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 1dle_1_B DATA FIRST_RESID 1 DATA SEQUENCE cGMVWEHRXX XXXXXXXXXK GTDYHKQPWQ AKISVSKGHE ScMGAVVSEY DATA SEQUENCE FVLTAAHcFT VHSIKVSVGG XXXXXXXXEK RDLEIEVVLF HPNYNIEFYD DATA SEQUENCE YDVALIKLKN KLKYGQTIRP IcLPKEELLP AQDIKALFVS EEEKXXXXXX DATA SEQUENCE XXXKLTRKEV YIKKKGScER DISEVVTPRF LcTGGADPNT CRGDSGGPLI DATA SEQUENCE VHKRSRFIQV GVISWGVDVV PAHARDFHIN LFQVLPWLKE KLQDEDLGFL 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.087 174.090 -0.005 0.000 1.270 1 c CA 0.000 56.306 56.329 -0.038 0.000 1.963 1 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 2 G N 2.139 110.946 108.800 0.011 0.000 2.198 2 G HA2 -0.200 3.765 3.960 0.009 0.000 0.260 2 G HA3 -0.200 3.765 3.960 0.009 0.000 0.260 2 G C -0.373 174.680 174.900 0.256 0.000 1.025 2 G CA 0.773 45.916 45.100 0.072 0.000 0.769 2 G HN 1.725 nan 8.290 nan 0.000 0.507 3 M N 0.722 120.448 119.600 0.209 0.000 2.321 3 M HA 0.630 5.116 4.480 0.009 0.000 0.315 3 M C 0.417 176.844 176.300 0.211 0.000 1.052 3 M CA -0.957 54.478 55.300 0.226 0.000 0.936 3 M CB 2.113 34.791 32.600 0.130 0.000 1.639 3 M HN 0.495 nan 8.290 nan 0.000 0.433 4 V N 2.213 122.269 119.914 0.238 0.000 3.096 4 V HA 0.569 4.694 4.120 0.009 0.000 0.319 4 V C -0.723 175.507 176.094 0.226 0.000 1.082 4 V CA -0.768 61.639 62.300 0.179 0.000 1.022 4 V CB 1.181 33.075 31.823 0.118 0.000 1.103 4 V HN 1.029 nan 8.190 nan 0.000 0.455 5 W N 1.836 123.157 121.300 0.035 0.000 2.443 5 W HA 0.161 4.826 4.660 0.009 0.000 0.335 5 W C 1.026 177.542 176.519 -0.004 0.000 1.382 5 W CA 0.070 57.448 57.345 0.054 0.000 1.305 5 W CB -0.162 29.394 29.460 0.159 0.000 1.283 5 W HN 0.821 nan 8.180 nan 0.000 0.567 6 E N 4.659 124.704 120.200 -0.260 0.000 2.301 6 E HA -0.059 4.297 4.350 0.009 0.000 0.195 6 E C -0.002 176.141 176.600 -0.762 0.000 1.171 6 E CA 0.208 56.362 56.400 -0.410 0.000 1.142 6 E CB -0.191 29.284 29.700 -0.375 0.000 1.218 6 E HN 0.342 nan 8.360 nan 0.000 0.448 7 H N -0.430 118.188 119.070 -0.753 0.000 2.869 7 H HA 0.460 5.021 4.556 0.009 0.000 0.342 7 H C 0.472 175.474 175.328 -0.543 0.000 1.250 7 H CA -0.649 54.827 56.048 -0.954 0.000 1.217 7 H CB 1.078 29.662 29.762 -1.964 0.000 1.917 7 H HN -0.016 nan 8.280 nan 0.000 0.586 21 G N 0.468 109.297 108.800 0.049 0.000 2.712 21 G HA2 -0.081 3.884 3.960 0.009 0.000 0.683 21 G HA3 -0.081 3.884 3.960 0.009 0.000 0.683 21 G C -0.166 174.710 174.900 -0.041 0.000 1.320 21 G CA -0.415 44.492 45.100 -0.322 0.000 0.847 21 G HN 0.959 nan 8.290 nan 0.000 0.553 22 T N -2.083 112.564 114.554 0.155 0.000 2.698 22 T HA 0.418 4.774 4.350 0.009 0.000 0.295 22 T C 1.063 175.818 174.700 0.091 0.000 1.007 22 T CA 0.853 63.042 62.100 0.148 0.000 0.980 22 T CB 0.721 69.687 68.868 0.164 0.000 1.036 22 T HN 0.464 nan 8.240 nan 0.000 0.526 23 D N -0.561 119.864 120.400 0.042 0.000 2.310 23 D HA -0.025 4.621 4.640 0.009 0.000 0.212 23 D C 1.191 177.287 176.300 -0.341 0.000 0.965 23 D CA 1.155 55.073 54.000 -0.135 0.000 0.879 23 D CB -0.247 40.446 40.800 -0.179 0.000 0.921 23 D HN 0.656 nan 8.370 nan 0.000 0.510 24 Y N -0.443 119.724 120.300 -0.222 0.000 2.482 24 Y HA 0.056 4.611 4.550 0.008 0.000 0.270 24 Y C 2.180 177.830 175.900 -0.417 0.000 1.152 24 Y CA 0.336 58.230 58.100 -0.342 0.000 1.292 24 Y CB 0.122 38.387 38.460 -0.325 0.000 1.070 24 Y HN 0.166 nan 8.280 nan 0.000 0.528 25 H N -0.378 118.567 119.070 -0.207 0.000 2.482 25 H HA 0.030 4.591 4.556 0.009 0.000 0.286 25 H C 1.491 176.728 175.328 -0.153 0.000 1.017 25 H CA 1.064 56.955 56.048 -0.262 0.000 1.322 25 H CB 0.478 30.005 29.762 -0.391 0.000 1.426 25 H HN 0.356 nan 8.280 nan 0.000 0.546 26 K N 0.470 120.802 120.400 -0.112 0.000 2.211 26 K HA -0.005 4.320 4.320 0.009 0.000 0.201 26 K C 0.233 176.481 176.600 -0.588 0.000 1.052 26 K CA 0.591 56.750 56.287 -0.214 0.000 0.973 26 K CB 0.432 32.835 32.500 -0.161 0.000 0.766 26 K HN 0.072 nan 8.250 nan 0.000 0.466 27 Q N -0.052 119.269 119.800 -0.798 0.000 3.122 27 Q HA 0.122 4.467 4.340 0.009 0.000 0.282 27 Q C -2.218 173.042 176.000 -1.233 0.000 0.947 27 Q CA -1.391 53.516 55.803 -1.492 0.000 0.812 27 Q CB 1.493 29.501 28.738 -1.217 0.000 1.333 27 Q HN -0.020 nan 8.270 nan 0.000 0.430 28 P HA -0.141 nan 4.420 nan 0.000 0.223 28 P C 0.370 177.521 177.300 -0.247 0.000 1.151 28 P CA 0.844 63.720 63.100 -0.374 0.000 0.787 28 P CB 0.045 31.612 31.700 -0.222 0.000 0.788 29 W N -0.399 120.829 121.300 -0.119 0.000 2.863 29 W HA 0.327 4.992 4.660 0.008 0.000 0.258 29 W C 0.656 177.160 176.519 -0.025 0.000 1.298 29 W CA -0.373 56.925 57.345 -0.078 0.000 1.451 29 W CB -1.560 27.841 29.460 -0.099 0.000 1.107 29 W HN -0.185 nan 8.180 nan 0.000 0.641 30 Q N 2.273 121.908 119.800 -0.276 0.000 2.311 30 Q HA 0.417 4.762 4.340 0.009 0.000 0.272 30 Q C -0.437 175.631 176.000 0.113 0.000 1.012 30 Q CA 0.562 56.324 55.803 -0.069 0.000 0.891 30 Q CB 0.905 29.417 28.738 -0.376 0.000 1.201 30 Q HN 0.274 nan 8.270 nan 0.000 0.391 31 A N 4.304 127.213 122.820 0.149 0.000 2.374 31 A HA 0.654 4.979 4.320 0.009 0.000 0.317 31 A C -1.094 176.567 177.584 0.128 0.000 1.094 31 A CA -0.829 51.298 52.037 0.149 0.000 0.765 31 A CB 1.244 20.325 19.000 0.135 0.000 1.268 31 A HN 0.709 nan 8.150 nan 0.000 0.438 32 K N 1.337 121.804 120.400 0.112 0.000 2.206 32 K HA 0.652 4.978 4.320 0.009 0.000 0.264 32 K C -1.433 175.203 176.600 0.060 0.000 0.967 32 K CA -0.124 56.215 56.287 0.086 0.000 0.844 32 K CB 1.801 34.354 32.500 0.088 0.000 1.099 32 K HN 0.605 nan 8.250 nan 0.000 0.441 33 I N 1.285 121.880 120.570 0.042 0.000 2.436 33 I HA 0.174 4.349 4.170 0.009 0.000 0.289 33 I C -0.529 175.589 176.117 0.002 0.000 1.010 33 I CA -0.457 60.856 61.300 0.022 0.000 1.098 33 I CB 2.141 40.136 38.000 -0.009 0.000 1.266 33 I HN 0.435 nan 8.210 nan 0.000 0.434 34 S N 5.335 121.040 115.700 0.008 0.000 2.605 34 S HA 0.749 5.224 4.470 0.009 0.000 0.308 34 S C -0.491 174.110 174.600 0.002 0.000 1.113 34 S CA -0.449 57.751 58.200 0.001 0.000 1.049 34 S CB 1.067 64.259 63.200 -0.013 0.000 1.001 34 S HN 0.310 nan 8.310 nan 0.000 0.480 35 V N 3.676 123.600 119.914 0.017 0.000 3.815 35 V HA 0.556 4.682 4.120 0.009 0.000 0.284 35 V C 1.515 177.643 176.094 0.057 0.000 1.266 35 V CA 0.219 62.550 62.300 0.052 0.000 0.923 35 V CB 0.690 32.554 31.823 0.067 0.000 1.267 35 V HN 1.528 nan 8.190 nan 0.000 0.461 36 S N -0.574 115.150 115.700 0.040 0.000 2.632 36 S HA -0.469 4.007 4.470 0.009 0.000 0.259 36 S C 0.854 175.418 174.600 -0.060 0.000 1.315 36 S CA 2.333 60.532 58.200 -0.001 0.000 1.535 36 S CB -1.507 61.694 63.200 0.002 0.000 1.985 36 S HN 1.046 nan 8.310 nan 0.000 0.699 37 K N -0.918 119.405 120.400 -0.129 0.000 3.533 37 K HA -0.125 4.201 4.320 0.009 0.000 0.289 37 K C 0.516 176.744 176.600 -0.619 0.000 1.317 37 K CA 0.879 56.916 56.287 -0.416 0.000 0.967 37 K CB -2.035 30.347 32.500 -0.198 0.000 1.323 37 K HN 1.027 nan 8.250 nan 0.000 0.477 38 G N 1.837 110.457 108.800 -0.301 0.000 3.343 38 G HA2 0.238 4.203 3.960 0.009 0.000 0.264 38 G HA3 0.238 4.203 3.960 0.009 0.000 0.264 38 G C -0.243 174.610 174.900 -0.078 0.000 0.884 38 G CA -0.290 44.707 45.100 -0.172 0.000 1.916 38 G HN 0.315 nan 8.290 nan 0.000 0.618 39 H N 0.604 119.697 119.070 0.039 0.000 2.771 39 H HA 0.189 4.750 4.556 0.007 0.000 0.364 39 H C 0.111 175.464 175.328 0.042 0.000 1.133 39 H CA -0.445 55.628 56.048 0.042 0.000 1.423 39 H CB 1.247 31.032 29.762 0.038 0.000 1.425 39 H HN 0.202 nan 8.280 nan 0.000 0.606 40 E N 1.053 121.358 120.200 0.174 0.000 2.313 40 E HA 0.262 4.617 4.350 0.009 0.000 0.272 40 E C -0.572 176.076 176.600 0.081 0.000 1.038 40 E CA -0.377 56.084 56.400 0.103 0.000 0.863 40 E CB 1.668 31.402 29.700 0.057 0.000 1.060 40 E HN 0.469 nan 8.360 nan 0.000 0.402 41 S N 1.035 116.775 115.700 0.067 0.000 2.594 41 S HA 0.566 5.041 4.470 0.009 0.000 0.296 41 S C -0.771 173.851 174.600 0.037 0.000 1.124 41 S CA -0.579 57.653 58.200 0.053 0.000 1.011 41 S CB 0.907 64.149 63.200 0.070 0.000 1.016 41 S HN 0.524 nan 8.310 nan 0.000 0.485 42 c N 2.973 121.579 118.600 0.009 0.000 3.332 42 c HA 0.663 5.238 4.570 0.009 0.000 0.329 42 c C -0.654 173.448 174.090 0.020 0.000 1.434 42 c CA -0.748 55.580 56.329 -0.003 0.000 1.314 42 c CB 1.777 44.228 42.510 -0.099 0.000 1.664 42 c HN 0.819 nan 8.230 nan 0.000 0.457 43 M N 0.539 120.162 119.600 0.037 0.000 2.719 43 M HA 0.724 5.209 4.480 0.009 0.000 0.291 43 M C 0.071 176.422 176.300 0.085 0.000 1.264 43 M CA -0.172 55.171 55.300 0.072 0.000 0.811 43 M CB 2.404 35.060 32.600 0.093 0.000 1.756 43 M HN 0.962 nan 8.290 nan 0.000 0.464 44 G N 0.111 108.984 108.800 0.122 0.000 2.682 44 G HA2 0.839 4.804 3.960 0.009 0.000 0.303 44 G HA3 0.839 4.804 3.960 0.009 0.000 0.303 44 G C -2.369 172.646 174.900 0.190 0.000 1.341 44 G CA -0.489 44.698 45.100 0.146 0.000 0.784 44 G HN 0.859 nan 8.290 nan 0.000 0.497 45 A N -0.736 122.201 122.820 0.195 0.000 2.422 45 A HA 0.701 5.026 4.320 0.009 0.000 0.302 45 A C -0.608 177.095 177.584 0.198 0.000 1.041 45 A CA -0.479 51.702 52.037 0.240 0.000 0.708 45 A CB 1.790 20.900 19.000 0.184 0.000 1.257 45 A HN 1.314 nan 8.150 nan 0.000 0.414 46 V N 2.879 122.923 119.914 0.215 0.000 2.529 46 V HA 0.188 4.314 4.120 0.009 0.000 0.292 46 V C 1.256 177.443 176.094 0.156 0.000 1.028 46 V CA 0.969 63.381 62.300 0.187 0.000 1.074 46 V CB 1.020 32.947 31.823 0.174 0.000 0.958 46 V HN 1.187 nan 8.190 nan 0.000 0.481 47 V N 1.588 121.603 119.914 0.170 0.000 3.432 47 V HA 0.516 4.641 4.120 0.009 0.000 0.298 47 V C 0.364 176.551 176.094 0.157 0.000 1.464 47 V CA 0.625 62.998 62.300 0.121 0.000 1.046 47 V CB -0.075 31.808 31.823 0.100 0.000 0.887 47 V HN 0.933 nan 8.190 nan 0.000 0.441 48 S N -0.835 115.015 115.700 0.250 0.000 2.663 48 S HA 0.369 4.844 4.470 0.009 0.000 0.264 48 S C -0.043 174.752 174.600 0.326 0.000 1.112 48 S CA 0.087 58.473 58.200 0.309 0.000 0.823 48 S CB 1.218 64.583 63.200 0.275 0.000 1.111 48 S HN 0.051 nan 8.310 nan 0.000 0.476 49 E N -0.203 120.097 120.200 0.167 0.000 2.338 49 E HA 0.131 4.487 4.350 0.009 0.000 0.197 49 E C 0.394 176.878 176.600 -0.194 0.000 1.007 49 E CA 1.314 57.637 56.400 -0.130 0.000 0.849 49 E CB -0.278 29.151 29.700 -0.453 0.000 0.774 49 E HN 0.627 nan 8.360 nan 0.000 0.506 50 Y N -1.903 118.475 120.300 0.130 0.000 2.500 50 Y HA 0.281 4.836 4.550 0.008 0.000 0.246 50 Y C -0.228 175.530 175.900 -0.237 0.000 1.146 50 Y CA -0.559 57.520 58.100 -0.035 0.000 1.230 50 Y CB 0.759 39.203 38.460 -0.027 0.000 1.214 50 Y HN -0.128 nan 8.280 nan 0.000 0.526 51 F N -0.809 119.228 119.950 0.146 0.000 2.588 51 F HA 0.622 5.155 4.527 0.009 0.000 0.314 51 F C -0.770 175.082 175.800 0.088 0.000 1.069 51 F CA -1.599 56.455 58.000 0.089 0.000 0.931 51 F CB 1.759 40.788 39.000 0.048 0.000 1.260 51 F HN -0.573 nan 8.300 nan 0.000 0.465 52 V N 3.661 123.728 119.914 0.255 0.000 2.482 52 V HA 0.393 4.518 4.120 0.009 0.000 0.295 52 V C -1.099 175.122 176.094 0.213 0.000 1.026 52 V CA -0.660 61.761 62.300 0.201 0.000 0.856 52 V CB 1.877 33.789 31.823 0.149 0.000 1.001 52 V HN 0.551 nan 8.190 nan 0.000 0.424 53 L N 5.223 126.566 121.223 0.201 0.000 2.312 53 L HA 0.879 5.224 4.340 0.009 0.000 0.281 53 L C 0.118 177.102 176.870 0.189 0.000 1.070 53 L CA 1.253 56.215 54.840 0.204 0.000 0.805 53 L CB 1.634 43.797 42.059 0.174 0.000 1.174 53 L HN 0.868 nan 8.230 nan 0.000 0.434 54 T N 2.878 117.554 114.554 0.203 0.000 2.637 54 T HA 0.766 5.121 4.350 0.009 0.000 0.303 54 T C -1.416 173.358 174.700 0.123 0.000 1.288 54 T CA -0.039 62.151 62.100 0.150 0.000 1.040 54 T CB 0.619 69.571 68.868 0.140 0.000 1.644 54 T HN 0.882 nan 8.240 nan 0.000 0.480 55 A N 0.455 123.278 122.820 0.006 0.000 2.327 55 A HA 0.748 5.073 4.320 0.009 0.000 0.283 55 A C 1.450 178.989 177.584 -0.074 0.000 1.127 55 A CA 0.288 52.274 52.037 -0.086 0.000 0.810 55 A CB 0.390 19.203 19.000 -0.313 0.000 1.066 55 A HN 1.248 nan 8.150 nan 0.000 0.492 56 A N 1.124 123.903 122.820 -0.069 0.000 1.930 56 A HA -0.134 4.192 4.320 0.009 0.000 0.217 56 A C 1.763 179.416 177.584 0.114 0.000 1.175 56 A CA 1.681 53.725 52.037 0.012 0.000 0.627 56 A CB -1.025 17.574 19.000 -0.668 0.000 0.815 56 A HN 1.090 nan 8.150 nan 0.000 0.443 57 H N -1.668 117.464 119.070 0.103 0.000 2.545 57 H HA -0.085 4.475 4.556 0.008 0.000 0.282 57 H C 1.732 177.149 175.328 0.149 0.000 1.020 57 H CA 1.234 57.437 56.048 0.258 0.000 1.243 57 H CB -0.673 29.331 29.762 0.403 0.000 1.377 57 H HN 0.439 nan 8.280 nan 0.000 0.581 58 c N 0.782 119.202 118.600 -0.301 0.000 2.435 58 c HA -0.019 4.556 4.570 0.009 0.000 0.279 58 c C 0.959 174.839 174.090 -0.350 0.000 1.321 58 c CA 0.055 56.146 56.329 -0.396 0.000 1.752 58 c CB -1.385 40.657 42.510 -0.780 0.000 1.959 58 c HN 0.364 nan 8.230 nan 0.000 0.500 59 F N 2.079 122.147 119.950 0.197 0.000 2.515 59 F HA 0.199 4.730 4.527 0.007 0.000 0.353 59 F C 1.523 177.444 175.800 0.201 0.000 1.213 59 F CA -0.138 58.004 58.000 0.236 0.000 1.194 59 F CB -0.255 38.984 39.000 0.399 0.000 1.488 59 F HN 0.154 nan 8.300 nan 0.000 0.619 60 T N -2.078 112.620 114.554 0.240 0.000 3.069 60 T HA 0.336 4.691 4.350 0.009 0.000 0.252 60 T C 0.678 175.473 174.700 0.159 0.000 1.053 60 T CA 0.082 62.292 62.100 0.184 0.000 0.964 60 T CB -0.198 68.758 68.868 0.147 0.000 1.005 60 T HN 0.239 nan 8.240 nan 0.000 0.532 61 V N 0.098 120.126 119.914 0.189 0.000 6.943 61 V HA 0.259 4.385 4.120 0.009 0.000 0.278 61 V C 1.136 177.337 176.094 0.178 0.000 1.688 61 V CA -0.625 61.769 62.300 0.157 0.000 0.601 61 V CB 0.034 31.944 31.823 0.145 0.000 1.621 61 V HN 0.328 nan 8.190 nan 0.000 0.359 62 H N 0.110 119.196 119.070 0.027 0.000 3.345 62 H HA -0.216 4.345 4.556 0.009 0.000 0.314 62 H C 1.744 177.087 175.328 0.024 0.000 0.916 62 H CA 1.714 57.775 56.048 0.021 0.000 1.229 62 H CB -0.980 28.792 29.762 0.018 0.000 1.377 62 H HN 0.434 nan 8.280 nan 0.000 0.327 63 S N -0.298 115.473 115.700 0.119 0.000 2.523 63 S HA 0.264 4.739 4.470 0.009 0.000 0.217 63 S C 0.942 175.594 174.600 0.085 0.000 0.996 63 S CA -0.265 57.993 58.200 0.097 0.000 0.921 63 S CB 1.083 64.349 63.200 0.110 0.000 0.829 63 S HN 0.182 nan 8.310 nan 0.000 0.495 64 I N 2.999 123.625 120.570 0.093 0.000 2.328 64 I HA 0.296 4.471 4.170 0.009 0.000 0.287 64 I C -0.613 175.551 176.117 0.077 0.000 1.012 64 I CA -0.569 60.804 61.300 0.121 0.000 1.195 64 I CB 0.937 39.053 38.000 0.193 0.000 1.350 64 I HN -0.237 nan 8.210 nan 0.000 0.464 65 K N 6.776 127.208 120.400 0.054 0.000 2.281 65 K HA 0.517 4.843 4.320 0.009 0.000 0.272 65 K C -0.780 175.844 176.600 0.040 0.000 1.048 65 K CA -0.563 55.742 56.287 0.031 0.000 0.898 65 K CB 2.083 34.584 32.500 0.002 0.000 1.128 65 K HN 0.268 nan 8.250 nan 0.000 0.460 66 V N 1.977 121.915 119.914 0.040 0.000 2.448 66 V HA 0.475 4.600 4.120 0.009 0.000 0.295 66 V C -0.023 176.083 176.094 0.020 0.000 1.025 66 V CA -0.787 61.540 62.300 0.046 0.000 0.859 66 V CB 1.509 33.369 31.823 0.062 0.000 0.988 66 V HN 0.861 nan 8.190 nan 0.000 0.431 67 S N 3.717 119.427 115.700 0.016 0.000 2.595 67 S HA 0.956 5.431 4.470 0.009 0.000 0.281 67 S C -0.705 173.886 174.600 -0.015 0.000 1.117 67 S CA -0.534 57.656 58.200 -0.018 0.000 0.873 67 S CB 2.162 65.335 63.200 -0.045 0.000 1.108 67 S HN 1.415 nan 8.310 nan 0.000 0.477 68 V N -2.374 117.501 119.914 -0.064 0.000 3.156 68 V HA 0.928 5.053 4.120 0.009 0.000 0.310 68 V C 0.994 176.939 176.094 -0.250 0.000 1.234 68 V CA -0.406 61.856 62.300 -0.063 0.000 1.065 68 V CB 0.488 32.313 31.823 0.004 0.000 1.088 68 V HN 2.295 nan 8.190 nan 0.000 0.451 69 G N -0.326 108.320 108.800 -0.256 0.000 2.309 69 G HA2 0.190 4.155 3.960 0.009 0.000 0.286 69 G HA3 0.190 4.155 3.960 0.009 0.000 0.286 69 G C 1.648 175.948 174.900 -1.000 0.000 1.002 69 G CA 1.185 46.015 45.100 -0.451 0.000 0.786 69 G HN 3.145 nan 8.290 nan 0.000 0.511 80 K N 0.471 120.802 120.400 -0.115 0.000 2.308 80 K HA 0.117 4.442 4.320 0.009 0.000 0.197 80 K C 0.577 177.142 176.600 -0.060 0.000 1.049 80 K CA 0.457 56.696 56.287 -0.079 0.000 0.991 80 K CB -0.001 32.462 32.500 -0.062 0.000 0.836 80 K HN 0.478 nan 8.250 nan 0.000 0.500 81 R N 1.661 122.125 120.500 -0.060 0.000 2.643 81 R HA 0.141 4.487 4.340 0.009 0.000 0.270 81 R C -0.749 175.528 176.300 -0.038 0.000 1.061 81 R CA 0.111 56.185 56.100 -0.043 0.000 1.107 81 R CB 0.352 30.627 30.300 -0.042 0.000 0.999 81 R HN -0.165 nan 8.270 nan 0.000 0.460 82 D N 3.420 123.807 120.400 -0.023 0.000 2.198 82 D HA 0.210 4.856 4.640 0.009 0.000 0.245 82 D C 0.019 176.311 176.300 -0.013 0.000 1.079 82 D CA -0.418 53.574 54.000 -0.013 0.000 0.854 82 D CB 1.630 42.428 40.800 -0.002 0.000 1.148 82 D HN 0.375 nan 8.370 nan 0.000 0.456 83 L N 1.754 122.969 121.223 -0.012 0.000 2.349 83 L HA 0.133 4.478 4.340 0.009 0.000 0.275 83 L C 1.127 177.987 176.870 -0.017 0.000 1.115 83 L CA -0.551 54.279 54.840 -0.017 0.000 0.820 83 L CB 0.711 42.758 42.059 -0.019 0.000 1.135 83 L HN 0.162 nan 8.230 nan 0.000 0.445 84 E N 3.159 123.346 120.200 -0.022 0.000 2.415 84 E HA 0.178 4.534 4.350 0.009 0.000 0.263 84 E C -0.543 176.033 176.600 -0.040 0.000 0.995 84 E CA 0.331 56.714 56.400 -0.029 0.000 0.915 84 E CB 0.887 30.572 29.700 -0.026 0.000 0.951 84 E HN 0.352 nan 8.360 nan 0.000 0.449 85 I N 2.895 123.433 120.570 -0.053 0.000 2.377 85 I HA 0.084 4.259 4.170 0.009 0.000 0.293 85 I C 1.563 177.627 176.117 -0.089 0.000 0.987 85 I CA -0.227 61.029 61.300 -0.074 0.000 1.185 85 I CB 1.660 39.619 38.000 -0.068 0.000 1.341 85 I HN 0.593 nan 8.210 nan 0.000 0.455 86 E N 4.913 125.045 120.200 -0.113 0.000 2.060 86 E HA 0.073 4.428 4.350 0.009 0.000 0.189 86 E C -0.141 176.392 176.600 -0.112 0.000 0.974 86 E CA 0.741 57.073 56.400 -0.113 0.000 0.808 86 E CB 0.950 30.564 29.700 -0.143 0.000 0.768 86 E HN 0.396 nan 8.360 nan 0.000 0.453 87 V N -0.034 119.794 119.914 -0.142 0.000 3.236 87 V HA 0.274 4.399 4.120 0.009 0.000 0.287 87 V C -1.827 174.152 176.094 -0.192 0.000 1.491 87 V CA -0.877 61.346 62.300 -0.129 0.000 1.037 87 V CB 2.245 34.015 31.823 -0.088 0.000 1.160 87 V HN -0.080 nan 8.190 nan 0.000 0.453 88 V N 5.937 125.707 119.914 -0.240 0.000 2.357 88 V HA 0.525 4.650 4.120 0.009 0.000 0.284 88 V C -0.241 175.568 176.094 -0.475 0.000 1.018 88 V CA -0.475 61.535 62.300 -0.484 0.000 0.841 88 V CB 1.391 32.698 31.823 -0.860 0.000 0.991 88 V HN 0.656 nan 8.190 nan 0.000 0.437 89 L N 5.670 126.702 121.223 -0.318 0.000 2.264 89 L HA 0.551 4.897 4.340 0.009 0.000 0.289 89 L C -0.710 176.107 176.870 -0.089 0.000 1.044 89 L CA -0.093 54.714 54.840 -0.056 0.000 0.807 89 L CB 0.728 42.887 42.059 0.167 0.000 1.192 89 L HN 0.441 nan 8.230 nan 0.000 0.425 90 F N 0.706 120.743 119.950 0.145 0.000 2.404 90 F HA 0.280 4.813 4.527 0.009 0.000 0.339 90 F C 0.720 176.466 175.800 -0.090 0.000 1.105 90 F CA -0.708 57.312 58.000 0.035 0.000 1.087 90 F CB 0.691 39.709 39.000 0.028 0.000 1.143 90 F HN 0.422 nan 8.300 nan 0.000 0.491 91 H N 5.440 124.265 119.070 -0.408 0.000 3.064 91 H HA 0.013 4.574 4.556 0.008 0.000 0.329 91 H C -1.428 173.735 175.328 -0.276 0.000 1.020 91 H CA -0.792 54.733 56.048 -0.871 0.000 1.402 91 H CB 0.942 30.198 29.762 -0.843 0.000 1.379 91 H HN 0.295 nan 8.280 nan 0.000 0.594 92 P HA -0.166 nan 4.420 nan 0.000 0.218 92 P C 0.135 177.380 177.300 -0.092 0.000 1.148 92 P CA 1.429 64.395 63.100 -0.223 0.000 0.822 92 P CB 0.371 31.909 31.700 -0.270 0.000 0.784 93 N N -1.976 116.710 118.700 -0.023 0.000 2.398 93 N HA -0.014 4.731 4.740 0.009 0.000 0.188 93 N C 0.242 175.790 175.510 0.064 0.000 1.122 93 N CA -0.166 52.820 53.050 -0.106 0.000 0.866 93 N CB -0.738 37.347 38.487 -0.670 0.000 0.970 93 N HN 0.206 nan 8.380 nan 0.000 0.462 94 Y N 1.754 122.083 120.300 0.049 0.000 2.465 94 Y HA 0.286 4.840 4.550 0.007 0.000 0.331 94 Y C -0.187 175.734 175.900 0.035 0.000 1.102 94 Y CA -0.373 57.767 58.100 0.066 0.000 1.358 94 Y CB 0.256 38.774 38.460 0.097 0.000 1.213 94 Y HN -0.043 nan 8.280 nan 0.000 0.525 95 N N 7.474 125.855 118.700 -0.532 0.000 2.827 95 N HA 0.110 4.855 4.740 0.009 0.000 0.240 95 N C -1.103 174.142 175.510 -0.442 0.000 1.352 95 N CA -0.408 52.389 53.050 -0.422 0.000 0.760 95 N CB 0.248 38.666 38.487 -0.114 0.000 1.426 95 N HN 0.843 nan 8.380 nan 0.000 0.561 96 I N 0.660 120.784 120.570 -0.743 0.000 3.381 96 I HA 0.049 4.225 4.170 0.009 0.000 0.275 96 I C 0.304 176.268 176.117 -0.254 0.000 1.252 96 I CA 0.113 61.106 61.300 -0.511 0.000 1.292 96 I CB 0.630 38.355 38.000 -0.459 0.000 1.396 96 I HN 0.363 nan 8.210 nan 0.000 0.637 97 E N 4.284 124.387 120.200 -0.161 0.000 2.115 97 E HA 0.179 4.534 4.350 0.009 0.000 0.282 97 E C -1.387 174.977 176.600 -0.393 0.000 0.987 97 E CA -0.424 55.786 56.400 -0.318 0.000 0.797 97 E CB 1.332 30.817 29.700 -0.358 0.000 1.086 97 E HN 0.271 nan 8.360 nan 0.000 0.397 98 F N 3.122 122.733 119.950 -0.565 0.000 2.411 98 F HA 0.236 4.768 4.527 0.008 0.000 0.352 98 F C -0.635 174.896 175.800 -0.449 0.000 1.123 98 F CA -1.036 56.714 58.000 -0.416 0.000 1.044 98 F CB 0.382 39.232 39.000 -0.249 0.000 1.135 98 F HN 0.410 nan 8.300 nan 0.000 0.461 99 Y N 2.419 122.458 120.300 -0.436 0.000 2.658 99 Y HA 0.167 4.722 4.550 0.008 0.000 0.276 99 Y C 0.507 176.426 175.900 0.032 0.000 1.167 99 Y CA -0.670 57.379 58.100 -0.085 0.000 1.230 99 Y CB -0.335 38.120 38.460 -0.009 0.000 1.144 99 Y HN 0.430 nan 8.280 nan 0.000 0.529 100 D N -0.140 119.937 120.400 -0.537 0.000 2.424 100 D HA -0.084 4.561 4.640 0.009 0.000 0.244 100 D C -0.033 176.186 176.300 -0.134 0.000 1.134 100 D CA 0.755 54.453 54.000 -0.503 0.000 0.881 100 D CB 0.265 40.643 40.800 -0.704 0.000 1.191 100 D HN 0.343 nan 8.370 nan 0.000 0.445 101 Y N 0.390 120.496 120.300 -0.324 0.000 3.929 101 Y HA -0.279 4.276 4.550 0.008 0.000 0.225 101 Y C 0.423 176.238 175.900 -0.141 0.000 1.200 101 Y CA 0.558 58.434 58.100 -0.374 0.000 1.791 101 Y CB -1.500 36.675 38.460 -0.474 0.000 1.561 101 Y HN 0.410 nan 8.280 nan 0.000 0.657 102 D N 1.548 122.008 120.400 0.099 0.000 2.671 102 D HA 0.367 5.012 4.640 0.009 0.000 0.228 102 D C -0.245 176.058 176.300 0.006 0.000 1.102 102 D CA 0.425 54.504 54.000 0.131 0.000 1.044 102 D CB -0.349 40.738 40.800 0.477 0.000 1.113 102 D HN 0.191 nan 8.370 nan 0.000 0.480 103 V N -0.857 118.991 119.914 -0.109 0.000 2.971 103 V HA 0.997 5.123 4.120 0.009 0.000 0.309 103 V C -0.615 175.436 176.094 -0.072 0.000 1.130 103 V CA -1.099 61.178 62.300 -0.039 0.000 0.964 103 V CB 1.435 33.266 31.823 0.013 0.000 1.029 103 V HN 0.283 nan 8.190 nan 0.000 0.427 104 A N 3.363 126.282 122.820 0.166 0.000 2.594 104 A HA 0.908 5.234 4.320 0.009 0.000 0.295 104 A C -1.545 176.238 177.584 0.332 0.000 1.071 104 A CA -0.690 51.466 52.037 0.199 0.000 0.685 104 A CB 1.861 20.790 19.000 -0.118 0.000 1.285 104 A HN 1.061 nan 8.150 nan 0.000 0.405 105 L N 1.944 123.337 121.223 0.285 0.000 2.313 105 L HA 0.512 4.857 4.340 0.009 0.000 0.283 105 L C -0.700 176.202 176.870 0.054 0.000 1.013 105 L CA -0.305 54.665 54.840 0.217 0.000 0.816 105 L CB 1.629 43.813 42.059 0.209 0.000 1.236 105 L HN 0.598 nan 8.230 nan 0.000 0.419 106 I N 3.948 124.546 120.570 0.047 0.000 2.301 106 I HA 0.192 4.367 4.170 0.009 0.000 0.292 106 I C 0.260 176.256 176.117 -0.202 0.000 1.046 106 I CA -0.275 60.971 61.300 -0.090 0.000 1.282 106 I CB 0.857 38.860 38.000 0.004 0.000 1.409 106 I HN 0.529 nan 8.210 nan 0.000 0.484 107 K N 7.778 127.948 120.400 -0.383 0.000 2.248 107 K HA 0.472 4.798 4.320 0.009 0.000 0.281 107 K C -0.774 175.597 176.600 -0.381 0.000 1.054 107 K CA -0.547 55.286 56.287 -0.757 0.000 0.903 107 K CB 0.758 32.785 32.500 -0.788 0.000 1.077 107 K HN 0.544 nan 8.250 nan 0.000 0.474 108 L N 4.775 125.833 121.223 -0.274 0.000 2.375 108 L HA 0.216 4.562 4.340 0.009 0.000 0.271 108 L C 1.385 178.257 176.870 0.004 0.000 1.107 108 L CA -0.427 54.361 54.840 -0.088 0.000 0.806 108 L CB 1.054 43.091 42.059 -0.037 0.000 1.146 108 L HN 0.675 nan 8.230 nan 0.000 0.447 109 K N 0.819 121.216 120.400 -0.005 0.000 2.062 109 K HA 0.007 4.333 4.320 0.009 0.000 0.205 109 K C 0.166 176.845 176.600 0.132 0.000 1.051 109 K CA 0.870 57.171 56.287 0.023 0.000 0.941 109 K CB 0.057 32.549 32.500 -0.013 0.000 0.719 109 K HN 0.543 nan 8.250 nan 0.000 0.440 110 N N 1.792 120.535 118.700 0.072 0.000 2.430 110 N HA 0.058 4.803 4.740 0.009 0.000 0.292 110 N C -0.794 174.643 175.510 -0.123 0.000 1.051 110 N CA -0.241 52.826 53.050 0.028 0.000 0.917 110 N CB 1.564 40.037 38.487 -0.023 0.000 1.164 110 N HN 0.010 nan 8.380 nan 0.000 0.484 111 K N 1.876 122.085 120.400 -0.319 0.000 2.412 111 K HA 0.068 4.393 4.320 0.009 0.000 0.281 111 K C -0.259 176.105 176.600 -0.392 0.000 1.027 111 K CA -0.473 55.382 56.287 -0.721 0.000 0.989 111 K CB 0.422 32.504 32.500 -0.696 0.000 0.935 111 K HN 0.270 nan 8.250 nan 0.000 0.475 112 L N 4.168 125.172 121.223 -0.365 0.000 2.439 112 L HA 0.111 4.456 4.340 0.009 0.000 0.269 112 L C 0.118 176.832 176.870 -0.260 0.000 1.179 112 L CA 0.783 55.500 54.840 -0.204 0.000 0.828 112 L CB 0.678 42.699 42.059 -0.063 0.000 1.106 112 L HN 0.559 nan 8.230 nan 0.000 0.467 113 K N 3.829 124.147 120.400 -0.136 0.000 2.404 113 K HA 0.278 4.604 4.320 0.009 0.000 0.257 113 K C -1.089 175.531 176.600 0.032 0.000 1.026 113 K CA -0.350 55.863 56.287 -0.122 0.000 0.951 113 K CB 0.522 32.973 32.500 -0.082 0.000 1.203 113 K HN 0.419 nan 8.250 nan 0.000 0.446 114 Y N 1.116 121.393 120.300 -0.038 0.000 2.717 114 Y HA 0.025 4.580 4.550 0.008 0.000 0.330 114 Y C 1.353 177.242 175.900 -0.018 0.000 1.217 114 Y CA -0.503 57.584 58.100 -0.020 0.000 1.506 114 Y CB 0.728 39.188 38.460 0.000 0.000 1.268 114 Y HN 0.706 nan 8.280 nan 0.000 0.561 115 G N 1.614 110.493 108.800 0.131 0.000 3.058 115 G HA2 0.179 4.144 3.960 0.009 0.000 0.282 115 G HA3 0.179 4.144 3.960 0.009 0.000 0.282 115 G C -0.341 174.561 174.900 0.003 0.000 1.248 115 G CA -0.635 44.494 45.100 0.049 0.000 0.822 115 G HN 0.570 nan 8.290 nan 0.000 0.579 116 Q N -0.682 119.084 119.800 -0.057 0.000 2.432 116 Q HA 0.047 4.392 4.340 0.009 0.000 0.205 116 Q C 1.821 177.582 176.000 -0.399 0.000 0.945 116 Q CA 1.446 57.171 55.803 -0.129 0.000 0.924 116 Q CB 0.277 28.925 28.738 -0.148 0.000 1.016 116 Q HN 0.579 nan 8.270 nan 0.000 0.503 117 T N -3.062 111.261 114.554 -0.386 0.000 3.040 117 T HA 0.379 4.735 4.350 0.009 0.000 0.266 117 T C 0.372 174.958 174.700 -0.190 0.000 1.005 117 T CA -0.224 61.623 62.100 -0.421 0.000 0.906 117 T CB 0.334 68.903 68.868 -0.498 0.000 1.082 117 T HN -0.030 nan 8.240 nan 0.000 0.531 118 I N 1.556 122.054 120.570 -0.121 0.000 2.529 118 I HA 0.528 4.704 4.170 0.009 0.000 0.284 118 I C -0.862 175.217 176.117 -0.065 0.000 1.088 118 I CA -0.829 60.446 61.300 -0.042 0.000 1.062 118 I CB 1.815 39.826 38.000 0.019 0.000 1.218 118 I HN -0.012 nan 8.210 nan 0.000 0.442 119 R N 6.115 126.528 120.500 -0.144 0.000 2.643 119 R HA 0.500 4.845 4.340 0.009 0.000 0.269 119 R C -2.911 173.235 176.300 -0.258 0.000 1.037 119 R CA -1.748 54.126 56.100 -0.377 0.000 0.894 119 R CB 2.610 32.794 30.300 -0.193 0.000 1.238 119 R HN 0.185 nan 8.270 nan 0.000 0.459 120 P HA 0.162 nan 4.420 nan 0.000 0.274 120 P C -0.677 176.602 177.300 -0.034 0.000 1.237 120 P CA -0.254 62.763 63.100 -0.139 0.000 0.793 120 P CB 1.002 32.616 31.700 -0.143 0.000 0.977 121 I N 0.662 121.214 120.570 -0.031 0.000 2.707 121 I HA 0.299 4.474 4.170 0.009 0.000 0.309 121 I C -0.386 175.640 176.117 -0.152 0.000 1.001 121 I CA -0.825 60.366 61.300 -0.180 0.000 1.129 121 I CB 1.278 39.005 38.000 -0.455 0.000 1.308 121 I HN 0.316 nan 8.210 nan 0.000 0.466 122 c N 6.329 124.827 118.600 -0.171 0.000 2.601 122 c HA 0.423 4.999 4.570 0.009 0.000 0.409 122 c C 0.219 174.206 174.090 -0.172 0.000 1.293 122 c CA -0.557 55.681 56.329 -0.151 0.000 2.101 122 c CB -0.401 42.032 42.510 -0.129 0.000 2.639 122 c HN 0.509 nan 8.230 nan 0.000 0.592 123 L N 3.767 124.869 121.223 -0.202 0.000 2.334 123 L HA 0.449 4.794 4.340 0.009 0.000 0.272 123 L C -2.074 174.622 176.870 -0.289 0.000 1.020 123 L CA -1.711 52.998 54.840 -0.218 0.000 0.812 123 L CB 1.441 43.387 42.059 -0.187 0.000 1.264 123 L HN 0.327 nan 8.230 nan 0.000 0.439 124 P HA 0.078 nan 4.420 nan 0.000 0.274 124 P C -0.375 176.712 177.300 -0.356 0.000 1.264 124 P CA -0.104 62.692 63.100 -0.506 0.000 0.795 124 P CB 0.835 31.845 31.700 -1.151 0.000 1.064 125 K N -0.354 120.053 120.400 0.011 0.000 3.019 125 K HA 0.002 4.327 4.320 0.009 0.000 0.192 125 K C 1.596 177.989 176.600 -0.345 0.000 1.680 125 K CA 0.030 55.985 56.287 -0.554 0.000 1.375 125 K CB -0.250 31.906 32.500 -0.573 0.000 1.968 125 K HN 0.128 nan 8.250 nan 0.000 0.624 126 E N 1.610 121.711 120.200 -0.165 0.000 2.150 126 E HA -0.176 4.179 4.350 0.009 0.000 0.193 126 E C 1.546 178.096 176.600 -0.083 0.000 0.985 126 E CA 1.663 57.995 56.400 -0.114 0.000 0.814 126 E CB 0.171 29.832 29.700 -0.065 0.000 0.752 126 E HN 0.334 nan 8.360 nan 0.000 0.466 127 E N -0.210 119.956 120.200 -0.057 0.000 2.107 127 E HA -0.044 4.311 4.350 0.009 0.000 0.191 127 E C 1.765 178.344 176.600 -0.034 0.000 0.982 127 E CA 1.173 57.553 56.400 -0.033 0.000 0.809 127 E CB -0.161 29.534 29.700 -0.007 0.000 0.756 127 E HN 0.414 nan 8.360 nan 0.000 0.459 128 L N -0.702 120.501 121.223 -0.034 0.000 2.253 128 L HA 0.201 4.546 4.340 0.009 0.000 0.205 128 L C 0.750 177.582 176.870 -0.063 0.000 1.078 128 L CA 0.316 55.150 54.840 -0.010 0.000 0.805 128 L CB 0.259 42.391 42.059 0.121 0.000 0.963 128 L HN 0.046 nan 8.230 nan 0.000 0.459 129 L N 1.947 123.072 121.223 -0.163 0.000 2.679 129 L HA 0.324 4.669 4.340 0.009 0.000 0.238 129 L C -2.259 174.526 176.870 -0.141 0.000 1.330 129 L CA -1.531 53.210 54.840 -0.165 0.000 0.935 129 L CB 0.534 42.431 42.059 -0.271 0.000 1.243 129 L HN -0.072 nan 8.230 nan 0.000 0.484 130 P HA 0.041 nan 4.420 nan 0.000 0.272 130 P C 0.012 177.284 177.300 -0.047 0.000 1.240 130 P CA -0.372 62.689 63.100 -0.065 0.000 0.791 130 P CB 1.312 32.985 31.700 -0.044 0.000 0.978 131 A N 1.783 124.582 122.820 -0.035 0.000 3.051 131 A HA 0.162 4.487 4.320 0.009 0.000 0.257 131 A C 0.799 178.379 177.584 -0.007 0.000 1.785 131 A CA 0.075 52.100 52.037 -0.020 0.000 1.420 131 A CB -1.223 17.767 19.000 -0.016 0.000 1.063 131 A HN 0.616 nan 8.150 nan 0.000 0.630 132 Q N -0.963 118.835 119.800 -0.002 0.000 2.878 132 Q HA 0.398 4.743 4.340 0.009 0.000 0.341 132 Q C -1.700 174.318 176.000 0.030 0.000 0.824 132 Q CA -1.127 54.683 55.803 0.012 0.000 0.811 132 Q CB 0.595 29.341 28.738 0.012 0.000 1.364 132 Q HN 0.128 nan 8.270 nan 0.000 0.514 133 D N 1.298 121.732 120.400 0.057 0.000 2.365 133 D HA 0.364 5.010 4.640 0.009 0.000 0.237 133 D C -0.553 175.837 176.300 0.152 0.000 1.190 133 D CA 0.056 54.126 54.000 0.117 0.000 0.867 133 D CB 0.489 41.368 40.800 0.133 0.000 1.050 133 D HN 0.316 nan 8.370 nan 0.000 0.491 134 I N 1.978 122.597 120.570 0.081 0.000 2.371 134 I HA 0.115 4.291 4.170 0.009 0.000 0.290 134 I C 0.970 177.015 176.117 -0.121 0.000 1.028 134 I CA -0.550 60.748 61.300 -0.003 0.000 1.345 134 I CB 0.852 38.832 38.000 -0.032 0.000 1.407 134 I HN -0.101 nan 8.210 nan 0.000 0.501 135 K N 5.096 125.356 120.400 -0.234 0.000 2.379 135 K HA 0.602 4.927 4.320 0.009 0.000 0.284 135 K C -0.446 175.974 176.600 -0.300 0.000 1.044 135 K CA 0.048 56.021 56.287 -0.522 0.000 0.974 135 K CB 0.668 32.930 32.500 -0.396 0.000 0.962 135 K HN 0.814 nan 8.250 nan 0.000 0.474 136 A N 3.213 125.854 122.820 -0.299 0.000 2.568 136 A HA 0.770 5.095 4.320 0.009 0.000 0.291 136 A C -1.826 175.708 177.584 -0.083 0.000 1.159 136 A CA -0.887 51.067 52.037 -0.138 0.000 0.679 136 A CB 0.885 19.819 19.000 -0.110 0.000 1.285 136 A HN 0.620 nan 8.150 nan 0.000 0.428 137 L N -2.318 118.908 121.223 0.004 0.000 2.568 137 L HA 1.026 5.371 4.340 0.009 0.000 0.257 137 L C -0.866 176.097 176.870 0.156 0.000 1.024 137 L CA -0.721 54.140 54.840 0.034 0.000 0.854 137 L CB 1.566 43.640 42.059 0.025 0.000 1.460 137 L HN 1.321 nan 8.230 nan 0.000 0.409 138 F N -1.152 118.827 119.950 0.049 0.000 2.643 138 F HA 0.933 5.465 4.527 0.009 0.000 0.314 138 F C -1.338 174.514 175.800 0.087 0.000 1.096 138 F CA -1.384 56.661 58.000 0.075 0.000 0.953 138 F CB 1.479 40.523 39.000 0.073 0.000 1.345 138 F HN 0.319 nan 8.300 nan 0.000 0.468 139 V N 1.881 121.956 119.914 0.269 0.000 2.394 139 V HA 0.568 4.693 4.120 0.009 0.000 0.282 139 V C -0.247 175.962 176.094 0.191 0.000 1.031 139 V CA -0.357 62.002 62.300 0.098 0.000 0.881 139 V CB 0.895 32.761 31.823 0.071 0.000 0.982 139 V HN 0.893 nan 8.190 nan 0.000 0.451 140 S N 3.402 119.137 115.700 0.057 0.000 2.532 140 S HA 0.542 5.017 4.470 0.009 0.000 0.301 140 S C -0.718 173.914 174.600 0.054 0.000 1.083 140 S CA -0.643 57.643 58.200 0.144 0.000 1.025 140 S CB 1.528 64.832 63.200 0.172 0.000 1.056 140 S HN 0.879 nan 8.310 nan 0.000 0.494 141 E N 2.542 122.786 120.200 0.073 0.000 2.145 141 E HA 0.387 4.742 4.350 0.009 0.000 0.270 141 E C -1.313 175.317 176.600 0.049 0.000 0.906 141 E CA -0.329 56.096 56.400 0.042 0.000 0.761 141 E CB 0.769 30.496 29.700 0.045 0.000 1.116 141 E HN 0.639 nan 8.360 nan 0.000 0.408 142 E N 3.957 124.178 120.200 0.034 0.000 2.287 142 E HA 0.111 4.467 4.350 0.009 0.000 0.274 142 E C -1.076 175.539 176.600 0.026 0.000 0.896 142 E CA -0.679 55.742 56.400 0.035 0.000 0.788 142 E CB 1.541 31.262 29.700 0.036 0.000 1.244 142 E HN 0.486 nan 8.360 nan 0.000 0.408 143 E N 3.047 123.263 120.200 0.028 0.000 2.340 143 E HA -0.203 4.152 4.350 0.009 0.000 0.240 143 E C -0.424 176.190 176.600 0.023 0.000 1.154 143 E CA 0.828 57.242 56.400 0.024 0.000 0.717 143 E CB -1.249 28.462 29.700 0.019 0.000 1.250 143 E HN 0.692 nan 8.360 nan 0.000 0.386 155 L N 3.013 124.199 121.223 -0.062 0.000 2.289 155 L HA 0.575 4.920 4.340 0.009 0.000 0.285 155 L C -0.473 176.335 176.870 -0.102 0.000 1.049 155 L CA -0.558 54.219 54.840 -0.105 0.000 0.804 155 L CB 1.945 43.870 42.059 -0.223 0.000 1.195 155 L HN 0.676 nan 8.230 nan 0.000 0.428 156 T N 2.188 116.687 114.554 -0.091 0.000 2.933 156 T HA 0.408 4.763 4.350 0.009 0.000 0.305 156 T C -0.424 174.197 174.700 -0.133 0.000 1.092 156 T CA -0.814 61.229 62.100 -0.094 0.000 1.008 156 T CB 1.886 70.713 68.868 -0.069 0.000 1.102 156 T HN 0.444 nan 8.240 nan 0.000 0.469 157 R N 2.119 122.546 120.500 -0.122 0.000 2.340 157 R HA 0.407 4.752 4.340 0.009 0.000 0.300 157 R C -0.240 175.917 176.300 -0.239 0.000 1.069 157 R CA -0.643 55.368 56.100 -0.149 0.000 0.984 157 R CB 0.533 30.809 30.300 -0.040 0.000 1.003 157 R HN 0.194 nan 8.270 nan 0.000 0.459 158 K N 3.200 123.312 120.400 -0.480 0.000 2.425 158 K HA 0.188 4.513 4.320 0.009 0.000 0.259 158 K C -0.507 175.864 176.600 -0.382 0.000 0.978 158 K CA -0.554 55.401 56.287 -0.552 0.000 0.883 158 K CB 1.789 33.610 32.500 -1.131 0.000 1.110 158 K HN 0.456 nan 8.250 nan 0.000 0.436 159 E N 2.681 122.788 120.200 -0.155 0.000 2.223 159 E HA 0.186 4.541 4.350 0.009 0.000 0.282 159 E C 0.441 177.036 176.600 -0.007 0.000 1.046 159 E CA -0.321 56.033 56.400 -0.077 0.000 0.857 159 E CB 1.191 30.868 29.700 -0.038 0.000 1.055 159 E HN 0.391 nan 8.360 nan 0.000 0.409 160 V N 0.888 120.792 119.914 -0.017 0.000 3.145 160 V HA 0.612 4.737 4.120 0.009 0.000 0.311 160 V C -1.152 174.895 176.094 -0.078 0.000 1.238 160 V CA -0.932 61.421 62.300 0.089 0.000 1.066 160 V CB 1.457 33.392 31.823 0.186 0.000 1.144 160 V HN 0.469 nan 8.190 nan 0.000 0.465 161 Y N 0.089 120.397 120.300 0.014 0.000 2.346 161 Y HA 0.663 5.218 4.550 0.009 0.000 0.332 161 Y C 0.009 175.892 175.900 -0.027 0.000 0.985 161 Y CA -0.693 57.401 58.100 -0.009 0.000 1.112 161 Y CB 1.825 40.279 38.460 -0.010 0.000 1.170 161 Y HN 0.537 nan 8.280 nan 0.000 0.447 162 I N 4.800 125.404 120.570 0.056 0.000 2.396 162 I HA 0.173 4.349 4.170 0.009 0.000 0.289 162 I C -0.038 176.105 176.117 0.043 0.000 1.056 162 I CA -0.443 60.865 61.300 0.013 0.000 1.365 162 I CB 0.595 38.578 38.000 -0.027 0.000 1.407 162 I HN 0.492 nan 8.210 nan 0.000 0.509 163 K N 4.574 124.987 120.400 0.023 0.000 2.362 163 K HA 0.346 4.671 4.320 0.009 0.000 0.245 163 K C 0.725 177.338 176.600 0.022 0.000 1.040 163 K CA -0.590 55.711 56.287 0.024 0.000 0.961 163 K CB 0.263 32.768 32.500 0.008 0.000 1.252 163 K HN 0.339 nan 8.250 nan 0.000 0.503 164 K N -0.360 120.048 120.400 0.014 0.000 3.451 164 K HA -0.414 3.911 4.320 0.009 0.000 0.306 164 K C 1.256 177.870 176.600 0.023 0.000 1.215 164 K CA 1.876 58.172 56.287 0.014 0.000 1.003 164 K CB -0.743 31.760 32.500 0.005 0.000 1.303 164 K HN 0.546 nan 8.250 nan 0.000 0.412 165 K N 0.657 121.074 120.400 0.028 0.000 2.015 165 K HA -0.229 4.096 4.320 0.009 0.000 0.216 165 K C 2.187 178.821 176.600 0.057 0.000 1.052 165 K CA 2.261 58.573 56.287 0.042 0.000 0.937 165 K CB -0.528 32.000 32.500 0.047 0.000 0.719 165 K HN 0.403 nan 8.250 nan 0.000 0.446 166 G N 0.318 109.151 108.800 0.054 0.000 2.491 166 G HA2 -0.359 3.606 3.960 0.009 0.000 0.218 166 G HA3 -0.359 3.606 3.960 0.009 0.000 0.218 166 G C 1.561 176.497 174.900 0.061 0.000 1.180 166 G CA 1.684 46.820 45.100 0.060 0.000 0.774 166 G HN 0.557 nan 8.290 nan 0.000 0.562 167 S N -0.749 114.980 115.700 0.048 0.000 2.419 167 S HA -0.170 4.305 4.470 0.009 0.000 0.233 167 S C 2.356 176.989 174.600 0.056 0.000 1.016 167 S CA 1.374 59.604 58.200 0.049 0.000 0.974 167 S CB -0.910 62.314 63.200 0.040 0.000 0.786 167 S HN 0.449 nan 8.310 nan 0.000 0.492 168 c N 2.189 120.818 118.600 0.048 0.000 2.476 168 c HA 0.049 4.624 4.570 0.009 0.000 0.278 168 c C 2.722 176.874 174.090 0.103 0.000 1.274 168 c CA 1.056 57.401 56.329 0.027 0.000 1.713 168 c CB -1.266 41.227 42.510 -0.027 0.000 2.039 168 c HN 0.692 nan 8.230 nan 0.000 0.484 169 E N 0.034 120.333 120.200 0.165 0.000 2.110 169 E HA -0.185 4.170 4.350 0.009 0.000 0.193 169 E C 2.303 179.025 176.600 0.203 0.000 0.988 169 E CA 0.935 57.512 56.400 0.294 0.000 0.804 169 E CB -0.272 29.566 29.700 0.230 0.000 0.745 169 E HN 0.625 nan 8.360 nan 0.000 0.458 170 R N 0.984 121.556 120.500 0.120 0.000 2.193 170 R HA -0.081 4.264 4.340 0.009 0.000 0.229 170 R C 0.666 176.993 176.300 0.044 0.000 1.110 170 R CA 0.712 56.854 56.100 0.070 0.000 0.988 170 R CB -0.057 30.270 30.300 0.046 0.000 0.871 170 R HN 0.097 nan 8.270 nan 0.000 0.458 171 D N 0.189 120.626 120.400 0.063 0.000 2.644 171 D HA 0.011 4.656 4.640 0.009 0.000 0.252 171 D C 0.840 177.177 176.300 0.062 0.000 1.254 171 D CA 0.659 54.654 54.000 -0.008 0.000 0.884 171 D CB 0.321 41.132 40.800 0.019 0.000 1.034 171 D HN 0.199 nan 8.370 nan 0.000 0.473 172 I N -1.709 118.870 120.570 0.015 0.000 4.398 172 I HA -0.227 3.948 4.170 0.009 0.000 0.348 172 I C 1.914 178.060 176.117 0.047 0.000 0.572 172 I CA 0.487 61.801 61.300 0.023 0.000 1.398 172 I CB -1.227 36.793 38.000 0.035 0.000 3.478 172 I HN 0.028 nan 8.210 nan 0.000 1.028 173 S N 1.448 117.182 115.700 0.057 0.000 2.440 173 S HA -0.130 4.345 4.470 0.009 0.000 0.238 173 S C 1.333 175.994 174.600 0.102 0.000 1.010 173 S CA 1.697 59.948 58.200 0.087 0.000 0.972 173 S CB -0.451 62.793 63.200 0.073 0.000 0.774 173 S HN 0.612 nan 8.310 nan 0.000 0.501 174 E N 0.824 121.057 120.200 0.055 0.000 2.285 174 E HA -0.028 4.328 4.350 0.009 0.000 0.194 174 E C 2.095 178.753 176.600 0.098 0.000 0.997 174 E CA 1.254 57.671 56.400 0.028 0.000 0.845 174 E CB -0.146 29.518 29.700 -0.060 0.000 0.782 174 E HN 0.737 nan 8.360 nan 0.000 0.491 175 V N -2.215 117.758 119.914 0.100 0.000 3.263 175 V HA 0.124 4.249 4.120 0.009 0.000 0.248 175 V C 0.959 177.138 176.094 0.141 0.000 1.145 175 V CA -0.154 62.212 62.300 0.111 0.000 1.107 175 V CB 0.554 32.312 31.823 -0.109 0.000 0.797 175 V HN -0.133 nan 8.190 nan 0.000 0.467 176 V N 3.649 123.651 119.914 0.146 0.000 2.275 176 V HA 0.466 4.591 4.120 0.009 0.000 0.272 176 V C 0.560 176.855 176.094 0.336 0.000 1.028 176 V CA 0.390 62.801 62.300 0.185 0.000 0.810 176 V CB 0.527 32.381 31.823 0.052 0.000 1.043 176 V HN 0.693 nan 8.190 nan 0.000 0.453 177 T N 2.587 117.458 114.554 0.528 0.000 2.902 177 T HA 0.409 4.764 4.350 0.009 0.000 0.280 177 T C -1.886 172.955 174.700 0.234 0.000 0.992 177 T CA -2.134 60.158 62.100 0.320 0.000 1.015 177 T CB 1.576 70.575 68.868 0.218 0.000 1.044 177 T HN 0.331 nan 8.240 nan 0.000 0.520 178 P HA 0.130 nan 4.420 nan 0.000 0.242 178 P C 0.750 178.039 177.300 -0.018 0.000 1.198 178 P CA 0.302 63.445 63.100 0.071 0.000 0.756 178 P CB -0.008 31.727 31.700 0.057 0.000 0.911 179 R N -1.774 118.621 120.500 -0.175 0.000 2.334 179 R HA 0.275 4.620 4.340 0.009 0.000 0.216 179 R C 0.035 176.087 176.300 -0.414 0.000 0.905 179 R CA 0.018 55.872 56.100 -0.410 0.000 1.064 179 R CB -0.246 29.542 30.300 -0.854 0.000 1.046 179 R HN 0.151 nan 8.270 nan 0.000 0.508 180 F N -0.209 119.781 119.950 0.066 0.000 2.480 180 F HA 0.452 4.984 4.527 0.008 0.000 0.329 180 F C 0.008 175.897 175.800 0.147 0.000 1.091 180 F CA -1.097 56.992 58.000 0.148 0.000 0.972 180 F CB 1.427 40.582 39.000 0.259 0.000 1.150 180 F HN -0.318 nan 8.300 nan 0.000 0.467 181 L N 2.602 124.044 121.223 0.366 0.000 2.325 181 L HA 0.499 4.845 4.340 0.009 0.000 0.278 181 L C -0.834 176.123 176.870 0.144 0.000 1.023 181 L CA -0.743 54.223 54.840 0.210 0.000 0.811 181 L CB 1.780 43.921 42.059 0.137 0.000 1.249 181 L HN 0.615 nan 8.230 nan 0.000 0.431 182 c N 2.365 120.958 118.600 -0.013 0.000 2.345 182 c HA 0.795 5.370 4.570 0.009 0.000 0.323 182 c C 0.516 174.491 174.090 -0.192 0.000 1.276 182 c CA -0.157 55.988 56.329 -0.307 0.000 1.543 182 c CB 0.649 42.996 42.510 -0.272 0.000 2.211 182 c HN 0.944 nan 8.230 nan 0.000 0.493 183 T N 2.305 116.718 114.554 -0.236 0.000 2.773 183 T HA 0.938 5.293 4.350 0.009 0.000 0.278 183 T C 0.144 174.767 174.700 -0.130 0.000 1.011 183 T CA 0.390 62.440 62.100 -0.084 0.000 1.014 183 T CB 1.102 69.996 68.868 0.044 0.000 1.293 183 T HN 2.394 nan 8.240 nan 0.000 0.554 184 G N -1.435 107.353 108.800 -0.021 0.000 2.712 184 G HA2 0.364 4.329 3.960 0.009 0.000 0.683 184 G HA3 0.364 4.329 3.960 0.009 0.000 0.683 184 G C 0.655 175.546 174.900 -0.015 0.000 1.320 184 G CA 0.539 45.627 45.100 -0.021 0.000 0.847 184 G HN 2.533 nan 8.290 nan 0.000 0.553 185 G N -1.453 107.347 108.800 0.000 0.000 2.345 185 G HA2 0.269 4.235 3.960 0.009 0.000 0.218 185 G HA3 0.269 4.235 3.960 0.009 0.000 0.218 185 G C 0.994 175.894 174.900 0.001 0.000 1.058 185 G CA 1.213 46.315 45.100 0.003 0.000 0.632 185 G HN 2.640 nan 8.290 nan 0.000 0.508 186 A N 1.316 124.123 122.820 -0.023 0.000 2.736 186 A HA 0.600 4.925 4.320 0.009 0.000 0.335 186 A C -0.478 177.135 177.584 0.048 0.000 1.446 186 A CA -0.119 51.923 52.037 0.009 0.000 1.028 186 A CB 0.114 19.118 19.000 0.006 0.000 1.154 186 A HN 0.208 nan 8.150 nan 0.000 0.507 187 D N 4.142 124.583 120.400 0.069 0.000 2.383 187 D HA 0.319 4.964 4.640 0.009 0.000 0.252 187 D C -1.817 174.552 176.300 0.115 0.000 1.166 187 D CA -0.777 53.295 54.000 0.119 0.000 0.879 187 D CB 0.985 41.866 40.800 0.134 0.000 1.164 187 D HN 0.356 nan 8.370 nan 0.000 0.462 188 P HA 0.044 nan 4.420 nan 0.000 0.271 188 P C -0.414 177.033 177.300 0.246 0.000 1.233 188 P CA -0.304 62.890 63.100 0.156 0.000 0.789 188 P CB 0.994 32.763 31.700 0.116 0.000 0.951 189 N N -0.416 118.417 118.700 0.223 0.000 2.335 189 N HA 0.221 4.966 4.740 0.009 0.000 0.304 189 N C -0.168 175.460 175.510 0.196 0.000 1.135 189 N CA -0.256 52.886 53.050 0.154 0.000 0.817 189 N CB 1.622 40.144 38.487 0.058 0.000 1.294 189 N HN 0.436 nan 8.380 nan 0.000 0.497 190 T N -1.252 113.248 114.554 -0.091 0.000 2.930 190 T HA 0.221 4.577 4.350 0.009 0.000 0.306 190 T C 0.638 175.336 174.700 -0.005 0.000 1.045 190 T CA -0.339 61.637 62.100 -0.207 0.000 1.134 190 T CB -0.108 68.478 68.868 -0.471 0.000 0.961 190 T HN 0.342 nan 8.240 nan 0.000 0.545 191 C N 3.299 122.643 119.300 0.074 0.000 2.382 191 C HA 0.494 4.959 4.460 0.009 0.000 0.363 191 C C 2.320 177.338 174.990 0.046 0.000 1.213 191 C CA -0.851 58.210 59.018 0.071 0.000 2.363 191 C CB 0.861 28.660 27.740 0.099 0.000 2.397 191 C HN 1.205 nan 8.230 nan 0.000 0.573 192 R N 1.304 121.832 120.500 0.046 0.000 2.112 192 R HA -0.157 4.188 4.340 0.009 0.000 0.242 192 R C 1.938 178.276 176.300 0.063 0.000 1.137 192 R CA 2.495 58.625 56.100 0.049 0.000 0.944 192 R CB -0.919 29.411 30.300 0.050 0.000 0.857 192 R HN 0.954 nan 8.270 nan 0.000 0.435 193 G N -0.117 108.723 108.800 0.066 0.000 2.498 193 G HA2 -0.194 3.772 3.960 0.009 0.000 0.219 193 G HA3 -0.194 3.772 3.960 0.009 0.000 0.219 193 G C 0.662 175.607 174.900 0.075 0.000 1.119 193 G CA 0.809 45.951 45.100 0.070 0.000 0.766 193 G HN 0.439 nan 8.290 nan 0.000 0.552 194 D N 0.231 120.679 120.400 0.080 0.000 2.323 194 D HA 0.025 4.670 4.640 0.009 0.000 0.209 194 D C 1.508 177.846 176.300 0.065 0.000 0.973 194 D CA 0.164 54.220 54.000 0.092 0.000 0.874 194 D CB -0.016 40.858 40.800 0.123 0.000 0.930 194 D HN 0.186 nan 8.370 nan 0.000 0.521 195 S N -0.666 115.071 115.700 0.062 0.000 2.573 195 S HA 0.186 4.661 4.470 0.009 0.000 0.297 195 S C 1.524 176.162 174.600 0.062 0.000 1.280 195 S CA 1.127 59.383 58.200 0.092 0.000 1.061 195 S CB 0.285 63.609 63.200 0.207 0.000 0.812 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 3.147 111.984 108.800 0.061 0.000 2.268 196 G HA2 -0.185 3.780 3.960 0.009 0.000 0.240 196 G HA3 -0.185 3.780 3.960 0.009 0.000 0.240 196 G C 0.576 175.527 174.900 0.084 0.000 1.010 196 G CA 0.202 45.318 45.100 0.028 0.000 0.618 196 G HN 1.332 nan 8.290 nan 0.000 0.516 197 G N 1.113 109.975 108.800 0.103 0.000 2.594 197 G HA2 0.530 4.495 3.960 0.009 0.000 0.243 197 G HA3 0.530 4.495 3.960 0.009 0.000 0.243 197 G C -1.895 173.099 174.900 0.157 0.000 1.229 197 G CA -0.190 44.997 45.100 0.145 0.000 0.843 197 G HN 0.312 nan 8.290 nan 0.000 0.578 198 P HA 0.167 nan 4.420 nan 0.000 0.271 198 P C -0.499 176.879 177.300 0.130 0.000 1.216 198 P CA -0.487 62.681 63.100 0.113 0.000 0.776 198 P CB 1.183 32.907 31.700 0.039 0.000 0.881 199 L N 4.522 125.787 121.223 0.069 0.000 2.265 199 L HA 0.456 4.801 4.340 0.009 0.000 0.289 199 L C -0.742 176.121 176.870 -0.012 0.000 1.033 199 L CA -0.178 54.668 54.840 0.010 0.000 0.814 199 L CB -0.147 41.803 42.059 -0.181 0.000 1.203 199 L HN 0.222 nan 8.230 nan 0.000 0.423 200 I N 5.000 125.578 120.570 0.014 0.000 2.603 200 I HA 0.467 4.642 4.170 0.009 0.000 0.300 200 I C -0.723 175.387 176.117 -0.011 0.000 1.017 200 I CA -1.087 60.201 61.300 -0.020 0.000 1.098 200 I CB 2.161 40.154 38.000 -0.012 0.000 1.279 200 I HN 0.185 nan 8.210 nan 0.000 0.437 201 V N 4.148 124.041 119.914 -0.034 0.000 2.370 201 V HA 0.214 4.339 4.120 0.009 0.000 0.283 201 V C -0.289 175.767 176.094 -0.064 0.000 1.023 201 V CA -0.474 61.801 62.300 -0.041 0.000 0.857 201 V CB 1.099 32.902 31.823 -0.033 0.000 0.985 201 V HN 0.644 nan 8.190 nan 0.000 0.443 202 H N 5.737 124.674 119.070 -0.221 0.000 2.640 202 H HA 0.512 5.074 4.556 0.009 0.000 0.297 202 H C -0.347 174.798 175.328 -0.305 0.000 1.073 202 H CA -0.478 55.321 56.048 -0.416 0.000 1.305 202 H CB 0.492 30.006 29.762 -0.412 0.000 1.404 202 H HN 0.550 nan 8.280 nan 0.000 0.459 203 K N 3.442 123.770 120.400 -0.120 0.000 2.498 203 K HA 0.215 4.540 4.320 0.009 0.000 0.254 203 K C -0.232 176.293 176.600 -0.126 0.000 0.933 203 K CA -1.059 55.141 56.287 -0.145 0.000 0.806 203 K CB 1.715 34.158 32.500 -0.095 0.000 1.301 203 K HN 0.653 nan 8.250 nan 0.000 0.432 204 R N 0.738 121.159 120.500 -0.132 0.000 3.405 204 R HA -0.184 4.161 4.340 0.009 0.000 0.258 204 R C -0.662 175.596 176.300 -0.070 0.000 1.030 204 R CA 1.059 57.104 56.100 -0.092 0.000 0.691 204 R CB -2.919 27.345 30.300 -0.060 0.000 1.093 204 R HN 0.945 nan 8.270 nan 0.000 0.448 205 S N -1.678 113.964 115.700 -0.097 0.000 3.561 205 S HA -0.211 4.264 4.470 0.009 0.000 0.318 205 S C 0.172 174.793 174.600 0.034 0.000 1.181 205 S CA 1.554 59.765 58.200 0.018 0.000 0.916 205 S CB -0.478 62.743 63.200 0.034 0.000 0.966 205 S HN 0.432 nan 8.310 nan 0.000 0.550 206 R N -0.656 119.801 120.500 -0.072 0.000 2.795 206 R HA 0.653 4.998 4.340 0.009 0.000 0.275 206 R C -1.007 175.101 176.300 -0.320 0.000 0.981 206 R CA -0.602 55.453 56.100 -0.074 0.000 0.917 206 R CB 0.718 31.006 30.300 -0.020 0.000 1.202 206 R HN 0.143 nan 8.270 nan 0.000 0.469 207 F N 2.467 122.332 119.950 -0.142 0.000 2.411 207 F HA 0.457 4.989 4.527 0.009 0.000 0.352 207 F C 0.303 175.909 175.800 -0.323 0.000 1.123 207 F CA -0.775 57.039 58.000 -0.310 0.000 1.044 207 F CB 1.129 39.763 39.000 -0.609 0.000 1.135 207 F HN 0.066 nan 8.300 nan 0.000 0.461 208 I N 3.097 123.588 120.570 -0.133 0.000 2.389 208 I HA 0.238 4.414 4.170 0.009 0.000 0.288 208 I C -0.160 175.874 176.117 -0.138 0.000 0.999 208 I CA -0.935 60.285 61.300 -0.132 0.000 1.129 208 I CB 1.390 39.343 38.000 -0.078 0.000 1.288 208 I HN 0.632 nan 8.210 nan 0.000 0.444 209 Q N 4.799 124.496 119.800 -0.172 0.000 2.293 209 Q HA 0.289 4.634 4.340 0.009 0.000 0.263 209 Q C 0.484 176.441 176.000 -0.072 0.000 1.002 209 Q CA -0.202 55.522 55.803 -0.133 0.000 0.910 209 Q CB 1.393 30.045 28.738 -0.143 0.000 1.185 209 Q HN 0.684 nan 8.270 nan 0.000 0.401 210 V N 0.825 120.730 119.914 -0.015 0.000 3.621 210 V HA 0.553 4.679 4.120 0.009 0.000 0.263 210 V C 0.506 176.644 176.094 0.072 0.000 1.272 210 V CA 0.649 62.985 62.300 0.061 0.000 1.080 210 V CB 0.476 32.380 31.823 0.136 0.000 0.816 210 V HN 0.642 nan 8.190 nan 0.000 0.451 211 G N -0.745 108.081 108.800 0.043 0.000 2.687 211 G HA2 0.604 4.570 3.960 0.009 0.000 0.291 211 G HA3 0.604 4.570 3.960 0.009 0.000 0.291 211 G C -1.938 173.028 174.900 0.110 0.000 1.420 211 G CA -0.466 44.685 45.100 0.085 0.000 0.796 211 G HN 0.164 nan 8.290 nan 0.000 0.485 212 V N 0.951 120.964 119.914 0.165 0.000 2.444 212 V HA 0.350 4.475 4.120 0.009 0.000 0.294 212 V C 0.168 176.398 176.094 0.226 0.000 1.022 212 V CA -0.557 61.846 62.300 0.173 0.000 0.850 212 V CB 1.393 33.305 31.823 0.148 0.000 0.992 212 V HN 0.635 nan 8.190 nan 0.000 0.426 213 I N 3.695 124.393 120.570 0.215 0.000 2.741 213 I HA 0.005 4.180 4.170 0.009 0.000 0.288 213 I C 1.269 177.449 176.117 0.105 0.000 1.192 213 I CA 0.922 62.293 61.300 0.118 0.000 1.426 213 I CB 0.993 39.010 38.000 0.028 0.000 1.367 213 I HN 0.781 nan 8.210 nan 0.000 0.563 214 S N 7.392 123.125 115.700 0.055 0.000 2.979 214 S HA 0.243 4.718 4.470 0.009 0.000 0.243 214 S C -0.266 174.402 174.600 0.113 0.000 1.036 214 S CA -0.311 58.057 58.200 0.279 0.000 0.846 214 S CB 0.485 64.012 63.200 0.545 0.000 0.806 214 S HN 0.740 nan 8.310 nan 0.000 0.568 215 W N -0.094 121.014 121.300 -0.319 0.000 2.940 215 W HA 0.691 5.356 4.660 0.009 0.000 0.394 215 W C -0.348 176.024 176.519 -0.245 0.000 1.155 215 W CA -0.531 56.536 57.345 -0.464 0.000 1.165 215 W CB 0.292 29.205 29.460 -0.911 0.000 1.492 215 W HN 0.434 nan 8.180 nan 0.000 0.593 216 G N -0.755 108.060 108.800 0.024 0.000 2.550 216 G HA2 0.395 4.361 3.960 0.009 0.000 0.293 216 G HA3 0.395 4.361 3.960 0.009 0.000 0.293 216 G C -0.941 174.036 174.900 0.127 0.000 1.402 216 G CA -0.265 44.802 45.100 -0.056 0.000 0.784 216 G HN 0.463 nan 8.290 nan 0.000 0.482 217 V N -0.215 119.748 119.914 0.082 0.000 2.871 217 V HA 0.135 4.260 4.120 0.009 0.000 0.256 217 V C 0.374 176.513 176.094 0.076 0.000 1.082 217 V CA 1.888 64.256 62.300 0.113 0.000 1.105 217 V CB 0.027 31.910 31.823 0.101 0.000 0.713 217 V HN 0.614 nan 8.190 nan 0.000 0.473 218 D N 0.324 120.740 120.400 0.026 0.000 2.575 218 D HA 0.387 5.032 4.640 0.009 0.000 0.250 218 D C -0.433 175.887 176.300 0.033 0.000 1.279 218 D CA -0.179 53.837 54.000 0.026 0.000 0.925 218 D CB 1.954 42.771 40.800 0.027 0.000 1.261 218 D HN 0.085 nan 8.370 nan 0.000 0.567 219 V N 0.833 120.770 119.914 0.038 0.000 3.234 219 V HA 0.559 4.684 4.120 0.009 0.000 0.317 219 V C 0.570 176.689 176.094 0.042 0.000 1.081 219 V CA -0.850 61.473 62.300 0.039 0.000 1.037 219 V CB 1.062 32.910 31.823 0.041 0.000 1.148 219 V HN 0.288 nan 8.190 nan 0.000 0.453 220 V N 3.364 123.281 119.914 0.005 0.000 2.899 220 V HA -0.062 4.063 4.120 0.009 0.000 0.293 220 V C -0.443 175.594 176.094 -0.095 0.000 1.114 220 V CA 0.661 62.900 62.300 -0.101 0.000 1.270 220 V CB -0.390 31.278 31.823 -0.258 0.000 0.814 220 V HN 1.023 nan 8.190 nan 0.000 0.457 221 P HA -0.158 nan 4.420 nan 0.000 0.216 221 P C 1.456 178.735 177.300 -0.036 0.000 1.153 221 P CA 1.749 64.831 63.100 -0.030 0.000 0.848 221 P CB 0.207 31.890 31.700 -0.028 0.000 0.787 222 A N -0.479 122.282 122.820 -0.099 0.000 2.194 222 A HA -0.203 4.122 4.320 0.009 0.000 0.220 222 A C 1.736 179.358 177.584 0.063 0.000 1.162 222 A CA 1.478 53.477 52.037 -0.062 0.000 0.674 222 A CB -1.381 17.546 19.000 -0.122 0.000 0.789 222 A HN 0.251 nan 8.150 nan 0.000 0.470 223 H N -1.134 117.941 119.070 0.007 0.000 2.575 223 H HA 0.395 4.956 4.556 0.009 0.000 0.267 223 H C 1.151 176.484 175.328 0.009 0.000 0.966 223 H CA -0.127 55.930 56.048 0.016 0.000 1.165 223 H CB -0.184 29.593 29.762 0.026 0.000 1.433 223 H HN 0.404 nan 8.280 nan 0.000 0.544 224 A N 2.905 125.791 122.820 0.111 0.000 2.981 224 A HA 0.172 4.497 4.320 0.009 0.000 0.280 224 A C 0.188 177.762 177.584 -0.017 0.000 1.797 224 A CA -0.226 51.839 52.037 0.047 0.000 1.456 224 A CB -0.536 18.483 19.000 0.033 0.000 1.057 224 A HN 0.047 nan 8.150 nan 0.000 0.602 225 R N 1.500 121.966 120.500 -0.056 0.000 2.540 225 R HA 0.536 4.881 4.340 0.009 0.000 0.287 225 R C -1.298 174.772 176.300 -0.384 0.000 0.980 225 R CA -0.664 55.295 56.100 -0.235 0.000 0.966 225 R CB 1.087 31.212 30.300 -0.291 0.000 1.106 225 R HN 0.461 nan 8.270 nan 0.000 0.480 226 D N 1.402 121.453 120.400 -0.581 0.000 2.481 226 D HA 0.435 5.081 4.640 0.009 0.000 0.244 226 D C -0.666 174.940 176.300 -1.156 0.000 1.057 226 D CA -0.252 53.339 54.000 -0.681 0.000 0.848 226 D CB 1.497 42.012 40.800 -0.474 0.000 1.388 226 D HN 0.161 nan 8.370 nan 0.000 0.475 227 F N 1.052 120.347 119.950 -1.092 0.000 2.508 227 F HA 0.375 4.907 4.527 0.009 0.000 0.325 227 F C 0.605 175.913 175.800 -0.820 0.000 1.090 227 F CA -0.590 56.798 58.000 -1.020 0.000 0.945 227 F CB 1.620 39.534 39.000 -1.810 0.000 1.156 227 F HN 0.116 nan 8.300 nan 0.000 0.463 228 H N 3.360 122.508 119.070 0.131 0.000 2.717 228 H HA 0.386 4.948 4.556 0.009 0.000 0.366 228 H C -0.717 174.776 175.328 0.275 0.000 1.132 228 H CA -0.916 55.242 56.048 0.183 0.000 1.180 228 H CB 2.416 32.207 29.762 0.047 0.000 1.678 228 H HN 0.291 nan 8.280 nan 0.000 0.537 229 I N 2.746 123.480 120.570 0.272 0.000 2.517 229 I HA -0.110 4.066 4.170 0.009 0.000 0.285 229 I C 0.935 177.088 176.117 0.061 0.000 1.106 229 I CA -0.069 61.235 61.300 0.007 0.000 1.402 229 I CB -0.394 37.572 38.000 -0.057 0.000 1.399 229 I HN 0.496 nan 8.210 nan 0.000 0.535 230 N N 7.199 125.916 118.700 0.028 0.000 2.416 230 N HA 0.051 4.796 4.740 0.009 0.000 0.265 230 N C 0.930 176.504 175.510 0.107 0.000 1.195 230 N CA 0.042 53.155 53.050 0.105 0.000 0.943 230 N CB 0.718 39.271 38.487 0.111 0.000 1.115 230 N HN 0.510 nan 8.380 nan 0.000 0.481 231 L N 2.825 124.116 121.223 0.113 0.000 2.265 231 L HA -0.146 4.199 4.340 0.009 0.000 0.215 231 L C 1.244 178.133 176.870 0.032 0.000 1.117 231 L CA 0.887 55.761 54.840 0.056 0.000 0.782 231 L CB -0.372 41.676 42.059 -0.018 0.000 0.914 231 L HN 0.493 nan 8.230 nan 0.000 0.441 232 F N -0.237 119.749 119.950 0.060 0.000 2.451 232 F HA -0.134 4.399 4.527 0.009 0.000 0.299 232 F C 2.398 178.240 175.800 0.069 0.000 1.101 232 F CA 0.836 58.875 58.000 0.065 0.000 1.436 232 F CB -0.095 38.931 39.000 0.043 0.000 1.074 232 F HN 0.124 nan 8.300 nan 0.000 0.553 233 Q N 0.016 119.939 119.800 0.206 0.000 2.280 233 Q HA 0.123 4.468 4.340 0.009 0.000 0.201 233 Q C 0.814 176.898 176.000 0.140 0.000 0.890 233 Q CA 0.463 56.342 55.803 0.126 0.000 0.947 233 Q CB 0.734 29.481 28.738 0.015 0.000 1.081 233 Q HN 0.391 nan 8.270 nan 0.000 0.502 234 V N -3.405 116.618 119.914 0.181 0.000 2.872 234 V HA 0.226 4.352 4.120 0.009 0.000 0.367 234 V C 1.118 177.403 176.094 0.317 0.000 1.343 234 V CA -0.076 62.403 62.300 0.298 0.000 1.219 234 V CB -0.643 31.354 31.823 0.289 0.000 1.308 234 V HN 0.038 nan 8.190 nan 0.000 0.610 235 L N 0.222 121.572 121.223 0.211 0.000 2.027 235 L HA 0.073 4.419 4.340 0.009 0.000 0.206 235 L C -0.053 176.865 176.870 0.080 0.000 1.074 235 L CA 1.914 56.836 54.840 0.137 0.000 0.745 235 L CB -1.190 40.944 42.059 0.125 0.000 0.898 235 L HN 0.378 nan 8.230 nan 0.000 0.433 236 P HA -0.233 nan 4.420 nan 0.000 0.216 236 P C 1.072 178.402 177.300 0.049 0.000 1.150 236 P CA 1.357 64.493 63.100 0.059 0.000 0.843 236 P CB -0.110 31.649 31.700 0.099 0.000 0.787 237 W N 0.422 121.699 121.300 -0.038 0.000 2.378 237 W HA -0.106 4.559 4.660 0.008 0.000 0.313 237 W C 2.035 178.464 176.519 -0.150 0.000 1.197 237 W CA 1.305 58.597 57.345 -0.088 0.000 1.304 237 W CB -1.099 28.363 29.460 0.003 0.000 1.148 237 W HN -0.233 nan 8.180 nan 0.000 0.494 238 L N 0.781 121.893 121.223 -0.185 0.000 1.989 238 L HA -0.264 4.081 4.340 0.009 0.000 0.211 238 L C 2.665 179.047 176.870 -0.813 0.000 1.071 238 L CA 2.098 56.638 54.840 -0.501 0.000 0.749 238 L CB -1.126 40.848 42.059 -0.142 0.000 0.890 238 L HN -0.046 nan 8.230 nan 0.000 0.431 239 K N 0.115 119.997 120.400 -0.863 0.000 2.103 239 K HA -0.269 4.056 4.320 0.009 0.000 0.207 239 K C 2.105 178.291 176.600 -0.689 0.000 1.048 239 K CA 1.875 57.472 56.287 -1.150 0.000 0.930 239 K CB -0.019 32.100 32.500 -0.634 0.000 0.716 239 K HN 0.334 nan 8.250 nan 0.000 0.444 240 E N 0.201 120.118 120.200 -0.472 0.000 2.046 240 E HA -0.173 4.182 4.350 0.009 0.000 0.190 240 E C 1.521 177.880 176.600 -0.403 0.000 0.982 240 E CA 0.930 57.122 56.400 -0.346 0.000 0.800 240 E CB 0.195 29.758 29.700 -0.229 0.000 0.756 240 E HN 0.095 nan 8.360 nan 0.000 0.449 241 K N 0.296 120.356 120.400 -0.567 0.000 2.217 241 K HA -0.025 4.300 4.320 0.009 0.000 0.202 241 K C 1.808 178.000 176.600 -0.682 0.000 1.051 241 K CA 0.694 56.622 56.287 -0.597 0.000 0.952 241 K CB 0.026 32.027 32.500 -0.833 0.000 0.736 241 K HN 0.305 nan 8.250 nan 0.000 0.453 242 L N 1.737 122.542 121.223 -0.697 0.000 2.818 242 L HA 0.119 4.464 4.340 0.009 0.000 0.243 242 L C 1.877 178.565 176.870 -0.304 0.000 1.185 242 L CA -0.162 54.324 54.840 -0.590 0.000 0.988 242 L CB -0.074 41.720 42.059 -0.441 0.000 1.292 242 L HN 0.131 nan 8.230 nan 0.000 0.519 243 Q N -0.760 118.858 119.800 -0.304 0.000 2.439 243 Q HA -0.175 4.170 4.340 0.009 0.000 0.211 243 Q C 0.356 176.316 176.000 -0.068 0.000 0.978 243 Q CA 1.375 57.077 55.803 -0.169 0.000 0.897 243 Q CB -0.056 28.578 28.738 -0.173 0.000 0.956 243 Q HN 0.383 nan 8.270 nan 0.000 0.483 244 D N 0.514 120.876 120.400 -0.063 0.000 2.369 244 D HA -0.002 4.643 4.640 0.009 0.000 0.211 244 D C 0.692 177.025 176.300 0.054 0.000 1.077 244 D CA 0.153 54.152 54.000 -0.002 0.000 0.842 244 D CB 0.372 41.168 40.800 -0.006 0.000 0.947 244 D HN 0.267 nan 8.370 nan 0.000 0.509 245 E N 0.994 121.228 120.200 0.057 0.000 2.494 245 E HA -0.026 4.329 4.350 0.009 0.000 0.193 245 E C -0.272 176.391 176.600 0.104 0.000 1.074 245 E CA 0.097 56.567 56.400 0.117 0.000 0.867 245 E CB -0.098 29.669 29.700 0.111 0.000 0.924 245 E HN 0.125 nan 8.360 nan 0.000 0.502 246 D N 0.305 120.755 120.400 0.083 0.000 2.697 246 D HA -0.213 4.432 4.640 0.009 0.000 0.238 246 D C 0.546 176.879 176.300 0.055 0.000 1.152 246 D CA 0.432 54.472 54.000 0.067 0.000 0.666 246 D CB -1.305 39.531 40.800 0.059 0.000 1.037 246 D HN 0.315 nan 8.370 nan 0.000 0.423 247 L N -0.833 120.426 121.223 0.059 0.000 2.616 247 L HA 0.202 4.547 4.340 0.009 0.000 0.229 247 L C 1.578 178.376 176.870 -0.120 0.000 1.110 247 L CA 0.511 55.325 54.840 -0.045 0.000 0.884 247 L CB 0.231 42.233 42.059 -0.095 0.000 1.115 247 L HN 0.355 nan 8.230 nan 0.000 0.481 248 G N 1.187 109.988 108.800 0.000 0.000 2.367 248 G HA2 -0.303 3.663 3.960 0.009 0.000 0.295 248 G HA3 -0.303 3.663 3.960 0.009 0.000 0.295 248 G C -0.160 174.715 174.900 -0.043 0.000 1.019 248 G CA -0.254 44.845 45.100 -0.001 0.000 1.224 248 G HN 0.090 nan 8.290 nan 0.000 0.510 249 F N -0.227 119.697 119.950 -0.043 0.000 2.471 249 F HA 0.441 4.973 4.527 0.009 0.000 0.353 249 F C 1.705 177.488 175.800 -0.028 0.000 1.113 249 F CA -0.406 57.566 58.000 -0.046 0.000 1.262 249 F CB 0.531 39.494 39.000 -0.062 0.000 1.146 249 F HN 0.193 nan 8.300 nan 0.000 0.578 250 L N 0.000 121.304 121.223 0.135 0.000 2.949 250 L HA 0.000 4.345 4.340 0.009 0.000 0.249 250 L CA 0.000 54.893 54.840 0.089 0.000 0.813 250 L CB 0.000 42.095 42.059 0.060 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502