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 3alo_1_A DATA FIRST_RESID 95 DATA SEQUENCE WDFTAEDLKD LGEIGRGAYG SVNKMVHKPS GQIMAVKRIR STVDEKEQKQ DATA SEQUENCE LLMDLDVVMR SSDCPYIVQF YGALFREGDC WICMELMSTS FDKFYKYVYS DATA SEQUENCE VLDDVIPEEI LGKITLATVK ALNHLKENLK IIHRDIKPSN ILLDRSGNIK DATA SEQUENCE LCDFGISGQL VDSIAKTRDA GCRPYMAPER IDPXXXXXXY DVRSDVWSLG DATA SEQUENCE ITLYELATGR FPYPKWNSVF DQLTQVVKGD PPQLSNSEER EFSPSFINFV DATA SEQUENCE NLCLTKDESK RPKYKELLKH PFILMYEERA VEVACYVCKI LDQMP 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 95 W HA 0.000 nan 4.660 nan 0.000 0.303 95 W C 0.000 176.504 176.519 -0.025 0.000 1.175 95 W CA 0.000 57.339 57.345 -0.011 0.000 1.226 95 W CB 0.000 29.462 29.460 0.003 0.000 1.126 96 D N -1.940 118.434 120.400 -0.043 0.000 2.654 96 D HA 0.959 5.601 4.640 0.003 0.000 0.255 96 D C -0.272 176.014 176.300 -0.024 0.000 1.101 96 D CA -0.297 53.675 54.000 -0.047 0.000 1.116 96 D CB 1.343 42.072 40.800 -0.118 0.000 1.348 96 D HN 2.444 nan 8.370 nan 0.000 0.609 97 F N -0.740 119.208 119.950 -0.004 0.000 2.526 97 F HA 0.745 5.273 4.527 0.003 0.000 0.379 97 F C 0.317 176.133 175.800 0.027 0.000 1.506 97 F CA 0.812 58.819 58.000 0.011 0.000 1.076 97 F CB 0.194 39.200 39.000 0.011 0.000 1.746 97 F HN 1.487 nan 8.300 nan 0.000 0.520 98 T N -0.576 114.005 114.554 0.045 0.000 2.718 98 T HA 1.151 5.503 4.350 0.003 0.000 0.306 98 T C -0.291 174.456 174.700 0.079 0.000 1.485 98 T CA -0.731 61.406 62.100 0.061 0.000 0.997 98 T CB 0.859 69.774 68.868 0.079 0.000 1.504 98 T HN 2.623 nan 8.240 nan 0.000 0.497 99 A N 1.152 123.991 122.820 0.032 0.000 2.621 99 A HA 0.529 4.851 4.320 0.003 0.000 0.308 99 A C -1.425 176.090 177.584 -0.115 0.000 0.850 99 A CA -0.134 51.903 52.037 -0.001 0.000 0.616 99 A CB -0.209 18.810 19.000 0.031 0.000 1.285 99 A HN 1.504 nan 8.150 nan 0.000 0.384 100 E N 1.841 121.932 120.200 -0.181 0.000 2.052 100 E HA 0.347 4.699 4.350 0.003 0.000 0.283 100 E C -1.165 175.401 176.600 -0.056 0.000 1.071 100 E CA -0.347 55.986 56.400 -0.113 0.000 0.851 100 E CB 0.391 29.992 29.700 -0.164 0.000 1.066 100 E HN 0.436 nan 8.360 nan 0.000 0.396 101 D N 4.715 125.083 120.400 -0.053 0.000 3.071 101 D HA 0.205 4.847 4.640 0.003 0.000 0.259 101 D C -0.079 176.155 176.300 -0.111 0.000 1.331 101 D CA -0.185 53.741 54.000 -0.123 0.000 0.861 101 D CB 0.070 40.722 40.800 -0.248 0.000 1.059 101 D HN 0.346 nan 8.370 nan 0.000 0.486 102 L N 0.475 121.709 121.223 0.017 0.000 2.298 102 L HA 0.345 4.687 4.340 0.003 0.000 0.284 102 L C 0.402 177.330 176.870 0.097 0.000 1.013 102 L CA -0.692 54.207 54.840 0.098 0.000 0.824 102 L CB 2.038 44.234 42.059 0.228 0.000 1.221 102 L HN -0.232 nan 8.230 nan 0.000 0.418 103 K N 2.073 122.509 120.400 0.060 0.000 2.156 103 K HA 0.193 4.515 4.320 0.003 0.000 0.271 103 K C -0.834 175.800 176.600 0.056 0.000 0.995 103 K CA -0.675 55.642 56.287 0.050 0.000 0.890 103 K CB 1.317 33.829 32.500 0.020 0.000 1.073 103 K HN 0.440 nan 8.250 nan 0.000 0.454 104 D N 3.969 124.397 120.400 0.048 0.000 2.308 104 D HA 0.111 4.753 4.640 0.003 0.000 0.251 104 D C 0.354 176.662 176.300 0.012 0.000 1.127 104 D CA -0.068 53.948 54.000 0.026 0.000 0.876 104 D CB 0.934 41.741 40.800 0.011 0.000 1.176 104 D HN 0.490 nan 8.370 nan 0.000 0.446 105 L N 2.460 123.686 121.223 0.005 0.000 2.766 105 L HA 0.463 4.805 4.340 0.003 0.000 0.242 105 L C 1.007 177.871 176.870 -0.010 0.000 1.136 105 L CA -0.067 54.773 54.840 0.000 0.000 0.933 105 L CB 0.189 42.250 42.059 0.004 0.000 1.241 105 L HN 0.611 nan 8.230 nan 0.000 0.522 106 G N 0.531 109.321 108.800 -0.017 0.000 2.335 106 G HA2 -0.082 3.880 3.960 0.003 0.000 0.592 106 G HA3 -0.082 3.880 3.960 0.003 0.000 0.592 106 G C -1.328 173.551 174.900 -0.034 0.000 1.442 106 G CA -0.894 44.191 45.100 -0.024 0.000 0.976 106 G HN -0.006 nan 8.290 nan 0.000 0.652 107 E N -0.102 120.075 120.200 -0.038 0.000 2.338 107 E HA 0.479 4.831 4.350 0.003 0.000 0.272 107 E C 0.861 177.438 176.600 -0.038 0.000 1.029 107 E CA -0.543 55.829 56.400 -0.046 0.000 0.872 107 E CB 0.588 30.261 29.700 -0.044 0.000 1.015 107 E HN 0.372 nan 8.360 nan 0.000 0.417 108 I N 2.605 123.151 120.570 -0.041 0.000 2.681 108 I HA 0.253 4.425 4.170 0.003 0.000 0.247 108 I C 1.174 177.273 176.117 -0.030 0.000 1.091 108 I CA 0.605 61.884 61.300 -0.035 0.000 1.442 108 I CB 0.295 38.273 38.000 -0.036 0.000 1.219 108 I HN 0.595 nan 8.210 nan 0.000 0.451 109 G N 0.146 108.927 108.800 -0.031 0.000 2.663 109 G HA2 0.561 4.523 3.960 0.003 0.000 0.299 109 G HA3 0.561 4.523 3.960 0.003 0.000 0.299 109 G C -1.532 173.353 174.900 -0.025 0.000 1.372 109 G CA -0.557 44.529 45.100 -0.023 0.000 0.781 109 G HN -0.180 nan 8.290 nan 0.000 0.491 110 R N -0.237 120.252 120.500 -0.018 0.000 2.476 110 R HA 0.617 4.959 4.340 0.003 0.000 0.305 110 R C 0.492 176.784 176.300 -0.013 0.000 0.965 110 R CA -0.366 55.722 56.100 -0.020 0.000 0.867 110 R CB 1.206 31.492 30.300 -0.023 0.000 1.176 110 R HN 0.803 nan 8.270 nan 0.000 0.447 111 G N 0.523 109.316 108.800 -0.012 0.000 2.582 111 G HA2 0.401 4.363 3.960 0.003 0.000 0.232 111 G HA3 0.401 4.363 3.960 0.003 0.000 0.232 111 G C 0.639 175.502 174.900 -0.061 0.000 1.458 111 G CA 0.303 45.395 45.100 -0.013 0.000 1.062 111 G HN 0.493 nan 8.290 nan 0.000 0.566 112 A N -1.668 121.076 122.820 -0.127 0.000 1.861 112 A HA 0.205 4.527 4.320 0.003 0.000 0.212 112 A C 2.005 179.376 177.584 -0.355 0.000 1.199 112 A CA 1.288 53.138 52.037 -0.311 0.000 0.613 112 A CB -0.408 18.282 19.000 -0.517 0.000 0.846 112 A HN 0.560 nan 8.150 nan 0.000 0.446 113 Y N -0.567 119.748 120.300 0.025 0.000 2.507 113 Y HA 0.382 4.933 4.550 0.003 0.000 0.263 113 Y C 1.469 177.369 175.900 0.001 0.000 1.093 113 Y CA -0.265 57.845 58.100 0.017 0.000 1.285 113 Y CB -0.142 38.333 38.460 0.026 0.000 1.115 113 Y HN 0.298 nan 8.280 nan 0.000 0.533 114 G N -0.240 108.628 108.800 0.114 0.000 2.448 114 G HA2 0.436 4.398 3.960 0.003 0.000 0.324 114 G HA3 0.436 4.398 3.960 0.003 0.000 0.324 114 G C -1.072 173.824 174.900 -0.007 0.000 1.203 114 G CA -0.663 44.463 45.100 0.044 0.000 0.954 114 G HN 0.006 nan 8.290 nan 0.000 0.480 115 S N 0.202 115.874 115.700 -0.047 0.000 2.489 115 S HA 0.609 5.081 4.470 0.003 0.000 0.291 115 S C -0.408 174.134 174.600 -0.096 0.000 1.151 115 S CA -0.569 57.589 58.200 -0.071 0.000 1.082 115 S CB 1.408 64.554 63.200 -0.090 0.000 1.019 115 S HN 0.593 nan 8.310 nan 0.000 0.492 116 V N 5.854 125.721 119.914 -0.078 0.000 2.378 116 V HA 0.469 4.591 4.120 0.003 0.000 0.288 116 V C -0.029 176.015 176.094 -0.082 0.000 1.016 116 V CA -0.886 61.366 62.300 -0.080 0.000 0.840 116 V CB 1.043 32.833 31.823 -0.055 0.000 0.994 116 V HN 0.906 nan 8.190 nan 0.000 0.431 117 N N 3.158 121.798 118.700 -0.099 0.000 2.430 117 N HA 0.391 5.132 4.740 0.003 0.000 0.298 117 N C -0.671 174.812 175.510 -0.045 0.000 1.130 117 N CA -0.834 52.169 53.050 -0.080 0.000 0.894 117 N CB 2.697 41.117 38.487 -0.111 0.000 1.209 117 N HN 0.550 nan 8.380 nan 0.000 0.503 118 K N 1.977 122.360 120.400 -0.028 0.000 2.234 118 K HA 0.391 4.713 4.320 0.003 0.000 0.282 118 K C -0.818 175.788 176.600 0.011 0.000 1.039 118 K CA 0.127 56.410 56.287 -0.006 0.000 0.928 118 K CB 0.636 33.130 32.500 -0.009 0.000 1.039 118 K HN 0.508 nan 8.250 nan 0.000 0.470 119 M N 3.105 122.728 119.600 0.039 0.000 2.569 119 M HA 0.287 4.769 4.480 0.003 0.000 0.279 119 M C -1.465 174.880 176.300 0.075 0.000 1.253 119 M CA -1.209 54.129 55.300 0.062 0.000 0.867 119 M CB 2.232 34.890 32.600 0.097 0.000 1.727 119 M HN 0.346 nan 8.290 nan 0.000 0.467 120 V N 0.942 120.899 119.914 0.071 0.000 2.495 120 V HA 0.407 4.529 4.120 0.003 0.000 0.298 120 V C -1.151 174.997 176.094 0.091 0.000 1.031 120 V CA -0.349 61.993 62.300 0.070 0.000 0.871 120 V CB 1.504 33.348 31.823 0.036 0.000 0.988 120 V HN 0.856 nan 8.190 nan 0.000 0.432 121 H N 5.394 124.467 119.070 0.006 0.000 3.017 121 H HA 0.269 4.826 4.556 0.002 0.000 0.276 121 H C 1.161 176.484 175.328 -0.009 0.000 1.062 121 H CA 0.706 56.752 56.048 -0.004 0.000 1.486 121 H CB 0.818 30.555 29.762 -0.041 0.000 1.507 121 H HN 0.748 nan 8.280 nan 0.000 0.508 122 K N 4.633 124.859 120.400 -0.290 0.000 2.063 122 K HA -0.104 4.217 4.320 0.003 0.000 0.208 122 K C -0.724 175.762 176.600 -0.190 0.000 1.048 122 K CA 1.660 57.830 56.287 -0.194 0.000 0.928 122 K CB -0.671 31.738 32.500 -0.151 0.000 0.713 122 K HN 0.570 nan 8.250 nan 0.000 0.442 123 P HA -0.080 nan 4.420 nan 0.000 0.215 123 P C 1.117 178.431 177.300 0.024 0.000 1.157 123 P CA 1.330 64.361 63.100 -0.116 0.000 0.868 123 P CB 0.138 31.786 31.700 -0.087 0.000 0.788 124 S N -1.983 113.831 115.700 0.191 0.000 2.425 124 S HA 0.173 4.644 4.470 0.003 0.000 0.225 124 S C 1.756 176.399 174.600 0.072 0.000 1.024 124 S CA 1.041 59.342 58.200 0.169 0.000 0.951 124 S CB -0.776 62.554 63.200 0.217 0.000 0.796 124 S HN 0.375 nan 8.310 nan 0.000 0.498 125 G N 1.106 109.944 108.800 0.063 0.000 2.179 125 G HA2 -0.284 3.678 3.960 0.003 0.000 0.260 125 G HA3 -0.284 3.678 3.960 0.003 0.000 0.260 125 G C 0.146 175.065 174.900 0.032 0.000 0.977 125 G CA 0.258 45.377 45.100 0.031 0.000 0.641 125 G HN 0.450 nan 8.290 nan 0.000 0.533 126 Q N 1.420 121.243 119.800 0.039 0.000 2.283 126 Q HA 0.344 4.686 4.340 0.003 0.000 0.269 126 Q C 0.940 176.952 176.000 0.019 0.000 1.187 126 Q CA -0.025 55.764 55.803 -0.023 0.000 0.922 126 Q CB -0.231 28.414 28.738 -0.154 0.000 1.323 126 Q HN 0.400 nan 8.270 nan 0.000 0.432 127 I N 5.881 126.470 120.570 0.032 0.000 2.648 127 I HA 0.123 4.295 4.170 0.003 0.000 0.284 127 I C 0.493 176.681 176.117 0.118 0.000 1.153 127 I CA 0.506 61.843 61.300 0.061 0.000 1.426 127 I CB -0.308 37.718 38.000 0.045 0.000 1.381 127 I HN 0.801 nan 8.210 nan 0.000 0.571 128 M N 4.524 124.203 119.600 0.132 0.000 2.534 128 M HA 0.697 5.179 4.480 0.003 0.000 0.280 128 M C -1.356 174.998 176.300 0.090 0.000 1.217 128 M CA -0.909 54.507 55.300 0.193 0.000 0.893 128 M CB 2.111 34.913 32.600 0.336 0.000 1.730 128 M HN 0.396 nan 8.290 nan 0.000 0.483 129 A N 2.082 124.919 122.820 0.028 0.000 2.309 129 A HA 0.670 4.992 4.320 0.003 0.000 0.290 129 A C -0.548 177.028 177.584 -0.013 0.000 1.206 129 A CA -0.618 51.406 52.037 -0.021 0.000 0.850 129 A CB 0.431 19.386 19.000 -0.076 0.000 1.118 129 A HN 0.655 nan 8.150 nan 0.000 0.523 130 V N 3.902 123.818 119.914 0.002 0.000 2.370 130 V HA 0.318 4.440 4.120 0.003 0.000 0.283 130 V C 0.299 176.353 176.094 -0.067 0.000 1.023 130 V CA -0.540 61.766 62.300 0.010 0.000 0.857 130 V CB 1.334 33.200 31.823 0.072 0.000 0.985 130 V HN 0.900 nan 8.190 nan 0.000 0.443 131 K N 5.567 125.934 120.400 -0.056 0.000 2.213 131 K HA 0.516 4.838 4.320 0.003 0.000 0.270 131 K C -0.387 176.142 176.600 -0.118 0.000 1.002 131 K CA -0.668 55.570 56.287 -0.083 0.000 0.868 131 K CB 0.813 33.288 32.500 -0.041 0.000 1.093 131 K HN 0.607 nan 8.250 nan 0.000 0.454 132 R N 5.378 125.756 120.500 -0.203 0.000 2.229 132 R HA 0.400 4.742 4.340 0.003 0.000 0.332 132 R C -0.519 175.711 176.300 -0.117 0.000 0.989 132 R CA -0.517 55.418 56.100 -0.274 0.000 0.842 132 R CB 0.538 30.550 30.300 -0.481 0.000 1.119 132 R HN 0.521 nan 8.270 nan 0.000 0.456 133 I N 1.580 122.117 120.570 -0.055 0.000 2.608 133 I HA 0.342 4.514 4.170 0.003 0.000 0.295 133 I C 0.464 176.596 176.117 0.025 0.000 1.049 133 I CA -1.037 60.267 61.300 0.006 0.000 1.063 133 I CB 2.253 40.268 38.000 0.026 0.000 1.248 133 I HN 0.301 nan 8.210 nan 0.000 0.424 134 R N 3.137 123.664 120.500 0.045 0.000 2.446 134 R HA 0.085 4.427 4.340 0.003 0.000 0.325 134 R C -0.235 176.099 176.300 0.056 0.000 0.997 134 R CA 0.228 56.360 56.100 0.053 0.000 1.010 134 R CB 0.422 30.753 30.300 0.052 0.000 0.946 134 R HN 0.629 nan 8.270 nan 0.000 0.422 135 S N 2.334 118.095 115.700 0.101 0.000 2.416 135 S HA 0.080 4.551 4.470 0.003 0.000 0.287 135 S C 1.142 175.816 174.600 0.123 0.000 1.139 135 S CA -0.630 57.667 58.200 0.162 0.000 1.058 135 S CB 0.889 64.275 63.200 0.311 0.000 0.967 135 S HN 0.721 nan 8.310 nan 0.000 0.495 136 T N 1.393 115.995 114.554 0.081 0.000 3.037 136 T HA 0.131 4.483 4.350 0.003 0.000 0.251 136 T C 0.975 175.700 174.700 0.041 0.000 1.079 136 T CA 0.277 62.406 62.100 0.048 0.000 1.067 136 T CB -0.620 68.257 68.868 0.014 0.000 0.948 136 T HN 0.554 nan 8.240 nan 0.000 0.496 137 V N 2.406 122.353 119.914 0.056 0.000 3.178 137 V HA 0.361 4.483 4.120 0.003 0.000 0.306 137 V C 0.200 176.275 176.094 -0.031 0.000 1.107 137 V CA -0.958 61.348 62.300 0.011 0.000 1.195 137 V CB 0.014 31.841 31.823 0.008 0.000 0.993 137 V HN 0.523 nan 8.190 nan 0.000 0.493 138 D N 0.665 121.029 120.400 -0.060 0.000 2.567 138 D HA 0.315 4.957 4.640 0.003 0.000 0.275 138 D C 0.924 177.147 176.300 -0.128 0.000 1.195 138 D CA -0.344 53.612 54.000 -0.073 0.000 1.087 138 D CB 0.432 41.205 40.800 -0.045 0.000 1.165 138 D HN 0.490 nan 8.370 nan 0.000 0.609 139 E N -0.421 119.716 120.200 -0.106 0.000 2.033 139 E HA -0.205 4.147 4.350 0.003 0.000 0.199 139 E C 1.806 178.331 176.600 -0.124 0.000 1.011 139 E CA 1.788 58.115 56.400 -0.121 0.000 0.815 139 E CB -0.104 29.549 29.700 -0.077 0.000 0.755 139 E HN 0.436 nan 8.360 nan 0.000 0.451 140 K N 0.475 120.822 120.400 -0.087 0.000 2.057 140 K HA -0.149 4.173 4.320 0.003 0.000 0.207 140 K C 2.133 178.683 176.600 -0.084 0.000 1.049 140 K CA 1.537 57.780 56.287 -0.073 0.000 0.931 140 K CB -0.496 31.975 32.500 -0.049 0.000 0.714 140 K HN 0.311 nan 8.250 nan 0.000 0.440 141 E N 1.199 121.344 120.200 -0.091 0.000 2.204 141 E HA -0.157 4.195 4.350 0.003 0.000 0.194 141 E C 2.304 178.823 176.600 -0.135 0.000 0.989 141 E CA 0.730 57.080 56.400 -0.084 0.000 0.824 141 E CB -0.002 29.662 29.700 -0.060 0.000 0.756 141 E HN 0.377 nan 8.360 nan 0.000 0.477 142 Q N 0.841 120.487 119.800 -0.257 0.000 2.016 142 Q HA -0.188 4.154 4.340 0.003 0.000 0.200 142 Q C 2.209 178.056 176.000 -0.255 0.000 0.978 142 Q CA 1.457 56.975 55.803 -0.474 0.000 0.833 142 Q CB -0.013 28.294 28.738 -0.719 0.000 0.895 142 Q HN 0.059 nan 8.270 nan 0.000 0.427 143 K N 0.264 120.561 120.400 -0.172 0.000 2.063 143 K HA -0.290 4.032 4.320 0.003 0.000 0.208 143 K C 2.111 178.680 176.600 -0.052 0.000 1.048 143 K CA 1.726 57.959 56.287 -0.091 0.000 0.928 143 K CB -0.040 32.417 32.500 -0.072 0.000 0.713 143 K HN 0.007 nan 8.250 nan 0.000 0.442 144 Q N 0.827 120.595 119.800 -0.052 0.000 2.020 144 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 144 Q C 1.974 177.968 176.000 -0.010 0.000 0.982 144 Q CA 1.510 57.297 55.803 -0.027 0.000 0.838 144 Q CB -0.446 28.276 28.738 -0.027 0.000 0.899 144 Q HN 0.344 nan 8.270 nan 0.000 0.423 145 L N -0.168 121.053 121.223 -0.003 0.000 2.079 145 L HA -0.113 4.228 4.340 0.003 0.000 0.210 145 L C 2.073 178.978 176.870 0.058 0.000 1.081 145 L CA 1.588 56.453 54.840 0.041 0.000 0.752 145 L CB -0.675 41.447 42.059 0.105 0.000 0.896 145 L HN 0.336 nan 8.230 nan 0.000 0.433 146 L N -2.422 118.838 121.223 0.061 0.000 2.418 146 L HA -0.077 4.265 4.340 0.003 0.000 0.218 146 L C 2.323 179.210 176.870 0.028 0.000 1.125 146 L CA 0.388 55.269 54.840 0.067 0.000 0.835 146 L CB -0.246 41.866 42.059 0.088 0.000 0.953 146 L HN 0.242 nan 8.230 nan 0.000 0.454 147 M N -0.658 118.949 119.600 0.012 0.000 2.288 147 M HA -0.131 4.351 4.480 0.003 0.000 0.266 147 M C 1.532 177.834 176.300 0.003 0.000 1.072 147 M CA 1.255 56.559 55.300 0.006 0.000 1.132 147 M CB -0.135 32.465 32.600 -0.000 0.000 1.386 147 M HN 0.189 nan 8.290 nan 0.000 0.432 148 D N 0.643 121.041 120.400 -0.002 0.000 2.084 148 D HA -0.147 4.495 4.640 0.003 0.000 0.196 148 D C 1.836 178.117 176.300 -0.032 0.000 0.985 148 D CA 1.106 55.099 54.000 -0.012 0.000 0.826 148 D CB -0.445 40.346 40.800 -0.014 0.000 0.978 148 D HN 0.175 nan 8.370 nan 0.000 0.456 149 L N 1.469 122.664 121.223 -0.047 0.000 2.013 149 L HA -0.204 4.137 4.340 0.003 0.000 0.212 149 L C 1.489 178.338 176.870 -0.034 0.000 1.073 149 L CA 1.848 56.633 54.840 -0.091 0.000 0.753 149 L CB -0.604 41.413 42.059 -0.071 0.000 0.890 149 L HN -0.130 nan 8.230 nan 0.000 0.432 150 D N -1.146 119.256 120.400 0.003 0.000 2.133 150 D HA -0.200 4.442 4.640 0.003 0.000 0.195 150 D C 2.338 178.654 176.300 0.026 0.000 0.997 150 D CA 1.557 55.571 54.000 0.023 0.000 0.840 150 D CB -0.289 40.525 40.800 0.024 0.000 0.947 150 D HN 0.272 nan 8.370 nan 0.000 0.452 151 V N 0.044 119.968 119.914 0.016 0.000 2.283 151 V HA -0.198 3.924 4.120 0.003 0.000 0.243 151 V C 2.603 178.720 176.094 0.039 0.000 1.039 151 V CA 0.920 63.234 62.300 0.023 0.000 1.016 151 V CB -0.302 31.529 31.823 0.014 0.000 0.650 151 V HN 0.040 nan 8.190 nan 0.000 0.449 152 V N -0.142 119.792 119.914 0.033 0.000 2.250 152 V HA -0.441 3.681 4.120 0.003 0.000 0.253 152 V C 2.344 178.507 176.094 0.115 0.000 1.065 152 V CA 2.887 65.235 62.300 0.080 0.000 1.039 152 V CB -0.622 31.214 31.823 0.022 0.000 0.647 152 V HN 0.505 nan 8.190 nan 0.000 0.446 153 M N -1.312 118.339 119.600 0.085 0.000 2.476 153 M HA -0.102 4.380 4.480 0.003 0.000 0.262 153 M C 2.230 178.592 176.300 0.103 0.000 1.079 153 M CA 1.162 56.532 55.300 0.117 0.000 1.104 153 M CB -0.328 32.337 32.600 0.109 0.000 1.409 153 M HN 0.161 nan 8.290 nan 0.000 0.467 154 R N 0.172 120.721 120.500 0.081 0.000 2.280 154 R HA 0.020 4.362 4.340 0.003 0.000 0.207 154 R C 0.458 176.806 176.300 0.081 0.000 1.043 154 R CA 0.420 56.562 56.100 0.071 0.000 1.006 154 R CB 0.229 30.561 30.300 0.053 0.000 0.885 154 R HN 0.067 nan 8.270 nan 0.000 0.467 155 S N -0.855 114.909 115.700 0.107 0.000 2.451 155 S HA 0.288 4.760 4.470 0.003 0.000 0.301 155 S C 0.083 174.760 174.600 0.127 0.000 1.116 155 S CA -0.474 57.804 58.200 0.129 0.000 1.093 155 S CB 1.594 64.903 63.200 0.181 0.000 1.017 155 S HN 0.267 nan 8.310 nan 0.000 0.482 156 S N 2.545 118.296 115.700 0.085 0.000 2.993 156 S HA 0.243 4.714 4.470 0.003 0.000 0.257 156 S C -0.032 174.559 174.600 -0.016 0.000 0.997 156 S CA -0.477 57.750 58.200 0.045 0.000 1.191 156 S CB 0.118 63.347 63.200 0.048 0.000 1.143 156 S HN 0.600 nan 8.310 nan 0.000 0.655 157 D N 1.470 121.853 120.400 -0.027 0.000 2.347 157 D HA 0.107 4.749 4.640 0.003 0.000 0.215 157 D C 0.415 176.587 176.300 -0.215 0.000 0.976 157 D CA 0.194 54.145 54.000 -0.081 0.000 0.884 157 D CB 0.315 41.105 40.800 -0.017 0.000 0.915 157 D HN 0.498 nan 8.370 nan 0.000 0.526 158 C N 2.017 121.096 119.300 -0.368 0.000 2.285 158 C HA 0.328 4.790 4.460 0.003 0.000 0.335 158 C C -1.394 173.393 174.990 -0.338 0.000 1.267 158 C CA -1.747 56.988 59.018 -0.472 0.000 1.762 158 C CB 0.590 27.794 27.740 -0.892 0.000 2.365 158 C HN 0.064 nan 8.230 nan 0.000 0.527 159 P HA 0.057 nan 4.420 nan 0.000 0.242 159 P C -0.126 176.889 177.300 -0.475 0.000 1.197 159 P CA 0.972 63.745 63.100 -0.546 0.000 0.765 159 P CB -0.091 31.153 31.700 -0.761 0.000 0.936 160 Y N -0.420 119.851 120.300 -0.049 0.000 2.467 160 Y HA 0.293 4.846 4.550 0.004 0.000 0.250 160 Y C 1.296 177.213 175.900 0.027 0.000 1.155 160 Y CA -1.142 56.948 58.100 -0.017 0.000 1.249 160 Y CB -0.295 38.142 38.460 -0.038 0.000 1.146 160 Y HN -0.048 nan 8.280 nan 0.000 0.524 161 I N -1.857 118.802 120.570 0.148 0.000 2.648 161 I HA 0.684 4.856 4.170 0.003 0.000 0.304 161 I C 0.024 176.279 176.117 0.230 0.000 1.009 161 I CA -1.725 59.726 61.300 0.252 0.000 1.114 161 I CB 1.778 39.918 38.000 0.233 0.000 1.293 161 I HN -0.225 nan 8.210 nan 0.000 0.449 162 V N 1.513 121.583 119.914 0.261 0.000 2.775 162 V HA 0.273 4.395 4.120 0.003 0.000 0.299 162 V C 0.223 176.309 176.094 -0.015 0.000 1.062 162 V CA -0.539 61.764 62.300 0.005 0.000 1.063 162 V CB 0.952 32.644 31.823 -0.220 0.000 0.994 162 V HN 1.017 nan 8.190 nan 0.000 0.483 163 Q N 1.627 121.350 119.800 -0.128 0.000 2.293 163 Q HA 0.405 4.747 4.340 0.003 0.000 0.251 163 Q C -1.418 174.341 176.000 -0.401 0.000 0.930 163 Q CA -0.419 55.317 55.803 -0.112 0.000 0.893 163 Q CB 0.834 29.517 28.738 -0.091 0.000 1.215 163 Q HN 0.746 nan 8.270 nan 0.000 0.425 164 F N 2.067 121.893 119.950 -0.207 0.000 2.399 164 F HA 0.232 4.762 4.527 0.005 0.000 0.328 164 F C 0.007 175.697 175.800 -0.184 0.000 1.084 164 F CA -0.338 57.516 58.000 -0.244 0.000 1.053 164 F CB 0.846 39.779 39.000 -0.112 0.000 1.209 164 F HN 0.633 nan 8.300 nan 0.000 0.502 165 Y N 0.530 120.925 120.300 0.159 0.000 2.559 165 Y HA 0.521 5.071 4.550 -0.000 0.000 0.279 165 Y C 1.026 176.979 175.900 0.089 0.000 1.117 165 Y CA -0.185 57.966 58.100 0.085 0.000 1.263 165 Y CB 0.069 38.543 38.460 0.023 0.000 1.230 165 Y HN 0.571 nan 8.280 nan 0.000 0.528 166 G N -0.865 108.091 108.800 0.260 0.000 2.316 166 G HA2 0.553 4.515 3.960 0.003 0.000 0.296 166 G HA3 0.553 4.515 3.960 0.003 0.000 0.296 166 G C -1.959 173.034 174.900 0.154 0.000 1.399 166 G CA -0.301 44.904 45.100 0.176 0.000 0.833 166 G HN 0.261 nan 8.290 nan 0.000 0.565 167 A N -0.576 122.310 122.820 0.110 0.000 2.371 167 A HA 0.891 5.213 4.320 0.003 0.000 0.311 167 A C -1.180 176.426 177.584 0.036 0.000 1.068 167 A CA -0.511 51.562 52.037 0.058 0.000 0.744 167 A CB 1.655 20.677 19.000 0.037 0.000 1.239 167 A HN 1.023 nan 8.150 nan 0.000 0.435 168 L N 1.362 122.552 121.223 -0.055 0.000 2.365 168 L HA 0.628 4.970 4.340 0.003 0.000 0.273 168 L C -1.231 175.501 176.870 -0.230 0.000 1.000 168 L CA -0.021 54.766 54.840 -0.088 0.000 0.819 168 L CB 1.775 43.708 42.059 -0.209 0.000 1.284 168 L HN 0.661 nan 8.230 nan 0.000 0.418 169 F N 2.668 122.600 119.950 -0.030 0.000 2.402 169 F HA 0.589 5.118 4.527 0.004 0.000 0.355 169 F C 0.090 175.856 175.800 -0.057 0.000 1.123 169 F CA -0.593 57.408 58.000 0.001 0.000 1.021 169 F CB 1.126 40.134 39.000 0.014 0.000 1.160 169 F HN 0.357 nan 8.300 nan 0.000 0.451 170 R N 1.811 122.347 120.500 0.061 0.000 2.500 170 R HA 0.444 4.785 4.340 0.003 0.000 0.299 170 R C -0.959 175.403 176.300 0.104 0.000 1.038 170 R CA -1.017 55.088 56.100 0.009 0.000 0.903 170 R CB 1.393 31.583 30.300 -0.184 0.000 1.177 170 R HN 0.447 nan 8.270 nan 0.000 0.455 171 E N 2.516 122.775 120.200 0.099 0.000 3.379 171 E HA -0.109 4.243 4.350 0.003 0.000 0.257 171 E C -0.098 176.577 176.600 0.125 0.000 0.882 171 E CA 1.311 57.776 56.400 0.108 0.000 0.962 171 E CB 0.279 30.023 29.700 0.072 0.000 0.900 171 E HN 0.833 nan 8.360 nan 0.000 0.560 172 G N 4.153 113.032 108.800 0.133 0.000 4.975 172 G HA2 0.255 4.217 3.960 0.003 0.000 0.312 172 G HA3 0.255 4.217 3.960 0.003 0.000 0.312 172 G C -0.933 174.068 174.900 0.167 0.000 1.425 172 G CA -0.532 44.654 45.100 0.143 0.000 1.076 172 G HN 0.457 nan 8.290 nan 0.000 0.586 173 D N -0.348 120.174 120.400 0.203 0.000 2.419 173 D HA 0.517 5.159 4.640 0.003 0.000 0.234 173 D C -0.667 175.715 176.300 0.138 0.000 1.014 173 D CA -0.353 53.764 54.000 0.195 0.000 0.919 173 D CB 2.223 43.183 40.800 0.266 0.000 1.366 173 D HN 0.130 nan 8.370 nan 0.000 0.490 174 C N 2.745 122.040 119.300 -0.008 0.000 2.298 174 C HA 0.579 5.041 4.460 0.003 0.000 0.323 174 C C -1.160 173.858 174.990 0.046 0.000 1.284 174 C CA -0.685 58.149 59.018 -0.306 0.000 1.577 174 C CB -1.027 26.339 27.740 -0.623 0.000 2.249 174 C HN 0.441 nan 8.230 nan 0.000 0.497 175 W N 6.998 128.147 121.300 -0.253 0.000 2.314 175 W HA 0.601 5.262 4.660 0.002 0.000 0.310 175 W C -0.207 176.250 176.519 -0.103 0.000 1.075 175 W CA -1.038 56.235 57.345 -0.120 0.000 1.253 175 W CB 0.268 29.692 29.460 -0.060 0.000 1.238 175 W HN 0.467 nan 8.180 nan 0.000 0.440 176 I N 4.144 124.790 120.570 0.127 0.000 2.339 176 I HA 0.294 4.466 4.170 0.003 0.000 0.290 176 I C -0.387 175.802 176.117 0.119 0.000 0.994 176 I CA -0.448 60.924 61.300 0.120 0.000 1.191 176 I CB 0.861 38.928 38.000 0.111 0.000 1.343 176 I HN 0.167 nan 8.210 nan 0.000 0.458 177 C N 8.188 127.579 119.300 0.153 0.000 2.298 177 C HA 0.754 5.215 4.460 0.003 0.000 0.323 177 C C 0.161 175.154 174.990 0.005 0.000 1.284 177 C CA -0.685 58.421 59.018 0.146 0.000 1.577 177 C CB 0.192 28.079 27.740 0.245 0.000 2.249 177 C HN 0.821 nan 8.230 nan 0.000 0.497 178 M N 2.111 121.596 119.600 -0.192 0.000 2.622 178 M HA 0.571 5.053 4.480 0.003 0.000 0.276 178 M C -0.663 175.274 176.300 -0.606 0.000 1.265 178 M CA -0.359 54.559 55.300 -0.637 0.000 0.850 178 M CB 1.777 33.878 32.600 -0.831 0.000 1.720 178 M HN 0.787 nan 8.290 nan 0.000 0.465 179 E N 1.735 121.460 120.200 -0.791 0.000 2.465 179 E HA 0.206 4.558 4.350 0.003 0.000 0.260 179 E C -1.154 175.350 176.600 -0.160 0.000 0.980 179 E CA -0.483 55.715 56.400 -0.336 0.000 0.927 179 E CB 0.606 30.162 29.700 -0.239 0.000 0.934 179 E HN 0.597 nan 8.360 nan 0.000 0.459 180 L N 4.777 125.982 121.223 -0.030 0.000 2.360 180 L HA 0.201 4.543 4.340 0.003 0.000 0.276 180 L C -0.555 176.289 176.870 -0.043 0.000 1.121 180 L CA 0.276 55.097 54.840 -0.031 0.000 0.845 180 L CB 0.702 42.767 42.059 0.010 0.000 1.143 180 L HN 0.699 nan 8.230 nan 0.000 0.452 181 M N 2.579 122.142 119.600 -0.061 0.000 2.762 181 M HA 0.350 4.831 4.480 0.003 0.000 0.306 181 M C 1.408 177.671 176.300 -0.062 0.000 1.223 181 M CA -0.569 54.693 55.300 -0.062 0.000 0.896 181 M CB 1.443 33.998 32.600 -0.075 0.000 1.684 181 M HN 0.629 nan 8.290 nan 0.000 0.491 182 S N 0.226 115.882 115.700 -0.073 0.000 2.343 182 S HA -0.062 4.410 4.470 0.003 0.000 0.219 182 S C 0.963 175.521 174.600 -0.071 0.000 1.033 182 S CA 1.640 59.797 58.200 -0.070 0.000 1.014 182 S CB 0.030 63.184 63.200 -0.077 0.000 0.915 182 S HN 0.843 nan 8.310 nan 0.000 0.435 183 T N -0.676 113.824 114.554 -0.091 0.000 2.658 183 T HA 0.445 4.797 4.350 0.003 0.000 0.306 183 T C -1.554 173.087 174.700 -0.099 0.000 1.544 183 T CA -0.205 61.853 62.100 -0.069 0.000 0.991 183 T CB 0.981 69.826 68.868 -0.038 0.000 1.774 183 T HN 0.325 nan 8.240 nan 0.000 0.479 184 S N -0.095 115.576 115.700 -0.047 0.000 2.718 184 S HA 0.632 5.103 4.470 0.003 0.000 0.300 184 S C 0.401 174.995 174.600 -0.010 0.000 1.117 184 S CA -0.540 57.640 58.200 -0.033 0.000 1.002 184 S CB 0.782 64.019 63.200 0.062 0.000 1.092 184 S HN 0.490 nan 8.310 nan 0.000 0.542 185 F N 0.798 120.817 119.950 0.116 0.000 2.641 185 F HA 0.082 4.610 4.527 0.003 0.000 0.298 185 F C 1.926 177.935 175.800 0.348 0.000 1.146 185 F CA 0.590 58.711 58.000 0.201 0.000 1.464 185 F CB -0.622 38.445 39.000 0.111 0.000 1.101 185 F HN 0.752 nan 8.300 nan 0.000 0.585 186 D N 0.282 120.917 120.400 0.391 0.000 2.091 186 D HA -0.129 4.513 4.640 0.003 0.000 0.199 186 D C 1.977 178.335 176.300 0.097 0.000 0.980 186 D CA 1.394 55.572 54.000 0.298 0.000 0.831 186 D CB 0.082 41.006 40.800 0.207 0.000 0.987 186 D HN 0.127 nan 8.370 nan 0.000 0.460 187 K N -0.896 119.572 120.400 0.114 0.000 2.217 187 K HA -0.053 4.269 4.320 0.003 0.000 0.202 187 K C 1.966 178.645 176.600 0.132 0.000 1.051 187 K CA 0.289 56.612 56.287 0.061 0.000 0.952 187 K CB -0.120 32.404 32.500 0.040 0.000 0.736 187 K HN 0.184 nan 8.250 nan 0.000 0.453 188 F N 1.464 121.472 119.950 0.097 0.000 2.039 188 F HA -0.270 4.258 4.527 0.001 0.000 0.294 188 F C 2.443 178.423 175.800 0.299 0.000 1.130 188 F CA 1.498 59.610 58.000 0.186 0.000 1.189 188 F CB -0.474 38.672 39.000 0.245 0.000 0.983 188 F HN 0.076 nan 8.300 nan 0.000 0.471 189 Y N 0.365 121.016 120.300 0.586 0.000 2.352 189 Y HA -0.031 4.520 4.550 0.002 0.000 0.292 189 Y C 2.085 178.209 175.900 0.372 0.000 1.136 189 Y CA 1.349 59.744 58.100 0.492 0.000 1.227 189 Y CB -1.157 37.568 38.460 0.441 0.000 0.991 189 Y HN 0.022 nan 8.280 nan 0.000 0.545 190 K N -0.421 119.683 120.400 -0.493 0.000 2.026 190 K HA -0.207 4.115 4.320 0.003 0.000 0.208 190 K C 1.981 178.564 176.600 -0.029 0.000 1.048 190 K CA 1.784 57.829 56.287 -0.402 0.000 0.929 190 K CB -0.577 31.695 32.500 -0.379 0.000 0.713 190 K HN 0.428 nan 8.250 nan 0.000 0.439 191 Y N 0.998 121.237 120.300 -0.103 0.000 2.145 191 Y HA -0.270 4.282 4.550 0.004 0.000 0.286 191 Y C 2.008 177.853 175.900 -0.091 0.000 1.145 191 Y CA 1.243 59.282 58.100 -0.102 0.000 1.148 191 Y CB -0.305 38.056 38.460 -0.164 0.000 0.981 191 Y HN -0.220 nan 8.280 nan 0.000 0.507 192 V N -0.528 119.391 119.914 0.008 0.000 2.282 192 V HA -0.368 3.754 4.120 0.003 0.000 0.249 192 V C 1.923 177.949 176.094 -0.112 0.000 1.057 192 V CA 2.343 64.606 62.300 -0.062 0.000 1.032 192 V CB -0.873 30.980 31.823 0.050 0.000 0.645 192 V HN 0.457 nan 8.190 nan 0.000 0.447 193 Y N 0.675 120.985 120.300 0.016 0.000 2.114 193 Y HA -0.197 4.355 4.550 0.003 0.000 0.284 193 Y C 2.934 178.805 175.900 -0.050 0.000 1.119 193 Y CA 2.054 60.172 58.100 0.031 0.000 1.108 193 Y CB -0.584 37.964 38.460 0.147 0.000 0.995 193 Y HN 0.350 nan 8.280 nan 0.000 0.491 194 S N -1.106 114.645 115.700 0.085 0.000 2.406 194 S HA -0.094 4.378 4.470 0.003 0.000 0.228 194 S C 1.676 176.202 174.600 -0.123 0.000 1.020 194 S CA 1.517 59.715 58.200 -0.003 0.000 0.965 194 S CB -0.755 62.442 63.200 -0.005 0.000 0.798 194 S HN 0.135 nan 8.310 nan 0.000 0.488 195 V N 0.408 120.147 119.914 -0.291 0.000 2.743 195 V HA 0.278 4.400 4.120 0.003 0.000 0.237 195 V C 2.015 177.887 176.094 -0.371 0.000 1.113 195 V CA 0.349 62.404 62.300 -0.407 0.000 1.141 195 V CB -0.468 30.919 31.823 -0.726 0.000 0.873 195 V HN 0.328 nan 8.190 nan 0.000 0.486 196 L N 0.263 121.225 121.223 -0.435 0.000 2.552 196 L HA 0.177 4.518 4.340 0.003 0.000 0.227 196 L C 0.641 177.399 176.870 -0.187 0.000 1.146 196 L CA 0.822 55.499 54.840 -0.272 0.000 0.858 196 L CB -1.550 40.367 42.059 -0.237 0.000 0.969 196 L HN 0.462 nan 8.230 nan 0.000 0.451 197 D N 0.180 120.471 120.400 -0.181 0.000 2.697 197 D HA -0.217 4.425 4.640 0.003 0.000 0.235 197 D C 0.139 176.324 176.300 -0.192 0.000 1.167 197 D CA 0.785 54.696 54.000 -0.147 0.000 0.656 197 D CB -0.311 40.433 40.800 -0.094 0.000 1.025 197 D HN 0.332 nan 8.370 nan 0.000 0.419 198 D N -1.418 118.808 120.400 -0.291 0.000 2.758 198 D HA 0.701 5.343 4.640 0.003 0.000 0.279 198 D C -0.650 175.337 176.300 -0.522 0.000 1.111 198 D CA -0.233 53.601 54.000 -0.276 0.000 1.109 198 D CB 1.827 42.538 40.800 -0.149 0.000 1.428 198 D HN 0.030 nan 8.370 nan 0.000 0.586 199 V N -1.614 118.114 119.914 -0.310 0.000 3.078 199 V HA 0.583 4.705 4.120 0.003 0.000 0.311 199 V C -0.331 175.774 176.094 0.019 0.000 1.138 199 V CA -0.918 61.218 62.300 -0.273 0.000 1.007 199 V CB 1.586 33.319 31.823 -0.151 0.000 1.045 199 V HN 0.482 nan 8.190 nan 0.000 0.432 200 I N 3.427 124.095 120.570 0.163 0.000 2.505 200 I HA 0.303 4.475 4.170 0.003 0.000 0.287 200 I C -2.078 174.023 176.117 -0.027 0.000 1.104 200 I CA -1.374 60.030 61.300 0.173 0.000 1.387 200 I CB 0.856 38.999 38.000 0.238 0.000 1.404 200 I HN 0.507 nan 8.210 nan 0.000 0.528 201 P HA -0.055 nan 4.420 nan 0.000 0.265 201 P C 0.678 177.849 177.300 -0.215 0.000 1.193 201 P CA 0.072 63.062 63.100 -0.184 0.000 0.765 201 P CB 0.591 32.135 31.700 -0.261 0.000 0.823 202 E N 2.697 122.804 120.200 -0.155 0.000 2.171 202 E HA -0.285 4.067 4.350 0.003 0.000 0.197 202 E C 1.242 177.653 176.600 -0.316 0.000 0.997 202 E CA 1.265 57.529 56.400 -0.227 0.000 0.810 202 E CB -0.033 29.613 29.700 -0.091 0.000 0.738 202 E HN 0.465 nan 8.360 nan 0.000 0.467 203 E N -0.050 120.042 120.200 -0.181 0.000 2.086 203 E HA -0.239 4.113 4.350 0.003 0.000 0.200 203 E C 2.046 178.446 176.600 -0.333 0.000 1.012 203 E CA 1.463 57.779 56.400 -0.139 0.000 0.812 203 E CB -0.072 29.590 29.700 -0.064 0.000 0.743 203 E HN 0.419 nan 8.360 nan 0.000 0.453 204 I N 0.708 121.061 120.570 -0.362 0.000 2.277 204 I HA -0.195 3.977 4.170 0.003 0.000 0.243 204 I C 2.523 178.392 176.117 -0.412 0.000 1.094 204 I CA 0.881 61.967 61.300 -0.357 0.000 1.393 204 I CB -1.146 36.600 38.000 -0.424 0.000 1.078 204 I HN 0.151 nan 8.210 nan 0.000 0.417 205 L N 0.841 121.804 121.223 -0.434 0.000 2.051 205 L HA -0.207 4.135 4.340 0.003 0.000 0.214 205 L C 2.693 179.268 176.870 -0.493 0.000 1.076 205 L CA 1.785 56.350 54.840 -0.459 0.000 0.758 205 L CB -1.289 40.457 42.059 -0.521 0.000 0.890 205 L HN 0.314 nan 8.230 nan 0.000 0.433 206 G N -0.265 108.082 108.800 -0.755 0.000 2.446 206 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 206 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 206 G C 1.678 176.103 174.900 -0.791 0.000 1.168 206 G CA 0.476 44.831 45.100 -1.243 0.000 0.771 206 G HN 0.156 nan 8.290 nan 0.000 0.551 207 K N 0.322 120.374 120.400 -0.581 0.000 2.097 207 K HA 0.036 4.358 4.320 0.003 0.000 0.206 207 K C 2.461 178.904 176.600 -0.262 0.000 1.049 207 K CA 0.613 56.723 56.287 -0.295 0.000 0.933 207 K CB -0.473 31.931 32.500 -0.160 0.000 0.717 207 K HN 0.427 nan 8.250 nan 0.000 0.442 208 I N 0.927 121.317 120.570 -0.300 0.000 2.113 208 I HA -0.287 3.885 4.170 0.003 0.000 0.238 208 I C 2.181 178.152 176.117 -0.243 0.000 1.070 208 I CA 1.502 62.635 61.300 -0.278 0.000 1.332 208 I CB -0.740 36.998 38.000 -0.438 0.000 1.044 208 I HN 0.125 nan 8.210 nan 0.000 0.402 209 T N 1.450 115.862 114.554 -0.237 0.000 2.624 209 T HA -0.273 4.079 4.350 0.003 0.000 0.268 209 T C 1.842 176.412 174.700 -0.216 0.000 1.041 209 T CA 1.946 63.936 62.100 -0.183 0.000 1.159 209 T CB -0.574 68.224 68.868 -0.116 0.000 0.863 209 T HN 0.190 nan 8.240 nan 0.000 0.434 210 L N 1.507 122.565 121.223 -0.274 0.000 1.971 210 L HA -0.063 4.279 4.340 0.003 0.000 0.215 210 L C 2.714 179.332 176.870 -0.419 0.000 1.072 210 L CA 2.253 56.925 54.840 -0.280 0.000 0.758 210 L CB -1.245 40.662 42.059 -0.254 0.000 0.889 210 L HN 0.267 nan 8.230 nan 0.000 0.433 211 A N -1.750 120.752 122.820 -0.530 0.000 1.917 211 A HA -0.278 4.044 4.320 0.003 0.000 0.219 211 A C 2.292 179.571 177.584 -0.509 0.000 1.182 211 A CA 2.682 54.208 52.037 -0.851 0.000 0.633 211 A CB -1.355 17.401 19.000 -0.407 0.000 0.819 211 A HN 0.572 nan 8.150 nan 0.000 0.448 212 T N -0.732 113.659 114.554 -0.271 0.000 2.777 212 T HA -0.060 4.291 4.350 0.003 0.000 0.266 212 T C 1.892 176.473 174.700 -0.200 0.000 1.040 212 T CA 1.469 63.468 62.100 -0.168 0.000 1.141 212 T CB -0.312 68.489 68.868 -0.112 0.000 0.868 212 T HN 0.181 nan 8.240 nan 0.000 0.444 213 V N 1.329 121.124 119.914 -0.199 0.000 2.283 213 V HA -0.112 4.009 4.120 0.003 0.000 0.243 213 V C 2.441 178.372 176.094 -0.272 0.000 1.039 213 V CA 1.449 63.612 62.300 -0.228 0.000 1.016 213 V CB -0.482 31.321 31.823 -0.033 0.000 0.650 213 V HN 0.394 nan 8.190 nan 0.000 0.449 214 K N 0.226 120.493 120.400 -0.221 0.000 2.127 214 K HA -0.248 4.074 4.320 0.003 0.000 0.208 214 K C 2.232 178.804 176.600 -0.046 0.000 1.047 214 K CA 1.678 57.887 56.287 -0.129 0.000 0.927 214 K CB -0.420 31.984 32.500 -0.159 0.000 0.716 214 K HN 0.509 nan 8.250 nan 0.000 0.450 215 A N 0.971 123.737 122.820 -0.090 0.000 1.855 215 A HA -0.141 4.181 4.320 0.003 0.000 0.215 215 A C 1.977 179.517 177.584 -0.075 0.000 1.191 215 A CA 1.084 53.124 52.037 0.006 0.000 0.613 215 A CB -0.492 18.523 19.000 0.024 0.000 0.829 215 A HN 0.097 nan 8.150 nan 0.000 0.442 216 L N 1.072 122.161 121.223 -0.223 0.000 2.079 216 L HA -0.184 4.158 4.340 0.003 0.000 0.210 216 L C 2.308 178.990 176.870 -0.314 0.000 1.081 216 L CA 1.974 56.634 54.840 -0.299 0.000 0.752 216 L CB -1.399 40.339 42.059 -0.535 0.000 0.896 216 L HN 0.619 nan 8.230 nan 0.000 0.433 217 N N -1.029 117.422 118.700 -0.415 0.000 2.270 217 N HA -0.234 4.508 4.740 0.003 0.000 0.181 217 N C 2.041 177.552 175.510 0.001 0.000 1.016 217 N CA 1.184 54.133 53.050 -0.169 0.000 0.870 217 N CB 0.117 38.530 38.487 -0.122 0.000 0.979 217 N HN 0.529 nan 8.380 nan 0.000 0.431 218 H N 0.314 119.343 119.070 -0.068 0.000 2.326 218 H HA 0.013 4.573 4.556 0.005 0.000 0.301 218 H C 1.968 177.273 175.328 -0.039 0.000 1.081 218 H CA 1.210 57.242 56.048 -0.027 0.000 1.334 218 H CB -0.241 29.515 29.762 -0.010 0.000 1.385 218 H HN 0.037 nan 8.280 nan 0.000 0.504 219 L N 0.815 121.952 121.223 -0.144 0.000 2.013 219 L HA -0.157 4.185 4.340 0.003 0.000 0.212 219 L C 2.437 179.230 176.870 -0.129 0.000 1.073 219 L CA 1.939 56.661 54.840 -0.197 0.000 0.753 219 L CB -1.034 40.929 42.059 -0.160 0.000 0.890 219 L HN 0.266 nan 8.230 nan 0.000 0.432 220 K N -0.413 119.968 120.400 -0.031 0.000 1.984 220 K HA -0.126 4.196 4.320 0.003 0.000 0.209 220 K C 2.021 178.612 176.600 -0.015 0.000 1.046 220 K CA 1.361 57.666 56.287 0.030 0.000 0.934 220 K CB -0.192 32.400 32.500 0.154 0.000 0.717 220 K HN 0.132 nan 8.250 nan 0.000 0.438 221 E N 0.196 120.383 120.200 -0.022 0.000 2.106 221 E HA -0.096 4.256 4.350 0.003 0.000 0.192 221 E C 1.614 178.175 176.600 -0.066 0.000 0.984 221 E CA 1.386 57.775 56.400 -0.018 0.000 0.806 221 E CB -0.236 29.475 29.700 0.020 0.000 0.750 221 E HN 0.478 nan 8.360 nan 0.000 0.458 222 N N -0.744 117.852 118.700 -0.173 0.000 2.482 222 N HA 0.142 4.884 4.740 0.003 0.000 0.179 222 N C 1.450 176.853 175.510 -0.179 0.000 1.039 222 N CA 0.071 53.007 53.050 -0.189 0.000 0.884 222 N CB 0.476 38.792 38.487 -0.284 0.000 1.113 222 N HN -0.022 nan 8.380 nan 0.000 0.440 223 L N 0.588 121.667 121.223 -0.240 0.000 2.640 223 L HA 0.257 4.599 4.340 0.003 0.000 0.230 223 L C -0.069 176.760 176.870 -0.068 0.000 1.123 223 L CA -0.047 54.711 54.840 -0.136 0.000 0.900 223 L CB 0.221 42.189 42.059 -0.152 0.000 1.146 223 L HN -0.028 nan 8.230 nan 0.000 0.484 224 K N 0.754 121.117 120.400 -0.061 0.000 3.035 224 K HA -0.163 4.159 4.320 0.003 0.000 0.262 224 K C -0.443 176.155 176.600 -0.002 0.000 1.024 224 K CA 0.893 57.168 56.287 -0.021 0.000 0.748 224 K CB -2.158 30.335 32.500 -0.011 0.000 1.247 224 K HN 0.326 nan 8.250 nan 0.000 0.482 225 I N 0.509 121.076 120.570 -0.006 0.000 2.474 225 I HA 0.385 4.557 4.170 0.003 0.000 0.294 225 I C 0.460 176.609 176.117 0.054 0.000 1.005 225 I CA -0.935 60.381 61.300 0.026 0.000 1.113 225 I CB 1.555 39.576 38.000 0.035 0.000 1.289 225 I HN -0.021 nan 8.210 nan 0.000 0.436 226 I N 5.405 126.026 120.570 0.084 0.000 2.339 226 I HA 0.171 4.343 4.170 0.003 0.000 0.290 226 I C 1.278 177.497 176.117 0.169 0.000 0.994 226 I CA -0.399 60.980 61.300 0.131 0.000 1.191 226 I CB 1.254 39.319 38.000 0.108 0.000 1.343 226 I HN 0.706 nan 8.210 nan 0.000 0.458 227 H N 7.103 126.253 119.070 0.133 0.000 2.251 227 H HA -0.134 4.424 4.556 0.002 0.000 0.294 227 H C 1.213 176.649 175.328 0.180 0.000 1.078 227 H CA 2.397 58.554 56.048 0.181 0.000 1.246 227 H CB 0.360 30.221 29.762 0.164 0.000 1.358 227 H HN 0.624 nan 8.280 nan 0.000 0.488 228 R N -0.658 120.056 120.500 0.357 0.000 3.728 228 R HA -0.161 4.181 4.340 0.003 0.000 0.478 228 R C -0.696 175.769 176.300 0.274 0.000 0.932 228 R CA 1.036 57.282 56.100 0.242 0.000 1.317 228 R CB -1.241 29.146 30.300 0.146 0.000 1.987 228 R HN 0.422 nan 8.270 nan 0.000 0.509 229 D N 0.060 120.739 120.400 0.465 0.000 3.216 229 D HA 0.228 4.870 4.640 0.003 0.000 0.348 229 D C -0.648 175.890 176.300 0.397 0.000 1.407 229 D CA -0.272 53.950 54.000 0.370 0.000 0.744 229 D CB 0.257 41.225 40.800 0.280 0.000 1.264 229 D HN 0.159 nan 8.370 nan 0.000 0.543 230 I N 2.203 122.912 120.570 0.233 0.000 2.517 230 I HA 0.166 4.338 4.170 0.003 0.000 0.285 230 I C 0.532 176.692 176.117 0.072 0.000 1.106 230 I CA 0.689 61.996 61.300 0.011 0.000 1.402 230 I CB 0.249 38.212 38.000 -0.062 0.000 1.399 230 I HN 0.081 nan 8.210 nan 0.000 0.535 231 K N 5.035 125.476 120.400 0.070 0.000 2.615 231 K HA 0.454 4.776 4.320 0.003 0.000 0.291 231 K C -2.843 173.818 176.600 0.101 0.000 1.017 231 K CA -1.471 54.861 56.287 0.074 0.000 0.882 231 K CB 0.935 33.493 32.500 0.097 0.000 1.522 231 K HN -0.102 nan 8.250 nan 0.000 0.412 232 P HA -0.240 nan 4.420 nan 0.000 0.217 232 P C 1.230 178.668 177.300 0.229 0.000 1.148 232 P CA 1.887 65.107 63.100 0.201 0.000 0.828 232 P CB 0.062 31.931 31.700 0.282 0.000 0.783 233 S N -2.183 113.631 115.700 0.190 0.000 2.515 233 S HA -0.023 4.449 4.470 0.003 0.000 0.231 233 S C 1.353 176.038 174.600 0.141 0.000 0.987 233 S CA 0.740 59.035 58.200 0.158 0.000 0.936 233 S CB -0.887 62.395 63.200 0.136 0.000 0.766 233 S HN 0.031 nan 8.310 nan 0.000 0.528 234 N N 0.819 119.614 118.700 0.159 0.000 2.234 234 N HA 0.433 5.175 4.740 0.003 0.000 0.227 234 N C -0.982 174.632 175.510 0.174 0.000 1.151 234 N CA -0.050 53.109 53.050 0.182 0.000 0.865 234 N CB 0.573 39.210 38.487 0.249 0.000 1.066 234 N HN 0.494 nan 8.380 nan 0.000 0.515 235 I N 1.440 122.112 120.570 0.169 0.000 2.410 235 I HA 0.333 4.504 4.170 0.003 0.000 0.286 235 I C -0.390 175.829 176.117 0.171 0.000 1.009 235 I CA -0.538 60.878 61.300 0.194 0.000 1.111 235 I CB 1.385 39.533 38.000 0.246 0.000 1.262 235 I HN -0.292 nan 8.210 nan 0.000 0.443 236 L N 6.641 127.915 121.223 0.086 0.000 2.335 236 L HA 0.762 5.104 4.340 0.003 0.000 0.268 236 L C -0.549 176.243 176.870 -0.129 0.000 1.016 236 L CA -1.013 53.799 54.840 -0.047 0.000 0.805 236 L CB 1.764 43.803 42.059 -0.033 0.000 1.311 236 L HN 0.483 nan 8.230 nan 0.000 0.456 237 L N -1.441 119.637 121.223 -0.243 0.000 2.568 237 L HA 0.855 5.196 4.340 0.003 0.000 0.257 237 L C -1.899 174.865 176.870 -0.176 0.000 1.024 237 L CA -0.690 53.994 54.840 -0.260 0.000 0.854 237 L CB 2.164 43.861 42.059 -0.603 0.000 1.460 237 L HN 0.618 nan 8.230 nan 0.000 0.409 238 D N -1.339 118.991 120.400 -0.117 0.000 2.610 238 D HA 0.419 5.061 4.640 0.003 0.000 0.271 238 D C 0.098 176.367 176.300 -0.051 0.000 1.174 238 D CA -0.903 53.052 54.000 -0.075 0.000 0.949 238 D CB 1.277 42.049 40.800 -0.047 0.000 1.430 238 D HN 0.604 nan 8.370 nan 0.000 0.467 239 R N -0.375 120.105 120.500 -0.032 0.000 2.285 239 R HA 0.056 4.398 4.340 0.003 0.000 0.213 239 R C 1.089 177.389 176.300 -0.000 0.000 1.068 239 R CA 0.694 56.785 56.100 -0.015 0.000 1.004 239 R CB -0.232 30.061 30.300 -0.013 0.000 0.873 239 R HN 0.284 nan 8.270 nan 0.000 0.467 240 S N -0.543 115.156 115.700 -0.001 0.000 2.558 240 S HA 0.113 4.585 4.470 0.003 0.000 0.217 240 S C 1.226 175.838 174.600 0.021 0.000 0.975 240 S CA 0.692 58.897 58.200 0.008 0.000 0.912 240 S CB 0.827 64.028 63.200 0.002 0.000 0.776 240 S HN 0.676 nan 8.310 nan 0.000 0.526 241 G N 1.958 110.771 108.800 0.022 0.000 2.159 241 G HA2 -0.194 3.767 3.960 0.003 0.000 0.227 241 G HA3 -0.194 3.767 3.960 0.003 0.000 0.227 241 G C -0.301 174.633 174.900 0.056 0.000 0.986 241 G CA -0.584 44.544 45.100 0.047 0.000 0.651 241 G HN 0.414 nan 8.290 nan 0.000 0.523 242 N N 0.509 119.229 118.700 0.033 0.000 2.497 242 N HA 0.404 5.146 4.740 0.003 0.000 0.268 242 N C 0.284 175.837 175.510 0.072 0.000 1.171 242 N CA 0.417 53.497 53.050 0.050 0.000 0.948 242 N CB 0.810 39.304 38.487 0.012 0.000 1.069 242 N HN 0.394 nan 8.380 nan 0.000 0.460 243 I N 2.185 122.848 120.570 0.155 0.000 2.339 243 I HA 0.293 4.465 4.170 0.003 0.000 0.290 243 I C 0.143 176.386 176.117 0.209 0.000 0.994 243 I CA -0.426 60.987 61.300 0.190 0.000 1.191 243 I CB 0.961 39.092 38.000 0.218 0.000 1.343 243 I HN 0.122 nan 8.210 nan 0.000 0.458 244 K N 5.700 126.191 120.400 0.152 0.000 2.427 244 K HA 0.553 4.875 4.320 0.003 0.000 0.252 244 K C -1.363 175.342 176.600 0.176 0.000 0.931 244 K CA -0.910 55.474 56.287 0.161 0.000 0.793 244 K CB 2.493 35.052 32.500 0.098 0.000 1.211 244 K HN 0.254 nan 8.250 nan 0.000 0.426 245 L N 3.095 124.456 121.223 0.230 0.000 2.367 245 L HA 0.242 4.584 4.340 0.003 0.000 0.275 245 L C 0.198 177.346 176.870 0.464 0.000 1.129 245 L CA -0.074 54.952 54.840 0.310 0.000 0.839 245 L CB 0.215 42.458 42.059 0.307 0.000 1.133 245 L HN 0.849 nan 8.230 nan 0.000 0.453 246 C N 0.310 119.847 119.300 0.395 0.000 2.656 246 C HA 0.641 5.103 4.460 0.003 0.000 0.404 246 C C 0.591 175.790 174.990 0.349 0.000 1.423 246 C CA -0.699 58.481 59.018 0.269 0.000 1.784 246 C CB 1.674 29.435 27.740 0.035 0.000 2.093 246 C HN 0.885 nan 8.230 nan 0.000 0.492 247 D N -0.416 120.002 120.400 0.031 0.000 3.041 247 D HA -0.148 4.494 4.640 0.003 0.000 0.220 247 D C -0.260 175.967 176.300 -0.121 0.000 1.157 247 D CA 1.574 55.584 54.000 0.016 0.000 0.876 247 D CB -1.413 39.460 40.800 0.121 0.000 1.107 247 D HN 0.739 nan 8.370 nan 0.000 0.422 248 F N -1.614 118.255 119.950 -0.136 0.000 2.380 248 F HA 0.631 5.159 4.527 0.001 0.000 0.319 248 F C 1.693 177.419 175.800 -0.122 0.000 1.113 248 F CA 0.178 57.985 58.000 -0.322 0.000 1.056 248 F CB 0.397 39.226 39.000 -0.284 0.000 1.289 248 F HN 0.061 nan 8.300 nan 0.000 0.515 249 G N 1.226 110.052 108.800 0.044 0.000 2.536 249 G HA2 -0.313 3.649 3.960 0.003 0.000 0.280 249 G HA3 -0.313 3.649 3.960 0.003 0.000 0.280 249 G C 0.580 175.412 174.900 -0.114 0.000 1.152 249 G CA 0.176 45.235 45.100 -0.068 0.000 0.970 249 G HN 0.738 nan 8.290 nan 0.000 0.549 250 I N 1.655 122.107 120.570 -0.196 0.000 2.335 250 I HA -0.120 4.051 4.170 0.003 0.000 0.251 250 I C 2.954 179.053 176.117 -0.028 0.000 1.129 250 I CA 2.429 63.673 61.300 -0.092 0.000 1.402 250 I CB -1.588 36.347 38.000 -0.108 0.000 1.069 250 I HN 0.526 nan 8.210 nan 0.000 0.424 251 S N 0.791 116.472 115.700 -0.032 0.000 2.348 251 S HA -0.125 4.347 4.470 0.003 0.000 0.221 251 S C 2.184 176.804 174.600 0.033 0.000 1.033 251 S CA 1.700 59.910 58.200 0.016 0.000 1.010 251 S CB -0.633 62.585 63.200 0.030 0.000 0.891 251 S HN 0.526 nan 8.310 nan 0.000 0.442 252 G N 0.034 108.847 108.800 0.022 0.000 2.408 252 G HA2 -0.163 3.799 3.960 0.003 0.000 0.217 252 G HA3 -0.163 3.799 3.960 0.003 0.000 0.217 252 G C 1.415 176.336 174.900 0.036 0.000 1.150 252 G CA 0.716 45.843 45.100 0.044 0.000 0.776 252 G HN 0.556 nan 8.290 nan 0.000 0.542 253 Q N -0.584 119.229 119.800 0.023 0.000 2.030 253 Q HA -0.021 4.321 4.340 0.003 0.000 0.204 253 Q C 2.588 178.603 176.000 0.026 0.000 0.986 253 Q CA 0.927 56.744 55.803 0.024 0.000 0.843 253 Q CB -0.267 28.484 28.738 0.021 0.000 0.904 253 Q HN 0.255 nan 8.270 nan 0.000 0.420 254 L N 0.072 121.316 121.223 0.035 0.000 2.012 254 L HA -0.196 4.146 4.340 0.003 0.000 0.210 254 L C 2.310 179.165 176.870 -0.026 0.000 1.073 254 L CA 1.490 56.349 54.840 0.031 0.000 0.748 254 L CB -1.114 40.971 42.059 0.044 0.000 0.891 254 L HN 0.188 nan 8.230 nan 0.000 0.431 255 V N 0.111 120.016 119.914 -0.014 0.000 2.233 255 V HA -0.330 3.791 4.120 0.003 0.000 0.247 255 V C 2.343 178.368 176.094 -0.116 0.000 1.050 255 V CA 2.043 64.299 62.300 -0.072 0.000 1.010 255 V CB -0.528 31.363 31.823 0.114 0.000 0.637 255 V HN 0.408 nan 8.190 nan 0.000 0.444 256 D N -0.408 119.978 120.400 -0.023 0.000 2.133 256 D HA -0.182 4.460 4.640 0.003 0.000 0.195 256 D C 2.401 178.677 176.300 -0.041 0.000 0.997 256 D CA 1.847 55.838 54.000 -0.014 0.000 0.840 256 D CB -0.374 40.434 40.800 0.013 0.000 0.947 256 D HN 0.415 nan 8.370 nan 0.000 0.452 257 S N 0.134 115.811 115.700 -0.039 0.000 2.359 257 S HA -0.160 4.312 4.470 0.003 0.000 0.223 257 S C 2.188 176.747 174.600 -0.069 0.000 1.039 257 S CA 0.910 59.089 58.200 -0.034 0.000 1.042 257 S CB -0.361 62.834 63.200 -0.008 0.000 0.915 257 S HN 0.217 nan 8.310 nan 0.000 0.439 258 I N 1.552 122.038 120.570 -0.139 0.000 2.315 258 I HA -0.253 3.918 4.170 0.003 0.000 0.251 258 I C 2.635 178.646 176.117 -0.176 0.000 1.125 258 I CA 1.188 62.360 61.300 -0.212 0.000 1.392 258 I CB -0.519 37.197 38.000 -0.474 0.000 1.065 258 I HN 0.382 nan 8.210 nan 0.000 0.424 259 A N 0.962 123.694 122.820 -0.147 0.000 1.872 259 A HA -0.147 4.174 4.320 0.003 0.000 0.214 259 A C 2.264 179.839 177.584 -0.015 0.000 1.187 259 A CA 1.254 53.260 52.037 -0.052 0.000 0.614 259 A CB -0.329 18.669 19.000 -0.004 0.000 0.826 259 A HN 0.320 nan 8.150 nan 0.000 0.442 260 K N -0.683 119.708 120.400 -0.016 0.000 2.439 260 K HA 0.001 4.323 4.320 0.003 0.000 0.197 260 K C 1.635 178.235 176.600 -0.000 0.000 1.041 260 K CA 1.153 57.439 56.287 -0.003 0.000 0.970 260 K CB -0.128 32.371 32.500 -0.002 0.000 0.773 260 K HN 0.389 nan 8.250 nan 0.000 0.479 261 T N 0.742 115.291 114.554 -0.008 0.000 2.894 261 T HA -0.055 4.297 4.350 0.003 0.000 0.258 261 T C 1.806 176.516 174.700 0.017 0.000 1.043 261 T CA 0.933 63.034 62.100 0.002 0.000 1.141 261 T CB 0.038 68.903 68.868 -0.006 0.000 0.873 261 T HN 0.112 nan 8.240 nan 0.000 0.449 262 R N 1.523 122.031 120.500 0.013 0.000 2.070 262 R HA -0.055 4.287 4.340 0.003 0.000 0.233 262 R C 1.970 178.297 176.300 0.045 0.000 1.137 262 R CA 2.059 58.179 56.100 0.034 0.000 0.945 262 R CB -0.910 29.414 30.300 0.040 0.000 0.845 262 R HN 0.399 nan 8.270 nan 0.000 0.430 263 D N -0.098 120.324 120.400 0.036 0.000 2.174 263 D HA -0.106 4.536 4.640 0.003 0.000 0.215 263 D C -0.145 176.177 176.300 0.036 0.000 1.021 263 D CA 1.813 55.835 54.000 0.037 0.000 0.910 263 D CB -0.408 40.408 40.800 0.027 0.000 1.142 263 D HN 0.340 nan 8.370 nan 0.000 0.473 264 A N -1.475 121.359 122.820 0.022 0.000 2.526 264 A HA 0.447 4.769 4.320 0.003 0.000 0.287 264 A C 1.008 178.615 177.584 0.039 0.000 1.232 264 A CA 0.831 52.878 52.037 0.016 0.000 0.900 264 A CB -1.126 17.877 19.000 0.005 0.000 1.077 264 A HN 0.785 nan 8.150 nan 0.000 0.535 265 G N 0.079 108.920 108.800 0.068 0.000 2.738 265 G HA2 -0.201 3.761 3.960 0.003 0.000 0.195 265 G HA3 -0.201 3.761 3.960 0.003 0.000 0.195 265 G C 0.944 175.966 174.900 0.204 0.000 1.001 265 G CA 0.442 45.620 45.100 0.130 0.000 0.759 265 G HN 1.854 nan 8.290 nan 0.000 0.494 266 C N 0.007 119.408 119.300 0.168 0.000 3.276 266 C HA 0.640 5.102 4.460 0.003 0.000 0.512 266 C C 0.998 176.104 174.990 0.195 0.000 1.376 266 C CA 0.681 59.830 59.018 0.218 0.000 2.319 266 C CB -0.451 27.362 27.740 0.123 0.000 3.330 266 C HN 0.701 nan 8.230 nan 0.000 0.596 267 R N 2.393 122.944 120.500 0.084 0.000 2.349 267 R HA 0.497 4.839 4.340 0.003 0.000 0.299 267 R C -1.650 174.617 176.300 -0.055 0.000 1.027 267 R CA -1.037 55.067 56.100 0.007 0.000 0.958 267 R CB 0.295 30.593 30.300 -0.004 0.000 1.047 267 R HN 0.099 nan 8.270 nan 0.000 0.468 268 P HA -0.207 nan 4.420 nan 0.000 0.221 268 P C 0.053 177.116 177.300 -0.395 0.000 1.141 268 P CA 1.389 64.280 63.100 -0.348 0.000 0.794 268 P CB -0.050 31.325 31.700 -0.543 0.000 0.764 269 Y N -1.747 118.555 120.300 0.003 0.000 2.544 269 Y HA 0.176 4.728 4.550 0.003 0.000 0.286 269 Y C 1.868 177.771 175.900 0.004 0.000 1.141 269 Y CA -0.187 57.916 58.100 0.004 0.000 1.299 269 Y CB -0.717 37.746 38.460 0.006 0.000 1.030 269 Y HN -0.092 nan 8.280 nan 0.000 0.543 270 M N 1.153 120.806 119.600 0.088 0.000 2.217 270 M HA 0.307 4.789 4.480 0.003 0.000 0.352 270 M C 0.390 176.707 176.300 0.028 0.000 1.376 270 M CA -0.312 55.023 55.300 0.058 0.000 1.107 270 M CB 0.416 33.040 32.600 0.040 0.000 1.723 270 M HN 0.226 nan 8.290 nan 0.000 0.461 271 A N 6.926 129.765 122.820 0.031 0.000 2.483 271 A HA 0.233 4.555 4.320 0.003 0.000 0.238 271 A C -1.778 175.810 177.584 0.005 0.000 1.070 271 A CA -1.189 50.858 52.037 0.017 0.000 0.770 271 A CB -0.525 18.487 19.000 0.019 0.000 1.008 271 A HN 0.720 nan 8.150 nan 0.000 0.497 272 P HA -0.269 nan 4.420 nan 0.000 0.217 272 P C 1.276 178.571 177.300 -0.009 0.000 1.162 272 P CA 1.883 64.978 63.100 -0.009 0.000 0.901 272 P CB -0.017 31.677 31.700 -0.010 0.000 0.793 273 E N 0.098 120.295 120.200 -0.005 0.000 2.401 273 E HA -0.186 4.166 4.350 0.003 0.000 0.199 273 E C 1.688 178.285 176.600 -0.004 0.000 1.023 273 E CA 1.118 57.514 56.400 -0.006 0.000 0.859 273 E CB -0.560 29.139 29.700 -0.003 0.000 0.780 273 E HN 0.327 nan 8.360 nan 0.000 0.523 274 R N 0.149 120.649 120.500 0.001 0.000 2.237 274 R HA 0.300 4.642 4.340 0.003 0.000 0.195 274 R C 0.919 177.219 176.300 0.001 0.000 0.956 274 R CA -0.199 55.904 56.100 0.005 0.000 1.029 274 R CB 0.396 30.705 30.300 0.014 0.000 0.972 274 R HN 0.134 nan 8.270 nan 0.000 0.493 275 I N 2.594 123.161 120.570 -0.005 0.000 2.775 275 I HA -0.098 4.074 4.170 0.003 0.000 0.290 275 I C -0.120 175.984 176.117 -0.023 0.000 1.203 275 I CA 0.983 62.276 61.300 -0.012 0.000 1.433 275 I CB 0.154 38.144 38.000 -0.018 0.000 1.354 275 I HN 0.011 nan 8.210 nan 0.000 0.579 276 D N 6.422 126.807 120.400 -0.024 0.000 2.423 276 D HA 0.619 5.261 4.640 0.003 0.000 0.235 276 D C -1.821 174.448 176.300 -0.053 0.000 1.011 276 D CA -0.688 53.287 54.000 -0.042 0.000 0.963 276 D CB 1.399 42.181 40.800 -0.030 0.000 1.349 276 D HN 0.383 nan 8.370 nan 0.000 0.508 285 D N 0.540 120.947 120.400 0.010 0.000 2.819 285 D HA 0.457 5.099 4.640 0.003 0.000 0.232 285 D C 1.285 177.586 176.300 0.001 0.000 1.160 285 D CA 0.514 54.510 54.000 -0.006 0.000 0.858 285 D CB 3.008 43.792 40.800 -0.026 0.000 1.610 285 D HN 0.569 nan 8.370 nan 0.000 0.481 286 V N 2.791 122.692 119.914 -0.022 0.000 2.490 286 V HA -0.156 3.966 4.120 0.003 0.000 0.250 286 V C 2.167 178.196 176.094 -0.109 0.000 1.061 286 V CA 1.190 63.460 62.300 -0.051 0.000 1.064 286 V CB -0.660 31.069 31.823 -0.158 0.000 0.670 286 V HN 0.476 nan 8.190 nan 0.000 0.461 287 R N 0.734 121.169 120.500 -0.109 0.000 2.193 287 R HA -0.055 4.286 4.340 0.003 0.000 0.229 287 R C 2.560 178.867 176.300 0.010 0.000 1.110 287 R CA 1.369 57.419 56.100 -0.083 0.000 0.988 287 R CB -0.428 29.826 30.300 -0.076 0.000 0.871 287 R HN 0.610 nan 8.270 nan 0.000 0.458 288 S N 0.684 116.397 115.700 0.021 0.000 2.383 288 S HA -0.117 4.355 4.470 0.003 0.000 0.227 288 S C 1.162 175.850 174.600 0.148 0.000 1.026 288 S CA 1.210 59.451 58.200 0.069 0.000 0.981 288 S CB -0.110 63.111 63.200 0.036 0.000 0.818 288 S HN 0.295 nan 8.310 nan 0.000 0.472 289 D N 1.145 121.628 120.400 0.139 0.000 2.117 289 D HA -0.036 4.605 4.640 0.003 0.000 0.198 289 D C 2.029 178.440 176.300 0.185 0.000 0.982 289 D CA 0.625 54.739 54.000 0.190 0.000 0.828 289 D CB -0.450 40.504 40.800 0.257 0.000 0.967 289 D HN 0.164 nan 8.370 nan 0.000 0.464 290 V N 0.977 120.971 119.914 0.134 0.000 2.332 290 V HA -0.217 3.905 4.120 0.003 0.000 0.248 290 V C 2.172 178.321 176.094 0.092 0.000 1.055 290 V CA 1.413 63.767 62.300 0.091 0.000 1.038 290 V CB -0.463 31.333 31.823 -0.044 0.000 0.651 290 V HN 0.412 nan 8.190 nan 0.000 0.450 291 W N 0.935 122.217 121.300 -0.030 0.000 2.354 291 W HA -0.193 4.469 4.660 0.004 0.000 0.315 291 W C 2.560 179.072 176.519 -0.012 0.000 1.206 291 W CA 1.993 59.321 57.345 -0.029 0.000 1.290 291 W CB -0.559 28.891 29.460 -0.017 0.000 1.152 291 W HN 0.311 nan 8.180 nan 0.000 0.489 292 S N 1.412 117.277 115.700 0.275 0.000 2.387 292 S HA -0.257 4.215 4.470 0.003 0.000 0.230 292 S C 1.723 176.320 174.600 -0.004 0.000 1.035 292 S CA 1.740 60.033 58.200 0.154 0.000 1.014 292 S CB -0.784 62.525 63.200 0.181 0.000 0.836 292 S HN 0.334 nan 8.310 nan 0.000 0.466 293 L N 1.995 123.220 121.223 0.003 0.000 2.056 293 L HA 0.089 4.430 4.340 0.003 0.000 0.207 293 L C 2.218 179.032 176.870 -0.094 0.000 1.078 293 L CA 2.121 56.952 54.840 -0.015 0.000 0.749 293 L CB -1.415 40.685 42.059 0.068 0.000 0.901 293 L HN 0.246 nan 8.230 nan 0.000 0.433 294 G N 0.260 108.941 108.800 -0.198 0.000 2.514 294 G HA2 -0.303 3.659 3.960 0.003 0.000 0.217 294 G HA3 -0.303 3.659 3.960 0.003 0.000 0.217 294 G C 1.663 176.348 174.900 -0.358 0.000 1.198 294 G CA 1.409 46.306 45.100 -0.338 0.000 0.780 294 G HN 0.484 nan 8.290 nan 0.000 0.565 295 I N 0.795 121.092 120.570 -0.455 0.000 2.361 295 I HA -0.167 4.004 4.170 0.003 0.000 0.251 295 I C 2.967 178.986 176.117 -0.165 0.000 1.133 295 I CA 1.386 62.479 61.300 -0.346 0.000 1.413 295 I CB -0.362 37.445 38.000 -0.322 0.000 1.073 295 I HN 0.152 nan 8.210 nan 0.000 0.424 296 T N 1.384 115.855 114.554 -0.138 0.000 2.674 296 T HA -0.125 4.227 4.350 0.003 0.000 0.265 296 T C 1.906 176.531 174.700 -0.124 0.000 1.039 296 T CA 1.242 63.280 62.100 -0.104 0.000 1.150 296 T CB -0.343 68.488 68.868 -0.061 0.000 0.864 296 T HN 0.258 nan 8.240 nan 0.000 0.427 297 L N -0.149 121.005 121.223 -0.114 0.000 2.191 297 L HA -0.080 4.262 4.340 0.003 0.000 0.212 297 L C 2.354 179.131 176.870 -0.155 0.000 1.103 297 L CA 1.279 56.057 54.840 -0.104 0.000 0.769 297 L CB -0.651 41.370 42.059 -0.064 0.000 0.908 297 L HN 0.300 nan 8.230 nan 0.000 0.438 298 Y N 1.142 121.258 120.300 -0.308 0.000 2.163 298 Y HA -0.282 4.270 4.550 0.003 0.000 0.288 298 Y C 2.649 178.374 175.900 -0.292 0.000 1.136 298 Y CA 2.009 59.906 58.100 -0.339 0.000 1.147 298 Y CB -0.067 38.177 38.460 -0.360 0.000 0.987 298 Y HN 0.221 nan 8.280 nan 0.000 0.509 299 E N 0.192 120.249 120.200 -0.240 0.000 2.051 299 E HA -0.205 4.146 4.350 0.003 0.000 0.192 299 E C 2.003 178.204 176.600 -0.666 0.000 0.991 299 E CA 1.827 57.980 56.400 -0.412 0.000 0.799 299 E CB -0.405 29.107 29.700 -0.314 0.000 0.748 299 E HN 0.604 nan 8.360 nan 0.000 0.449 300 L N 0.291 121.205 121.223 -0.514 0.000 2.201 300 L HA -0.076 4.266 4.340 0.003 0.000 0.212 300 L C 2.528 179.274 176.870 -0.206 0.000 1.105 300 L CA 0.918 55.486 54.840 -0.454 0.000 0.775 300 L CB -0.303 41.609 42.059 -0.245 0.000 0.913 300 L HN 0.236 nan 8.230 nan 0.000 0.440 301 A N -0.273 122.453 122.820 -0.156 0.000 1.975 301 A HA -0.089 4.232 4.320 0.003 0.000 0.215 301 A C 2.342 180.006 177.584 0.134 0.000 1.170 301 A CA 1.590 53.680 52.037 0.089 0.000 0.656 301 A CB -0.475 18.601 19.000 0.126 0.000 0.821 301 A HN 0.453 nan 8.150 nan 0.000 0.449 302 T N -5.524 108.908 114.554 -0.203 0.000 2.990 302 T HA 0.398 4.750 4.350 0.003 0.000 0.249 302 T C 1.487 175.922 174.700 -0.442 0.000 1.039 302 T CA 1.168 63.138 62.100 -0.217 0.000 1.036 302 T CB 0.153 68.731 68.868 -0.483 0.000 0.994 302 T HN 1.598 nan 8.240 nan 0.000 0.489 303 G N 2.133 110.447 108.800 -0.810 0.000 2.155 303 G HA2 -0.282 3.679 3.960 0.003 0.000 0.257 303 G HA3 -0.282 3.679 3.960 0.003 0.000 0.257 303 G C 0.071 174.735 174.900 -0.393 0.000 0.983 303 G CA 0.084 44.497 45.100 -1.145 0.000 0.676 303 G HN 0.694 nan 8.290 nan 0.000 0.528 304 R N -0.496 119.832 120.500 -0.287 0.000 2.255 304 R HA 0.489 4.831 4.340 0.003 0.000 0.326 304 R C 0.024 176.339 176.300 0.024 0.000 0.986 304 R CA -0.922 55.154 56.100 -0.041 0.000 0.847 304 R CB 0.956 31.254 30.300 -0.003 0.000 1.111 304 R HN 0.178 nan 8.270 nan 0.000 0.452 305 F N 5.525 125.462 119.950 -0.021 0.000 2.608 305 F HA 0.100 4.629 4.527 0.003 0.000 0.380 305 F C -1.648 174.048 175.800 -0.174 0.000 1.083 305 F CA -1.725 56.194 58.000 -0.135 0.000 1.266 305 F CB 0.718 39.532 39.000 -0.310 0.000 1.076 305 F HN 0.382 nan 8.300 nan 0.000 0.574 306 P HA 0.069 nan 4.420 nan 0.000 0.231 306 P C -1.346 175.782 177.300 -0.287 0.000 1.811 306 P CA -0.069 62.840 63.100 -0.318 0.000 1.051 306 P CB -0.727 30.771 31.700 -0.338 0.000 1.951 307 Y N 2.466 122.844 120.300 0.131 0.000 2.881 307 Y HA -0.006 4.546 4.550 0.004 0.000 0.335 307 Y C -1.093 174.773 175.900 -0.057 0.000 1.263 307 Y CA -1.164 57.025 58.100 0.148 0.000 1.572 307 Y CB -1.018 37.539 38.460 0.160 0.000 1.237 307 Y HN 0.333 nan 8.280 nan 0.000 0.568 308 P HA 0.165 nan 4.420 nan 0.000 0.275 308 P C -0.448 176.662 177.300 -0.316 0.000 1.228 308 P CA -0.526 62.430 63.100 -0.240 0.000 0.786 308 P CB 0.933 32.589 31.700 -0.073 0.000 0.927 309 K N 0.463 120.454 120.400 -0.682 0.000 2.358 309 K HA 0.106 4.428 4.320 0.003 0.000 0.197 309 K C -0.163 176.286 176.600 -0.253 0.000 1.025 309 K CA -0.095 55.940 56.287 -0.419 0.000 1.104 309 K CB 0.118 32.364 32.500 -0.424 0.000 0.855 309 K HN 0.486 nan 8.250 nan 0.000 0.531 310 W N 2.803 124.105 121.300 0.004 0.000 2.264 310 W HA 0.056 4.717 4.660 0.003 0.000 0.331 310 W C 0.884 177.394 176.519 -0.014 0.000 1.364 310 W CA -0.963 56.361 57.345 -0.035 0.000 1.253 310 W CB 0.070 29.488 29.460 -0.070 0.000 1.215 310 W HN -0.022 nan 8.180 nan 0.000 0.561 311 N N 1.221 120.056 118.700 0.224 0.000 2.374 311 N HA -0.071 4.671 4.740 0.003 0.000 0.241 311 N C 1.086 176.691 175.510 0.158 0.000 1.262 311 N CA 0.362 53.498 53.050 0.142 0.000 0.880 311 N CB 1.087 39.636 38.487 0.104 0.000 1.105 311 N HN 0.384 nan 8.380 nan 0.000 0.438 312 S N 0.146 115.932 115.700 0.143 0.000 2.359 312 S HA -0.107 4.365 4.470 0.003 0.000 0.224 312 S C 1.012 175.750 174.600 0.230 0.000 1.035 312 S CA 1.107 59.404 58.200 0.162 0.000 1.018 312 S CB -0.118 63.152 63.200 0.116 0.000 0.876 312 S HN 0.571 nan 8.310 nan 0.000 0.448 313 V N -0.911 119.126 119.914 0.204 0.000 3.170 313 V HA 0.558 4.680 4.120 0.003 0.000 0.309 313 V C 0.166 176.499 176.094 0.398 0.000 1.071 313 V CA -1.001 61.461 62.300 0.271 0.000 1.063 313 V CB 0.116 32.028 31.823 0.148 0.000 1.123 313 V HN 0.095 nan 8.190 nan 0.000 0.464 314 F N 0.013 119.954 119.950 -0.014 0.000 2.544 314 F HA 0.518 5.047 4.527 0.003 0.000 0.378 314 F C 1.362 177.147 175.800 -0.025 0.000 1.112 314 F CA -0.858 57.122 58.000 -0.034 0.000 1.115 314 F CB 0.259 39.229 39.000 -0.050 0.000 1.436 314 F HN 0.547 nan 8.300 nan 0.000 0.496 315 D N -0.395 120.083 120.400 0.129 0.000 2.088 315 D HA -0.118 4.524 4.640 0.003 0.000 0.196 315 D C 1.121 177.458 176.300 0.061 0.000 0.983 315 D CA 1.705 55.738 54.000 0.054 0.000 0.846 315 D CB -0.144 40.663 40.800 0.010 0.000 0.992 315 D HN 0.322 nan 8.370 nan 0.000 0.448 316 Q N -0.173 119.663 119.800 0.060 0.000 2.217 316 Q HA 0.247 4.589 4.340 0.003 0.000 0.226 316 Q C 1.165 177.185 176.000 0.033 0.000 0.875 316 Q CA -0.139 55.705 55.803 0.067 0.000 0.974 316 Q CB 0.266 29.036 28.738 0.053 0.000 1.079 316 Q HN 0.155 nan 8.270 nan 0.000 0.463 317 L N -0.779 120.455 121.223 0.018 0.000 1.991 317 L HA -0.210 4.131 4.340 0.003 0.000 0.221 317 L C 1.303 178.171 176.870 -0.002 0.000 1.079 317 L CA 1.803 56.646 54.840 0.004 0.000 0.778 317 L CB -0.470 41.587 42.059 -0.003 0.000 0.893 317 L HN 0.232 nan 8.230 nan 0.000 0.437 318 T N -2.648 111.901 114.554 -0.008 0.000 2.945 318 T HA 0.215 4.567 4.350 0.003 0.000 0.286 318 T C 0.106 174.820 174.700 0.023 0.000 1.025 318 T CA -0.690 61.401 62.100 -0.016 0.000 1.039 318 T CB 1.541 70.376 68.868 -0.056 0.000 1.068 318 T HN 0.003 nan 8.240 nan 0.000 0.497 319 Q N 2.334 122.158 119.800 0.040 0.000 2.404 319 Q HA 0.342 4.684 4.340 0.003 0.000 0.272 319 Q C -0.896 175.214 176.000 0.184 0.000 0.939 319 Q CA 0.042 55.936 55.803 0.151 0.000 0.945 319 Q CB -0.779 28.014 28.738 0.092 0.000 1.195 319 Q HN 0.453 nan 8.270 nan 0.000 0.415 320 V N 0.337 120.214 119.914 -0.062 0.000 2.680 320 V HA 0.403 4.525 4.120 0.003 0.000 0.309 320 V C -0.112 175.499 176.094 -0.806 0.000 1.052 320 V CA -1.232 60.804 62.300 -0.439 0.000 0.908 320 V CB 1.896 33.498 31.823 -0.370 0.000 1.001 320 V HN 0.231 nan 8.190 nan 0.000 0.431 321 V N 1.662 120.745 119.914 -1.386 0.000 2.953 321 V HA 0.121 4.242 4.120 0.003 0.000 0.304 321 V C 0.432 176.244 176.094 -0.471 0.000 1.138 321 V CA -0.331 61.285 62.300 -1.139 0.000 1.266 321 V CB -0.496 30.778 31.823 -0.914 0.000 0.923 321 V HN 0.847 nan 8.190 nan 0.000 0.505 322 K N 2.593 122.872 120.400 -0.203 0.000 2.168 322 K HA 0.627 4.948 4.320 0.003 0.000 0.258 322 K C 0.455 177.126 176.600 0.119 0.000 1.010 322 K CA 0.441 56.710 56.287 -0.031 0.000 0.929 322 K CB 0.984 33.495 32.500 0.018 0.000 0.998 322 K HN 1.512 nan 8.250 nan 0.000 0.479 323 G N 1.616 110.512 108.800 0.159 0.000 2.465 323 G HA2 -0.083 3.879 3.960 0.003 0.000 0.681 323 G HA3 -0.083 3.879 3.960 0.003 0.000 0.681 323 G C -1.656 173.413 174.900 0.282 0.000 1.340 323 G CA -1.010 44.228 45.100 0.230 0.000 0.884 323 G HN 0.492 nan 8.290 nan 0.000 0.650 324 D N 1.730 122.198 120.400 0.114 0.000 2.283 324 D HA 0.610 5.252 4.640 0.003 0.000 0.248 324 D C -1.516 174.758 176.300 -0.044 0.000 1.072 324 D CA -0.792 53.258 54.000 0.084 0.000 0.929 324 D CB 1.463 42.266 40.800 0.006 0.000 1.182 324 D HN 0.328 nan 8.370 nan 0.000 0.433 325 P HA 0.232 nan 4.420 nan 0.000 0.274 325 P C -2.628 174.542 177.300 -0.216 0.000 1.237 325 P CA -1.222 61.903 63.100 0.041 0.000 0.793 325 P CB -0.229 31.693 31.700 0.371 0.000 0.977 326 P HA 0.119 nan 4.420 nan 0.000 0.268 326 P C -0.271 176.765 177.300 -0.440 0.000 1.208 326 P CA 0.426 63.204 63.100 -0.536 0.000 0.777 326 P CB 0.302 31.412 31.700 -0.984 0.000 0.875 327 Q N 0.920 120.540 119.800 -0.300 0.000 2.394 327 Q HA 0.441 4.783 4.340 0.003 0.000 0.273 327 Q C -0.991 175.006 176.000 -0.005 0.000 1.089 327 Q CA -1.046 54.658 55.803 -0.165 0.000 0.812 327 Q CB 2.357 31.037 28.738 -0.097 0.000 1.353 327 Q HN 0.280 nan 8.270 nan 0.000 0.438 328 L N 1.962 123.142 121.223 -0.072 0.000 2.305 328 L HA 0.455 4.796 4.340 0.003 0.000 0.281 328 L C -0.377 176.446 176.870 -0.078 0.000 1.085 328 L CA 0.490 55.263 54.840 -0.113 0.000 0.813 328 L CB 0.993 42.793 42.059 -0.432 0.000 1.157 328 L HN 0.785 nan 8.230 nan 0.000 0.436 329 S N 2.783 118.504 115.700 0.035 0.000 2.579 329 S HA 0.593 5.065 4.470 0.003 0.000 0.272 329 S C -0.790 173.958 174.600 0.246 0.000 1.141 329 S CA -1.139 57.125 58.200 0.107 0.000 0.843 329 S CB 1.068 64.310 63.200 0.069 0.000 1.122 329 S HN 0.497 nan 8.310 nan 0.000 0.468 330 N N 1.397 120.221 118.700 0.206 0.000 2.454 330 N HA 0.483 5.225 4.740 0.003 0.000 0.254 330 N C -0.418 175.144 175.510 0.087 0.000 1.228 330 N CA 0.327 53.468 53.050 0.151 0.000 0.900 330 N CB 1.195 39.739 38.487 0.096 0.000 1.089 330 N HN 0.697 nan 8.380 nan 0.000 0.449 331 S N -0.609 115.112 115.700 0.036 0.000 2.607 331 S HA 0.144 4.616 4.470 0.003 0.000 0.273 331 S C 0.825 175.422 174.600 -0.005 0.000 1.148 331 S CA -0.765 57.453 58.200 0.029 0.000 0.833 331 S CB 1.110 64.341 63.200 0.052 0.000 1.130 331 S HN 0.644 nan 8.310 nan 0.000 0.470 332 E N 1.248 121.451 120.200 0.005 0.000 2.153 332 E HA -0.200 4.152 4.350 0.003 0.000 0.194 332 E C 0.919 177.511 176.600 -0.014 0.000 0.988 332 E CA 1.716 58.113 56.400 -0.004 0.000 0.811 332 E CB -0.158 29.546 29.700 0.007 0.000 0.746 332 E HN 0.747 nan 8.360 nan 0.000 0.466 333 E N 0.649 120.845 120.200 -0.006 0.000 2.106 333 E HA -0.103 4.249 4.350 0.003 0.000 0.192 333 E C 0.926 177.488 176.600 -0.064 0.000 0.984 333 E CA 1.247 57.645 56.400 -0.004 0.000 0.806 333 E CB 0.050 29.778 29.700 0.046 0.000 0.750 333 E HN 0.309 nan 8.360 nan 0.000 0.458 334 R N -0.160 120.260 120.500 -0.134 0.000 2.774 334 R HA 0.248 4.590 4.340 0.003 0.000 0.279 334 R C -1.793 174.276 176.300 -0.384 0.000 1.022 334 R CA -0.852 55.087 56.100 -0.268 0.000 0.855 334 R CB 0.722 30.808 30.300 -0.357 0.000 1.279 334 R HN -0.048 nan 8.270 nan 0.000 0.485 335 E N 1.609 121.573 120.200 -0.392 0.000 2.183 335 E HA 0.495 4.847 4.350 0.003 0.000 0.271 335 E C -1.546 174.817 176.600 -0.395 0.000 0.919 335 E CA -0.679 55.542 56.400 -0.299 0.000 0.781 335 E CB 1.101 30.731 29.700 -0.118 0.000 1.140 335 E HN 0.344 nan 8.360 nan 0.000 0.402 336 F N 1.409 121.403 119.950 0.073 0.000 2.541 336 F HA 0.367 4.895 4.527 0.002 0.000 0.331 336 F C 0.539 176.413 175.800 0.124 0.000 1.057 336 F CA -0.882 57.194 58.000 0.127 0.000 0.975 336 F CB 1.806 40.917 39.000 0.185 0.000 1.246 336 F HN 0.524 nan 8.300 nan 0.000 0.484 337 S N 1.131 117.066 115.700 0.392 0.000 2.580 337 S HA 0.274 4.746 4.470 0.003 0.000 0.274 337 S C -2.065 172.693 174.600 0.263 0.000 1.329 337 S CA -1.024 57.345 58.200 0.283 0.000 1.036 337 S CB 1.248 64.630 63.200 0.303 0.000 0.919 337 S HN 0.341 nan 8.310 nan 0.000 0.515 338 P HA -0.113 nan 4.420 nan 0.000 0.217 338 P C 1.645 179.051 177.300 0.177 0.000 1.151 338 P CA 1.222 64.412 63.100 0.151 0.000 0.849 338 P CB -0.090 31.680 31.700 0.116 0.000 0.787 339 S N -2.011 113.842 115.700 0.254 0.000 2.355 339 S HA -0.148 4.324 4.470 0.003 0.000 0.222 339 S C 1.679 176.481 174.600 0.336 0.000 1.031 339 S CA 0.786 59.203 58.200 0.362 0.000 0.993 339 S CB -0.918 62.560 63.200 0.463 0.000 0.859 339 S HN -0.012 nan 8.310 nan 0.000 0.453 340 F N 2.167 122.101 119.950 -0.026 0.000 2.075 340 F HA -0.024 4.506 4.527 0.005 0.000 0.297 340 F C 1.869 177.451 175.800 -0.364 0.000 1.113 340 F CA 1.152 58.818 58.000 -0.557 0.000 1.218 340 F CB -0.861 37.822 39.000 -0.529 0.000 0.984 340 F HN 0.185 nan 8.300 nan 0.000 0.472 341 I N 0.530 120.911 120.570 -0.315 0.000 2.113 341 I HA -0.446 3.726 4.170 0.003 0.000 0.242 341 I C 2.623 178.579 176.117 -0.269 0.000 1.064 341 I CA 1.977 63.059 61.300 -0.363 0.000 1.320 341 I CB -0.795 37.140 38.000 -0.109 0.000 1.028 341 I HN 0.288 nan 8.210 nan 0.000 0.406 342 N N 0.764 119.418 118.700 -0.077 0.000 2.036 342 N HA -0.272 4.470 4.740 0.003 0.000 0.195 342 N C 2.088 177.568 175.510 -0.051 0.000 1.037 342 N CA 1.980 55.042 53.050 0.020 0.000 0.855 342 N CB -0.286 38.315 38.487 0.191 0.000 1.033 342 N HN 0.282 nan 8.380 nan 0.000 0.423 343 F N 1.618 121.378 119.950 -0.316 0.000 2.065 343 F HA -0.231 4.299 4.527 0.005 0.000 0.298 343 F C 2.395 177.887 175.800 -0.514 0.000 1.112 343 F CA 1.425 59.044 58.000 -0.635 0.000 1.212 343 F CB -0.339 38.231 39.000 -0.716 0.000 0.975 343 F HN -0.144 nan 8.300 nan 0.000 0.476 344 V N 0.520 120.217 119.914 -0.362 0.000 2.307 344 V HA -0.308 3.814 4.120 0.003 0.000 0.245 344 V C 2.013 177.866 176.094 -0.402 0.000 1.045 344 V CA 2.117 64.158 62.300 -0.432 0.000 1.024 344 V CB -0.824 30.566 31.823 -0.722 0.000 0.651 344 V HN 0.351 nan 8.190 nan 0.000 0.449 345 N N 0.051 118.540 118.700 -0.352 0.000 2.309 345 N HA -0.104 4.638 4.740 0.003 0.000 0.182 345 N C 1.571 176.940 175.510 -0.235 0.000 1.018 345 N CA 0.876 53.763 53.050 -0.272 0.000 0.876 345 N CB -0.438 37.930 38.487 -0.198 0.000 0.972 345 N HN 0.340 nan 8.380 nan 0.000 0.434 346 L N 0.822 121.889 121.223 -0.260 0.000 2.017 346 L HA -0.104 4.238 4.340 0.003 0.000 0.208 346 L C 2.000 178.708 176.870 -0.270 0.000 1.073 346 L CA 1.484 56.181 54.840 -0.240 0.000 0.745 346 L CB -0.893 41.005 42.059 -0.269 0.000 0.894 346 L HN 0.150 nan 8.230 nan 0.000 0.432 347 C N -0.572 118.496 119.300 -0.387 0.000 2.413 347 C HA -0.127 4.335 4.460 0.003 0.000 0.277 347 C C 2.289 177.117 174.990 -0.270 0.000 1.265 347 C CA 0.323 59.154 59.018 -0.313 0.000 1.752 347 C CB -1.147 26.387 27.740 -0.343 0.000 1.998 347 C HN 0.437 nan 8.230 nan 0.000 0.489 348 L N 1.089 122.081 121.223 -0.385 0.000 2.718 348 L HA 0.059 4.400 4.340 0.003 0.000 0.242 348 L C 0.405 177.241 176.870 -0.058 0.000 1.203 348 L CA 0.091 54.600 54.840 -0.551 0.000 1.011 348 L CB -0.986 40.669 42.059 -0.673 0.000 1.250 348 L HN 0.286 nan 8.230 nan 0.000 0.437 349 T N 0.202 114.801 114.554 0.075 0.000 2.769 349 T HA -0.013 4.338 4.350 0.003 0.000 0.293 349 T C 1.259 176.149 174.700 0.316 0.000 0.931 349 T CA 0.026 62.215 62.100 0.148 0.000 1.139 349 T CB 1.517 70.414 68.868 0.048 0.000 0.881 349 T HN 0.290 nan 8.240 nan 0.000 0.532 350 K N 2.763 123.331 120.400 0.281 0.000 2.026 350 K HA -0.125 4.197 4.320 0.003 0.000 0.208 350 K C 0.920 177.496 176.600 -0.039 0.000 1.048 350 K CA 1.030 57.401 56.287 0.141 0.000 0.929 350 K CB 0.128 32.702 32.500 0.124 0.000 0.713 350 K HN 0.522 nan 8.250 nan 0.000 0.439 351 D N 1.498 121.890 120.400 -0.014 0.000 2.342 351 D HA -0.079 4.563 4.640 0.003 0.000 0.260 351 D C 0.653 176.927 176.300 -0.044 0.000 1.278 351 D CA 0.216 54.186 54.000 -0.051 0.000 0.910 351 D CB 1.063 41.844 40.800 -0.032 0.000 1.079 351 D HN 0.380 nan 8.370 nan 0.000 0.496 352 E N 2.370 122.523 120.200 -0.079 0.000 2.219 352 E HA -0.264 4.088 4.350 0.003 0.000 0.198 352 E C 1.128 177.698 176.600 -0.049 0.000 0.998 352 E CA 1.429 57.788 56.400 -0.068 0.000 0.818 352 E CB 0.114 29.754 29.700 -0.100 0.000 0.741 352 E HN 0.399 nan 8.360 nan 0.000 0.477 353 S N -0.852 114.820 115.700 -0.047 0.000 2.603 353 S HA 0.072 4.544 4.470 0.003 0.000 0.220 353 S C 1.373 175.953 174.600 -0.033 0.000 0.967 353 S CA 0.102 58.278 58.200 -0.040 0.000 0.920 353 S CB 0.219 63.397 63.200 -0.038 0.000 0.773 353 S HN 0.191 nan 8.310 nan 0.000 0.529 354 K N 0.397 120.780 120.400 -0.029 0.000 2.413 354 K HA 0.294 4.615 4.320 0.003 0.000 0.204 354 K C 0.378 176.962 176.600 -0.027 0.000 1.041 354 K CA -0.278 55.995 56.287 -0.024 0.000 1.082 354 K CB 0.586 33.076 32.500 -0.017 0.000 0.871 354 K HN 0.227 nan 8.250 nan 0.000 0.535 355 R N 2.148 122.630 120.500 -0.030 0.000 2.407 355 R HA 0.258 4.600 4.340 0.003 0.000 0.303 355 R C -2.708 173.551 176.300 -0.068 0.000 0.981 355 R CA -1.929 54.149 56.100 -0.037 0.000 0.905 355 R CB 0.865 31.164 30.300 -0.002 0.000 1.099 355 R HN -0.167 nan 8.270 nan 0.000 0.459 356 P HA 0.185 nan 4.420 nan 0.000 0.278 356 P C -1.031 176.180 177.300 -0.148 0.000 1.238 356 P CA -0.362 62.677 63.100 -0.103 0.000 0.794 356 P CB 0.948 32.578 31.700 -0.115 0.000 0.955 357 K N 1.077 121.391 120.400 -0.143 0.000 2.155 357 K HA 0.201 4.523 4.320 0.003 0.000 0.237 357 K C 0.950 177.463 176.600 -0.145 0.000 1.040 357 K CA -0.228 55.915 56.287 -0.240 0.000 0.912 357 K CB -0.009 32.397 32.500 -0.157 0.000 1.137 357 K HN 0.329 nan 8.250 nan 0.000 0.498 358 Y N 0.731 121.043 120.300 0.019 0.000 2.314 358 Y HA -0.139 4.414 4.550 0.005 0.000 0.293 358 Y C 2.241 178.171 175.900 0.050 0.000 1.129 358 Y CA 0.930 59.053 58.100 0.038 0.000 1.201 358 Y CB -0.447 38.040 38.460 0.045 0.000 0.999 358 Y HN 0.587 nan 8.280 nan 0.000 0.541 359 K N 0.730 121.236 120.400 0.176 0.000 2.077 359 K HA -0.320 4.001 4.320 0.003 0.000 0.213 359 K C 2.171 178.837 176.600 0.109 0.000 1.051 359 K CA 2.278 58.636 56.287 0.118 0.000 0.929 359 K CB -0.204 32.340 32.500 0.072 0.000 0.715 359 K HN 0.449 nan 8.250 nan 0.000 0.451 360 E N 0.103 120.354 120.200 0.085 0.000 2.072 360 E HA -0.142 4.210 4.350 0.003 0.000 0.190 360 E C 2.081 178.758 176.600 0.128 0.000 0.982 360 E CA 0.833 57.280 56.400 0.078 0.000 0.803 360 E CB -0.007 29.712 29.700 0.031 0.000 0.755 360 E HN 0.342 nan 8.360 nan 0.000 0.453 361 L N 0.554 121.859 121.223 0.136 0.000 2.083 361 L HA -0.180 4.162 4.340 0.003 0.000 0.209 361 L C 2.358 179.429 176.870 0.335 0.000 1.083 361 L CA 0.366 55.334 54.840 0.213 0.000 0.752 361 L CB -0.344 41.840 42.059 0.209 0.000 0.899 361 L HN 0.270 nan 8.230 nan 0.000 0.433 362 L N 0.011 121.381 121.223 0.244 0.000 2.265 362 L HA -0.173 4.169 4.340 0.003 0.000 0.215 362 L C 2.149 179.125 176.870 0.176 0.000 1.117 362 L CA 1.658 56.614 54.840 0.192 0.000 0.782 362 L CB -0.878 41.263 42.059 0.137 0.000 0.914 362 L HN 0.261 nan 8.230 nan 0.000 0.441 363 K N -2.003 118.507 120.400 0.182 0.000 2.374 363 K HA 0.019 4.341 4.320 0.003 0.000 0.196 363 K C 0.547 177.258 176.600 0.186 0.000 1.023 363 K CA -0.196 56.178 56.287 0.146 0.000 1.103 363 K CB 0.207 32.769 32.500 0.104 0.000 0.848 363 K HN 0.221 nan 8.250 nan 0.000 0.528 364 H N 1.575 120.758 119.070 0.189 0.000 2.764 364 H HA 0.039 4.597 4.556 0.003 0.000 0.341 364 H C -2.002 173.469 175.328 0.239 0.000 1.072 364 H CA -1.527 54.663 56.048 0.236 0.000 1.444 364 H CB 1.554 31.545 29.762 0.382 0.000 1.458 364 H HN -0.174 nan 8.280 nan 0.000 0.572 365 P HA -0.233 nan 4.420 nan 0.000 0.218 365 P C 1.341 178.831 177.300 0.316 0.000 1.152 365 P CA 1.347 64.504 63.100 0.095 0.000 0.857 365 P CB -0.166 31.517 31.700 -0.030 0.000 0.787 366 F N -0.623 119.642 119.950 0.524 0.000 2.113 366 F HA -0.103 4.426 4.527 0.004 0.000 0.297 366 F C 2.115 178.040 175.800 0.208 0.000 1.103 366 F CA 1.320 59.529 58.000 0.348 0.000 1.248 366 F CB -0.660 38.503 39.000 0.273 0.000 0.999 366 F HN -0.223 nan 8.300 nan 0.000 0.475 367 I N -0.642 120.044 120.570 0.192 0.000 2.315 367 I HA -0.272 3.900 4.170 0.003 0.000 0.248 367 I C 2.056 178.174 176.117 0.002 0.000 1.117 367 I CA 0.396 61.705 61.300 0.014 0.000 1.404 367 I CB -0.296 37.787 38.000 0.138 0.000 1.071 367 I HN 0.135 nan 8.210 nan 0.000 0.419 368 L N -0.140 121.119 121.223 0.059 0.000 2.012 368 L HA -0.236 4.106 4.340 0.003 0.000 0.210 368 L C 2.491 179.310 176.870 -0.086 0.000 1.073 368 L CA 1.981 56.824 54.840 0.005 0.000 0.748 368 L CB -0.970 41.107 42.059 0.031 0.000 0.891 368 L HN 0.235 nan 8.230 nan 0.000 0.431 369 M N -2.469 117.052 119.600 -0.131 0.000 2.143 369 M HA -0.302 4.180 4.480 0.003 0.000 0.258 369 M C 2.044 177.989 176.300 -0.591 0.000 1.071 369 M CA 1.985 57.085 55.300 -0.333 0.000 1.088 369 M CB -0.372 32.009 32.600 -0.366 0.000 1.360 369 M HN 0.199 nan 8.290 nan 0.000 0.404 370 Y N -1.393 118.722 120.300 -0.308 0.000 2.522 370 Y HA -0.024 4.527 4.550 0.001 0.000 0.277 370 Y C 2.233 178.016 175.900 -0.195 0.000 1.104 370 Y CA 0.650 58.565 58.100 -0.309 0.000 1.260 370 Y CB -0.163 38.004 38.460 -0.488 0.000 1.151 370 Y HN 0.161 nan 8.280 nan 0.000 0.539 371 E N 0.920 121.089 120.200 -0.051 0.000 2.086 371 E HA -0.249 4.103 4.350 0.003 0.000 0.200 371 E C 1.822 178.394 176.600 -0.047 0.000 1.012 371 E CA 2.088 58.467 56.400 -0.035 0.000 0.812 371 E CB 0.071 29.757 29.700 -0.024 0.000 0.743 371 E HN 0.278 nan 8.360 nan 0.000 0.453 372 E N 0.459 120.605 120.200 -0.090 0.000 2.006 372 E HA -0.111 4.241 4.350 0.003 0.000 0.192 372 E C 0.787 177.323 176.600 -0.107 0.000 0.993 372 E CA 0.588 56.930 56.400 -0.096 0.000 0.808 372 E CB -0.448 29.180 29.700 -0.121 0.000 0.764 372 E HN 0.172 nan 8.360 nan 0.000 0.449 373 R N 1.193 121.582 120.500 -0.186 0.000 2.458 373 R HA 0.166 4.507 4.340 0.003 0.000 0.303 373 R C -0.562 175.692 176.300 -0.078 0.000 1.013 373 R CA -0.019 55.968 56.100 -0.188 0.000 1.026 373 R CB 0.321 30.380 30.300 -0.403 0.000 0.948 373 R HN 0.005 nan 8.270 nan 0.000 0.417 374 A N 4.479 127.268 122.820 -0.051 0.000 2.454 374 A HA 0.318 4.640 4.320 0.003 0.000 0.260 374 A C -0.529 177.057 177.584 0.003 0.000 1.106 374 A CA -0.313 51.716 52.037 -0.014 0.000 0.780 374 A CB 0.692 19.685 19.000 -0.012 0.000 1.044 374 A HN 0.506 nan 8.150 nan 0.000 0.498 375 V N 3.399 123.329 119.914 0.026 0.000 2.577 375 V HA 0.220 4.342 4.120 0.003 0.000 0.303 375 V C 0.005 176.125 176.094 0.044 0.000 1.042 375 V CA -0.608 61.714 62.300 0.035 0.000 0.872 375 V CB 1.768 33.617 31.823 0.042 0.000 0.998 375 V HN 0.982 nan 8.190 nan 0.000 0.423 376 E N 2.879 123.111 120.200 0.053 0.000 1.775 376 E HA 0.114 4.466 4.350 0.003 0.000 0.266 376 E C 0.657 177.326 176.600 0.116 0.000 1.191 376 E CA -0.181 56.263 56.400 0.073 0.000 1.048 376 E CB 0.952 30.694 29.700 0.071 0.000 1.081 376 E HN 0.582 nan 8.360 nan 0.000 0.434 377 V N 2.049 122.029 119.914 0.110 0.000 2.407 377 V HA -0.214 3.908 4.120 0.003 0.000 0.245 377 V C 2.217 178.413 176.094 0.171 0.000 1.041 377 V CA 1.860 64.253 62.300 0.155 0.000 1.040 377 V CB -0.374 31.515 31.823 0.109 0.000 0.671 377 V HN 0.668 nan 8.190 nan 0.000 0.455 378 A N -0.512 122.372 122.820 0.108 0.000 1.940 378 A HA -0.275 4.047 4.320 0.003 0.000 0.219 378 A C 2.338 179.973 177.584 0.086 0.000 1.176 378 A CA 2.448 54.532 52.037 0.079 0.000 0.631 378 A CB -1.106 17.924 19.000 0.051 0.000 0.814 378 A HN 0.607 nan 8.150 nan 0.000 0.446 379 C N -2.570 116.791 119.300 0.103 0.000 2.466 379 C HA -0.010 4.452 4.460 0.003 0.000 0.278 379 C C 2.491 177.553 174.990 0.120 0.000 1.288 379 C CA 0.801 59.874 59.018 0.093 0.000 1.722 379 C CB -1.554 26.240 27.740 0.089 0.000 2.017 379 C HN 0.745 nan 8.230 nan 0.000 0.488 380 Y N 1.376 121.726 120.300 0.084 0.000 2.145 380 Y HA -0.174 4.376 4.550 0.001 0.000 0.286 380 Y C 2.412 178.429 175.900 0.194 0.000 1.145 380 Y CA 1.757 59.932 58.100 0.126 0.000 1.148 380 Y CB -0.583 37.952 38.460 0.126 0.000 0.981 380 Y HN 0.081 nan 8.280 nan 0.000 0.507 381 V N -0.919 119.038 119.914 0.072 0.000 2.427 381 V HA -0.299 3.822 4.120 0.003 0.000 0.248 381 V C 2.482 178.601 176.094 0.043 0.000 1.051 381 V CA 1.888 64.228 62.300 0.067 0.000 1.048 381 V CB -0.721 31.142 31.823 0.068 0.000 0.666 381 V HN 0.703 nan 8.190 nan 0.000 0.456 382 C N -0.699 118.608 119.300 0.010 0.000 2.435 382 C HA -0.129 4.333 4.460 0.003 0.000 0.279 382 C C 2.681 177.648 174.990 -0.039 0.000 1.321 382 C CA 1.095 60.109 59.018 -0.008 0.000 1.752 382 C CB -0.918 26.822 27.740 -0.000 0.000 1.959 382 C HN 0.546 nan 8.230 nan 0.000 0.500 383 K N 0.508 120.868 120.400 -0.067 0.000 2.032 383 K HA -0.154 4.167 4.320 0.003 0.000 0.209 383 K C 1.618 178.150 176.600 -0.113 0.000 1.048 383 K CA 1.580 57.818 56.287 -0.082 0.000 0.927 383 K CB -0.157 32.295 32.500 -0.080 0.000 0.712 383 K HN 0.374 nan 8.250 nan 0.000 0.441 384 I N 0.831 121.291 120.570 -0.182 0.000 2.333 384 I HA -0.216 3.956 4.170 0.003 0.000 0.246 384 I C 2.027 178.019 176.117 -0.208 0.000 1.106 384 I CA 0.872 62.038 61.300 -0.223 0.000 1.411 384 I CB -0.127 37.560 38.000 -0.520 0.000 1.082 384 I HN 0.096 nan 8.210 nan 0.000 0.420 385 L N 0.107 121.263 121.223 -0.110 0.000 2.079 385 L HA -0.240 4.102 4.340 0.003 0.000 0.210 385 L C 1.685 178.476 176.870 -0.132 0.000 1.081 385 L CA 1.188 55.961 54.840 -0.111 0.000 0.752 385 L CB -0.592 41.454 42.059 -0.022 0.000 0.896 385 L HN 0.239 nan 8.230 nan 0.000 0.433 386 D N -0.563 119.782 120.400 -0.091 0.000 2.378 386 D HA -0.135 4.507 4.640 0.003 0.000 0.222 386 D C 1.947 178.200 176.300 -0.077 0.000 0.980 386 D CA 0.827 54.784 54.000 -0.071 0.000 0.907 386 D CB 0.184 40.957 40.800 -0.045 0.000 0.899 386 D HN 0.511 nan 8.370 nan 0.000 0.527 387 Q N -1.177 118.556 119.800 -0.112 0.000 2.391 387 Q HA 0.204 4.546 4.340 0.003 0.000 0.243 387 Q C 0.918 176.802 176.000 -0.193 0.000 0.874 387 Q CA -0.201 55.561 55.803 -0.070 0.000 0.950 387 Q CB 0.939 29.708 28.738 0.052 0.000 1.103 387 Q HN 0.208 nan 8.270 nan 0.000 0.544 388 M N 1.767 121.072 119.600 -0.493 0.000 2.043 388 M HA 0.124 4.606 4.480 0.003 0.000 0.272 388 M C -1.978 174.110 176.300 -0.353 0.000 1.279 388 M CA -1.114 53.699 55.300 -0.813 0.000 1.109 388 M CB 0.359 32.485 32.600 -0.789 0.000 1.377 388 M HN -0.035 nan 8.290 nan 0.000 0.469 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.012 63.100 -0.147 0.000 0.800 389 P CB 0.000 31.649 31.700 -0.084 0.000 0.726