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_D 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 PGGMATEFWE TSGKSLXXSS FMSAEDAALM DATA SEQUENCE IHGALANIGN GYVSDITVNR EG 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 0.000 176.819 176.870 -0.085 0.000 1.165 1 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 1 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 2 I N 5.750 126.262 120.570 -0.096 0.000 2.354 2 I HA 0.461 4.632 4.170 0.001 0.000 0.286 2 I C -0.125 175.973 176.117 -0.032 0.000 1.007 2 I CA -0.780 60.423 61.300 -0.162 0.000 1.167 2 I CB 1.425 39.163 38.000 -0.436 0.000 1.320 2 I HN 0.279 nan 8.210 nan 0.000 0.458 3 V N 7.621 127.552 119.914 0.029 0.000 2.406 3 V HA 0.441 4.561 4.120 0.001 0.000 0.272 3 V C 0.313 176.481 176.094 0.123 0.000 1.043 3 V CA -0.365 62.011 62.300 0.128 0.000 0.915 3 V CB 1.602 33.540 31.823 0.191 0.000 0.988 3 V HN 0.444 nan 8.190 nan 0.000 0.466 4 I N 4.707 125.354 120.570 0.128 0.000 2.410 4 I HA 0.381 4.551 4.170 0.001 0.000 0.286 4 I C 0.491 176.678 176.117 0.116 0.000 1.009 4 I CA -0.352 61.020 61.300 0.121 0.000 1.111 4 I CB 2.151 40.215 38.000 0.106 0.000 1.262 4 I HN 0.695 nan 8.210 nan 0.000 0.443 5 T N 1.338 115.973 114.554 0.135 0.000 2.918 5 T HA 0.541 4.892 4.350 0.001 0.000 0.283 5 T C 1.029 175.744 174.700 0.025 0.000 1.001 5 T CA 0.159 62.325 62.100 0.110 0.000 1.041 5 T CB 1.608 70.608 68.868 0.219 0.000 1.028 5 T HN 1.071 nan 8.240 nan 0.000 0.511 6 G N 0.463 109.268 108.800 0.009 0.000 2.221 6 G HA2 -0.059 3.901 3.960 0.001 0.000 0.265 6 G HA3 -0.059 3.901 3.960 0.001 0.000 0.265 6 G C 0.684 175.582 174.900 -0.004 0.000 1.041 6 G CA 0.051 45.142 45.100 -0.016 0.000 0.807 6 G HN 1.531 nan 8.290 nan 0.000 0.502 7 A N -0.314 122.509 122.820 0.005 0.000 2.275 7 A HA 0.537 4.858 4.320 0.001 0.000 0.212 7 A C 2.218 179.788 177.584 -0.024 0.000 1.201 7 A CA 1.568 53.607 52.037 0.003 0.000 0.843 7 A CB -0.160 18.848 19.000 0.015 0.000 0.873 7 A HN 1.312 nan 8.150 nan 0.000 0.492 8 S N -0.223 115.459 115.700 -0.031 0.000 2.501 8 S HA 0.181 4.652 4.470 0.001 0.000 0.220 8 S C 0.855 175.431 174.600 -0.040 0.000 0.997 8 S CA 0.418 58.588 58.200 -0.050 0.000 0.919 8 S CB -0.336 62.835 63.200 -0.049 0.000 0.778 8 S HN 0.935 nan 8.310 nan 0.000 0.523 9 S N -0.755 114.929 115.700 -0.026 0.000 2.688 9 S HA 0.761 5.231 4.470 0.001 0.000 0.275 9 S C 0.370 174.962 174.600 -0.014 0.000 1.175 9 S CA -0.340 57.847 58.200 -0.022 0.000 0.818 9 S CB 0.793 63.981 63.200 -0.020 0.000 1.157 9 S HN 1.419 nan 8.310 nan 0.000 0.482 10 G N 0.740 109.532 108.800 -0.013 0.000 2.564 10 G HA2 -0.196 3.765 3.960 0.001 0.000 0.273 10 G HA3 -0.196 3.765 3.960 0.001 0.000 0.273 10 G C 0.542 175.442 174.900 -0.001 0.000 1.242 10 G CA 0.402 45.497 45.100 -0.009 0.000 0.951 10 G HN 1.650 nan 8.290 nan 0.000 0.564 11 L N 1.663 122.889 121.223 0.006 0.000 2.042 11 L HA 0.144 4.484 4.340 0.001 0.000 0.210 11 L C 3.040 179.925 176.870 0.025 0.000 1.076 11 L CA 3.437 58.286 54.840 0.016 0.000 0.749 11 L CB -1.188 40.884 42.059 0.022 0.000 0.893 11 L HN 1.210 nan 8.230 nan 0.000 0.432 12 G N -1.199 107.614 108.800 0.022 0.000 2.440 12 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 12 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 12 G C 1.571 176.495 174.900 0.040 0.000 1.154 12 G CA 0.890 46.013 45.100 0.037 0.000 0.767 12 G HN 0.647 nan 8.290 nan 0.000 0.552 13 A N 0.436 123.265 122.820 0.014 0.000 1.897 13 A HA 0.074 4.394 4.320 0.001 0.000 0.215 13 A C 2.254 179.841 177.584 0.005 0.000 1.181 13 A CA 1.761 53.800 52.037 0.003 0.000 0.620 13 A CB -0.218 18.771 19.000 -0.017 0.000 0.821 13 A HN 0.254 nan 8.150 nan 0.000 0.443 14 E N 0.220 120.420 120.200 0.000 0.000 2.106 14 E HA -0.103 4.247 4.350 0.001 0.000 0.192 14 E C 2.006 178.590 176.600 -0.025 0.000 0.984 14 E CA 0.717 57.108 56.400 -0.015 0.000 0.806 14 E CB -0.455 29.235 29.700 -0.015 0.000 0.750 14 E HN 0.654 nan 8.360 nan 0.000 0.458 15 L N 0.504 121.732 121.223 0.009 0.000 2.093 15 L HA -0.146 4.194 4.340 0.001 0.000 0.208 15 L C 2.488 179.422 176.870 0.107 0.000 1.085 15 L CA 1.041 55.890 54.840 0.016 0.000 0.755 15 L CB -0.478 41.659 42.059 0.129 0.000 0.904 15 L HN 0.064 nan 8.230 nan 0.000 0.435 16 A N 0.298 123.201 122.820 0.137 0.000 1.892 16 A HA -0.268 4.053 4.320 0.001 0.000 0.218 16 A C 2.295 179.937 177.584 0.095 0.000 1.188 16 A CA 1.995 54.126 52.037 0.156 0.000 0.631 16 A CB -0.398 18.649 19.000 0.079 0.000 0.822 16 A HN 0.347 nan 8.150 nan 0.000 0.447 17 K N -0.458 119.953 120.400 0.019 0.000 2.057 17 K HA -0.028 4.292 4.320 0.001 0.000 0.207 17 K C 1.841 178.404 176.600 -0.061 0.000 1.049 17 K CA 1.416 57.693 56.287 -0.017 0.000 0.931 17 K CB -0.369 32.110 32.500 -0.034 0.000 0.714 17 K HN 0.487 nan 8.250 nan 0.000 0.440 18 L N -0.479 120.651 121.223 -0.155 0.000 2.109 18 L HA -0.154 4.186 4.340 0.001 0.000 0.207 18 L C 2.180 178.864 176.870 -0.310 0.000 1.086 18 L CA 1.071 55.707 54.840 -0.340 0.000 0.760 18 L CB -0.430 41.250 42.059 -0.632 0.000 0.910 18 L HN 0.133 nan 8.230 nan 0.000 0.437 19 Y N 0.174 120.411 120.300 -0.106 0.000 2.184 19 Y HA -0.256 4.294 4.550 0.001 0.000 0.290 19 Y C 2.406 178.311 175.900 0.008 0.000 1.129 19 Y CA 1.504 59.611 58.100 0.012 0.000 1.144 19 Y CB -0.552 37.951 38.460 0.071 0.000 0.995 19 Y HN 0.234 nan 8.280 nan 0.000 0.513 20 D N -0.320 120.177 120.400 0.162 0.000 2.087 20 D HA -0.230 4.410 4.640 0.001 0.000 0.192 20 D C 2.263 178.594 176.300 0.051 0.000 0.993 20 D CA 1.659 55.713 54.000 0.089 0.000 0.828 20 D CB -0.318 40.517 40.800 0.058 0.000 0.968 20 D HN 0.217 nan 8.370 nan 0.000 0.448 21 A N 0.128 122.957 122.820 0.014 0.000 2.042 21 A HA -0.245 4.075 4.320 0.001 0.000 0.222 21 A C 1.866 179.457 177.584 0.010 0.000 1.167 21 A CA 1.739 53.773 52.037 -0.005 0.000 0.649 21 A CB -0.703 18.272 19.000 -0.042 0.000 0.809 21 A HN 0.464 nan 8.150 nan 0.000 0.457 22 E N -1.533 118.687 120.200 0.035 0.000 2.445 22 E HA 0.284 4.635 4.350 0.001 0.000 0.189 22 E C 1.145 177.789 176.600 0.074 0.000 1.069 22 E CA 0.204 56.644 56.400 0.066 0.000 0.871 22 E CB -0.286 29.491 29.700 0.128 0.000 0.991 22 E HN 0.757 nan 8.360 nan 0.000 0.481 23 G N 2.057 110.893 108.800 0.060 0.000 2.184 23 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 23 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 23 G C 0.139 175.077 174.900 0.063 0.000 0.975 23 G CA 0.208 45.340 45.100 0.054 0.000 0.642 23 G HN 0.179 nan 8.290 nan 0.000 0.536 24 K N 0.604 121.058 120.400 0.090 0.000 2.174 24 K HA 0.642 4.962 4.320 0.001 0.000 0.275 24 K C 0.596 177.232 176.600 0.059 0.000 1.015 24 K CA 0.034 56.368 56.287 0.079 0.000 0.933 24 K CB 1.588 34.155 32.500 0.111 0.000 1.025 24 K HN 0.485 nan 8.250 nan 0.000 0.463 25 A N 2.240 125.081 122.820 0.035 0.000 2.492 25 A HA 0.173 4.494 4.320 0.001 0.000 0.254 25 A C 0.318 177.919 177.584 0.029 0.000 1.091 25 A CA -0.104 51.955 52.037 0.037 0.000 0.768 25 A CB -0.238 18.781 19.000 0.033 0.000 1.028 25 A HN 0.730 nan 8.150 nan 0.000 0.498 26 T N 0.085 114.672 114.554 0.054 0.000 2.856 26 T HA 0.574 4.924 4.350 0.001 0.000 0.283 26 T C -0.941 173.835 174.700 0.126 0.000 1.008 26 T CA -0.448 61.689 62.100 0.063 0.000 0.997 26 T CB 1.161 70.066 68.868 0.061 0.000 0.992 26 T HN 0.528 nan 8.240 nan 0.000 0.454 27 Y N 2.679 122.983 120.300 0.007 0.000 2.326 27 Y HA 0.602 5.153 4.550 0.000 0.000 0.331 27 Y C -1.082 174.836 175.900 0.030 0.000 0.962 27 Y CA -1.313 56.798 58.100 0.018 0.000 1.167 27 Y CB 1.023 39.476 38.460 -0.012 0.000 1.148 27 Y HN 0.684 nan 8.280 nan 0.000 0.463 28 L N 5.666 126.769 121.223 -0.199 0.000 2.317 28 L HA 0.578 4.918 4.340 0.001 0.000 0.281 28 L C -0.020 176.804 176.870 -0.078 0.000 1.024 28 L CA -0.657 54.141 54.840 -0.070 0.000 0.810 28 L CB 1.867 43.892 42.059 -0.056 0.000 1.240 28 L HN 0.565 nan 8.230 nan 0.000 0.427 29 T N 1.335 115.899 114.554 0.018 0.000 2.907 29 T HA 0.865 5.215 4.350 0.001 0.000 0.292 29 T C -0.328 174.391 174.700 0.031 0.000 1.043 29 T CA -0.204 61.917 62.100 0.035 0.000 1.003 29 T CB 2.037 70.946 68.868 0.068 0.000 1.084 29 T HN 0.897 nan 8.240 nan 0.000 0.483 30 G N 1.737 110.555 108.800 0.029 0.000 2.488 30 G HA2 0.354 4.314 3.960 0.001 0.000 0.301 30 G HA3 0.354 4.314 3.960 0.001 0.000 0.301 30 G C 0.002 174.916 174.900 0.023 0.000 1.339 30 G CA -0.622 44.489 45.100 0.019 0.000 0.803 30 G HN 0.604 nan 8.290 nan 0.000 0.482 31 R N -0.729 119.780 120.500 0.015 0.000 2.173 31 R HA 0.178 4.519 4.340 0.001 0.000 0.208 31 R C 0.886 177.194 176.300 0.013 0.000 1.035 31 R CA 0.782 56.892 56.100 0.016 0.000 1.004 31 R CB 0.267 30.575 30.300 0.013 0.000 0.917 31 R HN 0.297 nan 8.270 nan 0.000 0.462 32 S N 0.798 116.500 115.700 0.005 0.000 2.461 32 S HA 0.063 4.533 4.470 0.001 0.000 0.322 32 S C 0.742 175.341 174.600 -0.002 0.000 1.063 32 S CA -0.536 57.664 58.200 -0.000 0.000 1.120 32 S CB 1.422 64.614 63.200 -0.013 0.000 0.968 32 S HN 0.264 nan 8.310 nan 0.000 0.467 33 E N 3.824 124.042 120.200 0.031 0.000 2.130 33 E HA -0.137 4.213 4.350 0.001 0.000 0.196 33 E C 1.603 178.201 176.600 -0.003 0.000 0.998 33 E CA 1.846 58.288 56.400 0.070 0.000 0.806 33 E CB -0.142 29.634 29.700 0.127 0.000 0.738 33 E HN 0.684 nan 8.360 nan 0.000 0.459 34 S N 0.408 116.101 115.700 -0.010 0.000 2.351 34 S HA -0.194 4.276 4.470 0.001 0.000 0.220 34 S C 1.810 176.362 174.600 -0.080 0.000 1.035 34 S CA 1.621 59.800 58.200 -0.035 0.000 1.031 34 S CB -0.233 62.956 63.200 -0.019 0.000 0.928 34 S HN 0.256 nan 8.310 nan 0.000 0.433 35 K N 0.745 121.101 120.400 -0.073 0.000 2.063 35 K HA -0.049 4.271 4.320 0.001 0.000 0.208 35 K C 2.063 178.569 176.600 -0.158 0.000 1.048 35 K CA 1.093 57.325 56.287 -0.091 0.000 0.928 35 K CB -0.404 32.060 32.500 -0.060 0.000 0.713 35 K HN 0.253 nan 8.250 nan 0.000 0.442 36 L N 0.468 121.569 121.223 -0.203 0.000 1.990 36 L HA -0.291 4.049 4.340 0.001 0.000 0.213 36 L C 2.433 178.907 176.870 -0.660 0.000 1.072 36 L CA 1.268 55.886 54.840 -0.369 0.000 0.755 36 L CB -0.608 41.254 42.059 -0.329 0.000 0.889 36 L HN 0.155 nan 8.230 nan 0.000 0.432 37 S N -0.599 114.652 115.700 -0.748 0.000 2.380 37 S HA -0.274 4.196 4.470 0.001 0.000 0.229 37 S C 1.946 176.353 174.600 -0.322 0.000 1.050 37 S CA 2.258 60.103 58.200 -0.593 0.000 1.100 37 S CB -0.526 62.533 63.200 -0.235 0.000 0.984 37 S HN 0.513 nan 8.310 nan 0.000 0.434 38 T N 1.554 115.980 114.554 -0.213 0.000 2.788 38 T HA -0.037 4.313 4.350 0.001 0.000 0.268 38 T C 1.881 176.505 174.700 -0.128 0.000 1.044 38 T CA 1.164 63.185 62.100 -0.131 0.000 1.139 38 T CB -0.382 68.431 68.868 -0.091 0.000 0.867 38 T HN 0.205 nan 8.240 nan 0.000 0.454 39 V N 1.623 121.442 119.914 -0.158 0.000 2.307 39 V HA -0.160 3.961 4.120 0.001 0.000 0.245 39 V C 2.772 178.792 176.094 -0.124 0.000 1.045 39 V CA 1.929 64.155 62.300 -0.124 0.000 1.024 39 V CB -1.040 30.711 31.823 -0.120 0.000 0.651 39 V HN 0.481 nan 8.190 nan 0.000 0.449 40 T N 0.110 114.546 114.554 -0.197 0.000 2.962 40 T HA -0.086 4.265 4.350 0.001 0.000 0.270 40 T C 1.578 176.237 174.700 -0.068 0.000 1.088 40 T CA 0.965 62.982 62.100 -0.138 0.000 1.127 40 T CB -0.318 68.421 68.868 -0.216 0.000 0.883 40 T HN 0.383 nan 8.240 nan 0.000 0.493 41 N N 0.367 119.018 118.700 -0.082 0.000 2.467 41 N HA 0.040 4.780 4.740 0.001 0.000 0.184 41 N C 1.287 176.779 175.510 -0.030 0.000 1.106 41 N CA 0.193 53.219 53.050 -0.041 0.000 0.892 41 N CB -0.290 38.171 38.487 -0.043 0.000 0.969 41 N HN 0.436 nan 8.380 nan 0.000 0.454 42 C N 0.196 119.474 119.300 -0.037 0.000 2.594 42 C HA 0.273 4.734 4.460 0.001 0.000 0.265 42 C C 1.156 176.138 174.990 -0.014 0.000 1.351 42 C CA -0.522 58.481 59.018 -0.025 0.000 1.744 42 C CB -1.028 26.695 27.740 -0.029 0.000 1.890 42 C HN 0.214 nan 8.230 nan 0.000 0.551 43 L N 0.947 122.163 121.223 -0.010 0.000 2.375 43 L HA 0.384 4.724 4.340 0.001 0.000 0.268 43 L C 1.157 178.034 176.870 0.012 0.000 1.058 43 L CA 0.142 54.985 54.840 0.004 0.000 0.803 43 L CB 1.073 43.138 42.059 0.010 0.000 1.212 43 L HN 0.120 nan 8.230 nan 0.000 0.451 44 S N -1.216 114.495 115.700 0.018 0.000 2.589 44 S HA 0.116 4.587 4.470 0.001 0.000 0.235 44 S C 0.674 175.290 174.600 0.027 0.000 1.051 44 S CA -0.369 57.843 58.200 0.020 0.000 0.978 44 S CB 0.222 63.432 63.200 0.016 0.000 0.929 44 S HN 0.730 nan 8.310 nan 0.000 0.523 45 N N 2.354 121.074 118.700 0.033 0.000 2.187 45 N HA 0.147 4.887 4.740 0.001 0.000 0.212 45 N C -0.360 175.178 175.510 0.046 0.000 1.152 45 N CA -0.150 52.923 53.050 0.038 0.000 0.872 45 N CB -0.001 38.511 38.487 0.041 0.000 1.025 45 N HN 0.522 nan 8.380 nan 0.000 0.514 46 N N 1.682 120.410 118.700 0.047 0.000 2.492 46 N HA -0.009 4.732 4.740 0.001 0.000 0.262 46 N C 0.636 176.185 175.510 0.064 0.000 1.202 46 N CA 0.261 53.344 53.050 0.055 0.000 0.926 46 N CB 1.216 39.732 38.487 0.049 0.000 1.078 46 N HN -0.101 nan 8.380 nan 0.000 0.454 47 V N 0.294 120.259 119.914 0.085 0.000 3.006 47 V HA 0.604 4.725 4.120 0.001 0.000 0.357 47 V C 0.581 176.762 176.094 0.145 0.000 1.377 47 V CA 0.103 62.468 62.300 0.107 0.000 1.198 47 V CB -0.413 31.481 31.823 0.117 0.000 1.216 47 V HN 0.873 nan 8.190 nan 0.000 0.520 48 G N 0.360 109.174 108.800 0.023 0.000 2.334 48 G HA2 0.352 4.312 3.960 0.001 0.000 0.566 48 G HA3 0.352 4.312 3.960 0.001 0.000 0.566 48 G C -1.322 173.222 174.900 -0.594 0.000 1.413 48 G CA -0.236 44.740 45.100 -0.207 0.000 0.993 48 G HN 1.647 nan 8.290 nan 0.000 0.642 49 Y N -1.794 118.071 120.300 -0.724 0.000 2.581 49 Y HA 0.912 5.463 4.550 0.001 0.000 0.337 49 Y C -0.621 175.016 175.900 -0.439 0.000 1.108 49 Y CA -1.507 56.175 58.100 -0.698 0.000 1.033 49 Y CB 1.773 40.034 38.460 -0.332 0.000 1.318 49 Y HN 0.823 nan 8.280 nan 0.000 0.459 50 R N 2.110 122.527 120.500 -0.137 0.000 2.515 50 R HA 0.767 5.108 4.340 0.001 0.000 0.278 50 R C -1.426 174.909 176.300 0.058 0.000 1.107 50 R CA -0.741 55.352 56.100 -0.012 0.000 0.945 50 R CB 1.831 32.172 30.300 0.068 0.000 1.219 50 R HN 1.172 nan 8.270 nan 0.000 0.434 51 A N 4.709 127.572 122.820 0.073 0.000 2.492 51 A HA 0.389 4.709 4.320 0.001 0.000 0.254 51 A C -0.388 177.218 177.584 0.036 0.000 1.091 51 A CA 0.095 52.165 52.037 0.055 0.000 0.768 51 A CB 0.278 19.309 19.000 0.052 0.000 1.028 51 A HN 0.641 nan 8.150 nan 0.000 0.498 52 R N 1.915 122.435 120.500 0.034 0.000 2.698 52 R HA 0.285 4.625 4.340 0.001 0.000 0.275 52 R C -1.798 174.521 176.300 0.032 0.000 1.001 52 R CA -0.843 55.274 56.100 0.028 0.000 0.896 52 R CB 1.835 32.152 30.300 0.028 0.000 1.218 52 R HN 0.772 nan 8.270 nan 0.000 0.462 53 D N 2.961 123.376 120.400 0.025 0.000 2.411 53 D HA 0.158 4.799 4.640 0.001 0.000 0.225 53 D C 0.982 177.307 176.300 0.042 0.000 1.156 53 D CA -0.278 53.739 54.000 0.029 0.000 0.874 53 D CB 0.762 41.571 40.800 0.015 0.000 1.034 53 D HN 0.466 nan 8.370 nan 0.000 0.502 54 L N 2.784 124.047 121.223 0.067 0.000 2.456 54 L HA -0.039 4.302 4.340 0.001 0.000 0.224 54 L C 2.175 179.093 176.870 0.081 0.000 1.148 54 L CA 0.621 55.516 54.840 0.092 0.000 0.825 54 L CB -0.217 41.930 42.059 0.145 0.000 0.937 54 L HN 0.411 nan 8.230 nan 0.000 0.450 55 A N -1.035 121.823 122.820 0.063 0.000 2.209 55 A HA -0.049 4.272 4.320 0.001 0.000 0.212 55 A C 1.379 178.995 177.584 0.052 0.000 1.158 55 A CA 0.532 52.602 52.037 0.055 0.000 0.742 55 A CB -0.165 18.858 19.000 0.039 0.000 0.790 55 A HN 0.266 nan 8.150 nan 0.000 0.472 56 S N -0.518 115.204 115.700 0.037 0.000 2.422 56 S HA 0.376 4.847 4.470 0.001 0.000 0.308 56 S C 1.029 175.635 174.600 0.009 0.000 1.097 56 S CA -0.209 57.989 58.200 -0.004 0.000 1.099 56 S CB 0.270 63.447 63.200 -0.038 0.000 0.976 56 S HN 0.682 nan 8.310 nan 0.000 0.471 57 H N 4.072 123.154 119.070 0.020 0.000 2.457 57 H HA 0.016 4.572 4.556 0.001 0.000 0.294 57 H C 1.537 176.880 175.328 0.025 0.000 1.064 57 H CA 1.619 57.680 56.048 0.021 0.000 1.330 57 H CB -0.164 29.603 29.762 0.009 0.000 1.395 57 H HN 0.574 nan 8.280 nan 0.000 0.541 58 Q N 0.899 120.436 119.800 -0.439 0.000 2.079 58 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 58 Q C 2.189 178.144 176.000 -0.075 0.000 0.974 58 Q CA 1.789 57.452 55.803 -0.234 0.000 0.840 58 Q CB 0.007 28.581 28.738 -0.273 0.000 0.898 58 Q HN 0.691 nan 8.270 nan 0.000 0.430 59 E N -0.233 119.929 120.200 -0.062 0.000 2.106 59 E HA -0.128 4.222 4.350 0.001 0.000 0.192 59 E C 1.944 178.554 176.600 0.018 0.000 0.984 59 E CA 1.178 57.568 56.400 -0.018 0.000 0.806 59 E CB 0.056 29.748 29.700 -0.012 0.000 0.750 59 E HN 0.144 nan 8.360 nan 0.000 0.458 60 V N 1.723 121.671 119.914 0.056 0.000 2.427 60 V HA -0.226 3.895 4.120 0.001 0.000 0.248 60 V C 2.423 178.631 176.094 0.189 0.000 1.051 60 V CA 1.805 64.182 62.300 0.128 0.000 1.048 60 V CB -0.414 31.512 31.823 0.170 0.000 0.666 60 V HN 0.308 nan 8.190 nan 0.000 0.456 61 E N 0.200 120.482 120.200 0.137 0.000 2.077 61 E HA -0.288 4.062 4.350 0.001 0.000 0.193 61 E C 2.162 178.820 176.600 0.096 0.000 0.989 61 E CA 1.612 58.090 56.400 0.129 0.000 0.800 61 E CB -0.060 29.697 29.700 0.094 0.000 0.746 61 E HN 0.696 nan 8.360 nan 0.000 0.452 62 Q N 0.287 120.113 119.800 0.045 0.000 2.167 62 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 62 Q C 2.294 178.283 176.000 -0.019 0.000 0.970 62 Q CA 1.043 56.853 55.803 0.013 0.000 0.855 62 Q CB -0.114 28.622 28.738 -0.004 0.000 0.911 62 Q HN 0.259 nan 8.270 nan 0.000 0.438 63 L N -0.332 120.857 121.223 -0.055 0.000 1.989 63 L HA -0.171 4.170 4.340 0.001 0.000 0.211 63 L C 1.633 178.306 176.870 -0.329 0.000 1.071 63 L CA 1.876 56.590 54.840 -0.211 0.000 0.749 63 L CB -0.388 41.477 42.059 -0.323 0.000 0.890 63 L HN 0.095 nan 8.230 nan 0.000 0.431 64 F N -0.340 119.607 119.950 -0.005 0.000 2.367 64 F HA -0.012 4.515 4.527 0.001 0.000 0.298 64 F C 2.473 178.266 175.800 -0.012 0.000 1.094 64 F CA 1.037 59.038 58.000 0.001 0.000 1.409 64 F CB -0.511 38.512 39.000 0.038 0.000 1.064 64 F HN 0.188 nan 8.300 nan 0.000 0.528 65 E N 0.274 120.542 120.200 0.114 0.000 2.110 65 E HA -0.179 4.171 4.350 0.001 0.000 0.193 65 E C 1.836 178.442 176.600 0.009 0.000 0.988 65 E CA 1.251 57.686 56.400 0.057 0.000 0.804 65 E CB -0.180 29.540 29.700 0.033 0.000 0.745 65 E HN 0.186 nan 8.360 nan 0.000 0.458 66 Q N -0.198 119.579 119.800 -0.039 0.000 2.444 66 Q HA 0.120 4.461 4.340 0.001 0.000 0.206 66 Q C 0.169 176.089 176.000 -0.133 0.000 0.948 66 Q CA 0.083 55.845 55.803 -0.069 0.000 0.946 66 Q CB 0.108 28.809 28.738 -0.061 0.000 1.027 66 Q HN 0.346 nan 8.270 nan 0.000 0.513 67 L N 1.043 122.167 121.223 -0.165 0.000 2.452 67 L HA 0.022 4.363 4.340 0.001 0.000 0.267 67 L C 1.059 177.867 176.870 -0.103 0.000 1.188 67 L CA -0.182 54.520 54.840 -0.230 0.000 0.821 67 L CB 0.466 42.408 42.059 -0.195 0.000 1.102 67 L HN -0.085 nan 8.230 nan 0.000 0.470 68 D N -0.313 120.028 120.400 -0.098 0.000 2.333 68 D HA 0.023 4.664 4.640 0.001 0.000 0.208 68 D C 0.380 176.660 176.300 -0.034 0.000 0.984 68 D CA 0.504 54.477 54.000 -0.046 0.000 0.873 68 D CB 0.448 41.229 40.800 -0.031 0.000 0.935 68 D HN 0.597 nan 8.370 nan 0.000 0.521 69 S N -1.179 114.492 115.700 -0.048 0.000 2.688 69 S HA 0.500 4.970 4.470 0.001 0.000 0.275 69 S C -0.514 174.036 174.600 -0.083 0.000 1.175 69 S CA -0.943 57.227 58.200 -0.049 0.000 0.818 69 S CB 1.313 64.484 63.200 -0.049 0.000 1.157 69 S HN -0.056 nan 8.310 nan 0.000 0.482 70 I N 2.917 123.412 120.570 -0.125 0.000 2.416 70 I HA 0.302 4.472 4.170 0.001 0.000 0.288 70 I C -2.027 173.916 176.117 -0.290 0.000 1.051 70 I CA -1.848 59.281 61.300 -0.285 0.000 1.375 70 I CB 0.632 38.481 38.000 -0.252 0.000 1.407 70 I HN 0.467 nan 8.210 nan 0.000 0.516 71 P HA 0.061 nan 4.420 nan 0.000 0.271 71 P C 0.288 177.455 177.300 -0.221 0.000 1.218 71 P CA -0.284 62.681 63.100 -0.225 0.000 0.780 71 P CB 0.999 32.609 31.700 -0.150 0.000 0.901 72 S N 0.255 115.869 115.700 -0.144 0.000 2.470 72 S HA 0.092 4.563 4.470 0.001 0.000 0.222 72 S C 0.594 175.133 174.600 -0.102 0.000 1.024 72 S CA 0.414 58.542 58.200 -0.119 0.000 0.931 72 S CB -0.342 62.804 63.200 -0.090 0.000 0.791 72 S HN 0.518 nan 8.310 nan 0.000 0.513 73 T N 1.593 116.084 114.554 -0.105 0.000 2.912 73 T HA 0.671 5.021 4.350 0.001 0.000 0.299 73 T C -1.383 173.291 174.700 -0.044 0.000 1.052 73 T CA -0.582 61.471 62.100 -0.079 0.000 0.996 73 T CB 2.167 70.964 68.868 -0.117 0.000 1.070 73 T HN 0.044 nan 8.240 nan 0.000 0.465 74 V N 2.680 122.604 119.914 0.017 0.000 2.483 74 V HA 0.508 4.628 4.120 0.001 0.000 0.297 74 V C -0.527 175.634 176.094 0.112 0.000 1.027 74 V CA -0.786 61.569 62.300 0.092 0.000 0.855 74 V CB 1.854 33.768 31.823 0.153 0.000 0.995 74 V HN 0.738 nan 8.190 nan 0.000 0.424 75 V N 4.098 124.091 119.914 0.131 0.000 2.357 75 V HA 0.353 4.474 4.120 0.001 0.000 0.284 75 V C -0.448 175.758 176.094 0.187 0.000 1.018 75 V CA -0.612 61.777 62.300 0.149 0.000 0.841 75 V CB 1.280 33.198 31.823 0.158 0.000 0.991 75 V HN 0.929 nan 8.190 nan 0.000 0.437 76 H N 3.726 122.846 119.070 0.084 0.000 2.690 76 H HA 0.420 4.977 4.556 0.000 0.000 0.289 76 H C 0.825 176.191 175.328 0.063 0.000 1.089 76 H CA 0.174 56.271 56.048 0.081 0.000 1.299 76 H CB 1.399 31.206 29.762 0.075 0.000 1.405 76 H HN 0.642 nan 8.280 nan 0.000 0.463 77 S N 3.160 118.699 115.700 -0.268 0.000 2.701 77 S HA 0.402 4.873 4.470 0.001 0.000 0.242 77 S C 0.673 175.118 174.600 -0.259 0.000 1.025 77 S CA -0.107 57.966 58.200 -0.211 0.000 1.016 77 S CB 0.073 63.240 63.200 -0.054 0.000 0.977 77 S HN 0.677 nan 8.310 nan 0.000 0.546 78 A N 0.787 123.336 122.820 -0.452 0.000 2.462 78 A HA 0.705 5.025 4.320 0.001 0.000 0.243 78 A C 0.850 178.348 177.584 -0.143 0.000 1.076 78 A CA 0.429 52.324 52.037 -0.237 0.000 0.773 78 A CB -0.371 18.558 19.000 -0.119 0.000 1.010 78 A HN 1.441 nan 8.150 nan 0.000 0.493 79 G N -0.276 108.511 108.800 -0.022 0.000 2.313 79 G HA2 0.643 4.604 3.960 0.001 0.000 0.296 79 G HA3 0.643 4.604 3.960 0.001 0.000 0.296 79 G C -0.750 174.190 174.900 0.066 0.000 1.356 79 G CA 0.233 45.359 45.100 0.043 0.000 0.833 79 G HN 2.192 nan 8.290 nan 0.000 0.552 80 S N -1.681 114.086 115.700 0.111 0.000 2.588 80 S HA 0.877 5.347 4.470 0.001 0.000 0.269 80 S C -0.162 174.503 174.600 0.108 0.000 1.157 80 S CA 0.072 58.323 58.200 0.084 0.000 0.824 80 S CB 1.474 64.694 63.200 0.034 0.000 1.126 80 S HN 2.223 nan 8.310 nan 0.000 0.464 81 G N -0.171 108.612 108.800 -0.029 0.000 2.454 81 G HA2 0.707 4.668 3.960 0.001 0.000 0.329 81 G HA3 0.707 4.668 3.960 0.001 0.000 0.329 81 G C -1.914 172.717 174.900 -0.449 0.000 1.177 81 G CA -0.845 44.025 45.100 -0.383 0.000 0.951 81 G HN 1.135 nan 8.290 nan 0.000 0.485 82 Y N 0.368 119.899 120.300 -1.282 0.000 2.474 82 Y HA 0.639 5.189 4.550 0.001 0.000 0.326 82 Y C -1.987 173.085 175.900 -1.381 0.000 1.160 82 Y CA -1.650 55.877 58.100 -0.956 0.000 1.056 82 Y CB 1.308 39.502 38.460 -0.443 0.000 1.330 82 Y HN 0.527 nan 8.280 nan 0.000 0.447 83 F N 2.514 121.758 119.950 -1.177 0.000 2.692 83 F HA 0.931 5.458 4.527 0.001 0.000 0.320 83 F C 0.514 175.463 175.800 -1.418 0.000 1.123 83 F CA -0.609 56.574 58.000 -1.363 0.000 0.961 83 F CB 2.125 39.937 39.000 -1.980 0.000 1.383 83 F HN 0.778 nan 8.300 nan 0.000 0.483 84 G N 0.156 108.450 108.800 -0.843 0.000 2.357 84 G HA2 0.122 4.083 3.960 0.001 0.000 0.643 84 G HA3 0.122 4.083 3.960 0.001 0.000 0.643 84 G C -1.730 173.081 174.900 -0.148 0.000 1.358 84 G CA -1.379 43.520 45.100 -0.336 0.000 0.986 84 G HN 0.721 nan 8.290 nan 0.000 0.620 85 L N 0.833 122.050 121.223 -0.009 0.000 2.514 85 L HA 0.083 4.423 4.340 0.001 0.000 0.280 85 L C 2.227 179.080 176.870 -0.028 0.000 1.223 85 L CA -0.472 54.370 54.840 0.003 0.000 0.864 85 L CB 0.503 42.584 42.059 0.036 0.000 1.118 85 L HN 0.693 nan 8.230 nan 0.000 0.494 86 L N 2.992 124.202 121.223 -0.022 0.000 2.042 86 L HA -0.257 4.083 4.340 0.001 0.000 0.210 86 L C 2.617 179.484 176.870 -0.005 0.000 1.076 86 L CA 1.835 56.662 54.840 -0.022 0.000 0.749 86 L CB -0.649 41.399 42.059 -0.018 0.000 0.893 86 L HN 0.870 nan 8.230 nan 0.000 0.432 87 Q N -0.829 118.972 119.800 0.003 0.000 2.291 87 Q HA -0.196 4.145 4.340 0.001 0.000 0.205 87 Q C 1.258 177.269 176.000 0.019 0.000 0.970 87 Q CA 1.571 57.381 55.803 0.011 0.000 0.876 87 Q CB -0.560 28.186 28.738 0.012 0.000 0.935 87 Q HN 0.637 nan 8.270 nan 0.000 0.455 88 E N 1.027 121.237 120.200 0.016 0.000 2.442 88 E HA 0.059 4.409 4.350 0.001 0.000 0.195 88 E C 0.182 176.802 176.600 0.034 0.000 1.030 88 E CA 0.077 56.493 56.400 0.026 0.000 0.869 88 E CB 0.157 29.873 29.700 0.026 0.000 0.857 88 E HN 0.542 nan 8.360 nan 0.000 0.505 89 Q N 1.569 121.385 119.800 0.027 0.000 2.327 89 Q HA 0.079 4.419 4.340 0.001 0.000 0.254 89 Q C -0.204 175.885 176.000 0.149 0.000 0.952 89 Q CA -0.156 55.709 55.803 0.103 0.000 0.884 89 Q CB 0.778 29.569 28.738 0.089 0.000 1.224 89 Q HN -0.057 nan 8.270 nan 0.000 0.422 90 D N 2.814 123.351 120.400 0.227 0.000 2.277 90 D HA 0.118 4.758 4.640 0.001 0.000 0.249 90 D C -1.941 174.374 176.300 0.026 0.000 1.134 90 D CA -2.257 51.799 54.000 0.093 0.000 0.863 90 D CB 1.435 42.275 40.800 0.067 0.000 1.143 90 D HN 0.158 nan 8.370 nan 0.000 0.458 91 P HA -0.094 nan 4.420 nan 0.000 0.219 91 P C 0.965 178.232 177.300 -0.054 0.000 1.146 91 P CA 0.898 63.990 63.100 -0.014 0.000 0.808 91 P CB 0.377 32.072 31.700 -0.007 0.000 0.779 92 E N -0.517 119.640 120.200 -0.071 0.000 2.072 92 E HA -0.184 4.167 4.350 0.001 0.000 0.191 92 E C 2.122 178.623 176.600 -0.165 0.000 0.985 92 E CA 0.868 57.213 56.400 -0.092 0.000 0.801 92 E CB -0.201 29.453 29.700 -0.078 0.000 0.750 92 E HN 0.347 nan 8.360 nan 0.000 0.452 93 Q N 0.152 119.788 119.800 -0.273 0.000 2.170 93 Q HA -0.143 4.197 4.340 0.001 0.000 0.203 93 Q C 2.300 178.001 176.000 -0.497 0.000 0.976 93 Q CA 0.873 56.345 55.803 -0.550 0.000 0.858 93 Q CB -0.051 28.034 28.738 -1.088 0.000 0.907 93 Q HN 0.400 nan 8.270 nan 0.000 0.433 94 I N 0.626 121.040 120.570 -0.259 0.000 2.226 94 I HA -0.297 3.874 4.170 0.001 0.000 0.245 94 I C 2.579 178.647 176.117 -0.081 0.000 1.100 94 I CA 1.081 62.329 61.300 -0.088 0.000 1.374 94 I CB -0.248 37.753 38.000 0.001 0.000 1.057 94 I HN 0.167 nan 8.210 nan 0.000 0.413 95 Q N 1.013 120.763 119.800 -0.083 0.000 2.096 95 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 95 Q C 2.106 178.068 176.000 -0.064 0.000 0.982 95 Q CA 2.490 58.257 55.803 -0.059 0.000 0.850 95 Q CB -0.615 28.093 28.738 -0.050 0.000 0.901 95 Q HN 0.406 nan 8.270 nan 0.000 0.422 96 T N 0.920 115.413 114.554 -0.101 0.000 2.720 96 T HA -0.149 4.202 4.350 0.001 0.000 0.268 96 T C 1.575 176.234 174.700 -0.068 0.000 1.037 96 T CA 1.198 63.243 62.100 -0.092 0.000 1.144 96 T CB -0.373 68.413 68.868 -0.136 0.000 0.864 96 T HN 0.213 nan 8.240 nan 0.000 0.444 97 L N 0.846 122.017 121.223 -0.086 0.000 2.046 97 L HA 0.023 4.364 4.340 0.001 0.000 0.208 97 L C 2.150 179.021 176.870 0.000 0.000 1.077 97 L CA 1.470 56.291 54.840 -0.030 0.000 0.747 97 L CB -0.602 41.449 42.059 -0.013 0.000 0.896 97 L HN 0.287 nan 8.230 nan 0.000 0.432 98 I N -0.809 119.756 120.570 -0.009 0.000 2.179 98 I HA -0.306 3.864 4.170 0.001 0.000 0.242 98 I C 2.361 178.486 176.117 0.014 0.000 1.088 98 I CA 1.435 62.737 61.300 0.004 0.000 1.357 98 I CB -0.324 37.675 38.000 -0.003 0.000 1.051 98 I HN 0.329 nan 8.210 nan 0.000 0.409 99 E N 0.788 120.992 120.200 0.007 0.000 2.031 99 E HA -0.217 4.133 4.350 0.001 0.000 0.193 99 E C 1.863 178.484 176.600 0.036 0.000 0.994 99 E CA 1.403 57.814 56.400 0.018 0.000 0.800 99 E CB -0.156 29.548 29.700 0.006 0.000 0.752 99 E HN 0.441 nan 8.360 nan 0.000 0.447 100 N N 0.388 119.106 118.700 0.030 0.000 2.309 100 N HA -0.060 4.680 4.740 0.001 0.000 0.182 100 N C 1.176 176.732 175.510 0.077 0.000 1.018 100 N CA 0.785 53.864 53.050 0.048 0.000 0.876 100 N CB -0.044 38.462 38.487 0.032 0.000 0.972 100 N HN 0.215 nan 8.380 nan 0.000 0.434 101 N N -0.338 118.404 118.700 0.071 0.000 2.591 101 N HA 0.029 4.769 4.740 0.001 0.000 0.200 101 N C 1.499 177.064 175.510 0.092 0.000 1.040 101 N CA 0.104 53.205 53.050 0.085 0.000 0.911 101 N CB -0.004 38.514 38.487 0.051 0.000 1.259 101 N HN 0.057 nan 8.380 nan 0.000 0.438 102 L N 1.480 122.738 121.223 0.058 0.000 2.102 102 L HA 0.202 4.543 4.340 0.001 0.000 0.202 102 L C 2.128 179.025 176.870 0.044 0.000 1.076 102 L CA 1.582 56.451 54.840 0.048 0.000 0.761 102 L CB -0.835 41.243 42.059 0.032 0.000 0.921 102 L HN -0.067 nan 8.230 nan 0.000 0.444 103 S N -0.299 115.427 115.700 0.044 0.000 2.368 103 S HA -0.186 4.284 4.470 0.001 0.000 0.225 103 S C 2.094 176.724 174.600 0.050 0.000 1.030 103 S CA 1.484 59.708 58.200 0.041 0.000 0.999 103 S CB -0.546 62.679 63.200 0.042 0.000 0.844 103 S HN 0.762 nan 8.310 nan 0.000 0.459 104 S N 2.497 118.244 115.700 0.079 0.000 2.368 104 S HA -0.044 4.426 4.470 0.001 0.000 0.225 104 S C 2.076 176.689 174.600 0.021 0.000 1.030 104 S CA 1.044 59.310 58.200 0.111 0.000 0.999 104 S CB -0.699 62.621 63.200 0.200 0.000 0.844 104 S HN 0.496 nan 8.310 nan 0.000 0.459 105 A N 1.841 124.680 122.820 0.033 0.000 1.902 105 A HA 0.094 4.415 4.320 0.001 0.000 0.217 105 A C 2.280 179.786 177.584 -0.130 0.000 1.181 105 A CA 1.495 53.452 52.037 -0.134 0.000 0.623 105 A CB -0.850 18.175 19.000 0.041 0.000 0.818 105 A HN 0.596 nan 8.150 nan 0.000 0.443 106 I N -0.075 120.468 120.570 -0.046 0.000 2.202 106 I HA -0.243 3.928 4.170 0.001 0.000 0.242 106 I C 2.186 178.276 176.117 -0.045 0.000 1.091 106 I CA 1.127 62.404 61.300 -0.039 0.000 1.368 106 I CB -0.396 37.595 38.000 -0.015 0.000 1.058 106 I HN 0.306 nan 8.210 nan 0.000 0.410 107 N N 0.478 119.167 118.700 -0.018 0.000 2.084 107 N HA -0.126 4.615 4.740 0.001 0.000 0.190 107 N C 1.936 177.448 175.510 0.004 0.000 1.030 107 N CA 1.192 54.253 53.050 0.017 0.000 0.849 107 N CB -0.506 38.024 38.487 0.071 0.000 1.012 107 N HN 0.141 nan 8.380 nan 0.000 0.423 108 V N 1.474 121.367 119.914 -0.035 0.000 2.261 108 V HA -0.175 3.945 4.120 0.001 0.000 0.246 108 V C 2.400 178.426 176.094 -0.113 0.000 1.047 108 V CA 1.127 63.409 62.300 -0.029 0.000 1.015 108 V CB -0.570 31.175 31.823 -0.131 0.000 0.642 108 V HN 0.180 nan 8.190 nan 0.000 0.446 109 L N 0.340 121.473 121.223 -0.150 0.000 2.083 109 L HA -0.161 4.179 4.340 0.001 0.000 0.209 109 L C 2.578 179.376 176.870 -0.120 0.000 1.083 109 L CA 2.152 56.918 54.840 -0.123 0.000 0.752 109 L CB -0.779 41.223 42.059 -0.096 0.000 0.899 109 L HN 0.256 nan 8.230 nan 0.000 0.433 110 R N -0.770 119.669 120.500 -0.103 0.000 2.081 110 R HA -0.223 4.117 4.340 0.001 0.000 0.235 110 R C 2.233 178.445 176.300 -0.147 0.000 1.131 110 R CA 1.652 57.690 56.100 -0.103 0.000 0.960 110 R CB -0.194 30.060 30.300 -0.077 0.000 0.856 110 R HN 0.397 nan 8.270 nan 0.000 0.436 111 E N 0.611 120.713 120.200 -0.163 0.000 2.106 111 E HA -0.127 4.223 4.350 0.001 0.000 0.192 111 E C 1.983 178.306 176.600 -0.461 0.000 0.984 111 E CA 1.216 57.467 56.400 -0.249 0.000 0.806 111 E CB -0.181 29.425 29.700 -0.157 0.000 0.750 111 E HN 0.401 nan 8.360 nan 0.000 0.458 112 L N -0.543 120.411 121.223 -0.450 0.000 2.042 112 L HA -0.185 4.156 4.340 0.001 0.000 0.210 112 L C 2.348 179.058 176.870 -0.267 0.000 1.076 112 L CA 1.002 55.611 54.840 -0.385 0.000 0.749 112 L CB -0.487 41.450 42.059 -0.202 0.000 0.893 112 L HN 0.101 nan 8.230 nan 0.000 0.432 113 V N -0.327 119.471 119.914 -0.194 0.000 2.453 113 V HA -0.244 3.877 4.120 0.001 0.000 0.247 113 V C 2.523 178.520 176.094 -0.163 0.000 1.048 113 V CA 1.534 63.753 62.300 -0.134 0.000 1.049 113 V CB -0.460 31.307 31.823 -0.094 0.000 0.672 113 V HN 0.396 nan 8.190 nan 0.000 0.457 114 K N 0.150 120.429 120.400 -0.203 0.000 2.009 114 K HA -0.200 4.120 4.320 0.001 0.000 0.210 114 K C 2.388 178.832 176.600 -0.260 0.000 1.049 114 K CA 1.806 57.974 56.287 -0.198 0.000 0.929 114 K CB -0.063 32.323 32.500 -0.190 0.000 0.714 114 K HN 0.346 nan 8.250 nan 0.000 0.440 115 R N -1.640 118.580 120.500 -0.468 0.000 2.128 115 R HA -0.004 4.337 4.340 0.001 0.000 0.211 115 R C 0.723 176.732 176.300 -0.484 0.000 1.067 115 R CA 0.834 56.536 56.100 -0.663 0.000 1.010 115 R CB 0.324 29.846 30.300 -1.297 0.000 0.922 115 R HN 0.233 nan 8.270 nan 0.000 0.457 116 Y N 0.344 120.575 120.300 -0.115 0.000 2.707 116 Y HA 0.199 4.749 4.550 0.000 0.000 0.249 116 Y C 1.084 176.934 175.900 -0.083 0.000 1.166 116 Y CA -1.046 56.996 58.100 -0.097 0.000 1.184 116 Y CB 0.006 38.396 38.460 -0.118 0.000 1.240 116 Y HN -0.043 nan 8.280 nan 0.000 0.547 117 K N -0.677 119.735 120.400 0.020 0.000 2.147 117 K HA -0.117 4.204 4.320 0.001 0.000 0.205 117 K C 0.163 176.766 176.600 0.006 0.000 1.049 117 K CA 2.008 58.296 56.287 0.000 0.000 0.936 117 K CB 0.020 32.502 32.500 -0.030 0.000 0.722 117 K HN -0.004 nan 8.250 nan 0.000 0.446 118 D N 0.756 121.164 120.400 0.013 0.000 2.328 118 D HA 0.052 4.692 4.640 0.001 0.000 0.221 118 D C -0.126 176.180 176.300 0.009 0.000 1.072 118 D CA 0.359 54.363 54.000 0.005 0.000 0.850 118 D CB 0.330 41.131 40.800 0.001 0.000 0.922 118 D HN 0.220 nan 8.370 nan 0.000 0.516 119 Q N 0.815 120.630 119.800 0.024 0.000 2.235 119 Q HA 0.296 4.637 4.340 0.001 0.000 0.256 119 Q C -2.354 173.631 176.000 -0.025 0.000 0.951 119 Q CA -2.084 53.720 55.803 0.002 0.000 0.890 119 Q CB 1.722 30.465 28.738 0.007 0.000 1.279 119 Q HN 0.009 nan 8.270 nan 0.000 0.444 120 P HA 0.094 nan 4.420 nan 0.000 0.244 120 P C -0.570 176.685 177.300 -0.075 0.000 1.769 120 P CA 0.097 63.160 63.100 -0.061 0.000 1.102 120 P CB -0.004 31.660 31.700 -0.060 0.000 1.937 121 V N 3.480 123.353 119.914 -0.069 0.000 2.547 121 V HA 0.340 4.460 4.120 0.001 0.000 0.299 121 V C 0.396 176.454 176.094 -0.060 0.000 1.040 121 V CA -0.639 61.615 62.300 -0.077 0.000 0.913 121 V CB 1.817 33.591 31.823 -0.081 0.000 0.992 121 V HN 0.271 nan 8.190 nan 0.000 0.449 122 N N 2.441 121.109 118.700 -0.052 0.000 2.469 122 N HA 0.417 5.157 4.740 0.001 0.000 0.253 122 N C -0.800 174.711 175.510 0.000 0.000 0.970 122 N CA -0.208 52.823 53.050 -0.032 0.000 0.940 122 N CB 1.843 40.316 38.487 -0.025 0.000 1.128 122 N HN 0.399 nan 8.380 nan 0.000 0.503 123 V N 2.940 122.862 119.914 0.013 0.000 2.348 123 V HA 0.249 4.369 4.120 0.001 0.000 0.270 123 V C 0.186 176.311 176.094 0.052 0.000 1.037 123 V CA -0.718 61.604 62.300 0.036 0.000 0.872 123 V CB 1.303 33.140 31.823 0.023 0.000 1.002 123 V HN 0.267 nan 8.190 nan 0.000 0.464 124 V N 6.726 126.685 119.914 0.074 0.000 2.334 124 V HA 0.354 4.474 4.120 0.001 0.000 0.267 124 V C 0.259 176.402 176.094 0.082 0.000 1.040 124 V CA -0.373 61.972 62.300 0.075 0.000 0.866 124 V CB 1.097 32.977 31.823 0.095 0.000 1.019 124 V HN 0.711 nan 8.190 nan 0.000 0.468 125 M N 6.261 125.888 119.600 0.044 0.000 2.077 125 M HA 0.474 4.954 4.480 0.001 0.000 0.348 125 M C -0.407 175.874 176.300 -0.032 0.000 1.252 125 M CA -0.110 55.221 55.300 0.052 0.000 1.096 125 M CB 0.938 33.556 32.600 0.030 0.000 1.568 125 M HN 0.390 nan 8.290 nan 0.000 0.456 126 I N 4.370 124.937 120.570 -0.005 0.000 2.325 126 I HA 0.239 4.409 4.170 0.001 0.000 0.291 126 I C 0.551 176.631 176.117 -0.061 0.000 1.019 126 I CA 0.012 61.276 61.300 -0.060 0.000 1.302 126 I CB 0.931 38.915 38.000 -0.027 0.000 1.401 126 I HN 0.744 nan 8.210 nan 0.000 0.485 127 M N 3.371 122.896 119.600 -0.125 0.000 2.319 127 M HA 0.425 4.905 4.480 0.001 0.000 0.213 127 M C 0.126 176.460 176.300 0.056 0.000 1.322 127 M CA -0.205 55.066 55.300 -0.049 0.000 1.877 127 M CB 0.966 33.510 32.600 -0.094 0.000 1.118 127 M HN 0.594 nan 8.290 nan 0.000 0.907 128 S N -1.222 114.577 115.700 0.164 0.000 2.597 128 S HA 0.184 4.654 4.470 0.001 0.000 0.274 128 S C 0.278 175.064 174.600 0.311 0.000 1.132 128 S CA -0.073 58.270 58.200 0.237 0.000 0.835 128 S CB 0.723 64.081 63.200 0.263 0.000 1.092 128 S HN 0.696 nan 8.310 nan 0.000 0.457 129 T N 0.774 115.484 114.554 0.260 0.000 2.929 129 T HA 0.015 4.365 4.350 0.001 0.000 0.271 129 T C 1.932 176.734 174.700 0.170 0.000 1.085 129 T CA 1.455 63.661 62.100 0.177 0.000 1.125 129 T CB -0.753 68.198 68.868 0.139 0.000 0.874 129 T HN 1.146 nan 8.240 nan 0.000 0.494 130 A N 1.329 124.301 122.820 0.254 0.000 2.125 130 A HA 0.411 4.732 4.320 0.001 0.000 0.219 130 A C 2.629 180.388 177.584 0.291 0.000 1.156 130 A CA 1.290 53.507 52.037 0.300 0.000 0.671 130 A CB -1.050 18.191 19.000 0.400 0.000 0.794 130 A HN 0.747 nan 8.150 nan 0.000 0.459 131 A N -1.177 121.734 122.820 0.151 0.000 2.119 131 A HA -0.040 4.281 4.320 0.001 0.000 0.217 131 A C 1.889 179.172 177.584 -0.503 0.000 1.153 131 A CA 1.237 53.265 52.037 -0.016 0.000 0.692 131 A CB -0.172 18.926 19.000 0.165 0.000 0.799 131 A HN 0.631 nan 8.150 nan 0.000 0.458 132 Q N -1.306 118.295 119.800 -0.331 0.000 2.217 132 Q HA 0.170 4.511 4.340 0.001 0.000 0.217 132 Q C -0.609 175.248 176.000 -0.237 0.000 0.844 132 Q CA 0.127 55.652 55.803 -0.463 0.000 0.957 132 Q CB 0.720 29.202 28.738 -0.428 0.000 1.127 132 Q HN 0.769 nan 8.270 nan 0.000 0.503 133 Q N 0.188 120.048 119.800 0.099 0.000 2.511 133 Q HA 0.430 4.771 4.340 0.001 0.000 0.289 133 Q C -2.774 173.557 176.000 0.551 0.000 1.021 133 Q CA -2.058 53.929 55.803 0.306 0.000 0.785 133 Q CB 2.154 30.994 28.738 0.171 0.000 1.472 133 Q HN -0.130 nan 8.270 nan 0.000 0.411 134 P HA 0.347 nan 4.420 nan 0.000 0.284 134 P C -1.444 175.954 177.300 0.163 0.000 1.258 134 P CA -0.564 62.662 63.100 0.210 0.000 0.824 134 P CB 1.048 32.796 31.700 0.079 0.000 1.038 135 K N 0.691 121.168 120.400 0.129 0.000 2.535 135 K HA 0.587 4.907 4.320 0.001 0.000 0.250 135 K C -0.632 176.027 176.600 0.098 0.000 0.948 135 K CA -0.722 55.643 56.287 0.130 0.000 0.796 135 K CB 2.241 34.849 32.500 0.180 0.000 1.216 135 K HN 0.479 nan 8.250 nan 0.000 0.432 136 A N 2.717 125.589 122.820 0.087 0.000 2.567 136 A HA -0.029 4.292 4.320 0.001 0.000 0.240 136 A C 0.319 177.969 177.584 0.111 0.000 1.053 136 A CA 0.770 52.855 52.037 0.081 0.000 0.755 136 A CB -0.180 18.867 19.000 0.078 0.000 0.978 136 A HN 0.965 nan 8.150 nan 0.000 0.507 137 Q N -0.016 119.831 119.800 0.078 0.000 2.424 137 Q HA -0.202 4.139 4.340 0.001 0.000 0.234 137 Q C -0.157 175.820 176.000 -0.038 0.000 0.748 137 Q CA 1.773 57.600 55.803 0.040 0.000 1.286 137 Q CB -1.442 27.419 28.738 0.205 0.000 1.494 137 Q HN 0.983 nan 8.270 nan 0.000 0.683 138 E N -0.531 119.708 120.200 0.064 0.000 2.968 138 E HA 0.095 4.445 4.350 0.001 0.000 0.202 138 E C 1.006 177.675 176.600 0.116 0.000 0.979 138 E CA 0.645 57.152 56.400 0.178 0.000 1.192 138 E CB 0.628 30.533 29.700 0.341 0.000 1.059 138 E HN 0.378 nan 8.360 nan 0.000 0.470 139 S N 0.406 116.116 115.700 0.016 0.000 2.368 139 S HA -0.215 4.255 4.470 0.001 0.000 0.225 139 S C 2.219 176.796 174.600 -0.038 0.000 1.030 139 S CA 1.913 60.094 58.200 -0.030 0.000 0.999 139 S CB -0.751 62.418 63.200 -0.051 0.000 0.844 139 S HN 0.332 nan 8.310 nan 0.000 0.459 140 T N -2.102 112.443 114.554 -0.015 0.000 2.985 140 T HA 0.004 4.354 4.350 0.001 0.000 0.266 140 T C 1.655 176.377 174.700 0.036 0.000 1.076 140 T CA 0.848 62.946 62.100 -0.003 0.000 1.135 140 T CB -0.784 68.094 68.868 0.017 0.000 0.890 140 T HN 0.413 nan 8.240 nan 0.000 0.480 141 Y N 1.457 121.709 120.300 -0.081 0.000 2.145 141 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 141 Y C 2.688 178.628 175.900 0.068 0.000 1.145 141 Y CA 0.440 58.516 58.100 -0.041 0.000 1.148 141 Y CB -0.926 37.504 38.460 -0.049 0.000 0.981 141 Y HN 0.303 nan 8.280 nan 0.000 0.507 142 C N 0.164 119.522 119.300 0.098 0.000 2.413 142 C HA -0.172 4.288 4.460 0.001 0.000 0.276 142 C C 3.047 178.002 174.990 -0.058 0.000 1.248 142 C CA 1.122 60.169 59.018 0.049 0.000 1.742 142 C CB -1.794 25.926 27.740 -0.033 0.000 2.017 142 C HN 0.728 nan 8.230 nan 0.000 0.481 143 A N 1.151 123.895 122.820 -0.125 0.000 1.873 143 A HA -0.179 4.142 4.320 0.001 0.000 0.218 143 A C 2.331 179.915 177.584 -0.000 0.000 1.193 143 A CA 2.887 54.858 52.037 -0.110 0.000 0.629 143 A CB -1.048 17.897 19.000 -0.091 0.000 0.826 143 A HN 0.718 nan 8.150 nan 0.000 0.447 144 V N -2.890 117.012 119.914 -0.020 0.000 2.515 144 V HA -0.153 3.968 4.120 0.001 0.000 0.250 144 V C 1.994 178.088 176.094 -0.001 0.000 1.058 144 V CA 2.146 64.440 62.300 -0.010 0.000 1.064 144 V CB -0.719 31.090 31.823 -0.022 0.000 0.675 144 V HN 0.341 nan 8.190 nan 0.000 0.461 145 K N -0.559 119.813 120.400 -0.046 0.000 2.076 145 K HA -0.057 4.263 4.320 0.001 0.000 0.204 145 K C 1.793 178.496 176.600 0.172 0.000 1.051 145 K CA 1.518 57.805 56.287 -0.001 0.000 0.949 145 K CB -0.624 31.796 32.500 -0.132 0.000 0.726 145 K HN 0.672 nan 8.250 nan 0.000 0.443 146 W N 1.611 122.888 121.300 -0.038 0.000 2.363 146 W HA -0.085 4.575 4.660 -0.001 0.000 0.296 146 W C 2.435 178.958 176.519 0.006 0.000 1.212 146 W CA 1.376 58.721 57.345 0.001 0.000 1.260 146 W CB -0.900 28.558 29.460 -0.003 0.000 1.131 146 W HN 0.124 nan 8.180 nan 0.000 0.530 147 A N -0.013 122.943 122.820 0.227 0.000 1.865 147 A HA -0.209 4.112 4.320 0.001 0.000 0.217 147 A C 2.101 179.739 177.584 0.090 0.000 1.191 147 A CA 2.628 54.741 52.037 0.128 0.000 0.623 147 A CB -1.208 17.839 19.000 0.079 0.000 0.826 147 A HN 0.070 nan 8.150 nan 0.000 0.444 148 V N 0.305 120.267 119.914 0.079 0.000 2.332 148 V HA -0.309 3.812 4.120 0.001 0.000 0.248 148 V C 2.545 178.674 176.094 0.057 0.000 1.055 148 V CA 2.492 64.828 62.300 0.060 0.000 1.038 148 V CB -0.734 31.124 31.823 0.059 0.000 0.651 148 V HN 0.689 nan 8.190 nan 0.000 0.450 149 K N 0.228 120.671 120.400 0.072 0.000 2.097 149 K HA -0.138 4.182 4.320 0.001 0.000 0.206 149 K C 2.169 178.794 176.600 0.042 0.000 1.049 149 K CA 1.541 57.867 56.287 0.065 0.000 0.933 149 K CB -0.540 31.988 32.500 0.047 0.000 0.717 149 K HN 0.509 nan 8.250 nan 0.000 0.442 150 G N 1.467 110.298 108.800 0.051 0.000 2.402 150 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 150 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 150 G C 1.396 176.317 174.900 0.035 0.000 1.162 150 G CA 0.720 45.847 45.100 0.046 0.000 0.777 150 G HN 0.289 nan 8.290 nan 0.000 0.539 151 L N 1.300 122.544 121.223 0.035 0.000 1.970 151 L HA -0.094 4.247 4.340 0.001 0.000 0.212 151 L C 2.713 179.592 176.870 0.014 0.000 1.071 151 L CA 2.311 57.163 54.840 0.020 0.000 0.751 151 L CB -0.513 41.555 42.059 0.016 0.000 0.889 151 L HN 0.406 nan 8.230 nan 0.000 0.432 152 I N -2.584 117.998 120.570 0.019 0.000 2.394 152 I HA -0.133 4.037 4.170 0.001 0.000 0.251 152 I C 1.994 178.124 176.117 0.022 0.000 1.136 152 I CA 1.488 62.798 61.300 0.016 0.000 1.425 152 I CB -0.830 37.180 38.000 0.017 0.000 1.079 152 I HN 0.235 nan 8.210 nan 0.000 0.425 153 E N 1.221 121.436 120.200 0.025 0.000 2.216 153 E HA -0.063 4.288 4.350 0.001 0.000 0.192 153 E C 2.285 178.895 176.600 0.016 0.000 0.988 153 E CA 1.174 57.588 56.400 0.023 0.000 0.834 153 E CB -0.128 29.583 29.700 0.019 0.000 0.772 153 E HN 0.613 nan 8.360 nan 0.000 0.479 154 S N 0.664 116.372 115.700 0.014 0.000 2.357 154 S HA -0.080 4.391 4.470 0.001 0.000 0.221 154 S C 2.292 176.894 174.600 0.004 0.000 1.031 154 S CA 0.843 59.048 58.200 0.009 0.000 0.982 154 S CB -0.137 63.068 63.200 0.008 0.000 0.853 154 S HN 0.045 nan 8.310 nan 0.000 0.458 155 V N 2.255 122.170 119.914 0.002 0.000 2.407 155 V HA -0.155 3.966 4.120 0.001 0.000 0.248 155 V C 2.397 178.492 176.094 0.001 0.000 1.055 155 V CA 1.531 63.828 62.300 -0.005 0.000 1.049 155 V CB -0.708 31.107 31.823 -0.013 0.000 0.662 155 V HN 0.350 nan 8.190 nan 0.000 0.455 156 R N -0.134 120.372 120.500 0.011 0.000 2.103 156 R HA -0.171 4.169 4.340 0.001 0.000 0.242 156 R C 2.275 178.584 176.300 0.015 0.000 1.142 156 R CA 1.648 57.759 56.100 0.019 0.000 0.960 156 R CB -0.532 29.787 30.300 0.032 0.000 0.858 156 R HN 0.430 nan 8.270 nan 0.000 0.439 157 L N 0.515 121.745 121.223 0.011 0.000 2.083 157 L HA -0.175 4.165 4.340 0.001 0.000 0.209 157 L C 2.025 178.897 176.870 0.003 0.000 1.083 157 L CA 1.400 56.245 54.840 0.008 0.000 0.752 157 L CB -0.396 41.667 42.059 0.007 0.000 0.899 157 L HN 0.240 nan 8.230 nan 0.000 0.433 158 E N 0.034 120.233 120.200 -0.001 0.000 2.347 158 E HA -0.110 4.240 4.350 0.001 0.000 0.196 158 E C 1.838 178.433 176.600 -0.008 0.000 1.008 158 E CA 0.634 57.030 56.400 -0.007 0.000 0.852 158 E CB 0.062 29.755 29.700 -0.013 0.000 0.783 158 E HN 0.509 nan 8.360 nan 0.000 0.505 159 L N 0.794 122.014 121.223 -0.004 0.000 2.628 159 L HA 0.108 4.448 4.340 0.001 0.000 0.229 159 L C 0.712 177.582 176.870 -0.001 0.000 1.137 159 L CA -0.239 54.597 54.840 -0.005 0.000 0.909 159 L CB 0.066 42.122 42.059 -0.005 0.000 1.137 159 L HN -0.090 nan 8.230 nan 0.000 0.470 160 K N 1.019 121.420 120.400 0.003 0.000 2.473 160 K HA 0.063 4.384 4.320 0.001 0.000 0.277 160 K C 1.221 177.821 176.600 0.001 0.000 1.052 160 K CA 1.067 57.358 56.287 0.006 0.000 1.114 160 K CB 0.121 32.624 32.500 0.006 0.000 0.869 160 K HN 0.276 nan 8.250 nan 0.000 0.481 161 G N 3.023 111.824 108.800 0.001 0.000 2.179 161 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 161 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 161 G C -0.205 174.689 174.900 -0.009 0.000 0.977 161 G CA 0.269 45.367 45.100 -0.003 0.000 0.641 161 G HN 0.566 nan 8.290 nan 0.000 0.533 162 K N 0.155 120.548 120.400 -0.012 0.000 2.123 162 K HA 0.467 4.787 4.320 0.001 0.000 0.248 162 K C -1.394 175.191 176.600 -0.026 0.000 0.969 162 K CA -1.372 54.905 56.287 -0.016 0.000 0.882 162 K CB 2.128 34.619 32.500 -0.015 0.000 1.080 162 K HN -0.030 nan 8.250 nan 0.000 0.441 163 P HA -0.053 nan 4.420 nan 0.000 0.227 163 P C 0.423 177.690 177.300 -0.056 0.000 1.161 163 P CA 0.719 63.792 63.100 -0.045 0.000 0.788 163 P CB 0.353 32.030 31.700 -0.038 0.000 0.822 164 M N 0.513 120.090 119.600 -0.037 0.000 2.239 164 M HA 0.142 4.622 4.480 0.001 0.000 0.348 164 M C -0.395 175.878 176.300 -0.044 0.000 1.239 164 M CA 0.639 55.917 55.300 -0.035 0.000 1.114 164 M CB 0.356 32.950 32.600 -0.011 0.000 1.641 164 M HN -0.269 nan 8.290 nan 0.000 0.453 165 K N 4.744 125.111 120.400 -0.054 0.000 2.426 165 K HA 0.629 4.950 4.320 0.001 0.000 0.251 165 K C -1.519 175.080 176.600 -0.001 0.000 0.941 165 K CA -0.655 55.605 56.287 -0.045 0.000 0.808 165 K CB 2.263 34.674 32.500 -0.149 0.000 1.265 165 K HN 0.668 nan 8.250 nan 0.000 0.432 166 I N 3.677 124.271 120.570 0.039 0.000 2.378 166 I HA 0.325 4.495 4.170 0.001 0.000 0.291 166 I C -0.614 175.559 176.117 0.092 0.000 0.992 166 I CA -0.956 60.374 61.300 0.049 0.000 1.154 166 I CB 1.256 39.276 38.000 0.034 0.000 1.315 166 I HN 0.299 nan 8.210 nan 0.000 0.448 167 I N 5.405 126.024 120.570 0.082 0.000 2.354 167 I HA 0.473 4.643 4.170 0.001 0.000 0.292 167 I C 0.401 176.528 176.117 0.018 0.000 0.989 167 I CA -0.654 60.702 61.300 0.093 0.000 1.188 167 I CB 1.315 39.380 38.000 0.109 0.000 1.342 167 I HN 0.527 nan 8.210 nan 0.000 0.457 168 A N 7.008 129.821 122.820 -0.012 0.000 2.276 168 A HA 0.755 5.076 4.320 0.001 0.000 0.316 168 A C -0.500 176.929 177.584 -0.258 0.000 1.229 168 A CA -0.447 51.487 52.037 -0.171 0.000 0.851 168 A CB 0.919 19.858 19.000 -0.101 0.000 1.165 168 A HN 0.456 nan 8.150 nan 0.000 0.513 169 V N 2.678 122.343 119.914 -0.415 0.000 2.588 169 V HA 0.418 4.538 4.120 0.001 0.000 0.304 169 V C -1.454 174.368 176.094 -0.453 0.000 1.042 169 V CA -0.371 61.767 62.300 -0.269 0.000 0.877 169 V CB 1.326 33.093 31.823 -0.093 0.000 0.996 169 V HN 0.770 nan 8.190 nan 0.000 0.425 170 Y N 5.357 125.677 120.300 0.034 0.000 2.646 170 Y HA 0.471 5.023 4.550 0.003 0.000 0.334 170 Y C -2.526 173.404 175.900 0.050 0.000 1.004 170 Y CA -2.652 55.470 58.100 0.037 0.000 1.301 170 Y CB 1.559 40.029 38.460 0.017 0.000 1.093 170 Y HN 0.451 nan 8.280 nan 0.000 0.530 171 P HA 0.411 nan 4.420 nan 0.000 0.282 171 P C 0.096 177.491 177.300 0.159 0.000 1.249 171 P CA -0.209 62.974 63.100 0.137 0.000 0.806 171 P CB 1.814 33.575 31.700 0.102 0.000 0.984 172 G N -0.647 108.235 108.800 0.137 0.000 2.667 172 G HA2 0.514 4.475 3.960 0.001 0.000 0.298 172 G HA3 0.514 4.475 3.960 0.001 0.000 0.298 172 G C 0.135 175.110 174.900 0.126 0.000 1.377 172 G CA -0.565 44.619 45.100 0.140 0.000 0.964 172 G HN 0.741 nan 8.290 nan 0.000 0.493 173 G N -0.200 108.683 108.800 0.138 0.000 2.137 173 G HA2 -0.223 3.737 3.960 0.001 0.000 0.237 173 G HA3 -0.223 3.737 3.960 0.001 0.000 0.237 173 G C 0.391 175.415 174.900 0.207 0.000 1.002 173 G CA 0.670 45.872 45.100 0.170 0.000 0.702 173 G HN 0.674 nan 8.290 nan 0.000 0.515 174 M N -0.251 119.420 119.600 0.119 0.000 2.409 174 M HA 0.600 5.080 4.480 0.001 0.000 0.329 174 M C 1.834 178.014 176.300 -0.199 0.000 1.180 174 M CA -0.083 55.234 55.300 0.029 0.000 1.053 174 M CB 1.430 34.043 32.600 0.021 0.000 1.586 174 M HN 0.268 nan 8.290 nan 0.000 0.461 175 A N 1.489 123.981 122.820 -0.547 0.000 1.903 175 A HA -0.213 4.108 4.320 0.001 0.000 0.219 175 A C 2.198 179.579 177.584 -0.339 0.000 1.191 175 A CA 3.087 54.621 52.037 -0.837 0.000 0.638 175 A CB -1.862 16.727 19.000 -0.686 0.000 0.823 175 A HN 1.102 nan 8.150 nan 0.000 0.451 176 T N -1.874 112.582 114.554 -0.164 0.000 2.634 176 T HA -0.027 4.324 4.350 0.001 0.000 0.256 176 T C 1.054 175.753 174.700 -0.001 0.000 1.131 176 T CA 3.936 66.008 62.100 -0.047 0.000 1.149 176 T CB -0.897 67.981 68.868 0.017 0.000 0.849 176 T HN 1.690 nan 8.240 nan 0.000 0.457 177 E N -1.040 119.171 120.200 0.018 0.000 2.738 177 E HA 0.584 4.935 4.350 0.001 0.000 0.347 177 E C -0.814 175.782 176.600 -0.006 0.000 1.077 177 E CA -0.119 56.340 56.400 0.098 0.000 0.755 177 E CB -0.664 29.095 29.700 0.098 0.000 1.576 177 E HN 1.531 nan 8.360 nan 0.000 0.379 178 F N 0.980 120.864 119.950 -0.109 0.000 2.579 178 F HA 0.930 5.458 4.527 0.001 0.000 0.324 178 F C -0.611 175.042 175.800 -0.244 0.000 1.058 178 F CA -1.702 56.201 58.000 -0.161 0.000 0.944 178 F CB 1.420 40.429 39.000 0.015 0.000 1.245 178 F HN 0.667 nan 8.300 nan 0.000 0.477 179 W N 3.196 124.174 121.300 -0.536 0.000 2.728 179 W HA 0.492 5.152 4.660 -0.001 0.000 0.324 179 W C -1.593 174.779 176.519 -0.245 0.000 1.012 179 W CA -0.510 56.517 57.345 -0.531 0.000 1.279 179 W CB 1.534 30.439 29.460 -0.924 0.000 1.289 179 W HN 0.765 nan 8.180 nan 0.000 0.418 180 E N 2.650 122.574 120.200 -0.460 0.000 2.171 180 E HA 0.126 4.476 4.350 0.001 0.000 0.271 180 E C 0.433 176.642 176.600 -0.652 0.000 0.916 180 E CA -0.346 55.808 56.400 -0.410 0.000 0.774 180 E CB 2.512 32.079 29.700 -0.222 0.000 1.128 180 E HN 0.339 nan 8.360 nan 0.000 0.403 181 T N 0.868 115.134 114.554 -0.481 0.000 3.113 181 T HA 0.019 4.370 4.350 0.001 0.000 0.256 181 T C 0.253 174.798 174.700 -0.257 0.000 1.131 181 T CA 0.728 62.585 62.100 -0.406 0.000 1.074 181 T CB 0.113 68.851 68.868 -0.216 0.000 0.944 181 T HN 0.544 nan 8.240 nan 0.000 0.516 182 S N -1.803 113.768 115.700 -0.215 0.000 2.597 182 S HA 0.672 5.142 4.470 0.001 0.000 0.274 182 S C -0.464 174.058 174.600 -0.131 0.000 1.132 182 S CA -0.270 57.841 58.200 -0.149 0.000 0.835 182 S CB 1.306 64.442 63.200 -0.105 0.000 1.092 182 S HN 0.614 nan 8.310 nan 0.000 0.457 183 G N 0.860 109.595 108.800 -0.107 0.000 2.313 183 G HA2 0.423 4.384 3.960 0.001 0.000 0.296 183 G HA3 0.423 4.384 3.960 0.001 0.000 0.296 183 G C -1.943 172.907 174.900 -0.083 0.000 1.356 183 G CA -0.984 44.058 45.100 -0.097 0.000 0.833 183 G HN 0.775 nan 8.290 nan 0.000 0.552 184 K N -0.000 120.351 120.400 -0.081 0.000 2.127 184 K HA 0.567 4.887 4.320 0.001 0.000 0.240 184 K C 0.784 177.341 176.600 -0.071 0.000 1.024 184 K CA -0.097 56.148 56.287 -0.069 0.000 0.918 184 K CB 0.748 33.209 32.500 -0.066 0.000 1.108 184 K HN 0.742 nan 8.250 nan 0.000 0.485 185 S N 0.869 116.535 115.700 -0.057 0.000 2.525 185 S HA 0.087 4.557 4.470 0.001 0.000 0.285 185 S C 0.524 175.088 174.600 -0.060 0.000 1.283 185 S CA -0.616 57.556 58.200 -0.047 0.000 1.072 185 S CB -0.182 62.999 63.200 -0.032 0.000 0.867 185 S HN 0.373 nan 8.310 nan 0.000 0.492 190 S N 1.296 116.766 115.700 -0.384 0.000 2.440 190 S HA 0.214 4.684 4.470 0.001 0.000 0.238 190 S C 0.069 174.156 174.600 -0.855 0.000 1.010 190 S CA 1.075 58.821 58.200 -0.756 0.000 0.972 190 S CB -0.336 62.110 63.200 -1.257 0.000 0.774 190 S HN 0.670 nan 8.310 nan 0.000 0.501 191 F N -0.930 119.018 119.950 -0.004 0.000 2.613 191 F HA 0.476 5.003 4.527 0.000 0.000 0.314 191 F C -0.156 175.649 175.800 0.009 0.000 1.075 191 F CA -1.359 56.643 58.000 0.004 0.000 0.945 191 F CB 1.301 40.306 39.000 0.007 0.000 1.310 191 F HN -0.153 nan 8.300 nan 0.000 0.467 192 M N 2.754 122.495 119.600 0.234 0.000 2.184 192 M HA 0.243 4.723 4.480 0.001 0.000 0.351 192 M C 0.115 176.497 176.300 0.137 0.000 1.395 192 M CA -0.236 55.148 55.300 0.139 0.000 1.117 192 M CB 0.599 33.264 32.600 0.108 0.000 1.708 192 M HN 0.733 nan 8.290 nan 0.000 0.468 193 S N 4.413 120.175 115.700 0.103 0.000 2.572 193 S HA 0.307 4.777 4.470 0.001 0.000 0.279 193 S C 1.137 175.766 174.600 0.048 0.000 1.341 193 S CA -0.196 58.050 58.200 0.077 0.000 1.043 193 S CB 1.282 64.516 63.200 0.057 0.000 0.887 193 S HN 0.867 nan 8.310 nan 0.000 0.516 194 A N 1.852 124.690 122.820 0.030 0.000 1.948 194 A HA -0.159 4.161 4.320 0.001 0.000 0.220 194 A C 2.139 179.730 177.584 0.012 0.000 1.177 194 A CA 1.889 53.936 52.037 0.017 0.000 0.636 194 A CB -1.220 17.783 19.000 0.005 0.000 0.815 194 A HN 1.042 nan 8.150 nan 0.000 0.449 195 E N -0.316 119.889 120.200 0.009 0.000 2.038 195 E HA -0.257 4.093 4.350 0.001 0.000 0.195 195 E C 1.298 177.898 176.600 0.001 0.000 1.000 195 E CA 1.632 58.031 56.400 -0.002 0.000 0.803 195 E CB -0.117 29.582 29.700 -0.001 0.000 0.750 195 E HN 0.585 nan 8.360 nan 0.000 0.448 196 D N -0.086 120.323 120.400 0.015 0.000 2.123 196 D HA -0.069 4.572 4.640 0.001 0.000 0.200 196 D C 1.852 178.166 176.300 0.024 0.000 0.976 196 D CA 1.167 55.178 54.000 0.018 0.000 0.831 196 D CB -0.407 40.408 40.800 0.026 0.000 0.974 196 D HN 0.288 nan 8.370 nan 0.000 0.469 197 A N 1.368 124.207 122.820 0.032 0.000 1.892 197 A HA -0.146 4.174 4.320 0.001 0.000 0.218 197 A C 2.327 179.929 177.584 0.031 0.000 1.188 197 A CA 2.513 54.572 52.037 0.037 0.000 0.631 197 A CB -0.783 18.243 19.000 0.044 0.000 0.822 197 A HN 0.248 nan 8.150 nan 0.000 0.447 198 A N -0.704 122.127 122.820 0.018 0.000 1.930 198 A HA 0.015 4.335 4.320 0.001 0.000 0.217 198 A C 2.194 179.783 177.584 0.007 0.000 1.175 198 A CA 1.380 53.422 52.037 0.007 0.000 0.627 198 A CB -0.528 18.462 19.000 -0.017 0.000 0.815 198 A HN 0.478 nan 8.150 nan 0.000 0.443 199 L N -1.136 120.087 121.223 -0.001 0.000 2.017 199 L HA -0.225 4.116 4.340 0.001 0.000 0.208 199 L C 2.902 179.798 176.870 0.045 0.000 1.073 199 L CA 1.706 56.550 54.840 0.006 0.000 0.745 199 L CB -0.350 41.707 42.059 -0.003 0.000 0.894 199 L HN 0.445 nan 8.230 nan 0.000 0.432 200 M N -0.919 118.703 119.600 0.036 0.000 2.117 200 M HA -0.232 4.249 4.480 0.001 0.000 0.262 200 M C 2.232 178.555 176.300 0.039 0.000 1.065 200 M CA 1.798 57.120 55.300 0.037 0.000 1.114 200 M CB -0.322 32.299 32.600 0.034 0.000 1.361 200 M HN 0.212 nan 8.290 nan 0.000 0.408 201 I N -1.025 119.571 120.570 0.044 0.000 2.202 201 I HA -0.324 3.846 4.170 0.001 0.000 0.242 201 I C 2.723 178.858 176.117 0.030 0.000 1.091 201 I CA 1.227 62.552 61.300 0.041 0.000 1.368 201 I CB -0.757 37.272 38.000 0.048 0.000 1.058 201 I HN 0.379 nan 8.210 nan 0.000 0.410 202 H N 1.276 120.306 119.070 -0.067 0.000 2.290 202 H HA -0.171 4.385 4.556 0.001 0.000 0.298 202 H C 2.180 177.471 175.328 -0.063 0.000 1.087 202 H CA 2.108 58.081 56.048 -0.125 0.000 1.291 202 H CB -0.334 29.285 29.762 -0.238 0.000 1.369 202 H HN 0.352 nan 8.280 nan 0.000 0.492 203 G N 0.272 109.088 108.800 0.026 0.000 2.491 203 G HA2 -0.319 3.642 3.960 0.001 0.000 0.218 203 G HA3 -0.319 3.642 3.960 0.001 0.000 0.218 203 G C 1.974 176.845 174.900 -0.048 0.000 1.180 203 G CA 1.683 46.780 45.100 -0.006 0.000 0.774 203 G HN 0.598 nan 8.290 nan 0.000 0.562 204 A N 0.277 123.082 122.820 -0.025 0.000 1.933 204 A HA 0.159 4.480 4.320 0.001 0.000 0.218 204 A C 2.382 179.956 177.584 -0.017 0.000 1.175 204 A CA 1.217 53.246 52.037 -0.013 0.000 0.628 204 A CB -0.328 18.676 19.000 0.006 0.000 0.814 204 A HN 0.367 nan 8.150 nan 0.000 0.444 205 L N -0.628 120.570 121.223 -0.042 0.000 2.478 205 L HA 0.028 4.369 4.340 0.001 0.000 0.223 205 L C 1.715 178.555 176.870 -0.050 0.000 1.140 205 L CA 0.327 55.157 54.840 -0.017 0.000 0.842 205 L CB -0.237 41.825 42.059 0.005 0.000 0.953 205 L HN 0.360 nan 8.230 nan 0.000 0.452 206 A N 1.952 124.696 122.820 -0.127 0.000 3.063 206 A HA 0.048 4.369 4.320 0.001 0.000 0.263 206 A C 0.364 177.932 177.584 -0.026 0.000 1.736 206 A CA -0.395 51.578 52.037 -0.107 0.000 1.408 206 A CB -1.138 17.762 19.000 -0.167 0.000 1.108 206 A HN 0.461 nan 8.150 nan 0.000 0.621 207 N N 1.708 120.414 118.700 0.010 0.000 2.411 207 N HA 0.158 4.899 4.740 0.001 0.000 0.259 207 N C 0.166 175.693 175.510 0.028 0.000 1.103 207 N CA -0.243 52.829 53.050 0.037 0.000 0.954 207 N CB 0.913 39.453 38.487 0.089 0.000 1.085 207 N HN 0.435 nan 8.380 nan 0.000 0.485 208 I N 1.254 121.839 120.570 0.025 0.000 3.883 208 I HA 0.184 4.354 4.170 0.001 0.000 0.326 208 I C 1.344 177.475 176.117 0.023 0.000 1.283 208 I CA -0.134 61.179 61.300 0.021 0.000 1.161 208 I CB 0.153 38.164 38.000 0.017 0.000 1.012 208 I HN 0.621 nan 8.210 nan 0.000 0.421 209 G N -0.424 108.394 108.800 0.031 0.000 3.251 209 G HA2 0.310 4.270 3.960 0.001 0.000 0.248 209 G HA3 0.310 4.270 3.960 0.001 0.000 0.248 209 G C 0.429 175.354 174.900 0.043 0.000 1.320 209 G CA 0.305 45.424 45.100 0.031 0.000 0.982 209 G HN 0.047 nan 8.290 nan 0.000 0.575 210 N N -0.927 117.798 118.700 0.043 0.000 2.398 210 N HA 0.401 5.141 4.740 0.001 0.000 0.188 210 N C 0.962 176.526 175.510 0.089 0.000 1.122 210 N CA 0.542 53.624 53.050 0.053 0.000 0.866 210 N CB 0.378 38.887 38.487 0.037 0.000 0.970 210 N HN 0.864 nan 8.380 nan 0.000 0.462 211 G N -0.413 108.439 108.800 0.088 0.000 2.412 211 G HA2 0.565 4.525 3.960 0.001 0.000 0.318 211 G HA3 0.565 4.525 3.960 0.001 0.000 0.318 211 G C -0.631 174.376 174.900 0.178 0.000 1.146 211 G CA -0.394 44.768 45.100 0.104 0.000 0.882 211 G HN 0.676 nan 8.290 nan 0.000 0.501 212 Y N -1.000 119.301 120.300 0.003 0.000 2.581 212 Y HA 0.681 5.232 4.550 0.002 0.000 0.345 212 Y C -0.838 175.065 175.900 0.006 0.000 1.036 212 Y CA -1.622 56.480 58.100 0.002 0.000 1.042 212 Y CB 1.593 40.054 38.460 0.002 0.000 1.289 212 Y HN 0.356 nan 8.280 nan 0.000 0.471 213 V N 3.272 123.133 119.914 -0.088 0.000 2.389 213 V HA 0.091 4.211 4.120 0.001 0.000 0.264 213 V C 0.746 176.742 176.094 -0.164 0.000 1.049 213 V CA 0.639 62.849 62.300 -0.150 0.000 0.932 213 V CB 0.435 32.242 31.823 -0.026 0.000 1.011 213 V HN 1.001 nan 8.190 nan 0.000 0.475 214 S N 2.640 118.129 115.700 -0.351 0.000 2.478 214 S HA 0.120 4.591 4.470 0.001 0.000 0.222 214 S C 0.157 174.758 174.600 0.001 0.000 1.008 214 S CA -0.046 58.065 58.200 -0.148 0.000 0.928 214 S CB 0.047 63.097 63.200 -0.250 0.000 0.781 214 S HN 0.774 nan 8.310 nan 0.000 0.518 215 D N -0.107 120.290 120.400 -0.004 0.000 2.977 215 D HA 0.612 5.252 4.640 0.001 0.000 0.220 215 D C -1.582 174.767 176.300 0.081 0.000 1.267 215 D CA -0.271 53.777 54.000 0.081 0.000 0.884 215 D CB 2.085 42.956 40.800 0.119 0.000 1.667 215 D HN 0.260 nan 8.370 nan 0.000 0.536 216 I N 1.119 121.764 120.570 0.124 0.000 2.656 216 I HA 0.489 4.660 4.170 0.001 0.000 0.292 216 I C -1.334 174.894 176.117 0.186 0.000 1.144 216 I CA -0.199 61.166 61.300 0.110 0.000 1.038 216 I CB 1.981 40.016 38.000 0.059 0.000 1.244 216 I HN 0.289 nan 8.210 nan 0.000 0.420 217 T N 6.068 120.710 114.554 0.147 0.000 2.807 217 T HA 0.623 4.973 4.350 0.001 0.000 0.279 217 T C -0.908 173.851 174.700 0.097 0.000 0.993 217 T CA -0.443 61.751 62.100 0.156 0.000 0.970 217 T CB 1.847 70.773 68.868 0.097 0.000 0.950 217 T HN 0.260 nan 8.240 nan 0.000 0.441 218 V N 3.663 123.638 119.914 0.101 0.000 2.709 218 V HA 0.573 4.693 4.120 0.001 0.000 0.308 218 V C -0.524 175.618 176.094 0.080 0.000 1.062 218 V CA -0.910 61.435 62.300 0.076 0.000 0.901 218 V CB 2.147 34.011 31.823 0.068 0.000 1.003 218 V HN 0.878 nan 8.190 nan 0.000 0.425 219 N N 1.464 120.203 118.700 0.066 0.000 2.284 219 N HA 0.584 5.325 4.740 0.001 0.000 0.289 219 N C -0.761 174.785 175.510 0.061 0.000 1.179 219 N CA -1.044 52.047 53.050 0.068 0.000 0.774 219 N CB 2.241 40.762 38.487 0.056 0.000 1.548 219 N HN 0.800 nan 8.380 nan 0.000 0.473 220 R N 0.833 121.374 120.500 0.068 0.000 2.594 220 R HA 0.167 4.507 4.340 0.001 0.000 0.272 220 R C -0.753 175.568 176.300 0.036 0.000 1.074 220 R CA -0.292 55.843 56.100 0.057 0.000 1.105 220 R CB 0.420 30.763 30.300 0.072 0.000 1.008 220 R HN 0.511 nan 8.270 nan 0.000 0.472 221 E N 1.750 121.964 120.200 0.024 0.000 2.249 221 E HA 0.574 4.925 4.350 0.001 0.000 0.280 221 E C -0.094 176.507 176.600 0.001 0.000 1.016 221 E CA -0.893 55.514 56.400 0.012 0.000 0.830 221 E CB 1.672 31.378 29.700 0.009 0.000 1.081 221 E HN 0.867 nan 8.360 nan 0.000 0.395 222 G N 0.000 108.798 108.800 -0.004 0.000 5.446 222 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 222 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 222 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925