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 3isg_1_A DATA FIRST_RESID 18 DATA SEQUENCE STDISTVASP LFEXXGTEGC FLLYDAXXST NAEIAQFNKA KCATQMAPDS DATA SEQUENCE TFXIALSLMA FDAEIIXDQK TIFKWDKTPK GMEIWNSNHT PKTWMQFSVV DATA SEQUENCE WVSQEITQKI GLNKIKNYLK DFDYGNQDFS GDXXRNNGLT EAWLESSLKI DATA SEQUENCE SPEEQIQFLR KIINHNLPVK NSAIENTIEN MYLQDLDNST KLYGKTGAGF DATA SEQUENCE XTANRTLQNG WFEGFIISKS GHKYVFVSAL TGNLGSNLTS SIKAKKNAIT DATA SEQUENCE ILNTLNL 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.600 174.600 -0.000 0.000 1.055 18 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 18 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 19 T N 3.033 117.594 114.554 0.011 0.000 2.737 19 T HA 0.293 4.644 4.350 0.001 0.000 0.296 19 T C -0.152 174.584 174.700 0.060 0.000 0.922 19 T CA 0.019 62.137 62.100 0.030 0.000 1.079 19 T CB 0.551 69.433 68.868 0.024 0.000 0.892 19 T HN 0.598 nan 8.240 nan 0.000 0.514 20 D N 3.391 123.828 120.400 0.062 0.000 2.346 20 D HA 0.043 4.683 4.640 0.001 0.000 0.260 20 D C 0.935 177.290 176.300 0.093 0.000 1.252 20 D CA -0.349 53.708 54.000 0.094 0.000 0.895 20 D CB 0.459 41.307 40.800 0.080 0.000 1.097 20 D HN 0.632 nan 8.370 nan 0.000 0.489 21 I N 0.760 121.406 120.570 0.127 0.000 3.884 21 I HA 0.127 4.297 4.170 0.001 0.000 0.330 21 I C 1.406 177.534 176.117 0.018 0.000 1.451 21 I CA -0.575 60.760 61.300 0.058 0.000 1.165 21 I CB 0.315 38.335 38.000 0.033 0.000 1.097 21 I HN -0.016 nan 8.210 nan 0.000 0.404 22 S N 1.549 117.319 115.700 0.118 0.000 2.392 22 S HA -0.200 4.270 4.470 0.001 0.000 0.232 22 S C 1.955 176.516 174.600 -0.065 0.000 1.041 22 S CA 2.443 60.702 58.200 0.100 0.000 1.026 22 S CB -0.491 62.868 63.200 0.265 0.000 0.845 22 S HN 0.682 nan 8.310 nan 0.000 0.465 23 T N 1.539 116.076 114.554 -0.029 0.000 2.759 23 T HA -0.060 4.290 4.350 0.001 0.000 0.269 23 T C 1.853 176.495 174.700 -0.097 0.000 1.042 23 T CA 1.336 63.407 62.100 -0.048 0.000 1.140 23 T CB -0.300 68.551 68.868 -0.027 0.000 0.864 23 T HN 0.241 nan 8.240 nan 0.000 0.455 24 V N 0.951 120.790 119.914 -0.125 0.000 2.500 24 V HA 0.097 4.217 4.120 0.001 0.000 0.243 24 V C 2.761 178.714 176.094 -0.236 0.000 1.039 24 V CA 1.330 63.533 62.300 -0.161 0.000 1.053 24 V CB -0.837 30.893 31.823 -0.155 0.000 0.695 24 V HN 0.492 nan 8.190 nan 0.000 0.463 25 A N -0.633 121.985 122.820 -0.337 0.000 1.930 25 A HA -0.096 4.224 4.320 0.001 0.000 0.215 25 A C 2.443 179.655 177.584 -0.620 0.000 1.176 25 A CA 1.608 53.354 52.037 -0.485 0.000 0.632 25 A CB -0.527 18.088 19.000 -0.641 0.000 0.819 25 A HN 0.441 nan 8.150 nan 0.000 0.445 26 S N 0.721 116.006 115.700 -0.692 0.000 2.369 26 S HA -0.128 4.342 4.470 0.001 0.000 0.225 26 S C -0.255 174.288 174.600 -0.096 0.000 1.043 26 S CA 2.094 60.104 58.200 -0.317 0.000 1.074 26 S CB -1.205 61.962 63.200 -0.055 0.000 0.962 26 S HN 0.486 nan 8.310 nan 0.000 0.433 27 P HA -0.021 nan 4.420 nan 0.000 0.218 27 P C 1.230 178.465 177.300 -0.108 0.000 1.149 27 P CA 0.866 63.918 63.100 -0.079 0.000 0.817 27 P CB -0.157 31.488 31.700 -0.090 0.000 0.785 28 L N -2.970 118.139 121.223 -0.190 0.000 2.201 28 L HA -0.078 4.263 4.340 0.001 0.000 0.212 28 L C 1.584 178.217 176.870 -0.395 0.000 1.105 28 L CA 1.259 55.901 54.840 -0.329 0.000 0.775 28 L CB -0.673 41.098 42.059 -0.479 0.000 0.913 28 L HN -0.076 nan 8.230 nan 0.000 0.440 29 F N -0.179 119.728 119.950 -0.071 0.000 2.664 29 F HA 0.187 4.714 4.527 0.000 0.000 0.303 29 F C 1.731 177.564 175.800 0.055 0.000 1.092 29 F CA -0.147 57.876 58.000 0.038 0.000 1.305 29 F CB -0.665 38.446 39.000 0.184 0.000 1.054 29 F HN -0.007 nan 8.300 nan 0.000 0.565 34 T N -1.968 112.661 114.554 0.126 0.000 2.865 34 T HA 0.643 4.994 4.350 0.001 0.000 0.294 34 T C -1.280 173.496 174.700 0.125 0.000 1.119 34 T CA -0.591 61.587 62.100 0.129 0.000 1.007 34 T CB 2.930 71.908 68.868 0.184 0.000 1.225 34 T HN -0.056 nan 8.240 nan 0.000 0.515 35 E N 0.355 120.591 120.200 0.059 0.000 1.963 35 E HA 0.559 4.909 4.350 0.001 0.000 0.274 35 E C 0.145 176.713 176.600 -0.053 0.000 1.061 35 E CA -0.131 56.264 56.400 -0.008 0.000 0.847 35 E CB -0.123 29.549 29.700 -0.048 0.000 1.083 35 E HN 0.939 nan 8.360 nan 0.000 0.402 36 G N 2.163 110.915 108.800 -0.080 0.000 2.489 36 G HA2 0.629 4.589 3.960 0.001 0.000 0.327 36 G HA3 0.629 4.589 3.960 0.001 0.000 0.327 36 G C -0.737 173.771 174.900 -0.654 0.000 1.189 36 G CA -0.269 44.581 45.100 -0.417 0.000 0.962 36 G HN 0.764 nan 8.290 nan 0.000 0.486 37 C N -1.341 117.519 119.300 -0.733 0.000 3.288 37 C HA 0.894 5.355 4.460 0.001 0.000 0.318 37 C C -1.450 173.519 174.990 -0.036 0.000 1.356 37 C CA -1.446 57.349 59.018 -0.371 0.000 1.359 37 C CB 0.852 28.420 27.740 -0.287 0.000 1.688 37 C HN 0.869 nan 8.230 nan 0.000 0.467 38 F N 1.038 121.021 119.950 0.056 0.000 2.615 38 F HA 0.815 5.343 4.527 0.001 0.000 0.312 38 F C -1.681 174.248 175.800 0.215 0.000 1.119 38 F CA -0.765 57.364 58.000 0.214 0.000 0.979 38 F CB 1.307 40.504 39.000 0.328 0.000 1.266 38 F HN 0.791 nan 8.300 nan 0.000 0.444 39 L N 6.410 127.386 121.223 -0.411 0.000 2.408 39 L HA 0.657 4.997 4.340 0.001 0.000 0.268 39 L C -1.716 174.976 176.870 -0.297 0.000 0.986 39 L CA -1.115 53.656 54.840 -0.115 0.000 0.820 39 L CB 2.198 44.311 42.059 0.090 0.000 1.303 39 L HN 0.596 nan 8.230 nan 0.000 0.411 40 L N 3.042 124.308 121.223 0.072 0.000 2.406 40 L HA 0.553 4.893 4.340 0.001 0.000 0.272 40 L C -1.667 175.378 176.870 0.290 0.000 0.980 40 L CA 0.031 54.989 54.840 0.198 0.000 0.831 40 L CB 1.378 43.607 42.059 0.284 0.000 1.253 40 L HN 0.343 nan 8.230 nan 0.000 0.406 41 Y N 2.042 122.439 120.300 0.160 0.000 2.485 41 Y HA 0.371 4.922 4.550 0.001 0.000 0.345 41 Y C -0.205 175.870 175.900 0.292 0.000 0.998 41 Y CA -0.858 57.348 58.100 0.177 0.000 1.059 41 Y CB 1.916 40.435 38.460 0.098 0.000 1.234 41 Y HN 0.630 nan 8.280 nan 0.000 0.461 42 D N 1.916 122.542 120.400 0.376 0.000 2.425 42 D HA 0.362 5.002 4.640 0.001 0.000 0.247 42 D C -0.099 176.317 176.300 0.192 0.000 1.147 42 D CA 0.095 54.272 54.000 0.295 0.000 0.879 42 D CB 0.809 41.746 40.800 0.228 0.000 1.179 42 D HN 0.653 nan 8.370 nan 0.000 0.456 47 T N -0.496 114.073 114.554 0.024 0.000 3.022 47 T HA 0.301 4.651 4.350 0.001 0.000 0.250 47 T C 0.761 175.515 174.700 0.090 0.000 1.060 47 T CA 0.856 62.986 62.100 0.050 0.000 1.013 47 T CB -0.253 68.649 68.868 0.057 0.000 0.982 47 T HN 0.526 nan 8.240 nan 0.000 0.508 48 N N 1.013 119.799 118.700 0.143 0.000 2.800 48 N HA -0.158 4.583 4.740 0.001 0.000 0.250 48 N C -0.018 175.640 175.510 0.248 0.000 1.078 48 N CA 0.685 53.889 53.050 0.255 0.000 0.804 48 N CB -1.632 36.965 38.487 0.183 0.000 1.135 48 N HN 0.935 nan 8.380 nan 0.000 0.565 49 A N 0.609 123.502 122.820 0.120 0.000 2.454 49 A HA 0.261 4.581 4.320 0.001 0.000 0.260 49 A C 0.476 177.911 177.584 -0.248 0.000 1.106 49 A CA -0.032 52.000 52.037 -0.008 0.000 0.780 49 A CB 0.141 19.161 19.000 0.032 0.000 1.044 49 A HN 0.419 nan 8.150 nan 0.000 0.498 50 E N 2.391 122.269 120.200 -0.538 0.000 2.299 50 E HA 0.239 4.589 4.350 0.001 0.000 0.272 50 E C 0.200 176.593 176.600 -0.346 0.000 1.043 50 E CA -0.069 55.773 56.400 -0.930 0.000 0.895 50 E CB 0.296 29.569 29.700 -0.713 0.000 1.011 50 E HN 0.663 nan 8.360 nan 0.000 0.432 51 I N 3.194 123.629 120.570 -0.224 0.000 3.039 51 I HA 0.207 4.377 4.170 0.001 0.000 0.270 51 I C 0.526 176.646 176.117 0.004 0.000 1.150 51 I CA 0.185 61.460 61.300 -0.042 0.000 1.448 51 I CB 0.525 38.549 38.000 0.040 0.000 1.197 51 I HN 0.437 nan 8.210 nan 0.000 0.450 52 A N 0.869 123.724 122.820 0.058 0.000 2.486 52 A HA 0.755 5.076 4.320 0.001 0.000 0.300 52 A C -1.436 176.282 177.584 0.224 0.000 1.048 52 A CA -0.401 51.734 52.037 0.163 0.000 0.696 52 A CB 1.427 20.588 19.000 0.268 0.000 1.278 52 A HN 0.188 nan 8.150 nan 0.000 0.405 53 Q N 0.179 120.121 119.800 0.237 0.000 2.377 53 Q HA 0.783 5.123 4.340 0.001 0.000 0.279 53 Q C -1.579 174.622 176.000 0.335 0.000 1.049 53 Q CA -0.533 55.426 55.803 0.260 0.000 0.825 53 Q CB 1.780 30.604 28.738 0.143 0.000 1.401 53 Q HN 1.091 nan 8.270 nan 0.000 0.404 54 F N 2.901 122.943 119.950 0.154 0.000 2.557 54 F HA 0.612 5.139 4.527 0.001 0.000 0.316 54 F C -0.720 175.079 175.800 -0.001 0.000 1.141 54 F CA -0.674 57.370 58.000 0.075 0.000 0.922 54 F CB 1.769 40.822 39.000 0.088 0.000 1.194 54 F HN 0.846 nan 8.300 nan 0.000 0.443 55 N N 4.299 122.593 118.700 -0.677 0.000 2.610 55 N HA -0.196 4.544 4.740 0.001 0.000 0.271 55 N C 0.427 175.738 175.510 -0.332 0.000 1.146 55 N CA 0.685 53.321 53.050 -0.690 0.000 0.711 55 N CB -0.102 37.673 38.487 -1.186 0.000 0.883 55 N HN 0.809 nan 8.380 nan 0.000 0.548 56 K N 0.367 120.662 120.400 -0.174 0.000 2.209 56 K HA -0.038 4.282 4.320 0.001 0.000 0.204 56 K C 1.849 178.392 176.600 -0.095 0.000 1.048 56 K CA 1.265 57.499 56.287 -0.088 0.000 0.940 56 K CB -0.239 32.242 32.500 -0.032 0.000 0.729 56 K HN 0.592 nan 8.250 nan 0.000 0.451 57 A N 1.836 124.583 122.820 -0.121 0.000 1.877 57 A HA -0.219 4.101 4.320 0.001 0.000 0.216 57 A C 2.192 179.707 177.584 -0.114 0.000 1.186 57 A CA 2.024 54.000 52.037 -0.102 0.000 0.620 57 A CB -0.345 18.594 19.000 -0.102 0.000 0.822 57 A HN 0.168 nan 8.150 nan 0.000 0.443 58 K N -0.148 120.151 120.400 -0.168 0.000 2.148 58 K HA -0.077 4.243 4.320 0.001 0.000 0.204 58 K C 1.690 178.200 176.600 -0.149 0.000 1.050 58 K CA 1.751 57.933 56.287 -0.175 0.000 0.942 58 K CB -1.130 31.222 32.500 -0.248 0.000 0.724 58 K HN 0.489 nan 8.250 nan 0.000 0.446 59 C N 0.027 119.247 119.300 -0.134 0.000 2.419 59 C HA 0.029 4.489 4.460 0.001 0.000 0.281 59 C C 2.490 177.454 174.990 -0.045 0.000 1.336 59 C CA 0.891 59.863 59.018 -0.078 0.000 1.770 59 C CB -1.184 26.530 27.740 -0.043 0.000 1.929 59 C HN 0.580 nan 8.230 nan 0.000 0.509 60 A N -0.732 122.060 122.820 -0.047 0.000 2.218 60 A HA 0.124 4.445 4.320 0.001 0.000 0.209 60 A C 0.970 178.540 177.584 -0.024 0.000 1.168 60 A CA 0.527 52.548 52.037 -0.028 0.000 0.804 60 A CB -0.280 18.705 19.000 -0.025 0.000 0.834 60 A HN 0.508 nan 8.150 nan 0.000 0.482 61 T N 1.953 116.483 114.554 -0.039 0.000 2.749 61 T HA 0.299 4.650 4.350 0.001 0.000 0.295 61 T C -0.080 174.618 174.700 -0.003 0.000 0.936 61 T CA -0.125 61.956 62.100 -0.032 0.000 1.060 61 T CB 0.801 69.634 68.868 -0.058 0.000 0.904 61 T HN 0.456 nan 8.240 nan 0.000 0.500 62 Q N 3.421 123.233 119.800 0.021 0.000 2.314 62 Q HA 0.552 4.892 4.340 0.001 0.000 0.258 62 Q C 0.163 176.211 176.000 0.081 0.000 0.954 62 Q CA -0.099 55.743 55.803 0.065 0.000 0.890 62 Q CB 0.944 29.710 28.738 0.047 0.000 1.210 62 Q HN 0.695 nan 8.270 nan 0.000 0.410 63 M N -0.822 118.882 119.600 0.174 0.000 2.716 63 M HA 0.757 5.237 4.480 0.001 0.000 0.278 63 M C -1.286 175.205 176.300 0.319 0.000 1.281 63 M CA -1.225 54.184 55.300 0.182 0.000 0.814 63 M CB 1.402 34.055 32.600 0.089 0.000 1.719 63 M HN 0.456 nan 8.290 nan 0.000 0.457 64 A N 1.632 124.616 122.820 0.273 0.000 2.511 64 A HA 0.450 4.770 4.320 0.001 0.000 0.242 64 A C -1.917 175.941 177.584 0.457 0.000 1.069 64 A CA -1.174 51.026 52.037 0.271 0.000 0.763 64 A CB -0.646 18.462 19.000 0.181 0.000 1.001 64 A HN 0.719 nan 8.150 nan 0.000 0.498 65 P HA -0.058 nan 4.420 nan 0.000 0.229 65 P C 0.094 177.441 177.300 0.078 0.000 1.160 65 P CA 0.708 63.795 63.100 -0.022 0.000 0.777 65 P CB -0.172 31.588 31.700 0.100 0.000 0.814 66 D N -0.359 120.223 120.400 0.303 0.000 3.417 66 D HA -0.203 4.437 4.640 0.001 0.000 0.163 66 D C 1.335 177.885 176.300 0.416 0.000 1.070 66 D CA 1.692 55.904 54.000 0.353 0.000 1.047 66 D CB -1.652 39.344 40.800 0.328 0.000 0.514 66 D HN 0.027 nan 8.370 nan 0.000 0.532 67 S N -0.455 115.431 115.700 0.310 0.000 2.507 67 S HA -0.081 4.389 4.470 0.001 0.000 0.235 67 S C 1.784 176.424 174.600 0.068 0.000 0.988 67 S CA 1.652 59.994 58.200 0.237 0.000 0.944 67 S CB -0.412 62.904 63.200 0.194 0.000 0.762 67 S HN 0.606 nan 8.310 nan 0.000 0.526 68 T N -0.436 114.112 114.554 -0.011 0.000 3.051 68 T HA 0.034 4.384 4.350 0.001 0.000 0.269 68 T C 0.608 175.258 174.700 -0.084 0.000 1.127 68 T CA 0.104 62.110 62.100 -0.155 0.000 1.107 68 T CB -0.551 68.067 68.868 -0.417 0.000 0.898 68 T HN 0.215 nan 8.240 nan 0.000 0.517 72 A N 0.993 123.634 122.820 -0.297 0.000 1.902 72 A HA -0.145 4.176 4.320 0.001 0.000 0.217 72 A C 2.062 179.378 177.584 -0.448 0.000 1.181 72 A CA 1.860 53.718 52.037 -0.298 0.000 0.623 72 A CB -0.505 18.019 19.000 -0.794 0.000 0.818 72 A HN 0.362 nan 8.150 nan 0.000 0.443 73 L N -0.236 120.508 121.223 -0.799 0.000 2.093 73 L HA -0.074 4.267 4.340 0.001 0.000 0.208 73 L C 2.633 179.452 176.870 -0.085 0.000 1.085 73 L CA 2.281 56.820 54.840 -0.501 0.000 0.755 73 L CB -0.698 41.074 42.059 -0.479 0.000 0.904 73 L HN 0.375 nan 8.230 nan 0.000 0.435 74 S N -1.022 114.648 115.700 -0.051 0.000 2.368 74 S HA -0.162 4.309 4.470 0.001 0.000 0.225 74 S C 2.038 176.751 174.600 0.189 0.000 1.030 74 S CA 1.482 59.787 58.200 0.175 0.000 0.999 74 S CB -0.305 62.881 63.200 -0.024 0.000 0.844 74 S HN 0.475 nan 8.310 nan 0.000 0.459 75 L N 0.753 121.985 121.223 0.015 0.000 2.017 75 L HA -0.149 4.192 4.340 0.001 0.000 0.208 75 L C 2.765 179.606 176.870 -0.047 0.000 1.073 75 L CA 1.625 56.468 54.840 0.005 0.000 0.745 75 L CB -0.578 41.398 42.059 -0.138 0.000 0.894 75 L HN 0.397 nan 8.230 nan 0.000 0.432 76 M N -0.570 118.881 119.600 -0.249 0.000 2.117 76 M HA -0.191 4.289 4.480 0.001 0.000 0.262 76 M C 2.534 178.644 176.300 -0.316 0.000 1.065 76 M CA 1.942 56.804 55.300 -0.729 0.000 1.114 76 M CB -0.600 31.511 32.600 -0.815 0.000 1.361 76 M HN 0.327 nan 8.290 nan 0.000 0.408 77 A N 0.051 122.771 122.820 -0.167 0.000 1.898 77 A HA -0.099 4.221 4.320 0.001 0.000 0.216 77 A C 1.852 179.356 177.584 -0.133 0.000 1.181 77 A CA 1.337 53.276 52.037 -0.163 0.000 0.620 77 A CB -0.854 18.006 19.000 -0.233 0.000 0.819 77 A HN 0.371 nan 8.150 nan 0.000 0.442 78 F N 0.115 120.066 119.950 0.003 0.000 2.146 78 F HA -0.106 4.422 4.527 0.001 0.000 0.298 78 F C 2.098 177.905 175.800 0.011 0.000 1.096 78 F CA 1.690 59.698 58.000 0.014 0.000 1.275 78 F CB -0.545 38.460 39.000 0.009 0.000 1.008 78 F HN 0.352 nan 8.300 nan 0.000 0.480 79 D N -0.060 120.452 120.400 0.187 0.000 2.117 79 D HA -0.139 4.501 4.640 0.001 0.000 0.197 79 D C 2.051 178.455 176.300 0.174 0.000 0.987 79 D CA 1.220 55.322 54.000 0.169 0.000 0.829 79 D CB -0.140 40.776 40.800 0.194 0.000 0.961 79 D HN 0.137 nan 8.370 nan 0.000 0.460 80 A N -0.097 122.814 122.820 0.152 0.000 2.235 80 A HA 0.025 4.346 4.320 0.001 0.000 0.208 80 A C 0.572 178.202 177.584 0.078 0.000 1.172 80 A CA 0.742 52.865 52.037 0.145 0.000 0.786 80 A CB -0.442 18.646 19.000 0.146 0.000 0.804 80 A HN 0.384 nan 8.150 nan 0.000 0.479 81 E N -1.788 118.456 120.200 0.073 0.000 2.586 81 E HA -0.254 4.096 4.350 0.001 0.000 0.259 81 E C 0.655 177.262 176.600 0.011 0.000 1.107 81 E CA 0.770 57.203 56.400 0.056 0.000 0.754 81 E CB -2.085 27.649 29.700 0.058 0.000 1.335 81 E HN 0.977 nan 8.360 nan 0.000 0.411 82 I N -2.208 118.346 120.570 -0.025 0.000 3.603 82 I HA 0.200 4.370 4.170 0.001 0.000 0.297 82 I C 1.174 177.236 176.117 -0.092 0.000 1.269 82 I CA 0.122 61.394 61.300 -0.046 0.000 1.361 82 I CB 0.090 38.065 38.000 -0.042 0.000 1.063 82 I HN 0.187 nan 8.210 nan 0.000 0.448 86 Q N 0.375 120.398 119.800 0.372 0.000 2.234 86 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 86 Q C 0.962 177.030 176.000 0.113 0.000 0.980 86 Q CA 1.264 57.229 55.803 0.271 0.000 0.869 86 Q CB -0.038 28.809 28.738 0.182 0.000 0.912 86 Q HN 0.424 nan 8.270 nan 0.000 0.436 87 K N 0.001 120.436 120.400 0.057 0.000 2.459 87 K HA 0.053 4.374 4.320 0.001 0.000 0.193 87 K C 0.417 176.974 176.600 -0.072 0.000 1.030 87 K CA 0.068 56.357 56.287 0.004 0.000 1.026 87 K CB 0.229 32.735 32.500 0.009 0.000 0.809 87 K HN 0.026 nan 8.250 nan 0.000 0.504 88 T N 1.844 116.307 114.554 -0.151 0.000 2.902 88 T HA 0.095 4.445 4.350 0.001 0.000 0.301 88 T C 0.265 174.693 174.700 -0.454 0.000 1.012 88 T CA 0.326 62.227 62.100 -0.332 0.000 1.151 88 T CB 0.502 69.065 68.868 -0.508 0.000 0.946 88 T HN 0.041 nan 8.240 nan 0.000 0.542 89 I N 3.586 123.944 120.570 -0.354 0.000 2.362 89 I HA 0.336 4.506 4.170 0.001 0.000 0.289 89 I C -0.365 175.604 176.117 -0.247 0.000 0.994 89 I CA -0.699 60.451 61.300 -0.250 0.000 1.158 89 I CB 0.954 38.926 38.000 -0.046 0.000 1.315 89 I HN 0.554 nan 8.210 nan 0.000 0.451 90 F N 5.839 125.863 119.950 0.124 0.000 2.445 90 F HA 0.279 4.806 4.527 0.000 0.000 0.359 90 F C 0.730 176.789 175.800 0.432 0.000 1.101 90 F CA -0.676 57.446 58.000 0.203 0.000 1.177 90 F CB 0.490 39.510 39.000 0.032 0.000 1.110 90 F HN 0.233 nan 8.300 nan 0.000 0.522 91 K N 4.005 124.723 120.400 0.531 0.000 2.284 91 K HA 0.017 4.338 4.320 0.001 0.000 0.287 91 K C -0.572 176.250 176.600 0.371 0.000 1.081 91 K CA -0.470 56.049 56.287 0.386 0.000 0.910 91 K CB 0.712 33.327 32.500 0.191 0.000 1.088 91 K HN 0.631 nan 8.250 nan 0.000 0.478 92 W N 4.948 126.332 121.300 0.140 0.000 2.210 92 W HA -0.036 4.625 4.660 0.001 0.000 0.330 92 W C 0.726 177.080 176.519 -0.275 0.000 1.334 92 W CA -0.348 56.820 57.345 -0.295 0.000 1.227 92 W CB 0.492 29.947 29.460 -0.008 0.000 1.178 92 W HN 0.650 nan 8.180 nan 0.000 0.560 93 D N 3.218 123.159 120.400 -0.765 0.000 2.349 93 D HA -0.113 4.527 4.640 0.001 0.000 0.224 93 D C 0.524 176.250 176.300 -0.956 0.000 1.029 93 D CA 0.433 54.040 54.000 -0.655 0.000 0.879 93 D CB -0.242 40.293 40.800 -0.442 0.000 0.906 93 D HN 0.665 nan 8.370 nan 0.000 0.528 94 K N -1.457 117.729 120.400 -2.023 0.000 3.467 94 K HA -0.153 4.168 4.320 0.001 0.000 0.309 94 K C -0.122 175.761 176.600 -1.195 0.000 1.350 94 K CA 1.242 56.230 56.287 -2.165 0.000 0.934 94 K CB -2.566 29.355 32.500 -0.966 0.000 1.312 94 K HN 0.557 nan 8.250 nan 0.000 0.461 95 T N -1.579 112.519 114.554 -0.761 0.000 2.918 95 T HA 0.587 4.938 4.350 0.001 0.000 0.286 95 T C -2.937 171.907 174.700 0.241 0.000 1.026 95 T CA -2.369 59.637 62.100 -0.158 0.000 1.031 95 T CB 2.308 71.089 68.868 -0.145 0.000 1.046 95 T HN -0.284 nan 8.240 nan 0.000 0.479 96 P HA 0.275 nan 4.420 nan 0.000 0.268 96 P C 0.190 177.665 177.300 0.293 0.000 1.204 96 P CA -0.418 62.865 63.100 0.305 0.000 0.768 96 P CB 0.465 32.277 31.700 0.187 0.000 0.842 97 K N 1.701 122.322 120.400 0.368 0.000 2.373 97 K HA 0.254 4.575 4.320 0.001 0.000 0.200 97 K C 1.338 178.260 176.600 0.537 0.000 1.054 97 K CA 0.585 57.149 56.287 0.462 0.000 1.065 97 K CB 0.485 33.369 32.500 0.640 0.000 0.886 97 K HN 0.779 nan 8.250 nan 0.000 0.546 98 G N 0.648 109.641 108.800 0.321 0.000 2.278 98 G HA2 -0.163 3.798 3.960 0.001 0.000 0.210 98 G HA3 -0.163 3.798 3.960 0.001 0.000 0.210 98 G C 0.040 174.881 174.900 -0.098 0.000 1.000 98 G CA -0.384 44.821 45.100 0.175 0.000 0.635 98 G HN 0.078 nan 8.290 nan 0.000 0.495 99 M N 0.237 119.668 119.600 -0.281 0.000 2.327 99 M HA 0.468 4.948 4.480 0.001 0.000 0.298 99 M C 0.784 176.907 176.300 -0.294 0.000 1.065 99 M CA -0.708 54.246 55.300 -0.576 0.000 0.916 99 M CB 1.731 33.431 32.600 -1.501 0.000 1.630 99 M HN 0.102 nan 8.290 nan 0.000 0.442 100 E N 2.046 122.119 120.200 -0.212 0.000 2.118 100 E HA -0.149 4.201 4.350 0.001 0.000 0.195 100 E C 1.363 177.876 176.600 -0.145 0.000 0.992 100 E CA 1.664 57.984 56.400 -0.133 0.000 0.804 100 E CB -0.072 29.561 29.700 -0.112 0.000 0.741 100 E HN 0.626 nan 8.360 nan 0.000 0.458 101 I N -0.218 120.230 120.570 -0.203 0.000 2.756 101 I HA -0.160 4.010 4.170 0.001 0.000 0.262 101 I C 0.992 177.224 176.117 0.191 0.000 1.225 101 I CA 0.857 62.053 61.300 -0.173 0.000 1.472 101 I CB -0.154 37.640 38.000 -0.344 0.000 1.094 101 I HN 0.227 nan 8.210 nan 0.000 0.454 102 W N 0.301 121.644 121.300 0.073 0.000 2.905 102 W HA 0.137 4.798 4.660 0.002 0.000 0.251 102 W C 0.863 177.467 176.519 0.141 0.000 1.305 102 W CA -0.061 57.439 57.345 0.259 0.000 1.465 102 W CB -1.298 28.344 29.460 0.303 0.000 1.122 102 W HN 0.133 nan 8.180 nan 0.000 0.659 103 N N 1.511 120.156 118.700 -0.092 0.000 3.303 103 N HA 0.062 4.802 4.740 0.001 0.000 0.304 103 N C -0.338 174.189 175.510 -1.640 0.000 1.302 103 N CA 0.352 52.779 53.050 -1.039 0.000 1.213 103 N CB -0.037 38.140 38.487 -0.516 0.000 1.481 103 N HN -0.063 nan 8.380 nan 0.000 0.546 104 S N -0.915 114.139 115.700 -1.076 0.000 2.595 104 S HA 0.356 4.826 4.470 0.001 0.000 0.270 104 S C -0.775 173.856 174.600 0.052 0.000 1.145 104 S CA -1.151 56.760 58.200 -0.482 0.000 0.825 104 S CB 1.307 64.292 63.200 -0.358 0.000 1.107 104 S HN 0.056 nan 8.310 nan 0.000 0.461 105 N N 1.555 120.371 118.700 0.194 0.000 2.381 105 N HA 0.345 5.085 4.740 0.001 0.000 0.241 105 N C -0.500 175.015 175.510 0.008 0.000 1.279 105 N CA 0.363 53.605 53.050 0.319 0.000 0.896 105 N CB -0.141 38.495 38.487 0.248 0.000 1.118 105 N HN 0.636 nan 8.380 nan 0.000 0.438 106 H N -1.317 117.995 119.070 0.403 0.000 2.949 106 H HA 0.428 4.984 4.556 0.000 0.000 0.356 106 H C -0.184 175.350 175.328 0.343 0.000 1.212 106 H CA -0.470 55.788 56.048 0.351 0.000 1.136 106 H CB 1.886 31.811 29.762 0.271 0.000 1.869 106 H HN 0.607 nan 8.280 nan 0.000 0.556 107 T N -2.302 112.539 114.554 0.478 0.000 2.940 107 T HA 0.270 4.620 4.350 0.001 0.000 0.288 107 T C -2.173 172.857 174.700 0.549 0.000 1.045 107 T CA -2.125 60.140 62.100 0.275 0.000 1.018 107 T CB 2.339 71.326 68.868 0.198 0.000 1.151 107 T HN 0.117 nan 8.240 nan 0.000 0.529 108 P HA -0.077 nan 4.420 nan 0.000 0.216 108 P C 1.443 179.069 177.300 0.543 0.000 1.150 108 P CA 0.998 64.524 63.100 0.710 0.000 0.837 108 P CB 0.087 32.098 31.700 0.517 0.000 0.786 109 K N -0.054 120.566 120.400 0.366 0.000 2.026 109 K HA -0.127 4.194 4.320 0.001 0.000 0.208 109 K C 1.905 178.622 176.600 0.194 0.000 1.048 109 K CA 2.482 58.911 56.287 0.236 0.000 0.929 109 K CB -1.474 31.136 32.500 0.184 0.000 0.713 109 K HN 0.187 nan 8.250 nan 0.000 0.439 110 T N -2.579 112.163 114.554 0.313 0.000 3.023 110 T HA -0.097 4.253 4.350 0.001 0.000 0.266 110 T C 1.712 176.613 174.700 0.335 0.000 1.093 110 T CA 0.675 62.991 62.100 0.360 0.000 1.129 110 T CB -0.632 68.682 68.868 0.743 0.000 0.899 110 T HN 0.445 nan 8.240 nan 0.000 0.491 111 W N 1.993 123.338 121.300 0.074 0.000 2.302 111 W HA -0.160 4.501 4.660 0.002 0.000 0.320 111 W C 2.038 178.475 176.519 -0.137 0.000 1.241 111 W CA 1.498 58.732 57.345 -0.184 0.000 1.264 111 W CB -0.899 28.438 29.460 -0.206 0.000 1.154 111 W HN 0.267 nan 8.180 nan 0.000 0.483 112 M N 0.779 120.229 119.600 -0.249 0.000 2.077 112 M HA -0.172 4.308 4.480 0.001 0.000 0.261 112 M C 2.497 178.660 176.300 -0.229 0.000 1.070 112 M CA 2.583 57.635 55.300 -0.413 0.000 1.125 112 M CB -1.253 31.172 32.600 -0.291 0.000 1.339 112 M HN 0.307 nan 8.290 nan 0.000 0.409 113 Q N -1.164 118.499 119.800 -0.227 0.000 2.084 113 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 113 Q C 0.688 176.453 176.000 -0.392 0.000 0.978 113 Q CA 1.680 57.239 55.803 -0.407 0.000 0.844 113 Q CB -0.038 28.265 28.738 -0.725 0.000 0.898 113 Q HN 0.546 nan 8.270 nan 0.000 0.426 114 F N -0.180 119.829 119.950 0.099 0.000 2.653 114 F HA 0.333 4.860 4.527 0.000 0.000 0.304 114 F C 0.374 176.335 175.800 0.269 0.000 1.092 114 F CA -0.219 57.889 58.000 0.179 0.000 1.279 114 F CB 0.616 39.757 39.000 0.234 0.000 1.044 114 F HN -0.221 nan 8.300 nan 0.000 0.564 115 S N 0.636 116.458 115.700 0.204 0.000 3.608 115 S HA -0.131 4.339 4.470 0.001 0.000 0.382 115 S C -0.006 174.634 174.600 0.066 0.000 0.945 115 S CA 0.061 58.349 58.200 0.147 0.000 1.256 115 S CB -1.729 61.651 63.200 0.300 0.000 0.913 115 S HN 0.073 nan 8.310 nan 0.000 0.518 116 V N 1.953 121.759 119.914 -0.180 0.000 2.326 116 V HA 0.104 4.224 4.120 0.001 0.000 0.249 116 V C 1.378 177.041 176.094 -0.718 0.000 1.114 116 V CA 0.517 62.325 62.300 -0.819 0.000 1.028 116 V CB 1.070 32.323 31.823 -0.950 0.000 1.170 116 V HN 0.550 nan 8.190 nan 0.000 0.494 117 V N 7.053 126.418 119.914 -0.915 0.000 2.490 117 V HA -0.163 3.958 4.120 0.001 0.000 0.250 117 V C 2.008 177.982 176.094 -0.201 0.000 1.061 117 V CA 2.259 64.364 62.300 -0.325 0.000 1.064 117 V CB -0.334 31.342 31.823 -0.246 0.000 0.670 117 V HN 1.030 nan 8.190 nan 0.000 0.461 118 W N -0.856 120.233 121.300 -0.352 0.000 2.392 118 W HA -0.056 4.604 4.660 -0.001 0.000 0.279 118 W C 1.657 178.052 176.519 -0.206 0.000 1.225 118 W CA 1.148 58.395 57.345 -0.162 0.000 1.233 118 W CB -1.224 28.200 29.460 -0.061 0.000 1.122 118 W HN 0.190 nan 8.180 nan 0.000 0.561 119 V N 2.105 121.452 119.914 -0.944 0.000 2.358 119 V HA -0.302 3.819 4.120 0.001 0.000 0.246 119 V C 2.748 178.269 176.094 -0.956 0.000 1.047 119 V CA 2.530 64.048 62.300 -1.302 0.000 1.035 119 V CB -1.067 29.530 31.823 -2.045 0.000 0.658 119 V HN 0.149 nan 8.190 nan 0.000 0.452 120 S N -0.404 114.986 115.700 -0.516 0.000 2.374 120 S HA -0.320 4.150 4.470 0.001 0.000 0.227 120 S C 1.978 176.571 174.600 -0.011 0.000 1.037 120 S CA 1.839 59.956 58.200 -0.139 0.000 1.024 120 S CB -0.349 63.002 63.200 0.253 0.000 0.861 120 S HN 0.680 nan 8.310 nan 0.000 0.456 121 Q N 0.301 120.191 119.800 0.150 0.000 2.167 121 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 121 Q C 2.122 178.191 176.000 0.115 0.000 0.970 121 Q CA 0.824 56.776 55.803 0.248 0.000 0.855 121 Q CB -0.080 28.806 28.738 0.247 0.000 0.911 121 Q HN 0.403 nan 8.270 nan 0.000 0.438 122 E N 0.736 120.951 120.200 0.025 0.000 2.077 122 E HA -0.138 4.212 4.350 0.001 0.000 0.193 122 E C 1.965 178.527 176.600 -0.064 0.000 0.989 122 E CA 0.903 57.309 56.400 0.010 0.000 0.800 122 E CB -0.094 29.624 29.700 0.030 0.000 0.746 122 E HN 0.424 nan 8.360 nan 0.000 0.452 123 I N 1.302 121.746 120.570 -0.210 0.000 2.252 123 I HA -0.239 3.932 4.170 0.001 0.000 0.245 123 I C 2.572 178.633 176.117 -0.093 0.000 1.102 123 I CA 1.671 62.835 61.300 -0.226 0.000 1.385 123 I CB -0.456 37.270 38.000 -0.456 0.000 1.064 123 I HN 0.171 nan 8.210 nan 0.000 0.414 124 T N -1.670 112.872 114.554 -0.019 0.000 2.821 124 T HA -0.213 4.137 4.350 0.001 0.000 0.267 124 T C 1.760 176.512 174.700 0.086 0.000 1.046 124 T CA 1.066 63.208 62.100 0.071 0.000 1.139 124 T CB -0.445 68.579 68.868 0.259 0.000 0.871 124 T HN 0.384 nan 8.240 nan 0.000 0.454 125 Q N 0.514 120.367 119.800 0.089 0.000 2.167 125 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 125 Q C 2.333 178.359 176.000 0.044 0.000 0.970 125 Q CA 1.312 57.161 55.803 0.077 0.000 0.855 125 Q CB -0.150 28.634 28.738 0.078 0.000 0.911 125 Q HN 0.423 nan 8.270 nan 0.000 0.438 126 K N 1.058 121.471 120.400 0.021 0.000 2.062 126 K HA -0.042 4.278 4.320 0.001 0.000 0.205 126 K C 1.647 178.253 176.600 0.010 0.000 1.051 126 K CA 1.003 57.297 56.287 0.011 0.000 0.941 126 K CB -0.053 32.444 32.500 -0.005 0.000 0.719 126 K HN 0.112 nan 8.250 nan 0.000 0.440 127 I N -0.061 120.510 120.570 0.003 0.000 2.252 127 I HA -0.010 4.160 4.170 0.001 0.000 0.245 127 I C 0.874 177.001 176.117 0.016 0.000 1.102 127 I CA 0.746 62.055 61.300 0.015 0.000 1.385 127 I CB -0.437 37.568 38.000 0.008 0.000 1.064 127 I HN 0.417 nan 8.210 nan 0.000 0.414 128 G N 0.377 109.189 108.800 0.020 0.000 2.705 128 G HA2 -0.212 3.748 3.960 0.001 0.000 0.686 128 G HA3 -0.212 3.748 3.960 0.001 0.000 0.686 128 G C -0.042 174.861 174.900 0.004 0.000 1.285 128 G CA -0.269 44.844 45.100 0.023 0.000 0.800 128 G HN 0.136 nan 8.290 nan 0.000 0.611 129 L N 1.344 122.584 121.223 0.027 0.000 2.046 129 L HA -0.007 4.333 4.340 0.001 0.000 0.208 129 L C 2.405 179.253 176.870 -0.036 0.000 1.077 129 L CA 2.946 57.798 54.840 0.020 0.000 0.747 129 L CB -0.904 41.203 42.059 0.080 0.000 0.896 129 L HN 0.739 nan 8.230 nan 0.000 0.432 130 N N -0.799 117.883 118.700 -0.030 0.000 2.069 130 N HA -0.218 4.522 4.740 0.001 0.000 0.191 130 N C 1.739 177.186 175.510 -0.105 0.000 1.031 130 N CA 1.663 54.679 53.050 -0.057 0.000 0.852 130 N CB -0.131 38.328 38.487 -0.047 0.000 1.018 130 N HN 0.330 nan 8.380 nan 0.000 0.423 131 K N 0.458 120.797 120.400 -0.102 0.000 2.103 131 K HA -0.001 4.320 4.320 0.001 0.000 0.204 131 K C 1.910 178.428 176.600 -0.136 0.000 1.052 131 K CA 0.707 56.898 56.287 -0.159 0.000 0.945 131 K CB -0.037 32.413 32.500 -0.083 0.000 0.722 131 K HN 0.192 nan 8.250 nan 0.000 0.443 132 I N 1.364 121.871 120.570 -0.106 0.000 2.163 132 I HA -0.329 3.842 4.170 0.001 0.000 0.243 132 I C 2.104 178.069 176.117 -0.254 0.000 1.085 132 I CA 1.460 62.636 61.300 -0.207 0.000 1.347 132 I CB -0.158 37.550 38.000 -0.486 0.000 1.044 132 I HN 0.109 nan 8.210 nan 0.000 0.408 133 K N 0.517 120.792 120.400 -0.208 0.000 2.063 133 K HA -0.174 4.146 4.320 0.001 0.000 0.208 133 K C 1.883 178.386 176.600 -0.160 0.000 1.048 133 K CA 1.526 57.726 56.287 -0.145 0.000 0.928 133 K CB -0.249 32.205 32.500 -0.078 0.000 0.713 133 K HN 0.300 nan 8.250 nan 0.000 0.442 134 N N 0.332 118.904 118.700 -0.214 0.000 2.120 134 N HA -0.149 4.591 4.740 0.001 0.000 0.188 134 N C 1.679 176.979 175.510 -0.350 0.000 1.024 134 N CA 1.348 54.234 53.050 -0.273 0.000 0.852 134 N CB -0.474 37.804 38.487 -0.348 0.000 1.003 134 N HN 0.303 nan 8.380 nan 0.000 0.424 135 Y N 1.093 121.152 120.300 -0.401 0.000 2.242 135 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 135 Y C 2.216 177.595 175.900 -0.869 0.000 1.137 135 Y CA 0.430 58.065 58.100 -0.774 0.000 1.181 135 Y CB -0.153 37.776 38.460 -0.885 0.000 0.989 135 Y HN -0.011 nan 8.280 nan 0.000 0.527 136 L N -0.089 120.944 121.223 -0.317 0.000 2.131 136 L HA -0.258 4.082 4.340 0.001 0.000 0.210 136 L C 2.206 179.063 176.870 -0.022 0.000 1.092 136 L CA 1.461 56.224 54.840 -0.128 0.000 0.759 136 L CB -0.438 41.599 42.059 -0.037 0.000 0.903 136 L HN 0.208 nan 8.230 nan 0.000 0.435 137 K N -0.190 120.169 120.400 -0.068 0.000 2.025 137 K HA -0.150 4.170 4.320 0.001 0.000 0.207 137 K C 1.735 178.354 176.600 0.032 0.000 1.049 137 K CA 1.408 57.688 56.287 -0.012 0.000 0.933 137 K CB -0.178 32.297 32.500 -0.042 0.000 0.714 137 K HN 0.205 nan 8.250 nan 0.000 0.438 138 D N 0.218 120.607 120.400 -0.018 0.000 2.182 138 D HA -0.152 4.488 4.640 0.001 0.000 0.201 138 D C 1.390 177.927 176.300 0.395 0.000 0.986 138 D CA 1.160 55.233 54.000 0.121 0.000 0.847 138 D CB -0.033 40.816 40.800 0.082 0.000 0.942 138 D HN 0.123 nan 8.370 nan 0.000 0.467 139 F N 0.166 120.208 119.950 0.153 0.000 2.727 139 F HA 0.104 4.632 4.527 0.001 0.000 0.302 139 F C 0.557 176.447 175.800 0.151 0.000 1.097 139 F CA -0.691 57.435 58.000 0.211 0.000 1.330 139 F CB -0.703 38.395 39.000 0.165 0.000 1.084 139 F HN -0.163 nan 8.300 nan 0.000 0.578 140 D N 0.263 120.828 120.400 0.274 0.000 2.697 140 D HA -0.324 4.317 4.640 0.001 0.000 0.235 140 D C -0.461 175.904 176.300 0.109 0.000 1.167 140 D CA 0.426 54.517 54.000 0.153 0.000 0.656 140 D CB -1.711 39.160 40.800 0.118 0.000 1.025 140 D HN 0.401 nan 8.370 nan 0.000 0.419 141 Y N 0.770 121.071 120.300 0.002 0.000 2.650 141 Y HA 0.447 4.997 4.550 0.001 0.000 0.343 141 Y C 1.521 177.397 175.900 -0.040 0.000 1.078 141 Y CA 0.862 58.906 58.100 -0.094 0.000 1.356 141 Y CB 0.061 38.461 38.460 -0.099 0.000 1.204 141 Y HN 0.409 nan 8.280 nan 0.000 0.508 142 G N 4.537 113.176 108.800 -0.267 0.000 2.634 142 G HA2 -0.490 3.471 3.960 0.001 0.000 0.309 142 G HA3 -0.490 3.471 3.960 0.001 0.000 0.309 142 G C 0.860 175.755 174.900 -0.008 0.000 1.265 142 G CA 0.716 45.720 45.100 -0.160 0.000 0.998 142 G HN 0.866 nan 8.290 nan 0.000 0.551 143 N N 1.293 120.013 118.700 0.034 0.000 2.461 143 N HA 0.015 4.756 4.740 0.001 0.000 0.188 143 N C 1.203 176.764 175.510 0.085 0.000 1.134 143 N CA 1.413 54.494 53.050 0.052 0.000 0.878 143 N CB -0.183 38.331 38.487 0.044 0.000 0.972 143 N HN 0.995 nan 8.380 nan 0.000 0.456 144 Q N -0.867 119.017 119.800 0.140 0.000 2.461 144 Q HA -0.209 4.131 4.340 0.001 0.000 0.264 144 Q C -1.093 175.003 176.000 0.159 0.000 1.085 144 Q CA 1.126 57.029 55.803 0.166 0.000 1.006 144 Q CB -1.731 27.072 28.738 0.109 0.000 1.437 144 Q HN 0.472 nan 8.270 nan 0.000 0.514 145 D N -0.381 120.107 120.400 0.147 0.000 2.428 145 D HA 0.187 4.828 4.640 0.001 0.000 0.221 145 D C -0.694 175.688 176.300 0.137 0.000 1.123 145 D CA -0.363 53.706 54.000 0.115 0.000 0.869 145 D CB -0.035 40.800 40.800 0.058 0.000 1.032 145 D HN 0.176 nan 8.370 nan 0.000 0.506 146 F N 2.087 122.037 119.950 0.000 0.000 2.668 146 F HA 0.033 4.561 4.527 0.001 0.000 0.297 146 F C 2.027 177.832 175.800 0.009 0.000 1.124 146 F CA -0.113 57.886 58.000 -0.001 0.000 1.353 146 F CB 0.366 39.372 39.000 0.010 0.000 0.992 146 F HN 0.319 nan 8.300 nan 0.000 0.524 147 S N -1.243 114.475 115.700 0.030 0.000 2.461 147 S HA 0.265 4.735 4.470 0.001 0.000 0.228 147 S C 1.646 176.207 174.600 -0.065 0.000 1.005 147 S CA 0.445 58.650 58.200 0.009 0.000 0.942 147 S CB -0.601 62.608 63.200 0.015 0.000 0.776 147 S HN 0.593 nan 8.310 nan 0.000 0.514 148 G N 1.775 110.485 108.800 -0.149 0.000 2.547 148 G HA2 0.044 4.005 3.960 0.001 0.000 0.271 148 G HA3 0.044 4.005 3.960 0.001 0.000 0.271 148 G C 0.289 175.124 174.900 -0.108 0.000 1.209 148 G CA 0.430 45.421 45.100 -0.181 0.000 0.959 148 G HN 1.760 nan 8.290 nan 0.000 0.563 153 N N 0.571 119.263 118.700 -0.013 0.000 2.721 153 N HA -0.238 4.503 4.740 0.001 0.000 0.249 153 N C 0.409 175.917 175.510 -0.003 0.000 1.072 153 N CA 2.310 55.359 53.050 -0.002 0.000 0.710 153 N CB -1.802 36.689 38.487 0.007 0.000 0.993 153 N HN 2.096 nan 8.380 nan 0.000 0.547 154 N N -1.657 117.025 118.700 -0.029 0.000 2.204 154 N HA 0.285 5.026 4.740 0.001 0.000 0.219 154 N C 1.722 177.185 175.510 -0.079 0.000 1.151 154 N CA 1.018 54.041 53.050 -0.045 0.000 0.867 154 N CB -0.440 38.005 38.487 -0.070 0.000 1.043 154 N HN 0.640 nan 8.380 nan 0.000 0.516 155 G N 1.318 110.079 108.800 -0.065 0.000 2.469 155 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 155 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 155 G C 1.265 176.125 174.900 -0.067 0.000 1.150 155 G CA 0.817 45.832 45.100 -0.142 0.000 0.763 155 G HN 0.309 nan 8.290 nan 0.000 0.561 156 L N 1.569 122.895 121.223 0.172 0.000 2.129 156 L HA -0.038 4.302 4.340 0.001 0.000 0.212 156 L C 2.757 179.902 176.870 0.458 0.000 1.087 156 L CA 2.664 57.743 54.840 0.398 0.000 0.757 156 L CB -0.476 41.736 42.059 0.254 0.000 0.896 156 L HN 0.425 nan 8.230 nan 0.000 0.434 157 T N -6.125 108.546 114.554 0.195 0.000 3.044 157 T HA 0.222 4.572 4.350 0.001 0.000 0.260 157 T C 1.055 175.527 174.700 -0.380 0.000 1.019 157 T CA -0.089 62.104 62.100 0.156 0.000 0.921 157 T CB 0.193 69.123 68.868 0.102 0.000 1.053 157 T HN 0.305 nan 8.240 nan 0.000 0.533 158 E N 0.046 119.904 120.200 -0.570 0.000 2.665 158 E HA 0.374 4.725 4.350 0.001 0.000 0.225 158 E C 1.755 177.832 176.600 -0.871 0.000 0.922 158 E CA 0.457 56.364 56.400 -0.822 0.000 1.242 158 E CB 0.609 30.059 29.700 -0.418 0.000 1.197 158 E HN 0.465 nan 8.360 nan 0.000 0.581 159 A N 1.077 123.420 122.820 -0.796 0.000 2.070 159 A HA -0.145 4.175 4.320 0.001 0.000 0.220 159 A C 1.775 179.045 177.584 -0.523 0.000 1.159 159 A CA 1.147 52.742 52.037 -0.736 0.000 0.656 159 A CB -1.020 17.196 19.000 -1.305 0.000 0.800 159 A HN 0.456 nan 8.150 nan 0.000 0.453 160 W N -1.646 119.320 121.300 -0.557 0.000 3.290 160 W HA 0.527 5.187 4.660 0.000 0.000 0.287 160 W C -0.214 176.228 176.519 -0.129 0.000 1.288 160 W CA -0.394 56.715 57.345 -0.394 0.000 1.725 160 W CB -0.306 28.838 29.460 -0.527 0.000 1.103 160 W HN -0.035 nan 8.180 nan 0.000 0.670 161 L N 3.350 124.262 121.223 -0.519 0.000 2.353 161 L HA 0.245 4.585 4.340 0.001 0.000 0.269 161 L C 0.233 177.012 176.870 -0.152 0.000 1.085 161 L CA -0.654 53.984 54.840 -0.337 0.000 0.938 161 L CB 0.175 41.919 42.059 -0.525 0.000 1.312 161 L HN 0.022 nan 8.230 nan 0.000 0.429 162 E N 0.508 120.696 120.200 -0.020 0.000 2.199 162 E HA -0.235 4.116 4.350 0.001 0.000 0.208 162 E C 0.003 176.583 176.600 -0.034 0.000 1.310 162 E CA 0.878 57.289 56.400 0.019 0.000 0.709 162 E CB -0.757 28.979 29.700 0.061 0.000 1.127 162 E HN 0.718 nan 8.360 nan 0.000 0.354 163 S N -1.277 114.381 115.700 -0.069 0.000 4.199 163 S HA 0.403 4.874 4.470 0.001 0.000 0.257 163 S C 1.358 175.912 174.600 -0.077 0.000 1.079 163 S CA 0.356 58.493 58.200 -0.104 0.000 1.498 163 S CB 0.573 63.651 63.200 -0.203 0.000 1.260 163 S HN 0.234 nan 8.310 nan 0.000 0.749 164 S N 0.789 116.421 115.700 -0.112 0.000 2.387 164 S HA 0.141 4.611 4.470 0.001 0.000 0.226 164 S C 0.673 175.253 174.600 -0.034 0.000 1.026 164 S CA 0.317 58.476 58.200 -0.068 0.000 0.972 164 S CB -0.642 62.509 63.200 -0.081 0.000 0.814 164 S HN 0.474 nan 8.310 nan 0.000 0.477 165 L N 2.868 124.055 121.223 -0.061 0.000 2.367 165 L HA 0.448 4.788 4.340 0.001 0.000 0.275 165 L C -0.524 176.389 176.870 0.070 0.000 1.129 165 L CA 0.387 55.237 54.840 0.017 0.000 0.839 165 L CB 0.359 42.397 42.059 -0.035 0.000 1.133 165 L HN 0.083 nan 8.230 nan 0.000 0.453 166 K N 6.505 126.960 120.400 0.092 0.000 2.469 166 K HA 0.606 4.926 4.320 0.001 0.000 0.254 166 K C -1.407 175.228 176.600 0.059 0.000 0.939 166 K CA -0.565 55.781 56.287 0.099 0.000 0.812 166 K CB 2.693 35.237 32.500 0.074 0.000 1.301 166 K HN 0.688 nan 8.250 nan 0.000 0.433 167 I N 0.245 120.859 120.570 0.073 0.000 2.775 167 I HA 0.218 4.388 4.170 0.001 0.000 0.295 167 I C -0.686 175.515 176.117 0.140 0.000 1.287 167 I CA -0.321 60.953 61.300 -0.042 0.000 1.029 167 I CB 2.183 39.965 38.000 -0.363 0.000 1.282 167 I HN 0.778 nan 8.210 nan 0.000 0.426 168 S N 5.271 121.019 115.700 0.079 0.000 2.646 168 S HA 0.566 5.036 4.470 0.001 0.000 0.276 168 S C -2.234 172.497 174.600 0.218 0.000 1.222 168 S CA -1.119 57.168 58.200 0.145 0.000 1.014 168 S CB 1.553 64.776 63.200 0.038 0.000 0.991 168 S HN 0.486 nan 8.310 nan 0.000 0.533 169 P HA -0.143 nan 4.420 nan 0.000 0.216 169 P C 1.397 178.722 177.300 0.041 0.000 1.153 169 P CA 1.275 64.508 63.100 0.222 0.000 0.858 169 P CB 0.059 31.800 31.700 0.068 0.000 0.789 170 E N -0.193 120.000 120.200 -0.012 0.000 2.077 170 E HA -0.198 4.152 4.350 0.001 0.000 0.193 170 E C 1.943 178.474 176.600 -0.114 0.000 0.989 170 E CA 1.211 57.560 56.400 -0.085 0.000 0.800 170 E CB -0.451 29.219 29.700 -0.050 0.000 0.746 170 E HN 0.473 nan 8.360 nan 0.000 0.452 171 E N 0.528 120.684 120.200 -0.074 0.000 2.106 171 E HA -0.145 4.205 4.350 0.001 0.000 0.192 171 E C 2.210 178.740 176.600 -0.117 0.000 0.984 171 E CA 0.585 56.923 56.400 -0.102 0.000 0.806 171 E CB 0.052 29.678 29.700 -0.124 0.000 0.750 171 E HN 0.214 nan 8.360 nan 0.000 0.458 172 Q N 0.277 120.009 119.800 -0.114 0.000 2.084 172 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 172 Q C 2.327 178.258 176.000 -0.115 0.000 0.978 172 Q CA 0.844 56.579 55.803 -0.113 0.000 0.844 172 Q CB -0.075 28.576 28.738 -0.145 0.000 0.898 172 Q HN 0.345 nan 8.270 nan 0.000 0.426 173 I N 1.336 121.800 120.570 -0.176 0.000 2.151 173 I HA -0.286 3.885 4.170 0.001 0.000 0.243 173 I C 2.295 178.275 176.117 -0.228 0.000 1.080 173 I CA 1.510 62.646 61.300 -0.273 0.000 1.339 173 I CB -0.948 36.765 38.000 -0.478 0.000 1.039 173 I HN 0.281 nan 8.210 nan 0.000 0.409 174 Q N -0.467 119.224 119.800 -0.183 0.000 2.119 174 Q HA -0.180 4.160 4.340 0.001 0.000 0.201 174 Q C 2.116 178.113 176.000 -0.006 0.000 0.972 174 Q CA 1.203 56.943 55.803 -0.104 0.000 0.847 174 Q CB -0.764 27.930 28.738 -0.074 0.000 0.903 174 Q HN 0.451 nan 8.270 nan 0.000 0.433 175 F N 1.345 121.204 119.950 -0.151 0.000 2.102 175 F HA -0.159 4.368 4.527 0.000 0.000 0.298 175 F C 1.936 177.658 175.800 -0.130 0.000 1.105 175 F CA 1.069 58.993 58.000 -0.127 0.000 1.239 175 F CB -0.466 38.454 39.000 -0.134 0.000 0.991 175 F HN -0.024 nan 8.300 nan 0.000 0.474 176 L N -0.036 121.012 121.223 -0.291 0.000 2.042 176 L HA -0.233 4.107 4.340 0.001 0.000 0.210 176 L C 2.733 179.559 176.870 -0.073 0.000 1.076 176 L CA 1.509 56.165 54.840 -0.308 0.000 0.749 176 L CB -0.681 41.136 42.059 -0.402 0.000 0.893 176 L HN 0.060 nan 8.230 nan 0.000 0.432 177 R N 0.238 120.688 120.500 -0.084 0.000 2.083 177 R HA -0.193 4.148 4.340 0.001 0.000 0.237 177 R C 2.334 178.577 176.300 -0.095 0.000 1.137 177 R CA 1.521 57.594 56.100 -0.045 0.000 0.951 177 R CB -0.296 29.981 30.300 -0.039 0.000 0.851 177 R HN 0.344 nan 8.270 nan 0.000 0.434 178 K N 0.340 120.666 120.400 -0.124 0.000 2.152 178 K HA -0.120 4.200 4.320 0.001 0.000 0.206 178 K C 2.082 178.538 176.600 -0.241 0.000 1.048 178 K CA 1.224 57.433 56.287 -0.130 0.000 0.933 178 K CB -0.117 32.344 32.500 -0.065 0.000 0.721 178 K HN 0.187 nan 8.250 nan 0.000 0.447 179 I N 0.634 120.978 120.570 -0.377 0.000 2.133 179 I HA -0.263 3.907 4.170 0.001 0.000 0.238 179 I C 2.403 178.243 176.117 -0.461 0.000 1.074 179 I CA 1.162 62.172 61.300 -0.483 0.000 1.342 179 I CB -0.137 37.549 38.000 -0.523 0.000 1.053 179 I HN 0.116 nan 8.210 nan 0.000 0.404 180 I N 0.985 121.310 120.570 -0.408 0.000 2.546 180 I HA -0.216 3.954 4.170 0.001 0.000 0.255 180 I C 1.505 177.510 176.117 -0.187 0.000 1.163 180 I CA 1.187 62.201 61.300 -0.478 0.000 1.457 180 I CB -0.159 37.449 38.000 -0.653 0.000 1.092 180 I HN 0.279 nan 8.210 nan 0.000 0.434 181 N N 0.414 119.036 118.700 -0.130 0.000 2.461 181 N HA -0.056 4.684 4.740 0.001 0.000 0.188 181 N C 0.003 175.545 175.510 0.053 0.000 1.134 181 N CA 0.409 53.431 53.050 -0.046 0.000 0.878 181 N CB -0.291 38.163 38.487 -0.055 0.000 0.972 181 N HN 0.388 nan 8.380 nan 0.000 0.456 182 H N -0.620 118.343 119.070 -0.178 0.000 2.791 182 H HA -0.140 4.416 4.556 0.000 0.000 0.302 182 H C -0.467 174.806 175.328 -0.092 0.000 1.198 182 H CA 0.232 56.194 56.048 -0.142 0.000 1.145 182 H CB -1.572 28.111 29.762 -0.131 0.000 1.385 182 H HN 0.238 nan 8.280 nan 0.000 0.409 183 N N 1.011 119.696 118.700 -0.025 0.000 2.714 183 N HA 0.301 5.042 4.740 0.001 0.000 0.298 183 N C -0.162 175.350 175.510 0.004 0.000 1.298 183 N CA 0.124 53.173 53.050 -0.003 0.000 1.007 183 N CB 0.534 39.018 38.487 -0.005 0.000 1.318 183 N HN 0.371 nan 8.380 nan 0.000 0.516 184 L N 0.617 121.838 121.223 -0.003 0.000 2.401 184 L HA 0.480 4.820 4.340 0.001 0.000 0.266 184 L C -2.007 174.922 176.870 0.099 0.000 0.991 184 L CA -1.761 53.116 54.840 0.062 0.000 0.818 184 L CB 3.103 45.149 42.059 -0.023 0.000 1.321 184 L HN -0.092 nan 8.230 nan 0.000 0.413 185 P HA 0.083 nan 4.420 nan 0.000 0.225 185 P C -0.672 176.740 177.300 0.186 0.000 1.768 185 P CA 0.075 63.259 63.100 0.140 0.000 0.943 185 P CB -0.194 31.578 31.700 0.120 0.000 1.936 186 V N -2.840 117.171 119.914 0.162 0.000 3.074 186 V HA 0.530 4.651 4.120 0.001 0.000 0.314 186 V C 0.109 176.251 176.094 0.081 0.000 1.117 186 V CA -1.796 60.606 62.300 0.170 0.000 1.014 186 V CB 1.855 33.797 31.823 0.200 0.000 1.057 186 V HN -0.134 nan 8.190 nan 0.000 0.438 187 K N 2.149 122.598 120.400 0.081 0.000 2.524 187 K HA 0.086 4.407 4.320 0.001 0.000 0.279 187 K C 0.904 177.508 176.600 0.006 0.000 0.993 187 K CA 0.190 56.507 56.287 0.049 0.000 1.030 187 K CB 0.146 32.680 32.500 0.057 0.000 0.891 187 K HN 0.685 nan 8.250 nan 0.000 0.488 188 N N 1.258 119.983 118.700 0.041 0.000 2.094 188 N HA -0.189 4.552 4.740 0.001 0.000 0.191 188 N C 1.673 177.184 175.510 0.002 0.000 1.023 188 N CA 1.927 55.036 53.050 0.098 0.000 0.857 188 N CB -0.309 38.262 38.487 0.140 0.000 1.013 188 N HN 0.638 nan 8.380 nan 0.000 0.426 189 S N 0.100 115.779 115.700 -0.035 0.000 2.423 189 S HA 0.052 4.523 4.470 0.001 0.000 0.231 189 S C 2.091 176.553 174.600 -0.230 0.000 1.014 189 S CA 0.912 59.046 58.200 -0.110 0.000 0.965 189 S CB -0.273 62.883 63.200 -0.073 0.000 0.785 189 S HN 0.350 nan 8.310 nan 0.000 0.495 190 A N 2.051 124.783 122.820 -0.146 0.000 1.902 190 A HA 0.114 4.434 4.320 0.001 0.000 0.217 190 A C 2.195 179.621 177.584 -0.264 0.000 1.181 190 A CA 1.349 53.301 52.037 -0.143 0.000 0.623 190 A CB -0.780 18.241 19.000 0.035 0.000 0.818 190 A HN 0.559 nan 8.150 nan 0.000 0.443 191 I N -0.451 119.942 120.570 -0.295 0.000 2.142 191 I HA -0.207 3.963 4.170 0.001 0.000 0.240 191 I C 2.477 178.359 176.117 -0.392 0.000 1.078 191 I CA 1.359 62.401 61.300 -0.429 0.000 1.343 191 I CB -0.294 37.265 38.000 -0.735 0.000 1.046 191 I HN 0.276 nan 8.210 nan 0.000 0.405 192 E N 0.633 120.648 120.200 -0.308 0.000 2.152 192 E HA -0.143 4.208 4.350 0.001 0.000 0.192 192 E C 1.863 178.292 176.600 -0.284 0.000 0.983 192 E CA 0.823 57.075 56.400 -0.246 0.000 0.818 192 E CB -0.450 29.172 29.700 -0.131 0.000 0.758 192 E HN 0.470 nan 8.360 nan 0.000 0.467 193 N N 0.366 118.808 118.700 -0.431 0.000 2.120 193 N HA -0.087 4.654 4.740 0.001 0.000 0.188 193 N C 1.814 177.086 175.510 -0.397 0.000 1.024 193 N CA 1.319 54.022 53.050 -0.579 0.000 0.852 193 N CB -0.504 37.161 38.487 -1.371 0.000 1.003 193 N HN 0.122 nan 8.380 nan 0.000 0.424 194 T N 1.734 116.077 114.554 -0.353 0.000 2.737 194 T HA 0.037 4.387 4.350 0.001 0.000 0.265 194 T C 2.121 176.770 174.700 -0.084 0.000 1.038 194 T CA 0.635 62.662 62.100 -0.122 0.000 1.144 194 T CB -0.135 68.662 68.868 -0.118 0.000 0.866 194 T HN 0.163 nan 8.240 nan 0.000 0.434 195 I N 0.927 121.400 120.570 -0.162 0.000 2.179 195 I HA -0.170 4.000 4.170 0.001 0.000 0.242 195 I C 2.753 178.919 176.117 0.082 0.000 1.088 195 I CA 1.403 62.626 61.300 -0.129 0.000 1.357 195 I CB -0.377 37.346 38.000 -0.461 0.000 1.051 195 I HN 0.339 nan 8.210 nan 0.000 0.409 196 E N 1.235 121.450 120.200 0.025 0.000 2.085 196 E HA -0.263 4.088 4.350 0.001 0.000 0.194 196 E C 1.705 178.424 176.600 0.200 0.000 0.994 196 E CA 1.485 57.973 56.400 0.146 0.000 0.801 196 E CB 0.035 29.750 29.700 0.025 0.000 0.743 196 E HN 0.429 nan 8.360 nan 0.000 0.453 197 N N -0.178 118.595 118.700 0.121 0.000 2.459 197 N HA -0.064 4.676 4.740 0.001 0.000 0.181 197 N C 1.259 176.831 175.510 0.103 0.000 1.046 197 N CA 0.828 53.950 53.050 0.119 0.000 0.904 197 N CB 0.006 38.566 38.487 0.122 0.000 0.964 197 N HN 0.329 nan 8.380 nan 0.000 0.444 198 M N -0.848 118.853 119.600 0.168 0.000 2.556 198 M HA 0.029 4.509 4.480 0.001 0.000 0.245 198 M C -0.038 176.405 176.300 0.240 0.000 1.128 198 M CA -0.131 55.272 55.300 0.172 0.000 1.069 198 M CB 0.024 32.754 32.600 0.216 0.000 1.469 198 M HN -0.006 nan 8.290 nan 0.000 0.494 199 Y N 1.285 121.676 120.300 0.152 0.000 2.610 199 Y HA -0.039 4.511 4.550 0.000 0.000 0.332 199 Y C 0.458 176.301 175.900 -0.095 0.000 1.201 199 Y CA 0.718 58.730 58.100 -0.147 0.000 1.465 199 Y CB 0.502 38.840 38.460 -0.204 0.000 1.283 199 Y HN 0.072 nan 8.280 nan 0.000 0.563 200 L N 3.559 124.173 121.223 -1.015 0.000 2.586 200 L HA 0.221 4.561 4.340 0.001 0.000 0.204 200 L C -0.196 176.152 176.870 -0.870 0.000 1.053 200 L CA 0.238 54.681 54.840 -0.661 0.000 0.856 200 L CB 0.235 42.160 42.059 -0.224 0.000 1.192 200 L HN 0.781 nan 8.230 nan 0.000 0.484 201 Q N -1.918 117.212 119.800 -1.116 0.000 2.943 201 Q HA 0.232 4.572 4.340 0.001 0.000 0.305 201 Q C -2.020 173.852 176.000 -0.213 0.000 0.873 201 Q CA -0.934 54.567 55.803 -0.504 0.000 0.773 201 Q CB 0.977 29.580 28.738 -0.225 0.000 1.501 201 Q HN -0.237 nan 8.270 nan 0.000 0.442 202 D N 0.778 121.192 120.400 0.023 0.000 2.225 202 D HA 0.505 5.145 4.640 0.001 0.000 0.249 202 D C -0.127 176.186 176.300 0.021 0.000 1.052 202 D CA -0.293 53.753 54.000 0.076 0.000 0.909 202 D CB 1.108 41.969 40.800 0.102 0.000 1.186 202 D HN 0.409 nan 8.370 nan 0.000 0.431 203 L N 1.144 122.387 121.223 0.033 0.000 2.490 203 L HA 0.119 4.459 4.340 0.001 0.000 0.245 203 L C 1.473 178.346 176.870 0.006 0.000 1.185 203 L CA -0.667 54.177 54.840 0.007 0.000 0.813 203 L CB 0.416 42.480 42.059 0.010 0.000 1.233 203 L HN 0.243 nan 8.230 nan 0.000 0.489 204 D N 0.283 120.677 120.400 -0.011 0.000 2.158 204 D HA -0.161 4.479 4.640 0.001 0.000 0.197 204 D C 1.213 177.513 176.300 0.001 0.000 0.995 204 D CA 1.422 55.415 54.000 -0.011 0.000 0.846 204 D CB -0.322 40.463 40.800 -0.025 0.000 0.941 204 D HN 0.546 nan 8.370 nan 0.000 0.456 205 N N -0.877 117.827 118.700 0.006 0.000 2.276 205 N HA 0.025 4.765 4.740 0.001 0.000 0.212 205 N C -0.132 175.399 175.510 0.034 0.000 1.127 205 N CA 0.050 53.110 53.050 0.016 0.000 0.834 205 N CB 0.608 39.101 38.487 0.010 0.000 1.014 205 N HN -0.238 nan 8.380 nan 0.000 0.491 206 S N -2.122 113.603 115.700 0.041 0.000 3.018 206 S HA -0.173 4.297 4.470 0.001 0.000 0.274 206 S C -0.022 174.631 174.600 0.090 0.000 1.300 206 S CA 1.068 59.304 58.200 0.060 0.000 1.179 206 S CB -2.207 61.024 63.200 0.051 0.000 1.427 206 S HN 0.647 nan 8.310 nan 0.000 0.668 207 T N 3.735 118.346 114.554 0.095 0.000 2.928 207 T HA 0.121 4.471 4.350 0.001 0.000 0.305 207 T C 0.422 175.225 174.700 0.171 0.000 1.035 207 T CA 0.255 62.440 62.100 0.142 0.000 1.145 207 T CB 0.333 69.278 68.868 0.130 0.000 0.963 207 T HN 0.095 nan 8.240 nan 0.000 0.545 208 K N 2.864 123.411 120.400 0.246 0.000 2.297 208 K HA 0.278 4.598 4.320 0.001 0.000 0.286 208 K C -0.406 176.370 176.600 0.293 0.000 1.053 208 K CA -0.675 55.780 56.287 0.281 0.000 0.940 208 K CB 1.129 33.849 32.500 0.365 0.000 1.019 208 K HN 0.317 nan 8.250 nan 0.000 0.475 209 L N 4.578 125.869 121.223 0.113 0.000 2.280 209 L HA 0.329 4.669 4.340 0.001 0.000 0.287 209 L C -1.482 175.383 176.870 -0.009 0.000 1.023 209 L CA -0.407 54.529 54.840 0.160 0.000 0.819 209 L CB 0.365 42.478 42.059 0.090 0.000 1.212 209 L HN 0.408 nan 8.230 nan 0.000 0.420 210 Y N 3.897 124.392 120.300 0.325 0.000 2.364 210 Y HA 0.835 5.385 4.550 0.000 0.000 0.340 210 Y C 0.728 176.695 175.900 0.111 0.000 0.975 210 Y CA -0.487 57.771 58.100 0.263 0.000 1.089 210 Y CB 2.258 40.966 38.460 0.415 0.000 1.192 210 Y HN 0.743 nan 8.280 nan 0.000 0.454 211 G N 1.909 110.793 108.800 0.140 0.000 2.559 211 G HA2 0.572 4.532 3.960 0.001 0.000 0.291 211 G HA3 0.572 4.532 3.960 0.001 0.000 0.291 211 G C -2.304 172.541 174.900 -0.091 0.000 1.424 211 G CA -1.033 43.938 45.100 -0.214 0.000 0.786 211 G HN 0.365 nan 8.290 nan 0.000 0.485 212 K N 0.135 120.387 120.400 -0.247 0.000 2.535 212 K HA 0.677 4.997 4.320 0.001 0.000 0.251 212 K C 0.060 176.747 176.600 0.144 0.000 0.942 212 K CA -0.380 55.892 56.287 -0.024 0.000 0.798 212 K CB 1.568 33.977 32.500 -0.151 0.000 1.267 212 K HN 0.871 nan 8.250 nan 0.000 0.434 213 T N -0.112 114.635 114.554 0.320 0.000 2.918 213 T HA 0.834 5.185 4.350 0.001 0.000 0.283 213 T C 0.328 175.186 174.700 0.263 0.000 1.001 213 T CA -0.623 61.709 62.100 0.388 0.000 1.041 213 T CB 1.569 70.625 68.868 0.313 0.000 1.028 213 T HN 0.615 nan 8.240 nan 0.000 0.511 214 G N -0.787 108.222 108.800 0.349 0.000 2.733 214 G HA2 0.732 4.693 3.960 0.001 0.000 0.297 214 G HA3 0.732 4.693 3.960 0.001 0.000 0.297 214 G C -1.571 173.559 174.900 0.383 0.000 1.422 214 G CA -0.617 44.689 45.100 0.344 0.000 0.942 214 G HN 1.107 nan 8.290 nan 0.000 0.510 215 A N -0.297 122.691 122.820 0.280 0.000 2.574 215 A HA 1.041 5.361 4.320 0.001 0.000 0.297 215 A C -0.166 177.481 177.584 0.105 0.000 1.062 215 A CA -0.034 52.097 52.037 0.157 0.000 0.686 215 A CB 1.908 20.947 19.000 0.066 0.000 1.285 215 A HN 2.316 nan 8.150 nan 0.000 0.403 216 G N -0.341 108.457 108.800 -0.004 0.000 2.547 216 G HA2 0.606 4.566 3.960 0.001 0.000 0.291 216 G HA3 0.606 4.566 3.960 0.001 0.000 0.291 216 G C -1.277 173.540 174.900 -0.139 0.000 1.471 216 G CA -0.612 44.475 45.100 -0.021 0.000 0.798 216 G HN 0.536 nan 8.290 nan 0.000 0.504 220 A N 2.926 125.791 122.820 0.074 0.000 2.567 220 A HA 0.453 4.773 4.320 0.001 0.000 0.240 220 A C 1.330 178.935 177.584 0.034 0.000 1.053 220 A CA 0.530 52.594 52.037 0.045 0.000 0.755 220 A CB -0.733 18.280 19.000 0.023 0.000 0.978 220 A HN 1.363 nan 8.150 nan 0.000 0.507 221 N N 0.078 118.789 118.700 0.019 0.000 2.828 221 N HA -0.148 4.593 4.740 0.001 0.000 0.248 221 N C -0.058 175.459 175.510 0.011 0.000 1.044 221 N CA 1.780 54.834 53.050 0.006 0.000 0.851 221 N CB -0.760 37.729 38.487 0.004 0.000 1.136 221 N HN 0.806 nan 8.380 nan 0.000 0.572 222 R N -0.940 119.577 120.500 0.029 0.000 2.869 222 R HA 0.464 4.804 4.340 0.001 0.000 0.263 222 R C 1.313 177.648 176.300 0.058 0.000 1.066 222 R CA 0.057 56.181 56.100 0.039 0.000 0.960 222 R CB 0.238 30.569 30.300 0.052 0.000 1.221 222 R HN 0.148 nan 8.270 nan 0.000 0.474 223 T N -2.308 112.287 114.554 0.069 0.000 3.060 223 T HA 0.272 4.623 4.350 0.001 0.000 0.249 223 T C 1.130 175.980 174.700 0.249 0.000 1.079 223 T CA -0.075 62.088 62.100 0.106 0.000 1.013 223 T CB 0.008 68.911 68.868 0.058 0.000 0.975 223 T HN 0.215 nan 8.240 nan 0.000 0.518 224 L N 1.621 122.954 121.223 0.183 0.000 2.467 224 L HA 0.283 4.624 4.340 0.001 0.000 0.270 224 L C 0.433 177.404 176.870 0.168 0.000 1.205 224 L CA -0.138 54.789 54.840 0.146 0.000 0.828 224 L CB 0.362 42.469 42.059 0.080 0.000 1.101 224 L HN 0.247 nan 8.230 nan 0.000 0.479 225 Q N 1.911 121.738 119.800 0.046 0.000 2.337 225 Q HA 0.384 4.724 4.340 0.001 0.000 0.266 225 Q C -1.120 174.838 176.000 -0.069 0.000 1.023 225 Q CA -0.902 54.839 55.803 -0.104 0.000 0.829 225 Q CB 2.182 30.800 28.738 -0.201 0.000 1.306 225 Q HN 0.484 nan 8.270 nan 0.000 0.449 226 N N 0.363 119.016 118.700 -0.078 0.000 2.405 226 N HA 0.626 5.367 4.740 0.001 0.000 0.299 226 N C -0.857 174.605 175.510 -0.080 0.000 1.075 226 N CA -0.243 52.749 53.050 -0.096 0.000 0.884 226 N CB 1.999 40.453 38.487 -0.055 0.000 1.194 226 N HN 0.737 nan 8.380 nan 0.000 0.491 227 G N 0.431 109.150 108.800 -0.136 0.000 2.638 227 G HA2 0.632 4.593 3.960 0.001 0.000 0.302 227 G HA3 0.632 4.593 3.960 0.001 0.000 0.302 227 G C -1.800 173.062 174.900 -0.064 0.000 1.365 227 G CA -0.584 44.515 45.100 -0.001 0.000 0.987 227 G HN 0.403 nan 8.290 nan 0.000 0.495 228 W N 0.407 121.806 121.300 0.165 0.000 2.936 228 W HA 0.716 5.377 4.660 0.001 0.000 0.338 228 W C -1.274 175.425 176.519 0.300 0.000 1.121 228 W CA -0.902 56.557 57.345 0.190 0.000 1.209 228 W CB 2.723 32.257 29.460 0.123 0.000 1.420 228 W HN 0.431 nan 8.180 nan 0.000 0.516 229 F N 3.539 123.741 119.950 0.421 0.000 2.607 229 F HA 0.466 4.994 4.527 0.001 0.000 0.322 229 F C -0.700 175.266 175.800 0.276 0.000 1.176 229 F CA -0.880 57.314 58.000 0.322 0.000 0.977 229 F CB 1.138 40.336 39.000 0.330 0.000 1.242 229 F HN 0.500 nan 8.300 nan 0.000 0.465 230 E N 4.326 124.121 120.200 -0.675 0.000 2.433 230 E HA 0.888 5.239 4.350 0.001 0.000 0.278 230 E C -0.787 174.944 176.600 -1.448 0.000 0.976 230 E CA -0.980 54.797 56.400 -1.039 0.000 0.793 230 E CB 2.348 31.719 29.700 -0.549 0.000 1.311 230 E HN 0.966 nan 8.360 nan 0.000 0.460 231 G N 0.237 107.906 108.800 -1.885 0.000 2.534 231 G HA2 0.259 4.220 3.960 0.001 0.000 0.142 231 G HA3 0.259 4.220 3.960 0.001 0.000 0.142 231 G C -1.823 172.240 174.900 -1.396 0.000 1.178 231 G CA -0.653 43.509 45.100 -1.562 0.000 1.037 231 G HN 0.346 nan 8.290 nan 0.000 0.474 232 F N 0.799 120.728 119.950 -0.034 0.000 2.576 232 F HA 0.790 5.317 4.527 0.000 0.000 0.313 232 F C 0.348 176.476 175.800 0.548 0.000 1.078 232 F CA -0.960 57.158 58.000 0.196 0.000 0.921 232 F CB 2.131 41.111 39.000 -0.033 0.000 1.232 232 F HN 0.598 nan 8.300 nan 0.000 0.459 233 I N 0.644 121.639 120.570 0.708 0.000 2.569 233 I HA 0.744 4.914 4.170 0.001 0.000 0.296 233 I C -1.297 175.155 176.117 0.559 0.000 1.028 233 I CA -0.817 60.848 61.300 0.609 0.000 1.082 233 I CB 2.342 40.601 38.000 0.433 0.000 1.264 233 I HN 0.453 nan 8.210 nan 0.000 0.429 234 I N 4.633 125.502 120.570 0.498 0.000 2.439 234 I HA 0.294 4.465 4.170 0.001 0.000 0.285 234 I C 0.537 176.850 176.117 0.325 0.000 1.021 234 I CA -0.537 60.983 61.300 0.367 0.000 1.091 234 I CB 2.114 40.291 38.000 0.295 0.000 1.242 234 I HN 0.871 nan 8.210 nan 0.000 0.439 235 S N 5.467 121.366 115.700 0.332 0.000 2.596 235 S HA 0.189 4.659 4.470 0.001 0.000 0.260 235 S C 1.057 175.764 174.600 0.179 0.000 1.336 235 S CA -0.383 57.973 58.200 0.260 0.000 0.993 235 S CB 1.088 64.464 63.200 0.294 0.000 0.923 235 S HN 0.635 nan 8.310 nan 0.000 0.567 236 K N 0.729 121.209 120.400 0.134 0.000 2.218 236 K HA -0.112 4.209 4.320 0.001 0.000 0.205 236 K C 2.102 178.752 176.600 0.083 0.000 1.046 236 K CA 1.632 57.976 56.287 0.095 0.000 0.933 236 K CB -0.486 32.057 32.500 0.071 0.000 0.728 236 K HN 0.841 nan 8.250 nan 0.000 0.454 237 S N -1.144 114.615 115.700 0.099 0.000 2.593 237 S HA 0.134 4.604 4.470 0.001 0.000 0.217 237 S C 1.199 175.844 174.600 0.075 0.000 0.966 237 S CA 0.401 58.650 58.200 0.082 0.000 0.914 237 S CB 0.558 63.813 63.200 0.092 0.000 0.776 237 S HN 0.413 nan 8.310 nan 0.000 0.523 238 G N 0.548 109.403 108.800 0.090 0.000 2.157 238 G HA2 -0.272 3.689 3.960 0.001 0.000 0.239 238 G HA3 -0.272 3.689 3.960 0.001 0.000 0.239 238 G C -0.074 174.842 174.900 0.026 0.000 0.982 238 G CA 0.107 45.235 45.100 0.047 0.000 0.650 238 G HN 0.793 nan 8.290 nan 0.000 0.527 239 H N 1.216 120.285 119.070 -0.002 0.000 2.803 239 H HA 0.553 5.110 4.556 0.001 0.000 0.330 239 H C 0.525 175.737 175.328 -0.194 0.000 1.057 239 H CA 0.447 56.429 56.048 -0.109 0.000 1.458 239 H CB 0.455 30.178 29.762 -0.065 0.000 1.470 239 H HN 0.255 nan 8.280 nan 0.000 0.560 240 K N 4.699 124.905 120.400 -0.323 0.000 2.206 240 K HA 0.291 4.611 4.320 0.001 0.000 0.264 240 K C -1.358 175.052 176.600 -0.316 0.000 0.967 240 K CA -0.566 55.609 56.287 -0.187 0.000 0.844 240 K CB 1.481 33.871 32.500 -0.183 0.000 1.099 240 K HN 0.469 nan 8.250 nan 0.000 0.441 241 Y N -0.125 120.337 120.300 0.271 0.000 2.576 241 Y HA 0.452 5.003 4.550 0.001 0.000 0.346 241 Y C -0.184 175.904 175.900 0.314 0.000 1.018 241 Y CA -1.307 56.965 58.100 0.287 0.000 1.050 241 Y CB 1.762 40.396 38.460 0.290 0.000 1.280 241 Y HN 0.279 nan 8.280 nan 0.000 0.474 242 V N 0.258 120.422 119.914 0.416 0.000 2.715 242 V HA 0.881 5.001 4.120 0.001 0.000 0.310 242 V C -1.069 175.140 176.094 0.193 0.000 1.054 242 V CA -1.117 61.300 62.300 0.195 0.000 0.928 242 V CB 1.652 33.498 31.823 0.039 0.000 1.007 242 V HN 0.726 nan 8.190 nan 0.000 0.437 243 F N 1.404 121.290 119.950 -0.107 0.000 2.631 243 F HA 0.953 5.481 4.527 0.001 0.000 0.308 243 F C -1.403 174.231 175.800 -0.276 0.000 1.097 243 F CA -1.230 56.641 58.000 -0.215 0.000 0.952 243 F CB 1.796 40.697 39.000 -0.164 0.000 1.307 243 F HN 0.444 nan 8.300 nan 0.000 0.450 244 V N 1.726 121.494 119.914 -0.244 0.000 2.686 244 V HA 0.615 4.735 4.120 0.001 0.000 0.306 244 V C -0.951 175.181 176.094 0.063 0.000 1.065 244 V CA -0.611 61.626 62.300 -0.105 0.000 0.894 244 V CB 1.693 33.505 31.823 -0.018 0.000 1.004 244 V HN 0.994 nan 8.190 nan 0.000 0.424 245 S N 3.272 119.208 115.700 0.394 0.000 2.478 245 S HA 0.907 5.378 4.470 0.001 0.000 0.312 245 S C -0.413 174.435 174.600 0.413 0.000 1.094 245 S CA 0.198 58.758 58.200 0.600 0.000 1.081 245 S CB 1.208 64.943 63.200 0.891 0.000 1.007 245 S HN 1.329 nan 8.310 nan 0.000 0.475 246 A N 3.462 126.404 122.820 0.203 0.000 2.587 246 A HA 0.894 5.215 4.320 0.001 0.000 0.293 246 A C -1.478 176.050 177.584 -0.093 0.000 1.087 246 A CA -0.836 51.138 52.037 -0.104 0.000 0.692 246 A CB 1.248 19.925 19.000 -0.538 0.000 1.291 246 A HN 1.489 nan 8.150 nan 0.000 0.407 247 L N -2.312 118.821 121.223 -0.149 0.000 2.622 247 L HA 0.948 5.289 4.340 0.001 0.000 0.258 247 L C -0.788 176.014 176.870 -0.114 0.000 0.996 247 L CA -0.382 54.430 54.840 -0.046 0.000 0.858 247 L CB 1.733 43.932 42.059 0.233 0.000 1.449 247 L HN 0.493 nan 8.230 nan 0.000 0.411 248 T N 0.340 114.853 114.554 -0.068 0.000 2.881 248 T HA 0.923 5.273 4.350 0.001 0.000 0.290 248 T C -0.295 174.406 174.700 0.001 0.000 1.000 248 T CA -0.219 61.849 62.100 -0.052 0.000 0.978 248 T CB 1.648 70.475 68.868 -0.068 0.000 0.997 248 T HN 1.228 nan 8.240 nan 0.000 0.443 249 G N 1.641 110.449 108.800 0.014 0.000 2.576 249 G HA2 0.442 4.403 3.960 0.001 0.000 0.290 249 G HA3 0.442 4.403 3.960 0.001 0.000 0.290 249 G C -1.575 173.351 174.900 0.043 0.000 1.442 249 G CA -0.839 44.282 45.100 0.036 0.000 0.792 249 G HN 0.542 nan 8.290 nan 0.000 0.491 250 N N 0.550 119.280 118.700 0.050 0.000 2.439 250 N HA 0.272 5.013 4.740 0.001 0.000 0.243 250 N C 0.510 176.054 175.510 0.057 0.000 1.088 250 N CA -0.368 52.719 53.050 0.061 0.000 0.940 250 N CB 0.436 38.954 38.487 0.053 0.000 1.180 250 N HN 0.354 nan 8.380 nan 0.000 0.505 251 L N 2.438 123.700 121.223 0.065 0.000 3.014 251 L HA 0.368 4.709 4.340 0.001 0.000 0.263 251 L C 1.231 178.147 176.870 0.076 0.000 1.207 251 L CA -0.194 54.676 54.840 0.051 0.000 1.017 251 L CB -0.406 41.666 42.059 0.022 0.000 1.360 251 L HN 0.743 nan 8.230 nan 0.000 0.560 252 G N 1.193 110.056 108.800 0.105 0.000 2.542 252 G HA2 -0.335 3.625 3.960 0.001 0.000 0.235 252 G HA3 -0.335 3.625 3.960 0.001 0.000 0.235 252 G C 0.634 175.658 174.900 0.206 0.000 1.286 252 G CA 0.154 45.324 45.100 0.117 0.000 0.904 252 G HN 0.324 nan 8.290 nan 0.000 0.577 253 S N -0.570 115.227 115.700 0.162 0.000 2.503 253 S HA 0.205 4.676 4.470 0.001 0.000 0.217 253 S C 0.767 175.530 174.600 0.271 0.000 0.999 253 S CA 1.107 59.419 58.200 0.186 0.000 0.914 253 S CB 0.183 63.425 63.200 0.070 0.000 0.782 253 S HN 0.860 nan 8.310 nan 0.000 0.520 254 N N 1.830 120.641 118.700 0.184 0.000 2.414 254 N HA 0.321 5.062 4.740 0.001 0.000 0.256 254 N C -1.096 174.470 175.510 0.094 0.000 1.029 254 N CA -0.589 52.541 53.050 0.134 0.000 0.948 254 N CB 0.902 39.429 38.487 0.066 0.000 1.102 254 N HN 0.215 nan 8.380 nan 0.000 0.496 255 L N 4.174 125.436 121.223 0.066 0.000 2.536 255 L HA 0.201 4.542 4.340 0.001 0.000 0.282 255 L C 0.915 177.742 176.870 -0.072 0.000 1.147 255 L CA 0.660 55.417 54.840 -0.139 0.000 0.936 255 L CB -0.487 41.465 42.059 -0.178 0.000 1.279 255 L HN 0.748 nan 8.230 nan 0.000 0.461 256 T N -2.443 112.071 114.554 -0.067 0.000 3.111 256 T HA 0.056 4.406 4.350 0.001 0.000 0.284 256 T C 1.540 176.224 174.700 -0.027 0.000 0.983 256 T CA 0.267 62.348 62.100 -0.032 0.000 0.900 256 T CB -0.076 68.781 68.868 -0.019 0.000 1.132 256 T HN 0.528 nan 8.240 nan 0.000 0.531 257 S N 2.736 118.409 115.700 -0.044 0.000 2.383 257 S HA -0.200 4.270 4.470 0.001 0.000 0.229 257 S C 2.261 176.887 174.600 0.043 0.000 1.030 257 S CA 1.551 59.744 58.200 -0.011 0.000 1.002 257 S CB -1.036 62.137 63.200 -0.045 0.000 0.829 257 S HN 0.725 nan 8.310 nan 0.000 0.467 258 S N 2.255 117.993 115.700 0.063 0.000 2.387 258 S HA 0.089 4.559 4.470 0.001 0.000 0.226 258 S C 1.878 176.517 174.600 0.064 0.000 1.026 258 S CA 0.764 59.042 58.200 0.130 0.000 0.972 258 S CB -0.921 62.381 63.200 0.170 0.000 0.814 258 S HN 0.544 nan 8.310 nan 0.000 0.477 259 I N 2.012 122.589 120.570 0.011 0.000 2.163 259 I HA -0.215 3.955 4.170 0.001 0.000 0.243 259 I C 2.835 178.912 176.117 -0.067 0.000 1.085 259 I CA 1.779 63.053 61.300 -0.043 0.000 1.347 259 I CB -0.329 37.648 38.000 -0.038 0.000 1.044 259 I HN 0.346 nan 8.210 nan 0.000 0.408 260 K N 1.219 121.593 120.400 -0.043 0.000 2.025 260 K HA -0.168 4.153 4.320 0.001 0.000 0.207 260 K C 2.251 178.810 176.600 -0.068 0.000 1.049 260 K CA 1.427 57.667 56.287 -0.077 0.000 0.933 260 K CB -0.130 32.335 32.500 -0.058 0.000 0.714 260 K HN 0.280 nan 8.250 nan 0.000 0.438 261 A N 1.656 124.513 122.820 0.061 0.000 1.908 261 A HA -0.231 4.089 4.320 0.001 0.000 0.218 261 A C 2.055 179.764 177.584 0.208 0.000 1.181 261 A CA 1.958 54.127 52.037 0.221 0.000 0.627 261 A CB -0.492 18.714 19.000 0.343 0.000 0.818 261 A HN 0.411 nan 8.150 nan 0.000 0.445 262 K N -0.206 120.200 120.400 0.010 0.000 2.031 262 K HA -0.141 4.179 4.320 0.001 0.000 0.205 262 K C 2.206 178.630 176.600 -0.293 0.000 1.049 262 K CA 1.581 57.621 56.287 -0.413 0.000 0.939 262 K CB -0.223 31.789 32.500 -0.812 0.000 0.717 262 K HN 0.401 nan 8.250 nan 0.000 0.438 263 K N 0.424 120.693 120.400 -0.218 0.000 2.063 263 K HA -0.187 4.133 4.320 0.001 0.000 0.208 263 K C 1.701 178.188 176.600 -0.187 0.000 1.048 263 K CA 1.870 58.040 56.287 -0.194 0.000 0.928 263 K CB -0.081 32.317 32.500 -0.170 0.000 0.713 263 K HN 0.151 nan 8.250 nan 0.000 0.442 264 N N 0.709 119.284 118.700 -0.209 0.000 2.120 264 N HA -0.137 4.604 4.740 0.001 0.000 0.188 264 N C 1.640 177.060 175.510 -0.149 0.000 1.024 264 N CA 1.435 54.310 53.050 -0.292 0.000 0.852 264 N CB -0.490 37.620 38.487 -0.629 0.000 1.003 264 N HN 0.310 nan 8.380 nan 0.000 0.424 265 A N 1.022 123.892 122.820 0.084 0.000 1.902 265 A HA -0.063 4.258 4.320 0.001 0.000 0.217 265 A C 2.314 179.878 177.584 -0.033 0.000 1.181 265 A CA 0.982 53.158 52.037 0.230 0.000 0.623 265 A CB -0.694 18.718 19.000 0.688 0.000 0.818 265 A HN 0.227 nan 8.150 nan 0.000 0.443 266 I N -0.578 119.953 120.570 -0.064 0.000 2.252 266 I HA -0.212 3.958 4.170 0.001 0.000 0.245 266 I C 2.594 178.625 176.117 -0.143 0.000 1.102 266 I CA 1.666 62.901 61.300 -0.108 0.000 1.385 266 I CB -0.610 37.316 38.000 -0.124 0.000 1.064 266 I HN 0.259 nan 8.210 nan 0.000 0.414 267 T N 1.271 115.725 114.554 -0.167 0.000 2.652 267 T HA -0.160 4.190 4.350 0.001 0.000 0.267 267 T C 1.922 176.496 174.700 -0.210 0.000 1.039 267 T CA 1.541 63.534 62.100 -0.179 0.000 1.153 267 T CB -0.302 68.448 68.868 -0.197 0.000 0.863 267 T HN 0.219 nan 8.240 nan 0.000 0.428 268 I N 0.664 121.057 120.570 -0.296 0.000 2.163 268 I HA -0.160 4.010 4.170 0.001 0.000 0.243 268 I C 2.310 178.253 176.117 -0.289 0.000 1.085 268 I CA 1.283 62.346 61.300 -0.394 0.000 1.347 268 I CB -0.418 37.095 38.000 -0.812 0.000 1.044 268 I HN 0.187 nan 8.210 nan 0.000 0.408 269 L N 0.323 121.403 121.223 -0.239 0.000 2.046 269 L HA -0.230 4.110 4.340 0.001 0.000 0.208 269 L C 2.263 179.060 176.870 -0.121 0.000 1.077 269 L CA 1.211 55.962 54.840 -0.149 0.000 0.747 269 L CB -0.751 41.212 42.059 -0.161 0.000 0.896 269 L HN 0.330 nan 8.230 nan 0.000 0.432 270 N N -0.682 117.947 118.700 -0.118 0.000 2.244 270 N HA -0.124 4.617 4.740 0.001 0.000 0.183 270 N C 1.802 177.257 175.510 -0.092 0.000 1.016 270 N CA 1.642 54.637 53.050 -0.091 0.000 0.866 270 N CB -0.218 38.218 38.487 -0.086 0.000 0.980 270 N HN 0.313 nan 8.380 nan 0.000 0.430 271 T N 1.204 115.689 114.554 -0.115 0.000 2.857 271 T HA 0.080 4.431 4.350 0.001 0.000 0.266 271 T C 2.086 176.729 174.700 -0.094 0.000 1.048 271 T CA 0.416 62.452 62.100 -0.105 0.000 1.139 271 T CB -0.027 68.764 68.868 -0.128 0.000 0.874 271 T HN 0.128 nan 8.240 nan 0.000 0.455 272 L N 1.081 122.241 121.223 -0.105 0.000 2.275 272 L HA 0.058 4.398 4.340 0.001 0.000 0.215 272 L C 1.163 177.979 176.870 -0.090 0.000 1.119 272 L CA 0.366 55.150 54.840 -0.093 0.000 0.790 272 L CB -0.632 41.371 42.059 -0.095 0.000 0.919 272 L HN 0.318 nan 8.230 nan 0.000 0.443 273 N N -0.150 118.500 118.700 -0.083 0.000 2.735 273 N HA -0.211 4.529 4.740 0.001 0.000 0.248 273 N C -0.252 175.217 175.510 -0.068 0.000 1.083 273 N CA 0.411 53.424 53.050 -0.062 0.000 0.703 273 N CB -1.210 37.248 38.487 -0.048 0.000 1.005 273 N HN 0.238 nan 8.380 nan 0.000 0.550 274 L N 0.000 121.157 121.223 -0.110 0.000 2.949 274 L HA 0.000 4.340 4.340 0.001 0.000 0.249 274 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 274 L CB 0.000 41.788 42.059 -0.452 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502