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 2qxc_1_C DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 0.019 0.000 1.055 96 S CA 0.000 58.210 58.200 0.016 0.000 1.107 96 S CB 0.000 63.205 63.200 0.008 0.000 0.593 97 V N 5.999 125.920 119.914 0.013 0.000 2.444 97 V HA 0.505 4.626 4.120 0.000 0.000 0.294 97 V C -2.110 173.981 176.094 -0.004 0.000 1.022 97 V CA -1.674 60.634 62.300 0.013 0.000 0.850 97 V CB 1.345 33.180 31.823 0.021 0.000 0.992 97 V HN 0.806 nan 8.190 nan 0.000 0.426 98 P HA 0.023 nan 4.420 nan 0.000 0.261 98 P C 0.154 177.435 177.300 -0.032 0.000 1.173 98 P CA 0.483 63.567 63.100 -0.027 0.000 0.760 98 P CB 0.365 32.046 31.700 -0.031 0.000 0.783 99 S N 2.032 117.703 115.700 -0.048 0.000 2.552 99 S HA -0.019 4.451 4.470 0.000 0.000 0.289 99 S C 0.858 175.428 174.600 -0.050 0.000 1.304 99 S CA -0.083 58.082 58.200 -0.057 0.000 1.063 99 S CB 0.117 63.255 63.200 -0.103 0.000 0.848 99 S HN 0.522 nan 8.310 nan 0.000 0.499 100 Q N 2.571 122.355 119.800 -0.027 0.000 2.189 100 Q HA 0.295 4.636 4.340 0.000 0.000 0.223 100 Q C -0.039 175.976 176.000 0.024 0.000 0.828 100 Q CA -0.448 55.352 55.803 -0.005 0.000 0.967 100 Q CB 0.047 28.784 28.738 -0.003 0.000 1.139 100 Q HN 0.583 nan 8.270 nan 0.000 0.497 101 K N 2.527 122.936 120.400 0.015 0.000 2.412 101 K HA 0.084 4.405 4.320 0.000 0.000 0.284 101 K C -0.547 176.144 176.600 0.152 0.000 1.046 101 K CA 0.081 56.412 56.287 0.074 0.000 0.999 101 K CB 0.568 33.112 32.500 0.073 0.000 0.941 101 K HN -0.025 nan 8.250 nan 0.000 0.474 102 T N 3.604 118.271 114.554 0.187 0.000 2.934 102 T HA -0.102 4.248 4.350 0.000 0.000 0.321 102 T C -0.805 174.156 174.700 0.434 0.000 1.080 102 T CA 0.726 62.968 62.100 0.237 0.000 1.132 102 T CB 0.010 68.973 68.868 0.159 0.000 1.039 102 T HN 0.404 nan 8.240 nan 0.000 0.543 103 Y N 1.415 121.788 120.300 0.123 0.000 2.325 103 Y HA 0.204 4.754 4.550 0.000 0.000 0.336 103 Y C 0.892 176.908 175.900 0.194 0.000 1.130 103 Y CA -0.827 57.352 58.100 0.132 0.000 1.264 103 Y CB 1.063 39.600 38.460 0.128 0.000 1.128 103 Y HN 0.670 nan 8.280 nan 0.000 0.469 104 Q N 2.421 122.306 119.800 0.141 0.000 2.369 104 Q HA 0.169 4.509 4.340 0.000 0.000 0.206 104 Q C 1.409 177.517 176.000 0.179 0.000 0.963 104 Q CA 0.660 56.564 55.803 0.168 0.000 0.894 104 Q CB 0.295 29.073 28.738 0.066 0.000 0.965 104 Q HN 0.943 nan 8.270 nan 0.000 0.475 105 G N 0.843 109.683 108.800 0.066 0.000 2.682 105 G HA2 -0.344 3.616 3.960 0.000 0.000 0.256 105 G HA3 -0.344 3.616 3.960 0.000 0.000 0.256 105 G C 0.501 175.372 174.900 -0.049 0.000 1.333 105 G CA 0.040 45.161 45.100 0.036 0.000 0.904 105 G HN 0.298 nan 8.290 nan 0.000 0.569 106 S N -0.748 114.854 115.700 -0.163 0.000 2.474 106 S HA 0.003 4.473 4.470 0.000 0.000 0.235 106 S C 1.354 175.600 174.600 -0.591 0.000 0.997 106 S CA 2.075 60.023 58.200 -0.420 0.000 0.949 106 S CB -0.140 62.683 63.200 -0.630 0.000 0.766 106 S HN 0.517 nan 8.310 nan 0.000 0.517 107 Y N 0.644 120.957 120.300 0.023 0.000 2.555 107 Y HA 0.409 4.959 4.550 0.000 0.000 0.259 107 Y C 1.420 177.368 175.900 0.080 0.000 1.179 107 Y CA -0.648 57.470 58.100 0.029 0.000 1.230 107 Y CB -0.181 38.265 38.460 -0.023 0.000 1.146 107 Y HN 0.202 nan 8.280 nan 0.000 0.526 108 G N 1.499 110.392 108.800 0.155 0.000 2.359 108 G HA2 -0.348 3.612 3.960 0.000 0.000 0.298 108 G HA3 -0.348 3.612 3.960 0.000 0.000 0.298 108 G C -0.312 174.729 174.900 0.235 0.000 1.030 108 G CA -0.156 45.035 45.100 0.152 0.000 1.149 108 G HN 0.344 nan 8.290 nan 0.000 0.512 109 F N 2.131 122.149 119.950 0.113 0.000 2.444 109 F HA 0.689 5.216 4.527 0.000 0.000 0.360 109 F C 0.682 176.558 175.800 0.126 0.000 1.106 109 F CA -1.007 57.065 58.000 0.120 0.000 1.170 109 F CB 0.512 39.575 39.000 0.105 0.000 1.113 109 F HN 0.337 nan 8.300 nan 0.000 0.521 110 R N 6.124 126.384 120.500 -0.401 0.000 2.771 110 R HA 0.582 4.922 4.340 0.000 0.000 0.274 110 R C -1.500 174.539 176.300 -0.433 0.000 0.987 110 R CA -1.185 54.666 56.100 -0.416 0.000 0.908 110 R CB 2.212 32.432 30.300 -0.133 0.000 1.213 110 R HN 0.611 nan 8.270 nan 0.000 0.468 111 L N 1.033 122.031 121.223 -0.375 0.000 2.307 111 L HA 0.627 4.968 4.340 0.000 0.000 0.282 111 L C 0.562 177.210 176.870 -0.371 0.000 1.051 111 L CA -0.541 54.103 54.840 -0.326 0.000 0.804 111 L CB 1.790 43.697 42.059 -0.253 0.000 1.197 111 L HN 0.778 nan 8.230 nan 0.000 0.431 112 G N 1.598 110.111 108.800 -0.479 0.000 2.537 112 G HA2 0.792 4.753 3.960 0.000 0.000 0.308 112 G HA3 0.792 4.753 3.960 0.000 0.000 0.308 112 G C -1.509 172.830 174.900 -0.934 0.000 1.237 112 G CA -0.325 44.476 45.100 -0.498 0.000 0.968 112 G HN 0.302 nan 8.290 nan 0.000 0.481 113 F N -1.149 118.579 119.950 -0.370 0.000 2.626 113 F HA 0.476 5.003 4.527 0.000 0.000 0.311 113 F C 0.121 175.705 175.800 -0.360 0.000 1.088 113 F CA -0.902 56.868 58.000 -0.384 0.000 0.949 113 F CB 1.732 40.335 39.000 -0.662 0.000 1.322 113 F HN 0.210 nan 8.300 nan 0.000 0.461 114 L N 2.612 123.802 121.223 -0.054 0.000 2.426 114 L HA 0.186 4.526 4.340 0.000 0.000 0.271 114 L C 0.108 176.891 176.870 -0.146 0.000 1.169 114 L CA -0.384 54.375 54.840 -0.135 0.000 0.836 114 L CB 0.254 42.318 42.059 0.008 0.000 1.112 114 L HN 0.530 nan 8.230 nan 0.000 0.465 115 H N 2.377 121.521 119.070 0.124 0.000 2.745 115 H HA 0.135 4.691 4.556 0.000 0.000 0.235 115 H C 0.746 176.126 175.328 0.087 0.000 1.815 115 H CA -0.234 55.879 56.048 0.108 0.000 1.321 115 H CB 0.313 30.121 29.762 0.077 0.000 1.716 115 H HN 0.612 nan 8.280 nan 0.000 0.546 116 S N 0.737 116.523 115.700 0.143 0.000 2.414 116 S HA 0.135 4.605 4.470 0.000 0.000 0.227 116 S C 1.428 176.081 174.600 0.089 0.000 1.022 116 S CA 0.490 58.755 58.200 0.109 0.000 0.958 116 S CB 0.320 63.581 63.200 0.102 0.000 0.797 116 S HN 0.958 nan 8.310 nan 0.000 0.493 117 G N 0.862 109.713 108.800 0.084 0.000 2.631 117 G HA2 -0.147 3.813 3.960 0.000 0.000 0.504 117 G HA3 -0.147 3.813 3.960 0.000 0.000 0.504 117 G C 0.124 175.034 174.900 0.017 0.000 1.306 117 G CA -0.114 45.013 45.100 0.045 0.000 0.897 117 G HN 0.623 nan 8.290 nan 0.000 0.520 118 T N -2.116 112.431 114.554 -0.010 0.000 3.296 118 T HA 0.740 5.090 4.350 0.000 0.000 0.285 118 T C 0.986 175.671 174.700 -0.026 0.000 1.014 118 T CA 1.343 63.420 62.100 -0.038 0.000 0.920 118 T CB 0.314 69.131 68.868 -0.086 0.000 1.143 118 T HN 2.233 nan 8.240 nan 0.000 0.522 119 A N 2.333 125.151 122.820 -0.004 0.000 2.507 119 A HA 0.347 4.667 4.320 0.000 0.000 0.235 119 A C 1.582 179.168 177.584 0.003 0.000 1.070 119 A CA -0.061 51.977 52.037 0.001 0.000 0.768 119 A CB 0.261 19.268 19.000 0.013 0.000 1.011 119 A HN 0.696 nan 8.150 nan 0.000 0.502 120 K N 0.315 120.717 120.400 0.003 0.000 2.515 120 K HA -0.097 4.223 4.320 0.000 0.000 0.196 120 K C 1.263 177.876 176.600 0.021 0.000 1.038 120 K CA 1.721 58.012 56.287 0.008 0.000 0.967 120 K CB -0.157 32.346 32.500 0.005 0.000 0.780 120 K HN 0.633 nan 8.250 nan 0.000 0.483 121 S N 0.746 116.461 115.700 0.025 0.000 2.501 121 S HA 0.008 4.478 4.470 0.000 0.000 0.220 121 S C 0.969 175.596 174.600 0.045 0.000 0.997 121 S CA -0.096 58.124 58.200 0.034 0.000 0.919 121 S CB -0.577 62.642 63.200 0.031 0.000 0.778 121 S HN 0.271 nan 8.310 nan 0.000 0.523 122 V N 2.307 122.248 119.914 0.045 0.000 2.673 122 V HA 0.390 4.510 4.120 0.000 0.000 0.303 122 V C 1.166 177.305 176.094 0.076 0.000 1.046 122 V CA 0.442 62.779 62.300 0.061 0.000 1.126 122 V CB 0.271 32.129 31.823 0.058 0.000 0.934 122 V HN 0.502 nan 8.190 nan 0.000 0.487 123 T N 0.055 114.663 114.554 0.090 0.000 3.069 123 T HA 0.265 4.615 4.350 0.000 0.000 0.252 123 T C 0.366 175.144 174.700 0.130 0.000 1.053 123 T CA 0.421 62.585 62.100 0.107 0.000 0.964 123 T CB -0.221 68.708 68.868 0.102 0.000 1.005 123 T HN 1.134 nan 8.240 nan 0.000 0.532 124 C N 1.502 120.882 119.300 0.133 0.000 2.924 124 C HA 0.676 5.136 4.460 0.000 0.000 0.400 124 C C -0.889 174.196 174.990 0.158 0.000 1.032 124 C CA -0.241 58.872 59.018 0.158 0.000 1.236 124 C CB 0.462 28.307 27.740 0.175 0.000 1.660 124 C HN 0.481 nan 8.230 nan 0.000 0.510 125 T N 4.563 119.225 114.554 0.180 0.000 2.916 125 T HA 0.601 4.951 4.350 0.000 0.000 0.298 125 T C -1.596 173.244 174.700 0.233 0.000 1.031 125 T CA -0.188 62.016 62.100 0.173 0.000 0.993 125 T CB 1.173 70.101 68.868 0.100 0.000 1.045 125 T HN 0.735 nan 8.240 nan 0.000 0.454 126 Y N 3.372 123.697 120.300 0.041 0.000 2.342 126 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 126 Y C -0.031 175.858 175.900 -0.017 0.000 1.067 126 Y CA -0.679 57.377 58.100 -0.074 0.000 1.128 126 Y CB 1.653 39.933 38.460 -0.299 0.000 1.200 126 Y HN 0.535 nan 8.280 nan 0.000 0.464 127 S N 8.261 123.504 115.700 -0.762 0.000 2.461 127 S HA 0.352 4.822 4.470 0.000 0.000 0.322 127 S C -1.881 172.157 174.600 -0.937 0.000 1.063 127 S CA -1.803 56.059 58.200 -0.562 0.000 1.120 127 S CB 0.860 63.968 63.200 -0.154 0.000 0.968 127 S HN 0.682 nan 8.310 nan 0.000 0.467 128 P HA -0.040 nan 4.420 nan 0.000 0.218 128 P C 1.315 178.520 177.300 -0.159 0.000 1.149 128 P CA 0.991 63.933 63.100 -0.262 0.000 0.817 128 P CB 0.059 31.780 31.700 0.034 0.000 0.785 129 A N 0.395 123.129 122.820 -0.144 0.000 1.902 129 A HA -0.088 4.232 4.320 0.000 0.000 0.217 129 A C 2.284 179.823 177.584 -0.075 0.000 1.181 129 A CA 1.336 53.325 52.037 -0.080 0.000 0.623 129 A CB -1.408 17.553 19.000 -0.065 0.000 0.818 129 A HN 0.178 nan 8.150 nan 0.000 0.443 130 L N -1.245 119.913 121.223 -0.109 0.000 2.607 130 L HA 0.094 4.434 4.340 0.000 0.000 0.228 130 L C 0.741 177.552 176.870 -0.098 0.000 1.123 130 L CA 0.301 55.100 54.840 -0.069 0.000 0.890 130 L CB -0.311 41.744 42.059 -0.007 0.000 1.103 130 L HN 0.542 nan 8.230 nan 0.000 0.468 131 N N 1.982 120.570 118.700 -0.186 0.000 2.714 131 N HA -0.266 4.475 4.740 0.000 0.000 0.252 131 N C -0.165 175.313 175.510 -0.054 0.000 1.014 131 N CA 0.855 53.853 53.050 -0.087 0.000 0.735 131 N CB -0.697 37.842 38.487 0.087 0.000 0.924 131 N HN 0.471 nan 8.380 nan 0.000 0.540 132 K N 0.534 120.775 120.400 -0.265 0.000 2.443 132 K HA 0.392 4.712 4.320 0.000 0.000 0.252 132 K C -0.633 175.832 176.600 -0.224 0.000 0.933 132 K CA -0.846 55.327 56.287 -0.191 0.000 0.792 132 K CB 0.945 33.291 32.500 -0.257 0.000 1.185 132 K HN 0.277 nan 8.250 nan 0.000 0.425 133 M N 4.889 124.422 119.600 -0.111 0.000 2.209 133 M HA 0.386 4.866 4.480 0.000 0.000 0.355 133 M C -1.704 174.439 176.300 -0.260 0.000 1.171 133 M CA -0.457 54.822 55.300 -0.035 0.000 1.069 133 M CB 0.459 33.119 32.600 0.101 0.000 1.622 133 M HN 0.537 nan 8.290 nan 0.000 0.459 134 F N 5.355 125.298 119.950 -0.012 0.000 2.426 134 F HA 0.557 5.085 4.527 0.000 0.000 0.348 134 F C 0.052 175.859 175.800 0.011 0.000 1.124 134 F CA -0.555 57.437 58.000 -0.014 0.000 1.008 134 F CB 1.224 40.214 39.000 -0.016 0.000 1.139 134 F HN 0.776 nan 8.300 nan 0.000 0.452 135 C N 1.014 120.386 119.300 0.120 0.000 3.236 135 C HA 0.709 5.169 4.460 0.000 0.000 0.312 135 C C -0.893 174.176 174.990 0.133 0.000 1.374 135 C CA -1.045 58.044 59.018 0.118 0.000 1.455 135 C CB 1.513 29.298 27.740 0.076 0.000 1.834 135 C HN 0.799 nan 8.230 nan 0.000 0.460 136 Q N 0.624 120.514 119.800 0.150 0.000 2.214 136 Q HA 0.513 4.853 4.340 0.000 0.000 0.251 136 Q C -0.497 175.580 176.000 0.127 0.000 0.936 136 Q CA -0.727 55.181 55.803 0.175 0.000 0.894 136 Q CB 1.650 30.485 28.738 0.162 0.000 1.252 136 Q HN 0.722 nan 8.270 nan 0.000 0.448 137 L N 1.824 123.087 121.223 0.066 0.000 2.601 137 L HA -0.045 4.295 4.340 0.000 0.000 0.277 137 L C 0.661 177.514 176.870 -0.029 0.000 1.219 137 L CA 1.689 56.441 54.840 -0.147 0.000 0.915 137 L CB -0.099 41.627 42.059 -0.554 0.000 1.160 137 L HN 0.922 nan 8.230 nan 0.000 0.494 138 A N 2.414 125.235 122.820 0.002 0.000 3.768 138 A HA -0.251 4.069 4.320 0.000 0.000 0.270 138 A C 1.036 178.672 177.584 0.086 0.000 1.019 138 A CA 1.637 53.700 52.037 0.043 0.000 1.058 138 A CB -1.919 17.089 19.000 0.013 0.000 1.085 138 A HN 0.671 nan 8.150 nan 0.000 0.857 139 K N 1.039 121.503 120.400 0.107 0.000 2.219 139 K HA 0.351 4.671 4.320 0.000 0.000 0.258 139 K C 0.373 177.070 176.600 0.162 0.000 1.008 139 K CA 0.320 56.679 56.287 0.119 0.000 0.928 139 K CB 0.056 32.628 32.500 0.120 0.000 0.983 139 K HN 0.408 nan 8.250 nan 0.000 0.484 140 T N 1.504 116.144 114.554 0.143 0.000 2.867 140 T HA 0.035 4.386 4.350 0.000 0.000 0.297 140 T C 0.038 174.888 174.700 0.250 0.000 0.989 140 T CA 0.048 62.261 62.100 0.188 0.000 1.159 140 T CB -0.190 68.756 68.868 0.129 0.000 0.928 140 T HN 0.417 nan 8.240 nan 0.000 0.538 141 C N 7.462 126.955 119.300 0.321 0.000 2.362 141 C HA 0.364 4.824 4.460 0.000 0.000 0.309 141 C C -2.333 172.832 174.990 0.291 0.000 1.110 141 C CA -1.806 57.415 59.018 0.338 0.000 1.485 141 C CB 0.189 28.217 27.740 0.480 0.000 1.949 141 C HN 0.625 nan 8.230 nan 0.000 0.419 142 P HA 0.203 nan 4.420 nan 0.000 0.274 142 P C -0.506 176.784 177.300 -0.016 0.000 1.291 142 P CA 0.325 63.438 63.100 0.021 0.000 0.815 142 P CB 0.509 32.233 31.700 0.041 0.000 0.897 143 V N 5.351 125.230 119.914 -0.059 0.000 2.417 143 V HA 0.261 4.381 4.120 0.000 0.000 0.291 143 V C 0.240 176.202 176.094 -0.220 0.000 1.024 143 V CA -0.520 61.678 62.300 -0.170 0.000 0.861 143 V CB 1.537 33.449 31.823 0.148 0.000 0.985 143 V HN 0.417 nan 8.190 nan 0.000 0.436 144 Q N 4.605 124.199 119.800 -0.343 0.000 2.241 144 Q HA 0.650 4.990 4.340 0.000 0.000 0.254 144 Q C -1.147 174.845 176.000 -0.013 0.000 0.917 144 Q CA -0.510 55.213 55.803 -0.132 0.000 0.919 144 Q CB 2.283 31.082 28.738 0.102 0.000 1.237 144 Q HN 0.594 nan 8.270 nan 0.000 0.434 145 L N 2.492 123.721 121.223 0.009 0.000 2.276 145 L HA 0.434 4.775 4.340 0.000 0.000 0.286 145 L C -1.169 175.744 176.870 0.072 0.000 1.024 145 L CA -0.566 54.380 54.840 0.177 0.000 0.826 145 L CB 0.491 42.731 42.059 0.301 0.000 1.211 145 L HN 0.535 nan 8.230 nan 0.000 0.422 146 W N 4.156 125.467 121.300 0.017 0.000 2.475 146 W HA 0.593 5.253 4.660 0.000 0.000 0.317 146 W C -0.392 176.187 176.519 0.099 0.000 1.046 146 W CA -0.744 56.620 57.345 0.031 0.000 1.215 146 W CB 1.916 31.352 29.460 -0.041 0.000 1.335 146 W HN 0.172 nan 8.180 nan 0.000 0.471 147 V N 0.176 120.259 119.914 0.282 0.000 2.709 147 V HA 0.471 4.591 4.120 0.000 0.000 0.308 147 V C 0.312 176.533 176.094 0.212 0.000 1.062 147 V CA -0.812 61.643 62.300 0.259 0.000 0.901 147 V CB 2.353 34.305 31.823 0.214 0.000 1.003 147 V HN 0.558 nan 8.190 nan 0.000 0.425 148 D N 2.475 122.993 120.400 0.196 0.000 2.117 148 D HA -0.007 4.634 4.640 0.000 0.000 0.198 148 D C 1.053 177.439 176.300 0.143 0.000 0.982 148 D CA 1.966 56.056 54.000 0.151 0.000 0.828 148 D CB 0.293 41.160 40.800 0.112 0.000 0.967 148 D HN 0.870 nan 8.370 nan 0.000 0.464 149 S N -0.800 115.013 115.700 0.188 0.000 2.542 149 S HA 0.425 4.896 4.470 0.000 0.000 0.293 149 S C -0.375 174.373 174.600 0.246 0.000 1.089 149 S CA -0.885 57.441 58.200 0.210 0.000 0.961 149 S CB 2.188 65.516 63.200 0.214 0.000 1.062 149 S HN -0.161 nan 8.310 nan 0.000 0.483 150 T N 4.297 118.944 114.554 0.154 0.000 2.769 150 T HA 0.326 4.676 4.350 0.000 0.000 0.293 150 T C -2.367 172.249 174.700 -0.139 0.000 0.931 150 T CA -0.376 61.758 62.100 0.058 0.000 1.139 150 T CB -0.150 68.766 68.868 0.081 0.000 0.881 150 T HN 0.453 nan 8.240 nan 0.000 0.532 151 P HA 0.161 nan 4.420 nan 0.000 0.269 151 P C -2.141 174.908 177.300 -0.420 0.000 1.209 151 P CA -1.233 61.189 63.100 -1.130 0.000 0.776 151 P CB -0.182 30.757 31.700 -1.269 0.000 0.876 152 P HA 0.075 nan 4.420 nan 0.000 0.268 152 P C -2.398 174.860 177.300 -0.071 0.000 1.208 152 P CA -1.113 61.931 63.100 -0.094 0.000 0.777 152 P CB -0.715 30.965 31.700 -0.033 0.000 0.875 153 P HA -0.033 nan 4.420 nan 0.000 0.267 153 P C 0.896 178.185 177.300 -0.018 0.000 1.200 153 P CA 1.017 64.112 63.100 -0.008 0.000 0.772 153 P CB -0.009 31.686 31.700 -0.009 0.000 0.855 154 G N 0.965 109.758 108.800 -0.011 0.000 2.213 154 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 154 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 154 G C 0.265 175.148 174.900 -0.028 0.000 0.992 154 G CA 0.083 45.171 45.100 -0.020 0.000 0.632 154 G HN 0.684 nan 8.290 nan 0.000 0.511 155 T N 1.503 116.036 114.554 -0.035 0.000 2.930 155 T HA 0.553 4.903 4.350 0.000 0.000 0.306 155 T C 0.553 175.244 174.700 -0.016 0.000 1.045 155 T CA 0.376 62.430 62.100 -0.077 0.000 1.134 155 T CB 1.089 69.832 68.868 -0.208 0.000 0.961 155 T HN 0.495 nan 8.240 nan 0.000 0.545 156 R N 0.990 121.458 120.500 -0.052 0.000 2.807 156 R HA 0.696 5.036 4.340 0.000 0.000 0.276 156 R C -1.315 174.955 176.300 -0.050 0.000 0.979 156 R CA -0.775 55.307 56.100 -0.028 0.000 0.928 156 R CB 2.037 32.314 30.300 -0.038 0.000 1.191 156 R HN 0.382 nan 8.270 nan 0.000 0.471 157 V N 2.635 122.542 119.914 -0.011 0.000 2.384 157 V HA 0.451 4.571 4.120 0.000 0.000 0.287 157 V C -0.463 175.648 176.094 0.028 0.000 1.020 157 V CA -0.497 61.803 62.300 0.001 0.000 0.850 157 V CB 1.447 33.313 31.823 0.071 0.000 0.987 157 V HN 0.564 nan 8.190 nan 0.000 0.436 158 R N 4.122 124.635 120.500 0.021 0.000 2.664 158 R HA 0.859 5.200 4.340 0.000 0.000 0.286 158 R C -0.777 175.558 176.300 0.058 0.000 0.967 158 R CA -0.380 55.737 56.100 0.028 0.000 0.933 158 R CB 1.868 32.162 30.300 -0.010 0.000 1.146 158 R HN 0.734 nan 8.270 nan 0.000 0.468 159 A N 4.592 127.434 122.820 0.038 0.000 2.371 159 A HA 0.646 4.966 4.320 0.000 0.000 0.311 159 A C -1.156 176.383 177.584 -0.075 0.000 1.068 159 A CA -0.757 51.250 52.037 -0.050 0.000 0.744 159 A CB 1.662 20.548 19.000 -0.189 0.000 1.239 159 A HN 0.789 nan 8.150 nan 0.000 0.435 160 M N 2.298 121.832 119.600 -0.110 0.000 2.421 160 M HA 0.679 5.159 4.480 0.000 0.000 0.287 160 M C -1.412 174.802 176.300 -0.144 0.000 1.183 160 M CA -0.464 54.775 55.300 -0.102 0.000 0.916 160 M CB 2.031 34.591 32.600 -0.066 0.000 1.701 160 M HN 1.043 nan 8.290 nan 0.000 0.470 161 A N 5.267 127.995 122.820 -0.155 0.000 2.330 161 A HA 0.912 5.233 4.320 0.000 0.000 0.327 161 A C -1.049 176.404 177.584 -0.218 0.000 1.155 161 A CA -0.728 51.196 52.037 -0.189 0.000 0.803 161 A CB 0.691 19.582 19.000 -0.181 0.000 1.208 161 A HN 0.876 nan 8.150 nan 0.000 0.477 162 I N -1.223 119.213 120.570 -0.223 0.000 2.802 162 I HA 0.434 4.605 4.170 0.000 0.000 0.298 162 I C -1.139 174.854 176.117 -0.206 0.000 1.176 162 I CA -1.034 60.140 61.300 -0.211 0.000 1.025 162 I CB 1.509 39.459 38.000 -0.083 0.000 1.243 162 I HN 0.616 nan 8.210 nan 0.000 0.424 163 Y N 2.889 123.176 120.300 -0.022 0.000 2.597 163 Y HA 0.020 4.571 4.550 0.000 0.000 0.336 163 Y C 1.626 177.525 175.900 -0.003 0.000 1.216 163 Y CA 0.240 58.329 58.100 -0.017 0.000 1.463 163 Y CB 0.794 39.261 38.460 0.013 0.000 1.303 163 Y HN 0.661 nan 8.280 nan 0.000 0.576 164 K N 1.784 122.274 120.400 0.149 0.000 2.062 164 K HA -0.102 4.219 4.320 0.000 0.000 0.205 164 K C -0.091 176.570 176.600 0.103 0.000 1.051 164 K CA 0.748 57.084 56.287 0.083 0.000 0.941 164 K CB 0.097 32.623 32.500 0.043 0.000 0.719 164 K HN 0.716 nan 8.250 nan 0.000 0.440 165 Q N 1.073 120.959 119.800 0.143 0.000 2.289 165 Q HA -0.033 4.307 4.340 0.000 0.000 0.273 165 Q C 0.783 176.861 176.000 0.131 0.000 1.029 165 Q CA -0.173 55.716 55.803 0.143 0.000 0.896 165 Q CB 1.551 30.426 28.738 0.228 0.000 1.182 165 Q HN 0.166 nan 8.270 nan 0.000 0.385 166 S N 2.633 118.373 115.700 0.067 0.000 2.374 166 S HA -0.221 4.249 4.470 0.000 0.000 0.227 166 S C 1.699 176.295 174.600 -0.007 0.000 1.037 166 S CA 1.920 60.140 58.200 0.033 0.000 1.024 166 S CB 0.031 63.239 63.200 0.013 0.000 0.861 166 S HN 0.799 nan 8.310 nan 0.000 0.456 167 Q N -0.689 119.068 119.800 -0.073 0.000 2.541 167 Q HA -0.109 4.231 4.340 0.000 0.000 0.215 167 Q C 0.562 176.329 176.000 -0.388 0.000 0.977 167 Q CA 1.266 56.931 55.803 -0.231 0.000 0.934 167 Q CB -0.511 28.040 28.738 -0.312 0.000 0.988 167 Q HN 0.764 nan 8.270 nan 0.000 0.521 168 H N -0.757 118.292 119.070 -0.034 0.000 3.170 168 H HA 0.292 4.848 4.556 0.000 0.000 0.264 168 H C 1.590 176.965 175.328 0.078 0.000 1.113 168 H CA -0.100 55.909 56.048 -0.065 0.000 1.194 168 H CB 0.363 29.965 29.762 -0.268 0.000 1.553 168 H HN 0.198 nan 8.280 nan 0.000 0.538 169 M N 0.908 120.617 119.600 0.182 0.000 2.260 169 M HA -0.139 4.341 4.480 0.000 0.000 0.261 169 M C 2.238 178.621 176.300 0.139 0.000 1.066 169 M CA 2.148 57.546 55.300 0.164 0.000 1.082 169 M CB -0.391 32.264 32.600 0.092 0.000 1.388 169 M HN 0.192 nan 8.290 nan 0.000 0.419 170 T N -2.834 111.785 114.554 0.109 0.000 3.088 170 T HA 0.019 4.369 4.350 0.000 0.000 0.259 170 T C 0.557 175.330 174.700 0.122 0.000 1.122 170 T CA 0.027 62.183 62.100 0.093 0.000 1.095 170 T CB -0.123 68.780 68.868 0.059 0.000 0.930 170 T HN 0.383 nan 8.240 nan 0.000 0.508 171 E N 1.706 122.011 120.200 0.175 0.000 2.223 171 E HA 0.347 4.697 4.350 0.000 0.000 0.282 171 E C -0.651 176.099 176.600 0.249 0.000 1.046 171 E CA -0.572 55.948 56.400 0.199 0.000 0.857 171 E CB 1.028 30.843 29.700 0.192 0.000 1.055 171 E HN 0.127 nan 8.360 nan 0.000 0.409 172 V N 4.985 124.985 119.914 0.144 0.000 2.617 172 V HA -0.063 4.057 4.120 0.000 0.000 0.304 172 V C 0.233 176.328 176.094 0.002 0.000 1.040 172 V CA -0.029 62.303 62.300 0.053 0.000 1.149 172 V CB 0.951 32.795 31.823 0.034 0.000 0.914 172 V HN 0.460 nan 8.190 nan 0.000 0.487 173 V N 7.838 127.642 119.914 -0.183 0.000 2.427 173 V HA 0.422 4.543 4.120 0.000 0.000 0.268 173 V C 0.418 176.329 176.094 -0.304 0.000 1.046 173 V CA -0.118 61.980 62.300 -0.337 0.000 0.970 173 V CB 0.240 31.733 31.823 -0.550 0.000 1.001 173 V HN 1.063 nan 8.190 nan 0.000 0.476 174 R N 3.779 124.167 120.500 -0.187 0.000 2.817 174 R HA 0.708 5.049 4.340 0.000 0.000 0.268 174 R C -0.760 175.511 176.300 -0.048 0.000 1.027 174 R CA -1.226 54.757 56.100 -0.194 0.000 0.928 174 R CB 1.703 31.875 30.300 -0.214 0.000 1.228 174 R HN 0.406 nan 8.270 nan 0.000 0.469 175 R N 0.291 120.787 120.500 -0.006 0.000 2.694 175 R HA 0.182 4.522 4.340 0.000 0.000 0.268 175 R C 0.355 176.710 176.300 0.091 0.000 1.061 175 R CA -0.241 55.893 56.100 0.058 0.000 1.133 175 R CB 0.308 30.657 30.300 0.082 0.000 1.020 175 R HN 0.799 nan 8.270 nan 0.000 0.475 176 C N 0.943 120.330 119.300 0.144 0.000 2.580 176 C HA 0.292 4.752 4.460 0.000 0.000 0.371 176 C C -1.210 173.866 174.990 0.143 0.000 1.308 176 C CA -1.733 57.373 59.018 0.147 0.000 2.428 176 C CB 0.814 28.666 27.740 0.186 0.000 2.529 176 C HN 0.601 nan 8.230 nan 0.000 0.657 177 P HA -0.186 nan 4.420 nan 0.000 0.216 177 P C 1.427 178.774 177.300 0.079 0.000 1.153 177 P CA 2.296 65.446 63.100 0.082 0.000 0.858 177 P CB -0.300 31.440 31.700 0.067 0.000 0.789 178 H N -0.772 118.303 119.070 0.010 0.000 2.287 178 H HA -0.215 4.341 4.556 0.000 0.000 0.292 178 H C 1.911 177.189 175.328 -0.084 0.000 1.068 178 H CA 2.232 58.241 56.048 -0.065 0.000 1.192 178 H CB -1.007 28.674 29.762 -0.135 0.000 1.360 178 H HN 0.205 nan 8.280 nan 0.000 0.516 179 H N -0.511 118.596 119.070 0.062 0.000 2.456 179 H HA -0.075 4.482 4.556 0.001 0.000 0.296 179 H C 2.316 177.618 175.328 -0.043 0.000 1.079 179 H CA 1.200 57.239 56.048 -0.014 0.000 1.322 179 H CB 0.037 29.849 29.762 0.084 0.000 1.388 179 H HN 0.570 nan 8.280 nan 0.000 0.538 180 E N 1.081 121.340 120.200 0.097 0.000 2.153 180 E HA -0.183 4.167 4.350 0.000 0.000 0.194 180 E C 1.699 178.299 176.600 0.000 0.000 0.988 180 E CA 0.837 57.270 56.400 0.057 0.000 0.811 180 E CB 0.139 29.878 29.700 0.064 0.000 0.746 180 E HN 0.469 nan 8.360 nan 0.000 0.466 181 R N -0.471 119.999 120.500 -0.050 0.000 2.246 181 R HA 0.123 4.463 4.340 0.000 0.000 0.199 181 R C 1.027 177.257 176.300 -0.117 0.000 0.984 181 R CA -0.168 55.885 56.100 -0.080 0.000 1.015 181 R CB -0.014 30.231 30.300 -0.093 0.000 0.930 181 R HN 0.111 nan 8.270 nan 0.000 0.475 182 C N 0.317 119.518 119.300 -0.164 0.000 2.796 182 C HA -0.014 4.446 4.460 0.000 0.000 0.394 182 C C 1.397 176.348 174.990 -0.064 0.000 1.276 182 C CA 0.262 59.193 59.018 -0.147 0.000 2.038 182 C CB 0.628 28.307 27.740 -0.101 0.000 2.709 182 C HN 0.295 nan 8.230 nan 0.000 0.709 183 S N 0.920 116.593 115.700 -0.046 0.000 2.835 183 S HA 0.176 4.646 4.470 0.000 0.000 0.194 183 S C 0.507 175.099 174.600 -0.014 0.000 1.364 183 S CA -0.414 57.769 58.200 -0.028 0.000 1.167 183 S CB -0.525 62.659 63.200 -0.026 0.000 1.223 183 S HN 0.850 nan 8.310 nan 0.000 0.512 184 D N -0.063 120.333 120.400 -0.008 0.000 2.398 184 D HA 0.147 4.787 4.640 0.000 0.000 0.210 184 D C 0.731 177.024 176.300 -0.011 0.000 1.094 184 D CA -0.158 53.842 54.000 0.001 0.000 0.839 184 D CB -0.121 40.691 40.800 0.020 0.000 0.963 184 D HN 0.291 nan 8.370 nan 0.000 0.506 185 S N 0.847 116.533 115.700 -0.025 0.000 2.550 185 S HA -0.005 4.465 4.470 0.000 0.000 0.285 185 S C 0.693 175.273 174.600 -0.034 0.000 1.326 185 S CA 0.416 58.591 58.200 -0.042 0.000 1.037 185 S CB 0.475 63.643 63.200 -0.052 0.000 0.838 185 S HN 0.399 nan 8.310 nan 0.000 0.519 186 D N 0.962 121.335 120.400 -0.044 0.000 2.469 186 D HA 0.196 4.836 4.640 0.000 0.000 0.215 186 D C 1.038 177.318 176.300 -0.033 0.000 1.154 186 D CA 0.515 54.498 54.000 -0.027 0.000 0.832 186 D CB -0.554 40.238 40.800 -0.013 0.000 1.008 186 D HN 0.925 nan 8.370 nan 0.000 0.506 187 G N 0.824 109.593 108.800 -0.052 0.000 2.143 187 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 187 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 187 G C 0.589 175.454 174.900 -0.058 0.000 0.991 187 G CA 0.767 45.836 45.100 -0.051 0.000 0.689 187 G HN 0.447 nan 8.290 nan 0.000 0.522 188 L N -1.605 119.564 121.223 -0.090 0.000 2.753 188 L HA 0.556 4.896 4.340 0.000 0.000 0.238 188 L C 1.583 178.262 176.870 -0.319 0.000 1.028 188 L CA 0.432 55.225 54.840 -0.078 0.000 0.966 188 L CB -0.195 41.898 42.059 0.057 0.000 1.681 188 L HN 0.372 nan 8.230 nan 0.000 0.511 189 A N 1.229 123.726 122.820 -0.539 0.000 2.354 189 A HA 0.577 4.898 4.320 0.000 0.000 0.269 189 A C -2.414 174.757 177.584 -0.689 0.000 1.109 189 A CA -1.029 50.308 52.037 -1.166 0.000 0.800 189 A CB -0.292 18.205 19.000 -0.838 0.000 1.045 189 A HN -0.091 nan 8.150 nan 0.000 0.489 190 P HA 0.158 nan 4.420 nan 0.000 0.271 190 P C -1.821 175.365 177.300 -0.190 0.000 1.216 190 P CA -1.152 61.693 63.100 -0.424 0.000 0.776 190 P CB 0.435 31.807 31.700 -0.547 0.000 0.881 191 P HA -0.166 nan 4.420 nan 0.000 0.223 191 P C 0.736 178.078 177.300 0.069 0.000 1.144 191 P CA 1.546 64.638 63.100 -0.013 0.000 0.783 191 P CB 0.223 31.916 31.700 -0.012 0.000 0.771 192 Q N -1.688 118.203 119.800 0.152 0.000 2.424 192 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 192 Q C 0.709 176.908 176.000 0.332 0.000 0.933 192 Q CA 0.066 56.018 55.803 0.247 0.000 0.929 192 Q CB -0.124 28.825 28.738 0.352 0.000 1.037 192 Q HN 0.572 nan 8.270 nan 0.000 0.511 193 H N 0.721 119.883 119.070 0.154 0.000 2.722 193 H HA -0.015 4.541 4.556 0.000 0.000 0.328 193 H C 0.861 176.224 175.328 0.058 0.000 1.067 193 H CA -0.489 55.667 56.048 0.181 0.000 1.447 193 H CB 1.553 31.405 29.762 0.150 0.000 1.469 193 H HN 0.095 nan 8.280 nan 0.000 0.544 194 L N 4.983 126.248 121.223 0.070 0.000 2.095 194 L HA 0.080 4.420 4.340 0.000 0.000 0.204 194 L C 0.486 177.335 176.870 -0.036 0.000 1.080 194 L CA 1.519 56.360 54.840 0.002 0.000 0.759 194 L CB 0.171 42.202 42.059 -0.046 0.000 0.914 194 L HN 0.470 nan 8.230 nan 0.000 0.439 195 I N 1.042 121.579 120.570 -0.055 0.000 2.336 195 I HA 0.312 4.483 4.170 0.000 0.000 0.292 195 I C 0.011 176.198 176.117 0.116 0.000 0.991 195 I CA -0.377 60.821 61.300 -0.170 0.000 1.227 195 I CB 1.000 38.819 38.000 -0.301 0.000 1.366 195 I HN 0.124 nan 8.210 nan 0.000 0.466 196 R N 4.293 124.862 120.500 0.115 0.000 2.919 196 R HA 0.811 5.151 4.340 0.000 0.000 0.260 196 R C -1.357 175.086 176.300 0.238 0.000 1.067 196 R CA -1.037 55.229 56.100 0.276 0.000 1.003 196 R CB 2.669 33.082 30.300 0.188 0.000 1.192 196 R HN 0.295 nan 8.270 nan 0.000 0.488 197 V N 1.889 121.917 119.914 0.190 0.000 2.483 197 V HA 0.181 4.301 4.120 0.000 0.000 0.297 197 V C -0.233 175.891 176.094 0.050 0.000 1.027 197 V CA -0.730 61.590 62.300 0.033 0.000 0.855 197 V CB 1.450 33.214 31.823 -0.098 0.000 0.995 197 V HN 0.801 nan 8.190 nan 0.000 0.424 198 E N 3.333 123.560 120.200 0.045 0.000 2.283 198 E HA 0.619 4.969 4.350 0.000 0.000 0.271 198 E C 0.681 177.289 176.600 0.013 0.000 1.031 198 E CA -0.142 56.279 56.400 0.035 0.000 0.868 198 E CB 1.578 31.294 29.700 0.026 0.000 1.094 198 E HN 1.031 nan 8.360 nan 0.000 0.401 199 G N 2.240 111.037 108.800 -0.006 0.000 2.295 199 G HA2 -0.266 3.695 3.960 0.000 0.000 0.287 199 G HA3 -0.266 3.695 3.960 0.000 0.000 0.287 199 G C -0.464 174.428 174.900 -0.013 0.000 1.055 199 G CA 0.396 45.487 45.100 -0.016 0.000 0.922 199 G HN 0.644 nan 8.290 nan 0.000 0.503 200 N N -0.686 118.006 118.700 -0.014 0.000 2.699 200 N HA 0.235 4.975 4.740 0.000 0.000 0.271 200 N C 0.686 176.185 175.510 -0.018 0.000 1.216 200 N CA -0.716 52.317 53.050 -0.029 0.000 0.844 200 N CB 0.844 39.300 38.487 -0.052 0.000 1.462 200 N HN -0.033 nan 8.380 nan 0.000 0.555 201 L N 2.641 123.854 121.223 -0.018 0.000 2.711 201 L HA 0.183 4.524 4.340 0.000 0.000 0.242 201 L C 1.691 178.553 176.870 -0.014 0.000 1.153 201 L CA 0.782 55.616 54.840 -0.009 0.000 0.898 201 L CB -0.120 41.932 42.059 -0.011 0.000 1.044 201 L HN 0.367 nan 8.230 nan 0.000 0.437 202 R N -1.772 118.711 120.500 -0.028 0.000 2.472 202 R HA 0.222 4.562 4.340 0.000 0.000 0.279 202 R C 0.236 176.505 176.300 -0.052 0.000 0.953 202 R CA -0.255 55.823 56.100 -0.036 0.000 1.088 202 R CB 0.744 31.017 30.300 -0.045 0.000 1.197 202 R HN 0.079 nan 8.270 nan 0.000 0.536 203 V N 2.003 121.884 119.914 -0.056 0.000 2.788 203 V HA -0.038 4.082 4.120 0.000 0.000 0.307 203 V C -0.057 175.956 176.094 -0.135 0.000 1.069 203 V CA 0.567 62.793 62.300 -0.123 0.000 1.173 203 V CB 1.041 32.800 31.823 -0.106 0.000 0.925 203 V HN 0.265 nan 8.190 nan 0.000 0.492 204 E N 4.964 125.014 120.200 -0.250 0.000 2.248 204 E HA 0.447 4.797 4.350 0.000 0.000 0.267 204 E C -1.938 174.458 176.600 -0.340 0.000 0.877 204 E CA -0.699 55.600 56.400 -0.169 0.000 0.759 204 E CB 1.658 31.303 29.700 -0.092 0.000 1.182 204 E HN 0.716 nan 8.360 nan 0.000 0.418 205 Y N 2.451 122.736 120.300 -0.024 0.000 2.446 205 Y HA 0.536 5.086 4.550 0.001 0.000 0.338 205 Y C -0.468 175.438 175.900 0.009 0.000 1.055 205 Y CA -0.892 57.198 58.100 -0.017 0.000 1.101 205 Y CB 1.791 40.141 38.460 -0.184 0.000 1.221 205 Y HN 0.447 nan 8.280 nan 0.000 0.460 206 L N 2.556 123.930 121.223 0.251 0.000 2.408 206 L HA 0.579 4.919 4.340 0.000 0.000 0.268 206 L C -1.717 175.252 176.870 0.165 0.000 0.986 206 L CA -0.477 54.453 54.840 0.148 0.000 0.820 206 L CB 1.877 43.977 42.059 0.070 0.000 1.303 206 L HN 0.523 nan 8.230 nan 0.000 0.411 207 D N 3.119 123.555 120.400 0.059 0.000 2.461 207 D HA 0.207 4.847 4.640 0.000 0.000 0.240 207 D C -0.947 175.347 176.300 -0.011 0.000 1.094 207 D CA -0.055 53.932 54.000 -0.020 0.000 0.868 207 D CB 0.985 41.768 40.800 -0.028 0.000 1.062 207 D HN 0.451 nan 8.370 nan 0.000 0.530 208 D N 1.771 122.159 120.400 -0.019 0.000 2.412 208 D HA -0.055 4.585 4.640 0.000 0.000 0.257 208 D C 1.440 177.630 176.300 -0.183 0.000 1.217 208 D CA 0.031 53.981 54.000 -0.082 0.000 0.897 208 D CB 0.826 41.573 40.800 -0.088 0.000 1.132 208 D HN 0.460 nan 8.370 nan 0.000 0.493 209 R N 3.061 123.460 120.500 -0.168 0.000 2.237 209 R HA -0.115 4.225 4.340 0.000 0.000 0.219 209 R C 0.560 176.572 176.300 -0.481 0.000 1.080 209 R CA 1.087 57.059 56.100 -0.213 0.000 0.995 209 R CB -0.196 30.048 30.300 -0.093 0.000 0.875 209 R HN 0.336 nan 8.270 nan 0.000 0.462 210 N N 0.035 118.439 118.700 -0.492 0.000 2.407 210 N HA -0.048 4.692 4.740 0.000 0.000 0.182 210 N C 1.044 176.118 175.510 -0.727 0.000 1.079 210 N CA 0.943 53.661 53.050 -0.554 0.000 0.882 210 N CB 0.813 39.152 38.487 -0.247 0.000 1.106 210 N HN 0.331 nan 8.380 nan 0.000 0.461 211 T N -2.667 111.568 114.554 -0.530 0.000 3.040 211 T HA 0.159 4.509 4.350 0.000 0.000 0.250 211 T C 0.253 174.889 174.700 -0.108 0.000 1.058 211 T CA -0.234 61.710 62.100 -0.260 0.000 0.988 211 T CB -0.364 68.452 68.868 -0.087 0.000 0.993 211 T HN 0.116 nan 8.240 nan 0.000 0.519 212 F N -0.204 119.780 119.950 0.058 0.000 3.021 212 F HA -0.155 4.372 4.527 0.001 0.000 0.294 212 F C 0.664 176.567 175.800 0.171 0.000 0.761 212 F CA -0.193 57.864 58.000 0.095 0.000 1.102 212 F CB -2.206 36.848 39.000 0.090 0.000 1.380 212 F HN 0.204 nan 8.300 nan 0.000 0.387 213 R N 0.799 121.418 120.500 0.198 0.000 2.539 213 R HA 0.390 4.730 4.340 0.000 0.000 0.275 213 R C 0.043 176.482 176.300 0.231 0.000 1.077 213 R CA 0.009 56.217 56.100 0.180 0.000 1.097 213 R CB 0.360 30.695 30.300 0.058 0.000 1.018 213 R HN 0.330 nan 8.270 nan 0.000 0.483 214 H N 0.495 119.485 119.070 -0.134 0.000 2.457 214 H HA 0.488 5.044 4.556 0.000 0.000 0.335 214 H C -0.383 174.842 175.328 -0.170 0.000 1.115 214 H CA -0.734 55.135 56.048 -0.298 0.000 1.219 214 H CB 1.721 31.004 29.762 -0.797 0.000 1.471 214 H HN 0.695 nan 8.280 nan 0.000 0.491 215 S N 1.844 117.595 115.700 0.086 0.000 2.579 215 S HA 0.468 4.939 4.470 0.000 0.000 0.272 215 S C -1.211 173.476 174.600 0.146 0.000 1.141 215 S CA -0.897 57.350 58.200 0.079 0.000 0.843 215 S CB 2.127 65.345 63.200 0.031 0.000 1.122 215 S HN 0.378 nan 8.310 nan 0.000 0.468 216 V N 1.527 121.467 119.914 0.045 0.000 2.588 216 V HA 0.896 5.016 4.120 0.000 0.000 0.304 216 V C -0.984 175.049 176.094 -0.101 0.000 1.042 216 V CA -0.452 61.765 62.300 -0.139 0.000 0.877 216 V CB 1.454 33.182 31.823 -0.158 0.000 0.996 216 V HN 1.207 nan 8.190 nan 0.000 0.425 217 V N 7.320 127.129 119.914 -0.177 0.000 2.876 217 V HA 0.920 5.041 4.120 0.000 0.000 0.312 217 V C -0.912 175.112 176.094 -0.117 0.000 1.085 217 V CA 0.254 62.499 62.300 -0.091 0.000 0.945 217 V CB 2.329 34.112 31.823 -0.065 0.000 1.017 217 V HN 1.425 nan 8.190 nan 0.000 0.428 218 V N 3.040 122.912 119.914 -0.070 0.000 3.130 218 V HA 0.827 4.947 4.120 0.000 0.000 0.310 218 V C -2.989 173.077 176.094 -0.047 0.000 1.158 218 V CA -2.638 59.616 62.300 -0.078 0.000 1.029 218 V CB 1.858 33.622 31.823 -0.098 0.000 1.057 218 V HN 0.753 nan 8.190 nan 0.000 0.436 219 P HA 0.267 nan 4.420 nan 0.000 0.275 219 P C -1.591 175.696 177.300 -0.023 0.000 1.228 219 P CA 0.118 63.199 63.100 -0.032 0.000 0.786 219 P CB 0.135 31.805 31.700 -0.051 0.000 0.927 220 Y N 2.773 123.012 120.300 -0.102 0.000 2.327 220 Y HA 0.275 4.825 4.550 0.000 0.000 0.336 220 Y C 0.085 175.921 175.900 -0.106 0.000 1.035 220 Y CA -0.312 57.721 58.100 -0.112 0.000 1.165 220 Y CB 0.694 39.070 38.460 -0.139 0.000 1.181 220 Y HN 0.387 nan 8.280 nan 0.000 0.494 221 E N 7.088 126.762 120.200 -0.877 0.000 2.256 221 E HA 0.472 4.823 4.350 0.000 0.000 0.268 221 E C -3.054 173.039 176.600 -0.844 0.000 0.877 221 E CA -2.682 53.317 56.400 -0.669 0.000 0.757 221 E CB 1.813 31.311 29.700 -0.337 0.000 1.183 221 E HN 0.370 nan 8.360 nan 0.000 0.418 222 P HA 0.011 nan 4.420 nan 0.000 0.267 222 P C -2.381 174.751 177.300 -0.280 0.000 1.195 222 P CA -0.495 62.408 63.100 -0.329 0.000 0.773 222 P CB -0.254 31.364 31.700 -0.135 0.000 0.837 223 P HA 0.045 nan 4.420 nan 0.000 0.268 223 P C 0.023 177.229 177.300 -0.157 0.000 1.208 223 P CA 0.272 63.247 63.100 -0.210 0.000 0.777 223 P CB 0.411 31.978 31.700 -0.222 0.000 0.875 224 E N 0.601 120.717 120.200 -0.140 0.000 2.416 224 E HA 0.101 4.451 4.350 0.000 0.000 0.254 224 E C -0.415 176.135 176.600 -0.084 0.000 1.241 224 E CA -0.271 56.068 56.400 -0.102 0.000 0.969 224 E CB 0.091 29.739 29.700 -0.086 0.000 0.999 224 E HN 0.255 nan 8.360 nan 0.000 0.481 225 V N 0.371 120.248 119.914 -0.062 0.000 2.450 225 V HA 0.448 4.569 4.120 0.000 0.000 0.281 225 V C 1.068 177.137 176.094 -0.042 0.000 1.019 225 V CA 0.720 62.992 62.300 -0.047 0.000 1.062 225 V CB -0.164 31.638 31.823 -0.035 0.000 0.979 225 V HN 0.831 nan 8.190 nan 0.000 0.477 226 G N 3.185 111.960 108.800 -0.041 0.000 2.307 226 G HA2 -0.209 3.751 3.960 0.000 0.000 0.210 226 G HA3 -0.209 3.751 3.960 0.000 0.000 0.210 226 G C 0.425 175.297 174.900 -0.046 0.000 1.005 226 G CA 0.054 45.135 45.100 -0.032 0.000 0.634 226 G HN 1.065 nan 8.290 nan 0.000 0.496 227 S N 1.170 116.823 115.700 -0.078 0.000 2.592 227 S HA 0.512 4.983 4.470 0.000 0.000 0.271 227 S C 0.208 174.704 174.600 -0.174 0.000 1.326 227 S CA 0.050 58.175 58.200 -0.125 0.000 1.024 227 S CB 1.264 64.371 63.200 -0.156 0.000 0.921 227 S HN 0.312 nan 8.310 nan 0.000 0.527 228 D N 0.342 120.572 120.400 -0.284 0.000 2.479 228 D HA 0.239 4.879 4.640 0.000 0.000 0.218 228 D C 0.110 175.899 176.300 -0.850 0.000 1.177 228 D CA 0.151 53.919 54.000 -0.387 0.000 0.830 228 D CB 0.074 40.752 40.800 -0.204 0.000 1.014 228 D HN 0.587 nan 8.370 nan 0.000 0.503 229 C N -1.733 117.089 119.300 -0.798 0.000 3.312 229 C HA 0.640 5.100 4.460 0.000 0.000 0.332 229 C C -0.403 174.292 174.990 -0.491 0.000 1.340 229 C CA -0.787 57.681 59.018 -0.918 0.000 1.265 229 C CB 1.296 27.923 27.740 -1.855 0.000 1.563 229 C HN -0.019 nan 8.230 nan 0.000 0.471 230 T N 2.259 116.599 114.554 -0.357 0.000 2.767 230 T HA 0.625 4.975 4.350 0.000 0.000 0.284 230 T C -0.029 174.536 174.700 -0.224 0.000 0.973 230 T CA 0.074 62.018 62.100 -0.259 0.000 0.996 230 T CB 1.215 69.939 68.868 -0.239 0.000 0.927 230 T HN 0.861 nan 8.240 nan 0.000 0.456 231 T N 4.173 118.587 114.554 -0.234 0.000 2.794 231 T HA 0.586 4.936 4.350 0.000 0.000 0.280 231 T C 0.030 174.523 174.700 -0.345 0.000 0.987 231 T CA -0.506 61.432 62.100 -0.269 0.000 0.993 231 T CB 0.530 69.228 68.868 -0.282 0.000 0.939 231 T HN 0.413 nan 8.240 nan 0.000 0.449 232 I N 2.735 123.082 120.570 -0.372 0.000 2.493 232 I HA 0.306 4.476 4.170 0.000 0.000 0.298 232 I C -0.068 175.702 176.117 -0.579 0.000 0.998 232 I CA -1.018 59.997 61.300 -0.475 0.000 1.137 232 I CB 1.511 39.193 38.000 -0.530 0.000 1.310 232 I HN 0.531 nan 8.210 nan 0.000 0.445 233 H N 6.125 125.022 119.070 -0.288 0.000 2.724 233 H HA 0.284 4.841 4.556 0.000 0.000 0.278 233 H C -1.119 174.121 175.328 -0.148 0.000 1.159 233 H CA -0.266 55.697 56.048 -0.141 0.000 1.254 233 H CB 0.239 29.959 29.762 -0.070 0.000 1.412 233 H HN 0.340 nan 8.280 nan 0.000 0.488 234 Y N 1.681 122.078 120.300 0.162 0.000 2.320 234 Y HA 0.169 4.719 4.550 0.000 0.000 0.324 234 Y C 0.744 176.727 175.900 0.138 0.000 1.190 234 Y CA -0.450 57.715 58.100 0.107 0.000 1.215 234 Y CB 0.949 39.474 38.460 0.108 0.000 1.221 234 Y HN 0.470 nan 8.280 nan 0.000 0.486 235 N N 1.359 120.184 118.700 0.207 0.000 2.284 235 N HA 0.272 5.012 4.740 0.000 0.000 0.300 235 N C -1.857 173.661 175.510 0.012 0.000 1.047 235 N CA -0.895 52.258 53.050 0.172 0.000 0.821 235 N CB 1.302 39.859 38.487 0.117 0.000 1.337 235 N HN 0.445 nan 8.380 nan 0.000 0.482 236 Y N 1.465 121.814 120.300 0.082 0.000 2.356 236 Y HA 0.283 4.833 4.550 0.000 0.000 0.334 236 Y C 0.936 176.799 175.900 -0.062 0.000 0.958 236 Y CA -0.697 57.416 58.100 0.021 0.000 1.196 236 Y CB 1.197 39.667 38.460 0.016 0.000 1.137 236 Y HN 0.354 nan 8.280 nan 0.000 0.485 237 M N 2.198 121.803 119.600 0.007 0.000 2.608 237 M HA 0.173 4.653 4.480 0.000 0.000 0.224 237 M C -0.441 175.686 176.300 -0.288 0.000 1.204 237 M CA 0.228 55.463 55.300 -0.107 0.000 0.984 237 M CB -0.784 31.788 32.600 -0.046 0.000 1.691 237 M HN 0.550 nan 8.290 nan 0.000 0.469 238 C N -0.297 118.838 119.300 -0.275 0.000 3.006 238 C HA 0.465 4.925 4.460 0.000 0.000 0.359 238 C C -0.653 174.210 174.990 -0.211 0.000 1.103 238 C CA -1.031 57.768 59.018 -0.364 0.000 1.286 238 C CB 0.989 28.662 27.740 -0.112 0.000 1.694 238 C HN 0.521 nan 8.230 nan 0.000 0.511 239 Y N 2.570 122.824 120.300 -0.077 0.000 2.397 239 Y HA 0.127 4.677 4.550 0.000 0.000 0.335 239 Y C 1.787 177.696 175.900 0.016 0.000 1.213 239 Y CA 0.245 58.344 58.100 -0.001 0.000 1.391 239 Y CB 1.005 39.488 38.460 0.038 0.000 1.293 239 Y HN 0.767 nan 8.280 nan 0.000 0.557 240 S N 0.366 116.184 115.700 0.196 0.000 2.442 240 S HA -0.162 4.308 4.470 0.000 0.000 0.236 240 S C 1.649 176.309 174.600 0.099 0.000 1.007 240 S CA 1.413 59.675 58.200 0.104 0.000 0.965 240 S CB -0.289 62.941 63.200 0.050 0.000 0.773 240 S HN 0.761 nan 8.310 nan 0.000 0.504 241 S N -0.478 115.290 115.700 0.114 0.000 2.634 241 S HA 0.182 4.652 4.470 0.000 0.000 0.221 241 S C 0.398 175.055 174.600 0.094 0.000 0.952 241 S CA -0.523 57.719 58.200 0.069 0.000 0.930 241 S CB -0.758 62.450 63.200 0.013 0.000 0.780 241 S HN 0.333 nan 8.310 nan 0.000 0.498 242 C N 5.078 124.469 119.300 0.153 0.000 2.629 242 C HA 0.366 4.826 4.460 0.000 0.000 0.410 242 C C 1.026 176.078 174.990 0.105 0.000 1.339 242 C CA -0.826 58.290 59.018 0.163 0.000 1.810 242 C CB -0.918 26.962 27.740 0.235 0.000 2.549 242 C HN 0.586 nan 8.230 nan 0.000 0.589 243 M N 3.537 123.182 119.600 0.075 0.000 2.238 243 M HA 0.286 4.766 4.480 0.000 0.000 0.347 243 M C 1.317 177.656 176.300 0.066 0.000 1.173 243 M CA 0.793 56.123 55.300 0.049 0.000 1.147 243 M CB -0.782 31.834 32.600 0.028 0.000 1.547 243 M HN 1.038 nan 8.290 nan 0.000 0.455 244 G N 1.401 110.233 108.800 0.053 0.000 2.234 244 G HA2 -0.200 3.761 3.960 0.000 0.000 0.260 244 G HA3 -0.200 3.761 3.960 0.000 0.000 0.260 244 G C 0.362 175.308 174.900 0.075 0.000 0.987 244 G CA 0.279 45.415 45.100 0.060 0.000 0.625 244 G HN 1.110 nan 8.290 nan 0.000 0.532 245 G N -0.991 107.864 108.800 0.091 0.000 3.341 245 G HA2 0.571 4.531 3.960 0.000 0.000 0.177 245 G HA3 0.571 4.531 3.960 0.000 0.000 0.177 245 G C 1.313 176.293 174.900 0.133 0.000 1.236 245 G CA 0.317 45.484 45.100 0.112 0.000 0.888 245 G HN 0.232 nan 8.290 nan 0.000 0.644 246 M N -0.001 119.699 119.600 0.166 0.000 2.267 246 M HA -0.024 4.456 4.480 0.000 0.000 0.263 246 M C 1.148 177.499 176.300 0.085 0.000 1.063 246 M CA 1.246 56.696 55.300 0.249 0.000 1.090 246 M CB -0.438 32.290 32.600 0.213 0.000 1.392 246 M HN 0.543 nan 8.290 nan 0.000 0.422 247 N N 1.499 120.235 118.700 0.061 0.000 2.705 247 N HA -0.236 4.504 4.740 0.000 0.000 0.255 247 N C -0.312 175.188 175.510 -0.018 0.000 1.008 247 N CA 1.127 54.185 53.050 0.013 0.000 0.742 247 N CB -0.520 37.956 38.487 -0.018 0.000 0.906 247 N HN 0.527 nan 8.380 nan 0.000 0.541 248 R N -3.129 117.377 120.500 0.009 0.000 3.840 248 R HA -0.241 4.099 4.340 0.000 0.000 0.464 248 R C -0.477 175.806 176.300 -0.027 0.000 0.986 248 R CA 1.485 57.582 56.100 -0.005 0.000 1.305 248 R CB -1.237 29.053 30.300 -0.017 0.000 1.950 248 R HN 0.512 nan 8.270 nan 0.000 0.526 249 R N 1.757 122.224 120.500 -0.054 0.000 2.298 249 R HA 0.220 4.560 4.340 0.000 0.000 0.310 249 R C -2.317 174.025 176.300 0.071 0.000 1.068 249 R CA -1.644 54.399 56.100 -0.095 0.000 0.957 249 R CB 0.485 30.529 30.300 -0.426 0.000 1.003 249 R HN -0.110 nan 8.270 nan 0.000 0.454 250 P HA 0.026 nan 4.420 nan 0.000 0.268 250 P C -0.511 176.836 177.300 0.078 0.000 1.205 250 P CA 0.089 63.208 63.100 0.033 0.000 0.771 250 P CB 0.543 32.246 31.700 0.006 0.000 0.858 251 I N -0.717 119.842 120.570 -0.019 0.000 3.002 251 I HA 0.632 4.803 4.170 0.000 0.000 0.310 251 I C -1.272 174.771 176.117 -0.124 0.000 1.087 251 I CA -1.356 59.888 61.300 -0.092 0.000 1.017 251 I CB 1.968 39.840 38.000 -0.213 0.000 1.226 251 I HN 0.033 nan 8.210 nan 0.000 0.443 252 L N 2.006 123.139 121.223 -0.149 0.000 2.362 252 L HA 0.567 4.907 4.340 0.000 0.000 0.271 252 L C -0.418 176.294 176.870 -0.264 0.000 1.002 252 L CA -0.587 54.142 54.840 -0.185 0.000 0.818 252 L CB 2.233 44.222 42.059 -0.117 0.000 1.298 252 L HN 0.658 nan 8.230 nan 0.000 0.420 253 T N 3.503 117.781 114.554 -0.459 0.000 2.829 253 T HA 0.601 4.951 4.350 0.000 0.000 0.282 253 T C -0.143 174.299 174.700 -0.428 0.000 0.990 253 T CA -0.218 61.577 62.100 -0.508 0.000 1.028 253 T CB 1.007 69.378 68.868 -0.828 0.000 0.951 253 T HN 0.266 nan 8.240 nan 0.000 0.460 254 I N 4.274 124.707 120.570 -0.229 0.000 2.362 254 I HA 0.396 4.566 4.170 0.000 0.000 0.289 254 I C -0.584 175.520 176.117 -0.022 0.000 0.994 254 I CA -0.905 60.339 61.300 -0.094 0.000 1.158 254 I CB 1.433 39.397 38.000 -0.062 0.000 1.315 254 I HN 0.333 nan 8.210 nan 0.000 0.451 255 I N 5.791 126.424 120.570 0.105 0.000 2.354 255 I HA 0.263 4.433 4.170 0.000 0.000 0.286 255 I C 0.468 176.729 176.117 0.239 0.000 1.007 255 I CA -0.256 61.168 61.300 0.207 0.000 1.167 255 I CB 1.235 39.467 38.000 0.387 0.000 1.320 255 I HN 0.559 nan 8.210 nan 0.000 0.458 256 T N 4.121 118.726 114.554 0.086 0.000 2.925 256 T HA 0.724 5.075 4.350 0.000 0.000 0.285 256 T C -0.565 174.028 174.700 -0.178 0.000 1.021 256 T CA -0.778 61.315 62.100 -0.012 0.000 1.042 256 T CB 2.461 71.312 68.868 -0.028 0.000 1.037 256 T HN 0.255 nan 8.240 nan 0.000 0.481 257 L N 2.143 123.169 121.223 -0.328 0.000 2.322 257 L HA 0.640 4.980 4.340 0.000 0.000 0.281 257 L C -0.460 176.279 176.870 -0.218 0.000 1.014 257 L CA -0.347 54.239 54.840 -0.422 0.000 0.815 257 L CB 1.285 42.879 42.059 -0.776 0.000 1.247 257 L HN 1.001 nan 8.230 nan 0.000 0.421 258 E N 1.533 121.630 120.200 -0.171 0.000 2.383 258 E HA 0.500 4.851 4.350 0.000 0.000 0.275 258 E C -1.595 174.946 176.600 -0.097 0.000 0.918 258 E CA -0.998 55.340 56.400 -0.102 0.000 0.764 258 E CB 1.616 31.274 29.700 -0.071 0.000 1.252 258 E HN 0.537 nan 8.360 nan 0.000 0.449 259 D N 0.721 121.083 120.400 -0.063 0.000 2.414 259 D HA 0.017 4.657 4.640 0.000 0.000 0.251 259 D C 1.123 177.398 176.300 -0.043 0.000 1.252 259 D CA -0.069 53.897 54.000 -0.056 0.000 0.999 259 D CB 0.636 41.420 40.800 -0.026 0.000 1.093 259 D HN 0.433 nan 8.370 nan 0.000 0.515 260 S N -1.091 114.588 115.700 -0.034 0.000 2.440 260 S HA -0.160 4.310 4.470 0.000 0.000 0.238 260 S C 1.418 176.005 174.600 -0.022 0.000 1.010 260 S CA 0.858 59.042 58.200 -0.027 0.000 0.972 260 S CB -0.611 62.577 63.200 -0.022 0.000 0.774 260 S HN 0.374 nan 8.310 nan 0.000 0.501 261 S N 0.426 116.115 115.700 -0.018 0.000 2.577 261 S HA 0.501 4.971 4.470 0.000 0.000 0.219 261 S C 1.289 175.879 174.600 -0.017 0.000 0.962 261 S CA 0.169 58.361 58.200 -0.015 0.000 0.921 261 S CB 0.163 63.358 63.200 -0.009 0.000 0.789 261 S HN 1.043 nan 8.310 nan 0.000 0.497 262 G N 2.424 111.210 108.800 -0.023 0.000 2.136 262 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 262 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 262 G C -0.258 174.628 174.900 -0.023 0.000 0.989 262 G CA -0.483 44.601 45.100 -0.026 0.000 0.682 262 G HN 0.461 nan 8.290 nan 0.000 0.522 263 N N 0.136 118.827 118.700 -0.016 0.000 2.514 263 N HA 0.387 5.127 4.740 0.000 0.000 0.277 263 N C 0.375 175.882 175.510 -0.006 0.000 1.126 263 N CA -0.423 52.624 53.050 -0.005 0.000 0.978 263 N CB 1.679 40.171 38.487 0.009 0.000 1.106 263 N HN 0.329 nan 8.380 nan 0.000 0.461 264 L N 2.746 123.969 121.223 -0.000 0.000 2.453 264 L HA 0.065 4.405 4.340 0.000 0.000 0.272 264 L C 0.631 177.532 176.870 0.052 0.000 1.182 264 L CA 0.676 55.518 54.840 0.004 0.000 0.858 264 L CB 0.241 42.295 42.059 -0.009 0.000 1.120 264 L HN 0.562 nan 8.230 nan 0.000 0.474 265 L N 4.192 125.438 121.223 0.039 0.000 2.948 265 L HA 0.546 4.886 4.340 0.000 0.000 0.259 265 L C 0.701 177.651 176.870 0.134 0.000 1.136 265 L CA 0.170 55.067 54.840 0.096 0.000 0.959 265 L CB 0.288 42.388 42.059 0.069 0.000 1.370 265 L HN 0.781 nan 8.230 nan 0.000 0.552 266 G N 0.573 109.426 108.800 0.089 0.000 2.556 266 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 266 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 266 G C -1.991 173.067 174.900 0.263 0.000 1.516 266 G CA -0.525 44.727 45.100 0.253 0.000 0.824 266 G HN -0.066 nan 8.290 nan 0.000 0.535 267 R N 0.950 121.758 120.500 0.512 0.000 2.548 267 R HA 0.543 4.883 4.340 0.000 0.000 0.280 267 R C -1.538 175.005 176.300 0.405 0.000 1.061 267 R CA -0.757 55.581 56.100 0.396 0.000 0.915 267 R CB 1.581 31.962 30.300 0.136 0.000 1.210 267 R HN 0.585 nan 8.270 nan 0.000 0.442 268 N N 0.426 119.348 118.700 0.371 0.000 2.647 268 N HA 0.466 5.207 4.740 0.000 0.000 0.266 268 N C -1.678 173.963 175.510 0.219 0.000 1.373 268 N CA -0.514 52.673 53.050 0.229 0.000 0.807 268 N CB 2.385 40.922 38.487 0.083 0.000 1.513 268 N HN 0.715 nan 8.380 nan 0.000 0.505 269 S N -0.566 115.268 115.700 0.224 0.000 2.565 269 S HA 0.825 5.295 4.470 0.000 0.000 0.269 269 S C -1.567 173.213 174.600 0.301 0.000 1.153 269 S CA -0.924 57.371 58.200 0.159 0.000 0.835 269 S CB 1.347 64.572 63.200 0.042 0.000 1.122 269 S HN 0.475 nan 8.310 nan 0.000 0.462 270 F N -1.198 118.815 119.950 0.106 0.000 2.615 270 F HA 0.709 5.236 4.527 0.000 0.000 0.312 270 F C -0.576 175.229 175.800 0.009 0.000 1.119 270 F CA -0.963 57.086 58.000 0.081 0.000 0.979 270 F CB 1.020 40.095 39.000 0.124 0.000 1.266 270 F HN 0.815 nan 8.300 nan 0.000 0.444 271 E N 1.590 121.829 120.200 0.065 0.000 2.404 271 E HA 0.495 4.845 4.350 0.000 0.000 0.261 271 E C -1.553 175.005 176.600 -0.071 0.000 1.074 271 E CA -0.427 55.935 56.400 -0.064 0.000 0.917 271 E CB 1.571 31.228 29.700 -0.072 0.000 0.965 271 E HN 0.680 nan 8.360 nan 0.000 0.433 272 V N 4.030 123.839 119.914 -0.175 0.000 2.808 272 V HA 0.419 4.539 4.120 0.000 0.000 0.308 272 V C -1.135 174.778 176.094 -0.300 0.000 1.099 272 V CA -0.640 61.515 62.300 -0.242 0.000 0.920 272 V CB 2.039 33.689 31.823 -0.289 0.000 1.014 272 V HN 0.713 nan 8.190 nan 0.000 0.425 273 R N 4.643 124.909 120.500 -0.389 0.000 2.451 273 R HA 0.706 5.047 4.340 0.000 0.000 0.307 273 R C -1.888 174.317 176.300 -0.160 0.000 0.965 273 R CA -0.425 55.508 56.100 -0.278 0.000 0.865 273 R CB 1.928 32.006 30.300 -0.370 0.000 1.174 273 R HN 0.532 nan 8.270 nan 0.000 0.455 274 V N 5.434 125.314 119.914 -0.058 0.000 2.364 274 V HA 0.373 4.494 4.120 0.000 0.000 0.272 274 V C 0.338 176.564 176.094 0.220 0.000 1.036 274 V CA -0.461 61.871 62.300 0.053 0.000 0.880 274 V CB 0.391 32.243 31.823 0.049 0.000 0.991 274 V HN 0.975 nan 8.190 nan 0.000 0.460 275 C N 2.588 122.033 119.300 0.242 0.000 3.340 275 C HA 0.902 5.363 4.460 0.000 0.000 0.333 275 C C 1.460 176.564 174.990 0.190 0.000 1.464 275 C CA -0.133 58.998 59.018 0.188 0.000 1.337 275 C CB 1.333 29.144 27.740 0.118 0.000 1.740 275 C HN 0.816 nan 8.230 nan 0.000 0.450 276 A N -0.877 121.955 122.820 0.020 0.000 1.930 276 A HA 0.204 4.524 4.320 0.000 0.000 0.215 276 A C 0.914 178.539 177.584 0.069 0.000 1.176 276 A CA 1.398 53.459 52.037 0.040 0.000 0.632 276 A CB -0.622 18.337 19.000 -0.069 0.000 0.819 276 A HN 1.020 nan 8.150 nan 0.000 0.445 277 C N -0.282 119.050 119.300 0.053 0.000 2.816 277 C HA 0.412 4.872 4.460 0.000 0.000 0.255 277 C C -1.687 173.336 174.990 0.055 0.000 1.141 277 C CA -0.907 58.138 59.018 0.046 0.000 1.554 277 C CB 0.561 28.309 27.740 0.013 0.000 1.778 277 C HN 0.352 nan 8.230 nan 0.000 0.429 278 P HA -0.134 nan 4.420 nan 0.000 0.215 278 P C 1.779 179.060 177.300 -0.033 0.000 1.157 278 P CA 2.045 65.220 63.100 0.126 0.000 0.874 278 P CB 0.199 31.993 31.700 0.156 0.000 0.790 279 G N 0.024 108.805 108.800 -0.031 0.000 2.514 279 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 279 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 279 G C 1.750 176.564 174.900 -0.144 0.000 1.198 279 G CA 1.110 46.159 45.100 -0.085 0.000 0.780 279 G HN 0.232 nan 8.290 nan 0.000 0.565 280 R N 0.385 120.826 120.500 -0.099 0.000 2.066 280 R HA -0.084 4.257 4.340 0.000 0.000 0.232 280 R C 2.094 178.300 176.300 -0.156 0.000 1.131 280 R CA 1.822 57.860 56.100 -0.103 0.000 0.955 280 R CB -0.427 29.839 30.300 -0.056 0.000 0.851 280 R HN 0.218 nan 8.270 nan 0.000 0.432 281 D N -0.015 120.292 120.400 -0.155 0.000 2.178 281 D HA -0.176 4.464 4.640 0.000 0.000 0.201 281 D C 1.923 177.903 176.300 -0.535 0.000 0.980 281 D CA 1.068 54.969 54.000 -0.165 0.000 0.842 281 D CB -0.195 40.644 40.800 0.065 0.000 0.948 281 D HN 0.297 nan 8.370 nan 0.000 0.472 282 R N 0.617 120.512 120.500 -1.008 0.000 2.057 282 R HA -0.012 4.329 4.340 0.000 0.000 0.229 282 R C 2.252 178.215 176.300 -0.562 0.000 1.136 282 R CA 0.828 56.078 56.100 -1.415 0.000 0.952 282 R CB -0.029 29.573 30.300 -1.164 0.000 0.848 282 R HN 0.010 nan 8.270 nan 0.000 0.430 283 R N -0.298 119.985 120.500 -0.362 0.000 2.103 283 R HA -0.123 4.218 4.340 0.000 0.000 0.242 283 R C 1.897 178.104 176.300 -0.154 0.000 1.142 283 R CA 2.227 58.205 56.100 -0.203 0.000 0.960 283 R CB -0.260 29.952 30.300 -0.146 0.000 0.858 283 R HN 0.298 nan 8.270 nan 0.000 0.439 284 T N 0.530 114.992 114.554 -0.153 0.000 2.777 284 T HA -0.088 4.262 4.350 0.000 0.000 0.266 284 T C 1.401 176.061 174.700 -0.068 0.000 1.040 284 T CA 1.289 63.335 62.100 -0.089 0.000 1.141 284 T CB -0.061 68.769 68.868 -0.064 0.000 0.868 284 T HN 0.401 nan 8.240 nan 0.000 0.444 285 E N 1.017 121.170 120.200 -0.077 0.000 2.110 285 E HA -0.132 4.218 4.350 0.000 0.000 0.193 285 E C 2.210 178.798 176.600 -0.021 0.000 0.988 285 E CA 0.918 57.315 56.400 -0.004 0.000 0.804 285 E CB -0.102 29.667 29.700 0.115 0.000 0.745 285 E HN 0.617 nan 8.360 nan 0.000 0.458 286 E N 0.725 120.883 120.200 -0.069 0.000 2.208 286 E HA -0.181 4.169 4.350 0.000 0.000 0.193 286 E C 1.957 178.529 176.600 -0.046 0.000 0.988 286 E CA 0.732 57.097 56.400 -0.058 0.000 0.828 286 E CB 0.025 29.672 29.700 -0.088 0.000 0.763 286 E HN 0.181 nan 8.360 nan 0.000 0.478 287 E N 1.623 121.793 120.200 -0.051 0.000 2.267 287 E HA -0.161 4.189 4.350 0.000 0.000 0.197 287 E C 0.733 177.317 176.600 -0.026 0.000 0.998 287 E CA 0.898 57.275 56.400 -0.039 0.000 0.830 287 E CB -0.049 29.625 29.700 -0.043 0.000 0.751 287 E HN 0.049 nan 8.360 nan 0.000 0.491 288 N N 0.725 119.412 118.700 -0.020 0.000 2.683 288 N HA 0.156 4.896 4.740 0.000 0.000 0.256 288 N C -0.847 174.656 175.510 -0.011 0.000 1.270 288 N CA 0.476 53.519 53.050 -0.012 0.000 0.954 288 N CB -0.086 38.399 38.487 -0.003 0.000 1.289 288 N HN 0.175 nan 8.380 nan 0.000 0.508 289 L N 0.000 121.213 121.223 -0.016 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 289 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502