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 2yz3_1_B DATA FIRST_RESID 12 DATA SEQUENCE EYPTVSEIPV GEVRLYQIAD GVWSHIATQS FDGAVYPSNG LIVRDGDELL DATA SEQUENCE LIDTAWGAKN TAALLAEIEK QIGLPVTRAV STHFHDDRVG GVDVLRAAGV DATA SEQUENCE ATYASPSTRR LAEVEGNEIP THSLEGLSSS GDAVRFGPVE LFYPGAAHST DATA SEQUENCE DNLVVYVPSA SVLYGGCAIY ELSRTSAGNV ADADLAEWPT SIERIQQHYP DATA SEQUENCE EAQFVIPGHG LPGGLDLLKH TTNVV 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.749 176.600 0.248 0.000 1.382 12 E CA 0.000 56.543 56.400 0.238 0.000 0.976 12 E CB 0.000 29.784 29.700 0.140 0.000 0.812 13 Y N 4.021 124.330 120.300 0.015 0.000 2.729 13 Y HA 0.034 4.584 4.550 -0.000 0.000 0.331 13 Y C -1.735 174.133 175.900 -0.054 0.000 1.208 13 Y CA -0.634 57.342 58.100 -0.207 0.000 1.521 13 Y CB 0.440 38.664 38.460 -0.393 0.000 1.233 13 Y HN 0.168 nan 8.280 nan 0.000 0.539 14 P HA 0.015 nan 4.420 nan 0.000 0.264 14 P C -0.543 176.732 177.300 -0.042 0.000 1.193 14 P CA -0.050 62.963 63.100 -0.145 0.000 0.763 14 P CB 0.739 32.327 31.700 -0.186 0.000 0.810 15 T N -1.159 113.410 114.554 0.025 0.000 2.936 15 T HA 0.160 4.510 4.350 -0.000 0.000 0.282 15 T C 1.162 175.892 174.700 0.049 0.000 1.003 15 T CA -0.730 61.408 62.100 0.064 0.000 1.005 15 T CB 1.131 70.035 68.868 0.061 0.000 1.097 15 T HN 0.113 nan 8.240 nan 0.000 0.532 16 V N 1.411 121.362 119.914 0.061 0.000 2.282 16 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 16 V C 2.723 178.827 176.094 0.016 0.000 1.057 16 V CA 3.050 65.378 62.300 0.046 0.000 1.032 16 V CB -1.040 30.805 31.823 0.037 0.000 0.645 16 V HN 1.134 nan 8.190 nan 0.000 0.447 17 S N -1.298 114.407 115.700 0.009 0.000 2.555 17 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 17 S C 1.505 176.106 174.600 0.002 0.000 0.978 17 S CA 1.260 59.459 58.200 -0.001 0.000 0.934 17 S CB -0.398 62.800 63.200 -0.003 0.000 0.766 17 S HN 0.821 nan 8.310 nan 0.000 0.533 18 E N 0.284 120.489 120.200 0.009 0.000 2.452 18 E HA 0.291 4.641 4.350 -0.000 0.000 0.197 18 E C -0.255 176.348 176.600 0.005 0.000 1.022 18 E CA 0.171 56.575 56.400 0.007 0.000 0.890 18 E CB 0.286 29.992 29.700 0.009 0.000 0.918 18 E HN 0.613 nan 8.360 nan 0.000 0.496 19 I N 2.602 123.176 120.570 0.008 0.000 2.405 19 I HA 0.261 4.431 4.170 -0.000 0.000 0.280 19 I C -2.513 173.607 176.117 0.005 0.000 1.027 19 I CA -2.489 58.817 61.300 0.009 0.000 1.161 19 I CB 1.163 39.176 38.000 0.021 0.000 1.300 19 I HN -0.297 nan 8.210 nan 0.000 0.463 20 P HA 0.012 nan 4.420 nan 0.000 0.267 20 P C -0.132 177.161 177.300 -0.012 0.000 1.200 20 P CA -0.206 62.888 63.100 -0.010 0.000 0.772 20 P CB 0.536 32.230 31.700 -0.010 0.000 0.855 21 V N 2.805 122.704 119.914 -0.025 0.000 2.540 21 V HA 0.280 4.400 4.120 -0.000 0.000 0.297 21 V C 1.613 177.691 176.094 -0.026 0.000 1.024 21 V CA 2.039 64.317 62.300 -0.036 0.000 1.105 21 V CB -0.403 31.382 31.823 -0.062 0.000 0.938 21 V HN 1.054 nan 8.190 nan 0.000 0.482 22 G N 3.929 112.719 108.800 -0.016 0.000 2.253 22 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.209 22 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.209 22 G C 0.022 174.922 174.900 -0.000 0.000 0.997 22 G CA -0.087 45.007 45.100 -0.010 0.000 0.640 22 G HN 0.607 nan 8.290 nan 0.000 0.496 23 E N -0.363 119.840 120.200 0.005 0.000 2.222 23 E HA 0.682 5.032 4.350 -0.000 0.000 0.267 23 E C -0.771 175.843 176.600 0.024 0.000 0.963 23 E CA -0.779 55.626 56.400 0.008 0.000 0.837 23 E CB 2.800 32.502 29.700 0.004 0.000 1.183 23 E HN 0.122 nan 8.360 nan 0.000 0.403 24 V N 2.155 122.082 119.914 0.021 0.000 2.841 24 V HA 0.449 4.569 4.120 -0.000 0.000 0.310 24 V C -0.528 175.583 176.094 0.028 0.000 1.090 24 V CA -0.969 61.355 62.300 0.040 0.000 0.930 24 V CB 1.963 33.806 31.823 0.033 0.000 1.014 24 V HN 0.558 nan 8.190 nan 0.000 0.425 25 R N 3.464 123.988 120.500 0.041 0.000 2.778 25 R HA 0.748 5.088 4.340 -0.000 0.000 0.277 25 R C -1.361 174.976 176.300 0.061 0.000 0.977 25 R CA -0.737 55.379 56.100 0.027 0.000 0.950 25 R CB 2.255 32.552 30.300 -0.006 0.000 1.165 25 R HN 0.564 nan 8.270 nan 0.000 0.474 26 L N 1.877 123.142 121.223 0.069 0.000 2.346 26 L HA 0.500 4.840 4.340 -0.000 0.000 0.276 26 L C -0.983 176.017 176.870 0.216 0.000 1.006 26 L CA -1.071 53.846 54.840 0.129 0.000 0.817 26 L CB 1.543 43.613 42.059 0.019 0.000 1.272 26 L HN 0.524 nan 8.230 nan 0.000 0.421 27 Y N 2.064 122.455 120.300 0.152 0.000 2.361 27 Y HA 0.324 4.874 4.550 -0.000 0.000 0.337 27 Y C -0.140 175.897 175.900 0.230 0.000 0.965 27 Y CA -0.783 57.400 58.100 0.138 0.000 1.091 27 Y CB 1.896 40.370 38.460 0.024 0.000 1.182 27 Y HN 0.563 nan 8.280 nan 0.000 0.450 28 Q N 5.744 125.369 119.800 -0.291 0.000 2.296 28 Q HA 0.233 4.573 4.340 -0.000 0.000 0.263 28 Q C -0.167 175.541 176.000 -0.486 0.000 1.026 28 Q CA 0.156 55.715 55.803 -0.407 0.000 0.912 28 Q CB 0.469 28.961 28.738 -0.409 0.000 1.198 28 Q HN 0.854 nan 8.270 nan 0.000 0.407 29 I N 2.172 122.538 120.570 -0.340 0.000 2.556 29 I HA 0.292 4.462 4.170 -0.000 0.000 0.251 29 I C 0.741 176.494 176.117 -0.607 0.000 1.105 29 I CA 0.966 62.060 61.300 -0.342 0.000 1.436 29 I CB -1.108 36.726 38.000 -0.276 0.000 1.139 29 I HN 0.686 nan 8.210 nan 0.000 0.438 30 A N -0.280 122.195 122.820 -0.575 0.000 2.515 30 A HA 0.398 4.718 4.320 -0.000 0.000 0.299 30 A C -1.324 175.968 177.584 -0.487 0.000 1.179 30 A CA -0.632 51.111 52.037 -0.490 0.000 0.656 30 A CB 0.424 19.144 19.000 -0.467 0.000 1.306 30 A HN 0.077 nan 8.150 nan 0.000 0.459 31 D N 0.832 121.023 120.400 -0.349 0.000 2.472 31 D HA 0.382 5.022 4.640 -0.000 0.000 0.248 31 D C 1.272 177.329 176.300 -0.405 0.000 1.174 31 D CA 2.186 55.981 54.000 -0.340 0.000 0.883 31 D CB 0.461 41.146 40.800 -0.191 0.000 1.149 31 D HN 1.624 nan 8.370 nan 0.000 0.488 32 G N 1.586 110.026 108.800 -0.599 0.000 2.168 32 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.257 32 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.257 32 G C 0.052 174.624 174.900 -0.546 0.000 0.997 32 G CA 0.235 45.023 45.100 -0.521 0.000 0.708 32 G HN 0.499 nan 8.290 nan 0.000 0.520 33 V N 0.433 119.834 119.914 -0.855 0.000 2.612 33 V HA 0.712 4.831 4.120 -0.000 0.000 0.301 33 V C -0.245 175.591 176.094 -0.431 0.000 1.059 33 V CA -1.097 60.964 62.300 -0.399 0.000 0.886 33 V CB 1.490 33.145 31.823 -0.280 0.000 1.007 33 V HN 0.331 nan 8.190 nan 0.000 0.426 34 W N 1.787 123.075 121.300 -0.019 0.000 2.962 34 W HA 0.677 5.337 4.660 -0.000 0.000 0.341 34 W C 0.082 176.652 176.519 0.085 0.000 1.155 34 W CA -0.746 56.618 57.345 0.032 0.000 1.165 34 W CB 2.479 31.958 29.460 0.032 0.000 1.435 34 W HN 0.576 nan 8.180 nan 0.000 0.546 35 S N 0.209 116.155 115.700 0.410 0.000 2.578 35 S HA 0.633 5.103 4.470 -0.000 0.000 0.301 35 S C -0.984 173.783 174.600 0.278 0.000 1.091 35 S CA -0.598 57.774 58.200 0.286 0.000 1.032 35 S CB 1.666 65.075 63.200 0.348 0.000 1.064 35 S HN 0.487 nan 8.310 nan 0.000 0.508 36 H N -0.516 118.655 119.070 0.167 0.000 2.524 36 H HA 0.801 5.357 4.556 -0.000 0.000 0.353 36 H C -1.316 174.075 175.328 0.104 0.000 1.136 36 H CA -1.109 55.001 56.048 0.103 0.000 1.193 36 H CB 0.674 30.467 29.762 0.052 0.000 1.558 36 H HN 0.503 nan 8.280 nan 0.000 0.515 37 I N 2.104 122.770 120.570 0.159 0.000 2.465 37 I HA 0.711 4.881 4.170 -0.000 0.000 0.291 37 I C -0.228 175.978 176.117 0.148 0.000 1.014 37 I CA -0.551 60.815 61.300 0.109 0.000 1.093 37 I CB 1.756 39.747 38.000 -0.016 0.000 1.267 37 I HN 0.987 nan 8.210 nan 0.000 0.431 38 A N 3.182 126.118 122.820 0.194 0.000 2.530 38 A HA 1.006 5.325 4.320 -0.000 0.000 0.288 38 A C -0.614 177.095 177.584 0.208 0.000 1.172 38 A CA -0.506 51.643 52.037 0.188 0.000 0.733 38 A CB 1.721 20.859 19.000 0.230 0.000 1.320 38 A HN 0.689 nan 8.150 nan 0.000 0.419 39 T N -1.531 113.104 114.554 0.134 0.000 2.906 39 T HA 0.749 5.099 4.350 -0.000 0.000 0.295 39 T C -0.824 173.820 174.700 -0.094 0.000 1.061 39 T CA -0.647 61.503 62.100 0.083 0.000 1.000 39 T CB 1.857 70.749 68.868 0.039 0.000 1.103 39 T HN 0.982 nan 8.240 nan 0.000 0.486 40 Q N 0.784 120.407 119.800 -0.294 0.000 2.527 40 Q HA 0.548 4.888 4.340 -0.000 0.000 0.280 40 Q C -1.226 174.470 176.000 -0.506 0.000 0.977 40 Q CA -0.500 54.924 55.803 -0.631 0.000 0.837 40 Q CB 2.183 30.022 28.738 -1.499 0.000 1.454 40 Q HN 1.049 nan 8.270 nan 0.000 0.387 41 S N 1.500 117.001 115.700 -0.332 0.000 2.562 41 S HA 0.778 5.248 4.470 -0.000 0.000 0.275 41 S C -0.690 173.933 174.600 0.039 0.000 1.281 41 S CA -0.491 57.650 58.200 -0.098 0.000 1.045 41 S CB 0.556 63.713 63.200 -0.072 0.000 0.962 41 S HN 0.538 nan 8.310 nan 0.000 0.503 42 F N 2.077 122.089 119.950 0.103 0.000 2.617 42 F HA 0.341 4.868 4.527 -0.000 0.000 0.325 42 F C -0.315 175.606 175.800 0.201 0.000 1.179 42 F CA -0.463 57.657 58.000 0.199 0.000 0.965 42 F CB 1.283 40.488 39.000 0.342 0.000 1.232 42 F HN 0.820 nan 8.300 nan 0.000 0.461 43 D N 4.980 125.153 120.400 -0.378 0.000 2.802 43 D HA -0.159 4.480 4.640 -0.000 0.000 0.229 43 D C 1.080 177.341 176.300 -0.065 0.000 1.203 43 D CA 2.163 55.988 54.000 -0.292 0.000 0.712 43 D CB -0.830 39.692 40.800 -0.462 0.000 0.973 43 D HN 1.391 nan 8.370 nan 0.000 0.407 44 G N -1.010 107.772 108.800 -0.031 0.000 2.234 44 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.260 44 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.260 44 G C 0.432 175.330 174.900 -0.003 0.000 0.987 44 G CA 0.769 45.862 45.100 -0.012 0.000 0.625 44 G HN 1.528 nan 8.290 nan 0.000 0.532 45 A N -0.734 122.109 122.820 0.039 0.000 2.413 45 A HA 0.840 5.160 4.320 -0.000 0.000 0.307 45 A C -0.331 177.158 177.584 -0.159 0.000 1.087 45 A CA -0.107 51.875 52.037 -0.092 0.000 0.750 45 A CB 2.188 21.085 19.000 -0.172 0.000 1.296 45 A HN 1.128 nan 8.150 nan 0.000 0.423 46 V N 1.921 121.673 119.914 -0.271 0.000 2.465 46 V HA 0.426 4.546 4.120 -0.000 0.000 0.279 46 V C -0.946 174.937 176.094 -0.352 0.000 1.045 46 V CA 0.115 62.289 62.300 -0.210 0.000 0.938 46 V CB 0.399 32.143 31.823 -0.132 0.000 0.986 46 V HN 0.756 nan 8.190 nan 0.000 0.467 47 Y N 5.571 125.904 120.300 0.055 0.000 2.536 47 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 47 Y C -2.250 173.793 175.900 0.239 0.000 1.000 47 Y CA -2.622 55.574 58.100 0.160 0.000 1.051 47 Y CB 2.362 40.971 38.460 0.249 0.000 1.259 47 Y HN 0.413 nan 8.280 nan 0.000 0.468 48 P HA 0.294 nan 4.420 nan 0.000 0.282 48 P C -0.982 176.635 177.300 0.529 0.000 1.259 48 P CA -0.499 62.819 63.100 0.364 0.000 0.826 48 P CB 2.192 34.045 31.700 0.255 0.000 1.064 49 S N 0.573 116.516 115.700 0.406 0.000 2.546 49 S HA 0.425 4.895 4.470 -0.000 0.000 0.272 49 S C -1.044 173.602 174.600 0.076 0.000 1.140 49 S CA -0.704 57.642 58.200 0.243 0.000 0.920 49 S CB 0.454 63.882 63.200 0.380 0.000 1.083 49 S HN 0.415 nan 8.310 nan 0.000 0.476 50 N N 0.954 119.598 118.700 -0.094 0.000 2.430 50 N HA 0.779 5.519 4.740 -0.000 0.000 0.298 50 N C -0.103 175.311 175.510 -0.159 0.000 1.130 50 N CA -0.869 52.139 53.050 -0.069 0.000 0.894 50 N CB 1.752 40.257 38.487 0.031 0.000 1.209 50 N HN 0.663 nan 8.380 nan 0.000 0.503 51 G N -0.080 108.419 108.800 -0.501 0.000 2.766 51 G HA2 0.674 4.634 3.960 -0.000 0.000 0.288 51 G HA3 0.674 4.634 3.960 -0.000 0.000 0.288 51 G C -1.952 172.626 174.900 -0.536 0.000 1.408 51 G CA -0.305 44.354 45.100 -0.735 0.000 0.852 51 G HN 0.353 nan 8.290 nan 0.000 0.487 52 L N -0.593 120.412 121.223 -0.363 0.000 2.354 52 L HA 0.801 5.141 4.340 -0.000 0.000 0.264 52 L C -0.926 175.995 176.870 0.086 0.000 1.008 52 L CA -0.822 53.922 54.840 -0.161 0.000 0.819 52 L CB 2.102 43.882 42.059 -0.464 0.000 1.339 52 L HN 0.464 nan 8.230 nan 0.000 0.420 53 I N 3.666 124.345 120.570 0.182 0.000 2.499 53 I HA 0.553 4.723 4.170 -0.000 0.000 0.288 53 I C -1.266 175.027 176.117 0.294 0.000 1.048 53 I CA -0.811 60.614 61.300 0.209 0.000 1.062 53 I CB 2.049 40.158 38.000 0.183 0.000 1.238 53 I HN 0.147 nan 8.210 nan 0.000 0.426 54 V N 5.568 125.604 119.914 0.203 0.000 2.577 54 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 54 V C 0.103 176.312 176.094 0.191 0.000 1.042 54 V CA -0.811 61.600 62.300 0.185 0.000 0.872 54 V CB 2.007 33.876 31.823 0.076 0.000 0.998 54 V HN 0.720 nan 8.190 nan 0.000 0.423 55 R N 2.428 123.070 120.500 0.236 0.000 2.522 55 R HA 0.138 4.477 4.340 -0.000 0.000 0.284 55 R C -0.693 175.656 176.300 0.082 0.000 1.032 55 R CA 0.167 56.376 56.100 0.181 0.000 1.049 55 R CB 0.339 30.747 30.300 0.180 0.000 0.956 55 R HN 0.807 nan 8.270 nan 0.000 0.422 56 D N 3.967 124.401 120.400 0.056 0.000 2.434 56 D HA 0.273 4.913 4.640 -0.000 0.000 0.275 56 D C 0.650 176.954 176.300 0.007 0.000 1.172 56 D CA 0.693 54.704 54.000 0.018 0.000 0.916 56 D CB 0.684 41.486 40.800 0.003 0.000 1.041 56 D HN 0.786 nan 8.370 nan 0.000 0.501 57 G N 3.982 112.788 108.800 0.009 0.000 2.574 57 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.301 57 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.301 57 G C 0.624 175.532 174.900 0.013 0.000 1.166 57 G CA 0.591 45.693 45.100 0.004 0.000 0.971 57 G HN 0.563 nan 8.290 nan 0.000 0.542 58 D N 1.874 122.278 120.400 0.006 0.000 2.368 58 D HA 0.290 4.930 4.640 -0.000 0.000 0.218 58 D C 0.741 177.045 176.300 0.006 0.000 1.112 58 D CA 0.797 54.802 54.000 0.008 0.000 0.834 58 D CB 0.425 41.226 40.800 0.002 0.000 0.953 58 D HN 0.714 nan 8.370 nan 0.000 0.505 59 E N -0.304 119.900 120.200 0.007 0.000 2.428 59 E HA 0.679 5.029 4.350 -0.000 0.000 0.259 59 E C -0.719 175.890 176.600 0.015 0.000 0.930 59 E CA -0.983 55.419 56.400 0.004 0.000 0.823 59 E CB 2.179 31.878 29.700 -0.001 0.000 1.403 59 E HN -0.060 nan 8.360 nan 0.000 0.415 60 L N 1.527 122.756 121.223 0.009 0.000 2.381 60 L HA 0.478 4.818 4.340 -0.000 0.000 0.268 60 L C -1.350 175.540 176.870 0.035 0.000 0.997 60 L CA -1.050 53.802 54.840 0.020 0.000 0.818 60 L CB 1.654 43.695 42.059 -0.031 0.000 1.310 60 L HN 0.301 nan 8.230 nan 0.000 0.416 61 L N 3.488 124.747 121.223 0.059 0.000 2.296 61 L HA 0.587 4.927 4.340 -0.000 0.000 0.286 61 L C -1.058 175.853 176.870 0.069 0.000 1.023 61 L CA -0.272 54.617 54.840 0.082 0.000 0.812 61 L CB 1.576 43.699 42.059 0.105 0.000 1.223 61 L HN 0.477 nan 8.230 nan 0.000 0.421 62 L N 6.148 127.410 121.223 0.065 0.000 2.307 62 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 62 L C -1.022 175.869 176.870 0.034 0.000 1.023 62 L CA -0.174 54.693 54.840 0.045 0.000 0.810 62 L CB 1.286 43.355 42.059 0.017 0.000 1.231 62 L HN 0.460 nan 8.230 nan 0.000 0.423 63 I N 5.126 125.695 120.570 -0.001 0.000 2.359 63 I HA 0.405 4.575 4.170 -0.000 0.000 0.284 63 I C -0.692 175.414 176.117 -0.018 0.000 1.018 63 I CA -0.293 60.947 61.300 -0.101 0.000 1.173 63 I CB 0.377 38.150 38.000 -0.378 0.000 1.326 63 I HN 0.651 nan 8.210 nan 0.000 0.462 64 D N 2.390 122.811 120.400 0.035 0.000 10.770 64 D HA -0.128 4.512 4.640 -0.000 0.000 0.340 64 D C 0.324 176.723 176.300 0.165 0.000 3.132 64 D CA 0.598 54.646 54.000 0.081 0.000 2.696 64 D CB 0.221 41.060 40.800 0.066 0.000 1.209 64 D HN 0.686 nan 8.370 nan 0.000 0.941 65 T N -2.345 112.277 114.554 0.114 0.000 2.771 65 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 65 T C 0.945 175.787 174.700 0.238 0.000 1.005 65 T CA -0.026 62.143 62.100 0.116 0.000 0.944 65 T CB 1.201 70.122 68.868 0.089 0.000 1.147 65 T HN 0.661 nan 8.240 nan 0.000 0.534 66 A N -0.314 122.621 122.820 0.191 0.000 2.797 66 A HA 0.381 4.700 4.320 -0.000 0.000 0.287 66 A C 0.301 178.095 177.584 0.351 0.000 1.369 66 A CA -0.631 51.574 52.037 0.280 0.000 0.968 66 A CB -1.475 17.621 19.000 0.159 0.000 1.069 66 A HN 0.882 nan 8.150 nan 0.000 0.571 67 W N -0.956 120.398 121.300 0.089 0.000 5.820 67 W HA -0.066 4.594 4.660 -0.000 0.000 0.415 67 W C 0.313 176.872 176.519 0.066 0.000 1.627 67 W CA 1.498 58.889 57.345 0.077 0.000 0.991 67 W CB -1.406 28.113 29.460 0.098 0.000 2.842 67 W HN 1.729 nan 8.180 nan 0.000 1.416 68 G N -0.534 108.437 108.800 0.286 0.000 2.335 68 G HA2 0.501 4.461 3.960 -0.000 0.000 0.592 68 G HA3 0.501 4.461 3.960 -0.000 0.000 0.592 68 G C 0.298 175.255 174.900 0.096 0.000 1.442 68 G CA 0.290 45.483 45.100 0.155 0.000 0.976 68 G HN 1.161 nan 8.290 nan 0.000 0.652 69 A N 0.520 123.379 122.820 0.064 0.000 1.873 69 A HA 0.089 4.408 4.320 -0.000 0.000 0.215 69 A C 2.196 179.796 177.584 0.025 0.000 1.186 69 A CA 2.365 54.426 52.037 0.040 0.000 0.616 69 A CB -0.360 18.659 19.000 0.031 0.000 0.823 69 A HN 0.853 nan 8.150 nan 0.000 0.442 70 K N -0.102 120.310 120.400 0.019 0.000 2.057 70 K HA -0.139 4.180 4.320 -0.000 0.000 0.206 70 K C 1.839 178.446 176.600 0.011 0.000 1.050 70 K CA 1.548 57.840 56.287 0.008 0.000 0.935 70 K CB -0.329 32.170 32.500 -0.001 0.000 0.715 70 K HN 0.645 nan 8.250 nan 0.000 0.439 71 N N -0.504 118.210 118.700 0.024 0.000 2.069 71 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 71 N C 1.516 177.042 175.510 0.026 0.000 1.031 71 N CA 1.756 54.828 53.050 0.036 0.000 0.852 71 N CB -0.100 38.433 38.487 0.077 0.000 1.018 71 N HN 0.174 nan 8.380 nan 0.000 0.423 72 T N 0.620 115.192 114.554 0.030 0.000 2.833 72 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 72 T C 1.964 176.648 174.700 -0.026 0.000 1.054 72 T CA 1.052 63.150 62.100 -0.004 0.000 1.135 72 T CB -0.182 68.695 68.868 0.015 0.000 0.869 72 T HN 0.326 nan 8.240 nan 0.000 0.466 73 A N 1.318 124.131 122.820 -0.012 0.000 1.897 73 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 73 A C 2.633 180.200 177.584 -0.028 0.000 1.181 73 A CA 1.542 53.568 52.037 -0.019 0.000 0.620 73 A CB -0.984 18.009 19.000 -0.010 0.000 0.821 73 A HN 0.488 nan 8.150 nan 0.000 0.443 74 A N -0.425 122.382 122.820 -0.022 0.000 1.972 74 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 74 A C 2.100 179.658 177.584 -0.044 0.000 1.169 74 A CA 1.649 53.671 52.037 -0.025 0.000 0.635 74 A CB -0.576 18.417 19.000 -0.011 0.000 0.810 74 A HN 0.679 nan 8.150 nan 0.000 0.446 75 L N -0.045 121.142 121.223 -0.059 0.000 1.989 75 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 75 L C 2.287 179.084 176.870 -0.121 0.000 1.071 75 L CA 1.875 56.648 54.840 -0.112 0.000 0.749 75 L CB -0.647 41.300 42.059 -0.188 0.000 0.890 75 L HN 0.399 nan 8.230 nan 0.000 0.431 76 L N -0.447 120.716 121.223 -0.101 0.000 2.042 76 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 76 L C 2.702 179.523 176.870 -0.081 0.000 1.076 76 L CA 1.340 56.126 54.840 -0.090 0.000 0.749 76 L CB -1.040 40.981 42.059 -0.063 0.000 0.893 76 L HN 0.436 nan 8.230 nan 0.000 0.432 77 A N -0.229 122.552 122.820 -0.063 0.000 1.902 77 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 77 A C 2.198 179.742 177.584 -0.066 0.000 1.181 77 A CA 1.951 53.955 52.037 -0.055 0.000 0.623 77 A CB -0.466 18.510 19.000 -0.040 0.000 0.818 77 A HN 0.375 nan 8.150 nan 0.000 0.443 78 E N 0.163 120.319 120.200 -0.073 0.000 2.072 78 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 78 E C 1.719 178.246 176.600 -0.122 0.000 0.985 78 E CA 1.241 57.592 56.400 -0.081 0.000 0.801 78 E CB -0.364 29.294 29.700 -0.069 0.000 0.750 78 E HN 0.648 nan 8.360 nan 0.000 0.452 79 I N 0.407 120.885 120.570 -0.152 0.000 2.179 79 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 79 I C 2.351 178.362 176.117 -0.177 0.000 1.088 79 I CA 1.524 62.696 61.300 -0.213 0.000 1.357 79 I CB -0.269 37.603 38.000 -0.214 0.000 1.051 79 I HN 0.158 nan 8.210 nan 0.000 0.409 80 E N 1.504 121.630 120.200 -0.123 0.000 2.153 80 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 80 E C 2.062 178.613 176.600 -0.082 0.000 0.988 80 E CA 1.551 57.895 56.400 -0.093 0.000 0.811 80 E CB -0.136 29.523 29.700 -0.067 0.000 0.746 80 E HN 0.306 nan 8.360 nan 0.000 0.466 81 K N -0.498 119.854 120.400 -0.080 0.000 2.116 81 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 81 K C 2.060 178.620 176.600 -0.067 0.000 1.052 81 K CA 1.236 57.485 56.287 -0.062 0.000 0.952 81 K CB 0.063 32.532 32.500 -0.052 0.000 0.729 81 K HN 0.168 nan 8.250 nan 0.000 0.446 82 Q N -0.575 119.165 119.800 -0.099 0.000 2.373 82 Q HA 0.129 4.469 4.340 -0.000 0.000 0.210 82 Q C 1.781 177.708 176.000 -0.123 0.000 0.913 82 Q CA 0.630 56.373 55.803 -0.100 0.000 0.911 82 Q CB 0.615 29.281 28.738 -0.120 0.000 1.040 82 Q HN 0.333 nan 8.270 nan 0.000 0.521 83 I N -1.814 118.639 120.570 -0.195 0.000 3.718 83 I HA 0.186 4.356 4.170 -0.000 0.000 0.297 83 I C 1.157 177.204 176.117 -0.117 0.000 1.220 83 I CA 0.524 61.699 61.300 -0.208 0.000 1.381 83 I CB 0.590 38.304 38.000 -0.476 0.000 1.238 83 I HN 0.231 nan 8.210 nan 0.000 0.448 84 G N 2.349 111.081 108.800 -0.114 0.000 2.168 84 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 84 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 84 G C -0.238 174.626 174.900 -0.059 0.000 0.997 84 G CA 0.041 45.098 45.100 -0.071 0.000 0.708 84 G HN 0.147 nan 8.290 nan 0.000 0.520 85 L N 1.312 122.489 121.223 -0.078 0.000 2.334 85 L HA 0.681 5.021 4.340 -0.000 0.000 0.273 85 L C -1.697 175.137 176.870 -0.059 0.000 1.013 85 L CA -2.568 52.241 54.840 -0.052 0.000 0.816 85 L CB 1.695 43.732 42.059 -0.038 0.000 1.278 85 L HN -0.036 nan 8.230 nan 0.000 0.431 86 P HA 0.144 nan 4.420 nan 0.000 0.279 86 P C -0.861 176.424 177.300 -0.026 0.000 1.239 86 P CA -0.280 62.801 63.100 -0.031 0.000 0.789 86 P CB 1.169 32.859 31.700 -0.017 0.000 0.933 87 V N 3.818 123.716 119.914 -0.027 0.000 2.408 87 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 87 V C 1.760 177.865 176.094 0.019 0.000 1.047 87 V CA 0.517 62.811 62.300 -0.010 0.000 0.937 87 V CB 0.350 32.158 31.823 -0.025 0.000 0.999 87 V HN 0.783 nan 8.190 nan 0.000 0.472 88 T N 2.307 116.885 114.554 0.039 0.000 2.990 88 T HA 0.329 4.679 4.350 -0.000 0.000 0.250 88 T C 0.690 175.463 174.700 0.121 0.000 1.041 88 T CA -0.072 62.065 62.100 0.061 0.000 1.010 88 T CB 0.404 69.296 68.868 0.040 0.000 1.003 88 T HN 0.510 nan 8.240 nan 0.000 0.499 89 R N 0.101 120.685 120.500 0.140 0.000 2.740 89 R HA 0.810 5.149 4.340 -0.000 0.000 0.273 89 R C -1.735 174.695 176.300 0.217 0.000 0.998 89 R CA -0.828 55.423 56.100 0.252 0.000 0.900 89 R CB 2.382 32.848 30.300 0.275 0.000 1.223 89 R HN 0.278 nan 8.270 nan 0.000 0.466 90 A N 1.333 124.319 122.820 0.276 0.000 2.486 90 A HA 0.693 5.013 4.320 -0.000 0.000 0.300 90 A C -1.381 176.302 177.584 0.165 0.000 1.048 90 A CA -0.622 51.517 52.037 0.169 0.000 0.696 90 A CB 1.974 21.046 19.000 0.120 0.000 1.278 90 A HN 0.315 nan 8.150 nan 0.000 0.405 91 V N 1.326 121.266 119.914 0.043 0.000 2.588 91 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 91 V C 0.058 176.150 176.094 -0.002 0.000 1.042 91 V CA -0.520 61.762 62.300 -0.029 0.000 0.877 91 V CB 2.017 33.724 31.823 -0.194 0.000 0.996 91 V HN 0.876 nan 8.190 nan 0.000 0.425 92 S N 1.966 117.673 115.700 0.012 0.000 2.457 92 S HA 0.281 4.751 4.470 -0.000 0.000 0.289 92 S C 1.171 175.785 174.600 0.023 0.000 1.163 92 S CA -0.055 58.150 58.200 0.008 0.000 1.078 92 S CB 1.520 64.721 63.200 0.002 0.000 0.987 92 S HN 1.001 nan 8.310 nan 0.000 0.482 93 T N -0.602 113.983 114.554 0.052 0.000 3.067 93 T HA 0.051 4.401 4.350 -0.000 0.000 0.261 93 T C 0.522 175.336 174.700 0.191 0.000 1.110 93 T CA 0.476 62.656 62.100 0.134 0.000 1.113 93 T CB -0.373 68.640 68.868 0.242 0.000 0.917 93 T HN 0.868 nan 8.240 nan 0.000 0.499 94 H N -1.138 117.949 119.070 0.027 0.000 2.917 94 H HA 0.219 4.775 4.556 -0.000 0.000 0.299 94 H C -0.125 175.232 175.328 0.048 0.000 1.418 94 H CA -0.729 55.337 56.048 0.029 0.000 1.138 94 H CB 0.022 29.766 29.762 -0.031 0.000 1.830 94 H HN 0.053 nan 8.280 nan 0.000 0.514 95 F N 0.182 120.127 119.950 -0.008 0.000 2.748 95 F HA 0.284 4.811 4.527 -0.000 0.000 0.299 95 F C 0.396 176.224 175.800 0.047 0.000 1.154 95 F CA -0.218 57.772 58.000 -0.017 0.000 1.446 95 F CB -0.956 38.060 39.000 0.027 0.000 1.112 95 F HN 0.421 nan 8.300 nan 0.000 0.584 96 H N 0.634 119.325 119.070 -0.632 0.000 2.745 96 H HA -0.028 4.528 4.556 -0.000 0.000 0.373 96 H C 0.684 175.815 175.328 -0.327 0.000 1.226 96 H CA -0.009 55.722 56.048 -0.527 0.000 1.435 96 H CB 0.559 30.103 29.762 -0.363 0.000 1.461 96 H HN 0.027 nan 8.280 nan 0.000 0.616 97 D N 0.402 120.769 120.400 -0.055 0.000 2.221 97 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 97 D C 1.366 177.602 176.300 -0.107 0.000 0.982 97 D CA 1.407 55.425 54.000 0.030 0.000 0.857 97 D CB -0.154 40.807 40.800 0.269 0.000 0.934 97 D HN 0.610 nan 8.370 nan 0.000 0.475 98 D N -0.943 119.098 120.400 -0.597 0.000 2.363 98 D HA -0.085 4.554 4.640 -0.000 0.000 0.226 98 D C 1.430 177.550 176.300 -0.301 0.000 1.020 98 D CA 0.410 53.951 54.000 -0.764 0.000 0.892 98 D CB 0.100 40.107 40.800 -1.321 0.000 0.900 98 D HN 0.139 nan 8.370 nan 0.000 0.531 99 R N 0.092 120.425 120.500 -0.279 0.000 2.225 99 R HA 0.148 4.488 4.340 -0.000 0.000 0.194 99 R C 2.123 178.375 176.300 -0.079 0.000 0.949 99 R CA 0.942 56.916 56.100 -0.210 0.000 1.088 99 R CB -0.055 29.988 30.300 -0.429 0.000 1.106 99 R HN 0.312 nan 8.270 nan 0.000 0.566 100 V N -2.418 117.464 119.914 -0.053 0.000 3.635 100 V HA 0.449 4.569 4.120 -0.000 0.000 0.266 100 V C 0.990 177.116 176.094 0.053 0.000 1.316 100 V CA 0.273 62.580 62.300 0.012 0.000 1.060 100 V CB 0.065 31.905 31.823 0.029 0.000 0.820 100 V HN 0.065 nan 8.190 nan 0.000 0.447 101 G N 0.790 109.640 108.800 0.084 0.000 2.327 101 G HA2 0.450 4.410 3.960 -0.000 0.000 0.278 101 G HA3 0.450 4.410 3.960 -0.000 0.000 0.278 101 G C 1.032 176.002 174.900 0.116 0.000 1.145 101 G CA 0.679 45.859 45.100 0.133 0.000 1.097 101 G HN 1.577 nan 8.290 nan 0.000 0.430 102 G N 0.491 109.338 108.800 0.079 0.000 2.227 102 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.168 102 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.168 102 G C 1.231 176.153 174.900 0.037 0.000 1.006 102 G CA 0.442 45.577 45.100 0.058 0.000 0.684 102 G HN 1.645 nan 8.290 nan 0.000 0.489 103 V N -1.455 118.480 119.914 0.035 0.000 2.626 103 V HA -0.008 4.112 4.120 -0.000 0.000 0.252 103 V C 2.095 178.196 176.094 0.012 0.000 1.067 103 V CA 2.499 64.813 62.300 0.022 0.000 1.081 103 V CB -0.389 31.443 31.823 0.016 0.000 0.686 103 V HN 0.160 nan 8.190 nan 0.000 0.468 104 D N 1.003 121.411 120.400 0.013 0.000 2.117 104 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 104 D C 2.290 178.593 176.300 0.006 0.000 0.987 104 D CA 1.748 55.752 54.000 0.006 0.000 0.829 104 D CB -0.373 40.433 40.800 0.009 0.000 0.961 104 D HN 0.452 nan 8.370 nan 0.000 0.460 105 V N 1.055 120.975 119.914 0.010 0.000 2.343 105 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 105 V C 2.632 178.728 176.094 0.003 0.000 1.051 105 V CA 1.082 63.386 62.300 0.006 0.000 1.036 105 V CB -0.462 31.365 31.823 0.007 0.000 0.654 105 V HN 0.200 nan 8.190 nan 0.000 0.451 106 L N -0.425 120.802 121.223 0.007 0.000 2.012 106 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 106 L C 2.761 179.639 176.870 0.014 0.000 1.073 106 L CA 1.824 56.670 54.840 0.009 0.000 0.748 106 L CB -0.652 41.418 42.059 0.019 0.000 0.891 106 L HN 0.255 nan 8.230 nan 0.000 0.431 107 R N 0.808 121.315 120.500 0.011 0.000 2.083 107 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 107 R C 2.181 178.485 176.300 0.007 0.000 1.137 107 R CA 1.835 57.940 56.100 0.008 0.000 0.951 107 R CB -0.812 29.483 30.300 -0.010 0.000 0.851 107 R HN 0.342 nan 8.270 nan 0.000 0.434 108 A N -0.330 122.492 122.820 0.003 0.000 2.070 108 A HA 0.012 4.332 4.320 -0.000 0.000 0.220 108 A C 2.060 179.645 177.584 0.003 0.000 1.159 108 A CA 1.599 53.637 52.037 0.002 0.000 0.656 108 A CB -0.661 18.339 19.000 0.000 0.000 0.800 108 A HN 0.458 nan 8.150 nan 0.000 0.453 109 A N -2.099 120.723 122.820 0.004 0.000 2.275 109 A HA 0.441 4.761 4.320 -0.000 0.000 0.212 109 A C 1.662 179.251 177.584 0.008 0.000 1.201 109 A CA 1.090 53.127 52.037 0.001 0.000 0.843 109 A CB -0.666 18.331 19.000 -0.005 0.000 0.873 109 A HN 1.796 nan 8.150 nan 0.000 0.492 110 G N -1.571 107.239 108.800 0.016 0.000 2.159 110 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.227 110 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.227 110 G C 0.099 175.025 174.900 0.044 0.000 0.986 110 G CA 0.029 45.145 45.100 0.026 0.000 0.651 110 G HN 0.747 nan 8.290 nan 0.000 0.523 111 V N 1.263 121.205 119.914 0.047 0.000 2.498 111 V HA 0.672 4.792 4.120 -0.000 0.000 0.279 111 V C 0.943 177.103 176.094 0.110 0.000 1.048 111 V CA -0.061 62.285 62.300 0.077 0.000 0.967 111 V CB 1.446 33.307 31.823 0.063 0.000 0.988 111 V HN 1.106 nan 8.190 nan 0.000 0.473 112 A N 4.094 127.022 122.820 0.180 0.000 2.302 112 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 112 A C 0.587 178.340 177.584 0.281 0.000 1.235 112 A CA -0.298 51.880 52.037 0.235 0.000 0.876 112 A CB 0.042 19.226 19.000 0.306 0.000 1.133 112 A HN 0.953 nan 8.150 nan 0.000 0.533 113 T N 0.640 115.258 114.554 0.108 0.000 2.837 113 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 113 T C -0.627 174.043 174.700 -0.050 0.000 0.984 113 T CA -0.271 61.891 62.100 0.103 0.000 1.049 113 T CB 0.510 69.394 68.868 0.027 0.000 0.947 113 T HN 0.394 nan 8.240 nan 0.000 0.472 114 Y N 0.697 121.038 120.300 0.069 0.000 2.598 114 Y HA 0.806 5.356 4.550 -0.000 0.000 0.340 114 Y C 0.271 176.143 175.900 -0.047 0.000 1.038 114 Y CA -1.075 57.037 58.100 0.019 0.000 1.100 114 Y CB 2.300 40.707 38.460 -0.088 0.000 1.281 114 Y HN 1.195 nan 8.280 nan 0.000 0.488 115 A N 0.262 123.151 122.820 0.116 0.000 2.590 115 A HA 0.566 4.886 4.320 -0.000 0.000 0.294 115 A C -0.670 176.926 177.584 0.020 0.000 1.046 115 A CA -0.526 51.534 52.037 0.038 0.000 0.684 115 A CB 0.386 19.401 19.000 0.026 0.000 1.279 115 A HN 0.929 nan 8.150 nan 0.000 0.415 116 S N 0.884 116.574 115.700 -0.016 0.000 2.587 116 S HA 0.425 4.895 4.470 -0.000 0.000 0.260 116 S C -1.769 172.803 174.600 -0.047 0.000 1.353 116 S CA -0.004 58.168 58.200 -0.047 0.000 0.995 116 S CB 0.313 63.446 63.200 -0.112 0.000 0.912 116 S HN 0.381 nan 8.310 nan 0.000 0.568 117 P HA -0.018 nan 4.420 nan 0.000 0.217 117 P C 1.830 179.079 177.300 -0.084 0.000 1.151 117 P CA 1.206 64.272 63.100 -0.058 0.000 0.828 117 P CB -0.145 31.522 31.700 -0.055 0.000 0.788 118 S N -1.433 114.196 115.700 -0.119 0.000 2.370 118 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 118 S C 1.900 176.420 174.600 -0.133 0.000 1.033 118 S CA 2.122 60.234 58.200 -0.147 0.000 1.011 118 S CB -1.278 61.797 63.200 -0.208 0.000 0.852 118 S HN 0.114 nan 8.310 nan 0.000 0.457 119 T N 1.920 116.424 114.554 -0.083 0.000 2.857 119 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 119 T C 1.943 176.639 174.700 -0.007 0.000 1.048 119 T CA 0.855 62.949 62.100 -0.010 0.000 1.139 119 T CB -0.165 68.729 68.868 0.043 0.000 0.874 119 T HN 0.411 nan 8.240 nan 0.000 0.455 120 R N 0.841 121.326 120.500 -0.026 0.000 2.096 120 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 120 R C 2.698 178.972 176.300 -0.042 0.000 1.127 120 R CA 1.073 57.160 56.100 -0.022 0.000 0.968 120 R CB -0.245 30.036 30.300 -0.031 0.000 0.861 120 R HN 0.285 nan 8.270 nan 0.000 0.440 121 R N 1.419 121.873 120.500 -0.077 0.000 2.066 121 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 121 R C 2.115 178.327 176.300 -0.147 0.000 1.131 121 R CA 1.329 57.371 56.100 -0.098 0.000 0.955 121 R CB -0.334 29.902 30.300 -0.106 0.000 0.851 121 R HN 0.194 nan 8.270 nan 0.000 0.432 122 L N 0.855 121.924 121.223 -0.257 0.000 2.201 122 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 122 L C 2.782 179.448 176.870 -0.339 0.000 1.105 122 L CA 1.152 55.678 54.840 -0.523 0.000 0.775 122 L CB -0.415 40.987 42.059 -1.094 0.000 0.913 122 L HN 0.329 nan 8.230 nan 0.000 0.440 123 A N 0.186 122.983 122.820 -0.038 0.000 1.873 123 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 123 A C 2.254 179.902 177.584 0.107 0.000 1.186 123 A CA 1.692 53.846 52.037 0.195 0.000 0.616 123 A CB -0.507 18.595 19.000 0.170 0.000 0.823 123 A HN 0.464 nan 8.150 nan 0.000 0.442 124 E N -0.088 120.131 120.200 0.031 0.000 2.085 124 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 124 E C 1.731 178.343 176.600 0.019 0.000 0.994 124 E CA 1.744 58.155 56.400 0.019 0.000 0.801 124 E CB -0.249 29.446 29.700 -0.008 0.000 0.743 124 E HN 0.257 nan 8.360 nan 0.000 0.453 125 V N 0.875 120.783 119.914 -0.010 0.000 2.343 125 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 125 V C 2.380 178.499 176.094 0.041 0.000 1.051 125 V CA 2.154 64.448 62.300 -0.009 0.000 1.036 125 V CB -0.579 31.208 31.823 -0.060 0.000 0.654 125 V HN 0.346 nan 8.190 nan 0.000 0.451 126 E N 0.310 120.566 120.200 0.095 0.000 2.358 126 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 126 E C 1.517 178.204 176.600 0.145 0.000 1.010 126 E CA 0.906 57.415 56.400 0.182 0.000 0.856 126 E CB -0.044 29.895 29.700 0.398 0.000 0.795 126 E HN 0.545 nan 8.360 nan 0.000 0.504 127 G N 0.244 109.112 108.800 0.112 0.000 2.141 127 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 127 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 127 G C -0.047 174.913 174.900 0.100 0.000 0.982 127 G CA 0.175 45.328 45.100 0.089 0.000 0.662 127 G HN 0.239 nan 8.290 nan 0.000 0.527 128 N N 0.456 119.236 118.700 0.133 0.000 2.413 128 N HA 0.455 5.194 4.740 -0.000 0.000 0.266 128 N C 0.494 176.060 175.510 0.094 0.000 1.238 128 N CA -0.393 52.735 53.050 0.129 0.000 0.972 128 N CB 0.399 38.990 38.487 0.173 0.000 1.210 128 N HN 0.485 nan 8.380 nan 0.000 0.547 129 E N 0.015 120.264 120.200 0.081 0.000 2.404 129 E HA 0.218 4.568 4.350 -0.000 0.000 0.261 129 E C -0.373 176.255 176.600 0.047 0.000 1.074 129 E CA 0.171 56.603 56.400 0.054 0.000 0.917 129 E CB 0.591 30.320 29.700 0.048 0.000 0.965 129 E HN 0.342 nan 8.360 nan 0.000 0.433 130 I N 4.178 124.760 120.570 0.020 0.000 2.382 130 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 130 I C -2.236 173.865 176.117 -0.027 0.000 1.007 130 I CA -2.360 58.942 61.300 0.003 0.000 1.142 130 I CB 1.454 39.448 38.000 -0.010 0.000 1.289 130 I HN 0.244 nan 8.210 nan 0.000 0.453 131 P HA 0.049 nan 4.420 nan 0.000 0.265 131 P C 0.743 177.966 177.300 -0.129 0.000 1.187 131 P CA 0.157 63.225 63.100 -0.053 0.000 0.766 131 P CB 0.667 32.358 31.700 -0.014 0.000 0.820 132 T N 0.736 115.152 114.554 -0.230 0.000 2.674 132 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 132 T C 0.733 175.101 174.700 -0.554 0.000 1.039 132 T CA 1.406 63.252 62.100 -0.423 0.000 1.150 132 T CB -0.495 68.005 68.868 -0.613 0.000 0.864 132 T HN 0.470 nan 8.240 nan 0.000 0.427 133 H N 0.414 119.294 119.070 -0.317 0.000 2.483 133 H HA 0.560 5.116 4.556 -0.000 0.000 0.338 133 H C -0.260 174.996 175.328 -0.119 0.000 1.152 133 H CA -0.402 55.465 56.048 -0.303 0.000 1.264 133 H CB 1.251 30.600 29.762 -0.688 0.000 1.510 133 H HN 0.100 nan 8.280 nan 0.000 0.530 134 S N 1.400 117.161 115.700 0.101 0.000 2.541 134 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 134 S C -0.162 174.533 174.600 0.159 0.000 1.196 134 S CA -0.803 57.451 58.200 0.089 0.000 1.062 134 S CB 0.278 63.505 63.200 0.046 0.000 1.009 134 S HN 0.350 nan 8.310 nan 0.000 0.502 135 L N 4.108 125.396 121.223 0.110 0.000 2.262 135 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 135 L C 0.526 177.427 176.870 0.052 0.000 1.035 135 L CA -0.351 54.549 54.840 0.099 0.000 0.820 135 L CB 1.113 43.186 42.059 0.023 0.000 1.204 135 L HN 0.657 nan 8.230 nan 0.000 0.424 136 E N 1.659 121.901 120.200 0.071 0.000 2.312 136 E HA 0.375 4.725 4.350 -0.000 0.000 0.259 136 E C 0.755 177.379 176.600 0.040 0.000 1.122 136 E CA 0.278 56.704 56.400 0.043 0.000 0.922 136 E CB 1.153 30.884 29.700 0.052 0.000 1.109 136 E HN 0.782 nan 8.360 nan 0.000 0.442 137 G N 0.964 109.779 108.800 0.025 0.000 2.137 137 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 137 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 137 G C 0.308 175.221 174.900 0.022 0.000 1.002 137 G CA 0.268 45.386 45.100 0.031 0.000 0.702 137 G HN 0.400 nan 8.290 nan 0.000 0.515 138 L N 0.140 121.354 121.223 -0.015 0.000 3.439 138 L HA 0.214 4.554 4.340 -0.000 0.000 0.313 138 L C 2.020 178.811 176.870 -0.132 0.000 1.292 138 L CA 0.491 55.308 54.840 -0.038 0.000 1.020 138 L CB 0.531 42.559 42.059 -0.052 0.000 1.424 138 L HN 0.133 nan 8.230 nan 0.000 0.612 139 S N -0.408 115.235 115.700 -0.095 0.000 2.383 139 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 139 S C 0.947 175.527 174.600 -0.032 0.000 1.026 139 S CA 0.752 58.876 58.200 -0.127 0.000 0.981 139 S CB -0.029 63.131 63.200 -0.066 0.000 0.818 139 S HN 0.443 nan 8.310 nan 0.000 0.472 140 S N 1.621 117.367 115.700 0.076 0.000 2.537 140 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 140 S C -0.135 174.564 174.600 0.164 0.000 1.092 140 S CA -0.939 57.343 58.200 0.137 0.000 1.048 140 S CB 1.574 64.798 63.200 0.041 0.000 1.053 140 S HN 0.256 nan 8.310 nan 0.000 0.501 141 S N 1.259 116.965 115.700 0.011 0.000 2.573 141 S HA 0.398 4.868 4.470 -0.000 0.000 0.297 141 S C 1.512 175.950 174.600 -0.270 0.000 1.280 141 S CA 0.311 58.312 58.200 -0.333 0.000 1.061 141 S CB -0.133 62.886 63.200 -0.301 0.000 0.812 141 S HN 1.612 nan 8.310 nan 0.000 0.500 142 G N 1.940 110.440 108.800 -0.500 0.000 2.217 142 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 142 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 142 G C -0.345 174.420 174.900 -0.225 0.000 0.990 142 G CA -0.010 44.897 45.100 -0.321 0.000 0.627 142 G HN 0.672 nan 8.290 nan 0.000 0.522 143 D N 1.379 121.651 120.400 -0.213 0.000 2.414 143 D HA 0.618 5.258 4.640 -0.000 0.000 0.242 143 D C 0.505 176.797 176.300 -0.013 0.000 1.129 143 D CA 1.333 55.300 54.000 -0.055 0.000 0.885 143 D CB 1.386 42.188 40.800 0.002 0.000 1.198 143 D HN 0.978 nan 8.370 nan 0.000 0.437 144 A N 1.256 124.147 122.820 0.119 0.000 2.486 144 A HA 0.679 4.999 4.320 -0.000 0.000 0.300 144 A C -0.885 176.808 177.584 0.183 0.000 1.048 144 A CA -0.697 51.479 52.037 0.232 0.000 0.696 144 A CB 1.501 20.706 19.000 0.340 0.000 1.278 144 A HN 0.388 nan 8.150 nan 0.000 0.405 145 V N -0.861 119.170 119.914 0.195 0.000 2.925 145 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 145 V C -0.538 175.676 176.094 0.201 0.000 1.104 145 V CA -1.099 61.303 62.300 0.170 0.000 0.954 145 V CB 1.634 33.544 31.823 0.145 0.000 1.022 145 V HN 1.001 nan 8.190 nan 0.000 0.427 146 R N 2.091 122.697 120.500 0.177 0.000 2.410 146 R HA 0.659 4.999 4.340 -0.000 0.000 0.288 146 R C -1.321 175.107 176.300 0.213 0.000 1.051 146 R CA -0.966 55.238 56.100 0.174 0.000 1.021 146 R CB 0.925 31.294 30.300 0.115 0.000 1.032 146 R HN 0.849 nan 8.270 nan 0.000 0.481 147 F N 4.627 124.586 119.950 0.015 0.000 3.050 147 F HA 0.402 4.929 4.527 -0.000 0.000 0.382 147 F C 0.516 176.292 175.800 -0.041 0.000 1.246 147 F CA 0.749 58.723 58.000 -0.043 0.000 1.217 147 F CB 0.788 39.745 39.000 -0.071 0.000 1.795 147 F HN 0.799 nan 8.300 nan 0.000 0.622 148 G N 5.010 113.689 108.800 -0.202 0.000 2.531 148 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 148 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 148 G C -1.856 173.031 174.900 -0.022 0.000 1.159 148 G CA -0.012 45.000 45.100 -0.146 0.000 0.969 148 G HN 0.419 nan 8.290 nan 0.000 0.554 149 P HA 0.287 nan 4.420 nan 0.000 0.249 149 P C 0.483 177.808 177.300 0.042 0.000 1.241 149 P CA 1.550 64.662 63.100 0.020 0.000 0.781 149 P CB -0.203 31.504 31.700 0.012 0.000 1.088 150 V N -3.409 116.557 119.914 0.087 0.000 3.141 150 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 150 V C -1.093 175.110 176.094 0.182 0.000 1.157 150 V CA -1.463 60.905 62.300 0.112 0.000 1.041 150 V CB 2.587 34.471 31.823 0.102 0.000 1.071 150 V HN -0.077 nan 8.190 nan 0.000 0.441 151 E N 1.236 121.572 120.200 0.228 0.000 2.210 151 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 151 E C -1.533 175.242 176.600 0.292 0.000 0.883 151 E CA -0.836 55.735 56.400 0.286 0.000 0.761 151 E CB 1.917 31.842 29.700 0.375 0.000 1.156 151 E HN 0.803 nan 8.360 nan 0.000 0.412 152 L N 4.648 126.031 121.223 0.267 0.000 2.307 152 L HA 0.535 4.875 4.340 -0.000 0.000 0.282 152 L C -0.644 176.439 176.870 0.355 0.000 1.051 152 L CA -0.842 54.145 54.840 0.245 0.000 0.804 152 L CB 0.782 42.916 42.059 0.125 0.000 1.197 152 L HN 0.554 nan 8.230 nan 0.000 0.431 153 F N 3.254 123.308 119.950 0.173 0.000 2.557 153 F HA 0.337 4.864 4.527 -0.000 0.000 0.316 153 F C -1.100 174.795 175.800 0.158 0.000 1.141 153 F CA -0.809 57.280 58.000 0.148 0.000 0.922 153 F CB 1.367 40.502 39.000 0.226 0.000 1.194 153 F HN 0.280 nan 8.300 nan 0.000 0.443 154 Y N 9.572 129.560 120.300 -0.520 0.000 2.454 154 Y HA 0.455 5.005 4.550 -0.000 0.000 0.345 154 Y C -2.018 173.417 175.900 -0.774 0.000 0.970 154 Y CA -3.153 54.686 58.100 -0.436 0.000 1.204 154 Y CB 1.053 39.344 38.460 -0.283 0.000 1.122 154 Y HN 0.429 nan 8.280 nan 0.000 0.514 155 P HA 0.207 nan 4.420 nan 0.000 0.245 155 P C 0.208 177.044 177.300 -0.773 0.000 1.206 155 P CA 1.276 63.940 63.100 -0.726 0.000 0.781 155 P CB 0.570 32.185 31.700 -0.141 0.000 0.994 156 G N -0.186 107.773 108.800 -1.401 0.000 2.479 156 G HA2 0.183 4.143 3.960 -0.000 0.000 0.686 156 G HA3 0.183 4.143 3.960 -0.000 0.000 0.686 156 G C -0.682 173.899 174.900 -0.530 0.000 1.295 156 G CA -0.533 43.961 45.100 -1.011 0.000 0.922 156 G HN 0.280 nan 8.290 nan 0.000 0.582 157 A N -0.330 122.373 122.820 -0.194 0.000 2.483 157 A HA 0.901 5.221 4.320 -0.000 0.000 0.238 157 A C 1.077 178.508 177.584 -0.255 0.000 1.070 157 A CA 2.032 53.995 52.037 -0.122 0.000 0.770 157 A CB 0.559 19.527 19.000 -0.052 0.000 1.008 157 A HN 2.708 nan 8.150 nan 0.000 0.497 158 A N 0.388 122.945 122.820 -0.438 0.000 1.729 158 A HA 0.404 4.724 4.320 -0.000 0.000 0.168 158 A C 1.296 178.077 177.584 -1.338 0.000 1.446 158 A CA 0.722 52.171 52.037 -0.980 0.000 2.617 158 A CB -0.845 17.439 19.000 -1.194 0.000 2.901 158 A HN 1.208 nan 8.150 nan 0.000 1.227 159 H N 1.401 119.423 119.070 -1.747 0.000 2.387 159 H HA 0.083 4.639 4.556 -0.000 0.000 0.299 159 H C 0.775 175.756 175.328 -0.578 0.000 1.099 159 H CA 2.347 57.669 56.048 -1.209 0.000 1.315 159 H CB 0.010 29.334 29.762 -0.729 0.000 1.380 159 H HN 0.704 nan 8.280 nan 0.000 0.513 160 S N -3.346 112.031 115.700 -0.538 0.000 2.638 160 S HA 0.248 4.718 4.470 -0.000 0.000 0.274 160 S C 0.850 175.354 174.600 -0.160 0.000 1.157 160 S CA -0.289 57.713 58.200 -0.330 0.000 0.826 160 S CB 1.488 64.493 63.200 -0.325 0.000 1.139 160 S HN 0.135 nan 8.310 nan 0.000 0.474 161 T N 1.336 115.858 114.554 -0.053 0.000 2.867 161 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 161 T C 0.899 175.624 174.700 0.042 0.000 1.057 161 T CA 1.777 63.870 62.100 -0.012 0.000 1.136 161 T CB -0.636 68.209 68.868 -0.038 0.000 0.874 161 T HN 0.849 nan 8.240 nan 0.000 0.466 162 D N 0.698 121.109 120.400 0.018 0.000 2.325 162 D HA 0.006 4.646 4.640 -0.000 0.000 0.225 162 D C 0.052 176.406 176.300 0.089 0.000 1.096 162 D CA -0.274 53.714 54.000 -0.020 0.000 0.844 162 D CB -1.370 39.428 40.800 -0.005 0.000 0.925 162 D HN 0.284 nan 8.370 nan 0.000 0.513 163 N N 0.788 119.575 118.700 0.145 0.000 2.256 163 N HA -0.031 4.709 4.740 -0.000 0.000 0.277 163 N C -0.494 175.150 175.510 0.225 0.000 1.362 163 N CA 0.359 53.476 53.050 0.111 0.000 0.861 163 N CB 0.377 38.834 38.487 -0.051 0.000 1.136 163 N HN 0.231 nan 8.380 nan 0.000 0.492 164 L N 3.032 124.362 121.223 0.179 0.000 2.346 164 L HA 0.584 4.924 4.340 -0.000 0.000 0.274 164 L C 0.156 177.145 176.870 0.197 0.000 1.007 164 L CA -1.089 53.870 54.840 0.197 0.000 0.818 164 L CB 1.663 43.816 42.059 0.157 0.000 1.284 164 L HN 0.210 nan 8.230 nan 0.000 0.424 165 V N 0.833 120.893 119.914 0.244 0.000 2.919 165 V HA 0.774 4.893 4.120 -0.000 0.000 0.316 165 V C -0.486 175.780 176.094 0.287 0.000 1.077 165 V CA -0.645 61.808 62.300 0.254 0.000 0.977 165 V CB 2.181 34.159 31.823 0.258 0.000 1.039 165 V HN 0.427 nan 8.190 nan 0.000 0.441 166 V N 2.850 122.935 119.914 0.286 0.000 2.588 166 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 166 V C -1.178 175.004 176.094 0.147 0.000 1.042 166 V CA -0.469 61.966 62.300 0.224 0.000 0.877 166 V CB 1.580 33.516 31.823 0.188 0.000 0.996 166 V HN 0.969 nan 8.190 nan 0.000 0.425 167 Y N 3.381 123.636 120.300 -0.075 0.000 2.393 167 Y HA 0.697 5.247 4.550 -0.000 0.000 0.341 167 Y C -0.399 175.482 175.900 -0.032 0.000 0.988 167 Y CA -0.770 57.218 58.100 -0.188 0.000 1.078 167 Y CB 2.138 40.292 38.460 -0.509 0.000 1.203 167 Y HN 0.403 nan 8.280 nan 0.000 0.453 168 V N 8.774 128.319 119.914 -0.616 0.000 2.275 168 V HA 0.213 4.333 4.120 -0.000 0.000 0.272 168 V C -2.044 173.691 176.094 -0.598 0.000 1.028 168 V CA -1.581 60.482 62.300 -0.395 0.000 0.810 168 V CB 0.844 32.512 31.823 -0.259 0.000 1.043 168 V HN 0.773 nan 8.190 nan 0.000 0.453 169 P HA -0.196 nan 4.420 nan 0.000 0.216 169 P C 1.927 179.203 177.300 -0.041 0.000 1.153 169 P CA 1.910 65.004 63.100 -0.011 0.000 0.858 169 P CB 0.177 31.978 31.700 0.167 0.000 0.789 170 S N -1.107 114.559 115.700 -0.057 0.000 2.447 170 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 170 S C 1.751 176.318 174.600 -0.055 0.000 1.006 170 S CA 1.128 59.304 58.200 -0.039 0.000 0.957 170 S CB -0.932 62.245 63.200 -0.038 0.000 0.773 170 S HN 0.152 nan 8.310 nan 0.000 0.507 171 A N -0.161 122.596 122.820 -0.105 0.000 2.508 171 A HA 0.667 4.987 4.320 -0.000 0.000 0.250 171 A C 0.975 178.554 177.584 -0.009 0.000 1.208 171 A CA 0.305 52.298 52.037 -0.072 0.000 0.960 171 A CB -0.041 18.874 19.000 -0.142 0.000 1.099 171 A HN 0.701 nan 8.150 nan 0.000 0.542 172 S N -0.747 114.879 115.700 -0.124 0.000 3.641 172 S HA -0.133 4.337 4.470 -0.000 0.000 0.346 172 S C 0.022 174.613 174.600 -0.015 0.000 1.074 172 S CA 0.754 58.917 58.200 -0.062 0.000 1.026 172 S CB -2.034 61.246 63.200 0.132 0.000 0.908 172 S HN 0.642 nan 8.310 nan 0.000 0.479 173 V N 1.810 121.581 119.914 -0.237 0.000 2.370 173 V HA 0.541 4.661 4.120 -0.000 0.000 0.279 173 V C 0.055 176.081 176.094 -0.114 0.000 1.029 173 V CA -0.613 61.662 62.300 -0.041 0.000 0.870 173 V CB 1.574 33.351 31.823 -0.077 0.000 0.984 173 V HN 0.411 nan 8.190 nan 0.000 0.451 174 L N 6.748 128.039 121.223 0.113 0.000 2.276 174 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 174 L C -0.867 176.085 176.870 0.138 0.000 1.024 174 L CA -0.344 54.584 54.840 0.148 0.000 0.826 174 L CB 0.828 42.977 42.059 0.150 0.000 1.211 174 L HN 0.641 nan 8.230 nan 0.000 0.422 175 Y N 4.333 124.641 120.300 0.013 0.000 2.477 175 Y HA 0.494 5.044 4.550 -0.000 0.000 0.349 175 Y C 1.122 177.043 175.900 0.036 0.000 0.977 175 Y CA 0.040 58.152 58.100 0.020 0.000 1.214 175 Y CB 1.501 39.968 38.460 0.011 0.000 1.124 175 Y HN 0.750 nan 8.280 nan 0.000 0.521 176 G N 3.460 112.068 108.800 -0.321 0.000 2.551 176 G HA2 0.323 4.283 3.960 -0.000 0.000 0.216 176 G HA3 0.323 4.283 3.960 -0.000 0.000 0.216 176 G C 0.817 175.509 174.900 -0.346 0.000 1.137 176 G CA 0.415 45.383 45.100 -0.219 0.000 0.798 176 G HN 1.296 nan 8.290 nan 0.000 0.536 177 G N -0.996 107.313 108.800 -0.818 0.000 2.645 177 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 177 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 177 G C 0.893 175.619 174.900 -0.291 0.000 1.331 177 G CA -0.022 44.759 45.100 -0.532 0.000 0.890 177 G HN 0.615 nan 8.290 nan 0.000 0.572 178 C N 1.222 120.390 119.300 -0.221 0.000 2.511 178 C HA 0.400 4.860 4.460 -0.000 0.000 0.277 178 C C 3.028 177.878 174.990 -0.235 0.000 1.451 178 C CA 1.324 60.151 59.018 -0.318 0.000 1.735 178 C CB -1.597 25.774 27.740 -0.615 0.000 1.704 178 C HN 1.198 nan 8.230 nan 0.000 0.571 179 A N -0.159 122.580 122.820 -0.135 0.000 2.169 179 A HA 0.225 4.545 4.320 -0.000 0.000 0.212 179 A C 0.674 178.410 177.584 0.254 0.000 1.153 179 A CA 0.978 53.007 52.037 -0.013 0.000 0.756 179 A CB -0.077 18.827 19.000 -0.159 0.000 0.813 179 A HN 0.441 nan 8.150 nan 0.000 0.471 180 I N -0.233 120.436 120.570 0.165 0.000 2.406 180 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 180 I C -0.667 175.648 176.117 0.331 0.000 0.999 180 I CA -1.130 60.280 61.300 0.185 0.000 1.124 180 I CB 0.506 38.548 38.000 0.071 0.000 1.289 180 I HN 0.213 nan 8.210 nan 0.000 0.441 181 Y N 3.739 124.102 120.300 0.105 0.000 2.335 181 Y HA 0.248 4.798 4.550 -0.000 0.000 0.323 181 Y C 0.959 176.927 175.900 0.114 0.000 1.224 181 Y CA -1.129 57.035 58.100 0.106 0.000 1.241 181 Y CB 1.637 40.155 38.460 0.096 0.000 1.235 181 Y HN 0.549 nan 8.280 nan 0.000 0.492 182 E N 1.239 121.558 120.200 0.198 0.000 2.374 182 E HA 0.044 4.394 4.350 -0.000 0.000 0.260 182 E C 0.441 177.066 176.600 0.043 0.000 1.101 182 E CA -0.520 55.923 56.400 0.072 0.000 0.907 182 E CB 1.041 30.746 29.700 0.009 0.000 1.014 182 E HN 0.634 nan 8.360 nan 0.000 0.427 183 L N 2.625 123.758 121.223 -0.150 0.000 2.129 183 L HA -0.229 4.110 4.340 -0.000 0.000 0.212 183 L C 2.161 178.810 176.870 -0.370 0.000 1.087 183 L CA 2.559 57.109 54.840 -0.484 0.000 0.757 183 L CB -0.535 41.334 42.059 -0.317 0.000 0.896 183 L HN 0.794 nan 8.230 nan 0.000 0.434 184 S N -1.494 114.141 115.700 -0.109 0.000 2.496 184 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 184 S C 1.345 175.983 174.600 0.064 0.000 0.996 184 S CA -0.213 57.974 58.200 -0.021 0.000 0.927 184 S CB -0.488 62.706 63.200 -0.011 0.000 0.774 184 S HN 0.457 nan 8.310 nan 0.000 0.524 185 R N 2.464 123.040 120.500 0.127 0.000 2.296 185 R HA 0.179 4.519 4.340 -0.000 0.000 0.323 185 R C 0.526 176.961 176.300 0.225 0.000 1.067 185 R CA 0.654 56.831 56.100 0.129 0.000 0.946 185 R CB 0.271 30.593 30.300 0.037 0.000 0.991 185 R HN 0.426 nan 8.270 nan 0.000 0.448 186 T N -0.740 113.892 114.554 0.129 0.000 3.054 186 T HA 0.088 4.438 4.350 -0.000 0.000 0.255 186 T C 0.391 175.124 174.700 0.055 0.000 1.035 186 T CA -0.041 62.123 62.100 0.106 0.000 0.941 186 T CB 0.174 69.094 68.868 0.086 0.000 1.026 186 T HN 0.435 nan 8.240 nan 0.000 0.533 187 S N -0.265 115.468 115.700 0.056 0.000 2.548 187 S HA 0.787 5.257 4.470 -0.000 0.000 0.286 187 S C 1.244 175.895 174.600 0.085 0.000 1.098 187 S CA -0.388 57.840 58.200 0.047 0.000 0.930 187 S CB 1.728 64.950 63.200 0.036 0.000 1.070 187 S HN 0.191 nan 8.310 nan 0.000 0.480 188 A N 2.350 125.231 122.820 0.102 0.000 2.019 188 A HA 0.441 4.761 4.320 -0.000 0.000 0.219 188 A C 1.782 179.460 177.584 0.156 0.000 1.164 188 A CA 1.465 53.617 52.037 0.192 0.000 0.644 188 A CB -1.786 17.265 19.000 0.084 0.000 0.805 188 A HN 2.478 nan 8.150 nan 0.000 0.449 189 G N -0.254 108.592 108.800 0.076 0.000 2.566 189 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.280 189 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.280 189 G C 0.042 175.003 174.900 0.101 0.000 1.225 189 G CA 0.223 45.356 45.100 0.054 0.000 0.966 189 G HN 1.006 nan 8.290 nan 0.000 0.560 190 N N 0.767 119.526 118.700 0.098 0.000 2.405 190 N HA 0.348 5.088 4.740 -0.000 0.000 0.260 190 N C 0.846 176.463 175.510 0.178 0.000 1.152 190 N CA 0.580 53.711 53.050 0.136 0.000 0.948 190 N CB 0.801 39.379 38.487 0.152 0.000 1.111 190 N HN 1.407 nan 8.380 nan 0.000 0.485 191 V N 1.497 121.514 119.914 0.172 0.000 2.988 191 V HA 0.472 4.592 4.120 -0.000 0.000 0.356 191 V C 1.464 177.630 176.094 0.120 0.000 1.380 191 V CA 0.022 62.441 62.300 0.198 0.000 1.184 191 V CB -0.269 31.715 31.823 0.270 0.000 1.204 191 V HN 0.480 nan 8.190 nan 0.000 0.530 192 A N 0.611 123.490 122.820 0.098 0.000 1.940 192 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 192 A C 1.679 179.312 177.584 0.082 0.000 1.176 192 A CA 2.270 54.359 52.037 0.088 0.000 0.631 192 A CB -0.366 18.690 19.000 0.093 0.000 0.814 192 A HN 0.589 nan 8.150 nan 0.000 0.446 193 D N -0.514 119.926 120.400 0.067 0.000 2.342 193 D HA 0.390 5.030 4.640 -0.000 0.000 0.221 193 D C 0.480 176.750 176.300 -0.050 0.000 1.101 193 D CA 0.613 54.655 54.000 0.070 0.000 0.837 193 D CB 0.205 41.125 40.800 0.200 0.000 0.938 193 D HN 0.433 nan 8.370 nan 0.000 0.508 194 A N 0.579 123.371 122.820 -0.047 0.000 2.279 194 A HA 0.280 4.600 4.320 -0.000 0.000 0.303 194 A C -0.060 177.538 177.584 0.023 0.000 1.108 194 A CA -0.462 51.536 52.037 -0.064 0.000 0.830 194 A CB 1.134 20.192 19.000 0.097 0.000 1.106 194 A HN -0.106 nan 8.150 nan 0.000 0.493 195 D N 2.267 122.670 120.400 0.006 0.000 2.479 195 D HA 0.317 4.957 4.640 -0.000 0.000 0.247 195 D C 0.869 177.264 176.300 0.157 0.000 1.119 195 D CA -0.219 53.811 54.000 0.049 0.000 0.922 195 D CB 0.488 41.285 40.800 -0.003 0.000 1.014 195 D HN 0.467 nan 8.370 nan 0.000 0.510 196 L N 2.003 123.343 121.223 0.196 0.000 2.131 196 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 196 L C 2.458 179.415 176.870 0.144 0.000 1.092 196 L CA 1.156 56.130 54.840 0.224 0.000 0.759 196 L CB -0.285 41.851 42.059 0.128 0.000 0.903 196 L HN 0.332 nan 8.230 nan 0.000 0.435 197 A N 0.104 122.980 122.820 0.094 0.000 1.898 197 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 197 A C 2.242 179.866 177.584 0.067 0.000 1.181 197 A CA 1.744 53.816 52.037 0.059 0.000 0.620 197 A CB -0.337 18.685 19.000 0.036 0.000 0.819 197 A HN 0.391 nan 8.150 nan 0.000 0.442 198 E N -1.373 118.872 120.200 0.074 0.000 2.216 198 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 198 E C 1.649 178.311 176.600 0.103 0.000 0.988 198 E CA 0.474 56.904 56.400 0.051 0.000 0.834 198 E CB -0.241 29.461 29.700 0.005 0.000 0.772 198 E HN 0.649 nan 8.360 nan 0.000 0.479 199 W N 2.282 123.547 121.300 -0.058 0.000 2.290 199 W HA -0.174 4.486 4.660 -0.000 0.000 0.328 199 W C -0.964 175.510 176.519 -0.075 0.000 1.272 199 W CA 2.007 59.309 57.345 -0.072 0.000 1.262 199 W CB -1.857 27.553 29.460 -0.084 0.000 1.151 199 W HN 0.209 nan 8.180 nan 0.000 0.473 200 P HA -0.172 nan 4.420 nan 0.000 0.219 200 P C 1.578 178.919 177.300 0.069 0.000 1.146 200 P CA 3.210 66.359 63.100 0.082 0.000 0.808 200 P CB -0.499 31.202 31.700 0.002 0.000 0.779 201 T N -3.563 111.026 114.554 0.058 0.000 2.985 201 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 201 T C 2.000 176.711 174.700 0.018 0.000 1.076 201 T CA 1.117 63.232 62.100 0.025 0.000 1.135 201 T CB -1.007 67.864 68.868 0.005 0.000 0.890 201 T HN -0.029 nan 8.240 nan 0.000 0.480 202 S N 1.203 116.912 115.700 0.016 0.000 2.383 202 S HA 0.163 4.633 4.470 -0.000 0.000 0.227 202 S C 1.886 176.519 174.600 0.055 0.000 1.026 202 S CA 0.964 59.145 58.200 -0.030 0.000 0.981 202 S CB -0.410 62.723 63.200 -0.111 0.000 0.818 202 S HN 0.493 nan 8.310 nan 0.000 0.472 203 I N 1.416 122.052 120.570 0.110 0.000 2.315 203 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 203 I C 2.575 178.749 176.117 0.094 0.000 1.117 203 I CA 1.000 62.376 61.300 0.126 0.000 1.404 203 I CB -0.201 37.883 38.000 0.138 0.000 1.071 203 I HN 0.165 nan 8.210 nan 0.000 0.419 204 E N 0.854 121.093 120.200 0.066 0.000 2.110 204 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 204 E C 2.255 178.890 176.600 0.059 0.000 0.988 204 E CA 0.982 57.411 56.400 0.047 0.000 0.804 204 E CB -0.180 29.537 29.700 0.027 0.000 0.745 204 E HN 0.420 nan 8.360 nan 0.000 0.458 205 R N 0.140 120.690 120.500 0.082 0.000 2.091 205 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 205 R C 2.543 178.941 176.300 0.164 0.000 1.136 205 R CA 1.228 57.409 56.100 0.136 0.000 0.959 205 R CB -0.423 29.972 30.300 0.159 0.000 0.856 205 R HN 0.222 nan 8.270 nan 0.000 0.437 206 I N 0.549 121.244 120.570 0.208 0.000 2.179 206 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 206 I C 2.720 178.891 176.117 0.090 0.000 1.088 206 I CA 1.267 62.684 61.300 0.195 0.000 1.357 206 I CB -0.327 37.826 38.000 0.255 0.000 1.051 206 I HN 0.137 nan 8.210 nan 0.000 0.409 207 Q N 0.968 120.810 119.800 0.071 0.000 2.061 207 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 207 Q C 2.177 178.160 176.000 -0.029 0.000 0.984 207 Q CA 1.750 57.573 55.803 0.032 0.000 0.846 207 Q CB -0.187 28.567 28.738 0.028 0.000 0.902 207 Q HN 0.388 nan 8.270 nan 0.000 0.421 208 Q N -1.074 118.704 119.800 -0.037 0.000 2.230 208 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 208 Q C 1.689 177.580 176.000 -0.181 0.000 0.963 208 Q CA 1.557 57.315 55.803 -0.076 0.000 0.866 208 Q CB -0.217 28.502 28.738 -0.033 0.000 0.931 208 Q HN 0.624 nan 8.270 nan 0.000 0.452 209 H N -1.177 117.644 119.070 -0.415 0.000 2.497 209 H HA 0.017 4.573 4.556 -0.000 0.000 0.282 209 H C -0.131 174.574 175.328 -1.039 0.000 1.003 209 H CA 0.790 56.347 56.048 -0.818 0.000 1.307 209 H CB 0.369 29.306 29.762 -1.374 0.000 1.437 209 H HN 0.108 nan 8.280 nan 0.000 0.544 210 Y N 0.462 120.569 120.300 -0.321 0.000 2.480 210 Y HA 0.250 4.800 4.550 -0.000 0.000 0.356 210 Y C -1.749 174.022 175.900 -0.215 0.000 0.922 210 Y CA -1.965 55.896 58.100 -0.398 0.000 1.146 210 Y CB 1.093 39.284 38.460 -0.449 0.000 1.185 210 Y HN 0.233 nan 8.280 nan 0.000 0.624 211 P HA -0.196 nan 4.420 nan 0.000 0.225 211 P C 0.841 178.132 177.300 -0.015 0.000 1.148 211 P CA 1.466 64.536 63.100 -0.050 0.000 0.779 211 P CB 0.503 32.155 31.700 -0.079 0.000 0.780 212 E N -0.010 120.189 120.200 -0.002 0.000 2.474 212 E HA 0.155 4.505 4.350 -0.000 0.000 0.195 212 E C 0.586 177.254 176.600 0.113 0.000 1.039 212 E CA -0.360 56.066 56.400 0.043 0.000 0.881 212 E CB -0.928 28.801 29.700 0.048 0.000 0.970 212 E HN 0.036 nan 8.360 nan 0.000 0.486 213 A N 1.309 124.223 122.820 0.157 0.000 2.546 213 A HA 0.015 4.335 4.320 -0.000 0.000 0.243 213 A C 0.864 178.486 177.584 0.065 0.000 1.063 213 A CA 0.172 52.350 52.037 0.235 0.000 0.757 213 A CB 0.173 19.318 19.000 0.241 0.000 0.991 213 A HN 0.278 nan 8.150 nan 0.000 0.503 214 Q N 0.388 120.185 119.800 -0.005 0.000 2.392 214 Q HA 0.237 4.577 4.340 -0.000 0.000 0.219 214 Q C -1.116 174.533 176.000 -0.586 0.000 0.895 214 Q CA 0.586 56.195 55.803 -0.322 0.000 0.929 214 Q CB 0.533 28.996 28.738 -0.458 0.000 1.077 214 Q HN 0.780 nan 8.270 nan 0.000 0.532 215 F N -0.033 119.935 119.950 0.030 0.000 2.547 215 F HA 0.458 4.985 4.527 -0.000 0.000 0.316 215 F C -0.662 175.153 175.800 0.025 0.000 1.121 215 F CA -1.168 56.843 58.000 0.017 0.000 0.911 215 F CB 1.766 40.772 39.000 0.010 0.000 1.179 215 F HN -0.405 nan 8.300 nan 0.000 0.443 216 V N 4.620 124.636 119.914 0.171 0.000 2.443 216 V HA 0.465 4.585 4.120 -0.000 0.000 0.293 216 V C -0.630 175.497 176.094 0.054 0.000 1.021 216 V CA -0.583 61.777 62.300 0.100 0.000 0.848 216 V CB 1.728 33.588 31.823 0.062 0.000 0.998 216 V HN 0.511 nan 8.190 nan 0.000 0.424 217 I N 8.529 129.118 120.570 0.031 0.000 2.339 217 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 217 I C -2.055 173.963 176.117 -0.165 0.000 0.994 217 I CA -1.857 59.425 61.300 -0.031 0.000 1.191 217 I CB 2.172 40.226 38.000 0.089 0.000 1.343 217 I HN 0.445 nan 8.210 nan 0.000 0.458 218 P HA 0.173 nan 4.420 nan 0.000 0.278 218 P C 0.649 177.802 177.300 -0.244 0.000 1.266 218 P CA -0.436 62.578 63.100 -0.144 0.000 0.807 218 P CB 1.075 32.759 31.700 -0.028 0.000 1.094 219 G N -0.394 108.243 108.800 -0.271 0.000 2.484 219 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 219 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 219 G C 0.440 174.945 174.900 -0.659 0.000 1.130 219 G CA 0.596 45.433 45.100 -0.437 0.000 0.784 219 G HN 0.612 nan 8.290 nan 0.000 0.543 220 H N -0.954 118.072 119.070 -0.073 0.000 2.877 220 H HA 0.500 5.056 4.556 -0.000 0.000 0.347 220 H C 0.506 175.828 175.328 -0.010 0.000 1.042 220 H CA -0.120 55.914 56.048 -0.023 0.000 1.276 220 H CB 1.545 31.270 29.762 -0.061 0.000 1.681 220 H HN 0.475 nan 8.280 nan 0.000 0.521 221 G N 1.470 110.350 108.800 0.134 0.000 2.549 221 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.404 221 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.404 221 G C -0.899 173.949 174.900 -0.087 0.000 1.292 221 G CA -0.955 44.183 45.100 0.063 0.000 0.935 221 G HN 0.500 nan 8.290 nan 0.000 0.512 222 L N 1.294 122.415 121.223 -0.170 0.000 2.461 222 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 222 L C -1.636 174.994 176.870 -0.400 0.000 1.197 222 L CA -1.319 53.269 54.840 -0.420 0.000 0.836 222 L CB 0.448 42.363 42.059 -0.240 0.000 1.105 222 L HN 0.344 nan 8.230 nan 0.000 0.477 223 P HA 0.238 nan 4.420 nan 0.000 0.272 223 P C -0.211 177.009 177.300 -0.133 0.000 1.223 223 P CA -0.099 62.833 63.100 -0.280 0.000 0.784 223 P CB 1.145 32.686 31.700 -0.265 0.000 0.923 224 G N -0.232 108.542 108.800 -0.044 0.000 3.003 224 G HA2 0.667 4.627 3.960 -0.000 0.000 0.243 224 G HA3 0.667 4.627 3.960 -0.000 0.000 0.243 224 G C -0.836 174.064 174.900 0.001 0.000 1.176 224 G CA -0.290 44.793 45.100 -0.029 0.000 0.812 224 G HN 0.654 nan 8.290 nan 0.000 0.584 225 G N -1.597 107.193 108.800 -0.017 0.000 3.211 225 G HA2 0.475 4.435 3.960 -0.000 0.000 0.262 225 G HA3 0.475 4.435 3.960 -0.000 0.000 0.262 225 G C 0.608 175.508 174.900 0.001 0.000 1.352 225 G CA -0.706 44.379 45.100 -0.025 0.000 1.004 225 G HN 0.537 nan 8.290 nan 0.000 0.559 226 L N 1.049 122.273 121.223 0.002 0.000 2.447 226 L HA -0.045 4.295 4.340 -0.000 0.000 0.225 226 L C 2.362 179.246 176.870 0.023 0.000 1.148 226 L CA 1.175 56.029 54.840 0.023 0.000 0.808 226 L CB -0.252 41.818 42.059 0.019 0.000 0.928 226 L HN 0.699 nan 8.230 nan 0.000 0.448 227 D N -0.288 120.118 120.400 0.009 0.000 2.309 227 D HA -0.199 4.441 4.640 -0.000 0.000 0.212 227 D C 1.987 178.314 176.300 0.045 0.000 0.968 227 D CA 0.718 54.727 54.000 0.015 0.000 0.882 227 D CB 0.012 40.807 40.800 -0.009 0.000 0.918 227 D HN 0.264 nan 8.370 nan 0.000 0.503 228 L N 0.613 121.865 121.223 0.047 0.000 2.291 228 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 228 L C 2.503 179.441 176.870 0.114 0.000 1.120 228 L CA 0.690 55.586 54.840 0.093 0.000 0.799 228 L CB -0.520 41.580 42.059 0.068 0.000 0.925 228 L HN 0.079 nan 8.230 nan 0.000 0.446 229 L N -1.163 120.105 121.223 0.075 0.000 1.988 229 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 229 L C 2.572 179.456 176.870 0.024 0.000 1.071 229 L CA 1.242 56.117 54.840 0.058 0.000 0.744 229 L CB -0.881 41.213 42.059 0.058 0.000 0.893 229 L HN 0.187 nan 8.230 nan 0.000 0.433 230 K N -0.048 120.369 120.400 0.028 0.000 2.103 230 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 230 K C 2.133 178.725 176.600 -0.013 0.000 1.048 230 K CA 1.740 58.028 56.287 0.002 0.000 0.930 230 K CB -0.364 32.145 32.500 0.015 0.000 0.716 230 K HN 0.365 nan 8.250 nan 0.000 0.444 231 H N 0.058 119.102 119.070 -0.042 0.000 2.387 231 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 231 H C 1.582 176.858 175.328 -0.087 0.000 1.090 231 H CA 2.367 58.389 56.048 -0.043 0.000 1.332 231 H CB 0.016 29.771 29.762 -0.011 0.000 1.386 231 H HN 0.084 nan 8.280 nan 0.000 0.516 232 T N -0.845 113.583 114.554 -0.210 0.000 2.812 232 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 232 T C 1.948 176.317 174.700 -0.550 0.000 1.042 232 T CA 1.575 63.421 62.100 -0.424 0.000 1.140 232 T CB -0.438 68.265 68.868 -0.276 0.000 0.870 232 T HN 0.433 nan 8.240 nan 0.000 0.445 233 T N 2.794 117.139 114.554 -0.349 0.000 2.652 233 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 233 T C 1.988 176.498 174.700 -0.317 0.000 1.039 233 T CA 1.196 63.105 62.100 -0.318 0.000 1.153 233 T CB -0.417 68.357 68.868 -0.156 0.000 0.863 233 T HN 0.314 nan 8.240 nan 0.000 0.428 234 N N 0.807 119.351 118.700 -0.260 0.000 2.364 234 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 234 N C 1.758 177.113 175.510 -0.259 0.000 1.022 234 N CA 0.523 53.444 53.050 -0.215 0.000 0.883 234 N CB -0.436 37.961 38.487 -0.150 0.000 0.965 234 N HN 0.251 nan 8.380 nan 0.000 0.438 235 V N 0.654 120.341 119.914 -0.379 0.000 2.649 235 V HA -0.018 4.102 4.120 -0.000 0.000 0.248 235 V C 1.243 177.134 176.094 -0.338 0.000 1.054 235 V CA 0.505 62.609 62.300 -0.326 0.000 1.073 235 V CB -0.166 31.457 31.823 -0.333 0.000 0.699 235 V HN -0.030 nan 8.190 nan 0.000 0.463 236 V N 0.000 119.592 119.914 -0.536 0.000 2.409 236 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 236 V CA 0.000 61.953 62.300 -0.579 0.000 1.235 236 V CB 0.000 31.214 31.823 -1.015 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556