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 2cc0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AACNGYVGLT FDDGPSGSTQ SLLNALRQNG LRATMFNQGQ YAAQNPSLVR DATA SEQUENCE AQVDAGMWVA NHSYTHPHMT QLGQAQMDSE ISRTQQAIAG AGGGTPKLFR DATA SEQUENCE PPYGETNATL RSVEAKYGLT EVIWDVDSQD WNNASTDAIV QAVSRLGNGQ DATA SEQUENCE VILMHDWPAN TLAAIPRIAQ TLAGKGLCSG MISPQTGRAV AP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 A N -0.491 122.318 122.820 -0.018 0.000 1.908 2 A HA 0.124 4.437 4.320 -0.011 0.000 0.218 2 A C 1.014 178.561 177.584 -0.062 0.000 1.181 2 A CA 2.058 54.081 52.037 -0.024 0.000 0.627 2 A CB -0.852 18.146 19.000 -0.004 0.000 0.818 2 A HN 1.620 nan 8.150 nan 0.000 0.445 3 C N 0.282 119.529 119.300 -0.088 0.000 2.362 3 C HA 0.457 4.910 4.460 -0.011 0.000 0.309 3 C C 0.823 175.683 174.990 -0.217 0.000 1.110 3 C CA -1.072 57.807 59.018 -0.232 0.000 1.485 3 C CB -0.207 27.321 27.740 -0.353 0.000 1.949 3 C HN 0.468 nan 8.230 nan 0.000 0.419 4 N N 1.405 119.996 118.700 -0.181 0.000 2.463 4 N HA 0.179 4.912 4.740 -0.011 0.000 0.181 4 N C 0.787 176.216 175.510 -0.136 0.000 1.078 4 N CA 0.644 53.625 53.050 -0.115 0.000 0.902 4 N CB 0.626 39.070 38.487 -0.071 0.000 0.970 4 N HN 0.939 nan 8.380 nan 0.000 0.451 5 G N -0.976 107.655 108.800 -0.281 0.000 2.559 5 G HA2 0.527 4.481 3.960 -0.011 0.000 0.291 5 G HA3 0.527 4.481 3.960 -0.011 0.000 0.291 5 G C -2.193 172.418 174.900 -0.482 0.000 1.424 5 G CA -0.600 44.372 45.100 -0.213 0.000 0.786 5 G HN -0.008 nan 8.290 nan 0.000 0.485 6 Y N -0.855 119.453 120.300 0.012 0.000 2.477 6 Y HA 0.639 5.182 4.550 -0.012 0.000 0.347 6 Y C 0.452 176.361 175.900 0.015 0.000 0.981 6 Y CA -0.861 57.249 58.100 0.017 0.000 1.033 6 Y CB 2.587 41.053 38.460 0.011 0.000 1.245 6 Y HN 0.601 nan 8.280 nan 0.000 0.455 7 V N -0.800 119.213 119.914 0.165 0.000 3.019 7 V HA 0.990 5.104 4.120 -0.011 0.000 0.317 7 V C -0.020 176.141 176.094 0.113 0.000 1.094 7 V CA -1.005 61.358 62.300 0.105 0.000 1.000 7 V CB 1.794 33.654 31.823 0.061 0.000 1.060 7 V HN 0.939 nan 8.190 nan 0.000 0.443 8 G N 2.806 111.650 108.800 0.074 0.000 2.800 8 G HA2 0.558 4.512 3.960 -0.011 0.000 0.340 8 G HA3 0.558 4.512 3.960 -0.011 0.000 0.340 8 G C -0.466 174.460 174.900 0.044 0.000 1.089 8 G CA -0.615 44.527 45.100 0.070 0.000 1.144 8 G HN 0.765 nan 8.290 nan 0.000 0.461 9 L N 2.671 123.929 121.223 0.060 0.000 2.367 9 L HA 0.482 4.815 4.340 -0.011 0.000 0.275 9 L C 0.827 177.642 176.870 -0.092 0.000 1.129 9 L CA -0.239 54.568 54.840 -0.056 0.000 0.839 9 L CB 1.032 43.110 42.059 0.033 0.000 1.133 9 L HN 0.560 nan 8.230 nan 0.000 0.453 10 T N -0.469 113.874 114.554 -0.351 0.000 2.909 10 T HA 0.691 5.035 4.350 -0.011 0.000 0.299 10 T C -0.834 173.464 174.700 -0.670 0.000 1.073 10 T CA -0.643 61.324 62.100 -0.221 0.000 0.999 10 T CB 1.566 70.471 68.868 0.061 0.000 1.098 10 T HN 0.177 nan 8.240 nan 0.000 0.477 11 F N 1.082 121.049 119.950 0.029 0.000 2.539 11 F HA 0.456 4.978 4.527 -0.008 0.000 0.328 11 F C -0.301 175.454 175.800 -0.075 0.000 1.148 11 F CA -0.900 57.050 58.000 -0.082 0.000 0.940 11 F CB 1.713 40.687 39.000 -0.044 0.000 1.194 11 F HN 0.508 nan 8.300 nan 0.000 0.438 12 D N 2.429 122.731 120.400 -0.163 0.000 2.264 12 D HA 0.330 4.964 4.640 -0.011 0.000 0.249 12 D C 0.114 176.504 176.300 0.150 0.000 1.070 12 D CA 0.411 54.310 54.000 -0.169 0.000 0.912 12 D CB 0.853 41.328 40.800 -0.543 0.000 1.193 12 D HN 0.537 nan 8.370 nan 0.000 0.427 13 D N -0.361 120.217 120.400 0.298 0.000 3.026 13 D HA -0.077 4.557 4.640 -0.011 0.000 0.205 13 D C 0.614 177.144 176.300 0.383 0.000 1.028 13 D CA 1.010 55.277 54.000 0.446 0.000 0.991 13 D CB -1.179 39.925 40.800 0.507 0.000 1.067 13 D HN 0.494 nan 8.370 nan 0.000 0.439 14 G N 0.028 108.995 108.800 0.278 0.000 2.532 14 G HA2 0.660 4.613 3.960 -0.011 0.000 0.291 14 G HA3 0.660 4.613 3.960 -0.011 0.000 0.291 14 G C -2.595 172.438 174.900 0.222 0.000 1.349 14 G CA -0.736 44.471 45.100 0.177 0.000 1.038 14 G HN -0.002 nan 8.290 nan 0.000 0.518 15 P HA 0.429 nan 4.420 nan 0.000 0.284 15 P C -0.549 176.709 177.300 -0.070 0.000 1.292 15 P CA -0.397 62.723 63.100 0.033 0.000 0.800 15 P CB 1.776 33.490 31.700 0.023 0.000 1.188 16 S N -2.910 112.739 115.700 -0.086 0.000 2.615 16 S HA 0.462 4.926 4.470 -0.011 0.000 0.268 16 S C 0.994 175.549 174.600 -0.075 0.000 1.146 16 S CA -0.169 57.948 58.200 -0.137 0.000 0.818 16 S CB 0.349 63.473 63.200 -0.126 0.000 1.111 16 S HN 0.493 nan 8.310 nan 0.000 0.465 17 G N 0.759 109.515 108.800 -0.074 0.000 2.586 17 G HA2 -0.008 3.946 3.960 -0.011 0.000 0.215 17 G HA3 -0.008 3.946 3.960 -0.011 0.000 0.215 17 G C 1.138 176.022 174.900 -0.027 0.000 1.128 17 G CA 1.038 46.111 45.100 -0.045 0.000 0.774 17 G HN 1.424 nan 8.290 nan 0.000 0.543 18 S N -1.117 114.575 115.700 -0.014 0.000 2.535 18 S HA 0.056 4.519 4.470 -0.011 0.000 0.214 18 S C 1.978 176.555 174.600 -0.039 0.000 0.980 18 S CA 0.893 59.089 58.200 -0.007 0.000 0.907 18 S CB 0.105 63.330 63.200 0.042 0.000 0.790 18 S HN 0.133 nan 8.310 nan 0.000 0.510 19 T N 2.480 117.007 114.554 -0.045 0.000 2.708 19 T HA -0.127 4.217 4.350 -0.011 0.000 0.266 19 T C 1.851 176.499 174.700 -0.086 0.000 1.037 19 T CA 1.860 63.917 62.100 -0.071 0.000 1.146 19 T CB -0.444 68.393 68.868 -0.052 0.000 0.865 19 T HN 0.421 nan 8.240 nan 0.000 0.435 20 Q N 1.198 120.959 119.800 -0.064 0.000 2.096 20 Q HA -0.066 4.267 4.340 -0.011 0.000 0.204 20 Q C 2.447 178.404 176.000 -0.072 0.000 0.982 20 Q CA 1.737 57.502 55.803 -0.065 0.000 0.850 20 Q CB -0.610 28.099 28.738 -0.048 0.000 0.901 20 Q HN 0.407 nan 8.270 nan 0.000 0.422 21 S N -0.001 115.660 115.700 -0.066 0.000 2.370 21 S HA -0.144 4.319 4.470 -0.011 0.000 0.226 21 S C 1.632 176.176 174.600 -0.094 0.000 1.033 21 S CA 1.152 59.313 58.200 -0.065 0.000 1.011 21 S CB -0.464 62.707 63.200 -0.049 0.000 0.852 21 S HN 0.422 nan 8.310 nan 0.000 0.457 22 L N 1.898 123.043 121.223 -0.130 0.000 2.017 22 L HA 0.002 4.335 4.340 -0.011 0.000 0.208 22 L C 1.957 178.699 176.870 -0.215 0.000 1.073 22 L CA 1.606 56.320 54.840 -0.209 0.000 0.745 22 L CB -0.688 41.184 42.059 -0.312 0.000 0.894 22 L HN 0.284 nan 8.230 nan 0.000 0.432 23 L N -0.493 120.622 121.223 -0.180 0.000 2.046 23 L HA -0.222 4.111 4.340 -0.011 0.000 0.208 23 L C 2.337 179.139 176.870 -0.113 0.000 1.077 23 L CA 1.214 55.962 54.840 -0.153 0.000 0.747 23 L CB -0.867 41.118 42.059 -0.123 0.000 0.896 23 L HN 0.364 nan 8.230 nan 0.000 0.432 24 N N 0.410 119.055 118.700 -0.093 0.000 2.120 24 N HA -0.161 4.573 4.740 -0.011 0.000 0.188 24 N C 1.886 177.357 175.510 -0.064 0.000 1.024 24 N CA 1.609 54.617 53.050 -0.069 0.000 0.852 24 N CB -0.390 38.063 38.487 -0.057 0.000 1.003 24 N HN 0.321 nan 8.380 nan 0.000 0.424 25 A N 1.216 123.992 122.820 -0.073 0.000 1.877 25 A HA -0.074 4.239 4.320 -0.011 0.000 0.216 25 A C 2.405 179.957 177.584 -0.054 0.000 1.186 25 A CA 1.021 53.023 52.037 -0.060 0.000 0.620 25 A CB -0.846 18.115 19.000 -0.065 0.000 0.822 25 A HN 0.213 nan 8.150 nan 0.000 0.443 26 L N -1.201 119.975 121.223 -0.078 0.000 1.989 26 L HA -0.219 4.114 4.340 -0.011 0.000 0.211 26 L C 2.814 179.662 176.870 -0.037 0.000 1.071 26 L CA 2.068 56.878 54.840 -0.051 0.000 0.749 26 L CB -0.481 41.531 42.059 -0.078 0.000 0.890 26 L HN 0.443 nan 8.230 nan 0.000 0.431 27 R N -0.051 120.416 120.500 -0.055 0.000 2.081 27 R HA -0.198 4.135 4.340 -0.011 0.000 0.235 27 R C 2.321 178.602 176.300 -0.031 0.000 1.131 27 R CA 1.506 57.578 56.100 -0.047 0.000 0.960 27 R CB -0.107 30.157 30.300 -0.059 0.000 0.856 27 R HN 0.408 nan 8.270 nan 0.000 0.436 28 Q N -0.418 119.363 119.800 -0.031 0.000 2.226 28 Q HA -0.063 4.270 4.340 -0.011 0.000 0.204 28 Q C 0.870 176.862 176.000 -0.013 0.000 0.975 28 Q CA 1.070 56.859 55.803 -0.022 0.000 0.866 28 Q CB 0.141 28.865 28.738 -0.023 0.000 0.915 28 Q HN 0.399 nan 8.270 nan 0.000 0.440 29 N N -0.833 117.862 118.700 -0.009 0.000 2.230 29 N HA 0.075 4.809 4.740 -0.011 0.000 0.202 29 N C 0.242 175.758 175.510 0.011 0.000 1.119 29 N CA 0.724 53.775 53.050 0.002 0.000 0.851 29 N CB 1.402 39.893 38.487 0.006 0.000 0.990 29 N HN 0.303 nan 8.380 nan 0.000 0.497 30 G N 1.353 110.157 108.800 0.006 0.000 2.176 30 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.252 30 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.252 30 G C -0.193 174.726 174.900 0.032 0.000 1.024 30 G CA 0.096 45.205 45.100 0.014 0.000 0.755 30 G HN 0.242 nan 8.290 nan 0.000 0.507 31 L N -0.704 120.537 121.223 0.031 0.000 2.334 31 L HA 0.747 5.081 4.340 -0.011 0.000 0.276 31 L C 0.821 177.720 176.870 0.047 0.000 1.014 31 L CA -1.086 53.793 54.840 0.064 0.000 0.815 31 L CB 1.597 43.707 42.059 0.085 0.000 1.268 31 L HN 0.136 nan 8.230 nan 0.000 0.428 32 R N 1.526 122.080 120.500 0.090 0.000 2.832 32 R HA 0.927 5.261 4.340 -0.011 0.000 0.271 32 R C -1.030 175.395 176.300 0.209 0.000 0.996 32 R CA -0.745 55.370 56.100 0.026 0.000 0.977 32 R CB 2.252 32.500 30.300 -0.087 0.000 1.168 32 R HN 0.740 nan 8.270 nan 0.000 0.482 33 A N 0.429 123.363 122.820 0.191 0.000 2.599 33 A HA 0.572 4.885 4.320 -0.011 0.000 0.290 33 A C -1.241 176.589 177.584 0.410 0.000 1.101 33 A CA -0.711 51.550 52.037 0.373 0.000 0.674 33 A CB 2.008 21.296 19.000 0.479 0.000 1.277 33 A HN 0.512 nan 8.150 nan 0.000 0.419 34 T N 2.671 117.452 114.554 0.379 0.000 2.749 34 T HA 0.520 4.864 4.350 -0.011 0.000 0.287 34 T C -0.297 174.483 174.700 0.133 0.000 0.970 34 T CA -0.291 61.950 62.100 0.234 0.000 0.980 34 T CB 0.492 69.420 68.868 0.101 0.000 0.924 34 T HN 0.464 nan 8.240 nan 0.000 0.456 35 M N 3.915 123.534 119.600 0.032 0.000 2.063 35 M HA 0.380 4.854 4.480 -0.011 0.000 0.348 35 M C -0.837 175.411 176.300 -0.085 0.000 1.180 35 M CA -0.964 54.379 55.300 0.072 0.000 1.059 35 M CB -0.251 32.386 32.600 0.062 0.000 1.544 35 M HN 0.449 nan 8.290 nan 0.000 0.447 36 F N 3.424 123.376 119.950 0.003 0.000 2.451 36 F HA 0.263 4.782 4.527 -0.014 0.000 0.356 36 F C 0.604 176.429 175.800 0.041 0.000 1.178 36 F CA -0.354 57.617 58.000 -0.049 0.000 1.210 36 F CB -0.007 38.819 39.000 -0.291 0.000 1.504 36 F HN 0.469 nan 8.300 nan 0.000 0.598 37 N N 2.583 121.397 118.700 0.191 0.000 2.530 37 N HA 0.140 4.873 4.740 -0.011 0.000 0.277 37 N C -0.146 175.508 175.510 0.239 0.000 1.168 37 N CA -0.352 52.823 53.050 0.208 0.000 0.979 37 N CB 0.700 39.264 38.487 0.128 0.000 1.141 37 N HN 0.526 nan 8.380 nan 0.000 0.459 38 Q N -0.033 119.896 119.800 0.214 0.000 2.288 38 Q HA 0.238 4.572 4.340 -0.011 0.000 0.254 38 Q C 1.269 177.166 176.000 -0.173 0.000 0.932 38 Q CA -0.394 55.410 55.803 0.003 0.000 0.902 38 Q CB 0.882 29.505 28.738 -0.192 0.000 1.203 38 Q HN 0.799 nan 8.270 nan 0.000 0.415 39 G N 2.179 110.810 108.800 -0.282 0.000 2.440 39 G HA2 -0.344 3.609 3.960 -0.011 0.000 0.218 39 G HA3 -0.344 3.609 3.960 -0.011 0.000 0.218 39 G C 1.233 175.559 174.900 -0.958 0.000 1.154 39 G CA 1.139 45.970 45.100 -0.448 0.000 0.767 39 G HN 0.817 nan 8.290 nan 0.000 0.552 40 Q N -1.029 117.906 119.800 -1.441 0.000 2.124 40 Q HA -0.161 4.173 4.340 -0.011 0.000 0.202 40 Q C 2.175 177.939 176.000 -0.395 0.000 0.977 40 Q CA 1.484 56.676 55.803 -1.018 0.000 0.850 40 Q CB -0.528 27.735 28.738 -0.791 0.000 0.901 40 Q HN 0.494 nan 8.270 nan 0.000 0.429 41 Y N 0.881 121.055 120.300 -0.210 0.000 2.337 41 Y HA 0.182 4.725 4.550 -0.011 0.000 0.293 41 Y C 2.685 178.549 175.900 -0.060 0.000 1.123 41 Y CA 0.142 58.189 58.100 -0.088 0.000 1.201 41 Y CB -0.818 37.619 38.460 -0.039 0.000 1.011 41 Y HN 0.279 nan 8.280 nan 0.000 0.545 42 A N 0.359 123.214 122.820 0.058 0.000 1.902 42 A HA -0.107 4.206 4.320 -0.011 0.000 0.217 42 A C 2.510 180.118 177.584 0.041 0.000 1.181 42 A CA 1.932 53.996 52.037 0.046 0.000 0.623 42 A CB -1.144 17.874 19.000 0.031 0.000 0.818 42 A HN 0.363 nan 8.150 nan 0.000 0.443 43 A N -0.812 122.020 122.820 0.019 0.000 1.933 43 A HA -0.205 4.109 4.320 -0.011 0.000 0.218 43 A C 2.090 179.712 177.584 0.063 0.000 1.175 43 A CA 1.704 53.778 52.037 0.061 0.000 0.628 43 A CB -0.501 18.566 19.000 0.111 0.000 0.814 43 A HN 0.650 nan 8.150 nan 0.000 0.444 44 Q N -0.592 119.248 119.800 0.067 0.000 2.311 44 Q HA 0.042 4.376 4.340 -0.011 0.000 0.203 44 Q C -0.180 175.855 176.000 0.059 0.000 0.954 44 Q CA 0.715 56.564 55.803 0.076 0.000 0.885 44 Q CB 0.184 28.991 28.738 0.114 0.000 0.963 44 Q HN 0.591 nan 8.270 nan 0.000 0.471 45 N N 0.253 118.988 118.700 0.058 0.000 2.672 45 N HA 0.120 4.854 4.740 -0.011 0.000 0.295 45 N C -2.336 173.193 175.510 0.031 0.000 1.924 45 N CA -0.773 52.299 53.050 0.037 0.000 0.851 45 N CB 1.260 39.766 38.487 0.031 0.000 1.281 45 N HN 0.085 nan 8.380 nan 0.000 0.494 46 P HA -0.082 nan 4.420 nan 0.000 0.216 46 P C 1.257 178.565 177.300 0.014 0.000 1.150 46 P CA 1.187 64.302 63.100 0.026 0.000 0.837 46 P CB 0.388 32.104 31.700 0.027 0.000 0.786 47 S N -0.047 115.658 115.700 0.009 0.000 2.423 47 S HA -0.036 4.427 4.470 -0.011 0.000 0.231 47 S C 2.004 176.600 174.600 -0.006 0.000 1.014 47 S CA 0.848 59.048 58.200 0.000 0.000 0.965 47 S CB -0.908 62.291 63.200 -0.002 0.000 0.785 47 S HN 0.149 nan 8.310 nan 0.000 0.495 48 L N 0.872 122.093 121.223 -0.003 0.000 2.217 48 L HA -0.018 4.315 4.340 -0.011 0.000 0.211 48 L C 2.199 179.064 176.870 -0.009 0.000 1.107 48 L CA 0.497 55.331 54.840 -0.011 0.000 0.783 48 L CB -0.516 41.537 42.059 -0.010 0.000 0.919 48 L HN 0.196 nan 8.230 nan 0.000 0.442 49 V N -0.410 119.506 119.914 0.004 0.000 2.295 49 V HA -0.262 3.851 4.120 -0.011 0.000 0.246 49 V C 2.688 178.775 176.094 -0.011 0.000 1.049 49 V CA 1.538 63.841 62.300 0.005 0.000 1.024 49 V CB -0.615 31.219 31.823 0.019 0.000 0.648 49 V HN 0.413 nan 8.190 nan 0.000 0.447 50 R N 0.217 120.711 120.500 -0.010 0.000 2.096 50 R HA -0.071 4.262 4.340 -0.011 0.000 0.235 50 R C 2.364 178.643 176.300 -0.035 0.000 1.127 50 R CA 1.554 57.642 56.100 -0.020 0.000 0.968 50 R CB -1.202 29.090 30.300 -0.013 0.000 0.861 50 R HN 0.555 nan 8.270 nan 0.000 0.440 51 A N 1.063 123.862 122.820 -0.035 0.000 1.933 51 A HA -0.208 4.105 4.320 -0.011 0.000 0.218 51 A C 2.140 179.684 177.584 -0.066 0.000 1.175 51 A CA 1.306 53.314 52.037 -0.047 0.000 0.628 51 A CB -0.335 18.639 19.000 -0.043 0.000 0.814 51 A HN 0.391 nan 8.150 nan 0.000 0.444 52 Q N -0.493 119.269 119.800 -0.064 0.000 2.050 52 Q HA -0.121 4.213 4.340 -0.011 0.000 0.202 52 Q C 2.141 178.070 176.000 -0.118 0.000 0.980 52 Q CA 1.726 57.477 55.803 -0.086 0.000 0.840 52 Q CB -0.420 28.280 28.738 -0.062 0.000 0.898 52 Q HN 0.496 nan 8.270 nan 0.000 0.424 53 V N 1.676 121.531 119.914 -0.098 0.000 2.295 53 V HA -0.257 3.857 4.120 -0.011 0.000 0.246 53 V C 1.478 177.496 176.094 -0.127 0.000 1.049 53 V CA 2.024 64.253 62.300 -0.119 0.000 1.024 53 V CB -0.518 31.263 31.823 -0.070 0.000 0.648 53 V HN 0.329 nan 8.190 nan 0.000 0.447 54 D N 0.317 120.662 120.400 -0.092 0.000 2.264 54 D HA -0.044 4.589 4.640 -0.011 0.000 0.208 54 D C 1.977 178.219 176.300 -0.097 0.000 0.966 54 D CA 1.352 55.302 54.000 -0.082 0.000 0.864 54 D CB -0.140 40.625 40.800 -0.059 0.000 0.933 54 D HN 0.483 nan 8.370 nan 0.000 0.499 55 A N -0.376 122.375 122.820 -0.116 0.000 2.208 55 A HA 0.401 4.714 4.320 -0.011 0.000 0.209 55 A C 1.727 179.209 177.584 -0.170 0.000 1.161 55 A CA 1.032 52.994 52.037 -0.125 0.000 0.782 55 A CB -0.024 18.904 19.000 -0.120 0.000 0.816 55 A HN 0.232 nan 8.150 nan 0.000 0.477 56 G N -1.732 106.931 108.800 -0.230 0.000 2.134 56 G HA2 -0.164 3.790 3.960 -0.011 0.000 0.209 56 G HA3 -0.164 3.790 3.960 -0.011 0.000 0.209 56 G C -0.005 174.531 174.900 -0.606 0.000 0.993 56 G CA 0.243 45.134 45.100 -0.349 0.000 0.669 56 G HN 0.210 nan 8.290 nan 0.000 0.519 57 M N -0.255 119.049 119.600 -0.493 0.000 2.368 57 M HA 0.557 5.031 4.480 -0.011 0.000 0.311 57 M C 0.489 176.404 176.300 -0.642 0.000 1.168 57 M CA -1.085 53.896 55.300 -0.531 0.000 1.044 57 M CB 0.267 32.745 32.600 -0.204 0.000 1.506 57 M HN 0.219 nan 8.290 nan 0.000 0.475 58 W N 0.690 121.969 121.300 -0.034 0.000 2.512 58 W HA 0.626 5.284 4.660 -0.003 0.000 0.335 58 W C -0.952 175.500 176.519 -0.112 0.000 1.088 58 W CA -0.686 56.618 57.345 -0.068 0.000 1.236 58 W CB 1.162 30.575 29.460 -0.077 0.000 1.307 58 W HN 0.225 nan 8.180 nan 0.000 0.567 59 V N 2.119 122.082 119.914 0.081 0.000 2.495 59 V HA 0.786 4.900 4.120 -0.011 0.000 0.298 59 V C 0.103 176.142 176.094 -0.092 0.000 1.031 59 V CA -0.781 61.503 62.300 -0.027 0.000 0.871 59 V CB 0.954 32.776 31.823 -0.002 0.000 0.988 59 V HN 0.641 nan 8.190 nan 0.000 0.432 60 A N 3.462 126.138 122.820 -0.240 0.000 2.485 60 A HA 0.749 5.062 4.320 -0.011 0.000 0.292 60 A C -0.724 176.831 177.584 -0.048 0.000 1.147 60 A CA -0.778 51.082 52.037 -0.295 0.000 0.750 60 A CB 1.631 20.061 19.000 -0.949 0.000 1.331 60 A HN 0.664 nan 8.150 nan 0.000 0.419 61 N N 0.013 118.812 118.700 0.165 0.000 2.434 61 N HA 0.256 4.990 4.740 -0.011 0.000 0.272 61 N C -0.926 174.857 175.510 0.454 0.000 1.040 61 N CA 0.124 53.376 53.050 0.335 0.000 0.956 61 N CB 0.799 39.529 38.487 0.406 0.000 1.108 61 N HN 0.719 nan 8.380 nan 0.000 0.481 62 H N 2.357 121.558 119.070 0.219 0.000 2.549 62 H HA 0.216 4.764 4.556 -0.013 0.000 0.253 62 H C -0.255 175.124 175.328 0.084 0.000 1.170 62 H CA 0.482 56.571 56.048 0.067 0.000 0.943 62 H CB -0.525 29.312 29.762 0.126 0.000 1.849 62 H HN 0.767 nan 8.280 nan 0.000 0.603 63 S N -1.773 114.091 115.700 0.272 0.000 3.914 63 S HA -0.286 4.177 4.470 -0.011 0.000 0.674 63 S C 0.408 175.070 174.600 0.104 0.000 1.528 63 S CA 0.455 58.777 58.200 0.203 0.000 1.636 63 S CB -1.264 61.981 63.200 0.075 0.000 0.356 63 S HN 0.343 nan 8.310 nan 0.000 1.280 64 Y N 1.518 121.811 120.300 -0.012 0.000 2.269 64 Y HA 0.168 4.711 4.550 -0.012 0.000 0.294 64 Y C 2.686 178.524 175.900 -0.104 0.000 1.120 64 Y CA 2.321 60.390 58.100 -0.052 0.000 1.159 64 Y CB 0.067 38.497 38.460 -0.049 0.000 1.024 64 Y HN 1.199 nan 8.280 nan 0.000 0.532 65 T N -4.131 110.454 114.554 0.051 0.000 3.111 65 T HA 0.140 4.483 4.350 -0.011 0.000 0.284 65 T C 0.042 174.766 174.700 0.040 0.000 0.983 65 T CA 0.215 62.310 62.100 -0.009 0.000 0.900 65 T CB -0.397 68.520 68.868 0.081 0.000 1.132 65 T HN 0.459 nan 8.240 nan 0.000 0.531 66 H N 2.136 121.127 119.070 -0.131 0.000 2.819 66 H HA -0.079 4.472 4.556 -0.009 0.000 0.315 66 H C -2.625 172.664 175.328 -0.066 0.000 1.242 66 H CA 0.875 56.802 56.048 -0.202 0.000 1.157 66 H CB -0.971 28.652 29.762 -0.232 0.000 1.451 66 H HN 0.448 nan 8.280 nan 0.000 0.430 67 P HA 0.135 nan 4.420 nan 0.000 0.276 67 P C 0.073 177.443 177.300 0.117 0.000 1.261 67 P CA -0.137 63.031 63.100 0.113 0.000 0.800 67 P CB 0.553 32.312 31.700 0.099 0.000 1.066 68 H N 1.580 120.770 119.070 0.199 0.000 3.232 68 H HA 0.123 4.672 4.556 -0.012 0.000 0.254 68 H C 1.521 176.903 175.328 0.090 0.000 1.213 68 H CA 0.363 56.492 56.048 0.134 0.000 1.503 68 H CB 0.218 29.957 29.762 -0.039 0.000 1.563 68 H HN 0.323 nan 8.280 nan 0.000 0.490 69 M N 1.582 121.281 119.600 0.165 0.000 2.296 69 M HA -0.118 4.355 4.480 -0.011 0.000 0.265 69 M C 2.186 178.549 176.300 0.104 0.000 1.064 69 M CA 1.438 56.811 55.300 0.122 0.000 1.109 69 M CB -0.203 32.474 32.600 0.130 0.000 1.396 69 M HN 0.473 nan 8.290 nan 0.000 0.430 70 T N -2.255 112.367 114.554 0.112 0.000 3.072 70 T HA -0.078 4.265 4.350 -0.011 0.000 0.266 70 T C 1.435 176.169 174.700 0.058 0.000 1.127 70 T CA 0.741 62.887 62.100 0.076 0.000 1.107 70 T CB -0.200 68.710 68.868 0.070 0.000 0.910 70 T HN 0.481 nan 8.240 nan 0.000 0.513 71 Q N 0.249 120.092 119.800 0.072 0.000 2.403 71 Q HA 0.345 4.678 4.340 -0.011 0.000 0.203 71 Q C 0.193 176.218 176.000 0.042 0.000 0.932 71 Q CA 0.073 55.903 55.803 0.045 0.000 0.945 71 Q CB 0.062 28.825 28.738 0.041 0.000 1.045 71 Q HN 0.558 nan 8.270 nan 0.000 0.511 72 L N -0.159 121.093 121.223 0.049 0.000 2.375 72 L HA 0.450 4.783 4.340 -0.011 0.000 0.268 72 L C 0.807 177.693 176.870 0.026 0.000 1.058 72 L CA -0.971 53.892 54.840 0.038 0.000 0.803 72 L CB 0.755 42.839 42.059 0.042 0.000 1.212 72 L HN -0.005 nan 8.230 nan 0.000 0.451 73 G N -0.233 108.578 108.800 0.019 0.000 2.606 73 G HA2 0.076 4.029 3.960 -0.011 0.000 0.252 73 G HA3 0.076 4.029 3.960 -0.011 0.000 0.252 73 G C 0.379 175.287 174.900 0.012 0.000 1.206 73 G CA -0.256 44.852 45.100 0.013 0.000 0.861 73 G HN 0.818 nan 8.290 nan 0.000 0.561 74 Q N 0.289 120.095 119.800 0.010 0.000 2.096 74 Q HA -0.167 4.166 4.340 -0.011 0.000 0.204 74 Q C 2.717 178.723 176.000 0.011 0.000 0.982 74 Q CA 2.125 57.933 55.803 0.010 0.000 0.850 74 Q CB -0.295 28.447 28.738 0.008 0.000 0.901 74 Q HN 0.645 nan 8.270 nan 0.000 0.422 75 A N 0.435 123.260 122.820 0.009 0.000 1.908 75 A HA -0.267 4.046 4.320 -0.011 0.000 0.218 75 A C 1.932 179.516 177.584 0.000 0.000 1.181 75 A CA 1.777 53.819 52.037 0.008 0.000 0.627 75 A CB -0.583 18.419 19.000 0.004 0.000 0.818 75 A HN 0.572 nan 8.150 nan 0.000 0.445 76 Q N -0.950 118.850 119.800 -0.000 0.000 2.119 76 Q HA -0.088 4.245 4.340 -0.011 0.000 0.201 76 Q C 2.192 178.188 176.000 -0.008 0.000 0.972 76 Q CA 1.617 57.417 55.803 -0.004 0.000 0.847 76 Q CB -0.294 28.448 28.738 0.007 0.000 0.903 76 Q HN 0.725 nan 8.270 nan 0.000 0.433 77 M N 0.526 120.125 119.600 -0.003 0.000 2.117 77 M HA -0.184 4.289 4.480 -0.011 0.000 0.262 77 M C 1.887 178.157 176.300 -0.051 0.000 1.065 77 M CA 1.181 56.471 55.300 -0.017 0.000 1.114 77 M CB -0.312 32.281 32.600 -0.012 0.000 1.361 77 M HN 0.200 nan 8.290 nan 0.000 0.408 78 D N -0.015 120.375 120.400 -0.018 0.000 2.104 78 D HA -0.164 4.469 4.640 -0.011 0.000 0.194 78 D C 2.075 178.326 176.300 -0.082 0.000 0.994 78 D CA 1.654 55.659 54.000 0.007 0.000 0.830 78 D CB 0.066 40.919 40.800 0.088 0.000 0.959 78 D HN 0.241 nan 8.370 nan 0.000 0.452 79 S N -0.061 115.602 115.700 -0.062 0.000 2.359 79 S HA -0.170 4.294 4.470 -0.011 0.000 0.224 79 S C 1.798 176.319 174.600 -0.132 0.000 1.035 79 S CA 1.176 59.316 58.200 -0.100 0.000 1.018 79 S CB -0.172 62.980 63.200 -0.081 0.000 0.876 79 S HN 0.232 nan 8.310 nan 0.000 0.448 80 E N 0.556 120.707 120.200 -0.081 0.000 2.051 80 E HA -0.098 4.245 4.350 -0.011 0.000 0.192 80 E C 2.130 178.710 176.600 -0.033 0.000 0.991 80 E CA 1.271 57.661 56.400 -0.017 0.000 0.799 80 E CB -0.350 29.367 29.700 0.029 0.000 0.748 80 E HN 0.595 nan 8.360 nan 0.000 0.449 81 I N 0.465 120.938 120.570 -0.162 0.000 2.233 81 I HA -0.224 3.939 4.170 -0.011 0.000 0.243 81 I C 2.730 178.606 176.117 -0.400 0.000 1.093 81 I CA 0.738 61.868 61.300 -0.283 0.000 1.380 81 I CB -0.224 37.495 38.000 -0.469 0.000 1.067 81 I HN 0.026 nan 8.210 nan 0.000 0.413 82 S N 0.754 116.101 115.700 -0.589 0.000 2.359 82 S HA -0.203 4.261 4.470 -0.011 0.000 0.224 82 S C 2.183 176.647 174.600 -0.226 0.000 1.035 82 S CA 1.506 59.356 58.200 -0.583 0.000 1.018 82 S CB -0.180 62.780 63.200 -0.399 0.000 0.876 82 S HN 0.294 nan 8.310 nan 0.000 0.448 83 R N -0.170 120.231 120.500 -0.165 0.000 2.115 83 R HA -0.024 4.310 4.340 -0.011 0.000 0.230 83 R C 2.383 178.761 176.300 0.130 0.000 1.111 83 R CA 1.746 57.782 56.100 -0.107 0.000 0.976 83 R CB -0.622 29.433 30.300 -0.409 0.000 0.870 83 R HN 0.410 nan 8.270 nan 0.000 0.445 84 T N 0.812 115.477 114.554 0.184 0.000 2.857 84 T HA -0.096 4.248 4.350 -0.011 0.000 0.266 84 T C 1.726 176.487 174.700 0.102 0.000 1.048 84 T CA 0.768 62.994 62.100 0.210 0.000 1.139 84 T CB -0.029 68.954 68.868 0.193 0.000 0.874 84 T HN 0.161 nan 8.240 nan 0.000 0.455 85 Q N 1.387 121.201 119.800 0.023 0.000 2.061 85 Q HA -0.150 4.183 4.340 -0.011 0.000 0.204 85 Q C 2.406 178.434 176.000 0.046 0.000 0.984 85 Q CA 1.661 57.478 55.803 0.024 0.000 0.846 85 Q CB -0.442 28.283 28.738 -0.023 0.000 0.902 85 Q HN 0.644 nan 8.270 nan 0.000 0.421 86 Q N -0.073 119.749 119.800 0.037 0.000 2.084 86 Q HA -0.081 4.253 4.340 -0.011 0.000 0.202 86 Q C 2.064 178.108 176.000 0.073 0.000 0.978 86 Q CA 1.514 57.346 55.803 0.049 0.000 0.844 86 Q CB -0.217 28.539 28.738 0.030 0.000 0.898 86 Q HN 0.407 nan 8.270 nan 0.000 0.426 87 A N 0.617 123.505 122.820 0.113 0.000 1.898 87 A HA -0.148 4.165 4.320 -0.011 0.000 0.216 87 A C 2.036 179.668 177.584 0.079 0.000 1.181 87 A CA 1.096 53.206 52.037 0.122 0.000 0.620 87 A CB -0.548 18.564 19.000 0.186 0.000 0.819 87 A HN 0.300 nan 8.150 nan 0.000 0.442 88 I N -0.308 120.307 120.570 0.074 0.000 2.202 88 I HA -0.234 3.930 4.170 -0.011 0.000 0.242 88 I C 2.979 179.126 176.117 0.049 0.000 1.091 88 I CA 0.990 62.324 61.300 0.057 0.000 1.368 88 I CB -0.360 37.675 38.000 0.059 0.000 1.058 88 I HN 0.340 nan 8.210 nan 0.000 0.410 89 A N 1.026 123.877 122.820 0.051 0.000 1.902 89 A HA -0.147 4.166 4.320 -0.011 0.000 0.217 89 A C 2.443 180.051 177.584 0.040 0.000 1.181 89 A CA 1.959 54.022 52.037 0.044 0.000 0.623 89 A CB -1.517 17.511 19.000 0.047 0.000 0.818 89 A HN 0.464 nan 8.150 nan 0.000 0.443 90 G N -0.715 108.111 108.800 0.044 0.000 2.450 90 G HA2 0.028 3.981 3.960 -0.011 0.000 0.220 90 G HA3 0.028 3.981 3.960 -0.011 0.000 0.220 90 G C 1.495 176.416 174.900 0.035 0.000 1.130 90 G CA 1.240 46.364 45.100 0.040 0.000 0.760 90 G HN 0.884 nan 8.290 nan 0.000 0.557 91 A N -0.567 122.276 122.820 0.037 0.000 2.208 91 A HA 0.472 4.785 4.320 -0.011 0.000 0.209 91 A C 1.974 179.571 177.584 0.022 0.000 1.161 91 A CA 1.295 53.350 52.037 0.030 0.000 0.782 91 A CB -0.330 18.690 19.000 0.034 0.000 0.816 91 A HN 1.592 nan 8.150 nan 0.000 0.477 92 G N -2.292 106.521 108.800 0.022 0.000 2.144 92 G HA2 -0.120 3.833 3.960 -0.011 0.000 0.218 92 G HA3 -0.120 3.833 3.960 -0.011 0.000 0.218 92 G C 1.001 175.909 174.900 0.014 0.000 0.988 92 G CA 0.277 45.387 45.100 0.016 0.000 0.659 92 G HN 1.278 nan 8.290 nan 0.000 0.522 93 G N -0.015 108.797 108.800 0.020 0.000 3.026 93 G HA2 0.570 4.523 3.960 -0.011 0.000 0.208 93 G HA3 0.570 4.523 3.960 -0.011 0.000 0.208 93 G C 1.353 176.272 174.900 0.031 0.000 1.169 93 G CA 1.447 46.559 45.100 0.019 0.000 0.788 93 G HN 2.062 nan 8.290 nan 0.000 0.533 94 G N -0.833 107.987 108.800 0.034 0.000 2.796 94 G HA2 -0.094 3.859 3.960 -0.011 0.000 0.571 94 G HA3 -0.094 3.859 3.960 -0.011 0.000 0.571 94 G C -0.297 174.632 174.900 0.048 0.000 1.370 94 G CA -0.336 44.790 45.100 0.043 0.000 0.856 94 G HN 0.559 nan 8.290 nan 0.000 0.538 95 T N 3.623 118.208 114.554 0.052 0.000 2.738 95 T HA 0.561 4.904 4.350 -0.011 0.000 0.298 95 T C -1.959 172.778 174.700 0.062 0.000 0.962 95 T CA -0.413 61.722 62.100 0.058 0.000 0.972 95 T CB 1.328 70.232 68.868 0.059 0.000 0.928 95 T HN 0.535 nan 8.240 nan 0.000 0.474 96 P HA 0.155 nan 4.420 nan 0.000 0.267 96 P C 0.418 177.765 177.300 0.078 0.000 1.200 96 P CA -0.171 62.968 63.100 0.065 0.000 0.772 96 P CB 0.749 32.496 31.700 0.079 0.000 0.855 97 K N 1.080 121.517 120.400 0.062 0.000 2.354 97 K HA 0.225 4.539 4.320 -0.011 0.000 0.194 97 K C 0.249 176.908 176.600 0.099 0.000 1.038 97 K CA 0.225 56.551 56.287 0.066 0.000 1.052 97 K CB 0.207 32.724 32.500 0.028 0.000 0.861 97 K HN 0.349 nan 8.250 nan 0.000 0.535 98 L N 0.683 121.976 121.223 0.117 0.000 2.362 98 L HA 0.515 4.848 4.340 -0.011 0.000 0.271 98 L C -1.100 175.995 176.870 0.374 0.000 1.002 98 L CA -1.204 53.761 54.840 0.209 0.000 0.818 98 L CB 1.469 43.617 42.059 0.147 0.000 1.298 98 L HN -0.136 nan 8.230 nan 0.000 0.420 99 F N 2.666 122.788 119.950 0.288 0.000 2.561 99 F HA 0.560 5.076 4.527 -0.019 0.000 0.313 99 F C -0.622 175.341 175.800 0.272 0.000 1.126 99 F CA -0.662 57.518 58.000 0.300 0.000 0.918 99 F CB 1.630 40.728 39.000 0.164 0.000 1.199 99 F HN 0.392 nan 8.300 nan 0.000 0.444 100 R N 7.184 127.348 120.500 -0.559 0.000 2.343 100 R HA 0.555 4.888 4.340 -0.011 0.000 0.320 100 R C -2.921 172.813 176.300 -0.944 0.000 0.956 100 R CA -2.063 53.616 56.100 -0.701 0.000 0.836 100 R CB 1.521 31.254 30.300 -0.946 0.000 1.151 100 R HN 0.345 nan 8.270 nan 0.000 0.450 101 P HA 0.134 nan 4.420 nan 0.000 0.271 101 P C -2.529 174.600 177.300 -0.284 0.000 1.216 101 P CA -1.271 61.585 63.100 -0.407 0.000 0.771 101 P CB 0.404 32.086 31.700 -0.031 0.000 0.864 102 P HA -0.081 nan 4.420 nan 0.000 0.264 102 P C -0.439 176.614 177.300 -0.412 0.000 1.183 102 P CA 0.740 63.313 63.100 -0.879 0.000 0.763 102 P CB -0.246 30.671 31.700 -1.305 0.000 0.807 103 Y N 1.407 121.654 120.300 -0.088 0.000 4.881 103 Y HA -0.263 4.279 4.550 -0.013 0.000 0.241 103 Y C 1.633 177.621 175.900 0.147 0.000 0.985 103 Y CA 1.327 59.446 58.100 0.030 0.000 1.976 103 Y CB -2.701 35.747 38.460 -0.020 0.000 1.528 103 Y HN 0.718 nan 8.280 nan 0.000 0.581 104 G N -0.179 108.746 108.800 0.209 0.000 2.175 104 G HA2 -0.345 3.608 3.960 -0.011 0.000 0.265 104 G HA3 -0.345 3.608 3.960 -0.011 0.000 0.265 104 G C -0.007 174.884 174.900 -0.016 0.000 0.979 104 G CA 0.437 45.531 45.100 -0.010 0.000 0.663 104 G HN 0.570 nan 8.290 nan 0.000 0.533 105 E N 0.548 120.802 120.200 0.089 0.000 2.194 105 E HA 0.543 4.886 4.350 -0.011 0.000 0.284 105 E C 0.215 176.864 176.600 0.081 0.000 1.035 105 E CA 0.271 56.730 56.400 0.098 0.000 0.836 105 E CB 1.388 31.194 29.700 0.176 0.000 1.070 105 E HN 0.150 nan 8.360 nan 0.000 0.401 106 T N 2.648 117.234 114.554 0.052 0.000 2.883 106 T HA 0.528 4.871 4.350 -0.011 0.000 0.296 106 T C -1.495 173.231 174.700 0.043 0.000 1.117 106 T CA -0.773 61.363 62.100 0.060 0.000 1.006 106 T CB 1.094 69.991 68.868 0.049 0.000 1.191 106 T HN 0.648 nan 8.240 nan 0.000 0.508 107 N N 0.480 119.207 118.700 0.044 0.000 3.106 107 N HA 0.570 5.303 4.740 -0.011 0.000 0.253 107 N C 0.790 176.315 175.510 0.024 0.000 1.506 107 N CA -0.177 52.890 53.050 0.028 0.000 0.876 107 N CB 0.533 39.036 38.487 0.026 0.000 1.452 107 N HN 0.606 nan 8.380 nan 0.000 0.542 108 A N -0.389 122.440 122.820 0.015 0.000 1.972 108 A HA -0.055 4.259 4.320 -0.011 0.000 0.219 108 A C 1.676 179.267 177.584 0.010 0.000 1.169 108 A CA 2.203 54.247 52.037 0.011 0.000 0.635 108 A CB -1.450 17.553 19.000 0.006 0.000 0.810 108 A HN 0.760 nan 8.150 nan 0.000 0.446 109 T N 0.126 114.688 114.554 0.012 0.000 2.708 109 T HA -0.140 4.203 4.350 -0.011 0.000 0.266 109 T C 1.828 176.533 174.700 0.009 0.000 1.037 109 T CA 1.524 63.630 62.100 0.009 0.000 1.146 109 T CB -0.375 68.500 68.868 0.011 0.000 0.865 109 T HN 0.306 nan 8.240 nan 0.000 0.435 110 L N 1.500 122.734 121.223 0.018 0.000 2.042 110 L HA -0.054 4.280 4.340 -0.011 0.000 0.210 110 L C 2.448 179.320 176.870 0.003 0.000 1.076 110 L CA 1.680 56.529 54.840 0.014 0.000 0.749 110 L CB -0.493 41.603 42.059 0.062 0.000 0.893 110 L HN 0.037 nan 8.230 nan 0.000 0.432 111 R N -0.772 119.741 120.500 0.021 0.000 2.105 111 R HA -0.101 4.233 4.340 -0.011 0.000 0.239 111 R C 2.248 178.550 176.300 0.004 0.000 1.135 111 R CA 1.481 57.593 56.100 0.020 0.000 0.967 111 R CB -1.021 29.292 30.300 0.022 0.000 0.861 111 R HN 0.433 nan 8.270 nan 0.000 0.442 112 S N 0.644 116.343 115.700 -0.002 0.000 2.368 112 S HA -0.084 4.380 4.470 -0.011 0.000 0.225 112 S C 2.204 176.797 174.600 -0.012 0.000 1.030 112 S CA 1.281 59.475 58.200 -0.009 0.000 0.999 112 S CB -0.184 63.011 63.200 -0.009 0.000 0.844 112 S HN 0.070 nan 8.310 nan 0.000 0.459 113 V N 1.886 121.796 119.914 -0.005 0.000 2.358 113 V HA -0.175 3.938 4.120 -0.011 0.000 0.246 113 V C 2.270 178.391 176.094 0.045 0.000 1.047 113 V CA 1.641 63.958 62.300 0.027 0.000 1.035 113 V CB -0.785 31.041 31.823 0.006 0.000 0.658 113 V HN 0.467 nan 8.190 nan 0.000 0.452 114 E N 0.667 120.838 120.200 -0.048 0.000 2.070 114 E HA -0.261 4.082 4.350 -0.011 0.000 0.197 114 E C 2.323 178.940 176.600 0.028 0.000 1.004 114 E CA 1.576 57.949 56.400 -0.046 0.000 0.805 114 E CB -0.423 29.264 29.700 -0.023 0.000 0.744 114 E HN 0.604 nan 8.360 nan 0.000 0.451 115 A N 1.537 124.361 122.820 0.007 0.000 1.902 115 A HA -0.252 4.061 4.320 -0.011 0.000 0.217 115 A C 2.067 179.621 177.584 -0.049 0.000 1.181 115 A CA 1.740 53.772 52.037 -0.009 0.000 0.623 115 A CB -0.461 18.530 19.000 -0.016 0.000 0.818 115 A HN 0.120 nan 8.150 nan 0.000 0.443 116 K N -1.597 118.746 120.400 -0.095 0.000 2.074 116 K HA -0.202 4.111 4.320 -0.011 0.000 0.209 116 K C 1.055 177.411 176.600 -0.408 0.000 1.048 116 K CA 1.910 58.038 56.287 -0.266 0.000 0.926 116 K CB -0.301 31.986 32.500 -0.355 0.000 0.713 116 K HN 0.562 nan 8.250 nan 0.000 0.444 117 Y N -0.253 120.021 120.300 -0.043 0.000 2.468 117 Y HA 0.232 4.774 4.550 -0.014 0.000 0.268 117 Y C 1.063 176.955 175.900 -0.012 0.000 1.177 117 Y CA 0.317 58.398 58.100 -0.031 0.000 1.265 117 Y CB 0.776 39.206 38.460 -0.049 0.000 1.103 117 Y HN 0.320 nan 8.280 nan 0.000 0.522 118 G N 1.086 109.919 108.800 0.056 0.000 2.249 118 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.273 118 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.273 118 G C -0.265 174.682 174.900 0.079 0.000 1.036 118 G CA 0.005 45.135 45.100 0.050 0.000 0.824 118 G HN 0.305 nan 8.290 nan 0.000 0.504 119 L N 0.592 121.874 121.223 0.099 0.000 2.295 119 L HA 0.502 4.836 4.340 -0.011 0.000 0.285 119 L C 0.664 177.611 176.870 0.128 0.000 1.035 119 L CA -0.709 54.210 54.840 0.131 0.000 0.806 119 L CB 1.752 43.904 42.059 0.154 0.000 1.214 119 L HN 0.095 nan 8.230 nan 0.000 0.426 120 T N 2.118 116.754 114.554 0.137 0.000 2.817 120 T HA 0.118 4.461 4.350 -0.011 0.000 0.293 120 T C -0.040 174.772 174.700 0.186 0.000 0.964 120 T CA -0.365 61.809 62.100 0.123 0.000 1.085 120 T CB 0.975 69.892 68.868 0.083 0.000 0.921 120 T HN 0.498 nan 8.240 nan 0.000 0.502 121 E N 2.524 122.823 120.200 0.165 0.000 2.316 121 E HA 0.319 4.662 4.350 -0.011 0.000 0.275 121 E C -1.148 175.500 176.600 0.080 0.000 1.029 121 E CA -0.406 56.101 56.400 0.178 0.000 0.871 121 E CB 0.532 30.318 29.700 0.143 0.000 1.022 121 E HN 0.289 nan 8.360 nan 0.000 0.418 122 V N 7.091 127.025 119.914 0.033 0.000 2.409 122 V HA 0.237 4.350 4.120 -0.011 0.000 0.290 122 V C 0.440 176.429 176.094 -0.175 0.000 1.017 122 V CA -0.412 61.868 62.300 -0.033 0.000 0.841 122 V CB 1.014 32.886 31.823 0.082 0.000 1.003 122 V HN 0.713 nan 8.190 nan 0.000 0.426 123 I N 3.112 123.557 120.570 -0.207 0.000 6.622 123 I HA 0.524 4.687 4.170 -0.011 0.000 0.221 123 I C 0.115 176.142 176.117 -0.151 0.000 0.836 123 I CA -0.061 60.998 61.300 -0.402 0.000 1.756 123 I CB 0.568 38.152 38.000 -0.693 0.000 1.344 123 I HN 0.730 nan 8.210 nan 0.000 0.460 124 W N -1.421 119.809 121.300 -0.118 0.000 3.057 124 W HA 0.408 5.073 4.660 0.008 0.000 0.328 124 W C -0.784 175.702 176.519 -0.055 0.000 1.232 124 W CA -0.681 56.603 57.345 -0.103 0.000 1.187 124 W CB 0.115 29.500 29.460 -0.126 0.000 1.417 124 W HN 0.078 nan 8.180 nan 0.000 0.569 125 D N 0.260 120.787 120.400 0.212 0.000 2.323 125 D HA 0.095 4.728 4.640 -0.011 0.000 0.218 125 D C -0.183 176.256 176.300 0.232 0.000 0.973 125 D CA 1.051 55.133 54.000 0.137 0.000 0.890 125 D CB 1.216 42.063 40.800 0.078 0.000 1.011 125 D HN 0.052 nan 8.370 nan 0.000 0.499 126 V N 1.467 121.544 119.914 0.272 0.000 2.709 126 V HA 0.178 4.292 4.120 -0.011 0.000 0.308 126 V C -0.902 175.251 176.094 0.098 0.000 1.062 126 V CA -0.960 61.451 62.300 0.185 0.000 0.901 126 V CB 2.564 34.432 31.823 0.074 0.000 1.003 126 V HN -0.096 nan 8.190 nan 0.000 0.425 127 D N 2.456 122.886 120.400 0.050 0.000 2.329 127 D HA 0.242 4.875 4.640 -0.011 0.000 0.232 127 D C 1.241 177.511 176.300 -0.050 0.000 1.088 127 D CA 0.124 54.031 54.000 -0.155 0.000 0.835 127 D CB 1.999 42.783 40.800 -0.027 0.000 1.078 127 D HN 0.551 nan 8.370 nan 0.000 0.495 128 S N 3.334 118.981 115.700 -0.089 0.000 2.474 128 S HA -0.178 4.286 4.470 -0.011 0.000 0.235 128 S C 0.913 175.467 174.600 -0.076 0.000 0.997 128 S CA 0.488 58.648 58.200 -0.068 0.000 0.949 128 S CB -0.287 62.861 63.200 -0.087 0.000 0.766 128 S HN 0.647 nan 8.310 nan 0.000 0.517 129 Q N 0.430 120.196 119.800 -0.056 0.000 2.452 129 Q HA -0.208 4.125 4.340 -0.011 0.000 0.248 129 Q C 0.426 176.161 176.000 -0.440 0.000 0.874 129 Q CA 1.239 56.846 55.803 -0.328 0.000 1.208 129 Q CB -2.206 26.353 28.738 -0.298 0.000 1.569 129 Q HN 0.981 nan 8.270 nan 0.000 0.579 130 D N -0.369 119.918 120.400 -0.188 0.000 2.263 130 D HA -0.173 4.461 4.640 -0.011 0.000 0.208 130 D C 1.681 177.795 176.300 -0.311 0.000 0.971 130 D CA 1.474 55.350 54.000 -0.207 0.000 0.867 130 D CB -0.938 39.782 40.800 -0.133 0.000 0.929 130 D HN 0.703 nan 8.370 nan 0.000 0.492 131 W N 0.551 121.657 121.300 -0.324 0.000 2.800 131 W HA 0.169 4.823 4.660 -0.010 0.000 0.249 131 W C 0.370 176.899 176.519 0.017 0.000 1.294 131 W CA -0.010 57.165 57.345 -0.284 0.000 1.402 131 W CB -0.922 28.238 29.460 -0.500 0.000 1.126 131 W HN -0.101 nan 8.180 nan 0.000 0.652 132 N N 1.397 119.554 118.700 -0.905 0.000 2.467 132 N HA 0.051 4.784 4.740 -0.011 0.000 0.278 132 N C -0.422 174.832 175.510 -0.427 0.000 1.306 132 N CA 0.091 52.617 53.050 -0.873 0.000 0.905 132 N CB -0.982 36.541 38.487 -1.607 0.000 1.236 132 N HN 0.138 nan 8.380 nan 0.000 0.509 133 N N -1.188 117.372 118.700 -0.233 0.000 2.782 133 N HA -0.207 4.527 4.740 -0.011 0.000 0.251 133 N C -0.523 174.903 175.510 -0.141 0.000 1.101 133 N CA 0.701 53.675 53.050 -0.128 0.000 0.764 133 N CB -1.179 37.258 38.487 -0.084 0.000 1.122 133 N HN 0.414 nan 8.380 nan 0.000 0.561 134 A N 0.666 123.370 122.820 -0.192 0.000 2.531 134 A HA 0.413 4.727 4.320 -0.011 0.000 0.236 134 A C 0.986 178.513 177.584 -0.095 0.000 1.062 134 A CA 0.474 52.424 52.037 -0.145 0.000 0.760 134 A CB 0.230 19.134 19.000 -0.160 0.000 0.995 134 A HN 0.559 nan 8.150 nan 0.000 0.501 135 S N 2.050 117.708 115.700 -0.071 0.000 2.589 135 S HA 0.162 4.626 4.470 -0.011 0.000 0.265 135 S C 1.208 175.782 174.600 -0.044 0.000 1.342 135 S CA 0.257 58.428 58.200 -0.048 0.000 1.005 135 S CB 0.387 63.565 63.200 -0.038 0.000 0.909 135 S HN 0.710 nan 8.310 nan 0.000 0.555 136 T N 1.451 115.986 114.554 -0.032 0.000 2.699 136 T HA -0.149 4.194 4.350 -0.011 0.000 0.268 136 T C 1.174 175.860 174.700 -0.023 0.000 1.036 136 T CA 1.994 64.079 62.100 -0.024 0.000 1.147 136 T CB -0.725 68.133 68.868 -0.016 0.000 0.862 136 T HN 0.684 nan 8.240 nan 0.000 0.446 137 D N 1.160 121.547 120.400 -0.022 0.000 2.104 137 D HA -0.051 4.583 4.640 -0.011 0.000 0.194 137 D C 2.350 178.636 176.300 -0.024 0.000 0.994 137 D CA 1.372 55.361 54.000 -0.020 0.000 0.830 137 D CB -0.512 40.277 40.800 -0.018 0.000 0.959 137 D HN 0.434 nan 8.370 nan 0.000 0.452 138 A N 0.356 123.157 122.820 -0.033 0.000 1.930 138 A HA -0.107 4.206 4.320 -0.011 0.000 0.217 138 A C 2.380 179.940 177.584 -0.040 0.000 1.175 138 A CA 0.795 52.809 52.037 -0.038 0.000 0.627 138 A CB -0.599 18.369 19.000 -0.053 0.000 0.815 138 A HN 0.203 nan 8.150 nan 0.000 0.443 139 I N -0.520 120.024 120.570 -0.042 0.000 2.202 139 I HA -0.195 3.968 4.170 -0.011 0.000 0.242 139 I C 2.321 178.422 176.117 -0.026 0.000 1.091 139 I CA 1.050 62.326 61.300 -0.041 0.000 1.368 139 I CB -0.342 37.634 38.000 -0.039 0.000 1.058 139 I HN 0.139 nan 8.210 nan 0.000 0.410 140 V N 0.484 120.388 119.914 -0.017 0.000 2.332 140 V HA -0.297 3.816 4.120 -0.011 0.000 0.248 140 V C 2.497 178.584 176.094 -0.011 0.000 1.055 140 V CA 1.830 64.124 62.300 -0.010 0.000 1.038 140 V CB -0.756 31.063 31.823 -0.006 0.000 0.651 140 V HN 0.514 nan 8.190 nan 0.000 0.450 141 Q N 0.057 119.849 119.800 -0.013 0.000 2.124 141 Q HA -0.181 4.153 4.340 -0.011 0.000 0.202 141 Q C 2.284 178.278 176.000 -0.010 0.000 0.977 141 Q CA 1.963 57.760 55.803 -0.011 0.000 0.850 141 Q CB -0.254 28.477 28.738 -0.012 0.000 0.901 141 Q HN 0.620 nan 8.270 nan 0.000 0.429 142 A N 0.039 122.850 122.820 -0.015 0.000 1.902 142 A HA -0.134 4.180 4.320 -0.011 0.000 0.217 142 A C 2.337 179.914 177.584 -0.010 0.000 1.181 142 A CA 1.633 53.662 52.037 -0.013 0.000 0.623 142 A CB -0.794 18.191 19.000 -0.026 0.000 0.818 142 A HN 0.255 nan 8.150 nan 0.000 0.443 143 V N 1.049 120.954 119.914 -0.015 0.000 2.392 143 V HA -0.256 3.857 4.120 -0.011 0.000 0.249 143 V C 2.950 179.042 176.094 -0.002 0.000 1.059 143 V CA 2.359 64.652 62.300 -0.011 0.000 1.051 143 V CB -0.923 30.895 31.823 -0.008 0.000 0.658 143 V HN 0.844 nan 8.190 nan 0.000 0.455 144 S N 0.354 116.052 115.700 -0.002 0.000 2.469 144 S HA -0.184 4.279 4.470 -0.011 0.000 0.238 144 S C 1.896 176.497 174.600 0.002 0.000 0.998 144 S CA 1.078 59.278 58.200 -0.001 0.000 0.957 144 S CB -0.476 62.723 63.200 -0.002 0.000 0.764 144 S HN 0.641 nan 8.310 nan 0.000 0.514 145 R N 0.182 120.685 120.500 0.005 0.000 2.275 145 R HA 0.307 4.641 4.340 -0.011 0.000 0.199 145 R C 0.060 176.368 176.300 0.014 0.000 0.989 145 R CA 0.042 56.148 56.100 0.011 0.000 1.016 145 R CB -0.278 30.032 30.300 0.016 0.000 0.918 145 R HN 0.429 nan 8.270 nan 0.000 0.473 146 L N 0.877 122.108 121.223 0.012 0.000 2.380 146 L HA 0.190 4.524 4.340 -0.011 0.000 0.273 146 L C 0.945 177.823 176.870 0.013 0.000 1.138 146 L CA -0.330 54.520 54.840 0.017 0.000 0.832 146 L CB 0.969 43.037 42.059 0.016 0.000 1.124 146 L HN 0.050 nan 8.230 nan 0.000 0.454 147 G N 1.416 110.225 108.800 0.016 0.000 2.601 147 G HA2 0.195 4.148 3.960 -0.011 0.000 0.317 147 G HA3 0.195 4.148 3.960 -0.011 0.000 0.317 147 G C -0.611 174.301 174.900 0.020 0.000 1.246 147 G CA -0.753 44.355 45.100 0.013 0.000 1.012 147 G HN 0.616 nan 8.290 nan 0.000 0.494 148 N N -0.572 118.138 118.700 0.017 0.000 2.359 148 N HA 0.340 5.073 4.740 -0.011 0.000 0.261 148 N C 1.361 176.899 175.510 0.046 0.000 1.267 148 N CA 2.092 55.162 53.050 0.034 0.000 0.864 148 N CB 0.495 39.000 38.487 0.031 0.000 1.063 148 N HN 1.332 nan 8.380 nan 0.000 0.474 149 G N 1.824 110.664 108.800 0.066 0.000 2.234 149 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.235 149 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.235 149 G C -0.099 174.826 174.900 0.041 0.000 0.997 149 G CA 0.160 45.290 45.100 0.052 0.000 0.623 149 G HN 0.662 nan 8.290 nan 0.000 0.514 150 Q N -0.006 119.818 119.800 0.041 0.000 2.306 150 Q HA 0.605 4.939 4.340 -0.011 0.000 0.241 150 Q C -0.329 175.698 176.000 0.045 0.000 0.948 150 Q CA -0.350 55.477 55.803 0.039 0.000 0.886 150 Q CB 2.395 31.155 28.738 0.036 0.000 1.227 150 Q HN 0.198 nan 8.270 nan 0.000 0.457 151 V N 2.649 122.595 119.914 0.053 0.000 2.495 151 V HA 0.466 4.580 4.120 -0.011 0.000 0.298 151 V C -0.519 175.615 176.094 0.066 0.000 1.031 151 V CA -0.702 61.633 62.300 0.057 0.000 0.871 151 V CB 1.705 33.569 31.823 0.070 0.000 0.988 151 V HN 0.648 nan 8.190 nan 0.000 0.432 152 I N 4.859 125.428 120.570 -0.000 0.000 2.441 152 I HA 0.522 4.686 4.170 -0.011 0.000 0.295 152 I C -0.762 175.244 176.117 -0.185 0.000 0.994 152 I CA -0.964 60.300 61.300 -0.059 0.000 1.144 152 I CB 1.653 39.600 38.000 -0.088 0.000 1.314 152 I HN 0.616 nan 8.210 nan 0.000 0.445 153 L N 8.794 129.840 121.223 -0.295 0.000 2.315 153 L HA 0.469 4.803 4.340 -0.011 0.000 0.283 153 L C -0.862 175.742 176.870 -0.444 0.000 1.089 153 L CA 0.726 55.251 54.840 -0.524 0.000 0.833 153 L CB 0.380 41.822 42.059 -1.028 0.000 1.170 153 L HN 0.672 nan 8.230 nan 0.000 0.442 154 M N 3.364 122.646 119.600 -0.530 0.000 2.719 154 M HA 0.482 4.955 4.480 -0.011 0.000 0.291 154 M C -1.184 174.828 176.300 -0.479 0.000 1.264 154 M CA -0.813 54.257 55.300 -0.382 0.000 0.811 154 M CB 2.251 34.582 32.600 -0.449 0.000 1.756 154 M HN 0.550 nan 8.290 nan 0.000 0.464 155 H N -1.048 117.943 119.070 -0.132 0.000 2.731 155 H HA 0.201 4.750 4.556 -0.010 0.000 0.368 155 H C -0.444 174.863 175.328 -0.034 0.000 1.168 155 H CA -0.539 55.418 56.048 -0.152 0.000 1.181 155 H CB 1.349 30.812 29.762 -0.498 0.000 1.743 155 H HN 0.741 nan 8.280 nan 0.000 0.547 156 D N 0.633 121.102 120.400 0.116 0.000 2.219 156 D HA -0.127 4.506 4.640 -0.011 0.000 0.205 156 D C 1.219 177.553 176.300 0.056 0.000 0.970 156 D CA 1.159 55.209 54.000 0.084 0.000 0.851 156 D CB 0.215 41.102 40.800 0.145 0.000 0.943 156 D HN 0.688 nan 8.370 nan 0.000 0.488 157 W N -0.116 121.242 121.300 0.096 0.000 2.683 157 W HA 0.313 4.966 4.660 -0.011 0.000 0.267 157 W C -1.751 174.789 176.519 0.036 0.000 1.243 157 W CA -0.572 56.794 57.345 0.035 0.000 1.380 157 W CB -1.921 27.545 29.460 0.011 0.000 1.063 157 W HN -0.091 nan 8.180 nan 0.000 0.599 158 P HA 0.147 nan 4.420 nan 0.000 0.267 158 P C 0.986 178.278 177.300 -0.015 0.000 1.205 158 P CA 0.941 63.933 63.100 -0.181 0.000 0.765 158 P CB 1.410 32.804 31.700 -0.509 0.000 0.828 159 A N 3.819 126.678 122.820 0.064 0.000 1.940 159 A HA -0.225 4.088 4.320 -0.011 0.000 0.219 159 A C 1.808 179.393 177.584 0.001 0.000 1.176 159 A CA 1.626 53.683 52.037 0.034 0.000 0.631 159 A CB -0.925 18.103 19.000 0.048 0.000 0.814 159 A HN 0.489 nan 8.150 nan 0.000 0.446 160 N N -0.319 118.373 118.700 -0.013 0.000 2.331 160 N HA -0.073 4.660 4.740 -0.011 0.000 0.180 160 N C 1.605 177.101 175.510 -0.024 0.000 1.019 160 N CA 1.661 54.698 53.050 -0.023 0.000 0.881 160 N CB -0.703 37.764 38.487 -0.034 0.000 0.972 160 N HN 0.500 nan 8.380 nan 0.000 0.435 161 T N 1.493 116.026 114.554 -0.034 0.000 2.737 161 T HA -0.076 4.268 4.350 -0.011 0.000 0.265 161 T C 1.955 176.664 174.700 0.014 0.000 1.038 161 T CA 0.533 62.637 62.100 0.006 0.000 1.144 161 T CB -0.345 68.533 68.868 0.017 0.000 0.866 161 T HN 0.091 nan 8.240 nan 0.000 0.434 162 L N 1.613 122.825 121.223 -0.018 0.000 2.042 162 L HA 0.012 4.345 4.340 -0.011 0.000 0.210 162 L C 2.563 179.423 176.870 -0.017 0.000 1.076 162 L CA 1.957 56.778 54.840 -0.033 0.000 0.749 162 L CB -0.951 41.086 42.059 -0.037 0.000 0.893 162 L HN 0.232 nan 8.230 nan 0.000 0.432 163 A N -0.747 122.067 122.820 -0.010 0.000 2.015 163 A HA -0.001 4.313 4.320 -0.011 0.000 0.219 163 A C 2.362 179.944 177.584 -0.002 0.000 1.163 163 A CA 1.410 53.443 52.037 -0.007 0.000 0.646 163 A CB -0.973 18.023 19.000 -0.007 0.000 0.806 163 A HN 0.571 nan 8.150 nan 0.000 0.448 164 A N -0.194 122.628 122.820 0.004 0.000 2.119 164 A HA 0.094 4.408 4.320 -0.011 0.000 0.216 164 A C 1.840 179.437 177.584 0.023 0.000 1.152 164 A CA 0.977 53.022 52.037 0.012 0.000 0.708 164 A CB -0.398 18.611 19.000 0.015 0.000 0.805 164 A HN 0.386 nan 8.150 nan 0.000 0.460 165 I N 0.605 121.190 120.570 0.025 0.000 2.118 165 I HA -0.177 3.986 4.170 -0.011 0.000 0.241 165 I C -0.385 175.746 176.117 0.024 0.000 1.070 165 I CA 1.530 62.850 61.300 0.034 0.000 1.327 165 I CB -2.446 35.562 38.000 0.013 0.000 1.034 165 I HN 0.171 nan 8.210 nan 0.000 0.405 166 P HA -0.133 nan 4.420 nan 0.000 0.215 166 P C 1.794 179.100 177.300 0.010 0.000 1.153 166 P CA 1.612 64.717 63.100 0.008 0.000 0.853 166 P CB -0.158 31.543 31.700 0.001 0.000 0.788 167 R N -0.923 119.582 120.500 0.009 0.000 2.148 167 R HA -0.006 4.327 4.340 -0.011 0.000 0.227 167 R C 2.354 178.661 176.300 0.011 0.000 1.103 167 R CA 0.883 56.987 56.100 0.007 0.000 0.983 167 R CB -0.781 29.521 30.300 0.003 0.000 0.874 167 R HN 0.239 nan 8.270 nan 0.000 0.451 168 I N 0.443 121.025 120.570 0.020 0.000 2.179 168 I HA -0.284 3.880 4.170 -0.011 0.000 0.242 168 I C 2.570 178.703 176.117 0.027 0.000 1.088 168 I CA 1.327 62.644 61.300 0.027 0.000 1.357 168 I CB -0.419 37.610 38.000 0.048 0.000 1.051 168 I HN 0.196 nan 8.210 nan 0.000 0.409 169 A N 0.195 123.032 122.820 0.029 0.000 1.908 169 A HA -0.281 4.032 4.320 -0.011 0.000 0.218 169 A C 2.239 179.831 177.584 0.014 0.000 1.181 169 A CA 1.747 53.799 52.037 0.025 0.000 0.627 169 A CB -0.681 18.333 19.000 0.023 0.000 0.818 169 A HN 0.483 nan 8.150 nan 0.000 0.445 170 Q N -1.018 118.788 119.800 0.010 0.000 2.084 170 Q HA -0.129 4.205 4.340 -0.011 0.000 0.202 170 Q C 2.240 178.240 176.000 0.001 0.000 0.978 170 Q CA 1.985 57.791 55.803 0.004 0.000 0.844 170 Q CB -0.436 28.303 28.738 0.002 0.000 0.898 170 Q HN 0.681 nan 8.270 nan 0.000 0.426 171 T N 1.456 116.012 114.554 0.003 0.000 2.684 171 T HA -0.136 4.207 4.350 -0.011 0.000 0.267 171 T C 1.864 176.562 174.700 -0.002 0.000 1.036 171 T CA 1.033 63.134 62.100 0.000 0.000 1.148 171 T CB -0.258 68.612 68.868 0.002 0.000 0.863 171 T HN 0.169 nan 8.240 nan 0.000 0.436 172 L N 0.681 121.904 121.223 0.001 0.000 2.017 172 L HA -0.090 4.244 4.340 -0.011 0.000 0.208 172 L C 3.103 179.964 176.870 -0.016 0.000 1.073 172 L CA 1.295 56.132 54.840 -0.006 0.000 0.745 172 L CB -0.760 41.302 42.059 0.005 0.000 0.894 172 L HN 0.250 nan 8.230 nan 0.000 0.432 173 A N 0.474 123.288 122.820 -0.010 0.000 1.908 173 A HA -0.157 4.157 4.320 -0.011 0.000 0.218 173 A C 2.397 179.972 177.584 -0.016 0.000 1.181 173 A CA 1.774 53.802 52.037 -0.014 0.000 0.627 173 A CB -1.362 17.635 19.000 -0.006 0.000 0.818 173 A HN 0.457 nan 8.150 nan 0.000 0.445 174 G N -0.693 108.100 108.800 -0.012 0.000 2.462 174 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.220 174 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.220 174 G C 1.513 176.404 174.900 -0.015 0.000 1.121 174 G CA 1.154 46.247 45.100 -0.011 0.000 0.758 174 G HN 0.589 nan 8.290 nan 0.000 0.559 175 K N -0.384 120.004 120.400 -0.020 0.000 2.358 175 K HA 0.289 4.602 4.320 -0.011 0.000 0.197 175 K C 1.417 177.995 176.600 -0.036 0.000 1.025 175 K CA 0.307 56.580 56.287 -0.023 0.000 1.104 175 K CB 0.524 33.012 32.500 -0.021 0.000 0.855 175 K HN 0.249 nan 8.250 nan 0.000 0.531 176 G N 2.056 110.831 108.800 -0.042 0.000 2.249 176 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.273 176 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.273 176 G C -0.162 174.676 174.900 -0.103 0.000 1.036 176 G CA 0.198 45.260 45.100 -0.062 0.000 0.824 176 G HN 0.165 nan 8.290 nan 0.000 0.504 177 L N -1.098 120.067 121.223 -0.096 0.000 2.334 177 L HA 0.744 5.078 4.340 -0.011 0.000 0.273 177 L C 0.627 177.416 176.870 -0.135 0.000 1.013 177 L CA -1.133 53.624 54.840 -0.139 0.000 0.816 177 L CB 2.038 44.051 42.059 -0.077 0.000 1.278 177 L HN 0.301 nan 8.230 nan 0.000 0.431 178 C N 0.799 119.967 119.300 -0.220 0.000 2.667 178 C HA 0.681 5.134 4.460 -0.011 0.000 0.323 178 C C 0.399 175.452 174.990 0.105 0.000 1.214 178 C CA -0.617 58.351 59.018 -0.085 0.000 1.721 178 C CB 1.796 29.441 27.740 -0.159 0.000 2.275 178 C HN 0.878 nan 8.230 nan 0.000 0.491 179 S N 2.671 118.482 115.700 0.185 0.000 2.528 179 S HA 0.649 5.112 4.470 -0.011 0.000 0.277 179 S C 0.097 174.923 174.600 0.376 0.000 1.297 179 S CA 0.011 58.358 58.200 0.245 0.000 1.052 179 S CB 1.012 64.338 63.200 0.210 0.000 0.917 179 S HN 1.344 nan 8.310 nan 0.000 0.492 180 G N 1.545 110.539 108.800 0.324 0.000 3.042 180 G HA2 0.615 4.568 3.960 -0.011 0.000 0.278 180 G HA3 0.615 4.568 3.960 -0.011 0.000 0.278 180 G C -0.970 173.901 174.900 -0.048 0.000 1.371 180 G CA -1.219 43.987 45.100 0.178 0.000 1.009 180 G HN 0.782 nan 8.290 nan 0.000 0.523 181 M N -0.123 119.197 119.600 -0.467 0.000 2.283 181 M HA 0.550 5.024 4.480 -0.011 0.000 0.314 181 M C -0.797 175.216 176.300 -0.478 0.000 1.153 181 M CA -0.538 54.166 55.300 -0.993 0.000 1.084 181 M CB 1.068 32.960 32.600 -1.180 0.000 1.468 181 M HN 0.281 nan 8.290 nan 0.000 0.474 182 I N 1.838 122.156 120.570 -0.420 0.000 2.321 182 I HA 0.153 4.317 4.170 -0.011 0.000 0.291 182 I C 0.065 176.064 176.117 -0.196 0.000 0.998 182 I CA -0.384 60.798 61.300 -0.196 0.000 1.227 182 I CB 1.649 39.618 38.000 -0.052 0.000 1.368 182 I HN 0.609 nan 8.210 nan 0.000 0.466 183 S N 7.837 123.452 115.700 -0.142 0.000 2.516 183 S HA 0.168 4.631 4.470 -0.011 0.000 0.282 183 S C -1.531 173.029 174.600 -0.067 0.000 1.286 183 S CA -1.002 57.129 58.200 -0.115 0.000 1.066 183 S CB 0.716 63.866 63.200 -0.084 0.000 0.884 183 S HN 0.371 nan 8.310 nan 0.000 0.491 184 P HA -0.081 nan 4.420 nan 0.000 0.226 184 P C 1.285 178.578 177.300 -0.010 0.000 1.153 184 P CA 0.641 63.729 63.100 -0.020 0.000 0.777 184 P CB 0.124 31.813 31.700 -0.018 0.000 0.794 185 Q N -0.110 119.677 119.800 -0.023 0.000 2.062 185 Q HA -0.091 4.242 4.340 -0.011 0.000 0.196 185 Q C 1.637 177.629 176.000 -0.012 0.000 0.967 185 Q CA 2.293 58.087 55.803 -0.016 0.000 0.832 185 Q CB -0.242 28.482 28.738 -0.022 0.000 0.899 185 Q HN 0.266 nan 8.270 nan 0.000 0.442 186 T N -4.916 109.627 114.554 -0.018 0.000 2.990 186 T HA 0.298 4.641 4.350 -0.011 0.000 0.250 186 T C 1.227 175.921 174.700 -0.011 0.000 1.041 186 T CA 0.679 62.770 62.100 -0.014 0.000 1.010 186 T CB 0.661 69.518 68.868 -0.018 0.000 1.003 186 T HN 0.506 nan 8.240 nan 0.000 0.499 187 G N 2.161 110.956 108.800 -0.009 0.000 2.155 187 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.257 187 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.257 187 G C 0.094 174.992 174.900 -0.003 0.000 0.983 187 G CA 0.046 45.147 45.100 0.002 0.000 0.676 187 G HN 0.643 nan 8.290 nan 0.000 0.528 188 R N -0.108 120.383 120.500 -0.015 0.000 2.787 188 R HA 0.785 5.119 4.340 -0.011 0.000 0.271 188 R C 0.459 176.744 176.300 -0.025 0.000 0.993 188 R CA -0.185 55.910 56.100 -0.009 0.000 0.993 188 R CB 1.024 31.322 30.300 -0.003 0.000 1.155 188 R HN 0.636 nan 8.270 nan 0.000 0.486 189 A N 1.368 124.186 122.820 -0.003 0.000 2.440 189 A HA 0.451 4.764 4.320 -0.011 0.000 0.251 189 A C 0.323 177.896 177.584 -0.018 0.000 1.089 189 A CA -0.327 51.704 52.037 -0.010 0.000 0.779 189 A CB 0.140 19.173 19.000 0.055 0.000 1.022 189 A HN 0.539 nan 8.150 nan 0.000 0.492 190 V N -1.093 118.743 119.914 -0.129 0.000 3.160 190 V HA 0.895 5.008 4.120 -0.011 0.000 0.310 190 V C 0.343 176.094 176.094 -0.571 0.000 1.181 190 V CA -0.785 61.377 62.300 -0.229 0.000 1.047 190 V CB 0.949 32.658 31.823 -0.191 0.000 1.068 190 V HN 1.851 nan 8.190 nan 0.000 0.441 191 A N 2.097 124.396 122.820 -0.867 0.000 2.567 191 A HA 0.554 4.867 4.320 -0.011 0.000 0.240 191 A C -1.886 175.403 177.584 -0.492 0.000 1.053 191 A CA -0.284 51.089 52.037 -1.108 0.000 0.755 191 A CB -1.090 17.531 19.000 -0.632 0.000 0.978 191 A HN 0.846 nan 8.150 nan 0.000 0.507 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 192 P CB 0.000 31.852 31.700 0.253 0.000 0.726