 0.000 0.335 20 Y C 1.506 177.488 175.900 0.136 0.000 1.212 20 Y CA 0.550 58.744 58.100 0.157 0.000 1.535 20 Y CB 0.285 38.852 38.460 0.179 0.000 1.220 20 Y HN 0.363 nan 8.280 nan 0.000 0.531 21 R N 4.024 124.250 120.500 -0.458 0.000 3.525 21 R HA -0.207 4.135 4.340 0.004 0.000 0.276 21 R C 1.000 177.216 176.300 -0.139 0.000 1.116 21 R CA 0.938 56.848 56.100 -0.316 0.000 0.745 21 R CB -2.262 27.864 30.300 -0.289 0.000 1.185 21 R HN 1.419 nan 8.270 nan 0.000 0.454 22 G N -0.477 108.270 108.800 -0.088 0.000 2.162 22 G HA2 -0.329 3.633 3.960 0.004 0.000 0.260 22 G HA3 -0.329 3.633 3.960 0.004 0.000 0.260 22 G C 0.263 175.128 174.900 -0.058 0.000 0.976 22 G CA 0.411 45.476 45.100 -0.058 0.000 0.655 22 G HN 0.439 nan 8.290 nan 0.000 0.533 23 I N 2.461 123.005 120.570 -0.043 0.000 2.304 23 I HA 0.394 4.567 4.170 0.004 0.000 0.291 23 I C 1.164 177.288 176.117 0.012 0.000 1.018 23 I CA -0.265 60.944 61.300 -0.151 0.000 1.260 23 I CB 1.470 39.183 38.000 -0.478 0.000 1.390 23 I HN 0.310 nan 8.210 nan 0.000 0.475 24 S N 5.532 121.236 115.700 0.006 0.000 2.584 24 S HA 0.091 4.563 4.470 0.004 0.000 0.270 24 S C 0.990 175.715 174.600 0.208 0.000 1.346 24 S CA -0.653 57.612 58.200 0.110 0.000 1.018 24 S CB 1.200 64.456 63.200 0.093 0.000 0.899 24 S HN 0.610 nan 8.310 nan 0.000 0.542 25 L N 2.426 123.801 121.223 0.254 0.000 2.042 25 L HA -0.014 4.328 4.340 0.004 0.000 0.210 25 L C 2.654 179.683 176.870 0.264 0.000 1.076 25 L CA 2.449 57.469 54.840 0.300 0.000 0.749 25 L CB -1.581 40.584 42.059 0.177 0.000 0.893 25 L HN 0.972 nan 8.230 nan 0.000 0.432 26 A N -0.882 122.060 122.820 0.204 0.000 2.019 26 A HA -0.212 4.110 4.320 0.004 0.000 0.219 26 A C 2.117 179.819 177.584 0.196 0.000 1.164 26 A CA 1.782 53.952 52.037 0.222 0.000 0.644 26 A CB -0.706 18.429 19.000 0.225 0.000 0.805 26 A HN 0.624 nan 8.150 nan 0.000 0.449 27 N N -1.078 117.712 118.700 0.150 0.000 2.171 27 N HA -0.154 4.588 4.740 0.004 0.000 0.184 27 N C 1.587 177.132 175.510 0.059 0.000 1.021 27 N CA 1.331 54.454 53.050 0.121 0.000 0.854 27 N CB -0.358 38.133 38.487 0.007 0.000 0.994 27 N HN 0.780 nan 8.380 nan 0.000 0.426 28 W N 1.133 122.454 121.300 0.036 0.000 2.388 28 W HA 0.032 4.693 4.660 0.003 0.000 0.294 28 W C 2.382 178.936 176.519 0.058 0.000 1.212 28 W CA 0.146 57.489 57.345 -0.003 0.000 1.271 28 W CB -0.119 29.326 29.460 -0.025 0.000 1.126 28 W HN -0.002 nan 8.180 nan 0.000 0.535 29 M N -0.856 118.902 119.600 0.263 0.000 2.132 29 M HA -0.181 4.301 4.480 0.004 0.000 0.263 29 M C 2.207 178.463 176.300 -0.073 0.000 1.065 29 M CA 1.186 56.575 55.300 0.148 0.000 1.122 29 M CB -1.909 30.790 32.600 0.165 0.000 1.365 29 M HN 0.192 nan 8.290 nan 0.000 0.411 30 c N 0.702 119.105 118.600 -0.329 0.000 2.429 30 c HA -0.154 4.418 4.570 0.004 0.000 0.277 30 c C 2.820 176.859 174.090 -0.084 0.000 1.262 30 c CA 0.845 56.786 56.329 -0.648 0.000 1.733 30 c CB -1.238 41.032 42.510 -0.400 0.000 2.010 30 c HN 0.527 nan 8.230 nan 0.000 0.483 31 L N 1.996 123.267 121.223 0.079 0.000 2.017 31 L HA 0.076 4.418 4.340 0.004 0.000 0.208 31 L C 2.657 179.563 176.870 0.061 0.000 1.073 31 L CA 2.646 57.550 54.840 0.107 0.000 0.745 31 L CB -0.982 41.074 42.059 -0.006 0.000 0.894 31 L HN 0.333 nan 8.230 nan 0.000 0.432 32 A N -0.383 122.501 122.820 0.107 0.000 1.902 32 A HA -0.257 4.066 4.320 0.004 0.000 0.217 32 A C 2.319 179.810 177.584 -0.156 0.000 1.181 32 A CA 1.979 54.011 52.037 -0.008 0.000 0.623 32 A CB -0.664 18.346 19.000 0.016 0.000 0.818 32 A HN 0.499 nan 8.150 nan 0.000 0.443 33 K N -0.686 119.548 120.400 -0.277 0.000 2.009 33 K HA -0.187 4.135 4.320 0.004 0.000 0.210 33 K C 1.563 177.757 176.600 -0.676 0.000 1.049 33 K CA 2.067 57.863 56.287 -0.819 0.000 0.929 33 K CB -0.693 31.351 32.500 -0.761 0.000 0.714 33 K HN 0.624 nan 8.250 nan 0.000 0.440 34 W N 1.063 122.250 121.300 -0.188 0.000 2.584 34 W HA 0.052 4.713 4.660 0.001 0.000 0.264 34 W C 2.043 178.520 176.519 -0.070 0.000 1.264 34 W CA 0.280 57.560 57.345 -0.108 0.000 1.306 34 W CB 0.241 29.658 29.460 -0.072 0.000 1.110 34 W HN 0.131 nan 8.180 nan 0.000 0.606 35 E N -0.388 119.862 120.200 0.084 0.000 2.060 35 E HA -0.088 4.265 4.350 0.004 0.000 0.189 35 E C 1.983 178.595 176.600 0.020 0.000 0.974 35 E CA 1.765 58.211 56.400 0.076 0.000 0.808 35 E CB -0.433 29.299 29.700 0.053 0.000 0.768 35 E HN 0.306 nan 8.360 nan 0.000 0.453 36 S N -2.176 113.484 115.700 -0.066 0.000 2.728 36 S HA 0.324 4.796 4.470 0.004 0.000 0.257 36 S C 1.326 175.844 174.600 -0.137 0.000 1.060 36 S CA 0.447 58.605 58.200 -0.070 0.000 1.126 36 S CB 1.089 64.256 63.200 -0.055 0.000 1.099 36 S HN 0.244 nan 8.310 nan 0.000 0.617 37 G N 1.379 110.001 108.800 -0.297 0.000 2.198 37 G HA2 -0.294 3.669 3.960 0.004 0.000 0.257 37 G HA3 -0.294 3.669 3.960 0.004 0.000 0.257 37 G C 0.242 174.954 174.900 -0.313 0.000 1.042 37 G CA 0.059 44.899 45.100 -0.434 0.000 0.791 37 G HN 0.871 nan 8.290 nan 0.000 0.502 38 Y N -3.021 117.219 120.300 -0.101 0.000 4.272 38 Y HA -0.193 4.360 4.550 0.005 0.000 0.232 38 Y C 0.826 176.740 175.900 0.023 0.000 1.149 38 Y CA 0.421 58.483 58.100 -0.064 0.000 1.961 38 Y CB -2.233 36.228 38.460 0.001 0.000 1.611 38 Y HN 0.685 nan 8.280 nan 0.000 0.682 39 N N 0.785 119.541 118.700 0.093 0.000 2.457 39 N HA 0.422 5.165 4.740 0.004 0.000 0.250 39 N C 0.890 176.438 175.510 0.065 0.000 0.982 39 N CA 0.161 53.261 53.050 0.083 0.000 0.941 39 N CB 1.404 39.913 38.487 0.036 0.000 1.120 39 N HN 0.104 nan 8.380 nan 0.000 0.505 40 V N 3.001 122.975 119.914 0.101 0.000 2.913 40 V HA -0.088 4.034 4.120 0.004 0.000 0.260 40 V C 1.625 177.766 176.094 0.079 0.000 1.098 40 V CA 1.757 64.107 62.300 0.082 0.000 1.121 40 V CB -0.629 31.269 31.823 0.125 0.000 0.714 40 V HN 0.735 nan 8.190 nan 0.000 0.487 41 R N 1.483 122.024 120.500 0.069 0.000 2.317 41 R HA 0.545 4.887 4.340 0.004 0.000 0.208 41 R C 0.976 177.319 176.300 0.072 0.000 0.914 41 R CA 0.567 56.711 56.100 0.074 0.000 1.060 41 R CB -0.568 29.765 30.300 0.055 0.000 1.015 41 R HN 0.457 nan 8.270 nan 0.000 0.498 42 A N 1.432 124.288 122.820 0.058 0.000 2.540 42 A HA 0.311 4.634 4.320 0.004 0.000 0.239 42 A C 0.016 177.628 177.584 0.046 0.000 1.061 42 A CA 0.660 52.723 52.037 0.044 0.000 0.758 42 A CB -0.037 18.982 19.000 0.032 0.000 0.991 42 A HN 0.556 nan 8.150 nan 0.000 0.502 43 T N 0.173 114.732 114.554 0.008 0.000 2.933 43 T HA 0.654 5.006 4.350 0.004 0.000 0.305 43 T C -0.935 173.732 174.700 -0.055 0.000 1.092 43 T CA -0.919 61.137 62.100 -0.074 0.000 1.008 43 T CB 1.529 70.341 68.868 -0.094 0.000 1.102 43 T HN 0.538 nan 8.240 nan 0.000 0.469 44 N N 0.642 119.290 118.700 -0.086 0.000 2.500 44 N HA 0.415 5.157 4.740 0.004 0.000 0.291 44 N C -2.031 173.481 175.510 0.005 0.000 1.092 44 N CA -0.605 52.439 53.050 -0.010 0.000 0.890 44 N CB 1.514 40.010 38.487 0.015 0.000 1.466 44 N HN 0.748 nan 8.380 nan 0.000 0.507 45 Y N 2.379 122.634 120.300 -0.075 0.000 2.316 45 Y HA 0.397 4.949 4.550 0.003 0.000 0.331 45 Y C -0.422 175.464 175.900 -0.023 0.000 1.083 45 Y CA -0.446 57.619 58.100 -0.059 0.000 1.206 45 Y CB 0.659 39.093 38.460 -0.043 0.000 1.195 45 Y HN 0.448 nan 8.280 nan 0.000 0.497 46 N N 6.086 124.397 118.700 -0.649 0.000 2.678 46 N HA 0.226 4.968 4.740 0.004 0.000 0.231 46 N C 0.538 175.557 175.510 -0.820 0.000 1.038 46 N CA 0.348 53.094 53.050 -0.506 0.000 0.932 46 N CB 1.577 39.906 38.487 -0.263 0.000 1.176 46 N HN 0.886 nan 8.380 nan 0.000 0.511 47 A N 2.053 124.475 122.820 -0.663 0.000 1.986 47 A HA -0.133 4.190 4.320 0.004 0.000 0.220 47 A C 2.117 179.580 177.584 -0.202 0.000 1.171 47 A CA 2.025 53.837 52.037 -0.376 0.000 0.640 47 A CB -0.680 18.306 19.000 -0.023 0.000 0.811 47 A HN 0.601 nan 8.150 nan 0.000 0.451 48 G N 0.368 109.065 108.800 -0.172 0.000 2.440 48 G HA2 -0.233 3.729 3.960 0.004 0.000 0.218 48 G HA3 -0.233 3.729 3.960 0.004 0.000 0.218 48 G C 1.022 175.868 174.900 -0.090 0.000 1.154 48 G CA 1.490 46.532 45.100 -0.096 0.000 0.767 48 G HN 0.727 nan 8.290 nan 0.000 0.552 49 D N -1.940 118.382 120.400 -0.131 0.000 2.503 49 D HA 0.075 4.717 4.640 0.004 0.000 0.218 49 D C 1.050 177.294 176.300 -0.093 0.000 1.183 49 D CA -0.481 53.464 54.000 -0.092 0.000 0.827 49 D CB -0.230 40.526 40.800 -0.073 0.000 1.034 49 D HN 0.305 nan 8.370 nan 0.000 0.510 50 R N -0.210 120.202 120.500 -0.148 0.000 3.878 50 R HA -0.140 4.203 4.340 0.004 0.000 0.330 50 R C -0.135 176.190 176.300 0.042 0.000 1.186 50 R CA 1.033 57.125 56.100 -0.013 0.000 0.885 50 R CB -2.903 27.452 30.300 0.090 0.000 1.377 50 R HN 0.498 nan 8.270 nan 0.000 0.523 51 S N -0.764 114.882 115.700 -0.091 0.000 2.681 51 S HA 0.733 5.206 4.470 0.004 0.000 0.299 51 S C 0.088 174.694 174.600 0.010 0.000 1.113 51 S CA -0.529 57.669 58.200 -0.003 0.000 1.013 51 S CB 2.819 65.989 63.200 -0.051 0.000 1.076 51 S HN 0.108 nan 8.310 nan 0.000 0.534 52 T N 1.615 116.223 114.554 0.090 0.000 2.893 52 T HA 0.488 4.840 4.350 0.004 0.000 0.293 52 T C -1.648 173.000 174.700 -0.087 0.000 1.027 52 T CA -0.754 61.322 62.100 -0.040 0.000 0.988 52 T CB 1.363 70.125 68.868 -0.175 0.000 1.043 52 T HN 0.643 nan 8.240 nan 0.000 0.461 53 D N 1.724 122.045 120.400 -0.132 0.000 2.198 53 D HA 0.369 5.011 4.640 0.004 0.000 0.245 53 D C -0.913 175.322 176.300 -0.108 0.000 1.079 53 D CA -0.040 53.982 54.000 0.037 0.000 0.854 53 D CB 1.248 42.116 40.800 0.113 0.000 1.148 53 D HN 0.436 nan 8.370 nan 0.000 0.456 54 Y N 0.309 120.717 120.300 0.181 0.000 2.409 54 Y HA 0.490 5.043 4.550 0.005 0.000 0.343 54 Y C 1.159 177.144 175.900 0.142 0.000 0.973 54 Y CA -0.324 57.864 58.100 0.147 0.000 1.064 54 Y CB 2.156 40.699 38.460 0.137 0.000 1.207 54 Y HN 0.657 nan 8.280 nan 0.000 0.452 55 G N 1.941 110.894 108.800 0.256 0.000 2.693 55 G HA2 -0.303 3.659 3.960 0.004 0.000 0.226 55 G HA3 -0.303 3.659 3.960 0.004 0.000 0.226 55 G C 0.638 175.569 174.900 0.052 0.000 1.354 55 G CA -0.038 45.152 45.100 0.150 0.000 0.873 55 G HN 0.846 nan 8.290 nan 0.000 0.562 56 I N -0.906 119.618 120.570 -0.076 0.000 2.335 56 I HA -0.035 4.138 4.170 0.004 0.000 0.251 56 I C 1.979 177.860 176.117 -0.394 0.000 1.129 56 I CA 1.888 63.016 61.300 -0.286 0.000 1.402 56 I CB -0.137 37.571 38.000 -0.487 0.000 1.069 56 I HN 0.376 nan 8.210 nan 0.000 0.424 57 F N 0.452 120.418 119.950 0.027 0.000 2.695 57 F HA 0.227 4.757 4.527 0.005 0.000 0.303 57 F C 0.658 176.545 175.800 0.145 0.000 1.091 57 F CA -0.452 57.529 58.000 -0.031 0.000 1.300 57 F CB -0.155 38.811 39.000 -0.056 0.000 1.071 57 F HN -0.033 nan 8.300 nan 0.000 0.578 58 Q N 1.136 121.121 119.800 0.309 0.000 2.447 58 Q HA -0.209 4.134 4.340 0.004 0.000 0.348 58 Q C -0.272 176.032 176.000 0.506 0.000 1.421 58 Q CA 0.598 56.608 55.803 0.345 0.000 0.978 58 Q CB -1.729 27.179 28.738 0.284 0.000 1.191 58 Q HN 0.472 nan 8.270 nan 0.000 0.371 59 I N 1.174 122.039 120.570 0.492 0.000 2.441 59 I HA 0.085 4.258 4.170 0.004 0.000 0.287 59 I C 1.256 177.659 176.117 0.476 0.000 1.049 59 I CA -0.084 61.502 61.300 0.476 0.000 1.381 59 I CB 0.663 38.897 38.000 0.390 0.000 1.409 59 I HN 0.176 nan 8.210 nan 0.000 0.523 60 N N 3.826 122.828 118.700 0.503 0.000 2.514 60 N HA -0.000 4.742 4.740 0.004 0.000 0.277 60 N C 1.008 176.740 175.510 0.370 0.000 1.126 60 N CA -0.038 53.264 53.050 0.421 0.000 0.978 60 N CB 1.269 39.977 38.487 0.368 0.000 1.106 60 N HN 0.710 nan 8.380 nan 0.000 0.461 61 S N 3.342 119.216 115.700 0.289 0.000 2.515 61 S HA -0.092 4.380 4.470 0.004 0.000 0.231 61 S C 1.680 176.269 174.600 -0.019 0.000 0.987 61 S CA 0.386 58.703 58.200 0.195 0.000 0.936 61 S CB 0.009 63.394 63.200 0.308 0.000 0.766 61 S HN 0.708 nan 8.310 nan 0.000 0.528 62 R N -0.330 120.058 120.500 -0.187 0.000 2.153 62 R HA 0.021 4.363 4.340 0.004 0.000 0.218 62 R C 1.016 176.892 176.300 -0.707 0.000 1.072 62 R CA 1.282 57.077 56.100 -0.509 0.000 0.990 62 R CB -0.070 29.748 30.300 -0.802 0.000 0.889 62 R HN 0.586 nan 8.270 nan 0.000 0.452 63 Y N -3.113 116.984 120.300 -0.338 0.000 2.652 63 Y HA 0.172 4.724 4.550 0.004 0.000 0.275 63 Y C 1.220 176.620 175.900 -0.834 0.000 1.133 63 Y CA -0.400 57.248 58.100 -0.753 0.000 1.246 63 Y CB -0.168 37.501 38.460 -1.319 0.000 1.334 63 Y HN 0.004 nan 8.280 nan 0.000 0.493 64 W N 0.011 121.385 121.300 0.124 0.000 2.640 64 W HA 0.287 4.949 4.660 0.004 0.000 0.271 64 W C 0.503 177.023 176.519 0.003 0.000 1.218 64 W CA 0.125 57.501 57.345 0.051 0.000 1.382 64 W CB 0.085 29.592 29.460 0.077 0.000 1.067 64 W HN -0.002 nan 8.180 nan 0.000 0.590 65 c N -0.461 118.250 118.600 0.184 0.000 3.080 65 c HA 0.660 5.232 4.570 0.004 0.000 0.307 65 c C -0.580 173.520 174.090 0.015 0.000 1.311 65 c CA -1.374 55.001 56.329 0.076 0.000 1.533 65 c CB 0.971 43.509 42.510 0.046 0.000 1.970 65 c HN 0.172 nan 8.230 nan 0.000 0.467 66 N N 0.952 119.644 118.700 -0.014 0.000 2.425 66 N HA 0.455 5.198 4.740 0.004 0.000 0.268 66 N C 0.089 175.573 175.510 -0.043 0.000 0.991 66 N CA -0.078 52.962 53.050 -0.017 0.000 0.931 66 N CB 1.013 39.500 38.487 -0.001 0.000 1.130 66 N HN 0.859 nan 8.380 nan 0.000 0.493 67 D N 2.074 122.467 120.400 -0.011 0.000 2.469 67 D HA 0.203 4.846 4.640 0.004 0.000 0.213 67 D C 1.201 177.520 176.300 0.032 0.000 1.135 67 D CA 0.284 54.285 54.000 0.003 0.000 0.834 67 D CB -0.281 40.569 40.800 0.083 0.000 1.009 67 D HN 0.675 nan 8.370 nan 0.000 0.507 68 G N 2.029 110.843 108.800 0.022 0.000 2.328 68 G HA2 -0.445 3.517 3.960 0.004 0.000 0.256 68 G HA3 -0.445 3.517 3.960 0.004 0.000 0.256 68 G C 1.036 175.953 174.900 0.028 0.000 1.014 68 G CA 0.853 45.965 45.100 0.020 0.000 0.620 68 G HN 0.615 nan 8.290 nan 0.000 0.530 69 K N 0.031 120.460 120.400 0.047 0.000 2.358 69 K HA 0.378 4.701 4.320 0.004 0.000 0.197 69 K C 0.102 176.739 176.600 0.061 0.000 1.025 69 K CA 0.502 56.819 56.287 0.050 0.000 1.104 69 K CB 0.414 32.947 32.500 0.054 0.000 0.855 69 K HN 0.213 nan 8.250 nan 0.000 0.531 70 T N 4.076 118.661 114.554 0.053 0.000 2.728 70 T HA 0.276 4.629 4.350 0.004 0.000 0.296 70 T C -2.539 172.156 174.700 -0.008 0.000 0.940 70 T CA -1.494 60.626 62.100 0.033 0.000 1.013 70 T CB 1.302 70.183 68.868 0.023 0.000 0.912 70 T HN 0.041 nan 8.240 nan 0.000 0.484 71 P HA 0.232 nan 4.420 nan 0.000 0.268 71 P C 0.921 178.187 177.300 -0.056 0.000 1.205 71 P CA 0.245 63.330 63.100 -0.025 0.000 0.771 71 P CB 0.290 31.980 31.700 -0.016 0.000 0.858 72 G N 1.675 110.446 108.800 -0.050 0.000 2.421 72 G HA2 -0.062 3.901 3.960 0.004 0.000 0.300 72 G HA3 -0.062 3.901 3.960 0.004 0.000 0.300 72 G C 0.350 175.187 174.900 -0.105 0.000 0.974 72 G CA 0.199 45.261 45.100 -0.064 0.000 1.062 72 G HN 0.809 nan 8.290 nan 0.000 0.514 73 A N -1.172 121.584 122.820 -0.106 0.000 2.294 73 A HA 0.968 5.291 4.320 0.004 0.000 0.330 73 A C 0.518 178.032 177.584 -0.118 0.000 1.133 73 A CA 0.018 51.962 52.037 -0.155 0.000 0.836 73 A CB 1.833 20.752 19.000 -0.135 0.000 1.190 73 A HN 1.856 nan 8.150 nan 0.000 0.492 74 V N -0.853 118.970 119.914 -0.152 0.000 3.103 74 V HA 0.769 4.891 4.120 0.004 0.000 0.318 74 V C -0.399 175.622 176.094 -0.123 0.000 1.114 74 V CA -0.876 61.355 62.300 -0.114 0.000 1.020 74 V CB 2.050 33.805 31.823 -0.113 0.000 1.085 74 V HN 0.827 nan 8.190 nan 0.000 0.446 75 N N 0.562 119.203 118.700 -0.099 0.000 2.791 75 N HA 0.521 5.264 4.740 0.004 0.000 0.265 75 N C 0.601 175.953 175.510 -0.264 0.000 1.580 75 N CA 0.196 53.187 53.050 -0.098 0.000 0.809 75 N CB 0.939 39.417 38.487 -0.015 0.000 1.178 75 N HN 1.006 nan 8.380 nan 0.000 0.499 76 A N 0.202 122.884 122.820 -0.230 0.000 1.972 76 A HA -0.110 4.212 4.320 0.004 0.000 0.219 76 A C 1.886 179.293 177.584 -0.295 0.000 1.169 76 A CA 1.204 53.089 52.037 -0.254 0.000 0.635 76 A CB -0.508 18.447 19.000 -0.075 0.000 0.810 76 A HN 0.649 nan 8.150 nan 0.000 0.446 77 c N -1.857 116.704 118.600 -0.066 0.000 2.562 77 c HA 0.212 4.785 4.570 0.004 0.000 0.266 77 c C 0.625 174.693 174.090 -0.036 0.000 1.382 77 c CA 0.147 56.476 56.329 -0.000 0.000 1.742 77 c CB -1.945 40.640 42.510 0.124 0.000 1.812 77 c HN 0.804 nan 8.230 nan 0.000 0.559 78 H N -0.784 118.341 119.070 0.090 0.000 2.672 78 H HA -0.138 4.420 4.556 0.004 0.000 0.325 78 H C -0.495 174.859 175.328 0.042 0.000 1.158 78 H CA 0.304 56.384 56.048 0.053 0.000 1.134 78 H CB -1.642 28.146 29.762 0.043 0.000 1.553 78 H HN 0.464 nan 8.280 nan 0.000 0.419 79 L N -0.186 121.092 121.223 0.091 0.000 2.424 79 L HA 0.440 4.782 4.340 0.004 0.000 0.258 79 L C 0.238 177.120 176.870 0.020 0.000 0.995 79 L CA -0.922 53.952 54.840 0.057 0.000 0.821 79 L CB 2.213 44.302 42.059 0.049 0.000 1.383 79 L HN 0.233 nan 8.230 nan 0.000 0.410 80 S N -0.312 115.387 115.700 -0.002 0.000 2.565 80 S HA 0.087 4.560 4.470 0.004 0.000 0.276 80 S C 1.074 175.613 174.600 -0.102 0.000 1.326 80 S CA -0.650 57.524 58.200 -0.043 0.000 1.045 80 S CB 0.987 64.166 63.200 -0.035 0.000 0.918 80 S HN 0.720 nan 8.310 nan 0.000 0.505 81 c N 3.436 121.904 118.600 -0.220 0.000 2.419 81 c HA -0.018 4.554 4.570 0.004 0.000 0.283 81 c C 3.018 176.878 174.090 -0.384 0.000 1.373 81 c CA 0.967 57.018 56.329 -0.462 0.000 1.781 81 c CB -1.900 39.950 42.510 -1.100 0.000 1.886 81 c HN 0.999 nan 8.230 nan 0.000 0.520 82 S N 1.146 116.718 115.700 -0.213 0.000 2.383 82 S HA -0.158 4.314 4.470 0.004 0.000 0.229 82 S C 2.042 176.620 174.600 -0.037 0.000 1.030 82 S CA 1.548 59.695 58.200 -0.088 0.000 1.002 82 S CB -0.263 62.911 63.200 -0.043 0.000 0.829 82 S HN 0.651 nan 8.310 nan 0.000 0.467 83 A N 0.944 123.743 122.820 -0.035 0.000 2.070 83 A HA 0.112 4.434 4.320 0.004 0.000 0.220 83 A C 1.837 179.434 177.584 0.022 0.000 1.159 83 A CA 1.053 53.091 52.037 0.001 0.000 0.656 83 A CB -0.552 18.452 19.000 0.007 0.000 0.800 83 A HN 0.613 nan 8.150 nan 0.000 0.453 84 L N -0.846 120.388 121.223 0.019 0.000 2.627 84 L HA 0.188 4.530 4.340 0.004 0.000 0.232 84 L C 0.825 177.759 176.870 0.107 0.000 1.150 84 L CA 0.039 54.925 54.840 0.077 0.000 0.917 84 L CB -0.085 42.044 42.059 0.117 0.000 1.104 84 L HN 0.325 nan 8.230 nan 0.000 0.445 85 L N -1.049 120.224 121.223 0.084 0.000 2.906 85 L HA 0.225 4.567 4.340 0.004 0.000 0.255 85 L C 0.497 177.409 176.870 0.071 0.000 1.166 85 L CA -0.124 54.775 54.840 0.099 0.000 0.977 85 L CB 0.328 42.456 42.059 0.116 0.000 1.313 85 L HN 0.279 nan 8.230 nan 0.000 0.549 86 Q N 0.134 119.969 119.800 0.059 0.000 2.312 86 Q HA 0.056 4.398 4.340 0.004 0.000 0.236 86 Q C 0.105 176.145 176.000 0.066 0.000 0.965 86 Q CA -0.492 55.341 55.803 0.050 0.000 0.894 86 Q CB 1.411 30.173 28.738 0.041 0.000 1.225 86 Q HN 0.010 nan 8.270 nan 0.000 0.478 87 D N 0.350 120.780 120.400 0.051 0.000 2.183 87 D HA -0.103 4.540 4.640 0.004 0.000 0.203 87 D C 0.197 176.562 176.300 0.109 0.000 0.969 87 D CA 0.956 54.989 54.000 0.055 0.000 0.842 87 D CB 0.045 40.837 40.800 -0.013 0.000 0.957 87 D HN 0.343 nan 8.370 nan 0.000 0.484 88 N N 1.323 120.068 118.700 0.075 0.000 2.401 88 N HA 0.010 4.752 4.740 0.004 0.000 0.255 88 N C 0.823 176.377 175.510 0.074 0.000 1.110 88 N CA -0.128 52.968 53.050 0.078 0.000 0.949 88 N CB 0.454 38.966 38.487 0.041 0.000 1.110 88 N HN 0.151 nan 8.380 nan 0.000 0.490 89 I N 1.197 121.816 120.570 0.082 0.000 3.749 89 I HA 0.184 4.356 4.170 0.004 0.000 0.314 89 I C 1.446 177.563 176.117 -0.001 0.000 1.267 89 I CA -0.212 61.102 61.300 0.023 0.000 1.169 89 I CB -0.074 37.886 38.000 -0.067 0.000 1.009 89 I HN 0.306 nan 8.210 nan 0.000 0.444 90 A N 1.888 124.708 122.820 0.000 0.000 1.908 90 A HA -0.213 4.109 4.320 0.004 0.000 0.218 90 A C 1.954 179.526 177.584 -0.020 0.000 1.181 90 A CA 2.199 54.223 52.037 -0.021 0.000 0.627 90 A CB -0.553 18.439 19.000 -0.014 0.000 0.818 90 A HN 0.502 nan 8.150 nan 0.000 0.445 91 D N -0.119 120.284 120.400 0.003 0.000 2.117 91 D HA -0.015 4.627 4.640 0.004 0.000 0.198 91 D C 2.251 178.565 176.300 0.023 0.000 0.982 91 D CA 1.434 55.441 54.000 0.011 0.000 0.828 91 D CB -0.444 40.371 40.800 0.024 0.000 0.967 91 D HN 0.425 nan 8.370 nan 0.000 0.464 92 A N 0.711 123.563 122.820 0.052 0.000 1.933 92 A HA -0.125 4.198 4.320 0.004 0.000 0.218 92 A C 2.523 180.167 177.584 0.100 0.000 1.175 92 A CA 1.038 53.147 52.037 0.120 0.000 0.628 92 A CB -0.646 18.445 19.000 0.153 0.000 0.814 92 A HN 0.139 nan 8.150 nan 0.000 0.444 93 V N -0.343 119.581 119.914 0.016 0.000 2.358 93 V HA -0.200 3.923 4.120 0.004 0.000 0.246 93 V C 3.038 178.982 176.094 -0.250 0.000 1.047 93 V CA 1.795 64.003 62.300 -0.153 0.000 1.035 93 V CB -1.030 30.683 31.823 -0.183 0.000 0.658 93 V HN 0.608 nan 8.190 nan 0.000 0.452 94 A N -1.346 121.382 122.820 -0.154 0.000 1.933 94 A HA -0.284 4.039 4.320 0.004 0.000 0.218 94 A C 2.381 179.892 177.584 -0.121 0.000 1.175 94 A CA 2.076 54.026 52.037 -0.146 0.000 0.628 94 A CB -1.073 17.886 19.000 -0.069 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -1.007 117.550 118.600 -0.072 0.000 2.475 95 c HA 0.254 4.826 4.570 0.004 0.000 0.279 95 c C 3.147 177.153 174.090 -0.141 0.000 1.322 95 c CA 0.873 57.172 56.329 -0.049 0.000 1.734 95 c CB -1.237 41.294 42.510 0.036 0.000 2.005 95 c HN 0.669 nan 8.230 nan 0.000 0.495 96 A N 0.408 123.125 122.820 -0.172 0.000 1.933 96 A HA -0.171 4.151 4.320 0.004 0.000 0.218 96 A C 2.206 179.691 177.584 -0.165 0.000 1.175 96 A CA 1.741 53.655 52.037 -0.204 0.000 0.628 96 A CB -0.562 18.041 19.000 -0.662 0.000 0.814 96 A HN 0.744 nan 8.150 nan 0.000 0.444 97 K N -0.907 119.305 120.400 -0.312 0.000 2.057 97 K HA -0.185 4.138 4.320 0.004 0.000 0.207 97 K C 2.333 178.932 176.600 -0.001 0.000 1.049 97 K CA 1.569 57.680 56.287 -0.294 0.000 0.931 97 K CB -0.137 31.960 32.500 -0.671 0.000 0.714 97 K HN 0.356 nan 8.250 nan 0.000 0.440 98 R N 1.293 121.748 120.500 -0.075 0.000 2.073 98 R HA -0.098 4.244 4.340 0.004 0.000 0.234 98 R C 1.901 178.097 176.300 -0.173 0.000 1.134 98 R CA 1.375 57.457 56.100 -0.031 0.000 0.952 98 R CB -0.791 29.515 30.300 0.010 0.000 0.850 98 R HN -0.044 nan 8.270 nan 0.000 0.433 99 V N 0.786 120.393 119.914 -0.512 0.000 2.324 99 V HA -0.251 3.872 4.120 0.004 0.000 0.250 99 V C 2.217 178.076 176.094 -0.391 0.000 1.060 99 V CA 1.961 63.684 62.300 -0.961 0.000 1.042 99 V CB -0.673 30.451 31.823 -1.165 0.000 0.650 99 V HN 0.480 nan 8.190 nan 0.000 0.450 100 V N -1.763 118.088 119.914 -0.106 0.000 3.573 100 V HA 0.063 4.185 4.120 0.004 0.000 0.270 100 V C 2.083 178.191 176.094 0.023 0.000 1.221 100 V CA 1.243 63.541 62.300 -0.004 0.000 1.163 100 V CB -0.972 30.933 31.823 0.137 0.000 0.847 100 V HN 0.398 nan 8.190 nan 0.000 0.468 101 R N 0.207 120.737 120.500 0.050 0.000 2.307 101 R HA 0.091 4.434 4.340 0.004 0.000 0.199 101 R C 0.133 176.452 176.300 0.031 0.000 1.000 101 R CA 0.220 56.355 56.100 0.057 0.000 1.023 101 R CB 0.002 30.363 30.300 0.102 0.000 0.908 101 R HN 0.560 nan 8.270 nan 0.000 0.473 102 D N -0.297 120.115 120.400 0.021 0.000 2.312 102 D HA 0.071 4.713 4.640 0.004 0.000 0.248 102 D C -1.326 174.961 176.300 -0.020 0.000 1.086 102 D CA -1.926 52.090 54.000 0.025 0.000 0.948 102 D CB 1.153 41.994 40.800 0.067 0.000 1.162 102 D HN -0.113 nan 8.370 nan 0.000 0.446 103 P HA -0.220 nan 4.420 nan 0.000 0.217 103 P C 0.768 178.037 177.300 -0.052 0.000 1.148 103 P CA 1.394 64.473 63.100 -0.036 0.000 0.834 103 P CB 0.349 32.032 31.700 -0.028 0.000 0.783 104 Q N -0.874 118.888 119.800 -0.063 0.000 2.230 104 Q HA 0.093 4.435 4.340 0.004 0.000 0.202 104 Q C 1.515 177.444 176.000 -0.118 0.000 0.963 104 Q CA 0.704 56.461 55.803 -0.078 0.000 0.866 104 Q CB -0.359 28.330 28.738 -0.083 0.000 0.931 104 Q HN 0.284 nan 8.270 nan 0.000 0.452 105 G N 1.381 110.104 108.800 -0.129 0.000 2.550 105 G HA2 -0.382 3.580 3.960 0.004 0.000 0.277 105 G HA3 -0.382 3.580 3.960 0.004 0.000 0.277 105 G C 0.526 175.290 174.900 -0.227 0.000 1.190 105 G CA 0.169 45.166 45.100 -0.172 0.000 0.971 105 G HN 0.341 nan 8.290 nan 0.000 0.559 106 I N 1.690 122.022 120.570 -0.397 0.000 2.567 106 I HA 0.008 4.180 4.170 0.004 0.000 0.257 106 I C 2.649 178.553 176.117 -0.355 0.000 1.184 106 I CA 1.933 62.900 61.300 -0.556 0.000 1.451 106 I CB -0.236 36.982 38.000 -1.304 0.000 1.089 106 I HN 0.489 nan 8.210 nan 0.000 0.441 107 R N 0.291 120.627 120.500 -0.273 0.000 2.293 107 R HA -0.032 4.311 4.340 0.004 0.000 0.219 107 R C 2.224 178.555 176.300 0.052 0.000 1.091 107 R CA 0.784 56.902 56.100 0.029 0.000 1.004 107 R CB -0.457 29.871 30.300 0.048 0.000 0.865 107 R HN 0.458 nan 8.270 nan 0.000 0.469 108 A N 0.650 123.423 122.820 -0.079 0.000 2.024 108 A HA -0.136 4.186 4.320 0.004 0.000 0.220 108 A C 0.373 177.851 177.584 -0.176 0.000 1.164 108 A CA 0.683 52.586 52.037 -0.223 0.000 0.643 108 A CB -0.169 18.520 19.000 -0.520 0.000 0.806 108 A HN 0.290 nan 8.150 nan 0.000 0.451 109 W N 0.017 121.345 121.300 0.046 0.000 2.316 109 W HA 0.384 5.046 4.660 0.004 0.000 0.308 109 W C 0.652 177.264 176.519 0.155 0.000 1.106 109 W CA -0.798 56.614 57.345 0.113 0.000 1.262 109 W CB 1.174 30.714 29.460 0.133 0.000 1.233 109 W HN -0.020 nan 8.180 nan 0.000 0.447 110 V N 3.755 123.849 119.914 0.300 0.000 2.490 110 V HA -0.317 3.805 4.120 0.004 0.000 0.250 110 V C 2.293 178.501 176.094 0.190 0.000 1.061 110 V CA 2.434 64.858 62.300 0.206 0.000 1.064 110 V CB -1.021 30.878 31.823 0.127 0.000 0.670 110 V HN 0.722 nan 8.190 nan 0.000 0.461 111 A N -0.794 122.164 122.820 0.228 0.000 1.940 111 A HA -0.288 4.035 4.320 0.004 0.000 0.219 111 A C 1.930 179.571 177.584 0.096 0.000 1.176 111 A CA 1.924 54.043 52.037 0.136 0.000 0.631 111 A CB -0.864 18.248 19.000 0.188 0.000 0.814 111 A HN 0.745 nan 8.150 nan 0.000 0.446 112 W N 0.690 122.032 121.300 0.069 0.000 2.355 112 W HA -0.204 4.458 4.660 0.004 0.000 0.309 112 W C 2.302 178.809 176.519 -0.021 0.000 1.206 112 W CA 2.094 59.447 57.345 0.013 0.000 1.284 112 W CB -0.186 29.297 29.460 0.040 0.000 1.145 112 W HN 0.264 nan 8.180 nan 0.000 0.502 113 R N 0.124 120.665 120.500 0.069 0.000 2.083 113 R HA -0.194 4.149 4.340 0.004 0.000 0.237 113 R C 1.996 178.144 176.300 -0.252 0.000 1.137 113 R CA 2.000 58.028 56.100 -0.120 0.000 0.951 113 R CB -0.788 29.558 30.300 0.078 0.000 0.851 113 R HN 0.180 nan 8.270 nan 0.000 0.434 114 N N 0.287 118.876 118.700 -0.184 0.000 2.142 114 N HA -0.123 4.619 4.740 0.004 0.000 0.186 114 N C 1.184 176.484 175.510 -0.349 0.000 1.023 114 N CA 1.319 54.234 53.050 -0.225 0.000 0.852 114 N CB 0.013 38.392 38.487 -0.180 0.000 0.998 114 N HN 0.326 nan 8.380 nan 0.000 0.424 115 R N -1.285 118.939 120.500 -0.459 0.000 2.509 115 R HA 0.381 4.724 4.340 0.004 0.000 0.297 115 R C 0.639 176.663 176.300 -0.460 0.000 0.951 115 R CA 0.067 55.810 56.100 -0.595 0.000 1.103 115 R CB -0.204 29.375 30.300 -1.203 0.000 1.283 115 R HN 0.175 nan 8.270 nan 0.000 0.534 116 c N 0.159 118.421 118.600 -0.564 0.000 2.683 116 c HA 0.168 4.740 4.570 0.004 0.000 0.491 116 c C 1.125 174.789 174.090 -0.710 0.000 1.342 116 c CA -0.162 55.832 56.329 -0.559 0.000 2.476 116 c CB 0.142 42.233 42.510 -0.697 0.000 3.150 116 c HN 0.462 nan 8.230 nan 0.000 0.551 117 Q N 2.108 121.193 119.800 -1.192 0.000 2.286 117 Q HA 0.003 4.346 4.340 0.004 0.000 0.290 117 Q C 0.105 175.866 176.000 -0.399 0.000 1.049 117 Q CA 1.033 56.260 55.803 -0.961 0.000 0.923 117 Q CB -0.133 28.022 28.738 -0.972 0.000 1.183 117 Q HN 0.684 nan 8.270 nan 0.000 0.383 118 N N 1.468 120.040 118.700 -0.213 0.000 2.828 118 N HA -0.232 4.510 4.740 0.004 0.000 0.248 118 N C -0.879 174.578 175.510 -0.089 0.000 1.044 118 N CA 0.706 53.691 53.050 -0.107 0.000 0.851 118 N CB -0.437 37.990 38.487 -0.099 0.000 1.136 118 N HN 0.571 nan 8.380 nan 0.000 0.572 119 R N 0.537 120.976 120.500 -0.101 0.000 2.782 119 R HA 0.293 4.636 4.340 0.004 0.000 0.258 119 R C -0.519 175.787 176.300 0.009 0.000 1.055 119 R CA -0.799 55.272 56.100 -0.049 0.000 1.065 119 R CB 0.656 30.922 30.300 -0.056 0.000 1.172 119 R HN -0.034 nan 8.270 nan 0.000 0.510 120 D N 1.766 122.181 120.400 0.026 0.000 2.352 120 D HA 0.057 4.699 4.640 0.004 0.000 0.245 120 D C 0.633 176.987 176.300 0.090 0.000 1.224 120 D CA -0.178 53.847 54.000 0.043 0.000 0.879 120 D CB 1.192 42.003 40.800 0.018 0.000 1.057 120 D HN 0.375 nan 8.370 nan 0.000 0.491 121 V N 2.020 122.023 119.914 0.149 0.000 3.542 121 V HA 0.242 4.364 4.120 0.004 0.000 0.296 121 V C 1.861 178.107 176.094 0.254 0.000 1.364 121 V CA -0.102 62.384 62.300 0.309 0.000 1.118 121 V CB -0.348 31.691 31.823 0.360 0.000 0.972 121 V HN 0.305 nan 8.190 nan 0.000 0.430 122 R N 1.720 122.290 120.500 0.116 0.000 2.127 122 R HA -0.202 4.141 4.340 0.004 0.000 0.238 122 R C 2.414 178.737 176.300 0.037 0.000 1.134 122 R CA 2.110 58.259 56.100 0.083 0.000 0.975 122 R CB -0.347 29.980 30.300 0.046 0.000 0.865 122 R HN 0.891 nan 8.270 nan 0.000 0.447 123 Q N -0.505 119.255 119.800 -0.068 0.000 2.248 123 Q HA -0.216 4.126 4.340 0.004 0.000 0.208 123 Q C 1.047 176.937 176.000 -0.183 0.000 0.984 123 Q CA 1.719 57.414 55.803 -0.179 0.000 0.875 123 Q CB -0.482 28.063 28.738 -0.322 0.000 0.910 123 Q HN 0.417 nan 8.270 nan 0.000 0.433 124 Y N 0.854 121.206 120.300 0.086 0.000 2.439 124 Y HA -0.039 4.513 4.550 0.003 0.000 0.292 124 Y C 2.161 178.103 175.900 0.070 0.000 1.130 124 Y CA 1.005 59.164 58.100 0.099 0.000 1.254 124 Y CB 0.313 38.856 38.460 0.139 0.000 1.000 124 Y HN 0.256 nan 8.280 nan 0.000 0.554 125 V N -4.119 115.898 119.914 0.172 0.000 3.556 125 V HA 0.203 4.326 4.120 0.004 0.000 0.287 125 V C 0.433 176.564 176.094 0.062 0.000 1.422 125 V CA -0.366 62.001 62.300 0.110 0.000 1.038 125 V CB -0.106 31.786 31.823 0.114 0.000 0.850 125 V HN -0.076 nan 8.190 nan 0.000 0.437 126 Q N 2.010 121.836 119.800 0.044 0.000 2.286 126 Q HA 0.323 4.666 4.340 0.004 0.000 0.290 126 Q C 1.487 177.498 176.000 0.018 0.000 1.049 126 Q CA 1.536 57.353 55.803 0.024 0.000 0.923 126 Q CB 0.420 29.162 28.738 0.007 0.000 1.183 126 Q HN 1.032 nan 8.270 nan 0.000 0.383 127 G N 1.855 110.664 108.800 0.016 0.000 2.184 127 G HA2 -0.339 3.623 3.960 0.004 0.000 0.264 127 G HA3 -0.339 3.623 3.960 0.004 0.000 0.264 127 G C 0.834 175.742 174.900 0.013 0.000 0.975 127 G CA 0.283 45.391 45.100 0.012 0.000 0.642 127 G HN 0.668 nan 8.290 nan 0.000 0.536 128 c N 0.562 119.172 118.600 0.017 0.000 2.539 128 c HA 0.509 5.082 4.570 0.004 0.000 0.268 128 c C 2.374 176.472 174.090 0.013 0.000 1.395 128 c CA 0.761 57.099 56.329 0.014 0.000 1.757 128 c CB -1.021 41.498 42.510 0.015 0.000 1.851 128 c HN 2.091 nan 8.230 nan 0.000 0.545 129 G N 0.979 109.789 108.800 0.016 0.000 2.160 129 G HA2 -0.157 3.806 3.960 0.004 0.000 0.244 129 G HA3 -0.157 3.806 3.960 0.004 0.000 0.244 129 G C 0.040 174.950 174.900 0.017 0.000 1.022 129 G CA 0.578 45.687 45.100 0.014 0.000 0.741 129 G HN 0.930 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.122 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 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556