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 1kc5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPKS MSMSVGEKVT LSCKASENVD TYVSWYQQRP EQPPALLIYG DATA SEQUENCE ASNRYTGVPD RFTGSGSATD FTLTISSVQA EDLADYHCGQ SYSYPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVA NSWTAQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPVVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 2 I N 1.328 121.908 120.570 0.016 0.000 3.352 2 I HA 0.089 4.275 4.170 0.026 0.000 0.344 2 I C -1.026 175.096 176.117 0.009 0.000 1.229 2 I CA 0.238 61.555 61.300 0.029 0.000 1.458 2 I CB -0.128 37.908 38.000 0.060 0.000 1.321 2 I HN 0.141 nan 8.210 nan 0.000 0.494 3 V N 7.922 127.846 119.914 0.017 0.000 2.498 3 V HA 0.294 4.429 4.120 0.026 0.000 0.279 3 V C 0.460 176.564 176.094 0.017 0.000 1.048 3 V CA -0.466 61.842 62.300 0.013 0.000 0.967 3 V CB 1.008 32.843 31.823 0.019 0.000 0.988 3 V HN 0.636 nan 8.190 nan 0.000 0.473 4 L N 4.922 126.149 121.223 0.007 0.000 2.294 4 L HA 0.437 4.793 4.340 0.026 0.000 0.283 4 L C 0.248 177.130 176.870 0.021 0.000 1.015 4 L CA 0.021 54.863 54.840 0.004 0.000 0.831 4 L CB 1.529 43.563 42.059 -0.041 0.000 1.217 4 L HN 0.601 nan 8.230 nan 0.000 0.420 5 T N 2.572 117.147 114.554 0.036 0.000 2.799 5 T HA 0.330 4.695 4.350 0.026 0.000 0.286 5 T C -0.242 174.492 174.700 0.056 0.000 0.973 5 T CA -0.450 61.677 62.100 0.045 0.000 1.035 5 T CB 1.224 70.121 68.868 0.047 0.000 0.932 5 T HN 0.453 nan 8.240 nan 0.000 0.469 6 Q N 1.827 121.663 119.800 0.059 0.000 2.394 6 Q HA 0.290 4.645 4.340 0.026 0.000 0.259 6 Q C 1.006 177.057 176.000 0.085 0.000 1.021 6 Q CA -0.361 55.494 55.803 0.087 0.000 0.805 6 Q CB 1.538 30.326 28.738 0.083 0.000 1.226 6 Q HN 0.758 nan 8.270 nan 0.000 0.476 7 S N 3.773 119.530 115.700 0.095 0.000 2.378 7 S HA -0.047 4.438 4.470 0.026 0.000 0.221 7 S C -1.359 173.279 174.600 0.063 0.000 1.037 7 S CA 0.842 59.085 58.200 0.072 0.000 1.069 7 S CB -0.537 62.706 63.200 0.072 0.000 1.006 7 S HN 0.494 nan 8.310 nan 0.000 0.423 8 P HA 0.196 nan 4.420 nan 0.000 0.264 8 P C 0.273 177.608 177.300 0.059 0.000 1.229 8 P CA -0.105 63.030 63.100 0.059 0.000 0.780 8 P CB 0.692 32.430 31.700 0.062 0.000 0.808 9 K N 2.123 122.546 120.400 0.038 0.000 1.995 9 K HA 0.040 4.375 4.320 0.026 0.000 0.207 9 K C 0.479 177.098 176.600 0.032 0.000 1.041 9 K CA 1.257 57.561 56.287 0.028 0.000 0.942 9 K CB -0.244 32.261 32.500 0.008 0.000 0.731 9 K HN 0.522 nan 8.250 nan 0.000 0.439 10 S N 0.445 116.160 115.700 0.024 0.000 2.707 10 S HA 0.478 4.963 4.470 0.026 0.000 0.312 10 S C -0.307 174.319 174.600 0.043 0.000 1.116 10 S CA -0.839 57.382 58.200 0.035 0.000 1.078 10 S CB 1.424 64.630 63.200 0.011 0.000 0.997 10 S HN 0.216 nan 8.310 nan 0.000 0.477 11 M N 3.547 123.183 119.600 0.060 0.000 2.149 11 M HA 0.438 4.934 4.480 0.026 0.000 0.342 11 M C -1.136 175.207 176.300 0.071 0.000 1.068 11 M CA -0.166 55.165 55.300 0.051 0.000 0.991 11 M CB 1.136 33.755 32.600 0.033 0.000 1.596 11 M HN 0.706 nan 8.290 nan 0.000 0.439 12 S N 6.844 122.590 115.700 0.076 0.000 2.433 12 S HA 0.771 5.256 4.470 0.026 0.000 0.310 12 S C -0.691 173.956 174.600 0.079 0.000 1.097 12 S CA -0.867 57.399 58.200 0.109 0.000 1.103 12 S CB 1.018 64.313 63.200 0.158 0.000 0.992 12 S HN 0.738 nan 8.310 nan 0.000 0.469 13 M N 0.106 119.744 119.600 0.063 0.000 2.755 13 M HA 0.697 5.192 4.480 0.026 0.000 0.273 13 M C -0.696 175.616 176.300 0.020 0.000 1.278 13 M CA -0.788 54.532 55.300 0.033 0.000 0.819 13 M CB 0.355 32.959 32.600 0.007 0.000 1.694 13 M HN 0.178 nan 8.290 nan 0.000 0.460 14 S N 0.061 115.763 115.700 0.003 0.000 2.672 14 S HA 0.722 5.208 4.470 0.026 0.000 0.276 14 S C -0.375 174.216 174.600 -0.015 0.000 1.207 14 S CA -0.920 57.275 58.200 -0.007 0.000 1.002 14 S CB 1.380 64.574 63.200 -0.010 0.000 0.998 14 S HN 0.583 nan 8.310 nan 0.000 0.542 15 V N 1.846 121.750 119.914 -0.017 0.000 2.572 15 V HA 0.437 4.572 4.120 0.026 0.000 0.291 15 V C 1.231 177.309 176.094 -0.028 0.000 1.039 15 V CA 1.313 63.601 62.300 -0.020 0.000 1.055 15 V CB 0.093 31.907 31.823 -0.016 0.000 0.969 15 V HN 1.270 nan 8.190 nan 0.000 0.482 16 G N 3.329 112.106 108.800 -0.039 0.000 2.132 16 G HA2 -0.186 3.789 3.960 0.026 0.000 0.228 16 G HA3 -0.186 3.789 3.960 0.026 0.000 0.228 16 G C 0.198 175.069 174.900 -0.049 0.000 1.000 16 G CA 0.388 45.462 45.100 -0.045 0.000 0.693 16 G HN 0.668 nan 8.290 nan 0.000 0.515 17 E N 0.093 120.260 120.200 -0.054 0.000 3.363 17 E HA 0.715 5.080 4.350 0.026 0.000 0.481 17 E C 0.746 177.301 176.600 -0.074 0.000 0.318 17 E CA 0.361 56.728 56.400 -0.054 0.000 2.823 17 E CB 0.394 30.067 29.700 -0.044 0.000 2.283 17 E HN 0.801 nan 8.360 nan 0.000 0.441 18 K N 0.478 120.831 120.400 -0.079 0.000 2.670 18 K HA 0.394 4.729 4.320 0.026 0.000 0.274 18 K C -1.021 175.518 176.600 -0.102 0.000 1.068 18 K CA -0.229 55.999 56.287 -0.098 0.000 0.967 18 K CB 0.457 32.910 32.500 -0.080 0.000 1.297 18 K HN 0.392 nan 8.250 nan 0.000 0.477 19 V N -0.984 118.847 119.914 -0.139 0.000 2.459 19 V HA 0.902 5.037 4.120 0.026 0.000 0.295 19 V C -0.221 175.772 176.094 -0.168 0.000 1.029 19 V CA -0.522 61.694 62.300 -0.139 0.000 0.874 19 V CB 1.492 33.221 31.823 -0.155 0.000 0.985 19 V HN 0.667 nan 8.190 nan 0.000 0.438 20 T N 6.642 121.120 114.554 -0.128 0.000 2.833 20 T HA 0.668 5.034 4.350 0.026 0.000 0.297 20 T C -0.528 174.113 174.700 -0.099 0.000 1.015 20 T CA -0.213 61.808 62.100 -0.130 0.000 0.963 20 T CB 0.967 69.784 68.868 -0.085 0.000 0.955 20 T HN 0.561 nan 8.240 nan 0.000 0.449 21 L N 2.575 123.708 121.223 -0.150 0.000 2.334 21 L HA 0.641 4.996 4.340 0.026 0.000 0.277 21 L C 0.643 177.584 176.870 0.118 0.000 1.075 21 L CA -0.102 54.719 54.840 -0.033 0.000 0.804 21 L CB 1.662 43.675 42.059 -0.077 0.000 1.174 21 L HN 0.588 nan 8.230 nan 0.000 0.438 22 S N 1.751 117.590 115.700 0.231 0.000 2.509 22 S HA 0.672 5.157 4.470 0.026 0.000 0.297 22 S C -1.016 173.810 174.600 0.376 0.000 1.118 22 S CA -0.565 57.810 58.200 0.291 0.000 1.074 22 S CB 1.152 64.449 63.200 0.161 0.000 1.038 22 S HN 0.756 nan 8.310 nan 0.000 0.498 23 C N 5.518 125.050 119.300 0.387 0.000 2.446 23 C HA 0.686 5.162 4.460 0.026 0.000 0.329 23 C C -0.986 174.157 174.990 0.255 0.000 1.166 23 C CA -0.584 58.566 59.018 0.220 0.000 1.341 23 C CB -0.070 27.660 27.740 -0.018 0.000 1.970 23 C HN 1.019 nan 8.230 nan 0.000 0.452 24 K N 3.767 124.266 120.400 0.165 0.000 2.267 24 K HA 0.859 5.195 4.320 0.026 0.000 0.246 24 K C -0.435 176.246 176.600 0.135 0.000 0.954 24 K CA -0.359 56.029 56.287 0.170 0.000 0.824 24 K CB 2.139 34.703 32.500 0.108 0.000 1.167 24 K HN 0.775 nan 8.250 nan 0.000 0.431 25 A N 0.644 123.559 122.820 0.157 0.000 2.350 25 A HA 0.457 4.792 4.320 0.026 0.000 0.318 25 A C 0.448 178.083 177.584 0.084 0.000 1.132 25 A CA -0.590 51.516 52.037 0.115 0.000 0.811 25 A CB 1.356 20.452 19.000 0.160 0.000 1.313 25 A HN 0.674 nan 8.150 nan 0.000 0.454 26 S N -0.156 115.584 115.700 0.067 0.000 2.362 26 S HA 0.038 4.524 4.470 0.026 0.000 0.221 26 S C 0.557 175.195 174.600 0.062 0.000 1.032 26 S CA 1.178 59.411 58.200 0.055 0.000 0.973 26 S CB -0.174 63.053 63.200 0.046 0.000 0.849 26 S HN 0.777 nan 8.310 nan 0.000 0.465 27 E N 0.884 121.131 120.200 0.079 0.000 2.355 27 E HA 0.303 4.668 4.350 0.026 0.000 0.261 27 E C -0.801 175.857 176.600 0.098 0.000 0.943 27 E CA -0.993 55.459 56.400 0.087 0.000 0.806 27 E CB 0.498 30.261 29.700 0.105 0.000 1.286 27 E HN 0.016 nan 8.360 nan 0.000 0.424 28 N N 1.162 119.911 118.700 0.082 0.000 2.412 28 N HA -0.024 4.732 4.740 0.026 0.000 0.254 28 N C 0.099 175.590 175.510 -0.031 0.000 1.232 28 N CA 0.324 53.392 53.050 0.029 0.000 0.880 28 N CB 0.956 39.446 38.487 0.005 0.000 1.076 28 N HN 0.435 nan 8.380 nan 0.000 0.458 29 V N -0.543 119.312 119.914 -0.099 0.000 3.199 29 V HA 0.240 4.375 4.120 0.026 0.000 0.331 29 V C 0.789 176.699 176.094 -0.306 0.000 1.446 29 V CA -0.443 61.713 62.300 -0.240 0.000 1.120 29 V CB -0.375 31.474 31.823 0.044 0.000 1.051 29 V HN 0.740 nan 8.190 nan 0.000 0.495 30 D N 2.520 122.752 120.400 -0.280 0.000 3.608 30 D HA -0.279 4.377 4.640 0.026 0.000 0.152 30 D C 1.065 177.354 176.300 -0.017 0.000 0.971 30 D CA 3.311 57.213 54.000 -0.165 0.000 1.072 30 D CB -0.985 39.691 40.800 -0.208 0.000 0.507 30 D HN 0.795 nan 8.370 nan 0.000 0.520 31 T N -1.614 112.818 114.554 -0.203 0.000 3.248 31 T HA 0.339 4.704 4.350 0.026 0.000 0.271 31 T C 0.611 175.086 174.700 -0.374 0.000 1.005 31 T CA -0.312 61.689 62.100 -0.164 0.000 0.902 31 T CB -0.644 68.094 68.868 -0.216 0.000 1.102 31 T HN 0.339 nan 8.240 nan 0.000 0.548 32 Y N 1.516 121.794 120.300 -0.036 0.000 2.960 32 Y HA 0.488 5.052 4.550 0.024 0.000 0.393 32 Y C 0.051 175.844 175.900 -0.178 0.000 1.118 32 Y CA -0.822 57.248 58.100 -0.050 0.000 1.850 32 Y CB -0.029 38.451 38.460 0.033 0.000 1.827 32 Y HN 0.131 nan 8.280 nan 0.000 0.463 33 V N 0.469 120.239 119.914 -0.240 0.000 2.495 33 V HA 0.431 4.566 4.120 0.026 0.000 0.298 33 V C -0.134 175.824 176.094 -0.227 0.000 1.031 33 V CA -0.680 61.368 62.300 -0.420 0.000 0.871 33 V CB 1.848 33.058 31.823 -1.022 0.000 0.988 33 V HN 0.276 nan 8.190 nan 0.000 0.432 34 S N 2.905 118.462 115.700 -0.238 0.000 2.568 34 S HA 0.709 5.194 4.470 0.026 0.000 0.302 34 S C -1.462 172.879 174.600 -0.432 0.000 1.082 34 S CA -0.624 57.439 58.200 -0.230 0.000 1.009 34 S CB 1.577 64.614 63.200 -0.272 0.000 1.069 34 S HN 0.629 nan 8.310 nan 0.000 0.500 35 W N 1.389 122.461 121.300 -0.380 0.000 2.656 35 W HA 0.619 5.291 4.660 0.021 0.000 0.327 35 W C -1.305 174.988 176.519 -0.377 0.000 1.041 35 W CA -0.485 56.736 57.345 -0.206 0.000 1.229 35 W CB 0.850 30.321 29.460 0.018 0.000 1.397 35 W HN 0.567 nan 8.180 nan 0.000 0.479 36 Y N 1.156 121.671 120.300 0.358 0.000 2.485 36 Y HA 0.436 4.997 4.550 0.018 0.000 0.345 36 Y C 0.107 176.100 175.900 0.156 0.000 0.998 36 Y CA -1.435 56.778 58.100 0.188 0.000 1.059 36 Y CB 1.754 40.260 38.460 0.077 0.000 1.234 36 Y HN 0.318 nan 8.280 nan 0.000 0.461 37 Q N 2.174 122.054 119.800 0.134 0.000 2.266 37 Q HA 0.428 4.783 4.340 0.026 0.000 0.261 37 Q C -1.365 174.582 176.000 -0.088 0.000 0.985 37 Q CA -0.938 54.761 55.803 -0.173 0.000 0.873 37 Q CB 1.843 30.457 28.738 -0.206 0.000 1.306 37 Q HN 0.822 nan 8.270 nan 0.000 0.447 38 Q N 3.379 123.092 119.800 -0.146 0.000 2.878 38 Q HA 0.285 4.641 4.340 0.026 0.000 0.232 38 Q C -1.403 174.565 176.000 -0.053 0.000 0.893 38 Q CA -0.340 55.428 55.803 -0.059 0.000 0.742 38 Q CB 1.126 29.861 28.738 -0.006 0.000 1.354 38 Q HN 0.618 nan 8.270 nan 0.000 0.466 39 R N 2.932 123.407 120.500 -0.043 0.000 2.643 39 R HA 0.244 4.599 4.340 0.026 0.000 0.270 39 R C -2.210 174.087 176.300 -0.004 0.000 1.061 39 R CA -1.249 54.842 56.100 -0.014 0.000 1.107 39 R CB 0.449 30.749 30.300 0.000 0.000 0.999 39 R HN 0.380 nan 8.270 nan 0.000 0.460 40 P HA -0.128 nan 4.420 nan 0.000 0.263 40 P C -0.844 176.458 177.300 0.003 0.000 1.175 40 P CA 0.874 63.981 63.100 0.012 0.000 0.761 40 P CB 0.323 32.036 31.700 0.022 0.000 0.794 41 E N -0.931 119.269 120.200 -0.001 0.000 2.722 41 E HA -0.288 4.077 4.350 0.026 0.000 0.265 41 E C -0.043 176.548 176.600 -0.015 0.000 1.081 41 E CA 0.731 57.127 56.400 -0.007 0.000 0.781 41 E CB -0.995 28.704 29.700 -0.001 0.000 1.372 41 E HN 0.547 nan 8.360 nan 0.000 0.423 42 Q N -0.323 119.464 119.800 -0.021 0.000 2.423 42 Q HA 0.424 4.779 4.340 0.026 0.000 0.278 42 Q C -2.487 173.484 176.000 -0.048 0.000 1.097 42 Q CA -1.956 53.831 55.803 -0.027 0.000 0.809 42 Q CB 2.684 31.411 28.738 -0.018 0.000 1.391 42 Q HN -0.050 nan 8.270 nan 0.000 0.428 43 P HA 0.332 nan 4.420 nan 0.000 0.279 43 P C -2.640 174.605 177.300 -0.091 0.000 1.252 43 P CA -1.606 61.441 63.100 -0.088 0.000 0.811 43 P CB 0.128 31.780 31.700 -0.078 0.000 1.035 44 P HA 0.258 nan 4.420 nan 0.000 0.269 44 P C -0.817 176.466 177.300 -0.028 0.000 1.209 44 P CA 0.284 63.315 63.100 -0.114 0.000 0.776 44 P CB 0.243 31.767 31.700 -0.294 0.000 0.876 45 A N 2.528 125.386 122.820 0.062 0.000 2.393 45 A HA 0.536 4.872 4.320 0.026 0.000 0.306 45 A C -1.008 176.656 177.584 0.135 0.000 1.050 45 A CA -0.737 51.344 52.037 0.073 0.000 0.724 45 A CB 0.722 19.750 19.000 0.047 0.000 1.248 45 A HN 0.524 nan 8.150 nan 0.000 0.424 46 L N 1.860 123.097 121.223 0.023 0.000 2.490 46 L HA 0.265 4.620 4.340 0.026 0.000 0.274 46 L C 0.466 177.301 176.870 -0.058 0.000 1.201 46 L CA 0.399 55.157 54.840 -0.137 0.000 0.869 46 L CB 0.740 42.441 42.059 -0.598 0.000 1.123 46 L HN 0.801 nan 8.230 nan 0.000 0.484 47 L N 5.098 126.302 121.223 -0.032 0.000 2.675 47 L HA 0.450 4.805 4.340 0.026 0.000 0.178 47 L C -0.187 176.744 176.870 0.103 0.000 1.135 47 L CA 0.584 55.435 54.840 0.019 0.000 0.855 47 L CB 0.347 42.392 42.059 -0.024 0.000 1.235 47 L HN 0.423 nan 8.230 nan 0.000 0.499 48 I N 0.209 120.845 120.570 0.111 0.000 2.498 48 I HA 0.309 4.494 4.170 0.026 0.000 0.290 48 I C -1.040 175.175 176.117 0.163 0.000 1.032 48 I CA -0.655 60.731 61.300 0.144 0.000 1.073 48 I CB 1.446 39.545 38.000 0.166 0.000 1.251 48 I HN 0.209 nan 8.210 nan 0.000 0.426 49 Y N 1.481 121.815 120.300 0.056 0.000 2.634 49 Y HA 0.754 5.320 4.550 0.026 0.000 0.340 49 Y C 0.810 176.739 175.900 0.048 0.000 1.058 49 Y CA -1.298 56.817 58.100 0.025 0.000 1.081 49 Y CB 1.147 39.624 38.460 0.027 0.000 1.295 49 Y HN 0.754 nan 8.280 nan 0.000 0.487 50 G N 0.532 109.396 108.800 0.106 0.000 2.283 50 G HA2 0.041 4.016 3.960 0.026 0.000 0.280 50 G HA3 0.041 4.016 3.960 0.026 0.000 0.280 50 G C 0.956 175.801 174.900 -0.091 0.000 1.029 50 G CA 1.632 46.697 45.100 -0.057 0.000 0.840 50 G HN 2.345 nan 8.290 nan 0.000 0.505 51 A N -2.658 120.153 122.820 -0.015 0.000 1.693 51 A HA -0.211 4.124 4.320 0.026 0.000 0.227 51 A C 2.593 180.242 177.584 0.109 0.000 0.457 51 A CA 3.447 55.553 52.037 0.114 0.000 1.106 51 A CB -1.848 17.272 19.000 0.200 0.000 1.453 51 A HN 2.346 nan 8.150 nan 0.000 0.714 52 S N -0.438 115.255 115.700 -0.012 0.000 2.691 52 S HA 0.177 4.662 4.470 0.026 0.000 0.241 52 S C 0.509 175.030 174.600 -0.130 0.000 1.077 52 S CA 0.413 58.588 58.200 -0.041 0.000 0.900 52 S CB -0.463 62.715 63.200 -0.036 0.000 0.805 52 S HN 0.776 nan 8.310 nan 0.000 0.529 53 N N 3.229 121.764 118.700 -0.275 0.000 2.131 53 N HA -0.058 4.698 4.740 0.026 0.000 0.276 53 N C -0.215 175.076 175.510 -0.364 0.000 1.295 53 N CA 0.549 53.337 53.050 -0.437 0.000 0.818 53 N CB 0.048 37.968 38.487 -0.945 0.000 1.049 53 N HN 0.475 nan 8.380 nan 0.000 0.484 54 R N 2.486 122.911 120.500 -0.125 0.000 2.265 54 R HA 0.089 4.444 4.340 0.026 0.000 0.314 54 R C -0.577 175.830 176.300 0.177 0.000 1.053 54 R CA -0.595 55.523 56.100 0.029 0.000 0.931 54 R CB 0.319 30.643 30.300 0.041 0.000 1.024 54 R HN 0.459 nan 8.270 nan 0.000 0.457 55 Y N 3.359 123.760 120.300 0.169 0.000 2.497 55 Y HA -0.048 4.504 4.550 0.004 0.000 0.334 55 Y C 0.498 176.473 175.900 0.126 0.000 1.199 55 Y CA 0.688 58.944 58.100 0.260 0.000 1.425 55 Y CB 0.847 39.431 38.460 0.207 0.000 1.291 55 Y HN 0.654 nan 8.280 nan 0.000 0.562 56 T N 4.852 119.076 114.554 -0.550 0.000 2.709 56 T HA 0.257 4.623 4.350 0.026 0.000 0.269 56 T C 1.044 175.537 174.700 -0.345 0.000 1.008 56 T CA 1.634 63.461 62.100 -0.455 0.000 1.194 56 T CB -1.080 67.469 68.868 -0.531 0.000 0.986 56 T HN 1.365 nan 8.240 nan 0.000 0.508 57 G N 3.310 112.032 108.800 -0.130 0.000 2.238 57 G HA2 -0.205 3.770 3.960 0.026 0.000 0.217 57 G HA3 -0.205 3.770 3.960 0.026 0.000 0.217 57 G C 0.150 175.050 174.900 -0.000 0.000 0.996 57 G CA -0.163 44.905 45.100 -0.052 0.000 0.632 57 G HN 0.977 nan 8.290 nan 0.000 0.503 58 V N 4.798 124.717 119.914 0.009 0.000 2.446 58 V HA 0.331 4.467 4.120 0.026 0.000 0.276 58 V C -0.492 175.645 176.094 0.072 0.000 1.030 58 V CA -0.747 61.552 62.300 -0.001 0.000 1.033 58 V CB 0.855 32.667 31.823 -0.019 0.000 0.993 58 V HN 0.334 nan 8.190 nan 0.000 0.477 59 P HA 0.047 nan 4.420 nan 0.000 0.276 59 P C 0.220 177.660 177.300 0.233 0.000 1.264 59 P CA -0.130 63.086 63.100 0.194 0.000 0.815 59 P CB 0.911 32.761 31.700 0.249 0.000 1.121 60 D N -0.573 119.917 120.400 0.149 0.000 2.213 60 D HA -0.071 4.585 4.640 0.026 0.000 0.205 60 D C 1.778 178.118 176.300 0.066 0.000 0.961 60 D CA 0.887 54.946 54.000 0.099 0.000 0.853 60 D CB -0.384 40.441 40.800 0.041 0.000 0.967 60 D HN 0.482 nan 8.370 nan 0.000 0.496 61 R N 0.197 120.695 120.500 -0.003 0.000 2.421 61 R HA -0.041 4.314 4.340 0.026 0.000 0.208 61 R C -0.269 175.794 176.300 -0.394 0.000 1.103 61 R CA 0.405 56.380 56.100 -0.208 0.000 1.065 61 R CB -0.879 29.240 30.300 -0.302 0.000 0.839 61 R HN 0.065 nan 8.270 nan 0.000 0.480 62 F N 1.159 121.080 119.950 -0.049 0.000 2.449 62 F HA 0.343 4.891 4.527 0.035 0.000 0.342 62 F C 0.159 175.907 175.800 -0.086 0.000 1.127 62 F CA -0.688 57.266 58.000 -0.078 0.000 0.975 62 F CB 2.187 41.166 39.000 -0.035 0.000 1.146 62 F HN -0.050 nan 8.300 nan 0.000 0.444 63 T N -0.040 114.526 114.554 0.019 0.000 2.993 63 T HA 0.806 5.171 4.350 0.026 0.000 0.312 63 T C -0.506 174.145 174.700 -0.081 0.000 1.115 63 T CA -0.926 61.162 62.100 -0.021 0.000 1.027 63 T CB 1.597 70.441 68.868 -0.039 0.000 1.116 63 T HN 0.811 nan 8.240 nan 0.000 0.464 64 G N 0.766 109.536 108.800 -0.051 0.000 2.473 64 G HA2 0.797 4.773 3.960 0.026 0.000 0.321 64 G HA3 0.797 4.773 3.960 0.026 0.000 0.321 64 G C -0.699 174.225 174.900 0.040 0.000 1.200 64 G CA -0.543 44.537 45.100 -0.034 0.000 0.963 64 G HN 1.504 nan 8.290 nan 0.000 0.483 65 S N -1.442 114.324 115.700 0.109 0.000 2.643 65 S HA 0.933 5.419 4.470 0.026 0.000 0.270 65 S C -0.286 174.412 174.600 0.164 0.000 1.166 65 S CA -0.022 58.235 58.200 0.095 0.000 0.815 65 S CB 1.595 64.805 63.200 0.017 0.000 1.139 65 S HN 2.629 nan 8.310 nan 0.000 0.472 66 G N -0.300 108.501 108.800 0.002 0.000 2.453 66 G HA2 0.391 4.366 3.960 0.026 0.000 0.665 66 G HA3 0.391 4.366 3.960 0.026 0.000 0.665 66 G C -0.904 173.721 174.900 -0.457 0.000 1.411 66 G CA -0.219 44.679 45.100 -0.336 0.000 0.889 66 G HN 1.470 nan 8.290 nan 0.000 0.651 67 S N 0.101 115.388 115.700 -0.689 0.000 2.647 67 S HA 0.754 5.240 4.470 0.026 0.000 0.300 67 S C 0.707 175.060 174.600 -0.412 0.000 1.129 67 S CA 0.998 58.975 58.200 -0.371 0.000 1.029 67 S CB 0.902 63.989 63.200 -0.188 0.000 1.007 67 S HN 2.512 nan 8.310 nan 0.000 0.484 68 A N 3.471 126.254 122.820 -0.061 0.000 2.151 68 A HA -0.096 4.240 4.320 0.026 0.000 0.271 68 A C 1.088 178.678 177.584 0.010 0.000 1.348 68 A CA 1.936 54.032 52.037 0.099 0.000 0.763 68 A CB -1.917 17.072 19.000 -0.018 0.000 1.117 68 A HN 1.593 nan 8.150 nan 0.000 0.342 69 T N -1.979 112.592 114.554 0.028 0.000 5.442 69 T HA -0.059 4.307 4.350 0.026 0.000 0.270 69 T C -0.814 173.863 174.700 -0.037 0.000 2.203 69 T CA 0.768 62.898 62.100 0.051 0.000 3.762 69 T CB -0.876 67.974 68.868 -0.030 0.000 0.358 69 T HN 0.679 nan 8.240 nan 0.000 0.464 70 D N 0.992 121.142 120.400 -0.415 0.000 2.440 70 D HA 0.641 5.296 4.640 0.026 0.000 0.239 70 D C -0.997 175.011 176.300 -0.487 0.000 1.084 70 D CA -0.182 53.665 54.000 -0.254 0.000 0.843 70 D CB 0.850 41.554 40.800 -0.158 0.000 1.097 70 D HN 0.209 nan 8.370 nan 0.000 0.531 71 F N 0.520 120.538 119.950 0.114 0.000 2.593 71 F HA 0.697 5.240 4.527 0.027 0.000 0.320 71 F C 0.443 176.410 175.800 0.279 0.000 1.060 71 F CA -0.897 57.216 58.000 0.188 0.000 0.940 71 F CB 2.111 41.257 39.000 0.243 0.000 1.268 71 F HN 0.073 nan 8.300 nan 0.000 0.475 72 T N -0.028 114.771 114.554 0.409 0.000 2.916 72 T HA 0.599 4.964 4.350 0.026 0.000 0.305 72 T C -1.611 173.009 174.700 -0.134 0.000 1.119 72 T CA -0.746 61.466 62.100 0.186 0.000 1.008 72 T CB 1.770 70.668 68.868 0.051 0.000 1.129 72 T HN 0.774 nan 8.240 nan 0.000 0.480 73 L N 2.449 123.323 121.223 -0.583 0.000 2.294 73 L HA 0.558 4.913 4.340 0.026 0.000 0.283 73 L C -0.771 175.815 176.870 -0.473 0.000 1.015 73 L CA -0.383 53.933 54.840 -0.874 0.000 0.831 73 L CB 1.310 42.355 42.059 -1.692 0.000 1.217 73 L HN 0.911 nan 8.230 nan 0.000 0.420 74 T N 6.045 120.413 114.554 -0.309 0.000 2.824 74 T HA 0.526 4.891 4.350 0.026 0.000 0.280 74 T C 0.022 174.552 174.700 -0.283 0.000 0.995 74 T CA -0.210 61.742 62.100 -0.245 0.000 1.009 74 T CB 1.320 70.090 68.868 -0.164 0.000 0.955 74 T HN 0.400 nan 8.240 nan 0.000 0.452 75 I N 3.083 123.455 120.570 -0.330 0.000 2.428 75 I HA 0.164 4.350 4.170 0.026 0.000 0.279 75 I C 1.396 177.326 176.117 -0.312 0.000 1.040 75 I CA -0.536 60.488 61.300 -0.460 0.000 1.171 75 I CB 1.313 38.982 38.000 -0.552 0.000 1.312 75 I HN 0.664 nan 8.210 nan 0.000 0.470 76 S N 3.043 118.588 115.700 -0.258 0.000 2.380 76 S HA -0.200 4.285 4.470 0.026 0.000 0.229 76 S C 1.038 175.542 174.600 -0.159 0.000 1.050 76 S CA 1.373 59.471 58.200 -0.171 0.000 1.100 76 S CB -0.151 62.969 63.200 -0.133 0.000 0.984 76 S HN 0.649 nan 8.310 nan 0.000 0.434 77 S N 1.126 116.717 115.700 -0.182 0.000 2.596 77 S HA 0.518 5.004 4.470 0.026 0.000 0.318 77 S C -0.637 173.861 174.600 -0.169 0.000 1.097 77 S CA -0.798 57.317 58.200 -0.141 0.000 1.080 77 S CB 0.900 64.040 63.200 -0.099 0.000 0.991 77 S HN 0.147 nan 8.310 nan 0.000 0.471 78 V N 6.059 125.891 119.914 -0.138 0.000 2.583 78 V HA 0.408 4.543 4.120 0.026 0.000 0.287 78 V C 0.174 176.231 176.094 -0.062 0.000 1.051 78 V CA -0.272 61.956 62.300 -0.120 0.000 1.010 78 V CB 1.271 33.040 31.823 -0.090 0.000 0.988 78 V HN 0.789 nan 8.190 nan 0.000 0.478 79 Q N 2.342 122.124 119.800 -0.031 0.000 2.495 79 Q HA 0.597 4.952 4.340 0.026 0.000 0.283 79 Q C 1.033 177.054 176.000 0.034 0.000 1.097 79 Q CA -0.317 55.489 55.803 0.006 0.000 0.836 79 Q CB 1.939 30.692 28.738 0.024 0.000 1.426 79 Q HN 0.665 nan 8.270 nan 0.000 0.459 80 A N 0.783 123.624 122.820 0.034 0.000 2.015 80 A HA -0.145 4.191 4.320 0.026 0.000 0.219 80 A C 1.136 178.760 177.584 0.066 0.000 1.163 80 A CA 1.432 53.493 52.037 0.041 0.000 0.646 80 A CB -0.182 18.833 19.000 0.025 0.000 0.806 80 A HN 0.642 nan 8.150 nan 0.000 0.448 81 E N -0.118 120.131 120.200 0.082 0.000 2.359 81 E HA 0.019 4.384 4.350 0.026 0.000 0.187 81 E C -0.594 176.110 176.600 0.174 0.000 1.081 81 E CA 0.217 56.681 56.400 0.107 0.000 0.929 81 E CB -0.113 29.645 29.700 0.096 0.000 1.086 81 E HN 0.490 nan 8.360 nan 0.000 0.462 82 D N 0.367 120.882 120.400 0.193 0.000 2.474 82 D HA 0.073 4.729 4.640 0.026 0.000 0.213 82 D C -0.013 176.479 176.300 0.320 0.000 1.120 82 D CA -0.313 53.879 54.000 0.319 0.000 0.836 82 D CB 0.484 41.411 40.800 0.211 0.000 1.019 82 D HN 0.106 nan 8.370 nan 0.000 0.507 83 L N 1.620 122.959 121.223 0.194 0.000 2.536 83 L HA 0.364 4.719 4.340 0.026 0.000 0.282 83 L C 0.125 177.090 176.870 0.157 0.000 1.147 83 L CA 0.223 55.163 54.840 0.167 0.000 0.936 83 L CB -0.535 41.584 42.059 0.100 0.000 1.279 83 L HN -0.009 nan 8.230 nan 0.000 0.461 84 A N 3.007 125.952 122.820 0.208 0.000 2.806 84 A HA 0.634 4.969 4.320 0.026 0.000 0.310 84 A C -1.546 176.079 177.584 0.067 0.000 1.169 84 A CA -0.726 51.351 52.037 0.068 0.000 0.621 84 A CB 0.537 19.485 19.000 -0.086 0.000 1.412 84 A HN 0.315 nan 8.150 nan 0.000 0.576 85 D N -0.081 120.267 120.400 -0.087 0.000 2.192 85 D HA 0.644 5.299 4.640 0.026 0.000 0.246 85 D C -1.718 174.434 176.300 -0.247 0.000 1.042 85 D CA 0.571 54.546 54.000 -0.041 0.000 0.847 85 D CB 1.074 41.895 40.800 0.034 0.000 1.186 85 D HN 0.314 nan 8.370 nan 0.000 0.461 86 Y N 0.969 121.292 120.300 0.039 0.000 2.350 86 Y HA 0.382 4.949 4.550 0.027 0.000 0.338 86 Y C 0.105 176.027 175.900 0.036 0.000 0.961 86 Y CA -0.678 57.536 58.100 0.191 0.000 1.100 86 Y CB 1.373 40.017 38.460 0.307 0.000 1.179 86 Y HN 0.320 nan 8.280 nan 0.000 0.454 87 H N 0.753 120.047 119.070 0.372 0.000 2.670 87 H HA 0.773 5.344 4.556 0.025 0.000 0.361 87 H C -0.830 174.634 175.328 0.226 0.000 1.169 87 H CA -1.124 55.081 56.048 0.263 0.000 1.198 87 H CB 1.537 31.391 29.762 0.153 0.000 1.700 87 H HN 0.789 nan 8.280 nan 0.000 0.542 88 C N 0.440 119.816 119.300 0.127 0.000 2.783 88 C HA 0.983 5.458 4.460 0.026 0.000 0.312 88 C C 0.195 175.191 174.990 0.012 0.000 1.182 88 C CA -0.627 58.218 59.018 -0.289 0.000 1.432 88 C CB 0.735 27.811 27.740 -1.108 0.000 1.933 88 C HN 1.031 nan 8.230 nan 0.000 0.473 89 G N 2.563 111.351 108.800 -0.020 0.000 2.659 89 G HA2 0.679 4.654 3.960 0.026 0.000 0.296 89 G HA3 0.679 4.654 3.960 0.026 0.000 0.296 89 G C -1.382 173.382 174.900 -0.227 0.000 1.369 89 G CA -0.601 44.390 45.100 -0.182 0.000 0.937 89 G HN 1.115 nan 8.290 nan 0.000 0.485 90 Q N -0.958 118.694 119.800 -0.247 0.000 2.205 90 Q HA 0.687 5.042 4.340 0.026 0.000 0.249 90 Q C 0.056 175.996 176.000 -0.100 0.000 0.948 90 Q CA -0.484 55.237 55.803 -0.137 0.000 0.895 90 Q CB 1.895 30.587 28.738 -0.077 0.000 1.249 90 Q HN 0.550 nan 8.270 nan 0.000 0.458 91 S N -0.558 115.151 115.700 0.015 0.000 3.021 91 S HA 0.136 4.621 4.470 0.026 0.000 0.252 91 S C -0.156 174.415 174.600 -0.048 0.000 0.996 91 S CA -0.464 57.716 58.200 -0.033 0.000 1.084 91 S CB -0.376 62.814 63.200 -0.016 0.000 1.021 91 S HN 0.644 nan 8.310 nan 0.000 0.566 92 Y N 2.738 122.980 120.300 -0.096 0.000 2.230 92 Y HA 0.443 5.008 4.550 0.025 0.000 0.294 92 Y C 0.454 176.316 175.900 -0.064 0.000 1.120 92 Y CA 0.312 58.357 58.100 -0.092 0.000 1.129 92 Y CB -0.088 38.413 38.460 0.068 0.000 1.040 92 Y HN 0.292 nan 8.280 nan 0.000 0.519 93 S N 1.025 116.683 115.700 -0.070 0.000 2.489 93 S HA 0.143 4.628 4.470 0.026 0.000 0.291 93 S C 0.068 174.646 174.600 -0.036 0.000 1.151 93 S CA -0.483 57.638 58.200 -0.131 0.000 1.082 93 S CB 0.942 64.108 63.200 -0.056 0.000 1.019 93 S HN 0.436 nan 8.310 nan 0.000 0.492 94 Y N 4.886 125.096 120.300 -0.149 0.000 2.044 94 Y HA -0.249 4.316 4.550 0.025 0.000 0.212 94 Y C -1.985 173.860 175.900 -0.091 0.000 1.239 94 Y CA 1.869 59.903 58.100 -0.111 0.000 0.969 94 Y CB -2.076 36.328 38.460 -0.094 0.000 0.768 94 Y HN 0.415 nan 8.280 nan 0.000 0.544 95 P HA 0.256 nan 4.420 nan 0.000 0.279 95 P C -1.033 176.103 177.300 -0.274 0.000 1.318 95 P CA -0.005 62.777 63.100 -0.529 0.000 0.819 95 P CB 0.392 31.802 31.700 -0.483 0.000 0.927 96 L N 3.329 124.404 121.223 -0.247 0.000 2.453 96 L HA 0.284 4.640 4.340 0.026 0.000 0.272 96 L C 1.223 177.897 176.870 -0.326 0.000 1.182 96 L CA 1.034 55.715 54.840 -0.265 0.000 0.858 96 L CB -0.012 41.889 42.059 -0.263 0.000 1.120 96 L HN 0.417 nan 8.230 nan 0.000 0.474 97 T N -0.730 113.591 114.554 -0.389 0.000 2.916 97 T HA 0.761 5.126 4.350 0.026 0.000 0.292 97 T C -0.522 173.858 174.700 -0.534 0.000 1.055 97 T CA -0.751 61.145 62.100 -0.341 0.000 1.009 97 T CB 1.356 70.131 68.868 -0.155 0.000 1.118 97 T HN 0.125 nan 8.240 nan 0.000 0.497 98 F N -0.474 119.453 119.950 -0.039 0.000 2.639 98 F HA 0.775 5.317 4.527 0.025 0.000 0.339 98 F C 1.114 176.911 175.800 -0.004 0.000 1.071 98 F CA -0.797 57.192 58.000 -0.019 0.000 0.994 98 F CB 1.679 40.668 39.000 -0.017 0.000 1.341 98 F HN 0.998 nan 8.300 nan 0.000 0.498 99 G N -0.534 108.407 108.800 0.234 0.000 2.557 99 G HA2 0.422 4.397 3.960 0.026 0.000 0.302 99 G HA3 0.422 4.397 3.960 0.026 0.000 0.302 99 G C 0.823 175.812 174.900 0.147 0.000 1.311 99 G CA -0.320 44.855 45.100 0.126 0.000 1.030 99 G HN 0.887 nan 8.290 nan 0.000 0.509 100 G N -1.605 107.247 108.800 0.087 0.000 2.534 100 G HA2 0.449 4.424 3.960 0.026 0.000 0.217 100 G HA3 0.449 4.424 3.960 0.026 0.000 0.217 100 G C 0.994 175.919 174.900 0.042 0.000 1.128 100 G CA 1.064 46.208 45.100 0.072 0.000 0.784 100 G HN 2.003 nan 8.290 nan 0.000 0.542 101 G N -2.058 106.733 108.800 -0.016 0.000 2.663 101 G HA2 0.178 4.154 3.960 0.026 0.000 0.686 101 G HA3 0.178 4.154 3.960 0.026 0.000 0.686 101 G C -0.622 174.230 174.900 -0.079 0.000 1.246 101 G CA -0.353 44.605 45.100 -0.237 0.000 0.795 101 G HN 0.647 nan 8.290 nan 0.000 0.627 102 T N 1.371 115.901 114.554 -0.039 0.000 2.906 102 T HA 0.506 4.872 4.350 0.026 0.000 0.302 102 T C 0.155 174.930 174.700 0.126 0.000 1.002 102 T CA -0.544 61.606 62.100 0.084 0.000 0.988 102 T CB 1.445 70.417 68.868 0.174 0.000 0.972 102 T HN 0.749 nan 8.240 nan 0.000 0.447 103 K N 3.349 123.804 120.400 0.092 0.000 2.234 103 K HA 0.503 4.839 4.320 0.026 0.000 0.282 103 K C -0.876 175.813 176.600 0.149 0.000 1.039 103 K CA -0.768 55.591 56.287 0.121 0.000 0.928 103 K CB 0.558 33.107 32.500 0.081 0.000 1.039 103 K HN 0.280 nan 8.250 nan 0.000 0.470 104 L N 5.292 126.636 121.223 0.202 0.000 2.277 104 L HA 0.246 4.601 4.340 0.026 0.000 0.284 104 L C -0.279 176.685 176.870 0.157 0.000 1.028 104 L CA 0.053 54.998 54.840 0.175 0.000 0.835 104 L CB 0.886 43.084 42.059 0.232 0.000 1.215 104 L HN 0.819 nan 8.230 nan 0.000 0.425 105 E N 3.774 124.061 120.200 0.145 0.000 2.504 105 E HA 0.543 4.908 4.350 0.026 0.000 0.253 105 E C -1.256 175.424 176.600 0.134 0.000 1.151 105 E CA -0.919 55.580 56.400 0.165 0.000 0.972 105 E CB 1.335 31.178 29.700 0.239 0.000 1.247 105 E HN 0.361 nan 8.360 nan 0.000 0.519 106 L N 0.787 122.087 121.223 0.128 0.000 2.329 106 L HA 0.387 4.742 4.340 0.026 0.000 0.279 106 L C -0.613 176.302 176.870 0.076 0.000 1.014 106 L CA -0.563 54.318 54.840 0.068 0.000 0.814 106 L CB 1.588 43.651 42.059 0.006 0.000 1.257 106 L HN 0.602 nan 8.230 nan 0.000 0.424 107 K N 4.953 125.380 120.400 0.044 0.000 2.234 107 K HA 0.546 4.882 4.320 0.026 0.000 0.282 107 K C -0.713 175.800 176.600 -0.145 0.000 1.039 107 K CA -0.449 55.859 56.287 0.034 0.000 0.928 107 K CB 0.632 33.169 32.500 0.062 0.000 1.039 107 K HN 0.851 nan 8.250 nan 0.000 0.470 108 R N 1.557 121.827 120.500 -0.383 0.000 2.831 108 R HA 0.581 4.937 4.340 0.026 0.000 0.266 108 R C -1.325 174.794 176.300 -0.302 0.000 1.051 108 R CA -1.055 54.803 56.100 -0.404 0.000 0.943 108 R CB 0.787 30.757 30.300 -0.550 0.000 1.228 108 R HN 0.441 nan 8.270 nan 0.000 0.467 109 A N 1.358 124.081 122.820 -0.160 0.000 2.511 109 A HA 0.171 4.506 4.320 0.026 0.000 0.242 109 A C -0.574 177.036 177.584 0.042 0.000 1.069 109 A CA -0.090 51.929 52.037 -0.029 0.000 0.763 109 A CB -0.261 18.731 19.000 -0.014 0.000 1.001 109 A HN 0.677 nan 8.150 nan 0.000 0.498 110 D N 0.466 120.975 120.400 0.182 0.000 2.443 110 D HA 0.405 5.060 4.640 0.026 0.000 0.234 110 D C 0.204 176.657 176.300 0.255 0.000 1.172 110 D CA 1.850 56.047 54.000 0.328 0.000 0.878 110 D CB 0.584 41.541 40.800 0.262 0.000 1.204 110 D HN 0.829 nan 8.370 nan 0.000 0.453 111 A N 0.791 123.814 122.820 0.338 0.000 2.465 111 A HA 0.666 5.001 4.320 0.026 0.000 0.292 111 A C -0.563 177.157 177.584 0.227 0.000 1.041 111 A CA -0.580 51.599 52.037 0.237 0.000 0.718 111 A CB 1.272 20.389 19.000 0.194 0.000 1.266 111 A HN 0.565 nan 8.150 nan 0.000 0.403 112 A N 3.940 126.851 122.820 0.153 0.000 2.407 112 A HA 0.724 5.060 4.320 0.026 0.000 0.248 112 A C -2.190 175.421 177.584 0.045 0.000 1.082 112 A CA -1.166 50.918 52.037 0.079 0.000 0.785 112 A CB -0.277 18.772 19.000 0.082 0.000 1.020 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.224 nan 4.420 nan 0.000 0.278 113 P C -0.629 176.700 177.300 0.048 0.000 1.238 113 P CA -0.044 63.085 63.100 0.048 0.000 0.794 113 P CB 0.861 32.433 31.700 -0.214 0.000 0.955 114 T N 2.048 116.662 114.554 0.101 0.000 2.762 114 T HA 0.277 4.643 4.350 0.026 0.000 0.303 114 T C 0.297 175.045 174.700 0.080 0.000 0.977 114 T CA -0.335 61.807 62.100 0.071 0.000 0.961 114 T CB 0.009 68.921 68.868 0.074 0.000 0.944 114 T HN 0.097 nan 8.240 nan 0.000 0.481 115 V N 3.314 123.248 119.914 0.033 0.000 2.546 115 V HA 0.588 4.723 4.120 0.026 0.000 0.284 115 V C 0.296 176.392 176.094 0.002 0.000 1.050 115 V CA -0.613 61.699 62.300 0.020 0.000 0.981 115 V CB 1.390 33.184 31.823 -0.047 0.000 0.990 115 V HN 0.894 nan 8.190 nan 0.000 0.474 116 S N 4.768 120.477 115.700 0.014 0.000 2.619 116 S HA 0.632 5.117 4.470 0.026 0.000 0.280 116 S C -0.724 173.713 174.600 -0.272 0.000 1.150 116 S CA -0.394 57.714 58.200 -0.153 0.000 0.978 116 S CB 1.732 64.893 63.200 -0.064 0.000 1.041 116 S HN 0.751 nan 8.310 nan 0.000 0.485 117 I N 3.169 123.498 120.570 -0.401 0.000 2.465 117 I HA 0.694 4.879 4.170 0.026 0.000 0.291 117 I C -1.935 173.937 176.117 -0.408 0.000 1.014 117 I CA -1.037 60.141 61.300 -0.203 0.000 1.093 117 I CB 0.782 38.813 38.000 0.052 0.000 1.267 117 I HN 0.527 nan 8.210 nan 0.000 0.431 118 F N 6.941 126.877 119.950 -0.023 0.000 2.520 118 F HA 0.653 5.195 4.527 0.026 0.000 0.322 118 F C -2.356 173.291 175.800 -0.255 0.000 1.103 118 F CA -2.747 55.163 58.000 -0.150 0.000 0.926 118 F CB 1.000 39.926 39.000 -0.122 0.000 1.154 118 F HN 0.270 nan 8.300 nan 0.000 0.453 119 P HA 0.225 nan 4.420 nan 0.000 0.276 119 P C -2.509 174.651 177.300 -0.232 0.000 1.252 119 P CA -1.227 61.575 63.100 -0.496 0.000 0.802 119 P CB 0.017 31.229 31.700 -0.813 0.000 1.035 120 P HA -0.000 nan 4.420 nan 0.000 0.269 120 P C -0.278 176.912 177.300 -0.184 0.000 1.209 120 P CA 0.155 63.088 63.100 -0.279 0.000 0.776 120 P CB 0.292 31.712 31.700 -0.466 0.000 0.876 121 S N 0.656 116.271 115.700 -0.141 0.000 2.585 121 S HA 0.071 4.557 4.470 0.026 0.000 0.273 121 S C 1.510 176.061 174.600 -0.081 0.000 1.339 121 S CA 0.029 58.172 58.200 -0.094 0.000 1.028 121 S CB 0.227 63.377 63.200 -0.083 0.000 0.906 121 S HN 0.551 nan 8.310 nan 0.000 0.528 122 S N 0.384 116.054 115.700 -0.050 0.000 2.474 122 S HA -0.127 4.358 4.470 0.026 0.000 0.235 122 S C 1.437 176.016 174.600 -0.035 0.000 0.997 122 S CA 0.936 59.117 58.200 -0.033 0.000 0.949 122 S CB -0.607 62.585 63.200 -0.014 0.000 0.766 122 S HN 0.841 nan 8.310 nan 0.000 0.517 123 E N 1.041 121.216 120.200 -0.042 0.000 2.072 123 E HA -0.156 4.209 4.350 0.026 0.000 0.191 123 E C 2.355 178.926 176.600 -0.047 0.000 0.985 123 E CA 1.091 57.468 56.400 -0.039 0.000 0.801 123 E CB -0.154 29.522 29.700 -0.040 0.000 0.750 123 E HN 0.733 nan 8.360 nan 0.000 0.452 124 Q N 0.239 120.000 119.800 -0.066 0.000 2.049 124 Q HA -0.140 4.215 4.340 0.026 0.000 0.198 124 Q C 2.289 178.246 176.000 -0.073 0.000 0.971 124 Q CA 0.875 56.633 55.803 -0.076 0.000 0.833 124 Q CB 0.026 28.701 28.738 -0.104 0.000 0.896 124 Q HN 0.303 nan 8.270 nan 0.000 0.434 125 L N 0.189 121.364 121.223 -0.080 0.000 2.042 125 L HA -0.200 4.155 4.340 0.026 0.000 0.210 125 L C 2.425 179.280 176.870 -0.026 0.000 1.076 125 L CA 1.621 56.426 54.840 -0.058 0.000 0.749 125 L CB -0.634 41.400 42.059 -0.042 0.000 0.893 125 L HN 0.248 nan 8.230 nan 0.000 0.432 126 T N -1.211 113.330 114.554 -0.022 0.000 2.897 126 T HA -0.160 4.206 4.350 0.026 0.000 0.271 126 T C 1.844 176.535 174.700 -0.014 0.000 1.084 126 T CA 1.537 63.629 62.100 -0.012 0.000 1.123 126 T CB -0.202 68.658 68.868 -0.012 0.000 0.865 126 T HN 0.501 nan 8.240 nan 0.000 0.496 127 S N -0.370 115.316 115.700 -0.023 0.000 2.540 127 S HA 0.425 4.911 4.470 0.026 0.000 0.218 127 S C 1.671 176.258 174.600 -0.021 0.000 0.977 127 S CA 0.593 58.780 58.200 -0.022 0.000 0.918 127 S CB 0.094 63.278 63.200 -0.028 0.000 0.806 127 S HN 0.633 nan 8.310 nan 0.000 0.496 128 G N -0.035 108.753 108.800 -0.020 0.000 2.176 128 G HA2 -0.099 3.876 3.960 0.026 0.000 0.232 128 G HA3 -0.099 3.876 3.960 0.026 0.000 0.232 128 G C 0.451 175.333 174.900 -0.029 0.000 0.986 128 G CA -0.213 44.878 45.100 -0.015 0.000 0.643 128 G HN 1.094 nan 8.290 nan 0.000 0.522 129 G N -0.443 108.326 108.800 -0.051 0.000 2.507 129 G HA2 0.736 4.711 3.960 0.026 0.000 0.271 129 G HA3 0.736 4.711 3.960 0.026 0.000 0.271 129 G C 0.026 174.849 174.900 -0.128 0.000 1.189 129 G CA 0.198 45.251 45.100 -0.078 0.000 0.859 129 G HN 1.694 nan 8.290 nan 0.000 0.542 130 A N 0.849 123.568 122.820 -0.168 0.000 2.872 130 A HA 0.623 4.958 4.320 0.026 0.000 0.305 130 A C -0.216 177.187 177.584 -0.301 0.000 1.171 130 A CA -0.450 51.398 52.037 -0.316 0.000 0.782 130 A CB 0.636 19.475 19.000 -0.268 0.000 1.329 130 A HN 0.665 nan 8.150 nan 0.000 0.432 131 S N 0.666 116.190 115.700 -0.293 0.000 2.437 131 S HA 0.620 5.105 4.470 0.026 0.000 0.305 131 S C -0.133 174.314 174.600 -0.257 0.000 1.109 131 S CA -0.537 57.516 58.200 -0.245 0.000 1.099 131 S CB 1.639 64.728 63.200 -0.183 0.000 1.004 131 S HN 0.584 nan 8.310 nan 0.000 0.475 132 V N 3.902 123.666 119.914 -0.251 0.000 2.398 132 V HA 0.487 4.622 4.120 0.026 0.000 0.286 132 V C -0.175 175.891 176.094 -0.047 0.000 1.026 132 V CA -0.626 61.602 62.300 -0.121 0.000 0.868 132 V CB 1.437 33.216 31.823 -0.073 0.000 0.982 132 V HN 0.678 nan 8.190 nan 0.000 0.443 133 V N 3.685 123.660 119.914 0.102 0.000 2.667 133 V HA 0.575 4.710 4.120 0.026 0.000 0.308 133 V C -0.235 176.007 176.094 0.248 0.000 1.048 133 V CA -0.507 61.839 62.300 0.076 0.000 0.928 133 V CB 1.941 33.626 31.823 -0.230 0.000 1.004 133 V HN 1.024 nan 8.190 nan 0.000 0.444 134 C N 5.091 124.472 119.300 0.135 0.000 2.535 134 C HA 0.769 5.244 4.460 0.026 0.000 0.319 134 C C -1.343 173.633 174.990 -0.023 0.000 1.171 134 C CA -0.601 58.452 59.018 0.059 0.000 1.394 134 C CB 0.493 28.213 27.740 -0.033 0.000 1.990 134 C HN 0.665 nan 8.230 nan 0.000 0.466 135 F N 6.342 126.415 119.950 0.204 0.000 2.426 135 F HA 0.602 5.145 4.527 0.026 0.000 0.348 135 F C -0.057 175.803 175.800 0.099 0.000 1.124 135 F CA -1.152 56.948 58.000 0.166 0.000 1.008 135 F CB 1.603 40.745 39.000 0.236 0.000 1.139 135 F HN 0.265 nan 8.300 nan 0.000 0.452 136 L N 4.470 125.885 121.223 0.320 0.000 2.335 136 L HA 0.363 4.718 4.340 0.026 0.000 0.268 136 L C -0.175 176.953 176.870 0.430 0.000 1.037 136 L CA -0.201 54.784 54.840 0.241 0.000 0.895 136 L CB 0.145 42.255 42.059 0.085 0.000 1.266 136 L HN 0.634 nan 8.230 nan 0.000 0.439 137 N N 1.925 120.811 118.700 0.310 0.000 2.476 137 N HA 0.221 4.976 4.740 0.026 0.000 0.276 137 N C -0.057 175.596 175.510 0.239 0.000 1.204 137 N CA -0.871 52.313 53.050 0.223 0.000 0.974 137 N CB 0.584 39.125 38.487 0.090 0.000 1.204 137 N HN 0.395 nan 8.380 nan 0.000 0.543 138 N N 0.453 119.186 118.700 0.055 0.000 2.777 138 N HA -0.221 4.534 4.740 0.026 0.000 0.290 138 N C -1.540 174.023 175.510 0.087 0.000 1.040 138 N CA 0.763 53.810 53.050 -0.005 0.000 0.819 138 N CB -1.219 37.274 38.487 0.010 0.000 0.952 138 N HN 0.335 nan 8.380 nan 0.000 0.584 139 F N -1.290 118.714 119.950 0.090 0.000 2.593 139 F HA 0.832 5.375 4.527 0.027 0.000 0.320 139 F C -0.640 175.316 175.800 0.260 0.000 1.060 139 F CA -1.654 56.379 58.000 0.056 0.000 0.940 139 F CB 1.422 40.321 39.000 -0.169 0.000 1.268 139 F HN 0.050 nan 8.300 nan 0.000 0.475 140 Y N 2.396 122.949 120.300 0.422 0.000 2.519 140 Y HA 0.570 5.135 4.550 0.025 0.000 0.336 140 Y C -2.971 173.283 175.900 0.590 0.000 1.089 140 Y CA -2.182 56.203 58.100 0.474 0.000 1.025 140 Y CB 2.643 41.258 38.460 0.259 0.000 1.318 140 Y HN 0.568 nan 8.280 nan 0.000 0.452 141 P HA 0.192 nan 4.420 nan 0.000 0.279 141 P C -0.279 177.029 177.300 0.014 0.000 1.282 141 P CA -0.074 62.602 63.100 -0.707 0.000 0.788 141 P CB 1.533 32.847 31.700 -0.644 0.000 1.139 142 K N -0.644 119.598 120.400 -0.263 0.000 2.032 142 K HA -0.141 4.194 4.320 0.026 0.000 0.218 142 K C 0.433 177.069 176.600 0.060 0.000 1.054 142 K CA 1.536 57.599 56.287 -0.374 0.000 0.941 142 K CB -0.800 31.296 32.500 -0.673 0.000 0.720 142 K HN 0.536 nan 8.250 nan 0.000 0.449 143 D N 1.196 121.576 120.400 -0.034 0.000 2.520 143 D HA 0.053 4.708 4.640 0.026 0.000 0.243 143 D C -0.022 176.351 176.300 0.121 0.000 1.160 143 D CA 0.886 54.889 54.000 0.006 0.000 0.877 143 D CB 0.438 41.194 40.800 -0.073 0.000 1.150 143 D HN 0.194 nan 8.370 nan 0.000 0.494 144 I N 1.374 122.045 120.570 0.168 0.000 3.066 144 I HA 0.288 4.473 4.170 0.026 0.000 0.307 144 I C -1.823 174.383 176.117 0.148 0.000 1.366 144 I CA -0.860 60.522 61.300 0.137 0.000 0.972 144 I CB 2.622 40.608 38.000 -0.023 0.000 1.307 144 I HN 0.133 nan 8.210 nan 0.000 0.470 145 N N 4.112 122.851 118.700 0.065 0.000 2.519 145 N HA 0.529 5.284 4.740 0.026 0.000 0.286 145 N C -1.827 173.681 175.510 -0.004 0.000 1.079 145 N CA -0.352 52.740 53.050 0.069 0.000 0.878 145 N CB 1.846 40.360 38.487 0.045 0.000 1.375 145 N HN 0.325 nan 8.380 nan 0.000 0.514 146 V N 2.466 122.371 119.914 -0.014 0.000 2.837 146 V HA 0.605 4.741 4.120 0.026 0.000 0.310 146 V C 0.114 176.165 176.094 -0.072 0.000 1.059 146 V CA -0.637 61.600 62.300 -0.105 0.000 1.004 146 V CB 1.568 33.296 31.823 -0.158 0.000 1.045 146 V HN 0.693 nan 8.190 nan 0.000 0.465 147 K N 1.464 121.765 120.400 -0.166 0.000 2.561 147 K HA 0.366 4.702 4.320 0.026 0.000 0.254 147 K C -2.275 174.231 176.600 -0.157 0.000 0.942 147 K CA -0.576 55.670 56.287 -0.068 0.000 0.818 147 K CB 1.674 34.151 32.500 -0.038 0.000 1.306 147 K HN 0.628 nan 8.250 nan 0.000 0.435 148 W N 3.181 124.477 121.300 -0.006 0.000 2.496 148 W HA 0.478 5.153 4.660 0.025 0.000 0.327 148 W C -0.139 176.361 176.519 -0.032 0.000 1.086 148 W CA -0.479 56.863 57.345 -0.004 0.000 1.222 148 W CB 1.491 30.963 29.460 0.019 0.000 1.304 148 W HN 0.193 nan 8.180 nan 0.000 0.547 149 K N 3.676 124.189 120.400 0.189 0.000 2.397 149 K HA 0.578 4.913 4.320 0.026 0.000 0.253 149 K C -1.117 175.461 176.600 -0.038 0.000 0.932 149 K CA -0.821 55.488 56.287 0.036 0.000 0.795 149 K CB 2.050 34.531 32.500 -0.032 0.000 1.159 149 K HN 0.373 nan 8.250 nan 0.000 0.424 150 I N 2.334 122.796 120.570 -0.180 0.000 2.418 150 I HA 0.111 4.296 4.170 0.026 0.000 0.287 150 I C -0.633 175.201 176.117 -0.471 0.000 1.008 150 I CA -0.581 60.452 61.300 -0.445 0.000 1.104 150 I CB 1.709 39.388 38.000 -0.535 0.000 1.264 150 I HN 0.667 nan 8.210 nan 0.000 0.438 151 D N 5.253 125.381 120.400 -0.453 0.000 2.701 151 D HA -0.191 4.464 4.640 0.026 0.000 0.235 151 D C 1.170 177.344 176.300 -0.210 0.000 1.155 151 D CA 1.878 55.696 54.000 -0.303 0.000 0.649 151 D CB -0.766 39.859 40.800 -0.292 0.000 1.050 151 D HN 1.126 nan 8.370 nan 0.000 0.425 152 G N -1.573 107.120 108.800 -0.179 0.000 2.155 152 G HA2 -0.298 3.678 3.960 0.026 0.000 0.257 152 G HA3 -0.298 3.678 3.960 0.026 0.000 0.257 152 G C 0.361 175.198 174.900 -0.104 0.000 0.983 152 G CA 0.526 45.555 45.100 -0.119 0.000 0.676 152 G HN 0.641 nan 8.290 nan 0.000 0.528 153 S N 0.091 115.712 115.700 -0.132 0.000 2.537 153 S HA 0.574 5.059 4.470 0.026 0.000 0.301 153 S C 0.015 174.576 174.600 -0.064 0.000 1.092 153 S CA -0.845 57.297 58.200 -0.097 0.000 1.048 153 S CB 2.082 65.210 63.200 -0.120 0.000 1.053 153 S HN 0.413 nan 8.310 nan 0.000 0.501 154 E N 1.573 121.757 120.200 -0.026 0.000 2.390 154 E HA 0.271 4.636 4.350 0.026 0.000 0.261 154 E C -0.103 176.508 176.600 0.018 0.000 1.076 154 E CA -0.217 56.191 56.400 0.013 0.000 0.905 154 E CB 0.574 30.286 29.700 0.020 0.000 0.984 154 E HN 0.205 nan 8.360 nan 0.000 0.427 155 R N 1.672 122.208 120.500 0.060 0.000 2.510 155 R HA 0.101 4.456 4.340 0.026 0.000 0.287 155 R C -0.381 175.959 176.300 0.066 0.000 1.084 155 R CA -0.086 56.041 56.100 0.046 0.000 0.934 155 R CB 1.140 31.458 30.300 0.030 0.000 1.201 155 R HN 0.654 nan 8.270 nan 0.000 0.431 156 Q N 0.899 120.725 119.800 0.044 0.000 2.378 156 Q HA 0.201 4.557 4.340 0.026 0.000 0.216 156 Q C -0.202 175.813 176.000 0.025 0.000 0.892 156 Q CA -0.007 55.825 55.803 0.049 0.000 0.931 156 Q CB 0.674 29.440 28.738 0.047 0.000 1.086 156 Q HN 0.415 nan 8.270 nan 0.000 0.528 157 N N 0.318 119.024 118.700 0.009 0.000 2.514 157 N HA 0.188 4.943 4.740 0.026 0.000 0.277 157 N C 0.788 176.276 175.510 -0.035 0.000 1.126 157 N CA 1.049 54.097 53.050 -0.004 0.000 0.978 157 N CB 1.477 39.966 38.487 0.003 0.000 1.106 157 N HN 0.324 nan 8.380 nan 0.000 0.461 158 G N 0.216 108.992 108.800 -0.040 0.000 2.299 158 G HA2 -0.299 3.676 3.960 0.026 0.000 0.237 158 G HA3 -0.299 3.676 3.960 0.026 0.000 0.237 158 G C 0.013 174.851 174.900 -0.103 0.000 1.027 158 G CA -0.008 45.046 45.100 -0.076 0.000 0.619 158 G HN 0.498 nan 8.290 nan 0.000 0.513 159 V N 2.004 121.860 119.914 -0.097 0.000 2.475 159 V HA 0.404 4.539 4.120 0.026 0.000 0.292 159 V C 0.860 176.949 176.094 -0.009 0.000 1.003 159 V CA 0.903 63.159 62.300 -0.073 0.000 1.120 159 V CB 0.752 32.595 31.823 0.034 0.000 0.937 159 V HN 1.432 nan 8.190 nan 0.000 0.476 160 A N 6.138 128.949 122.820 -0.016 0.000 2.323 160 A HA 0.619 4.954 4.320 0.026 0.000 0.305 160 A C -0.075 177.514 177.584 0.008 0.000 1.275 160 A CA -0.796 51.246 52.037 0.008 0.000 0.804 160 A CB 0.293 19.289 19.000 -0.007 0.000 1.152 160 A HN 0.725 nan 8.150 nan 0.000 0.487 161 N N 0.746 119.449 118.700 0.004 0.000 2.495 161 N HA 0.569 5.324 4.740 0.026 0.000 0.280 161 N C -0.572 174.849 175.510 -0.148 0.000 1.168 161 N CA -0.036 52.940 53.050 -0.124 0.000 0.978 161 N CB 1.714 40.060 38.487 -0.234 0.000 1.191 161 N HN 0.484 nan 8.380 nan 0.000 0.497 162 S N 0.333 115.843 115.700 -0.315 0.000 2.614 162 S HA 0.592 5.077 4.470 0.026 0.000 0.275 162 S C -2.052 172.426 174.600 -0.203 0.000 1.161 162 S CA -0.751 57.370 58.200 -0.131 0.000 0.969 162 S CB 0.235 63.451 63.200 0.026 0.000 1.059 162 S HN 0.448 nan 8.310 nan 0.000 0.482 163 W N 2.638 124.016 121.300 0.129 0.000 2.656 163 W HA 0.533 5.209 4.660 0.025 0.000 0.327 163 W C 0.444 177.032 176.519 0.115 0.000 1.041 163 W CA -0.895 56.532 57.345 0.137 0.000 1.229 163 W CB 0.463 29.996 29.460 0.123 0.000 1.397 163 W HN 0.625 nan 8.180 nan 0.000 0.479 164 T N -0.362 114.384 114.554 0.320 0.000 2.882 164 T HA 0.751 5.117 4.350 0.026 0.000 0.287 164 T C 0.464 175.317 174.700 0.255 0.000 1.014 164 T CA -0.659 61.569 62.100 0.212 0.000 1.049 164 T CB 1.241 70.178 68.868 0.117 0.000 1.001 164 T HN 0.659 nan 8.240 nan 0.000 0.525 165 A N 1.336 124.265 122.820 0.182 0.000 2.327 165 A HA 0.365 4.701 4.320 0.026 0.000 0.255 165 A C 0.575 178.235 177.584 0.125 0.000 1.099 165 A CA -0.694 51.464 52.037 0.201 0.000 0.801 165 A CB -0.183 18.891 19.000 0.123 0.000 1.062 165 A HN 1.004 nan 8.150 nan 0.000 0.496 166 Q N -0.061 119.782 119.800 0.072 0.000 2.304 166 Q HA -0.011 4.345 4.340 0.026 0.000 0.301 166 Q C -0.406 175.451 176.000 -0.237 0.000 1.063 166 Q CA 0.456 56.002 55.803 -0.428 0.000 0.947 166 Q CB 0.196 28.721 28.738 -0.355 0.000 1.201 166 Q HN 0.701 nan 8.270 nan 0.000 0.389 167 D N 1.510 121.735 120.400 -0.293 0.000 2.390 167 D HA 0.012 4.667 4.640 0.026 0.000 0.249 167 D C -0.499 175.726 176.300 -0.124 0.000 1.144 167 D CA 0.158 54.059 54.000 -0.165 0.000 0.880 167 D CB 0.794 41.497 40.800 -0.161 0.000 1.182 167 D HN 0.423 nan 8.370 nan 0.000 0.451 168 S N 3.006 118.660 115.700 -0.077 0.000 2.994 168 S HA 0.145 4.630 4.470 0.026 0.000 0.247 168 S C 0.440 175.008 174.600 -0.053 0.000 1.323 168 S CA -0.125 58.042 58.200 -0.055 0.000 1.246 168 S CB -0.112 63.069 63.200 -0.031 0.000 0.994 168 S HN 0.461 nan 8.310 nan 0.000 0.484 169 K N 0.054 120.413 120.400 -0.068 0.000 3.164 169 K HA 0.026 4.362 4.320 0.026 0.000 0.214 169 K C 0.151 176.708 176.600 -0.072 0.000 1.957 169 K CA 0.524 56.776 56.287 -0.059 0.000 1.446 169 K CB 0.011 32.480 32.500 -0.050 0.000 2.272 169 K HN 0.270 nan 8.250 nan 0.000 0.592 170 D N 0.073 120.420 120.400 -0.088 0.000 2.398 170 D HA 0.122 4.777 4.640 0.026 0.000 0.210 170 D C -0.204 176.009 176.300 -0.144 0.000 1.094 170 D CA 0.101 54.042 54.000 -0.098 0.000 0.839 170 D CB 0.790 41.542 40.800 -0.079 0.000 0.963 170 D HN -0.011 nan 8.370 nan 0.000 0.506 171 S N -0.626 114.975 115.700 -0.165 0.000 3.587 171 S HA -0.194 4.291 4.470 0.026 0.000 0.337 171 S C 0.600 175.025 174.600 -0.291 0.000 1.119 171 S CA 1.050 59.115 58.200 -0.225 0.000 0.976 171 S CB -2.484 60.587 63.200 -0.215 0.000 0.922 171 S HN 0.843 nan 8.310 nan 0.000 0.503 172 T N -1.757 112.634 114.554 -0.272 0.000 2.880 172 T HA 0.774 5.139 4.350 0.026 0.000 0.279 172 T C -0.164 174.218 174.700 -0.530 0.000 0.990 172 T CA -0.618 61.335 62.100 -0.246 0.000 0.938 172 T CB 0.985 69.779 68.868 -0.124 0.000 1.206 172 T HN 0.189 nan 8.240 nan 0.000 0.573 173 Y N -1.184 118.938 120.300 -0.297 0.000 2.630 173 Y HA 0.704 5.269 4.550 0.025 0.000 0.337 173 Y C 0.460 175.952 175.900 -0.681 0.000 1.051 173 Y CA -0.881 56.959 58.100 -0.434 0.000 1.121 173 Y CB 2.610 40.791 38.460 -0.465 0.000 1.299 173 Y HN 0.793 nan 8.280 nan 0.000 0.498 174 S N 1.869 117.458 115.700 -0.184 0.000 2.533 174 S HA 0.693 5.178 4.470 0.026 0.000 0.271 174 S C -1.472 173.246 174.600 0.197 0.000 1.143 174 S CA -0.777 57.396 58.200 -0.045 0.000 0.891 174 S CB 1.066 64.256 63.200 -0.018 0.000 1.105 174 S HN 0.650 nan 8.310 nan 0.000 0.468 175 M N 3.001 122.794 119.600 0.321 0.000 2.531 175 M HA 0.761 5.256 4.480 0.026 0.000 0.286 175 M C -1.448 174.974 176.300 0.202 0.000 1.232 175 M CA -0.377 55.032 55.300 0.182 0.000 0.877 175 M CB 2.141 34.768 32.600 0.046 0.000 1.726 175 M HN 0.599 nan 8.290 nan 0.000 0.463 176 S N 1.770 117.545 115.700 0.125 0.000 2.513 176 S HA 0.774 5.259 4.470 0.026 0.000 0.299 176 S C -0.978 173.642 174.600 0.035 0.000 1.087 176 S CA -0.690 57.650 58.200 0.232 0.000 1.012 176 S CB 1.912 65.338 63.200 0.378 0.000 1.044 176 S HN 0.784 nan 8.310 nan 0.000 0.485 177 S N 1.395 117.144 115.700 0.081 0.000 2.594 177 S HA 0.715 5.200 4.470 0.026 0.000 0.296 177 S C -0.935 173.818 174.600 0.255 0.000 1.124 177 S CA -0.431 57.868 58.200 0.166 0.000 1.011 177 S CB 1.157 64.530 63.200 0.288 0.000 1.016 177 S HN 0.841 nan 8.310 nan 0.000 0.485 178 T N 4.658 119.267 114.554 0.092 0.000 2.856 178 T HA 0.610 4.975 4.350 0.026 0.000 0.283 178 T C -1.215 173.325 174.700 -0.266 0.000 1.008 178 T CA -0.526 61.538 62.100 -0.060 0.000 0.997 178 T CB 1.351 70.171 68.868 -0.080 0.000 0.992 178 T HN 0.506 nan 8.240 nan 0.000 0.454 179 L N 3.052 123.972 121.223 -0.505 0.000 2.356 179 L HA 0.676 5.032 4.340 0.026 0.000 0.277 179 L C -0.608 176.052 176.870 -0.349 0.000 0.996 179 L CA -0.081 54.393 54.840 -0.611 0.000 0.822 179 L CB 1.602 42.976 42.059 -1.141 0.000 1.256 179 L HN 0.720 nan 8.230 nan 0.000 0.413 180 T N 6.210 120.628 114.554 -0.226 0.000 2.807 180 T HA 0.846 5.212 4.350 0.026 0.000 0.279 180 T C -0.636 174.009 174.700 -0.092 0.000 0.993 180 T CA -0.490 61.520 62.100 -0.150 0.000 0.970 180 T CB 1.227 70.028 68.868 -0.111 0.000 0.950 180 T HN 0.558 nan 8.240 nan 0.000 0.441 181 L N 0.016 121.199 121.223 -0.066 0.000 2.568 181 L HA 0.741 5.096 4.340 0.026 0.000 0.257 181 L C 0.132 177.003 176.870 0.001 0.000 1.024 181 L CA -1.483 53.355 54.840 -0.003 0.000 0.854 181 L CB 1.555 43.658 42.059 0.073 0.000 1.460 181 L HN 0.641 nan 8.230 nan 0.000 0.409 182 T N -3.125 111.445 114.554 0.027 0.000 2.907 182 T HA 0.220 4.585 4.350 0.026 0.000 0.298 182 T C 0.809 175.550 174.700 0.068 0.000 1.017 182 T CA -0.424 61.691 62.100 0.026 0.000 1.118 182 T CB 1.638 70.519 68.868 0.021 0.000 0.948 182 T HN 0.841 nan 8.240 nan 0.000 0.531 183 K N 1.325 121.760 120.400 0.058 0.000 2.089 183 K HA -0.256 4.079 4.320 0.026 0.000 0.210 183 K C 1.391 178.067 176.600 0.127 0.000 1.048 183 K CA 2.205 58.563 56.287 0.117 0.000 0.926 183 K CB -0.298 32.246 32.500 0.074 0.000 0.714 183 K HN 0.684 nan 8.250 nan 0.000 0.448 184 D N 0.361 120.801 120.400 0.068 0.000 2.103 184 D HA -0.213 4.443 4.640 0.026 0.000 0.190 184 D C 1.812 178.134 176.300 0.036 0.000 0.997 184 D CA 1.625 55.648 54.000 0.039 0.000 0.833 184 D CB -0.337 40.474 40.800 0.018 0.000 0.961 184 D HN 0.359 nan 8.370 nan 0.000 0.447 185 E N -0.200 120.034 120.200 0.057 0.000 2.033 185 E HA -0.256 4.110 4.350 0.026 0.000 0.199 185 E C 2.159 178.828 176.600 0.114 0.000 1.011 185 E CA 1.178 57.614 56.400 0.061 0.000 0.815 185 E CB -0.752 29.009 29.700 0.102 0.000 0.755 185 E HN 0.387 nan 8.360 nan 0.000 0.451 186 Y N 1.120 121.468 120.300 0.081 0.000 2.241 186 Y HA -0.187 4.378 4.550 0.026 0.000 0.286 186 Y C 1.564 177.560 175.900 0.160 0.000 1.166 186 Y CA 2.180 60.372 58.100 0.154 0.000 1.203 186 Y CB -0.090 38.395 38.460 0.042 0.000 0.977 186 Y HN 0.197 nan 8.280 nan 0.000 0.529 187 E N -0.288 119.908 120.200 -0.007 0.000 2.476 187 E HA -0.029 4.337 4.350 0.026 0.000 0.191 187 E C 1.646 178.179 176.600 -0.111 0.000 1.064 187 E CA 0.141 56.485 56.400 -0.093 0.000 0.866 187 E CB 0.073 29.774 29.700 0.001 0.000 0.952 187 E HN 0.623 nan 8.360 nan 0.000 0.492 188 R N -0.687 119.709 120.500 -0.174 0.000 2.365 188 R HA 0.146 4.501 4.340 0.026 0.000 0.223 188 R C 0.324 176.440 176.300 -0.308 0.000 0.899 188 R CA -0.075 55.877 56.100 -0.247 0.000 1.059 188 R CB 0.292 30.410 30.300 -0.302 0.000 1.086 188 R HN 0.025 nan 8.270 nan 0.000 0.522 189 H N 0.172 119.194 119.070 -0.081 0.000 2.651 189 H HA 0.282 4.853 4.556 0.026 0.000 0.353 189 H C -0.221 175.011 175.328 -0.159 0.000 1.178 189 H CA -0.901 55.047 56.048 -0.166 0.000 1.224 189 H CB 1.980 31.570 29.762 -0.288 0.000 1.702 189 H HN 0.052 nan 8.280 nan 0.000 0.550 190 N N 0.048 118.703 118.700 -0.075 0.000 2.325 190 N HA -0.068 4.687 4.740 0.026 0.000 0.220 190 N C -0.431 175.009 175.510 -0.115 0.000 1.176 190 N CA 0.207 53.230 53.050 -0.045 0.000 0.861 190 N CB 0.966 39.436 38.487 -0.029 0.000 1.230 190 N HN 0.297 nan 8.380 nan 0.000 0.479 191 S N 0.443 115.965 115.700 -0.296 0.000 2.438 191 S HA 0.454 4.940 4.470 0.026 0.000 0.316 191 S C -1.626 172.654 174.600 -0.533 0.000 1.084 191 S CA -0.436 57.578 58.200 -0.310 0.000 1.107 191 S CB 0.041 63.112 63.200 -0.215 0.000 0.981 191 S HN 0.190 nan 8.310 nan 0.000 0.466 192 Y N 2.745 122.753 120.300 -0.487 0.000 2.328 192 Y HA 0.427 4.992 4.550 0.026 0.000 0.336 192 Y C 0.620 176.408 175.900 -0.188 0.000 0.960 192 Y CA -0.623 57.271 58.100 -0.343 0.000 1.134 192 Y CB 2.098 40.273 38.460 -0.475 0.000 1.166 192 Y HN 0.449 nan 8.280 nan 0.000 0.464 193 T N 2.544 117.145 114.554 0.078 0.000 2.841 193 T HA 0.321 4.686 4.350 0.026 0.000 0.283 193 T C -1.223 173.418 174.700 -0.097 0.000 1.000 193 T CA -0.579 61.523 62.100 0.004 0.000 0.977 193 T CB 1.199 70.032 68.868 -0.058 0.000 0.979 193 T HN 0.727 nan 8.240 nan 0.000 0.446 194 C N 4.115 123.239 119.300 -0.294 0.000 2.291 194 C HA 0.588 5.064 4.460 0.026 0.000 0.322 194 C C 0.019 174.765 174.990 -0.408 0.000 1.205 194 C CA -0.547 58.054 59.018 -0.695 0.000 1.495 194 C CB -1.094 26.172 27.740 -0.790 0.000 2.127 194 C HN 1.003 nan 8.230 nan 0.000 0.452 195 E N 4.104 124.083 120.200 -0.369 0.000 2.151 195 E HA 0.708 5.073 4.350 0.026 0.000 0.275 195 E C -0.594 175.879 176.600 -0.210 0.000 0.936 195 E CA -0.235 56.032 56.400 -0.222 0.000 0.777 195 E CB 1.603 31.215 29.700 -0.147 0.000 1.108 195 E HN 0.900 nan 8.360 nan 0.000 0.401 196 A N 3.030 125.753 122.820 -0.162 0.000 2.380 196 A HA 0.625 4.960 4.320 0.026 0.000 0.315 196 A C -0.743 176.790 177.584 -0.085 0.000 1.101 196 A CA -0.642 51.312 52.037 -0.139 0.000 0.771 196 A CB 2.139 21.038 19.000 -0.169 0.000 1.287 196 A HN 0.480 nan 8.150 nan 0.000 0.436 197 T N 0.348 114.867 114.554 -0.059 0.000 3.038 197 T HA 0.499 4.864 4.350 0.026 0.000 0.344 197 T C -0.956 173.748 174.700 0.006 0.000 1.054 197 T CA -0.303 61.782 62.100 -0.026 0.000 1.092 197 T CB -0.258 68.593 68.868 -0.028 0.000 1.031 197 T HN 0.842 nan 8.240 nan 0.000 0.482 198 H N 2.932 121.943 119.070 -0.099 0.000 2.570 198 H HA 0.563 5.134 4.556 0.025 0.000 0.342 198 H C 1.267 176.569 175.328 -0.044 0.000 1.245 198 H CA -0.684 55.306 56.048 -0.096 0.000 1.318 198 H CB 1.622 31.306 29.762 -0.130 0.000 1.694 198 H HN 0.557 nan 8.280 nan 0.000 0.592 199 K N -1.039 119.003 120.400 -0.596 0.000 2.459 199 K HA 0.008 4.343 4.320 0.026 0.000 0.193 199 K C 0.843 177.369 176.600 -0.123 0.000 1.030 199 K CA 1.124 57.226 56.287 -0.308 0.000 1.026 199 K CB -0.168 32.134 32.500 -0.330 0.000 0.809 199 K HN 0.493 nan 8.250 nan 0.000 0.504 200 T N -2.298 112.265 114.554 0.015 0.000 3.324 200 T HA 0.163 4.529 4.350 0.026 0.000 0.250 200 T C 0.103 174.855 174.700 0.086 0.000 1.059 200 T CA -0.345 61.830 62.100 0.124 0.000 0.951 200 T CB -0.313 68.716 68.868 0.269 0.000 1.030 200 T HN 0.147 nan 8.240 nan 0.000 0.576 201 S N 0.206 115.934 115.700 0.046 0.000 2.560 201 S HA 0.390 4.875 4.470 0.026 0.000 0.283 201 S C 0.915 175.520 174.600 0.009 0.000 1.141 201 S CA -0.059 58.160 58.200 0.031 0.000 0.902 201 S CB 1.267 64.490 63.200 0.038 0.000 1.104 201 S HN 0.394 nan 8.310 nan 0.000 0.454 202 T N 0.623 115.179 114.554 0.004 0.000 3.035 202 T HA 0.165 4.530 4.350 0.026 0.000 0.268 202 T C 0.842 175.538 174.700 -0.007 0.000 1.109 202 T CA 0.921 63.019 62.100 -0.004 0.000 1.119 202 T CB -0.467 68.400 68.868 -0.002 0.000 0.900 202 T HN 0.869 nan 8.240 nan 0.000 0.503 203 S N 1.742 117.439 115.700 -0.005 0.000 2.568 203 S HA 0.675 5.160 4.470 0.026 0.000 0.302 203 S C -3.067 171.526 174.600 -0.013 0.000 1.082 203 S CA -1.843 56.351 58.200 -0.010 0.000 1.009 203 S CB 1.785 64.979 63.200 -0.010 0.000 1.069 203 S HN 0.157 nan 8.310 nan 0.000 0.500 204 P HA 0.215 nan 4.420 nan 0.000 0.271 204 P C -0.823 176.454 177.300 -0.039 0.000 1.216 204 P CA -0.403 62.676 63.100 -0.034 0.000 0.776 204 P CB 0.607 32.281 31.700 -0.044 0.000 0.881 205 V N 4.283 124.168 119.914 -0.048 0.000 2.368 205 V HA 0.200 4.336 4.120 0.026 0.000 0.266 205 V C 0.792 176.838 176.094 -0.080 0.000 1.045 205 V CA -0.397 61.871 62.300 -0.053 0.000 0.899 205 V CB 0.848 32.638 31.823 -0.055 0.000 1.006 205 V HN 0.485 nan 8.190 nan 0.000 0.470 206 V N 3.125 122.996 119.914 -0.071 0.000 2.604 206 V HA 0.796 4.931 4.120 0.026 0.000 0.305 206 V C -0.615 175.435 176.094 -0.074 0.000 1.043 206 V CA -0.801 61.445 62.300 -0.090 0.000 0.888 206 V CB 2.158 33.932 31.823 -0.081 0.000 0.995 206 V HN 0.618 nan 8.190 nan 0.000 0.429 207 K N 2.706 123.051 120.400 -0.092 0.000 2.324 207 K HA 0.820 5.155 4.320 0.026 0.000 0.253 207 K C -0.674 175.914 176.600 -0.020 0.000 0.932 207 K CA -0.214 56.040 56.287 -0.056 0.000 0.799 207 K CB 1.855 34.308 32.500 -0.078 0.000 1.154 207 K HN 1.021 nan 8.250 nan 0.000 0.425 208 S N 2.050 117.776 115.700 0.044 0.000 2.625 208 S HA 0.833 5.318 4.470 0.026 0.000 0.271 208 S C -1.884 172.845 174.600 0.215 0.000 1.161 208 S CA -0.754 57.502 58.200 0.092 0.000 0.820 208 S CB 0.734 63.935 63.200 0.002 0.000 1.137 208 S HN 0.436 nan 8.310 nan 0.000 0.470 209 F N 0.390 120.401 119.950 0.101 0.000 2.641 209 F HA 0.640 5.183 4.527 0.026 0.000 0.308 209 F C -1.423 174.466 175.800 0.148 0.000 1.105 209 F CA -0.896 57.166 58.000 0.104 0.000 0.964 209 F CB 0.828 39.887 39.000 0.099 0.000 1.294 209 F HN 0.545 nan 8.300 nan 0.000 0.442 210 N N 2.580 121.408 118.700 0.212 0.000 2.425 210 N HA 0.342 5.098 4.740 0.026 0.000 0.268 210 N C 0.578 176.258 175.510 0.283 0.000 0.991 210 N CA -0.934 52.188 53.050 0.120 0.000 0.931 210 N CB 2.065 40.599 38.487 0.080 0.000 1.130 210 N HN 0.756 nan 8.380 nan 0.000 0.493 211 R N 2.197 122.844 120.500 0.245 0.000 2.105 211 R HA -0.157 4.198 4.340 0.026 0.000 0.239 211 R C 0.708 177.114 176.300 0.177 0.000 1.135 211 R CA 1.622 57.893 56.100 0.285 0.000 0.967 211 R CB -0.080 30.304 30.300 0.139 0.000 0.861 211 R HN 0.655 nan 8.270 nan 0.000 0.442 212 N N 0.567 119.334 118.700 0.112 0.000 2.482 212 N HA -0.051 4.704 4.740 0.026 0.000 0.220 212 N C -0.956 174.605 175.510 0.085 0.000 1.255 212 N CA 0.330 53.427 53.050 0.079 0.000 0.850 212 N CB 0.243 38.758 38.487 0.048 0.000 1.127 212 N HN 0.278 nan 8.380 nan 0.000 0.475 213 E N 0.294 120.566 120.200 0.121 0.000 2.683 213 E HA 0.160 4.525 4.350 0.026 0.000 0.224 213 E C -0.368 176.289 176.600 0.095 0.000 1.046 213 E CA -0.636 55.828 56.400 0.106 0.000 0.811 213 E CB 0.567 30.345 29.700 0.129 0.000 1.296 213 E HN 0.294 nan 8.360 nan 0.000 0.421 214 C N 0.000 119.342 119.300 0.070 0.000 2.653 214 C HA 0.000 4.475 4.460 0.026 0.000 0.325 214 C CA 0.000 59.050 59.018 0.052 0.000 1.963 214 C CB 0.000 27.763 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568