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 3d05_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLX XXXXXXVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERXXXS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRSPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EEN 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.611 174.600 0.018 0.000 1.055 96 S CA 0.000 58.210 58.200 0.016 0.000 1.107 96 S CB 0.000 nan 63.200 nan 0.000 0.593 97 V N 2.160 122.085 119.914 0.019 0.000 2.686 97 V HA 0.671 4.791 4.120 0.000 0.000 0.295 97 V C -2.269 173.832 176.094 0.012 0.000 1.057 97 V CA -1.440 60.872 62.300 0.021 0.000 1.012 97 V CB 0.878 32.718 31.823 0.029 0.000 1.006 97 V HN 0.752 nan 8.190 nan 0.000 0.477 98 P HA 0.125 nan 4.420 nan 0.000 0.265 98 P C -0.468 176.837 177.300 0.007 0.000 1.193 98 P CA 0.307 63.409 63.100 0.004 0.000 0.765 98 P CB 0.411 32.111 31.700 -0.001 0.000 0.823 99 S N 1.402 117.106 115.700 0.007 0.000 2.568 99 S HA 0.009 4.479 4.470 0.000 0.000 0.282 99 S C 0.924 175.538 174.600 0.023 0.000 1.338 99 S CA -0.233 57.974 58.200 0.011 0.000 1.045 99 S CB 0.148 63.349 63.200 0.002 0.000 0.873 99 S HN 0.564 nan 8.310 nan 0.000 0.516 100 Q N 1.735 121.552 119.800 0.028 0.000 2.194 100 Q HA 0.344 4.684 4.340 0.000 0.000 0.214 100 Q C -0.175 175.863 176.000 0.063 0.000 0.838 100 Q CA -0.534 55.293 55.803 0.039 0.000 0.972 100 Q CB 0.038 28.791 28.738 0.026 0.000 1.131 100 Q HN 0.357 nan 8.270 nan 0.000 0.498 101 K N 2.433 122.869 120.400 0.061 0.000 2.412 101 K HA 0.075 4.395 4.320 0.000 0.000 0.284 101 K C -0.671 176.007 176.600 0.130 0.000 1.046 101 K CA 0.290 56.622 56.287 0.076 0.000 0.999 101 K CB 0.453 32.982 32.500 0.049 0.000 0.941 101 K HN 0.068 nan 8.250 nan 0.000 0.474 102 T N 5.005 119.639 114.554 0.134 0.000 2.866 102 T HA -0.074 4.276 4.350 0.000 0.000 0.293 102 T C -0.829 174.019 174.700 0.248 0.000 1.005 102 T CA 0.638 62.838 62.100 0.168 0.000 1.162 102 T CB -0.167 68.774 68.868 0.120 0.000 0.968 102 T HN 0.444 nan 8.240 nan 0.000 0.530 103 Y N 2.755 123.122 120.300 0.112 0.000 2.400 103 Y HA 0.266 4.816 4.550 0.000 0.000 0.335 103 Y C 0.825 176.820 175.900 0.158 0.000 1.066 103 Y CA -0.938 57.229 58.100 0.112 0.000 1.285 103 Y CB 0.663 39.185 38.460 0.103 0.000 1.103 103 Y HN 0.669 nan 8.280 nan 0.000 0.490 104 Q N 3.828 123.569 119.800 -0.099 0.000 2.230 104 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 104 Q C 1.252 177.086 176.000 -0.277 0.000 0.963 104 Q CA 0.957 56.704 55.803 -0.094 0.000 0.866 104 Q CB 0.119 28.831 28.738 -0.043 0.000 0.931 104 Q HN 1.026 nan 8.270 nan 0.000 0.452 105 G N 0.312 108.673 108.800 -0.732 0.000 2.697 105 G HA2 -0.319 3.641 3.960 0.000 0.000 0.240 105 G HA3 -0.319 3.641 3.960 0.000 0.000 0.240 105 G C 0.451 175.133 174.900 -0.364 0.000 1.346 105 G CA -0.040 44.571 45.100 -0.815 0.000 0.887 105 G HN 0.262 nan 8.290 nan 0.000 0.569 106 S N -0.749 114.733 115.700 -0.363 0.000 2.453 106 S HA 0.007 4.477 4.470 0.000 0.000 0.231 106 S C 1.526 175.763 174.600 -0.606 0.000 1.005 106 S CA 2.156 60.046 58.200 -0.517 0.000 0.949 106 S CB -0.169 62.594 63.200 -0.728 0.000 0.774 106 S HN 0.507 nan 8.310 nan 0.000 0.510 107 Y N 0.729 120.983 120.300 -0.076 0.000 2.485 107 Y HA 0.395 4.945 4.550 0.000 0.000 0.260 107 Y C 1.493 177.400 175.900 0.011 0.000 1.173 107 Y CA -0.494 57.581 58.100 -0.042 0.000 1.252 107 Y CB -0.280 38.130 38.460 -0.083 0.000 1.123 107 Y HN 0.217 nan 8.280 nan 0.000 0.524 108 G N 1.356 110.202 108.800 0.077 0.000 2.350 108 G HA2 -0.346 3.614 3.960 0.000 0.000 0.298 108 G HA3 -0.346 3.614 3.960 0.000 0.000 0.298 108 G C -0.283 174.720 174.900 0.173 0.000 1.037 108 G CA -0.192 44.956 45.100 0.081 0.000 1.074 108 G HN 0.317 nan 8.290 nan 0.000 0.511 109 F N 1.670 121.634 119.950 0.023 0.000 2.472 109 F HA 0.693 5.220 4.527 0.000 0.000 0.364 109 F C 0.728 176.572 175.800 0.073 0.000 1.090 109 F CA -0.959 57.074 58.000 0.056 0.000 1.188 109 F CB 0.524 39.544 39.000 0.033 0.000 1.105 109 F HN 0.345 nan 8.300 nan 0.000 0.536 110 R N 5.893 126.129 120.500 -0.440 0.000 2.771 110 R HA 0.618 4.958 4.340 0.000 0.000 0.274 110 R C -1.425 174.623 176.300 -0.420 0.000 0.987 110 R CA -1.149 54.714 56.100 -0.396 0.000 0.908 110 R CB 2.114 32.324 30.300 -0.151 0.000 1.213 110 R HN 0.597 nan 8.270 nan 0.000 0.468 111 L N 0.462 121.486 121.223 -0.332 0.000 2.344 111 L HA 0.750 5.090 4.340 0.000 0.000 0.272 111 L C 0.521 177.199 176.870 -0.319 0.000 1.035 111 L CA -0.696 53.964 54.840 -0.301 0.000 0.807 111 L CB 1.851 43.719 42.059 -0.318 0.000 1.237 111 L HN 0.798 nan 8.230 nan 0.000 0.442 112 G N 0.655 109.206 108.800 -0.414 0.000 2.642 112 G HA2 0.771 4.731 3.960 0.000 0.000 0.293 112 G HA3 0.771 4.731 3.960 0.000 0.000 0.293 112 G C -1.698 172.680 174.900 -0.870 0.000 1.341 112 G CA -0.343 44.510 45.100 -0.412 0.000 0.916 112 G HN 0.296 nan 8.290 nan 0.000 0.474 113 F N -0.738 119.103 119.950 -0.181 0.000 2.613 113 F HA 0.540 5.067 4.527 0.000 0.000 0.310 113 F C 0.361 176.145 175.800 -0.026 0.000 1.085 113 F CA -0.885 56.981 58.000 -0.224 0.000 0.945 113 F CB 1.859 40.465 39.000 -0.656 0.000 1.298 113 F HN 0.231 nan 8.300 nan 0.000 0.455 123 T N -2.189 112.395 114.554 0.049 0.000 3.037 123 T HA 0.329 4.679 4.350 0.000 0.000 0.251 123 T C 0.448 175.199 174.700 0.085 0.000 1.079 123 T CA 0.708 62.844 62.100 0.060 0.000 1.067 123 T CB 0.274 69.171 68.868 0.048 0.000 0.948 123 T HN 1.504 nan 8.240 nan 0.000 0.496 124 C N 1.758 121.113 119.300 0.091 0.000 2.705 124 C HA 0.717 5.177 4.460 0.000 0.000 0.369 124 C C -0.766 174.304 174.990 0.133 0.000 1.069 124 C CA -0.310 58.783 59.018 0.126 0.000 1.260 124 C CB 0.565 28.384 27.740 0.131 0.000 1.764 124 C HN 0.492 nan 8.230 nan 0.000 0.469 125 T N 4.367 119.021 114.554 0.166 0.000 2.886 125 T HA 0.619 4.969 4.350 0.000 0.000 0.292 125 T C -1.674 173.171 174.700 0.241 0.000 1.012 125 T CA -0.202 61.997 62.100 0.164 0.000 0.982 125 T CB 1.219 70.133 68.868 0.076 0.000 1.018 125 T HN 0.701 nan 8.240 nan 0.000 0.451 126 Y N 3.260 123.591 120.300 0.052 0.000 2.377 126 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 126 Y C -0.133 175.761 175.900 -0.009 0.000 1.011 126 Y CA -0.715 57.359 58.100 -0.043 0.000 1.093 126 Y CB 1.803 40.118 38.460 -0.242 0.000 1.201 126 Y HN 0.546 nan 8.280 nan 0.000 0.455 127 S N 8.191 123.449 115.700 -0.737 0.000 2.434 127 S HA 0.361 4.831 4.470 0.000 0.000 0.318 127 S C -2.095 171.935 174.600 -0.951 0.000 1.062 127 S CA -1.711 56.136 58.200 -0.588 0.000 1.116 127 S CB 0.833 63.928 63.200 -0.175 0.000 0.977 127 S HN 0.662 nan 8.310 nan 0.000 0.480 128 P HA -0.093 nan 4.420 nan 0.000 0.216 128 P C 1.483 178.693 177.300 -0.149 0.000 1.150 128 P CA 1.433 64.393 63.100 -0.234 0.000 0.837 128 P CB 0.070 31.787 31.700 0.028 0.000 0.786 129 A N -0.641 122.098 122.820 -0.135 0.000 1.892 129 A HA -0.180 4.140 4.320 0.000 0.000 0.218 129 A C 2.080 179.621 177.584 -0.071 0.000 1.188 129 A CA 1.749 53.741 52.037 -0.076 0.000 0.631 129 A CB -1.607 17.352 19.000 -0.067 0.000 0.822 129 A HN 0.177 nan 8.150 nan 0.000 0.447 130 L N -1.195 119.963 121.223 -0.108 0.000 2.585 130 L HA 0.123 4.463 4.340 0.000 0.000 0.226 130 L C 0.858 177.676 176.870 -0.087 0.000 1.113 130 L CA 0.295 55.097 54.840 -0.064 0.000 0.876 130 L CB -0.353 41.702 42.059 -0.006 0.000 1.072 130 L HN 0.660 nan 8.230 nan 0.000 0.468 131 N N 1.905 120.506 118.700 -0.164 0.000 2.705 131 N HA -0.241 4.499 4.740 0.000 0.000 0.255 131 N C -0.131 175.355 175.510 -0.041 0.000 1.008 131 N CA 0.451 53.465 53.050 -0.061 0.000 0.742 131 N CB -0.325 38.226 38.487 0.108 0.000 0.906 131 N HN 0.341 nan 8.380 nan 0.000 0.541 132 K N 1.402 121.634 120.400 -0.280 0.000 2.507 132 K HA 0.357 4.677 4.320 0.000 0.000 0.251 132 K C -0.886 175.561 176.600 -0.254 0.000 0.943 132 K CA -0.772 55.383 56.287 -0.219 0.000 0.794 132 K CB 1.139 33.466 32.500 -0.287 0.000 1.188 132 K HN 0.186 nan 8.250 nan 0.000 0.428 133 M N 4.825 124.352 119.600 -0.122 0.000 2.157 133 M HA 0.431 4.911 4.480 0.000 0.000 0.354 133 M C -1.846 174.310 176.300 -0.240 0.000 1.170 133 M CA -0.088 55.192 55.300 -0.033 0.000 1.060 133 M CB 0.395 33.028 32.600 0.055 0.000 1.615 133 M HN 0.441 nan 8.290 nan 0.000 0.460 134 F N 5.428 125.369 119.950 -0.015 0.000 2.427 134 F HA 0.653 5.180 4.527 0.000 0.000 0.346 134 F C 0.090 175.890 175.800 0.001 0.000 1.120 134 F CA -0.545 57.441 58.000 -0.024 0.000 1.033 134 F CB 1.077 40.060 39.000 -0.029 0.000 1.126 134 F HN 0.866 nan 8.300 nan 0.000 0.462 135 C N 0.998 120.368 119.300 0.117 0.000 3.241 135 C HA 0.688 5.148 4.460 0.000 0.000 0.312 135 C C -0.916 174.130 174.990 0.092 0.000 1.350 135 C CA -1.112 57.971 59.018 0.108 0.000 1.415 135 C CB 1.342 29.148 27.740 0.111 0.000 1.770 135 C HN 0.826 nan 8.230 nan 0.000 0.466 136 Q N 0.796 120.656 119.800 0.100 0.000 2.259 136 Q HA 0.476 4.816 4.340 0.000 0.000 0.246 136 Q C -0.300 175.760 176.000 0.100 0.000 0.920 136 Q CA -0.516 55.340 55.803 0.087 0.000 0.895 136 Q CB 1.574 30.356 28.738 0.074 0.000 1.220 136 Q HN 0.754 nan 8.270 nan 0.000 0.439 137 L N 1.974 123.246 121.223 0.081 0.000 2.640 137 L HA -0.143 4.197 4.340 0.000 0.000 0.280 137 L C 0.530 177.442 176.870 0.069 0.000 1.229 137 L CA 1.124 56.005 54.840 0.069 0.000 0.919 137 L CB 0.026 42.097 42.059 0.021 0.000 1.168 137 L HN 1.035 nan 8.230 nan 0.000 0.496 138 A N 2.444 125.317 122.820 0.087 0.000 3.396 138 A HA -0.190 4.130 4.320 0.000 0.000 0.267 138 A C 0.584 178.214 177.584 0.078 0.000 1.139 138 A CA 1.199 53.277 52.037 0.069 0.000 1.115 138 A CB -1.593 17.428 19.000 0.034 0.000 1.133 138 A HN 0.609 nan 8.150 nan 0.000 0.920 139 K N 0.960 121.418 120.400 0.096 0.000 2.098 139 K HA 0.486 4.807 4.320 0.000 0.000 0.257 139 K C 0.317 176.968 176.600 0.085 0.000 0.999 139 K CA 0.002 56.334 56.287 0.075 0.000 0.924 139 K CB 0.320 32.862 32.500 0.071 0.000 1.028 139 K HN 0.351 nan 8.250 nan 0.000 0.466 140 T N 0.990 115.556 114.554 0.020 0.000 2.871 140 T HA -0.051 4.299 4.350 0.000 0.000 0.296 140 T C 0.230 174.942 174.700 0.021 0.000 0.998 140 T CA 0.076 62.146 62.100 -0.049 0.000 1.162 140 T CB -0.210 68.510 68.868 -0.246 0.000 0.947 140 T HN 0.520 nan 8.240 nan 0.000 0.536 141 C N 8.712 128.083 119.300 0.118 0.000 2.492 141 C HA 0.439 4.899 4.460 0.000 0.000 0.284 141 C C -2.505 172.643 174.990 0.263 0.000 1.082 141 C CA -2.528 56.636 59.018 0.243 0.000 1.555 141 C CB -0.450 27.565 27.740 0.457 0.000 1.798 141 C HN 0.602 nan 8.230 nan 0.000 0.413 142 P HA 0.225 nan 4.420 nan 0.000 0.271 142 P C -0.627 176.783 177.300 0.183 0.000 1.226 142 P CA 0.438 63.683 63.100 0.242 0.000 0.765 142 P CB 1.061 32.875 31.700 0.190 0.000 0.835 143 V N 5.080 125.087 119.914 0.155 0.000 2.487 143 V HA 0.268 4.388 4.120 0.000 0.000 0.298 143 V C 0.323 176.362 176.094 -0.091 0.000 1.028 143 V CA -0.561 61.726 62.300 -0.021 0.000 0.860 143 V CB 1.636 33.609 31.823 0.251 0.000 0.991 143 V HN 0.461 nan 8.190 nan 0.000 0.427 144 Q N 4.326 123.977 119.800 -0.247 0.000 2.241 144 Q HA 0.676 5.016 4.340 0.000 0.000 0.254 144 Q C -1.195 174.761 176.000 -0.072 0.000 0.917 144 Q CA -0.508 55.207 55.803 -0.146 0.000 0.919 144 Q CB 2.262 30.986 28.738 -0.023 0.000 1.237 144 Q HN 0.593 nan 8.270 nan 0.000 0.434 145 L N 1.945 123.134 121.223 -0.056 0.000 2.296 145 L HA 0.511 4.851 4.340 0.000 0.000 0.286 145 L C -1.088 175.784 176.870 0.003 0.000 1.023 145 L CA -0.678 54.249 54.840 0.144 0.000 0.812 145 L CB 0.722 42.992 42.059 0.352 0.000 1.223 145 L HN 0.528 nan 8.230 nan 0.000 0.421 146 W N 3.527 124.865 121.300 0.063 0.000 2.587 146 W HA 0.658 5.318 4.660 0.000 0.000 0.324 146 W C -0.455 176.147 176.519 0.140 0.000 1.040 146 W CA -0.673 56.708 57.345 0.060 0.000 1.222 146 W CB 2.025 31.466 29.460 -0.031 0.000 1.381 146 W HN 0.223 nan 8.180 nan 0.000 0.483 147 V N -0.739 119.371 119.914 0.326 0.000 3.040 147 V HA 0.545 4.665 4.120 0.000 0.000 0.312 147 V C -0.237 175.985 176.094 0.213 0.000 1.115 147 V CA -0.788 61.670 62.300 0.264 0.000 0.998 147 V CB 2.539 34.465 31.823 0.172 0.000 1.042 147 V HN 0.501 nan 8.190 nan 0.000 0.433 148 D N 1.201 121.708 120.400 0.179 0.000 2.346 148 D HA 0.205 4.845 4.640 0.000 0.000 0.206 148 D C 0.788 177.162 176.300 0.123 0.000 1.001 148 D CA 1.440 55.521 54.000 0.134 0.000 0.871 148 D CB 0.743 41.599 40.800 0.093 0.000 0.943 148 D HN 0.927 nan 8.370 nan 0.000 0.518 149 S N -1.276 114.519 115.700 0.158 0.000 2.570 149 S HA 0.402 4.872 4.470 0.000 0.000 0.270 149 S C -0.361 174.329 174.600 0.149 0.000 1.149 149 S CA -0.955 57.341 58.200 0.160 0.000 0.837 149 S CB 1.585 64.888 63.200 0.171 0.000 1.124 149 S HN -0.008 nan 8.310 nan 0.000 0.465 150 T N 0.644 115.243 114.554 0.075 0.000 2.814 150 T HA 0.534 4.884 4.350 0.000 0.000 0.297 150 T C -2.298 172.237 174.700 -0.275 0.000 0.956 150 T CA -1.078 60.993 62.100 -0.049 0.000 1.123 150 T CB -0.079 68.793 68.868 0.007 0.000 0.902 150 T HN 0.530 nan 8.240 nan 0.000 0.528 151 P HA 0.319 nan 4.420 nan 0.000 0.272 151 P C -2.557 174.446 177.300 -0.495 0.000 1.240 151 P CA -1.557 60.931 63.100 -1.021 0.000 0.791 151 P CB -0.739 30.346 31.700 -1.026 0.000 0.978 152 P HA 0.217 nan 4.420 nan 0.000 0.271 152 P C -2.356 174.871 177.300 -0.121 0.000 1.233 152 P CA -1.065 61.937 63.100 -0.163 0.000 0.789 152 P CB -1.385 30.255 31.700 -0.101 0.000 0.951 153 P HA 0.105 nan 4.420 nan 0.000 0.266 153 P C 0.845 178.120 177.300 -0.042 0.000 1.195 153 P CA 1.094 64.171 63.100 -0.039 0.000 0.768 153 P CB 0.052 31.737 31.700 -0.025 0.000 0.838 154 G N 1.209 109.991 108.800 -0.030 0.000 2.159 154 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 154 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 154 G C 0.348 175.224 174.900 -0.039 0.000 0.977 154 G CA 0.054 45.137 45.100 -0.029 0.000 0.652 154 G HN 0.606 nan 8.290 nan 0.000 0.531 155 T N 1.026 115.546 114.554 -0.057 0.000 2.934 155 T HA 0.440 4.790 4.350 0.000 0.000 0.306 155 T C 0.804 175.490 174.700 -0.024 0.000 1.042 155 T CA 0.492 62.537 62.100 -0.091 0.000 1.145 155 T CB 0.706 69.440 68.868 -0.223 0.000 0.982 155 T HN 0.538 nan 8.240 nan 0.000 0.544 156 R N 1.125 121.597 120.500 -0.046 0.000 2.854 156 R HA 0.711 5.051 4.340 0.000 0.000 0.271 156 R C -1.317 174.969 176.300 -0.023 0.000 0.996 156 R CA -0.902 55.187 56.100 -0.018 0.000 0.961 156 R CB 1.883 32.167 30.300 -0.026 0.000 1.182 156 R HN 0.355 nan 8.270 nan 0.000 0.479 157 V N 1.991 121.912 119.914 0.012 0.000 2.407 157 V HA 0.453 4.573 4.120 0.000 0.000 0.291 157 V C -0.335 175.799 176.094 0.068 0.000 1.018 157 V CA -0.754 61.569 62.300 0.039 0.000 0.842 157 V CB 1.445 33.331 31.823 0.104 0.000 0.996 157 V HN 0.598 nan 8.190 nan 0.000 0.426 158 R N 3.305 123.844 120.500 0.066 0.000 2.460 158 R HA 0.837 5.177 4.340 0.000 0.000 0.303 158 R C -0.593 175.765 176.300 0.096 0.000 0.968 158 R CA -0.360 55.782 56.100 0.070 0.000 0.889 158 R CB 1.780 32.103 30.300 0.038 0.000 1.123 158 R HN 0.808 nan 8.270 nan 0.000 0.455 159 A N 5.124 127.990 122.820 0.077 0.000 2.355 159 A HA 0.622 4.942 4.320 0.000 0.000 0.317 159 A C -1.006 176.558 177.584 -0.033 0.000 1.094 159 A CA -0.755 51.267 52.037 -0.025 0.000 0.764 159 A CB 1.470 20.333 19.000 -0.228 0.000 1.230 159 A HN 0.810 nan 8.150 nan 0.000 0.448 160 M N 2.248 121.811 119.600 -0.060 0.000 2.484 160 M HA 0.695 5.175 4.480 0.000 0.000 0.289 160 M C -1.104 175.140 176.300 -0.093 0.000 1.206 160 M CA -0.547 54.722 55.300 -0.050 0.000 0.892 160 M CB 2.120 34.703 32.600 -0.028 0.000 1.712 160 M HN 0.918 nan 8.290 nan 0.000 0.462 161 A N 4.270 127.034 122.820 -0.093 0.000 2.312 161 A HA 0.860 5.180 4.320 0.000 0.000 0.326 161 A C -0.910 176.575 177.584 -0.165 0.000 1.172 161 A CA -0.741 51.216 52.037 -0.133 0.000 0.821 161 A CB 0.569 19.503 19.000 -0.110 0.000 1.166 161 A HN 0.905 nan 8.150 nan 0.000 0.493 162 I N -1.968 118.493 120.570 -0.182 0.000 2.969 162 I HA 0.660 4.830 4.170 0.000 0.000 0.307 162 I C -1.287 174.707 176.117 -0.206 0.000 1.149 162 I CA -1.169 60.032 61.300 -0.165 0.000 1.008 162 I CB 1.533 39.500 38.000 -0.054 0.000 1.232 162 I HN 0.546 nan 8.210 nan 0.000 0.435 163 Y N 2.150 122.449 120.300 -0.002 0.000 2.411 163 Y HA 0.193 4.743 4.550 0.000 0.000 0.333 163 Y C 1.486 177.394 175.900 0.012 0.000 1.186 163 Y CA 0.082 58.191 58.100 0.015 0.000 1.381 163 Y CB 0.975 39.471 38.460 0.060 0.000 1.273 163 Y HN 0.639 nan 8.280 nan 0.000 0.546 164 K N 1.362 121.870 120.400 0.179 0.000 2.062 164 K HA -0.079 4.241 4.320 0.000 0.000 0.205 164 K C -0.120 176.537 176.600 0.094 0.000 1.051 164 K CA 0.754 57.096 56.287 0.092 0.000 0.941 164 K CB 0.106 32.638 32.500 0.054 0.000 0.719 164 K HN 0.730 nan 8.250 nan 0.000 0.440 165 Q N 0.962 120.838 119.800 0.127 0.000 2.289 165 Q HA -0.024 4.316 4.340 0.000 0.000 0.273 165 Q C 0.741 176.748 176.000 0.012 0.000 1.029 165 Q CA -0.191 55.647 55.803 0.057 0.000 0.896 165 Q CB 1.581 30.361 28.738 0.070 0.000 1.182 165 Q HN 0.159 nan 8.270 nan 0.000 0.385 166 S N 2.820 118.505 115.700 -0.025 0.000 2.387 166 S HA -0.218 4.252 4.470 0.000 0.000 0.230 166 S C 1.694 176.240 174.600 -0.091 0.000 1.035 166 S CA 1.904 60.083 58.200 -0.036 0.000 1.014 166 S CB 0.072 63.250 63.200 -0.036 0.000 0.836 166 S HN 0.767 nan 8.310 nan 0.000 0.466 167 Q N -0.475 119.200 119.800 -0.209 0.000 2.437 167 Q HA -0.100 4.240 4.340 0.000 0.000 0.210 167 Q C 0.455 176.188 176.000 -0.445 0.000 0.972 167 Q CA 1.533 57.128 55.803 -0.347 0.000 0.903 167 Q CB -0.655 27.804 28.738 -0.465 0.000 0.967 167 Q HN 0.848 nan 8.270 nan 0.000 0.486 168 H N -1.057 117.979 119.070 -0.057 0.000 2.923 168 H HA 0.344 4.900 4.556 0.000 0.000 0.268 168 H C 1.458 176.791 175.328 0.009 0.000 1.148 168 H CA -0.280 55.699 56.048 -0.115 0.000 1.146 168 H CB 0.510 30.076 29.762 -0.327 0.000 1.607 168 H HN 0.036 nan 8.280 nan 0.000 0.566 169 M N 0.599 120.274 119.600 0.125 0.000 2.279 169 M HA -0.121 4.359 4.480 0.000 0.000 0.264 169 M C 1.950 178.328 176.300 0.130 0.000 1.062 169 M CA 1.732 57.120 55.300 0.147 0.000 1.099 169 M CB -0.065 32.581 32.600 0.078 0.000 1.394 169 M HN 0.371 nan 8.290 nan 0.000 0.426 170 T N -2.302 112.309 114.554 0.094 0.000 3.118 170 T HA 0.040 4.390 4.350 0.000 0.000 0.260 170 T C 0.514 175.272 174.700 0.096 0.000 1.139 170 T CA 0.192 62.338 62.100 0.077 0.000 1.085 170 T CB -0.164 68.732 68.868 0.047 0.000 0.934 170 T HN 0.172 nan 8.240 nan 0.000 0.518 171 E N 1.881 122.169 120.200 0.147 0.000 2.289 171 E HA 0.341 4.691 4.350 0.000 0.000 0.278 171 E C -0.333 176.398 176.600 0.219 0.000 1.032 171 E CA -0.430 56.069 56.400 0.164 0.000 0.854 171 E CB 1.886 31.663 29.700 0.129 0.000 1.046 171 E HN 0.132 nan 8.360 nan 0.000 0.409 172 V N 3.218 123.196 119.914 0.107 0.000 2.555 172 V HA 0.005 4.125 4.120 0.000 0.000 0.286 172 V C 0.461 176.558 176.094 0.005 0.000 1.044 172 V CA -0.446 61.859 62.300 0.008 0.000 1.026 172 V CB 1.159 32.941 31.823 -0.068 0.000 0.981 172 V HN 0.371 nan 8.190 nan 0.000 0.480 173 V N 7.723 127.557 119.914 -0.134 0.000 2.427 173 V HA 0.427 4.547 4.120 0.000 0.000 0.268 173 V C 0.467 176.497 176.094 -0.106 0.000 1.046 173 V CA -0.110 62.065 62.300 -0.208 0.000 0.970 173 V CB 0.244 31.836 31.823 -0.385 0.000 1.001 173 V HN 1.061 nan 8.190 nan 0.000 0.476 174 R N 3.958 124.458 120.500 -0.001 0.000 2.831 174 R HA 0.678 5.018 4.340 0.000 0.000 0.266 174 R C -0.791 175.581 176.300 0.121 0.000 1.051 174 R CA -1.238 54.919 56.100 0.096 0.000 0.943 174 R CB 1.727 32.105 30.300 0.129 0.000 1.228 174 R HN 0.406 nan 8.270 nan 0.000 0.467 175 R N 0.437 121.028 120.500 0.152 0.000 2.594 175 R HA 0.151 4.491 4.340 0.000 0.000 0.272 175 R C 0.436 176.828 176.300 0.154 0.000 1.074 175 R CA -0.176 56.017 56.100 0.155 0.000 1.105 175 R CB 0.340 30.731 30.300 0.151 0.000 1.008 175 R HN 0.781 nan 8.270 nan 0.000 0.472 176 C N 1.946 121.355 119.300 0.181 0.000 2.727 176 C HA 0.148 4.608 4.460 0.000 0.000 0.401 176 C C -1.030 174.030 174.990 0.118 0.000 1.294 176 C CA -1.524 57.578 59.018 0.141 0.000 2.134 176 C CB 0.318 28.143 27.740 0.142 0.000 2.724 176 C HN 0.635 nan 8.230 nan 0.000 0.677 177 P HA -0.179 nan 4.420 nan 0.000 0.216 177 P C 1.472 178.802 177.300 0.049 0.000 1.153 177 P CA 2.341 65.477 63.100 0.059 0.000 0.858 177 P CB -0.300 31.428 31.700 0.048 0.000 0.789 178 H N -1.226 117.817 119.070 -0.044 0.000 2.293 178 H HA -0.147 4.409 4.556 0.000 0.000 0.300 178 H C 1.964 177.248 175.328 -0.074 0.000 1.082 178 H CA 1.999 57.986 56.048 -0.102 0.000 1.308 178 H CB -0.748 28.886 29.762 -0.214 0.000 1.375 178 H HN 0.246 nan 8.280 nan 0.000 0.495 179 H N -0.667 118.429 119.070 0.044 0.000 2.423 179 H HA -0.071 4.486 4.556 0.000 0.000 0.297 179 H C 2.313 177.616 175.328 -0.042 0.000 1.075 179 H CA 0.996 57.042 56.048 -0.003 0.000 1.342 179 H CB 0.192 30.011 29.762 0.095 0.000 1.395 179 H HN 0.546 nan 8.280 nan 0.000 0.530 180 E N 1.250 121.510 120.200 0.099 0.000 2.077 180 E HA -0.141 4.209 4.350 0.000 0.000 0.193 180 E C 1.520 178.117 176.600 -0.005 0.000 0.989 180 E CA 0.715 57.145 56.400 0.050 0.000 0.800 180 E CB 0.193 29.929 29.700 0.060 0.000 0.746 180 E HN 0.400 nan 8.360 nan 0.000 0.452 186 D N 0.635 120.994 120.400 -0.069 0.000 2.363 186 D HA 0.328 4.969 4.640 0.000 0.000 0.226 186 D C 1.360 177.633 176.300 -0.046 0.000 1.020 186 D CA 1.391 55.365 54.000 -0.044 0.000 0.892 186 D CB -0.195 40.589 40.800 -0.026 0.000 0.900 186 D HN 1.915 nan 8.370 nan 0.000 0.531 187 G N -0.157 108.601 108.800 -0.070 0.000 2.213 187 G HA2 -0.275 3.686 3.960 0.000 0.000 0.226 187 G HA3 -0.275 3.686 3.960 0.000 0.000 0.226 187 G C 0.869 175.724 174.900 -0.076 0.000 0.992 187 G CA 0.330 45.393 45.100 -0.061 0.000 0.632 187 G HN 0.411 nan 8.290 nan 0.000 0.511 188 L N 0.236 121.398 121.223 -0.102 0.000 2.515 188 L HA 0.653 4.993 4.340 0.000 0.000 0.202 188 L C 1.835 178.498 176.870 -0.345 0.000 1.056 188 L CA 0.615 55.400 54.840 -0.091 0.000 0.847 188 L CB -0.177 41.913 42.059 0.051 0.000 1.131 188 L HN 0.360 nan 8.230 nan 0.000 0.484 189 A N 1.349 123.801 122.820 -0.613 0.000 2.450 189 A HA 0.431 4.752 4.320 0.000 0.000 0.255 189 A C -2.298 174.875 177.584 -0.685 0.000 1.096 189 A CA -1.013 50.291 52.037 -1.222 0.000 0.778 189 A CB -0.590 17.810 19.000 -1.000 0.000 1.031 189 A HN -0.041 nan 8.150 nan 0.000 0.494 190 P HA 0.113 nan 4.420 nan 0.000 0.268 190 P C -1.833 175.318 177.300 -0.249 0.000 1.205 190 P CA -1.138 61.732 63.100 -0.382 0.000 0.771 190 P CB 0.254 31.736 31.700 -0.363 0.000 0.858 191 P HA -0.176 nan 4.420 nan 0.000 0.221 191 P C 0.633 177.930 177.300 -0.005 0.000 1.145 191 P CA 1.526 64.587 63.100 -0.064 0.000 0.795 191 P CB 0.113 31.789 31.700 -0.039 0.000 0.775 192 Q N -1.663 118.146 119.800 0.015 0.000 2.389 192 Q HA 0.015 4.356 4.340 0.000 0.000 0.204 192 Q C 0.959 176.996 176.000 0.061 0.000 0.944 192 Q CA 0.423 56.267 55.803 0.068 0.000 0.908 192 Q CB -0.773 28.030 28.738 0.108 0.000 1.002 192 Q HN 0.523 nan 8.270 nan 0.000 0.493 193 H N 0.620 119.572 119.070 -0.196 0.000 2.767 193 H HA 0.009 4.565 4.556 0.000 0.000 0.316 193 H C 0.714 176.057 175.328 0.024 0.000 1.059 193 H CA -0.363 55.617 56.048 -0.114 0.000 1.461 193 H CB 1.338 31.017 29.762 -0.138 0.000 1.475 193 H HN 0.117 nan 8.280 nan 0.000 0.531 194 L N 5.337 126.654 121.223 0.157 0.000 2.044 194 L HA 0.045 4.385 4.340 0.000 0.000 0.205 194 L C 0.533 177.449 176.870 0.077 0.000 1.075 194 L CA 1.600 56.511 54.840 0.118 0.000 0.747 194 L CB 0.134 42.260 42.059 0.112 0.000 0.903 194 L HN 0.470 nan 8.230 nan 0.000 0.435 195 I N 1.009 121.620 120.570 0.067 0.000 2.331 195 I HA 0.294 4.464 4.170 0.000 0.000 0.292 195 I C 0.019 176.242 176.117 0.177 0.000 0.998 195 I CA -0.377 60.893 61.300 -0.051 0.000 1.267 195 I CB 0.964 38.867 38.000 -0.161 0.000 1.386 195 I HN 0.108 nan 8.210 nan 0.000 0.476 196 R N 4.397 124.984 120.500 0.145 0.000 2.832 196 R HA 0.773 5.113 4.340 0.000 0.000 0.271 196 R C -1.222 175.216 176.300 0.231 0.000 0.996 196 R CA -1.017 55.255 56.100 0.287 0.000 0.977 196 R CB 2.624 33.029 30.300 0.176 0.000 1.168 196 R HN 0.309 nan 8.270 nan 0.000 0.482 197 V N 1.982 122.008 119.914 0.186 0.000 2.417 197 V HA 0.192 4.312 4.120 0.000 0.000 0.291 197 V C -0.069 176.046 176.094 0.035 0.000 1.024 197 V CA -0.661 61.649 62.300 0.016 0.000 0.861 197 V CB 1.437 33.191 31.823 -0.115 0.000 0.985 197 V HN 0.811 nan 8.190 nan 0.000 0.436 198 E N 3.110 123.322 120.200 0.020 0.000 2.227 198 E HA 0.668 5.018 4.350 0.000 0.000 0.268 198 E C 0.726 177.329 176.600 0.006 0.000 0.990 198 E CA -0.249 56.173 56.400 0.038 0.000 0.856 198 E CB 1.620 31.361 29.700 0.068 0.000 1.159 198 E HN 0.968 nan 8.360 nan 0.000 0.401 199 G N 1.731 110.532 108.800 0.003 0.000 2.198 199 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 199 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 199 G C -0.429 174.422 174.900 -0.081 0.000 1.025 199 G CA 0.378 45.459 45.100 -0.031 0.000 0.769 199 G HN 0.657 nan 8.290 nan 0.000 0.507 200 N N -0.512 118.145 118.700 -0.073 0.000 2.295 200 N HA 0.435 5.175 4.740 0.000 0.000 0.293 200 N C 1.073 176.544 175.510 -0.064 0.000 1.040 200 N CA -0.750 52.244 53.050 -0.093 0.000 0.840 200 N CB 1.423 39.834 38.487 -0.127 0.000 1.468 200 N HN 0.000 nan 8.380 nan 0.000 0.478 201 L N 2.002 123.187 121.223 -0.064 0.000 2.591 201 L HA 0.236 4.576 4.340 0.000 0.000 0.228 201 L C 0.967 177.809 176.870 -0.047 0.000 1.133 201 L CA 0.366 55.178 54.840 -0.046 0.000 0.880 201 L CB 0.109 42.141 42.059 -0.045 0.000 1.033 201 L HN 0.235 nan 8.230 nan 0.000 0.450 202 R N 0.144 120.606 120.500 -0.064 0.000 2.727 202 R HA 0.281 4.621 4.340 0.000 0.000 0.410 202 R C -0.630 175.619 176.300 -0.086 0.000 1.101 202 R CA -0.167 55.894 56.100 -0.065 0.000 1.045 202 R CB 0.579 30.839 30.300 -0.067 0.000 1.380 202 R HN -0.087 nan 8.270 nan 0.000 0.587 203 V N 1.540 121.396 119.914 -0.097 0.000 2.555 203 V HA 0.139 4.259 4.120 0.000 0.000 0.286 203 V C 0.619 176.592 176.094 -0.202 0.000 1.044 203 V CA -0.014 62.175 62.300 -0.184 0.000 1.026 203 V CB 1.317 33.015 31.823 -0.209 0.000 0.981 203 V HN 0.192 nan 8.190 nan 0.000 0.480 204 E N 3.487 123.529 120.200 -0.264 0.000 2.158 204 E HA 0.443 4.793 4.350 0.000 0.000 0.271 204 E C -1.649 174.739 176.600 -0.354 0.000 0.911 204 E CA -0.583 55.699 56.400 -0.197 0.000 0.767 204 E CB 1.751 31.395 29.700 -0.094 0.000 1.120 204 E HN 0.616 nan 8.360 nan 0.000 0.405 205 Y N 2.592 122.864 120.300 -0.047 0.000 2.335 205 Y HA 0.356 4.907 4.550 0.000 0.000 0.339 205 Y C -0.141 175.772 175.900 0.022 0.000 0.987 205 Y CA -0.513 57.541 58.100 -0.077 0.000 1.140 205 Y CB 0.750 38.988 38.460 -0.370 0.000 1.173 205 Y HN 0.265 nan 8.280 nan 0.000 0.486 206 L N 4.151 125.550 121.223 0.293 0.000 2.362 206 L HA 0.563 4.903 4.340 0.000 0.000 0.271 206 L C -1.014 176.032 176.870 0.292 0.000 1.002 206 L CA -0.911 54.059 54.840 0.216 0.000 0.818 206 L CB 2.006 44.133 42.059 0.114 0.000 1.298 206 L HN 0.513 nan 8.230 nan 0.000 0.420 207 D N 1.361 121.885 120.400 0.207 0.000 2.492 207 D HA 0.135 4.775 4.640 0.000 0.000 0.248 207 D C -1.063 175.274 176.300 0.061 0.000 1.101 207 D CA -0.372 53.751 54.000 0.205 0.000 0.840 207 D CB 2.685 43.628 40.800 0.238 0.000 1.209 207 D HN 0.462 nan 8.370 nan 0.000 0.524 208 D N 1.813 122.219 120.400 0.010 0.000 2.371 208 D HA 0.011 4.651 4.640 0.000 0.000 0.256 208 D C 1.172 177.327 176.300 -0.240 0.000 1.193 208 D CA -0.100 53.853 54.000 -0.079 0.000 0.881 208 D CB 1.074 41.836 40.800 -0.064 0.000 1.143 208 D HN 0.237 nan 8.370 nan 0.000 0.473 209 R N 3.129 123.494 120.500 -0.224 0.000 2.127 209 R HA -0.173 4.167 4.340 0.000 0.000 0.238 209 R C 1.361 177.364 176.300 -0.496 0.000 1.134 209 R CA 1.390 57.291 56.100 -0.331 0.000 0.975 209 R CB 0.039 30.236 30.300 -0.172 0.000 0.865 209 R HN 0.503 nan 8.270 nan 0.000 0.447 210 N N -1.040 117.469 118.700 -0.318 0.000 2.197 210 N HA -0.094 4.646 4.740 0.000 0.000 0.184 210 N C 1.644 177.038 175.510 -0.194 0.000 1.030 210 N CA 1.748 54.665 53.050 -0.223 0.000 0.851 210 N CB 0.130 38.561 38.487 -0.094 0.000 1.003 210 N HN 0.211 nan 8.380 nan 0.000 0.430 211 T N -3.496 110.974 114.554 -0.141 0.000 3.022 211 T HA 0.177 4.527 4.350 0.000 0.000 0.250 211 T C 0.393 175.211 174.700 0.197 0.000 1.060 211 T CA -0.106 62.024 62.100 0.050 0.000 1.013 211 T CB -0.239 68.643 68.868 0.022 0.000 0.982 211 T HN 0.205 nan 8.240 nan 0.000 0.508 212 F N 0.296 120.238 119.950 -0.013 0.000 2.748 212 F HA -0.189 4.338 4.527 0.000 0.000 0.370 212 F C 0.723 176.461 175.800 -0.102 0.000 0.620 212 F CA 0.132 58.119 58.000 -0.022 0.000 1.233 212 F CB -1.842 37.144 39.000 -0.024 0.000 1.708 212 F HN 0.200 nan 8.300 nan 0.000 0.298 213 R N 0.388 120.889 120.500 0.002 0.000 2.543 213 R HA 0.376 4.716 4.340 0.000 0.000 0.277 213 R C 0.106 176.370 176.300 -0.060 0.000 1.074 213 R CA -0.154 55.878 56.100 -0.112 0.000 1.076 213 R CB 0.376 30.641 30.300 -0.059 0.000 0.993 213 R HN 0.348 nan 8.270 nan 0.000 0.459 214 H N -0.249 118.754 119.070 -0.112 0.000 2.482 214 H HA 0.335 4.891 4.556 0.000 0.000 0.344 214 H C 0.025 175.294 175.328 -0.098 0.000 1.151 214 H CA -0.557 55.348 56.048 -0.238 0.000 1.300 214 H CB 1.553 30.890 29.762 -0.708 0.000 1.494 214 H HN 0.666 nan 8.280 nan 0.000 0.542 215 S N 1.044 116.847 115.700 0.172 0.000 2.625 215 S HA 0.502 4.972 4.470 0.000 0.000 0.271 215 S C -1.459 173.258 174.600 0.194 0.000 1.161 215 S CA -0.940 57.346 58.200 0.142 0.000 0.820 215 S CB 1.830 65.075 63.200 0.075 0.000 1.137 215 S HN 0.451 nan 8.310 nan 0.000 0.470 216 V N 1.271 121.242 119.914 0.095 0.000 2.577 216 V HA 0.797 4.917 4.120 0.000 0.000 0.303 216 V C -1.479 174.594 176.094 -0.035 0.000 1.042 216 V CA -0.404 61.864 62.300 -0.052 0.000 0.872 216 V CB 1.421 33.205 31.823 -0.064 0.000 0.998 216 V HN 0.980 nan 8.190 nan 0.000 0.423 217 V N 6.859 126.704 119.914 -0.115 0.000 2.604 217 V HA 0.755 4.875 4.120 0.000 0.000 0.305 217 V C -0.284 175.754 176.094 -0.093 0.000 1.043 217 V CA -0.308 61.958 62.300 -0.056 0.000 0.888 217 V CB 2.036 33.835 31.823 -0.041 0.000 0.995 217 V HN 0.993 nan 8.190 nan 0.000 0.429 218 V N 2.484 122.366 119.914 -0.053 0.000 3.040 218 V HA 0.780 4.900 4.120 0.000 0.000 0.312 218 V C -2.932 173.134 176.094 -0.048 0.000 1.115 218 V CA -3.002 59.253 62.300 -0.075 0.000 0.998 218 V CB 2.057 33.818 31.823 -0.104 0.000 1.042 218 V HN 0.664 nan 8.190 nan 0.000 0.433 219 P HA 0.155 nan 4.420 nan 0.000 0.268 219 P C -1.077 176.202 177.300 -0.034 0.000 1.205 219 P CA 0.192 63.269 63.100 -0.038 0.000 0.771 219 P CB 0.002 31.667 31.700 -0.058 0.000 0.858 220 Y N 2.745 122.984 120.300 -0.103 0.000 2.544 220 Y HA 0.062 4.612 4.550 0.000 0.000 0.330 220 Y C 0.321 176.157 175.900 -0.108 0.000 1.136 220 Y CA 0.638 58.671 58.100 -0.113 0.000 1.417 220 Y CB 0.270 38.645 38.460 -0.141 0.000 1.229 220 Y HN 0.376 nan 8.280 nan 0.000 0.532 221 E N 8.552 128.216 120.200 -0.892 0.000 2.222 221 E HA 0.332 4.682 4.350 0.000 0.000 0.267 221 E C -2.516 173.507 176.600 -0.962 0.000 0.884 221 E CA -2.411 53.581 56.400 -0.680 0.000 0.764 221 E CB 1.658 31.122 29.700 -0.394 0.000 1.169 221 E HN 0.456 nan 8.360 nan 0.000 0.413 222 P HA 0.173 nan 4.420 nan 0.000 0.274 222 P C -2.591 174.541 177.300 -0.280 0.000 1.256 222 P CA -1.479 61.437 63.100 -0.308 0.000 0.795 222 P CB -0.349 31.300 31.700 -0.084 0.000 1.038 223 P HA 0.092 nan 4.420 nan 0.000 0.267 223 P C 0.073 177.273 177.300 -0.167 0.000 1.200 223 P CA 0.413 63.385 63.100 -0.214 0.000 0.772 223 P CB 0.220 31.798 31.700 -0.203 0.000 0.855 224 E N 0.397 120.499 120.200 -0.162 0.000 2.408 224 E HA 0.091 4.441 4.350 0.000 0.000 0.259 224 E C -0.174 176.368 176.600 -0.096 0.000 1.110 224 E CA -0.636 55.690 56.400 -0.124 0.000 0.929 224 E CB 0.421 30.049 29.700 -0.119 0.000 0.971 224 E HN 0.151 nan 8.360 nan 0.000 0.438 225 V N 2.187 122.057 119.914 -0.074 0.000 2.681 225 V HA -0.002 4.118 4.120 0.000 0.000 0.306 225 V C 1.324 177.386 176.094 -0.053 0.000 1.077 225 V CA 1.922 64.189 62.300 -0.055 0.000 1.224 225 V CB 0.201 31.998 31.823 -0.044 0.000 0.879 225 V HN 1.064 nan 8.190 nan 0.000 0.494 226 G N 3.430 112.203 108.800 -0.044 0.000 2.143 226 G HA2 -0.213 3.748 3.960 0.000 0.000 0.249 226 G HA3 -0.213 3.748 3.960 0.000 0.000 0.249 226 G C 0.162 175.035 174.900 -0.045 0.000 0.981 226 G CA 0.319 45.398 45.100 -0.035 0.000 0.665 226 G HN 1.179 nan 8.290 nan 0.000 0.528 227 S N -1.295 114.363 115.700 -0.071 0.000 2.599 227 S HA 0.656 5.127 4.470 0.000 0.000 0.287 227 S C 0.115 174.634 174.600 -0.135 0.000 1.105 227 S CA 0.021 58.159 58.200 -0.103 0.000 0.899 227 S CB 1.616 64.731 63.200 -0.140 0.000 1.100 227 S HN 0.009 nan 8.310 nan 0.000 0.482 228 D N 0.802 121.085 120.400 -0.196 0.000 2.379 228 D HA 0.233 4.873 4.640 0.000 0.000 0.208 228 D C 0.450 176.350 176.300 -0.667 0.000 1.065 228 D CA 0.431 54.268 54.000 -0.271 0.000 0.848 228 D CB 0.147 40.904 40.800 -0.072 0.000 0.949 228 D HN 0.621 nan 8.370 nan 0.000 0.509 229 C N -1.669 117.191 119.300 -0.734 0.000 3.241 229 C HA 0.751 5.211 4.460 0.000 0.000 0.312 229 C C -0.117 174.562 174.990 -0.518 0.000 1.350 229 C CA -0.775 57.672 59.018 -0.951 0.000 1.415 229 C CB 1.415 28.112 27.740 -1.738 0.000 1.770 229 C HN -0.039 nan 8.230 nan 0.000 0.466 230 T N 2.233 116.535 114.554 -0.420 0.000 2.799 230 T HA 0.603 4.953 4.350 0.000 0.000 0.286 230 T C -0.038 174.507 174.700 -0.260 0.000 0.973 230 T CA 0.170 62.082 62.100 -0.314 0.000 1.035 230 T CB 1.125 69.803 68.868 -0.316 0.000 0.932 230 T HN 0.862 nan 8.240 nan 0.000 0.469 231 T N 3.948 118.357 114.554 -0.242 0.000 2.797 231 T HA 0.585 4.935 4.350 0.000 0.000 0.279 231 T C -0.042 174.509 174.700 -0.249 0.000 0.991 231 T CA -0.481 61.502 62.100 -0.196 0.000 0.979 231 T CB 0.542 69.315 68.868 -0.158 0.000 0.943 231 T HN 0.402 nan 8.240 nan 0.000 0.444 232 I N 2.448 122.902 120.570 -0.194 0.000 2.441 232 I HA 0.316 4.487 4.170 0.000 0.000 0.295 232 I C 0.086 176.060 176.117 -0.238 0.000 0.994 232 I CA -0.857 60.249 61.300 -0.324 0.000 1.144 232 I CB 1.488 39.229 38.000 -0.432 0.000 1.314 232 I HN 0.631 nan 8.210 nan 0.000 0.445 233 H N 5.733 124.613 119.070 -0.317 0.000 2.741 233 H HA 0.300 4.856 4.556 0.000 0.000 0.282 233 H C -1.149 174.030 175.328 -0.248 0.000 1.122 233 H CA -0.622 55.317 56.048 -0.183 0.000 1.293 233 H CB 0.528 30.236 29.762 -0.089 0.000 1.415 233 H HN 0.392 nan 8.280 nan 0.000 0.472 234 Y N 1.828 122.230 120.300 0.170 0.000 2.335 234 Y HA 0.166 4.716 4.550 0.000 0.000 0.323 234 Y C 0.524 176.446 175.900 0.038 0.000 1.224 234 Y CA -0.632 57.503 58.100 0.057 0.000 1.241 234 Y CB 0.836 39.312 38.460 0.027 0.000 1.235 234 Y HN 0.614 nan 8.280 nan 0.000 0.492 235 N N 1.032 119.803 118.700 0.118 0.000 2.258 235 N HA 0.268 5.008 4.740 0.000 0.000 0.299 235 N C -1.843 173.625 175.510 -0.069 0.000 1.047 235 N CA -0.884 52.222 53.050 0.093 0.000 0.814 235 N CB 1.455 39.993 38.487 0.086 0.000 1.413 235 N HN 0.455 nan 8.380 nan 0.000 0.478 236 Y N 1.028 121.402 120.300 0.122 0.000 2.341 236 Y HA 0.346 4.896 4.550 0.000 0.000 0.337 236 Y C 1.139 177.056 175.900 0.028 0.000 1.014 236 Y CA -0.672 57.476 58.100 0.081 0.000 1.111 236 Y CB 1.433 39.935 38.460 0.069 0.000 1.194 236 Y HN 0.351 nan 8.280 nan 0.000 0.462 237 M N 1.821 121.488 119.600 0.112 0.000 2.356 237 M HA 0.207 4.687 4.480 0.000 0.000 0.262 237 M C -0.571 175.641 176.300 -0.147 0.000 1.097 237 M CA 0.145 55.437 55.300 -0.015 0.000 0.991 237 M CB -0.089 32.505 32.600 -0.010 0.000 1.450 237 M HN 0.567 nan 8.290 nan 0.000 0.495 238 C N 1.237 120.512 119.300 -0.042 0.000 2.783 238 C HA 0.543 5.003 4.460 0.000 0.000 0.312 238 C C -0.374 174.649 174.990 0.055 0.000 1.182 238 C CA -0.943 58.057 59.018 -0.030 0.000 1.432 238 C CB 1.503 29.309 27.740 0.111 0.000 1.933 238 C HN 0.379 nan 8.230 nan 0.000 0.473 239 N N 2.052 120.813 118.700 0.101 0.000 2.503 239 N HA 0.146 4.886 4.740 0.000 0.000 0.267 239 N C 1.009 176.570 175.510 0.086 0.000 1.214 239 N CA 0.081 53.189 53.050 0.097 0.000 0.959 239 N CB 1.421 39.980 38.487 0.121 0.000 1.142 239 N HN 0.726 nan 8.380 nan 0.000 0.455 240 S N 0.272 116.002 115.700 0.051 0.000 2.419 240 S HA -0.144 4.326 4.470 0.000 0.000 0.233 240 S C 1.913 176.548 174.600 0.058 0.000 1.016 240 S CA 1.300 59.524 58.200 0.041 0.000 0.974 240 S CB -0.138 63.068 63.200 0.009 0.000 0.786 240 S HN 0.755 nan 8.310 nan 0.000 0.492 241 S N 0.386 116.123 115.700 0.061 0.000 2.453 241 S HA -0.066 4.404 4.470 0.000 0.000 0.231 241 S C 1.885 176.520 174.600 0.058 0.000 1.005 241 S CA 0.831 59.062 58.200 0.053 0.000 0.949 241 S CB -0.847 62.381 63.200 0.047 0.000 0.774 241 S HN 0.639 nan 8.310 nan 0.000 0.510 242 C N 0.842 120.195 119.300 0.089 0.000 2.464 242 C HA 0.309 4.769 4.460 0.000 0.000 0.278 242 C C 2.571 177.616 174.990 0.091 0.000 1.375 242 C CA 0.357 59.434 59.018 0.097 0.000 1.761 242 C CB -1.323 26.520 27.740 0.172 0.000 1.944 242 C HN 0.673 nan 8.230 nan 0.000 0.509 243 M N 0.764 120.424 119.600 0.100 0.000 2.501 243 M HA 0.149 4.629 4.480 0.000 0.000 0.261 243 M C 1.346 177.736 176.300 0.150 0.000 1.129 243 M CA 1.080 56.459 55.300 0.132 0.000 1.126 243 M CB 0.218 32.889 32.600 0.118 0.000 1.359 243 M HN 0.413 nan 8.290 nan 0.000 0.471 244 G N -0.387 108.459 108.800 0.077 0.000 4.543 244 G HA2 0.449 4.409 3.960 0.000 0.000 0.286 244 G HA3 0.449 4.409 3.960 0.000 0.000 0.286 244 G C 0.628 175.501 174.900 -0.046 0.000 1.112 244 G CA 0.061 45.171 45.100 0.017 0.000 0.870 244 G HN 0.621 nan 8.290 nan 0.000 0.540 245 G N 0.400 109.174 108.800 -0.042 0.000 2.698 245 G HA2 -0.118 3.842 3.960 0.000 0.000 0.337 245 G HA3 -0.118 3.842 3.960 0.000 0.000 0.337 245 G C 1.643 176.522 174.900 -0.034 0.000 1.286 245 G CA 2.840 47.910 45.100 -0.051 0.000 1.000 245 G HN 1.359 nan 8.290 nan 0.000 0.547 246 M N -1.258 118.318 119.600 -0.040 0.000 2.095 246 M HA 0.253 4.733 4.480 0.000 0.000 0.257 246 M C 1.990 178.284 176.300 -0.011 0.000 1.089 246 M CA 2.641 57.928 55.300 -0.021 0.000 1.138 246 M CB -1.548 31.041 32.600 -0.018 0.000 1.303 246 M HN 0.594 nan 8.290 nan 0.000 0.422 247 N N 1.201 119.895 118.700 -0.009 0.000 2.416 247 N HA 0.384 5.124 4.740 0.000 0.000 0.215 247 N C 0.513 176.029 175.510 0.011 0.000 1.208 247 N CA 0.880 53.934 53.050 0.006 0.000 0.834 247 N CB -1.039 37.460 38.487 0.020 0.000 1.072 247 N HN 0.828 nan 8.380 nan 0.000 0.472 248 R N -0.259 120.243 120.500 0.004 0.000 2.865 248 R HA -0.193 4.147 4.340 0.000 0.000 0.269 248 R C 0.058 176.376 176.300 0.029 0.000 0.915 248 R CA 0.733 56.844 56.100 0.017 0.000 0.715 248 R CB -3.143 27.172 30.300 0.025 0.000 1.735 248 R HN 0.261 nan 8.270 nan 0.000 0.506 249 S N 4.397 120.113 115.700 0.026 0.000 2.455 249 S HA 0.460 4.930 4.470 0.000 0.000 0.278 249 S C -1.710 172.977 174.600 0.145 0.000 1.216 249 S CA -0.439 57.800 58.200 0.066 0.000 1.055 249 S CB 1.259 64.425 63.200 -0.056 0.000 0.939 249 S HN 0.740 nan 8.310 nan 0.000 0.494 250 P HA 0.383 nan 4.420 nan 0.000 0.277 250 P C -0.411 176.942 177.300 0.089 0.000 1.240 250 P CA -0.585 62.553 63.100 0.063 0.000 0.798 250 P CB 0.390 32.102 31.700 0.020 0.000 0.979 251 I N -1.376 119.176 120.570 -0.030 0.000 2.797 251 I HA 0.609 4.779 4.170 0.000 0.000 0.307 251 I C -1.011 175.021 176.117 -0.142 0.000 1.033 251 I CA -1.319 59.913 61.300 -0.114 0.000 1.071 251 I CB 1.652 39.516 38.000 -0.226 0.000 1.255 251 I HN 0.038 nan 8.210 nan 0.000 0.445 252 L N 2.494 123.621 121.223 -0.159 0.000 2.334 252 L HA 0.560 4.900 4.340 0.000 0.000 0.273 252 L C -0.291 176.406 176.870 -0.288 0.000 1.013 252 L CA -0.655 54.060 54.840 -0.208 0.000 0.816 252 L CB 2.068 44.047 42.059 -0.133 0.000 1.278 252 L HN 0.650 nan 8.230 nan 0.000 0.431 253 T N 3.549 117.789 114.554 -0.524 0.000 2.767 253 T HA 0.511 4.861 4.350 0.000 0.000 0.288 253 T C -0.119 174.306 174.700 -0.457 0.000 0.963 253 T CA -0.328 61.437 62.100 -0.557 0.000 1.019 253 T CB 0.959 69.308 68.868 -0.865 0.000 0.923 253 T HN 0.163 nan 8.240 nan 0.000 0.468 254 I N 4.584 125.028 120.570 -0.210 0.000 2.354 254 I HA 0.393 4.563 4.170 0.000 0.000 0.292 254 I C -0.273 175.854 176.117 0.016 0.000 0.989 254 I CA -0.968 60.296 61.300 -0.061 0.000 1.188 254 I CB 1.237 39.225 38.000 -0.018 0.000 1.342 254 I HN 0.457 nan 8.210 nan 0.000 0.457 255 I N 4.875 125.531 120.570 0.144 0.000 2.362 255 I HA 0.288 4.458 4.170 0.000 0.000 0.289 255 I C 0.465 176.769 176.117 0.312 0.000 0.994 255 I CA -0.230 61.221 61.300 0.251 0.000 1.158 255 I CB 1.547 39.795 38.000 0.413 0.000 1.315 255 I HN 0.517 nan 8.210 nan 0.000 0.451 256 T N 6.938 121.602 114.554 0.184 0.000 2.841 256 T HA 0.570 4.920 4.350 0.000 0.000 0.283 256 T C -0.958 173.696 174.700 -0.075 0.000 1.000 256 T CA -0.503 61.659 62.100 0.104 0.000 0.977 256 T CB 1.312 70.230 68.868 0.083 0.000 0.979 256 T HN 0.324 nan 8.240 nan 0.000 0.446 257 L N 4.606 125.645 121.223 -0.306 0.000 2.276 257 L HA 0.588 4.928 4.340 0.000 0.000 0.286 257 L C -0.229 176.521 176.870 -0.200 0.000 1.061 257 L CA 0.258 54.840 54.840 -0.430 0.000 0.807 257 L CB 0.769 42.317 42.059 -0.852 0.000 1.177 257 L HN 0.759 nan 8.230 nan 0.000 0.429 258 E N 1.992 122.107 120.200 -0.141 0.000 2.312 258 E HA 0.332 4.683 4.350 0.000 0.000 0.267 258 E C -1.225 175.324 176.600 -0.085 0.000 0.894 258 E CA -0.919 55.437 56.400 -0.073 0.000 0.773 258 E CB 1.659 31.336 29.700 -0.037 0.000 1.241 258 E HN 0.673 nan 8.360 nan 0.000 0.432 259 D N 0.097 120.465 120.400 -0.053 0.000 2.393 259 D HA -0.050 4.590 4.640 0.000 0.000 0.246 259 D C 0.958 177.235 176.300 -0.039 0.000 1.275 259 D CA -0.198 53.769 54.000 -0.054 0.000 0.979 259 D CB 0.451 41.234 40.800 -0.028 0.000 1.101 259 D HN 0.342 nan 8.370 nan 0.000 0.505 260 S N -1.050 114.630 115.700 -0.035 0.000 2.447 260 S HA -0.129 4.341 4.470 0.000 0.000 0.233 260 S C 1.625 176.214 174.600 -0.018 0.000 1.006 260 S CA 0.778 58.963 58.200 -0.026 0.000 0.957 260 S CB -0.531 62.654 63.200 -0.024 0.000 0.773 260 S HN 0.392 nan 8.310 nan 0.000 0.507 261 S N 0.495 116.187 115.700 -0.014 0.000 2.558 261 S HA 0.446 4.916 4.470 0.000 0.000 0.217 261 S C 1.456 176.051 174.600 -0.008 0.000 0.975 261 S CA 0.382 58.576 58.200 -0.009 0.000 0.912 261 S CB 0.072 63.269 63.200 -0.005 0.000 0.776 261 S HN 1.039 nan 8.310 nan 0.000 0.526 262 G N 2.024 110.818 108.800 -0.011 0.000 2.159 262 G HA2 -0.203 3.757 3.960 0.000 0.000 0.227 262 G HA3 -0.203 3.757 3.960 0.000 0.000 0.227 262 G C -0.223 174.676 174.900 -0.003 0.000 0.986 262 G CA -0.565 44.530 45.100 -0.008 0.000 0.651 262 G HN 0.422 nan 8.290 nan 0.000 0.523 263 N N 0.285 118.986 118.700 0.002 0.000 2.518 263 N HA 0.337 5.077 4.740 0.000 0.000 0.266 263 N C 0.362 175.889 175.510 0.028 0.000 1.196 263 N CA -0.285 52.774 53.050 0.015 0.000 0.947 263 N CB 1.522 40.023 38.487 0.022 0.000 1.098 263 N HN 0.368 nan 8.380 nan 0.000 0.450 264 L N 2.858 124.107 121.223 0.044 0.000 2.462 264 L HA 0.059 4.399 4.340 0.000 0.000 0.272 264 L C 0.689 177.659 176.870 0.166 0.000 1.166 264 L CA 0.553 55.445 54.840 0.086 0.000 0.880 264 L CB 0.153 42.253 42.059 0.068 0.000 1.142 264 L HN 0.548 nan 8.230 nan 0.000 0.473 265 L N 4.644 125.947 121.223 0.133 0.000 2.537 265 L HA 0.518 4.858 4.340 0.000 0.000 0.224 265 L C 0.926 177.876 176.870 0.133 0.000 1.065 265 L CA 0.297 55.228 54.840 0.152 0.000 0.860 265 L CB 0.012 42.089 42.059 0.030 0.000 1.086 265 L HN 0.799 nan 8.230 nan 0.000 0.482 266 G N 0.099 108.973 108.800 0.123 0.000 2.632 266 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 266 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 266 G C -1.913 173.204 174.900 0.361 0.000 1.465 266 G CA -0.504 44.723 45.100 0.212 0.000 0.824 266 G HN -0.091 nan 8.290 nan 0.000 0.509 267 R N 0.689 121.513 120.500 0.539 0.000 2.548 267 R HA 0.503 4.843 4.340 0.000 0.000 0.280 267 R C -1.588 174.941 176.300 0.382 0.000 1.061 267 R CA -0.738 55.636 56.100 0.456 0.000 0.915 267 R CB 1.584 32.073 30.300 0.315 0.000 1.210 267 R HN 0.597 nan 8.270 nan 0.000 0.442 268 N N 0.606 119.510 118.700 0.340 0.000 2.525 268 N HA 0.433 5.173 4.740 0.000 0.000 0.270 268 N C -1.585 174.055 175.510 0.218 0.000 1.321 268 N CA -0.539 52.628 53.050 0.195 0.000 0.797 268 N CB 2.392 40.896 38.487 0.029 0.000 1.529 268 N HN 0.716 nan 8.380 nan 0.000 0.491 269 S N -0.472 115.358 115.700 0.216 0.000 2.607 269 S HA 0.859 5.330 4.470 0.000 0.000 0.273 269 S C -1.371 173.409 174.600 0.299 0.000 1.148 269 S CA -0.840 57.453 58.200 0.156 0.000 0.833 269 S CB 1.599 64.829 63.200 0.050 0.000 1.130 269 S HN 0.482 nan 8.310 nan 0.000 0.470 270 F N -1.271 118.751 119.950 0.120 0.000 2.641 270 F HA 0.741 5.268 4.527 0.000 0.000 0.308 270 F C -0.628 175.176 175.800 0.007 0.000 1.105 270 F CA -1.020 57.034 58.000 0.090 0.000 0.964 270 F CB 1.050 40.127 39.000 0.127 0.000 1.294 270 F HN 0.816 nan 8.300 nan 0.000 0.442 271 E N 1.521 121.775 120.200 0.090 0.000 2.390 271 E HA 0.581 4.931 4.350 0.000 0.000 0.261 271 E C -1.514 175.040 176.600 -0.076 0.000 1.076 271 E CA -0.562 55.800 56.400 -0.064 0.000 0.905 271 E CB 1.424 31.076 29.700 -0.081 0.000 0.984 271 E HN 0.624 nan 8.360 nan 0.000 0.427 272 V N 4.254 124.044 119.914 -0.207 0.000 2.638 272 V HA 0.407 4.527 4.120 0.000 0.000 0.306 272 V C -0.505 175.378 176.094 -0.352 0.000 1.052 272 V CA -0.759 61.365 62.300 -0.292 0.000 0.885 272 V CB 1.819 33.392 31.823 -0.418 0.000 0.999 272 V HN 0.677 nan 8.190 nan 0.000 0.424 273 R N 3.257 123.498 120.500 -0.433 0.000 2.409 273 R HA 0.720 5.061 4.340 0.000 0.000 0.313 273 R C -1.656 174.533 176.300 -0.184 0.000 0.953 273 R CA -0.408 55.516 56.100 -0.294 0.000 0.849 273 R CB 1.833 31.940 30.300 -0.322 0.000 1.171 273 R HN 0.550 nan 8.270 nan 0.000 0.458 274 V N 5.418 125.262 119.914 -0.117 0.000 2.364 274 V HA 0.397 4.517 4.120 0.000 0.000 0.272 274 V C 0.069 176.179 176.094 0.026 0.000 1.036 274 V CA -0.500 61.775 62.300 -0.043 0.000 0.880 274 V CB 0.430 32.243 31.823 -0.016 0.000 0.991 274 V HN 0.983 nan 8.190 nan 0.000 0.460 275 C N 2.447 121.782 119.300 0.059 0.000 3.239 275 C HA 0.854 5.314 4.460 0.000 0.000 0.317 275 C C 1.346 176.381 174.990 0.075 0.000 1.310 275 C CA -0.235 58.829 59.018 0.076 0.000 1.371 275 C CB 1.293 29.096 27.740 0.105 0.000 1.714 275 C HN 0.894 nan 8.230 nan 0.000 0.473 276 A N -0.397 122.462 122.820 0.065 0.000 1.902 276 A HA 0.092 4.412 4.320 0.000 0.000 0.217 276 A C 1.002 178.616 177.584 0.050 0.000 1.181 276 A CA 1.807 53.877 52.037 0.055 0.000 0.623 276 A CB -0.564 18.463 19.000 0.046 0.000 0.818 276 A HN 1.086 nan 8.150 nan 0.000 0.443 277 C N -0.230 119.098 119.300 0.047 0.000 2.647 277 C HA 0.456 4.916 4.460 0.000 0.000 0.273 277 C C -1.597 173.412 174.990 0.032 0.000 1.088 277 C CA -0.979 58.059 59.018 0.032 0.000 1.529 277 C CB 0.695 28.443 27.740 0.014 0.000 1.810 277 C HN 0.388 nan 8.230 nan 0.000 0.422 278 P HA -0.090 nan 4.420 nan 0.000 0.215 278 P C 1.653 178.904 177.300 -0.082 0.000 1.153 278 P CA 1.696 64.842 63.100 0.076 0.000 0.853 278 P CB 0.202 31.977 31.700 0.124 0.000 0.788 279 G N -0.079 108.680 108.800 -0.068 0.000 2.446 279 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 279 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 279 G C 1.780 176.584 174.900 -0.159 0.000 1.168 279 G CA 0.729 45.760 45.100 -0.116 0.000 0.771 279 G HN 0.221 nan 8.290 nan 0.000 0.551 280 R N 0.264 120.699 120.500 -0.108 0.000 2.066 280 R HA -0.081 4.259 4.340 0.000 0.000 0.232 280 R C 2.006 178.219 176.300 -0.145 0.000 1.131 280 R CA 1.764 57.804 56.100 -0.099 0.000 0.955 280 R CB -0.280 29.990 30.300 -0.049 0.000 0.851 280 R HN 0.195 nan 8.270 nan 0.000 0.432 281 D N -0.109 120.197 120.400 -0.156 0.000 2.144 281 D HA -0.147 4.493 4.640 0.000 0.000 0.200 281 D C 1.905 177.903 176.300 -0.503 0.000 0.978 281 D CA 0.901 54.807 54.000 -0.158 0.000 0.833 281 D CB -0.233 40.611 40.800 0.074 0.000 0.961 281 D HN 0.238 nan 8.370 nan 0.000 0.470 282 R N 0.747 120.637 120.500 -1.016 0.000 2.083 282 R HA -0.157 4.183 4.340 0.000 0.000 0.237 282 R C 2.396 178.374 176.300 -0.537 0.000 1.137 282 R CA 1.191 56.505 56.100 -1.311 0.000 0.951 282 R CB 0.085 29.748 30.300 -1.061 0.000 0.851 282 R HN -0.035 nan 8.270 nan 0.000 0.434 283 R N -0.520 119.775 120.500 -0.342 0.000 2.080 283 R HA -0.088 4.252 4.340 0.000 0.000 0.236 283 R C 2.529 178.745 176.300 -0.141 0.000 1.137 283 R CA 2.040 58.026 56.100 -0.191 0.000 0.943 283 R CB -1.494 28.723 30.300 -0.138 0.000 0.846 283 R HN 0.563 nan 8.270 nan 0.000 0.431 284 T N 0.984 115.462 114.554 -0.128 0.000 2.652 284 T HA -0.163 4.187 4.350 0.000 0.000 0.267 284 T C 1.819 176.488 174.700 -0.052 0.000 1.039 284 T CA 1.803 63.860 62.100 -0.071 0.000 1.153 284 T CB -0.315 68.526 68.868 -0.046 0.000 0.863 284 T HN 0.560 nan 8.240 nan 0.000 0.428 285 E N 0.783 120.951 120.200 -0.052 0.000 2.153 285 E HA -0.132 4.218 4.350 0.000 0.000 0.194 285 E C 2.340 178.935 176.600 -0.009 0.000 0.988 285 E CA 0.887 57.296 56.400 0.015 0.000 0.811 285 E CB -0.097 29.689 29.700 0.143 0.000 0.746 285 E HN 0.609 nan 8.360 nan 0.000 0.466 286 E N 0.540 120.702 120.200 -0.062 0.000 2.072 286 E HA -0.138 4.213 4.350 0.000 0.000 0.190 286 E C 2.237 178.811 176.600 -0.043 0.000 0.982 286 E CA 0.854 57.220 56.400 -0.057 0.000 0.803 286 E CB 0.132 29.777 29.700 -0.092 0.000 0.755 286 E HN 0.065 nan 8.360 nan 0.000 0.453 287 E N 0.709 120.881 120.200 -0.047 0.000 2.051 287 E HA -0.109 4.242 4.350 0.000 0.000 0.192 287 E C 0.821 177.409 176.600 -0.021 0.000 0.991 287 E CA 0.528 56.908 56.400 -0.033 0.000 0.799 287 E CB -0.604 29.075 29.700 -0.035 0.000 0.748 287 E HN 0.384 nan 8.360 nan 0.000 0.449 288 N N 0.000 118.691 118.700 -0.015 0.000 1.763 288 N HA 0.000 4.740 4.740 0.000 0.000 0.220 288 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 288 N CB 0.000 38.489 38.487 0.004 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667