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 3ec8_1_A DATA FIRST_RESID 41 DATA SEQUENCE GTENLYFQSM DPAELSTQLS APGVLKVFGD SXXTGTHYKS VLATGTSSAR DATA SEQUENCE ELVKEALERY ALDPRQAGQY VLCDVVGXXX XXXXXWQARC FRVFGDSEKP DATA SEQUENCE LLIQELWKPR EGLSRRFELR KRSDVEELAA KEVDTITAGI NAQARRLQR 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 41 G C 0.000 174.909 174.900 0.014 0.000 0.946 41 G CA 0.000 45.105 45.100 0.009 0.000 0.502 42 T N 1.617 116.176 114.554 0.009 0.000 3.255 42 T HA 0.618 4.971 4.350 0.005 0.000 0.243 42 T C 0.041 174.742 174.700 0.000 0.000 1.057 42 T CA -0.218 61.891 62.100 0.015 0.000 1.121 42 T CB -0.280 68.598 68.868 0.016 0.000 1.104 42 T HN 0.241 nan 8.240 nan 0.000 0.571 43 E N 2.440 122.627 120.200 -0.023 0.000 2.290 43 E HA 0.205 4.558 4.350 0.005 0.000 0.277 43 E C 0.300 176.823 176.600 -0.129 0.000 1.035 43 E CA -0.488 55.856 56.400 -0.093 0.000 0.873 43 E CB 0.671 30.286 29.700 -0.142 0.000 1.029 43 E HN 0.619 nan 8.360 nan 0.000 0.419 44 N N 3.884 122.502 118.700 -0.135 0.000 2.365 44 N HA 0.098 4.840 4.740 0.005 0.000 0.257 44 N C -1.023 174.410 175.510 -0.129 0.000 1.287 44 N CA -0.295 52.730 53.050 -0.041 0.000 0.882 44 N CB 0.252 38.779 38.487 0.067 0.000 1.250 44 N HN 0.244 nan 8.380 nan 0.000 0.507 45 L N 1.083 122.066 121.223 -0.400 0.000 2.322 45 L HA 0.579 4.922 4.340 0.005 0.000 0.281 45 L C -1.648 174.818 176.870 -0.672 0.000 1.014 45 L CA -0.673 53.962 54.840 -0.342 0.000 0.815 45 L CB 0.961 42.891 42.059 -0.215 0.000 1.247 45 L HN 0.088 nan 8.230 nan 0.000 0.421 46 Y N 3.958 124.145 120.300 -0.188 0.000 2.421 46 Y HA 0.539 5.093 4.550 0.005 0.000 0.339 46 Y C -0.850 174.902 175.900 -0.245 0.000 0.996 46 Y CA -0.579 57.439 58.100 -0.137 0.000 1.046 46 Y CB 1.639 40.082 38.460 -0.028 0.000 1.226 46 Y HN 0.342 nan 8.280 nan 0.000 0.445 47 F N 1.722 121.785 119.950 0.188 0.000 2.425 47 F HA 0.562 5.091 4.527 0.003 0.000 0.331 47 F C 0.023 175.890 175.800 0.113 0.000 1.085 47 F CA -0.723 57.349 58.000 0.121 0.000 1.028 47 F CB 1.853 40.897 39.000 0.073 0.000 1.177 47 F HN 0.383 nan 8.300 nan 0.000 0.487 48 Q N 0.576 120.545 119.800 0.283 0.000 2.372 48 Q HA 0.427 4.770 4.340 0.005 0.000 0.273 48 Q C -0.220 175.856 176.000 0.126 0.000 1.078 48 Q CA -0.554 55.348 55.803 0.165 0.000 0.806 48 Q CB 1.876 30.684 28.738 0.115 0.000 1.332 48 Q HN 0.832 nan 8.270 nan 0.000 0.435 49 S N 1.883 117.635 115.700 0.088 0.000 3.550 49 S HA -0.240 4.233 4.470 0.005 0.000 0.372 49 S C -0.471 174.160 174.600 0.052 0.000 0.966 49 S CA 1.305 59.540 58.200 0.059 0.000 1.229 49 S CB -1.455 61.773 63.200 0.047 0.000 0.917 49 S HN 0.699 nan 8.310 nan 0.000 0.496 50 M N 1.525 121.156 119.600 0.052 0.000 2.724 50 M HA 0.541 5.024 4.480 0.005 0.000 0.310 50 M C -0.917 175.383 176.300 0.001 0.000 1.217 50 M CA -0.679 54.632 55.300 0.018 0.000 0.894 50 M CB 1.290 33.889 32.600 -0.002 0.000 1.719 50 M HN 0.485 nan 8.290 nan 0.000 0.479 51 D N 1.214 121.601 120.400 -0.021 0.000 2.181 51 D HA 0.339 4.981 4.640 0.005 0.000 0.248 51 D C -2.433 173.846 176.300 -0.035 0.000 1.020 51 D CA -1.740 52.247 54.000 -0.021 0.000 0.891 51 D CB 0.681 41.469 40.800 -0.020 0.000 1.187 51 D HN 0.209 nan 8.370 nan 0.000 0.443 52 P HA -0.264 nan 4.420 nan 0.000 0.219 52 P C 1.300 178.575 177.300 -0.042 0.000 1.158 52 P CA 2.832 65.915 63.100 -0.027 0.000 0.895 52 P CB 0.055 31.745 31.700 -0.016 0.000 0.792 53 A N -0.214 122.583 122.820 -0.039 0.000 1.845 53 A HA -0.238 4.085 4.320 0.005 0.000 0.215 53 A C 2.242 179.789 177.584 -0.062 0.000 1.195 53 A CA 1.724 53.736 52.037 -0.042 0.000 0.616 53 A CB -1.328 17.653 19.000 -0.033 0.000 0.832 53 A HN 0.159 nan 8.150 nan 0.000 0.443 54 E N -0.987 119.171 120.200 -0.071 0.000 2.209 54 E HA -0.178 4.174 4.350 0.005 0.000 0.196 54 E C 1.812 178.315 176.600 -0.162 0.000 0.993 54 E CA 1.190 57.531 56.400 -0.099 0.000 0.819 54 E CB -0.136 29.509 29.700 -0.091 0.000 0.745 54 E HN 0.477 nan 8.360 nan 0.000 0.477 55 L N -0.018 121.107 121.223 -0.163 0.000 2.209 55 L HA 0.005 4.348 4.340 0.005 0.000 0.207 55 L C 2.248 179.019 176.870 -0.165 0.000 1.094 55 L CA 1.318 56.018 54.840 -0.234 0.000 0.790 55 L CB -0.252 41.705 42.059 -0.170 0.000 0.932 55 L HN -0.120 nan 8.230 nan 0.000 0.447 56 S N -1.363 114.278 115.700 -0.098 0.000 2.387 56 S HA -0.168 4.305 4.470 0.005 0.000 0.226 56 S C 2.050 176.611 174.600 -0.064 0.000 1.026 56 S CA 1.738 59.899 58.200 -0.064 0.000 0.972 56 S CB -0.459 62.716 63.200 -0.042 0.000 0.814 56 S HN 0.750 nan 8.310 nan 0.000 0.477 57 T N -1.004 113.506 114.554 -0.073 0.000 2.812 57 T HA -0.058 4.295 4.350 0.005 0.000 0.264 57 T C 1.893 176.551 174.700 -0.071 0.000 1.042 57 T CA 1.462 63.526 62.100 -0.060 0.000 1.140 57 T CB -0.787 68.048 68.868 -0.055 0.000 0.870 57 T HN 0.352 nan 8.240 nan 0.000 0.445 58 Q N 0.627 120.355 119.800 -0.121 0.000 2.197 58 Q HA -0.087 4.255 4.340 0.005 0.000 0.211 58 Q C 1.753 177.709 176.000 -0.072 0.000 0.993 58 Q CA 1.641 57.358 55.803 -0.144 0.000 0.883 58 Q CB -0.568 27.953 28.738 -0.361 0.000 0.916 58 Q HN 0.515 nan 8.270 nan 0.000 0.418 59 L N -1.415 119.768 121.223 -0.067 0.000 2.513 59 L HA 0.180 4.523 4.340 0.005 0.000 0.222 59 L C 1.677 178.545 176.870 -0.004 0.000 1.096 59 L CA 0.909 55.744 54.840 -0.008 0.000 0.857 59 L CB 0.176 42.236 42.059 0.001 0.000 1.026 59 L HN -0.000 nan 8.230 nan 0.000 0.469 60 S N -0.901 114.789 115.700 -0.018 0.000 2.505 60 S HA 0.353 4.826 4.470 0.005 0.000 0.216 60 S C 1.004 175.597 174.600 -0.011 0.000 1.018 60 S CA 0.021 58.214 58.200 -0.012 0.000 0.911 60 S CB 0.292 63.482 63.200 -0.016 0.000 0.818 60 S HN 0.261 nan 8.310 nan 0.000 0.497 61 A N 3.554 126.366 122.820 -0.015 0.000 2.520 61 A HA 0.456 4.779 4.320 0.005 0.000 0.245 61 A C -2.502 175.080 177.584 -0.004 0.000 1.072 61 A CA -0.838 51.192 52.037 -0.012 0.000 0.761 61 A CB -0.308 18.682 19.000 -0.016 0.000 1.004 61 A HN 0.121 nan 8.150 nan 0.000 0.499 62 P HA 0.524 nan 4.420 nan 0.000 0.274 62 P C 0.261 177.560 177.300 -0.001 0.000 1.246 62 P CA 0.033 63.131 63.100 -0.002 0.000 0.795 62 P CB 1.207 32.904 31.700 -0.006 0.000 1.006 63 G N -0.827 107.973 108.800 0.001 0.000 2.698 63 G HA2 0.554 4.517 3.960 0.005 0.000 0.293 63 G HA3 0.554 4.517 3.960 0.005 0.000 0.293 63 G C -1.298 173.600 174.900 -0.003 0.000 1.437 63 G CA -0.688 44.412 45.100 -0.001 0.000 0.852 63 G HN 0.413 nan 8.290 nan 0.000 0.499 64 V N -1.136 118.770 119.914 -0.013 0.000 2.547 64 V HA 0.831 4.954 4.120 0.005 0.000 0.299 64 V C -0.745 175.332 176.094 -0.028 0.000 1.040 64 V CA -1.194 61.096 62.300 -0.017 0.000 0.913 64 V CB 1.533 33.342 31.823 -0.023 0.000 0.992 64 V HN 0.505 nan 8.190 nan 0.000 0.449 65 L N 3.858 125.076 121.223 -0.010 0.000 2.325 65 L HA 0.516 4.859 4.340 0.005 0.000 0.281 65 L C 0.224 177.083 176.870 -0.019 0.000 1.004 65 L CA -0.685 54.148 54.840 -0.011 0.000 0.823 65 L CB 1.620 43.746 42.059 0.112 0.000 1.236 65 L HN 0.708 nan 8.230 nan 0.000 0.415 66 K N 3.248 123.584 120.400 -0.106 0.000 2.315 66 K HA 0.367 4.690 4.320 0.005 0.000 0.291 66 K C -0.743 175.860 176.600 0.004 0.000 1.074 66 K CA -0.286 55.896 56.287 -0.175 0.000 0.936 66 K CB 0.808 33.013 32.500 -0.492 0.000 1.049 66 K HN 0.255 nan 8.250 nan 0.000 0.471 67 V N 5.799 125.738 119.914 0.042 0.000 2.350 67 V HA 0.301 4.423 4.120 0.005 0.000 0.276 67 V C -0.164 176.052 176.094 0.203 0.000 1.028 67 V CA -0.615 61.829 62.300 0.239 0.000 0.860 67 V CB -0.013 31.967 31.823 0.261 0.000 0.990 67 V HN 0.513 nan 8.190 nan 0.000 0.453 68 F N 2.196 122.294 119.950 0.246 0.000 2.403 68 F HA 0.789 5.318 4.527 0.005 0.000 0.326 68 F C 1.214 177.104 175.800 0.150 0.000 1.099 68 F CA -0.080 58.051 58.000 0.220 0.000 1.036 68 F CB 0.943 39.986 39.000 0.073 0.000 1.336 68 F HN 0.560 nan 8.300 nan 0.000 0.497 69 G N -0.647 108.317 108.800 0.273 0.000 2.887 69 G HA2 0.180 4.143 3.960 0.005 0.000 0.277 69 G HA3 0.180 4.143 3.960 0.005 0.000 0.277 69 G C -0.083 174.880 174.900 0.105 0.000 1.346 69 G CA -0.311 44.826 45.100 0.062 0.000 1.058 69 G HN 0.566 nan 8.290 nan 0.000 0.535 70 D N -0.972 119.456 120.400 0.047 0.000 2.126 70 D HA -0.068 4.575 4.640 0.005 0.000 0.190 70 D C 1.050 177.410 176.300 0.099 0.000 1.001 70 D CA 2.285 56.312 54.000 0.044 0.000 0.841 70 D CB 0.068 40.881 40.800 0.022 0.000 0.949 70 D HN 0.620 nan 8.370 nan 0.000 0.446 75 G N 0.033 108.890 108.800 0.096 0.000 2.555 75 G HA2 0.431 4.393 3.960 0.005 0.000 0.686 75 G HA3 0.431 4.393 3.960 0.005 0.000 0.686 75 G C 0.371 175.439 174.900 0.280 0.000 1.275 75 G CA 0.467 45.665 45.100 0.163 0.000 0.871 75 G HN 1.767 nan 8.290 nan 0.000 0.603 76 T N -2.294 112.526 114.554 0.443 0.000 3.145 76 T HA 0.447 4.799 4.350 0.005 0.000 0.281 76 T C 0.346 175.287 174.700 0.401 0.000 1.003 76 T CA 0.559 62.886 62.100 0.379 0.000 0.901 76 T CB 0.023 69.028 68.868 0.229 0.000 1.112 76 T HN 0.807 nan 8.240 nan 0.000 0.535 77 H N 1.634 120.803 119.070 0.165 0.000 2.463 77 H HA 0.573 5.132 4.556 0.004 0.000 0.332 77 H C -0.622 174.638 175.328 -0.113 0.000 1.127 77 H CA -1.030 55.010 56.048 -0.013 0.000 1.238 77 H CB 0.624 30.347 29.762 -0.065 0.000 1.478 77 H HN 0.510 nan 8.280 nan 0.000 0.499 78 Y N -0.836 119.273 120.300 -0.318 0.000 2.549 78 Y HA 0.647 5.199 4.550 0.004 0.000 0.339 78 Y C -0.852 174.803 175.900 -0.409 0.000 1.053 78 Y CA -1.306 56.404 58.100 -0.651 0.000 1.105 78 Y CB 1.348 38.975 38.460 -1.388 0.000 1.258 78 Y HN 0.213 nan 8.280 nan 0.000 0.478 79 K N 1.965 122.195 120.400 -0.284 0.000 2.292 79 K HA 0.393 4.716 4.320 0.005 0.000 0.257 79 K C -0.948 175.604 176.600 -0.080 0.000 0.940 79 K CA -0.706 55.377 56.287 -0.338 0.000 0.811 79 K CB 2.104 34.194 32.500 -0.684 0.000 1.120 79 K HN 0.851 nan 8.250 nan 0.000 0.428 80 S N 1.494 117.186 115.700 -0.014 0.000 2.510 80 S HA 0.198 4.671 4.470 0.005 0.000 0.279 80 S C 0.023 174.606 174.600 -0.028 0.000 1.284 80 S CA -0.566 57.648 58.200 0.024 0.000 1.059 80 S CB 0.641 63.866 63.200 0.043 0.000 0.901 80 S HN 0.251 nan 8.310 nan 0.000 0.491 81 V N 5.218 125.128 119.914 -0.007 0.000 2.448 81 V HA 0.344 4.467 4.120 0.005 0.000 0.295 81 V C -0.046 176.051 176.094 0.004 0.000 1.025 81 V CA -0.750 61.548 62.300 -0.003 0.000 0.859 81 V CB 1.586 33.424 31.823 0.025 0.000 0.988 81 V HN 0.740 nan 8.190 nan 0.000 0.431 82 L N 4.413 125.634 121.223 -0.004 0.000 2.397 82 L HA 0.716 5.059 4.340 0.005 0.000 0.271 82 L C 0.398 177.271 176.870 0.005 0.000 1.148 82 L CA 0.218 55.056 54.840 -0.002 0.000 0.825 82 L CB 1.301 43.355 42.059 -0.009 0.000 1.117 82 L HN 0.835 nan 8.230 nan 0.000 0.456 83 A N 2.172 124.997 122.820 0.007 0.000 2.593 83 A HA 0.830 5.153 4.320 0.005 0.000 0.290 83 A C -0.506 177.084 177.584 0.010 0.000 1.126 83 A CA -0.317 51.726 52.037 0.011 0.000 0.695 83 A CB 2.150 21.165 19.000 0.025 0.000 1.290 83 A HN 0.660 nan 8.150 nan 0.000 0.414 84 T N -3.104 111.456 114.554 0.011 0.000 2.864 84 T HA 0.581 4.934 4.350 0.005 0.000 0.289 84 T C 1.092 175.807 174.700 0.025 0.000 1.082 84 T CA 0.211 62.319 62.100 0.014 0.000 1.009 84 T CB 1.152 70.024 68.868 0.007 0.000 1.234 84 T HN 1.690 nan 8.240 nan 0.000 0.526 85 G N -0.123 108.698 108.800 0.035 0.000 2.527 85 G HA2 -0.011 3.952 3.960 0.005 0.000 0.219 85 G HA3 -0.011 3.952 3.960 0.005 0.000 0.219 85 G C 1.008 175.942 174.900 0.057 0.000 1.117 85 G CA 1.069 46.207 45.100 0.062 0.000 0.759 85 G HN 0.787 nan 8.290 nan 0.000 0.556 86 T N 0.633 115.206 114.554 0.032 0.000 3.057 86 T HA 0.134 4.487 4.350 0.005 0.000 0.254 86 T C 1.361 176.063 174.700 0.003 0.000 1.094 86 T CA -0.033 62.080 62.100 0.021 0.000 1.088 86 T CB 0.165 69.042 68.868 0.015 0.000 0.934 86 T HN 0.152 nan 8.240 nan 0.000 0.497 87 S N 3.255 118.954 115.700 -0.002 0.000 2.515 87 S HA 0.209 4.682 4.470 0.005 0.000 0.285 87 S C 0.737 175.312 174.600 -0.041 0.000 1.265 87 S CA -0.608 57.582 58.200 -0.016 0.000 1.079 87 S CB 0.272 63.465 63.200 -0.013 0.000 0.877 87 S HN 0.613 nan 8.310 nan 0.000 0.493 88 S N 2.875 118.550 115.700 -0.042 0.000 2.614 88 S HA 0.514 4.987 4.470 0.005 0.000 0.265 88 S C 1.403 175.948 174.600 -0.092 0.000 1.303 88 S CA -0.438 57.725 58.200 -0.062 0.000 1.000 88 S CB 0.947 64.126 63.200 -0.035 0.000 0.935 88 S HN 0.749 nan 8.310 nan 0.000 0.551 89 A N 1.297 124.040 122.820 -0.127 0.000 1.933 89 A HA -0.103 4.220 4.320 0.005 0.000 0.218 89 A C 2.271 179.828 177.584 -0.045 0.000 1.175 89 A CA 1.652 53.602 52.037 -0.144 0.000 0.628 89 A CB -0.852 18.074 19.000 -0.123 0.000 0.814 89 A HN 0.967 nan 8.150 nan 0.000 0.444 90 R N -0.048 120.442 120.500 -0.017 0.000 2.075 90 R HA -0.149 4.194 4.340 0.005 0.000 0.232 90 R C 1.946 178.249 176.300 0.004 0.000 1.126 90 R CA 1.783 57.888 56.100 0.008 0.000 0.963 90 R CB -0.312 29.996 30.300 0.012 0.000 0.858 90 R HN 0.650 nan 8.270 nan 0.000 0.435 91 E N 0.465 120.661 120.200 -0.008 0.000 2.051 91 E HA -0.189 4.164 4.350 0.005 0.000 0.192 91 E C 2.051 178.649 176.600 -0.005 0.000 0.991 91 E CA 1.510 57.907 56.400 -0.006 0.000 0.799 91 E CB -0.096 29.598 29.700 -0.010 0.000 0.748 91 E HN 0.365 nan 8.360 nan 0.000 0.449 92 L N 0.538 121.753 121.223 -0.014 0.000 2.141 92 L HA -0.143 4.200 4.340 0.005 0.000 0.209 92 L C 2.390 179.270 176.870 0.017 0.000 1.094 92 L CA 0.406 55.244 54.840 -0.003 0.000 0.763 92 L CB -0.274 41.771 42.059 -0.023 0.000 0.908 92 L HN 0.060 nan 8.230 nan 0.000 0.437 93 V N 0.069 119.995 119.914 0.020 0.000 2.295 93 V HA -0.306 3.817 4.120 0.005 0.000 0.246 93 V C 2.490 178.594 176.094 0.016 0.000 1.049 93 V CA 1.802 64.124 62.300 0.037 0.000 1.024 93 V CB -0.492 31.368 31.823 0.062 0.000 0.648 93 V HN 0.399 nan 8.190 nan 0.000 0.447 94 K N -0.055 120.353 120.400 0.013 0.000 2.020 94 K HA -0.290 4.032 4.320 0.005 0.000 0.212 94 K C 2.255 178.853 176.600 -0.003 0.000 1.050 94 K CA 2.232 58.521 56.287 0.004 0.000 0.929 94 K CB -0.269 32.235 32.500 0.007 0.000 0.714 94 K HN 0.590 nan 8.250 nan 0.000 0.443 95 E N 0.405 120.605 120.200 0.001 0.000 2.077 95 E HA -0.218 4.134 4.350 0.005 0.000 0.193 95 E C 1.914 178.512 176.600 -0.004 0.000 0.989 95 E CA 1.181 57.578 56.400 -0.005 0.000 0.800 95 E CB -0.084 29.614 29.700 -0.004 0.000 0.746 95 E HN 0.346 nan 8.360 nan 0.000 0.452 96 A N 0.845 123.678 122.820 0.021 0.000 1.908 96 A HA -0.166 4.157 4.320 0.005 0.000 0.218 96 A C 2.203 179.843 177.584 0.094 0.000 1.181 96 A CA 1.315 53.389 52.037 0.063 0.000 0.627 96 A CB -0.643 18.430 19.000 0.122 0.000 0.818 96 A HN 0.343 nan 8.150 nan 0.000 0.445 97 L N -1.196 120.036 121.223 0.014 0.000 2.072 97 L HA -0.152 4.191 4.340 0.005 0.000 0.205 97 L C 2.626 179.493 176.870 -0.004 0.000 1.079 97 L CA 1.545 56.362 54.840 -0.037 0.000 0.752 97 L CB -0.399 41.566 42.059 -0.157 0.000 0.906 97 L HN 0.483 nan 8.230 nan 0.000 0.436 98 E N 0.719 120.910 120.200 -0.015 0.000 2.070 98 E HA -0.250 4.103 4.350 0.005 0.000 0.197 98 E C 2.259 178.841 176.600 -0.030 0.000 1.004 98 E CA 1.632 58.020 56.400 -0.019 0.000 0.805 98 E CB 0.003 29.690 29.700 -0.021 0.000 0.744 98 E HN 0.212 nan 8.360 nan 0.000 0.451 99 R N -1.338 119.129 120.500 -0.055 0.000 2.189 99 R HA -0.064 4.279 4.340 0.005 0.000 0.218 99 R C 1.517 177.704 176.300 -0.188 0.000 1.074 99 R CA 0.891 56.914 56.100 -0.128 0.000 0.991 99 R CB -0.156 30.038 30.300 -0.178 0.000 0.883 99 R HN 0.295 nan 8.270 nan 0.000 0.457 100 Y N 0.073 120.328 120.300 -0.075 0.000 2.578 100 Y HA 0.074 4.627 4.550 0.003 0.000 0.297 100 Y C 1.310 177.168 175.900 -0.070 0.000 1.176 100 Y CA 0.397 58.450 58.100 -0.078 0.000 1.315 100 Y CB 0.254 38.656 38.460 -0.097 0.000 1.031 100 Y HN 0.158 nan 8.280 nan 0.000 0.524 101 A N -1.161 121.685 122.820 0.045 0.000 3.172 101 A HA -0.260 4.063 4.320 0.005 0.000 0.263 101 A C 0.378 177.974 177.584 0.020 0.000 1.215 101 A CA 0.799 52.847 52.037 0.019 0.000 1.065 101 A CB -2.317 16.691 19.000 0.014 0.000 1.148 101 A HN 0.339 nan 8.150 nan 0.000 0.904 102 L N -0.317 120.918 121.223 0.021 0.000 2.490 102 L HA 0.505 4.848 4.340 0.005 0.000 0.245 102 L C 0.731 177.592 176.870 -0.015 0.000 1.185 102 L CA -0.007 54.826 54.840 -0.012 0.000 0.813 102 L CB 0.206 42.219 42.059 -0.076 0.000 1.233 102 L HN 0.402 nan 8.230 nan 0.000 0.489 103 D N -0.439 119.955 120.400 -0.010 0.000 2.373 103 D HA 0.245 4.888 4.640 0.005 0.000 0.227 103 D C -1.926 174.374 176.300 0.001 0.000 1.091 103 D CA -2.082 51.919 54.000 0.002 0.000 0.840 103 D CB 1.549 42.360 40.800 0.018 0.000 1.060 103 D HN 0.055 nan 8.370 nan 0.000 0.502 104 P HA -0.124 nan 4.420 nan 0.000 0.222 104 P C 1.199 178.514 177.300 0.024 0.000 1.142 104 P CA 0.785 63.887 63.100 0.003 0.000 0.788 104 P CB 0.208 31.908 31.700 0.000 0.000 0.767 105 R N 0.285 120.802 120.500 0.027 0.000 2.119 105 R HA -0.202 4.141 4.340 0.005 0.000 0.246 105 R C 2.120 178.454 176.300 0.056 0.000 1.146 105 R CA 1.728 57.849 56.100 0.035 0.000 0.962 105 R CB -0.762 29.557 30.300 0.031 0.000 0.863 105 R HN 0.491 nan 8.270 nan 0.000 0.442 106 Q N -0.031 119.817 119.800 0.081 0.000 2.365 106 Q HA 0.186 4.529 4.340 0.005 0.000 0.203 106 Q C 1.565 177.684 176.000 0.197 0.000 0.929 106 Q CA 0.549 56.432 55.803 0.134 0.000 0.948 106 Q CB 0.296 29.140 28.738 0.178 0.000 1.043 106 Q HN 0.194 nan 8.270 nan 0.000 0.505 107 A N 2.032 124.929 122.820 0.129 0.000 1.915 107 A HA -0.209 4.114 4.320 0.005 0.000 0.220 107 A C 2.299 179.972 177.584 0.148 0.000 1.198 107 A CA 1.921 54.033 52.037 0.125 0.000 0.647 107 A CB -1.512 17.524 19.000 0.060 0.000 0.825 107 A HN 0.616 nan 8.150 nan 0.000 0.456 108 G N -0.652 108.209 108.800 0.101 0.000 2.564 108 G HA2 -0.126 3.837 3.960 0.005 0.000 0.216 108 G HA3 -0.126 3.837 3.960 0.005 0.000 0.216 108 G C 1.316 176.259 174.900 0.072 0.000 1.124 108 G CA 1.049 46.195 45.100 0.076 0.000 0.764 108 G HN 0.859 nan 8.290 nan 0.000 0.550 109 Q N -1.705 118.153 119.800 0.096 0.000 2.219 109 Q HA 0.300 4.643 4.340 0.005 0.000 0.209 109 Q C -0.448 175.501 176.000 -0.085 0.000 0.854 109 Q CA -0.483 55.322 55.803 0.004 0.000 0.960 109 Q CB 0.154 28.873 28.738 -0.032 0.000 1.116 109 Q HN 0.423 nan 8.270 nan 0.000 0.500 110 Y N -0.531 119.777 120.300 0.014 0.000 2.621 110 Y HA 0.684 5.236 4.550 0.003 0.000 0.334 110 Y C -0.623 175.292 175.900 0.025 0.000 1.074 110 Y CA -1.052 57.056 58.100 0.014 0.000 1.149 110 Y CB 2.419 40.887 38.460 0.012 0.000 1.302 110 Y HN -0.103 nan 8.280 nan 0.000 0.501 111 V N 2.043 122.086 119.914 0.215 0.000 3.048 111 V HA 0.406 4.528 4.120 0.005 0.000 0.303 111 V C -1.732 174.449 176.094 0.145 0.000 1.214 111 V CA -0.835 61.551 62.300 0.144 0.000 0.984 111 V CB 2.341 34.222 31.823 0.097 0.000 1.054 111 V HN 0.567 nan 8.190 nan 0.000 0.430 112 L N 5.467 126.784 121.223 0.156 0.000 2.312 112 L HA 0.724 5.067 4.340 0.005 0.000 0.281 112 L C -0.523 176.457 176.870 0.184 0.000 1.070 112 L CA 0.429 55.379 54.840 0.183 0.000 0.805 112 L CB 0.952 43.117 42.059 0.177 0.000 1.174 112 L HN 0.818 nan 8.230 nan 0.000 0.434 113 C N 2.917 122.260 119.300 0.071 0.000 2.455 113 C HA 0.396 4.859 4.460 0.005 0.000 0.320 113 C C -0.422 174.512 174.990 -0.092 0.000 1.226 113 C CA -0.998 57.981 59.018 -0.063 0.000 1.569 113 C CB 1.393 29.055 27.740 -0.129 0.000 2.200 113 C HN 0.704 nan 8.230 nan 0.000 0.491 114 D N 2.334 122.558 120.400 -0.294 0.000 2.441 114 D HA 0.340 4.983 4.640 0.005 0.000 0.221 114 D C -0.496 175.898 176.300 0.156 0.000 1.156 114 D CA 0.170 54.145 54.000 -0.042 0.000 0.896 114 D CB 0.729 41.359 40.800 -0.282 0.000 1.028 114 D HN 0.316 nan 8.370 nan 0.000 0.509 115 V N 4.491 124.565 119.914 0.266 0.000 2.370 115 V HA 0.280 4.403 4.120 0.005 0.000 0.279 115 V C 0.565 176.848 176.094 0.315 0.000 1.029 115 V CA -0.924 61.556 62.300 0.301 0.000 0.870 115 V CB 1.360 33.357 31.823 0.289 0.000 0.984 115 V HN 0.395 nan 8.190 nan 0.000 0.451 116 V N 2.854 122.903 119.914 0.226 0.000 2.532 116 V HA 1.084 5.207 4.120 0.005 0.000 0.295 116 V C 0.278 176.390 176.094 0.031 0.000 1.041 116 V CA 0.186 62.584 62.300 0.165 0.000 0.926 116 V CB 1.182 33.062 31.823 0.096 0.000 0.992 116 V HN 0.966 nan 8.190 nan 0.000 0.457 127 Q N 3.252 122.671 119.800 -0.633 0.000 2.292 127 Q HA 0.815 5.158 4.340 0.005 0.000 0.270 127 Q C -0.412 175.032 176.000 -0.927 0.000 1.024 127 Q CA -0.334 55.133 55.803 -0.561 0.000 0.768 127 Q CB 1.717 30.296 28.738 -0.265 0.000 1.250 127 Q HN 1.395 nan 8.270 nan 0.000 0.447 128 A N 1.905 124.214 122.820 -0.851 0.000 2.488 128 A HA 0.552 4.875 4.320 0.005 0.000 0.249 128 A C 0.637 178.060 177.584 -0.268 0.000 1.083 128 A CA -0.111 51.561 52.037 -0.608 0.000 0.768 128 A CB 0.373 19.265 19.000 -0.180 0.000 1.017 128 A HN 0.766 nan 8.150 nan 0.000 0.496 129 R N 0.633 121.021 120.500 -0.186 0.000 2.276 129 R HA 0.214 4.557 4.340 0.005 0.000 0.195 129 R C 0.062 176.348 176.300 -0.023 0.000 0.908 129 R CA 0.840 56.879 56.100 -0.101 0.000 1.083 129 R CB -0.307 29.918 30.300 -0.125 0.000 1.182 129 R HN 0.805 nan 8.270 nan 0.000 0.608 130 C N 0.854 120.171 119.300 0.028 0.000 3.239 130 C HA 0.744 5.206 4.460 0.005 0.000 0.329 130 C C -1.645 173.434 174.990 0.150 0.000 1.252 130 C CA -0.901 58.126 59.018 0.016 0.000 1.323 130 C CB 0.928 28.640 27.740 -0.048 0.000 1.663 130 C HN 0.390 nan 8.230 nan 0.000 0.487 131 F N 1.984 121.912 119.950 -0.037 0.000 2.745 131 F HA 0.831 5.361 4.527 0.004 0.000 0.316 131 F C -1.062 174.681 175.800 -0.095 0.000 1.155 131 F CA -1.003 56.969 58.000 -0.047 0.000 0.937 131 F CB 1.187 40.178 39.000 -0.014 0.000 1.361 131 F HN 0.746 nan 8.300 nan 0.000 0.472 132 R N 1.545 122.089 120.500 0.072 0.000 2.575 132 R HA 0.711 5.054 4.340 0.005 0.000 0.293 132 R C -1.994 174.244 176.300 -0.103 0.000 0.983 132 R CA -0.914 55.114 56.100 -0.119 0.000 0.887 132 R CB 2.446 32.613 30.300 -0.222 0.000 1.184 132 R HN 0.735 nan 8.270 nan 0.000 0.445 133 V N 5.121 124.999 119.914 -0.060 0.000 2.498 133 V HA 0.274 4.397 4.120 0.005 0.000 0.279 133 V C -0.070 175.949 176.094 -0.124 0.000 1.048 133 V CA -0.304 61.975 62.300 -0.034 0.000 0.967 133 V CB 0.723 32.586 31.823 0.067 0.000 0.988 133 V HN 0.535 nan 8.190 nan 0.000 0.473 134 F N 3.064 122.994 119.950 -0.032 0.000 2.495 134 F HA 0.453 4.983 4.527 0.005 0.000 0.365 134 F C 1.298 177.074 175.800 -0.040 0.000 1.090 134 F CA 0.173 58.133 58.000 -0.068 0.000 1.235 134 F CB 0.486 39.415 39.000 -0.119 0.000 1.119 134 F HN 0.600 nan 8.300 nan 0.000 0.562 135 G N 2.458 111.355 108.800 0.162 0.000 2.594 135 G HA2 0.016 3.979 3.960 0.005 0.000 0.243 135 G HA3 0.016 3.979 3.960 0.005 0.000 0.243 135 G C 0.609 175.555 174.900 0.076 0.000 1.229 135 G CA -0.533 44.619 45.100 0.087 0.000 0.843 135 G HN 0.639 nan 8.290 nan 0.000 0.578 136 D N 0.440 120.868 120.400 0.046 0.000 2.149 136 D HA -0.098 4.545 4.640 0.005 0.000 0.198 136 D C 2.447 178.749 176.300 0.004 0.000 0.990 136 D CA 1.461 55.478 54.000 0.028 0.000 0.839 136 D CB 0.125 40.939 40.800 0.024 0.000 0.948 136 D HN 0.280 nan 8.370 nan 0.000 0.460 137 S N 0.062 115.763 115.700 0.003 0.000 2.593 137 S HA 0.030 4.503 4.470 0.005 0.000 0.217 137 S C 0.545 175.126 174.600 -0.031 0.000 0.966 137 S CA -0.114 58.078 58.200 -0.014 0.000 0.914 137 S CB 0.368 63.561 63.200 -0.011 0.000 0.776 137 S HN 0.246 nan 8.310 nan 0.000 0.523 138 E N 1.728 121.913 120.200 -0.024 0.000 2.392 138 E HA 0.117 4.470 4.350 0.005 0.000 0.256 138 E C -0.306 176.229 176.600 -0.109 0.000 1.145 138 E CA 0.034 56.412 56.400 -0.037 0.000 0.929 138 E CB 0.387 30.122 29.700 0.058 0.000 0.998 138 E HN -0.071 nan 8.360 nan 0.000 0.442 139 K N 2.458 122.801 120.400 -0.095 0.000 2.419 139 K HA 0.227 4.550 4.320 0.005 0.000 0.244 139 K C -2.223 174.307 176.600 -0.117 0.000 1.045 139 K CA -1.992 54.243 56.287 -0.087 0.000 1.004 139 K CB 1.154 33.652 32.500 -0.004 0.000 1.376 139 K HN 0.201 nan 8.250 nan 0.000 0.460 140 P HA -0.108 nan 4.420 nan 0.000 0.219 140 P C 1.325 178.693 177.300 0.114 0.000 1.150 140 P CA 0.298 63.168 63.100 -0.383 0.000 0.814 140 P CB 0.343 31.603 31.700 -0.733 0.000 0.787 141 L N -1.084 120.196 121.223 0.094 0.000 2.083 141 L HA -0.112 4.231 4.340 0.005 0.000 0.209 141 L C 2.022 178.990 176.870 0.163 0.000 1.083 141 L CA 1.800 56.722 54.840 0.137 0.000 0.752 141 L CB -1.136 40.972 42.059 0.081 0.000 0.899 141 L HN -0.110 nan 8.230 nan 0.000 0.433 142 L N -1.515 119.810 121.223 0.170 0.000 2.131 142 L HA -0.111 4.232 4.340 0.005 0.000 0.206 142 L C 2.386 179.434 176.870 0.296 0.000 1.087 142 L CA 0.893 55.868 54.840 0.225 0.000 0.767 142 L CB -0.325 41.884 42.059 0.250 0.000 0.917 142 L HN 0.183 nan 8.230 nan 0.000 0.441 143 I N -0.282 120.492 120.570 0.341 0.000 2.226 143 I HA -0.325 3.848 4.170 0.005 0.000 0.245 143 I C 2.727 179.146 176.117 0.504 0.000 1.100 143 I CA 1.219 62.826 61.300 0.511 0.000 1.374 143 I CB -0.276 37.998 38.000 0.456 0.000 1.057 143 I HN 0.371 nan 8.210 nan 0.000 0.413 144 Q N 1.384 121.448 119.800 0.440 0.000 2.029 144 Q HA -0.308 4.034 4.340 0.005 0.000 0.209 144 Q C 2.036 178.157 176.000 0.202 0.000 0.999 144 Q CA 2.306 58.292 55.803 0.306 0.000 0.857 144 Q CB -0.136 28.700 28.738 0.163 0.000 0.926 144 Q HN 0.528 nan 8.270 nan 0.000 0.415 145 E N -0.081 120.219 120.200 0.166 0.000 2.085 145 E HA -0.185 4.168 4.350 0.005 0.000 0.194 145 E C 2.073 178.709 176.600 0.061 0.000 0.994 145 E CA 1.458 57.917 56.400 0.098 0.000 0.801 145 E CB -0.037 29.718 29.700 0.091 0.000 0.743 145 E HN 0.435 nan 8.360 nan 0.000 0.453 146 L N -1.088 120.179 121.223 0.073 0.000 2.354 146 L HA 0.090 4.433 4.340 0.005 0.000 0.212 146 L C 0.812 177.466 176.870 -0.360 0.000 1.091 146 L CA 0.046 54.759 54.840 -0.213 0.000 0.828 146 L CB 0.250 42.051 42.059 -0.430 0.000 0.973 146 L HN 0.086 nan 8.230 nan 0.000 0.461 147 W N 0.499 121.857 121.300 0.096 0.000 2.844 147 W HA 0.474 5.136 4.660 0.004 0.000 0.340 147 W C -0.369 176.206 176.519 0.092 0.000 1.093 147 W CA -0.687 56.711 57.345 0.088 0.000 1.212 147 W CB 2.024 31.541 29.460 0.095 0.000 1.422 147 W HN -0.280 nan 8.180 nan 0.000 0.515 148 K N 1.370 121.943 120.400 0.289 0.000 2.512 148 K HA 0.478 4.801 4.320 0.005 0.000 0.263 148 K C -2.497 174.202 176.600 0.165 0.000 0.966 148 K CA -1.891 54.507 56.287 0.184 0.000 0.851 148 K CB 0.802 33.368 32.500 0.110 0.000 1.395 148 K HN 0.129 nan 8.250 nan 0.000 0.440 149 P HA 0.085 nan 4.420 nan 0.000 0.268 149 P C -0.157 177.194 177.300 0.086 0.000 1.204 149 P CA -0.296 62.870 63.100 0.109 0.000 0.768 149 P CB 0.467 32.230 31.700 0.105 0.000 0.842 150 R N 3.430 123.975 120.500 0.074 0.000 2.587 150 R HA -0.060 4.283 4.340 0.005 0.000 0.268 150 R C 0.302 176.628 176.300 0.044 0.000 0.978 150 R CA 0.144 56.277 56.100 0.055 0.000 1.097 150 R CB -0.890 29.434 30.300 0.041 0.000 0.917 150 R HN 0.525 nan 8.270 nan 0.000 0.414 151 E N 1.588 121.810 120.200 0.037 0.000 2.765 151 E HA -0.009 4.344 4.350 0.005 0.000 0.256 151 E C 1.346 177.960 176.600 0.024 0.000 0.935 151 E CA 1.433 57.851 56.400 0.030 0.000 0.954 151 E CB 0.309 30.023 29.700 0.023 0.000 0.908 151 E HN 0.946 nan 8.360 nan 0.000 0.500 152 G N 2.764 111.579 108.800 0.025 0.000 2.397 152 G HA2 -0.264 3.699 3.960 0.005 0.000 0.211 152 G HA3 -0.264 3.699 3.960 0.005 0.000 0.211 152 G C 0.269 175.182 174.900 0.021 0.000 1.077 152 G CA -0.120 44.991 45.100 0.018 0.000 0.649 152 G HN 0.390 nan 8.290 nan 0.000 0.511 153 L N 1.689 122.929 121.223 0.027 0.000 2.399 153 L HA 0.713 5.056 4.340 0.005 0.000 0.265 153 L C 0.942 177.861 176.870 0.082 0.000 1.089 153 L CA -0.085 54.776 54.840 0.034 0.000 0.802 153 L CB 1.708 43.782 42.059 0.024 0.000 1.180 153 L HN 0.567 nan 8.230 nan 0.000 0.454 154 S N 0.865 116.649 115.700 0.141 0.000 2.704 154 S HA 0.649 5.122 4.470 0.005 0.000 0.296 154 S C -0.826 173.951 174.600 0.295 0.000 1.138 154 S CA -1.006 57.317 58.200 0.204 0.000 0.875 154 S CB 2.481 65.823 63.200 0.237 0.000 1.151 154 S HN 0.598 nan 8.310 nan 0.000 0.500 155 R N 0.404 121.022 120.500 0.197 0.000 2.637 155 R HA 0.595 4.937 4.340 0.005 0.000 0.291 155 R C -1.212 175.094 176.300 0.011 0.000 0.963 155 R CA -0.639 55.562 56.100 0.167 0.000 0.901 155 R CB 1.614 31.984 30.300 0.116 0.000 1.160 155 R HN 0.834 nan 8.270 nan 0.000 0.457 156 R N 2.888 123.431 120.500 0.072 0.000 2.522 156 R HA 0.324 4.667 4.340 0.005 0.000 0.283 156 R C -1.273 175.196 176.300 0.281 0.000 1.074 156 R CA -0.685 55.338 56.100 -0.128 0.000 0.925 156 R CB 1.373 31.266 30.300 -0.678 0.000 1.205 156 R HN 0.311 nan 8.270 nan 0.000 0.436 157 F N 2.425 122.472 119.950 0.162 0.000 2.438 157 F HA 0.265 4.795 4.527 0.005 0.000 0.356 157 F C 0.684 176.641 175.800 0.260 0.000 1.099 157 F CA -0.405 57.741 58.000 0.243 0.000 1.185 157 F CB 0.908 40.074 39.000 0.276 0.000 1.115 157 F HN 0.325 nan 8.300 nan 0.000 0.526 158 E N 2.912 123.315 120.200 0.339 0.000 2.238 158 E HA 0.361 4.714 4.350 0.005 0.000 0.267 158 E C -1.351 175.350 176.600 0.168 0.000 0.887 158 E CA -1.263 55.280 56.400 0.238 0.000 0.769 158 E CB 3.069 32.832 29.700 0.105 0.000 1.187 158 E HN 0.283 nan 8.360 nan 0.000 0.416 159 L N 2.738 124.058 121.223 0.162 0.000 2.349 159 L HA 0.387 4.730 4.340 0.005 0.000 0.275 159 L C -0.680 176.263 176.870 0.122 0.000 1.115 159 L CA 0.423 55.340 54.840 0.130 0.000 0.820 159 L CB 0.323 42.419 42.059 0.061 0.000 1.135 159 L HN 0.505 nan 8.230 nan 0.000 0.445 160 R N 2.855 123.464 120.500 0.181 0.000 2.643 160 R HA 0.348 4.691 4.340 0.005 0.000 0.269 160 R C -1.287 175.042 176.300 0.049 0.000 1.037 160 R CA -1.002 55.157 56.100 0.099 0.000 0.894 160 R CB 1.628 31.894 30.300 -0.057 0.000 1.238 160 R HN 0.450 nan 8.270 nan 0.000 0.459 161 K N 1.673 121.966 120.400 -0.179 0.000 2.322 161 K HA 0.146 4.469 4.320 0.005 0.000 0.283 161 K C 0.837 177.321 176.600 -0.194 0.000 1.042 161 K CA -0.037 55.975 56.287 -0.458 0.000 0.958 161 K CB 0.711 32.883 32.500 -0.546 0.000 0.984 161 K HN 0.439 nan 8.250 nan 0.000 0.473 162 R N 0.864 121.272 120.500 -0.153 0.000 2.136 162 R HA -0.247 4.096 4.340 0.005 0.000 0.242 162 R C 2.078 178.347 176.300 -0.052 0.000 1.131 162 R CA 2.492 58.555 56.100 -0.061 0.000 0.937 162 R CB -0.478 29.792 30.300 -0.049 0.000 0.863 162 R HN 0.839 nan 8.270 nan 0.000 0.435 163 S N 0.670 116.319 115.700 -0.084 0.000 2.419 163 S HA -0.155 4.318 4.470 0.005 0.000 0.235 163 S C 1.283 175.858 174.600 -0.041 0.000 1.019 163 S CA 1.602 59.767 58.200 -0.059 0.000 0.982 163 S CB -0.182 62.975 63.200 -0.072 0.000 0.789 163 S HN 0.249 nan 8.310 nan 0.000 0.490 164 D N 1.220 121.587 120.400 -0.055 0.000 2.234 164 D HA 0.060 4.702 4.640 0.005 0.000 0.205 164 D C 2.069 178.384 176.300 0.026 0.000 0.962 164 D CA 0.674 54.660 54.000 -0.024 0.000 0.855 164 D CB -0.264 40.509 40.800 -0.044 0.000 0.951 164 D HN 0.380 nan 8.370 nan 0.000 0.500 165 V N 1.998 121.937 119.914 0.041 0.000 2.283 165 V HA -0.226 3.897 4.120 0.005 0.000 0.243 165 V C 2.547 178.690 176.094 0.081 0.000 1.039 165 V CA 2.016 64.391 62.300 0.125 0.000 1.016 165 V CB -0.680 31.230 31.823 0.145 0.000 0.650 165 V HN 0.303 nan 8.190 nan 0.000 0.449 166 E N 0.973 121.194 120.200 0.034 0.000 2.110 166 E HA -0.314 4.039 4.350 0.005 0.000 0.193 166 E C 1.999 178.606 176.600 0.012 0.000 0.988 166 E CA 1.643 58.052 56.400 0.015 0.000 0.804 166 E CB -0.411 29.289 29.700 0.001 0.000 0.745 166 E HN 0.557 nan 8.360 nan 0.000 0.458 167 E N 0.793 121.000 120.200 0.012 0.000 2.204 167 E HA -0.153 4.200 4.350 0.005 0.000 0.195 167 E C 1.789 178.402 176.600 0.021 0.000 0.990 167 E CA 0.587 56.993 56.400 0.011 0.000 0.821 167 E CB -0.160 29.543 29.700 0.005 0.000 0.750 167 E HN 0.359 nan 8.360 nan 0.000 0.477 168 L N -0.377 120.873 121.223 0.044 0.000 2.179 168 L HA 0.193 4.536 4.340 0.005 0.000 0.208 168 L C 2.035 178.917 176.870 0.020 0.000 1.096 168 L CA 1.534 56.409 54.840 0.058 0.000 0.779 168 L CB -0.836 41.306 42.059 0.139 0.000 0.922 168 L HN 0.186 nan 8.230 nan 0.000 0.443 169 A N -0.507 122.316 122.820 0.006 0.000 1.841 169 A HA -0.101 4.222 4.320 0.005 0.000 0.214 169 A C 2.476 180.049 177.584 -0.018 0.000 1.195 169 A CA 1.747 53.770 52.037 -0.023 0.000 0.611 169 A CB -1.232 17.752 19.000 -0.027 0.000 0.835 169 A HN 0.451 nan 8.150 nan 0.000 0.443 170 A N -0.063 122.751 122.820 -0.010 0.000 1.903 170 A HA -0.303 4.020 4.320 0.005 0.000 0.219 170 A C 2.083 179.662 177.584 -0.008 0.000 1.191 170 A CA 2.837 54.869 52.037 -0.009 0.000 0.638 170 A CB -0.581 18.415 19.000 -0.006 0.000 0.823 170 A HN 0.486 nan 8.150 nan 0.000 0.451 171 K N 0.552 120.950 120.400 -0.003 0.000 2.074 171 K HA -0.216 4.107 4.320 0.005 0.000 0.209 171 K C 2.011 178.606 176.600 -0.008 0.000 1.048 171 K CA 2.194 58.480 56.287 -0.001 0.000 0.926 171 K CB -0.336 32.169 32.500 0.008 0.000 0.713 171 K HN 0.800 nan 8.250 nan 0.000 0.444 172 E N -0.475 119.716 120.200 -0.015 0.000 2.216 172 E HA -0.093 4.259 4.350 0.005 0.000 0.192 172 E C 1.737 178.322 176.600 -0.025 0.000 0.988 172 E CA 1.031 57.417 56.400 -0.024 0.000 0.834 172 E CB -0.194 29.482 29.700 -0.039 0.000 0.772 172 E HN 0.065 nan 8.360 nan 0.000 0.479 173 V N 2.432 122.332 119.914 -0.024 0.000 2.392 173 V HA -0.234 3.889 4.120 0.005 0.000 0.249 173 V C 1.639 177.723 176.094 -0.017 0.000 1.059 173 V CA 2.247 64.534 62.300 -0.022 0.000 1.051 173 V CB -0.503 31.308 31.823 -0.020 0.000 0.658 173 V HN 0.274 nan 8.190 nan 0.000 0.455 174 D N -0.700 119.692 120.400 -0.014 0.000 2.194 174 D HA -0.108 4.535 4.640 0.005 0.000 0.204 174 D C 2.309 178.602 176.300 -0.012 0.000 0.964 174 D CA 1.671 55.665 54.000 -0.011 0.000 0.846 174 D CB -0.309 40.486 40.800 -0.009 0.000 0.962 174 D HN 0.465 nan 8.370 nan 0.000 0.490 175 T N -0.052 114.494 114.554 -0.013 0.000 2.857 175 T HA -0.051 4.302 4.350 0.005 0.000 0.266 175 T C 2.147 176.838 174.700 -0.016 0.000 1.048 175 T CA 0.565 62.657 62.100 -0.013 0.000 1.139 175 T CB -0.212 68.648 68.868 -0.014 0.000 0.874 175 T HN 0.039 nan 8.240 nan 0.000 0.455 176 I N 1.145 121.704 120.570 -0.018 0.000 2.142 176 I HA -0.140 4.033 4.170 0.005 0.000 0.240 176 I C 2.836 178.944 176.117 -0.016 0.000 1.078 176 I CA 1.642 62.931 61.300 -0.019 0.000 1.343 176 I CB -0.619 37.368 38.000 -0.022 0.000 1.046 176 I HN 0.287 nan 8.210 nan 0.000 0.405 177 T N 0.727 115.272 114.554 -0.015 0.000 2.821 177 T HA -0.123 4.230 4.350 0.005 0.000 0.267 177 T C 2.042 176.735 174.700 -0.011 0.000 1.046 177 T CA 1.302 63.395 62.100 -0.013 0.000 1.139 177 T CB -0.351 68.509 68.868 -0.012 0.000 0.871 177 T HN 0.458 nan 8.240 nan 0.000 0.454 178 A N 1.635 124.448 122.820 -0.011 0.000 1.877 178 A HA 0.092 4.415 4.320 0.005 0.000 0.216 178 A C 2.678 180.256 177.584 -0.009 0.000 1.186 178 A CA 1.880 53.912 52.037 -0.009 0.000 0.620 178 A CB -1.476 17.519 19.000 -0.008 0.000 0.822 178 A HN 0.504 nan 8.150 nan 0.000 0.443 179 G N -0.167 108.626 108.800 -0.011 0.000 2.442 179 G HA2 -0.224 3.739 3.960 0.005 0.000 0.219 179 G HA3 -0.224 3.739 3.960 0.005 0.000 0.219 179 G C 1.518 176.411 174.900 -0.011 0.000 1.141 179 G CA 1.223 46.317 45.100 -0.011 0.000 0.763 179 G HN 0.488 nan 8.290 nan 0.000 0.554 180 I N 0.475 121.039 120.570 -0.011 0.000 2.286 180 I HA -0.102 4.071 4.170 0.005 0.000 0.245 180 I C 2.420 178.532 176.117 -0.009 0.000 1.104 180 I CA 0.939 62.233 61.300 -0.010 0.000 1.397 180 I CB -0.172 37.821 38.000 -0.011 0.000 1.072 180 I HN 0.142 nan 8.210 nan 0.000 0.417 181 N N 0.492 119.187 118.700 -0.008 0.000 2.381 181 N HA -0.079 4.664 4.740 0.005 0.000 0.182 181 N C 1.814 177.320 175.510 -0.007 0.000 1.025 181 N CA 0.949 53.995 53.050 -0.007 0.000 0.888 181 N CB -0.041 38.442 38.487 -0.007 0.000 0.965 181 N HN 0.328 nan 8.380 nan 0.000 0.438 182 A N 1.077 123.893 122.820 -0.007 0.000 1.840 182 A HA -0.166 4.156 4.320 0.005 0.000 0.214 182 A C 2.038 179.618 177.584 -0.007 0.000 1.198 182 A CA 1.091 53.124 52.037 -0.007 0.000 0.608 182 A CB -0.626 18.370 19.000 -0.007 0.000 0.839 182 A HN 0.197 nan 8.150 nan 0.000 0.443 183 Q N -0.344 119.451 119.800 -0.007 0.000 2.062 183 Q HA -0.250 4.093 4.340 0.005 0.000 0.209 183 Q C 2.383 178.379 176.000 -0.007 0.000 0.996 183 Q CA 2.005 57.804 55.803 -0.007 0.000 0.859 183 Q CB -0.511 28.223 28.738 -0.008 0.000 0.920 183 Q HN 0.687 nan 8.270 nan 0.000 0.415 184 A N 0.898 123.714 122.820 -0.007 0.000 1.883 184 A HA -0.232 4.091 4.320 0.005 0.000 0.217 184 A C 2.018 179.598 177.584 -0.005 0.000 1.186 184 A CA 1.689 53.722 52.037 -0.006 0.000 0.624 184 A CB -0.443 18.553 19.000 -0.006 0.000 0.822 184 A HN 0.229 nan 8.150 nan 0.000 0.444 185 R N -1.164 119.333 120.500 -0.005 0.000 2.062 185 R HA -0.079 4.264 4.340 0.005 0.000 0.229 185 R C 2.529 178.826 176.300 -0.005 0.000 1.128 185 R CA 1.292 57.389 56.100 -0.005 0.000 0.960 185 R CB -0.338 29.959 30.300 -0.005 0.000 0.855 185 R HN 0.630 nan 8.270 nan 0.000 0.432 186 R N 1.141 121.638 120.500 -0.005 0.000 2.133 186 R HA -0.228 4.115 4.340 0.005 0.000 0.245 186 R C 2.032 178.330 176.300 -0.004 0.000 1.137 186 R CA 1.815 57.913 56.100 -0.005 0.000 0.947 186 R CB -0.489 29.808 30.300 -0.005 0.000 0.865 186 R HN 0.186 nan 8.270 nan 0.000 0.437 187 L N 0.435 121.656 121.223 -0.005 0.000 1.976 187 L HA -0.195 4.148 4.340 0.005 0.000 0.209 187 L C 2.506 179.374 176.870 -0.004 0.000 1.071 187 L CA 1.587 56.424 54.840 -0.004 0.000 0.746 187 L CB -0.444 41.612 42.059 -0.005 0.000 0.890 187 L HN 0.342 nan 8.230 nan 0.000 0.432 188 Q N 0.017 119.815 119.800 -0.004 0.000 2.515 188 Q HA 0.039 4.382 4.340 0.005 0.000 0.212 188 Q C 0.188 176.186 176.000 -0.003 0.000 0.970 188 Q CA 0.501 56.301 55.803 -0.004 0.000 0.941 188 Q CB 0.239 28.974 28.738 -0.004 0.000 0.998 188 Q HN 0.475 nan 8.270 nan 0.000 0.518 189 R N 0.000 120.498 120.500 -0.003 0.000 2.786 189 R HA 0.000 4.343 4.340 0.005 0.000 0.208 189 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 189 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535