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 3hi1_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGGSIS SHYWSWIRQS PGKGLQWIGY DATA SEQUENCE IYYSGSTNYS PSLKSRVTIS VETAKNQFSL KMTAADTAVY YcARGPVPAL DATA SEQUENCE DPWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.028 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 2 V N 1.971 121.904 119.914 0.030 0.000 2.521 2 V HA 0.139 4.259 4.120 -0.001 0.000 0.286 2 V C -0.361 175.773 176.094 0.068 0.000 1.034 2 V CA 0.344 62.671 62.300 0.045 0.000 1.045 2 V CB 0.694 32.541 31.823 0.040 0.000 0.974 2 V HN 0.499 nan 8.190 nan 0.000 0.480 3 Q N 5.028 124.871 119.800 0.073 0.000 2.323 3 Q HA 0.623 4.963 4.340 -0.001 0.000 0.271 3 Q C -1.344 174.711 176.000 0.093 0.000 1.048 3 Q CA -0.698 55.155 55.803 0.083 0.000 0.792 3 Q CB 2.886 31.661 28.738 0.061 0.000 1.280 3 Q HN 0.588 nan 8.270 nan 0.000 0.441 4 L N 1.524 122.820 121.223 0.121 0.000 2.334 4 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 4 L C -0.386 176.540 176.870 0.094 0.000 1.020 4 L CA -0.933 53.977 54.840 0.118 0.000 0.812 4 L CB 1.405 43.568 42.059 0.172 0.000 1.264 4 L HN 0.521 nan 8.230 nan 0.000 0.439 5 Q N 2.222 122.057 119.800 0.058 0.000 2.483 5 Q HA 0.188 4.527 4.340 -0.001 0.000 0.245 5 Q C -0.909 175.118 176.000 0.044 0.000 0.902 5 Q CA -0.463 55.373 55.803 0.054 0.000 0.767 5 Q CB 1.149 29.908 28.738 0.035 0.000 1.341 5 Q HN 0.571 nan 8.270 nan 0.000 0.453 6 E N 1.209 121.458 120.200 0.082 0.000 2.397 6 E HA 0.648 4.997 4.350 -0.001 0.000 0.254 6 E C -0.593 176.048 176.600 0.067 0.000 1.231 6 E CA -0.352 56.124 56.400 0.127 0.000 0.954 6 E CB 0.833 30.680 29.700 0.245 0.000 1.024 6 E HN 0.577 nan 8.360 nan 0.000 0.481 7 S N -2.016 113.712 115.700 0.048 0.000 2.606 7 S HA 0.653 5.123 4.470 -0.001 0.000 0.290 7 S C -0.319 174.248 174.600 -0.055 0.000 1.103 7 S CA -0.506 57.687 58.200 -0.012 0.000 0.870 7 S CB 1.180 64.370 63.200 -0.016 0.000 1.077 7 S HN 1.251 nan 8.310 nan 0.000 0.448 8 G N 1.020 109.771 108.800 -0.082 0.000 2.356 8 G HA2 0.485 4.445 3.960 -0.001 0.000 0.300 8 G HA3 0.485 4.445 3.960 -0.001 0.000 0.300 8 G C -3.439 171.386 174.900 -0.125 0.000 1.331 8 G CA -0.515 44.514 45.100 -0.118 0.000 0.905 8 G HN 0.808 nan 8.290 nan 0.000 0.587 9 P HA 0.213 nan 4.420 nan 0.000 0.263 9 P C 1.199 178.418 177.300 -0.134 0.000 1.195 9 P CA 0.763 63.788 63.100 -0.125 0.000 0.762 9 P CB 0.927 32.554 31.700 -0.122 0.000 0.799 10 G N 2.772 111.495 108.800 -0.128 0.000 2.422 10 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.218 10 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.218 10 G C 0.228 175.055 174.900 -0.122 0.000 1.140 10 G CA 0.411 45.431 45.100 -0.133 0.000 0.775 10 G HN 0.466 nan 8.290 nan 0.000 0.545 11 L N 0.455 121.616 121.223 -0.103 0.000 2.346 11 L HA 0.731 5.071 4.340 -0.001 0.000 0.276 11 L C -1.035 175.805 176.870 -0.050 0.000 1.006 11 L CA -0.998 53.802 54.840 -0.065 0.000 0.817 11 L CB 2.516 44.557 42.059 -0.030 0.000 1.272 11 L HN -0.125 nan 8.230 nan 0.000 0.421 12 V N 4.418 124.313 119.914 -0.031 0.000 2.668 12 V HA 0.427 4.547 4.120 -0.001 0.000 0.304 12 V C -0.377 175.716 176.094 -0.003 0.000 1.071 12 V CA -1.062 61.216 62.300 -0.037 0.000 0.894 12 V CB 2.033 33.811 31.823 -0.076 0.000 1.008 12 V HN 0.674 nan 8.190 nan 0.000 0.425 13 K N 4.538 124.937 120.400 -0.001 0.000 2.295 13 K HA 0.350 4.670 4.320 -0.001 0.000 0.270 13 K C -2.522 174.080 176.600 0.003 0.000 1.011 13 K CA -1.425 54.869 56.287 0.013 0.000 0.953 13 K CB 0.482 32.988 32.500 0.009 0.000 0.956 13 K HN 0.351 nan 8.250 nan 0.000 0.477 14 P HA -0.161 nan 4.420 nan 0.000 0.265 14 P C 0.324 177.621 177.300 -0.004 0.000 1.187 14 P CA 0.753 63.857 63.100 0.007 0.000 0.766 14 P CB 0.630 32.337 31.700 0.012 0.000 0.820 15 S N -0.493 115.202 115.700 -0.009 0.000 2.298 15 S HA -0.279 4.190 4.470 -0.001 0.000 0.240 15 S C 0.436 175.021 174.600 -0.025 0.000 1.197 15 S CA 1.359 59.550 58.200 -0.015 0.000 1.575 15 S CB -2.167 61.026 63.200 -0.011 0.000 2.016 15 S HN 0.570 nan 8.310 nan 0.000 0.604 16 E N 2.000 122.183 120.200 -0.028 0.000 2.405 16 E HA 0.511 4.861 4.350 -0.001 0.000 0.253 16 E C 0.649 177.213 176.600 -0.059 0.000 1.257 16 E CA 0.185 56.561 56.400 -0.040 0.000 0.960 16 E CB 0.529 30.207 29.700 -0.037 0.000 1.077 16 E HN 0.650 nan 8.360 nan 0.000 0.512 17 T N -1.244 113.266 114.554 -0.074 0.000 2.945 17 T HA 0.525 4.875 4.350 -0.001 0.000 0.286 17 T C -0.603 174.015 174.700 -0.136 0.000 1.025 17 T CA -0.976 61.062 62.100 -0.102 0.000 1.039 17 T CB 0.982 69.790 68.868 -0.100 0.000 1.068 17 T HN 0.235 nan 8.240 nan 0.000 0.497 18 L N 1.806 122.917 121.223 -0.187 0.000 2.317 18 L HA 0.737 5.077 4.340 -0.001 0.000 0.281 18 L C -0.642 176.057 176.870 -0.285 0.000 1.024 18 L CA -0.140 54.545 54.840 -0.257 0.000 0.810 18 L CB 1.796 43.640 42.059 -0.358 0.000 1.240 18 L HN 0.915 nan 8.230 nan 0.000 0.427 19 S N 5.813 121.347 115.700 -0.276 0.000 2.532 19 S HA 0.829 5.298 4.470 -0.001 0.000 0.299 19 S C -0.670 173.736 174.600 -0.323 0.000 1.105 19 S CA -0.737 57.297 58.200 -0.278 0.000 1.018 19 S CB 1.297 64.386 63.200 -0.185 0.000 1.021 19 S HN 0.604 nan 8.310 nan 0.000 0.483 20 L N 1.533 122.509 121.223 -0.412 0.000 2.327 20 L HA 0.772 5.112 4.340 -0.001 0.000 0.258 20 L C -0.566 176.157 176.870 -0.244 0.000 1.024 20 L CA -0.621 53.976 54.840 -0.406 0.000 0.825 20 L CB 2.744 44.364 42.059 -0.732 0.000 1.386 20 L HN 0.610 nan 8.230 nan 0.000 0.417 21 T N 0.314 114.836 114.554 -0.054 0.000 2.991 21 T HA 0.237 4.587 4.350 -0.001 0.000 0.303 21 T C -1.302 173.452 174.700 0.091 0.000 1.015 21 T CA -0.295 61.825 62.100 0.035 0.000 1.007 21 T CB 1.591 70.444 68.868 -0.024 0.000 1.034 21 T HN 0.582 nan 8.240 nan 0.000 0.446 22 c N 3.574 122.128 118.600 -0.076 0.000 2.350 22 c HA 0.798 5.368 4.570 -0.001 0.000 0.348 22 c C 0.266 174.272 174.090 -0.141 0.000 1.260 22 c CA 0.033 56.220 56.329 -0.237 0.000 1.966 22 c CB -0.184 41.851 42.510 -0.792 0.000 2.380 22 c HN 0.923 nan 8.230 nan 0.000 0.535 23 T N 4.998 119.516 114.554 -0.061 0.000 2.812 23 T HA 0.474 4.824 4.350 -0.001 0.000 0.282 23 T C -0.522 174.156 174.700 -0.037 0.000 0.990 23 T CA -0.300 61.772 62.100 -0.047 0.000 0.960 23 T CB 1.371 70.222 68.868 -0.028 0.000 0.948 23 T HN 0.559 nan 8.240 nan 0.000 0.438 24 V N 3.697 123.565 119.914 -0.076 0.000 2.539 24 V HA 0.763 4.882 4.120 -0.001 0.000 0.292 24 V C 0.112 176.189 176.094 -0.028 0.000 1.045 24 V CA -0.566 61.697 62.300 -0.061 0.000 0.945 24 V CB 1.585 33.302 31.823 -0.175 0.000 0.993 24 V HN 1.104 nan 8.190 nan 0.000 0.464 25 S N 1.554 117.257 115.700 0.005 0.000 2.556 25 S HA 0.794 5.263 4.470 -0.001 0.000 0.271 25 S C 0.492 175.104 174.600 0.019 0.000 1.135 25 S CA -0.018 58.186 58.200 0.007 0.000 0.858 25 S CB 1.835 65.040 63.200 0.008 0.000 1.114 25 S HN 1.890 nan 8.310 nan 0.000 0.468 26 G N 0.422 109.231 108.800 0.014 0.000 2.284 26 G HA2 0.034 3.994 3.960 -0.001 0.000 0.247 26 G HA3 0.034 3.994 3.960 -0.001 0.000 0.247 26 G C 0.530 175.439 174.900 0.015 0.000 1.012 26 G CA 0.300 45.410 45.100 0.016 0.000 0.618 26 G HN 1.670 nan 8.290 nan 0.000 0.521 27 G N -1.199 107.612 108.800 0.018 0.000 3.166 27 G HA2 0.779 4.739 3.960 -0.001 0.000 0.267 27 G HA3 0.779 4.739 3.960 -0.001 0.000 0.267 27 G C -0.724 174.186 174.900 0.017 0.000 1.256 27 G CA 0.745 45.853 45.100 0.015 0.000 0.859 27 G HN 1.428 nan 8.290 nan 0.000 0.590 28 S N -1.420 114.301 115.700 0.034 0.000 2.548 28 S HA 0.417 4.887 4.470 -0.001 0.000 0.276 28 S C 1.082 175.755 174.600 0.122 0.000 1.129 28 S CA -0.727 57.495 58.200 0.037 0.000 0.931 28 S CB 1.404 64.621 63.200 0.028 0.000 1.068 28 S HN 0.448 nan 8.310 nan 0.000 0.480 29 I N 2.272 122.846 120.570 0.006 0.000 2.264 29 I HA -0.085 4.084 4.170 -0.001 0.000 0.248 29 I C 1.283 177.546 176.117 0.244 0.000 1.111 29 I CA 0.674 61.981 61.300 0.012 0.000 1.382 29 I CB -0.376 37.428 38.000 -0.327 0.000 1.060 29 I HN 0.551 nan 8.210 nan 0.000 0.418 30 S N 0.727 116.443 115.700 0.027 0.000 2.642 30 S HA -0.074 4.395 4.470 -0.001 0.000 0.308 30 S C 1.047 175.390 174.600 -0.428 0.000 1.255 30 S CA 0.776 58.785 58.200 -0.319 0.000 1.057 30 S CB 0.352 63.409 63.200 -0.238 0.000 0.785 30 S HN 0.515 nan 8.310 nan 0.000 0.500 31 S N 1.028 115.935 115.700 -1.321 0.000 2.319 31 S HA -0.138 4.332 4.470 -0.001 0.000 0.253 31 S C 0.094 174.380 174.600 -0.524 0.000 1.235 31 S CA 0.895 58.566 58.200 -0.882 0.000 1.388 31 S CB -1.212 61.642 63.200 -0.576 0.000 1.723 31 S HN 0.874 nan 8.310 nan 0.000 0.611 32 H N -1.195 117.800 119.070 -0.126 0.000 2.737 32 H HA 0.581 5.137 4.556 -0.001 0.000 0.358 32 H C -0.649 174.554 175.328 -0.209 0.000 1.187 32 H CA -0.348 55.637 56.048 -0.105 0.000 1.221 32 H CB 0.797 30.401 29.762 -0.264 0.000 1.799 32 H HN 0.183 nan 8.280 nan 0.000 0.568 33 Y N -0.421 119.693 120.300 -0.310 0.000 2.419 33 Y HA 0.186 4.735 4.550 -0.001 0.000 0.328 33 Y C -0.582 174.785 175.900 -0.887 0.000 1.162 33 Y CA -0.345 57.566 58.100 -0.315 0.000 1.174 33 Y CB 1.260 39.500 38.460 -0.367 0.000 1.228 33 Y HN 0.424 nan 8.280 nan 0.000 0.473 34 W N 0.613 121.890 121.300 -0.039 0.000 3.042 34 W HA 0.628 5.288 4.660 -0.000 0.000 0.337 34 W C -0.942 175.487 176.519 -0.150 0.000 1.086 34 W CA -0.515 56.565 57.345 -0.441 0.000 1.236 34 W CB 1.953 30.604 29.460 -1.348 0.000 1.381 34 W HN 0.239 nan 8.180 nan 0.000 0.472 35 S N 1.207 116.990 115.700 0.138 0.000 2.568 35 S HA 0.580 5.050 4.470 -0.001 0.000 0.302 35 S C -1.457 173.266 174.600 0.204 0.000 1.082 35 S CA -0.654 57.737 58.200 0.318 0.000 1.009 35 S CB 1.304 64.744 63.200 0.401 0.000 1.069 35 S HN 0.400 nan 8.310 nan 0.000 0.500 36 W N 1.613 123.097 121.300 0.307 0.000 2.606 36 W HA 0.718 5.378 4.660 0.000 0.000 0.332 36 W C -0.815 175.770 176.519 0.111 0.000 1.052 36 W CA -0.462 57.015 57.345 0.220 0.000 1.223 36 W CB 0.941 30.502 29.460 0.169 0.000 1.383 36 W HN 0.349 nan 8.180 nan 0.000 0.524 37 I N 3.033 123.882 120.570 0.465 0.000 2.686 37 I HA 0.485 4.655 4.170 -0.001 0.000 0.295 37 I C -0.391 175.932 176.117 0.344 0.000 1.114 37 I CA -1.122 60.397 61.300 0.364 0.000 1.038 37 I CB 2.078 40.313 38.000 0.392 0.000 1.238 37 I HN 0.404 nan 8.210 nan 0.000 0.420 38 R N 3.965 124.543 120.500 0.131 0.000 2.807 38 R HA 0.825 5.164 4.340 -0.001 0.000 0.276 38 R C -1.298 174.997 176.300 -0.008 0.000 0.979 38 R CA -0.924 55.079 56.100 -0.160 0.000 0.928 38 R CB 2.076 31.898 30.300 -0.796 0.000 1.191 38 R HN 0.629 nan 8.270 nan 0.000 0.471 39 Q N 1.964 121.745 119.800 -0.032 0.000 2.274 39 Q HA 0.319 4.658 4.340 -0.001 0.000 0.268 39 Q C -1.369 174.627 176.000 -0.006 0.000 1.015 39 Q CA -0.542 55.296 55.803 0.059 0.000 0.775 39 Q CB 2.425 31.289 28.738 0.209 0.000 1.256 39 Q HN 0.783 nan 8.270 nan 0.000 0.442 40 S N 4.502 120.203 115.700 0.002 0.000 2.592 40 S HA 0.353 4.822 4.470 -0.001 0.000 0.271 40 S C -2.425 172.196 174.600 0.035 0.000 1.326 40 S CA -0.847 57.360 58.200 0.011 0.000 1.024 40 S CB 0.623 63.835 63.200 0.020 0.000 0.921 40 S HN 0.569 nan 8.310 nan 0.000 0.527 41 P HA 0.091 nan 4.420 nan 0.000 0.260 41 P C 1.014 178.344 177.300 0.049 0.000 1.172 41 P CA 1.179 64.308 63.100 0.048 0.000 0.760 41 P CB -0.089 31.644 31.700 0.054 0.000 0.773 42 G N 2.143 110.973 108.800 0.050 0.000 2.353 42 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.258 42 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.258 42 G C 0.565 175.491 174.900 0.043 0.000 1.013 42 G CA 0.329 45.456 45.100 0.046 0.000 0.622 42 G HN 0.469 nan 8.290 nan 0.000 0.535 43 K N 1.043 121.471 120.400 0.046 0.000 2.440 43 K HA 0.602 4.921 4.320 -0.001 0.000 0.252 43 K C 1.215 177.846 176.600 0.051 0.000 1.044 43 K CA 0.212 56.526 56.287 0.045 0.000 0.962 43 K CB -0.299 32.227 32.500 0.043 0.000 1.269 43 K HN 0.411 nan 8.250 nan 0.000 0.505 44 G N -0.328 108.504 108.800 0.054 0.000 2.568 44 G HA2 0.511 4.471 3.960 -0.001 0.000 0.293 44 G HA3 0.511 4.471 3.960 -0.001 0.000 0.293 44 G C -0.588 174.364 174.900 0.086 0.000 1.347 44 G CA -0.787 44.351 45.100 0.062 0.000 1.039 44 G HN 0.278 nan 8.290 nan 0.000 0.523 45 L N 0.062 121.348 121.223 0.104 0.000 2.326 45 L HA 0.403 4.742 4.340 -0.001 0.000 0.278 45 L C 0.251 177.222 176.870 0.169 0.000 1.092 45 L CA -0.231 54.703 54.840 0.156 0.000 0.810 45 L CB 1.402 43.569 42.059 0.180 0.000 1.153 45 L HN 0.502 nan 8.230 nan 0.000 0.439 46 Q N 2.990 122.902 119.800 0.185 0.000 2.309 46 Q HA 0.169 4.508 4.340 -0.001 0.000 0.270 46 Q C -1.409 174.750 176.000 0.265 0.000 1.023 46 Q CA -0.791 55.130 55.803 0.196 0.000 0.758 46 Q CB 1.487 30.297 28.738 0.119 0.000 1.247 46 Q HN 0.583 nan 8.270 nan 0.000 0.455 47 W N 6.365 127.747 121.300 0.137 0.000 2.251 47 W HA 0.203 4.863 4.660 0.000 0.000 0.327 47 W C -0.415 176.205 176.519 0.169 0.000 1.361 47 W CA 0.148 57.588 57.345 0.159 0.000 1.234 47 W CB 0.496 30.041 29.460 0.141 0.000 1.212 47 W HN 0.797 nan 8.180 nan 0.000 0.557 48 I N 4.552 124.845 120.570 -0.462 0.000 2.810 48 I HA 0.365 4.535 4.170 -0.001 0.000 0.262 48 I C 1.417 177.000 176.117 -0.890 0.000 1.131 48 I CA 0.875 61.916 61.300 -0.433 0.000 1.453 48 I CB -0.392 37.540 38.000 -0.113 0.000 1.161 48 I HN 0.600 nan 8.210 nan 0.000 0.444 49 G N -0.354 107.595 108.800 -1.419 0.000 2.337 49 G HA2 0.280 4.239 3.960 -0.001 0.000 0.298 49 G HA3 0.280 4.239 3.960 -0.001 0.000 0.298 49 G C -1.909 172.933 174.900 -0.097 0.000 1.335 49 G CA -0.479 43.977 45.100 -1.073 0.000 0.875 49 G HN 0.151 nan 8.290 nan 0.000 0.579 50 Y N -1.558 118.932 120.300 0.317 0.000 2.677 50 Y HA 0.883 5.433 4.550 -0.001 0.000 0.334 50 Y C -0.976 175.150 175.900 0.376 0.000 1.154 50 Y CA -1.611 56.741 58.100 0.421 0.000 1.070 50 Y CB 2.027 40.792 38.460 0.508 0.000 1.294 50 Y HN 0.802 nan 8.280 nan 0.000 0.475 51 I N 1.787 122.788 120.570 0.719 0.000 2.619 51 I HA 0.358 4.527 4.170 -0.001 0.000 0.292 51 I C -1.726 174.721 176.117 0.551 0.000 1.100 51 I CA -1.065 60.560 61.300 0.541 0.000 1.043 51 I CB 1.769 39.995 38.000 0.376 0.000 1.239 51 I HN 0.799 nan 8.210 nan 0.000 0.420 52 Y N 6.946 127.388 120.300 0.237 0.000 2.304 52 Y HA 0.105 4.654 4.550 -0.001 0.000 0.327 52 Y C 0.728 176.626 175.900 -0.004 0.000 1.209 52 Y CA -0.589 57.436 58.100 -0.126 0.000 1.299 52 Y CB 0.746 39.053 38.460 -0.255 0.000 1.249 52 Y HN 0.613 nan 8.280 nan 0.000 0.519 53 Y N 1.766 121.749 120.300 -0.528 0.000 2.193 53 Y HA -0.223 4.326 4.550 -0.001 0.000 0.285 53 Y C 2.277 177.974 175.900 -0.339 0.000 1.166 53 Y CA 1.756 59.648 58.100 -0.346 0.000 1.181 53 Y CB -0.945 37.312 38.460 -0.338 0.000 0.976 53 Y HN 0.568 nan 8.280 nan 0.000 0.520 54 S N 0.224 115.009 115.700 -1.524 0.000 2.392 54 S HA -0.110 4.360 4.470 -0.001 0.000 0.232 54 S C 1.957 176.346 174.600 -0.352 0.000 1.041 54 S CA 2.580 60.209 58.200 -0.951 0.000 1.026 54 S CB -1.081 61.799 63.200 -0.533 0.000 0.845 54 S HN 1.251 nan 8.310 nan 0.000 0.465 55 G N -0.222 108.481 108.800 -0.163 0.000 2.480 55 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.193 55 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.193 55 G C 0.183 175.109 174.900 0.043 0.000 1.004 55 G CA 0.256 45.338 45.100 -0.031 0.000 0.696 55 G HN 1.486 nan 8.290 nan 0.000 0.478 56 S N 1.128 116.874 115.700 0.076 0.000 2.562 56 S HA 0.578 5.047 4.470 -0.001 0.000 0.281 56 S C 0.404 175.075 174.600 0.120 0.000 1.333 56 S CA 0.978 59.231 58.200 0.090 0.000 1.052 56 S CB 1.497 64.768 63.200 0.119 0.000 0.884 56 S HN 1.610 nan 8.310 nan 0.000 0.506 57 T N -0.799 113.739 114.554 -0.027 0.000 2.910 57 T HA 0.688 5.037 4.350 -0.001 0.000 0.287 57 T C -0.906 173.533 174.700 -0.436 0.000 1.050 57 T CA -0.981 61.007 62.100 -0.187 0.000 1.011 57 T CB 1.518 70.189 68.868 -0.328 0.000 1.195 57 T HN 0.702 nan 8.240 nan 0.000 0.540 58 N N -0.032 118.241 118.700 -0.711 0.000 2.616 58 N HA 0.290 5.030 4.740 -0.001 0.000 0.281 58 N C -2.083 173.192 175.510 -0.392 0.000 1.145 58 N CA -0.561 52.118 53.050 -0.619 0.000 0.919 58 N CB 0.799 38.876 38.487 -0.683 0.000 1.509 58 N HN 0.790 nan 8.380 nan 0.000 0.537 59 Y N 0.519 120.748 120.300 -0.117 0.000 2.453 59 Y HA 0.432 4.982 4.550 0.000 0.000 0.326 59 Y C 1.165 177.024 175.900 -0.069 0.000 1.186 59 Y CA -1.335 56.659 58.100 -0.177 0.000 1.200 59 Y CB 1.565 39.959 38.460 -0.109 0.000 1.247 59 Y HN 0.427 nan 8.280 nan 0.000 0.482 60 S N 3.605 119.300 115.700 -0.008 0.000 2.533 60 S HA 0.058 4.528 4.470 -0.001 0.000 0.282 60 S C -1.389 173.300 174.600 0.149 0.000 1.304 60 S CA -1.406 56.896 58.200 0.170 0.000 1.063 60 S CB 0.630 63.891 63.200 0.103 0.000 0.881 60 S HN 0.465 nan 8.310 nan 0.000 0.493 61 P HA -0.140 nan 4.420 nan 0.000 0.216 61 P C 1.337 178.689 177.300 0.087 0.000 1.153 61 P CA 1.551 64.723 63.100 0.120 0.000 0.858 61 P CB -0.395 31.372 31.700 0.112 0.000 0.789 62 S N -1.701 114.050 115.700 0.085 0.000 2.603 62 S HA 0.022 4.492 4.470 -0.001 0.000 0.229 62 S C 1.714 176.336 174.600 0.038 0.000 0.972 62 S CA 0.547 58.783 58.200 0.060 0.000 0.935 62 S CB -1.029 62.210 63.200 0.066 0.000 0.769 62 S HN 0.124 nan 8.310 nan 0.000 0.536 63 L N -0.739 120.501 121.223 0.028 0.000 2.948 63 L HA 0.376 4.715 4.340 -0.001 0.000 0.259 63 L C 2.103 178.951 176.870 -0.037 0.000 1.136 63 L CA -0.079 54.752 54.840 -0.016 0.000 0.959 63 L CB 0.029 42.059 42.059 -0.048 0.000 1.370 63 L HN 0.106 nan 8.230 nan 0.000 0.552 64 K N 0.966 121.380 120.400 0.022 0.000 2.071 64 K HA -0.308 4.012 4.320 -0.001 0.000 0.217 64 K C 2.164 178.776 176.600 0.019 0.000 1.054 64 K CA 2.422 58.753 56.287 0.072 0.000 0.937 64 K CB -0.130 32.447 32.500 0.128 0.000 0.719 64 K HN 0.404 nan 8.250 nan 0.000 0.454 65 S N -0.008 115.699 115.700 0.011 0.000 2.440 65 S HA -0.171 4.298 4.470 -0.001 0.000 0.238 65 S C 1.544 176.122 174.600 -0.036 0.000 1.010 65 S CA 1.302 59.502 58.200 0.000 0.000 0.972 65 S CB -0.263 62.939 63.200 0.004 0.000 0.774 65 S HN 0.393 nan 8.310 nan 0.000 0.501 66 R N 0.077 120.532 120.500 -0.076 0.000 2.476 66 R HA 0.382 4.722 4.340 -0.001 0.000 0.276 66 R C -0.705 175.489 176.300 -0.176 0.000 0.941 66 R CA -0.071 55.968 56.100 -0.101 0.000 1.088 66 R CB 0.789 31.042 30.300 -0.079 0.000 1.216 66 R HN 0.252 nan 8.270 nan 0.000 0.533 67 V N 1.009 120.751 119.914 -0.287 0.000 2.472 67 V HA 0.384 4.504 4.120 -0.001 0.000 0.290 67 V C 0.041 175.789 176.094 -0.577 0.000 1.037 67 V CA -0.404 61.599 62.300 -0.494 0.000 0.908 67 V CB 1.865 33.229 31.823 -0.765 0.000 0.985 67 V HN 0.014 nan 8.190 nan 0.000 0.454 68 T N 5.552 119.870 114.554 -0.394 0.000 2.937 68 T HA 0.601 4.950 4.350 -0.001 0.000 0.297 68 T C -0.574 174.092 174.700 -0.057 0.000 0.991 68 T CA -0.160 61.839 62.100 -0.167 0.000 0.990 68 T CB 0.940 69.774 68.868 -0.057 0.000 0.991 68 T HN 0.420 nan 8.240 nan 0.000 0.440 69 I N 3.684 124.370 120.570 0.193 0.000 2.382 69 I HA 0.407 4.577 4.170 -0.001 0.000 0.286 69 I C 0.585 176.884 176.117 0.304 0.000 1.002 69 I CA -0.615 60.872 61.300 0.311 0.000 1.135 69 I CB 1.505 39.821 38.000 0.527 0.000 1.288 69 I HN 0.634 nan 8.210 nan 0.000 0.448 70 S N 5.852 121.701 115.700 0.248 0.000 2.718 70 S HA 0.775 5.244 4.470 -0.001 0.000 0.300 70 S C -0.712 174.033 174.600 0.242 0.000 1.117 70 S CA -0.701 57.616 58.200 0.195 0.000 1.002 70 S CB 2.594 65.862 63.200 0.112 0.000 1.092 70 S HN 0.379 nan 8.310 nan 0.000 0.542 71 V N 0.519 120.531 119.914 0.163 0.000 2.789 71 V HA 0.770 4.889 4.120 -0.001 0.000 0.311 71 V C -1.683 174.454 176.094 0.071 0.000 1.073 71 V CA -0.530 61.855 62.300 0.141 0.000 0.921 71 V CB 2.106 33.988 31.823 0.099 0.000 1.009 71 V HN 1.120 nan 8.190 nan 0.000 0.426 72 E N 2.933 123.163 120.200 0.050 0.000 2.873 72 E HA 0.302 4.652 4.350 -0.001 0.000 0.232 72 E C 0.768 177.368 176.600 -0.001 0.000 1.123 72 E CA 0.277 56.689 56.400 0.020 0.000 0.809 72 E CB 0.944 30.654 29.700 0.017 0.000 1.366 72 E HN 0.855 nan 8.360 nan 0.000 0.400 73 T N -0.006 114.547 114.554 -0.000 0.000 2.803 73 T HA -0.179 4.171 4.350 -0.001 0.000 0.269 73 T C 1.870 176.566 174.700 -0.007 0.000 1.052 73 T CA 1.074 63.171 62.100 -0.006 0.000 1.136 73 T CB -0.207 68.683 68.868 0.037 0.000 0.864 73 T HN 0.304 nan 8.240 nan 0.000 0.467 74 A N 2.383 125.203 122.820 -0.001 0.000 1.917 74 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 74 A C 2.291 179.869 177.584 -0.010 0.000 1.182 74 A CA 1.808 53.843 52.037 -0.003 0.000 0.633 74 A CB -0.525 18.474 19.000 -0.001 0.000 0.819 74 A HN 0.620 nan 8.150 nan 0.000 0.448 75 K N -1.864 118.528 120.400 -0.014 0.000 2.358 75 K HA 0.105 4.424 4.320 -0.001 0.000 0.197 75 K C 0.070 176.651 176.600 -0.031 0.000 1.025 75 K CA 0.253 56.529 56.287 -0.019 0.000 1.104 75 K CB 0.302 32.793 32.500 -0.015 0.000 0.855 75 K HN 0.423 nan 8.250 nan 0.000 0.531 76 N N 2.520 121.194 118.700 -0.043 0.000 2.780 76 N HA -0.174 4.566 4.740 -0.001 0.000 0.247 76 N C -1.447 174.001 175.510 -0.103 0.000 1.076 76 N CA 0.921 53.922 53.050 -0.080 0.000 0.688 76 N CB -0.826 37.620 38.487 -0.068 0.000 0.957 76 N HN 0.545 nan 8.380 nan 0.000 0.551 77 Q N -0.739 119.018 119.800 -0.072 0.000 2.482 77 Q HA 0.633 4.973 4.340 -0.001 0.000 0.286 77 Q C -0.811 175.238 176.000 0.082 0.000 1.007 77 Q CA -1.098 54.687 55.803 -0.030 0.000 0.801 77 Q CB 1.430 30.151 28.738 -0.029 0.000 1.455 77 Q HN 0.200 nan 8.270 nan 0.000 0.398 78 F N -1.132 118.746 119.950 -0.120 0.000 2.640 78 F HA 0.916 5.444 4.527 0.000 0.000 0.324 78 F C -1.109 174.843 175.800 0.255 0.000 1.077 78 F CA -0.834 57.180 58.000 0.023 0.000 0.965 78 F CB 2.283 41.271 39.000 -0.021 0.000 1.351 78 F HN 0.580 nan 8.300 nan 0.000 0.487 79 S N 1.490 117.364 115.700 0.290 0.000 2.595 79 S HA 0.709 5.178 4.470 -0.001 0.000 0.281 79 S C -1.764 172.903 174.600 0.111 0.000 1.117 79 S CA -0.680 57.617 58.200 0.162 0.000 0.873 79 S CB 2.089 65.309 63.200 0.034 0.000 1.108 79 S HN 0.802 nan 8.310 nan 0.000 0.477 80 L N 1.762 122.746 121.223 -0.398 0.000 2.333 80 L HA 0.872 5.212 4.340 -0.001 0.000 0.269 80 L C -0.976 175.637 176.870 -0.427 0.000 1.010 80 L CA -0.335 54.114 54.840 -0.650 0.000 0.818 80 L CB 1.601 42.783 42.059 -1.462 0.000 1.306 80 L HN 0.644 nan 8.230 nan 0.000 0.430 81 K N 3.778 123.974 120.400 -0.340 0.000 2.501 81 K HA 0.858 5.178 4.320 -0.001 0.000 0.252 81 K C -1.707 174.735 176.600 -0.265 0.000 0.934 81 K CA -0.366 55.762 56.287 -0.266 0.000 0.797 81 K CB 1.264 33.661 32.500 -0.172 0.000 1.270 81 K HN 0.520 nan 8.250 nan 0.000 0.431 82 M N 2.135 121.713 119.600 -0.037 0.000 2.415 82 M HA 0.233 4.713 4.480 -0.001 0.000 0.292 82 M C -1.236 175.061 176.300 -0.004 0.000 1.107 82 M CA -0.559 54.726 55.300 -0.026 0.000 0.927 82 M CB 1.195 33.770 32.600 -0.043 0.000 1.808 82 M HN 0.838 nan 8.290 nan 0.000 0.509 83 T N -1.650 112.911 114.554 0.011 0.000 2.865 83 T HA 0.830 5.180 4.350 -0.001 0.000 0.294 83 T C 0.999 175.720 174.700 0.035 0.000 1.119 83 T CA -0.141 61.971 62.100 0.021 0.000 1.007 83 T CB 1.813 70.692 68.868 0.018 0.000 1.225 83 T HN 0.681 nan 8.240 nan 0.000 0.515 84 A N 0.697 123.541 122.820 0.040 0.000 1.958 84 A HA 0.066 4.385 4.320 -0.001 0.000 0.221 84 A C 2.473 180.089 177.584 0.054 0.000 1.178 84 A CA 2.329 54.398 52.037 0.053 0.000 0.642 84 A CB -1.562 17.468 19.000 0.051 0.000 0.816 84 A HN 1.456 nan 8.150 nan 0.000 0.453 85 A N -0.794 122.052 122.820 0.044 0.000 2.178 85 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 85 A C 1.349 178.964 177.584 0.052 0.000 1.157 85 A CA 1.566 53.629 52.037 0.043 0.000 0.689 85 A CB -0.323 18.698 19.000 0.035 0.000 0.787 85 A HN 0.484 nan 8.150 nan 0.000 0.465 86 D N -0.642 119.796 120.400 0.064 0.000 2.349 86 D HA 0.048 4.688 4.640 -0.001 0.000 0.214 86 D C -0.035 176.356 176.300 0.151 0.000 1.063 86 D CA 0.366 54.428 54.000 0.103 0.000 0.847 86 D CB -0.017 40.837 40.800 0.090 0.000 0.933 86 D HN 0.167 nan 8.370 nan 0.000 0.513 87 T N 1.584 116.202 114.554 0.106 0.000 2.817 87 T HA 0.447 4.797 4.350 -0.001 0.000 0.295 87 T C 0.185 174.943 174.700 0.096 0.000 0.958 87 T CA 0.073 62.241 62.100 0.113 0.000 1.157 87 T CB 0.740 69.659 68.868 0.085 0.000 0.898 87 T HN 0.133 nan 8.240 nan 0.000 0.536 88 A N 3.255 126.158 122.820 0.137 0.000 2.566 88 A HA 0.631 4.950 4.320 -0.001 0.000 0.290 88 A C -1.008 176.582 177.584 0.011 0.000 1.071 88 A CA -0.800 51.231 52.037 -0.011 0.000 0.658 88 A CB 0.870 19.723 19.000 -0.246 0.000 1.285 88 A HN 0.543 nan 8.150 nan 0.000 0.427 89 V N 1.114 120.967 119.914 -0.102 0.000 2.461 89 V HA 0.374 4.493 4.120 -0.001 0.000 0.275 89 V C -1.054 174.857 176.094 -0.306 0.000 1.047 89 V CA 0.156 62.363 62.300 -0.155 0.000 0.955 89 V CB 0.288 31.973 31.823 -0.230 0.000 0.988 89 V HN 0.627 nan 8.190 nan 0.000 0.471 90 Y N 4.441 124.613 120.300 -0.212 0.000 2.331 90 Y HA 0.585 5.135 4.550 -0.001 0.000 0.338 90 Y C -0.262 175.638 175.900 0.001 0.000 0.992 90 Y CA -0.654 57.427 58.100 -0.032 0.000 1.121 90 Y CB 1.188 39.633 38.460 -0.026 0.000 1.184 90 Y HN 0.532 nan 8.280 nan 0.000 0.469 91 Y N 1.805 122.391 120.300 0.476 0.000 2.409 91 Y HA 0.536 5.087 4.550 0.000 0.000 0.339 91 Y C 0.261 176.346 175.900 0.308 0.000 1.033 91 Y CA -1.288 57.064 58.100 0.420 0.000 1.094 91 Y CB 1.216 39.952 38.460 0.459 0.000 1.210 91 Y HN 0.682 nan 8.280 nan 0.000 0.456 92 c N 0.806 119.473 118.600 0.111 0.000 2.365 92 c HA 1.017 5.586 4.570 -0.001 0.000 0.349 92 c C -0.025 174.023 174.090 -0.070 0.000 1.191 92 c CA -0.732 55.383 56.329 -0.357 0.000 2.114 92 c CB 0.196 42.168 42.510 -0.896 0.000 2.367 92 c HN 1.033 nan 8.230 nan 0.000 0.530 93 A N 2.254 125.012 122.820 -0.103 0.000 2.604 93 A HA 0.767 5.086 4.320 -0.001 0.000 0.295 93 A C -0.770 176.696 177.584 -0.197 0.000 1.067 93 A CA -0.666 51.191 52.037 -0.300 0.000 0.683 93 A CB 1.013 19.384 19.000 -1.047 0.000 1.281 93 A HN 1.037 nan 8.150 nan 0.000 0.407 94 R N 0.418 120.738 120.500 -0.300 0.000 2.490 94 R HA 0.537 4.877 4.340 -0.001 0.000 0.278 94 R C 0.787 176.803 176.300 -0.474 0.000 1.069 94 R CA 1.547 57.256 56.100 -0.651 0.000 1.080 94 R CB 0.812 30.611 30.300 -0.834 0.000 1.030 94 R HN 2.341 nan 8.270 nan 0.000 0.491 95 G N 3.652 112.162 108.800 -0.482 0.000 2.500 95 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.209 95 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.209 95 G C -2.293 172.453 174.900 -0.257 0.000 1.283 95 G CA -0.310 44.596 45.100 -0.323 0.000 0.960 95 G HN 0.494 nan 8.290 nan 0.000 0.528 96 P HA 0.216 nan 4.420 nan 0.000 0.235 96 P C 0.850 177.913 177.300 -0.395 0.000 1.177 96 P CA 0.611 63.527 63.100 -0.307 0.000 0.785 96 P CB 0.198 31.715 31.700 -0.306 0.000 0.885 97 V N 4.032 123.564 119.914 -0.638 0.000 2.614 97 V HA 0.164 4.283 4.120 -0.001 0.000 0.291 97 V C -1.794 173.992 176.094 -0.514 0.000 1.049 97 V CA -1.594 60.250 62.300 -0.760 0.000 1.038 97 V CB 0.334 31.274 31.823 -1.472 0.000 0.980 97 V HN 0.088 nan 8.190 nan 0.000 0.481 98 P HA 0.146 nan 4.420 nan 0.000 0.274 98 P C 0.206 177.488 177.300 -0.031 0.000 1.237 98 P CA -0.393 62.625 63.100 -0.136 0.000 0.793 98 P CB 0.907 32.535 31.700 -0.120 0.000 0.977 99 A N 2.380 125.191 122.820 -0.015 0.000 2.265 99 A HA -0.026 4.294 4.320 -0.001 0.000 0.203 99 A C 0.853 178.447 177.584 0.018 0.000 1.285 99 A CA 0.582 52.600 52.037 -0.032 0.000 0.839 99 A CB -1.469 17.337 19.000 -0.323 0.000 0.758 99 A HN 0.450 nan 8.150 nan 0.000 0.502 100 L N 0.416 121.626 121.223 -0.021 0.000 2.264 100 L HA 0.478 4.818 4.340 -0.001 0.000 0.287 100 L C -0.302 176.593 176.870 0.042 0.000 1.039 100 L CA -0.472 54.307 54.840 -0.102 0.000 0.829 100 L CB 0.905 42.855 42.059 -0.181 0.000 1.211 100 L HN 0.182 nan 8.230 nan 0.000 0.427 101 D N 3.632 123.982 120.400 -0.083 0.000 2.752 101 D HA 0.451 5.090 4.640 -0.001 0.000 0.313 101 D C -2.761 173.517 176.300 -0.036 0.000 1.225 101 D CA -1.726 52.310 54.000 0.059 0.000 0.976 101 D CB 1.903 42.737 40.800 0.057 0.000 1.443 101 D HN -0.025 nan 8.370 nan 0.000 0.515 102 P HA -0.127 nan 4.420 nan 0.000 0.267 102 P C -0.643 176.778 177.300 0.202 0.000 1.145 102 P CA 0.783 63.985 63.100 0.169 0.000 0.753 102 P CB 0.198 31.970 31.700 0.119 0.000 0.748 103 W N 2.194 123.522 121.300 0.046 0.000 2.225 103 W HA 0.554 5.213 4.660 -0.001 0.000 0.377 103 W C 1.242 177.834 176.519 0.122 0.000 1.418 103 W CA 0.262 57.652 57.345 0.076 0.000 1.562 103 W CB 0.023 29.491 29.460 0.014 0.000 1.297 103 W HN 0.360 nan 8.180 nan 0.000 0.686 104 G N -0.325 108.733 108.800 0.429 0.000 2.543 104 G HA2 0.228 4.187 3.960 -0.001 0.000 0.267 104 G HA3 0.228 4.187 3.960 -0.001 0.000 0.267 104 G C 0.210 175.345 174.900 0.391 0.000 1.406 104 G CA -0.339 44.964 45.100 0.338 0.000 1.048 104 G HN 0.386 nan 8.290 nan 0.000 0.548 105 Q N -0.636 119.345 119.800 0.301 0.000 2.339 105 Q HA 0.253 4.593 4.340 -0.001 0.000 0.205 105 Q C 1.146 177.337 176.000 0.317 0.000 0.925 105 Q CA 0.769 56.737 55.803 0.275 0.000 0.898 105 Q CB 0.267 29.096 28.738 0.152 0.000 1.013 105 Q HN 1.329 nan 8.270 nan 0.000 0.504 106 G N 0.929 109.854 108.800 0.208 0.000 2.712 106 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 106 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 106 G C -0.811 174.040 174.900 -0.082 0.000 1.181 106 G CA -0.360 44.622 45.100 -0.197 0.000 0.762 106 G HN 0.058 nan 8.290 nan 0.000 0.641 107 T N 1.564 116.077 114.554 -0.069 0.000 2.841 107 T HA 0.553 4.902 4.350 -0.001 0.000 0.283 107 T C -0.037 174.651 174.700 -0.020 0.000 1.000 107 T CA -0.475 61.608 62.100 -0.028 0.000 0.977 107 T CB 1.718 70.581 68.868 -0.009 0.000 0.979 107 T HN 1.202 nan 8.240 nan 0.000 0.446 108 L N 5.152 126.355 121.223 -0.034 0.000 2.278 108 L HA 0.553 4.892 4.340 -0.001 0.000 0.287 108 L C -0.823 176.037 176.870 -0.016 0.000 1.072 108 L CA -0.063 54.769 54.840 -0.014 0.000 0.819 108 L CB 0.186 42.220 42.059 -0.042 0.000 1.176 108 L HN 0.413 nan 8.230 nan 0.000 0.435 109 V N 4.377 124.320 119.914 0.048 0.000 2.435 109 V HA 0.551 4.671 4.120 -0.001 0.000 0.290 109 V C 0.171 176.274 176.094 0.014 0.000 1.030 109 V CA -0.476 61.815 62.300 -0.016 0.000 0.881 109 V CB 1.651 33.411 31.823 -0.105 0.000 0.983 109 V HN 0.854 nan 8.190 nan 0.000 0.445 110 T N 3.856 118.391 114.554 -0.032 0.000 2.792 110 T HA 0.488 4.837 4.350 -0.001 0.000 0.280 110 T C -0.320 174.392 174.700 0.020 0.000 0.990 110 T CA -0.457 61.640 62.100 -0.004 0.000 0.960 110 T CB 1.638 70.466 68.868 -0.068 0.000 0.939 110 T HN 0.323 nan 8.240 nan 0.000 0.439 111 V N 3.379 123.326 119.914 0.055 0.000 2.368 111 V HA 0.674 4.794 4.120 -0.001 0.000 0.266 111 V C 0.267 176.423 176.094 0.103 0.000 1.045 111 V CA -0.168 62.166 62.300 0.057 0.000 0.899 111 V CB 0.639 32.489 31.823 0.045 0.000 1.006 111 V HN 0.980 nan 8.190 nan 0.000 0.470 112 S N 2.808 118.580 115.700 0.119 0.000 2.543 112 S HA 0.332 4.802 4.470 -0.001 0.000 0.274 112 S C 0.751 175.428 174.600 0.129 0.000 1.149 112 S CA 0.091 58.390 58.200 0.165 0.000 0.866 112 S CB 2.067 65.479 63.200 0.353 0.000 1.111 112 S HN 0.878 nan 8.310 nan 0.000 0.457 113 S N 2.524 118.273 115.700 0.082 0.000 2.501 113 S HA 0.388 4.858 4.470 -0.001 0.000 0.220 113 S C 1.053 175.684 174.600 0.051 0.000 0.997 113 S CA 0.376 58.607 58.200 0.051 0.000 0.919 113 S CB -0.449 62.763 63.200 0.020 0.000 0.778 113 S HN 1.273 nan 8.310 nan 0.000 0.523 114 A N 1.851 124.695 122.820 0.040 0.000 2.492 114 A HA 0.503 4.822 4.320 -0.001 0.000 0.236 114 A C 0.600 178.256 177.584 0.119 0.000 1.078 114 A CA -0.194 51.821 52.037 -0.036 0.000 0.773 114 A CB -0.049 18.725 19.000 -0.376 0.000 1.023 114 A HN 0.402 nan 8.150 nan 0.000 0.504 115 S N -0.221 115.529 115.700 0.083 0.000 2.617 115 S HA 0.413 4.883 4.470 -0.001 0.000 0.269 115 S C 0.518 175.296 174.600 0.297 0.000 1.292 115 S CA -0.391 57.900 58.200 0.151 0.000 1.010 115 S CB 0.827 64.078 63.200 0.085 0.000 0.944 115 S HN 0.778 nan 8.310 nan 0.000 0.536 116 T N 2.561 117.264 114.554 0.249 0.000 2.919 116 T HA 0.312 4.662 4.350 -0.001 0.000 0.302 116 T C 0.002 174.862 174.700 0.266 0.000 1.031 116 T CA -0.020 62.251 62.100 0.285 0.000 1.127 116 T CB 0.248 69.213 68.868 0.161 0.000 0.952 116 T HN 0.508 nan 8.240 nan 0.000 0.540 117 K N 1.345 121.950 120.400 0.340 0.000 2.535 117 K HA 0.563 4.883 4.320 -0.001 0.000 0.250 117 K C 0.040 176.785 176.600 0.242 0.000 0.948 117 K CA -0.700 55.734 56.287 0.245 0.000 0.796 117 K CB 1.353 33.973 32.500 0.199 0.000 1.216 117 K HN 0.708 nan 8.250 nan 0.000 0.432 118 G N 3.909 112.811 108.800 0.169 0.000 2.527 118 G HA2 0.310 4.270 3.960 -0.001 0.000 0.248 118 G HA3 0.310 4.270 3.960 -0.001 0.000 0.248 118 G C -2.333 172.577 174.900 0.017 0.000 1.231 118 G CA -1.060 44.102 45.100 0.103 0.000 0.838 118 G HN 0.505 nan 8.290 nan 0.000 0.570 119 P HA 0.254 nan 4.420 nan 0.000 0.276 119 P C -0.553 176.699 177.300 -0.080 0.000 1.244 119 P CA -0.400 62.670 63.100 -0.049 0.000 0.801 119 P CB 1.410 32.981 31.700 -0.216 0.000 1.006 120 S N 0.182 115.823 115.700 -0.098 0.000 2.454 120 S HA 0.424 4.894 4.470 -0.001 0.000 0.306 120 S C -0.200 174.047 174.600 -0.589 0.000 1.100 120 S CA -0.630 57.384 58.200 -0.310 0.000 1.087 120 S CB 0.985 64.059 63.200 -0.211 0.000 1.019 120 S HN 0.181 nan 8.310 nan 0.000 0.480 121 V N 4.213 123.709 119.914 -0.695 0.000 2.435 121 V HA 0.597 4.717 4.120 -0.001 0.000 0.290 121 V C -0.945 174.698 176.094 -0.752 0.000 1.030 121 V CA -0.506 61.457 62.300 -0.561 0.000 0.881 121 V CB 0.668 32.324 31.823 -0.278 0.000 0.983 121 V HN 0.806 nan 8.190 nan 0.000 0.445 122 F N 5.063 125.035 119.950 0.036 0.000 2.563 122 F HA 0.628 5.153 4.527 -0.003 0.000 0.316 122 F C -2.335 173.503 175.800 0.063 0.000 1.076 122 F CA -2.557 55.469 58.000 0.044 0.000 0.921 122 F CB 2.502 41.528 39.000 0.043 0.000 1.209 122 F HN 0.294 nan 8.300 nan 0.000 0.462 123 P HA 0.227 nan 4.420 nan 0.000 0.278 123 P C -0.908 176.501 177.300 0.182 0.000 1.238 123 P CA -0.247 62.972 63.100 0.199 0.000 0.794 123 P CB 1.485 33.285 31.700 0.166 0.000 0.955 124 L N 1.979 123.307 121.223 0.174 0.000 2.360 124 L HA 0.384 4.723 4.340 -0.001 0.000 0.265 124 L C 0.849 177.775 176.870 0.094 0.000 1.066 124 L CA -0.850 54.065 54.840 0.126 0.000 0.929 124 L CB 0.467 42.604 42.059 0.130 0.000 1.306 124 L HN 0.401 nan 8.230 nan 0.000 0.434 125 A N 4.580 127.448 122.820 0.080 0.000 2.511 125 A HA 0.419 4.738 4.320 -0.001 0.000 0.242 125 A C -2.179 175.426 177.584 0.035 0.000 1.069 125 A CA -0.741 51.333 52.037 0.063 0.000 0.763 125 A CB -0.416 18.619 19.000 0.059 0.000 1.001 125 A HN 0.360 nan 8.150 nan 0.000 0.498 126 P HA 0.225 nan 4.420 nan 0.000 0.275 126 P C -0.447 176.856 177.300 0.004 0.000 1.227 126 P CA -0.109 62.987 63.100 -0.006 0.000 0.781 126 P CB 0.804 32.488 31.700 -0.027 0.000 0.906 127 S N 0.889 116.588 115.700 -0.001 0.000 2.545 127 S HA 0.113 4.583 4.470 -0.001 0.000 0.275 127 S C 1.334 175.935 174.600 0.003 0.000 1.299 127 S CA -0.351 57.851 58.200 0.003 0.000 1.048 127 S CB 0.384 63.585 63.200 0.001 0.000 0.938 127 S HN 0.542 nan 8.310 nan 0.000 0.496 128 S N 2.463 118.167 115.700 0.007 0.000 2.522 128 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 128 S C 1.469 176.072 174.600 0.005 0.000 0.986 128 S CA 0.356 58.561 58.200 0.008 0.000 0.929 128 S CB -0.111 63.096 63.200 0.011 0.000 0.769 128 S HN 0.698 nan 8.310 nan 0.000 0.529 129 K N 1.975 122.377 120.400 0.003 0.000 2.044 129 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 129 K C 2.410 179.010 176.600 -0.000 0.000 1.045 129 K CA 1.176 57.464 56.287 0.002 0.000 0.951 129 K CB -0.413 32.088 32.500 0.001 0.000 0.738 129 K HN 0.465 nan 8.250 nan 0.000 0.443 130 S N 0.065 115.764 115.700 -0.002 0.000 2.414 130 S HA -0.182 4.288 4.470 -0.001 0.000 0.238 130 S C 0.939 175.536 174.600 -0.004 0.000 1.055 130 S CA 1.914 60.112 58.200 -0.004 0.000 1.174 130 S CB -0.760 62.436 63.200 -0.007 0.000 1.087 130 S HN 0.311 nan 8.310 nan 0.000 0.428 131 T N 1.096 115.646 114.554 -0.006 0.000 3.734 131 T HA 0.425 4.775 4.350 -0.001 0.000 0.238 131 T C 0.568 175.265 174.700 -0.005 0.000 1.205 131 T CA 0.079 62.176 62.100 -0.005 0.000 1.606 131 T CB 0.776 69.640 68.868 -0.006 0.000 0.832 131 T HN 0.581 nan 8.240 nan 0.000 0.655 132 S N 0.136 115.835 115.700 -0.002 0.000 2.660 132 S HA 0.159 4.628 4.470 -0.001 0.000 0.228 132 S C 1.220 175.821 174.600 0.001 0.000 0.966 132 S CA -0.174 58.027 58.200 0.000 0.000 0.940 132 S CB -0.001 63.201 63.200 0.003 0.000 0.773 132 S HN 0.639 nan 8.310 nan 0.000 0.535 133 G N -0.418 108.382 108.800 0.000 0.000 3.205 133 G HA2 0.610 4.570 3.960 -0.001 0.000 0.343 133 G HA3 0.610 4.570 3.960 -0.001 0.000 0.343 133 G C 0.375 175.275 174.900 -0.001 0.000 1.305 133 G CA -0.157 44.944 45.100 0.001 0.000 1.120 133 G HN 0.848 nan 8.290 nan 0.000 0.472 134 G N 1.042 109.841 108.800 -0.001 0.000 2.145 134 G HA2 0.311 4.271 3.960 -0.001 0.000 0.203 134 G HA3 0.311 4.271 3.960 -0.001 0.000 0.203 134 G C 0.137 175.033 174.900 -0.006 0.000 1.096 134 G CA 0.534 45.633 45.100 -0.003 0.000 1.282 134 G HN 1.615 nan 8.290 nan 0.000 0.474 135 T N -1.240 113.307 114.554 -0.012 0.000 2.893 135 T HA 0.960 5.310 4.350 -0.001 0.000 0.291 135 T C -0.103 174.579 174.700 -0.029 0.000 1.028 135 T CA 0.734 62.821 62.100 -0.022 0.000 0.995 135 T CB 1.915 70.767 68.868 -0.027 0.000 1.051 135 T HN 2.188 nan 8.240 nan 0.000 0.470 136 A N 1.255 124.047 122.820 -0.047 0.000 2.387 136 A HA 1.035 5.355 4.320 -0.001 0.000 0.298 136 A C -0.352 177.179 177.584 -0.089 0.000 1.165 136 A CA -0.866 51.139 52.037 -0.054 0.000 0.814 136 A CB 1.194 20.167 19.000 -0.045 0.000 1.357 136 A HN 1.662 nan 8.150 nan 0.000 0.443 137 A N -0.073 122.699 122.820 -0.081 0.000 2.386 137 A HA 0.794 5.114 4.320 -0.001 0.000 0.311 137 A C -0.598 176.924 177.584 -0.103 0.000 1.068 137 A CA -0.354 51.623 52.037 -0.101 0.000 0.743 137 A CB 0.739 19.712 19.000 -0.044 0.000 1.258 137 A HN 1.955 nan 8.150 nan 0.000 0.429 138 L N -0.645 120.483 121.223 -0.160 0.000 2.510 138 L HA 1.089 5.429 4.340 -0.001 0.000 0.252 138 L C -0.028 176.791 176.870 -0.085 0.000 1.091 138 L CA -0.541 54.234 54.840 -0.109 0.000 0.888 138 L CB 1.612 43.578 42.059 -0.155 0.000 1.507 138 L HN 1.365 nan 8.230 nan 0.000 0.407 139 G N -1.106 107.753 108.800 0.098 0.000 2.427 139 G HA2 0.483 4.443 3.960 -0.001 0.000 0.306 139 G HA3 0.483 4.443 3.960 -0.001 0.000 0.306 139 G C -2.136 173.048 174.900 0.473 0.000 1.280 139 G CA -0.397 44.911 45.100 0.347 0.000 0.837 139 G HN 0.769 nan 8.290 nan 0.000 0.482 140 c N -0.235 118.636 118.600 0.452 0.000 2.408 140 c HA 0.707 5.277 4.570 -0.001 0.000 0.321 140 c C -0.418 173.795 174.090 0.204 0.000 1.245 140 c CA -0.546 55.927 56.329 0.241 0.000 1.523 140 c CB 0.712 43.248 42.510 0.044 0.000 2.178 140 c HN 0.717 nan 8.230 nan 0.000 0.488 141 L N 5.280 126.620 121.223 0.194 0.000 2.255 141 L HA 0.570 4.909 4.340 -0.001 0.000 0.289 141 L C -0.429 176.538 176.870 0.162 0.000 1.046 141 L CA 0.210 55.175 54.840 0.209 0.000 0.816 141 L CB 0.845 43.066 42.059 0.270 0.000 1.197 141 L HN 0.510 nan 8.230 nan 0.000 0.427 142 V N 5.913 125.909 119.914 0.137 0.000 2.348 142 V HA 0.430 4.549 4.120 -0.001 0.000 0.270 142 V C 0.199 176.427 176.094 0.223 0.000 1.037 142 V CA -0.571 61.784 62.300 0.092 0.000 0.872 142 V CB 0.872 32.711 31.823 0.028 0.000 1.002 142 V HN 0.724 nan 8.190 nan 0.000 0.464 143 K N 2.955 123.475 120.400 0.201 0.000 2.316 143 K HA 0.432 4.752 4.320 -0.001 0.000 0.251 143 K C -0.751 175.982 176.600 0.221 0.000 0.934 143 K CA -0.620 55.816 56.287 0.247 0.000 0.802 143 K CB 1.197 33.887 32.500 0.317 0.000 1.171 143 K HN 0.697 nan 8.250 nan 0.000 0.426 144 D N 2.467 122.955 120.400 0.146 0.000 2.990 144 D HA -0.220 4.420 4.640 -0.001 0.000 0.245 144 D C -1.309 175.067 176.300 0.127 0.000 1.120 144 D CA 1.254 55.303 54.000 0.082 0.000 0.838 144 D CB -1.115 39.740 40.800 0.093 0.000 1.000 144 D HN 0.492 nan 8.370 nan 0.000 0.420 145 Y N -1.314 119.023 120.300 0.061 0.000 2.576 145 Y HA 0.806 5.355 4.550 -0.002 0.000 0.346 145 Y C -1.270 174.771 175.900 0.235 0.000 1.018 145 Y CA -1.648 56.450 58.100 -0.004 0.000 1.050 145 Y CB 1.742 40.012 38.460 -0.316 0.000 1.280 145 Y HN -0.030 nan 8.280 nan 0.000 0.474 146 F N 3.576 123.666 119.950 0.233 0.000 2.672 146 F HA 0.669 5.197 4.527 0.002 0.000 0.311 146 F C -3.010 173.032 175.800 0.403 0.000 1.113 146 F CA -1.969 56.211 58.000 0.301 0.000 0.996 146 F CB 2.374 41.470 39.000 0.160 0.000 1.286 146 F HN 0.453 nan 8.300 nan 0.000 0.441 147 P HA 0.263 nan 4.420 nan 0.000 0.332 147 P C -1.002 176.262 177.300 -0.062 0.000 1.298 147 P CA -0.170 62.386 63.100 -0.907 0.000 0.755 147 P CB 1.149 32.217 31.700 -1.053 0.000 1.465 148 E N -0.107 119.941 120.200 -0.253 0.000 2.345 148 E HA 0.297 4.646 4.350 -0.001 0.000 0.259 148 E C -1.861 174.695 176.600 -0.072 0.000 1.117 148 E CA -1.236 55.098 56.400 -0.110 0.000 0.913 148 E CB 0.023 29.503 29.700 -0.367 0.000 1.057 148 E HN 0.428 nan 8.360 nan 0.000 0.432 149 P HA 0.266 nan 4.420 nan 0.000 0.293 149 P C -0.898 176.419 177.300 0.028 0.000 1.305 149 P CA -0.560 62.546 63.100 0.011 0.000 0.874 149 P CB 1.194 32.877 31.700 -0.028 0.000 1.288 150 V N -3.725 116.144 119.914 -0.074 0.000 3.103 150 V HA 0.963 5.082 4.120 -0.001 0.000 0.318 150 V C -0.677 175.359 176.094 -0.096 0.000 1.114 150 V CA -0.761 61.440 62.300 -0.164 0.000 1.020 150 V CB 1.312 32.864 31.823 -0.452 0.000 1.085 150 V HN 0.794 nan 8.190 nan 0.000 0.446 151 T N -0.420 114.075 114.554 -0.099 0.000 3.011 151 T HA 0.727 5.077 4.350 -0.001 0.000 0.303 151 T C -0.756 173.886 174.700 -0.098 0.000 0.997 151 T CA -0.557 61.501 62.100 -0.070 0.000 1.007 151 T CB 0.884 69.721 68.868 -0.051 0.000 1.017 151 T HN 0.918 nan 8.240 nan 0.000 0.443 152 V N 2.840 122.698 119.914 -0.093 0.000 2.713 152 V HA 0.917 5.037 4.120 -0.001 0.000 0.307 152 V C 0.453 176.456 176.094 -0.153 0.000 1.052 152 V CA -0.635 61.563 62.300 -0.170 0.000 0.967 152 V CB 1.546 33.261 31.823 -0.179 0.000 1.019 152 V HN 1.269 nan 8.190 nan 0.000 0.459 153 S N 1.391 116.934 115.700 -0.262 0.000 2.638 153 S HA 0.771 5.241 4.470 -0.001 0.000 0.274 153 S C -1.963 172.448 174.600 -0.315 0.000 1.157 153 S CA -0.869 57.246 58.200 -0.143 0.000 0.826 153 S CB 1.645 64.817 63.200 -0.047 0.000 1.139 153 S HN 0.539 nan 8.310 nan 0.000 0.474 154 W N 0.881 122.197 121.300 0.026 0.000 2.656 154 W HA 0.559 5.219 4.660 0.000 0.000 0.327 154 W C -0.223 176.329 176.519 0.055 0.000 1.041 154 W CA -0.236 57.142 57.345 0.055 0.000 1.229 154 W CB 1.011 30.517 29.460 0.076 0.000 1.397 154 W HN 0.846 nan 8.180 nan 0.000 0.479 155 N N 1.850 120.715 118.700 0.275 0.000 2.714 155 N HA -0.244 4.496 4.740 -0.001 0.000 0.252 155 N C 0.152 175.714 175.510 0.086 0.000 1.014 155 N CA 1.675 54.818 53.050 0.154 0.000 0.735 155 N CB -1.689 36.888 38.487 0.150 0.000 0.924 155 N HN 0.531 nan 8.380 nan 0.000 0.540 156 S N -2.681 113.048 115.700 0.049 0.000 3.635 156 S HA -0.139 4.330 4.470 -0.001 0.000 0.328 156 S C 1.287 175.910 174.600 0.038 0.000 1.135 156 S CA 1.739 59.952 58.200 0.021 0.000 0.942 156 S CB -1.581 61.626 63.200 0.011 0.000 0.930 156 S HN 1.687 nan 8.310 nan 0.000 0.512 157 G N -0.550 108.293 108.800 0.072 0.000 2.162 157 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.260 157 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.260 157 G C 0.941 175.885 174.900 0.074 0.000 0.976 157 G CA 1.041 46.188 45.100 0.077 0.000 0.655 157 G HN 1.631 nan 8.290 nan 0.000 0.533 158 A N -0.612 122.255 122.820 0.077 0.000 1.855 158 A HA 0.409 4.728 4.320 -0.001 0.000 0.215 158 A C 1.472 179.102 177.584 0.077 0.000 1.191 158 A CA 1.713 53.788 52.037 0.063 0.000 0.613 158 A CB -0.133 18.897 19.000 0.051 0.000 0.829 158 A HN 1.533 nan 8.150 nan 0.000 0.442 159 L N 1.125 122.422 121.223 0.123 0.000 2.315 159 L HA 0.409 4.749 4.340 -0.001 0.000 0.283 159 L C 0.955 177.897 176.870 0.120 0.000 1.089 159 L CA 1.303 56.217 54.840 0.123 0.000 0.833 159 L CB 0.892 43.060 42.059 0.182 0.000 1.170 159 L HN 0.415 nan 8.230 nan 0.000 0.442 160 T N -0.711 113.876 114.554 0.056 0.000 3.115 160 T HA 0.192 4.542 4.350 -0.001 0.000 0.256 160 T C 0.678 175.364 174.700 -0.024 0.000 0.970 160 T CA 0.440 62.563 62.100 0.039 0.000 1.010 160 T CB -0.370 68.515 68.868 0.030 0.000 1.151 160 T HN 0.656 nan 8.240 nan 0.000 0.479 161 S N 0.506 116.182 115.700 -0.041 0.000 2.565 161 S HA 0.549 5.019 4.470 -0.001 0.000 0.274 161 S C 1.446 175.972 174.600 -0.122 0.000 1.309 161 S CA 0.279 58.432 58.200 -0.079 0.000 1.043 161 S CB 0.507 63.675 63.200 -0.053 0.000 0.939 161 S HN 1.687 nan 8.310 nan 0.000 0.504 162 G N 0.919 109.612 108.800 -0.178 0.000 2.176 162 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.253 162 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.253 162 G C -0.019 174.702 174.900 -0.300 0.000 0.979 162 G CA -0.024 44.952 45.100 -0.206 0.000 0.641 162 G HN 1.199 nan 8.290 nan 0.000 0.530 163 V N 0.978 120.700 119.914 -0.320 0.000 2.498 163 V HA 0.601 4.721 4.120 -0.001 0.000 0.279 163 V C 0.211 176.059 176.094 -0.410 0.000 1.048 163 V CA -0.358 61.778 62.300 -0.273 0.000 0.967 163 V CB 1.287 33.059 31.823 -0.085 0.000 0.988 163 V HN 0.401 nan 8.190 nan 0.000 0.473 164 H N 1.328 120.347 119.070 -0.085 0.000 2.609 164 H HA 0.534 5.089 4.556 -0.001 0.000 0.344 164 H C -0.359 174.856 175.328 -0.190 0.000 1.040 164 H CA -0.403 55.519 56.048 -0.210 0.000 1.216 164 H CB 1.666 31.203 29.762 -0.375 0.000 1.529 164 H HN 0.641 nan 8.280 nan 0.000 0.519 165 T N 4.199 118.717 114.554 -0.061 0.000 2.770 165 T HA 0.294 4.643 4.350 -0.001 0.000 0.283 165 T C -0.323 174.325 174.700 -0.086 0.000 0.988 165 T CA -0.646 61.465 62.100 0.017 0.000 0.957 165 T CB 0.293 69.211 68.868 0.084 0.000 0.930 165 T HN 0.216 nan 8.240 nan 0.000 0.443 166 F N 3.277 123.306 119.950 0.133 0.000 2.375 166 F HA 0.396 4.923 4.527 -0.001 0.000 0.333 166 F C -1.666 174.195 175.800 0.102 0.000 1.104 166 F CA -2.354 55.710 58.000 0.106 0.000 1.149 166 F CB 0.117 39.173 39.000 0.095 0.000 1.190 166 F HN 0.334 nan 8.300 nan 0.000 0.533 167 P HA 0.045 nan 4.420 nan 0.000 0.264 167 P C -0.792 176.640 177.300 0.220 0.000 1.179 167 P CA -0.087 63.131 63.100 0.196 0.000 0.763 167 P CB 0.330 32.130 31.700 0.168 0.000 0.806 168 A N 2.760 125.698 122.820 0.197 0.000 2.406 168 A HA 0.456 4.775 4.320 -0.001 0.000 0.243 168 A C 0.147 177.880 177.584 0.249 0.000 1.082 168 A CA -0.176 52.007 52.037 0.243 0.000 0.786 168 A CB -0.011 19.128 19.000 0.233 0.000 1.029 168 A HN 0.472 nan 8.150 nan 0.000 0.495 169 V N 0.040 120.093 119.914 0.232 0.000 2.769 169 V HA 0.707 4.827 4.120 -0.001 0.000 0.312 169 V C -0.486 175.657 176.094 0.083 0.000 1.061 169 V CA -1.058 61.336 62.300 0.158 0.000 0.931 169 V CB 1.430 33.299 31.823 0.077 0.000 1.010 169 V HN 0.868 nan 8.190 nan 0.000 0.433 170 L N 3.931 125.130 121.223 -0.040 0.000 2.283 170 L HA 0.483 4.823 4.340 -0.001 0.000 0.287 170 L C 0.348 177.100 176.870 -0.197 0.000 1.073 170 L CA 0.422 55.069 54.840 -0.321 0.000 0.822 170 L CB 0.642 42.493 42.059 -0.346 0.000 1.186 170 L HN 0.893 nan 8.230 nan 0.000 0.436 171 Q N 2.033 121.709 119.800 -0.207 0.000 2.340 171 Q HA 0.157 4.497 4.340 -0.001 0.000 0.249 171 Q C 1.347 177.264 176.000 -0.138 0.000 0.957 171 Q CA 0.428 56.153 55.803 -0.130 0.000 0.882 171 Q CB 1.040 29.717 28.738 -0.102 0.000 1.235 171 Q HN 0.841 nan 8.270 nan 0.000 0.439 172 S N 0.062 115.705 115.700 -0.096 0.000 2.462 172 S HA -0.216 4.254 4.470 -0.001 0.000 0.243 172 S C 1.647 176.187 174.600 -0.101 0.000 1.003 172 S CA 1.453 59.599 58.200 -0.089 0.000 0.970 172 S CB -0.366 62.796 63.200 -0.063 0.000 0.762 172 S HN 0.692 nan 8.310 nan 0.000 0.510 173 S N 0.450 116.086 115.700 -0.107 0.000 2.555 173 S HA 0.362 4.831 4.470 -0.001 0.000 0.230 173 S C 1.678 176.184 174.600 -0.157 0.000 0.978 173 S CA 0.560 58.695 58.200 -0.108 0.000 0.934 173 S CB -0.851 62.298 63.200 -0.085 0.000 0.766 173 S HN 1.595 nan 8.310 nan 0.000 0.533 174 G N 0.457 109.137 108.800 -0.201 0.000 2.157 174 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.248 174 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.248 174 G C -0.158 174.536 174.900 -0.343 0.000 0.979 174 G CA 0.272 45.202 45.100 -0.283 0.000 0.650 174 G HN 0.543 nan 8.290 nan 0.000 0.529 175 L N -0.437 120.624 121.223 -0.270 0.000 2.334 175 L HA 0.683 5.023 4.340 -0.001 0.000 0.273 175 L C 0.502 177.168 176.870 -0.339 0.000 1.013 175 L CA -1.537 53.179 54.840 -0.207 0.000 0.816 175 L CB 1.148 43.147 42.059 -0.101 0.000 1.278 175 L HN 0.065 nan 8.230 nan 0.000 0.431 176 Y N 0.421 120.523 120.300 -0.331 0.000 2.298 176 Y HA 0.423 4.973 4.550 -0.001 0.000 0.329 176 Y C 0.646 176.248 175.900 -0.496 0.000 1.293 176 Y CA 0.194 57.995 58.100 -0.500 0.000 1.388 176 Y CB 1.637 39.615 38.460 -0.803 0.000 1.309 176 Y HN 0.508 nan 8.280 nan 0.000 0.544 177 S N 2.033 117.728 115.700 -0.009 0.000 2.563 177 S HA 0.654 5.124 4.470 -0.001 0.000 0.279 177 S C -1.969 172.769 174.600 0.231 0.000 1.155 177 S CA -0.746 57.544 58.200 0.151 0.000 0.928 177 S CB 0.233 63.492 63.200 0.099 0.000 1.107 177 S HN 0.611 nan 8.310 nan 0.000 0.462 178 L N 1.726 123.132 121.223 0.305 0.000 2.403 178 L HA 1.045 5.384 4.340 -0.001 0.000 0.253 178 L C -0.560 176.450 176.870 0.234 0.000 1.045 178 L CA -0.663 54.333 54.840 0.260 0.000 0.845 178 L CB 1.364 43.599 42.059 0.292 0.000 1.447 178 L HN 0.647 nan 8.230 nan 0.000 0.411 179 S N -0.643 115.212 115.700 0.258 0.000 2.542 179 S HA 0.862 5.331 4.470 -0.001 0.000 0.293 179 S C -0.616 174.228 174.600 0.407 0.000 1.089 179 S CA -0.433 57.932 58.200 0.276 0.000 0.961 179 S CB 1.485 64.806 63.200 0.202 0.000 1.062 179 S HN 1.065 nan 8.310 nan 0.000 0.483 180 S N 1.030 116.951 115.700 0.368 0.000 2.500 180 S HA 0.797 5.266 4.470 -0.001 0.000 0.301 180 S C -0.549 174.353 174.600 0.505 0.000 1.092 180 S CA -0.494 57.961 58.200 0.424 0.000 1.030 180 S CB 0.646 64.068 63.200 0.370 0.000 1.031 180 S HN 1.558 nan 8.310 nan 0.000 0.483 181 V N 2.004 122.148 119.914 0.382 0.000 3.102 181 V HA 1.007 5.126 4.120 -0.001 0.000 0.312 181 V C -0.641 175.408 176.094 -0.074 0.000 1.135 181 V CA -0.753 61.658 62.300 0.184 0.000 1.022 181 V CB 1.360 33.322 31.823 0.230 0.000 1.056 181 V HN 0.777 nan 8.190 nan 0.000 0.436 182 V N 1.375 121.092 119.914 -0.328 0.000 3.087 182 V HA 0.864 4.984 4.120 -0.001 0.000 0.306 182 V C -0.298 175.596 176.094 -0.334 0.000 1.187 182 V CA 0.488 62.527 62.300 -0.435 0.000 0.999 182 V CB 2.801 34.117 31.823 -0.846 0.000 1.049 182 V HN 1.513 nan 8.190 nan 0.000 0.431 183 T N 2.335 116.744 114.554 -0.242 0.000 2.855 183 T HA 0.863 5.212 4.350 -0.001 0.000 0.281 183 T C -0.675 173.911 174.700 -0.190 0.000 1.007 183 T CA -0.363 61.630 62.100 -0.179 0.000 1.009 183 T CB 1.409 70.227 68.868 -0.083 0.000 0.983 183 T HN 1.659 nan 8.240 nan 0.000 0.455 184 V N -1.128 118.681 119.914 -0.175 0.000 3.012 184 V HA 0.746 4.865 4.120 -0.001 0.000 0.307 184 V C -3.081 172.976 176.094 -0.061 0.000 1.166 184 V CA -2.969 59.258 62.300 -0.122 0.000 0.974 184 V CB 1.853 33.566 31.823 -0.183 0.000 1.040 184 V HN 0.775 nan 8.190 nan 0.000 0.428 185 P HA 0.127 nan 4.420 nan 0.000 0.262 185 P C 0.867 178.172 177.300 0.009 0.000 1.182 185 P CA 0.434 63.533 63.100 -0.002 0.000 0.761 185 P CB 1.068 32.774 31.700 0.011 0.000 0.795 186 S N 2.621 118.323 115.700 0.003 0.000 2.370 186 S HA -0.180 4.289 4.470 -0.001 0.000 0.226 186 S C 2.055 176.670 174.600 0.025 0.000 1.033 186 S CA 1.976 60.181 58.200 0.009 0.000 1.011 186 S CB -0.930 62.272 63.200 0.004 0.000 0.852 186 S HN 0.718 nan 8.310 nan 0.000 0.457 187 S N 2.636 118.350 115.700 0.022 0.000 2.392 187 S HA -0.220 4.250 4.470 -0.001 0.000 0.232 187 S C 1.983 176.607 174.600 0.039 0.000 1.041 187 S CA 1.630 59.845 58.200 0.026 0.000 1.026 187 S CB -1.012 62.200 63.200 0.019 0.000 0.845 187 S HN 0.704 nan 8.310 nan 0.000 0.465 188 S N 2.294 118.028 115.700 0.056 0.000 2.453 188 S HA 0.141 4.611 4.470 -0.001 0.000 0.231 188 S C 1.781 176.451 174.600 0.118 0.000 1.005 188 S CA 0.681 58.930 58.200 0.082 0.000 0.949 188 S CB -0.899 62.371 63.200 0.116 0.000 0.774 188 S HN 0.500 nan 8.310 nan 0.000 0.510 189 L N 1.447 122.742 121.223 0.121 0.000 2.089 189 L HA -0.118 4.221 4.340 -0.001 0.000 0.213 189 L C 2.885 179.817 176.870 0.104 0.000 1.079 189 L CA 1.469 56.393 54.840 0.141 0.000 0.758 189 L CB -1.116 40.992 42.059 0.081 0.000 0.891 189 L HN 0.559 nan 8.230 nan 0.000 0.433 190 G N -1.230 107.609 108.800 0.064 0.000 2.408 190 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.215 190 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.215 190 G C 1.631 176.548 174.900 0.028 0.000 1.156 190 G CA 1.114 46.239 45.100 0.042 0.000 0.793 190 G HN 0.466 nan 8.290 nan 0.000 0.535 191 T N -1.924 112.642 114.554 0.020 0.000 2.988 191 T HA 0.176 4.526 4.350 -0.001 0.000 0.240 191 T C 1.214 175.891 174.700 -0.039 0.000 1.014 191 T CA 0.262 62.359 62.100 -0.005 0.000 1.155 191 T CB -0.167 68.698 68.868 -0.006 0.000 0.872 191 T HN 0.180 nan 8.240 nan 0.000 0.440 192 Q N 2.399 122.163 119.800 -0.062 0.000 2.364 192 Q HA 0.391 4.731 4.340 -0.001 0.000 0.267 192 Q C -0.352 175.461 176.000 -0.312 0.000 0.999 192 Q CA 0.260 55.940 55.803 -0.206 0.000 0.886 192 Q CB 0.773 29.361 28.738 -0.249 0.000 1.243 192 Q HN 0.395 nan 8.270 nan 0.000 0.415 193 T N 3.819 118.142 114.554 -0.386 0.000 2.859 193 T HA 0.582 4.932 4.350 -0.001 0.000 0.281 193 T C -1.510 172.928 174.700 -0.437 0.000 1.005 193 T CA -0.332 61.604 62.100 -0.274 0.000 1.025 193 T CB 0.259 69.065 68.868 -0.103 0.000 0.977 193 T HN 0.501 nan 8.240 nan 0.000 0.458 194 Y N 4.054 124.418 120.300 0.106 0.000 2.331 194 Y HA 0.635 5.185 4.550 -0.001 0.000 0.334 194 Y C -0.331 175.716 175.900 0.245 0.000 0.960 194 Y CA -0.999 57.215 58.100 0.189 0.000 1.130 194 Y CB 1.327 39.890 38.460 0.173 0.000 1.164 194 Y HN 0.469 nan 8.280 nan 0.000 0.458 195 I N 3.632 124.437 120.570 0.392 0.000 2.466 195 I HA 0.382 4.552 4.170 -0.001 0.000 0.289 195 I C -0.389 175.764 176.117 0.059 0.000 1.026 195 I CA -0.777 60.643 61.300 0.199 0.000 1.078 195 I CB 1.298 39.344 38.000 0.077 0.000 1.249 195 I HN 0.660 nan 8.210 nan 0.000 0.429 196 c N 3.175 121.573 118.600 -0.337 0.000 2.405 196 c HA 0.690 5.260 4.570 -0.001 0.000 0.365 196 c C -0.130 173.669 174.090 -0.485 0.000 1.233 196 c CA -0.677 55.074 56.329 -0.964 0.000 2.230 196 c CB -0.130 41.376 42.510 -1.674 0.000 2.443 196 c HN 0.862 nan 8.230 nan 0.000 0.556 197 N N 1.944 120.378 118.700 -0.444 0.000 2.511 197 N HA 0.526 5.266 4.740 -0.001 0.000 0.249 197 N C -1.104 174.259 175.510 -0.245 0.000 0.971 197 N CA -0.451 52.447 53.050 -0.253 0.000 0.938 197 N CB 1.745 40.133 38.487 -0.165 0.000 1.131 197 N HN 0.630 nan 8.380 nan 0.000 0.505 198 V N 2.468 122.256 119.914 -0.210 0.000 2.394 198 V HA 0.321 4.440 4.120 -0.001 0.000 0.282 198 V C -0.187 175.825 176.094 -0.137 0.000 1.031 198 V CA -0.650 61.537 62.300 -0.188 0.000 0.881 198 V CB 0.984 32.689 31.823 -0.197 0.000 0.982 198 V HN 0.710 nan 8.190 nan 0.000 0.451 199 N N 2.861 121.489 118.700 -0.121 0.000 2.342 199 N HA 0.358 5.098 4.740 -0.001 0.000 0.293 199 N C -1.049 174.430 175.510 -0.052 0.000 1.026 199 N CA -0.457 52.544 53.050 -0.082 0.000 0.857 199 N CB 1.674 40.116 38.487 -0.075 0.000 1.256 199 N HN 0.779 nan 8.380 nan 0.000 0.484 200 H N 3.451 122.426 119.070 -0.158 0.000 2.541 200 H HA 0.150 4.705 4.556 -0.002 0.000 0.246 200 H C 0.464 175.731 175.328 -0.102 0.000 1.341 200 H CA -0.474 55.475 56.048 -0.165 0.000 1.469 200 H CB 0.530 30.176 29.762 -0.194 0.000 1.472 200 H HN 0.461 nan 8.280 nan 0.000 0.503 201 K N 2.120 122.365 120.400 -0.259 0.000 2.034 201 K HA -0.118 4.202 4.320 -0.001 0.000 0.214 201 K C -0.997 175.417 176.600 -0.310 0.000 1.051 201 K CA 1.170 57.319 56.287 -0.229 0.000 0.931 201 K CB -1.188 31.211 32.500 -0.168 0.000 0.715 201 K HN 0.495 nan 8.250 nan 0.000 0.446 202 P HA -0.144 nan 4.420 nan 0.000 0.217 202 P C 1.058 178.197 177.300 -0.268 0.000 1.148 202 P CA 1.754 64.615 63.100 -0.398 0.000 0.834 202 P CB -0.043 31.343 31.700 -0.523 0.000 0.783 203 S N -3.784 111.743 115.700 -0.288 0.000 2.578 203 S HA 0.164 4.634 4.470 -0.001 0.000 0.231 203 S C 0.494 175.087 174.600 -0.012 0.000 0.994 203 S CA -0.396 57.795 58.200 -0.014 0.000 0.956 203 S CB -0.762 62.578 63.200 0.235 0.000 0.870 203 S HN -0.016 nan 8.310 nan 0.000 0.494 204 N N 1.215 119.873 118.700 -0.070 0.000 2.747 204 N HA -0.115 4.624 4.740 -0.001 0.000 0.249 204 N C -1.002 174.495 175.510 -0.022 0.000 1.107 204 N CA 1.345 54.367 53.050 -0.047 0.000 0.707 204 N CB -2.055 36.413 38.487 -0.032 0.000 1.054 204 N HN 0.563 nan 8.380 nan 0.000 0.555 205 T N 0.820 115.372 114.554 -0.004 0.000 2.795 205 T HA 0.437 4.786 4.350 -0.001 0.000 0.282 205 T C 0.507 175.195 174.700 -0.021 0.000 0.980 205 T CA -0.464 61.640 62.100 0.006 0.000 1.012 205 T CB 2.575 71.472 68.868 0.048 0.000 0.936 205 T HN 0.145 nan 8.240 nan 0.000 0.457 206 K N 2.829 123.208 120.400 -0.036 0.000 2.545 206 K HA 0.625 4.945 4.320 -0.001 0.000 0.252 206 K C -1.727 174.836 176.600 -0.062 0.000 0.948 206 K CA -0.592 55.663 56.287 -0.053 0.000 0.827 206 K CB 1.292 33.763 32.500 -0.049 0.000 1.128 206 K HN 0.382 nan 8.250 nan 0.000 0.429 207 V N 3.374 123.237 119.914 -0.085 0.000 2.604 207 V HA 0.381 4.500 4.120 -0.001 0.000 0.305 207 V C -1.161 174.868 176.094 -0.108 0.000 1.043 207 V CA -0.811 61.433 62.300 -0.093 0.000 0.888 207 V CB 2.062 33.818 31.823 -0.113 0.000 0.995 207 V HN 0.797 nan 8.190 nan 0.000 0.429 208 D N 3.615 123.962 120.400 -0.088 0.000 2.462 208 D HA 0.354 4.994 4.640 -0.001 0.000 0.245 208 D C -0.489 175.770 176.300 -0.068 0.000 1.122 208 D CA -0.489 53.457 54.000 -0.089 0.000 0.864 208 D CB 2.158 42.921 40.800 -0.061 0.000 1.098 208 D HN 0.371 nan 8.370 nan 0.000 0.541 209 K N 1.517 121.868 120.400 -0.083 0.000 2.213 209 K HA 0.235 4.555 4.320 -0.001 0.000 0.270 209 K C -0.289 176.321 176.600 0.016 0.000 1.002 209 K CA -0.721 55.543 56.287 -0.038 0.000 0.868 209 K CB 1.343 33.810 32.500 -0.055 0.000 1.093 209 K HN 0.031 nan 8.250 nan 0.000 0.454 210 K N 3.785 124.216 120.400 0.051 0.000 2.312 210 K HA 0.211 4.531 4.320 -0.001 0.000 0.287 210 K C -1.091 175.594 176.600 0.141 0.000 1.062 210 K CA -0.577 55.771 56.287 0.101 0.000 0.934 210 K CB 0.691 33.237 32.500 0.077 0.000 1.027 210 K HN 0.371 nan 8.250 nan 0.000 0.478 211 V N 5.428 125.473 119.914 0.219 0.000 2.427 211 V HA 0.335 4.454 4.120 -0.001 0.000 0.286 211 V C -0.282 175.935 176.094 0.205 0.000 1.034 211 V CA -0.410 62.024 62.300 0.224 0.000 0.893 211 V CB 1.113 33.122 31.823 0.309 0.000 0.982 211 V HN 0.980 nan 8.190 nan 0.000 0.452 212 E N 4.735 125.023 120.200 0.147 0.000 2.423 212 E HA 0.566 4.915 4.350 -0.001 0.000 0.280 212 E C -3.215 173.439 176.600 0.090 0.000 1.030 212 E CA -2.312 54.164 56.400 0.126 0.000 0.812 212 E CB 1.902 31.669 29.700 0.112 0.000 1.313 212 E HN 0.361 nan 8.360 nan 0.000 0.456 213 P HA 0.074 nan 4.420 nan 0.000 0.271 213 P C -1.093 176.236 177.300 0.048 0.000 1.220 213 P CA -0.195 62.938 63.100 0.054 0.000 0.768 213 P CB 0.332 32.060 31.700 0.048 0.000 0.848 214 K N 1.674 122.098 120.400 0.041 0.000 2.276 214 K HA 0.573 4.893 4.320 -0.001 0.000 0.285 214 K C -0.292 176.325 176.600 0.027 0.000 1.062 214 K CA -0.434 55.873 56.287 0.035 0.000 0.918 214 K CB 0.485 33.005 32.500 0.033 0.000 1.055 214 K HN 0.501 nan 8.250 nan 0.000 0.477 215 S N 0.000 115.715 115.700 0.026 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 215 S CA 0.000 58.212 58.200 0.021 0.000 1.107 215 S CB 0.000 63.213 63.200 0.022 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517