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 1z1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVTVDTIcXN GQLVQMSNHF XcMcNEGLVH LSENTcEEXN EcXXETLGXA DATA SEQUENCE cGEFGQcIEN PDPAQVNMYX cGcIEGYTLX EDTcVLDVcQ YXNcGESGEc DATA SEQUENCE IVEYLSEIQS AGcScAIGXV PNPEDEXXcT XTGETAcQLX cNTDNEVcXN DATA SEQUENCE VEGVYXcQcM EGFTFDXEXN VcLGPHH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.669 177.584 0.142 0.000 1.274 1 A CA 0.000 52.128 52.037 0.152 0.000 0.836 1 A CB 0.000 19.073 19.000 0.121 0.000 0.831 2 V N 2.960 122.980 119.914 0.177 0.000 2.407 2 V HA 0.765 4.881 4.120 -0.008 0.000 0.278 2 V C 0.827 177.013 176.094 0.154 0.000 1.037 2 V CA 0.573 62.966 62.300 0.156 0.000 0.900 2 V CB 1.264 33.202 31.823 0.193 0.000 0.983 2 V HN 1.260 nan 8.190 nan 0.000 0.459 3 T N 1.054 115.614 114.554 0.010 0.000 2.858 3 T HA 0.372 4.718 4.350 -0.008 0.000 0.285 3 T C 0.862 175.249 174.700 -0.522 0.000 1.052 3 T CA -0.053 61.975 62.100 -0.121 0.000 1.009 3 T CB 1.652 70.486 68.868 -0.057 0.000 1.241 3 T HN 0.187 nan 8.240 nan 0.000 0.542 4 V N 0.580 120.014 119.914 -0.799 0.000 2.688 4 V HA -0.065 4.050 4.120 -0.008 0.000 0.256 4 V C 1.175 177.026 176.094 -0.405 0.000 1.084 4 V CA 2.262 64.026 62.300 -0.892 0.000 1.103 4 V CB -0.838 30.638 31.823 -0.579 0.000 0.688 4 V HN 0.862 nan 8.190 nan 0.000 0.480 5 D N -0.568 119.681 120.400 -0.251 0.000 2.349 5 D HA 0.105 4.741 4.640 -0.008 0.000 0.214 5 D C 0.808 177.049 176.300 -0.098 0.000 1.063 5 D CA 0.226 54.143 54.000 -0.139 0.000 0.847 5 D CB 0.150 40.895 40.800 -0.091 0.000 0.933 5 D HN 0.397 nan 8.370 nan 0.000 0.513 6 T N 1.242 115.731 114.554 -0.110 0.000 2.901 6 T HA 0.239 4.584 4.350 -0.008 0.000 0.301 6 T C 0.586 175.269 174.700 -0.029 0.000 1.012 6 T CA -0.169 61.903 62.100 -0.047 0.000 1.135 6 T CB 0.996 69.851 68.868 -0.021 0.000 0.936 6 T HN -0.132 nan 8.240 nan 0.000 0.539 7 I N 3.090 123.657 120.570 -0.006 0.000 2.331 7 I HA 0.247 4.412 4.170 -0.008 0.000 0.292 7 I C 0.559 176.688 176.117 0.021 0.000 0.998 7 I CA -0.141 61.163 61.300 0.007 0.000 1.267 7 I CB 0.554 38.558 38.000 0.007 0.000 1.386 7 I HN 0.710 nan 8.210 nan 0.000 0.476 11 G N -0.092 108.699 108.800 -0.014 0.000 2.788 11 G HA2 0.608 4.564 3.960 -0.008 0.000 0.293 11 G HA3 0.608 4.564 3.960 -0.008 0.000 0.293 11 G C -1.820 173.107 174.900 0.046 0.000 1.392 11 G CA -0.355 44.740 45.100 -0.008 0.000 0.810 11 G HN 0.034 nan 8.290 nan 0.000 0.508 12 Q N -0.271 119.559 119.800 0.050 0.000 2.321 12 Q HA 0.560 4.895 4.340 -0.008 0.000 0.270 12 Q C -1.292 174.742 176.000 0.056 0.000 1.032 12 Q CA -0.813 55.025 55.803 0.058 0.000 0.784 12 Q CB 2.232 30.995 28.738 0.041 0.000 1.264 12 Q HN 0.532 nan 8.270 nan 0.000 0.448 13 L N 5.421 126.674 121.223 0.051 0.000 2.462 13 L HA 0.355 4.690 4.340 -0.008 0.000 0.272 13 L C -0.871 176.047 176.870 0.080 0.000 1.166 13 L CA 0.333 55.211 54.840 0.064 0.000 0.880 13 L CB 0.868 42.944 42.059 0.028 0.000 1.142 13 L HN 0.522 nan 8.230 nan 0.000 0.473 14 V N 2.564 122.544 119.914 0.110 0.000 3.126 14 V HA 0.650 4.766 4.120 -0.008 0.000 0.314 14 V C -0.888 175.299 176.094 0.155 0.000 1.138 14 V CA -0.862 61.508 62.300 0.117 0.000 1.034 14 V CB 1.767 33.630 31.823 0.065 0.000 1.075 14 V HN 0.873 nan 8.190 nan 0.000 0.442 15 Q N 1.583 121.465 119.800 0.137 0.000 2.340 15 Q HA 0.677 5.012 4.340 -0.008 0.000 0.268 15 Q C -1.232 174.735 176.000 -0.055 0.000 1.031 15 Q CA -0.722 55.093 55.803 0.020 0.000 0.804 15 Q CB 2.232 31.053 28.738 0.139 0.000 1.286 15 Q HN 0.922 nan 8.270 nan 0.000 0.448 16 M N 0.447 119.949 119.600 -0.164 0.000 2.799 16 M HA 0.256 4.732 4.480 -0.008 0.000 0.274 16 M C 1.560 177.822 176.300 -0.063 0.000 1.137 16 M CA -0.278 54.977 55.300 -0.075 0.000 0.897 16 M CB 1.310 33.933 32.600 0.039 0.000 1.567 16 M HN 0.854 nan 8.290 nan 0.000 0.536 17 S N 0.226 115.913 115.700 -0.022 0.000 2.370 17 S HA -0.133 4.333 4.470 -0.008 0.000 0.226 17 S C 0.882 175.465 174.600 -0.029 0.000 1.033 17 S CA 2.041 60.228 58.200 -0.023 0.000 1.011 17 S CB -0.448 62.741 63.200 -0.019 0.000 0.852 17 S HN 0.777 nan 8.310 nan 0.000 0.457 18 N N 0.968 119.671 118.700 0.006 0.000 2.194 18 N HA 0.254 4.989 4.740 -0.008 0.000 0.231 18 N C -0.204 175.335 175.510 0.048 0.000 1.247 18 N CA -0.041 53.007 53.050 -0.002 0.000 0.884 18 N CB 0.905 39.383 38.487 -0.014 0.000 1.146 18 N HN 0.799 nan 8.380 nan 0.000 0.516 19 H N -2.223 116.716 119.070 -0.218 0.000 2.917 19 H HA 0.351 4.905 4.556 -0.004 0.000 0.299 19 H C -1.570 173.544 175.328 -0.356 0.000 1.418 19 H CA -0.894 55.026 56.048 -0.213 0.000 1.138 19 H CB -0.042 29.700 29.762 -0.034 0.000 1.830 19 H HN -0.218 nan 8.280 nan 0.000 0.514 23 M N 2.380 122.060 119.600 0.134 0.000 2.113 23 M HA 0.305 4.781 4.480 -0.008 0.000 0.352 23 M C -0.002 176.304 176.300 0.010 0.000 1.170 23 M CA 0.003 55.365 55.300 0.103 0.000 1.053 23 M CB 0.774 33.421 32.600 0.079 0.000 1.601 23 M HN 0.697 nan 8.290 nan 0.000 0.459 24 c N 3.258 121.814 118.600 -0.073 0.000 2.652 24 c HA 0.140 4.706 4.570 -0.008 0.000 0.412 24 c C 0.923 174.973 174.090 -0.066 0.000 1.294 24 c CA -0.873 55.361 56.329 -0.158 0.000 2.127 24 c CB -0.470 41.867 42.510 -0.288 0.000 2.691 24 c HN 0.697 nan 8.230 nan 0.000 0.615 25 N N 1.641 120.307 118.700 -0.057 0.000 2.329 25 N HA 0.017 4.752 4.740 -0.008 0.000 0.237 25 N C 0.026 175.519 175.510 -0.028 0.000 1.258 25 N CA 0.273 53.309 53.050 -0.023 0.000 0.866 25 N CB 0.221 38.694 38.487 -0.023 0.000 1.102 25 N HN 0.697 nan 8.380 nan 0.000 0.440 26 E N -0.198 119.996 120.200 -0.010 0.000 2.480 26 E HA 0.189 4.535 4.350 -0.008 0.000 0.258 26 E C 0.864 177.452 176.600 -0.021 0.000 0.984 26 E CA 0.868 57.261 56.400 -0.011 0.000 0.930 26 E CB -0.125 29.575 29.700 -0.000 0.000 0.936 26 E HN 0.715 nan 8.360 nan 0.000 0.466 27 G N 3.478 112.263 108.800 -0.025 0.000 2.213 27 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.226 27 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.226 27 G C 0.121 174.993 174.900 -0.046 0.000 0.992 27 G CA 0.033 45.115 45.100 -0.029 0.000 0.632 27 G HN 0.438 nan 8.290 nan 0.000 0.511 28 L N 0.836 122.020 121.223 -0.064 0.000 2.387 28 L HA 0.826 5.162 4.340 -0.008 0.000 0.266 28 L C 0.856 177.652 176.870 -0.125 0.000 1.059 28 L CA -1.015 53.767 54.840 -0.096 0.000 0.801 28 L CB 1.582 43.573 42.059 -0.113 0.000 1.223 28 L HN 0.360 nan 8.230 nan 0.000 0.456 29 V N -2.642 117.175 119.914 -0.162 0.000 3.040 29 V HA 0.424 4.540 4.120 -0.008 0.000 0.312 29 V C -0.712 175.193 176.094 -0.315 0.000 1.115 29 V CA -1.023 61.160 62.300 -0.195 0.000 0.998 29 V CB 1.563 33.307 31.823 -0.132 0.000 1.042 29 V HN 0.632 nan 8.190 nan 0.000 0.433 30 H N 2.333 121.148 119.070 -0.426 0.000 3.026 30 H HA 0.299 4.850 4.556 -0.009 0.000 0.289 30 H C 0.564 175.590 175.328 -0.503 0.000 1.022 30 H CA 0.243 55.945 56.048 -0.577 0.000 1.477 30 H CB 1.317 30.326 29.762 -1.253 0.000 1.510 30 H HN 0.677 nan 8.280 nan 0.000 0.535 31 L N 2.825 123.932 121.223 -0.194 0.000 2.209 31 L HA 0.078 4.414 4.340 -0.008 0.000 0.207 31 L C 0.626 177.471 176.870 -0.043 0.000 1.094 31 L CA 1.016 55.788 54.840 -0.114 0.000 0.790 31 L CB -0.112 41.905 42.059 -0.071 0.000 0.932 31 L HN 0.685 nan 8.230 nan 0.000 0.447 32 S N -3.098 112.613 115.700 0.020 0.000 2.794 32 S HA 0.307 4.772 4.470 -0.008 0.000 0.299 32 S C 0.694 175.485 174.600 0.317 0.000 1.179 32 S CA -0.451 57.846 58.200 0.162 0.000 0.838 32 S CB 0.567 63.846 63.200 0.132 0.000 1.206 32 S HN 0.174 nan 8.310 nan 0.000 0.523 33 E N 1.379 121.814 120.200 0.393 0.000 2.118 33 E HA -0.158 4.188 4.350 -0.008 0.000 0.195 33 E C 0.851 177.661 176.600 0.350 0.000 0.992 33 E CA 1.507 58.161 56.400 0.423 0.000 0.804 33 E CB -0.281 29.610 29.700 0.318 0.000 0.741 33 E HN 0.700 nan 8.360 nan 0.000 0.458 34 N N 0.022 118.856 118.700 0.224 0.000 2.282 34 N HA -0.003 4.733 4.740 -0.008 0.000 0.240 34 N C -0.949 174.606 175.510 0.075 0.000 1.182 34 N CA 0.043 53.180 53.050 0.144 0.000 0.874 34 N CB 0.973 39.524 38.487 0.105 0.000 1.126 34 N HN -0.207 nan 8.380 nan 0.000 0.516 35 T N 0.675 115.263 114.554 0.056 0.000 3.050 35 T HA 0.340 4.686 4.350 -0.008 0.000 0.310 35 T C -1.017 173.612 174.700 -0.118 0.000 0.978 35 T CA -0.375 61.712 62.100 -0.020 0.000 1.013 35 T CB 0.663 69.532 68.868 0.001 0.000 1.000 35 T HN 0.147 nan 8.240 nan 0.000 0.447 36 c N 3.677 122.176 118.600 -0.170 0.000 2.355 36 c HA 0.841 5.407 4.570 -0.008 0.000 0.332 36 c C 0.184 174.183 174.090 -0.152 0.000 1.255 36 c CA -0.778 55.403 56.329 -0.247 0.000 1.792 36 c CB 0.615 42.953 42.510 -0.286 0.000 2.300 36 c HN 0.799 nan 8.230 nan 0.000 0.515 37 E N 0.738 120.849 120.200 -0.147 0.000 2.449 37 E HA 0.310 4.656 4.350 -0.008 0.000 0.278 37 E C -0.810 175.732 176.600 -0.096 0.000 0.992 37 E CA -0.670 55.669 56.400 -0.101 0.000 0.807 37 E CB 1.192 30.841 29.700 -0.085 0.000 1.350 37 E HN 0.673 nan 8.360 nan 0.000 0.462 41 E N 0.747 120.921 120.200 -0.043 0.000 2.392 41 E HA 0.223 4.569 4.350 -0.008 0.000 0.264 41 E C -0.015 176.543 176.600 -0.070 0.000 1.024 41 E CA -0.026 56.350 56.400 -0.040 0.000 0.903 41 E CB 0.873 30.555 29.700 -0.030 0.000 0.963 41 E HN 0.382 nan 8.360 nan 0.000 0.432 46 T N -0.583 113.870 114.554 -0.168 0.000 3.174 46 T HA 0.315 4.660 4.350 -0.008 0.000 0.269 46 T C 0.294 174.897 174.700 -0.161 0.000 1.017 46 T CA -0.386 61.627 62.100 -0.145 0.000 0.899 46 T CB 0.057 68.844 68.868 -0.136 0.000 1.077 46 T HN -0.039 nan 8.240 nan 0.000 0.552 47 L N 2.818 123.932 121.223 -0.182 0.000 2.499 47 L HA 0.527 4.862 4.340 -0.008 0.000 0.273 47 L C 0.745 177.588 176.870 -0.046 0.000 1.195 47 L CA 1.830 56.599 54.840 -0.117 0.000 0.882 47 L CB -0.685 41.347 42.059 -0.045 0.000 1.133 47 L HN 0.721 nan 8.230 nan 0.000 0.483 51 c N 0.101 118.675 118.600 -0.043 0.000 3.642 51 c HA 0.753 5.318 4.570 -0.008 0.000 0.305 51 c C 0.948 175.023 174.090 -0.025 0.000 1.492 51 c CA -0.010 56.300 56.329 -0.033 0.000 1.809 51 c CB -0.245 42.253 42.510 -0.020 0.000 2.639 51 c HN 2.351 nan 8.230 nan 0.000 0.672 52 G N 0.156 108.934 108.800 -0.036 0.000 2.356 52 G HA2 0.419 4.374 3.960 -0.008 0.000 0.294 52 G HA3 0.419 4.374 3.960 -0.008 0.000 0.294 52 G C -1.773 173.090 174.900 -0.061 0.000 1.423 52 G CA -0.597 44.486 45.100 -0.029 0.000 0.806 52 G HN 0.058 nan 8.290 nan 0.000 0.527 53 E N 0.396 120.565 120.200 -0.052 0.000 2.406 53 E HA 0.212 4.558 4.350 -0.008 0.000 0.258 53 E C -0.121 176.434 176.600 -0.075 0.000 1.043 53 E CA 0.297 56.611 56.400 -0.143 0.000 0.929 53 E CB -0.093 29.605 29.700 -0.003 0.000 0.969 53 E HN 0.536 nan 8.360 nan 0.000 0.462 54 F N 0.283 120.178 119.950 -0.092 0.000 3.057 54 F HA -0.213 4.309 4.527 -0.008 0.000 0.287 54 F C 0.828 176.523 175.800 -0.175 0.000 0.834 54 F CA 1.084 58.922 58.000 -0.270 0.000 1.147 54 F CB -1.653 37.021 39.000 -0.544 0.000 1.245 54 F HN 0.486 nan 8.300 nan 0.000 0.509 55 G N 0.267 109.068 108.800 0.001 0.000 2.566 55 G HA2 0.672 4.627 3.960 -0.008 0.000 0.311 55 G HA3 0.672 4.627 3.960 -0.008 0.000 0.311 55 G C -0.978 173.919 174.900 -0.006 0.000 1.322 55 G CA -0.584 44.526 45.100 0.017 0.000 0.969 55 G HN 0.317 nan 8.290 nan 0.000 0.490 56 Q N -0.118 119.688 119.800 0.009 0.000 2.433 56 Q HA 0.587 4.922 4.340 -0.008 0.000 0.279 56 Q C -0.928 175.080 176.000 0.014 0.000 1.105 56 Q CA -0.881 54.923 55.803 0.001 0.000 0.815 56 Q CB 1.765 30.505 28.738 0.004 0.000 1.403 56 Q HN 0.387 nan 8.270 nan 0.000 0.435 57 c N 2.814 121.414 118.600 -0.000 0.000 2.627 57 c HA 0.490 5.055 4.570 -0.008 0.000 0.404 57 c C 0.348 174.473 174.090 0.058 0.000 1.340 57 c CA -0.355 55.980 56.329 0.011 0.000 1.758 57 c CB -2.020 40.451 42.510 -0.065 0.000 2.501 57 c HN 0.731 nan 8.230 nan 0.000 0.588 58 I N 0.127 120.767 120.570 0.117 0.000 2.892 58 I HA 0.590 4.756 4.170 -0.008 0.000 0.306 58 I C -0.429 175.818 176.117 0.216 0.000 1.078 58 I CA -0.805 60.577 61.300 0.136 0.000 1.032 58 I CB 1.188 39.239 38.000 0.084 0.000 1.229 58 I HN 0.445 nan 8.210 nan 0.000 0.435 59 E N 2.752 123.049 120.200 0.163 0.000 2.376 59 E HA 0.044 4.389 4.350 -0.008 0.000 0.266 59 E C -0.391 176.210 176.600 0.001 0.000 1.009 59 E CA -0.308 56.121 56.400 0.048 0.000 0.902 59 E CB 0.286 29.988 29.700 0.003 0.000 0.972 59 E HN 0.433 nan 8.360 nan 0.000 0.439 60 N N 4.527 123.191 118.700 -0.061 0.000 2.374 60 N HA -0.056 4.679 4.740 -0.008 0.000 0.269 60 N C -1.678 173.815 175.510 -0.028 0.000 1.310 60 N CA -1.164 51.866 53.050 -0.034 0.000 0.877 60 N CB 0.733 39.181 38.487 -0.065 0.000 1.096 60 N HN 0.272 nan 8.380 nan 0.000 0.484 61 P HA -0.078 nan 4.420 nan 0.000 0.221 61 P C -0.100 177.194 177.300 -0.011 0.000 1.145 61 P CA 1.100 64.198 63.100 -0.003 0.000 0.795 61 P CB 0.254 31.958 31.700 0.007 0.000 0.775 62 D N -0.425 119.966 120.400 -0.015 0.000 2.505 62 D HA 0.137 4.773 4.640 -0.008 0.000 0.242 62 D C -1.661 174.622 176.300 -0.030 0.000 1.136 62 D CA -2.498 51.491 54.000 -0.017 0.000 0.954 62 D CB 0.547 41.342 40.800 -0.010 0.000 1.002 62 D HN -0.018 nan 8.370 nan 0.000 0.512 63 P HA -0.073 nan 4.420 nan 0.000 0.223 63 P C 0.973 178.247 177.300 -0.044 0.000 1.144 63 P CA 0.580 63.649 63.100 -0.051 0.000 0.783 63 P CB 0.227 31.899 31.700 -0.046 0.000 0.771 64 A N -1.229 121.573 122.820 -0.030 0.000 2.167 64 A HA -0.065 4.250 4.320 -0.008 0.000 0.214 64 A C 1.426 178.996 177.584 -0.023 0.000 1.151 64 A CA 0.530 52.553 52.037 -0.024 0.000 0.735 64 A CB -0.667 18.324 19.000 -0.016 0.000 0.802 64 A HN 0.135 nan 8.150 nan 0.000 0.467 65 Q N -0.673 119.112 119.800 -0.025 0.000 2.454 65 Q HA 0.080 4.415 4.340 -0.008 0.000 0.247 65 Q C 1.363 177.348 176.000 -0.024 0.000 1.028 65 Q CA 0.251 56.042 55.803 -0.020 0.000 0.910 65 Q CB 1.077 29.804 28.738 -0.019 0.000 1.276 65 Q HN 0.166 nan 8.270 nan 0.000 0.489 66 V N 2.076 121.982 119.914 -0.014 0.000 2.427 66 V HA -0.173 3.942 4.120 -0.008 0.000 0.248 66 V C 0.129 176.215 176.094 -0.013 0.000 1.051 66 V CA 1.357 63.651 62.300 -0.011 0.000 1.048 66 V CB -0.061 31.761 31.823 -0.002 0.000 0.666 66 V HN 0.617 nan 8.190 nan 0.000 0.456 67 N N 0.640 119.335 118.700 -0.009 0.000 2.442 67 N HA 0.227 4.962 4.740 -0.008 0.000 0.265 67 N C 0.652 176.126 175.510 -0.061 0.000 1.138 67 N CA 0.209 53.257 53.050 -0.004 0.000 0.956 67 N CB 1.110 39.611 38.487 0.023 0.000 1.067 67 N HN 0.348 nan 8.380 nan 0.000 0.474 68 M N 1.212 120.741 119.600 -0.118 0.000 2.394 68 M HA -0.041 4.434 4.480 -0.008 0.000 0.264 68 M C -0.305 175.639 176.300 -0.594 0.000 1.073 68 M CA 1.353 56.432 55.300 -0.368 0.000 1.111 68 M CB 0.051 32.361 32.600 -0.484 0.000 1.401 68 M HN 0.461 nan 8.290 nan 0.000 0.448 72 G N 3.555 112.384 108.800 0.049 0.000 2.367 72 G HA2 0.553 4.509 3.960 -0.008 0.000 0.314 72 G HA3 0.553 4.509 3.960 -0.008 0.000 0.314 72 G C 0.172 175.105 174.900 0.055 0.000 1.130 72 G CA -0.233 44.898 45.100 0.051 0.000 0.864 72 G HN 1.059 nan 8.290 nan 0.000 0.486 73 c N 2.093 120.733 118.600 0.068 0.000 2.642 73 c HA 0.196 4.762 4.570 -0.008 0.000 0.420 73 c C 1.474 175.622 174.090 0.096 0.000 1.349 73 c CA -0.736 55.649 56.329 0.093 0.000 1.821 73 c CB -1.355 41.227 42.510 0.120 0.000 2.637 73 c HN 0.636 nan 8.230 nan 0.000 0.605 74 I N 0.644 121.263 120.570 0.083 0.000 3.194 74 I HA 0.237 4.402 4.170 -0.008 0.000 0.283 74 I C 0.569 176.792 176.117 0.176 0.000 1.199 74 I CA -0.336 61.017 61.300 0.089 0.000 1.328 74 I CB 0.290 38.310 38.000 0.034 0.000 1.404 74 I HN 0.631 nan 8.210 nan 0.000 0.618 75 E N 1.561 121.854 120.200 0.155 0.000 2.442 75 E HA 0.202 4.548 4.350 -0.008 0.000 0.262 75 E C 0.978 177.724 176.600 0.243 0.000 1.004 75 E CA 0.984 57.478 56.400 0.156 0.000 0.928 75 E CB 0.355 30.119 29.700 0.106 0.000 0.937 75 E HN 1.007 nan 8.360 nan 0.000 0.446 76 G N 2.962 111.836 108.800 0.122 0.000 2.176 76 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.253 76 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.253 76 G C -0.605 174.136 174.900 -0.264 0.000 0.979 76 G CA 0.392 45.471 45.100 -0.035 0.000 0.641 76 G HN 0.522 nan 8.290 nan 0.000 0.530 77 Y N -0.197 120.065 120.300 -0.063 0.000 2.512 77 Y HA 0.681 5.226 4.550 -0.008 0.000 0.348 77 Y C 0.456 176.324 175.900 -0.053 0.000 0.990 77 Y CA -0.526 57.520 58.100 -0.090 0.000 1.033 77 Y CB 2.487 40.897 38.460 -0.083 0.000 1.259 77 Y HN 0.125 nan 8.280 nan 0.000 0.461 78 T N 2.379 116.970 114.554 0.063 0.000 2.896 78 T HA 0.422 4.768 4.350 -0.008 0.000 0.297 78 T C -0.808 173.908 174.700 0.026 0.000 1.108 78 T CA -0.753 61.361 62.100 0.022 0.000 1.004 78 T CB 2.010 70.850 68.868 -0.047 0.000 1.159 78 T HN 0.418 nan 8.240 nan 0.000 0.499 82 D N 1.200 121.616 120.400 0.026 0.000 2.643 82 D HA 0.236 4.872 4.640 -0.008 0.000 0.244 82 D C -0.888 175.437 176.300 0.041 0.000 1.257 82 D CA 0.435 54.453 54.000 0.030 0.000 0.831 82 D CB 1.125 41.941 40.800 0.026 0.000 1.043 82 D HN 0.023 nan 8.370 nan 0.000 0.488 83 T N 0.340 114.923 114.554 0.049 0.000 3.032 83 T HA 0.187 4.533 4.350 -0.008 0.000 0.312 83 T C -0.202 174.552 174.700 0.091 0.000 1.078 83 T CA -0.434 61.711 62.100 0.075 0.000 1.028 83 T CB 1.824 70.737 68.868 0.077 0.000 1.091 83 T HN 0.050 nan 8.240 nan 0.000 0.457 84 c N 3.908 122.589 118.600 0.135 0.000 2.576 84 c HA 0.623 5.189 4.570 -0.008 0.000 0.401 84 c C 0.868 175.077 174.090 0.197 0.000 1.314 84 c CA -0.743 55.685 56.329 0.166 0.000 1.855 84 c CB -1.445 41.186 42.510 0.201 0.000 2.537 84 c HN 0.736 nan 8.230 nan 0.000 0.578 85 V N 2.826 122.814 119.914 0.124 0.000 3.001 85 V HA 0.635 4.751 4.120 -0.008 0.000 0.314 85 V C -0.283 175.746 176.094 -0.109 0.000 1.099 85 V CA -1.121 61.200 62.300 0.034 0.000 0.989 85 V CB 1.159 32.959 31.823 -0.038 0.000 1.040 85 V HN 0.711 nan 8.190 nan 0.000 0.434 86 L N 2.206 123.203 121.223 -0.376 0.000 2.593 86 L HA 0.031 4.367 4.340 -0.008 0.000 0.287 86 L C 1.508 178.134 176.870 -0.406 0.000 1.243 86 L CA 0.306 54.731 54.840 -0.692 0.000 0.890 86 L CB -0.047 41.666 42.059 -0.578 0.000 1.134 86 L HN 0.784 nan 8.230 nan 0.000 0.502 87 D N 1.568 121.732 120.400 -0.393 0.000 2.126 87 D HA -0.183 4.452 4.640 -0.008 0.000 0.190 87 D C 1.994 178.159 176.300 -0.225 0.000 1.001 87 D CA 1.884 55.735 54.000 -0.247 0.000 0.841 87 D CB -0.118 40.563 40.800 -0.198 0.000 0.949 87 D HN 0.563 nan 8.370 nan 0.000 0.446 88 V N -1.314 118.463 119.914 -0.228 0.000 3.078 88 V HA -0.098 4.017 4.120 -0.008 0.000 0.265 88 V C 1.818 177.813 176.094 -0.166 0.000 1.122 88 V CA 0.922 63.116 62.300 -0.177 0.000 1.141 88 V CB -0.876 30.837 31.823 -0.184 0.000 0.735 88 V HN 0.141 nan 8.190 nan 0.000 0.498 89 c N 0.136 118.615 118.600 -0.201 0.000 2.780 89 c HA 0.287 4.852 4.570 -0.008 0.000 0.287 89 c C 2.314 176.293 174.090 -0.186 0.000 1.288 89 c CA -0.050 56.176 56.329 -0.171 0.000 1.713 89 c CB -1.034 41.368 42.510 -0.179 0.000 1.955 89 c HN 0.602 nan 8.230 nan 0.000 0.613 90 Q N 0.133 119.758 119.800 -0.291 0.000 2.135 90 Q HA -0.133 4.203 4.340 -0.008 0.000 0.204 90 Q C -0.039 175.701 176.000 -0.433 0.000 0.981 90 Q CA 1.733 57.267 55.803 -0.449 0.000 0.856 90 Q CB 0.031 28.311 28.738 -0.764 0.000 0.902 90 Q HN 0.743 nan 8.270 nan 0.000 0.425 94 c N 2.022 120.607 118.600 -0.025 0.000 2.791 94 c HA 0.676 5.242 4.570 -0.008 0.000 0.270 94 c C 1.279 175.354 174.090 -0.024 0.000 1.257 94 c CA 0.773 57.083 56.329 -0.032 0.000 1.699 94 c CB -1.501 40.980 42.510 -0.048 0.000 1.904 94 c HN 0.927 nan 8.230 nan 0.000 0.603 95 G N 0.950 109.740 108.800 -0.016 0.000 2.712 95 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.683 95 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.683 95 G C 0.041 174.935 174.900 -0.010 0.000 1.320 95 G CA -0.209 44.884 45.100 -0.012 0.000 0.847 95 G HN 0.403 nan 8.290 nan 0.000 0.553 96 E N -0.361 119.835 120.200 -0.007 0.000 2.358 96 E HA 0.108 4.453 4.350 -0.008 0.000 0.195 96 E C 2.065 178.662 176.600 -0.005 0.000 1.010 96 E CA 1.018 57.415 56.400 -0.004 0.000 0.856 96 E CB 0.080 29.778 29.700 -0.003 0.000 0.795 96 E HN 0.294 nan 8.360 nan 0.000 0.504 97 S N 0.141 115.835 115.700 -0.009 0.000 2.582 97 S HA 0.236 4.701 4.470 -0.008 0.000 0.234 97 S C 0.251 174.845 174.600 -0.011 0.000 0.961 97 S CA -0.092 58.101 58.200 -0.011 0.000 0.953 97 S CB 1.035 64.225 63.200 -0.017 0.000 0.800 97 S HN 0.250 nan 8.310 nan 0.000 0.471 98 G N 1.444 110.238 108.800 -0.011 0.000 2.612 98 G HA2 0.638 4.594 3.960 -0.008 0.000 0.298 98 G HA3 0.638 4.594 3.960 -0.008 0.000 0.298 98 G C -1.459 173.430 174.900 -0.019 0.000 1.336 98 G CA -0.815 44.275 45.100 -0.017 0.000 0.953 98 G HN 0.290 nan 8.290 nan 0.000 0.482 99 E N -0.397 119.784 120.200 -0.033 0.000 2.288 99 E HA 0.463 4.808 4.350 -0.008 0.000 0.268 99 E C -0.884 175.646 176.600 -0.116 0.000 0.885 99 E CA -0.871 55.499 56.400 -0.050 0.000 0.767 99 E CB 2.077 31.770 29.700 -0.011 0.000 1.220 99 E HN 0.463 nan 8.360 nan 0.000 0.427 100 c N 3.414 121.945 118.600 -0.114 0.000 2.637 100 c HA 0.570 5.135 4.570 -0.008 0.000 0.418 100 c C 0.279 174.239 174.090 -0.217 0.000 1.319 100 c CA -0.307 55.932 56.329 -0.150 0.000 1.949 100 c CB -1.505 40.930 42.510 -0.124 0.000 2.639 100 c HN 0.703 nan 8.230 nan 0.000 0.594 101 I N 3.765 124.183 120.570 -0.254 0.000 3.074 101 I HA 0.708 4.873 4.170 -0.008 0.000 0.310 101 I C -0.885 175.076 176.117 -0.260 0.000 1.153 101 I CA -0.935 60.184 61.300 -0.303 0.000 0.993 101 I CB 1.805 39.536 38.000 -0.448 0.000 1.237 101 I HN 0.299 nan 8.210 nan 0.000 0.443 102 V N 2.485 122.243 119.914 -0.261 0.000 2.461 102 V HA 0.361 4.477 4.120 -0.008 0.000 0.275 102 V C 0.106 175.965 176.094 -0.392 0.000 1.047 102 V CA -0.067 62.032 62.300 -0.335 0.000 0.955 102 V CB 0.622 32.235 31.823 -0.350 0.000 0.988 102 V HN 0.747 nan 8.190 nan 0.000 0.471 103 E N 2.741 122.677 120.200 -0.441 0.000 2.299 103 E HA 0.534 4.880 4.350 -0.008 0.000 0.260 103 E C -1.700 174.537 176.600 -0.605 0.000 0.944 103 E CA -0.793 55.377 56.400 -0.382 0.000 0.815 103 E CB 2.266 31.863 29.700 -0.170 0.000 1.252 103 E HN 0.635 nan 8.360 nan 0.000 0.418 104 Y N 1.067 121.357 120.300 -0.016 0.000 2.842 104 Y HA 0.357 4.902 4.550 -0.009 0.000 0.334 104 Y C -0.588 175.307 175.900 -0.009 0.000 1.019 104 Y CA -0.391 57.703 58.100 -0.011 0.000 1.258 104 Y CB 0.464 38.923 38.460 -0.003 0.000 1.106 104 Y HN 0.130 nan 8.280 nan 0.000 0.545 105 L N 1.199 122.453 121.223 0.051 0.000 2.329 105 L HA 0.426 4.761 4.340 -0.008 0.000 0.279 105 L C 0.738 177.626 176.870 0.031 0.000 1.014 105 L CA -0.573 54.286 54.840 0.031 0.000 0.814 105 L CB 1.841 43.896 42.059 -0.006 0.000 1.257 105 L HN 0.562 nan 8.230 nan 0.000 0.424 106 S N 1.660 117.378 115.700 0.030 0.000 3.473 106 S HA -0.236 4.230 4.470 -0.008 0.000 0.339 106 S C 0.782 175.404 174.600 0.037 0.000 1.148 106 S CA 1.320 59.535 58.200 0.025 0.000 0.969 106 S CB -1.154 62.053 63.200 0.012 0.000 0.936 106 S HN 0.947 nan 8.310 nan 0.000 0.530 107 E N -2.757 117.479 120.200 0.061 0.000 3.673 107 E HA -0.254 4.091 4.350 -0.008 0.000 0.309 107 E C -0.255 176.397 176.600 0.087 0.000 0.819 107 E CA 1.346 57.789 56.400 0.072 0.000 1.111 107 E CB -0.871 28.854 29.700 0.040 0.000 1.561 107 E HN 0.640 nan 8.360 nan 0.000 0.450 108 I N 1.038 121.653 120.570 0.076 0.000 2.603 108 I HA 0.096 4.261 4.170 -0.008 0.000 0.300 108 I C 0.616 176.758 176.117 0.041 0.000 1.017 108 I CA -0.263 61.074 61.300 0.061 0.000 1.098 108 I CB 1.564 39.578 38.000 0.022 0.000 1.279 108 I HN -0.058 nan 8.210 nan 0.000 0.437 109 Q N 4.227 124.040 119.800 0.022 0.000 2.283 109 Q HA 0.144 4.480 4.340 -0.008 0.000 0.269 109 Q C -0.255 175.642 176.000 -0.172 0.000 1.187 109 Q CA 0.073 55.786 55.803 -0.150 0.000 0.922 109 Q CB 0.328 29.003 28.738 -0.105 0.000 1.323 109 Q HN 0.760 nan 8.270 nan 0.000 0.432 110 S N 0.954 116.527 115.700 -0.211 0.000 2.739 110 S HA 0.772 5.237 4.470 -0.008 0.000 0.306 110 S C -0.376 174.111 174.600 -0.188 0.000 1.115 110 S CA -0.976 57.131 58.200 -0.156 0.000 0.985 110 S CB 1.725 64.866 63.200 -0.097 0.000 1.133 110 S HN 0.552 nan 8.310 nan 0.000 0.541 111 A N 0.171 122.908 122.820 -0.139 0.000 2.409 111 A HA 0.700 5.016 4.320 -0.008 0.000 0.262 111 A C 0.568 178.076 177.584 -0.127 0.000 1.113 111 A CA 0.034 51.986 52.037 -0.141 0.000 0.790 111 A CB -0.503 18.436 19.000 -0.102 0.000 1.046 111 A HN 1.367 nan 8.150 nan 0.000 0.496 112 G N -0.406 108.306 108.800 -0.147 0.000 2.818 112 G HA2 0.540 4.496 3.960 -0.008 0.000 0.286 112 G HA3 0.540 4.496 3.960 -0.008 0.000 0.286 112 G C -1.116 173.705 174.900 -0.132 0.000 1.364 112 G CA -0.472 44.554 45.100 -0.124 0.000 0.938 112 G HN 0.899 nan 8.290 nan 0.000 0.490 113 c N -0.615 117.918 118.600 -0.111 0.000 2.561 113 c HA 0.883 5.449 4.570 -0.008 0.000 0.319 113 c C 0.275 174.297 174.090 -0.113 0.000 1.198 113 c CA -0.542 55.721 56.329 -0.110 0.000 1.665 113 c CB 1.301 43.768 42.510 -0.072 0.000 2.258 113 c HN 0.726 nan 8.230 nan 0.000 0.493 114 S N 0.593 116.219 115.700 -0.124 0.000 2.541 114 S HA 0.813 5.278 4.470 -0.008 0.000 0.280 114 S C -0.954 173.636 174.600 -0.018 0.000 1.112 114 S CA -0.306 57.852 58.200 -0.069 0.000 0.925 114 S CB 0.830 63.968 63.200 -0.103 0.000 1.067 114 S HN 0.892 nan 8.310 nan 0.000 0.479 115 c N 2.673 121.274 118.600 0.000 0.000 2.779 115 c HA 0.899 5.465 4.570 -0.008 0.000 0.314 115 c C 0.856 174.934 174.090 -0.020 0.000 1.231 115 c CA -0.939 55.383 56.329 -0.012 0.000 1.652 115 c CB 0.788 43.283 42.510 -0.024 0.000 2.198 115 c HN 1.095 nan 8.230 nan 0.000 0.483 116 A N 2.057 124.858 122.820 -0.031 0.000 2.561 116 A HA 0.352 4.668 4.320 -0.008 0.000 0.234 116 A C 0.270 177.795 177.584 -0.098 0.000 1.055 116 A CA 0.109 52.109 52.037 -0.062 0.000 0.756 116 A CB -0.078 18.892 19.000 -0.051 0.000 0.986 116 A HN 0.701 nan 8.150 nan 0.000 0.505 117 I N 1.889 122.354 120.570 -0.175 0.000 2.741 117 I HA 0.326 4.492 4.170 -0.008 0.000 0.288 117 I C 1.194 177.222 176.117 -0.148 0.000 1.192 117 I CA 2.077 63.233 61.300 -0.241 0.000 1.426 117 I CB -1.330 36.347 38.000 -0.537 0.000 1.367 117 I HN 1.169 nan 8.210 nan 0.000 0.563 121 P HA 0.186 nan 4.420 nan 0.000 0.265 121 P C -0.879 176.410 177.300 -0.018 0.000 1.187 121 P CA 0.407 63.493 63.100 -0.024 0.000 0.766 121 P CB 0.188 31.871 31.700 -0.028 0.000 0.820 122 N N 3.780 122.469 118.700 -0.018 0.000 2.501 122 N HA 0.199 4.935 4.740 -0.008 0.000 0.245 122 N C -1.704 173.797 175.510 -0.015 0.000 0.974 122 N CA -2.436 50.605 53.050 -0.015 0.000 0.941 122 N CB 0.743 39.221 38.487 -0.014 0.000 1.122 122 N HN 0.123 nan 8.380 nan 0.000 0.507 123 P HA -0.097 nan 4.420 nan 0.000 0.223 123 P C 0.545 177.838 177.300 -0.012 0.000 1.144 123 P CA 1.003 64.096 63.100 -0.012 0.000 0.783 123 P CB 0.481 32.175 31.700 -0.010 0.000 0.771 124 E N -0.647 119.547 120.200 -0.011 0.000 2.474 124 E HA -0.039 4.307 4.350 -0.008 0.000 0.195 124 E C 0.025 176.618 176.600 -0.011 0.000 1.039 124 E CA 0.011 56.405 56.400 -0.010 0.000 0.881 124 E CB 0.078 29.772 29.700 -0.009 0.000 0.970 124 E HN -0.085 nan 8.360 nan 0.000 0.486 125 D N 0.912 121.305 120.400 -0.012 0.000 2.861 125 D HA 0.123 4.759 4.640 -0.008 0.000 0.357 125 D C -0.957 175.334 176.300 -0.015 0.000 1.250 125 D CA -0.193 53.799 54.000 -0.013 0.000 0.802 125 D CB -0.227 40.566 40.800 -0.012 0.000 1.141 125 D HN 0.042 nan 8.370 nan 0.000 0.489 133 G N 1.707 110.503 108.800 -0.007 0.000 2.616 133 G HA2 0.607 4.562 3.960 -0.008 0.000 0.294 133 G HA3 0.607 4.562 3.960 -0.008 0.000 0.294 133 G C -1.787 173.115 174.900 0.003 0.000 1.489 133 G CA -0.882 44.218 45.100 -0.001 0.000 0.836 133 G HN 0.644 nan 8.290 nan 0.000 0.527 134 E N 0.327 120.536 120.200 0.015 0.000 2.301 134 E HA 0.551 4.897 4.350 -0.008 0.000 0.275 134 E C -0.629 176.000 176.600 0.047 0.000 1.030 134 E CA -0.406 56.013 56.400 0.032 0.000 0.852 134 E CB 1.693 31.416 29.700 0.039 0.000 1.060 134 E HN 0.242 nan 8.360 nan 0.000 0.401 135 T N 1.148 115.754 114.554 0.088 0.000 2.824 135 T HA 0.461 4.807 4.350 -0.008 0.000 0.282 135 T C -0.363 174.468 174.700 0.220 0.000 0.993 135 T CA -0.711 61.466 62.100 0.129 0.000 0.967 135 T CB 1.537 70.482 68.868 0.129 0.000 0.960 135 T HN 0.573 nan 8.240 nan 0.000 0.441 136 A N 1.391 124.276 122.820 0.109 0.000 2.371 136 A HA 0.475 4.790 4.320 -0.008 0.000 0.257 136 A C 0.772 178.298 177.584 -0.098 0.000 1.089 136 A CA -0.574 51.473 52.037 0.017 0.000 0.794 136 A CB 0.056 19.051 19.000 -0.008 0.000 1.029 136 A HN 1.029 nan 8.150 nan 0.000 0.488 137 c N 1.553 119.884 118.600 -0.448 0.000 2.629 137 c HA 0.358 4.923 4.570 -0.008 0.000 0.410 137 c C 0.987 174.948 174.090 -0.215 0.000 1.339 137 c CA 0.061 55.993 56.329 -0.661 0.000 1.810 137 c CB -0.894 41.043 42.510 -0.954 0.000 2.549 137 c HN 0.888 nan 8.230 nan 0.000 0.589 138 Q N 3.934 123.712 119.800 -0.038 0.000 2.155 138 Q HA 0.310 4.646 4.340 -0.008 0.000 0.220 138 Q C 0.154 176.237 176.000 0.138 0.000 0.819 138 Q CA -0.207 55.649 55.803 0.088 0.000 1.032 138 Q CB 0.356 29.213 28.738 0.198 0.000 1.151 138 Q HN 0.748 nan 8.270 nan 0.000 0.487 142 N N 1.671 120.333 118.700 -0.064 0.000 2.394 142 N HA -0.043 4.692 4.740 -0.008 0.000 0.282 142 N C 1.448 176.901 175.510 -0.094 0.000 1.351 142 N CA 1.062 54.069 53.050 -0.073 0.000 0.936 142 N CB 0.899 39.340 38.487 -0.077 0.000 1.274 142 N HN 0.967 nan 8.380 nan 0.000 0.489 143 T N -0.105 114.404 114.554 -0.076 0.000 3.025 143 T HA -0.101 4.245 4.350 -0.008 0.000 0.270 143 T C 0.909 175.555 174.700 -0.090 0.000 1.126 143 T CA 0.924 62.980 62.100 -0.073 0.000 1.105 143 T CB 0.105 68.942 68.868 -0.051 0.000 0.884 143 T HN 0.273 nan 8.240 nan 0.000 0.522 144 D N 2.138 122.470 120.400 -0.114 0.000 2.289 144 D HA 0.041 4.676 4.640 -0.008 0.000 0.207 144 D C 1.419 177.556 176.300 -0.271 0.000 0.966 144 D CA 0.914 54.834 54.000 -0.134 0.000 0.868 144 D CB 0.002 40.739 40.800 -0.104 0.000 0.943 144 D HN 0.781 nan 8.370 nan 0.000 0.514 145 N N -1.129 117.351 118.700 -0.366 0.000 1.997 145 N HA 0.038 4.773 4.740 -0.008 0.000 0.225 145 N C -0.458 174.815 175.510 -0.394 0.000 1.383 145 N CA -0.163 52.471 53.050 -0.694 0.000 0.770 145 N CB 0.458 38.130 38.487 -1.359 0.000 1.178 145 N HN -0.097 nan 8.380 nan 0.000 0.515 146 E N 0.023 120.093 120.200 -0.216 0.000 2.288 146 E HA 0.572 4.918 4.350 -0.008 0.000 0.268 146 E C -1.543 175.000 176.600 -0.094 0.000 0.885 146 E CA -1.172 55.149 56.400 -0.132 0.000 0.767 146 E CB 3.335 32.968 29.700 -0.112 0.000 1.220 146 E HN -0.033 nan 8.360 nan 0.000 0.427 147 V N 1.389 121.260 119.914 -0.071 0.000 2.823 147 V HA 0.366 4.482 4.120 -0.008 0.000 0.312 147 V C -0.301 175.761 176.094 -0.053 0.000 1.072 147 V CA -0.619 61.648 62.300 -0.055 0.000 0.937 147 V CB 1.748 33.551 31.823 -0.034 0.000 1.013 147 V HN 1.013 nan 8.190 nan 0.000 0.430 151 V N 3.574 123.481 119.914 -0.011 0.000 2.326 151 V HA 0.386 4.501 4.120 -0.008 0.000 0.281 151 V C 0.569 176.646 176.094 -0.029 0.000 1.015 151 V CA -0.389 61.904 62.300 -0.012 0.000 0.823 151 V CB 0.972 32.795 31.823 0.000 0.000 1.009 151 V HN 0.761 nan 8.190 nan 0.000 0.436 152 E N 3.753 123.935 120.200 -0.030 0.000 2.389 152 E HA -0.257 4.088 4.350 -0.008 0.000 0.243 152 E C 1.201 177.774 176.600 -0.044 0.000 1.154 152 E CA 0.745 57.128 56.400 -0.028 0.000 0.723 152 E CB -1.176 28.517 29.700 -0.013 0.000 1.261 152 E HN 1.449 nan 8.360 nan 0.000 0.390 153 G N -1.790 106.964 108.800 -0.077 0.000 2.175 153 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.244 153 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.244 153 G C 0.055 174.873 174.900 -0.137 0.000 0.982 153 G CA 0.019 45.058 45.100 -0.101 0.000 0.641 153 G HN 0.670 nan 8.290 nan 0.000 0.527 154 V N 0.186 120.020 119.914 -0.132 0.000 2.789 154 V HA 0.789 4.905 4.120 -0.008 0.000 0.311 154 V C -0.005 176.021 176.094 -0.114 0.000 1.073 154 V CA -1.440 60.787 62.300 -0.121 0.000 0.921 154 V CB 1.508 33.310 31.823 -0.034 0.000 1.009 154 V HN 0.233 nan 8.190 nan 0.000 0.426 158 Q N 0.889 120.612 119.800 -0.130 0.000 2.359 158 Q HA 0.456 4.791 4.340 -0.008 0.000 0.274 158 Q C -0.737 175.209 176.000 -0.090 0.000 1.074 158 Q CA -0.562 55.156 55.803 -0.142 0.000 0.810 158 Q CB 2.342 31.032 28.738 -0.081 0.000 1.342 158 Q HN 0.848 nan 8.270 nan 0.000 0.427 159 c N 2.201 120.764 118.600 -0.061 0.000 2.634 159 c HA 0.104 4.670 4.570 -0.008 0.000 0.417 159 c C 1.086 175.201 174.090 0.041 0.000 1.334 159 c CA -0.085 56.254 56.329 0.016 0.000 1.829 159 c CB -0.700 41.893 42.510 0.138 0.000 2.665 159 c HN 0.732 nan 8.230 nan 0.000 0.614 160 M N 2.069 121.693 119.600 0.040 0.000 2.163 160 M HA 0.176 4.652 4.480 -0.008 0.000 0.305 160 M C 0.796 177.224 176.300 0.214 0.000 1.166 160 M CA 0.265 55.622 55.300 0.095 0.000 1.132 160 M CB 0.355 32.990 32.600 0.059 0.000 1.413 160 M HN 0.762 nan 8.290 nan 0.000 0.478 161 E N 0.154 120.445 120.200 0.152 0.000 2.442 161 E HA 0.228 4.574 4.350 -0.008 0.000 0.262 161 E C 0.799 177.498 176.600 0.166 0.000 1.004 161 E CA 0.284 56.751 56.400 0.111 0.000 0.928 161 E CB 0.026 29.761 29.700 0.058 0.000 0.937 161 E HN 0.846 nan 8.360 nan 0.000 0.446 162 G N 2.062 110.862 108.800 -0.000 0.000 2.234 162 G HA2 -0.271 3.685 3.960 -0.008 0.000 0.235 162 G HA3 -0.271 3.685 3.960 -0.008 0.000 0.235 162 G C -0.139 174.511 174.900 -0.416 0.000 0.997 162 G CA 0.072 45.044 45.100 -0.212 0.000 0.623 162 G HN 0.480 nan 8.290 nan 0.000 0.514 163 F N 1.468 121.434 119.950 0.026 0.000 2.546 163 F HA 0.695 5.211 4.527 -0.018 0.000 0.320 163 F C 0.605 176.441 175.800 0.059 0.000 1.076 163 F CA -0.050 57.979 58.000 0.047 0.000 0.928 163 F CB 2.426 41.456 39.000 0.049 0.000 1.189 163 F HN 0.196 nan 8.300 nan 0.000 0.465 164 T N -1.020 113.680 114.554 0.243 0.000 2.893 164 T HA 0.505 4.850 4.350 -0.008 0.000 0.291 164 T C -1.081 173.771 174.700 0.253 0.000 1.028 164 T CA -0.661 61.560 62.100 0.201 0.000 0.995 164 T CB 1.575 70.519 68.868 0.127 0.000 1.051 164 T HN 0.332 nan 8.240 nan 0.000 0.470 165 F N 3.186 123.176 119.950 0.067 0.000 2.472 165 F HA 0.374 4.914 4.527 0.022 0.000 0.364 165 F C 0.518 176.340 175.800 0.037 0.000 1.090 165 F CA -1.052 56.977 58.000 0.049 0.000 1.188 165 F CB 0.132 39.153 39.000 0.034 0.000 1.105 165 F HN 0.727 nan 8.300 nan 0.000 0.536 171 V N -2.321 117.630 119.914 0.062 0.000 3.102 171 V HA 0.716 4.831 4.120 -0.008 0.000 0.312 171 V C 0.065 176.281 176.094 0.204 0.000 1.135 171 V CA -0.806 61.575 62.300 0.135 0.000 1.022 171 V CB 1.604 33.461 31.823 0.057 0.000 1.056 171 V HN 0.106 nan 8.190 nan 0.000 0.436 172 c N 2.936 121.657 118.600 0.201 0.000 2.369 172 c HA 0.625 5.190 4.570 -0.008 0.000 0.358 172 c C 0.324 174.572 174.090 0.264 0.000 1.274 172 c CA -0.564 55.912 56.329 0.245 0.000 1.935 172 c CB -0.311 42.284 42.510 0.142 0.000 2.431 172 c HN 0.802 nan 8.230 nan 0.000 0.545 173 L N 3.339 124.726 121.223 0.272 0.000 2.312 173 L HA 0.417 4.753 4.340 -0.008 0.000 0.281 173 L C 1.310 178.331 176.870 0.252 0.000 1.070 173 L CA 0.065 55.031 54.840 0.210 0.000 0.805 173 L CB 0.442 42.557 42.059 0.095 0.000 1.174 173 L HN 0.991 nan 8.230 nan 0.000 0.434 174 G N 3.743 112.652 108.800 0.183 0.000 2.996 174 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.224 174 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.224 174 G C -2.380 172.349 174.900 -0.284 0.000 1.104 174 G CA -0.806 44.325 45.100 0.051 0.000 0.874 174 G HN 0.430 nan 8.290 nan 0.000 0.508 175 P HA -0.033 nan 4.420 nan 0.000 0.266 175 P C 0.843 177.960 177.300 -0.304 0.000 1.193 175 P CA -0.085 62.640 63.100 -0.624 0.000 0.770 175 P CB 0.473 31.935 31.700 -0.397 0.000 0.836 176 H N 2.429 121.262 119.070 -0.395 0.000 2.357 176 H HA -0.102 4.451 4.556 -0.006 0.000 0.301 176 H C 0.509 175.677 175.328 -0.267 0.000 1.082 176 H CA 1.418 57.269 56.048 -0.329 0.000 1.342 176 H CB 0.140 29.642 29.762 -0.433 0.000 1.389 176 H HN 0.453 nan 8.280 nan 0.000 0.511 177 H N 0.000 119.069 119.070 -0.002 0.000 2.539 177 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 177 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 177 H CB 0.000 29.779 29.762 0.029 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496