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 1yre_1_C DATA FIRST_RESID 12 DATA SEQUENCE PITLQRGALR LEPLVEADIP ELVSLAEANR EALQYMDGPT RPDWYRQSLA DATA SEQUENCE EQREGRALPL AVRLGVQLVG TTRFAEFLPA LPACEIGWTW LDQAQHGSGL DATA SEQUENCE NRMIKYLMLK HAFDNLRMVR VQLSTAASNL RAQGAIDKLG AQREGVLRNH DATA SEQUENCE RRLAGGRLDD TFVYSITDHE WPQVKAALEA SF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.258 177.300 -0.070 0.000 1.155 12 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 12 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 13 I N -2.266 118.255 120.570 -0.082 0.000 3.004 13 I HA 0.815 4.985 4.170 0.000 0.000 0.305 13 I C -0.587 175.484 176.117 -0.078 0.000 1.312 13 I CA -0.779 60.452 61.300 -0.115 0.000 0.992 13 I CB 2.183 40.028 38.000 -0.257 0.000 1.282 13 I HN 0.178 nan 8.210 nan 0.000 0.449 14 T N 4.329 118.842 114.554 -0.069 0.000 2.794 14 T HA 0.809 5.159 4.350 0.000 0.000 0.280 14 T C -0.870 173.797 174.700 -0.055 0.000 0.987 14 T CA -0.426 61.648 62.100 -0.042 0.000 0.993 14 T CB 0.362 69.215 68.868 -0.025 0.000 0.939 14 T HN 0.589 nan 8.240 nan 0.000 0.449 15 L N 4.466 125.671 121.223 -0.031 0.000 2.346 15 L HA 0.684 5.024 4.340 0.000 0.000 0.276 15 L C -0.192 176.682 176.870 0.007 0.000 1.006 15 L CA -0.849 53.981 54.840 -0.016 0.000 0.817 15 L CB 2.046 44.106 42.059 0.002 0.000 1.272 15 L HN 0.630 nan 8.230 nan 0.000 0.421 16 Q N 2.715 122.526 119.800 0.018 0.000 2.377 16 Q HA 0.539 4.879 4.340 0.000 0.000 0.279 16 Q C -1.478 174.541 176.000 0.032 0.000 1.049 16 Q CA -0.909 54.905 55.803 0.018 0.000 0.825 16 Q CB 2.704 31.448 28.738 0.010 0.000 1.401 16 Q HN 0.470 nan 8.270 nan 0.000 0.404 17 R N 1.949 122.462 120.500 0.022 0.000 2.912 17 R HA 0.363 4.703 4.340 0.000 0.000 0.278 17 R C -0.141 176.158 176.300 -0.002 0.000 1.533 17 R CA 0.905 57.017 56.100 0.019 0.000 1.061 17 R CB 0.782 31.097 30.300 0.025 0.000 1.313 17 R HN 0.994 nan 8.270 nan 0.000 0.443 18 G N 2.342 111.142 108.800 0.000 0.000 2.556 18 G HA2 -0.438 3.522 3.960 0.000 0.000 0.283 18 G HA3 -0.438 3.522 3.960 0.000 0.000 0.283 18 G C 0.663 175.559 174.900 -0.007 0.000 1.177 18 G CA 0.517 45.613 45.100 -0.006 0.000 0.978 18 G HN 0.682 nan 8.290 nan 0.000 0.554 19 A N -0.571 122.242 122.820 -0.011 0.000 2.206 19 A HA 0.510 4.830 4.320 0.000 0.000 0.211 19 A C 1.329 178.907 177.584 -0.009 0.000 1.158 19 A CA 1.771 53.803 52.037 -0.009 0.000 0.761 19 A CB -0.133 18.861 19.000 -0.009 0.000 0.801 19 A HN 1.711 nan 8.150 nan 0.000 0.473 20 L N 1.241 122.458 121.223 -0.011 0.000 2.315 20 L HA 0.390 4.730 4.340 0.000 0.000 0.283 20 L C -0.109 176.759 176.870 -0.003 0.000 1.089 20 L CA 0.020 54.855 54.840 -0.009 0.000 0.833 20 L CB 0.280 42.331 42.059 -0.013 0.000 1.170 20 L HN 0.258 nan 8.230 nan 0.000 0.442 21 R N 6.079 126.575 120.500 -0.006 0.000 2.534 21 R HA 0.581 4.921 4.340 0.000 0.000 0.301 21 R C -1.367 174.929 176.300 -0.007 0.000 0.961 21 R CA -0.818 55.279 56.100 -0.004 0.000 0.871 21 R CB 1.583 31.880 30.300 -0.006 0.000 1.170 21 R HN 0.589 nan 8.270 nan 0.000 0.446 22 L N 3.202 124.424 121.223 -0.002 0.000 2.277 22 L HA 0.419 4.759 4.340 0.000 0.000 0.284 22 L C -0.166 176.704 176.870 0.001 0.000 1.028 22 L CA -0.325 54.514 54.840 -0.001 0.000 0.835 22 L CB 1.114 43.177 42.059 0.008 0.000 1.215 22 L HN 0.513 nan 8.230 nan 0.000 0.425 23 E N 4.062 124.261 120.200 -0.002 0.000 2.227 23 E HA 0.426 4.776 4.350 0.000 0.000 0.268 23 E C -2.522 174.082 176.600 0.006 0.000 0.907 23 E CA -2.297 54.102 56.400 -0.001 0.000 0.786 23 E CB 1.845 31.542 29.700 -0.006 0.000 1.191 23 E HN 0.238 nan 8.360 nan 0.000 0.411 24 P HA -0.105 nan 4.420 nan 0.000 0.261 24 P C -0.555 176.751 177.300 0.011 0.000 1.173 24 P CA -0.003 63.105 63.100 0.014 0.000 0.760 24 P CB 0.259 31.962 31.700 0.005 0.000 0.783 25 L N 6.048 127.281 121.223 0.017 0.000 2.456 25 L HA 0.271 4.611 4.340 0.000 0.000 0.272 25 L C -0.193 176.688 176.870 0.017 0.000 1.189 25 L CA 0.213 55.066 54.840 0.022 0.000 0.846 25 L CB 0.428 42.513 42.059 0.042 0.000 1.111 25 L HN 0.264 nan 8.230 nan 0.000 0.475 26 V N 1.146 121.069 119.914 0.015 0.000 3.040 26 V HA 0.560 4.680 4.120 0.000 0.000 0.312 26 V C 0.797 176.899 176.094 0.013 0.000 1.115 26 V CA -0.683 61.623 62.300 0.010 0.000 0.998 26 V CB 1.624 33.449 31.823 0.003 0.000 1.042 26 V HN 0.802 nan 8.190 nan 0.000 0.433 27 E N 2.162 122.370 120.200 0.013 0.000 2.097 27 E HA -0.153 4.197 4.350 0.000 0.000 0.196 27 E C 2.124 178.725 176.600 0.002 0.000 1.000 27 E CA 2.433 58.841 56.400 0.014 0.000 0.804 27 E CB -0.437 29.271 29.700 0.013 0.000 0.740 27 E HN 0.994 nan 8.360 nan 0.000 0.454 28 A N 1.024 123.842 122.820 -0.002 0.000 2.084 28 A HA -0.241 4.079 4.320 0.000 0.000 0.221 28 A C 1.407 178.979 177.584 -0.020 0.000 1.161 28 A CA 1.867 53.899 52.037 -0.009 0.000 0.653 28 A CB -0.369 18.627 19.000 -0.007 0.000 0.802 28 A HN 0.145 nan 8.150 nan 0.000 0.457 29 D N -0.377 120.008 120.400 -0.025 0.000 2.289 29 D HA 0.020 4.661 4.640 0.000 0.000 0.207 29 D C 1.782 178.026 176.300 -0.093 0.000 0.966 29 D CA 0.548 54.522 54.000 -0.044 0.000 0.868 29 D CB -0.191 40.590 40.800 -0.031 0.000 0.943 29 D HN 0.564 nan 8.370 nan 0.000 0.514 30 I N 1.407 121.915 120.570 -0.102 0.000 2.179 30 I HA -0.175 3.995 4.170 0.000 0.000 0.242 30 I C -0.592 175.415 176.117 -0.183 0.000 1.088 30 I CA 1.039 62.213 61.300 -0.209 0.000 1.357 30 I CB -1.433 36.507 38.000 -0.099 0.000 1.051 30 I HN -0.031 nan 8.210 nan 0.000 0.409 31 P HA -0.224 nan 4.420 nan 0.000 0.214 31 P C 1.525 178.797 177.300 -0.048 0.000 1.163 31 P CA 1.524 64.593 63.100 -0.052 0.000 0.889 31 P CB -0.025 31.660 31.700 -0.025 0.000 0.790 32 E N -0.481 119.694 120.200 -0.042 0.000 2.077 32 E HA -0.174 4.176 4.350 0.000 0.000 0.193 32 E C 1.955 178.561 176.600 0.009 0.000 0.989 32 E CA 0.867 57.259 56.400 -0.013 0.000 0.800 32 E CB -0.539 29.154 29.700 -0.012 0.000 0.746 32 E HN 0.125 nan 8.360 nan 0.000 0.452 33 L N 0.099 121.291 121.223 -0.051 0.000 2.046 33 L HA -0.200 4.140 4.340 0.000 0.000 0.208 33 L C 2.511 179.453 176.870 0.121 0.000 1.077 33 L CA 0.839 55.692 54.840 0.022 0.000 0.747 33 L CB -0.294 41.608 42.059 -0.261 0.000 0.896 33 L HN 0.112 nan 8.230 nan 0.000 0.432 34 V N -1.230 118.647 119.914 -0.062 0.000 2.343 34 V HA -0.308 3.812 4.120 0.000 0.000 0.247 34 V C 2.664 178.778 176.094 0.033 0.000 1.051 34 V CA 2.021 64.337 62.300 0.027 0.000 1.036 34 V CB -0.464 31.365 31.823 0.010 0.000 0.654 34 V HN 0.477 nan 8.190 nan 0.000 0.451 35 S N -0.260 115.455 115.700 0.025 0.000 2.368 35 S HA -0.189 4.282 4.470 0.000 0.000 0.225 35 S C 1.946 176.574 174.600 0.046 0.000 1.030 35 S CA 1.907 60.121 58.200 0.024 0.000 0.999 35 S CB -0.328 62.882 63.200 0.018 0.000 0.844 35 S HN 0.405 nan 8.310 nan 0.000 0.459 36 L N 1.863 123.158 121.223 0.119 0.000 2.056 36 L HA 0.167 4.507 4.340 0.000 0.000 0.207 36 L C 2.553 179.488 176.870 0.109 0.000 1.078 36 L CA 1.977 56.934 54.840 0.194 0.000 0.749 36 L CB -1.273 40.998 42.059 0.353 0.000 0.901 36 L HN 0.339 nan 8.230 nan 0.000 0.433 37 A N 0.153 122.976 122.820 0.005 0.000 1.917 37 A HA -0.281 4.039 4.320 0.000 0.000 0.219 37 A C 2.039 179.450 177.584 -0.288 0.000 1.182 37 A CA 1.931 53.682 52.037 -0.476 0.000 0.633 37 A CB -0.793 17.948 19.000 -0.430 0.000 0.819 37 A HN 0.704 nan 8.150 nan 0.000 0.448 38 E N 0.543 120.662 120.200 -0.135 0.000 2.118 38 E HA -0.009 4.341 4.350 0.000 0.000 0.195 38 E C 1.649 178.191 176.600 -0.098 0.000 0.992 38 E CA 1.602 57.937 56.400 -0.108 0.000 0.804 38 E CB -0.806 28.858 29.700 -0.060 0.000 0.741 38 E HN 0.471 nan 8.360 nan 0.000 0.458 39 A N 0.095 122.872 122.820 -0.072 0.000 2.167 39 A HA 0.052 4.372 4.320 0.000 0.000 0.214 39 A C 1.229 178.770 177.584 -0.072 0.000 1.151 39 A CA 1.004 53.011 52.037 -0.051 0.000 0.735 39 A CB -0.379 18.613 19.000 -0.014 0.000 0.802 39 A HN 0.297 nan 8.150 nan 0.000 0.467 40 N N -1.363 117.262 118.700 -0.125 0.000 2.200 40 N HA 0.139 4.879 4.740 0.000 0.000 0.224 40 N C 1.331 176.719 175.510 -0.203 0.000 1.179 40 N CA -0.217 52.742 53.050 -0.151 0.000 0.877 40 N CB 0.135 38.508 38.487 -0.189 0.000 1.072 40 N HN 0.405 nan 8.380 nan 0.000 0.519 41 R N 1.272 121.657 120.500 -0.192 0.000 2.119 41 R HA -0.179 4.162 4.340 0.000 0.000 0.246 41 R C 1.042 177.228 176.300 -0.189 0.000 1.146 41 R CA 1.610 57.586 56.100 -0.207 0.000 0.962 41 R CB 0.083 30.289 30.300 -0.157 0.000 0.863 41 R HN 0.402 nan 8.270 nan 0.000 0.442 42 E N -0.541 119.573 120.200 -0.143 0.000 2.107 42 E HA -0.117 4.233 4.350 0.000 0.000 0.191 42 E C 1.869 178.391 176.600 -0.130 0.000 0.982 42 E CA 0.864 57.183 56.400 -0.135 0.000 0.809 42 E CB -0.053 29.590 29.700 -0.096 0.000 0.756 42 E HN 0.448 nan 8.360 nan 0.000 0.459 43 A N 0.940 123.713 122.820 -0.078 0.000 2.076 43 A HA -0.122 4.198 4.320 0.000 0.000 0.220 43 A C 1.933 179.500 177.584 -0.030 0.000 1.160 43 A CA 0.947 52.991 52.037 0.012 0.000 0.653 43 A CB -0.324 18.737 19.000 0.102 0.000 0.801 43 A HN 0.154 nan 8.150 nan 0.000 0.455 44 L N -0.133 120.994 121.223 -0.161 0.000 2.607 44 L HA -0.028 4.312 4.340 0.000 0.000 0.228 44 L C 2.371 179.093 176.870 -0.246 0.000 1.123 44 L CA 0.549 55.253 54.840 -0.227 0.000 0.890 44 L CB -0.289 41.522 42.059 -0.414 0.000 1.103 44 L HN 0.669 nan 8.230 nan 0.000 0.468 45 Q N -0.102 119.508 119.800 -0.317 0.000 2.376 45 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 45 Q C 0.897 176.612 176.000 -0.475 0.000 0.986 45 Q CA 1.776 57.319 55.803 -0.434 0.000 0.886 45 Q CB -0.466 27.937 28.738 -0.558 0.000 0.927 45 Q HN 0.505 nan 8.270 nan 0.000 0.457 46 Y N 0.219 120.466 120.300 -0.089 0.000 2.461 46 Y HA 0.390 4.940 4.550 0.000 0.000 0.277 46 Y C 0.526 176.377 175.900 -0.081 0.000 1.182 46 Y CA -0.124 57.929 58.100 -0.079 0.000 1.276 46 Y CB 0.341 38.757 38.460 -0.073 0.000 1.087 46 Y HN 0.048 nan 8.280 nan 0.000 0.519 47 M N 0.128 119.716 119.600 -0.020 0.000 2.456 47 M HA 0.256 4.736 4.480 0.000 0.000 0.324 47 M C -1.345 174.875 176.300 -0.133 0.000 1.124 47 M CA -0.730 54.533 55.300 -0.063 0.000 0.959 47 M CB 1.851 34.368 32.600 -0.137 0.000 1.692 47 M HN -0.134 nan 8.290 nan 0.000 0.444 48 D N 1.171 121.522 120.400 -0.081 0.000 2.392 48 D HA 0.600 5.240 4.640 0.000 0.000 0.228 48 D C 0.634 176.840 176.300 -0.158 0.000 1.074 48 D CA 0.798 54.747 54.000 -0.085 0.000 0.838 48 D CB 0.889 41.694 40.800 0.010 0.000 1.067 48 D HN 0.787 nan 8.370 nan 0.000 0.511 49 G N 5.152 113.782 108.800 -0.284 0.000 2.541 49 G HA2 -0.197 3.764 3.960 0.000 0.000 0.201 49 G HA3 -0.197 3.764 3.960 0.000 0.000 0.201 49 G C -1.240 173.263 174.900 -0.663 0.000 1.026 49 G CA 0.025 44.903 45.100 -0.370 0.000 0.687 49 G HN 0.542 nan 8.290 nan 0.000 0.492 50 P HA -0.004 nan 4.420 nan 0.000 0.228 50 P C 1.706 178.841 177.300 -0.274 0.000 1.151 50 P CA 2.176 64.649 63.100 -1.044 0.000 0.770 50 P CB -0.520 30.458 31.700 -1.204 0.000 0.786 51 T N -4.143 110.255 114.554 -0.260 0.000 3.219 51 T HA 0.200 4.550 4.350 0.000 0.000 0.249 51 T C 0.614 175.334 174.700 0.034 0.000 1.099 51 T CA -0.213 61.823 62.100 -0.107 0.000 0.988 51 T CB -0.282 68.490 68.868 -0.161 0.000 0.999 51 T HN -0.061 nan 8.240 nan 0.000 0.550 52 R N 0.618 121.201 120.500 0.138 0.000 2.621 52 R HA 0.464 4.804 4.340 0.000 0.000 0.284 52 R C -2.383 174.138 176.300 0.369 0.000 0.998 52 R CA -2.076 54.129 56.100 0.176 0.000 0.895 52 R CB 1.807 32.170 30.300 0.105 0.000 1.195 52 R HN -0.168 nan 8.270 nan 0.000 0.450 53 P HA -0.174 nan 4.420 nan 0.000 0.218 53 P C 0.091 177.608 177.300 0.362 0.000 1.148 53 P CA 1.255 64.565 63.100 0.351 0.000 0.822 53 P CB 0.183 31.987 31.700 0.173 0.000 0.784 54 D N -1.725 118.824 120.400 0.247 0.000 2.178 54 D HA -0.206 4.434 4.640 0.000 0.000 0.202 54 D C 1.958 178.374 176.300 0.194 0.000 0.974 54 D CA 0.717 54.825 54.000 0.180 0.000 0.841 54 D CB -1.126 39.747 40.800 0.122 0.000 0.953 54 D HN 0.232 nan 8.370 nan 0.000 0.478 55 W N 1.325 122.620 121.300 -0.008 0.000 2.342 55 W HA -0.220 4.440 4.660 0.000 0.000 0.297 55 W C 1.795 178.179 176.519 -0.226 0.000 1.213 55 W CA 1.431 58.687 57.345 -0.149 0.000 1.251 55 W CB -0.350 28.965 29.460 -0.241 0.000 1.136 55 W HN -0.072 nan 8.180 nan 0.000 0.526 56 Y N -0.462 120.023 120.300 0.309 0.000 2.286 56 Y HA -0.036 4.514 4.550 0.000 0.000 0.293 56 Y C 2.606 178.509 175.900 0.005 0.000 1.124 56 Y CA 1.585 59.764 58.100 0.131 0.000 1.178 56 Y CB -0.882 37.704 38.460 0.211 0.000 1.010 56 Y HN -0.229 nan 8.280 nan 0.000 0.536 57 R N 0.021 120.632 120.500 0.185 0.000 2.096 57 R HA -0.201 4.139 4.340 0.000 0.000 0.235 57 R C 2.128 178.423 176.300 -0.009 0.000 1.127 57 R CA 1.416 57.564 56.100 0.080 0.000 0.968 57 R CB -0.409 29.942 30.300 0.084 0.000 0.861 57 R HN 0.291 nan 8.270 nan 0.000 0.440 58 Q N 1.134 120.903 119.800 -0.050 0.000 2.077 58 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 58 Q C 2.043 177.912 176.000 -0.220 0.000 0.989 58 Q CA 2.587 58.307 55.803 -0.137 0.000 0.853 58 Q CB -0.249 28.383 28.738 -0.178 0.000 0.907 58 Q HN 0.376 nan 8.270 nan 0.000 0.418 59 S N -0.928 114.591 115.700 -0.301 0.000 2.383 59 S HA -0.093 4.377 4.470 0.000 0.000 0.227 59 S C 1.975 176.460 174.600 -0.192 0.000 1.026 59 S CA 1.109 59.101 58.200 -0.346 0.000 0.981 59 S CB -0.527 62.405 63.200 -0.446 0.000 0.818 59 S HN 0.431 nan 8.310 nan 0.000 0.472 60 L N 1.478 122.638 121.223 -0.105 0.000 2.056 60 L HA 0.029 4.369 4.340 0.000 0.000 0.207 60 L C 3.239 180.076 176.870 -0.055 0.000 1.078 60 L CA 0.983 55.791 54.840 -0.054 0.000 0.749 60 L CB -1.004 41.048 42.059 -0.011 0.000 0.901 60 L HN 0.441 nan 8.230 nan 0.000 0.433 61 A N 0.447 123.231 122.820 -0.060 0.000 1.884 61 A HA -0.292 4.028 4.320 0.000 0.000 0.219 61 A C 2.174 179.714 177.584 -0.074 0.000 1.197 61 A CA 2.216 54.218 52.037 -0.058 0.000 0.637 61 A CB -0.646 18.319 19.000 -0.058 0.000 0.827 61 A HN 0.493 nan 8.150 nan 0.000 0.450 62 E N -1.040 119.091 120.200 -0.116 0.000 2.110 62 E HA -0.260 4.090 4.350 0.000 0.000 0.193 62 E C 2.276 178.827 176.600 -0.082 0.000 0.988 62 E CA 1.210 57.533 56.400 -0.127 0.000 0.804 62 E CB -0.193 29.376 29.700 -0.218 0.000 0.745 62 E HN 0.820 nan 8.360 nan 0.000 0.458 63 Q N 1.096 120.851 119.800 -0.075 0.000 2.096 63 Q HA -0.194 4.147 4.340 0.000 0.000 0.204 63 Q C 2.049 178.044 176.000 -0.008 0.000 0.982 63 Q CA 1.330 57.118 55.803 -0.024 0.000 0.850 63 Q CB 0.054 28.778 28.738 -0.024 0.000 0.901 63 Q HN 0.132 nan 8.270 nan 0.000 0.422 64 R N -0.169 120.319 120.500 -0.020 0.000 2.189 64 R HA -0.118 4.222 4.340 0.000 0.000 0.223 64 R C 1.361 177.655 176.300 -0.010 0.000 1.092 64 R CA 1.174 57.266 56.100 -0.014 0.000 0.989 64 R CB 0.110 30.401 30.300 -0.016 0.000 0.876 64 R HN 0.197 nan 8.270 nan 0.000 0.457 65 E N -0.921 119.272 120.200 -0.012 0.000 2.474 65 E HA 0.084 4.434 4.350 0.000 0.000 0.195 65 E C 0.645 177.254 176.600 0.016 0.000 1.039 65 E CA 0.459 56.855 56.400 -0.007 0.000 0.881 65 E CB 0.703 30.389 29.700 -0.023 0.000 0.970 65 E HN 0.376 nan 8.360 nan 0.000 0.486 66 G N 1.104 109.926 108.800 0.037 0.000 2.168 66 G HA2 -0.388 3.572 3.960 0.000 0.000 0.257 66 G HA3 -0.388 3.572 3.960 0.000 0.000 0.257 66 G C 1.011 176.042 174.900 0.218 0.000 0.997 66 G CA 0.697 45.849 45.100 0.087 0.000 0.708 66 G HN 0.333 nan 8.290 nan 0.000 0.520 67 R N -0.300 120.277 120.500 0.127 0.000 2.365 67 R HA 0.603 4.943 4.340 0.000 0.000 0.223 67 R C 0.914 176.997 176.300 -0.361 0.000 0.899 67 R CA 0.886 56.986 56.100 0.000 0.000 1.059 67 R CB 0.676 30.916 30.300 -0.101 0.000 1.086 67 R HN 0.771 nan 8.270 nan 0.000 0.522 68 A N 0.561 123.312 122.820 -0.116 0.000 2.594 68 A HA 0.577 4.897 4.320 0.000 0.000 0.295 68 A C -1.518 176.132 177.584 0.111 0.000 1.071 68 A CA -0.657 51.241 52.037 -0.231 0.000 0.685 68 A CB 1.328 20.120 19.000 -0.347 0.000 1.285 68 A HN 0.106 nan 8.150 nan 0.000 0.405 69 L N 2.612 123.956 121.223 0.202 0.000 2.433 69 L HA 0.387 4.727 4.340 0.000 0.000 0.256 69 L C -2.474 174.485 176.870 0.150 0.000 1.063 69 L CA -1.640 53.330 54.840 0.217 0.000 0.922 69 L CB 1.758 44.013 42.059 0.327 0.000 1.238 69 L HN 0.471 nan 8.230 nan 0.000 0.466 70 P HA 0.397 nan 4.420 nan 0.000 0.281 70 P C -0.956 176.359 177.300 0.024 0.000 1.249 70 P CA -0.326 62.758 63.100 -0.025 0.000 0.810 70 P CB 1.888 33.529 31.700 -0.098 0.000 1.008 71 L N 1.103 122.335 121.223 0.016 0.000 2.401 71 L HA 0.694 5.034 4.340 0.000 0.000 0.266 71 L C 0.143 177.012 176.870 -0.001 0.000 0.991 71 L CA -1.169 53.681 54.840 0.016 0.000 0.818 71 L CB 2.171 44.239 42.059 0.014 0.000 1.321 71 L HN 0.326 nan 8.230 nan 0.000 0.413 72 A N 2.413 125.229 122.820 -0.006 0.000 2.301 72 A HA 0.692 5.012 4.320 0.000 0.000 0.298 72 A C -0.487 177.072 177.584 -0.042 0.000 1.185 72 A CA -0.441 51.580 52.037 -0.027 0.000 0.830 72 A CB 0.897 19.886 19.000 -0.019 0.000 1.112 72 A HN 0.398 nan 8.150 nan 0.000 0.508 73 V N 4.121 123.991 119.914 -0.073 0.000 2.350 73 V HA 0.414 4.534 4.120 0.000 0.000 0.276 73 V C 0.355 176.416 176.094 -0.055 0.000 1.028 73 V CA -0.279 61.983 62.300 -0.063 0.000 0.860 73 V CB 0.691 32.465 31.823 -0.081 0.000 0.990 73 V HN 0.921 nan 8.190 nan 0.000 0.453 74 R N 3.941 124.421 120.500 -0.033 0.000 2.599 74 R HA 0.664 5.004 4.340 0.000 0.000 0.295 74 R C -1.565 174.725 176.300 -0.017 0.000 0.963 74 R CA -0.972 55.113 56.100 -0.025 0.000 0.883 74 R CB 2.250 32.538 30.300 -0.020 0.000 1.171 74 R HN 0.454 nan 8.270 nan 0.000 0.450 75 L N 2.873 124.088 121.223 -0.013 0.000 2.353 75 L HA 0.409 4.749 4.340 0.000 0.000 0.270 75 L C 0.584 177.451 176.870 -0.006 0.000 1.003 75 L CA 0.767 55.602 54.840 -0.009 0.000 0.862 75 L CB 1.039 43.096 42.059 -0.005 0.000 1.221 75 L HN 0.930 nan 8.230 nan 0.000 0.430 76 G N 3.397 112.193 108.800 -0.007 0.000 2.574 76 G HA2 -0.335 3.625 3.960 0.000 0.000 0.301 76 G HA3 -0.335 3.625 3.960 0.000 0.000 0.301 76 G C 0.710 175.607 174.900 -0.005 0.000 1.166 76 G CA 0.401 45.498 45.100 -0.005 0.000 0.971 76 G HN 0.782 nan 8.290 nan 0.000 0.542 77 V N 1.729 121.641 119.914 -0.004 0.000 3.235 77 V HA 0.398 4.518 4.120 0.000 0.000 0.259 77 V C 1.127 177.218 176.094 -0.005 0.000 1.133 77 V CA 2.397 64.694 62.300 -0.004 0.000 1.128 77 V CB 0.239 32.060 31.823 -0.003 0.000 0.757 77 V HN 0.770 nan 8.190 nan 0.000 0.469 78 Q N 0.868 120.665 119.800 -0.005 0.000 2.290 78 Q HA 0.404 4.745 4.340 0.000 0.000 0.259 78 Q C -0.763 175.230 176.000 -0.011 0.000 0.941 78 Q CA -0.395 55.406 55.803 -0.004 0.000 0.912 78 Q CB 1.587 30.326 28.738 0.000 0.000 1.244 78 Q HN 0.400 nan 8.270 nan 0.000 0.441 79 L N 4.986 126.201 121.223 -0.014 0.000 2.361 79 L HA 0.214 4.554 4.340 0.000 0.000 0.278 79 L C -0.524 176.327 176.870 -0.032 0.000 1.113 79 L CA 0.533 55.355 54.840 -0.030 0.000 0.849 79 L CB 1.030 43.070 42.059 -0.032 0.000 1.155 79 L HN 0.764 nan 8.230 nan 0.000 0.452 80 V N 4.589 124.466 119.914 -0.062 0.000 3.432 80 V HA 0.625 4.745 4.120 0.000 0.000 0.298 80 V C 0.765 176.761 176.094 -0.164 0.000 1.464 80 V CA 0.666 62.935 62.300 -0.052 0.000 1.046 80 V CB -0.032 31.778 31.823 -0.020 0.000 0.887 80 V HN 1.078 nan 8.190 nan 0.000 0.441 81 G N -0.514 108.096 108.800 -0.316 0.000 2.356 81 G HA2 0.363 4.323 3.960 0.000 0.000 0.266 81 G HA3 0.363 4.323 3.960 0.000 0.000 0.266 81 G C -0.759 173.834 174.900 -0.511 0.000 1.312 81 G CA 0.370 45.051 45.100 -0.699 0.000 0.922 81 G HN 0.138 nan 8.290 nan 0.000 0.480 82 T N -1.568 112.667 114.554 -0.531 0.000 2.853 82 T HA 0.768 5.118 4.350 0.000 0.000 0.311 82 T C -1.143 173.506 174.700 -0.085 0.000 1.307 82 T CA 0.839 62.806 62.100 -0.223 0.000 1.019 82 T CB 1.859 70.700 68.868 -0.045 0.000 1.264 82 T HN 1.790 nan 8.240 nan 0.000 0.497 83 T N 1.160 115.709 114.554 -0.007 0.000 2.749 83 T HA 0.738 5.088 4.350 0.000 0.000 0.310 83 T C -2.034 172.663 174.700 -0.005 0.000 1.496 83 T CA -0.689 61.426 62.100 0.024 0.000 1.006 83 T CB 1.299 70.143 68.868 -0.041 0.000 1.457 83 T HN 1.048 nan 8.240 nan 0.000 0.497 84 R N 1.035 121.536 120.500 0.001 0.000 2.692 84 R HA 0.636 4.976 4.340 0.000 0.000 0.269 84 R C -1.887 174.364 176.300 -0.081 0.000 1.030 84 R CA -0.910 55.160 56.100 -0.049 0.000 0.882 84 R CB 0.641 30.881 30.300 -0.099 0.000 1.250 84 R HN 0.413 nan 8.270 nan 0.000 0.465 85 F N 1.040 121.036 119.950 0.075 0.000 2.410 85 F HA 0.780 5.307 4.527 0.000 0.000 0.349 85 F C 0.584 176.307 175.800 -0.128 0.000 1.117 85 F CA -0.064 58.005 58.000 0.115 0.000 1.104 85 F CB 1.964 41.128 39.000 0.272 0.000 1.122 85 F HN 0.865 nan 8.300 nan 0.000 0.483 86 A N 1.102 123.854 122.820 -0.112 0.000 2.525 86 A HA 0.738 5.059 4.320 0.000 0.000 0.291 86 A C -0.340 176.922 177.584 -0.536 0.000 1.268 86 A CA -0.804 50.843 52.037 -0.651 0.000 0.712 86 A CB 0.840 19.321 19.000 -0.864 0.000 1.320 86 A HN 0.580 nan 8.150 nan 0.000 0.456 87 E N -0.626 119.255 120.200 -0.533 0.000 2.228 87 E HA -0.180 4.170 4.350 0.000 0.000 0.213 87 E C -1.023 175.500 176.600 -0.129 0.000 1.282 87 E CA 0.941 57.209 56.400 -0.220 0.000 0.707 87 E CB -1.868 27.854 29.700 0.036 0.000 1.150 87 E HN 0.473 nan 8.360 nan 0.000 0.362 88 F N 0.117 120.074 119.950 0.012 0.000 2.578 88 F HA 0.080 4.607 4.527 0.000 0.000 0.381 88 F C 1.634 177.429 175.800 -0.008 0.000 1.069 88 F CA -0.321 57.673 58.000 -0.010 0.000 1.231 88 F CB 0.413 39.392 39.000 -0.037 0.000 1.086 88 F HN 0.020 nan 8.300 nan 0.000 0.564 89 L N 6.528 127.857 121.223 0.178 0.000 2.371 89 L HA 0.233 4.573 4.340 0.000 0.000 0.262 89 L C -1.868 175.042 176.870 0.066 0.000 1.054 89 L CA -1.653 53.244 54.840 0.095 0.000 0.924 89 L CB 0.842 42.940 42.059 0.066 0.000 1.295 89 L HN 0.394 nan 8.230 nan 0.000 0.441 90 P HA -0.156 nan 4.420 nan 0.000 0.221 90 P C 1.417 178.711 177.300 -0.011 0.000 1.145 90 P CA 0.761 63.863 63.100 0.003 0.000 0.795 90 P CB 0.377 32.078 31.700 0.002 0.000 0.775 91 A N -1.274 121.548 122.820 0.004 0.000 2.168 91 A HA -0.053 4.267 4.320 0.000 0.000 0.215 91 A C 1.946 179.529 177.584 -0.002 0.000 1.152 91 A CA 0.956 52.993 52.037 -0.000 0.000 0.716 91 A CB -1.189 17.816 19.000 0.008 0.000 0.794 91 A HN 0.146 nan 8.150 nan 0.000 0.465 92 L N -0.366 120.857 121.223 -0.001 0.000 2.121 92 L HA 0.130 4.470 4.340 0.000 0.000 0.200 92 L C -1.381 175.479 176.870 -0.018 0.000 1.077 92 L CA 0.072 54.911 54.840 -0.002 0.000 0.766 92 L CB -1.575 40.489 42.059 0.009 0.000 0.931 92 L HN 0.203 nan 8.230 nan 0.000 0.452 93 P HA 0.463 nan 4.420 nan 0.000 0.282 93 P C -1.164 176.110 177.300 -0.042 0.000 1.259 93 P CA -0.137 62.936 63.100 -0.046 0.000 0.826 93 P CB 2.038 33.681 31.700 -0.093 0.000 1.064 94 A N 0.148 122.964 122.820 -0.007 0.000 2.606 94 A HA 0.766 5.086 4.320 0.000 0.000 0.293 94 A C -0.691 176.950 177.584 0.095 0.000 1.082 94 A CA -0.289 51.753 52.037 0.009 0.000 0.685 94 A CB 0.801 19.820 19.000 0.031 0.000 1.284 94 A HN 0.891 nan 8.150 nan 0.000 0.408 95 C N -0.634 118.728 119.300 0.104 0.000 3.316 95 C HA 0.914 5.374 4.460 0.000 0.000 0.360 95 C C -0.816 174.268 174.990 0.155 0.000 1.560 95 C CA -0.536 58.609 59.018 0.212 0.000 1.229 95 C CB 0.951 28.934 27.740 0.406 0.000 1.823 95 C HN 1.212 nan 8.230 nan 0.000 0.440 96 E N 0.121 120.439 120.200 0.197 0.000 2.238 96 E HA 0.765 5.115 4.350 0.000 0.000 0.267 96 E C -1.535 175.225 176.600 0.266 0.000 0.887 96 E CA -0.633 55.890 56.400 0.205 0.000 0.769 96 E CB 1.571 31.416 29.700 0.242 0.000 1.187 96 E HN 0.649 nan 8.360 nan 0.000 0.416 97 I N 3.567 124.223 120.570 0.143 0.000 2.404 97 I HA 0.651 4.821 4.170 0.000 0.000 0.293 97 I C 0.510 176.646 176.117 0.031 0.000 0.992 97 I CA -0.168 61.165 61.300 0.056 0.000 1.149 97 I CB 1.735 39.685 38.000 -0.082 0.000 1.315 97 I HN 0.778 nan 8.210 nan 0.000 0.446 98 G N 3.436 112.308 108.800 0.120 0.000 2.441 98 G HA2 0.125 4.086 3.960 0.000 0.000 0.225 98 G HA3 0.125 4.086 3.960 0.000 0.000 0.225 98 G C -1.413 173.670 174.900 0.305 0.000 1.200 98 G CA -0.777 44.300 45.100 -0.039 0.000 0.947 98 G HN 0.615 nan 8.290 nan 0.000 0.484 99 W N 0.604 121.967 121.300 0.106 0.000 6.840 99 W HA -0.179 4.481 4.660 0.000 0.000 0.413 99 W C -0.176 176.515 176.519 0.287 0.000 1.605 99 W CA 1.047 58.542 57.345 0.251 0.000 1.122 99 W CB -2.494 27.013 29.460 0.078 0.000 2.811 99 W HN 0.487 nan 8.180 nan 0.000 1.578 100 T N 1.898 116.649 114.554 0.328 0.000 2.771 100 T HA 0.549 4.899 4.350 0.000 0.000 0.281 100 T C -0.023 174.873 174.700 0.326 0.000 0.982 100 T CA -0.197 62.041 62.100 0.229 0.000 0.978 100 T CB 1.638 70.565 68.868 0.098 0.000 0.930 100 T HN 0.307 nan 8.240 nan 0.000 0.447 101 W N 3.597 125.001 121.300 0.174 0.000 3.167 101 W HA 0.736 5.396 4.660 0.000 0.000 0.324 101 W C -2.755 173.859 176.519 0.158 0.000 1.230 101 W CA -1.350 56.077 57.345 0.136 0.000 1.184 101 W CB 0.665 30.188 29.460 0.105 0.000 1.414 101 W HN 0.425 nan 8.180 nan 0.000 0.551 102 L N 2.234 123.771 121.223 0.523 0.000 2.422 102 L HA 0.225 4.565 4.340 0.000 0.000 0.264 102 L C -0.168 177.029 176.870 0.545 0.000 0.984 102 L CA -0.838 54.205 54.840 0.339 0.000 0.819 102 L CB 2.177 44.403 42.059 0.279 0.000 1.330 102 L HN 0.495 nan 8.230 nan 0.000 0.410 103 D N 1.354 121.961 120.400 0.344 0.000 2.506 103 D HA -0.064 4.576 4.640 0.000 0.000 0.234 103 D C 1.199 177.478 176.300 -0.035 0.000 1.143 103 D CA 0.217 54.359 54.000 0.236 0.000 0.871 103 D CB 1.023 41.918 40.800 0.158 0.000 1.190 103 D HN 0.608 nan 8.370 nan 0.000 0.459 104 Q N 3.006 122.657 119.800 -0.249 0.000 2.224 104 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 104 Q C 1.686 177.458 176.000 -0.381 0.000 0.970 104 Q CA 1.170 56.535 55.803 -0.731 0.000 0.865 104 Q CB -0.282 28.194 28.738 -0.437 0.000 0.922 104 Q HN 0.491 nan 8.270 nan 0.000 0.445 105 A N 0.945 123.676 122.820 -0.148 0.000 2.259 105 A HA -0.120 4.200 4.320 0.000 0.000 0.212 105 A C 1.733 179.312 177.584 -0.009 0.000 1.178 105 A CA 0.911 52.914 52.037 -0.058 0.000 0.734 105 A CB -0.099 18.888 19.000 -0.022 0.000 0.774 105 A HN 0.315 nan 8.150 nan 0.000 0.481 106 Q N -0.596 119.212 119.800 0.013 0.000 2.281 106 Q HA 0.076 4.416 4.340 0.000 0.000 0.215 106 Q C -0.483 175.644 176.000 0.212 0.000 0.867 106 Q CA 0.082 55.952 55.803 0.110 0.000 0.940 106 Q CB 0.088 28.901 28.738 0.126 0.000 1.111 106 Q HN 0.855 nan 8.270 nan 0.000 0.513 107 H N -0.193 118.914 119.070 0.061 0.000 2.899 107 H HA 0.236 4.792 4.556 0.000 0.000 0.303 107 H C 0.979 176.337 175.328 0.049 0.000 1.042 107 H CA 0.355 56.439 56.048 0.060 0.000 1.479 107 H CB 0.633 30.433 29.762 0.064 0.000 1.493 107 H HN 0.394 nan 8.280 nan 0.000 0.534 108 G N 2.080 110.973 108.800 0.154 0.000 2.194 108 G HA2 -0.400 3.560 3.960 0.000 0.000 0.236 108 G HA3 -0.400 3.560 3.960 0.000 0.000 0.236 108 G C 1.332 176.285 174.900 0.088 0.000 0.987 108 G CA 0.469 45.630 45.100 0.101 0.000 0.635 108 G HN 0.645 nan 8.290 nan 0.000 0.520 109 S N 0.028 115.785 115.700 0.095 0.000 2.527 109 S HA 0.394 4.864 4.470 0.000 0.000 0.222 109 S C 2.335 176.979 174.600 0.074 0.000 0.985 109 S CA 1.615 59.859 58.200 0.074 0.000 0.921 109 S CB 0.107 63.348 63.200 0.069 0.000 0.772 109 S HN 2.416 nan 8.310 nan 0.000 0.529 110 G N 0.759 109.615 108.800 0.092 0.000 2.176 110 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 110 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 110 G C 0.546 175.502 174.900 0.094 0.000 0.979 110 G CA 0.405 45.577 45.100 0.120 0.000 0.641 110 G HN 0.641 nan 8.290 nan 0.000 0.530 111 L N 1.717 122.980 121.223 0.068 0.000 2.012 111 L HA 0.056 4.396 4.340 0.000 0.000 0.210 111 L C 2.296 179.209 176.870 0.070 0.000 1.073 111 L CA 3.251 58.121 54.840 0.050 0.000 0.748 111 L CB -0.893 41.198 42.059 0.053 0.000 0.891 111 L HN 0.397 nan 8.230 nan 0.000 0.431 112 N N -0.530 118.219 118.700 0.081 0.000 2.104 112 N HA -0.233 4.507 4.740 0.000 0.000 0.190 112 N C 2.121 177.700 175.510 0.115 0.000 1.024 112 N CA 1.571 54.666 53.050 0.074 0.000 0.853 112 N CB -0.181 38.332 38.487 0.044 0.000 1.008 112 N HN 0.292 nan 8.380 nan 0.000 0.424 113 R N -0.655 119.940 120.500 0.159 0.000 2.080 113 R HA -0.179 4.161 4.340 0.000 0.000 0.236 113 R C 2.076 178.598 176.300 0.370 0.000 1.137 113 R CA 1.932 58.189 56.100 0.261 0.000 0.943 113 R CB -0.323 30.176 30.300 0.331 0.000 0.846 113 R HN 0.325 nan 8.270 nan 0.000 0.431 114 M N 0.536 120.297 119.600 0.269 0.000 2.132 114 M HA -0.103 4.377 4.480 0.000 0.000 0.263 114 M C 1.842 178.263 176.300 0.202 0.000 1.065 114 M CA 1.566 56.960 55.300 0.157 0.000 1.122 114 M CB -0.187 32.326 32.600 -0.144 0.000 1.365 114 M HN 0.153 nan 8.290 nan 0.000 0.411 115 I N 0.052 120.698 120.570 0.127 0.000 2.118 115 I HA -0.378 3.792 4.170 0.000 0.000 0.241 115 I C 2.141 178.327 176.117 0.114 0.000 1.070 115 I CA 1.320 62.675 61.300 0.092 0.000 1.327 115 I CB -0.626 37.400 38.000 0.043 0.000 1.034 115 I HN 0.256 nan 8.210 nan 0.000 0.405 116 K N 0.029 120.516 120.400 0.145 0.000 2.097 116 K HA -0.222 4.098 4.320 0.000 0.000 0.206 116 K C 2.031 178.771 176.600 0.234 0.000 1.049 116 K CA 1.522 57.894 56.287 0.142 0.000 0.933 116 K CB -0.805 31.776 32.500 0.135 0.000 0.717 116 K HN 0.388 nan 8.250 nan 0.000 0.442 117 Y N 2.059 122.506 120.300 0.244 0.000 2.097 117 Y HA -0.191 4.359 4.550 0.000 0.000 0.282 117 Y C 2.078 178.162 175.900 0.307 0.000 1.152 117 Y CA 1.398 59.706 58.100 0.346 0.000 1.136 117 Y CB -0.432 38.291 38.460 0.437 0.000 0.975 117 Y HN -0.107 nan 8.280 nan 0.000 0.498 118 L N -0.438 120.881 121.223 0.160 0.000 2.012 118 L HA -0.301 4.039 4.340 0.000 0.000 0.210 118 L C 2.534 179.443 176.870 0.065 0.000 1.073 118 L CA 2.088 56.962 54.840 0.058 0.000 0.748 118 L CB -0.554 41.585 42.059 0.132 0.000 0.891 118 L HN 0.400 nan 8.230 nan 0.000 0.431 119 M N -0.977 118.676 119.600 0.088 0.000 2.236 119 M HA -0.159 4.321 4.480 0.000 0.000 0.266 119 M C 2.253 178.648 176.300 0.157 0.000 1.070 119 M CA 1.450 56.850 55.300 0.166 0.000 1.137 119 M CB -0.119 32.389 32.600 -0.154 0.000 1.378 119 M HN 0.184 nan 8.290 nan 0.000 0.426 120 L N -0.316 120.906 121.223 -0.001 0.000 2.093 120 L HA -0.193 4.148 4.340 0.000 0.000 0.208 120 L C 2.654 179.254 176.870 -0.451 0.000 1.085 120 L CA 1.057 55.776 54.840 -0.202 0.000 0.755 120 L CB -0.588 41.407 42.059 -0.107 0.000 0.904 120 L HN 0.238 nan 8.230 nan 0.000 0.435 121 K N -0.362 119.891 120.400 -0.244 0.000 2.026 121 K HA -0.269 4.051 4.320 0.000 0.000 0.208 121 K C 2.190 178.761 176.600 -0.049 0.000 1.048 121 K CA 1.857 58.095 56.287 -0.081 0.000 0.929 121 K CB -0.227 32.194 32.500 -0.133 0.000 0.713 121 K HN 0.298 nan 8.250 nan 0.000 0.439 122 H N 0.273 119.294 119.070 -0.081 0.000 2.387 122 H HA -0.074 4.483 4.556 0.000 0.000 0.299 122 H C 1.644 176.859 175.328 -0.188 0.000 1.099 122 H CA 1.973 57.970 56.048 -0.085 0.000 1.315 122 H CB -0.060 29.683 29.762 -0.031 0.000 1.380 122 H HN 0.295 nan 8.280 nan 0.000 0.513 123 A N -0.322 122.333 122.820 -0.275 0.000 1.858 123 A HA -0.091 4.229 4.320 0.000 0.000 0.216 123 A C 2.085 179.313 177.584 -0.594 0.000 1.190 123 A CA 1.614 53.361 52.037 -0.483 0.000 0.617 123 A CB -0.910 17.796 19.000 -0.490 0.000 0.827 123 A HN 0.426 nan 8.150 nan 0.000 0.443 124 F N 0.106 119.759 119.950 -0.495 0.000 2.179 124 F HA 0.011 4.538 4.527 0.000 0.000 0.292 124 F C 2.084 177.739 175.800 -0.242 0.000 1.089 124 F CA 1.233 58.952 58.000 -0.468 0.000 1.295 124 F CB -0.366 38.069 39.000 -0.942 0.000 1.041 124 F HN 0.146 nan 8.300 nan 0.000 0.487 125 D N -0.210 120.203 120.400 0.022 0.000 2.123 125 D HA -0.086 4.554 4.640 0.000 0.000 0.200 125 D C 1.633 177.917 176.300 -0.027 0.000 0.976 125 D CA 1.231 55.287 54.000 0.093 0.000 0.831 125 D CB -0.445 40.467 40.800 0.187 0.000 0.974 125 D HN 0.273 nan 8.370 nan 0.000 0.469 126 N N -0.447 118.156 118.700 -0.162 0.000 2.333 126 N HA 0.124 4.864 4.740 0.000 0.000 0.183 126 N C 1.658 176.983 175.510 -0.308 0.000 1.030 126 N CA 0.282 53.189 53.050 -0.239 0.000 0.867 126 N CB 0.157 38.458 38.487 -0.309 0.000 1.027 126 N HN 0.007 nan 8.380 nan 0.000 0.435 127 L N 0.228 121.174 121.223 -0.460 0.000 2.492 127 L HA 0.232 4.572 4.340 0.000 0.000 0.223 127 L C 0.053 176.770 176.870 -0.255 0.000 1.132 127 L CA 0.159 54.767 54.840 -0.387 0.000 0.850 127 L CB -0.117 41.639 42.059 -0.504 0.000 0.966 127 L HN 0.124 nan 8.230 nan 0.000 0.454 128 R N -0.625 119.755 120.500 -0.199 0.000 3.525 128 R HA -0.149 4.191 4.340 0.000 0.000 0.276 128 R C -0.163 176.080 176.300 -0.096 0.000 1.116 128 R CA 0.129 56.173 56.100 -0.093 0.000 0.745 128 R CB -1.440 28.827 30.300 -0.056 0.000 1.185 128 R HN 0.186 nan 8.270 nan 0.000 0.454 129 M N 0.308 119.782 119.600 -0.211 0.000 2.234 129 M HA -0.054 4.426 4.480 0.000 0.000 0.326 129 M C 1.982 178.259 176.300 -0.038 0.000 1.077 129 M CA 0.884 56.047 55.300 -0.228 0.000 1.052 129 M CB 0.075 32.371 32.600 -0.506 0.000 1.607 129 M HN 0.175 nan 8.290 nan 0.000 0.445 130 V N 0.479 120.391 119.914 -0.002 0.000 3.471 130 V HA 0.254 4.374 4.120 0.000 0.000 0.258 130 V C 0.646 176.823 176.094 0.138 0.000 1.192 130 V CA 0.453 62.791 62.300 0.063 0.000 1.116 130 V CB -0.285 31.540 31.823 0.003 0.000 0.792 130 V HN 0.905 nan 8.190 nan 0.000 0.459 131 R N -0.092 120.458 120.500 0.083 0.000 2.584 131 R HA 0.691 5.031 4.340 0.000 0.000 0.276 131 R C -2.451 173.850 176.300 0.001 0.000 1.046 131 R CA -0.480 55.690 56.100 0.116 0.000 0.906 131 R CB 2.727 33.077 30.300 0.083 0.000 1.215 131 R HN 0.046 nan 8.270 nan 0.000 0.449 132 V N 3.909 123.860 119.914 0.062 0.000 2.483 132 V HA 0.319 4.439 4.120 0.000 0.000 0.297 132 V C -0.442 175.709 176.094 0.094 0.000 1.027 132 V CA -0.705 61.588 62.300 -0.011 0.000 0.855 132 V CB 1.648 33.384 31.823 -0.145 0.000 0.995 132 V HN 0.789 nan 8.190 nan 0.000 0.424 133 Q N 3.793 123.644 119.800 0.086 0.000 2.222 133 Q HA 0.802 5.142 4.340 0.000 0.000 0.252 133 Q C -1.701 174.348 176.000 0.082 0.000 0.926 133 Q CA -0.550 55.313 55.803 0.100 0.000 0.899 133 Q CB 1.711 30.502 28.738 0.088 0.000 1.250 133 Q HN 0.684 nan 8.270 nan 0.000 0.441 134 L N 1.829 123.113 121.223 0.101 0.000 2.388 134 L HA 0.652 4.992 4.340 0.000 0.000 0.264 134 L C -0.965 175.978 176.870 0.121 0.000 0.998 134 L CA -0.441 54.425 54.840 0.043 0.000 0.817 134 L CB 2.467 44.524 42.059 -0.003 0.000 1.338 134 L HN 0.832 nan 8.230 nan 0.000 0.414 135 S N -0.141 115.572 115.700 0.022 0.000 2.570 135 S HA 0.897 5.367 4.470 0.000 0.000 0.270 135 S C -0.887 173.722 174.600 0.015 0.000 1.149 135 S CA -0.650 57.616 58.200 0.111 0.000 0.837 135 S CB 2.339 65.560 63.200 0.036 0.000 1.124 135 S HN 0.677 nan 8.310 nan 0.000 0.465 136 T N -0.193 114.413 114.554 0.086 0.000 2.769 136 T HA 0.688 5.039 4.350 0.000 0.000 0.306 136 T C -0.786 173.879 174.700 -0.058 0.000 1.400 136 T CA -0.054 62.035 62.100 -0.019 0.000 1.007 136 T CB 1.137 69.978 68.868 -0.045 0.000 1.392 136 T HN 1.724 nan 8.240 nan 0.000 0.500 137 A N 1.433 124.182 122.820 -0.119 0.000 2.546 137 A HA 0.531 4.851 4.320 0.000 0.000 0.243 137 A C 1.778 179.089 177.584 -0.456 0.000 1.063 137 A CA 0.600 52.521 52.037 -0.193 0.000 0.757 137 A CB -0.484 18.447 19.000 -0.114 0.000 0.991 137 A HN 1.437 nan 8.150 nan 0.000 0.503 138 A N 2.447 124.890 122.820 -0.629 0.000 2.042 138 A HA -0.099 4.221 4.320 0.000 0.000 0.222 138 A C 2.214 179.411 177.584 -0.645 0.000 1.167 138 A CA 2.392 53.757 52.037 -1.120 0.000 0.649 138 A CB -0.456 18.126 19.000 -0.696 0.000 0.809 138 A HN 0.842 nan 8.150 nan 0.000 0.457 139 S N -0.426 115.028 115.700 -0.409 0.000 2.503 139 S HA 0.020 4.490 4.470 0.000 0.000 0.217 139 S C 0.939 175.142 174.600 -0.662 0.000 0.999 139 S CA -0.145 57.865 58.200 -0.317 0.000 0.914 139 S CB -0.169 62.993 63.200 -0.065 0.000 0.782 139 S HN 0.600 nan 8.310 nan 0.000 0.520 140 N N 2.365 120.598 118.700 -0.779 0.000 2.807 140 N HA 0.203 4.943 4.740 0.000 0.000 0.259 140 N C 0.671 175.896 175.510 -0.475 0.000 1.149 140 N CA -0.053 52.434 53.050 -0.938 0.000 1.042 140 N CB -0.188 37.921 38.487 -0.629 0.000 1.367 140 N HN 0.315 nan 8.380 nan 0.000 0.516 141 L N 1.273 122.267 121.223 -0.382 0.000 2.093 141 L HA -0.069 4.271 4.340 0.000 0.000 0.208 141 L C 2.418 179.219 176.870 -0.115 0.000 1.085 141 L CA 0.752 55.490 54.840 -0.169 0.000 0.755 141 L CB -0.204 41.796 42.059 -0.099 0.000 0.904 141 L HN 0.417 nan 8.230 nan 0.000 0.435 142 R N 0.907 121.333 120.500 -0.124 0.000 2.073 142 R HA -0.154 4.186 4.340 0.000 0.000 0.234 142 R C 2.339 178.582 176.300 -0.094 0.000 1.134 142 R CA 1.577 57.632 56.100 -0.076 0.000 0.952 142 R CB -0.281 29.992 30.300 -0.046 0.000 0.850 142 R HN 0.288 nan 8.270 nan 0.000 0.433 143 A N 0.397 123.141 122.820 -0.127 0.000 1.969 143 A HA -0.160 4.160 4.320 0.000 0.000 0.218 143 A C 2.034 179.546 177.584 -0.120 0.000 1.169 143 A CA 1.347 53.313 52.037 -0.119 0.000 0.635 143 A CB -0.364 18.564 19.000 -0.121 0.000 0.810 143 A HN 0.541 nan 8.150 nan 0.000 0.445 144 Q N -0.694 119.050 119.800 -0.094 0.000 2.079 144 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 144 Q C 2.243 178.216 176.000 -0.045 0.000 0.974 144 Q CA 1.156 56.941 55.803 -0.030 0.000 0.840 144 Q CB -0.447 28.353 28.738 0.103 0.000 0.898 144 Q HN 0.661 nan 8.270 nan 0.000 0.430 145 G N 0.963 109.743 108.800 -0.032 0.000 2.440 145 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 145 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 145 G C 1.517 176.389 174.900 -0.046 0.000 1.154 145 G CA 0.949 46.034 45.100 -0.025 0.000 0.767 145 G HN 0.419 nan 8.290 nan 0.000 0.552 146 A N 0.825 123.607 122.820 -0.064 0.000 1.883 146 A HA -0.020 4.300 4.320 0.000 0.000 0.217 146 A C 2.424 179.952 177.584 -0.094 0.000 1.186 146 A CA 1.494 53.493 52.037 -0.064 0.000 0.624 146 A CB -0.431 18.528 19.000 -0.068 0.000 0.822 146 A HN 0.379 nan 8.150 nan 0.000 0.444 147 I N -0.032 120.431 120.570 -0.179 0.000 2.179 147 I HA -0.261 3.909 4.170 0.000 0.000 0.242 147 I C 1.930 177.916 176.117 -0.219 0.000 1.088 147 I CA 1.540 62.664 61.300 -0.293 0.000 1.357 147 I CB -0.506 37.098 38.000 -0.661 0.000 1.051 147 I HN 0.271 nan 8.210 nan 0.000 0.409 148 D N 1.114 121.419 120.400 -0.158 0.000 2.133 148 D HA -0.196 4.444 4.640 0.000 0.000 0.195 148 D C 2.123 178.411 176.300 -0.019 0.000 0.997 148 D CA 1.213 55.189 54.000 -0.040 0.000 0.840 148 D CB -0.307 40.500 40.800 0.012 0.000 0.947 148 D HN 0.296 nan 8.370 nan 0.000 0.452 149 K N 0.254 120.638 120.400 -0.026 0.000 2.152 149 K HA -0.072 4.248 4.320 0.000 0.000 0.206 149 K C 2.263 178.862 176.600 -0.002 0.000 1.048 149 K CA 0.385 56.664 56.287 -0.013 0.000 0.933 149 K CB -0.224 32.269 32.500 -0.011 0.000 0.721 149 K HN 0.251 nan 8.250 nan 0.000 0.447 150 L N -0.255 120.971 121.223 0.005 0.000 2.362 150 L HA -0.072 4.268 4.340 0.000 0.000 0.219 150 L C 1.336 178.245 176.870 0.066 0.000 1.134 150 L CA 0.906 55.776 54.840 0.051 0.000 0.807 150 L CB -0.333 41.764 42.059 0.063 0.000 0.927 150 L HN 0.449 nan 8.230 nan 0.000 0.447 151 G N -0.494 108.330 108.800 0.041 0.000 2.141 151 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 151 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 151 G C 0.323 175.277 174.900 0.089 0.000 0.982 151 G CA -0.068 45.066 45.100 0.056 0.000 0.662 151 G HN 0.516 nan 8.290 nan 0.000 0.527 152 A N 0.098 122.971 122.820 0.088 0.000 2.425 152 A HA 0.628 4.948 4.320 0.000 0.000 0.249 152 A C 0.693 178.408 177.584 0.219 0.000 1.084 152 A CA 0.572 52.695 52.037 0.143 0.000 0.781 152 A CB 0.230 19.285 19.000 0.091 0.000 1.019 152 A HN 1.069 nan 8.150 nan 0.000 0.490 153 Q N 2.146 122.078 119.800 0.220 0.000 2.274 153 Q HA 0.469 4.809 4.340 0.000 0.000 0.256 153 Q C -0.120 175.989 176.000 0.182 0.000 0.927 153 Q CA -0.615 55.291 55.803 0.172 0.000 0.939 153 Q CB 1.362 30.157 28.738 0.096 0.000 1.201 153 Q HN 0.667 nan 8.270 nan 0.000 0.426 154 R N 1.524 122.057 120.500 0.055 0.000 2.590 154 R HA -0.019 4.321 4.340 0.000 0.000 0.274 154 R C 0.073 176.227 176.300 -0.243 0.000 1.061 154 R CA 0.507 56.394 56.100 -0.355 0.000 1.081 154 R CB 0.545 30.529 30.300 -0.526 0.000 0.984 154 R HN 0.878 nan 8.270 nan 0.000 0.448 155 E N 0.868 120.896 120.200 -0.287 0.000 2.441 155 E HA 0.210 4.560 4.350 0.000 0.000 0.212 155 E C 0.207 176.696 176.600 -0.184 0.000 0.840 155 E CA 0.088 56.389 56.400 -0.165 0.000 1.143 155 E CB 1.452 31.099 29.700 -0.088 0.000 1.153 155 E HN 0.805 nan 8.360 nan 0.000 0.539 156 G N 0.181 108.829 108.800 -0.254 0.000 2.430 156 G HA2 0.378 4.338 3.960 0.000 0.000 0.300 156 G HA3 0.378 4.338 3.960 0.000 0.000 0.300 156 G C -1.764 172.995 174.900 -0.236 0.000 1.330 156 G CA -0.625 44.342 45.100 -0.221 0.000 0.813 156 G HN -0.068 nan 8.290 nan 0.000 0.487 157 V N 1.178 121.001 119.914 -0.152 0.000 2.380 157 V HA 0.416 4.536 4.120 0.000 0.000 0.286 157 V C -0.093 175.991 176.094 -0.016 0.000 1.015 157 V CA -0.471 61.806 62.300 -0.039 0.000 0.834 157 V CB 1.047 32.848 31.823 -0.037 0.000 1.009 157 V HN 0.581 nan 8.190 nan 0.000 0.428 158 L N 5.327 126.534 121.223 -0.027 0.000 2.281 158 L HA 0.532 4.872 4.340 0.000 0.000 0.285 158 L C 0.631 177.532 176.870 0.051 0.000 1.074 158 L CA -0.355 54.451 54.840 -0.057 0.000 0.817 158 L CB 0.610 42.486 42.059 -0.304 0.000 1.168 158 L HN 0.539 nan 8.230 nan 0.000 0.434 159 R N 3.038 123.575 120.500 0.061 0.000 2.441 159 R HA 0.170 4.510 4.340 0.000 0.000 0.284 159 R C 0.161 176.523 176.300 0.104 0.000 1.070 159 R CA -0.702 55.444 56.100 0.077 0.000 1.047 159 R CB 0.316 30.648 30.300 0.052 0.000 1.016 159 R HN 0.549 nan 8.270 nan 0.000 0.477 160 N N 1.535 120.290 118.700 0.093 0.000 2.714 160 N HA -0.249 4.491 4.740 0.000 0.000 0.252 160 N C 0.026 175.602 175.510 0.111 0.000 1.014 160 N CA 0.880 53.979 53.050 0.081 0.000 0.735 160 N CB -1.033 37.488 38.487 0.057 0.000 0.924 160 N HN 0.654 nan 8.380 nan 0.000 0.540 161 H N -0.698 118.389 119.070 0.029 0.000 2.648 161 H HA 0.122 4.678 4.556 0.000 0.000 0.265 161 H C 0.760 176.110 175.328 0.036 0.000 0.961 161 H CA 0.676 56.744 56.048 0.033 0.000 1.185 161 H CB 0.762 30.545 29.762 0.036 0.000 1.449 161 H HN 0.563 nan 8.280 nan 0.000 0.523 162 R N -0.237 120.271 120.500 0.015 0.000 2.734 162 R HA 0.487 4.827 4.340 0.000 0.000 0.271 162 R C -1.471 174.834 176.300 0.009 0.000 1.021 162 R CA -0.984 55.110 56.100 -0.012 0.000 0.893 162 R CB 1.779 32.101 30.300 0.038 0.000 1.244 162 R HN -0.089 nan 8.270 nan 0.000 0.464 163 R N 1.288 121.793 120.500 0.009 0.000 2.589 163 R HA 0.468 4.808 4.340 0.000 0.000 0.293 163 R C -0.293 176.013 176.300 0.010 0.000 0.963 163 R CA -0.867 55.238 56.100 0.009 0.000 0.905 163 R CB 1.634 31.936 30.300 0.003 0.000 1.144 163 R HN 0.410 nan 8.270 nan 0.000 0.459 164 L N 1.069 122.293 121.223 0.002 0.000 2.479 164 L HA 0.257 4.597 4.340 0.000 0.000 0.249 164 L C 1.748 178.584 176.870 -0.057 0.000 1.178 164 L CA -0.154 54.678 54.840 -0.014 0.000 0.811 164 L CB 0.532 42.584 42.059 -0.011 0.000 1.187 164 L HN 0.796 nan 8.230 nan 0.000 0.480 165 A N 0.925 123.682 122.820 -0.106 0.000 1.948 165 A HA -0.153 4.167 4.320 0.000 0.000 0.220 165 A C 1.882 179.405 177.584 -0.102 0.000 1.177 165 A CA 2.072 54.031 52.037 -0.130 0.000 0.636 165 A CB -1.173 17.717 19.000 -0.183 0.000 0.815 165 A HN 0.968 nan 8.150 nan 0.000 0.449 166 G N -2.651 106.092 108.800 -0.095 0.000 2.985 166 G HA2 0.374 4.334 3.960 0.000 0.000 0.209 166 G HA3 0.374 4.334 3.960 0.000 0.000 0.209 166 G C 1.119 175.990 174.900 -0.048 0.000 1.165 166 G CA 0.652 45.709 45.100 -0.072 0.000 0.776 166 G HN 1.691 nan 8.290 nan 0.000 0.541 167 G N -0.318 108.458 108.800 -0.040 0.000 2.179 167 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 167 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 167 G C 0.519 175.410 174.900 -0.015 0.000 0.990 167 G CA 0.187 45.273 45.100 -0.023 0.000 0.646 167 G HN 0.751 nan 8.290 nan 0.000 0.517 168 R N 0.819 121.308 120.500 -0.017 0.000 2.522 168 R HA 0.486 4.826 4.340 0.000 0.000 0.284 168 R C 0.776 177.078 176.300 0.003 0.000 1.032 168 R CA -0.431 55.665 56.100 -0.007 0.000 1.049 168 R CB 0.083 30.378 30.300 -0.008 0.000 0.956 168 R HN 0.264 nan 8.270 nan 0.000 0.422 169 L N 3.598 124.826 121.223 0.008 0.000 2.456 169 L HA 0.083 4.423 4.340 0.000 0.000 0.272 169 L C 0.150 177.033 176.870 0.022 0.000 1.189 169 L CA 0.623 55.473 54.840 0.016 0.000 0.846 169 L CB 0.644 42.714 42.059 0.018 0.000 1.111 169 L HN 0.777 nan 8.230 nan 0.000 0.475 170 D N 0.470 120.887 120.400 0.029 0.000 2.570 170 D HA 0.283 4.923 4.640 0.000 0.000 0.244 170 D C -1.188 175.139 176.300 0.045 0.000 1.178 170 D CA -0.551 53.464 54.000 0.025 0.000 0.881 170 D CB 1.754 42.562 40.800 0.014 0.000 1.453 170 D HN 0.273 nan 8.370 nan 0.000 0.447 171 D N -0.139 120.282 120.400 0.035 0.000 2.358 171 D HA 0.351 4.992 4.640 0.000 0.000 0.244 171 D C -0.265 176.066 176.300 0.053 0.000 1.163 171 D CA 0.261 54.304 54.000 0.072 0.000 0.945 171 D CB 0.802 41.659 40.800 0.096 0.000 1.152 171 D HN 0.056 nan 8.370 nan 0.000 0.451 172 T N 1.078 115.699 114.554 0.111 0.000 2.807 172 T HA 0.349 4.699 4.350 0.000 0.000 0.279 172 T C -0.516 174.314 174.700 0.217 0.000 0.993 172 T CA -0.551 61.609 62.100 0.101 0.000 0.970 172 T CB 0.385 69.326 68.868 0.121 0.000 0.950 172 T HN 0.027 nan 8.240 nan 0.000 0.441 173 F N 2.943 122.873 119.950 -0.033 0.000 2.411 173 F HA 0.466 4.993 4.527 0.000 0.000 0.355 173 F C 0.259 175.996 175.800 -0.105 0.000 1.117 173 F CA -1.479 56.453 58.000 -0.113 0.000 1.139 173 F CB 0.657 39.635 39.000 -0.037 0.000 1.120 173 F HN 0.133 nan 8.300 nan 0.000 0.493 174 V N 5.466 125.317 119.914 -0.106 0.000 2.483 174 V HA 0.477 4.597 4.120 0.000 0.000 0.295 174 V C -0.659 175.288 176.094 -0.244 0.000 1.035 174 V CA -0.921 61.338 62.300 -0.068 0.000 0.896 174 V CB 1.421 33.188 31.823 -0.092 0.000 0.986 174 V HN 0.604 nan 8.190 nan 0.000 0.447 175 Y N 1.544 121.851 120.300 0.012 0.000 2.634 175 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 175 Y C 0.372 176.293 175.900 0.035 0.000 1.058 175 Y CA -0.730 57.382 58.100 0.020 0.000 1.081 175 Y CB 2.474 40.954 38.460 0.033 0.000 1.295 175 Y HN 0.705 nan 8.280 nan 0.000 0.487 176 S N 0.040 115.885 115.700 0.240 0.000 2.615 176 S HA 0.789 5.259 4.470 0.000 0.000 0.269 176 S C -1.805 172.917 174.600 0.203 0.000 1.161 176 S CA -0.825 57.491 58.200 0.193 0.000 0.817 176 S CB 1.508 64.794 63.200 0.143 0.000 1.131 176 S HN 0.537 nan 8.310 nan 0.000 0.467 177 I N 2.020 122.734 120.570 0.241 0.000 2.498 177 I HA 0.459 4.629 4.170 0.000 0.000 0.290 177 I C 0.337 176.650 176.117 0.327 0.000 1.032 177 I CA -0.574 60.886 61.300 0.268 0.000 1.073 177 I CB 2.533 40.743 38.000 0.350 0.000 1.251 177 I HN 0.954 nan 8.210 nan 0.000 0.426 178 T N -0.423 114.250 114.554 0.198 0.000 2.902 178 T HA 0.164 4.514 4.350 0.000 0.000 0.280 178 T C 0.927 175.648 174.700 0.035 0.000 0.992 178 T CA -0.606 61.598 62.100 0.173 0.000 1.015 178 T CB 1.316 70.249 68.868 0.108 0.000 1.044 178 T HN 0.688 nan 8.240 nan 0.000 0.520 179 D N -0.020 120.408 120.400 0.048 0.000 2.218 179 D HA -0.179 4.462 4.640 0.000 0.000 0.204 179 D C 1.440 177.660 176.300 -0.133 0.000 0.976 179 D CA 1.537 55.484 54.000 -0.090 0.000 0.853 179 D CB -0.843 39.971 40.800 0.024 0.000 0.939 179 D HN 0.885 nan 8.370 nan 0.000 0.481 180 H N 0.134 119.217 119.070 0.020 0.000 2.462 180 H HA 0.099 4.655 4.556 0.000 0.000 0.292 180 H C 1.568 176.885 175.328 -0.020 0.000 1.049 180 H CA 1.145 57.197 56.048 0.007 0.000 1.334 180 H CB 0.304 30.077 29.762 0.019 0.000 1.404 180 H HN 0.273 nan 8.280 nan 0.000 0.544 181 E N 0.044 120.288 120.200 0.074 0.000 2.318 181 E HA -0.121 4.229 4.350 0.000 0.000 0.193 181 E C 1.550 178.136 176.600 -0.024 0.000 0.998 181 E CA -0.088 56.330 56.400 0.030 0.000 0.859 181 E CB -0.000 29.732 29.700 0.054 0.000 0.812 181 E HN 0.571 nan 8.360 nan 0.000 0.492 182 W N 2.631 123.715 121.300 -0.359 0.000 2.335 182 W HA -0.103 4.557 4.660 0.000 0.000 0.311 182 W C -1.290 175.096 176.519 -0.222 0.000 1.213 182 W CA 0.952 58.006 57.345 -0.484 0.000 1.274 182 W CB -0.960 27.838 29.460 -1.103 0.000 1.148 182 W HN 0.032 nan 8.180 nan 0.000 0.498 183 P HA -0.247 nan 4.420 nan 0.000 0.216 183 P C 1.444 178.511 177.300 -0.389 0.000 1.154 183 P CA 2.615 65.449 63.100 -0.444 0.000 0.865 183 P CB -0.393 31.199 31.700 -0.180 0.000 0.789 184 Q N -1.267 118.385 119.800 -0.247 0.000 2.187 184 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 184 Q C 2.091 177.975 176.000 -0.194 0.000 0.957 184 Q CA 0.891 56.586 55.803 -0.180 0.000 0.857 184 Q CB -0.480 28.200 28.738 -0.097 0.000 0.929 184 Q HN 0.110 nan 8.270 nan 0.000 0.453 185 V N 1.334 121.126 119.914 -0.202 0.000 2.307 185 V HA -0.277 3.843 4.120 0.000 0.000 0.245 185 V C 2.270 178.210 176.094 -0.256 0.000 1.045 185 V CA 1.829 64.064 62.300 -0.110 0.000 1.024 185 V CB -0.492 31.398 31.823 0.112 0.000 0.651 185 V HN 0.311 nan 8.190 nan 0.000 0.449 186 K N 0.329 120.288 120.400 -0.736 0.000 1.977 186 K HA -0.270 4.050 4.320 0.000 0.000 0.218 186 K C 2.243 178.661 176.600 -0.303 0.000 1.051 186 K CA 2.019 57.841 56.287 -0.775 0.000 0.953 186 K CB -0.566 31.108 32.500 -1.376 0.000 0.727 186 K HN 0.383 nan 8.250 nan 0.000 0.445 187 A N 0.812 123.452 122.820 -0.300 0.000 1.940 187 A HA -0.256 4.064 4.320 0.000 0.000 0.221 187 A C 2.306 179.795 177.584 -0.159 0.000 1.190 187 A CA 2.524 54.453 52.037 -0.180 0.000 0.647 187 A CB -0.978 17.928 19.000 -0.157 0.000 0.821 187 A HN 0.600 nan 8.150 nan 0.000 0.457 188 A N -0.931 121.793 122.820 -0.160 0.000 1.929 188 A HA 0.127 4.447 4.320 0.000 0.000 0.216 188 A C 2.165 179.630 177.584 -0.198 0.000 1.176 188 A CA 1.279 53.229 52.037 -0.145 0.000 0.628 188 A CB -0.449 18.487 19.000 -0.107 0.000 0.816 188 A HN 0.469 nan 8.150 nan 0.000 0.444 189 L N -0.662 120.451 121.223 -0.185 0.000 2.027 189 L HA -0.183 4.157 4.340 0.000 0.000 0.206 189 L C 2.586 179.103 176.870 -0.589 0.000 1.074 189 L CA 1.608 56.265 54.840 -0.305 0.000 0.745 189 L CB -0.541 41.532 42.059 0.023 0.000 0.898 189 L HN 0.442 nan 8.230 nan 0.000 0.433 190 E N 0.104 120.103 120.200 -0.335 0.000 2.085 190 E HA -0.230 4.120 4.350 0.000 0.000 0.194 190 E C 2.196 178.666 176.600 -0.218 0.000 0.994 190 E CA 1.179 57.426 56.400 -0.255 0.000 0.801 190 E CB -0.205 29.437 29.700 -0.096 0.000 0.743 190 E HN 0.500 nan 8.360 nan 0.000 0.453 191 A N 1.282 123.976 122.820 -0.210 0.000 2.121 191 A HA -0.116 4.204 4.320 0.000 0.000 0.218 191 A C 2.154 179.615 177.584 -0.205 0.000 1.154 191 A CA 1.343 53.285 52.037 -0.159 0.000 0.679 191 A CB -0.372 18.552 19.000 -0.127 0.000 0.795 191 A HN 0.281 nan 8.150 nan 0.000 0.458 192 S N -1.420 114.047 115.700 -0.388 0.000 2.603 192 S HA 0.318 4.788 4.470 0.000 0.000 0.220 192 S C 0.322 174.725 174.600 -0.329 0.000 0.967 192 S CA -0.380 57.574 58.200 -0.410 0.000 0.920 192 S CB -0.546 62.330 63.200 -0.541 0.000 0.773 192 S HN 0.371 nan 8.310 nan 0.000 0.529 193 F N 0.000 119.900 119.950 -0.083 0.000 2.286 193 F HA 0.000 4.527 4.527 0.000 0.000 0.279 193 F CA 0.000 57.951 58.000 -0.081 0.000 1.383 193 F CB 0.000 38.922 39.000 -0.129 0.000 1.145 193 F HN 0.000 nan 8.300 nan 0.000 0.574