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 1xhn_1_B DATA FIRST_RESID 12 DATA SEQUENCE SLPPREDAAR VARFVTHVSD WGALATISTL EAVRGRPFAD VLSLSDGPPG DATA SEQUENCE AGSGVPYFYL SPLQLSVSNL QENPYATLTX TLAQTNFcKK HGFDPQSPLc DATA SEQUENCE VHIXLSGTVT KVNETEXDIA KHSLFIRHPE XKTWPSSHNW FFAKLNITNI DATA SEQUENCE WVLDYFGGPK IVTPEEYYNV T 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.340 174.600 -0.434 0.000 1.055 12 S CA 0.000 58.225 58.200 0.042 0.000 1.107 12 S CB 0.000 63.219 63.200 0.032 0.000 0.593 13 L N 2.516 123.375 121.223 -0.608 0.000 2.513 13 L HA 0.464 4.804 4.340 0.000 0.000 0.272 13 L C -2.215 174.297 176.870 -0.598 0.000 1.187 13 L CA -0.407 53.800 54.840 -1.054 0.000 0.895 13 L CB -0.356 41.318 42.059 -0.642 0.000 1.147 13 L HN 0.620 nan 8.230 nan 0.000 0.483 14 P HA 0.189 nan 4.420 nan 0.000 0.270 14 P C -2.591 174.580 177.300 -0.216 0.000 1.223 14 P CA -0.986 61.933 63.100 -0.302 0.000 0.785 14 P CB -0.366 31.193 31.700 -0.234 0.000 0.923 15 P HA 0.077 nan 4.420 nan 0.000 0.264 15 P C 0.656 177.877 177.300 -0.131 0.000 1.183 15 P CA 0.280 63.307 63.100 -0.123 0.000 0.763 15 P CB 0.369 32.009 31.700 -0.099 0.000 0.807 16 R N 2.647 123.063 120.500 -0.140 0.000 2.193 16 R HA -0.144 4.196 4.340 0.000 0.000 0.229 16 R C 1.841 178.066 176.300 -0.126 0.000 1.110 16 R CA 1.086 57.103 56.100 -0.138 0.000 0.988 16 R CB -0.230 29.975 30.300 -0.158 0.000 0.871 16 R HN 0.628 nan 8.270 nan 0.000 0.458 17 E N 0.896 121.017 120.200 -0.131 0.000 2.358 17 E HA -0.113 4.237 4.350 0.000 0.000 0.195 17 E C -0.400 176.155 176.600 -0.075 0.000 1.010 17 E CA 0.757 57.095 56.400 -0.104 0.000 0.856 17 E CB 0.050 29.688 29.700 -0.104 0.000 0.795 17 E HN 0.167 nan 8.360 nan 0.000 0.504 18 D N 1.694 122.047 120.400 -0.078 0.000 2.522 18 D HA 0.282 4.922 4.640 0.000 0.000 0.218 18 D C 0.613 176.878 176.300 -0.058 0.000 1.149 18 D CA 0.145 54.106 54.000 -0.065 0.000 0.981 18 D CB 1.207 41.966 40.800 -0.069 0.000 1.041 18 D HN 0.200 nan 8.370 nan 0.000 0.518 19 A N 1.607 124.399 122.820 -0.046 0.000 1.933 19 A HA -0.088 4.232 4.320 0.000 0.000 0.218 19 A C 2.177 179.753 177.584 -0.013 0.000 1.175 19 A CA 1.619 53.636 52.037 -0.033 0.000 0.628 19 A CB -0.136 18.846 19.000 -0.031 0.000 0.814 19 A HN 0.480 nan 8.150 nan 0.000 0.444 20 A N -0.110 122.701 122.820 -0.016 0.000 1.877 20 A HA -0.170 4.150 4.320 0.000 0.000 0.216 20 A C 2.247 179.813 177.584 -0.029 0.000 1.186 20 A CA 1.588 53.625 52.037 -0.000 0.000 0.620 20 A CB -0.462 18.528 19.000 -0.017 0.000 0.822 20 A HN 0.542 nan 8.150 nan 0.000 0.443 21 R N -0.791 119.682 120.500 -0.045 0.000 2.096 21 R HA -0.070 4.270 4.340 0.000 0.000 0.235 21 R C 2.046 178.340 176.300 -0.010 0.000 1.127 21 R CA 1.375 57.446 56.100 -0.050 0.000 0.968 21 R CB -0.528 29.735 30.300 -0.061 0.000 0.861 21 R HN 0.390 nan 8.270 nan 0.000 0.440 22 V N 1.012 120.915 119.914 -0.019 0.000 2.295 22 V HA -0.271 3.849 4.120 0.000 0.000 0.246 22 V C 2.456 178.606 176.094 0.093 0.000 1.049 22 V CA 2.005 64.308 62.300 0.005 0.000 1.024 22 V CB -0.776 31.018 31.823 -0.048 0.000 0.648 22 V HN 0.427 nan 8.190 nan 0.000 0.447 23 A N -0.009 122.861 122.820 0.084 0.000 1.892 23 A HA -0.261 4.059 4.320 0.000 0.000 0.218 23 A C 2.338 180.031 177.584 0.182 0.000 1.188 23 A CA 1.915 54.049 52.037 0.162 0.000 0.631 23 A CB -0.549 18.599 19.000 0.246 0.000 0.822 23 A HN 0.419 nan 8.150 nan 0.000 0.447 24 R N -1.706 118.801 120.500 0.012 0.000 2.096 24 R HA -0.126 4.214 4.340 0.000 0.000 0.235 24 R C 1.962 178.279 176.300 0.028 0.000 1.127 24 R CA 1.479 57.491 56.100 -0.147 0.000 0.968 24 R CB -1.101 29.002 30.300 -0.328 0.000 0.861 24 R HN 0.683 nan 8.270 nan 0.000 0.440 25 F N 1.130 121.046 119.950 -0.057 0.000 2.102 25 F HA -0.214 4.313 4.527 0.000 0.000 0.298 25 F C 2.215 178.014 175.800 -0.003 0.000 1.105 25 F CA 1.324 59.310 58.000 -0.022 0.000 1.239 25 F CB -0.182 38.783 39.000 -0.059 0.000 0.991 25 F HN -0.282 nan 8.300 nan 0.000 0.474 26 V N -0.181 119.786 119.914 0.089 0.000 2.307 26 V HA -0.302 3.818 4.120 0.000 0.000 0.245 26 V C 2.329 178.378 176.094 -0.074 0.000 1.045 26 V CA 2.352 64.629 62.300 -0.039 0.000 1.024 26 V CB -1.182 30.669 31.823 0.048 0.000 0.651 26 V HN 0.429 nan 8.190 nan 0.000 0.449 27 T N -0.929 113.638 114.554 0.022 0.000 2.665 27 T HA -0.299 4.051 4.350 0.000 0.000 0.268 27 T C 1.912 176.608 174.700 -0.007 0.000 1.035 27 T CA 2.370 64.495 62.100 0.040 0.000 1.151 27 T CB -0.381 68.579 68.868 0.154 0.000 0.862 27 T HN 0.693 nan 8.240 nan 0.000 0.438 28 H N 0.967 119.960 119.070 -0.128 0.000 2.389 28 H HA 0.012 4.568 4.556 0.000 0.000 0.299 28 H C 2.020 177.227 175.328 -0.202 0.000 1.081 28 H CA 1.552 57.512 56.048 -0.147 0.000 1.345 28 H CB -0.334 29.333 29.762 -0.160 0.000 1.393 28 H HN 0.263 nan 8.280 nan 0.000 0.520 29 V N -1.601 118.061 119.914 -0.421 0.000 3.380 29 V HA 0.153 4.274 4.120 0.000 0.000 0.268 29 V C 0.630 176.541 176.094 -0.306 0.000 1.168 29 V CA 0.436 62.458 62.300 -0.462 0.000 1.156 29 V CB -0.394 31.104 31.823 -0.541 0.000 0.785 29 V HN 0.215 nan 8.190 nan 0.000 0.487 30 S N 1.905 117.461 115.700 -0.241 0.000 2.513 30 S HA 0.344 4.815 4.470 0.000 0.000 0.276 30 S C 0.311 174.855 174.600 -0.093 0.000 1.254 30 S CA -0.235 57.844 58.200 -0.201 0.000 1.053 30 S CB 1.304 64.381 63.200 -0.205 0.000 0.958 30 S HN 0.519 nan 8.310 nan 0.000 0.491 31 D N 1.428 121.821 120.400 -0.011 0.000 2.367 31 D HA 0.124 4.764 4.640 0.000 0.000 0.207 31 D C 0.363 176.955 176.300 0.487 0.000 1.034 31 D CA 0.393 54.524 54.000 0.219 0.000 0.861 31 D CB 0.389 41.300 40.800 0.184 0.000 0.943 31 D HN 0.724 nan 8.370 nan 0.000 0.515 32 W N -0.264 121.143 121.300 0.178 0.000 2.988 32 W HA 0.618 5.278 4.660 0.000 0.000 0.355 32 W C -0.660 175.952 176.519 0.154 0.000 1.233 32 W CA -1.125 56.329 57.345 0.183 0.000 1.176 32 W CB 0.600 30.159 29.460 0.166 0.000 1.477 32 W HN -0.133 nan 8.180 nan 0.000 0.582 33 G N -0.435 108.632 108.800 0.445 0.000 2.600 33 G HA2 0.669 4.629 3.960 0.000 0.000 0.293 33 G HA3 0.669 4.629 3.960 0.000 0.000 0.293 33 G C -2.193 172.946 174.900 0.399 0.000 1.408 33 G CA -0.311 44.899 45.100 0.184 0.000 0.782 33 G HN 0.917 nan 8.290 nan 0.000 0.482 34 A N -0.459 122.512 122.820 0.252 0.000 2.304 34 A HA 0.750 5.070 4.320 0.000 0.000 0.323 34 A C -1.017 176.646 177.584 0.132 0.000 1.195 34 A CA -0.475 51.688 52.037 0.210 0.000 0.826 34 A CB 1.377 20.482 19.000 0.174 0.000 1.184 34 A HN 1.205 nan 8.150 nan 0.000 0.496 35 L N 2.767 124.046 121.223 0.093 0.000 2.305 35 L HA 0.719 5.059 4.340 0.000 0.000 0.284 35 L C 0.266 177.170 176.870 0.056 0.000 1.013 35 L CA 0.019 54.895 54.840 0.060 0.000 0.819 35 L CB 1.437 43.485 42.059 -0.018 0.000 1.227 35 L HN 0.779 nan 8.230 nan 0.000 0.417 36 A N 3.350 126.208 122.820 0.063 0.000 2.301 36 A HA 0.755 5.075 4.320 0.000 0.000 0.298 36 A C -0.011 177.634 177.584 0.102 0.000 1.185 36 A CA 0.148 52.225 52.037 0.067 0.000 0.830 36 A CB 0.312 19.337 19.000 0.041 0.000 1.112 36 A HN 0.776 nan 8.150 nan 0.000 0.508 37 T N -0.615 114.024 114.554 0.143 0.000 2.831 37 T HA 0.699 5.049 4.350 0.000 0.000 0.287 37 T C -0.435 174.355 174.700 0.151 0.000 1.070 37 T CA -0.786 61.401 62.100 0.145 0.000 1.010 37 T CB 0.836 69.785 68.868 0.136 0.000 1.264 37 T HN 0.344 nan 8.240 nan 0.000 0.532 38 I N 1.967 122.606 120.570 0.114 0.000 2.353 38 I HA 0.335 4.505 4.170 0.000 0.000 0.293 38 I C 0.613 176.757 176.117 0.045 0.000 0.992 38 I CA -0.497 60.858 61.300 0.091 0.000 1.268 38 I CB 1.259 39.306 38.000 0.077 0.000 1.387 38 I HN 0.720 nan 8.210 nan 0.000 0.478 39 S N 3.752 119.471 115.700 0.032 0.000 2.549 39 S HA 0.050 4.520 4.470 0.000 0.000 0.283 39 S C 1.185 175.737 174.600 -0.080 0.000 1.320 39 S CA -0.049 58.097 58.200 -0.091 0.000 1.058 39 S CB 0.837 63.989 63.200 -0.081 0.000 0.882 39 S HN 0.762 nan 8.310 nan 0.000 0.498 40 T N 3.240 117.720 114.554 -0.123 0.000 3.040 40 T HA 0.246 4.596 4.350 0.000 0.000 0.250 40 T C 0.462 175.105 174.700 -0.095 0.000 1.058 40 T CA -0.137 61.911 62.100 -0.087 0.000 0.988 40 T CB -0.272 68.552 68.868 -0.073 0.000 0.993 40 T HN 0.433 nan 8.240 nan 0.000 0.519 41 L N 2.735 123.877 121.223 -0.136 0.000 2.559 41 L HA 0.143 4.483 4.340 0.000 0.000 0.274 41 L C 1.815 178.645 176.870 -0.066 0.000 1.205 41 L CA 0.093 54.865 54.840 -0.112 0.000 0.907 41 L CB 0.502 42.474 42.059 -0.146 0.000 1.153 41 L HN 0.317 nan 8.230 nan 0.000 0.490 42 E N 3.125 123.295 120.200 -0.050 0.000 2.085 42 E HA -0.277 4.073 4.350 0.000 0.000 0.194 42 E C 1.953 178.540 176.600 -0.022 0.000 0.994 42 E CA 1.488 57.869 56.400 -0.032 0.000 0.801 42 E CB 0.174 29.857 29.700 -0.028 0.000 0.743 42 E HN 0.876 nan 8.360 nan 0.000 0.453 43 A N 0.616 123.424 122.820 -0.021 0.000 1.978 43 A HA -0.143 4.177 4.320 0.000 0.000 0.220 43 A C 1.977 179.561 177.584 -0.000 0.000 1.170 43 A CA 1.762 53.794 52.037 -0.009 0.000 0.636 43 A CB -0.244 18.751 19.000 -0.007 0.000 0.810 43 A HN 0.336 nan 8.150 nan 0.000 0.448 44 V N -3.638 116.273 119.914 -0.004 0.000 2.988 44 V HA 0.371 4.491 4.120 0.000 0.000 0.356 44 V C 0.384 176.481 176.094 0.005 0.000 1.380 44 V CA -0.407 61.901 62.300 0.014 0.000 1.184 44 V CB -0.889 30.962 31.823 0.046 0.000 1.204 44 V HN 0.410 nan 8.190 nan 0.000 0.530 45 R N 1.561 122.055 120.500 -0.009 0.000 2.504 45 R HA 0.357 4.697 4.340 0.000 0.000 0.291 45 R C 1.492 177.795 176.300 0.005 0.000 0.974 45 R CA 1.643 57.736 56.100 -0.011 0.000 1.077 45 R CB -0.074 30.218 30.300 -0.014 0.000 0.926 45 R HN 1.021 nan 8.270 nan 0.000 0.407 46 G N 3.484 112.290 108.800 0.010 0.000 2.225 46 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 46 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 46 G C 0.135 175.057 174.900 0.036 0.000 0.988 46 G CA 0.068 45.182 45.100 0.023 0.000 0.625 46 G HN 0.596 nan 8.290 nan 0.000 0.527 47 R N 1.404 121.931 120.500 0.045 0.000 2.531 47 R HA 0.444 4.784 4.340 0.000 0.000 0.273 47 R C -2.275 174.083 176.300 0.096 0.000 1.070 47 R CA -1.484 54.653 56.100 0.062 0.000 1.112 47 R CB 0.722 31.063 30.300 0.068 0.000 1.049 47 R HN 0.152 nan 8.270 nan 0.000 0.508 48 P HA 0.039 nan 4.420 nan 0.000 0.271 48 P C -1.087 176.320 177.300 0.178 0.000 1.218 48 P CA 0.191 63.356 63.100 0.108 0.000 0.780 48 P CB 0.495 32.227 31.700 0.053 0.000 0.901 49 F N 1.565 121.520 119.950 0.009 0.000 2.577 49 F HA 0.679 5.206 4.527 0.000 0.000 0.318 49 F C -1.035 174.772 175.800 0.012 0.000 1.065 49 F CA -0.680 57.324 58.000 0.008 0.000 0.929 49 F CB 2.002 41.006 39.000 0.006 0.000 1.237 49 F HN 0.455 nan 8.300 nan 0.000 0.468 50 A N 3.208 125.686 122.820 -0.570 0.000 2.475 50 A HA 0.704 5.024 4.320 0.000 0.000 0.301 50 A C -1.925 175.435 177.584 -0.374 0.000 1.059 50 A CA -0.414 51.446 52.037 -0.294 0.000 0.710 50 A CB 1.725 20.612 19.000 -0.189 0.000 1.288 50 A HN 0.678 nan 8.150 nan 0.000 0.408 51 D N -0.282 120.056 120.400 -0.104 0.000 2.599 51 D HA 0.519 5.159 4.640 0.000 0.000 0.252 51 D C -1.689 174.635 176.300 0.039 0.000 1.232 51 D CA -0.122 53.860 54.000 -0.029 0.000 0.819 51 D CB 2.293 43.150 40.800 0.094 0.000 1.401 51 D HN 0.334 nan 8.370 nan 0.000 0.429 52 V N 2.589 122.530 119.914 0.046 0.000 2.370 52 V HA 0.525 4.645 4.120 0.000 0.000 0.283 52 V C -0.190 175.976 176.094 0.121 0.000 1.023 52 V CA -0.496 61.865 62.300 0.102 0.000 0.857 52 V CB 1.125 32.928 31.823 -0.034 0.000 0.985 52 V HN 0.391 nan 8.190 nan 0.000 0.443 53 L N 3.199 124.554 121.223 0.221 0.000 2.362 53 L HA 0.549 4.889 4.340 0.000 0.000 0.271 53 L C 0.314 177.397 176.870 0.355 0.000 1.002 53 L CA -0.431 54.548 54.840 0.232 0.000 0.818 53 L CB 2.343 44.490 42.059 0.146 0.000 1.298 53 L HN 0.506 nan 8.230 nan 0.000 0.420 54 S N 2.334 118.204 115.700 0.282 0.000 2.576 54 S HA 0.630 5.100 4.470 0.000 0.000 0.276 54 S C -0.387 174.347 174.600 0.223 0.000 1.339 54 S CA -0.390 57.909 58.200 0.165 0.000 1.039 54 S CB 0.733 63.798 63.200 -0.225 0.000 0.902 54 S HN 0.392 nan 8.310 nan 0.000 0.516 55 L N 0.111 121.472 121.223 0.230 0.000 2.600 55 L HA 0.979 5.319 4.340 0.000 0.000 0.257 55 L C -0.684 176.345 176.870 0.264 0.000 1.048 55 L CA -0.613 54.355 54.840 0.213 0.000 0.869 55 L CB 1.785 43.945 42.059 0.167 0.000 1.482 55 L HN 0.483 nan 8.230 nan 0.000 0.408 56 S N -0.826 114.972 115.700 0.164 0.000 2.542 56 S HA 0.473 4.943 4.470 0.000 0.000 0.276 56 S C -1.131 173.571 174.600 0.170 0.000 1.148 56 S CA 0.071 58.372 58.200 0.169 0.000 0.886 56 S CB 1.375 64.698 63.200 0.205 0.000 1.109 56 S HN 1.062 nan 8.310 nan 0.000 0.458 57 D N 2.061 122.551 120.400 0.150 0.000 2.398 57 D HA 0.417 5.057 4.640 0.000 0.000 0.210 57 D C 0.670 177.113 176.300 0.239 0.000 1.094 57 D CA 0.518 54.624 54.000 0.177 0.000 0.839 57 D CB 0.421 41.299 40.800 0.130 0.000 0.963 57 D HN 1.009 nan 8.370 nan 0.000 0.506 58 G N 0.500 109.427 108.800 0.213 0.000 2.359 58 G HA2 0.180 4.140 3.960 0.000 0.000 0.314 58 G HA3 0.180 4.140 3.960 0.000 0.000 0.314 58 G C -3.240 171.746 174.900 0.144 0.000 1.364 58 G CA -0.875 44.325 45.100 0.167 0.000 0.978 58 G HN -0.020 nan 8.290 nan 0.000 0.615 59 P HA 0.330 nan 4.420 nan 0.000 0.275 59 P C -1.974 175.402 177.300 0.128 0.000 1.266 59 P CA -1.035 62.092 63.100 0.045 0.000 0.793 59 P CB 0.471 32.177 31.700 0.009 0.000 1.074 60 P HA -0.176 nan 4.420 nan 0.000 0.219 60 P C 1.257 178.634 177.300 0.128 0.000 1.151 60 P CA 2.414 65.576 63.100 0.104 0.000 0.850 60 P CB -0.413 31.311 31.700 0.040 0.000 0.784 61 G N -2.722 106.117 108.800 0.065 0.000 3.192 61 G HA2 0.373 4.333 3.960 0.000 0.000 0.239 61 G HA3 0.373 4.333 3.960 0.000 0.000 0.239 61 G C 0.454 175.324 174.900 -0.049 0.000 1.084 61 G CA 0.530 45.636 45.100 0.011 0.000 0.784 61 G HN 0.357 nan 8.290 nan 0.000 0.540 62 A N 0.723 123.523 122.820 -0.034 0.000 3.297 62 A HA 0.672 4.992 4.320 0.000 0.000 0.304 62 A C 0.635 178.186 177.584 -0.055 0.000 0.963 62 A CA 0.017 52.025 52.037 -0.048 0.000 0.935 62 A CB 0.011 19.017 19.000 0.010 0.000 1.093 62 A HN 0.448 nan 8.150 nan 0.000 0.480 63 G N 0.335 108.973 108.800 -0.271 0.000 2.358 63 G HA2 0.391 4.351 3.960 0.000 0.000 0.273 63 G HA3 0.391 4.351 3.960 0.000 0.000 0.273 63 G C 0.863 175.705 174.900 -0.096 0.000 1.215 63 G CA 0.511 45.502 45.100 -0.181 0.000 0.910 63 G HN 0.917 nan 8.290 nan 0.000 0.467 64 S N 1.246 116.964 115.700 0.029 0.000 2.535 64 S HA 0.330 4.800 4.470 0.000 0.000 0.214 64 S C 1.884 176.549 174.600 0.109 0.000 0.980 64 S CA 0.762 58.996 58.200 0.057 0.000 0.907 64 S CB 0.273 63.535 63.200 0.104 0.000 0.790 64 S HN 2.011 nan 8.310 nan 0.000 0.510 65 G N 0.746 109.580 108.800 0.058 0.000 2.253 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 65 G C 0.084 175.168 174.900 0.308 0.000 0.998 65 G CA -0.003 45.129 45.100 0.053 0.000 0.621 65 G HN 0.770 nan 8.290 nan 0.000 0.524 66 V N 2.889 122.932 119.914 0.214 0.000 2.439 66 V HA 0.380 4.500 4.120 0.000 0.000 0.271 66 V C -1.743 174.134 176.094 -0.361 0.000 1.040 66 V CA -0.881 61.384 62.300 -0.059 0.000 1.002 66 V CB 1.073 32.685 31.823 -0.352 0.000 1.000 66 V HN 0.176 nan 8.190 nan 0.000 0.477 67 P HA 0.301 nan 4.420 nan 0.000 0.280 67 P C -1.010 175.832 177.300 -0.763 0.000 1.300 67 P CA -0.090 62.753 63.100 -0.428 0.000 0.785 67 P CB 0.041 31.565 31.700 -0.293 0.000 0.874 68 Y N 3.140 123.213 120.300 -0.377 0.000 2.334 68 Y HA 0.494 5.044 4.550 0.000 0.000 0.328 68 Y C 0.456 176.092 175.900 -0.441 0.000 1.130 68 Y CA -0.358 57.557 58.100 -0.307 0.000 1.163 68 Y CB 0.821 39.249 38.460 -0.053 0.000 1.207 68 Y HN 0.263 nan 8.280 nan 0.000 0.471 69 F N 1.212 121.397 119.950 0.392 0.000 2.579 69 F HA 0.388 4.915 4.527 0.000 0.000 0.324 69 F C -1.022 175.005 175.800 0.377 0.000 1.058 69 F CA -1.454 56.734 58.000 0.313 0.000 0.944 69 F CB 1.025 40.163 39.000 0.230 0.000 1.245 69 F HN 0.270 nan 8.300 nan 0.000 0.477 70 Y N 3.223 123.726 120.300 0.339 0.000 2.345 70 Y HA 0.722 5.272 4.550 0.000 0.000 0.331 70 Y C -1.306 174.756 175.900 0.271 0.000 0.959 70 Y CA -1.443 56.759 58.100 0.169 0.000 1.204 70 Y CB 0.645 39.141 38.460 0.060 0.000 1.135 70 Y HN 0.442 nan 8.280 nan 0.000 0.477 71 L N 3.587 124.738 121.223 -0.119 0.000 2.333 71 L HA 0.702 5.042 4.340 0.000 0.000 0.263 71 L C -0.394 176.168 176.870 -0.514 0.000 1.014 71 L CA -1.145 53.535 54.840 -0.266 0.000 0.820 71 L CB 2.254 43.984 42.059 -0.548 0.000 1.352 71 L HN 0.455 nan 8.230 nan 0.000 0.421 72 S N 0.023 115.493 115.700 -0.383 0.000 2.513 72 S HA 0.519 4.989 4.470 0.000 0.000 0.299 72 S C -2.253 172.268 174.600 -0.133 0.000 1.087 72 S CA -1.497 56.392 58.200 -0.517 0.000 1.012 72 S CB 1.962 64.519 63.200 -1.072 0.000 1.044 72 S HN 0.332 nan 8.310 nan 0.000 0.485 73 P HA -0.028 nan 4.420 nan 0.000 0.220 73 P C 1.187 178.431 177.300 -0.094 0.000 1.144 73 P CA 0.898 64.008 63.100 0.017 0.000 0.800 73 P CB 0.056 31.741 31.700 -0.025 0.000 0.772 74 L N -1.578 119.529 121.223 -0.194 0.000 2.201 74 L HA -0.118 4.222 4.340 0.000 0.000 0.212 74 L C 1.317 178.103 176.870 -0.140 0.000 1.105 74 L CA 0.875 55.593 54.840 -0.204 0.000 0.775 74 L CB -0.615 41.252 42.059 -0.319 0.000 0.913 74 L HN 0.088 nan 8.230 nan 0.000 0.440 75 Q N 0.141 119.872 119.800 -0.114 0.000 2.332 75 Q HA 0.039 4.379 4.340 0.000 0.000 0.263 75 Q C 1.169 177.140 176.000 -0.049 0.000 0.979 75 Q CA -0.292 55.474 55.803 -0.061 0.000 0.885 75 Q CB 1.273 29.992 28.738 -0.031 0.000 1.218 75 Q HN 0.285 nan 8.270 nan 0.000 0.405 76 L N 1.222 122.419 121.223 -0.044 0.000 2.021 76 L HA -0.306 4.034 4.340 0.000 0.000 0.215 76 L C 2.226 179.046 176.870 -0.083 0.000 1.074 76 L CA 1.318 56.100 54.840 -0.097 0.000 0.760 76 L CB -0.485 41.514 42.059 -0.100 0.000 0.889 76 L HN 0.645 nan 8.230 nan 0.000 0.433 77 S N -0.725 114.984 115.700 0.015 0.000 2.382 77 S HA -0.126 4.344 4.470 0.000 0.000 0.228 77 S C 2.008 176.619 174.600 0.018 0.000 1.027 77 S CA 1.165 59.391 58.200 0.043 0.000 0.991 77 S CB -0.152 63.086 63.200 0.063 0.000 0.823 77 S HN 0.182 nan 8.310 nan 0.000 0.469 78 V N 1.331 121.259 119.914 0.024 0.000 2.358 78 V HA -0.125 3.995 4.120 0.000 0.000 0.246 78 V C 2.372 178.483 176.094 0.027 0.000 1.047 78 V CA 1.676 64.017 62.300 0.069 0.000 1.035 78 V CB -0.894 31.012 31.823 0.139 0.000 0.658 78 V HN 0.409 nan 8.190 nan 0.000 0.452 79 S N 0.752 116.439 115.700 -0.021 0.000 2.370 79 S HA -0.217 4.253 4.470 0.000 0.000 0.226 79 S C 1.886 176.455 174.600 -0.051 0.000 1.033 79 S CA 1.719 59.889 58.200 -0.050 0.000 1.011 79 S CB -0.456 62.693 63.200 -0.086 0.000 0.852 79 S HN 0.632 nan 8.310 nan 0.000 0.457 80 N N 1.560 120.226 118.700 -0.057 0.000 2.142 80 N HA 0.040 4.780 4.740 0.000 0.000 0.186 80 N C 1.622 177.128 175.510 -0.005 0.000 1.023 80 N CA 0.858 53.883 53.050 -0.042 0.000 0.852 80 N CB -0.583 37.879 38.487 -0.041 0.000 0.998 80 N HN 0.337 nan 8.380 nan 0.000 0.424 81 L N 0.904 122.135 121.223 0.014 0.000 2.201 81 L HA -0.091 4.249 4.340 0.000 0.000 0.212 81 L C 2.210 179.082 176.870 0.002 0.000 1.105 81 L CA 0.737 55.591 54.840 0.024 0.000 0.775 81 L CB -0.255 41.838 42.059 0.057 0.000 0.913 81 L HN 0.106 nan 8.230 nan 0.000 0.440 82 Q N 0.028 119.825 119.800 -0.004 0.000 2.170 82 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 82 Q C 1.884 177.866 176.000 -0.029 0.000 0.976 82 Q CA 1.243 57.031 55.803 -0.024 0.000 0.858 82 Q CB -0.003 28.715 28.738 -0.032 0.000 0.907 82 Q HN 0.503 nan 8.270 nan 0.000 0.433 83 E N -0.303 119.883 120.200 -0.024 0.000 2.415 83 E HA 0.065 4.415 4.350 0.000 0.000 0.197 83 E C 0.245 176.838 176.600 -0.011 0.000 1.007 83 E CA 0.131 56.519 56.400 -0.020 0.000 0.890 83 E CB 0.339 30.028 29.700 -0.019 0.000 0.891 83 E HN 0.095 nan 8.360 nan 0.000 0.496 84 N N 0.216 118.911 118.700 -0.010 0.000 2.752 84 N HA 0.078 4.818 4.740 0.000 0.000 0.268 84 N C -2.614 172.880 175.510 -0.027 0.000 1.190 84 N CA -1.087 51.961 53.050 -0.004 0.000 0.897 84 N CB 1.820 40.348 38.487 0.068 0.000 1.515 84 N HN -0.255 nan 8.380 nan 0.000 0.567 85 P HA 0.073 nan 4.420 nan 0.000 0.249 85 P C -0.219 177.019 177.300 -0.104 0.000 1.229 85 P CA 0.141 63.173 63.100 -0.114 0.000 0.788 85 P CB -0.064 31.536 31.700 -0.165 0.000 1.072 86 Y N 1.244 121.583 120.300 0.064 0.000 2.411 86 Y HA 0.370 4.920 4.550 0.000 0.000 0.333 86 Y C 1.151 177.096 175.900 0.075 0.000 1.186 86 Y CA -0.377 57.766 58.100 0.073 0.000 1.381 86 Y CB 0.682 39.181 38.460 0.066 0.000 1.273 86 Y HN 0.037 nan 8.280 nan 0.000 0.546 87 A N 1.438 124.424 122.820 0.277 0.000 2.604 87 A HA 0.744 5.064 4.320 0.000 0.000 0.295 87 A C -1.143 176.548 177.584 0.177 0.000 1.067 87 A CA -0.789 51.358 52.037 0.183 0.000 0.683 87 A CB 1.457 20.539 19.000 0.137 0.000 1.281 87 A HN 0.525 nan 8.150 nan 0.000 0.407 88 T N 1.613 116.247 114.554 0.133 0.000 2.840 88 T HA 0.526 4.876 4.350 0.000 0.000 0.287 88 T C -1.020 173.750 174.700 0.117 0.000 0.991 88 T CA -0.223 61.952 62.100 0.125 0.000 0.964 88 T CB 1.009 69.916 68.868 0.066 0.000 0.954 88 T HN 0.781 nan 8.240 nan 0.000 0.438 89 L N 3.541 124.852 121.223 0.146 0.000 2.295 89 L HA 0.767 5.107 4.340 0.000 0.000 0.285 89 L C 0.224 177.166 176.870 0.121 0.000 1.035 89 L CA 0.278 55.210 54.840 0.154 0.000 0.806 89 L CB 1.577 43.773 42.059 0.227 0.000 1.214 89 L HN 0.654 nan 8.230 nan 0.000 0.426 93 L N 2.654 123.899 121.223 0.036 0.000 2.549 93 L HA 0.077 4.417 4.340 0.000 0.000 0.230 93 L C 2.769 179.737 176.870 0.162 0.000 1.162 93 L CA 1.292 56.171 54.840 0.066 0.000 0.834 93 L CB -0.590 41.483 42.059 0.024 0.000 0.947 93 L HN 0.857 nan 8.230 nan 0.000 0.452 94 A N -0.464 122.439 122.820 0.138 0.000 2.172 94 A HA -0.175 4.145 4.320 0.000 0.000 0.216 94 A C 2.094 179.750 177.584 0.120 0.000 1.154 94 A CA 0.892 53.017 52.037 0.147 0.000 0.701 94 A CB -0.248 18.825 19.000 0.122 0.000 0.789 94 A HN 0.493 nan 8.150 nan 0.000 0.465 95 Q N -0.159 119.669 119.800 0.048 0.000 2.435 95 Q HA -0.001 4.339 4.340 0.000 0.000 0.207 95 Q C 1.182 177.240 176.000 0.097 0.000 0.956 95 Q CA 1.065 56.897 55.803 0.048 0.000 0.917 95 Q CB -0.036 28.550 28.738 -0.253 0.000 0.997 95 Q HN 0.818 nan 8.270 nan 0.000 0.497 96 T N -3.293 111.320 114.554 0.100 0.000 2.864 96 T HA 0.162 4.512 4.350 0.000 0.000 0.276 96 T C 0.637 175.435 174.700 0.163 0.000 1.006 96 T CA -0.812 61.363 62.100 0.125 0.000 0.970 96 T CB 0.914 69.858 68.868 0.126 0.000 1.420 96 T HN -0.059 nan 8.240 nan 0.000 0.601 97 N N -1.178 117.621 118.700 0.165 0.000 2.336 97 N HA 0.034 4.774 4.740 0.000 0.000 0.189 97 N C 1.234 176.850 175.510 0.177 0.000 1.113 97 N CA -0.121 53.012 53.050 0.138 0.000 0.858 97 N CB -0.188 38.351 38.487 0.086 0.000 0.970 97 N HN 0.590 nan 8.380 nan 0.000 0.471 98 F N 1.590 121.615 119.950 0.125 0.000 2.063 98 F HA -0.343 4.184 4.527 0.000 0.000 0.298 98 F C 2.303 178.229 175.800 0.210 0.000 1.109 98 F CA 1.758 59.875 58.000 0.195 0.000 1.212 98 F CB -0.444 38.671 39.000 0.192 0.000 0.973 98 F HN 0.111 nan 8.300 nan 0.000 0.480 99 c N -0.055 118.708 118.600 0.272 0.000 2.475 99 c HA -0.054 4.516 4.570 0.000 0.000 0.279 99 c C 2.586 176.671 174.090 -0.009 0.000 1.322 99 c CA 0.792 57.222 56.329 0.170 0.000 1.734 99 c CB -1.076 41.625 42.510 0.319 0.000 2.005 99 c HN 0.430 nan 8.230 nan 0.000 0.495 100 K N 1.483 121.894 120.400 0.019 0.000 2.026 100 K HA -0.184 4.137 4.320 0.000 0.000 0.208 100 K C 2.206 178.735 176.600 -0.119 0.000 1.048 100 K CA 1.386 57.659 56.287 -0.024 0.000 0.929 100 K CB -0.194 32.311 32.500 0.010 0.000 0.713 100 K HN 0.479 nan 8.250 nan 0.000 0.439 101 K N 0.259 120.564 120.400 -0.157 0.000 2.097 101 K HA -0.187 4.133 4.320 0.000 0.000 0.206 101 K C 1.235 177.526 176.600 -0.514 0.000 1.049 101 K CA 1.753 57.871 56.287 -0.281 0.000 0.933 101 K CB -0.051 32.300 32.500 -0.249 0.000 0.717 101 K HN 0.296 nan 8.250 nan 0.000 0.442 102 H N -1.334 117.357 119.070 -0.632 0.000 2.553 102 H HA 0.205 4.761 4.556 0.000 0.000 0.265 102 H C 0.799 175.620 175.328 -0.846 0.000 0.964 102 H CA 0.740 56.210 56.048 -0.962 0.000 1.156 102 H CB 0.945 29.575 29.762 -1.886 0.000 1.411 102 H HN 0.542 nan 8.280 nan 0.000 0.558 103 G N 0.376 108.943 108.800 -0.389 0.000 2.176 103 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 103 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 103 G C -0.512 174.400 174.900 0.021 0.000 1.024 103 G CA -0.239 44.770 45.100 -0.152 0.000 0.755 103 G HN 0.153 nan 8.290 nan 0.000 0.507 104 F N 1.139 121.116 119.950 0.044 0.000 2.411 104 F HA 0.449 4.976 4.527 0.000 0.000 0.355 104 F C 0.803 176.640 175.800 0.062 0.000 1.117 104 F CA -1.942 56.093 58.000 0.058 0.000 1.139 104 F CB 0.821 39.859 39.000 0.063 0.000 1.120 104 F HN 0.150 nan 8.300 nan 0.000 0.493 105 D N 5.125 125.674 120.400 0.248 0.000 2.525 105 D HA 0.017 4.657 4.640 0.000 0.000 0.235 105 D C -1.550 174.836 176.300 0.144 0.000 1.137 105 D CA -0.715 53.378 54.000 0.154 0.000 0.868 105 D CB 1.022 41.890 40.800 0.113 0.000 1.180 105 D HN 0.213 nan 8.370 nan 0.000 0.465 106 P HA -0.176 nan 4.420 nan 0.000 0.217 106 P C 0.773 178.087 177.300 0.023 0.000 1.148 106 P CA 1.098 64.244 63.100 0.076 0.000 0.828 106 P CB 0.136 31.864 31.700 0.047 0.000 0.783 107 Q N -0.779 119.032 119.800 0.019 0.000 2.425 107 Q HA 0.047 4.387 4.340 0.000 0.000 0.204 107 Q C 0.526 176.549 176.000 0.039 0.000 0.933 107 Q CA -0.057 55.743 55.803 -0.004 0.000 0.939 107 Q CB 0.001 28.739 28.738 -0.001 0.000 1.044 107 Q HN 0.062 nan 8.270 nan 0.000 0.513 108 S N 0.982 116.716 115.700 0.056 0.000 2.549 108 S HA 0.120 4.590 4.470 0.000 0.000 0.279 108 S C -1.683 172.898 174.600 -0.033 0.000 1.321 108 S CA -1.441 56.772 58.200 0.022 0.000 1.054 108 S CB 0.885 64.096 63.200 0.017 0.000 0.899 108 S HN 0.177 nan 8.310 nan 0.000 0.497 109 P HA -0.032 nan 4.420 nan 0.000 0.230 109 P C 1.371 178.495 177.300 -0.294 0.000 1.158 109 P CA 0.700 63.699 63.100 -0.168 0.000 0.769 109 P CB -0.006 31.536 31.700 -0.264 0.000 0.807 110 L N -0.680 120.245 121.223 -0.496 0.000 2.131 110 L HA -0.073 4.267 4.340 0.000 0.000 0.210 110 L C 1.754 178.431 176.870 -0.322 0.000 1.092 110 L CA 0.694 55.122 54.840 -0.686 0.000 0.759 110 L CB -0.944 40.221 42.059 -1.490 0.000 0.903 110 L HN 0.043 nan 8.230 nan 0.000 0.435 111 c N 2.336 120.908 118.600 -0.047 0.000 2.423 111 c HA 0.264 4.834 4.570 0.000 0.000 0.378 111 c C 0.962 175.166 174.090 0.190 0.000 1.068 111 c CA -1.216 55.278 56.329 0.275 0.000 1.371 111 c CB -1.463 41.217 42.510 0.283 0.000 1.856 111 c HN 0.048 nan 8.230 nan 0.000 0.523 112 V N 8.303 128.296 119.914 0.131 0.000 2.617 112 V HA 0.170 4.290 4.120 0.000 0.000 0.304 112 V C 0.835 177.004 176.094 0.125 0.000 1.040 112 V CA 0.697 63.021 62.300 0.041 0.000 1.149 112 V CB -0.105 31.682 31.823 -0.060 0.000 0.914 112 V HN 0.906 nan 8.190 nan 0.000 0.487 113 H N 4.787 123.854 119.070 -0.006 0.000 2.928 113 H HA 0.812 5.368 4.556 0.000 0.000 0.371 113 H C -0.677 174.662 175.328 0.019 0.000 1.186 113 H CA -1.080 54.968 56.048 -0.000 0.000 1.134 113 H CB 2.336 32.096 29.762 -0.002 0.000 1.824 113 H HN 0.634 nan 8.280 nan 0.000 0.554 117 S N 0.771 116.615 115.700 0.241 0.000 2.568 117 S HA 1.016 5.486 4.470 0.000 0.000 0.302 117 S C -0.075 174.635 174.600 0.183 0.000 1.082 117 S CA 0.453 58.803 58.200 0.251 0.000 1.009 117 S CB 2.157 65.585 63.200 0.381 0.000 1.069 117 S HN 1.044 nan 8.310 nan 0.000 0.500 118 G N 1.303 110.236 108.800 0.222 0.000 2.452 118 G HA2 0.388 4.348 3.960 0.000 0.000 0.224 118 G HA3 0.388 4.348 3.960 0.000 0.000 0.224 118 G C -0.795 174.289 174.900 0.307 0.000 1.208 118 G CA 0.110 45.353 45.100 0.239 0.000 0.946 118 G HN 1.189 nan 8.290 nan 0.000 0.481 119 T N -2.018 112.664 114.554 0.214 0.000 2.912 119 T HA 0.700 5.050 4.350 0.000 0.000 0.288 119 T C -0.765 174.025 174.700 0.149 0.000 1.030 119 T CA -0.687 61.490 62.100 0.128 0.000 1.020 119 T CB 1.988 70.858 68.868 0.003 0.000 1.056 119 T HN 0.914 nan 8.240 nan 0.000 0.480 120 V N 3.310 123.306 119.914 0.138 0.000 2.370 120 V HA 0.645 4.765 4.120 0.000 0.000 0.279 120 V C 0.573 176.777 176.094 0.184 0.000 1.029 120 V CA -0.492 61.932 62.300 0.207 0.000 0.870 120 V CB 1.028 32.971 31.823 0.201 0.000 0.984 120 V HN 1.269 nan 8.190 nan 0.000 0.451 121 T N 1.886 116.575 114.554 0.225 0.000 2.907 121 T HA 0.572 4.922 4.350 0.000 0.000 0.292 121 T C -0.562 174.312 174.700 0.290 0.000 1.043 121 T CA -1.162 61.056 62.100 0.197 0.000 1.003 121 T CB 1.590 70.538 68.868 0.134 0.000 1.084 121 T HN 0.489 nan 8.240 nan 0.000 0.483 122 K N 1.649 122.197 120.400 0.247 0.000 2.451 122 K HA 0.326 4.646 4.320 0.000 0.000 0.280 122 K C 0.027 176.791 176.600 0.274 0.000 1.020 122 K CA -0.575 55.898 56.287 0.311 0.000 1.008 122 K CB 0.349 32.906 32.500 0.095 0.000 0.917 122 K HN 0.379 nan 8.250 nan 0.000 0.478 123 V N 3.547 123.672 119.914 0.352 0.000 2.843 123 V HA -0.107 4.013 4.120 0.000 0.000 0.305 123 V C 0.629 176.838 176.094 0.192 0.000 1.065 123 V CA -0.396 62.069 62.300 0.275 0.000 1.116 123 V CB 0.264 32.269 31.823 0.304 0.000 0.968 123 V HN 0.918 nan 8.190 nan 0.000 0.487 124 N N 2.789 121.567 118.700 0.130 0.000 2.408 124 N HA 0.102 4.842 4.740 0.000 0.000 0.260 124 N C 0.927 176.474 175.510 0.063 0.000 1.242 124 N CA -0.160 52.942 53.050 0.086 0.000 0.959 124 N CB 0.234 38.757 38.487 0.060 0.000 1.201 124 N HN 0.758 nan 8.380 nan 0.000 0.511 125 E N -1.204 119.024 120.200 0.046 0.000 2.097 125 E HA -0.293 4.057 4.350 0.000 0.000 0.196 125 E C 1.172 177.770 176.600 -0.003 0.000 1.000 125 E CA 2.084 58.500 56.400 0.027 0.000 0.804 125 E CB -0.939 28.775 29.700 0.023 0.000 0.740 125 E HN 0.819 nan 8.360 nan 0.000 0.454 126 T N -1.001 113.552 114.554 -0.002 0.000 2.746 126 T HA -0.166 4.184 4.350 0.000 0.000 0.267 126 T C 1.145 175.820 174.700 -0.041 0.000 1.039 126 T CA 1.208 63.297 62.100 -0.020 0.000 1.142 126 T CB -0.161 68.701 68.868 -0.010 0.000 0.866 126 T HN 0.251 nan 8.240 nan 0.000 0.444 130 I N 1.813 122.193 120.570 -0.317 0.000 2.286 130 I HA 0.075 4.245 4.170 0.000 0.000 0.245 130 I C 2.054 177.837 176.117 -0.557 0.000 1.104 130 I CA 1.813 62.934 61.300 -0.298 0.000 1.397 130 I CB -0.349 37.548 38.000 -0.172 0.000 1.072 130 I HN 0.061 nan 8.210 nan 0.000 0.417 131 A N 0.387 122.679 122.820 -0.881 0.000 1.883 131 A HA -0.297 4.023 4.320 0.000 0.000 0.217 131 A C 2.465 179.479 177.584 -0.951 0.000 1.186 131 A CA 2.178 53.453 52.037 -1.271 0.000 0.624 131 A CB -0.790 17.596 19.000 -1.023 0.000 0.822 131 A HN 0.500 nan 8.150 nan 0.000 0.444 132 K N -1.392 118.289 120.400 -1.199 0.000 2.002 132 K HA -0.266 4.054 4.320 0.000 0.000 0.209 132 K C 2.086 178.280 176.600 -0.676 0.000 1.048 132 K CA 1.954 57.477 56.287 -1.273 0.000 0.930 132 K CB -0.367 31.379 32.500 -1.257 0.000 0.714 132 K HN 0.625 nan 8.250 nan 0.000 0.438 133 H N 0.066 118.827 119.070 -0.516 0.000 2.321 133 H HA 0.013 4.569 4.556 0.000 0.000 0.300 133 H C 1.940 177.169 175.328 -0.164 0.000 1.087 133 H CA 2.232 58.116 56.048 -0.274 0.000 1.319 133 H CB -0.217 29.411 29.762 -0.223 0.000 1.379 133 H HN 0.173 nan 8.280 nan 0.000 0.501 134 S N -0.170 115.407 115.700 -0.205 0.000 2.365 134 S HA -0.159 4.311 4.470 0.000 0.000 0.225 134 S C 2.271 176.836 174.600 -0.058 0.000 1.039 134 S CA 1.548 59.678 58.200 -0.117 0.000 1.033 134 S CB -0.334 62.853 63.200 -0.022 0.000 0.887 134 S HN 0.336 nan 8.310 nan 0.000 0.447 135 L N -0.463 120.731 121.223 -0.047 0.000 2.068 135 L HA 0.017 4.357 4.340 0.000 0.000 0.204 135 L C 2.143 179.143 176.870 0.216 0.000 1.076 135 L CA 0.949 55.872 54.840 0.138 0.000 0.753 135 L CB -0.400 41.765 42.059 0.176 0.000 0.910 135 L HN 0.233 nan 8.230 nan 0.000 0.439 136 F N -0.324 119.503 119.950 -0.205 0.000 2.234 136 F HA -0.164 4.363 4.527 0.000 0.000 0.299 136 F C 2.365 178.042 175.800 -0.204 0.000 1.087 136 F CA 0.581 58.447 58.000 -0.224 0.000 1.340 136 F CB -0.562 38.307 39.000 -0.218 0.000 1.031 136 F HN -0.032 nan 8.300 nan 0.000 0.500 137 I N -0.304 120.223 120.570 -0.072 0.000 2.252 137 I HA -0.224 3.946 4.170 0.000 0.000 0.245 137 I C 2.515 178.550 176.117 -0.136 0.000 1.102 137 I CA 1.201 62.408 61.300 -0.155 0.000 1.385 137 I CB -1.164 36.649 38.000 -0.311 0.000 1.064 137 I HN 0.051 nan 8.210 nan 0.000 0.414 138 R N 0.170 120.596 120.500 -0.124 0.000 2.119 138 R HA -0.033 4.307 4.340 0.000 0.000 0.222 138 R C 0.667 176.720 176.300 -0.412 0.000 1.088 138 R CA 1.178 57.143 56.100 -0.224 0.000 0.984 138 R CB -0.004 30.205 30.300 -0.151 0.000 0.884 138 R HN 0.370 nan 8.270 nan 0.000 0.447 139 H N -0.487 118.518 119.070 -0.108 0.000 2.423 139 H HA 0.234 4.790 4.556 0.000 0.000 0.237 139 H C -2.028 173.105 175.328 -0.324 0.000 1.391 139 H CA -1.874 54.069 56.048 -0.174 0.000 1.453 139 H CB 1.596 31.253 29.762 -0.176 0.000 1.484 139 H HN 0.136 nan 8.280 nan 0.000 0.505 140 P HA -0.156 nan 4.420 nan 0.000 0.219 140 P C 0.988 178.088 177.300 -0.332 0.000 1.146 140 P CA 0.969 63.920 63.100 -0.247 0.000 0.808 140 P CB 0.749 32.361 31.700 -0.148 0.000 0.779 144 T N -1.680 112.725 114.554 -0.249 0.000 3.069 144 T HA 0.118 4.468 4.350 0.000 0.000 0.252 144 T C 0.265 175.036 174.700 0.119 0.000 1.053 144 T CA -0.483 61.595 62.100 -0.037 0.000 0.964 144 T CB -0.087 68.775 68.868 -0.010 0.000 1.005 144 T HN 0.023 nan 8.240 nan 0.000 0.532 145 W N 3.753 124.919 121.300 -0.224 0.000 2.148 145 W HA 0.353 5.013 4.660 0.000 0.000 0.347 145 W C -2.240 174.259 176.519 -0.034 0.000 1.288 145 W CA -2.585 54.606 57.345 -0.257 0.000 1.252 145 W CB -0.389 28.628 29.460 -0.738 0.000 1.156 145 W HN 0.080 nan 8.180 nan 0.000 0.580 146 P HA -0.006 nan 4.420 nan 0.000 0.270 146 P C 0.825 178.332 177.300 0.344 0.000 1.242 146 P CA 0.271 63.461 63.100 0.149 0.000 0.768 146 P CB 0.528 32.122 31.700 -0.177 0.000 0.820 147 S N 2.306 118.175 115.700 0.282 0.000 2.400 147 S HA -0.192 4.278 4.470 0.000 0.000 0.232 147 S C 1.804 176.529 174.600 0.208 0.000 1.025 147 S CA 1.386 59.761 58.200 0.292 0.000 0.993 147 S CB -1.241 62.083 63.200 0.207 0.000 0.808 147 S HN 0.532 nan 8.310 nan 0.000 0.478 148 S N 1.105 116.919 115.700 0.189 0.000 2.547 148 S HA -0.096 4.375 4.470 0.000 0.000 0.235 148 S C 1.350 176.015 174.600 0.108 0.000 0.980 148 S CA 0.591 58.879 58.200 0.146 0.000 0.941 148 S CB -1.071 62.223 63.200 0.157 0.000 0.763 148 S HN 0.822 nan 8.310 nan 0.000 0.532 149 H N 0.864 119.814 119.070 -0.199 0.000 2.539 149 H HA 0.213 4.769 4.556 0.000 0.000 0.269 149 H C 0.369 175.274 175.328 -0.704 0.000 0.980 149 H CA 0.015 55.753 56.048 -0.515 0.000 1.152 149 H CB 0.018 29.323 29.762 -0.762 0.000 1.407 149 H HN 0.377 nan 8.280 nan 0.000 0.564 150 N N 0.486 118.999 118.700 -0.311 0.000 2.746 150 N HA -0.162 4.578 4.740 0.000 0.000 0.250 150 N C -1.227 174.162 175.510 -0.201 0.000 1.055 150 N CA 0.097 53.049 53.050 -0.165 0.000 0.699 150 N CB -1.697 36.728 38.487 -0.103 0.000 0.919 150 N HN 0.323 nan 8.380 nan 0.000 0.548 151 W N 1.165 122.428 121.300 -0.063 0.000 2.264 151 W HA 0.270 4.930 4.660 -0.000 0.000 0.331 151 W C 1.118 177.507 176.519 -0.217 0.000 1.364 151 W CA -0.362 56.748 57.345 -0.392 0.000 1.253 151 W CB 0.111 29.010 29.460 -0.935 0.000 1.215 151 W HN 0.223 nan 8.180 nan 0.000 0.561 152 F N 1.031 120.936 119.950 -0.076 0.000 2.577 152 F HA 0.729 5.256 4.527 0.000 0.000 0.318 152 F C -1.044 174.803 175.800 0.078 0.000 1.065 152 F CA -2.720 55.282 58.000 0.004 0.000 0.929 152 F CB 0.674 39.719 39.000 0.076 0.000 1.237 152 F HN 0.062 nan 8.300 nan 0.000 0.468 153 F N 1.952 122.218 119.950 0.526 0.000 2.412 153 F HA 0.673 5.200 4.527 0.000 0.000 0.348 153 F C 0.596 176.681 175.800 0.475 0.000 1.102 153 F CA -0.136 58.119 58.000 0.425 0.000 1.196 153 F CB 1.157 40.303 39.000 0.243 0.000 1.144 153 F HN 0.868 nan 8.300 nan 0.000 0.541 154 A N 3.695 126.896 122.820 0.634 0.000 2.485 154 A HA 0.904 5.224 4.320 0.000 0.000 0.292 154 A C -1.109 176.814 177.584 0.565 0.000 1.147 154 A CA -0.889 51.514 52.037 0.610 0.000 0.750 154 A CB 2.108 21.480 19.000 0.621 0.000 1.331 154 A HN 0.761 nan 8.150 nan 0.000 0.419 155 K N -0.134 120.545 120.400 0.466 0.000 2.536 155 K HA 0.691 5.011 4.320 0.000 0.000 0.269 155 K C -1.829 174.959 176.600 0.314 0.000 0.965 155 K CA -0.799 55.641 56.287 0.254 0.000 0.860 155 K CB 1.616 34.188 32.500 0.121 0.000 1.423 155 K HN 0.553 nan 8.250 nan 0.000 0.438 156 L N 2.169 123.522 121.223 0.216 0.000 2.281 156 L HA 0.299 4.639 4.340 0.000 0.000 0.285 156 L C -0.949 176.007 176.870 0.144 0.000 1.074 156 L CA -0.116 54.880 54.840 0.261 0.000 0.817 156 L CB 0.487 42.721 42.059 0.291 0.000 1.168 156 L HN 0.573 nan 8.230 nan 0.000 0.434 157 N N 7.137 125.929 118.700 0.152 0.000 2.437 157 N HA 0.260 5.000 4.740 0.000 0.000 0.243 157 N C -0.573 175.013 175.510 0.126 0.000 1.041 157 N CA -0.132 52.993 53.050 0.125 0.000 0.940 157 N CB 0.962 39.514 38.487 0.109 0.000 1.133 157 N HN 0.567 nan 8.380 nan 0.000 0.506 158 I N 1.535 122.175 120.570 0.117 0.000 2.416 158 I HA 0.013 4.183 4.170 0.000 0.000 0.288 158 I C 1.739 177.881 176.117 0.041 0.000 1.051 158 I CA -0.006 61.322 61.300 0.047 0.000 1.375 158 I CB 0.818 38.768 38.000 -0.083 0.000 1.407 158 I HN 0.511 nan 8.210 nan 0.000 0.516 159 T N 0.793 115.363 114.554 0.027 0.000 2.969 159 T HA 0.250 4.600 4.350 0.000 0.000 0.250 159 T C 0.439 175.081 174.700 -0.095 0.000 1.021 159 T CA -0.128 61.973 62.100 0.002 0.000 1.003 159 T CB 0.026 68.926 68.868 0.054 0.000 1.040 159 T HN 0.532 nan 8.240 nan 0.000 0.492 160 N N 0.127 118.737 118.700 -0.151 0.000 2.235 160 N HA 0.714 5.454 4.740 0.000 0.000 0.293 160 N C -1.770 173.432 175.510 -0.512 0.000 1.083 160 N CA -0.696 52.109 53.050 -0.407 0.000 0.801 160 N CB 2.459 40.671 38.487 -0.458 0.000 1.559 160 N HN 0.217 nan 8.380 nan 0.000 0.472 161 I N 0.583 120.703 120.570 -0.749 0.000 2.569 161 I HA 0.437 4.607 4.170 0.000 0.000 0.290 161 I C -1.074 174.705 176.117 -0.562 0.000 1.088 161 I CA -0.636 60.388 61.300 -0.461 0.000 1.047 161 I CB 1.878 39.663 38.000 -0.358 0.000 1.237 161 I HN 0.291 nan 8.210 nan 0.000 0.421 162 W N 5.453 126.700 121.300 -0.087 0.000 2.656 162 W HA 0.620 5.280 4.660 0.000 0.000 0.327 162 W C -1.122 175.330 176.519 -0.111 0.000 1.041 162 W CA -0.838 56.458 57.345 -0.083 0.000 1.229 162 W CB 2.292 31.708 29.460 -0.073 0.000 1.397 162 W HN 0.052 nan 8.180 nan 0.000 0.479 163 V N 5.288 125.248 119.914 0.076 0.000 2.444 163 V HA 0.336 4.456 4.120 0.000 0.000 0.294 163 V C -0.152 175.902 176.094 -0.066 0.000 1.022 163 V CA -0.782 61.508 62.300 -0.017 0.000 0.850 163 V CB 1.922 33.733 31.823 -0.020 0.000 0.992 163 V HN 0.257 nan 8.190 nan 0.000 0.426 164 L N 5.918 127.022 121.223 -0.198 0.000 2.321 164 L HA 0.469 4.809 4.340 0.000 0.000 0.272 164 L C 0.314 177.089 176.870 -0.158 0.000 1.050 164 L CA 0.117 54.825 54.840 -0.221 0.000 0.893 164 L CB 0.922 42.728 42.059 -0.421 0.000 1.272 164 L HN 0.907 nan 8.230 nan 0.000 0.435 165 D N 0.889 121.232 120.400 -0.095 0.000 2.525 165 D HA 0.073 4.713 4.640 0.000 0.000 0.231 165 D C -0.157 176.116 176.300 -0.045 0.000 1.216 165 D CA -0.046 53.906 54.000 -0.081 0.000 0.813 165 D CB 0.459 41.218 40.800 -0.068 0.000 1.108 165 D HN 0.203 nan 8.370 nan 0.000 0.524 166 Y N -0.325 119.816 120.300 -0.265 0.000 2.725 166 Y HA 0.463 5.013 4.550 0.000 0.000 0.333 166 Y C -1.294 174.392 175.900 -0.355 0.000 1.242 166 Y CA -2.233 55.635 58.100 -0.386 0.000 1.059 166 Y CB 0.718 39.059 38.460 -0.198 0.000 1.306 166 Y HN -0.279 nan 8.280 nan 0.000 0.454 167 F N 2.373 121.921 119.950 -0.670 0.000 2.589 167 F HA 0.404 4.931 4.527 0.000 0.000 0.352 167 F C 1.254 176.973 175.800 -0.135 0.000 1.168 167 F CA 1.540 59.300 58.000 -0.400 0.000 1.353 167 F CB -0.343 38.342 39.000 -0.525 0.000 1.116 167 F HN 0.729 nan 8.300 nan 0.000 0.608 168 G N 0.502 109.377 108.800 0.125 0.000 2.466 168 G HA2 0.296 4.256 3.960 0.000 0.000 0.316 168 G HA3 0.296 4.256 3.960 0.000 0.000 0.316 168 G C -0.067 174.875 174.900 0.069 0.000 1.270 168 G CA -0.758 44.398 45.100 0.095 0.000 0.982 168 G HN 1.126 nan 8.290 nan 0.000 0.506 169 G N 0.116 108.956 108.800 0.066 0.000 2.716 169 G HA2 0.537 4.497 3.960 0.000 0.000 0.251 169 G HA3 0.537 4.497 3.960 0.000 0.000 0.251 169 G C -1.922 173.015 174.900 0.063 0.000 1.224 169 G CA 0.079 45.217 45.100 0.063 0.000 0.891 169 G HN 0.640 nan 8.290 nan 0.000 0.561 170 P HA 0.116 nan 4.420 nan 0.000 0.266 170 P C -0.342 177.012 177.300 0.090 0.000 1.195 170 P CA 0.348 63.513 63.100 0.108 0.000 0.768 170 P CB 0.489 32.335 31.700 0.245 0.000 0.838 171 K N 2.859 123.289 120.400 0.050 0.000 2.183 171 K HA 0.416 4.736 4.320 0.000 0.000 0.274 171 K C -0.019 176.558 176.600 -0.037 0.000 1.009 171 K CA -0.492 55.800 56.287 0.009 0.000 0.888 171 K CB 0.981 33.478 32.500 -0.005 0.000 1.078 171 K HN 0.417 nan 8.250 nan 0.000 0.459 172 I N 3.457 123.975 120.570 -0.086 0.000 2.353 172 I HA 0.207 4.377 4.170 0.000 0.000 0.293 172 I C -0.343 175.669 176.117 -0.176 0.000 0.992 172 I CA -0.890 60.282 61.300 -0.213 0.000 1.268 172 I CB 1.503 39.368 38.000 -0.224 0.000 1.387 172 I HN 0.216 nan 8.210 nan 0.000 0.478 173 V N 4.307 124.088 119.914 -0.222 0.000 2.735 173 V HA 0.349 4.469 4.120 0.000 0.000 0.310 173 V C 0.240 176.229 176.094 -0.174 0.000 1.061 173 V CA -0.701 61.513 62.300 -0.144 0.000 0.913 173 V CB 2.217 33.986 31.823 -0.090 0.000 1.005 173 V HN 0.851 nan 8.190 nan 0.000 0.428 174 T N 1.921 116.410 114.554 -0.108 0.000 2.904 174 T HA 0.330 4.680 4.350 0.000 0.000 0.290 174 T C -1.862 172.802 174.700 -0.060 0.000 1.018 174 T CA -1.713 60.329 62.100 -0.095 0.000 1.075 174 T CB 1.541 70.379 68.868 -0.049 0.000 0.986 174 T HN 0.422 nan 8.240 nan 0.000 0.523 175 P HA -0.114 nan 4.420 nan 0.000 0.216 175 P C 1.440 178.835 177.300 0.157 0.000 1.150 175 P CA 1.021 64.134 63.100 0.023 0.000 0.843 175 P CB 0.121 31.869 31.700 0.080 0.000 0.787 176 E N -0.108 120.159 120.200 0.113 0.000 2.051 176 E HA -0.230 4.120 4.350 0.000 0.000 0.192 176 E C 1.838 178.497 176.600 0.098 0.000 0.991 176 E CA 1.194 57.667 56.400 0.123 0.000 0.799 176 E CB -0.167 29.573 29.700 0.068 0.000 0.748 176 E HN 0.282 nan 8.360 nan 0.000 0.449 177 E N -0.447 119.784 120.200 0.052 0.000 2.051 177 E HA -0.225 4.125 4.350 0.000 0.000 0.192 177 E C 1.864 178.485 176.600 0.036 0.000 0.991 177 E CA 1.353 57.770 56.400 0.029 0.000 0.799 177 E CB -0.293 29.409 29.700 0.002 0.000 0.748 177 E HN 0.349 nan 8.360 nan 0.000 0.449 178 Y N -0.134 120.085 120.300 -0.134 0.000 2.128 178 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 178 Y C 1.637 177.386 175.900 -0.252 0.000 1.154 178 Y CA 1.634 59.588 58.100 -0.244 0.000 1.149 178 Y CB -0.144 38.081 38.460 -0.393 0.000 0.976 178 Y HN 0.074 nan 8.280 nan 0.000 0.505 179 Y N -0.227 120.123 120.300 0.083 0.000 2.546 179 Y HA -0.026 4.524 4.550 0.000 0.000 0.287 179 Y C 1.879 177.746 175.900 -0.055 0.000 1.158 179 Y CA 0.628 58.716 58.100 -0.019 0.000 1.307 179 Y CB -0.428 38.073 38.460 0.068 0.000 1.036 179 Y HN 0.213 nan 8.280 nan 0.000 0.532 180 N N -0.588 118.159 118.700 0.078 0.000 2.422 180 N HA 0.009 4.749 4.740 0.000 0.000 0.181 180 N C 0.012 175.514 175.510 -0.014 0.000 1.080 180 N CA 0.192 53.264 53.050 0.035 0.000 0.893 180 N CB 0.155 38.660 38.487 0.030 0.000 0.973 180 N HN -0.098 nan 8.380 nan 0.000 0.456 181 V N 2.111 121.988 119.914 -0.061 0.000 2.763 181 V HA -0.025 4.096 4.120 0.000 0.000 0.306 181 V C 1.319 177.369 176.094 -0.073 0.000 1.059 181 V CA -0.202 62.046 62.300 -0.087 0.000 1.138 181 V CB 0.430 32.164 31.823 -0.149 0.000 0.940 181 V HN 0.327 nan 8.190 nan 0.000 0.489 182 T N 0.000 114.518 114.554 -0.061 0.000 3.816 182 T HA 0.000 4.350 4.350 0.000 0.000 0.228 182 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 182 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658