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 1mfc_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGTVT SGNHANWVQE KPDHLFTGLI DATA SEQUENCE GDTNNRAPGV PARFSGSLIG DKAALTITGA QPEDEAIYFc ALWCNNHWIF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS RA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.960 176.000 -0.067 0.000 1.003 1 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 A N 0.052 122.830 122.820 -0.070 0.000 2.351 2 A HA 0.653 4.971 4.320 -0.003 0.000 0.257 2 A C 0.172 177.747 177.584 -0.014 0.000 1.087 2 A CA 0.365 52.377 52.037 -0.041 0.000 0.798 2 A CB 0.387 19.357 19.000 -0.051 0.000 1.033 2 A HN 1.462 nan 8.150 nan 0.000 0.488 3 V N 1.811 121.726 119.914 0.002 0.000 2.483 3 V HA 0.471 4.589 4.120 -0.003 0.000 0.295 3 V C -0.195 175.918 176.094 0.032 0.000 1.035 3 V CA -0.546 61.769 62.300 0.025 0.000 0.896 3 V CB 1.414 33.252 31.823 0.025 0.000 0.986 3 V HN 0.604 nan 8.190 nan 0.000 0.447 4 V N 3.316 123.262 119.914 0.054 0.000 2.495 4 V HA 0.569 4.687 4.120 -0.003 0.000 0.298 4 V C 0.084 176.221 176.094 0.073 0.000 1.031 4 V CA -0.187 62.147 62.300 0.056 0.000 0.871 4 V CB 2.080 33.941 31.823 0.064 0.000 0.988 4 V HN 0.996 nan 8.190 nan 0.000 0.432 5 T N 5.326 119.919 114.554 0.066 0.000 2.824 5 T HA 0.590 4.939 4.350 -0.003 0.000 0.282 5 T C -0.655 174.097 174.700 0.087 0.000 0.993 5 T CA -0.539 61.606 62.100 0.074 0.000 0.967 5 T CB 1.637 70.541 68.868 0.060 0.000 0.960 5 T HN 0.698 nan 8.240 nan 0.000 0.441 6 Q N 1.294 121.154 119.800 0.099 0.000 2.458 6 Q HA 0.471 4.809 4.340 -0.003 0.000 0.282 6 Q C -0.833 175.226 176.000 0.098 0.000 1.106 6 Q CA -1.142 54.735 55.803 0.122 0.000 0.814 6 Q CB 2.021 30.845 28.738 0.143 0.000 1.425 6 Q HN 0.517 nan 8.270 nan 0.000 0.437 7 E N 0.162 120.421 120.200 0.099 0.000 2.404 7 E HA -0.014 4.334 4.350 -0.003 0.000 0.261 7 E C 0.472 177.106 176.600 0.058 0.000 1.074 7 E CA 0.302 56.741 56.400 0.066 0.000 0.917 7 E CB 0.697 30.430 29.700 0.055 0.000 0.965 7 E HN 0.647 nan 8.360 nan 0.000 0.433 8 S N 0.857 116.580 115.700 0.039 0.000 2.388 8 S HA 0.278 4.747 4.470 -0.003 0.000 0.223 8 S C 0.655 175.265 174.600 0.018 0.000 1.034 8 S CA 0.168 58.386 58.200 0.030 0.000 0.963 8 S CB 0.325 63.540 63.200 0.024 0.000 0.827 8 S HN 0.535 nan 8.310 nan 0.000 0.481 9 A N 0.442 123.268 122.820 0.010 0.000 2.547 9 A HA 0.763 5.081 4.320 -0.003 0.000 0.297 9 A C -1.322 176.259 177.584 -0.005 0.000 1.056 9 A CA -0.774 51.264 52.037 0.000 0.000 0.688 9 A CB 1.107 20.095 19.000 -0.021 0.000 1.282 9 A HN 0.338 nan 8.150 nan 0.000 0.400 10 L N 0.853 122.073 121.223 -0.004 0.000 2.371 10 L HA 0.772 5.110 4.340 -0.003 0.000 0.262 10 L C -0.473 176.383 176.870 -0.023 0.000 1.006 10 L CA -0.643 54.187 54.840 -0.017 0.000 0.818 10 L CB 2.900 44.947 42.059 -0.021 0.000 1.354 10 L HN 0.760 nan 8.230 nan 0.000 0.415 11 T N -0.024 114.510 114.554 -0.033 0.000 2.893 11 T HA 0.612 4.960 4.350 -0.003 0.000 0.293 11 T C -0.648 174.035 174.700 -0.028 0.000 1.027 11 T CA -0.433 61.646 62.100 -0.035 0.000 0.988 11 T CB 2.332 71.166 68.868 -0.057 0.000 1.043 11 T HN 0.637 nan 8.240 nan 0.000 0.461 12 T N 0.740 115.285 114.554 -0.016 0.000 2.787 12 T HA 0.675 5.023 4.350 -0.003 0.000 0.297 12 T C -1.138 173.564 174.700 0.004 0.000 1.221 12 T CA -0.456 61.634 62.100 -0.016 0.000 1.006 12 T CB 1.539 70.387 68.868 -0.033 0.000 1.328 12 T HN 0.512 nan 8.240 nan 0.000 0.509 13 S N 1.919 117.619 115.700 0.001 0.000 2.664 13 S HA 0.683 5.151 4.470 -0.003 0.000 0.304 13 S C -2.713 171.891 174.600 0.006 0.000 1.099 13 S CA -1.144 57.066 58.200 0.016 0.000 1.003 13 S CB 1.482 64.689 63.200 0.011 0.000 1.092 13 S HN 0.564 nan 8.310 nan 0.000 0.525 14 P HA 0.191 nan 4.420 nan 0.000 0.262 14 P C 0.844 178.136 177.300 -0.014 0.000 1.182 14 P CA 1.192 64.292 63.100 0.000 0.000 0.761 14 P CB 0.148 31.854 31.700 0.009 0.000 0.795 15 G N 1.152 109.934 108.800 -0.029 0.000 2.199 15 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.254 15 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.254 15 G C 0.239 175.112 174.900 -0.045 0.000 0.982 15 G CA -0.246 44.832 45.100 -0.037 0.000 0.632 15 G HN 0.500 nan 8.290 nan 0.000 0.529 16 E N 0.437 120.609 120.200 -0.047 0.000 2.280 16 E HA 0.583 4.931 4.350 -0.003 0.000 0.261 16 E C 0.016 176.570 176.600 -0.076 0.000 1.088 16 E CA -0.108 56.260 56.400 -0.053 0.000 0.915 16 E CB 0.750 30.424 29.700 -0.043 0.000 1.141 16 E HN 0.124 nan 8.360 nan 0.000 0.433 17 T N 0.467 114.975 114.554 -0.077 0.000 2.867 17 T HA 0.456 4.805 4.350 -0.003 0.000 0.282 17 T C -0.673 173.968 174.700 -0.098 0.000 1.000 17 T CA -0.513 61.528 62.100 -0.098 0.000 1.042 17 T CB 1.217 70.034 68.868 -0.084 0.000 0.973 17 T HN 0.164 nan 8.240 nan 0.000 0.465 18 V N 2.938 122.775 119.914 -0.128 0.000 2.808 18 V HA 0.677 4.795 4.120 -0.003 0.000 0.308 18 V C -0.939 175.063 176.094 -0.154 0.000 1.099 18 V CA -0.352 61.873 62.300 -0.124 0.000 0.920 18 V CB 2.600 34.347 31.823 -0.126 0.000 1.014 18 V HN 0.976 nan 8.190 nan 0.000 0.425 19 T N 7.256 121.735 114.554 -0.126 0.000 2.841 19 T HA 0.720 5.068 4.350 -0.003 0.000 0.283 19 T C -1.076 173.550 174.700 -0.122 0.000 1.000 19 T CA -0.322 61.694 62.100 -0.140 0.000 0.977 19 T CB 1.377 70.189 68.868 -0.092 0.000 0.979 19 T HN 0.402 nan 8.240 nan 0.000 0.446 20 L N 3.310 124.427 121.223 -0.176 0.000 2.329 20 L HA 0.690 5.028 4.340 -0.003 0.000 0.279 20 L C 0.723 177.614 176.870 0.035 0.000 1.014 20 L CA -0.376 54.409 54.840 -0.092 0.000 0.814 20 L CB 1.969 43.910 42.059 -0.196 0.000 1.257 20 L HN 0.856 nan 8.230 nan 0.000 0.424 21 T N -1.481 113.192 114.554 0.199 0.000 2.930 21 T HA 0.685 5.033 4.350 -0.003 0.000 0.290 21 T C -0.761 174.166 174.700 0.377 0.000 1.052 21 T CA -0.826 61.444 62.100 0.283 0.000 1.017 21 T CB 1.772 70.729 68.868 0.150 0.000 1.137 21 T HN 0.680 nan 8.240 nan 0.000 0.511 22 c N 3.235 122.022 118.600 0.312 0.000 2.505 22 c HA 0.788 5.356 4.570 -0.003 0.000 0.342 22 c C -0.501 173.652 174.090 0.106 0.000 1.121 22 c CA -0.578 55.847 56.329 0.159 0.000 1.306 22 c CB -0.032 42.474 42.510 -0.007 0.000 1.897 22 c HN 1.216 nan 8.230 nan 0.000 0.446 23 R N 3.795 124.341 120.500 0.077 0.000 2.912 23 R HA 0.857 5.195 4.340 -0.003 0.000 0.262 23 R C -0.833 175.490 176.300 0.038 0.000 1.057 23 R CA -0.446 55.688 56.100 0.057 0.000 0.981 23 R CB 1.636 31.971 30.300 0.057 0.000 1.201 23 R HN 0.565 nan 8.270 nan 0.000 0.484 24 S N -0.580 115.136 115.700 0.027 0.000 2.578 24 S HA 0.168 4.636 4.470 -0.003 0.000 0.301 24 S C 0.757 175.363 174.600 0.010 0.000 1.091 24 S CA -0.516 57.692 58.200 0.014 0.000 1.032 24 S CB 1.495 64.695 63.200 0.001 0.000 1.064 24 S HN 0.685 nan 8.310 nan 0.000 0.508 25 S N 1.461 117.163 115.700 0.005 0.000 2.603 25 S HA -0.043 4.426 4.470 -0.003 0.000 0.229 25 S C 1.228 175.824 174.600 -0.007 0.000 0.972 25 S CA 0.878 59.078 58.200 0.001 0.000 0.935 25 S CB -0.806 62.394 63.200 -0.000 0.000 0.769 25 S HN 0.858 nan 8.310 nan 0.000 0.536 26 T N -2.168 112.379 114.554 -0.012 0.000 3.122 26 T HA 0.564 4.913 4.350 -0.003 0.000 0.250 26 T C 1.149 175.842 174.700 -0.011 0.000 1.067 26 T CA 0.172 62.261 62.100 -0.018 0.000 0.966 26 T CB -0.336 68.514 68.868 -0.030 0.000 1.002 26 T HN 1.073 nan 8.240 nan 0.000 0.542 27 G N 2.155 110.953 108.800 -0.003 0.000 2.545 27 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.216 27 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.216 27 G C 0.058 174.960 174.900 0.003 0.000 1.314 27 G CA -0.209 44.892 45.100 0.001 0.000 0.906 27 G HN 1.357 nan 8.290 nan 0.000 0.563 28 T N -1.622 112.935 114.554 0.005 0.000 2.897 28 T HA 0.312 4.660 4.350 -0.003 0.000 0.304 28 T C 0.716 175.421 174.700 0.007 0.000 1.051 28 T CA 0.320 62.426 62.100 0.010 0.000 1.132 28 T CB 0.546 69.419 68.868 0.008 0.000 1.066 28 T HN 1.709 nan 8.240 nan 0.000 0.518 29 V N 4.620 124.546 119.914 0.020 0.000 2.607 29 V HA 0.583 4.701 4.120 -0.003 0.000 0.289 29 V C 1.117 177.221 176.094 0.015 0.000 1.053 29 V CA -0.182 62.129 62.300 0.019 0.000 0.996 29 V CB 1.149 32.999 31.823 0.045 0.000 0.995 29 V HN 1.342 nan 8.190 nan 0.000 0.476 30 T N 0.345 114.897 114.554 -0.003 0.000 2.858 30 T HA 0.322 4.670 4.350 -0.003 0.000 0.285 30 T C 0.950 175.635 174.700 -0.024 0.000 1.052 30 T CA -0.164 61.930 62.100 -0.010 0.000 1.009 30 T CB 1.577 70.429 68.868 -0.026 0.000 1.241 30 T HN 0.350 nan 8.240 nan 0.000 0.542 31 S N -0.028 115.656 115.700 -0.028 0.000 2.419 31 S HA 0.058 4.527 4.470 -0.003 0.000 0.233 31 S C 2.177 176.659 174.600 -0.197 0.000 1.016 31 S CA 1.099 59.273 58.200 -0.043 0.000 0.974 31 S CB -0.851 62.346 63.200 -0.006 0.000 0.786 31 S HN 0.954 nan 8.310 nan 0.000 0.492 32 G N 1.356 110.029 108.800 -0.211 0.000 2.598 32 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.215 32 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.215 32 G C 1.045 175.702 174.900 -0.406 0.000 1.131 32 G CA 0.192 45.083 45.100 -0.347 0.000 0.785 32 G HN 0.540 nan 8.290 nan 0.000 0.539 33 N N 0.260 118.827 118.700 -0.221 0.000 2.467 33 N HA 0.015 4.753 4.740 -0.003 0.000 0.184 33 N C 0.017 175.543 175.510 0.026 0.000 1.106 33 N CA -0.189 52.808 53.050 -0.089 0.000 0.892 33 N CB -0.000 38.470 38.487 -0.028 0.000 0.969 33 N HN 0.228 nan 8.380 nan 0.000 0.454 34 H N -0.634 118.502 119.070 0.111 0.000 2.527 34 H HA -0.179 4.375 4.556 -0.003 0.000 0.321 34 H C 0.088 175.570 175.328 0.256 0.000 1.092 34 H CA 0.528 56.677 56.048 0.168 0.000 1.118 34 H CB -1.966 27.894 29.762 0.163 0.000 1.536 34 H HN 0.313 nan 8.280 nan 0.000 0.407 35 A N 1.487 124.460 122.820 0.256 0.000 2.580 35 A HA 0.101 4.419 4.320 -0.003 0.000 0.244 35 A C 0.718 178.393 177.584 0.153 0.000 1.045 35 A CA 0.301 52.442 52.037 0.174 0.000 0.761 35 A CB 0.130 19.215 19.000 0.142 0.000 0.962 35 A HN 0.487 nan 8.150 nan 0.000 0.512 36 N N 0.918 119.618 118.700 0.001 0.000 2.361 36 N HA 0.645 5.383 4.740 -0.003 0.000 0.302 36 N C -1.444 173.944 175.510 -0.204 0.000 1.074 36 N CA -0.165 52.851 53.050 -0.056 0.000 0.850 36 N CB 1.104 39.448 38.487 -0.239 0.000 1.228 36 N HN 0.706 nan 8.380 nan 0.000 0.491 37 W N 1.383 122.742 121.300 0.097 0.000 2.656 37 W HA 0.601 5.259 4.660 -0.004 0.000 0.327 37 W C -0.479 176.134 176.519 0.157 0.000 1.041 37 W CA -0.790 56.654 57.345 0.164 0.000 1.229 37 W CB 1.176 30.741 29.460 0.175 0.000 1.397 37 W HN 0.193 nan 8.180 nan 0.000 0.479 38 V N 0.138 120.318 119.914 0.443 0.000 3.001 38 V HA 0.629 4.747 4.120 -0.003 0.000 0.314 38 V C -0.832 175.468 176.094 0.344 0.000 1.099 38 V CA -1.286 61.226 62.300 0.354 0.000 0.989 38 V CB 1.722 33.771 31.823 0.377 0.000 1.040 38 V HN 0.613 nan 8.190 nan 0.000 0.434 39 Q N 1.327 121.208 119.800 0.136 0.000 2.316 39 Q HA 0.495 4.833 4.340 -0.003 0.000 0.264 39 Q C -0.968 174.904 176.000 -0.214 0.000 0.987 39 Q CA -0.442 55.245 55.803 -0.194 0.000 0.852 39 Q CB 2.117 30.679 28.738 -0.292 0.000 1.287 39 Q HN 0.977 nan 8.270 nan 0.000 0.448 40 E N 4.140 124.115 120.200 -0.375 0.000 2.114 40 E HA 0.293 4.641 4.350 -0.003 0.000 0.266 40 E C -1.215 175.150 176.600 -0.392 0.000 0.896 40 E CA -0.327 55.681 56.400 -0.654 0.000 0.750 40 E CB 1.057 30.411 29.700 -0.577 0.000 1.121 40 E HN 0.445 nan 8.360 nan 0.000 0.413 41 K N 3.917 124.121 120.400 -0.327 0.000 2.211 41 K HA 0.462 4.780 4.320 -0.003 0.000 0.237 41 K C -2.483 174.024 176.600 -0.155 0.000 1.002 41 K CA -2.214 53.964 56.287 -0.181 0.000 0.885 41 K CB 1.304 33.729 32.500 -0.124 0.000 1.136 41 K HN 0.347 nan 8.250 nan 0.000 0.448 42 P HA -0.052 nan 4.420 nan 0.000 0.268 42 P C -1.182 176.040 177.300 -0.129 0.000 1.208 42 P CA 0.466 63.501 63.100 -0.108 0.000 0.777 42 P CB 0.285 31.935 31.700 -0.084 0.000 0.875 43 D N 1.060 121.340 120.400 -0.199 0.000 2.746 43 D HA -0.184 4.454 4.640 -0.003 0.000 0.236 43 D C -0.286 175.928 176.300 -0.144 0.000 1.129 43 D CA 0.756 54.614 54.000 -0.237 0.000 0.691 43 D CB -1.944 38.791 40.800 -0.109 0.000 1.077 43 D HN 0.642 nan 8.370 nan 0.000 0.432 44 H N -3.002 116.069 119.070 0.003 0.000 2.770 44 H HA -0.201 4.352 4.556 -0.004 0.000 0.309 44 H C 0.047 175.427 175.328 0.087 0.000 1.206 44 H CA 0.548 56.637 56.048 0.069 0.000 1.147 44 H CB -1.629 28.214 29.762 0.135 0.000 1.422 44 H HN 0.207 nan 8.280 nan 0.000 0.420 45 L N 1.141 122.381 121.223 0.029 0.000 2.282 45 L HA 0.306 4.644 4.340 -0.003 0.000 0.287 45 L C 0.345 177.191 176.870 -0.040 0.000 1.075 45 L CA 0.312 55.171 54.840 0.031 0.000 0.839 45 L CB -0.163 41.881 42.059 -0.024 0.000 1.219 45 L HN 0.048 nan 8.230 nan 0.000 0.434 46 F N 1.210 121.175 119.950 0.025 0.000 2.425 46 F HA 0.626 5.150 4.527 -0.004 0.000 0.331 46 F C 0.769 176.567 175.800 -0.003 0.000 1.085 46 F CA -0.382 57.626 58.000 0.014 0.000 1.028 46 F CB 1.883 40.887 39.000 0.007 0.000 1.177 46 F HN 0.231 nan 8.300 nan 0.000 0.487 47 T N 1.462 116.116 114.554 0.167 0.000 2.848 47 T HA 0.517 4.865 4.350 -0.003 0.000 0.285 47 T C 0.052 174.802 174.700 0.083 0.000 0.995 47 T CA -0.874 61.272 62.100 0.076 0.000 0.970 47 T CB 1.529 70.395 68.868 -0.004 0.000 0.976 47 T HN 0.839 nan 8.240 nan 0.000 0.441 48 G N 1.485 110.316 108.800 0.051 0.000 2.406 48 G HA2 0.456 4.414 3.960 -0.003 0.000 0.251 48 G HA3 0.456 4.414 3.960 -0.003 0.000 0.251 48 G C 0.208 175.117 174.900 0.015 0.000 1.271 48 G CA -0.204 44.920 45.100 0.040 0.000 0.859 48 G HN 0.548 nan 8.290 nan 0.000 0.540 49 L N 1.794 123.044 121.223 0.044 0.000 2.588 49 L HA 0.480 4.818 4.340 -0.003 0.000 0.194 49 L C 0.404 177.305 176.870 0.052 0.000 1.070 49 L CA 0.605 55.431 54.840 -0.023 0.000 0.852 49 L CB 0.193 42.226 42.059 -0.043 0.000 1.199 49 L HN 0.323 nan 8.230 nan 0.000 0.486 50 I N -0.467 120.200 120.570 0.161 0.000 2.533 50 I HA 0.569 4.738 4.170 -0.003 0.000 0.290 50 I C 0.005 176.231 176.117 0.183 0.000 1.056 50 I CA -0.431 60.988 61.300 0.198 0.000 1.057 50 I CB 1.061 39.253 38.000 0.320 0.000 1.240 50 I HN 0.128 nan 8.210 nan 0.000 0.423 51 G N 2.486 111.362 108.800 0.126 0.000 2.498 51 G HA2 0.485 4.444 3.960 -0.003 0.000 0.312 51 G HA3 0.485 4.444 3.960 -0.003 0.000 0.312 51 G C -0.447 174.536 174.900 0.139 0.000 1.230 51 G CA -0.328 44.829 45.100 0.095 0.000 0.968 51 G HN 0.652 nan 8.290 nan 0.000 0.481 52 D N -0.436 120.069 120.400 0.176 0.000 2.735 52 D HA -0.209 4.429 4.640 -0.003 0.000 0.235 52 D C 1.341 177.769 176.300 0.215 0.000 1.175 52 D CA 1.846 55.982 54.000 0.227 0.000 0.683 52 D CB -1.049 39.842 40.800 0.150 0.000 1.008 52 D HN 0.824 nan 8.370 nan 0.000 0.416 53 T N -0.961 113.735 114.554 0.236 0.000 12.209 53 T HA -0.370 3.978 4.350 -0.003 0.000 0.417 53 T C 0.882 175.713 174.700 0.218 0.000 1.458 53 T CA 2.063 64.299 62.100 0.227 0.000 2.409 53 T CB -1.351 67.620 68.868 0.171 0.000 2.842 53 T HN 0.767 nan 8.240 nan 0.000 0.841 54 N N 0.150 118.950 118.700 0.166 0.000 2.217 54 N HA 0.117 4.855 4.740 -0.003 0.000 0.239 54 N C -1.044 174.531 175.510 0.110 0.000 1.330 54 N CA -0.537 52.593 53.050 0.133 0.000 0.838 54 N CB 0.555 39.103 38.487 0.102 0.000 1.287 54 N HN 0.259 nan 8.380 nan 0.000 0.498 55 N N 1.918 120.684 118.700 0.111 0.000 2.419 55 N HA 0.189 4.927 4.740 -0.003 0.000 0.264 55 N C -0.396 175.163 175.510 0.082 0.000 1.031 55 N CA -0.183 52.916 53.050 0.083 0.000 0.951 55 N CB 1.218 39.745 38.487 0.066 0.000 1.101 55 N HN 0.173 nan 8.380 nan 0.000 0.488 56 R N 0.989 121.532 120.500 0.073 0.000 2.537 56 R HA 0.279 4.617 4.340 -0.003 0.000 0.280 56 R C 0.498 176.825 176.300 0.045 0.000 1.058 56 R CA -0.162 55.978 56.100 0.067 0.000 1.057 56 R CB 0.449 30.792 30.300 0.072 0.000 0.973 56 R HN 0.604 nan 8.270 nan 0.000 0.438 57 A N 5.477 128.316 122.820 0.031 0.000 2.346 57 A HA 0.261 4.579 4.320 -0.003 0.000 0.252 57 A C -1.928 175.665 177.584 0.014 0.000 1.089 57 A CA -1.303 50.743 52.037 0.015 0.000 0.797 57 A CB -0.308 18.694 19.000 0.004 0.000 1.047 57 A HN 0.540 nan 8.150 nan 0.000 0.494 58 P HA 0.074 nan 4.420 nan 0.000 0.256 58 P C 0.731 178.039 177.300 0.013 0.000 1.173 58 P CA 1.807 64.914 63.100 0.011 0.000 0.768 58 P CB -0.044 31.659 31.700 0.006 0.000 0.758 59 G N 1.907 110.720 108.800 0.022 0.000 2.147 59 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.244 59 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.244 59 G C 0.009 174.930 174.900 0.035 0.000 1.005 59 G CA -0.229 44.887 45.100 0.027 0.000 0.713 59 G HN 0.532 nan 8.290 nan 0.000 0.515 60 V N 1.538 121.474 119.914 0.036 0.000 2.498 60 V HA 0.410 4.528 4.120 -0.003 0.000 0.279 60 V C -1.043 175.129 176.094 0.130 0.000 1.048 60 V CA -1.374 60.953 62.300 0.045 0.000 0.967 60 V CB 1.273 33.089 31.823 -0.012 0.000 0.988 60 V HN 0.198 nan 8.190 nan 0.000 0.473 61 P HA 0.042 nan 4.420 nan 0.000 0.266 61 P C 0.488 177.921 177.300 0.221 0.000 1.193 61 P CA 0.079 63.316 63.100 0.228 0.000 0.770 61 P CB 0.575 32.443 31.700 0.279 0.000 0.836 62 A N 3.695 126.583 122.820 0.112 0.000 2.168 62 A HA -0.159 4.159 4.320 -0.003 0.000 0.215 62 A C 1.870 179.476 177.584 0.036 0.000 1.152 62 A CA 0.942 53.025 52.037 0.077 0.000 0.716 62 A CB -0.812 18.212 19.000 0.040 0.000 0.794 62 A HN 0.680 nan 8.150 nan 0.000 0.465 63 R N -1.770 118.717 120.500 -0.022 0.000 2.285 63 R HA 0.036 4.374 4.340 -0.003 0.000 0.213 63 R C -0.674 175.459 176.300 -0.279 0.000 1.068 63 R CA 0.363 56.360 56.100 -0.171 0.000 1.004 63 R CB -0.444 29.690 30.300 -0.276 0.000 0.873 63 R HN 0.313 nan 8.270 nan 0.000 0.467 64 F N 2.175 122.106 119.950 -0.031 0.000 2.405 64 F HA 0.284 4.809 4.527 -0.003 0.000 0.355 64 F C 0.250 176.017 175.800 -0.056 0.000 1.121 64 F CA -0.347 57.621 58.000 -0.054 0.000 1.112 64 F CB 1.583 40.574 39.000 -0.015 0.000 1.126 64 F HN 0.071 nan 8.300 nan 0.000 0.481 65 S N 1.548 117.283 115.700 0.058 0.000 2.569 65 S HA 0.922 5.390 4.470 -0.003 0.000 0.280 65 S C -0.538 174.046 174.600 -0.028 0.000 1.111 65 S CA -0.962 57.256 58.200 0.030 0.000 0.887 65 S CB 1.822 65.026 63.200 0.006 0.000 1.095 65 S HN 0.816 nan 8.310 nan 0.000 0.476 66 G N 0.443 109.252 108.800 0.016 0.000 2.452 66 G HA2 0.708 4.666 3.960 -0.003 0.000 0.324 66 G HA3 0.708 4.666 3.960 -0.003 0.000 0.324 66 G C -0.634 174.310 174.900 0.074 0.000 1.214 66 G CA -0.570 44.548 45.100 0.030 0.000 0.947 66 G HN 1.465 nan 8.290 nan 0.000 0.478 67 S N 0.454 116.208 115.700 0.089 0.000 2.625 67 S HA 0.667 5.135 4.470 -0.003 0.000 0.271 67 S C -1.139 173.531 174.600 0.118 0.000 1.161 67 S CA -0.928 57.324 58.200 0.087 0.000 0.820 67 S CB 1.309 64.537 63.200 0.046 0.000 1.137 67 S HN 0.543 nan 8.310 nan 0.000 0.470 68 L N 1.395 122.676 121.223 0.097 0.000 2.272 68 L HA 0.553 4.892 4.340 -0.003 0.000 0.289 68 L C -0.895 176.018 176.870 0.070 0.000 1.032 68 L CA -0.635 54.264 54.840 0.097 0.000 0.810 68 L CB 1.028 43.135 42.059 0.080 0.000 1.205 68 L HN 0.600 nan 8.230 nan 0.000 0.422 69 I N 3.666 124.279 120.570 0.070 0.000 2.371 69 I HA 0.375 4.543 4.170 -0.003 0.000 0.282 69 I C 1.003 177.148 176.117 0.046 0.000 1.031 69 I CA -0.102 61.226 61.300 0.048 0.000 1.180 69 I CB 0.973 38.997 38.000 0.040 0.000 1.336 69 I HN 0.919 nan 8.210 nan 0.000 0.467 70 G N 6.106 114.928 108.800 0.037 0.000 2.720 70 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.293 70 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.293 70 G C 0.453 175.375 174.900 0.036 0.000 1.256 70 G CA 0.512 45.631 45.100 0.032 0.000 0.974 70 G HN 0.734 nan 8.290 nan 0.000 0.551 71 D N 1.389 121.811 120.400 0.038 0.000 2.440 71 D HA 0.290 4.928 4.640 -0.003 0.000 0.216 71 D C 0.618 176.947 176.300 0.049 0.000 1.150 71 D CA 0.353 54.375 54.000 0.036 0.000 0.832 71 D CB 0.359 41.175 40.800 0.027 0.000 0.992 71 D HN 0.614 nan 8.370 nan 0.000 0.502 72 K N 0.132 120.572 120.400 0.067 0.000 2.385 72 K HA 0.715 5.033 4.320 -0.003 0.000 0.248 72 K C -0.765 175.913 176.600 0.130 0.000 0.955 72 K CA -0.958 55.385 56.287 0.094 0.000 0.816 72 K CB 2.643 35.202 32.500 0.099 0.000 1.250 72 K HN 0.024 nan 8.250 nan 0.000 0.434 73 A N 0.994 123.923 122.820 0.181 0.000 2.302 73 A HA 0.802 5.121 4.320 -0.003 0.000 0.285 73 A C -0.856 176.966 177.584 0.396 0.000 1.105 73 A CA -0.328 51.876 52.037 0.278 0.000 0.816 73 A CB 0.819 20.006 19.000 0.313 0.000 1.067 73 A HN 0.710 nan 8.150 nan 0.000 0.489 74 A N 0.563 123.602 122.820 0.365 0.000 2.549 74 A HA 0.643 4.961 4.320 -0.003 0.000 0.297 74 A C -1.443 176.051 177.584 -0.150 0.000 1.061 74 A CA -0.408 51.735 52.037 0.177 0.000 0.690 74 A CB 1.219 20.254 19.000 0.057 0.000 1.287 74 A HN 1.577 nan 8.150 nan 0.000 0.402 75 L N 1.134 121.956 121.223 -0.668 0.000 2.322 75 L HA 0.802 5.140 4.340 -0.003 0.000 0.281 75 L C -0.399 176.195 176.870 -0.461 0.000 1.014 75 L CA 0.367 54.702 54.840 -0.841 0.000 0.815 75 L CB 2.104 43.224 42.059 -1.565 0.000 1.247 75 L HN 0.681 nan 8.230 nan 0.000 0.421 76 T N 6.104 120.483 114.554 -0.291 0.000 2.829 76 T HA 0.615 4.963 4.350 -0.003 0.000 0.280 76 T C -0.381 174.174 174.700 -0.242 0.000 0.999 76 T CA -0.181 61.785 62.100 -0.224 0.000 0.983 76 T CB 1.042 69.822 68.868 -0.146 0.000 0.968 76 T HN 0.406 nan 8.240 nan 0.000 0.446 77 I N 2.851 123.249 120.570 -0.287 0.000 2.355 77 I HA 0.288 4.456 4.170 -0.003 0.000 0.288 77 I C 0.095 176.042 176.117 -0.283 0.000 0.999 77 I CA -0.687 60.371 61.300 -0.404 0.000 1.163 77 I CB 1.613 39.318 38.000 -0.492 0.000 1.316 77 I HN 0.497 nan 8.210 nan 0.000 0.454 78 T N 4.525 118.930 114.554 -0.247 0.000 2.738 78 T HA 0.465 4.813 4.350 -0.003 0.000 0.298 78 T C 0.565 175.168 174.700 -0.161 0.000 0.962 78 T CA -0.361 61.640 62.100 -0.165 0.000 0.972 78 T CB 0.941 69.738 68.868 -0.118 0.000 0.928 78 T HN 1.032 nan 8.240 nan 0.000 0.474 79 G N 2.770 111.489 108.800 -0.134 0.000 2.643 79 G HA2 0.092 4.050 3.960 -0.003 0.000 0.280 79 G HA3 0.092 4.050 3.960 -0.003 0.000 0.280 79 G C 0.102 174.923 174.900 -0.132 0.000 1.120 79 G CA -0.568 44.467 45.100 -0.108 0.000 1.165 79 G HN 1.126 nan 8.290 nan 0.000 0.540 80 A N 1.450 124.193 122.820 -0.128 0.000 2.477 80 A HA 0.635 4.954 4.320 -0.003 0.000 0.246 80 A C 0.603 178.151 177.584 -0.060 0.000 1.078 80 A CA 0.201 52.164 52.037 -0.123 0.000 0.770 80 A CB 0.487 19.428 19.000 -0.099 0.000 1.011 80 A HN 0.588 nan 8.150 nan 0.000 0.494 81 Q N 1.777 121.553 119.800 -0.040 0.000 2.226 81 Q HA 0.316 4.654 4.340 -0.003 0.000 0.256 81 Q C -1.939 174.084 176.000 0.039 0.000 0.962 81 Q CA -2.147 53.656 55.803 0.001 0.000 0.887 81 Q CB 0.972 29.717 28.738 0.011 0.000 1.282 81 Q HN 0.408 nan 8.270 nan 0.000 0.449 82 P HA -0.177 nan 4.420 nan 0.000 0.218 82 P C 0.833 178.181 177.300 0.080 0.000 1.148 82 P CA 1.249 64.387 63.100 0.063 0.000 0.822 82 P CB 0.331 32.054 31.700 0.038 0.000 0.784 83 E N -0.667 119.578 120.200 0.074 0.000 2.516 83 E HA -0.143 4.205 4.350 -0.003 0.000 0.199 83 E C 0.332 177.017 176.600 0.141 0.000 1.069 83 E CA 0.900 57.353 56.400 0.088 0.000 0.876 83 E CB -0.757 28.988 29.700 0.076 0.000 0.843 83 E HN 0.285 nan 8.360 nan 0.000 0.530 84 D N 1.597 122.104 120.400 0.177 0.000 2.340 84 D HA -0.038 4.600 4.640 -0.003 0.000 0.220 84 D C 0.130 176.612 176.300 0.303 0.000 1.039 84 D CA 0.192 54.371 54.000 0.298 0.000 0.866 84 D CB -0.078 40.878 40.800 0.261 0.000 0.913 84 D HN 0.416 nan 8.370 nan 0.000 0.523 85 E N 0.969 121.293 120.200 0.207 0.000 2.292 85 E HA 0.300 4.648 4.350 -0.003 0.000 0.265 85 E C -0.596 176.097 176.600 0.156 0.000 1.093 85 E CA -0.259 56.265 56.400 0.207 0.000 0.922 85 E CB 0.250 30.075 29.700 0.209 0.000 1.001 85 E HN 0.111 nan 8.360 nan 0.000 0.444 86 A N 4.318 127.221 122.820 0.139 0.000 2.511 86 A HA 0.482 4.800 4.320 -0.003 0.000 0.293 86 A C -1.400 176.103 177.584 -0.134 0.000 1.098 86 A CA -0.848 51.143 52.037 -0.077 0.000 0.643 86 A CB 0.743 19.551 19.000 -0.320 0.000 1.302 86 A HN 0.552 nan 8.150 nan 0.000 0.446 87 I N 0.539 120.944 120.570 -0.276 0.000 2.359 87 I HA 0.449 4.617 4.170 -0.003 0.000 0.294 87 I C -1.363 174.474 176.117 -0.468 0.000 0.987 87 I CA -0.313 60.826 61.300 -0.269 0.000 1.225 87 I CB 1.272 39.130 38.000 -0.236 0.000 1.366 87 I HN 0.556 nan 8.210 nan 0.000 0.466 88 Y N 5.577 125.777 120.300 -0.167 0.000 2.335 88 Y HA 0.507 5.056 4.550 -0.002 0.000 0.338 88 Y C -0.554 175.306 175.900 -0.066 0.000 0.977 88 Y CA -0.467 57.662 58.100 0.048 0.000 1.114 88 Y CB 1.234 39.812 38.460 0.196 0.000 1.182 88 Y HN 0.301 nan 8.280 nan 0.000 0.463 89 F N 2.657 122.851 119.950 0.407 0.000 2.480 89 F HA 0.593 5.118 4.527 -0.004 0.000 0.329 89 F C 0.202 176.092 175.800 0.151 0.000 1.091 89 F CA -1.057 57.135 58.000 0.320 0.000 0.972 89 F CB 1.130 40.351 39.000 0.369 0.000 1.150 89 F HN 0.525 nan 8.300 nan 0.000 0.467 90 c N 1.251 119.862 118.600 0.019 0.000 2.470 90 c HA 1.012 5.580 4.570 -0.003 0.000 0.341 90 c C -0.318 173.660 174.090 -0.187 0.000 1.190 90 c CA -0.669 55.352 56.329 -0.513 0.000 1.904 90 c CB 0.619 42.388 42.510 -1.234 0.000 2.354 90 c HN 1.101 nan 8.230 nan 0.000 0.509 91 A N 1.818 124.469 122.820 -0.282 0.000 2.539 91 A HA 0.871 5.189 4.320 -0.003 0.000 0.296 91 A C -1.711 175.910 177.584 0.061 0.000 1.073 91 A CA -0.475 51.419 52.037 -0.238 0.000 0.700 91 A CB 1.238 19.809 19.000 -0.716 0.000 1.296 91 A HN 0.917 nan 8.150 nan 0.000 0.405 92 L N 1.059 122.388 121.223 0.176 0.000 2.386 92 L HA 0.444 4.782 4.340 -0.003 0.000 0.271 92 L C -0.642 176.271 176.870 0.072 0.000 0.993 92 L CA -0.322 54.614 54.840 0.161 0.000 0.819 92 L CB 1.744 43.825 42.059 0.035 0.000 1.294 92 L HN 0.823 nan 8.230 nan 0.000 0.414 93 W N 5.537 126.534 121.300 -0.505 0.000 2.437 93 W HA 0.441 5.099 4.660 -0.003 0.000 0.312 93 W C -1.092 175.195 176.519 -0.388 0.000 1.242 93 W CA -0.426 56.400 57.345 -0.864 0.000 1.340 93 W CB 1.320 30.154 29.460 -1.042 0.000 1.327 93 W HN 0.605 nan 8.180 nan 0.000 0.476 94 C N 8.159 127.119 119.300 -0.567 0.000 2.551 94 C HA 0.261 4.719 4.460 -0.003 0.000 0.332 94 C C 0.473 175.160 174.990 -0.505 0.000 1.139 94 C CA -0.532 58.220 59.018 -0.443 0.000 1.328 94 C CB 0.463 28.069 27.740 -0.223 0.000 1.903 94 C HN 0.874 nan 8.230 nan 0.000 0.459 95 N N 4.220 122.646 118.700 -0.457 0.000 2.721 95 N HA -0.186 4.552 4.740 -0.003 0.000 0.249 95 N C 0.146 175.423 175.510 -0.387 0.000 1.072 95 N CA 1.444 54.304 53.050 -0.318 0.000 0.710 95 N CB -1.258 37.128 38.487 -0.168 0.000 0.993 95 N HN 0.929 nan 8.380 nan 0.000 0.547 96 N N -1.528 116.571 118.700 -1.002 0.000 2.725 96 N HA -0.239 4.499 4.740 -0.003 0.000 0.249 96 N C -1.233 173.520 175.510 -1.263 0.000 1.103 96 N CA 1.581 53.768 53.050 -1.438 0.000 0.707 96 N CB -1.524 36.636 38.487 -0.545 0.000 1.043 96 N HN 0.746 nan 8.380 nan 0.000 0.553 97 H N -1.884 116.586 119.070 -1.001 0.000 2.717 97 H HA 0.430 4.984 4.556 -0.003 0.000 0.366 97 H C -0.521 174.677 175.328 -0.217 0.000 1.132 97 H CA -0.465 55.375 56.048 -0.346 0.000 1.180 97 H CB 0.543 30.201 29.762 -0.173 0.000 1.678 97 H HN 0.099 nan 8.280 nan 0.000 0.537 98 W N 3.506 124.968 121.300 0.272 0.000 2.322 98 W HA 0.385 5.044 4.660 -0.002 0.000 0.307 98 W C -0.606 175.924 176.519 0.019 0.000 1.220 98 W CA -0.329 57.103 57.345 0.145 0.000 1.210 98 W CB 0.754 30.228 29.460 0.024 0.000 1.223 98 W HN 0.294 nan 8.180 nan 0.000 0.511 99 I N 4.837 125.510 120.570 0.172 0.000 2.406 99 I HA 0.321 4.489 4.170 -0.003 0.000 0.290 99 I C -0.604 175.560 176.117 0.077 0.000 0.999 99 I CA -1.695 59.690 61.300 0.142 0.000 1.124 99 I CB 0.403 38.448 38.000 0.075 0.000 1.289 99 I HN 0.174 nan 8.210 nan 0.000 0.441 100 F N 3.112 123.140 119.950 0.130 0.000 2.399 100 F HA 0.626 5.152 4.527 -0.002 0.000 0.334 100 F C 1.297 177.169 175.800 0.121 0.000 1.097 100 F CA -0.069 58.001 58.000 0.117 0.000 1.076 100 F CB 1.544 40.590 39.000 0.078 0.000 1.162 100 F HN 0.542 nan 8.300 nan 0.000 0.495 101 G N 0.559 109.562 108.800 0.338 0.000 2.621 101 G HA2 0.384 4.343 3.960 -0.003 0.000 0.271 101 G HA3 0.384 4.343 3.960 -0.003 0.000 0.271 101 G C 0.908 176.023 174.900 0.360 0.000 1.236 101 G CA -0.320 44.934 45.100 0.256 0.000 0.958 101 G HN 0.896 nan 8.290 nan 0.000 0.512 102 G N -1.652 107.302 108.800 0.258 0.000 2.985 102 G HA2 0.504 4.462 3.960 -0.003 0.000 0.209 102 G HA3 0.504 4.462 3.960 -0.003 0.000 0.209 102 G C 0.895 175.927 174.900 0.221 0.000 1.165 102 G CA 0.871 46.133 45.100 0.270 0.000 0.776 102 G HN 1.911 nan 8.290 nan 0.000 0.541 103 G N -1.195 107.648 108.800 0.072 0.000 2.719 103 G HA2 0.094 4.052 3.960 -0.003 0.000 0.686 103 G HA3 0.094 4.052 3.960 -0.003 0.000 0.686 103 G C -0.525 174.281 174.900 -0.157 0.000 1.201 103 G CA -0.408 44.435 45.100 -0.429 0.000 0.768 103 G HN 0.566 nan 8.290 nan 0.000 0.629 104 T N 2.633 117.134 114.554 -0.089 0.000 2.792 104 T HA 0.532 4.880 4.350 -0.003 0.000 0.280 104 T C 0.291 175.018 174.700 0.045 0.000 0.990 104 T CA -0.709 61.412 62.100 0.035 0.000 0.960 104 T CB 1.399 70.344 68.868 0.127 0.000 0.939 104 T HN 0.617 nan 8.240 nan 0.000 0.439 105 K N 2.645 123.059 120.400 0.023 0.000 2.310 105 K HA 0.363 4.681 4.320 -0.003 0.000 0.290 105 K C -0.602 176.045 176.600 0.079 0.000 1.077 105 K CA -0.684 55.625 56.287 0.036 0.000 0.922 105 K CB 0.595 33.093 32.500 -0.004 0.000 1.057 105 K HN 0.286 nan 8.250 nan 0.000 0.479 106 L N 3.024 124.346 121.223 0.165 0.000 2.272 106 L HA 0.243 4.581 4.340 -0.003 0.000 0.289 106 L C -0.596 176.346 176.870 0.119 0.000 1.032 106 L CA 0.215 55.139 54.840 0.140 0.000 0.810 106 L CB 1.561 43.741 42.059 0.201 0.000 1.205 106 L HN 0.452 nan 8.230 nan 0.000 0.422 107 T N 4.739 119.323 114.554 0.050 0.000 2.767 107 T HA 0.490 4.838 4.350 -0.003 0.000 0.288 107 T C -0.471 174.270 174.700 0.067 0.000 0.963 107 T CA -0.280 61.847 62.100 0.045 0.000 1.019 107 T CB 1.042 69.862 68.868 -0.080 0.000 0.923 107 T HN 0.357 nan 8.240 nan 0.000 0.468 108 V N 5.788 125.780 119.914 0.130 0.000 2.304 108 V HA 0.259 4.378 4.120 -0.003 0.000 0.278 108 V C 0.321 176.521 176.094 0.176 0.000 1.018 108 V CA -0.751 61.616 62.300 0.111 0.000 0.814 108 V CB 0.896 32.780 31.823 0.101 0.000 1.021 108 V HN 0.810 nan 8.190 nan 0.000 0.440 109 L N 4.666 125.987 121.223 0.162 0.000 2.694 109 L HA 0.087 4.425 4.340 -0.003 0.000 0.287 109 L C 1.687 178.672 176.870 0.192 0.000 1.249 109 L CA 0.426 55.419 54.840 0.254 0.000 1.177 109 L CB -0.183 41.975 42.059 0.165 0.000 1.435 109 L HN 0.785 nan 8.230 nan 0.000 0.440 110 G N 2.805 111.710 108.800 0.176 0.000 3.088 110 G HA2 0.108 4.066 3.960 -0.003 0.000 0.212 110 G HA3 0.108 4.066 3.960 -0.003 0.000 0.212 110 G C 0.370 175.263 174.900 -0.012 0.000 1.173 110 G CA 0.009 45.141 45.100 0.054 0.000 0.779 110 G HN 0.655 nan 8.290 nan 0.000 0.540 111 Q N -1.095 118.705 119.800 -0.001 0.000 2.633 111 Q HA 0.453 4.792 4.340 -0.003 0.000 0.289 111 Q C -3.347 172.705 176.000 0.088 0.000 0.940 111 Q CA -1.844 53.930 55.803 -0.048 0.000 0.785 111 Q CB 0.944 29.547 28.738 -0.224 0.000 1.467 111 Q HN -0.101 nan 8.270 nan 0.000 0.401 112 P HA 0.130 nan 4.420 nan 0.000 0.272 112 P C -1.016 176.445 177.300 0.268 0.000 1.223 112 P CA -0.253 62.934 63.100 0.145 0.000 0.784 112 P CB 0.508 32.257 31.700 0.082 0.000 0.923 113 K N 0.752 121.310 120.400 0.263 0.000 2.414 113 K HA 0.327 4.645 4.320 -0.003 0.000 0.272 113 K C 0.265 177.013 176.600 0.248 0.000 0.993 113 K CA 0.318 56.785 56.287 0.300 0.000 0.964 113 K CB 0.255 32.858 32.500 0.171 0.000 0.925 113 K HN 0.307 nan 8.250 nan 0.000 0.487 114 S N 0.735 116.606 115.700 0.286 0.000 2.538 114 S HA 0.290 4.758 4.470 -0.003 0.000 0.288 114 S C -0.912 173.777 174.600 0.149 0.000 1.108 114 S CA -0.715 57.594 58.200 0.183 0.000 0.971 114 S CB 1.459 64.755 63.200 0.159 0.000 1.041 114 S HN 0.501 nan 8.310 nan 0.000 0.483 115 S N 4.479 120.236 115.700 0.095 0.000 2.584 115 S HA 0.472 4.940 4.470 -0.003 0.000 0.273 115 S C -2.410 172.190 174.600 -0.001 0.000 1.311 115 S CA -0.876 57.351 58.200 0.045 0.000 1.034 115 S CB 0.701 63.944 63.200 0.070 0.000 0.939 115 S HN 0.645 nan 8.310 nan 0.000 0.513 116 P HA 0.115 nan 4.420 nan 0.000 0.268 116 P C -0.995 176.310 177.300 0.009 0.000 1.205 116 P CA -0.227 62.873 63.100 0.000 0.000 0.771 116 P CB 0.434 32.046 31.700 -0.147 0.000 0.858 117 S N 1.759 117.481 115.700 0.036 0.000 2.411 117 S HA 0.287 4.755 4.470 -0.003 0.000 0.294 117 S C 0.236 174.825 174.600 -0.018 0.000 1.115 117 S CA -0.550 57.653 58.200 0.006 0.000 1.071 117 S CB 0.164 63.374 63.200 0.016 0.000 0.967 117 S HN 0.187 nan 8.310 nan 0.000 0.488 118 V N 3.999 123.876 119.914 -0.062 0.000 2.472 118 V HA 0.584 4.702 4.120 -0.003 0.000 0.290 118 V C 0.252 176.261 176.094 -0.142 0.000 1.037 118 V CA -0.441 61.794 62.300 -0.108 0.000 0.908 118 V CB 1.842 33.583 31.823 -0.137 0.000 0.985 118 V HN 0.806 nan 8.190 nan 0.000 0.454 119 T N 5.385 119.821 114.554 -0.197 0.000 2.991 119 T HA 0.506 4.855 4.350 -0.003 0.000 0.303 119 T C -1.118 173.342 174.700 -0.400 0.000 1.015 119 T CA -0.317 61.581 62.100 -0.336 0.000 1.007 119 T CB 1.484 70.094 68.868 -0.431 0.000 1.034 119 T HN 0.423 nan 8.240 nan 0.000 0.446 120 L N 4.169 125.170 121.223 -0.370 0.000 2.305 120 L HA 0.747 5.085 4.340 -0.003 0.000 0.284 120 L C -1.670 175.056 176.870 -0.240 0.000 1.013 120 L CA -0.521 54.191 54.840 -0.213 0.000 0.819 120 L CB 0.240 42.249 42.059 -0.084 0.000 1.227 120 L HN 0.512 nan 8.230 nan 0.000 0.417 121 F N 6.404 126.388 119.950 0.056 0.000 2.443 121 F HA 0.641 5.167 4.527 -0.002 0.000 0.335 121 F C -1.836 173.980 175.800 0.026 0.000 1.104 121 F CA -1.921 56.102 58.000 0.039 0.000 1.013 121 F CB 1.077 40.091 39.000 0.023 0.000 1.136 121 F HN 0.433 nan 8.300 nan 0.000 0.470 122 P HA 0.220 nan 4.420 nan 0.000 0.274 122 P C -2.691 174.556 177.300 -0.089 0.000 1.246 122 P CA -1.472 61.655 63.100 0.045 0.000 0.795 122 P CB 0.085 31.862 31.700 0.130 0.000 1.006 123 P HA 0.036 nan 4.420 nan 0.000 0.267 123 P C 0.113 177.297 177.300 -0.193 0.000 1.200 123 P CA 0.205 63.095 63.100 -0.350 0.000 0.772 123 P CB 0.086 31.398 31.700 -0.646 0.000 0.855 124 S N 0.341 115.957 115.700 -0.140 0.000 2.610 124 S HA 0.180 4.648 4.470 -0.003 0.000 0.273 124 S C 1.211 175.766 174.600 -0.074 0.000 1.274 124 S CA -0.356 57.795 58.200 -0.082 0.000 1.023 124 S CB 0.647 63.802 63.200 -0.075 0.000 0.962 124 S HN 0.353 nan 8.310 nan 0.000 0.523 125 S N 1.918 117.598 115.700 -0.032 0.000 2.372 125 S HA -0.202 4.266 4.470 -0.003 0.000 0.227 125 S C 1.972 176.557 174.600 -0.026 0.000 1.044 125 S CA 1.604 59.795 58.200 -0.014 0.000 1.050 125 S CB -0.682 62.522 63.200 0.006 0.000 0.901 125 S HN 0.925 nan 8.310 nan 0.000 0.447 126 E N 1.702 121.883 120.200 -0.032 0.000 2.153 126 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 126 E C 1.886 178.459 176.600 -0.045 0.000 0.988 126 E CA 1.108 57.488 56.400 -0.033 0.000 0.811 126 E CB -0.407 29.273 29.700 -0.033 0.000 0.746 126 E HN 0.735 nan 8.360 nan 0.000 0.466 127 E N 0.937 121.097 120.200 -0.066 0.000 2.112 127 E HA -0.047 4.301 4.350 -0.003 0.000 0.190 127 E C 2.389 178.938 176.600 -0.085 0.000 0.979 127 E CA 0.203 56.553 56.400 -0.082 0.000 0.814 127 E CB 0.043 29.676 29.700 -0.111 0.000 0.762 127 E HN 0.228 nan 8.360 nan 0.000 0.460 128 L N 0.954 122.122 121.223 -0.092 0.000 2.131 128 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 128 L C 2.257 179.114 176.870 -0.021 0.000 1.092 128 L CA 1.183 55.980 54.840 -0.071 0.000 0.759 128 L CB -0.293 41.741 42.059 -0.043 0.000 0.903 128 L HN 0.149 nan 8.230 nan 0.000 0.435 129 E N -0.469 119.721 120.200 -0.017 0.000 2.209 129 E HA -0.216 4.132 4.350 -0.003 0.000 0.196 129 E C 1.896 178.489 176.600 -0.010 0.000 0.993 129 E CA 1.731 58.127 56.400 -0.006 0.000 0.819 129 E CB -0.085 29.611 29.700 -0.008 0.000 0.745 129 E HN 0.581 nan 8.360 nan 0.000 0.477 130 T N -3.225 111.316 114.554 -0.023 0.000 3.129 130 T HA 0.089 4.437 4.350 -0.003 0.000 0.251 130 T C 0.913 175.602 174.700 -0.018 0.000 1.117 130 T CA 0.720 62.807 62.100 -0.022 0.000 1.034 130 T CB -0.457 68.391 68.868 -0.032 0.000 0.968 130 T HN 0.341 nan 8.240 nan 0.000 0.526 131 N N -0.164 118.528 118.700 -0.013 0.000 2.937 131 N HA -0.121 4.617 4.740 -0.003 0.000 0.248 131 N C -0.164 175.339 175.510 -0.011 0.000 1.069 131 N CA 1.071 54.121 53.050 0.001 0.000 0.822 131 N CB -2.088 nan 38.487 nan 0.000 1.122 131 N HN 0.507 nan 8.380 nan 0.000 0.554 132 K N -0.954 119.420 120.400 -0.043 0.000 2.443 132 K HA 0.988 5.306 4.320 -0.003 0.000 0.251 132 K C -0.621 175.896 176.600 -0.138 0.000 0.972 132 K CA 0.027 56.273 56.287 -0.069 0.000 0.833 132 K CB 2.135 34.592 32.500 -0.071 0.000 1.317 132 K HN 1.251 nan 8.250 nan 0.000 0.441 133 A N 0.951 123.664 122.820 -0.177 0.000 2.429 133 A HA 0.616 4.934 4.320 -0.003 0.000 0.289 133 A C -1.113 176.307 177.584 -0.274 0.000 1.043 133 A CA -0.542 51.289 52.037 -0.344 0.000 0.722 133 A CB 1.158 19.863 19.000 -0.492 0.000 1.243 133 A HN 0.457 nan 8.150 nan 0.000 0.415 134 T N 3.084 117.482 114.554 -0.260 0.000 2.840 134 T HA 0.539 4.887 4.350 -0.003 0.000 0.287 134 T C -0.582 174.034 174.700 -0.139 0.000 0.991 134 T CA -0.189 61.821 62.100 -0.151 0.000 0.964 134 T CB 0.644 69.474 68.868 -0.063 0.000 0.954 134 T HN 0.433 nan 8.240 nan 0.000 0.438 135 L N 3.267 124.412 121.223 -0.131 0.000 2.312 135 L HA 0.622 4.960 4.340 -0.003 0.000 0.281 135 L C -0.239 176.750 176.870 0.199 0.000 1.070 135 L CA -0.576 54.270 54.840 0.010 0.000 0.805 135 L CB 1.365 43.444 42.059 0.033 0.000 1.174 135 L HN 0.362 nan 8.230 nan 0.000 0.434 136 V N 1.868 121.954 119.914 0.286 0.000 2.409 136 V HA 0.327 4.445 4.120 -0.003 0.000 0.291 136 V C -0.630 175.624 176.094 0.266 0.000 1.020 136 V CA -0.606 61.848 62.300 0.257 0.000 0.848 136 V CB 1.663 33.656 31.823 0.284 0.000 0.990 136 V HN 0.865 nan 8.190 nan 0.000 0.430 137 c N 5.699 124.381 118.600 0.137 0.000 2.301 137 c HA 0.750 5.318 4.570 -0.003 0.000 0.323 137 c C 0.672 174.728 174.090 -0.057 0.000 1.265 137 c CA -0.274 56.037 56.329 -0.030 0.000 1.503 137 c CB 0.182 42.553 42.510 -0.231 0.000 2.195 137 c HN 1.017 nan 8.230 nan 0.000 0.477 138 T N 3.956 118.493 114.554 -0.029 0.000 2.829 138 T HA 0.734 5.082 4.350 -0.003 0.000 0.282 138 T C -0.660 174.036 174.700 -0.008 0.000 0.990 138 T CA -0.487 61.624 62.100 0.018 0.000 1.028 138 T CB 0.946 69.879 68.868 0.110 0.000 0.951 138 T HN 0.543 nan 8.240 nan 0.000 0.460 139 I N 3.368 123.967 120.570 0.048 0.000 2.439 139 I HA 0.429 4.597 4.170 -0.003 0.000 0.283 139 I C 0.378 176.638 176.117 0.239 0.000 1.023 139 I CA -0.563 60.785 61.300 0.079 0.000 1.100 139 I CB 1.932 39.934 38.000 0.004 0.000 1.238 139 I HN 0.974 nan 8.210 nan 0.000 0.445 140 T N -0.294 114.377 114.554 0.196 0.000 2.907 140 T HA 0.443 4.791 4.350 -0.003 0.000 0.290 140 T C -0.091 174.707 174.700 0.164 0.000 1.066 140 T CA -0.655 61.544 62.100 0.166 0.000 1.012 140 T CB 1.910 70.823 68.868 0.074 0.000 1.184 140 T HN 0.586 nan 8.240 nan 0.000 0.522 141 D N 0.089 120.516 120.400 0.044 0.000 2.870 141 D HA -0.134 4.504 4.640 -0.003 0.000 0.228 141 D C -0.356 176.004 176.300 0.099 0.000 1.147 141 D CA 0.901 54.919 54.000 0.030 0.000 0.757 141 D CB -1.638 39.183 40.800 0.036 0.000 1.091 141 D HN 0.631 nan 8.370 nan 0.000 0.429 142 F N -0.523 119.433 119.950 0.010 0.000 2.397 142 F HA 0.681 5.206 4.527 -0.002 0.000 0.331 142 F C -0.362 175.538 175.800 0.166 0.000 1.090 142 F CA -1.309 56.627 58.000 -0.108 0.000 1.065 142 F CB 1.009 39.764 39.000 -0.408 0.000 1.184 142 F HN -0.090 nan 8.300 nan 0.000 0.499 143 Y N 2.891 123.314 120.300 0.205 0.000 2.399 143 Y HA 0.500 5.048 4.550 -0.003 0.000 0.327 143 Y C -3.000 173.123 175.900 0.372 0.000 1.111 143 Y CA -2.979 55.284 58.100 0.272 0.000 1.047 143 Y CB 2.228 40.794 38.460 0.176 0.000 1.259 143 Y HN 0.446 nan 8.280 nan 0.000 0.434 144 P HA 0.063 nan 4.420 nan 0.000 0.267 144 P C 0.059 177.363 177.300 0.005 0.000 1.195 144 P CA 0.660 63.512 63.100 -0.413 0.000 0.773 144 P CB 0.664 32.178 31.700 -0.309 0.000 0.837 145 G N 1.166 109.727 108.800 -0.399 0.000 3.541 145 G HA2 0.374 4.332 3.960 -0.003 0.000 0.253 145 G HA3 0.374 4.332 3.960 -0.003 0.000 0.253 145 G C -0.689 174.137 174.900 -0.124 0.000 1.017 145 G CA 0.001 44.708 45.100 -0.655 0.000 1.832 145 G HN 0.343 nan 8.290 nan 0.000 0.649 146 V N 0.367 120.370 119.914 0.148 0.000 2.623 146 V HA 0.614 4.732 4.120 -0.003 0.000 0.304 146 V C -0.730 175.394 176.094 0.051 0.000 1.054 146 V CA -0.724 61.608 62.300 0.053 0.000 0.882 146 V CB 1.971 33.769 31.823 -0.041 0.000 1.002 146 V HN 0.141 nan 8.190 nan 0.000 0.424 147 V N 3.967 123.843 119.914 -0.063 0.000 3.147 147 V HA 0.832 4.951 4.120 -0.003 0.000 0.306 147 V C -0.450 175.567 176.094 -0.127 0.000 1.209 147 V CA -0.180 62.006 62.300 -0.191 0.000 1.023 147 V CB 3.223 34.656 31.823 -0.650 0.000 1.059 147 V HN 1.030 nan 8.190 nan 0.000 0.435 148 T N 1.228 115.710 114.554 -0.120 0.000 2.863 148 T HA 0.848 5.196 4.350 -0.003 0.000 0.285 148 T C -1.081 173.552 174.700 -0.111 0.000 1.009 148 T CA -0.706 61.344 62.100 -0.082 0.000 0.989 148 T CB 1.689 70.522 68.868 -0.058 0.000 1.004 148 T HN 0.554 nan 8.240 nan 0.000 0.455 149 V N 2.251 122.113 119.914 -0.086 0.000 2.588 149 V HA 0.572 4.690 4.120 -0.003 0.000 0.304 149 V C -1.025 175.020 176.094 -0.083 0.000 1.042 149 V CA -0.752 61.466 62.300 -0.136 0.000 0.877 149 V CB 1.917 33.666 31.823 -0.123 0.000 0.996 149 V HN 1.001 nan 8.190 nan 0.000 0.425 150 D N 2.528 122.840 120.400 -0.146 0.000 2.738 150 D HA 0.423 5.061 4.640 -0.003 0.000 0.237 150 D C -1.434 174.814 176.300 -0.087 0.000 1.123 150 D CA -0.201 53.779 54.000 -0.034 0.000 0.856 150 D CB 2.626 43.408 40.800 -0.030 0.000 1.552 150 D HN 0.442 nan 8.370 nan 0.000 0.480 151 W N 1.320 122.623 121.300 0.005 0.000 2.632 151 W HA 0.393 5.051 4.660 -0.004 0.000 0.328 151 W C 0.234 176.757 176.519 0.007 0.000 1.044 151 W CA -0.667 56.691 57.345 0.021 0.000 1.225 151 W CB 1.801 31.289 29.460 0.046 0.000 1.396 151 W HN -0.131 nan 8.180 nan 0.000 0.499 152 K N 2.411 122.969 120.400 0.263 0.000 2.397 152 K HA 0.619 4.937 4.320 -0.003 0.000 0.253 152 K C -1.380 175.260 176.600 0.067 0.000 0.932 152 K CA -1.034 55.321 56.287 0.115 0.000 0.795 152 K CB 2.621 35.144 32.500 0.040 0.000 1.159 152 K HN 0.150 nan 8.250 nan 0.000 0.424 153 V N 2.993 122.867 119.914 -0.066 0.000 2.384 153 V HA 0.076 4.194 4.120 -0.003 0.000 0.287 153 V C -0.187 175.732 176.094 -0.291 0.000 1.020 153 V CA -0.621 61.495 62.300 -0.308 0.000 0.850 153 V CB 1.340 32.916 31.823 -0.410 0.000 0.987 153 V HN 0.842 nan 8.190 nan 0.000 0.436 154 D N 4.729 124.957 120.400 -0.287 0.000 2.720 154 D HA -0.223 4.415 4.640 -0.003 0.000 0.229 154 D C 1.450 177.702 176.300 -0.080 0.000 1.198 154 D CA 1.597 55.512 54.000 -0.141 0.000 0.639 154 D CB -0.786 39.980 40.800 -0.057 0.000 1.003 154 D HN 1.311 nan 8.370 nan 0.000 0.411 155 G N -0.550 108.208 108.800 -0.070 0.000 2.302 155 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.263 155 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.263 155 G C 0.577 175.458 174.900 -0.033 0.000 0.995 155 G CA 1.202 46.278 45.100 -0.040 0.000 0.622 155 G HN 0.959 nan 8.290 nan 0.000 0.538 156 T N 1.069 115.595 114.554 -0.045 0.000 2.832 156 T HA 0.567 4.915 4.350 -0.003 0.000 0.296 156 T C -1.964 172.728 174.700 -0.015 0.000 0.968 156 T CA -1.203 60.879 62.100 -0.029 0.000 1.107 156 T CB 2.105 70.952 68.868 -0.036 0.000 0.916 156 T HN 0.259 nan 8.240 nan 0.000 0.517 157 P HA 0.105 nan 4.420 nan 0.000 0.264 157 P C -0.381 176.940 177.300 0.035 0.000 1.193 157 P CA -0.298 62.820 63.100 0.030 0.000 0.763 157 P CB 0.412 32.128 31.700 0.026 0.000 0.810 158 V N 4.064 124.020 119.914 0.071 0.000 2.461 158 V HA 0.155 4.273 4.120 -0.003 0.000 0.275 158 V C 1.647 177.775 176.094 0.057 0.000 1.047 158 V CA 0.405 62.738 62.300 0.055 0.000 0.955 158 V CB 0.689 32.558 31.823 0.077 0.000 0.988 158 V HN 0.725 nan 8.190 nan 0.000 0.471 159 T N 0.341 114.915 114.554 0.032 0.000 2.985 159 T HA 0.374 4.723 4.350 -0.003 0.000 0.254 159 T C 0.496 175.210 174.700 0.024 0.000 1.021 159 T CA 0.681 62.801 62.100 0.034 0.000 0.957 159 T CB 0.301 69.185 68.868 0.027 0.000 1.047 159 T HN 0.894 nan 8.240 nan 0.000 0.511 160 Q N -0.235 119.570 119.800 0.009 0.000 2.423 160 Q HA 0.680 5.018 4.340 -0.003 0.000 0.278 160 Q C 0.755 176.740 176.000 -0.024 0.000 1.097 160 Q CA -0.503 55.301 55.803 0.001 0.000 0.809 160 Q CB 1.083 nan 28.738 nan 0.000 1.391 160 Q HN 1.244 nan 8.270 nan 0.000 0.428 161 G N -0.158 108.624 108.800 -0.030 0.000 2.175 161 G HA2 0.010 3.968 3.960 -0.003 0.000 0.244 161 G HA3 0.010 3.968 3.960 -0.003 0.000 0.244 161 G C 0.092 174.928 174.900 -0.108 0.000 0.982 161 G CA 0.647 45.711 45.100 -0.060 0.000 0.641 161 G HN 1.582 nan 8.290 nan 0.000 0.527 162 M N -0.248 119.297 119.600 -0.091 0.000 2.598 162 M HA 0.941 5.420 4.480 -0.003 0.000 0.317 162 M C -0.544 175.784 176.300 0.047 0.000 1.179 162 M CA -1.203 54.032 55.300 -0.109 0.000 0.936 162 M CB 1.718 34.187 32.600 -0.219 0.000 1.713 162 M HN -0.099 nan 8.290 nan 0.000 0.460 163 E N 1.098 121.384 120.200 0.144 0.000 2.272 163 E HA 0.682 5.030 4.350 -0.003 0.000 0.269 163 E C -1.278 175.499 176.600 0.294 0.000 0.877 163 E CA -0.393 56.131 56.400 0.206 0.000 0.755 163 E CB 2.493 32.318 29.700 0.208 0.000 1.192 163 E HN 0.814 nan 8.360 nan 0.000 0.422 164 T N 1.090 115.782 114.554 0.230 0.000 2.886 164 T HA 0.409 4.757 4.350 -0.003 0.000 0.292 164 T C 0.035 174.844 174.700 0.181 0.000 1.012 164 T CA -0.837 61.386 62.100 0.205 0.000 0.982 164 T CB 1.502 70.468 68.868 0.163 0.000 1.018 164 T HN 0.485 nan 8.240 nan 0.000 0.451 165 T N 1.407 116.070 114.554 0.182 0.000 2.882 165 T HA 0.379 4.727 4.350 -0.003 0.000 0.287 165 T C 0.027 174.818 174.700 0.151 0.000 1.014 165 T CA -1.033 61.168 62.100 0.169 0.000 1.049 165 T CB 0.569 69.544 68.868 0.179 0.000 1.001 165 T HN 0.344 nan 8.240 nan 0.000 0.525 166 Q N 1.373 121.258 119.800 0.142 0.000 2.373 166 Q HA 0.264 4.603 4.340 -0.003 0.000 0.255 166 Q C -2.320 173.783 176.000 0.173 0.000 0.980 166 Q CA -1.831 54.057 55.803 0.142 0.000 0.882 166 Q CB 0.079 28.893 28.738 0.127 0.000 1.249 166 Q HN 0.529 nan 8.270 nan 0.000 0.438 167 P HA 0.012 nan 4.420 nan 0.000 0.262 167 P C -0.911 176.553 177.300 0.272 0.000 1.199 167 P CA 0.594 63.870 63.100 0.292 0.000 0.763 167 P CB 0.586 32.478 31.700 0.320 0.000 0.790 168 S N 2.587 118.412 115.700 0.208 0.000 2.549 168 S HA 0.382 4.850 4.470 -0.003 0.000 0.297 168 S C -0.111 174.479 174.600 -0.016 0.000 1.115 168 S CA -0.848 57.420 58.200 0.113 0.000 1.059 168 S CB 1.118 64.343 63.200 0.041 0.000 1.046 168 S HN 0.224 nan 8.310 nan 0.000 0.506 169 K N 2.165 122.444 120.400 -0.201 0.000 2.383 169 K HA 0.107 4.425 4.320 -0.003 0.000 0.286 169 K C 0.170 176.565 176.600 -0.342 0.000 1.051 169 K CA 0.283 56.231 56.287 -0.566 0.000 0.974 169 K CB 0.165 32.388 32.500 -0.462 0.000 0.968 169 K HN 0.519 nan 8.250 nan 0.000 0.475 170 Q N 1.174 120.755 119.800 -0.364 0.000 2.396 170 Q HA 0.062 4.400 4.340 -0.003 0.000 0.221 170 Q C 0.988 176.864 176.000 -0.206 0.000 1.025 170 Q CA 0.210 55.880 55.803 -0.222 0.000 0.946 170 Q CB 0.828 29.449 28.738 -0.194 0.000 1.224 170 Q HN 0.860 nan 8.270 nan 0.000 0.539 171 S N 0.162 115.777 115.700 -0.141 0.000 2.481 171 S HA -0.120 4.348 4.470 -0.003 0.000 0.231 171 S C 1.032 175.555 174.600 -0.127 0.000 0.996 171 S CA 1.004 59.131 58.200 -0.121 0.000 0.942 171 S CB -0.202 62.947 63.200 -0.084 0.000 0.768 171 S HN 0.734 nan 8.310 nan 0.000 0.520 172 N N 1.700 120.317 118.700 -0.139 0.000 2.322 172 N HA 0.036 4.774 4.740 -0.003 0.000 0.194 172 N C -0.048 175.345 175.510 -0.195 0.000 1.126 172 N CA 0.436 53.402 53.050 -0.139 0.000 0.845 172 N CB -1.187 37.231 38.487 -0.114 0.000 0.976 172 N HN 0.646 nan 8.380 nan 0.000 0.475 173 N N -1.209 117.344 118.700 -0.247 0.000 2.909 173 N HA -0.178 4.560 4.740 -0.003 0.000 0.242 173 N C -0.623 174.645 175.510 -0.404 0.000 0.975 173 N CA 0.726 53.578 53.050 -0.330 0.000 0.921 173 N CB -0.665 37.660 38.487 -0.270 0.000 1.112 173 N HN 0.432 nan 8.380 nan 0.000 0.581 174 K N -0.239 119.971 120.400 -0.318 0.000 2.440 174 K HA 0.442 4.760 4.320 -0.003 0.000 0.252 174 K C -0.442 175.930 176.600 -0.380 0.000 1.044 174 K CA 0.093 56.277 56.287 -0.172 0.000 0.962 174 K CB 0.345 32.785 32.500 -0.100 0.000 1.269 174 K HN -0.004 nan 8.250 nan 0.000 0.505 175 Y N -0.327 119.702 120.300 -0.453 0.000 2.633 175 Y HA 0.436 4.985 4.550 -0.002 0.000 0.339 175 Y C -0.065 175.345 175.900 -0.817 0.000 1.045 175 Y CA -1.089 56.606 58.100 -0.675 0.000 1.098 175 Y CB 1.796 39.689 38.460 -0.945 0.000 1.296 175 Y HN 0.440 nan 8.280 nan 0.000 0.494 176 M N 1.111 120.549 119.600 -0.270 0.000 2.531 176 M HA 1.014 5.492 4.480 -0.003 0.000 0.286 176 M C -1.785 174.668 176.300 0.254 0.000 1.232 176 M CA -0.852 54.470 55.300 0.036 0.000 0.877 176 M CB 2.910 35.525 32.600 0.025 0.000 1.726 176 M HN 0.646 nan 8.290 nan 0.000 0.463 177 A N 1.164 124.193 122.820 0.348 0.000 2.594 177 A HA 0.906 5.225 4.320 -0.003 0.000 0.295 177 A C -1.067 176.596 177.584 0.133 0.000 1.071 177 A CA -0.416 51.769 52.037 0.248 0.000 0.685 177 A CB 1.835 21.008 19.000 0.288 0.000 1.285 177 A HN 1.120 nan 8.150 nan 0.000 0.405 178 S N -0.061 115.684 115.700 0.075 0.000 2.599 178 S HA 0.905 5.373 4.470 -0.003 0.000 0.294 178 S C -0.422 174.109 174.600 -0.114 0.000 1.094 178 S CA -0.540 57.625 58.200 -0.058 0.000 0.931 178 S CB 1.817 64.942 63.200 -0.125 0.000 1.093 178 S HN 1.530 nan 8.310 nan 0.000 0.488 179 S N 0.220 115.792 115.700 -0.213 0.000 2.546 179 S HA 0.732 5.200 4.470 -0.003 0.000 0.274 179 S C -2.152 172.407 174.600 -0.069 0.000 1.121 179 S CA -0.588 57.617 58.200 0.010 0.000 0.887 179 S CB 0.738 64.111 63.200 0.289 0.000 1.094 179 S HN 0.630 nan 8.310 nan 0.000 0.474 180 Y N 2.249 122.732 120.300 0.305 0.000 2.376 180 Y HA 0.660 5.207 4.550 -0.004 0.000 0.340 180 Y C -0.498 175.242 175.900 -0.267 0.000 0.965 180 Y CA -0.898 57.249 58.100 0.079 0.000 1.078 180 Y CB 1.629 40.102 38.460 0.021 0.000 1.193 180 Y HN 0.510 nan 8.280 nan 0.000 0.452 181 L N 3.404 124.351 121.223 -0.459 0.000 2.305 181 L HA 0.694 5.032 4.340 -0.003 0.000 0.284 181 L C -0.646 176.044 176.870 -0.301 0.000 1.013 181 L CA -0.098 54.322 54.840 -0.700 0.000 0.819 181 L CB 1.330 42.650 42.059 -1.232 0.000 1.227 181 L HN 0.647 nan 8.230 nan 0.000 0.417 182 T N 6.212 120.654 114.554 -0.186 0.000 2.797 182 T HA 0.802 5.150 4.350 -0.003 0.000 0.279 182 T C -0.643 174.009 174.700 -0.080 0.000 0.991 182 T CA -0.355 61.674 62.100 -0.118 0.000 0.979 182 T CB 1.214 70.030 68.868 -0.087 0.000 0.943 182 T HN 0.428 nan 8.240 nan 0.000 0.444 183 L N 1.044 122.234 121.223 -0.055 0.000 2.341 183 L HA 0.744 5.082 4.340 -0.003 0.000 0.254 183 L C 0.532 177.412 176.870 0.017 0.000 1.040 183 L CA -1.288 53.564 54.840 0.020 0.000 0.837 183 L CB 1.134 43.264 42.059 0.118 0.000 1.425 183 L HN 0.658 nan 8.230 nan 0.000 0.414 184 T N -2.289 112.301 114.554 0.061 0.000 2.882 184 T HA 0.551 4.899 4.350 -0.003 0.000 0.287 184 T C 1.155 175.919 174.700 0.106 0.000 1.014 184 T CA -0.102 62.030 62.100 0.054 0.000 1.049 184 T CB 1.500 70.401 68.868 0.057 0.000 1.001 184 T HN 0.773 nan 8.240 nan 0.000 0.525 185 A N 1.729 124.602 122.820 0.087 0.000 1.940 185 A HA 0.030 4.348 4.320 -0.003 0.000 0.219 185 A C 2.752 180.482 177.584 0.243 0.000 1.176 185 A CA 2.257 54.398 52.037 0.173 0.000 0.631 185 A CB -1.589 17.477 19.000 0.110 0.000 0.814 185 A HN 1.164 nan 8.150 nan 0.000 0.446 186 R N -0.638 119.950 120.500 0.147 0.000 2.103 186 R HA -0.008 4.330 4.340 -0.003 0.000 0.234 186 R C 2.639 179.020 176.300 0.135 0.000 1.132 186 R CA 2.630 58.799 56.100 0.115 0.000 0.925 186 R CB -1.774 nan 30.300 nan 0.000 0.842 186 R HN 1.069 nan 8.270 nan 0.000 0.430 187 A N -0.044 122.873 122.820 0.162 0.000 1.940 187 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 187 A C 2.307 180.090 177.584 0.331 0.000 1.176 187 A CA 1.665 53.826 52.037 0.208 0.000 0.631 187 A CB -0.931 18.199 19.000 0.217 0.000 0.814 187 A HN 0.882 nan 8.150 nan 0.000 0.446 188 W N 1.010 122.404 121.300 0.157 0.000 2.374 188 W HA -0.146 4.514 4.660 -0.001 0.000 0.288 188 W C 1.295 177.941 176.519 0.211 0.000 1.218 188 W CA 1.650 59.118 57.345 0.206 0.000 1.245 188 W CB -0.170 29.325 29.460 0.058 0.000 1.126 188 W HN 0.537 nan 8.180 nan 0.000 0.545 189 E N 0.213 120.422 120.200 0.016 0.000 2.347 189 E HA -0.107 4.241 4.350 -0.003 0.000 0.196 189 E C 1.985 178.499 176.600 -0.142 0.000 1.008 189 E CA 0.483 56.796 56.400 -0.145 0.000 0.852 189 E CB -0.156 29.538 29.700 -0.011 0.000 0.783 189 E HN 0.269 nan 8.360 nan 0.000 0.505 190 R N 0.404 120.819 120.500 -0.141 0.000 2.313 190 R HA 0.069 4.407 4.340 -0.003 0.000 0.199 190 R C 0.165 176.131 176.300 -0.556 0.000 0.958 190 R CA 0.425 56.326 56.100 -0.333 0.000 1.047 190 R CB 0.202 30.243 30.300 -0.432 0.000 0.955 190 R HN 0.169 nan 8.270 nan 0.000 0.481 191 H N -1.951 117.068 119.070 -0.086 0.000 2.895 191 H HA 0.247 4.802 4.556 -0.003 0.000 0.373 191 H C 0.165 175.374 175.328 -0.198 0.000 1.174 191 H CA -0.619 55.336 56.048 -0.156 0.000 1.144 191 H CB 2.405 32.036 29.762 -0.218 0.000 1.793 191 H HN -0.167 nan 8.280 nan 0.000 0.551 192 S N 0.568 116.211 115.700 -0.095 0.000 2.620 192 S HA 0.025 4.493 4.470 -0.003 0.000 0.234 192 S C 0.849 175.404 174.600 -0.076 0.000 1.064 192 S CA -0.045 58.105 58.200 -0.083 0.000 0.920 192 S CB 0.595 63.757 63.200 -0.063 0.000 0.826 192 S HN 0.442 nan 8.310 nan 0.000 0.557 193 S N 0.413 116.003 115.700 -0.183 0.000 2.525 193 S HA 0.688 5.156 4.470 -0.003 0.000 0.290 193 S C -1.804 172.615 174.600 -0.302 0.000 1.152 193 S CA -0.485 57.657 58.200 -0.096 0.000 1.072 193 S CB 0.374 63.539 63.200 -0.058 0.000 1.027 193 S HN 0.306 nan 8.310 nan 0.000 0.500 194 Y N 1.530 121.898 120.300 0.113 0.000 2.406 194 Y HA 0.489 5.038 4.550 -0.002 0.000 0.340 194 Y C 0.165 176.164 175.900 0.166 0.000 0.975 194 Y CA -0.611 57.603 58.100 0.190 0.000 1.056 194 Y CB 2.276 40.916 38.460 0.299 0.000 1.210 194 Y HN 0.525 nan 8.280 nan 0.000 0.448 195 S N 1.788 117.659 115.700 0.285 0.000 2.536 195 S HA 0.523 4.991 4.470 -0.003 0.000 0.287 195 S C -1.484 173.095 174.600 -0.034 0.000 1.101 195 S CA -0.691 57.572 58.200 0.105 0.000 0.950 195 S CB 1.745 64.963 63.200 0.031 0.000 1.056 195 S HN 0.743 nan 8.310 nan 0.000 0.481 196 c N 3.818 122.242 118.600 -0.293 0.000 2.301 196 c HA 0.609 5.177 4.570 -0.003 0.000 0.323 196 c C -0.903 172.940 174.090 -0.413 0.000 1.265 196 c CA -0.266 55.633 56.329 -0.716 0.000 1.503 196 c CB -0.289 41.705 42.510 -0.860 0.000 2.195 196 c HN 0.894 nan 8.230 nan 0.000 0.477 197 Q N 4.404 123.984 119.800 -0.367 0.000 2.330 197 Q HA 0.631 4.969 4.340 -0.003 0.000 0.269 197 Q C -1.185 174.671 176.000 -0.240 0.000 1.022 197 Q CA -0.592 55.069 55.803 -0.236 0.000 0.796 197 Q CB 2.494 31.134 28.738 -0.162 0.000 1.271 197 Q HN 0.628 nan 8.270 nan 0.000 0.450 198 V N 2.204 121.992 119.914 -0.211 0.000 2.409 198 V HA 0.394 4.512 4.120 -0.003 0.000 0.291 198 V C -0.282 175.721 176.094 -0.152 0.000 1.020 198 V CA -0.620 61.559 62.300 -0.203 0.000 0.848 198 V CB 1.778 33.463 31.823 -0.229 0.000 0.990 198 V HN 0.758 nan 8.190 nan 0.000 0.430 199 T N 4.564 119.041 114.554 -0.127 0.000 2.767 199 T HA 0.461 4.809 4.350 -0.003 0.000 0.284 199 T C -0.594 174.080 174.700 -0.043 0.000 0.973 199 T CA -0.259 61.790 62.100 -0.085 0.000 0.996 199 T CB 0.473 69.292 68.868 -0.082 0.000 0.927 199 T HN 0.761 nan 8.240 nan 0.000 0.456 200 H N 2.820 121.829 119.070 -0.103 0.000 2.840 200 H HA 0.155 4.709 4.556 -0.003 0.000 0.340 200 H C -0.548 174.765 175.328 -0.024 0.000 1.004 200 H CA -0.424 55.566 56.048 -0.096 0.000 1.288 200 H CB 0.895 30.588 29.762 -0.114 0.000 1.607 200 H HN 0.624 nan 8.280 nan 0.000 0.522 201 E N 3.492 123.444 120.200 -0.413 0.000 2.297 201 E HA -0.189 4.159 4.350 -0.003 0.000 0.228 201 E C 0.952 177.500 176.600 -0.086 0.000 1.213 201 E CA 1.135 57.367 56.400 -0.280 0.000 0.712 201 E CB -1.843 27.664 29.700 -0.321 0.000 1.202 201 E HN 1.119 nan 8.360 nan 0.000 0.376 202 G N 0.236 109.000 108.800 -0.061 0.000 2.166 202 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.260 202 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.260 202 G C 0.043 174.974 174.900 0.052 0.000 0.986 202 G CA 0.984 46.077 45.100 -0.013 0.000 0.683 202 G HN 0.691 nan 8.290 nan 0.000 0.527 203 H N 0.081 119.128 119.070 -0.039 0.000 2.538 203 H HA 0.587 5.141 4.556 -0.003 0.000 0.353 203 H C -0.613 174.700 175.328 -0.024 0.000 1.109 203 H CA 0.038 56.073 56.048 -0.022 0.000 1.192 203 H CB 1.775 31.535 29.762 -0.003 0.000 1.555 203 H HN 0.091 nan 8.280 nan 0.000 0.518 204 T N 4.303 118.546 114.554 -0.518 0.000 2.867 204 T HA 0.335 4.684 4.350 -0.003 0.000 0.282 204 T C -0.348 174.129 174.700 -0.372 0.000 1.000 204 T CA -0.588 61.309 62.100 -0.337 0.000 1.042 204 T CB 1.304 70.024 68.868 -0.246 0.000 0.973 204 T HN 0.286 nan 8.240 nan 0.000 0.465 205 V N 2.952 122.755 119.914 -0.185 0.000 2.495 205 V HA 0.540 4.659 4.120 -0.003 0.000 0.298 205 V C -0.134 175.878 176.094 -0.136 0.000 1.031 205 V CA -0.811 61.419 62.300 -0.117 0.000 0.871 205 V CB 1.679 33.461 31.823 -0.068 0.000 0.988 205 V HN 0.901 nan 8.190 nan 0.000 0.432 206 E N 3.417 123.547 120.200 -0.115 0.000 2.234 206 E HA 0.670 5.018 4.350 -0.003 0.000 0.266 206 E C -1.217 175.323 176.600 -0.099 0.000 0.877 206 E CA -0.903 55.426 56.400 -0.118 0.000 0.758 206 E CB 1.885 31.527 29.700 -0.096 0.000 1.170 206 E HN 0.524 nan 8.360 nan 0.000 0.415 207 K N 1.540 121.870 120.400 -0.117 0.000 2.345 207 K HA 0.521 4.840 4.320 -0.003 0.000 0.255 207 K C -1.635 174.933 176.600 -0.052 0.000 0.934 207 K CA -0.521 55.713 56.287 -0.089 0.000 0.801 207 K CB 2.191 34.616 32.500 -0.125 0.000 1.137 207 K HN 0.440 nan 8.250 nan 0.000 0.424 208 S N 2.460 118.159 115.700 -0.003 0.000 2.570 208 S HA 0.781 5.249 4.470 -0.003 0.000 0.286 208 S C -1.421 173.236 174.600 0.095 0.000 1.099 208 S CA -0.928 57.306 58.200 0.056 0.000 0.913 208 S CB 1.022 64.245 63.200 0.039 0.000 1.085 208 S HN 0.450 nan 8.310 nan 0.000 0.480 209 L N -1.091 120.239 121.223 0.178 0.000 2.403 209 L HA 0.935 5.273 4.340 -0.003 0.000 0.253 209 L C -0.694 176.317 176.870 0.235 0.000 1.045 209 L CA -0.685 54.266 54.840 0.185 0.000 0.845 209 L CB 1.468 43.650 42.059 0.206 0.000 1.447 209 L HN 0.464 nan 8.230 nan 0.000 0.411 210 S N -0.054 115.754 115.700 0.181 0.000 2.473 210 S HA 0.542 5.010 4.470 -0.003 0.000 0.307 210 S C -0.544 174.132 174.600 0.125 0.000 1.094 210 S CA -0.717 57.572 58.200 0.149 0.000 1.070 210 S CB 1.523 64.765 63.200 0.071 0.000 1.019 210 S HN 0.695 nan 8.310 nan 0.000 0.480 211 R N 2.365 122.885 120.500 0.033 0.000 2.413 211 R HA 0.432 4.770 4.340 -0.003 0.000 0.333 211 R C -0.147 176.110 176.300 -0.071 0.000 1.074 211 R CA 0.457 56.441 56.100 -0.194 0.000 0.982 211 R CB -0.810 29.083 30.300 -0.679 0.000 0.981 211 R HN 0.834 nan 8.270 nan 0.000 0.452 212 A N 0.000 122.829 122.820 0.015 0.000 2.254 212 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 212 A CA 0.000 52.046 52.037 0.015 0.000 0.836 212 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486