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 1hu8_1_A DATA FIRST_RESID 99 DATA SEQUENCE TYQGNYGFHL GFLQSGTAKS VMCTYSPPLN KLFCQLAKTC PVQLWVSATP DATA SEQUENCE PAGSRVRAMA IYKKSQHMTE VVRRCPHHER CSDGDGLAPP QHLIRVEGNL DATA SEQUENCE APEYLEDRQT FRHSVVVPYE PPEAGSEYTT IHYKYMCNSS CMGGMNRRPI DATA SEQUENCE LTIITLEDSS GNLLGRDSFE VRVCACPGRD RRTEEE 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 99 T HA 0.000 nan 4.350 nan 0.000 0.228 99 T C 0.000 174.866 174.700 0.276 0.000 1.109 99 T CA 0.000 62.213 62.100 0.189 0.000 1.349 99 T CB 0.000 68.956 68.868 0.146 0.000 0.612 100 Y N 2.533 122.908 120.300 0.125 0.000 2.208 100 Y HA 0.313 4.863 4.550 -0.000 0.000 0.315 100 Y C -1.201 174.798 175.900 0.165 0.000 1.226 100 Y CA -0.819 57.350 58.100 0.115 0.000 1.377 100 Y CB 1.011 39.527 38.460 0.093 0.000 1.290 100 Y HN 0.999 nan 8.280 nan 0.000 0.386 101 Q N 4.025 123.714 119.800 -0.185 0.000 2.314 101 Q HA 0.619 4.959 4.340 -0.000 0.000 0.258 101 Q C -0.082 175.516 176.000 -0.670 0.000 0.954 101 Q CA 0.292 55.969 55.803 -0.211 0.000 0.890 101 Q CB 2.305 31.022 28.738 -0.036 0.000 1.210 101 Q HN 0.841 nan 8.270 nan 0.000 0.410 102 G N 2.641 111.121 108.800 -0.534 0.000 2.945 102 G HA2 0.065 4.024 3.960 -0.000 0.000 0.156 102 G HA3 0.065 4.024 3.960 -0.000 0.000 0.156 102 G C 0.339 175.068 174.900 -0.285 0.000 1.375 102 G CA -0.502 44.259 45.100 -0.564 0.000 1.039 102 G HN 0.652 nan 8.290 nan 0.000 0.586 103 N N -0.737 117.749 118.700 -0.358 0.000 2.443 103 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 103 N C 1.229 176.348 175.510 -0.651 0.000 1.037 103 N CA 0.999 53.728 53.050 -0.536 0.000 0.896 103 N CB -0.132 37.894 38.487 -0.768 0.000 0.959 103 N HN 0.460 nan 8.380 nan 0.000 0.442 104 Y N -1.040 119.242 120.300 -0.030 0.000 2.458 104 Y HA 0.348 4.898 4.550 -0.000 0.000 0.256 104 Y C 1.611 177.551 175.900 0.065 0.000 1.159 104 Y CA -0.223 57.879 58.100 0.003 0.000 1.261 104 Y CB -0.038 38.399 38.460 -0.039 0.000 1.119 104 Y HN -0.005 nan 8.280 nan 0.000 0.524 105 G N 0.902 109.774 108.800 0.120 0.000 2.221 105 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.265 105 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.265 105 G C -0.050 175.021 174.900 0.285 0.000 1.041 105 G CA -0.133 45.065 45.100 0.164 0.000 0.807 105 G HN 0.311 nan 8.290 nan 0.000 0.502 106 F N 3.666 123.682 119.950 0.111 0.000 2.578 106 F HA 0.501 5.027 4.527 -0.000 0.000 0.381 106 F C 0.947 176.859 175.800 0.187 0.000 1.069 106 F CA 0.206 58.274 58.000 0.113 0.000 1.231 106 F CB 0.324 39.358 39.000 0.057 0.000 1.086 106 F HN 0.551 nan 8.300 nan 0.000 0.564 107 H N 5.154 123.836 119.070 -0.647 0.000 3.037 107 H HA 0.387 4.943 4.556 -0.000 0.000 0.336 107 H C -1.948 173.081 175.328 -0.498 0.000 1.323 107 H CA -1.300 54.435 56.048 -0.521 0.000 1.159 107 H CB 0.535 30.166 29.762 -0.219 0.000 1.882 107 H HN 0.465 nan 8.280 nan 0.000 0.535 108 L N 1.240 122.298 121.223 -0.275 0.000 2.399 108 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 108 L C 1.037 177.755 176.870 -0.253 0.000 1.114 108 L CA 0.526 55.195 54.840 -0.285 0.000 0.804 108 L CB 1.361 43.291 42.059 -0.214 0.000 1.146 108 L HN 0.950 nan 8.230 nan 0.000 0.451 109 G N 0.960 109.495 108.800 -0.442 0.000 2.612 109 G HA2 0.700 4.660 3.960 -0.000 0.000 0.298 109 G HA3 0.700 4.660 3.960 -0.000 0.000 0.298 109 G C -1.779 172.661 174.900 -0.767 0.000 1.336 109 G CA -0.242 44.636 45.100 -0.369 0.000 0.953 109 G HN 0.196 nan 8.290 nan 0.000 0.482 110 F N -0.141 119.604 119.950 -0.342 0.000 2.588 110 F HA 0.499 5.025 4.527 -0.000 0.000 0.310 110 F C -0.258 175.451 175.800 -0.151 0.000 1.082 110 F CA -0.989 56.801 58.000 -0.349 0.000 0.929 110 F CB 2.256 40.834 39.000 -0.704 0.000 1.254 110 F HN 0.256 nan 8.300 nan 0.000 0.455 111 L N 2.796 124.070 121.223 0.085 0.000 2.367 111 L HA 0.241 4.580 4.340 -0.000 0.000 0.275 111 L C 0.029 176.984 176.870 0.142 0.000 1.129 111 L CA -0.225 54.664 54.840 0.082 0.000 0.839 111 L CB 0.760 42.859 42.059 0.067 0.000 1.133 111 L HN 0.641 nan 8.230 nan 0.000 0.453 112 Q N 2.334 122.204 119.800 0.117 0.000 2.295 112 Q HA 0.306 4.645 4.340 -0.000 0.000 0.259 112 Q C -0.097 175.955 176.000 0.086 0.000 0.976 112 Q CA -0.345 55.527 55.803 0.114 0.000 0.923 112 Q CB 0.846 29.634 28.738 0.084 0.000 1.185 112 Q HN 0.623 nan 8.270 nan 0.000 0.410 113 S N 2.099 117.849 115.700 0.084 0.000 2.641 113 S HA 0.442 4.912 4.470 -0.000 0.000 0.239 113 S C 0.469 175.093 174.600 0.040 0.000 1.081 113 S CA 0.314 58.554 58.200 0.066 0.000 0.904 113 S CB 0.703 63.950 63.200 0.079 0.000 0.803 113 S HN 1.085 nan 8.310 nan 0.000 0.510 114 G N 0.704 109.520 108.800 0.026 0.000 2.640 114 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.686 114 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.686 114 G C 0.042 174.931 174.900 -0.019 0.000 1.229 114 G CA -0.202 44.897 45.100 -0.001 0.000 0.796 114 G HN 0.062 nan 8.290 nan 0.000 0.654 115 T N 0.484 115.009 114.554 -0.048 0.000 3.361 115 T HA 0.497 4.847 4.350 -0.000 0.000 0.251 115 T C 1.684 176.352 174.700 -0.052 0.000 1.131 115 T CA 1.741 63.794 62.100 -0.077 0.000 1.001 115 T CB -0.981 67.821 68.868 -0.109 0.000 1.003 115 T HN 1.897 nan 8.240 nan 0.000 0.558 116 A N 1.485 124.289 122.820 -0.027 0.000 2.250 116 A HA 0.442 4.762 4.320 -0.000 0.000 0.284 116 A C 0.739 178.316 177.584 -0.012 0.000 1.269 116 A CA 0.056 52.084 52.037 -0.015 0.000 0.834 116 A CB 0.176 19.175 19.000 -0.001 0.000 1.146 116 A HN 0.392 nan 8.150 nan 0.000 0.509 117 K N -1.514 118.884 120.400 -0.002 0.000 2.350 117 K HA 0.492 4.812 4.320 -0.000 0.000 0.241 117 K C 0.591 177.199 176.600 0.014 0.000 0.994 117 K CA 0.297 56.586 56.287 0.003 0.000 0.839 117 K CB 1.434 33.934 32.500 0.001 0.000 1.244 117 K HN 1.189 nan 8.250 nan 0.000 0.443 118 S N -0.577 115.135 115.700 0.020 0.000 2.691 118 S HA -0.138 4.331 4.470 -0.000 0.000 0.262 118 S C -0.138 174.483 174.600 0.036 0.000 1.284 118 S CA 1.180 59.397 58.200 0.028 0.000 1.372 118 S CB -1.116 62.099 63.200 0.024 0.000 1.693 118 S HN 0.297 nan 8.310 nan 0.000 0.647 119 V N 4.547 124.482 119.914 0.036 0.000 2.555 119 V HA 0.310 4.429 4.120 -0.000 0.000 0.286 119 V C 1.557 177.687 176.094 0.060 0.000 1.044 119 V CA 0.611 62.940 62.300 0.048 0.000 1.026 119 V CB 1.316 33.163 31.823 0.042 0.000 0.981 119 V HN 0.613 nan 8.190 nan 0.000 0.480 120 M N 2.300 121.946 119.600 0.076 0.000 2.333 120 M HA 0.370 4.850 4.480 -0.000 0.000 0.257 120 M C 0.245 176.612 176.300 0.111 0.000 1.078 120 M CA 0.263 55.617 55.300 0.089 0.000 1.005 120 M CB 0.371 33.025 32.600 0.090 0.000 1.444 120 M HN 0.560 nan 8.290 nan 0.000 0.496 121 C N 1.090 120.459 119.300 0.116 0.000 2.871 121 C HA 0.703 5.163 4.460 -0.000 0.000 0.378 121 C C -0.851 174.223 174.990 0.139 0.000 1.052 121 C CA 0.039 59.141 59.018 0.139 0.000 1.250 121 C CB 1.521 29.352 27.740 0.152 0.000 1.689 121 C HN 0.552 nan 8.230 nan 0.000 0.506 122 T N 4.376 119.030 114.554 0.166 0.000 2.993 122 T HA 0.554 4.903 4.350 -0.000 0.000 0.312 122 T C -1.773 173.058 174.700 0.218 0.000 1.115 122 T CA -0.192 62.004 62.100 0.161 0.000 1.027 122 T CB 1.176 70.100 68.868 0.093 0.000 1.116 122 T HN 0.767 nan 8.240 nan 0.000 0.464 123 Y N 3.523 123.829 120.300 0.011 0.000 2.342 123 Y HA 0.635 5.184 4.550 -0.000 0.000 0.334 123 Y C 0.129 175.991 175.900 -0.064 0.000 1.067 123 Y CA -0.799 57.225 58.100 -0.127 0.000 1.128 123 Y CB 1.571 39.818 38.460 -0.354 0.000 1.200 123 Y HN 0.540 nan 8.280 nan 0.000 0.464 124 S N 8.251 123.523 115.700 -0.714 0.000 2.466 124 S HA 0.368 4.838 4.470 -0.000 0.000 0.313 124 S C -2.116 171.905 174.600 -0.966 0.000 1.078 124 S CA -1.608 56.247 58.200 -0.574 0.000 1.115 124 S CB 0.736 63.858 63.200 -0.130 0.000 1.006 124 S HN 0.648 nan 8.310 nan 0.000 0.487 125 P HA -0.110 nan 4.420 nan 0.000 0.216 125 P C -1.352 175.790 177.300 -0.264 0.000 1.153 125 P CA 1.261 64.081 63.100 -0.468 0.000 0.858 125 P CB -0.663 30.951 31.700 -0.145 0.000 0.789 126 P HA -0.115 nan 4.420 nan 0.000 0.214 126 P C 1.234 178.474 177.300 -0.100 0.000 1.162 126 P CA 1.480 64.511 63.100 -0.115 0.000 0.879 126 P CB -0.395 31.249 31.700 -0.093 0.000 0.786 127 L N -0.696 120.458 121.223 -0.116 0.000 2.395 127 L HA 0.115 4.455 4.340 -0.000 0.000 0.218 127 L C 1.131 177.953 176.870 -0.081 0.000 1.130 127 L CA 0.709 55.511 54.840 -0.062 0.000 0.826 127 L CB -1.844 40.218 42.059 0.006 0.000 0.941 127 L HN 0.187 nan 8.230 nan 0.000 0.451 128 N N 0.548 119.135 118.700 -0.188 0.000 2.714 128 N HA -0.257 4.482 4.740 -0.000 0.000 0.253 128 N C 0.066 175.569 175.510 -0.012 0.000 1.024 128 N CA 0.342 53.336 53.050 -0.093 0.000 0.726 128 N CB -0.445 38.096 38.487 0.090 0.000 0.908 128 N HN 0.416 nan 8.380 nan 0.000 0.542 129 K N 0.996 121.287 120.400 -0.181 0.000 2.426 129 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 129 K C -1.301 175.148 176.600 -0.250 0.000 0.941 129 K CA -0.850 55.332 56.287 -0.176 0.000 0.808 129 K CB 1.310 33.651 32.500 -0.264 0.000 1.265 129 K HN 0.161 nan 8.250 nan 0.000 0.432 130 L N 3.408 124.463 121.223 -0.281 0.000 2.334 130 L HA 0.610 4.949 4.340 -0.000 0.000 0.276 130 L C -1.811 174.747 176.870 -0.520 0.000 1.014 130 L CA -0.138 54.587 54.840 -0.191 0.000 0.815 130 L CB 0.999 43.038 42.059 -0.033 0.000 1.268 130 L HN 0.528 nan 8.230 nan 0.000 0.428 131 F N 4.275 124.212 119.950 -0.022 0.000 2.477 131 F HA 0.642 5.169 4.527 -0.001 0.000 0.335 131 F C -0.029 175.769 175.800 -0.003 0.000 1.130 131 F CA -0.626 57.357 58.000 -0.029 0.000 0.948 131 F CB 1.576 40.558 39.000 -0.030 0.000 1.154 131 F HN 0.745 nan 8.300 nan 0.000 0.439 132 C N 0.891 120.252 119.300 0.103 0.000 3.086 132 C HA 0.654 5.114 4.460 -0.000 0.000 0.311 132 C C -0.740 174.311 174.990 0.102 0.000 1.260 132 C CA -1.063 58.020 59.018 0.109 0.000 1.426 132 C CB 1.272 29.074 27.740 0.103 0.000 1.826 132 C HN 0.856 nan 8.230 nan 0.000 0.474 133 Q N 0.997 120.868 119.800 0.118 0.000 2.340 133 Q HA 0.382 4.722 4.340 -0.000 0.000 0.249 133 Q C -0.097 175.983 176.000 0.132 0.000 0.957 133 Q CA -0.282 55.588 55.803 0.112 0.000 0.882 133 Q CB 1.237 30.037 28.738 0.105 0.000 1.235 133 Q HN 0.792 nan 8.270 nan 0.000 0.439 134 L N 1.566 122.865 121.223 0.125 0.000 2.490 134 L HA 0.068 4.408 4.340 -0.000 0.000 0.274 134 L C 0.485 177.445 176.870 0.150 0.000 1.201 134 L CA 1.009 55.935 54.840 0.143 0.000 0.869 134 L CB 0.178 42.314 42.059 0.129 0.000 1.123 134 L HN 1.002 nan 8.230 nan 0.000 0.484 135 A N 2.298 125.218 122.820 0.166 0.000 3.396 135 A HA -0.247 4.073 4.320 -0.000 0.000 0.267 135 A C 0.410 178.079 177.584 0.143 0.000 1.139 135 A CA 1.463 53.586 52.037 0.144 0.000 1.115 135 A CB -1.770 17.303 19.000 0.121 0.000 1.133 135 A HN 0.694 nan 8.150 nan 0.000 0.920 136 K N 1.311 121.810 120.400 0.165 0.000 2.110 136 K HA 0.630 4.950 4.320 -0.000 0.000 0.263 136 K C 0.137 176.854 176.600 0.194 0.000 0.975 136 K CA 0.314 56.695 56.287 0.157 0.000 0.895 136 K CB 0.768 33.353 32.500 0.142 0.000 1.060 136 K HN 0.268 nan 8.250 nan 0.000 0.448 137 T N 2.970 117.631 114.554 0.178 0.000 2.888 137 T HA 0.150 4.500 4.350 -0.000 0.000 0.301 137 T C -0.463 174.369 174.700 0.219 0.000 1.001 137 T CA -0.044 62.183 62.100 0.212 0.000 1.147 137 T CB -0.265 68.735 68.868 0.221 0.000 0.931 137 T HN 0.518 nan 8.240 nan 0.000 0.541 138 C N 7.068 126.514 119.300 0.243 0.000 2.321 138 C HA 0.386 4.845 4.460 -0.000 0.000 0.323 138 C C -2.067 172.985 174.990 0.102 0.000 1.191 138 C CA -1.853 57.296 59.018 0.218 0.000 1.455 138 C CB 0.599 28.540 27.740 0.335 0.000 2.083 138 C HN 0.624 nan 8.230 nan 0.000 0.442 139 P HA 0.131 nan 4.420 nan 0.000 0.268 139 P C -0.022 177.158 177.300 -0.200 0.000 1.541 139 P CA 0.573 63.512 63.100 -0.269 0.000 1.093 139 P CB 0.782 32.327 31.700 -0.259 0.000 1.551 140 V N 3.798 123.609 119.914 -0.172 0.000 2.567 140 V HA 0.294 4.414 4.120 -0.000 0.000 0.289 140 V C -0.187 175.722 176.094 -0.309 0.000 1.049 140 V CA -0.318 61.743 62.300 -0.399 0.000 0.969 140 V CB 1.115 32.720 31.823 -0.362 0.000 0.995 140 V HN 0.359 nan 8.190 nan 0.000 0.471 141 Q N 4.194 123.731 119.800 -0.438 0.000 2.214 141 Q HA 0.638 4.978 4.340 -0.000 0.000 0.251 141 Q C -1.560 174.365 176.000 -0.126 0.000 0.936 141 Q CA -0.800 54.875 55.803 -0.212 0.000 0.894 141 Q CB 2.056 30.618 28.738 -0.292 0.000 1.252 141 Q HN 0.663 nan 8.270 nan 0.000 0.448 142 L N 1.455 122.648 121.223 -0.050 0.000 2.356 142 L HA 0.493 4.833 4.340 -0.000 0.000 0.277 142 L C -1.366 175.454 176.870 -0.084 0.000 0.996 142 L CA -0.110 54.734 54.840 0.007 0.000 0.822 142 L CB 0.943 43.152 42.059 0.250 0.000 1.256 142 L HN 0.560 nan 8.230 nan 0.000 0.413 143 W N 3.394 124.494 121.300 -0.334 0.000 2.761 143 W HA 0.834 5.494 4.660 -0.000 0.000 0.340 143 W C -0.711 175.723 176.519 -0.142 0.000 1.072 143 W CA -0.877 56.283 57.345 -0.307 0.000 1.215 143 W CB 2.133 31.131 29.460 -0.770 0.000 1.420 143 W HN 0.341 nan 8.180 nan 0.000 0.519 144 V N -0.329 119.730 119.914 0.242 0.000 2.969 144 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 144 V C 0.204 176.439 176.094 0.235 0.000 1.192 144 V CA -0.747 61.705 62.300 0.254 0.000 0.962 144 V CB 1.453 33.409 31.823 0.223 0.000 1.045 144 V HN 0.641 nan 8.190 nan 0.000 0.428 145 S N 1.275 117.106 115.700 0.217 0.000 2.558 145 S HA 0.714 5.183 4.470 -0.000 0.000 0.217 145 S C 0.636 175.321 174.600 0.142 0.000 0.975 145 S CA 0.389 58.690 58.200 0.169 0.000 0.912 145 S CB 0.173 63.452 63.200 0.131 0.000 0.776 145 S HN 2.249 nan 8.310 nan 0.000 0.526 146 A N 0.704 123.633 122.820 0.181 0.000 2.566 146 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 146 A C -0.490 177.225 177.584 0.218 0.000 1.059 146 A CA -0.729 51.424 52.037 0.193 0.000 0.691 146 A CB 0.813 19.930 19.000 0.195 0.000 1.282 146 A HN 0.122 nan 8.150 nan 0.000 0.401 147 T N 4.033 118.661 114.554 0.123 0.000 2.794 147 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 147 T C -2.348 172.235 174.700 -0.195 0.000 0.949 147 T CA -0.385 61.711 62.100 -0.007 0.000 1.101 147 T CB 0.481 69.381 68.868 0.053 0.000 0.905 147 T HN 0.456 nan 8.240 nan 0.000 0.516 148 P HA 0.152 nan 4.420 nan 0.000 0.268 148 P C -2.168 174.872 177.300 -0.434 0.000 1.208 148 P CA -1.113 61.411 63.100 -0.958 0.000 0.777 148 P CB -0.278 30.768 31.700 -1.090 0.000 0.875 149 P HA 0.063 nan 4.420 nan 0.000 0.270 149 P C -0.653 176.584 177.300 -0.104 0.000 1.223 149 P CA -0.157 62.864 63.100 -0.130 0.000 0.785 149 P CB 0.403 32.058 31.700 -0.076 0.000 0.923 150 A N 0.930 123.723 122.820 -0.046 0.000 2.531 150 A HA 0.408 4.728 4.320 -0.000 0.000 0.236 150 A C 1.478 179.044 177.584 -0.030 0.000 1.062 150 A CA 0.844 52.867 52.037 -0.023 0.000 0.760 150 A CB -1.352 17.642 19.000 -0.011 0.000 0.995 150 A HN 0.920 nan 8.150 nan 0.000 0.501 151 G N 1.088 109.877 108.800 -0.019 0.000 2.234 151 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.235 151 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.235 151 G C 0.563 175.443 174.900 -0.034 0.000 0.997 151 G CA 0.304 45.390 45.100 -0.023 0.000 0.623 151 G HN 1.326 nan 8.290 nan 0.000 0.514 152 S N 1.594 117.258 115.700 -0.059 0.000 2.558 152 S HA 0.517 4.987 4.470 -0.000 0.000 0.288 152 S C 0.734 175.315 174.600 -0.031 0.000 1.318 152 S CA 0.173 58.314 58.200 -0.100 0.000 1.056 152 S CB 0.904 63.962 63.200 -0.236 0.000 0.853 152 S HN 0.609 nan 8.310 nan 0.000 0.505 153 R N 0.861 121.330 120.500 -0.050 0.000 2.919 153 R HA 0.691 5.031 4.340 -0.000 0.000 0.260 153 R C -1.378 174.904 176.300 -0.029 0.000 1.067 153 R CA -0.940 55.151 56.100 -0.016 0.000 1.003 153 R CB 1.311 31.596 30.300 -0.024 0.000 1.192 153 R HN 0.370 nan 8.270 nan 0.000 0.488 154 V N 1.943 121.864 119.914 0.011 0.000 2.376 154 V HA 0.374 4.493 4.120 -0.000 0.000 0.287 154 V C -0.140 175.987 176.094 0.055 0.000 1.015 154 V CA -0.707 61.613 62.300 0.033 0.000 0.834 154 V CB 1.368 33.266 31.823 0.124 0.000 1.001 154 V HN 0.579 nan 8.190 nan 0.000 0.428 155 R N 3.714 124.238 120.500 0.040 0.000 2.474 155 R HA 0.829 5.168 4.340 -0.000 0.000 0.295 155 R C -0.591 175.754 176.300 0.074 0.000 0.980 155 R CA -0.413 55.714 56.100 0.046 0.000 0.934 155 R CB 1.747 32.056 30.300 0.014 0.000 1.101 155 R HN 0.742 nan 8.270 nan 0.000 0.469 156 A N 5.862 128.720 122.820 0.064 0.000 2.340 156 A HA 0.424 4.743 4.320 -0.000 0.000 0.297 156 A C -0.911 176.651 177.584 -0.037 0.000 1.195 156 A CA -0.719 51.315 52.037 -0.005 0.000 0.769 156 A CB 1.004 19.978 19.000 -0.044 0.000 1.163 156 A HN 0.820 nan 8.150 nan 0.000 0.472 157 M N 2.940 122.503 119.600 -0.062 0.000 2.535 157 M HA 0.765 5.244 4.480 -0.000 0.000 0.314 157 M C -0.684 175.548 176.300 -0.113 0.000 1.153 157 M CA -0.591 54.669 55.300 -0.067 0.000 0.924 157 M CB 1.991 34.564 32.600 -0.045 0.000 1.710 157 M HN 0.760 nan 8.290 nan 0.000 0.451 158 A N 5.337 128.086 122.820 -0.119 0.000 2.318 158 A HA 0.808 5.128 4.320 -0.000 0.000 0.324 158 A C -0.914 176.548 177.584 -0.204 0.000 1.170 158 A CA -0.775 51.167 52.037 -0.159 0.000 0.810 158 A CB 0.510 19.434 19.000 -0.126 0.000 1.198 158 A HN 0.929 nan 8.150 nan 0.000 0.484 159 I N -1.721 118.715 120.570 -0.222 0.000 3.042 159 I HA 0.626 4.795 4.170 -0.000 0.000 0.310 159 I C -1.307 174.660 176.117 -0.250 0.000 1.117 159 I CA -1.229 59.945 61.300 -0.211 0.000 1.003 159 I CB 1.749 39.696 38.000 -0.089 0.000 1.228 159 I HN 0.575 nan 8.210 nan 0.000 0.443 160 Y N 1.957 122.246 120.300 -0.018 0.000 2.319 160 Y HA 0.190 4.740 4.550 -0.000 0.000 0.328 160 Y C 1.292 177.184 175.900 -0.014 0.000 1.133 160 Y CA -0.044 58.043 58.100 -0.021 0.000 1.265 160 Y CB 1.456 39.924 38.460 0.013 0.000 1.218 160 Y HN 0.644 nan 8.280 nan 0.000 0.508 161 K N 2.453 122.935 120.400 0.138 0.000 2.002 161 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 161 K C -0.144 176.513 176.600 0.095 0.000 1.048 161 K CA 1.491 57.821 56.287 0.072 0.000 0.930 161 K CB 0.019 32.538 32.500 0.033 0.000 0.714 161 K HN 0.471 nan 8.250 nan 0.000 0.438 162 K N 1.375 121.848 120.400 0.122 0.000 2.383 162 K HA 0.001 4.321 4.320 -0.000 0.000 0.286 162 K C 0.830 177.542 176.600 0.186 0.000 1.051 162 K CA 0.423 56.801 56.287 0.152 0.000 0.974 162 K CB 0.988 33.608 32.500 0.200 0.000 0.968 162 K HN 0.353 nan 8.250 nan 0.000 0.475 163 S N 2.475 118.238 115.700 0.105 0.000 2.493 163 S HA -0.207 4.263 4.470 -0.000 0.000 0.243 163 S C 1.210 175.828 174.600 0.030 0.000 0.991 163 S CA 0.973 59.213 58.200 0.068 0.000 0.957 163 S CB -0.085 63.136 63.200 0.035 0.000 0.756 163 S HN 0.547 nan 8.310 nan 0.000 0.521 164 Q N 0.614 120.417 119.800 0.005 0.000 2.311 164 Q HA 0.099 4.439 4.340 -0.000 0.000 0.203 164 Q C 0.894 176.675 176.000 -0.365 0.000 0.954 164 Q CA 1.299 56.980 55.803 -0.204 0.000 0.885 164 Q CB -0.300 28.242 28.738 -0.327 0.000 0.963 164 Q HN 0.897 nan 8.270 nan 0.000 0.471 165 H N -2.028 117.014 119.070 -0.047 0.000 2.784 165 H HA 0.258 4.814 4.556 -0.000 0.000 0.273 165 H C 1.024 176.388 175.328 0.061 0.000 1.112 165 H CA -0.156 55.837 56.048 -0.092 0.000 1.162 165 H CB 0.217 29.772 29.762 -0.346 0.000 1.586 165 H HN 0.048 nan 8.280 nan 0.000 0.548 166 M N 1.357 121.061 119.600 0.174 0.000 2.108 166 M HA -0.160 4.320 4.480 -0.000 0.000 0.257 166 M C 1.689 178.071 176.300 0.137 0.000 1.071 166 M CA 1.956 57.349 55.300 0.157 0.000 1.093 166 M CB -0.308 32.343 32.600 0.085 0.000 1.345 166 M HN 0.328 nan 8.290 nan 0.000 0.403 167 T N -1.916 112.695 114.554 0.095 0.000 3.380 167 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 167 T C 0.332 175.098 174.700 0.110 0.000 1.082 167 T CA -0.180 61.967 62.100 0.079 0.000 0.968 167 T CB -0.677 68.216 68.868 0.043 0.000 1.027 167 T HN 0.525 nan 8.240 nan 0.000 0.575 168 E N 1.111 121.421 120.200 0.183 0.000 2.171 168 E HA 0.426 4.776 4.350 -0.000 0.000 0.271 168 E C -0.875 175.872 176.600 0.245 0.000 0.916 168 E CA -0.823 55.705 56.400 0.213 0.000 0.774 168 E CB 1.891 31.721 29.700 0.217 0.000 1.128 168 E HN 0.075 nan 8.360 nan 0.000 0.403 169 V N 4.489 124.483 119.914 0.134 0.000 2.529 169 V HA -0.002 4.118 4.120 -0.000 0.000 0.292 169 V C 0.166 176.266 176.094 0.010 0.000 1.028 169 V CA -0.183 62.127 62.300 0.017 0.000 1.074 169 V CB 0.986 32.776 31.823 -0.055 0.000 0.958 169 V HN 0.460 nan 8.190 nan 0.000 0.481 170 V N 7.671 127.499 119.914 -0.143 0.000 2.427 170 V HA 0.416 4.535 4.120 -0.000 0.000 0.268 170 V C 0.406 176.450 176.094 -0.082 0.000 1.046 170 V CA -0.096 62.083 62.300 -0.202 0.000 0.970 170 V CB 0.334 31.891 31.823 -0.443 0.000 1.001 170 V HN 0.880 nan 8.190 nan 0.000 0.476 171 R N 3.359 123.873 120.500 0.022 0.000 2.774 171 R HA 0.557 4.897 4.340 -0.000 0.000 0.272 171 R C -0.544 175.820 176.300 0.107 0.000 1.000 171 R CA -1.135 55.026 56.100 0.100 0.000 0.906 171 R CB 2.299 32.673 30.300 0.124 0.000 1.227 171 R HN 0.603 nan 8.270 nan 0.000 0.468 172 R N 0.404 120.977 120.500 0.121 0.000 2.756 172 R HA 0.053 4.392 4.340 -0.000 0.000 0.264 172 R C 0.319 176.695 176.300 0.128 0.000 1.026 172 R CA -0.060 56.103 56.100 0.106 0.000 1.121 172 R CB -0.019 30.352 30.300 0.117 0.000 0.999 172 R HN 0.663 nan 8.270 nan 0.000 0.449 173 C N 0.867 120.258 119.300 0.153 0.000 2.604 173 C HA 0.235 4.695 4.460 -0.000 0.000 0.396 173 C C -1.178 173.922 174.990 0.183 0.000 1.282 173 C CA -1.795 57.329 59.018 0.177 0.000 2.292 173 C CB 0.672 28.546 27.740 0.223 0.000 2.633 173 C HN 0.618 nan 8.230 nan 0.000 0.620 174 P HA -0.219 nan 4.420 nan 0.000 0.218 174 P C 1.310 178.690 177.300 0.132 0.000 1.147 174 P CA 2.245 65.415 63.100 0.116 0.000 0.827 174 P CB -0.233 31.525 31.700 0.097 0.000 0.778 175 H N -1.176 117.944 119.070 0.084 0.000 2.260 175 H HA -0.118 4.438 4.556 -0.000 0.000 0.304 175 H C 1.869 177.202 175.328 0.008 0.000 1.059 175 H CA 1.963 58.028 56.048 0.028 0.000 1.305 175 H CB -0.975 28.789 29.762 0.004 0.000 1.388 175 H HN 0.138 nan 8.280 nan 0.000 0.496 176 H N 0.002 119.026 119.070 -0.076 0.000 2.460 176 H HA -0.096 4.460 4.556 -0.000 0.000 0.297 176 H C 2.218 177.492 175.328 -0.089 0.000 1.103 176 H CA 1.382 57.354 56.048 -0.125 0.000 1.292 176 H CB -0.052 29.732 29.762 0.037 0.000 1.376 176 H HN 0.578 nan 8.280 nan 0.000 0.531 177 E N 1.134 121.381 120.200 0.077 0.000 2.110 177 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 177 E C 0.976 177.566 176.600 -0.017 0.000 0.988 177 E CA 0.780 57.206 56.400 0.044 0.000 0.804 177 E CB 0.127 29.864 29.700 0.062 0.000 0.745 177 E HN 0.468 nan 8.360 nan 0.000 0.458 178 R N -0.260 120.201 120.500 -0.065 0.000 2.568 178 R HA 0.162 4.502 4.340 -0.000 0.000 0.288 178 R C -0.381 175.832 176.300 -0.146 0.000 1.077 178 R CA -0.367 55.683 56.100 -0.084 0.000 1.102 178 R CB 0.090 30.352 30.300 -0.063 0.000 1.278 178 R HN 0.026 nan 8.270 nan 0.000 0.560 179 C N 1.952 121.154 119.300 -0.163 0.000 2.281 179 C HA 0.312 4.772 4.460 -0.000 0.000 0.325 179 C C 0.998 175.935 174.990 -0.087 0.000 1.282 179 C CA -0.769 58.142 59.018 -0.179 0.000 1.640 179 C CB 0.374 27.967 27.740 -0.244 0.000 2.288 179 C HN 0.554 nan 8.230 nan 0.000 0.507 180 S N 3.593 119.251 115.700 -0.071 0.000 2.701 180 S HA 0.314 4.784 4.470 -0.000 0.000 0.317 180 S C -0.045 174.535 174.600 -0.033 0.000 1.149 180 S CA -0.253 57.919 58.200 -0.047 0.000 1.052 180 S CB -0.057 63.119 63.200 -0.039 0.000 1.257 180 S HN 0.888 nan 8.310 nan 0.000 0.532 181 D N 0.775 121.160 120.400 -0.026 0.000 2.865 181 D HA 0.245 4.884 4.640 -0.000 0.000 0.347 181 D C 0.563 176.854 176.300 -0.015 0.000 1.498 181 D CA -0.499 53.496 54.000 -0.008 0.000 0.787 181 D CB -0.334 40.476 40.800 0.017 0.000 1.190 181 D HN 0.541 nan 8.370 nan 0.000 0.445 182 G N 0.337 109.115 108.800 -0.037 0.000 2.580 182 G HA2 0.389 4.349 3.960 -0.000 0.000 0.278 182 G HA3 0.389 4.349 3.960 -0.000 0.000 0.278 182 G C 0.402 175.273 174.900 -0.050 0.000 1.212 182 G CA -0.315 44.749 45.100 -0.060 0.000 0.939 182 G HN 0.156 nan 8.290 nan 0.000 0.513 183 D N -2.951 117.410 120.400 -0.066 0.000 2.433 183 D HA 0.236 4.875 4.640 -0.000 0.000 0.211 183 D C 1.476 177.744 176.300 -0.053 0.000 1.114 183 D CA 0.679 54.652 54.000 -0.045 0.000 0.837 183 D CB 0.235 41.017 40.800 -0.030 0.000 0.984 183 D HN 1.117 nan 8.370 nan 0.000 0.505 184 G N 0.227 108.981 108.800 -0.078 0.000 2.194 184 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 184 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 184 G C 0.724 175.572 174.900 -0.087 0.000 0.987 184 G CA 0.449 45.506 45.100 -0.071 0.000 0.635 184 G HN 0.381 nan 8.290 nan 0.000 0.520 185 L N -0.063 121.088 121.223 -0.120 0.000 2.614 185 L HA 0.635 4.975 4.340 -0.000 0.000 0.185 185 L C 1.882 178.500 176.870 -0.420 0.000 1.098 185 L CA 0.527 55.291 54.840 -0.128 0.000 0.852 185 L CB -0.314 41.764 42.059 0.031 0.000 1.213 185 L HN 0.342 nan 8.230 nan 0.000 0.491 186 A N 1.367 123.756 122.820 -0.720 0.000 2.488 186 A HA 0.393 4.713 4.320 -0.000 0.000 0.249 186 A C -2.302 174.842 177.584 -0.733 0.000 1.083 186 A CA -0.838 50.393 52.037 -1.343 0.000 0.768 186 A CB -0.611 17.766 19.000 -1.039 0.000 1.017 186 A HN -0.014 nan 8.150 nan 0.000 0.496 187 P HA 0.141 nan 4.420 nan 0.000 0.272 187 P C -1.730 175.400 177.300 -0.284 0.000 1.223 187 P CA -1.153 61.678 63.100 -0.450 0.000 0.784 187 P CB 0.302 31.699 31.700 -0.504 0.000 0.923 188 P HA -0.159 nan 4.420 nan 0.000 0.226 188 P C 0.694 177.988 177.300 -0.009 0.000 1.146 188 P CA 1.521 64.576 63.100 -0.074 0.000 0.773 188 P CB 0.253 31.921 31.700 -0.054 0.000 0.772 189 Q N -1.811 117.996 119.800 0.012 0.000 2.356 189 Q HA 0.060 4.399 4.340 -0.000 0.000 0.205 189 Q C 0.563 176.667 176.000 0.173 0.000 0.901 189 Q CA -0.072 55.794 55.803 0.106 0.000 0.938 189 Q CB 0.073 28.897 28.738 0.143 0.000 1.081 189 Q HN 0.575 nan 8.270 nan 0.000 0.517 190 H N 0.130 119.135 119.070 -0.108 0.000 2.582 190 H HA 0.016 4.571 4.556 -0.000 0.000 0.345 190 H C 0.700 176.053 175.328 0.041 0.000 1.104 190 H CA -0.480 55.551 56.048 -0.028 0.000 1.390 190 H CB 1.819 31.556 29.762 -0.042 0.000 1.461 190 H HN 0.073 nan 8.280 nan 0.000 0.551 191 L N 3.714 125.027 121.223 0.150 0.000 2.145 191 L HA 0.170 4.510 4.340 -0.000 0.000 0.201 191 L C 0.463 177.351 176.870 0.030 0.000 1.075 191 L CA 1.275 56.167 54.840 0.088 0.000 0.773 191 L CB 0.277 42.376 42.059 0.067 0.000 0.936 191 L HN 0.476 nan 8.230 nan 0.000 0.451 192 I N 1.574 122.148 120.570 0.007 0.000 2.325 192 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 192 I C 0.036 176.250 176.117 0.162 0.000 1.019 192 I CA -0.160 61.078 61.300 -0.103 0.000 1.302 192 I CB 0.638 38.545 38.000 -0.155 0.000 1.401 192 I HN 0.178 nan 8.210 nan 0.000 0.485 193 R N 4.373 124.960 120.500 0.146 0.000 2.873 193 R HA 0.806 5.146 4.340 -0.000 0.000 0.264 193 R C -1.071 175.363 176.300 0.223 0.000 1.026 193 R CA -0.956 55.324 56.100 0.300 0.000 1.002 193 R CB 2.519 32.931 30.300 0.187 0.000 1.174 193 R HN 0.306 nan 8.270 nan 0.000 0.488 194 V N 0.591 120.622 119.914 0.195 0.000 2.815 194 V HA 0.383 4.503 4.120 -0.000 0.000 0.314 194 V C -0.467 175.642 176.094 0.026 0.000 1.064 194 V CA -0.668 61.633 62.300 0.002 0.000 0.952 194 V CB 1.879 33.632 31.823 -0.117 0.000 1.020 194 V HN 0.739 nan 8.190 nan 0.000 0.439 195 E N 1.013 121.200 120.200 -0.022 0.000 2.293 195 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 195 E C 0.611 177.163 176.600 -0.080 0.000 0.879 195 E CA 0.337 56.726 56.400 -0.019 0.000 0.756 195 E CB 1.871 31.578 29.700 0.011 0.000 1.208 195 E HN 0.892 nan 8.360 nan 0.000 0.428 196 G N 3.817 112.557 108.800 -0.100 0.000 2.317 196 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.227 196 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.227 196 G C 0.212 175.052 174.900 -0.101 0.000 1.042 196 G CA 0.124 45.138 45.100 -0.143 0.000 0.623 196 G HN 0.563 nan 8.290 nan 0.000 0.509 197 N N 1.028 119.678 118.700 -0.083 0.000 2.514 197 N HA 0.401 5.141 4.740 -0.000 0.000 0.277 197 N C 1.039 176.519 175.510 -0.051 0.000 1.126 197 N CA -0.432 52.573 53.050 -0.074 0.000 0.978 197 N CB 0.762 39.197 38.487 -0.087 0.000 1.106 197 N HN 0.059 nan 8.380 nan 0.000 0.461 198 L N 1.900 123.094 121.223 -0.048 0.000 2.653 198 L HA 0.252 4.592 4.340 -0.000 0.000 0.231 198 L C 0.616 177.470 176.870 -0.026 0.000 1.153 198 L CA 0.309 55.129 54.840 -0.033 0.000 0.933 198 L CB -0.797 41.241 42.059 -0.036 0.000 1.175 198 L HN 0.602 nan 8.230 nan 0.000 0.473 199 A N 0.870 123.670 122.820 -0.033 0.000 3.045 199 A HA 0.446 4.766 4.320 -0.000 0.000 0.244 199 A C -2.426 175.134 177.584 -0.041 0.000 0.917 199 A CA -0.523 51.496 52.037 -0.030 0.000 1.075 199 A CB -0.018 18.961 19.000 -0.035 0.000 1.202 199 A HN -0.010 nan 8.150 nan 0.000 0.486 200 P HA 0.360 nan 4.420 nan 0.000 0.282 200 P C -0.785 176.455 177.300 -0.101 0.000 1.249 200 P CA 0.034 63.072 63.100 -0.104 0.000 0.806 200 P CB 1.525 33.171 31.700 -0.089 0.000 0.984 201 E N 1.896 121.978 120.200 -0.197 0.000 2.216 201 E HA 0.285 4.634 4.350 -0.000 0.000 0.260 201 E C -1.312 175.155 176.600 -0.221 0.000 0.880 201 E CA -0.686 55.647 56.400 -0.111 0.000 0.765 201 E CB 0.811 30.481 29.700 -0.051 0.000 1.174 201 E HN 0.343 nan 8.360 nan 0.000 0.417 202 Y N 4.494 124.795 120.300 0.001 0.000 2.404 202 Y HA 0.311 4.861 4.550 -0.000 0.000 0.344 202 Y C 0.045 175.998 175.900 0.089 0.000 0.970 202 Y CA -0.303 57.810 58.100 0.023 0.000 1.180 202 Y CB 0.662 38.994 38.460 -0.215 0.000 1.138 202 Y HN 0.334 nan 8.280 nan 0.000 0.510 203 L N 2.809 124.201 121.223 0.283 0.000 2.304 203 L HA 0.675 5.015 4.340 -0.000 0.000 0.268 203 L C -0.546 176.512 176.870 0.313 0.000 1.010 203 L CA -1.084 53.895 54.840 0.232 0.000 0.813 203 L CB 1.972 44.108 42.059 0.129 0.000 1.315 203 L HN 0.441 nan 8.230 nan 0.000 0.445 204 E N 0.257 120.608 120.200 0.253 0.000 2.361 204 E HA 0.135 4.485 4.350 -0.000 0.000 0.270 204 E C -1.686 175.030 176.600 0.194 0.000 0.911 204 E CA -0.512 56.068 56.400 0.300 0.000 0.818 204 E CB 2.014 31.934 29.700 0.368 0.000 1.332 204 E HN 0.510 nan 8.360 nan 0.000 0.402 205 D N 1.594 122.074 120.400 0.134 0.000 2.533 205 D HA -0.048 4.591 4.640 -0.000 0.000 0.236 205 D C 1.091 177.425 176.300 0.057 0.000 1.137 205 D CA 0.618 54.654 54.000 0.061 0.000 0.867 205 D CB 0.783 41.584 40.800 0.001 0.000 1.170 205 D HN 0.333 nan 8.370 nan 0.000 0.474 206 R N 2.216 122.736 120.500 0.034 0.000 2.152 206 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 206 R C 1.808 178.040 176.300 -0.112 0.000 1.117 206 R CA 1.159 57.280 56.100 0.036 0.000 0.981 206 R CB -0.010 30.310 30.300 0.033 0.000 0.870 206 R HN 0.645 nan 8.270 nan 0.000 0.451 207 Q N -0.049 119.628 119.800 -0.204 0.000 2.304 207 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 207 Q C 1.687 177.317 176.000 -0.617 0.000 0.936 207 Q CA 1.452 57.044 55.803 -0.352 0.000 0.878 207 Q CB 0.401 29.024 28.738 -0.192 0.000 0.983 207 Q HN 0.298 nan 8.270 nan 0.000 0.516 208 T N -2.873 111.436 114.554 -0.408 0.000 3.065 208 T HA 0.063 4.412 4.350 -0.000 0.000 0.252 208 T C 0.318 174.869 174.700 -0.249 0.000 1.099 208 T CA 0.359 62.252 62.100 -0.346 0.000 1.063 208 T CB -0.100 68.685 68.868 -0.138 0.000 0.948 208 T HN 0.374 nan 8.240 nan 0.000 0.506 209 F N 0.503 120.446 119.950 -0.012 0.000 2.825 209 F HA -0.202 4.325 4.527 -0.000 0.000 0.358 209 F C 0.579 176.308 175.800 -0.118 0.000 0.639 209 F CA -0.002 57.981 58.000 -0.028 0.000 1.153 209 F CB -2.341 36.638 39.000 -0.036 0.000 1.610 209 F HN 0.324 nan 8.300 nan 0.000 0.305 210 R N 0.967 121.487 120.500 0.033 0.000 2.543 210 R HA 0.308 4.648 4.340 -0.000 0.000 0.277 210 R C 0.222 176.500 176.300 -0.037 0.000 1.074 210 R CA -0.443 55.605 56.100 -0.087 0.000 1.076 210 R CB 0.467 30.735 30.300 -0.054 0.000 0.993 210 R HN 0.092 nan 8.270 nan 0.000 0.459 211 H N 0.337 119.346 119.070 -0.101 0.000 2.482 211 H HA 0.367 4.923 4.556 -0.000 0.000 0.344 211 H C 0.290 175.529 175.328 -0.149 0.000 1.151 211 H CA -0.672 55.230 56.048 -0.244 0.000 1.300 211 H CB 1.648 30.982 29.762 -0.713 0.000 1.494 211 H HN 0.737 nan 8.280 nan 0.000 0.542 212 S N -0.076 115.678 115.700 0.089 0.000 2.615 212 S HA 0.592 5.062 4.470 -0.000 0.000 0.269 212 S C -1.286 173.370 174.600 0.093 0.000 1.161 212 S CA -0.955 57.288 58.200 0.072 0.000 0.817 212 S CB 1.303 64.530 63.200 0.045 0.000 1.131 212 S HN 0.281 nan 8.310 nan 0.000 0.467 213 V N 1.024 120.937 119.914 -0.002 0.000 2.525 213 V HA 0.787 4.907 4.120 -0.000 0.000 0.299 213 V C -0.452 175.581 176.094 -0.102 0.000 1.034 213 V CA -0.719 61.465 62.300 -0.193 0.000 0.863 213 V CB 1.146 32.853 31.823 -0.194 0.000 0.999 213 V HN 0.951 nan 8.190 nan 0.000 0.423 214 V N 6.056 125.884 119.914 -0.144 0.000 2.628 214 V HA 0.884 5.004 4.120 -0.000 0.000 0.306 214 V C -0.842 175.200 176.094 -0.087 0.000 1.045 214 V CA -0.190 62.070 62.300 -0.068 0.000 0.905 214 V CB 2.150 33.949 31.823 -0.041 0.000 0.997 214 V HN 0.673 nan 8.190 nan 0.000 0.436 215 V N 6.523 126.409 119.914 -0.046 0.000 3.007 215 V HA 0.567 4.687 4.120 -0.000 0.000 0.311 215 V C -2.550 173.525 176.094 -0.031 0.000 1.120 215 V CA -2.056 60.211 62.300 -0.056 0.000 0.980 215 V CB 2.872 34.651 31.823 -0.072 0.000 1.033 215 V HN 0.874 nan 8.190 nan 0.000 0.429 216 P HA 0.155 nan 4.420 nan 0.000 0.276 216 P C -1.303 175.983 177.300 -0.025 0.000 1.230 216 P CA 0.045 63.131 63.100 -0.023 0.000 0.776 216 P CB 0.132 31.808 31.700 -0.040 0.000 0.888 217 Y N 3.071 123.324 120.300 -0.078 0.000 2.425 217 Y HA 0.164 4.714 4.550 -0.000 0.000 0.331 217 Y C 0.149 176.005 175.900 -0.073 0.000 1.157 217 Y CA 0.449 58.502 58.100 -0.078 0.000 1.372 217 Y CB 0.598 38.990 38.460 -0.114 0.000 1.253 217 Y HN 0.386 nan 8.280 nan 0.000 0.536 218 E N 7.866 127.458 120.200 -1.012 0.000 2.256 218 E HA 0.315 4.665 4.350 -0.000 0.000 0.268 218 E C -2.651 173.433 176.600 -0.861 0.000 0.877 218 E CA -2.406 53.594 56.400 -0.667 0.000 0.757 218 E CB 1.814 31.300 29.700 -0.357 0.000 1.183 218 E HN 0.497 nan 8.360 nan 0.000 0.418 219 P HA 0.085 nan 4.420 nan 0.000 0.270 219 P C -2.515 174.654 177.300 -0.218 0.000 1.223 219 P CA -1.037 61.971 63.100 -0.154 0.000 0.785 219 P CB -0.177 31.523 31.700 0.001 0.000 0.923 220 P HA 0.042 nan 4.420 nan 0.000 0.267 220 P C -0.251 176.925 177.300 -0.207 0.000 1.200 220 P CA 0.331 63.277 63.100 -0.256 0.000 0.772 220 P CB 0.338 31.863 31.700 -0.293 0.000 0.855 221 E N 0.760 120.827 120.200 -0.222 0.000 2.392 221 E HA 0.322 4.672 4.350 -0.000 0.000 0.259 221 E C 0.147 176.655 176.600 -0.153 0.000 1.108 221 E CA -0.675 55.625 56.400 -0.166 0.000 0.916 221 E CB 0.454 30.060 29.700 -0.157 0.000 0.989 221 E HN 0.462 nan 8.360 nan 0.000 0.432 222 A N 1.330 124.084 122.820 -0.110 0.000 2.567 222 A HA 0.313 4.633 4.320 -0.000 0.000 0.240 222 A C 1.228 178.753 177.584 -0.098 0.000 1.053 222 A CA 0.882 52.865 52.037 -0.090 0.000 0.755 222 A CB -0.571 18.391 19.000 -0.064 0.000 0.978 222 A HN 0.829 nan 8.150 nan 0.000 0.507 223 G N 0.792 109.538 108.800 -0.091 0.000 2.213 223 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.236 223 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.236 223 G C 0.566 175.392 174.900 -0.122 0.000 0.991 223 G CA 0.641 45.690 45.100 -0.084 0.000 0.629 223 G HN 1.707 nan 8.290 nan 0.000 0.517 224 S N -0.556 115.025 115.700 -0.198 0.000 2.681 224 S HA 0.671 5.141 4.470 -0.000 0.000 0.299 224 S C 0.723 175.132 174.600 -0.319 0.000 1.113 224 S CA -0.141 57.859 58.200 -0.334 0.000 1.013 224 S CB 1.550 64.427 63.200 -0.539 0.000 1.076 224 S HN 0.171 nan 8.310 nan 0.000 0.534 225 E N 0.749 120.717 120.200 -0.387 0.000 2.511 225 E HA 0.170 4.520 4.350 -0.000 0.000 0.209 225 E C -0.830 175.374 176.600 -0.659 0.000 0.986 225 E CA 0.229 56.437 56.400 -0.319 0.000 0.974 225 E CB 0.629 30.285 29.700 -0.072 0.000 1.030 225 E HN 0.712 nan 8.360 nan 0.000 0.490 226 Y N -2.048 117.759 120.300 -0.821 0.000 2.644 226 Y HA 0.644 5.193 4.550 -0.000 0.000 0.338 226 Y C -0.360 175.213 175.900 -0.544 0.000 1.119 226 Y CA -1.349 56.130 58.100 -1.034 0.000 1.060 226 Y CB 1.189 38.576 38.460 -1.789 0.000 1.294 226 Y HN -0.265 nan 8.280 nan 0.000 0.472 227 T N 0.900 115.273 114.554 -0.302 0.000 2.807 227 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 227 T C -0.823 173.826 174.700 -0.084 0.000 0.993 227 T CA -0.283 61.669 62.100 -0.246 0.000 0.970 227 T CB 0.869 69.570 68.868 -0.279 0.000 0.950 227 T HN 0.844 nan 8.240 nan 0.000 0.441 228 T N 5.329 119.829 114.554 -0.090 0.000 2.928 228 T HA 0.674 5.024 4.350 -0.000 0.000 0.284 228 T C -0.336 174.313 174.700 -0.084 0.000 1.008 228 T CA -0.577 61.491 62.100 -0.054 0.000 1.057 228 T CB 0.476 69.324 68.868 -0.034 0.000 1.018 228 T HN 0.606 nan 8.240 nan 0.000 0.493 229 I N 2.323 122.806 120.570 -0.145 0.000 2.571 229 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 229 I C -1.113 174.809 176.117 -0.324 0.000 1.134 229 I CA -0.853 60.331 61.300 -0.194 0.000 1.052 229 I CB 1.789 39.654 38.000 -0.226 0.000 1.237 229 I HN 0.653 nan 8.210 nan 0.000 0.435 230 H N 5.673 124.584 119.070 -0.266 0.000 2.782 230 H HA 0.422 4.978 4.556 -0.000 0.000 0.285 230 H C -1.014 174.176 175.328 -0.230 0.000 1.093 230 H CA 0.156 56.114 56.048 -0.150 0.000 1.410 230 H CB 0.304 30.025 29.762 -0.070 0.000 1.439 230 H HN 0.296 nan 8.280 nan 0.000 0.469 231 Y N 1.526 121.904 120.300 0.129 0.000 2.568 231 Y HA 0.529 5.079 4.550 -0.000 0.000 0.327 231 Y C 0.266 176.228 175.900 0.102 0.000 1.163 231 Y CA -0.806 57.346 58.100 0.086 0.000 1.219 231 Y CB 1.457 39.963 38.460 0.078 0.000 1.308 231 Y HN 0.403 nan 8.280 nan 0.000 0.503 232 K N 0.394 120.898 120.400 0.173 0.000 2.546 232 K HA 0.423 4.743 4.320 -0.000 0.000 0.264 232 K C -2.191 174.350 176.600 -0.098 0.000 0.937 232 K CA -0.827 55.548 56.287 0.147 0.000 0.833 232 K CB 2.040 34.624 32.500 0.141 0.000 1.378 232 K HN 0.402 nan 8.250 nan 0.000 0.432 233 Y N 1.945 122.331 120.300 0.143 0.000 2.352 233 Y HA 0.323 4.872 4.550 -0.000 0.000 0.339 233 Y C 0.631 176.573 175.900 0.070 0.000 0.992 233 Y CA -0.928 57.231 58.100 0.098 0.000 1.100 233 Y CB 1.497 39.999 38.460 0.071 0.000 1.192 233 Y HN 0.388 nan 8.280 nan 0.000 0.458 234 M N 2.079 121.758 119.600 0.131 0.000 2.475 234 M HA 0.234 4.714 4.480 -0.000 0.000 0.283 234 M C -0.711 175.556 176.300 -0.056 0.000 1.165 234 M CA 0.147 55.494 55.300 0.079 0.000 0.976 234 M CB -0.094 32.553 32.600 0.079 0.000 1.428 234 M HN 0.575 nan 8.290 nan 0.000 0.495 235 C N 1.072 120.316 119.300 -0.093 0.000 2.880 235 C HA 0.523 4.983 4.460 -0.000 0.000 0.320 235 C C -0.473 174.428 174.990 -0.147 0.000 1.176 235 C CA -0.921 57.893 59.018 -0.340 0.000 1.390 235 C CB 1.637 29.264 27.740 -0.188 0.000 1.846 235 C HN 0.409 nan 8.230 nan 0.000 0.478 236 N N 1.979 120.581 118.700 -0.164 0.000 2.503 236 N HA 0.165 4.905 4.740 -0.000 0.000 0.267 236 N C 0.969 176.479 175.510 -0.001 0.000 1.214 236 N CA 0.058 53.095 53.050 -0.022 0.000 0.959 236 N CB 1.527 40.035 38.487 0.035 0.000 1.142 236 N HN 0.721 nan 8.380 nan 0.000 0.455 237 S N 0.081 115.786 115.700 0.008 0.000 2.442 237 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 237 S C 1.385 176.003 174.600 0.031 0.000 1.007 237 S CA 0.948 59.156 58.200 0.014 0.000 0.965 237 S CB -0.102 63.096 63.200 -0.004 0.000 0.773 237 S HN 0.715 nan 8.310 nan 0.000 0.504 238 S N -0.271 115.449 115.700 0.034 0.000 2.618 238 S HA 0.274 4.744 4.470 -0.000 0.000 0.242 238 S C 0.146 174.777 174.600 0.051 0.000 0.972 238 S CA -0.655 57.568 58.200 0.039 0.000 1.004 238 S CB -0.761 62.462 63.200 0.038 0.000 0.778 238 S HN 0.292 nan 8.310 nan 0.000 0.459 239 C N 2.678 122.015 119.300 0.061 0.000 2.369 239 C HA 0.491 4.951 4.460 -0.000 0.000 0.358 239 C C 0.735 175.773 174.990 0.079 0.000 1.274 239 C CA -0.792 58.280 59.018 0.090 0.000 1.935 239 C CB -0.350 27.461 27.740 0.118 0.000 2.431 239 C HN 0.631 nan 8.230 nan 0.000 0.545 240 M N 2.789 122.431 119.600 0.071 0.000 2.238 240 M HA 0.339 4.818 4.480 -0.000 0.000 0.347 240 M C 1.400 177.746 176.300 0.076 0.000 1.173 240 M CA 1.412 56.746 55.300 0.057 0.000 1.147 240 M CB 0.466 33.090 32.600 0.039 0.000 1.547 240 M HN 1.064 nan 8.290 nan 0.000 0.455 241 G N 1.664 110.504 108.800 0.066 0.000 2.320 241 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 241 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 241 G C 0.403 175.360 174.900 0.094 0.000 1.033 241 G CA 0.041 45.187 45.100 0.076 0.000 0.620 241 G HN 0.960 nan 8.290 nan 0.000 0.517 242 G N -0.533 108.330 108.800 0.104 0.000 3.182 242 G HA2 0.525 4.485 3.960 -0.000 0.000 0.167 242 G HA3 0.525 4.485 3.960 -0.000 0.000 0.167 242 G C 1.375 176.364 174.900 0.148 0.000 1.537 242 G CA 0.443 45.616 45.100 0.122 0.000 1.046 242 G HN 0.289 nan 8.290 nan 0.000 0.580 243 M N -0.145 119.551 119.600 0.161 0.000 2.296 243 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 243 M C 0.907 177.263 176.300 0.093 0.000 1.064 243 M CA 0.751 56.197 55.300 0.243 0.000 1.109 243 M CB -0.279 32.445 32.600 0.206 0.000 1.396 243 M HN 0.494 nan 8.290 nan 0.000 0.430 244 N N 1.880 120.616 118.700 0.059 0.000 2.614 244 N HA -0.225 4.514 4.740 -0.000 0.000 0.276 244 N C -0.227 175.276 175.510 -0.010 0.000 1.119 244 N CA 0.976 54.038 53.050 0.020 0.000 0.742 244 N CB -0.522 37.969 38.487 0.007 0.000 0.900 244 N HN 0.489 nan 8.380 nan 0.000 0.549 245 R N -2.185 118.318 120.500 0.005 0.000 4.024 245 R HA -0.302 4.038 4.340 -0.000 0.000 0.391 245 R C -0.291 175.988 176.300 -0.035 0.000 1.157 245 R CA 1.825 57.921 56.100 -0.008 0.000 1.215 245 R CB -1.129 29.166 30.300 -0.010 0.000 1.738 245 R HN 0.609 nan 8.270 nan 0.000 0.566 246 R N 2.102 122.564 120.500 -0.063 0.000 2.347 246 R HA 0.176 4.516 4.340 -0.000 0.000 0.304 246 R C -1.983 174.328 176.300 0.019 0.000 1.072 246 R CA -1.411 54.609 56.100 -0.133 0.000 0.980 246 R CB 0.394 30.453 30.300 -0.402 0.000 0.986 246 R HN 0.012 nan 8.270 nan 0.000 0.448 247 P HA 0.065 nan 4.420 nan 0.000 0.271 247 P C -0.423 176.914 177.300 0.061 0.000 1.218 247 P CA 0.093 63.197 63.100 0.007 0.000 0.780 247 P CB 0.727 32.416 31.700 -0.019 0.000 0.901 248 I N -0.887 119.664 120.570 -0.032 0.000 3.002 248 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 248 I C -1.323 174.708 176.117 -0.143 0.000 1.087 248 I CA -1.652 59.586 61.300 -0.103 0.000 1.017 248 I CB 2.200 40.075 38.000 -0.208 0.000 1.226 248 I HN 0.081 nan 8.210 nan 0.000 0.443 249 L N 2.395 123.517 121.223 -0.168 0.000 2.376 249 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 249 L C -0.470 176.218 176.870 -0.303 0.000 0.987 249 L CA 0.178 54.892 54.840 -0.210 0.000 0.828 249 L CB 1.866 43.852 42.059 -0.121 0.000 1.249 249 L HN 0.733 nan 8.230 nan 0.000 0.409 250 T N 6.317 120.537 114.554 -0.556 0.000 2.749 250 T HA 0.465 4.815 4.350 -0.000 0.000 0.295 250 T C 0.049 174.450 174.700 -0.497 0.000 0.936 250 T CA -0.116 61.617 62.100 -0.611 0.000 1.060 250 T CB 0.107 68.379 68.868 -0.994 0.000 0.904 250 T HN 0.271 nan 8.240 nan 0.000 0.500 251 I N 5.294 125.723 120.570 -0.236 0.000 2.304 251 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 251 I C 0.009 176.117 176.117 -0.014 0.000 1.018 251 I CA -0.745 60.502 61.300 -0.088 0.000 1.260 251 I CB 0.834 38.809 38.000 -0.041 0.000 1.390 251 I HN 0.453 nan 8.210 nan 0.000 0.475 252 I N 6.428 127.061 120.570 0.105 0.000 2.328 252 I HA 0.235 4.404 4.170 -0.000 0.000 0.287 252 I C 0.518 176.804 176.117 0.282 0.000 1.012 252 I CA -0.263 61.162 61.300 0.209 0.000 1.195 252 I CB 1.431 39.635 38.000 0.340 0.000 1.350 252 I HN 0.539 nan 8.210 nan 0.000 0.464 253 T N 4.263 118.899 114.554 0.136 0.000 2.829 253 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 253 T C -0.628 173.964 174.700 -0.181 0.000 0.999 253 T CA -0.782 61.335 62.100 0.027 0.000 0.983 253 T CB 2.255 71.139 68.868 0.027 0.000 0.968 253 T HN 0.338 nan 8.240 nan 0.000 0.446 254 L N 3.435 124.370 121.223 -0.480 0.000 2.262 254 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 254 L C -0.008 176.680 176.870 -0.305 0.000 1.035 254 L CA -0.165 54.316 54.840 -0.599 0.000 0.820 254 L CB 0.374 41.712 42.059 -1.201 0.000 1.204 254 L HN 0.893 nan 8.230 nan 0.000 0.424 255 E N 2.249 122.332 120.200 -0.195 0.000 2.339 255 E HA 0.475 4.824 4.350 -0.000 0.000 0.262 255 E C -1.355 175.174 176.600 -0.118 0.000 0.934 255 E CA -1.016 55.314 56.400 -0.117 0.000 0.802 255 E CB 1.339 31.002 29.700 -0.062 0.000 1.275 255 E HN 0.584 nan 8.360 nan 0.000 0.427 256 D N 0.210 120.563 120.400 -0.079 0.000 2.411 256 D HA -0.034 4.605 4.640 -0.000 0.000 0.251 256 D C 1.124 177.394 176.300 -0.050 0.000 1.201 256 D CA -0.074 53.882 54.000 -0.073 0.000 0.996 256 D CB 0.778 41.552 40.800 -0.042 0.000 1.101 256 D HN 0.457 nan 8.370 nan 0.000 0.504 257 S N -0.202 115.473 115.700 -0.042 0.000 2.387 257 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 257 S C 1.541 176.129 174.600 -0.019 0.000 1.035 257 S CA 1.403 59.587 58.200 -0.028 0.000 1.014 257 S CB -1.031 62.156 63.200 -0.022 0.000 0.836 257 S HN 0.570 nan 8.310 nan 0.000 0.466 258 S N 0.068 115.759 115.700 -0.016 0.000 2.634 258 S HA 0.575 5.045 4.470 -0.000 0.000 0.221 258 S C 1.451 176.046 174.600 -0.008 0.000 0.952 258 S CA 0.111 58.306 58.200 -0.009 0.000 0.930 258 S CB -0.103 63.094 63.200 -0.005 0.000 0.780 258 S HN 1.341 nan 8.310 nan 0.000 0.498 259 G N 1.722 110.514 108.800 -0.013 0.000 2.217 259 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 259 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 259 G C -0.157 174.738 174.900 -0.008 0.000 0.990 259 G CA -0.335 44.758 45.100 -0.011 0.000 0.627 259 G HN 0.515 nan 8.290 nan 0.000 0.522 260 N N 1.396 120.093 118.700 -0.004 0.000 2.458 260 N HA 0.247 4.987 4.740 -0.000 0.000 0.258 260 N C 0.577 176.093 175.510 0.011 0.000 1.219 260 N CA -0.256 52.799 53.050 0.008 0.000 0.902 260 N CB 0.998 39.495 38.487 0.016 0.000 1.076 260 N HN 0.325 nan 8.380 nan 0.000 0.455 261 L N 2.967 124.207 121.223 0.030 0.000 2.499 261 L HA 0.008 4.347 4.340 -0.000 0.000 0.273 261 L C 0.569 177.490 176.870 0.084 0.000 1.195 261 L CA 0.621 55.492 54.840 0.051 0.000 0.882 261 L CB 0.046 42.154 42.059 0.082 0.000 1.133 261 L HN 0.614 nan 8.230 nan 0.000 0.483 262 L N 4.764 126.015 121.223 0.046 0.000 2.840 262 L HA 0.399 4.739 4.340 -0.000 0.000 0.249 262 L C 0.667 177.583 176.870 0.077 0.000 1.119 262 L CA 0.254 55.145 54.840 0.085 0.000 0.930 262 L CB 0.809 42.854 42.059 -0.022 0.000 1.295 262 L HN 0.820 nan 8.230 nan 0.000 0.534 263 G N 0.256 109.071 108.800 0.026 0.000 2.442 263 G HA2 0.422 4.382 3.960 -0.000 0.000 0.296 263 G HA3 0.422 4.382 3.960 -0.000 0.000 0.296 263 G C -2.004 172.998 174.900 0.170 0.000 1.564 263 G CA -0.569 44.566 45.100 0.059 0.000 0.828 263 G HN -0.108 nan 8.290 nan 0.000 0.571 264 R N 0.535 121.248 120.500 0.355 0.000 2.668 264 R HA 0.652 4.992 4.340 -0.000 0.000 0.272 264 R C -2.282 174.247 176.300 0.382 0.000 1.019 264 R CA -0.675 55.645 56.100 0.367 0.000 0.894 264 R CB 2.608 33.068 30.300 0.266 0.000 1.228 264 R HN 0.598 nan 8.270 nan 0.000 0.460 265 D N 0.247 120.858 120.400 0.352 0.000 2.622 265 D HA 0.432 5.072 4.640 -0.000 0.000 0.255 265 D C -1.602 174.837 176.300 0.232 0.000 1.246 265 D CA 0.044 54.194 54.000 0.250 0.000 0.795 265 D CB 2.425 43.323 40.800 0.163 0.000 1.369 265 D HN 0.610 nan 8.370 nan 0.000 0.425 266 S N -0.224 115.608 115.700 0.220 0.000 2.671 266 S HA 0.914 5.383 4.470 -0.000 0.000 0.277 266 S C -1.307 173.484 174.600 0.320 0.000 1.165 266 S CA -0.866 57.437 58.200 0.172 0.000 0.822 266 S CB 1.767 64.992 63.200 0.042 0.000 1.150 266 S HN 0.587 nan 8.310 nan 0.000 0.479 267 F N -1.479 118.529 119.950 0.096 0.000 2.672 267 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 267 F C -0.874 174.928 175.800 0.004 0.000 1.113 267 F CA -0.919 57.128 58.000 0.078 0.000 0.996 267 F CB 0.970 40.052 39.000 0.137 0.000 1.286 267 F HN 0.839 nan 8.300 nan 0.000 0.441 268 E N 1.756 122.006 120.200 0.083 0.000 2.373 268 E HA 0.587 4.937 4.350 -0.000 0.000 0.263 268 E C -1.624 174.934 176.600 -0.069 0.000 1.073 268 E CA -0.763 55.596 56.400 -0.068 0.000 0.894 268 E CB 1.855 31.513 29.700 -0.070 0.000 1.008 268 E HN 0.762 nan 8.360 nan 0.000 0.420 269 V N 3.881 123.675 119.914 -0.200 0.000 2.971 269 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 269 V C -1.560 174.317 176.094 -0.361 0.000 1.130 269 V CA -0.729 61.400 62.300 -0.285 0.000 0.964 269 V CB 2.032 33.667 31.823 -0.313 0.000 1.029 269 V HN 0.801 nan 8.190 nan 0.000 0.427 270 R N 4.042 124.275 120.500 -0.445 0.000 2.502 270 R HA 0.744 5.084 4.340 -0.000 0.000 0.300 270 R C -2.006 174.174 176.300 -0.200 0.000 0.984 270 R CA -0.460 55.459 56.100 -0.301 0.000 0.882 270 R CB 2.141 32.248 30.300 -0.322 0.000 1.180 270 R HN 0.633 nan 8.270 nan 0.000 0.444 271 V N 5.257 125.094 119.914 -0.128 0.000 2.333 271 V HA 0.425 4.545 4.120 -0.000 0.000 0.274 271 V C -0.044 176.062 176.094 0.019 0.000 1.028 271 V CA -0.529 61.739 62.300 -0.054 0.000 0.851 271 V CB 0.520 32.322 31.823 -0.035 0.000 1.000 271 V HN 0.943 nan 8.190 nan 0.000 0.456 272 C N 2.353 121.689 119.300 0.060 0.000 3.236 272 C HA 0.888 5.347 4.460 -0.000 0.000 0.312 272 C C 1.306 176.345 174.990 0.082 0.000 1.374 272 C CA -0.221 58.843 59.018 0.077 0.000 1.455 272 C CB 1.415 29.215 27.740 0.100 0.000 1.834 272 C HN 0.823 nan 8.230 nan 0.000 0.460 273 A N -0.823 122.041 122.820 0.073 0.000 2.021 273 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 273 A C 0.955 178.575 177.584 0.060 0.000 1.163 273 A CA 1.047 53.125 52.037 0.068 0.000 0.676 273 A CB -0.531 18.506 19.000 0.061 0.000 0.818 273 A HN 1.044 nan 8.150 nan 0.000 0.453 274 C N 0.896 120.229 119.300 0.055 0.000 2.627 274 C HA 0.338 4.798 4.460 -0.000 0.000 0.369 274 C C -1.114 173.900 174.990 0.039 0.000 1.246 274 C CA -1.044 57.997 59.018 0.037 0.000 1.663 274 C CB -0.079 27.674 27.740 0.021 0.000 1.778 274 C HN 0.476 nan 8.230 nan 0.000 0.516 275 P HA -0.112 nan 4.420 nan 0.000 0.214 275 P C 1.750 179.022 177.300 -0.046 0.000 1.162 275 P CA 2.150 65.305 63.100 0.091 0.000 0.879 275 P CB 0.188 31.972 31.700 0.139 0.000 0.786 276 G N 0.775 109.552 108.800 -0.039 0.000 2.586 276 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 276 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 276 G C 1.938 176.749 174.900 -0.148 0.000 1.216 276 G CA 1.406 46.452 45.100 -0.090 0.000 0.786 276 G HN 0.273 nan 8.290 nan 0.000 0.583 277 R N 0.404 120.845 120.500 -0.098 0.000 2.115 277 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 277 R C 2.142 178.345 176.300 -0.162 0.000 1.133 277 R CA 2.178 58.217 56.100 -0.101 0.000 0.935 277 R CB -0.658 29.609 30.300 -0.055 0.000 0.853 277 R HN 0.265 nan 8.270 nan 0.000 0.433 278 D N -0.185 120.117 120.400 -0.162 0.000 2.228 278 D HA -0.205 4.435 4.640 -0.000 0.000 0.203 278 D C 1.952 177.905 176.300 -0.578 0.000 0.988 278 D CA 1.039 54.912 54.000 -0.211 0.000 0.864 278 D CB -0.207 40.578 40.800 -0.025 0.000 0.928 278 D HN 0.382 nan 8.370 nan 0.000 0.469 279 R N 0.991 120.980 120.500 -0.850 0.000 2.062 279 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 279 R C 2.461 178.429 176.300 -0.554 0.000 1.128 279 R CA 1.051 56.426 56.100 -1.208 0.000 0.960 279 R CB 0.094 29.863 30.300 -0.886 0.000 0.855 279 R HN 0.182 nan 8.270 nan 0.000 0.432 280 R N 0.010 120.307 120.500 -0.339 0.000 2.062 280 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 280 R C 1.496 177.700 176.300 -0.159 0.000 1.128 280 R CA 1.721 57.699 56.100 -0.202 0.000 0.960 280 R CB -1.106 29.108 30.300 -0.143 0.000 0.855 280 R HN 0.169 nan 8.270 nan 0.000 0.432 281 T N -1.957 112.506 114.554 -0.151 0.000 3.658 281 T HA 0.096 4.445 4.350 -0.000 0.000 0.250 281 T C 0.775 175.423 174.700 -0.087 0.000 1.060 281 T CA 0.596 62.637 62.100 -0.098 0.000 0.962 281 T CB 0.093 68.917 68.868 -0.075 0.000 1.075 281 T HN 0.615 nan 8.240 nan 0.000 0.610 282 E N -0.191 119.943 120.200 -0.110 0.000 2.626 282 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 282 E C -0.108 176.459 176.600 -0.054 0.000 0.950 282 E CA -0.135 56.230 56.400 -0.057 0.000 1.583 282 E CB 0.353 30.037 29.700 -0.026 0.000 1.881 282 E HN 0.405 nan 8.360 nan 0.000 0.979 283 E N 2.529 122.665 120.200 -0.106 0.000 1.939 283 E HA 0.014 4.364 4.350 -0.000 0.000 0.259 283 E C -0.637 175.926 176.600 -0.061 0.000 1.259 283 E CA 0.416 56.762 56.400 -0.090 0.000 0.971 283 E CB -0.027 29.597 29.700 -0.127 0.000 1.055 283 E HN 0.269 nan 8.360 nan 0.000 0.420 284 E N 0.000 120.176 120.200 -0.040 0.000 2.725 284 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 284 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 284 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 284 E HN 0.000 nan 8.360 nan 0.000 0.440