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 1zmn_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 17 V N 4.033 123.980 119.914 0.056 0.000 2.481 17 V HA 0.668 4.787 4.120 -0.001 0.000 0.286 17 V C 1.211 177.330 176.094 0.042 0.000 1.042 17 V CA 0.579 62.911 62.300 0.053 0.000 0.928 17 V CB 1.344 33.201 31.823 0.057 0.000 0.986 17 V HN 1.141 nan 8.190 nan 0.000 0.462 18 G N 3.387 112.204 108.800 0.030 0.000 2.179 18 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.257 18 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.257 18 G C 0.460 175.376 174.900 0.027 0.000 1.010 18 G CA 0.263 45.372 45.100 0.016 0.000 0.736 18 G HN 1.323 nan 8.290 nan 0.000 0.513 19 G N -1.382 107.443 108.800 0.042 0.000 2.642 19 G HA2 0.939 4.898 3.960 -0.001 0.000 0.291 19 G HA3 0.939 4.898 3.960 -0.001 0.000 0.291 19 G C 0.103 175.045 174.900 0.070 0.000 1.345 19 G CA 0.614 45.754 45.100 0.067 0.000 1.043 19 G HN 1.412 nan 8.290 nan 0.000 0.528 20 T N -3.672 110.942 114.554 0.100 0.000 2.865 20 T HA 0.689 5.039 4.350 -0.001 0.000 0.294 20 T C 0.055 174.800 174.700 0.075 0.000 1.119 20 T CA -0.002 62.150 62.100 0.086 0.000 1.007 20 T CB 1.401 70.334 68.868 0.108 0.000 1.225 20 T HN 1.374 nan 8.240 nan 0.000 0.515 21 A N 1.586 124.438 122.820 0.054 0.000 2.540 21 A HA 0.507 4.826 4.320 -0.001 0.000 0.239 21 A C 0.788 178.403 177.584 0.052 0.000 1.061 21 A CA -0.127 51.934 52.037 0.041 0.000 0.758 21 A CB -0.478 18.543 19.000 0.035 0.000 0.991 21 A HN 1.103 nan 8.150 nan 0.000 0.502 22 S N 1.590 117.320 115.700 0.049 0.000 2.617 22 S HA 0.445 4.914 4.470 -0.001 0.000 0.269 22 S C 0.061 174.655 174.600 -0.010 0.000 1.292 22 S CA -0.591 57.654 58.200 0.074 0.000 1.010 22 S CB 0.554 63.856 63.200 0.170 0.000 0.944 22 S HN 0.748 nan 8.310 nan 0.000 0.536 23 V N 4.485 124.339 119.914 -0.100 0.000 2.607 23 V HA 0.353 4.472 4.120 -0.001 0.000 0.289 23 V C 0.898 176.907 176.094 -0.142 0.000 1.053 23 V CA -0.601 61.623 62.300 -0.126 0.000 0.996 23 V CB 0.987 32.699 31.823 -0.185 0.000 0.995 23 V HN 0.913 nan 8.190 nan 0.000 0.476 24 R N 2.941 123.389 120.500 -0.088 0.000 2.538 24 R HA 0.274 4.614 4.340 -0.001 0.000 0.282 24 R C 1.223 177.443 176.300 -0.132 0.000 1.009 24 R CA 1.159 57.217 56.100 -0.071 0.000 1.063 24 R CB -0.149 30.130 30.300 -0.034 0.000 0.945 24 R HN 1.153 nan 8.270 nan 0.000 0.414 25 G N 3.089 111.802 108.800 -0.144 0.000 2.184 25 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.264 25 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.264 25 G C 0.590 175.261 174.900 -0.381 0.000 0.975 25 G CA 0.593 45.572 45.100 -0.202 0.000 0.642 25 G HN 0.798 nan 8.290 nan 0.000 0.536 26 E N -0.958 118.926 120.200 -0.527 0.000 2.208 26 E HA 0.016 4.365 4.350 -0.001 0.000 0.193 26 E C 0.686 176.404 176.600 -1.470 0.000 0.988 26 E CA 0.687 56.502 56.400 -0.975 0.000 0.828 26 E CB -0.019 29.028 29.700 -1.088 0.000 0.763 26 E HN 0.715 nan 8.360 nan 0.000 0.478 27 W N 0.721 121.571 121.300 -0.749 0.000 1.890 27 W HA 0.323 4.982 4.660 -0.001 0.000 0.293 27 W C -1.958 173.897 176.519 -1.106 0.000 0.895 27 W CA -1.646 54.934 57.345 -1.274 0.000 1.968 27 W CB 1.186 30.079 29.460 -0.945 0.000 2.198 27 W HN 0.010 nan 8.180 nan 0.000 0.401 28 P HA -0.213 nan 4.420 nan 0.000 0.222 28 P C 0.822 178.053 177.300 -0.115 0.000 1.142 28 P CA 1.714 64.627 63.100 -0.312 0.000 0.788 28 P CB 0.040 31.633 31.700 -0.179 0.000 0.767 29 W N -0.208 121.117 121.300 0.041 0.000 2.863 29 W HA 0.327 4.986 4.660 -0.001 0.000 0.258 29 W C 0.797 177.379 176.519 0.106 0.000 1.298 29 W CA -0.464 56.913 57.345 0.053 0.000 1.451 29 W CB -1.425 28.051 29.460 0.027 0.000 1.107 29 W HN -0.140 nan 8.180 nan 0.000 0.641 30 Q N 2.971 122.742 119.800 -0.047 0.000 2.297 30 Q HA 0.317 4.656 4.340 -0.001 0.000 0.267 30 Q C -0.234 175.930 176.000 0.274 0.000 1.006 30 Q CA -0.143 55.730 55.803 0.117 0.000 0.896 30 Q CB 1.023 29.739 28.738 -0.037 0.000 1.186 30 Q HN 0.240 nan 8.270 nan 0.000 0.392 31 V N 0.824 120.945 119.914 0.345 0.000 2.960 31 V HA 0.796 4.916 4.120 -0.001 0.000 0.315 31 V C -0.455 175.899 176.094 0.433 0.000 1.087 31 V CA -0.636 61.876 62.300 0.353 0.000 0.982 31 V CB 1.961 33.937 31.823 0.255 0.000 1.039 31 V HN 0.767 nan 8.190 nan 0.000 0.437 32 T N 3.257 117.976 114.554 0.275 0.000 2.770 32 T HA 0.600 4.949 4.350 -0.001 0.000 0.283 32 T C -0.947 173.921 174.700 0.280 0.000 0.988 32 T CA -0.390 61.840 62.100 0.217 0.000 0.957 32 T CB 0.787 69.480 68.868 -0.292 0.000 0.930 32 T HN 0.998 nan 8.240 nan 0.000 0.443 33 L N 6.849 128.214 121.223 0.237 0.000 2.264 33 L HA 0.509 4.849 4.340 -0.001 0.000 0.289 33 L C -0.386 176.596 176.870 0.187 0.000 1.044 33 L CA -0.062 54.878 54.840 0.167 0.000 0.807 33 L CB 0.355 42.452 42.059 0.063 0.000 1.192 33 L HN 0.761 nan 8.230 nan 0.000 0.425 34 H N 2.340 121.424 119.070 0.024 0.000 2.616 34 H HA 0.436 4.991 4.556 -0.001 0.000 0.353 34 H C -0.732 174.569 175.328 -0.044 0.000 1.170 34 H CA -0.865 55.175 56.048 -0.013 0.000 1.212 34 H CB 2.131 31.937 29.762 0.074 0.000 1.653 34 H HN 0.587 nan 8.280 nan 0.000 0.537 35 T N 0.578 115.152 114.554 0.033 0.000 2.885 35 T HA 0.171 4.520 4.350 -0.001 0.000 0.285 35 T C -0.204 174.492 174.700 -0.008 0.000 1.019 35 T CA -0.841 61.254 62.100 -0.007 0.000 1.010 35 T CB 0.778 69.625 68.868 -0.035 0.000 1.022 35 T HN 0.700 nan 8.240 nan 0.000 0.466 36 T N 3.347 117.888 114.554 -0.022 0.000 3.151 36 T HA 0.539 4.888 4.350 -0.001 0.000 0.332 36 T C 0.082 174.770 174.700 -0.020 0.000 1.245 36 T CA -0.729 61.356 62.100 -0.026 0.000 1.019 36 T CB -0.782 68.056 68.868 -0.049 0.000 1.109 36 T HN 1.139 nan 8.240 nan 0.000 0.621 37 R N -0.384 120.036 120.500 -0.133 0.000 3.415 37 R HA -0.190 4.149 4.340 -0.001 0.000 0.423 37 R C -1.166 174.777 176.300 -0.596 0.000 0.781 37 R CA -0.548 55.380 56.100 -0.285 0.000 1.292 37 R CB -1.578 28.642 30.300 -0.133 0.000 2.124 37 R HN 0.752 nan 8.270 nan 0.000 0.482 38 H N 1.604 120.209 119.070 -0.775 0.000 2.886 38 H HA 0.283 4.839 4.556 -0.001 0.000 0.329 38 H C 0.657 175.847 175.328 -0.230 0.000 1.044 38 H CA 0.677 56.338 56.048 -0.644 0.000 1.456 38 H CB 1.048 30.603 29.762 -0.344 0.000 1.464 38 H HN 0.496 nan 8.280 nan 0.000 0.573 39 L N 3.852 124.651 121.223 -0.708 0.000 2.515 39 L HA 0.358 4.697 4.340 -0.001 0.000 0.202 39 L C -0.281 176.294 176.870 -0.493 0.000 1.056 39 L CA 0.799 55.380 54.840 -0.431 0.000 0.847 39 L CB 0.446 42.372 42.059 -0.221 0.000 1.131 39 L HN 0.687 nan 8.230 nan 0.000 0.484 40 c N -1.495 116.761 118.600 -0.573 0.000 3.321 40 c HA 0.752 5.322 4.570 -0.001 0.000 0.329 40 c C 0.430 174.551 174.090 0.052 0.000 1.394 40 c CA -0.685 55.522 56.329 -0.203 0.000 1.291 40 c CB 1.007 43.448 42.510 -0.115 0.000 1.606 40 c HN 0.543 nan 8.230 nan 0.000 0.463 41 G N -0.291 108.649 108.800 0.234 0.000 2.531 41 G HA2 0.769 4.729 3.960 -0.001 0.000 0.313 41 G HA3 0.769 4.729 3.960 -0.001 0.000 0.313 41 G C -0.321 174.713 174.900 0.222 0.000 1.238 41 G CA 0.233 45.546 45.100 0.356 0.000 0.994 41 G HN 1.435 nan 8.290 nan 0.000 0.493 42 G N -1.775 107.173 108.800 0.247 0.000 2.576 42 G HA2 0.518 4.477 3.960 -0.001 0.000 0.290 42 G HA3 0.518 4.477 3.960 -0.001 0.000 0.290 42 G C -1.376 173.665 174.900 0.233 0.000 1.442 42 G CA -0.318 44.901 45.100 0.198 0.000 0.792 42 G HN 0.824 nan 8.290 nan 0.000 0.491 43 S N -0.326 115.506 115.700 0.220 0.000 2.532 43 S HA 0.521 4.990 4.470 -0.001 0.000 0.299 43 S C -0.086 174.652 174.600 0.230 0.000 1.105 43 S CA -0.456 57.906 58.200 0.271 0.000 1.018 43 S CB 1.326 64.672 63.200 0.243 0.000 1.021 43 S HN 0.542 nan 8.310 nan 0.000 0.483 44 I N 4.068 124.793 120.570 0.258 0.000 2.452 44 I HA 0.173 4.342 4.170 -0.001 0.000 0.287 44 I C 1.023 177.247 176.117 0.179 0.000 1.079 44 I CA 0.200 61.624 61.300 0.207 0.000 1.387 44 I CB 0.355 38.478 38.000 0.206 0.000 1.404 44 I HN 0.728 nan 8.210 nan 0.000 0.522 45 I N 2.367 123.044 120.570 0.178 0.000 4.240 45 I HA 0.575 4.745 4.170 -0.001 0.000 0.331 45 I C 0.600 176.821 176.117 0.174 0.000 1.381 45 I CA -0.189 61.190 61.300 0.131 0.000 1.136 45 I CB 0.651 38.715 38.000 0.106 0.000 1.137 45 I HN 0.526 nan 8.210 nan 0.000 0.411 46 G N 1.626 110.590 108.800 0.274 0.000 2.646 46 G HA2 0.168 4.128 3.960 -0.001 0.000 0.291 46 G HA3 0.168 4.128 3.960 -0.001 0.000 0.291 46 G C -0.150 174.950 174.900 0.333 0.000 1.445 46 G CA -0.058 45.251 45.100 0.349 0.000 0.814 46 G HN 0.150 nan 8.290 nan 0.000 0.495 47 N N -0.664 118.187 118.700 0.252 0.000 2.348 47 N HA -0.123 4.616 4.740 -0.001 0.000 0.185 47 N C 0.773 176.201 175.510 -0.136 0.000 1.019 47 N CA 1.985 55.011 53.050 -0.040 0.000 0.880 47 N CB 0.255 38.635 38.487 -0.179 0.000 0.965 47 N HN 0.692 nan 8.380 nan 0.000 0.437 52 I N 3.997 124.723 120.570 0.260 0.000 2.404 52 I HA 0.403 4.573 4.170 -0.001 0.000 0.293 52 I C -0.543 175.706 176.117 0.220 0.000 0.992 52 I CA -1.124 60.293 61.300 0.194 0.000 1.149 52 I CB 1.338 39.414 38.000 0.127 0.000 1.315 52 I HN 0.330 nan 8.210 nan 0.000 0.446 53 L N 6.147 127.484 121.223 0.190 0.000 2.282 53 L HA 0.659 4.998 4.340 -0.001 0.000 0.288 53 L C 0.090 177.039 176.870 0.132 0.000 1.033 53 L CA 0.653 55.595 54.840 0.170 0.000 0.807 53 L CB 1.455 43.605 42.059 0.151 0.000 1.209 53 L HN 0.812 nan 8.230 nan 0.000 0.423 54 T N 2.990 117.603 114.554 0.098 0.000 2.618 54 T HA 0.821 5.171 4.350 -0.001 0.000 0.293 54 T C -1.394 173.291 174.700 -0.025 0.000 1.093 54 T CA -0.045 62.084 62.100 0.048 0.000 1.061 54 T CB 1.092 69.985 68.868 0.041 0.000 1.498 54 T HN 0.784 nan 8.240 nan 0.000 0.494 55 A N 0.551 123.316 122.820 -0.093 0.000 2.301 55 A HA 0.745 5.065 4.320 -0.001 0.000 0.312 55 A C 1.401 178.796 177.584 -0.315 0.000 1.182 55 A CA 0.215 52.142 52.037 -0.184 0.000 0.826 55 A CB 0.473 19.362 19.000 -0.186 0.000 1.134 55 A HN 1.176 nan 8.150 nan 0.000 0.501 56 A N 1.560 124.142 122.820 -0.397 0.000 1.908 56 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 56 A C 1.791 179.025 177.584 -0.583 0.000 1.181 56 A CA 1.827 53.506 52.037 -0.596 0.000 0.627 56 A CB -1.062 17.258 19.000 -1.133 0.000 0.818 56 A HN 1.123 nan 8.150 nan 0.000 0.445 57 H N -1.942 116.856 119.070 -0.454 0.000 2.567 57 H HA -0.022 4.533 4.556 -0.001 0.000 0.276 57 H C 0.491 175.793 175.328 -0.044 0.000 1.016 57 H CA 1.013 57.012 56.048 -0.082 0.000 1.186 57 H CB -0.827 28.990 29.762 0.090 0.000 1.351 57 H HN 0.326 nan 8.280 nan 0.000 0.605 58 c N 2.799 121.034 118.600 -0.608 0.000 3.479 58 c HA 0.272 4.841 4.570 -0.001 0.000 0.546 58 c C 0.071 174.064 174.090 -0.160 0.000 1.207 58 c CA 0.027 56.114 56.329 -0.403 0.000 1.334 58 c CB -2.418 39.875 42.510 -0.361 0.000 1.611 58 c HN 0.529 nan 8.230 nan 0.000 0.640 59 V N 1.277 121.201 119.914 0.017 0.000 2.793 59 V HA -0.066 4.054 4.120 -0.001 0.000 0.393 59 V C 0.511 176.615 176.094 0.017 0.000 0.742 59 V CA -0.245 62.062 62.300 0.011 0.000 1.909 59 V CB -0.850 30.975 31.823 0.003 0.000 2.412 59 V HN 0.634 nan 8.190 nan 0.000 0.477 60 E N 1.266 121.475 120.200 0.014 0.000 2.299 60 E HA 0.139 4.488 4.350 -0.001 0.000 0.193 60 E C 0.873 177.482 176.600 0.016 0.000 0.998 60 E CA 1.007 57.417 56.400 0.017 0.000 0.851 60 E CB 0.916 30.625 29.700 0.014 0.000 0.795 60 E HN 0.637 nan 8.360 nan 0.000 0.492 61 S N 0.039 115.747 115.700 0.013 0.000 2.541 61 S HA 0.242 4.712 4.470 -0.001 0.000 0.271 61 S C -2.334 172.272 174.600 0.010 0.000 1.133 61 S CA -1.457 56.750 58.200 0.012 0.000 0.876 61 S CB 1.851 65.057 63.200 0.010 0.000 1.105 61 S HN -0.232 nan 8.310 nan 0.000 0.470 62 P HA 0.061 nan 4.420 nan 0.000 0.233 62 P C 0.703 178.009 177.300 0.009 0.000 1.167 62 P CA 0.464 63.571 63.100 0.011 0.000 0.770 62 P CB 0.083 31.791 31.700 0.013 0.000 0.837 63 K N 0.538 120.943 120.400 0.008 0.000 2.209 63 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 63 K C 2.012 178.609 176.600 -0.004 0.000 1.048 63 K CA 1.258 57.550 56.287 0.008 0.000 0.940 63 K CB -0.460 32.046 32.500 0.009 0.000 0.729 63 K HN 0.353 nan 8.250 nan 0.000 0.451 64 I N -1.503 119.061 120.570 -0.010 0.000 3.684 64 I HA 0.093 4.262 4.170 -0.001 0.000 0.304 64 I C 0.102 176.198 176.117 -0.035 0.000 1.278 64 I CA -0.085 61.201 61.300 -0.023 0.000 1.272 64 I CB -0.026 37.964 38.000 -0.016 0.000 1.029 64 I HN -0.126 nan 8.210 nan 0.000 0.458 65 L N 2.102 123.310 121.223 -0.027 0.000 2.357 65 L HA 0.566 4.905 4.340 -0.001 0.000 0.273 65 L C -0.026 176.804 176.870 -0.066 0.000 1.080 65 L CA -0.460 54.366 54.840 -0.024 0.000 0.803 65 L CB 1.183 43.242 42.059 0.001 0.000 1.174 65 L HN 0.172 nan 8.230 nan 0.000 0.443 66 R N 1.721 122.172 120.500 -0.081 0.000 2.515 66 R HA 0.517 4.856 4.340 -0.001 0.000 0.291 66 R C -1.566 174.670 176.300 -0.106 0.000 1.046 66 R CA -0.652 55.312 56.100 -0.227 0.000 0.914 66 R CB 2.551 32.487 30.300 -0.606 0.000 1.191 66 R HN 0.286 nan 8.270 nan 0.000 0.435 67 V N 4.244 124.134 119.914 -0.040 0.000 2.394 67 V HA 0.376 4.496 4.120 -0.001 0.000 0.282 67 V C -0.947 175.150 176.094 0.005 0.000 1.031 67 V CA -0.577 61.764 62.300 0.068 0.000 0.881 67 V CB 1.032 32.947 31.823 0.153 0.000 0.982 67 V HN 0.573 nan 8.190 nan 0.000 0.451 68 Y N 2.851 123.217 120.300 0.111 0.000 2.335 68 Y HA 0.570 5.120 4.550 -0.001 0.000 0.338 68 Y C 0.704 176.695 175.900 0.153 0.000 0.977 68 Y CA -0.429 57.727 58.100 0.093 0.000 1.114 68 Y CB 2.042 40.431 38.460 -0.117 0.000 1.182 68 Y HN 0.704 nan 8.280 nan 0.000 0.463 69 S N 0.432 116.348 115.700 0.360 0.000 2.664 69 S HA 0.703 5.172 4.470 -0.001 0.000 0.304 69 S C 0.709 175.452 174.600 0.239 0.000 1.099 69 S CA -0.452 57.927 58.200 0.297 0.000 1.003 69 S CB 1.545 64.936 63.200 0.318 0.000 1.092 69 S HN 1.411 nan 8.310 nan 0.000 0.525 70 G N 0.346 109.260 108.800 0.189 0.000 2.249 70 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.273 70 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.273 70 G C -0.201 174.778 174.900 0.132 0.000 1.036 70 G CA 0.203 45.385 45.100 0.137 0.000 0.824 70 G HN 0.657 nan 8.290 nan 0.000 0.504 71 I N -0.412 120.262 120.570 0.174 0.000 2.412 71 I HA 0.464 4.633 4.170 -0.001 0.000 0.296 71 I C 1.034 177.318 176.117 0.279 0.000 0.987 71 I CA -0.791 60.602 61.300 0.154 0.000 1.180 71 I CB 1.456 39.479 38.000 0.039 0.000 1.340 71 I HN 0.101 nan 8.210 nan 0.000 0.455 72 L N 6.450 127.802 121.223 0.216 0.000 2.435 72 L HA 0.353 4.693 4.340 -0.001 0.000 0.195 72 L C 0.267 177.349 176.870 0.354 0.000 1.072 72 L CA 1.092 56.091 54.840 0.266 0.000 0.833 72 L CB 0.100 42.236 42.059 0.129 0.000 1.081 72 L HN 0.591 nan 8.230 nan 0.000 0.485 73 N N -0.313 118.495 118.700 0.181 0.000 2.399 73 N HA 0.212 4.952 4.740 -0.001 0.000 0.295 73 N C 0.158 175.659 175.510 -0.015 0.000 1.048 73 N CA -0.559 52.569 53.050 0.129 0.000 0.886 73 N CB 1.235 39.765 38.487 0.072 0.000 1.185 73 N HN 0.086 nan 8.380 nan 0.000 0.487 74 Q N 1.163 120.909 119.800 -0.091 0.000 2.234 74 Q HA -0.141 4.198 4.340 -0.001 0.000 0.206 74 Q C 1.678 177.600 176.000 -0.130 0.000 0.980 74 Q CA 0.940 56.617 55.803 -0.210 0.000 0.869 74 Q CB -0.305 28.312 28.738 -0.203 0.000 0.912 74 Q HN 0.801 nan 8.270 nan 0.000 0.436 75 A N 1.205 123.987 122.820 -0.065 0.000 2.024 75 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 75 A C 1.828 179.376 177.584 -0.060 0.000 1.164 75 A CA 1.326 53.334 52.037 -0.049 0.000 0.643 75 A CB -0.353 18.636 19.000 -0.019 0.000 0.806 75 A HN 0.429 nan 8.150 nan 0.000 0.451 76 E N -0.432 119.727 120.200 -0.068 0.000 2.338 76 E HA -0.029 4.320 4.350 -0.001 0.000 0.197 76 E C -0.107 176.430 176.600 -0.105 0.000 1.007 76 E CA 0.242 56.605 56.400 -0.063 0.000 0.849 76 E CB -0.175 29.500 29.700 -0.043 0.000 0.774 76 E HN 0.651 nan 8.360 nan 0.000 0.506 77 I N 1.656 122.111 120.570 -0.192 0.000 2.322 77 I HA 0.222 4.392 4.170 -0.001 0.000 0.292 77 I C 0.127 176.146 176.117 -0.165 0.000 1.060 77 I CA -0.472 60.648 61.300 -0.300 0.000 1.309 77 I CB 0.813 38.427 38.000 -0.643 0.000 1.415 77 I HN -0.022 nan 8.210 nan 0.000 0.492 78 A N 5.316 128.088 122.820 -0.081 0.000 2.443 78 A HA 0.488 4.808 4.320 -0.001 0.000 0.278 78 A C 0.767 178.366 177.584 0.025 0.000 1.252 78 A CA -0.572 51.450 52.037 -0.025 0.000 0.816 78 A CB 0.926 19.920 19.000 -0.011 0.000 1.369 78 A HN 0.699 nan 8.150 nan 0.000 0.446 79 E N 0.234 120.453 120.200 0.031 0.000 2.204 79 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 79 E C -0.484 176.167 176.600 0.084 0.000 0.990 79 E CA 1.234 57.669 56.400 0.058 0.000 0.821 79 E CB -0.206 29.517 29.700 0.037 0.000 0.750 79 E HN 0.682 nan 8.360 nan 0.000 0.477 80 D N 1.349 121.784 120.400 0.060 0.000 2.494 80 D HA 0.058 4.697 4.640 -0.001 0.000 0.217 80 D C -0.641 175.699 176.300 0.066 0.000 1.153 80 D CA -0.386 53.646 54.000 0.053 0.000 0.954 80 D CB 0.491 41.306 40.800 0.025 0.000 1.034 80 D HN -0.110 nan 8.370 nan 0.000 0.518 81 S N 0.903 116.631 115.700 0.047 0.000 2.542 81 S HA 0.847 5.317 4.470 -0.001 0.000 0.293 81 S C -0.530 173.940 174.600 -0.217 0.000 1.089 81 S CA -0.992 57.102 58.200 -0.176 0.000 0.961 81 S CB 1.239 64.280 63.200 -0.266 0.000 1.062 81 S HN 0.450 nan 8.310 nan 0.000 0.483 82 F N -1.238 118.414 119.950 -0.496 0.000 2.715 82 F HA 0.861 5.387 4.527 -0.001 0.000 0.318 82 F C -1.934 173.436 175.800 -0.717 0.000 1.141 82 F CA -2.002 55.541 58.000 -0.762 0.000 0.950 82 F CB 0.612 38.944 39.000 -1.113 0.000 1.374 82 F HN 0.448 nan 8.300 nan 0.000 0.477 83 F N 1.331 121.228 119.950 -0.088 0.000 2.415 83 F HA 0.681 5.208 4.527 -0.001 0.000 0.348 83 F C 0.871 176.727 175.800 0.094 0.000 1.119 83 F CA -0.808 57.147 58.000 -0.075 0.000 1.069 83 F CB 1.588 40.546 39.000 -0.071 0.000 1.124 83 F HN 0.831 nan 8.300 nan 0.000 0.472 84 G N 1.662 110.583 108.800 0.201 0.000 2.539 84 G HA2 0.477 4.437 3.960 -0.001 0.000 0.258 84 G HA3 0.477 4.437 3.960 -0.001 0.000 0.258 84 G C -1.108 173.853 174.900 0.102 0.000 1.202 84 G CA -0.500 44.715 45.100 0.192 0.000 0.851 84 G HN 0.457 nan 8.290 nan 0.000 0.556 85 V N 1.074 121.024 119.914 0.061 0.000 2.370 85 V HA 0.217 4.337 4.120 -0.001 0.000 0.283 85 V C 1.035 177.125 176.094 -0.007 0.000 1.023 85 V CA -0.334 61.974 62.300 0.014 0.000 0.857 85 V CB 1.284 33.118 31.823 0.018 0.000 0.985 85 V HN 0.995 nan 8.190 nan 0.000 0.443 86 Q N 3.518 123.291 119.800 -0.046 0.000 2.250 86 Q HA 0.136 4.476 4.340 -0.001 0.000 0.200 86 Q C 0.582 176.563 176.000 -0.032 0.000 0.941 86 Q CA 0.957 56.731 55.803 -0.048 0.000 0.872 86 Q CB 0.640 29.324 28.738 -0.090 0.000 0.965 86 Q HN 0.826 nan 8.270 nan 0.000 0.480 87 E N -0.230 119.949 120.200 -0.034 0.000 2.363 87 E HA 0.333 4.682 4.350 -0.001 0.000 0.281 87 E C -1.631 174.994 176.600 0.042 0.000 0.953 87 E CA -0.445 55.960 56.400 0.009 0.000 0.778 87 E CB 1.500 31.212 29.700 0.021 0.000 1.220 87 E HN 0.183 nan 8.360 nan 0.000 0.431 88 I N 5.145 125.752 120.570 0.061 0.000 2.330 88 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 88 I C -0.349 175.837 176.117 0.116 0.000 1.001 88 I CA -0.619 60.731 61.300 0.082 0.000 1.193 88 I CB 1.142 39.176 38.000 0.056 0.000 1.345 88 I HN 0.410 nan 8.210 nan 0.000 0.461 89 I N 7.592 128.263 120.570 0.168 0.000 2.354 89 I HA 0.413 4.582 4.170 -0.001 0.000 0.286 89 I C -0.245 176.041 176.117 0.281 0.000 1.007 89 I CA -0.357 61.066 61.300 0.205 0.000 1.167 89 I CB 1.101 39.215 38.000 0.191 0.000 1.320 89 I HN 0.380 nan 8.210 nan 0.000 0.458 90 I N 4.912 125.625 120.570 0.237 0.000 2.412 90 I HA 0.244 4.413 4.170 -0.001 0.000 0.296 90 I C 0.494 176.787 176.117 0.294 0.000 0.987 90 I CA -0.825 60.597 61.300 0.203 0.000 1.180 90 I CB 1.250 39.316 38.000 0.110 0.000 1.340 90 I HN 0.518 nan 8.210 nan 0.000 0.455 91 H N 6.324 125.440 119.070 0.077 0.000 3.125 91 H HA -0.072 4.483 4.556 -0.001 0.000 0.310 91 H C 0.548 175.931 175.328 0.091 0.000 0.980 91 H CA 0.317 56.351 56.048 -0.023 0.000 1.422 91 H CB 0.860 30.366 29.762 -0.426 0.000 1.432 91 H HN 0.669 nan 8.280 nan 0.000 0.577 92 D N 2.811 123.318 120.400 0.177 0.000 2.309 92 D HA -0.179 4.461 4.640 -0.001 0.000 0.212 92 D C 0.990 177.371 176.300 0.134 0.000 0.968 92 D CA 1.059 55.150 54.000 0.152 0.000 0.882 92 D CB -0.077 40.774 40.800 0.085 0.000 0.918 92 D HN 0.605 nan 8.370 nan 0.000 0.503 93 Q N -1.277 118.661 119.800 0.230 0.000 2.319 93 Q HA 0.026 4.365 4.340 -0.001 0.000 0.202 93 Q C -0.345 175.519 176.000 -0.227 0.000 0.896 93 Q CA -0.398 55.279 55.803 -0.210 0.000 0.942 93 Q CB 0.201 28.431 28.738 -0.846 0.000 1.083 93 Q HN 0.422 nan 8.270 nan 0.000 0.510 94 Y N 1.095 121.350 120.300 -0.075 0.000 2.359 94 Y HA 0.003 4.552 4.550 -0.001 0.000 0.330 94 Y C 0.616 176.506 175.900 -0.016 0.000 1.143 94 Y CA 0.701 58.789 58.100 -0.019 0.000 1.318 94 Y CB 0.591 39.064 38.460 0.022 0.000 1.234 94 Y HN -0.206 nan 8.280 nan 0.000 0.522 95 K N 5.192 125.001 120.400 -0.986 0.000 2.485 95 K HA 0.280 4.599 4.320 -0.001 0.000 0.200 95 K C -0.919 175.053 176.600 -1.048 0.000 1.344 95 K CA 0.381 56.201 56.287 -0.778 0.000 0.948 95 K CB 0.743 33.022 32.500 -0.369 0.000 1.454 95 K HN 0.782 nan 8.250 nan 0.000 0.502 96 M N -2.456 116.568 119.600 -0.960 0.000 2.562 96 M HA 0.507 4.987 4.480 -0.001 0.000 0.281 96 M C -0.154 176.088 176.300 -0.097 0.000 1.195 96 M CA -0.605 54.431 55.300 -0.439 0.000 0.888 96 M CB 1.641 34.078 32.600 -0.272 0.000 1.731 96 M HN -0.036 nan 8.290 nan 0.000 0.493 97 A N 1.220 124.084 122.820 0.073 0.000 1.896 97 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 97 A C 1.625 179.023 177.584 -0.311 0.000 1.206 97 A CA 2.645 54.674 52.037 -0.013 0.000 0.647 97 A CB -1.139 17.716 19.000 -0.241 0.000 0.828 97 A HN 0.988 nan 8.150 nan 0.000 0.455 98 E N -0.281 119.479 120.200 -0.734 0.000 2.333 98 E HA -0.078 4.272 4.350 -0.001 0.000 0.198 98 E C 1.744 178.126 176.600 -0.363 0.000 1.007 98 E CA 1.045 56.793 56.400 -1.086 0.000 0.845 98 E CB -0.108 28.973 29.700 -1.032 0.000 0.766 98 E HN 0.554 nan 8.360 nan 0.000 0.507 99 S N -0.457 115.125 115.700 -0.196 0.000 2.548 99 S HA 0.245 4.715 4.470 -0.001 0.000 0.215 99 S C 0.597 175.221 174.600 0.041 0.000 0.976 99 S CA 0.300 58.463 58.200 -0.063 0.000 0.908 99 S CB 0.759 63.904 63.200 -0.091 0.000 0.781 99 S HN 0.491 nan 8.310 nan 0.000 0.519 100 G N 0.382 109.219 108.800 0.063 0.000 2.526 100 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.250 100 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.250 100 G C -0.422 174.566 174.900 0.146 0.000 1.289 100 G CA -0.472 44.660 45.100 0.054 0.000 0.947 100 G HN 0.259 nan 8.290 nan 0.000 0.517 101 Y N -1.333 118.952 120.300 -0.025 0.000 3.978 101 Y HA -0.192 4.358 4.550 -0.000 0.000 0.219 101 Y C 1.103 176.907 175.900 -0.160 0.000 1.153 101 Y CA 1.383 59.346 58.100 -0.228 0.000 1.718 101 Y CB -1.122 37.152 38.460 -0.310 0.000 1.541 101 Y HN 0.738 nan 8.280 nan 0.000 0.640 102 D N 1.651 122.052 120.400 0.000 0.000 2.551 102 D HA 0.391 5.030 4.640 -0.001 0.000 0.223 102 D C -0.151 176.008 176.300 -0.235 0.000 1.144 102 D CA 0.355 54.334 54.000 -0.034 0.000 1.025 102 D CB -0.340 40.546 40.800 0.143 0.000 1.085 102 D HN 0.453 nan 8.370 nan 0.000 0.506 103 I N 0.821 121.167 120.570 -0.372 0.000 2.752 103 I HA 0.666 4.835 4.170 -0.001 0.000 0.295 103 I C -1.846 174.116 176.117 -0.258 0.000 1.219 103 I CA -0.594 60.481 61.300 -0.375 0.000 1.030 103 I CB 1.737 39.319 38.000 -0.696 0.000 1.259 103 I HN 0.236 nan 8.210 nan 0.000 0.423 104 A N 7.083 129.879 122.820 -0.041 0.000 2.594 104 A HA 0.799 5.119 4.320 -0.001 0.000 0.295 104 A C -2.131 175.611 177.584 0.263 0.000 1.071 104 A CA -0.530 51.593 52.037 0.145 0.000 0.685 104 A CB 1.742 20.749 19.000 0.011 0.000 1.285 104 A HN 0.629 nan 8.150 nan 0.000 0.405 105 L N 1.297 122.726 121.223 0.343 0.000 2.334 105 L HA 0.599 4.939 4.340 -0.001 0.000 0.276 105 L C -0.921 176.125 176.870 0.292 0.000 1.014 105 L CA -0.519 54.514 54.840 0.321 0.000 0.815 105 L CB 1.768 43.991 42.059 0.274 0.000 1.268 105 L HN 0.606 nan 8.230 nan 0.000 0.428 106 L N 3.591 124.977 121.223 0.271 0.000 2.298 106 L HA 0.455 4.795 4.340 -0.001 0.000 0.284 106 L C -0.230 176.658 176.870 0.030 0.000 1.013 106 L CA -0.532 54.391 54.840 0.138 0.000 0.824 106 L CB 1.694 43.803 42.059 0.082 0.000 1.221 106 L HN 0.519 nan 8.230 nan 0.000 0.418 107 K N 4.846 125.154 120.400 -0.152 0.000 2.262 107 K HA 0.476 4.796 4.320 -0.001 0.000 0.282 107 K C -0.603 175.768 176.600 -0.382 0.000 1.066 107 K CA -0.554 55.345 56.287 -0.646 0.000 0.901 107 K CB 0.754 32.844 32.500 -0.684 0.000 1.089 107 K HN 0.533 nan 8.250 nan 0.000 0.476 108 L N 3.891 124.873 121.223 -0.403 0.000 2.417 108 L HA 0.097 4.437 4.340 -0.001 0.000 0.268 108 L C 1.385 178.150 176.870 -0.175 0.000 1.158 108 L CA -0.080 54.633 54.840 -0.211 0.000 0.819 108 L CB 0.764 42.694 42.059 -0.215 0.000 1.112 108 L HN 0.765 nan 8.230 nan 0.000 0.458 109 E N 0.141 120.302 120.200 -0.065 0.000 2.268 109 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 109 E C 0.149 176.721 176.600 -0.048 0.000 0.995 109 E CA 1.024 57.391 56.400 -0.055 0.000 0.836 109 E CB 0.215 29.902 29.700 -0.021 0.000 0.763 109 E HN 0.802 nan 8.360 nan 0.000 0.491 110 T N -1.881 112.673 114.554 0.001 0.000 2.883 110 T HA 0.327 4.677 4.350 -0.001 0.000 0.296 110 T C -0.066 174.640 174.700 0.009 0.000 1.117 110 T CA -1.071 61.041 62.100 0.021 0.000 1.006 110 T CB 1.817 70.722 68.868 0.062 0.000 1.191 110 T HN -0.042 nan 8.240 nan 0.000 0.508 111 T N -0.368 114.170 114.554 -0.026 0.000 2.897 111 T HA 0.553 4.902 4.350 -0.001 0.000 0.294 111 T C 0.183 174.842 174.700 -0.068 0.000 1.004 111 T CA -0.742 61.292 62.100 -0.110 0.000 1.106 111 T CB 0.640 69.434 68.868 -0.124 0.000 0.949 111 T HN 0.612 nan 8.240 nan 0.000 0.520 112 V N 3.711 123.460 119.914 -0.275 0.000 2.488 112 V HA 0.207 4.326 4.120 -0.001 0.000 0.277 112 V C 0.426 176.390 176.094 -0.217 0.000 1.046 112 V CA -0.887 61.269 62.300 -0.239 0.000 0.986 112 V CB 0.417 32.026 31.823 -0.357 0.000 0.989 112 V HN 0.845 nan 8.190 nan 0.000 0.475 113 N N 4.320 123.010 118.700 -0.016 0.000 2.415 113 N HA 0.243 4.983 4.740 -0.001 0.000 0.246 113 N C -0.534 175.011 175.510 0.058 0.000 1.078 113 N CA -0.299 52.715 53.050 -0.060 0.000 0.942 113 N CB 0.582 39.079 38.487 0.016 0.000 1.140 113 N HN 0.471 nan 8.380 nan 0.000 0.501 114 Y N 1.272 121.602 120.300 0.051 0.000 2.683 114 Y HA 0.254 4.804 4.550 -0.000 0.000 0.340 114 Y C 1.068 176.998 175.900 0.050 0.000 1.245 114 Y CA -0.647 57.485 58.100 0.053 0.000 1.485 114 Y CB 0.156 38.646 38.460 0.050 0.000 1.328 114 Y HN 0.523 nan 8.280 nan 0.000 0.603 115 A N 1.437 124.393 122.820 0.226 0.000 2.511 115 A HA 0.358 4.678 4.320 -0.001 0.000 0.293 115 A C 0.399 178.032 177.584 0.081 0.000 1.098 115 A CA -0.567 51.545 52.037 0.125 0.000 0.643 115 A CB 0.487 19.547 19.000 0.101 0.000 1.302 115 A HN 0.536 nan 8.150 nan 0.000 0.446 116 D N 0.495 120.923 120.400 0.045 0.000 2.263 116 D HA -0.106 4.534 4.640 -0.001 0.000 0.208 116 D C 1.940 178.236 176.300 -0.008 0.000 0.971 116 D CA 2.015 56.021 54.000 0.010 0.000 0.867 116 D CB 0.078 40.875 40.800 -0.005 0.000 0.929 116 D HN 0.577 nan 8.370 nan 0.000 0.492 117 S N -0.571 115.141 115.700 0.020 0.000 2.503 117 S HA -0.025 4.444 4.470 -0.001 0.000 0.217 117 S C 0.748 175.375 174.600 0.045 0.000 0.999 117 S CA -0.269 57.942 58.200 0.017 0.000 0.914 117 S CB 0.197 63.420 63.200 0.039 0.000 0.782 117 S HN 0.327 nan 8.310 nan 0.000 0.520 118 Q N 0.726 120.577 119.800 0.084 0.000 2.371 118 Q HA 0.573 4.912 4.340 -0.001 0.000 0.244 118 Q C -1.070 175.022 176.000 0.153 0.000 0.882 118 Q CA -0.965 54.916 55.803 0.130 0.000 0.866 118 Q CB 1.450 30.302 28.738 0.190 0.000 1.399 118 Q HN 0.545 nan 8.270 nan 0.000 0.432 122 I N 0.531 121.035 120.570 -0.110 0.000 2.412 122 I HA 0.399 4.568 4.170 -0.001 0.000 0.296 122 I C 0.081 176.036 176.117 -0.269 0.000 0.987 122 I CA -0.303 60.733 61.300 -0.439 0.000 1.180 122 I CB 1.678 39.049 38.000 -1.049 0.000 1.340 122 I HN 0.376 nan 8.210 nan 0.000 0.455 123 S N 7.209 122.741 115.700 -0.280 0.000 2.549 123 S HA 0.338 4.808 4.470 -0.001 0.000 0.279 123 S C -0.078 174.495 174.600 -0.044 0.000 1.321 123 S CA -0.513 57.594 58.200 -0.156 0.000 1.054 123 S CB 0.521 63.583 63.200 -0.230 0.000 0.899 123 S HN 0.411 nan 8.310 nan 0.000 0.497 124 L N 4.962 126.211 121.223 0.043 0.000 2.436 124 L HA 0.334 4.674 4.340 -0.001 0.000 0.265 124 L C -1.681 175.305 176.870 0.193 0.000 1.168 124 L CA -1.871 53.023 54.840 0.090 0.000 0.815 124 L CB 0.154 42.255 42.059 0.070 0.000 1.109 124 L HN 0.394 nan 8.230 nan 0.000 0.462 125 P HA 0.085 nan 4.420 nan 0.000 0.274 125 P C -0.971 176.356 177.300 0.045 0.000 1.237 125 P CA -0.435 62.710 63.100 0.075 0.000 0.793 125 P CB 1.193 32.921 31.700 0.046 0.000 0.977 126 S N 0.500 116.191 115.700 -0.014 0.000 2.593 126 S HA 0.284 4.753 4.470 -0.001 0.000 0.297 126 S C 1.137 175.734 174.600 -0.005 0.000 1.112 126 S CA -0.805 57.396 58.200 0.003 0.000 1.043 126 S CB 1.415 64.612 63.200 -0.006 0.000 1.054 126 S HN 0.300 nan 8.310 nan 0.000 0.516 127 K N 1.559 121.962 120.400 0.005 0.000 2.113 127 K HA -0.081 4.238 4.320 -0.001 0.000 0.208 127 K C 1.434 178.025 176.600 -0.015 0.000 1.047 127 K CA 1.425 57.712 56.287 0.001 0.000 0.928 127 K CB -0.861 31.642 32.500 0.004 0.000 0.716 127 K HN 0.839 nan 8.250 nan 0.000 0.446 128 G N 1.587 110.374 108.800 -0.023 0.000 3.452 128 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.258 128 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.258 128 G C -0.246 174.617 174.900 -0.062 0.000 1.305 128 G CA -0.097 44.981 45.100 -0.037 0.000 1.514 128 G HN 0.127 nan 8.290 nan 0.000 0.593 129 D N -0.919 119.442 120.400 -0.065 0.000 2.523 129 D HA 0.074 4.713 4.640 -0.001 0.000 0.269 129 D C 2.036 178.287 176.300 -0.082 0.000 1.374 129 D CA -0.319 53.618 54.000 -0.104 0.000 0.820 129 D CB 0.303 41.034 40.800 -0.114 0.000 1.211 129 D HN 0.212 nan 8.370 nan 0.000 0.502 130 R N 0.444 120.918 120.500 -0.044 0.000 2.235 130 R HA 0.086 4.425 4.340 -0.001 0.000 0.213 130 R C 0.823 177.090 176.300 -0.055 0.000 1.059 130 R CA 0.388 56.476 56.100 -0.020 0.000 0.997 130 R CB -0.061 30.234 30.300 -0.007 0.000 0.884 130 R HN 0.023 nan 8.270 nan 0.000 0.462 131 N N 1.016 119.665 118.700 -0.086 0.000 3.083 131 N HA 0.136 4.876 4.740 -0.001 0.000 0.260 131 N C -1.368 174.051 175.510 -0.153 0.000 1.163 131 N CA -0.060 52.933 53.050 -0.095 0.000 1.060 131 N CB 0.293 38.733 38.487 -0.078 0.000 1.345 131 N HN -0.033 nan 8.380 nan 0.000 0.515 132 I N 3.291 123.642 120.570 -0.366 0.000 2.586 132 I HA 0.177 4.347 4.170 -0.001 0.000 0.281 132 I C -1.371 174.593 176.117 -0.255 0.000 1.145 132 I CA -0.382 60.768 61.300 -0.250 0.000 1.073 132 I CB 0.764 38.686 38.000 -0.131 0.000 1.238 132 I HN 0.247 nan 8.210 nan 0.000 0.461 133 Y N 4.911 125.182 120.300 -0.048 0.000 2.531 133 Y HA 0.248 4.797 4.550 -0.000 0.000 0.347 133 Y C 1.707 177.584 175.900 -0.039 0.000 1.024 133 Y CA -0.190 57.886 58.100 -0.040 0.000 1.306 133 Y CB 0.649 39.089 38.460 -0.034 0.000 1.149 133 Y HN 0.602 nan 8.280 nan 0.000 0.527 134 T N -2.871 111.745 114.554 0.104 0.000 3.054 134 T HA 0.109 4.459 4.350 -0.001 0.000 0.255 134 T C 0.043 174.782 174.700 0.065 0.000 1.035 134 T CA -0.081 62.049 62.100 0.051 0.000 0.941 134 T CB 0.046 68.927 68.868 0.021 0.000 1.026 134 T HN 0.424 nan 8.240 nan 0.000 0.533 135 D N 1.026 121.498 120.400 0.121 0.000 2.552 135 D HA 0.344 4.983 4.640 -0.001 0.000 0.285 135 D C -1.144 175.331 176.300 0.292 0.000 1.206 135 D CA -0.480 53.634 54.000 0.190 0.000 0.826 135 D CB -0.062 40.865 40.800 0.211 0.000 1.179 135 D HN 0.289 nan 8.370 nan 0.000 0.508 136 c N 2.049 120.726 118.600 0.129 0.000 2.411 136 c HA 0.728 5.298 4.570 -0.001 0.000 0.330 136 c C -0.659 173.456 174.090 0.041 0.000 1.224 136 c CA -0.693 55.737 56.329 0.169 0.000 1.770 136 c CB 0.080 42.572 42.510 -0.030 0.000 2.297 136 c HN 0.512 nan 8.230 nan 0.000 0.507 137 W N 1.055 122.419 121.300 0.107 0.000 2.936 137 W HA 0.662 5.321 4.660 -0.001 0.000 0.338 137 W C -0.535 175.867 176.519 -0.196 0.000 1.121 137 W CA -0.664 56.670 57.345 -0.017 0.000 1.209 137 W CB 1.225 30.697 29.460 0.020 0.000 1.420 137 W HN 0.439 nan 8.180 nan 0.000 0.516 138 V N 3.445 123.362 119.914 0.004 0.000 2.513 138 V HA 0.846 4.965 4.120 -0.001 0.000 0.299 138 V C -0.392 175.591 176.094 -0.185 0.000 1.035 138 V CA -0.309 61.951 62.300 -0.067 0.000 0.889 138 V CB 1.416 33.266 31.823 0.044 0.000 0.988 138 V HN 0.619 nan 8.190 nan 0.000 0.440 139 T N 2.611 116.985 114.554 -0.300 0.000 2.906 139 T HA 0.994 5.343 4.350 -0.001 0.000 0.295 139 T C -0.175 174.308 174.700 -0.361 0.000 1.075 139 T CA -0.257 61.568 62.100 -0.459 0.000 1.005 139 T CB 1.776 70.105 68.868 -0.898 0.000 1.136 139 T HN 1.806 nan 8.240 nan 0.000 0.498 140 G N -0.453 108.044 108.800 -0.505 0.000 2.336 140 G HA2 0.316 4.275 3.960 -0.001 0.000 0.300 140 G HA3 0.316 4.275 3.960 -0.001 0.000 0.300 140 G C -1.330 173.258 174.900 -0.521 0.000 1.375 140 G CA -0.899 43.916 45.100 -0.475 0.000 0.885 140 G HN 0.720 nan 8.290 nan 0.000 0.599 141 W N 1.443 122.681 121.300 -0.104 0.000 3.086 141 W HA 0.439 5.099 4.660 -0.000 0.000 0.436 141 W C 0.986 177.438 176.519 -0.112 0.000 0.939 141 W CA -0.185 57.060 57.345 -0.166 0.000 2.108 141 W CB 0.757 30.003 29.460 -0.358 0.000 1.093 141 W HN 0.821 nan 8.180 nan 0.000 0.783 142 G N 0.031 108.905 108.800 0.125 0.000 2.553 142 G HA2 0.171 4.130 3.960 -0.001 0.000 0.278 142 G HA3 0.171 4.130 3.960 -0.001 0.000 0.278 142 G C -0.748 174.318 174.900 0.277 0.000 1.349 142 G CA -0.401 44.798 45.100 0.166 0.000 1.037 142 G HN -0.063 nan 8.290 nan 0.000 0.508 143 Y N -0.714 119.623 120.300 0.062 0.000 2.550 143 Y HA 0.148 4.697 4.550 -0.001 0.000 0.343 143 Y C 1.971 177.891 175.900 0.033 0.000 1.245 143 Y CA -0.233 57.895 58.100 0.047 0.000 1.462 143 Y CB 0.714 39.203 38.460 0.047 0.000 1.340 143 Y HN 0.479 nan 8.280 nan 0.000 0.604 144 R N 0.568 121.165 120.500 0.161 0.000 2.254 144 R HA 0.067 4.406 4.340 -0.001 0.000 0.195 144 R C 0.188 176.540 176.300 0.086 0.000 0.957 144 R CA 0.584 56.737 56.100 0.090 0.000 1.024 144 R CB 0.364 30.691 30.300 0.044 0.000 0.952 144 R HN 0.662 nan 8.270 nan 0.000 0.484 145 K N -1.813 118.650 120.400 0.106 0.000 2.175 145 K HA 0.168 4.487 4.320 -0.001 0.000 0.257 145 K C 0.162 176.863 176.600 0.167 0.000 1.026 145 K CA -0.873 55.470 56.287 0.094 0.000 0.866 145 K CB 0.232 32.755 32.500 0.039 0.000 1.474 145 K HN -0.239 nan 8.250 nan 0.000 0.442 146 L N 0.590 121.893 121.223 0.132 0.000 2.095 146 L HA 0.163 4.503 4.340 -0.001 0.000 0.204 146 L C 0.399 177.402 176.870 0.222 0.000 1.080 146 L CA 1.519 56.465 54.840 0.177 0.000 0.759 146 L CB -0.429 41.696 42.059 0.109 0.000 0.914 146 L HN 0.552 nan 8.230 nan 0.000 0.439 147 R N 0.197 120.750 120.500 0.087 0.000 2.332 147 R HA 0.288 4.627 4.340 -0.001 0.000 0.306 147 R C -0.944 175.257 176.300 -0.164 0.000 1.117 147 R CA -0.170 55.935 56.100 0.008 0.000 1.108 147 R CB 0.473 30.780 30.300 0.012 0.000 1.126 147 R HN 0.212 nan 8.270 nan 0.000 0.548 148 D N 0.971 121.056 120.400 -0.525 0.000 3.798 148 D HA 0.389 5.028 4.640 -0.001 0.000 0.296 148 D C -0.955 174.741 176.300 -1.007 0.000 1.489 148 D CA -0.250 53.353 54.000 -0.661 0.000 0.988 148 D CB 1.085 41.583 40.800 -0.503 0.000 1.360 148 D HN 0.288 nan 8.370 nan 0.000 0.641 152 Q N 3.164 123.049 119.800 0.142 0.000 2.394 152 Q HA 0.184 4.523 4.340 -0.001 0.000 0.248 152 Q C 0.907 177.015 176.000 0.179 0.000 0.992 152 Q CA 0.082 55.964 55.803 0.131 0.000 0.888 152 Q CB 1.333 30.146 28.738 0.124 0.000 1.257 152 Q HN 0.647 nan 8.270 nan 0.000 0.462 153 N N 0.592 119.374 118.700 0.137 0.000 2.148 153 N HA -0.076 4.664 4.740 -0.001 0.000 0.186 153 N C -0.369 175.299 175.510 0.264 0.000 1.031 153 N CA 0.960 54.090 53.050 0.133 0.000 0.848 153 N CB 0.372 38.900 38.487 0.068 0.000 1.005 153 N HN 0.391 nan 8.380 nan 0.000 0.427 154 T N 1.647 116.332 114.554 0.218 0.000 2.817 154 T HA 0.256 4.606 4.350 -0.001 0.000 0.293 154 T C -0.263 174.512 174.700 0.126 0.000 0.964 154 T CA -0.640 61.583 62.100 0.206 0.000 1.085 154 T CB 1.083 70.010 68.868 0.099 0.000 0.921 154 T HN 0.164 nan 8.240 nan 0.000 0.502 155 L N 4.572 125.815 121.223 0.034 0.000 2.559 155 L HA 0.094 4.434 4.340 -0.001 0.000 0.274 155 L C 0.199 176.879 176.870 -0.317 0.000 1.205 155 L CA 0.658 55.138 54.840 -0.600 0.000 0.907 155 L CB 0.122 41.845 42.059 -0.560 0.000 1.153 155 L HN 0.503 nan 8.230 nan 0.000 0.490 156 Q N 5.192 124.776 119.800 -0.360 0.000 2.226 156 Q HA 0.475 4.814 4.340 -0.001 0.000 0.256 156 Q C -0.773 175.125 176.000 -0.170 0.000 0.962 156 Q CA -0.550 55.157 55.803 -0.160 0.000 0.887 156 Q CB 1.887 30.570 28.738 -0.093 0.000 1.282 156 Q HN 0.699 nan 8.270 nan 0.000 0.449 157 K N -1.174 119.220 120.400 -0.009 0.000 2.469 157 K HA 0.904 5.223 4.320 -0.001 0.000 0.254 157 K C -1.561 175.179 176.600 0.234 0.000 0.939 157 K CA -1.053 55.275 56.287 0.068 0.000 0.812 157 K CB 2.143 34.801 32.500 0.263 0.000 1.301 157 K HN 0.485 nan 8.250 nan 0.000 0.433 158 A N 2.039 125.019 122.820 0.265 0.000 2.488 158 A HA 0.393 4.713 4.320 -0.001 0.000 0.295 158 A C -1.530 176.008 177.584 -0.075 0.000 1.045 158 A CA -0.882 51.240 52.037 0.142 0.000 0.703 158 A CB 1.594 20.634 19.000 0.066 0.000 1.271 158 A HN 0.761 nan 8.150 nan 0.000 0.400 159 K N 2.518 122.585 120.400 -0.556 0.000 2.297 159 K HA 0.664 4.984 4.320 -0.001 0.000 0.286 159 K C -1.170 175.204 176.600 -0.376 0.000 1.053 159 K CA -0.030 55.615 56.287 -1.070 0.000 0.940 159 K CB 0.322 31.917 32.500 -1.508 0.000 1.019 159 K HN 0.624 nan 8.250 nan 0.000 0.475 160 I N 6.628 126.984 120.570 -0.356 0.000 2.607 160 I HA 0.312 4.481 4.170 -0.001 0.000 0.290 160 I C -2.267 173.629 176.117 -0.369 0.000 1.129 160 I CA -2.450 58.656 61.300 -0.323 0.000 1.042 160 I CB 2.302 40.182 38.000 -0.199 0.000 1.242 160 I HN 0.612 nan 8.210 nan 0.000 0.421 161 P HA 0.287 nan 4.420 nan 0.000 0.279 161 P C -0.799 176.351 177.300 -0.251 0.000 1.239 161 P CA -0.316 62.591 63.100 -0.323 0.000 0.789 161 P CB 1.194 32.684 31.700 -0.351 0.000 0.933 162 L N 2.366 123.496 121.223 -0.154 0.000 2.436 162 L HA 0.371 4.711 4.340 -0.001 0.000 0.265 162 L C 0.811 177.626 176.870 -0.092 0.000 1.168 162 L CA -0.650 54.122 54.840 -0.114 0.000 0.815 162 L CB 0.916 42.943 42.059 -0.054 0.000 1.109 162 L HN 0.261 nan 8.230 nan 0.000 0.462 163 V N -1.807 118.066 119.914 -0.068 0.000 2.823 163 V HA 0.582 4.702 4.120 -0.001 0.000 0.312 163 V C 0.147 176.228 176.094 -0.022 0.000 1.072 163 V CA -0.783 61.489 62.300 -0.047 0.000 0.937 163 V CB 1.521 33.317 31.823 -0.044 0.000 1.013 163 V HN 0.851 nan 8.190 nan 0.000 0.430 164 T N 0.077 114.623 114.554 -0.014 0.000 2.855 164 T HA 0.065 4.414 4.350 -0.001 0.000 0.314 164 T C 1.084 175.789 174.700 0.008 0.000 1.077 164 T CA 0.613 62.711 62.100 -0.003 0.000 1.095 164 T CB 0.372 69.239 68.868 -0.003 0.000 0.987 164 T HN 0.979 nan 8.240 nan 0.000 0.546 165 N N 0.973 119.683 118.700 0.017 0.000 2.244 165 N HA -0.157 4.582 4.740 -0.001 0.000 0.183 165 N C 1.351 176.883 175.510 0.037 0.000 1.016 165 N CA 1.452 54.519 53.050 0.030 0.000 0.866 165 N CB -0.175 38.337 38.487 0.040 0.000 0.980 165 N HN 0.732 nan 8.380 nan 0.000 0.430 166 E N 0.724 120.941 120.200 0.028 0.000 2.077 166 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 166 E C 1.767 178.385 176.600 0.030 0.000 0.989 166 E CA 1.148 57.565 56.400 0.029 0.000 0.800 166 E CB -0.283 29.427 29.700 0.017 0.000 0.746 166 E HN 0.464 nan 8.360 nan 0.000 0.452 167 E N 0.304 120.516 120.200 0.020 0.000 2.072 167 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 167 E C 1.933 178.552 176.600 0.031 0.000 0.985 167 E CA 1.200 57.609 56.400 0.016 0.000 0.801 167 E CB -0.671 29.030 29.700 0.002 0.000 0.750 167 E HN 0.301 nan 8.360 nan 0.000 0.452 168 c N 0.393 119.021 118.600 0.047 0.000 2.429 168 c HA -0.108 4.462 4.570 -0.001 0.000 0.277 168 c C 2.712 176.896 174.090 0.157 0.000 1.262 168 c CA 1.504 57.890 56.329 0.095 0.000 1.733 168 c CB -1.043 41.507 42.510 0.067 0.000 2.010 168 c HN 0.604 nan 8.230 nan 0.000 0.483 169 Q N 1.000 120.871 119.800 0.118 0.000 2.124 169 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 169 Q C 2.155 178.227 176.000 0.120 0.000 0.977 169 Q CA 1.872 57.760 55.803 0.141 0.000 0.850 169 Q CB -0.350 28.448 28.738 0.101 0.000 0.901 169 Q HN 0.638 nan 8.270 nan 0.000 0.429 170 K N -0.644 119.798 120.400 0.068 0.000 2.147 170 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 170 K C 1.738 178.339 176.600 0.000 0.000 1.049 170 K CA 0.989 57.296 56.287 0.034 0.000 0.936 170 K CB 0.117 32.625 32.500 0.014 0.000 0.722 170 K HN 0.098 nan 8.250 nan 0.000 0.446 171 R N -0.441 120.041 120.500 -0.030 0.000 2.275 171 R HA 0.084 4.424 4.340 -0.001 0.000 0.199 171 R C 0.112 176.169 176.300 -0.405 0.000 0.989 171 R CA 0.597 56.572 56.100 -0.208 0.000 1.016 171 R CB -0.086 30.054 30.300 -0.267 0.000 0.918 171 R HN 0.181 nan 8.270 nan 0.000 0.473 172 Y N -1.121 119.216 120.300 0.062 0.000 2.499 172 Y HA 0.394 4.944 4.550 -0.001 0.000 0.347 172 Y C 1.453 177.470 175.900 0.196 0.000 0.987 172 Y CA -0.267 57.918 58.100 0.141 0.000 1.044 172 Y CB 2.022 40.558 38.460 0.126 0.000 1.245 172 Y HN 0.188 nan 8.280 nan 0.000 0.461 173 G N 0.798 109.665 108.800 0.112 0.000 2.317 173 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.265 173 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.265 173 G C -0.131 174.723 174.900 -0.076 0.000 0.983 173 G CA 1.305 46.414 45.100 0.014 0.000 0.641 173 G HN 0.752 nan 8.290 nan 0.000 0.556 174 H N -1.320 117.833 119.070 0.138 0.000 2.670 174 H HA 0.672 5.228 4.556 -0.001 0.000 0.361 174 H C -0.151 175.253 175.328 0.126 0.000 1.169 174 H CA -0.620 55.511 56.048 0.138 0.000 1.198 174 H CB 1.606 31.532 29.762 0.274 0.000 1.700 174 H HN 0.099 nan 8.280 nan 0.000 0.542 175 K N 2.434 122.978 120.400 0.239 0.000 2.404 175 K HA 0.260 4.579 4.320 -0.001 0.000 0.257 175 K C -1.337 175.365 176.600 0.170 0.000 1.026 175 K CA -0.382 56.001 56.287 0.160 0.000 0.951 175 K CB 0.083 32.640 32.500 0.095 0.000 1.203 175 K HN 0.417 nan 8.250 nan 0.000 0.446 176 I N 5.224 125.890 120.570 0.159 0.000 2.294 176 I HA 0.078 4.248 4.170 -0.001 0.000 0.295 176 I C 0.804 176.969 176.117 0.081 0.000 1.098 176 I CA -0.129 61.240 61.300 0.114 0.000 1.277 176 I CB -0.126 37.928 38.000 0.091 0.000 1.434 176 I HN 0.729 nan 8.210 nan 0.000 0.498 177 T N 2.996 117.580 114.554 0.050 0.000 2.824 177 T HA 0.205 4.555 4.350 -0.001 0.000 0.277 177 T C 1.553 176.257 174.700 0.005 0.000 0.975 177 T CA -0.364 61.750 62.100 0.024 0.000 0.966 177 T CB 0.877 69.699 68.868 -0.076 0.000 1.054 177 T HN 0.667 nan 8.240 nan 0.000 0.533 178 H N -0.083 118.971 119.070 -0.027 0.000 2.559 178 H HA 0.155 4.711 4.556 -0.001 0.000 0.273 178 H C 0.905 176.194 175.328 -0.065 0.000 1.000 178 H CA 0.474 56.499 56.048 -0.038 0.000 1.195 178 H CB -0.179 29.559 29.762 -0.040 0.000 1.368 178 H HN 0.635 nan 8.280 nan 0.000 0.592 179 K N 0.416 120.563 120.400 -0.421 0.000 2.417 179 K HA 0.239 4.559 4.320 -0.001 0.000 0.196 179 K C 0.115 176.646 176.600 -0.115 0.000 1.023 179 K CA 0.050 56.120 56.287 -0.362 0.000 1.122 179 K CB 0.442 32.592 32.500 -0.583 0.000 0.850 179 K HN 0.279 nan 8.250 nan 0.000 0.521 180 M N 0.536 120.096 119.600 -0.065 0.000 2.690 180 M HA 0.492 4.972 4.480 -0.001 0.000 0.302 180 M C -1.057 175.246 176.300 0.004 0.000 1.234 180 M CA -0.887 54.408 55.300 -0.009 0.000 0.853 180 M CB 2.613 35.207 32.600 -0.010 0.000 1.748 180 M HN -0.095 nan 8.290 nan 0.000 0.469 181 I N 0.618 121.200 120.570 0.019 0.000 2.644 181 I HA 0.503 4.673 4.170 -0.001 0.000 0.291 181 I C -1.556 174.586 176.117 0.042 0.000 1.180 181 I CA -0.386 60.924 61.300 0.017 0.000 1.040 181 I CB 1.299 39.303 38.000 0.008 0.000 1.255 181 I HN 0.793 nan 8.210 nan 0.000 0.422 182 c N 5.563 124.168 118.600 0.008 0.000 2.399 182 c HA 1.011 5.581 4.570 -0.001 0.000 0.348 182 c C 0.110 174.201 174.090 0.001 0.000 1.183 182 c CA -0.444 55.904 56.329 0.031 0.000 2.023 182 c CB 0.926 43.422 42.510 -0.023 0.000 2.361 182 c HN 0.852 nan 8.230 nan 0.000 0.521 183 A N 0.776 123.622 122.820 0.044 0.000 2.488 183 A HA 0.695 5.015 4.320 -0.001 0.000 0.295 183 A C -1.726 175.833 177.584 -0.041 0.000 1.045 183 A CA -0.393 51.605 52.037 -0.065 0.000 0.703 183 A CB 0.504 19.384 19.000 -0.201 0.000 1.271 183 A HN 0.753 nan 8.150 nan 0.000 0.400 184 Y N 1.615 121.901 120.300 -0.024 0.000 2.323 184 Y HA 0.400 4.949 4.550 -0.001 0.000 0.331 184 Y C 1.751 177.636 175.900 -0.024 0.000 1.092 184 Y CA -0.382 57.701 58.100 -0.028 0.000 1.150 184 Y CB 1.325 39.767 38.460 -0.031 0.000 1.200 184 Y HN 0.855 nan 8.280 nan 0.000 0.472 185 R N 1.847 122.413 120.500 0.110 0.000 2.170 185 R HA -0.170 4.170 4.340 -0.001 0.000 0.242 185 R C 1.064 177.397 176.300 0.055 0.000 1.145 185 R CA 1.903 58.035 56.100 0.053 0.000 0.984 185 R CB 0.168 30.491 30.300 0.037 0.000 0.869 185 R HN 0.872 nan 8.270 nan 0.000 0.455 186 E N -0.610 119.643 120.200 0.088 0.000 2.481 186 E HA 0.086 4.436 4.350 -0.001 0.000 0.198 186 E C 0.387 177.015 176.600 0.046 0.000 1.027 186 E CA 0.556 56.983 56.400 0.046 0.000 0.900 186 E CB 0.224 29.937 29.700 0.021 0.000 0.993 186 E HN 0.268 nan 8.360 nan 0.000 0.482 187 G N 2.320 111.179 108.800 0.099 0.000 2.854 187 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.686 187 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.686 187 G C -0.669 174.262 174.900 0.053 0.000 1.202 187 G CA -0.049 45.105 45.100 0.090 0.000 0.878 187 G HN 0.253 nan 8.290 nan 0.000 0.583 188 K N 0.409 120.854 120.400 0.074 0.000 6.677 188 K HA -0.033 4.287 4.320 -0.001 0.000 0.638 188 K C -0.119 176.566 176.600 0.141 0.000 2.505 188 K CA 1.928 58.283 56.287 0.113 0.000 1.869 188 K CB -0.055 32.543 32.500 0.164 0.000 1.896 188 K HN 1.293 nan 8.250 nan 0.000 0.278 189 D N -0.365 120.092 120.400 0.095 0.000 2.807 189 D HA 0.495 5.135 4.640 -0.001 0.000 0.279 189 D C -1.605 174.734 176.300 0.065 0.000 1.247 189 D CA 0.188 54.239 54.000 0.085 0.000 0.749 189 D CB 0.893 41.734 40.800 0.068 0.000 1.264 189 D HN 0.517 nan 8.370 nan 0.000 0.421 190 A N 0.219 123.072 122.820 0.054 0.000 2.313 190 A HA 0.682 5.002 4.320 -0.001 0.000 0.261 190 A C 0.093 177.682 177.584 0.008 0.000 1.090 190 A CA -0.092 51.961 52.037 0.027 0.000 0.807 190 A CB 0.583 19.580 19.000 -0.005 0.000 1.055 190 A HN 0.715 nan 8.150 nan 0.000 0.492 191 c N -0.199 118.410 118.600 0.015 0.000 3.335 191 c HA 0.616 5.185 4.570 -0.001 0.000 0.356 191 c C -0.033 174.019 174.090 -0.063 0.000 1.570 191 c CA -0.844 55.490 56.329 0.008 0.000 1.271 191 c CB 1.117 43.677 42.510 0.083 0.000 1.873 191 c HN 1.064 nan 8.230 nan 0.000 0.439 192 K N 0.626 120.904 120.400 -0.203 0.000 2.466 192 K HA 0.376 4.695 4.320 -0.001 0.000 0.278 192 K C 0.915 177.281 176.600 -0.390 0.000 1.048 192 K CA 1.829 57.867 56.287 -0.414 0.000 1.088 192 K CB -0.357 31.656 32.500 -0.811 0.000 0.884 192 K HN 1.408 nan 8.250 nan 0.000 0.478 193 G N 3.725 112.464 108.800 -0.102 0.000 2.253 193 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.209 193 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.209 193 G C 0.410 175.470 174.900 0.267 0.000 0.997 193 G CA 0.161 45.340 45.100 0.132 0.000 0.640 193 G HN 0.730 nan 8.290 nan 0.000 0.496 194 D N 1.164 121.642 120.400 0.131 0.000 2.350 194 D HA 0.212 4.852 4.640 -0.001 0.000 0.213 194 D C 1.261 177.635 176.300 0.123 0.000 1.031 194 D CA 0.566 54.644 54.000 0.131 0.000 0.861 194 D CB 0.260 41.095 40.800 0.058 0.000 0.926 194 D HN 0.330 nan 8.370 nan 0.000 0.520 195 S N -0.444 115.324 115.700 0.114 0.000 2.561 195 S HA 0.250 4.720 4.470 -0.001 0.000 0.294 195 S C 1.581 176.224 174.600 0.071 0.000 1.294 195 S CA 0.904 59.171 58.200 0.112 0.000 1.055 195 S CB 0.851 64.146 63.200 0.159 0.000 0.819 195 S HN 0.490 nan 8.310 nan 0.000 0.503 196 G N 2.080 110.912 108.800 0.054 0.000 2.234 196 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 196 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 196 G C 0.565 175.529 174.900 0.106 0.000 0.987 196 G CA 0.303 45.429 45.100 0.043 0.000 0.625 196 G HN 1.117 nan 8.290 nan 0.000 0.532 197 G N -0.613 108.263 108.800 0.127 0.000 2.479 197 G HA2 0.646 4.606 3.960 -0.001 0.000 0.275 197 G HA3 0.646 4.606 3.960 -0.001 0.000 0.275 197 G C 0.273 175.258 174.900 0.141 0.000 1.421 197 G CA 1.150 46.330 45.100 0.135 0.000 1.059 197 G HN 1.530 nan 8.290 nan 0.000 0.535 202 V N 2.699 122.465 119.914 -0.247 0.000 3.597 202 V HA -0.259 3.860 4.120 -0.001 0.000 0.272 202 V C 0.277 176.192 176.094 -0.299 0.000 1.171 202 V CA 1.185 63.368 62.300 -0.195 0.000 1.229 202 V CB -0.710 31.077 31.823 -0.061 0.000 0.726 202 V HN 0.591 nan 8.190 nan 0.000 0.370 203 W N 5.231 126.436 121.300 -0.158 0.000 2.343 203 W HA 0.281 4.941 4.660 0.000 0.000 0.337 203 W C 0.757 176.958 176.519 -0.530 0.000 1.320 203 W CA 0.301 57.500 57.345 -0.244 0.000 1.290 203 W CB -0.011 29.268 29.460 -0.301 0.000 1.206 203 W HN 0.616 nan 8.180 nan 0.000 0.565 210 V N 1.708 121.549 119.914 -0.121 0.000 2.407 210 V HA 0.432 4.551 4.120 -0.001 0.000 0.245 210 V C 1.283 177.330 176.094 -0.079 0.000 1.041 210 V CA 1.637 63.837 62.300 -0.166 0.000 1.040 210 V CB -0.259 31.336 31.823 -0.380 0.000 0.671 210 V HN 0.785 nan 8.190 nan 0.000 0.455 211 G N -1.202 107.551 108.800 -0.078 0.000 2.694 211 G HA2 0.697 4.657 3.960 -0.001 0.000 0.290 211 G HA3 0.697 4.657 3.960 -0.001 0.000 0.290 211 G C -1.601 173.357 174.900 0.096 0.000 1.386 211 G CA -0.656 44.448 45.100 0.007 0.000 0.872 211 G HN 0.069 nan 8.290 nan 0.000 0.475 212 I N 0.911 121.588 120.570 0.178 0.000 2.406 212 I HA 0.247 4.416 4.170 -0.001 0.000 0.290 212 I C 0.232 176.496 176.117 0.245 0.000 0.999 212 I CA -0.599 60.807 61.300 0.176 0.000 1.124 212 I CB 2.186 40.235 38.000 0.081 0.000 1.289 212 I HN 0.289 nan 8.210 nan 0.000 0.441 213 T N 4.014 118.714 114.554 0.244 0.000 2.822 213 T HA -0.013 4.336 4.350 -0.001 0.000 0.288 213 T C 0.797 175.476 174.700 -0.035 0.000 0.991 213 T CA 0.445 62.542 62.100 -0.005 0.000 1.176 213 T CB 0.784 69.682 68.868 0.050 0.000 0.951 213 T HN 0.773 nan 8.240 nan 0.000 0.526 214 S N 3.196 118.786 115.700 -0.184 0.000 3.249 214 S HA 0.429 4.899 4.470 -0.001 0.000 0.237 214 S C -0.580 174.064 174.600 0.074 0.000 1.007 214 S CA -0.416 57.815 58.200 0.052 0.000 0.811 214 S CB 0.443 63.713 63.200 0.117 0.000 0.832 214 S HN 0.865 nan 8.310 nan 0.000 0.573 215 W N -0.018 121.099 121.300 -0.306 0.000 2.923 215 W HA 0.643 5.303 4.660 -0.000 0.000 0.373 215 W C -0.579 175.766 176.519 -0.291 0.000 1.205 215 W CA -0.477 56.696 57.345 -0.287 0.000 1.180 215 W CB 0.328 29.616 29.460 -0.286 0.000 1.477 215 W HN 0.593 nan 8.180 nan 0.000 0.581 216 G N 0.457 109.297 108.800 0.067 0.000 2.489 216 G HA2 0.365 4.325 3.960 -0.001 0.000 0.291 216 G HA3 0.365 4.325 3.960 -0.001 0.000 0.291 216 G C -2.202 172.843 174.900 0.242 0.000 1.487 216 G CA -0.925 44.141 45.100 -0.055 0.000 0.795 216 G HN 0.498 nan 8.290 nan 0.000 0.513 217 E N 0.459 120.849 120.200 0.317 0.000 2.001 217 E HA 0.540 4.889 4.350 -0.001 0.000 0.279 217 E C 0.969 177.656 176.600 0.144 0.000 1.045 217 E CA 1.333 57.896 56.400 0.271 0.000 0.833 217 E CB 0.194 30.064 29.700 0.283 0.000 1.077 217 E HN 1.971 nan 8.360 nan 0.000 0.397 218 G N 2.971 111.841 108.800 0.117 0.000 2.598 218 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 218 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 218 G C -0.587 174.356 174.900 0.072 0.000 1.302 218 G CA -0.287 44.863 45.100 0.084 0.000 0.903 218 G HN 0.785 nan 8.290 nan 0.000 0.575 219 c N -0.292 118.347 118.600 0.064 0.000 2.481 219 c HA 0.824 5.393 4.570 -0.001 0.000 0.324 219 c C 1.161 175.282 174.090 0.052 0.000 1.170 219 c CA 0.893 57.256 56.329 0.056 0.000 1.361 219 c CB 0.479 43.032 42.510 0.071 0.000 1.977 219 c HN 2.688 nan 8.230 nan 0.000 0.459 220 A N 2.545 125.395 122.820 0.049 0.000 2.816 220 A HA -0.225 4.094 4.320 -0.001 0.000 0.270 220 A C 0.393 178.002 177.584 0.041 0.000 1.413 220 A CA 1.214 53.282 52.037 0.052 0.000 0.866 220 A CB -1.928 17.103 19.000 0.051 0.000 1.032 220 A HN 0.905 nan 8.150 nan 0.000 0.642 221 Q N -0.418 119.402 119.800 0.033 0.000 2.354 221 Q HA 0.365 4.705 4.340 -0.001 0.000 0.244 221 Q C 0.794 176.800 176.000 0.010 0.000 0.969 221 Q CA -0.140 55.675 55.803 0.019 0.000 0.885 221 Q CB 0.587 29.333 28.738 0.013 0.000 1.241 221 Q HN 0.794 nan 8.270 nan 0.000 0.461 222 R N 0.699 121.202 120.500 0.004 0.000 2.679 222 R HA -0.008 4.331 4.340 -0.001 0.000 0.268 222 R C -0.453 175.832 176.300 -0.026 0.000 1.044 222 R CA -0.027 56.074 56.100 0.001 0.000 1.105 222 R CB 0.248 30.547 30.300 -0.001 0.000 0.989 222 R HN 0.713 nan 8.270 nan 0.000 0.447 223 E N 0.183 120.366 120.200 -0.028 0.000 2.539 223 E HA -0.219 4.131 4.350 -0.001 0.000 0.253 223 E C -0.766 175.750 176.600 -0.140 0.000 1.145 223 E CA 0.647 57.007 56.400 -0.067 0.000 0.738 223 E CB -0.537 29.122 29.700 -0.067 0.000 1.308 223 E HN 0.537 nan 8.360 nan 0.000 0.409 224 R N -0.389 120.047 120.500 -0.108 0.000 2.639 224 R HA 0.269 4.608 4.340 -0.001 0.000 0.273 224 R C -2.749 173.551 176.300 0.000 0.000 1.732 224 R CA -1.930 54.075 56.100 -0.159 0.000 1.586 224 R CB 0.812 31.050 30.300 -0.102 0.000 1.263 224 R HN -0.020 nan 8.270 nan 0.000 0.615 225 P HA 0.040 nan 4.420 nan 0.000 0.269 225 P C 0.563 177.880 177.300 0.028 0.000 1.209 225 P CA 0.059 63.194 63.100 0.058 0.000 0.776 225 P CB 0.764 32.498 31.700 0.055 0.000 0.876 226 G N 1.490 110.281 108.800 -0.014 0.000 2.491 226 G HA2 0.369 4.329 3.960 -0.001 0.000 0.242 226 G HA3 0.369 4.329 3.960 -0.001 0.000 0.242 226 G C -0.687 174.005 174.900 -0.347 0.000 1.266 226 G CA -0.270 44.710 45.100 -0.200 0.000 0.844 226 G HN 0.361 nan 8.290 nan 0.000 0.571 227 V N 2.266 121.693 119.914 -0.812 0.000 2.417 227 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 227 V C -0.887 174.770 176.094 -0.728 0.000 1.024 227 V CA -0.590 61.202 62.300 -0.847 0.000 0.861 227 V CB 0.745 31.521 31.823 -1.744 0.000 0.985 227 V HN 0.621 nan 8.190 nan 0.000 0.436 228 Y N 0.847 120.987 120.300 -0.267 0.000 2.562 228 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 228 Y C 0.790 176.648 175.900 -0.070 0.000 1.025 228 Y CA -1.056 56.967 58.100 -0.128 0.000 1.082 228 Y CB 1.599 40.003 38.460 -0.094 0.000 1.264 228 Y HN 0.492 nan 8.280 nan 0.000 0.478 229 T N 1.770 116.401 114.554 0.129 0.000 2.834 229 T HA 0.010 4.360 4.350 -0.001 0.000 0.298 229 T C 0.120 174.890 174.700 0.116 0.000 0.966 229 T CA -0.352 61.795 62.100 0.079 0.000 1.141 229 T CB -0.117 68.742 68.868 -0.016 0.000 0.905 229 T HN 0.386 nan 8.240 nan 0.000 0.535 230 N N 3.683 122.461 118.700 0.129 0.000 2.605 230 N HA 0.062 4.802 4.740 -0.001 0.000 0.258 230 N C 1.219 176.838 175.510 0.181 0.000 1.156 230 N CA -0.284 52.828 53.050 0.103 0.000 1.008 230 N CB -0.050 38.462 38.487 0.042 0.000 1.354 230 N HN 0.345 nan 8.380 nan 0.000 0.509 231 V N 3.167 123.178 119.914 0.161 0.000 2.317 231 V HA -0.265 3.855 4.120 -0.001 0.000 0.251 231 V C 2.294 178.506 176.094 0.196 0.000 1.065 231 V CA 1.726 64.150 62.300 0.206 0.000 1.049 231 V CB -0.652 31.241 31.823 0.117 0.000 0.651 231 V HN 0.551 nan 8.190 nan 0.000 0.450 232 V N 0.025 120.004 119.914 0.109 0.000 2.546 232 V HA -0.239 3.880 4.120 -0.001 0.000 0.254 232 V C 2.430 178.548 176.094 0.039 0.000 1.076 232 V CA 2.097 64.442 62.300 0.075 0.000 1.087 232 V CB -0.449 31.407 31.823 0.054 0.000 0.674 232 V HN 0.611 nan 8.190 nan 0.000 0.470 233 E N -1.035 119.147 120.200 -0.031 0.000 2.516 233 E HA -0.074 4.275 4.350 -0.001 0.000 0.199 233 E C 0.794 177.143 176.600 -0.418 0.000 1.069 233 E CA 0.714 56.965 56.400 -0.247 0.000 0.876 233 E CB 0.002 29.436 29.700 -0.443 0.000 0.843 233 E HN 0.868 nan 8.360 nan 0.000 0.530 234 Y N -0.990 119.362 120.300 0.087 0.000 2.641 234 Y HA 0.027 4.577 4.550 -0.001 0.000 0.248 234 Y C 1.841 177.883 175.900 0.236 0.000 1.170 234 Y CA -0.259 57.953 58.100 0.186 0.000 1.201 234 Y CB 0.170 38.725 38.460 0.159 0.000 1.232 234 Y HN -0.108 nan 8.280 nan 0.000 0.537 235 V N -2.715 117.340 119.914 0.235 0.000 2.407 235 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 235 V C 1.678 177.857 176.094 0.142 0.000 1.055 235 V CA 2.170 64.570 62.300 0.167 0.000 1.049 235 V CB -0.118 31.764 31.823 0.099 0.000 0.662 235 V HN 0.166 nan 8.190 nan 0.000 0.455 236 D N -0.586 119.903 120.400 0.149 0.000 2.117 236 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 236 D C 1.653 178.044 176.300 0.152 0.000 0.982 236 D CA 1.786 55.856 54.000 0.117 0.000 0.828 236 D CB -0.379 40.487 40.800 0.110 0.000 0.967 236 D HN 0.742 nan 8.370 nan 0.000 0.464 237 W N 1.716 123.071 121.300 0.091 0.000 2.355 237 W HA -0.118 4.541 4.660 -0.001 0.000 0.309 237 W C 2.094 178.624 176.519 0.020 0.000 1.206 237 W CA 1.194 58.596 57.345 0.094 0.000 1.284 237 W CB -0.429 29.189 29.460 0.264 0.000 1.145 237 W HN -0.134 nan 8.180 nan 0.000 0.502 238 I N 0.280 120.934 120.570 0.140 0.000 2.226 238 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 238 I C 2.413 178.329 176.117 -0.335 0.000 1.100 238 I CA 1.397 62.596 61.300 -0.168 0.000 1.374 238 I CB -0.932 37.102 38.000 0.056 0.000 1.057 238 I HN 0.091 nan 8.210 nan 0.000 0.413 239 L N 1.069 122.183 121.223 -0.181 0.000 2.046 239 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 239 L C 2.496 179.220 176.870 -0.244 0.000 1.077 239 L CA 2.000 56.726 54.840 -0.189 0.000 0.747 239 L CB -0.765 41.242 42.059 -0.087 0.000 0.896 239 L HN 0.300 nan 8.230 nan 0.000 0.432 240 E N -0.867 119.189 120.200 -0.240 0.000 2.106 240 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 240 E C 1.648 178.039 176.600 -0.349 0.000 0.984 240 E CA 0.917 57.172 56.400 -0.241 0.000 0.806 240 E CB 0.077 29.667 29.700 -0.183 0.000 0.750 240 E HN 0.371 nan 8.360 nan 0.000 0.458 241 K N 0.068 120.121 120.400 -0.578 0.000 2.305 241 K HA -0.015 4.304 4.320 -0.001 0.000 0.199 241 K C 2.132 178.370 176.600 -0.604 0.000 1.047 241 K CA 1.405 57.314 56.287 -0.630 0.000 0.976 241 K CB -0.007 31.869 32.500 -1.039 0.000 0.765 241 K HN 0.327 nan 8.250 nan 0.000 0.474 242 T N -1.563 112.558 114.554 -0.722 0.000 3.057 242 T HA 0.091 4.440 4.350 -0.001 0.000 0.254 242 T C 0.877 175.376 174.700 -0.334 0.000 1.094 242 T CA -0.033 61.507 62.100 -0.933 0.000 1.088 242 T CB 0.231 68.412 68.868 -1.144 0.000 0.934 242 T HN -0.018 nan 8.240 nan 0.000 0.497 243 Q N 1.200 120.864 119.800 -0.227 0.000 2.293 243 Q HA 0.643 4.983 4.340 -0.001 0.000 0.251 243 Q C -0.069 175.913 176.000 -0.030 0.000 0.930 243 Q CA -0.424 55.324 55.803 -0.091 0.000 0.893 243 Q CB 1.586 30.269 28.738 -0.092 0.000 1.215 243 Q HN 0.517 nan 8.270 nan 0.000 0.425 244 A N 0.000 122.830 122.820 0.016 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.055 52.037 0.030 0.000 0.836 244 A CB 0.000 19.029 19.000 0.048 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486