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 3c7v_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE AAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 G N -1.340 107.457 108.800 -0.006 0.000 2.316 2 G HA2 0.605 4.562 3.960 -0.005 0.000 0.296 2 G HA3 0.605 4.562 3.960 -0.005 0.000 0.296 2 G C -0.373 174.519 174.900 -0.014 0.000 1.399 2 G CA 0.487 45.582 45.100 -0.009 0.000 0.833 2 G HN 1.780 nan 8.290 nan 0.000 0.565 3 V N -1.491 118.410 119.914 -0.022 0.000 3.489 3 V HA 0.817 4.934 4.120 -0.005 0.000 0.297 3 V C 1.078 177.144 176.094 -0.046 0.000 1.071 3 V CA -0.461 61.817 62.300 -0.035 0.000 1.074 3 V CB 1.151 32.947 31.823 -0.046 0.000 1.188 3 V HN 1.180 nan 8.190 nan 0.000 0.458 4 M N 2.931 122.497 119.600 -0.057 0.000 2.248 4 M HA 0.495 4.972 4.480 -0.005 0.000 0.337 4 M C 0.076 176.326 176.300 -0.083 0.000 1.121 4 M CA 1.077 56.353 55.300 -0.041 0.000 1.155 4 M CB 0.287 32.865 32.600 -0.037 0.000 1.514 4 M HN 1.314 nan 8.290 nan 0.000 0.452 5 T N 0.892 115.424 114.554 -0.036 0.000 2.841 5 T HA 0.657 5.004 4.350 -0.005 0.000 0.296 5 T C 0.745 175.445 174.700 -0.001 0.000 1.166 5 T CA -0.550 61.510 62.100 -0.066 0.000 1.007 5 T CB 1.033 69.872 68.868 -0.049 0.000 1.253 5 T HN 0.663 nan 8.240 nan 0.000 0.511 6 G N 0.142 108.923 108.800 -0.030 0.000 2.418 6 G HA2 0.052 4.009 3.960 -0.005 0.000 0.217 6 G HA3 0.052 4.009 3.960 -0.005 0.000 0.217 6 G C 1.671 176.633 174.900 0.103 0.000 1.158 6 G CA 1.002 46.117 45.100 0.024 0.000 0.771 6 G HN 1.184 nan 8.290 nan 0.000 0.545 7 A N 1.034 123.885 122.820 0.052 0.000 1.883 7 A HA -0.057 4.260 4.320 -0.005 0.000 0.217 7 A C 2.309 179.928 177.584 0.058 0.000 1.186 7 A CA 2.060 54.125 52.037 0.047 0.000 0.624 7 A CB -0.409 18.601 19.000 0.017 0.000 0.822 7 A HN 0.388 nan 8.150 nan 0.000 0.444 8 K N -1.676 118.762 120.400 0.062 0.000 2.097 8 K HA -0.119 4.198 4.320 -0.005 0.000 0.206 8 K C 1.760 178.420 176.600 0.099 0.000 1.049 8 K CA 1.522 57.843 56.287 0.057 0.000 0.933 8 K CB -0.332 32.203 32.500 0.059 0.000 0.717 8 K HN 0.508 nan 8.250 nan 0.000 0.442 9 F N 2.069 122.045 119.950 0.044 0.000 2.134 9 F HA -0.240 4.283 4.527 -0.006 0.000 0.299 9 F C 2.529 178.360 175.800 0.052 0.000 1.097 9 F CA 1.974 60.041 58.000 0.110 0.000 1.264 9 F CB -0.552 38.487 39.000 0.064 0.000 1.001 9 F HN 0.072 nan 8.300 nan 0.000 0.479 10 T N -2.095 112.533 114.554 0.124 0.000 2.867 10 T HA -0.176 4.171 4.350 -0.005 0.000 0.268 10 T C 1.760 176.420 174.700 -0.067 0.000 1.057 10 T CA 1.417 63.533 62.100 0.026 0.000 1.136 10 T CB -0.538 68.384 68.868 0.090 0.000 0.874 10 T HN 0.472 nan 8.240 nan 0.000 0.466 11 Q N 0.261 120.022 119.800 -0.065 0.000 2.123 11 Q HA 0.225 4.562 4.340 -0.005 0.000 0.199 11 Q C 0.564 176.464 176.000 -0.167 0.000 0.966 11 Q CA 0.461 56.211 55.803 -0.088 0.000 0.845 11 Q CB -0.177 28.523 28.738 -0.063 0.000 0.907 11 Q HN 0.565 nan 8.270 nan 0.000 0.439 12 I N 2.064 122.473 120.570 -0.268 0.000 2.533 12 I HA -0.064 4.103 4.170 -0.005 0.000 0.284 12 I C 0.096 175.957 176.117 -0.426 0.000 1.109 12 I CA 0.427 61.473 61.300 -0.423 0.000 1.412 12 I CB 0.505 38.059 38.000 -0.742 0.000 1.396 12 I HN 0.145 nan 8.210 nan 0.000 0.543 13 Q N 5.549 125.144 119.800 -0.341 0.000 2.387 13 Q HA 0.464 4.802 4.340 -0.005 0.000 0.273 13 Q C -1.005 174.835 176.000 -0.267 0.000 1.089 13 Q CA -0.994 54.656 55.803 -0.256 0.000 0.824 13 Q CB 2.219 30.915 28.738 -0.071 0.000 1.367 13 Q HN 0.338 nan 8.270 nan 0.000 0.443 14 F N 0.514 120.418 119.950 -0.077 0.000 2.602 14 F HA 0.184 4.708 4.527 -0.004 0.000 0.367 14 F C 1.594 177.315 175.800 -0.131 0.000 1.126 14 F CA 1.936 59.857 58.000 -0.132 0.000 1.321 14 F CB 0.299 39.336 39.000 0.062 0.000 1.094 14 F HN 0.929 nan 8.300 nan 0.000 0.594 15 G N 2.038 110.734 108.800 -0.173 0.000 2.232 15 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.226 15 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.226 15 G C 0.233 175.135 174.900 0.005 0.000 0.996 15 G CA -0.280 44.826 45.100 0.009 0.000 0.626 15 G HN 0.472 nan 8.290 nan 0.000 0.509 16 M N 2.043 121.607 119.600 -0.060 0.000 2.226 16 M HA 0.434 4.911 4.480 -0.005 0.000 0.324 16 M C 1.517 177.857 176.300 0.067 0.000 1.112 16 M CA 0.661 55.943 55.300 -0.032 0.000 1.176 16 M CB 0.652 33.183 32.600 -0.114 0.000 1.430 16 M HN 0.459 nan 8.290 nan 0.000 0.462 17 T N -1.240 113.368 114.554 0.089 0.000 2.824 17 T HA 0.332 4.679 4.350 -0.005 0.000 0.277 17 T C 0.980 175.795 174.700 0.191 0.000 0.975 17 T CA -0.627 61.557 62.100 0.141 0.000 0.966 17 T CB 0.987 69.882 68.868 0.045 0.000 1.054 17 T HN 0.655 nan 8.240 nan 0.000 0.533 18 R N -0.166 120.340 120.500 0.009 0.000 2.073 18 R HA -0.113 4.224 4.340 -0.005 0.000 0.234 18 R C 2.632 178.907 176.300 -0.040 0.000 1.134 18 R CA 1.547 57.552 56.100 -0.160 0.000 0.952 18 R CB -0.478 29.565 30.300 -0.429 0.000 0.850 18 R HN 0.643 nan 8.270 nan 0.000 0.433 19 Q N 1.102 120.875 119.800 -0.045 0.000 2.124 19 Q HA -0.179 4.158 4.340 -0.005 0.000 0.202 19 Q C 1.838 177.822 176.000 -0.026 0.000 0.977 19 Q CA 1.729 57.513 55.803 -0.032 0.000 0.850 19 Q CB 0.003 28.724 28.738 -0.028 0.000 0.901 19 Q HN 0.377 nan 8.270 nan 0.000 0.429 20 Q N -1.149 118.638 119.800 -0.022 0.000 2.119 20 Q HA -0.091 4.246 4.340 -0.005 0.000 0.201 20 Q C 2.071 178.020 176.000 -0.084 0.000 0.972 20 Q CA 1.469 57.244 55.803 -0.046 0.000 0.847 20 Q CB 0.073 28.783 28.738 -0.047 0.000 0.903 20 Q HN 0.256 nan 8.270 nan 0.000 0.433 21 V N 1.164 121.028 119.914 -0.083 0.000 2.295 21 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 21 V C 2.188 178.226 176.094 -0.093 0.000 1.049 21 V CA 1.576 63.772 62.300 -0.174 0.000 1.024 21 V CB -0.491 31.277 31.823 -0.092 0.000 0.648 21 V HN 0.347 nan 8.190 nan 0.000 0.447 22 L N -0.302 120.905 121.223 -0.027 0.000 2.017 22 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 22 L C 2.435 179.294 176.870 -0.019 0.000 1.073 22 L CA 1.661 56.498 54.840 -0.006 0.000 0.745 22 L CB -0.865 41.192 42.059 -0.002 0.000 0.894 22 L HN 0.333 nan 8.230 nan 0.000 0.432 23 D N 0.211 120.593 120.400 -0.030 0.000 2.123 23 D HA -0.186 4.451 4.640 -0.005 0.000 0.196 23 D C 2.204 178.483 176.300 -0.034 0.000 0.992 23 D CA 1.259 55.242 54.000 -0.029 0.000 0.833 23 D CB -0.033 40.748 40.800 -0.031 0.000 0.954 23 D HN 0.183 nan 8.370 nan 0.000 0.455 24 I N 1.010 121.546 120.570 -0.055 0.000 2.193 24 I HA -0.123 4.045 4.170 -0.005 0.000 0.240 24 I C 2.477 178.573 176.117 -0.034 0.000 1.084 24 I CA 0.712 61.977 61.300 -0.059 0.000 1.365 24 I CB -1.397 36.539 38.000 -0.106 0.000 1.064 24 I HN -0.115 nan 8.210 nan 0.000 0.410 25 A N 0.018 122.822 122.820 -0.027 0.000 2.015 25 A HA 0.239 4.556 4.320 -0.005 0.000 0.219 25 A C 1.411 179.005 177.584 0.016 0.000 1.163 25 A CA 1.112 53.162 52.037 0.023 0.000 0.646 25 A CB -0.795 18.256 19.000 0.084 0.000 0.806 25 A HN 0.670 nan 8.150 nan 0.000 0.448 26 G N -2.026 106.778 108.800 0.006 0.000 3.391 26 G HA2 0.263 4.220 3.960 -0.005 0.000 0.683 26 G HA3 0.263 4.220 3.960 -0.005 0.000 0.683 26 G C 0.641 175.549 174.900 0.013 0.000 1.071 26 G CA 0.185 45.288 45.100 0.005 0.000 0.904 26 G HN 1.337 nan 8.290 nan 0.000 0.452 27 A N 2.028 124.855 122.820 0.011 0.000 1.986 27 A HA -0.096 4.221 4.320 -0.005 0.000 0.220 27 A C 2.291 179.887 177.584 0.020 0.000 1.171 27 A CA 2.257 54.304 52.037 0.017 0.000 0.640 27 A CB -0.201 18.806 19.000 0.011 0.000 0.811 27 A HN 1.458 nan 8.150 nan 0.000 0.451 28 E N 0.191 120.399 120.200 0.014 0.000 2.265 28 E HA -0.195 4.152 4.350 -0.005 0.000 0.196 28 E C 0.634 177.244 176.600 0.016 0.000 0.996 28 E CA 1.329 57.738 56.400 0.015 0.000 0.832 28 E CB -0.557 29.148 29.700 0.010 0.000 0.756 28 E HN 0.647 nan 8.360 nan 0.000 0.491 29 N N 0.086 118.794 118.700 0.013 0.000 2.299 29 N HA 0.068 4.805 4.740 -0.005 0.000 0.187 29 N C 0.004 175.516 175.510 0.003 0.000 1.099 29 N CA 0.269 53.320 53.050 0.003 0.000 0.867 29 N CB 0.284 38.767 38.487 -0.007 0.000 0.974 29 N HN 0.166 nan 8.380 nan 0.000 0.477 30 c N 0.973 119.588 118.600 0.025 0.000 2.486 30 c HA 0.651 5.218 4.570 -0.005 0.000 0.348 30 c C 0.323 174.450 174.090 0.062 0.000 1.203 30 c CA -0.931 55.420 56.329 0.037 0.000 1.911 30 c CB 1.700 44.249 42.510 0.066 0.000 2.340 30 c HN 0.411 nan 8.230 nan 0.000 0.511 31 E N -0.332 119.917 120.200 0.082 0.000 2.433 31 E HA 0.743 5.090 4.350 -0.005 0.000 0.278 31 E C -1.335 175.346 176.600 0.134 0.000 0.976 31 E CA -0.422 56.047 56.400 0.116 0.000 0.793 31 E CB 2.036 31.837 29.700 0.168 0.000 1.311 31 E HN 0.566 nan 8.360 nan 0.000 0.460 32 T N -0.663 113.980 114.554 0.148 0.000 2.787 32 T HA 0.659 5.006 4.350 -0.005 0.000 0.297 32 T C -0.076 174.719 174.700 0.158 0.000 1.221 32 T CA 0.607 62.804 62.100 0.161 0.000 1.006 32 T CB 1.125 70.051 68.868 0.096 0.000 1.328 32 T HN 1.417 nan 8.240 nan 0.000 0.509 33 G N 0.324 109.211 108.800 0.145 0.000 2.693 33 G HA2 0.339 4.296 3.960 -0.005 0.000 0.226 33 G HA3 0.339 4.296 3.960 -0.005 0.000 0.226 33 G C 0.911 175.864 174.900 0.088 0.000 1.354 33 G CA 0.400 45.556 45.100 0.093 0.000 0.873 33 G HN 2.359 nan 8.290 nan 0.000 0.562 34 G N -1.304 107.511 108.800 0.024 0.000 2.611 34 G HA2 0.016 3.974 3.960 -0.005 0.000 0.301 34 G HA3 0.016 3.974 3.960 -0.005 0.000 0.301 34 G C 1.695 176.524 174.900 -0.119 0.000 1.233 34 G CA 2.474 47.553 45.100 -0.035 0.000 0.993 34 G HN 2.526 nan 8.290 nan 0.000 0.553 35 S N -0.197 115.334 115.700 -0.283 0.000 2.555 35 S HA 0.234 4.701 4.470 -0.005 0.000 0.230 35 S C 1.569 175.784 174.600 -0.641 0.000 0.978 35 S CA 1.671 59.573 58.200 -0.497 0.000 0.934 35 S CB -0.135 62.669 63.200 -0.660 0.000 0.766 35 S HN 0.527 nan 8.310 nan 0.000 0.533 36 F N 1.935 121.843 119.950 -0.070 0.000 2.695 36 F HA 0.404 4.928 4.527 -0.005 0.000 0.303 36 F C 1.939 177.742 175.800 0.004 0.000 1.091 36 F CA -0.106 57.867 58.000 -0.045 0.000 1.300 36 F CB -0.151 38.834 39.000 -0.025 0.000 1.071 36 F HN 0.386 nan 8.300 nan 0.000 0.578 37 G N 1.999 110.857 108.800 0.098 0.000 2.611 37 G HA2 -0.446 3.511 3.960 -0.005 0.000 0.301 37 G HA3 -0.446 3.511 3.960 -0.005 0.000 0.301 37 G C 0.564 175.535 174.900 0.118 0.000 1.233 37 G CA 0.802 45.951 45.100 0.082 0.000 0.993 37 G HN 0.415 nan 8.290 nan 0.000 0.553 38 D N 0.590 121.061 120.400 0.119 0.000 2.340 38 D HA 0.375 5.012 4.640 -0.005 0.000 0.217 38 D C 1.149 177.560 176.300 0.185 0.000 1.081 38 D CA 0.723 54.790 54.000 0.111 0.000 0.842 38 D CB 0.059 40.908 40.800 0.081 0.000 0.934 38 D HN 0.396 nan 8.370 nan 0.000 0.511 39 S N 0.102 115.952 115.700 0.251 0.000 2.614 39 S HA 0.352 4.819 4.470 -0.005 0.000 0.265 39 S C 0.189 174.972 174.600 0.304 0.000 1.303 39 S CA -0.522 57.883 58.200 0.341 0.000 1.000 39 S CB 0.748 64.114 63.200 0.277 0.000 0.935 39 S HN 0.129 nan 8.310 nan 0.000 0.551 40 I N 2.377 123.175 120.570 0.381 0.000 2.362 40 I HA 0.273 4.440 4.170 -0.005 0.000 0.289 40 I C -0.278 175.941 176.117 0.169 0.000 0.994 40 I CA -0.311 61.163 61.300 0.290 0.000 1.158 40 I CB 0.962 39.207 38.000 0.408 0.000 1.315 40 I HN 0.647 nan 8.210 nan 0.000 0.451 41 H N 5.404 124.382 119.070 -0.152 0.000 2.511 41 H HA 0.561 5.114 4.556 -0.005 0.000 0.328 41 H C -1.200 174.035 175.328 -0.155 0.000 1.044 41 H CA -0.192 55.613 56.048 -0.406 0.000 1.212 41 H CB 1.237 30.253 29.762 -1.243 0.000 1.428 41 H HN 0.621 nan 8.280 nan 0.000 0.483 42 c N 5.885 124.233 118.600 -0.420 0.000 2.408 42 c HA 0.526 5.093 4.570 -0.005 0.000 0.321 42 c C -0.072 173.831 174.090 -0.313 0.000 1.245 42 c CA -0.983 55.213 56.329 -0.221 0.000 1.523 42 c CB 0.772 43.291 42.510 0.015 0.000 2.178 42 c HN 0.847 nan 8.230 nan 0.000 0.488 43 R N 1.298 121.676 120.500 -0.205 0.000 2.349 43 R HA 0.601 4.938 4.340 -0.005 0.000 0.299 43 R C 0.707 176.927 176.300 -0.133 0.000 1.027 43 R CA -0.052 55.943 56.100 -0.176 0.000 0.958 43 R CB 1.187 31.412 30.300 -0.126 0.000 1.047 43 R HN 0.931 nan 8.270 nan 0.000 0.468 44 G N 0.592 109.296 108.800 -0.160 0.000 2.782 44 G HA2 0.143 4.100 3.960 -0.005 0.000 0.201 44 G HA3 0.143 4.100 3.960 -0.005 0.000 0.201 44 G C -0.456 174.379 174.900 -0.107 0.000 1.374 44 G CA -0.678 44.313 45.100 -0.182 0.000 1.039 44 G HN 0.794 nan 8.290 nan 0.000 0.576 45 H N -1.167 117.833 119.070 -0.117 0.000 2.671 45 H HA 0.540 5.093 4.556 -0.005 0.000 0.372 45 H C 0.569 175.806 175.328 -0.151 0.000 1.227 45 H CA -0.550 55.429 56.048 -0.114 0.000 1.426 45 H CB 0.563 30.270 29.762 -0.093 0.000 1.480 45 H HN 0.517 nan 8.280 nan 0.000 0.611 46 A N 1.140 123.963 122.820 0.005 0.000 2.561 46 A HA 0.434 4.751 4.320 -0.005 0.000 0.234 46 A C 0.108 177.586 177.584 -0.176 0.000 1.055 46 A CA 0.376 52.354 52.037 -0.097 0.000 0.756 46 A CB -0.583 18.363 19.000 -0.091 0.000 0.986 46 A HN 1.021 nan 8.150 nan 0.000 0.505 47 A N 2.069 124.790 122.820 -0.165 0.000 2.491 47 A HA 0.715 5.032 4.320 -0.005 0.000 0.293 47 A C 0.726 178.165 177.584 -0.242 0.000 1.047 47 A CA 0.417 52.317 52.037 -0.229 0.000 0.735 47 A CB 0.351 19.232 19.000 -0.199 0.000 1.281 47 A HN 2.881 nan 8.150 nan 0.000 0.398 48 G N 1.943 110.553 108.800 -0.317 0.000 2.622 48 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.307 48 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.307 48 G C 0.577 175.428 174.900 -0.082 0.000 1.226 48 G CA 1.361 46.241 45.100 -0.366 0.000 0.997 48 G HN 1.297 nan 8.290 nan 0.000 0.551 49 D N -1.373 119.022 120.400 -0.009 0.000 2.340 49 D HA 0.391 5.029 4.640 -0.005 0.000 0.217 49 D C 0.717 177.104 176.300 0.146 0.000 1.081 49 D CA 0.776 54.824 54.000 0.079 0.000 0.842 49 D CB 0.165 41.031 40.800 0.111 0.000 0.934 49 D HN 0.405 nan 8.370 nan 0.000 0.511 50 Y N 0.244 120.514 120.300 -0.051 0.000 2.264 50 Y HA 0.692 5.239 4.550 -0.005 0.000 0.090 50 Y C -1.306 174.596 175.900 0.003 0.000 1.174 50 Y CA 0.197 58.291 58.100 -0.010 0.000 1.723 50 Y CB 0.418 38.882 38.460 0.007 0.000 1.091 50 Y HN -0.167 nan 8.280 nan 0.000 0.216 51 A N 0.086 122.644 122.820 -0.437 0.000 2.569 51 A HA 0.682 4.999 4.320 -0.005 0.000 0.292 51 A C -1.493 175.966 177.584 -0.208 0.000 1.032 51 A CA -0.449 51.349 52.037 -0.398 0.000 0.669 51 A CB -0.190 18.466 19.000 -0.573 0.000 1.290 51 A HN 1.164 nan 8.150 nan 0.000 0.422 52 A N 0.155 122.928 122.820 -0.078 0.000 2.466 52 A HA 0.654 4.971 4.320 -0.005 0.000 0.238 52 A C -0.206 177.309 177.584 -0.115 0.000 1.074 52 A CA 1.149 53.113 52.037 -0.121 0.000 0.774 52 A CB -0.231 18.643 19.000 -0.209 0.000 1.015 52 A HN 2.170 nan 8.150 nan 0.000 0.498 53 Y N -2.587 117.600 120.300 -0.187 0.000 2.713 53 Y HA 0.707 5.254 4.550 -0.004 0.000 0.335 53 Y C -0.592 175.174 175.900 -0.223 0.000 1.222 53 Y CA -0.878 57.081 58.100 -0.235 0.000 1.061 53 Y CB 0.634 39.011 38.460 -0.139 0.000 1.314 53 Y HN 1.202 nan 8.280 nan 0.000 0.453 54 A N 0.745 123.490 122.820 -0.126 0.000 2.498 54 A HA 0.870 5.187 4.320 -0.005 0.000 0.298 54 A C -1.353 176.089 177.584 -0.238 0.000 1.075 54 A CA -0.780 51.119 52.037 -0.230 0.000 0.714 54 A CB 1.777 20.651 19.000 -0.210 0.000 1.299 54 A HN 0.829 nan 8.150 nan 0.000 0.407 55 T N 1.497 115.863 114.554 -0.313 0.000 2.928 55 T HA 0.593 4.940 4.350 -0.005 0.000 0.296 55 T C -1.437 172.974 174.700 -0.482 0.000 1.000 55 T CA 0.030 61.997 62.100 -0.222 0.000 0.989 55 T CB 0.322 69.270 68.868 0.135 0.000 1.005 55 T HN 0.341 nan 8.240 nan 0.000 0.442 56 F N 1.727 121.724 119.950 0.078 0.000 2.426 56 F HA 0.649 5.173 4.527 -0.006 0.000 0.348 56 F C 0.951 176.693 175.800 -0.097 0.000 1.124 56 F CA -0.859 57.094 58.000 -0.080 0.000 1.008 56 F CB 1.531 40.432 39.000 -0.164 0.000 1.139 56 F HN 0.657 nan 8.300 nan 0.000 0.452 57 G N 2.370 111.150 108.800 -0.033 0.000 2.410 57 G HA2 0.629 4.587 3.960 -0.005 0.000 0.330 57 G HA3 0.629 4.587 3.960 -0.005 0.000 0.330 57 G C -1.552 173.198 174.900 -0.250 0.000 1.142 57 G CA -0.349 44.750 45.100 -0.001 0.000 0.902 57 G HN 0.354 nan 8.290 nan 0.000 0.491 58 F N -0.411 119.607 119.950 0.113 0.000 2.538 58 F HA 0.335 4.860 4.527 -0.004 0.000 0.325 58 F C 1.952 177.822 175.800 0.115 0.000 1.066 58 F CA -0.437 57.619 58.000 0.093 0.000 0.946 58 F CB 2.083 41.123 39.000 0.067 0.000 1.199 58 F HN 0.587 nan 8.300 nan 0.000 0.473 59 T N -2.217 112.496 114.554 0.265 0.000 2.778 59 T HA -0.057 4.291 4.350 -0.005 0.000 0.269 59 T C 0.591 175.415 174.700 0.207 0.000 1.050 59 T CA 1.427 63.666 62.100 0.230 0.000 1.137 59 T CB -0.447 68.546 68.868 0.209 0.000 0.860 59 T HN 0.656 nan 8.240 nan 0.000 0.468 60 S N -0.975 114.848 115.700 0.205 0.000 2.661 60 S HA 0.711 5.178 4.470 -0.005 0.000 0.268 60 S C 0.583 175.258 174.600 0.126 0.000 1.162 60 S CA -0.479 57.809 58.200 0.147 0.000 0.817 60 S CB 1.067 64.334 63.200 0.113 0.000 1.141 60 S HN 0.408 nan 8.310 nan 0.000 0.477 61 A N 0.035 122.903 122.820 0.079 0.000 2.238 61 A HA 0.698 5.015 4.320 -0.005 0.000 0.208 61 A C 1.205 178.793 177.584 0.006 0.000 1.177 61 A CA 0.486 52.546 52.037 0.040 0.000 0.804 61 A CB -1.291 17.731 19.000 0.037 0.000 0.823 61 A HN 1.585 nan 8.150 nan 0.000 0.482 62 A N -0.634 122.199 122.820 0.022 0.000 2.483 62 A HA 0.465 4.782 4.320 -0.005 0.000 0.238 62 A C 1.565 179.131 177.584 -0.030 0.000 1.070 62 A CA 0.335 52.376 52.037 0.007 0.000 0.770 62 A CB 0.068 19.086 19.000 0.030 0.000 1.008 62 A HN 1.187 nan 8.150 nan 0.000 0.497 63 A N 1.337 124.135 122.820 -0.036 0.000 2.070 63 A HA -0.085 4.233 4.320 -0.005 0.000 0.220 63 A C 1.281 178.832 177.584 -0.056 0.000 1.159 63 A CA 1.738 53.736 52.037 -0.065 0.000 0.656 63 A CB -0.332 18.641 19.000 -0.044 0.000 0.800 63 A HN 0.887 nan 8.150 nan 0.000 0.453 64 D N -0.473 119.918 120.400 -0.014 0.000 2.427 64 D HA 0.413 5.050 4.640 -0.005 0.000 0.224 64 D C 0.487 176.818 176.300 0.052 0.000 1.157 64 D CA 0.383 54.391 54.000 0.013 0.000 0.828 64 D CB -0.494 40.320 40.800 0.024 0.000 0.974 64 D HN 0.309 nan 8.370 nan 0.000 0.498 65 A N 0.728 123.581 122.820 0.056 0.000 2.406 65 A HA 0.420 4.737 4.320 -0.005 0.000 0.243 65 A C 0.376 178.124 177.584 0.274 0.000 1.082 65 A CA -0.209 51.921 52.037 0.156 0.000 0.786 65 A CB 0.614 19.721 19.000 0.179 0.000 1.029 65 A HN 0.053 nan 8.150 nan 0.000 0.495 66 K N 0.417 120.981 120.400 0.273 0.000 2.208 66 K HA 0.479 4.796 4.320 -0.005 0.000 0.247 66 K C -0.805 175.786 176.600 -0.014 0.000 0.953 66 K CA -0.964 55.426 56.287 0.171 0.000 0.837 66 K CB 1.461 33.986 32.500 0.041 0.000 1.131 66 K HN 0.331 nan 8.250 nan 0.000 0.431 67 V N 3.206 122.948 119.914 -0.287 0.000 2.493 67 V HA -0.058 4.059 4.120 -0.005 0.000 0.292 67 V C 0.722 176.613 176.094 -0.339 0.000 1.016 67 V CA 0.540 62.487 62.300 -0.589 0.000 1.097 67 V CB 0.044 31.515 31.823 -0.586 0.000 0.947 67 V HN 0.844 nan 8.190 nan 0.000 0.479 68 D N 1.854 122.197 120.400 -0.096 0.000 2.500 68 D HA 0.134 4.771 4.640 -0.005 0.000 0.217 68 D C 0.420 177.087 176.300 0.612 0.000 1.159 68 D CA 0.032 54.172 54.000 0.234 0.000 0.828 68 D CB 0.762 41.708 40.800 0.244 0.000 1.039 68 D HN 0.426 nan 8.370 nan 0.000 0.512 69 S N -0.481 115.460 115.700 0.401 0.000 2.614 69 S HA 0.539 5.006 4.470 -0.005 0.000 0.275 69 S C -1.659 173.049 174.600 0.181 0.000 1.161 69 S CA -0.784 57.658 58.200 0.404 0.000 0.969 69 S CB 0.985 64.279 63.200 0.156 0.000 1.059 69 S HN 0.060 nan 8.310 nan 0.000 0.482 70 K N 2.667 123.201 120.400 0.224 0.000 2.426 70 K HA 0.677 4.994 4.320 -0.005 0.000 0.254 70 K C -1.199 175.573 176.600 0.286 0.000 0.936 70 K CA -0.814 55.541 56.287 0.113 0.000 0.801 70 K CB 2.070 34.470 32.500 -0.167 0.000 1.139 70 K HN 0.525 nan 8.250 nan 0.000 0.424 71 S N 1.821 117.656 115.700 0.226 0.000 2.569 71 S HA 0.529 4.996 4.470 -0.005 0.000 0.280 71 S C -1.490 173.153 174.600 0.072 0.000 1.111 71 S CA -0.910 57.434 58.200 0.239 0.000 0.887 71 S CB 2.061 65.383 63.200 0.204 0.000 1.095 71 S HN 0.666 nan 8.310 nan 0.000 0.476 72 Q N 0.059 119.806 119.800 -0.089 0.000 2.594 72 Q HA 0.613 4.950 4.340 -0.005 0.000 0.278 72 Q C -2.042 173.626 176.000 -0.554 0.000 0.961 72 Q CA -0.679 54.797 55.803 -0.545 0.000 0.844 72 Q CB 0.939 29.054 28.738 -1.038 0.000 1.475 72 Q HN 0.528 nan 8.270 nan 0.000 0.389 73 E N 0.952 120.618 120.200 -0.890 0.000 2.256 73 E HA 0.438 4.785 4.350 -0.005 0.000 0.268 73 E C -1.050 175.292 176.600 -0.430 0.000 0.877 73 E CA -0.902 55.127 56.400 -0.618 0.000 0.757 73 E CB 1.525 30.893 29.700 -0.554 0.000 1.183 73 E HN 0.736 nan 8.360 nan 0.000 0.418 74 K N 1.052 121.353 120.400 -0.164 0.000 3.341 74 K HA -0.228 4.089 4.320 -0.005 0.000 0.305 74 K C 0.755 177.307 176.600 -0.082 0.000 1.270 74 K CA 0.519 56.798 56.287 -0.014 0.000 0.897 74 K CB -1.175 31.272 32.500 -0.089 0.000 1.264 74 K HN 0.538 nan 8.250 nan 0.000 0.468 75 L N -0.062 121.028 121.223 -0.220 0.000 2.286 75 L HA 0.163 4.500 4.340 -0.005 0.000 0.203 75 L C 0.947 177.712 176.870 -0.175 0.000 1.068 75 L CA 0.296 54.994 54.840 -0.237 0.000 0.811 75 L CB 0.109 41.973 42.059 -0.324 0.000 0.989 75 L HN 0.084 nan 8.230 nan 0.000 0.467 76 L N 0.647 121.731 121.223 -0.231 0.000 2.292 76 L HA 0.523 4.860 4.340 -0.005 0.000 0.284 76 L C 0.012 176.634 176.870 -0.413 0.000 1.065 76 L CA -0.457 54.244 54.840 -0.232 0.000 0.806 76 L CB 1.374 43.305 42.059 -0.214 0.000 1.175 76 L HN -0.004 nan 8.230 nan 0.000 0.431 77 A N 5.283 127.838 122.820 -0.442 0.000 2.324 77 A HA 0.789 5.106 4.320 -0.005 0.000 0.330 77 A C -2.366 174.904 177.584 -0.523 0.000 1.165 77 A CA -1.556 49.983 52.037 -0.830 0.000 0.813 77 A CB 0.563 19.305 19.000 -0.429 0.000 1.197 77 A HN 0.481 nan 8.150 nan 0.000 0.484 78 P HA 0.119 nan 4.420 nan 0.000 0.268 78 P C 0.486 177.709 177.300 -0.129 0.000 1.205 78 P CA 0.028 63.008 63.100 -0.200 0.000 0.771 78 P CB 1.096 32.757 31.700 -0.065 0.000 0.858 79 S N 1.518 117.184 115.700 -0.057 0.000 2.387 79 S HA 0.077 4.544 4.470 -0.005 0.000 0.226 79 S C 1.087 175.679 174.600 -0.014 0.000 1.026 79 S CA 1.220 59.401 58.200 -0.032 0.000 0.972 79 S CB -0.155 63.039 63.200 -0.010 0.000 0.814 79 S HN 0.793 nan 8.310 nan 0.000 0.477 80 A N 1.664 124.486 122.820 0.003 0.000 2.969 80 A HA 0.428 4.745 4.320 -0.005 0.000 0.303 80 A C -3.126 174.479 177.584 0.035 0.000 1.198 80 A CA -1.079 50.968 52.037 0.017 0.000 0.819 80 A CB 0.516 19.526 19.000 0.018 0.000 1.385 80 A HN 0.079 nan 8.150 nan 0.000 0.479 81 P HA 0.132 nan 4.420 nan 0.000 0.269 81 P C 0.579 177.925 177.300 0.077 0.000 1.263 81 P CA 0.612 63.762 63.100 0.083 0.000 0.813 81 P CB 0.565 32.328 31.700 0.105 0.000 0.868 82 T N 0.183 114.782 114.554 0.075 0.000 3.145 82 T HA 0.167 4.514 4.350 -0.005 0.000 0.281 82 T C 0.498 175.241 174.700 0.072 0.000 1.003 82 T CA -0.413 61.726 62.100 0.065 0.000 0.901 82 T CB -0.272 68.626 68.868 0.051 0.000 1.112 82 T HN 0.137 nan 8.240 nan 0.000 0.535 83 L N 3.816 125.092 121.223 0.088 0.000 2.461 83 L HA 0.604 4.941 4.340 -0.005 0.000 0.272 83 L C 0.114 177.038 176.870 0.090 0.000 1.197 83 L CA 0.864 55.761 54.840 0.095 0.000 0.836 83 L CB 0.771 42.892 42.059 0.104 0.000 1.105 83 L HN 0.528 nan 8.230 nan 0.000 0.477 84 T N 1.341 115.952 114.554 0.095 0.000 2.841 84 T HA 0.312 4.659 4.350 -0.005 0.000 0.296 84 T C 0.456 175.219 174.700 0.105 0.000 1.166 84 T CA -0.381 61.769 62.100 0.082 0.000 1.007 84 T CB 0.645 69.553 68.868 0.068 0.000 1.253 84 T HN 0.605 nan 8.240 nan 0.000 0.511 85 L N 1.424 122.695 121.223 0.080 0.000 2.083 85 L HA 0.222 4.559 4.340 -0.005 0.000 0.209 85 L C 2.699 179.660 176.870 0.151 0.000 1.083 85 L CA 2.539 57.438 54.840 0.098 0.000 0.752 85 L CB -1.398 40.687 42.059 0.044 0.000 0.899 85 L HN 0.938 nan 8.230 nan 0.000 0.433 86 A N -0.459 122.420 122.820 0.098 0.000 1.877 86 A HA -0.223 4.094 4.320 -0.005 0.000 0.216 86 A C 2.321 179.950 177.584 0.075 0.000 1.186 86 A CA 1.961 54.044 52.037 0.076 0.000 0.620 86 A CB -0.466 18.564 19.000 0.050 0.000 0.822 86 A HN 0.508 nan 8.150 nan 0.000 0.443 87 K N -1.499 118.952 120.400 0.084 0.000 2.057 87 K HA -0.096 4.221 4.320 -0.005 0.000 0.206 87 K C 1.806 178.446 176.600 0.068 0.000 1.050 87 K CA 1.481 57.807 56.287 0.064 0.000 0.935 87 K CB -0.388 32.154 32.500 0.070 0.000 0.715 87 K HN 0.485 nan 8.250 nan 0.000 0.439 88 F N 3.023 122.966 119.950 -0.012 0.000 2.120 88 F HA -0.278 4.249 4.527 -0.001 0.000 0.300 88 F C 2.012 177.784 175.800 -0.046 0.000 1.095 88 F CA 1.489 59.472 58.000 -0.029 0.000 1.249 88 F CB -0.283 38.702 39.000 -0.026 0.000 0.995 88 F HN 0.096 nan 8.300 nan 0.000 0.480 89 N N 0.325 119.061 118.700 0.060 0.000 2.289 89 N HA -0.207 4.530 4.740 -0.005 0.000 0.184 89 N C 1.579 177.010 175.510 -0.132 0.000 1.016 89 N CA 1.368 54.397 53.050 -0.036 0.000 0.872 89 N CB -0.130 38.391 38.487 0.057 0.000 0.973 89 N HN 0.548 nan 8.380 nan 0.000 0.433 90 Q N -0.064 119.671 119.800 -0.109 0.000 2.389 90 Q HA 0.110 4.448 4.340 -0.005 0.000 0.204 90 Q C 0.189 176.093 176.000 -0.161 0.000 0.944 90 Q CA 0.009 55.749 55.803 -0.106 0.000 0.908 90 Q CB 0.540 29.244 28.738 -0.057 0.000 1.002 90 Q HN 0.089 nan 8.270 nan 0.000 0.493 91 V N 2.529 122.291 119.914 -0.254 0.000 2.540 91 V HA 0.012 4.129 4.120 -0.005 0.000 0.297 91 V C 0.425 176.331 176.094 -0.314 0.000 1.024 91 V CA 0.436 62.557 62.300 -0.298 0.000 1.105 91 V CB 0.293 31.850 31.823 -0.443 0.000 0.938 91 V HN 0.275 nan 8.190 nan 0.000 0.482 92 T N 1.980 116.392 114.554 -0.236 0.000 2.848 92 T HA 0.599 4.947 4.350 -0.005 0.000 0.285 92 T C -0.572 173.994 174.700 -0.223 0.000 0.995 92 T CA -0.807 61.163 62.100 -0.216 0.000 0.970 92 T CB 1.497 70.277 68.868 -0.145 0.000 0.976 92 T HN 0.257 nan 8.240 nan 0.000 0.441 93 V N 3.244 123.011 119.914 -0.245 0.000 2.644 93 V HA 0.395 4.512 4.120 -0.005 0.000 0.305 93 V C 1.784 177.780 176.094 -0.164 0.000 1.053 93 V CA 1.768 63.919 62.300 -0.248 0.000 1.186 93 V CB 0.063 31.749 31.823 -0.229 0.000 0.895 93 V HN 1.525 nan 8.190 nan 0.000 0.490 94 G N 3.826 112.539 108.800 -0.145 0.000 2.213 94 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.226 94 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.226 94 G C 0.160 175.031 174.900 -0.048 0.000 0.992 94 G CA 0.024 45.076 45.100 -0.080 0.000 0.632 94 G HN 0.524 nan 8.290 nan 0.000 0.511 95 M N 2.269 121.835 119.600 -0.057 0.000 2.240 95 M HA 0.396 4.873 4.480 -0.005 0.000 0.333 95 M C 1.434 177.779 176.300 0.075 0.000 1.110 95 M CA 0.717 56.014 55.300 -0.006 0.000 1.173 95 M CB 0.627 33.217 32.600 -0.017 0.000 1.458 95 M HN 0.445 nan 8.290 nan 0.000 0.458 96 T N -1.354 113.244 114.554 0.074 0.000 2.882 96 T HA 0.245 4.592 4.350 -0.005 0.000 0.287 96 T C 1.003 175.775 174.700 0.120 0.000 1.014 96 T CA -0.788 61.367 62.100 0.092 0.000 1.049 96 T CB 1.242 70.129 68.868 0.032 0.000 1.001 96 T HN 0.815 nan 8.240 nan 0.000 0.525 97 R N 0.873 121.376 120.500 0.006 0.000 2.119 97 R HA -0.186 4.151 4.340 -0.005 0.000 0.246 97 R C 2.391 178.653 176.300 -0.064 0.000 1.146 97 R CA 1.823 57.795 56.100 -0.214 0.000 0.962 97 R CB -1.104 28.906 30.300 -0.484 0.000 0.863 97 R HN 0.848 nan 8.270 nan 0.000 0.442 98 A N 0.705 123.502 122.820 -0.039 0.000 1.902 98 A HA -0.222 4.095 4.320 -0.005 0.000 0.217 98 A C 2.092 179.680 177.584 0.008 0.000 1.181 98 A CA 1.614 53.641 52.037 -0.016 0.000 0.623 98 A CB -0.451 18.541 19.000 -0.013 0.000 0.818 98 A HN 0.560 nan 8.150 nan 0.000 0.443 99 Q N -0.602 119.210 119.800 0.021 0.000 2.046 99 Q HA -0.090 4.247 4.340 -0.005 0.000 0.200 99 Q C 2.172 178.192 176.000 0.033 0.000 0.975 99 Q CA 1.562 57.378 55.803 0.022 0.000 0.836 99 Q CB -0.373 28.375 28.738 0.016 0.000 0.896 99 Q HN 0.476 nan 8.270 nan 0.000 0.428 100 V N 1.399 121.358 119.914 0.074 0.000 2.287 100 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 100 V C 2.227 178.367 176.094 0.076 0.000 1.053 100 V CA 1.666 64.022 62.300 0.093 0.000 1.027 100 V CB -0.590 31.379 31.823 0.243 0.000 0.646 100 V HN 0.369 nan 8.190 nan 0.000 0.447 101 L N -0.010 121.254 121.223 0.069 0.000 2.131 101 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 101 L C 2.681 179.574 176.870 0.037 0.000 1.092 101 L CA 1.460 56.331 54.840 0.051 0.000 0.759 101 L CB -0.768 41.307 42.059 0.026 0.000 0.903 101 L HN 0.395 nan 8.230 nan 0.000 0.435 102 A N -0.459 122.377 122.820 0.027 0.000 1.969 102 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 102 A C 2.330 179.926 177.584 0.019 0.000 1.169 102 A CA 2.160 54.208 52.037 0.019 0.000 0.635 102 A CB -0.639 18.368 19.000 0.012 0.000 0.810 102 A HN 0.398 nan 8.150 nan 0.000 0.445 103 T N -0.409 114.157 114.554 0.019 0.000 2.809 103 T HA -0.046 4.301 4.350 -0.005 0.000 0.260 103 T C 1.883 176.600 174.700 0.028 0.000 1.039 103 T CA 1.729 63.837 62.100 0.013 0.000 1.141 103 T CB -0.539 68.324 68.868 -0.009 0.000 0.869 103 T HN 0.622 nan 8.240 nan 0.000 0.437 104 V N -1.079 118.862 119.914 0.043 0.000 3.406 104 V HA 0.587 4.704 4.120 -0.005 0.000 0.263 104 V C 0.901 177.034 176.094 0.064 0.000 1.172 104 V CA 0.369 62.708 62.300 0.065 0.000 1.140 104 V CB -1.006 30.870 31.823 0.088 0.000 0.784 104 V HN 0.643 nan 8.190 nan 0.000 0.467 105 G N 0.210 109.042 108.800 0.053 0.000 3.055 105 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.685 105 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.685 105 G C -0.369 174.559 174.900 0.047 0.000 1.212 105 G CA 0.058 45.187 45.100 0.048 0.000 0.822 105 G HN 0.228 nan 8.290 nan 0.000 0.610 106 Q N 0.647 120.469 119.800 0.037 0.000 2.234 106 Q HA 0.060 4.397 4.340 -0.005 0.000 0.206 106 Q C 2.337 178.358 176.000 0.036 0.000 0.980 106 Q CA 2.921 58.743 55.803 0.033 0.000 0.869 106 Q CB -0.110 28.643 28.738 0.024 0.000 0.912 106 Q HN 1.284 nan 8.270 nan 0.000 0.436 107 G N -2.054 106.769 108.800 0.038 0.000 3.651 107 G HA2 0.138 4.095 3.960 -0.005 0.000 0.279 107 G HA3 0.138 4.095 3.960 -0.005 0.000 0.279 107 G C 0.601 175.531 174.900 0.050 0.000 1.024 107 G CA 0.027 45.148 45.100 0.035 0.000 0.813 107 G HN 0.162 nan 8.290 nan 0.000 0.518 108 S N -0.274 115.467 115.700 0.069 0.000 2.528 108 S HA 0.107 4.574 4.470 -0.005 0.000 0.219 108 S C 0.765 175.443 174.600 0.130 0.000 0.985 108 S CA -0.042 58.219 58.200 0.101 0.000 0.914 108 S CB 0.088 63.345 63.200 0.094 0.000 0.776 108 S HN 0.454 nan 8.310 nan 0.000 0.526 109 c N 1.750 120.412 118.600 0.104 0.000 2.667 109 c HA 0.832 5.399 4.570 -0.005 0.000 0.323 109 c C 0.527 174.682 174.090 0.109 0.000 1.214 109 c CA -1.062 55.334 56.329 0.112 0.000 1.721 109 c CB 1.395 43.974 42.510 0.117 0.000 2.275 109 c HN 0.472 nan 8.230 nan 0.000 0.491 110 T N -1.796 112.838 114.554 0.133 0.000 2.916 110 T HA 0.555 4.902 4.350 -0.005 0.000 0.292 110 T C -0.606 174.188 174.700 0.157 0.000 1.055 110 T CA -0.349 61.812 62.100 0.101 0.000 1.009 110 T CB 1.240 70.129 68.868 0.036 0.000 1.118 110 T HN 0.548 nan 8.240 nan 0.000 0.497 111 T N 2.726 117.379 114.554 0.166 0.000 2.727 111 T HA 0.117 4.464 4.350 -0.005 0.000 0.295 111 T C 0.135 174.997 174.700 0.270 0.000 0.915 111 T CA -0.468 61.782 62.100 0.250 0.000 1.066 111 T CB 0.236 69.287 68.868 0.306 0.000 0.891 111 T HN 0.668 nan 8.240 nan 0.000 0.516 112 W N 3.937 125.309 121.300 0.120 0.000 2.441 112 W HA 0.285 4.942 4.660 -0.006 0.000 0.302 112 W C 0.650 177.231 176.519 0.102 0.000 1.191 112 W CA 0.256 57.642 57.345 0.067 0.000 1.327 112 W CB -0.149 29.362 29.460 0.086 0.000 1.128 112 W HN 0.521 nan 8.180 nan 0.000 0.522 113 S N -0.300 115.627 115.700 0.380 0.000 2.535 113 S HA 0.398 4.865 4.470 -0.005 0.000 0.272 113 S C -1.694 173.063 174.600 0.261 0.000 1.149 113 S CA -0.593 57.761 58.200 0.257 0.000 0.888 113 S CB 1.543 64.779 63.200 0.060 0.000 1.110 113 S HN 0.099 nan 8.310 nan 0.000 0.463 114 E N 2.631 123.002 120.200 0.286 0.000 2.291 114 E HA 0.435 4.782 4.350 -0.005 0.000 0.276 114 E C -2.112 174.633 176.600 0.243 0.000 0.896 114 E CA -0.578 55.950 56.400 0.212 0.000 0.774 114 E CB 1.491 31.356 29.700 0.275 0.000 1.227 114 E HN 0.693 nan 8.360 nan 0.000 0.413 115 Y N 4.169 124.385 120.300 -0.140 0.000 2.406 115 Y HA 0.421 4.968 4.550 -0.004 0.000 0.340 115 Y C -1.836 173.892 175.900 -0.286 0.000 0.975 115 Y CA -0.890 57.155 58.100 -0.092 0.000 1.056 115 Y CB 1.327 39.798 38.460 0.018 0.000 1.210 115 Y HN 0.523 nan 8.280 nan 0.000 0.448 116 Y N 8.167 128.355 120.300 -0.187 0.000 2.717 116 Y HA 0.276 4.822 4.550 -0.006 0.000 0.329 116 Y C -1.760 173.810 175.900 -0.550 0.000 1.017 116 Y CA -2.207 55.696 58.100 -0.328 0.000 1.275 116 Y CB 0.897 39.303 38.460 -0.089 0.000 1.109 116 Y HN 0.553 nan 8.280 nan 0.000 0.511 117 P HA -0.162 nan 4.420 nan 0.000 0.220 117 P C 0.755 177.998 177.300 -0.093 0.000 1.148 117 P CA 1.198 63.962 63.100 -0.560 0.000 0.803 117 P CB 0.454 31.901 31.700 -0.421 0.000 0.782 118 A N -1.669 121.125 122.820 -0.043 0.000 2.713 118 A HA 0.178 4.495 4.320 -0.005 0.000 0.296 118 A C 0.062 177.654 177.584 0.013 0.000 1.255 118 A CA -0.746 51.294 52.037 0.004 0.000 0.955 118 A CB -1.260 17.726 19.000 -0.024 0.000 1.149 118 A HN 0.039 nan 8.150 nan 0.000 0.538 119 Y N 1.973 122.264 120.300 -0.015 0.000 2.904 119 Y HA 0.076 4.623 4.550 -0.005 0.000 0.336 119 Y C -0.745 175.134 175.900 -0.034 0.000 1.263 119 Y CA -0.189 57.888 58.100 -0.039 0.000 1.547 119 Y CB 0.790 39.279 38.460 0.049 0.000 1.272 119 Y HN 0.329 nan 8.280 nan 0.000 0.596 120 P HA -0.013 nan 4.420 nan 0.000 0.249 120 P C 0.109 176.977 177.300 -0.720 0.000 1.229 120 P CA 0.272 62.522 63.100 -1.417 0.000 0.788 120 P CB 0.200 31.221 31.700 -1.131 0.000 1.072 121 S N 0.795 116.260 115.700 -0.391 0.000 2.579 121 S HA 0.131 4.598 4.470 -0.005 0.000 0.275 121 S C 1.404 175.864 174.600 -0.233 0.000 1.345 121 S CA 0.340 58.385 58.200 -0.258 0.000 1.031 121 S CB 0.321 63.436 63.200 -0.141 0.000 0.892 121 S HN 0.299 nan 8.310 nan 0.000 0.529 122 T N 1.408 115.868 114.554 -0.157 0.000 3.107 122 T HA 0.415 4.762 4.350 -0.005 0.000 0.249 122 T C 0.588 175.324 174.700 0.059 0.000 1.096 122 T CA 0.187 62.294 62.100 0.012 0.000 1.012 122 T CB -0.330 68.556 68.868 0.029 0.000 0.977 122 T HN 0.807 nan 8.240 nan 0.000 0.527 123 A N 0.767 123.585 122.820 -0.004 0.000 2.546 123 A HA 0.497 4.815 4.320 -0.005 0.000 0.243 123 A C 1.741 179.324 177.584 -0.002 0.000 1.063 123 A CA 0.316 52.351 52.037 -0.004 0.000 0.757 123 A CB -1.163 17.825 19.000 -0.019 0.000 0.991 123 A HN 1.526 nan 8.150 nan 0.000 0.503 124 G N 0.980 109.779 108.800 -0.001 0.000 2.162 124 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.260 124 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.260 124 G C 0.584 175.459 174.900 -0.043 0.000 0.976 124 G CA 0.374 45.465 45.100 -0.015 0.000 0.655 124 G HN 2.186 nan 8.290 nan 0.000 0.533 125 V N 2.340 122.236 119.914 -0.030 0.000 2.644 125 V HA 0.490 4.607 4.120 -0.005 0.000 0.305 125 V C 0.963 177.014 176.094 -0.071 0.000 1.053 125 V CA 1.346 63.572 62.300 -0.123 0.000 1.186 125 V CB 0.706 32.462 31.823 -0.111 0.000 0.895 125 V HN 1.156 nan 8.190 nan 0.000 0.490 126 T N 5.841 120.354 114.554 -0.068 0.000 2.824 126 T HA 0.651 4.998 4.350 -0.005 0.000 0.280 126 T C -0.793 173.960 174.700 0.088 0.000 0.995 126 T CA -0.780 61.367 62.100 0.078 0.000 1.009 126 T CB 1.517 70.477 68.868 0.153 0.000 0.955 126 T HN 0.772 nan 8.240 nan 0.000 0.452 127 L N 2.533 123.876 121.223 0.199 0.000 2.376 127 L HA 0.706 5.043 4.340 -0.005 0.000 0.275 127 L C -0.371 176.758 176.870 0.433 0.000 0.987 127 L CA -0.252 54.731 54.840 0.239 0.000 0.828 127 L CB 2.081 44.216 42.059 0.127 0.000 1.249 127 L HN 0.869 nan 8.230 nan 0.000 0.409 128 S N 5.802 121.732 115.700 0.384 0.000 2.498 128 S HA 0.755 5.222 4.470 -0.005 0.000 0.317 128 S C -0.885 174.048 174.600 0.555 0.000 1.090 128 S CA -0.589 57.908 58.200 0.496 0.000 1.089 128 S CB 0.378 63.768 63.200 0.318 0.000 0.997 128 S HN 0.591 nan 8.310 nan 0.000 0.470 129 L N 3.462 125.069 121.223 0.641 0.000 2.334 129 L HA 0.575 4.912 4.340 -0.005 0.000 0.276 129 L C -0.086 177.091 176.870 0.511 0.000 1.014 129 L CA -0.766 54.379 54.840 0.508 0.000 0.815 129 L CB 2.203 44.517 42.059 0.425 0.000 1.268 129 L HN 0.499 nan 8.230 nan 0.000 0.428 130 S N 1.135 117.005 115.700 0.284 0.000 2.438 130 S HA 0.494 4.961 4.470 -0.005 0.000 0.316 130 S C -0.621 173.765 174.600 -0.357 0.000 1.084 130 S CA -0.553 57.618 58.200 -0.047 0.000 1.107 130 S CB 0.802 63.930 63.200 -0.120 0.000 0.981 130 S HN 0.547 nan 8.310 nan 0.000 0.466 131 c N 3.528 121.794 118.600 -0.556 0.000 2.493 131 c HA 0.817 5.384 4.570 -0.005 0.000 0.326 131 c C -0.610 172.982 174.090 -0.831 0.000 1.200 131 c CA -0.935 55.127 56.329 -0.446 0.000 1.739 131 c CB 0.053 42.533 42.510 -0.050 0.000 2.300 131 c HN 0.810 nan 8.230 nan 0.000 0.500 132 F N 0.660 120.611 119.950 0.002 0.000 2.613 132 F HA 0.491 5.016 4.527 -0.004 0.000 0.314 132 F C 0.114 175.930 175.800 0.027 0.000 1.075 132 F CA -0.799 57.197 58.000 -0.007 0.000 0.945 132 F CB 1.063 40.037 39.000 -0.043 0.000 1.310 132 F HN 0.596 nan 8.300 nan 0.000 0.467 133 D N -0.120 120.412 120.400 0.222 0.000 2.466 133 D HA 0.196 4.833 4.640 -0.005 0.000 0.262 133 D C 1.234 177.621 176.300 0.145 0.000 1.177 133 D CA -0.608 53.481 54.000 0.148 0.000 1.035 133 D CB 0.362 41.228 40.800 0.110 0.000 1.105 133 D HN 0.396 nan 8.370 nan 0.000 0.551 134 V N 0.224 120.199 119.914 0.101 0.000 2.242 134 V HA -0.317 3.800 4.120 -0.005 0.000 0.257 134 V C 1.292 177.434 176.094 0.080 0.000 1.073 134 V CA 3.137 65.484 62.300 0.080 0.000 1.058 134 V CB -0.686 31.173 31.823 0.060 0.000 0.664 134 V HN 0.849 nan 8.190 nan 0.000 0.451 135 D N -1.428 119.022 120.400 0.082 0.000 2.363 135 D HA 0.163 4.800 4.640 -0.005 0.000 0.214 135 D C 1.806 178.163 176.300 0.095 0.000 1.093 135 D CA 0.801 54.845 54.000 0.073 0.000 0.837 135 D CB 0.064 40.900 40.800 0.059 0.000 0.948 135 D HN 0.508 nan 8.370 nan 0.000 0.507 136 G N -0.045 108.842 108.800 0.145 0.000 2.408 136 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.217 136 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.217 136 G C 0.450 175.448 174.900 0.164 0.000 1.150 136 G CA 0.201 45.429 45.100 0.212 0.000 0.776 136 G HN 0.348 nan 8.290 nan 0.000 0.542 137 Y N 1.324 121.490 120.300 -0.224 0.000 2.480 137 Y HA 0.448 4.995 4.550 -0.004 0.000 0.338 137 Y C -0.000 175.782 175.900 -0.197 0.000 1.220 137 Y CA -0.602 57.104 58.100 -0.656 0.000 1.430 137 Y CB 1.021 38.922 38.460 -0.933 0.000 1.311 137 Y HN 0.009 nan 8.280 nan 0.000 0.575 138 S N 2.831 117.952 115.700 -0.966 0.000 2.649 138 S HA 0.296 4.763 4.470 -0.005 0.000 0.274 138 S C 0.043 174.080 174.600 -0.939 0.000 1.176 138 S CA -0.133 57.642 58.200 -0.707 0.000 0.988 138 S CB 0.446 63.486 63.200 -0.266 0.000 1.071 138 S HN 0.832 nan 8.310 nan 0.000 0.478 139 S N 2.366 117.604 115.700 -0.770 0.000 2.524 139 S HA 0.039 4.506 4.470 -0.005 0.000 0.216 139 S C 1.291 175.779 174.600 -0.187 0.000 0.987 139 S CA 0.870 58.859 58.200 -0.352 0.000 0.909 139 S CB -0.200 63.013 63.200 0.020 0.000 0.781 139 S HN 0.905 nan 8.310 nan 0.000 0.521 140 T N -3.245 111.115 114.554 -0.322 0.000 3.043 140 T HA 0.588 4.935 4.350 -0.005 0.000 0.272 140 T C 0.861 175.356 174.700 -0.342 0.000 0.990 140 T CA 0.263 62.135 62.100 -0.380 0.000 0.897 140 T CB 0.596 69.214 68.868 -0.417 0.000 1.111 140 T HN 0.440 nan 8.240 nan 0.000 0.529 141 G N 0.665 109.248 108.800 -0.361 0.000 3.340 141 G HA2 0.631 4.589 3.960 -0.005 0.000 0.176 141 G HA3 0.631 4.589 3.960 -0.005 0.000 0.176 141 G C -1.558 172.971 174.900 -0.618 0.000 1.103 141 G CA -0.963 43.919 45.100 -0.363 0.000 0.779 141 G HN 0.220 nan 8.290 nan 0.000 0.673 142 F N 0.283 120.105 119.950 -0.213 0.000 2.469 142 F HA 0.565 5.089 4.527 -0.005 0.000 0.332 142 F C -0.446 175.281 175.800 -0.122 0.000 1.103 142 F CA -0.832 57.016 58.000 -0.253 0.000 0.979 142 F CB 1.558 40.459 39.000 -0.165 0.000 1.137 142 F HN 0.187 nan 8.300 nan 0.000 0.463 143 Y N 1.654 121.982 120.300 0.047 0.000 2.652 143 Y HA 0.188 4.735 4.550 -0.004 0.000 0.344 143 Y C 0.904 176.872 175.900 0.113 0.000 1.254 143 Y CA -0.516 57.627 58.100 0.071 0.000 1.480 143 Y CB 0.305 38.864 38.460 0.166 0.000 1.345 143 Y HN 0.399 nan 8.280 nan 0.000 0.617 144 R N 1.096 121.772 120.500 0.294 0.000 2.795 144 R HA 0.444 4.781 4.340 -0.005 0.000 0.320 144 R C -0.525 175.890 176.300 0.192 0.000 1.223 144 R CA -0.135 56.083 56.100 0.197 0.000 1.305 144 R CB 0.477 30.855 30.300 0.130 0.000 1.318 144 R HN 0.921 nan 8.270 nan 0.000 0.636 145 G N 0.960 109.901 108.800 0.235 0.000 2.781 145 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.468 145 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.468 145 G C -0.660 174.363 174.900 0.206 0.000 1.186 145 G CA -0.358 44.853 45.100 0.186 0.000 1.220 145 G HN 0.313 nan 8.290 nan 0.000 0.564 146 S N -0.038 115.763 115.700 0.168 0.000 2.625 146 S HA 1.061 5.528 4.470 -0.005 0.000 0.271 146 S C -0.226 174.424 174.600 0.084 0.000 1.161 146 S CA 0.003 58.203 58.200 0.000 0.000 0.820 146 S CB 2.135 65.269 63.200 -0.111 0.000 1.137 146 S HN 2.425 nan 8.310 nan 0.000 0.470 147 A N 0.567 123.382 122.820 -0.009 0.000 2.556 147 A HA 0.793 5.110 4.320 -0.005 0.000 0.294 147 A C -1.385 176.437 177.584 0.396 0.000 1.091 147 A CA -0.657 51.492 52.037 0.186 0.000 0.704 147 A CB 1.304 20.388 19.000 0.140 0.000 1.300 147 A HN 1.081 nan 8.150 nan 0.000 0.406 148 H N 1.411 120.775 119.070 0.490 0.000 2.589 148 H HA 0.619 5.172 4.556 -0.004 0.000 0.335 148 H C -1.906 173.748 175.328 0.543 0.000 1.019 148 H CA -0.807 55.618 56.048 0.628 0.000 1.213 148 H CB 0.817 31.120 29.762 0.900 0.000 1.472 148 H HN 0.393 nan 8.280 nan 0.000 0.508 149 L N 6.419 127.934 121.223 0.487 0.000 2.356 149 L HA 0.318 4.655 4.340 -0.005 0.000 0.277 149 L C -1.213 175.727 176.870 0.116 0.000 0.996 149 L CA -0.712 54.160 54.840 0.055 0.000 0.822 149 L CB 0.795 42.896 42.059 0.069 0.000 1.256 149 L HN 0.635 nan 8.230 nan 0.000 0.413 150 W N 3.344 124.389 121.300 -0.425 0.000 2.819 150 W HA 0.851 5.511 4.660 0.000 0.000 0.337 150 W C -1.690 174.562 176.519 -0.445 0.000 1.077 150 W CA -0.983 56.214 57.345 -0.246 0.000 1.226 150 W CB 0.786 30.124 29.460 -0.203 0.000 1.419 150 W HN 0.179 nan 8.180 nan 0.000 0.502 151 F N 1.071 121.110 119.950 0.147 0.000 2.631 151 F HA 0.841 5.362 4.527 -0.009 0.000 0.328 151 F C 0.032 175.887 175.800 0.092 0.000 1.067 151 F CA -1.574 56.457 58.000 0.052 0.000 0.969 151 F CB 2.247 41.263 39.000 0.025 0.000 1.332 151 F HN 0.255 nan 8.300 nan 0.000 0.490 152 T N 0.503 115.209 114.554 0.253 0.000 3.071 152 T HA 0.271 4.619 4.350 -0.005 0.000 0.311 152 T C -1.161 173.607 174.700 0.114 0.000 1.042 152 T CA -0.779 61.412 62.100 0.153 0.000 1.028 152 T CB 1.237 70.175 68.868 0.116 0.000 1.068 152 T HN 0.645 nan 8.240 nan 0.000 0.451 153 D N 2.092 122.537 120.400 0.076 0.000 2.837 153 D HA -0.209 4.428 4.640 -0.005 0.000 0.230 153 D C 1.232 177.565 176.300 0.056 0.000 1.152 153 D CA 1.987 56.018 54.000 0.051 0.000 0.736 153 D CB -1.114 39.710 40.800 0.039 0.000 1.084 153 D HN 1.333 nan 8.370 nan 0.000 0.429 154 G N -1.821 107.022 108.800 0.071 0.000 2.162 154 G HA2 -0.312 3.646 3.960 -0.005 0.000 0.260 154 G HA3 -0.312 3.646 3.960 -0.005 0.000 0.260 154 G C 0.308 175.302 174.900 0.156 0.000 0.976 154 G CA 0.374 45.497 45.100 0.037 0.000 0.655 154 G HN 0.585 nan 8.290 nan 0.000 0.533 155 V N 1.282 121.328 119.914 0.219 0.000 2.417 155 V HA 0.617 4.735 4.120 -0.005 0.000 0.291 155 V C 0.651 176.844 176.094 0.165 0.000 1.024 155 V CA -0.954 61.460 62.300 0.189 0.000 0.861 155 V CB 1.670 33.535 31.823 0.070 0.000 0.985 155 V HN 0.424 nan 8.190 nan 0.000 0.436 156 L N 5.015 126.252 121.223 0.024 0.000 2.559 156 L HA 0.119 4.456 4.340 -0.005 0.000 0.274 156 L C 1.258 177.864 176.870 -0.439 0.000 1.205 156 L CA 1.058 55.568 54.840 -0.551 0.000 0.907 156 L CB 0.609 42.299 42.059 -0.616 0.000 1.153 156 L HN 0.679 nan 8.230 nan 0.000 0.490 157 Q N 3.861 123.310 119.800 -0.586 0.000 2.394 157 Q HA 0.415 4.752 4.340 -0.005 0.000 0.218 157 Q C 0.539 176.144 176.000 -0.659 0.000 0.907 157 Q CA 0.752 56.304 55.803 -0.418 0.000 0.919 157 Q CB 0.971 29.637 28.738 -0.120 0.000 1.051 157 Q HN 0.850 nan 8.270 nan 0.000 0.538 158 G N 0.664 108.626 108.800 -1.396 0.000 2.506 158 G HA2 0.531 4.488 3.960 -0.005 0.000 0.292 158 G HA3 0.531 4.488 3.960 -0.005 0.000 0.292 158 G C -1.712 172.026 174.900 -1.937 0.000 1.425 158 G CA -0.710 43.485 45.100 -1.508 0.000 0.788 158 G HN 0.038 nan 8.290 nan 0.000 0.490 159 K N -1.072 118.614 120.400 -1.189 0.000 2.556 159 K HA 0.859 5.176 4.320 -0.005 0.000 0.274 159 K C -1.046 175.559 176.600 0.008 0.000 0.966 159 K CA -1.174 54.771 56.287 -0.571 0.000 0.865 159 K CB 2.849 35.052 32.500 -0.495 0.000 1.444 159 K HN 0.763 nan 8.250 nan 0.000 0.433 160 R N 1.011 121.698 120.500 0.312 0.000 2.634 160 R HA 0.150 4.487 4.340 -0.005 0.000 0.263 160 R C -1.904 174.202 176.300 -0.324 0.000 1.060 160 R CA -0.394 55.745 56.100 0.065 0.000 0.898 160 R CB 2.107 32.394 30.300 -0.022 0.000 1.253 160 R HN 0.944 nan 8.270 nan 0.000 0.461 161 Q N 2.258 121.556 119.800 -0.837 0.000 2.495 161 Q HA 0.594 4.931 4.340 -0.005 0.000 0.287 161 Q C -1.641 173.899 176.000 -0.766 0.000 1.078 161 Q CA -0.670 54.617 55.803 -0.860 0.000 0.793 161 Q CB 1.903 29.844 28.738 -1.329 0.000 1.459 161 Q HN 0.495 nan 8.270 nan 0.000 0.422 162 W N 1.338 122.566 121.300 -0.119 0.000 2.884 162 W HA 0.301 4.958 4.660 -0.005 0.000 0.336 162 W C -0.708 175.802 176.519 -0.014 0.000 1.038 162 W CA -0.484 56.847 57.345 -0.023 0.000 1.247 162 W CB 1.789 31.288 29.460 0.066 0.000 1.351 162 W HN 1.035 nan 8.180 nan 0.000 0.446 163 D N 1.337 121.833 120.400 0.160 0.000 3.041 163 D HA -0.210 4.427 4.640 -0.005 0.000 0.220 163 D C -0.606 175.738 176.300 0.073 0.000 1.157 163 D CA 0.947 55.018 54.000 0.117 0.000 0.876 163 D CB -0.968 39.930 40.800 0.163 0.000 1.107 163 D HN 0.260 nan 8.370 nan 0.000 0.422 164 L N -0.166 121.064 121.223 0.011 0.000 2.417 164 L HA 0.496 4.833 4.340 -0.005 0.000 0.268 164 L C 1.263 178.139 176.870 0.009 0.000 1.158 164 L CA -0.463 54.378 54.840 0.000 0.000 0.819 164 L CB 1.121 43.139 42.059 -0.069 0.000 1.112 164 L HN 0.087 nan 8.230 nan 0.000 0.458 165 V N 0.000 119.932 119.914 0.029 0.000 2.409 165 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 165 V CA 0.000 62.318 62.300 0.030 0.000 1.235 165 V CB 0.000 31.844 31.823 0.035 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556