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 3guy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVITGASSG LGAELAKLYD AEGKATYLTG RSESKLSTVT NCLSNNVGYR DATA SEQUENCE ARDLASHQEV EQLFEQLDSI PSTVVHSAGS GYFGLLQEQD PEQIQTLIEN DATA SEQUENCE NLSSAINVLR ELVKRYKDQP VNVVMIMSTA AQQPKAQEST YCAVKWAVKG DATA SEQUENCE LIESVRLELK GKPMKIIAVY PGGMXXXXXX XXXXXXXXXX FMSAEDAALM DATA SEQUENCE IHGALANIGN GYVSDITVNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.821 176.870 -0.081 0.000 1.165 1 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 1 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 2 I N 5.499 126.013 120.570 -0.094 0.000 2.328 2 I HA 0.427 4.584 4.170 -0.020 0.000 0.287 2 I C -0.160 175.930 176.117 -0.046 0.000 1.012 2 I CA -0.716 60.488 61.300 -0.160 0.000 1.195 2 I CB 1.400 39.157 38.000 -0.405 0.000 1.350 2 I HN 0.240 nan 8.210 nan 0.000 0.464 3 V N 7.728 127.651 119.914 0.014 0.000 2.432 3 V HA 0.428 4.536 4.120 -0.020 0.000 0.275 3 V C 0.335 176.491 176.094 0.103 0.000 1.043 3 V CA -0.375 61.994 62.300 0.114 0.000 0.925 3 V CB 1.795 33.726 31.823 0.180 0.000 0.985 3 V HN 0.446 nan 8.190 nan 0.000 0.466 4 I N 4.646 125.279 120.570 0.107 0.000 2.418 4 I HA 0.401 4.558 4.170 -0.020 0.000 0.287 4 I C 0.424 176.596 176.117 0.091 0.000 1.008 4 I CA -0.326 61.031 61.300 0.094 0.000 1.104 4 I CB 2.204 40.252 38.000 0.081 0.000 1.264 4 I HN 0.710 nan 8.210 nan 0.000 0.438 5 T N 1.277 115.892 114.554 0.102 0.000 2.927 5 T HA 0.576 4.913 4.350 -0.020 0.000 0.281 5 T C 0.962 175.656 174.700 -0.009 0.000 0.998 5 T CA 0.130 62.272 62.100 0.070 0.000 1.019 5 T CB 1.667 70.626 68.868 0.152 0.000 1.061 5 T HN 1.061 nan 8.240 nan 0.000 0.518 6 G N 0.264 109.052 108.800 -0.020 0.000 2.221 6 G HA2 -0.032 3.916 3.960 -0.020 0.000 0.265 6 G HA3 -0.032 3.916 3.960 -0.020 0.000 0.265 6 G C 0.615 175.506 174.900 -0.016 0.000 1.041 6 G CA 0.041 45.120 45.100 -0.035 0.000 0.807 6 G HN 1.536 nan 8.290 nan 0.000 0.502 7 A N -0.584 122.231 122.820 -0.009 0.000 2.348 7 A HA 0.646 4.953 4.320 -0.020 0.000 0.224 7 A C 2.190 179.752 177.584 -0.036 0.000 1.227 7 A CA 1.510 53.540 52.037 -0.012 0.000 0.885 7 A CB -0.051 18.947 19.000 -0.003 0.000 0.933 7 A HN 0.733 nan 8.150 nan 0.000 0.506 8 S N 0.459 116.135 115.700 -0.040 0.000 2.400 8 S HA -0.048 4.409 4.470 -0.020 0.000 0.232 8 S C 0.991 175.563 174.600 -0.046 0.000 1.025 8 S CA 1.252 59.419 58.200 -0.055 0.000 0.993 8 S CB -0.227 62.950 63.200 -0.039 0.000 0.808 8 S HN 0.990 nan 8.310 nan 0.000 0.478 9 S N -2.525 113.158 115.700 -0.028 0.000 2.669 9 S HA 0.621 5.078 4.470 -0.020 0.000 0.266 9 S C 0.177 174.773 174.600 -0.007 0.000 1.149 9 S CA -0.593 57.595 58.200 -0.020 0.000 0.842 9 S CB 0.660 63.851 63.200 -0.016 0.000 1.160 9 S HN 0.989 nan 8.310 nan 0.000 0.487 10 G N 0.744 109.542 108.800 -0.002 0.000 2.566 10 G HA2 -0.170 3.777 3.960 -0.020 0.000 0.280 10 G HA3 -0.170 3.777 3.960 -0.020 0.000 0.280 10 G C 0.570 175.475 174.900 0.009 0.000 1.225 10 G CA 0.547 45.651 45.100 0.008 0.000 0.966 10 G HN 1.660 nan 8.290 nan 0.000 0.560 11 L N 1.732 122.966 121.223 0.018 0.000 2.046 11 L HA 0.185 4.512 4.340 -0.020 0.000 0.208 11 L C 3.022 179.906 176.870 0.024 0.000 1.077 11 L CA 3.434 58.287 54.840 0.022 0.000 0.747 11 L CB -1.210 40.869 42.059 0.032 0.000 0.896 11 L HN 1.155 nan 8.230 nan 0.000 0.432 12 G N -1.200 107.613 108.800 0.021 0.000 2.418 12 G HA2 -0.236 3.712 3.960 -0.020 0.000 0.217 12 G HA3 -0.236 3.712 3.960 -0.020 0.000 0.217 12 G C 1.608 176.527 174.900 0.033 0.000 1.158 12 G CA 0.825 45.944 45.100 0.032 0.000 0.771 12 G HN 0.640 nan 8.290 nan 0.000 0.545 13 A N 0.706 123.532 122.820 0.009 0.000 1.902 13 A HA -0.027 4.281 4.320 -0.020 0.000 0.217 13 A C 2.250 179.832 177.584 -0.003 0.000 1.181 13 A CA 1.925 53.960 52.037 -0.003 0.000 0.623 13 A CB -0.295 18.693 19.000 -0.020 0.000 0.818 13 A HN 0.291 nan 8.150 nan 0.000 0.443 14 E N -0.006 120.190 120.200 -0.006 0.000 2.106 14 E HA -0.110 4.227 4.350 -0.020 0.000 0.192 14 E C 2.077 178.651 176.600 -0.043 0.000 0.984 14 E CA 0.811 57.197 56.400 -0.025 0.000 0.806 14 E CB -0.408 29.279 29.700 -0.021 0.000 0.750 14 E HN 0.676 nan 8.360 nan 0.000 0.458 15 L N 0.531 121.750 121.223 -0.007 0.000 2.027 15 L HA -0.151 4.177 4.340 -0.020 0.000 0.206 15 L C 2.581 179.493 176.870 0.071 0.000 1.074 15 L CA 1.110 55.944 54.840 -0.010 0.000 0.745 15 L CB -0.554 41.584 42.059 0.132 0.000 0.898 15 L HN 0.060 nan 8.230 nan 0.000 0.433 16 A N 0.290 123.190 122.820 0.134 0.000 1.917 16 A HA -0.275 4.032 4.320 -0.020 0.000 0.219 16 A C 2.295 179.926 177.584 0.078 0.000 1.182 16 A CA 2.050 54.183 52.037 0.159 0.000 0.633 16 A CB -0.445 18.604 19.000 0.081 0.000 0.819 16 A HN 0.336 nan 8.150 nan 0.000 0.448 17 K N -0.496 119.904 120.400 0.000 0.000 2.063 17 K HA -0.097 4.211 4.320 -0.020 0.000 0.208 17 K C 1.853 178.396 176.600 -0.096 0.000 1.048 17 K CA 1.572 57.836 56.287 -0.039 0.000 0.928 17 K CB -0.399 32.071 32.500 -0.050 0.000 0.713 17 K HN 0.502 nan 8.250 nan 0.000 0.442 18 L N -0.587 120.509 121.223 -0.212 0.000 2.056 18 L HA -0.176 4.151 4.340 -0.020 0.000 0.207 18 L C 2.228 178.847 176.870 -0.419 0.000 1.078 18 L CA 1.180 55.762 54.840 -0.431 0.000 0.749 18 L CB -0.465 41.130 42.059 -0.773 0.000 0.901 18 L HN 0.153 nan 8.230 nan 0.000 0.433 19 Y N 0.074 120.262 120.300 -0.187 0.000 2.181 19 Y HA -0.288 4.250 4.550 -0.020 0.000 0.288 19 Y C 2.411 178.301 175.900 -0.017 0.000 1.146 19 Y CA 1.646 59.721 58.100 -0.042 0.000 1.164 19 Y CB -0.600 37.878 38.460 0.029 0.000 0.982 19 Y HN 0.238 nan 8.280 nan 0.000 0.515 20 D N -0.267 120.216 120.400 0.138 0.000 2.116 20 D HA -0.221 4.406 4.640 -0.020 0.000 0.193 20 D C 2.193 178.519 176.300 0.044 0.000 0.998 20 D CA 1.520 55.568 54.000 0.080 0.000 0.836 20 D CB -0.260 40.569 40.800 0.048 0.000 0.951 20 D HN 0.252 nan 8.370 nan 0.000 0.449 21 A N 0.101 122.923 122.820 0.003 0.000 2.070 21 A HA -0.150 4.158 4.320 -0.020 0.000 0.220 21 A C 1.686 179.277 177.584 0.011 0.000 1.159 21 A CA 1.373 53.403 52.037 -0.010 0.000 0.656 21 A CB -0.528 18.443 19.000 -0.048 0.000 0.800 21 A HN 0.472 nan 8.150 nan 0.000 0.453 22 E N -1.136 119.087 120.200 0.038 0.000 2.476 22 E HA 0.335 4.673 4.350 -0.020 0.000 0.191 22 E C 0.990 177.634 176.600 0.074 0.000 1.064 22 E CA 0.200 56.643 56.400 0.071 0.000 0.866 22 E CB -0.154 29.624 29.700 0.129 0.000 0.952 22 E HN 0.664 nan 8.360 nan 0.000 0.492 23 G N 2.002 110.841 108.800 0.065 0.000 2.143 23 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.249 23 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.249 23 G C -0.055 174.885 174.900 0.066 0.000 0.981 23 G CA -0.023 45.112 45.100 0.057 0.000 0.665 23 G HN 0.207 nan 8.290 nan 0.000 0.528 24 K N 0.577 121.034 120.400 0.095 0.000 2.156 24 K HA 0.693 5.001 4.320 -0.020 0.000 0.271 24 K C 0.639 177.279 176.600 0.066 0.000 0.995 24 K CA -0.018 56.320 56.287 0.085 0.000 0.890 24 K CB 1.736 34.312 32.500 0.126 0.000 1.073 24 K HN 0.490 nan 8.250 nan 0.000 0.454 25 A N 2.230 125.074 122.820 0.041 0.000 2.477 25 A HA 0.241 4.549 4.320 -0.020 0.000 0.246 25 A C 0.303 177.906 177.584 0.032 0.000 1.078 25 A CA -0.050 52.011 52.037 0.040 0.000 0.770 25 A CB -0.071 18.949 19.000 0.034 0.000 1.011 25 A HN 0.775 nan 8.150 nan 0.000 0.494 26 T N -0.764 113.824 114.554 0.057 0.000 2.916 26 T HA 0.631 4.968 4.350 -0.020 0.000 0.292 26 T C -1.035 173.749 174.700 0.140 0.000 1.064 26 T CA -0.520 61.619 62.100 0.065 0.000 1.011 26 T CB 1.369 70.270 68.868 0.056 0.000 1.152 26 T HN 0.751 nan 8.240 nan 0.000 0.510 27 Y N 0.930 121.230 120.300 -0.001 0.000 2.354 27 Y HA 0.616 5.153 4.550 -0.021 0.000 0.330 27 Y C -1.616 174.296 175.900 0.019 0.000 1.011 27 Y CA -1.212 56.894 58.100 0.009 0.000 1.099 27 Y CB 1.196 39.645 38.460 -0.019 0.000 1.179 27 Y HN 0.772 nan 8.280 nan 0.000 0.442 28 L N 5.282 126.359 121.223 -0.244 0.000 2.325 28 L HA 0.701 5.029 4.340 -0.020 0.000 0.278 28 L C -0.007 176.784 176.870 -0.132 0.000 1.023 28 L CA -0.816 53.960 54.840 -0.107 0.000 0.811 28 L CB 1.968 43.988 42.059 -0.064 0.000 1.249 28 L HN 0.618 nan 8.230 nan 0.000 0.431 29 T N 0.721 115.263 114.554 -0.021 0.000 2.906 29 T HA 0.870 5.208 4.350 -0.020 0.000 0.295 29 T C -0.466 174.239 174.700 0.008 0.000 1.075 29 T CA -0.192 61.908 62.100 -0.000 0.000 1.005 29 T CB 2.018 70.904 68.868 0.029 0.000 1.136 29 T HN 0.907 nan 8.240 nan 0.000 0.498 30 G N 1.516 110.323 108.800 0.012 0.000 2.495 30 G HA2 0.349 4.297 3.960 -0.020 0.000 0.294 30 G HA3 0.349 4.297 3.960 -0.020 0.000 0.294 30 G C 0.068 174.976 174.900 0.013 0.000 1.397 30 G CA -0.668 44.435 45.100 0.006 0.000 0.790 30 G HN 0.657 nan 8.290 nan 0.000 0.486 31 R N -0.469 120.037 120.500 0.009 0.000 2.075 31 R HA 0.118 4.446 4.340 -0.020 0.000 0.226 31 R C 1.348 177.651 176.300 0.006 0.000 1.114 31 R CA 1.118 57.225 56.100 0.011 0.000 0.972 31 R CB -0.092 30.213 30.300 0.010 0.000 0.869 31 R HN 0.343 nan 8.270 nan 0.000 0.437 32 S N 0.960 116.656 115.700 -0.007 0.000 2.411 32 S HA 0.052 4.510 4.470 -0.020 0.000 0.294 32 S C 0.802 175.388 174.600 -0.023 0.000 1.115 32 S CA -0.469 57.722 58.200 -0.015 0.000 1.071 32 S CB 1.337 64.521 63.200 -0.026 0.000 0.967 32 S HN 0.210 nan 8.310 nan 0.000 0.488 33 E N 3.259 123.463 120.200 0.007 0.000 2.085 33 E HA -0.165 4.172 4.350 -0.020 0.000 0.194 33 E C 1.929 178.509 176.600 -0.035 0.000 0.994 33 E CA 1.920 58.344 56.400 0.039 0.000 0.801 33 E CB -0.015 29.728 29.700 0.072 0.000 0.743 33 E HN 0.874 nan 8.360 nan 0.000 0.453 34 S N 0.334 116.010 115.700 -0.040 0.000 2.357 34 S HA -0.110 4.348 4.470 -0.020 0.000 0.221 34 S C 1.794 176.327 174.600 -0.112 0.000 1.031 34 S CA 0.824 58.986 58.200 -0.063 0.000 0.982 34 S CB -0.211 62.968 63.200 -0.034 0.000 0.853 34 S HN 0.148 nan 8.310 nan 0.000 0.458 35 K N 1.324 121.665 120.400 -0.099 0.000 2.063 35 K HA 0.036 4.344 4.320 -0.020 0.000 0.208 35 K C 2.124 178.611 176.600 -0.189 0.000 1.048 35 K CA 1.435 57.654 56.287 -0.113 0.000 0.928 35 K CB -0.595 31.859 32.500 -0.076 0.000 0.713 35 K HN 0.337 nan 8.250 nan 0.000 0.442 36 L N 0.528 121.596 121.223 -0.258 0.000 2.046 36 L HA -0.205 4.123 4.340 -0.020 0.000 0.208 36 L C 2.687 179.096 176.870 -0.769 0.000 1.077 36 L CA 1.057 55.626 54.840 -0.452 0.000 0.747 36 L CB -0.530 41.256 42.059 -0.454 0.000 0.896 36 L HN 0.208 nan 8.230 nan 0.000 0.432 37 S N -0.794 114.428 115.700 -0.797 0.000 2.374 37 S HA -0.233 4.225 4.470 -0.020 0.000 0.227 37 S C 1.991 176.406 174.600 -0.308 0.000 1.037 37 S CA 2.224 60.061 58.200 -0.604 0.000 1.024 37 S CB -0.243 62.816 63.200 -0.235 0.000 0.861 37 S HN 0.459 nan 8.310 nan 0.000 0.456 38 T N 1.451 115.871 114.554 -0.223 0.000 2.777 38 T HA -0.022 4.316 4.350 -0.020 0.000 0.266 38 T C 1.862 176.486 174.700 -0.126 0.000 1.040 38 T CA 1.434 63.454 62.100 -0.133 0.000 1.141 38 T CB -0.446 68.363 68.868 -0.099 0.000 0.868 38 T HN 0.289 nan 8.240 nan 0.000 0.444 39 V N 2.423 122.245 119.914 -0.153 0.000 2.343 39 V HA -0.186 3.921 4.120 -0.020 0.000 0.247 39 V C 2.985 179.017 176.094 -0.104 0.000 1.051 39 V CA 2.197 64.427 62.300 -0.116 0.000 1.036 39 V CB -1.405 30.350 31.823 -0.114 0.000 0.654 39 V HN 0.718 nan 8.190 nan 0.000 0.451 40 T N -2.022 112.442 114.554 -0.150 0.000 2.951 40 T HA -0.123 4.215 4.350 -0.020 0.000 0.268 40 T C 1.681 176.360 174.700 -0.035 0.000 1.073 40 T CA 1.204 63.257 62.100 -0.078 0.000 1.134 40 T CB -0.501 68.334 68.868 -0.055 0.000 0.884 40 T HN 0.376 nan 8.240 nan 0.000 0.479 41 N N 1.211 119.880 118.700 -0.052 0.000 2.205 41 N HA -0.060 4.667 4.740 -0.020 0.000 0.186 41 N C 1.785 177.283 175.510 -0.019 0.000 1.015 41 N CA 1.105 54.140 53.050 -0.025 0.000 0.862 41 N CB -0.943 37.525 38.487 -0.033 0.000 0.986 41 N HN 0.536 nan 8.380 nan 0.000 0.429 42 C N 0.445 119.729 119.300 -0.027 0.000 2.437 42 C HA 0.107 4.555 4.460 -0.020 0.000 0.283 42 C C 1.216 176.200 174.990 -0.010 0.000 1.424 42 C CA -0.386 58.620 59.018 -0.020 0.000 1.782 42 C CB -1.226 26.498 27.740 -0.026 0.000 1.833 42 C HN 0.242 nan 8.230 nan 0.000 0.532 43 L N 0.423 121.644 121.223 -0.005 0.000 2.360 43 L HA 0.274 4.602 4.340 -0.020 0.000 0.271 43 L C 0.939 177.818 176.870 0.015 0.000 1.057 43 L CA 0.021 54.865 54.840 0.007 0.000 0.803 43 L CB 1.250 43.317 42.059 0.014 0.000 1.207 43 L HN -0.066 nan 8.230 nan 0.000 0.445 44 S N -0.367 115.345 115.700 0.019 0.000 2.505 44 S HA 0.124 4.581 4.470 -0.020 0.000 0.216 44 S C 0.939 175.556 174.600 0.028 0.000 1.018 44 S CA -0.157 58.055 58.200 0.021 0.000 0.911 44 S CB 0.183 63.393 63.200 0.017 0.000 0.818 44 S HN 0.639 nan 8.310 nan 0.000 0.497 45 N N 1.816 120.537 118.700 0.034 0.000 2.187 45 N HA 0.087 4.814 4.740 -0.020 0.000 0.212 45 N C -0.245 175.293 175.510 0.047 0.000 1.152 45 N CA -0.056 53.017 53.050 0.039 0.000 0.872 45 N CB 0.267 38.779 38.487 0.043 0.000 1.025 45 N HN 0.363 nan 8.380 nan 0.000 0.514 46 N N 1.642 120.371 118.700 0.049 0.000 2.492 46 N HA 0.009 4.737 4.740 -0.020 0.000 0.260 46 N C 0.774 176.324 175.510 0.067 0.000 1.215 46 N CA 0.230 53.315 53.050 0.059 0.000 0.923 46 N CB 1.308 39.827 38.487 0.053 0.000 1.092 46 N HN -0.123 nan 8.380 nan 0.000 0.448 47 V N -0.137 119.832 119.914 0.091 0.000 3.085 47 V HA 0.589 4.697 4.120 -0.020 0.000 0.345 47 V C 0.580 176.754 176.094 0.134 0.000 1.397 47 V CA 0.267 62.632 62.300 0.107 0.000 1.165 47 V CB -0.416 31.474 31.823 0.112 0.000 1.153 47 V HN 0.897 nan 8.190 nan 0.000 0.495 48 G N 0.280 109.106 108.800 0.044 0.000 2.353 48 G HA2 0.355 4.303 3.960 -0.020 0.000 0.424 48 G HA3 0.355 4.303 3.960 -0.020 0.000 0.424 48 G C -1.281 173.364 174.900 -0.424 0.000 1.320 48 G CA -0.122 44.892 45.100 -0.143 0.000 0.995 48 G HN 1.666 nan 8.290 nan 0.000 0.580 49 Y N -2.095 117.849 120.300 -0.593 0.000 2.689 49 Y HA 0.917 5.454 4.550 -0.021 0.000 0.333 49 Y C -0.658 174.987 175.900 -0.424 0.000 1.208 49 Y CA -1.418 56.302 58.100 -0.633 0.000 1.055 49 Y CB 1.624 39.896 38.460 -0.313 0.000 1.304 49 Y HN 0.885 nan 8.280 nan 0.000 0.455 50 R N 1.690 122.110 120.500 -0.132 0.000 2.572 50 R HA 0.733 5.061 4.340 -0.020 0.000 0.273 50 R C -1.622 174.706 176.300 0.046 0.000 1.168 50 R CA -0.549 55.527 56.100 -0.040 0.000 1.021 50 R CB 1.725 32.026 30.300 0.000 0.000 1.249 50 R HN 1.225 nan 8.270 nan 0.000 0.423 51 A N 4.456 127.322 122.820 0.076 0.000 2.450 51 A HA 0.509 4.816 4.320 -0.020 0.000 0.255 51 A C -0.423 177.180 177.584 0.032 0.000 1.096 51 A CA -0.032 52.037 52.037 0.054 0.000 0.778 51 A CB 0.369 19.402 19.000 0.055 0.000 1.031 51 A HN 0.631 nan 8.150 nan 0.000 0.494 52 R N 1.708 122.225 120.500 0.030 0.000 2.626 52 R HA 0.259 4.587 4.340 -0.020 0.000 0.274 52 R C -1.846 174.473 176.300 0.032 0.000 1.031 52 R CA -0.823 55.293 56.100 0.027 0.000 0.898 52 R CB 1.800 32.117 30.300 0.029 0.000 1.222 52 R HN 0.810 nan 8.270 nan 0.000 0.455 53 D N 2.924 123.340 120.400 0.028 0.000 2.365 53 D HA 0.151 4.778 4.640 -0.020 0.000 0.237 53 D C 0.853 177.183 176.300 0.049 0.000 1.190 53 D CA -0.216 53.804 54.000 0.032 0.000 0.867 53 D CB 0.755 41.566 40.800 0.019 0.000 1.050 53 D HN 0.463 nan 8.370 nan 0.000 0.491 54 L N 2.926 124.192 121.223 0.072 0.000 2.552 54 L HA 0.059 4.387 4.340 -0.020 0.000 0.227 54 L C 2.145 179.074 176.870 0.098 0.000 1.146 54 L CA 0.377 55.279 54.840 0.105 0.000 0.858 54 L CB -0.131 42.021 42.059 0.155 0.000 0.969 54 L HN 0.424 nan 8.230 nan 0.000 0.451 55 A N -0.871 121.994 122.820 0.075 0.000 2.119 55 A HA -0.059 4.249 4.320 -0.020 0.000 0.217 55 A C 1.469 179.092 177.584 0.065 0.000 1.153 55 A CA 0.548 52.625 52.037 0.067 0.000 0.692 55 A CB -0.126 18.904 19.000 0.050 0.000 0.799 55 A HN 0.267 nan 8.150 nan 0.000 0.458 56 S N -0.180 115.547 115.700 0.046 0.000 2.411 56 S HA 0.328 4.786 4.470 -0.020 0.000 0.294 56 S C 1.107 175.714 174.600 0.011 0.000 1.115 56 S CA -0.054 58.149 58.200 0.005 0.000 1.071 56 S CB 0.092 63.271 63.200 -0.035 0.000 0.967 56 S HN 0.686 nan 8.310 nan 0.000 0.488 57 H N 4.303 123.393 119.070 0.034 0.000 2.422 57 H HA -0.112 4.442 4.556 -0.004 0.000 0.298 57 H C 1.563 176.915 175.328 0.039 0.000 1.098 57 H CA 2.060 58.129 56.048 0.036 0.000 1.315 57 H CB -0.264 29.511 29.762 0.022 0.000 1.382 57 H HN 0.606 nan 8.280 nan 0.000 0.523 58 Q N 0.821 120.322 119.800 -0.498 0.000 2.050 58 Q HA -0.107 4.221 4.340 -0.020 0.000 0.202 58 Q C 2.286 178.239 176.000 -0.079 0.000 0.980 58 Q CA 1.881 57.529 55.803 -0.258 0.000 0.840 58 Q CB -0.036 28.530 28.738 -0.287 0.000 0.898 58 Q HN 0.703 nan 8.270 nan 0.000 0.424 59 E N -0.207 119.956 120.200 -0.062 0.000 2.153 59 E HA -0.132 4.206 4.350 -0.020 0.000 0.194 59 E C 1.933 178.551 176.600 0.030 0.000 0.988 59 E CA 1.181 57.575 56.400 -0.011 0.000 0.811 59 E CB 0.065 29.761 29.700 -0.006 0.000 0.746 59 E HN 0.161 nan 8.360 nan 0.000 0.466 60 V N 1.834 121.791 119.914 0.071 0.000 2.379 60 V HA -0.220 3.888 4.120 -0.020 0.000 0.245 60 V C 2.485 178.703 176.094 0.207 0.000 1.044 60 V CA 1.828 64.218 62.300 0.151 0.000 1.036 60 V CB -0.472 31.470 31.823 0.199 0.000 0.664 60 V HN 0.327 nan 8.190 nan 0.000 0.453 61 E N 0.471 120.763 120.200 0.152 0.000 2.085 61 E HA -0.324 4.014 4.350 -0.020 0.000 0.194 61 E C 2.108 178.774 176.600 0.110 0.000 0.994 61 E CA 1.960 58.445 56.400 0.141 0.000 0.801 61 E CB -0.164 29.599 29.700 0.105 0.000 0.743 61 E HN 0.710 nan 8.360 nan 0.000 0.453 62 Q N 0.278 120.114 119.800 0.059 0.000 2.119 62 Q HA -0.138 4.189 4.340 -0.020 0.000 0.201 62 Q C 2.399 178.400 176.000 0.002 0.000 0.972 62 Q CA 1.350 57.168 55.803 0.025 0.000 0.847 62 Q CB -0.204 28.537 28.738 0.006 0.000 0.903 62 Q HN 0.288 nan 8.270 nan 0.000 0.433 63 L N -0.210 120.996 121.223 -0.028 0.000 2.013 63 L HA -0.193 4.135 4.340 -0.020 0.000 0.212 63 L C 1.690 178.392 176.870 -0.279 0.000 1.073 63 L CA 1.889 56.631 54.840 -0.164 0.000 0.753 63 L CB -0.394 41.499 42.059 -0.276 0.000 0.890 63 L HN 0.100 nan 8.230 nan 0.000 0.432 64 F N -0.517 119.452 119.950 0.032 0.000 2.335 64 F HA 0.011 4.528 4.527 -0.018 0.000 0.296 64 F C 2.477 178.282 175.800 0.008 0.000 1.091 64 F CA 1.009 59.030 58.000 0.034 0.000 1.399 64 F CB -0.504 38.536 39.000 0.067 0.000 1.067 64 F HN 0.153 nan 8.300 nan 0.000 0.520 65 E N 0.677 120.957 120.200 0.134 0.000 2.077 65 E HA -0.258 4.079 4.350 -0.020 0.000 0.193 65 E C 2.111 178.723 176.600 0.021 0.000 0.989 65 E CA 1.370 57.809 56.400 0.064 0.000 0.800 65 E CB -0.276 29.448 29.700 0.040 0.000 0.746 65 E HN 0.430 nan 8.360 nan 0.000 0.452 66 Q N -0.531 119.260 119.800 -0.015 0.000 2.291 66 Q HA -0.015 4.312 4.340 -0.020 0.000 0.205 66 Q C 0.001 175.946 176.000 -0.093 0.000 0.970 66 Q CA 0.159 55.934 55.803 -0.047 0.000 0.876 66 Q CB 0.027 28.738 28.738 -0.045 0.000 0.935 66 Q HN 0.264 nan 8.270 nan 0.000 0.455 67 L N 2.144 123.293 121.223 -0.123 0.000 2.416 67 L HA -0.028 4.299 4.340 -0.020 0.000 0.272 67 L C 0.998 177.827 176.870 -0.067 0.000 1.161 67 L CA -0.485 54.252 54.840 -0.171 0.000 0.845 67 L CB 0.618 42.576 42.059 -0.169 0.000 1.119 67 L HN 0.329 nan 8.230 nan 0.000 0.464 68 D N -0.052 120.298 120.400 -0.084 0.000 2.234 68 D HA -0.054 4.574 4.640 -0.020 0.000 0.205 68 D C 0.564 176.852 176.300 -0.021 0.000 0.962 68 D CA 0.421 54.398 54.000 -0.039 0.000 0.855 68 D CB 0.106 40.882 40.800 -0.039 0.000 0.951 68 D HN 0.444 nan 8.370 nan 0.000 0.500 69 S N -0.453 115.226 115.700 -0.035 0.000 2.638 69 S HA 0.589 5.047 4.470 -0.020 0.000 0.302 69 S C 0.016 174.591 174.600 -0.042 0.000 1.096 69 S CA -1.073 57.108 58.200 -0.032 0.000 0.953 69 S CB 1.637 64.809 63.200 -0.048 0.000 1.107 69 S HN 0.080 nan 8.310 nan 0.000 0.503 70 I N 3.091 123.620 120.570 -0.069 0.000 2.436 70 I HA 0.234 4.392 4.170 -0.020 0.000 0.289 70 I C -1.917 174.037 176.117 -0.272 0.000 1.083 70 I CA -1.782 59.398 61.300 -0.200 0.000 1.372 70 I CB 0.383 38.310 38.000 -0.122 0.000 1.408 70 I HN 0.477 nan 8.210 nan 0.000 0.516 71 P HA 0.043 nan 4.420 nan 0.000 0.269 71 P C 0.460 177.619 177.300 -0.235 0.000 1.209 71 P CA -0.235 62.713 63.100 -0.253 0.000 0.776 71 P CB 0.922 32.502 31.700 -0.201 0.000 0.876 72 S N 0.340 115.950 115.700 -0.149 0.000 2.458 72 S HA 0.084 4.542 4.470 -0.020 0.000 0.223 72 S C 0.566 175.101 174.600 -0.109 0.000 1.019 72 S CA 0.455 58.583 58.200 -0.120 0.000 0.937 72 S CB -0.331 62.819 63.200 -0.084 0.000 0.788 72 S HN 0.547 nan 8.310 nan 0.000 0.511 73 T N 1.380 115.868 114.554 -0.111 0.000 2.993 73 T HA 0.617 4.955 4.350 -0.020 0.000 0.312 73 T C -1.510 173.153 174.700 -0.061 0.000 1.115 73 T CA -0.572 61.477 62.100 -0.086 0.000 1.027 73 T CB 2.161 70.964 68.868 -0.109 0.000 1.116 73 T HN 0.038 nan 8.240 nan 0.000 0.464 74 V N 2.937 122.846 119.914 -0.008 0.000 2.483 74 V HA 0.531 4.638 4.120 -0.020 0.000 0.297 74 V C -0.465 175.683 176.094 0.090 0.000 1.027 74 V CA -0.788 61.551 62.300 0.065 0.000 0.855 74 V CB 1.910 33.807 31.823 0.122 0.000 0.995 74 V HN 0.736 nan 8.190 nan 0.000 0.424 75 V N 4.089 124.068 119.914 0.108 0.000 2.328 75 V HA 0.329 4.437 4.120 -0.020 0.000 0.278 75 V C -0.372 175.823 176.094 0.168 0.000 1.021 75 V CA -0.597 61.782 62.300 0.131 0.000 0.838 75 V CB 1.123 33.028 31.823 0.137 0.000 0.999 75 V HN 0.936 nan 8.190 nan 0.000 0.447 76 H N 3.754 122.872 119.070 0.080 0.000 2.741 76 H HA 0.382 4.929 4.556 -0.014 0.000 0.282 76 H C 0.902 176.270 175.328 0.067 0.000 1.122 76 H CA 0.207 56.303 56.048 0.081 0.000 1.293 76 H CB 1.224 31.031 29.762 0.075 0.000 1.415 76 H HN 0.645 nan 8.280 nan 0.000 0.472 77 S N 3.194 118.747 115.700 -0.245 0.000 2.650 77 S HA 0.399 4.857 4.470 -0.020 0.000 0.240 77 S C 0.683 175.132 174.600 -0.252 0.000 1.007 77 S CA -0.150 57.935 58.200 -0.191 0.000 0.984 77 S CB 0.043 63.217 63.200 -0.044 0.000 0.910 77 S HN 0.663 nan 8.310 nan 0.000 0.509 78 A N 0.685 123.217 122.820 -0.481 0.000 2.462 78 A HA 0.729 5.037 4.320 -0.020 0.000 0.243 78 A C 0.811 178.321 177.584 -0.123 0.000 1.076 78 A CA 0.323 52.217 52.037 -0.238 0.000 0.773 78 A CB -0.233 18.675 19.000 -0.152 0.000 1.010 78 A HN 1.329 nan 8.150 nan 0.000 0.493 79 G N -0.323 108.474 108.800 -0.004 0.000 2.322 79 G HA2 0.657 4.605 3.960 -0.020 0.000 0.295 79 G HA3 0.657 4.605 3.960 -0.020 0.000 0.295 79 G C -0.789 174.168 174.900 0.095 0.000 1.369 79 G CA 0.234 45.376 45.100 0.070 0.000 0.821 79 G HN 2.167 nan 8.290 nan 0.000 0.536 80 S N -1.661 114.129 115.700 0.150 0.000 2.567 80 S HA 0.855 5.313 4.470 -0.020 0.000 0.270 80 S C -0.158 174.539 174.600 0.161 0.000 1.152 80 S CA 0.079 58.353 58.200 0.124 0.000 0.835 80 S CB 1.426 64.668 63.200 0.069 0.000 1.115 80 S HN 2.192 nan 8.310 nan 0.000 0.459 81 G N -0.126 108.693 108.800 0.032 0.000 2.441 81 G HA2 0.716 4.663 3.960 -0.020 0.000 0.334 81 G HA3 0.716 4.663 3.960 -0.020 0.000 0.334 81 G C -1.887 172.804 174.900 -0.348 0.000 1.161 81 G CA -0.904 44.009 45.100 -0.311 0.000 0.935 81 G HN 1.213 nan 8.290 nan 0.000 0.488 82 Y N 0.118 119.736 120.300 -1.137 0.000 2.409 82 Y HA 0.582 5.120 4.550 -0.021 0.000 0.321 82 Y C -2.023 173.291 175.900 -0.977 0.000 1.209 82 Y CA -1.533 56.147 58.100 -0.699 0.000 1.086 82 Y CB 1.094 39.381 38.460 -0.288 0.000 1.320 82 Y HN 0.515 nan 8.280 nan 0.000 0.440 83 F N 3.063 122.677 119.950 -0.560 0.000 2.629 83 F HA 0.947 5.462 4.527 -0.019 0.000 0.316 83 F C 0.473 175.996 175.800 -0.462 0.000 1.081 83 F CA -0.626 57.145 58.000 -0.382 0.000 0.954 83 F CB 2.478 41.337 39.000 -0.234 0.000 1.337 83 F HN 0.755 nan 8.300 nan 0.000 0.474 84 G N 0.480 109.249 108.800 -0.052 0.000 2.317 84 G HA2 0.193 4.141 3.960 -0.020 0.000 0.445 84 G HA3 0.193 4.141 3.960 -0.020 0.000 0.445 84 G C -1.824 173.053 174.900 -0.038 0.000 1.486 84 G CA -1.373 43.674 45.100 -0.089 0.000 0.991 84 G HN 0.707 nan 8.290 nan 0.000 0.660 85 L N 1.146 122.356 121.223 -0.022 0.000 2.485 85 L HA 0.120 4.448 4.340 -0.020 0.000 0.275 85 L C 2.151 179.019 176.870 -0.004 0.000 1.207 85 L CA -0.644 54.192 54.840 -0.006 0.000 0.855 85 L CB 0.622 42.679 42.059 -0.004 0.000 1.114 85 L HN 0.670 nan 8.230 nan 0.000 0.485 86 L N 2.926 124.153 121.223 0.005 0.000 2.042 86 L HA -0.248 4.080 4.340 -0.020 0.000 0.210 86 L C 2.613 179.495 176.870 0.021 0.000 1.076 86 L CA 1.765 56.614 54.840 0.015 0.000 0.749 86 L CB -0.693 41.372 42.059 0.011 0.000 0.893 86 L HN 0.861 nan 8.230 nan 0.000 0.432 87 Q N -1.110 118.699 119.800 0.014 0.000 2.226 87 Q HA -0.198 4.130 4.340 -0.020 0.000 0.204 87 Q C 1.267 177.280 176.000 0.022 0.000 0.975 87 Q CA 1.511 57.324 55.803 0.016 0.000 0.866 87 Q CB -0.573 28.171 28.738 0.010 0.000 0.915 87 Q HN 0.570 nan 8.270 nan 0.000 0.440 88 E N 1.041 121.252 120.200 0.018 0.000 2.474 88 E HA 0.094 4.432 4.350 -0.020 0.000 0.194 88 E C 0.107 176.734 176.600 0.046 0.000 1.041 88 E CA 0.093 56.505 56.400 0.021 0.000 0.874 88 E CB 0.235 29.936 29.700 0.003 0.000 0.914 88 E HN 0.547 nan 8.360 nan 0.000 0.498 89 Q N 1.194 121.031 119.800 0.062 0.000 2.340 89 Q HA 0.085 4.413 4.340 -0.020 0.000 0.249 89 Q C -0.161 175.951 176.000 0.186 0.000 0.957 89 Q CA -0.127 55.778 55.803 0.169 0.000 0.882 89 Q CB 0.746 29.604 28.738 0.201 0.000 1.235 89 Q HN -0.090 nan 8.270 nan 0.000 0.439 90 D N 2.286 122.841 120.400 0.257 0.000 2.295 90 D HA 0.137 4.765 4.640 -0.020 0.000 0.248 90 D C -1.963 174.359 176.300 0.036 0.000 1.154 90 D CA -2.325 51.741 54.000 0.109 0.000 0.857 90 D CB 1.454 42.301 40.800 0.078 0.000 1.117 90 D HN 0.146 nan 8.370 nan 0.000 0.468 91 P HA -0.102 nan 4.420 nan 0.000 0.219 91 P C 0.747 178.022 177.300 -0.042 0.000 1.146 91 P CA 1.026 64.125 63.100 -0.002 0.000 0.808 91 P CB 0.334 32.036 31.700 0.003 0.000 0.779 92 E N -0.586 119.581 120.200 -0.056 0.000 2.150 92 E HA -0.169 4.169 4.350 -0.020 0.000 0.193 92 E C 2.099 178.612 176.600 -0.146 0.000 0.985 92 E CA 0.788 57.142 56.400 -0.077 0.000 0.814 92 E CB -0.228 29.439 29.700 -0.055 0.000 0.752 92 E HN 0.398 nan 8.360 nan 0.000 0.466 93 Q N 0.121 119.770 119.800 -0.252 0.000 2.187 93 Q HA -0.059 4.268 4.340 -0.020 0.000 0.199 93 Q C 2.324 178.049 176.000 -0.460 0.000 0.957 93 Q CA 0.680 56.180 55.803 -0.505 0.000 0.857 93 Q CB 0.066 28.154 28.738 -1.083 0.000 0.929 93 Q HN 0.385 nan 8.270 nan 0.000 0.453 94 I N 1.119 121.534 120.570 -0.259 0.000 2.163 94 I HA -0.325 3.832 4.170 -0.020 0.000 0.243 94 I C 2.649 178.726 176.117 -0.068 0.000 1.085 94 I CA 1.382 62.633 61.300 -0.081 0.000 1.347 94 I CB -0.280 37.728 38.000 0.014 0.000 1.044 94 I HN 0.179 nan 8.210 nan 0.000 0.408 95 Q N 1.010 120.768 119.800 -0.069 0.000 2.096 95 Q HA -0.188 4.140 4.340 -0.020 0.000 0.204 95 Q C 2.066 178.037 176.000 -0.048 0.000 0.982 95 Q CA 2.582 58.359 55.803 -0.044 0.000 0.850 95 Q CB -0.577 28.140 28.738 -0.036 0.000 0.901 95 Q HN 0.407 nan 8.270 nan 0.000 0.422 96 T N 0.974 115.477 114.554 -0.084 0.000 2.746 96 T HA -0.144 4.193 4.350 -0.020 0.000 0.267 96 T C 1.609 176.278 174.700 -0.051 0.000 1.039 96 T CA 1.205 63.262 62.100 -0.073 0.000 1.142 96 T CB -0.403 68.398 68.868 -0.112 0.000 0.866 96 T HN 0.259 nan 8.240 nan 0.000 0.444 97 L N 0.846 122.027 121.223 -0.071 0.000 2.042 97 L HA -0.030 4.297 4.340 -0.020 0.000 0.210 97 L C 2.153 179.037 176.870 0.024 0.000 1.076 97 L CA 1.565 56.401 54.840 -0.007 0.000 0.749 97 L CB -0.505 41.564 42.059 0.016 0.000 0.893 97 L HN 0.284 nan 8.230 nan 0.000 0.432 98 I N -0.837 119.741 120.570 0.013 0.000 2.226 98 I HA -0.293 3.865 4.170 -0.020 0.000 0.245 98 I C 2.347 178.483 176.117 0.032 0.000 1.100 98 I CA 1.376 62.691 61.300 0.024 0.000 1.374 98 I CB -0.372 37.638 38.000 0.017 0.000 1.057 98 I HN 0.328 nan 8.210 nan 0.000 0.413 99 E N 0.827 121.041 120.200 0.022 0.000 2.051 99 E HA -0.213 4.125 4.350 -0.020 0.000 0.192 99 E C 1.866 178.496 176.600 0.050 0.000 0.991 99 E CA 1.346 57.765 56.400 0.032 0.000 0.799 99 E CB -0.146 29.566 29.700 0.020 0.000 0.748 99 E HN 0.453 nan 8.360 nan 0.000 0.449 100 N N 0.379 119.106 118.700 0.046 0.000 2.331 100 N HA -0.061 4.666 4.740 -0.020 0.000 0.180 100 N C 1.220 176.784 175.510 0.090 0.000 1.019 100 N CA 0.802 53.889 53.050 0.062 0.000 0.881 100 N CB -0.049 38.467 38.487 0.048 0.000 0.972 100 N HN 0.211 nan 8.380 nan 0.000 0.435 101 N N -0.255 118.497 118.700 0.087 0.000 2.591 101 N HA 0.026 4.754 4.740 -0.020 0.000 0.200 101 N C 1.521 177.095 175.510 0.108 0.000 1.040 101 N CA 0.086 53.197 53.050 0.102 0.000 0.911 101 N CB 0.004 38.535 38.487 0.073 0.000 1.259 101 N HN 0.051 nan 8.380 nan 0.000 0.438 102 L N 1.569 122.837 121.223 0.075 0.000 2.084 102 L HA 0.186 4.514 4.340 -0.020 0.000 0.202 102 L C 2.108 179.014 176.870 0.059 0.000 1.074 102 L CA 1.601 56.478 54.840 0.062 0.000 0.757 102 L CB -0.903 41.184 42.059 0.047 0.000 0.918 102 L HN -0.055 nan 8.230 nan 0.000 0.444 103 S N -0.258 115.478 115.700 0.059 0.000 2.368 103 S HA -0.194 4.264 4.470 -0.020 0.000 0.225 103 S C 2.096 176.738 174.600 0.070 0.000 1.030 103 S CA 1.479 59.713 58.200 0.057 0.000 0.999 103 S CB -0.619 62.615 63.200 0.057 0.000 0.844 103 S HN 0.755 nan 8.310 nan 0.000 0.459 104 S N 2.709 118.471 115.700 0.103 0.000 2.359 104 S HA -0.087 4.371 4.470 -0.020 0.000 0.224 104 S C 2.089 176.734 174.600 0.074 0.000 1.035 104 S CA 1.102 59.393 58.200 0.151 0.000 1.018 104 S CB -0.781 62.558 63.200 0.232 0.000 0.876 104 S HN 0.513 nan 8.310 nan 0.000 0.448 105 A N 1.855 124.701 122.820 0.044 0.000 1.902 105 A HA 0.092 4.400 4.320 -0.020 0.000 0.217 105 A C 2.272 179.765 177.584 -0.151 0.000 1.181 105 A CA 1.458 53.370 52.037 -0.209 0.000 0.623 105 A CB -0.872 18.115 19.000 -0.021 0.000 0.818 105 A HN 0.601 nan 8.150 nan 0.000 0.443 106 I N 0.064 120.607 120.570 -0.044 0.000 2.142 106 I HA -0.292 3.866 4.170 -0.020 0.000 0.240 106 I C 2.235 178.334 176.117 -0.029 0.000 1.078 106 I CA 1.420 62.702 61.300 -0.031 0.000 1.343 106 I CB -0.505 37.494 38.000 -0.003 0.000 1.046 106 I HN 0.308 nan 8.210 nan 0.000 0.405 107 N N 0.542 119.247 118.700 0.007 0.000 2.104 107 N HA -0.139 4.589 4.740 -0.020 0.000 0.190 107 N C 1.895 177.426 175.510 0.035 0.000 1.024 107 N CA 1.259 54.336 53.050 0.045 0.000 0.853 107 N CB -0.553 37.994 38.487 0.100 0.000 1.008 107 N HN 0.177 nan 8.380 nan 0.000 0.424 108 V N 1.175 121.093 119.914 0.007 0.000 2.307 108 V HA -0.146 3.962 4.120 -0.020 0.000 0.245 108 V C 2.332 178.377 176.094 -0.083 0.000 1.045 108 V CA 1.005 63.321 62.300 0.027 0.000 1.024 108 V CB -0.477 31.340 31.823 -0.010 0.000 0.651 108 V HN 0.171 nan 8.190 nan 0.000 0.449 109 L N 0.249 121.393 121.223 -0.130 0.000 2.056 109 L HA -0.082 4.246 4.340 -0.020 0.000 0.207 109 L C 2.562 179.370 176.870 -0.103 0.000 1.078 109 L CA 1.958 56.729 54.840 -0.115 0.000 0.749 109 L CB -0.799 41.197 42.059 -0.104 0.000 0.901 109 L HN 0.218 nan 8.230 nan 0.000 0.433 110 R N -0.624 119.826 120.500 -0.083 0.000 2.083 110 R HA -0.249 4.078 4.340 -0.020 0.000 0.237 110 R C 2.243 178.473 176.300 -0.117 0.000 1.137 110 R CA 1.848 57.899 56.100 -0.081 0.000 0.951 110 R CB -0.221 30.046 30.300 -0.056 0.000 0.851 110 R HN 0.371 nan 8.270 nan 0.000 0.434 111 E N 0.490 120.615 120.200 -0.125 0.000 2.077 111 E HA -0.142 4.196 4.350 -0.020 0.000 0.193 111 E C 1.964 178.335 176.600 -0.382 0.000 0.989 111 E CA 1.317 57.596 56.400 -0.201 0.000 0.800 111 E CB -0.191 29.431 29.700 -0.130 0.000 0.746 111 E HN 0.408 nan 8.360 nan 0.000 0.452 112 L N -0.676 120.322 121.223 -0.375 0.000 2.017 112 L HA -0.175 4.153 4.340 -0.020 0.000 0.208 112 L C 2.406 179.165 176.870 -0.186 0.000 1.073 112 L CA 1.021 55.688 54.840 -0.288 0.000 0.745 112 L CB -0.549 41.414 42.059 -0.160 0.000 0.894 112 L HN 0.087 nan 8.230 nan 0.000 0.432 113 V N -0.104 119.723 119.914 -0.145 0.000 2.358 113 V HA -0.290 3.817 4.120 -0.020 0.000 0.246 113 V C 2.565 178.575 176.094 -0.141 0.000 1.047 113 V CA 1.711 63.948 62.300 -0.105 0.000 1.035 113 V CB -0.484 31.293 31.823 -0.077 0.000 0.658 113 V HN 0.405 nan 8.190 nan 0.000 0.452 114 K N -0.147 120.146 120.400 -0.177 0.000 2.044 114 K HA -0.210 4.098 4.320 -0.020 0.000 0.210 114 K C 2.373 178.828 176.600 -0.242 0.000 1.049 114 K CA 1.824 58.004 56.287 -0.179 0.000 0.927 114 K CB -0.072 32.325 32.500 -0.172 0.000 0.713 114 K HN 0.370 nan 8.250 nan 0.000 0.443 115 R N -1.717 118.524 120.500 -0.431 0.000 2.156 115 R HA -0.004 4.324 4.340 -0.020 0.000 0.207 115 R C 0.845 176.835 176.300 -0.517 0.000 1.040 115 R CA 0.874 56.595 56.100 -0.632 0.000 1.013 115 R CB 0.319 29.863 30.300 -1.260 0.000 0.931 115 R HN 0.240 nan 8.270 nan 0.000 0.465 116 Y N 0.246 120.481 120.300 -0.109 0.000 2.672 116 Y HA 0.184 4.724 4.550 -0.018 0.000 0.252 116 Y C 1.284 177.134 175.900 -0.083 0.000 1.132 116 Y CA -0.907 57.136 58.100 -0.095 0.000 1.228 116 Y CB 0.098 38.488 38.460 -0.115 0.000 1.310 116 Y HN -0.067 nan 8.280 nan 0.000 0.549 117 K N -0.161 120.255 120.400 0.026 0.000 2.211 117 K HA -0.143 4.164 4.320 -0.020 0.000 0.204 117 K C 0.029 176.630 176.600 0.002 0.000 1.047 117 K CA 2.029 58.316 56.287 0.001 0.000 0.935 117 K CB -0.086 32.398 32.500 -0.028 0.000 0.728 117 K HN 0.124 nan 8.250 nan 0.000 0.452 118 D N 0.984 121.389 120.400 0.009 0.000 2.336 118 D HA 0.064 4.691 4.640 -0.020 0.000 0.228 118 D C -0.099 176.208 176.300 0.012 0.000 1.120 118 D CA 0.359 54.361 54.000 0.003 0.000 0.839 118 D CB 0.413 41.211 40.800 -0.002 0.000 0.932 118 D HN 0.258 nan 8.370 nan 0.000 0.509 119 Q N 0.529 120.344 119.800 0.024 0.000 2.387 119 Q HA 0.295 4.623 4.340 -0.020 0.000 0.273 119 Q C -2.399 173.586 176.000 -0.026 0.000 1.089 119 Q CA -1.974 53.834 55.803 0.007 0.000 0.824 119 Q CB 2.382 31.136 28.738 0.027 0.000 1.367 119 Q HN -0.062 nan 8.270 nan 0.000 0.443 120 P HA 0.067 nan 4.420 nan 0.000 0.225 120 P C -0.317 176.935 177.300 -0.081 0.000 1.768 120 P CA 0.058 63.120 63.100 -0.064 0.000 0.943 120 P CB -0.251 31.413 31.700 -0.059 0.000 1.936 121 V N 2.024 121.889 119.914 -0.083 0.000 2.498 121 V HA 0.176 4.283 4.120 -0.020 0.000 0.279 121 V C 0.775 176.820 176.094 -0.082 0.000 1.048 121 V CA -0.483 61.757 62.300 -0.100 0.000 0.967 121 V CB 0.749 32.496 31.823 -0.126 0.000 0.988 121 V HN 0.242 nan 8.190 nan 0.000 0.473 122 N N 3.497 122.154 118.700 -0.073 0.000 2.414 122 N HA 0.309 5.036 4.740 -0.020 0.000 0.256 122 N C -0.671 174.827 175.510 -0.021 0.000 1.029 122 N CA -0.148 52.873 53.050 -0.049 0.000 0.948 122 N CB 1.804 40.276 38.487 -0.025 0.000 1.102 122 N HN 0.426 nan 8.380 nan 0.000 0.496 123 V N 3.057 122.967 119.914 -0.008 0.000 2.328 123 V HA 0.239 4.347 4.120 -0.020 0.000 0.278 123 V C 0.229 176.346 176.094 0.038 0.000 1.021 123 V CA -0.750 61.560 62.300 0.017 0.000 0.838 123 V CB 1.520 33.345 31.823 0.004 0.000 0.999 123 V HN 0.261 nan 8.190 nan 0.000 0.447 124 V N 6.580 126.531 119.914 0.062 0.000 2.318 124 V HA 0.400 4.508 4.120 -0.020 0.000 0.271 124 V C 0.153 176.294 176.094 0.077 0.000 1.030 124 V CA -0.362 61.978 62.300 0.067 0.000 0.844 124 V CB 1.244 33.121 31.823 0.090 0.000 1.015 124 V HN 0.720 nan 8.190 nan 0.000 0.460 125 M N 6.305 125.927 119.600 0.037 0.000 2.061 125 M HA 0.503 4.971 4.480 -0.020 0.000 0.346 125 M C -0.499 175.791 176.300 -0.017 0.000 1.112 125 M CA -0.122 55.211 55.300 0.054 0.000 1.021 125 M CB 1.213 33.825 32.600 0.020 0.000 1.530 125 M HN 0.388 nan 8.290 nan 0.000 0.437 126 I N 4.220 124.808 120.570 0.029 0.000 2.342 126 I HA 0.283 4.441 4.170 -0.020 0.000 0.291 126 I C 0.534 176.641 176.117 -0.017 0.000 1.010 126 I CA -0.014 61.268 61.300 -0.029 0.000 1.308 126 I CB 1.119 39.121 38.000 0.003 0.000 1.400 126 I HN 0.755 nan 8.210 nan 0.000 0.488 127 M N 3.078 122.632 119.600 -0.077 0.000 2.332 127 M HA 0.423 4.890 4.480 -0.020 0.000 0.209 127 M C 0.058 176.406 176.300 0.080 0.000 1.547 127 M CA -0.229 55.065 55.300 -0.010 0.000 1.863 127 M CB 0.949 33.519 32.600 -0.050 0.000 1.098 127 M HN 0.560 nan 8.290 nan 0.000 0.896 128 S N -1.023 114.783 115.700 0.176 0.000 2.614 128 S HA 0.146 4.604 4.470 -0.020 0.000 0.280 128 S C 0.259 175.035 174.600 0.294 0.000 1.111 128 S CA -0.043 58.299 58.200 0.238 0.000 0.847 128 S CB 0.756 64.107 63.200 0.251 0.000 1.079 128 S HN 0.690 nan 8.310 nan 0.000 0.452 129 T N 1.112 115.811 114.554 0.240 0.000 2.946 129 T HA -0.017 4.321 4.350 -0.020 0.000 0.271 129 T C 1.869 176.661 174.700 0.154 0.000 1.104 129 T CA 1.477 63.668 62.100 0.152 0.000 1.114 129 T CB -0.628 68.307 68.868 0.112 0.000 0.867 129 T HN 1.064 nan 8.240 nan 0.000 0.513 130 A N 1.282 124.246 122.820 0.241 0.000 2.125 130 A HA 0.434 4.742 4.320 -0.020 0.000 0.219 130 A C 2.625 180.381 177.584 0.288 0.000 1.156 130 A CA 1.242 53.456 52.037 0.296 0.000 0.671 130 A CB -1.014 18.226 19.000 0.400 0.000 0.794 130 A HN 0.742 nan 8.150 nan 0.000 0.459 131 A N -1.107 121.795 122.820 0.138 0.000 2.167 131 A HA -0.028 4.280 4.320 -0.020 0.000 0.214 131 A C 1.928 179.171 177.584 -0.568 0.000 1.151 131 A CA 1.128 53.134 52.037 -0.053 0.000 0.735 131 A CB -0.161 18.915 19.000 0.127 0.000 0.802 131 A HN 0.618 nan 8.150 nan 0.000 0.467 132 Q N -0.915 118.665 119.800 -0.367 0.000 2.280 132 Q HA 0.097 4.425 4.340 -0.020 0.000 0.228 132 Q C -0.049 175.801 176.000 -0.249 0.000 0.857 132 Q CA 0.238 55.755 55.803 -0.476 0.000 0.939 132 Q CB 0.476 28.971 28.738 -0.405 0.000 1.114 132 Q HN 0.951 nan 8.270 nan 0.000 0.514 133 Q N 0.388 120.246 119.800 0.097 0.000 2.435 133 Q HA 0.538 4.866 4.340 -0.020 0.000 0.282 133 Q C -3.016 173.306 176.000 0.537 0.000 1.020 133 Q CA -2.206 53.777 55.803 0.301 0.000 0.820 133 Q CB 2.255 31.078 28.738 0.142 0.000 1.436 133 Q HN -0.252 nan 8.270 nan 0.000 0.395 134 P HA 0.249 nan 4.420 nan 0.000 0.277 134 P C -1.353 176.040 177.300 0.154 0.000 1.240 134 P CA -0.331 62.890 63.100 0.201 0.000 0.798 134 P CB 0.852 32.593 31.700 0.067 0.000 0.979 135 K N 0.994 121.468 120.400 0.124 0.000 2.565 135 K HA 0.566 4.873 4.320 -0.020 0.000 0.249 135 K C -0.526 176.122 176.600 0.080 0.000 0.958 135 K CA -0.718 55.635 56.287 0.110 0.000 0.806 135 K CB 2.092 34.684 32.500 0.153 0.000 1.194 135 K HN 0.488 nan 8.250 nan 0.000 0.434 136 A N 2.757 125.607 122.820 0.050 0.000 2.587 136 A HA -0.082 4.225 4.320 -0.020 0.000 0.235 136 A C 0.363 177.975 177.584 0.048 0.000 1.044 136 A CA 0.834 52.892 52.037 0.035 0.000 0.754 136 A CB -0.227 18.784 19.000 0.018 0.000 0.968 136 A HN 0.985 nan 8.150 nan 0.000 0.509 137 Q N -0.101 119.727 119.800 0.048 0.000 2.416 137 Q HA -0.221 4.107 4.340 -0.020 0.000 0.235 137 Q C -0.086 176.008 176.000 0.156 0.000 0.773 137 Q CA 1.813 57.654 55.803 0.062 0.000 1.286 137 Q CB -1.386 27.369 28.738 0.029 0.000 1.556 137 Q HN 0.976 nan 8.270 nan 0.000 0.650 138 E N -0.678 119.634 120.200 0.187 0.000 2.968 138 E HA 0.090 4.427 4.350 -0.020 0.000 0.202 138 E C 0.989 177.711 176.600 0.205 0.000 0.979 138 E CA 0.637 57.230 56.400 0.322 0.000 1.192 138 E CB 0.627 30.596 29.700 0.448 0.000 1.059 138 E HN 0.377 nan 8.360 nan 0.000 0.470 139 S N 0.445 116.204 115.700 0.099 0.000 2.370 139 S HA -0.225 4.233 4.470 -0.020 0.000 0.226 139 S C 2.209 176.822 174.600 0.021 0.000 1.033 139 S CA 1.950 60.166 58.200 0.026 0.000 1.011 139 S CB -0.754 62.443 63.200 -0.005 0.000 0.852 139 S HN 0.344 nan 8.310 nan 0.000 0.457 140 T N -2.319 112.272 114.554 0.062 0.000 2.985 140 T HA 0.031 4.369 4.350 -0.020 0.000 0.266 140 T C 1.643 176.405 174.700 0.103 0.000 1.076 140 T CA 0.778 62.917 62.100 0.065 0.000 1.135 140 T CB -0.723 68.198 68.868 0.089 0.000 0.890 140 T HN 0.441 nan 8.240 nan 0.000 0.480 141 Y N 1.356 121.656 120.300 -0.000 0.000 2.184 141 Y HA -0.005 4.535 4.550 -0.017 0.000 0.290 141 Y C 2.654 178.626 175.900 0.121 0.000 1.129 141 Y CA 0.310 58.426 58.100 0.027 0.000 1.144 141 Y CB -0.854 37.606 38.460 0.001 0.000 0.995 141 Y HN 0.294 nan 8.280 nan 0.000 0.513 142 C N 0.402 119.802 119.300 0.166 0.000 2.398 142 C HA -0.228 4.220 4.460 -0.020 0.000 0.276 142 C C 3.048 178.040 174.990 0.004 0.000 1.222 142 C CA 1.285 60.370 59.018 0.112 0.000 1.746 142 C CB -1.807 25.939 27.740 0.009 0.000 2.039 142 C HN 0.729 nan 8.230 nan 0.000 0.470 143 A N 0.982 123.760 122.820 -0.070 0.000 1.883 143 A HA -0.157 4.151 4.320 -0.020 0.000 0.217 143 A C 2.334 179.936 177.584 0.031 0.000 1.186 143 A CA 2.802 54.798 52.037 -0.069 0.000 0.624 143 A CB -0.965 18.001 19.000 -0.056 0.000 0.822 143 A HN 0.717 nan 8.150 nan 0.000 0.444 144 V N -2.926 116.996 119.914 0.013 0.000 2.548 144 V HA -0.128 3.980 4.120 -0.020 0.000 0.249 144 V C 2.009 178.115 176.094 0.019 0.000 1.055 144 V CA 2.022 64.331 62.300 0.016 0.000 1.065 144 V CB -0.724 31.102 31.823 0.005 0.000 0.681 144 V HN 0.313 nan 8.190 nan 0.000 0.462 145 K N -0.363 120.018 120.400 -0.031 0.000 2.057 145 K HA -0.103 4.205 4.320 -0.020 0.000 0.206 145 K C 1.801 178.511 176.600 0.185 0.000 1.050 145 K CA 1.702 58.000 56.287 0.018 0.000 0.935 145 K CB -0.698 31.741 32.500 -0.102 0.000 0.715 145 K HN 0.686 nan 8.250 nan 0.000 0.439 146 W N 1.436 122.722 121.300 -0.023 0.000 2.342 146 W HA -0.102 4.541 4.660 -0.028 0.000 0.297 146 W C 2.444 178.972 176.519 0.017 0.000 1.213 146 W CA 1.326 58.677 57.345 0.011 0.000 1.251 146 W CB -0.985 28.479 29.460 0.007 0.000 1.136 146 W HN 0.135 nan 8.180 nan 0.000 0.526 147 A N -0.117 122.845 122.820 0.237 0.000 1.883 147 A HA -0.179 4.129 4.320 -0.020 0.000 0.217 147 A C 2.111 179.754 177.584 0.099 0.000 1.186 147 A CA 2.490 54.609 52.037 0.138 0.000 0.624 147 A CB -1.130 17.926 19.000 0.092 0.000 0.822 147 A HN 0.075 nan 8.150 nan 0.000 0.444 148 V N 0.209 120.177 119.914 0.089 0.000 2.343 148 V HA -0.255 3.853 4.120 -0.020 0.000 0.247 148 V C 2.525 178.656 176.094 0.061 0.000 1.051 148 V CA 2.341 64.679 62.300 0.064 0.000 1.036 148 V CB -0.668 31.192 31.823 0.062 0.000 0.654 148 V HN 0.677 nan 8.190 nan 0.000 0.451 149 K N 0.310 120.757 120.400 0.079 0.000 2.097 149 K HA -0.135 4.172 4.320 -0.020 0.000 0.206 149 K C 2.178 178.807 176.600 0.049 0.000 1.049 149 K CA 1.546 57.877 56.287 0.074 0.000 0.933 149 K CB -0.554 31.978 32.500 0.054 0.000 0.717 149 K HN 0.490 nan 8.250 nan 0.000 0.442 150 G N 1.747 110.581 108.800 0.058 0.000 2.421 150 G HA2 -0.272 3.676 3.960 -0.020 0.000 0.216 150 G HA3 -0.272 3.676 3.960 -0.020 0.000 0.216 150 G C 1.417 176.341 174.900 0.040 0.000 1.171 150 G CA 0.898 46.030 45.100 0.053 0.000 0.775 150 G HN 0.317 nan 8.290 nan 0.000 0.543 151 L N 1.320 122.567 121.223 0.039 0.000 1.971 151 L HA -0.138 4.189 4.340 -0.020 0.000 0.215 151 L C 2.723 179.601 176.870 0.014 0.000 1.072 151 L CA 2.468 57.321 54.840 0.022 0.000 0.758 151 L CB -0.516 41.553 42.059 0.017 0.000 0.889 151 L HN 0.437 nan 8.230 nan 0.000 0.433 152 I N -2.801 117.780 120.570 0.018 0.000 2.315 152 I HA -0.120 4.038 4.170 -0.020 0.000 0.248 152 I C 2.070 178.201 176.117 0.022 0.000 1.117 152 I CA 1.403 62.711 61.300 0.014 0.000 1.404 152 I CB -0.905 37.102 38.000 0.011 0.000 1.071 152 I HN 0.202 nan 8.210 nan 0.000 0.419 153 E N 1.434 121.651 120.200 0.029 0.000 2.150 153 E HA -0.115 4.223 4.350 -0.020 0.000 0.193 153 E C 2.339 178.951 176.600 0.020 0.000 0.985 153 E CA 1.473 57.890 56.400 0.027 0.000 0.814 153 E CB -0.284 29.430 29.700 0.023 0.000 0.752 153 E HN 0.619 nan 8.360 nan 0.000 0.466 154 S N 0.635 116.345 115.700 0.016 0.000 2.357 154 S HA -0.083 4.375 4.470 -0.020 0.000 0.221 154 S C 2.300 176.904 174.600 0.006 0.000 1.031 154 S CA 0.900 59.106 58.200 0.011 0.000 0.982 154 S CB -0.156 63.051 63.200 0.011 0.000 0.853 154 S HN 0.052 nan 8.310 nan 0.000 0.458 155 V N 2.075 121.991 119.914 0.003 0.000 2.407 155 V HA -0.163 3.945 4.120 -0.020 0.000 0.248 155 V C 2.392 178.487 176.094 0.001 0.000 1.055 155 V CA 1.568 63.866 62.300 -0.004 0.000 1.049 155 V CB -0.697 31.119 31.823 -0.013 0.000 0.662 155 V HN 0.340 nan 8.190 nan 0.000 0.455 156 R N -0.237 120.270 120.500 0.011 0.000 2.091 156 R HA -0.138 4.190 4.340 -0.020 0.000 0.238 156 R C 2.266 178.576 176.300 0.016 0.000 1.136 156 R CA 1.517 57.629 56.100 0.020 0.000 0.959 156 R CB -0.441 29.880 30.300 0.036 0.000 0.856 156 R HN 0.440 nan 8.270 nan 0.000 0.437 157 L N 0.400 121.631 121.223 0.013 0.000 2.083 157 L HA -0.174 4.153 4.340 -0.020 0.000 0.209 157 L C 2.014 178.887 176.870 0.004 0.000 1.083 157 L CA 1.396 56.242 54.840 0.010 0.000 0.752 157 L CB -0.408 41.656 42.059 0.008 0.000 0.899 157 L HN 0.259 nan 8.230 nan 0.000 0.433 158 E N 0.170 120.370 120.200 -0.001 0.000 2.204 158 E HA -0.137 4.201 4.350 -0.020 0.000 0.194 158 E C 1.998 178.593 176.600 -0.009 0.000 0.989 158 E CA 0.761 57.157 56.400 -0.007 0.000 0.824 158 E CB 0.008 29.701 29.700 -0.012 0.000 0.756 158 E HN 0.504 nan 8.360 nan 0.000 0.477 159 L N 0.928 122.147 121.223 -0.007 0.000 2.591 159 L HA 0.063 4.391 4.340 -0.020 0.000 0.228 159 L C 0.641 177.507 176.870 -0.006 0.000 1.133 159 L CA -0.091 54.743 54.840 -0.010 0.000 0.880 159 L CB -0.046 42.005 42.059 -0.012 0.000 1.033 159 L HN -0.086 nan 8.230 nan 0.000 0.450 160 K N 1.090 121.490 120.400 0.000 0.000 2.504 160 K HA -0.016 4.292 4.320 -0.020 0.000 0.278 160 K C 1.199 177.798 176.600 -0.002 0.000 1.025 160 K CA 0.971 57.260 56.287 0.003 0.000 1.093 160 K CB 0.157 32.660 32.500 0.005 0.000 0.873 160 K HN 0.342 nan 8.250 nan 0.000 0.483 161 G N 2.789 111.588 108.800 -0.002 0.000 2.162 161 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.260 161 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.260 161 G C -0.147 174.746 174.900 -0.012 0.000 0.976 161 G CA 0.310 45.407 45.100 -0.006 0.000 0.655 161 G HN 0.546 nan 8.290 nan 0.000 0.533 162 K N -0.030 120.360 120.400 -0.017 0.000 2.166 162 K HA 0.476 4.784 4.320 -0.020 0.000 0.245 162 K C -1.453 175.125 176.600 -0.035 0.000 0.967 162 K CA -1.460 54.813 56.287 -0.023 0.000 0.863 162 K CB 2.359 34.846 32.500 -0.021 0.000 1.107 162 K HN -0.048 nan 8.250 nan 0.000 0.436 163 P HA -0.073 nan 4.420 nan 0.000 0.227 163 P C 0.424 177.678 177.300 -0.076 0.000 1.161 163 P CA 0.701 63.767 63.100 -0.057 0.000 0.788 163 P CB 0.329 32.002 31.700 -0.045 0.000 0.822 164 M N 0.866 120.433 119.600 -0.056 0.000 2.252 164 M HA 0.075 4.543 4.480 -0.020 0.000 0.348 164 M C -0.393 175.858 176.300 -0.082 0.000 1.334 164 M CA 0.742 56.007 55.300 -0.059 0.000 1.071 164 M CB 0.218 32.802 32.600 -0.026 0.000 1.763 164 M HN -0.231 nan 8.290 nan 0.000 0.452 165 K N 5.962 126.296 120.400 -0.111 0.000 2.316 165 K HA 0.593 4.901 4.320 -0.020 0.000 0.251 165 K C -1.281 175.290 176.600 -0.048 0.000 0.934 165 K CA -0.685 55.525 56.287 -0.129 0.000 0.802 165 K CB 2.118 34.417 32.500 -0.334 0.000 1.171 165 K HN 0.689 nan 8.250 nan 0.000 0.426 166 I N 3.889 124.464 120.570 0.009 0.000 2.339 166 I HA 0.264 4.421 4.170 -0.020 0.000 0.290 166 I C -0.533 175.641 176.117 0.096 0.000 0.994 166 I CA -0.975 60.348 61.300 0.038 0.000 1.191 166 I CB 1.002 39.018 38.000 0.026 0.000 1.343 166 I HN 0.280 nan 8.210 nan 0.000 0.458 167 I N 5.652 126.271 120.570 0.081 0.000 2.339 167 I HA 0.461 4.618 4.170 -0.020 0.000 0.290 167 I C 0.489 176.612 176.117 0.010 0.000 0.994 167 I CA -0.845 60.512 61.300 0.094 0.000 1.191 167 I CB 1.224 39.287 38.000 0.106 0.000 1.343 167 I HN 0.521 nan 8.210 nan 0.000 0.458 168 A N 6.778 129.580 122.820 -0.030 0.000 2.301 168 A HA 0.789 5.097 4.320 -0.020 0.000 0.312 168 A C -0.498 176.897 177.584 -0.314 0.000 1.182 168 A CA -0.433 51.474 52.037 -0.217 0.000 0.826 168 A CB 0.941 19.826 19.000 -0.192 0.000 1.134 168 A HN 0.457 nan 8.150 nan 0.000 0.501 169 V N 2.494 122.123 119.914 -0.475 0.000 2.638 169 V HA 0.367 4.475 4.120 -0.020 0.000 0.306 169 V C -1.542 174.265 176.094 -0.478 0.000 1.052 169 V CA -0.329 61.785 62.300 -0.310 0.000 0.885 169 V CB 1.452 33.216 31.823 -0.097 0.000 0.999 169 V HN 0.773 nan 8.190 nan 0.000 0.424 170 Y N 5.632 125.950 120.300 0.030 0.000 2.805 170 Y HA 0.448 4.985 4.550 -0.023 0.000 0.339 170 Y C -2.422 173.504 175.900 0.042 0.000 1.012 170 Y CA -2.885 55.233 58.100 0.030 0.000 1.262 170 Y CB 1.301 39.765 38.460 0.006 0.000 1.100 170 Y HN 0.438 nan 8.280 nan 0.000 0.559 171 P HA 0.200 nan 4.420 nan 0.000 0.284 171 P C 0.708 178.092 177.300 0.140 0.000 1.253 171 P CA -0.071 63.103 63.100 0.124 0.000 0.800 171 P CB 1.496 33.253 31.700 0.094 0.000 0.961 172 G N 1.948 110.813 108.800 0.109 0.000 2.647 172 G HA2 0.335 4.283 3.960 -0.020 0.000 0.271 172 G HA3 0.335 4.283 3.960 -0.020 0.000 0.271 172 G C 0.336 175.293 174.900 0.095 0.000 1.300 172 G CA -0.301 44.858 45.100 0.098 0.000 0.997 172 G HN 0.600 nan 8.290 nan 0.000 0.533 173 G N -1.118 107.722 108.800 0.067 0.000 2.353 173 G HA2 0.401 4.349 3.960 -0.020 0.000 0.239 173 G HA3 0.401 4.349 3.960 -0.020 0.000 0.239 173 G C -0.051 174.863 174.900 0.024 0.000 1.295 173 G CA -0.015 45.105 45.100 0.033 0.000 0.884 173 G HN 0.482 nan 8.290 nan 0.000 0.537 192 M N 3.145 122.748 119.600 0.005 0.000 2.243 192 M HA 0.363 4.831 4.480 -0.020 0.000 0.309 192 M C 1.080 177.385 176.300 0.007 0.000 1.050 192 M CA 0.818 56.124 55.300 0.009 0.000 1.139 192 M CB 1.056 33.668 32.600 0.020 0.000 1.457 192 M HN 1.181 nan 8.290 nan 0.000 0.440 193 S N 1.466 117.170 115.700 0.006 0.000 2.616 193 S HA 0.519 4.977 4.470 -0.020 0.000 0.277 193 S C 0.861 175.467 174.600 0.009 0.000 1.234 193 S CA -0.487 57.716 58.200 0.005 0.000 1.028 193 S CB 1.521 64.721 63.200 -0.000 0.000 0.988 193 S HN 0.757 nan 8.310 nan 0.000 0.522 194 A N 1.160 123.986 122.820 0.010 0.000 1.927 194 A HA -0.205 4.103 4.320 -0.020 0.000 0.220 194 A C 2.089 179.676 177.584 0.004 0.000 1.185 194 A CA 2.127 54.171 52.037 0.012 0.000 0.639 194 A CB -1.347 17.659 19.000 0.010 0.000 0.820 194 A HN 1.034 nan 8.150 nan 0.000 0.451 195 E N -0.407 119.791 120.200 -0.003 0.000 2.085 195 E HA -0.232 4.106 4.350 -0.020 0.000 0.194 195 E C 1.468 178.063 176.600 -0.008 0.000 0.994 195 E CA 1.465 57.858 56.400 -0.012 0.000 0.801 195 E CB -0.143 29.548 29.700 -0.015 0.000 0.743 195 E HN 0.621 nan 8.360 nan 0.000 0.453 196 D N -0.158 120.241 120.400 -0.001 0.000 2.117 196 D HA -0.132 4.496 4.640 -0.020 0.000 0.198 196 D C 1.881 178.187 176.300 0.010 0.000 0.982 196 D CA 1.175 55.177 54.000 0.003 0.000 0.828 196 D CB -0.113 40.690 40.800 0.005 0.000 0.967 196 D HN 0.296 nan 8.370 nan 0.000 0.464 197 A N 1.537 124.367 122.820 0.016 0.000 1.883 197 A HA -0.123 4.185 4.320 -0.020 0.000 0.217 197 A C 2.379 179.978 177.584 0.024 0.000 1.186 197 A CA 2.329 54.381 52.037 0.026 0.000 0.624 197 A CB -0.733 18.287 19.000 0.033 0.000 0.822 197 A HN 0.246 nan 8.150 nan 0.000 0.444 198 A N -0.460 122.368 122.820 0.014 0.000 1.908 198 A HA -0.107 4.201 4.320 -0.020 0.000 0.218 198 A C 2.229 179.817 177.584 0.006 0.000 1.181 198 A CA 1.555 53.594 52.037 0.004 0.000 0.627 198 A CB -0.649 18.337 19.000 -0.022 0.000 0.818 198 A HN 0.535 nan 8.150 nan 0.000 0.445 199 L N -1.910 119.312 121.223 -0.002 0.000 2.012 199 L HA -0.218 4.110 4.340 -0.020 0.000 0.210 199 L C 2.706 179.601 176.870 0.041 0.000 1.073 199 L CA 2.252 57.099 54.840 0.011 0.000 0.748 199 L CB -0.230 41.830 42.059 0.001 0.000 0.891 199 L HN 0.475 nan 8.230 nan 0.000 0.431 200 M N -0.362 119.255 119.600 0.029 0.000 2.156 200 M HA -0.143 4.325 4.480 -0.020 0.000 0.264 200 M C 1.924 178.241 176.300 0.029 0.000 1.067 200 M CA 1.712 57.028 55.300 0.027 0.000 1.131 200 M CB -0.307 32.307 32.600 0.024 0.000 1.368 200 M HN 0.125 nan 8.290 nan 0.000 0.416 201 I N -1.195 119.398 120.570 0.039 0.000 2.142 201 I HA -0.363 3.795 4.170 -0.020 0.000 0.240 201 I C 2.640 178.780 176.117 0.038 0.000 1.078 201 I CA 1.669 62.994 61.300 0.041 0.000 1.343 201 I CB -0.851 37.180 38.000 0.052 0.000 1.046 201 I HN 0.426 nan 8.210 nan 0.000 0.405 202 H N 1.086 120.118 119.070 -0.064 0.000 2.352 202 H HA -0.159 4.384 4.556 -0.021 0.000 0.299 202 H C 2.175 177.459 175.328 -0.075 0.000 1.097 202 H CA 1.931 57.904 56.048 -0.126 0.000 1.311 202 H CB -0.189 29.422 29.762 -0.251 0.000 1.377 202 H HN 0.377 nan 8.280 nan 0.000 0.504 203 G N -0.374 108.408 108.800 -0.030 0.000 2.448 203 G HA2 -0.157 3.791 3.960 -0.020 0.000 0.219 203 G HA3 -0.157 3.791 3.960 -0.020 0.000 0.219 203 G C 1.788 176.643 174.900 -0.075 0.000 1.127 203 G CA 0.793 45.855 45.100 -0.064 0.000 0.766 203 G HN 0.571 nan 8.290 nan 0.000 0.552 204 A N -0.150 122.642 122.820 -0.047 0.000 1.997 204 A HA 0.458 4.766 4.320 -0.020 0.000 0.212 204 A C 1.185 178.752 177.584 -0.028 0.000 1.178 204 A CA -0.252 51.769 52.037 -0.027 0.000 0.698 204 A CB -0.063 18.934 19.000 -0.004 0.000 0.842 204 A HN 0.257 nan 8.150 nan 0.000 0.458 205 L N 0.957 122.160 121.223 -0.032 0.000 2.513 205 L HA 0.386 4.714 4.340 -0.020 0.000 0.272 205 L C 0.242 177.104 176.870 -0.013 0.000 1.187 205 L CA -0.066 54.773 54.840 -0.002 0.000 0.895 205 L CB 0.525 42.600 42.059 0.027 0.000 1.147 205 L HN 0.379 nan 8.230 nan 0.000 0.483 206 A N 3.802 126.637 122.820 0.025 0.000 2.589 206 A HA 0.689 4.997 4.320 -0.020 0.000 0.296 206 A C -1.281 176.349 177.584 0.076 0.000 1.062 206 A CA -0.815 51.238 52.037 0.027 0.000 0.686 206 A CB 1.485 20.488 19.000 0.006 0.000 1.282 206 A HN 0.708 nan 8.150 nan 0.000 0.404 207 N N 0.656 119.395 118.700 0.067 0.000 2.576 207 N HA 0.585 5.312 4.740 -0.020 0.000 0.269 207 N C -1.472 174.072 175.510 0.055 0.000 1.058 207 N CA -0.076 53.028 53.050 0.090 0.000 0.860 207 N CB 1.461 39.987 38.487 0.066 0.000 1.249 207 N HN 0.548 nan 8.380 nan 0.000 0.525 208 I N 1.511 122.114 120.570 0.056 0.000 2.418 208 I HA 0.523 4.681 4.170 -0.020 0.000 0.287 208 I C 1.209 177.348 176.117 0.037 0.000 1.008 208 I CA -0.467 60.854 61.300 0.035 0.000 1.104 208 I CB 1.402 39.416 38.000 0.024 0.000 1.264 208 I HN 0.684 nan 8.210 nan 0.000 0.438 209 G N 5.870 114.687 108.800 0.028 0.000 2.629 209 G HA2 -0.403 3.545 3.960 -0.020 0.000 0.313 209 G HA3 -0.403 3.545 3.960 -0.020 0.000 0.313 209 G C 0.702 175.623 174.900 0.035 0.000 1.217 209 G CA 0.847 45.962 45.100 0.026 0.000 0.994 209 G HN 0.691 nan 8.290 nan 0.000 0.549 210 N N 2.783 121.505 118.700 0.037 0.000 2.434 210 N HA 0.376 5.104 4.740 -0.020 0.000 0.196 210 N C 0.581 176.140 175.510 0.082 0.000 1.183 210 N CA 1.531 54.608 53.050 0.046 0.000 0.849 210 N CB -0.316 38.192 38.487 0.035 0.000 0.992 210 N HN 1.086 nan 8.380 nan 0.000 0.460 211 G N -0.961 107.901 108.800 0.103 0.000 2.695 211 G HA2 0.550 4.498 3.960 -0.020 0.000 0.290 211 G HA3 0.550 4.498 3.960 -0.020 0.000 0.290 211 G C -1.963 173.073 174.900 0.227 0.000 1.410 211 G CA -0.721 44.472 45.100 0.156 0.000 0.844 211 G HN 0.198 nan 8.290 nan 0.000 0.478 212 Y N -2.058 118.242 120.300 0.001 0.000 2.609 212 Y HA 0.664 5.201 4.550 -0.022 0.000 0.336 212 Y C -0.991 174.911 175.900 0.004 0.000 1.129 212 Y CA -1.585 56.516 58.100 0.001 0.000 1.040 212 Y CB 1.387 39.848 38.460 0.002 0.000 1.310 212 Y HN 0.429 nan 8.280 nan 0.000 0.460 213 V N 3.314 123.193 119.914 -0.059 0.000 2.415 213 V HA 0.097 4.205 4.120 -0.020 0.000 0.267 213 V C 0.794 176.808 176.094 -0.134 0.000 1.042 213 V CA 0.825 63.050 62.300 -0.125 0.000 1.000 213 V CB 0.423 32.233 31.823 -0.022 0.000 1.015 213 V HN 0.979 nan 8.190 nan 0.000 0.478 214 S N 2.470 117.991 115.700 -0.299 0.000 2.492 214 S HA 0.176 4.634 4.470 -0.020 0.000 0.218 214 S C 0.110 174.711 174.600 0.001 0.000 1.016 214 S CA -0.165 57.940 58.200 -0.158 0.000 0.916 214 S CB 0.168 63.177 63.200 -0.318 0.000 0.791 214 S HN 0.756 nan 8.310 nan 0.000 0.513 215 D N 0.537 120.934 120.400 -0.004 0.000 2.927 215 D HA 0.617 5.245 4.640 -0.020 0.000 0.219 215 D C -1.021 175.324 176.300 0.075 0.000 1.248 215 D CA -0.503 53.542 54.000 0.075 0.000 0.861 215 D CB 2.021 42.903 40.800 0.138 0.000 1.677 215 D HN 0.481 nan 8.370 nan 0.000 0.511 216 I N -2.257 118.380 120.570 0.112 0.000 2.802 216 I HA 0.772 4.930 4.170 -0.020 0.000 0.298 216 I C -1.222 175.003 176.117 0.180 0.000 1.176 216 I CA -0.631 60.731 61.300 0.104 0.000 1.025 216 I CB 2.651 40.683 38.000 0.054 0.000 1.243 216 I HN 0.139 nan 8.210 nan 0.000 0.424 217 T N 4.239 118.880 114.554 0.144 0.000 2.824 217 T HA 0.640 4.978 4.350 -0.020 0.000 0.282 217 T C -0.603 174.151 174.700 0.090 0.000 0.993 217 T CA -0.530 61.662 62.100 0.154 0.000 0.967 217 T CB 2.030 70.959 68.868 0.102 0.000 0.960 217 T HN 0.446 nan 8.240 nan 0.000 0.441 218 V N 4.007 123.975 119.914 0.090 0.000 2.540 218 V HA 0.576 4.684 4.120 -0.020 0.000 0.302 218 V C -0.331 175.798 176.094 0.059 0.000 1.035 218 V CA -0.829 61.508 62.300 0.062 0.000 0.873 218 V CB 1.886 33.743 31.823 0.056 0.000 0.992 218 V HN 0.870 nan 8.190 nan 0.000 0.428 219 N N 1.644 120.369 118.700 0.042 0.000 2.697 219 N HA 0.680 5.407 4.740 -0.020 0.000 0.272 219 N C -0.533 174.992 175.510 0.024 0.000 1.381 219 N CA -1.031 52.039 53.050 0.035 0.000 0.797 219 N CB 2.061 40.565 38.487 0.029 0.000 1.523 219 N HN 0.728 nan 8.380 nan 0.000 0.518 220 R N 0.000 120.511 120.500 0.019 0.000 2.786 220 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 220 R CA 0.000 56.107 56.100 0.012 0.000 0.921 220 R CB 0.000 30.305 30.300 0.008 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535