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 1xi8_1_B DATA FIRST_RESID 6 DATA SEQUENCE RLTPYEEALS IVLNDLKEIE EVEYVPLKDA LGRVLAEDIV ASYDLXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSFAG EDVKKGDIAL DATA SEQUENCE KKGTILRPQD LALLKALGIR KVPVKVKPKV GIIITGXXXX XXXXXXXXXX DATA SEQUENCE XXXXDTNSIM LSALVERYFG EPILYGVVPD NEDLIRSALE KAKRECDLVL DATA SEQUENCE ITGXXXXXXX XXXXXXVNLL FHGTTIRPGR PIGYGERVFV MSGYPVAVFT DATA SEQUENCE QFHLFVKHAL AKLVGAKDYE VKVRAVLEDD VPSQLGRYEF VRVMYRDGKA DATA SEQUENCE KVIKKXXXXI ISSLVQSNAY LVVPEDVEGY RRGEEVWVTL Y 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.315 176.300 0.026 0.000 0.893 6 R CA 0.000 56.114 56.100 0.024 0.000 0.921 6 R CB 0.000 30.317 30.300 0.028 0.000 0.687 7 L N 1.815 123.052 121.223 0.023 0.000 2.499 7 L HA 0.249 4.582 4.340 -0.011 0.000 0.273 7 L C 0.449 177.325 176.870 0.010 0.000 1.195 7 L CA 0.046 54.900 54.840 0.023 0.000 0.882 7 L CB 1.293 43.371 42.059 0.032 0.000 1.133 7 L HN 0.388 nan 8.230 nan 0.000 0.483 8 T N 4.627 119.170 114.554 -0.018 0.000 2.752 8 T HA 0.183 4.526 4.350 -0.011 0.000 0.295 8 T C -2.158 172.505 174.700 -0.063 0.000 0.923 8 T CA -1.033 61.020 62.100 -0.078 0.000 1.112 8 T CB 0.551 69.285 68.868 -0.223 0.000 0.884 8 T HN 0.359 nan 8.240 nan 0.000 0.525 9 P HA -0.038 nan 4.420 nan 0.000 0.266 9 P C 0.371 177.652 177.300 -0.031 0.000 1.186 9 P CA -0.152 62.954 63.100 0.010 0.000 0.767 9 P CB 0.470 32.175 31.700 0.009 0.000 0.820 10 Y N 2.877 123.102 120.300 -0.125 0.000 2.070 10 Y HA -0.347 4.196 4.550 -0.012 0.000 0.280 10 Y C 2.607 178.333 175.900 -0.290 0.000 1.148 10 Y CA 2.921 60.861 58.100 -0.267 0.000 1.125 10 Y CB -0.880 37.172 38.460 -0.681 0.000 0.975 10 Y HN 0.433 nan 8.280 nan 0.000 0.492 11 E N 0.825 120.721 120.200 -0.505 0.000 2.097 11 E HA -0.324 4.020 4.350 -0.011 0.000 0.196 11 E C 1.961 178.324 176.600 -0.394 0.000 1.000 11 E CA 1.695 57.770 56.400 -0.543 0.000 0.804 11 E CB -1.076 28.490 29.700 -0.223 0.000 0.740 11 E HN 0.809 nan 8.360 nan 0.000 0.454 12 E N -0.238 119.809 120.200 -0.254 0.000 2.038 12 E HA -0.081 4.262 4.350 -0.011 0.000 0.195 12 E C 2.410 178.880 176.600 -0.217 0.000 1.000 12 E CA 1.309 57.597 56.400 -0.186 0.000 0.803 12 E CB -0.338 29.283 29.700 -0.130 0.000 0.750 12 E HN 0.488 nan 8.360 nan 0.000 0.448 13 A N 1.009 123.639 122.820 -0.316 0.000 1.908 13 A HA -0.196 4.118 4.320 -0.011 0.000 0.218 13 A C 2.200 179.745 177.584 -0.066 0.000 1.181 13 A CA 1.561 53.340 52.037 -0.429 0.000 0.627 13 A CB -0.841 17.753 19.000 -0.677 0.000 0.818 13 A HN 0.422 nan 8.150 nan 0.000 0.445 14 L N -0.309 120.768 121.223 -0.244 0.000 2.042 14 L HA -0.126 4.207 4.340 -0.011 0.000 0.210 14 L C 2.627 179.412 176.870 -0.142 0.000 1.076 14 L CA 2.568 57.248 54.840 -0.266 0.000 0.749 14 L CB -0.768 40.864 42.059 -0.711 0.000 0.893 14 L HN 0.342 nan 8.230 nan 0.000 0.432 15 S N -0.934 114.667 115.700 -0.166 0.000 2.368 15 S HA -0.123 4.341 4.470 -0.011 0.000 0.224 15 S C 2.025 176.605 174.600 -0.033 0.000 1.029 15 S CA 1.292 59.431 58.200 -0.102 0.000 0.988 15 S CB -0.354 62.784 63.200 -0.103 0.000 0.838 15 S HN 0.460 nan 8.310 nan 0.000 0.462 16 I N 1.803 122.382 120.570 0.015 0.000 2.091 16 I HA -0.227 3.936 4.170 -0.011 0.000 0.239 16 I C 2.488 178.641 176.117 0.059 0.000 1.061 16 I CA 1.862 63.219 61.300 0.094 0.000 1.317 16 I CB -0.821 37.320 38.000 0.235 0.000 1.031 16 I HN 0.364 nan 8.210 nan 0.000 0.401 17 V N -0.237 119.707 119.914 0.049 0.000 2.332 17 V HA -0.263 3.851 4.120 -0.011 0.000 0.248 17 V C 2.258 178.234 176.094 -0.197 0.000 1.055 17 V CA 1.699 63.831 62.300 -0.281 0.000 1.038 17 V CB -0.911 30.735 31.823 -0.294 0.000 0.651 17 V HN 0.379 nan 8.190 nan 0.000 0.450 18 L N 0.570 121.747 121.223 -0.077 0.000 2.056 18 L HA -0.096 4.237 4.340 -0.011 0.000 0.207 18 L C 2.656 179.501 176.870 -0.042 0.000 1.078 18 L CA 2.004 56.811 54.840 -0.054 0.000 0.749 18 L CB -0.801 41.228 42.059 -0.049 0.000 0.901 18 L HN 0.393 nan 8.230 nan 0.000 0.433 19 N N -0.267 118.414 118.700 -0.031 0.000 2.381 19 N HA -0.184 4.549 4.740 -0.011 0.000 0.182 19 N C 1.142 176.650 175.510 -0.003 0.000 1.025 19 N CA 1.050 54.091 53.050 -0.014 0.000 0.888 19 N CB -0.313 38.170 38.487 -0.007 0.000 0.965 19 N HN 0.290 nan 8.380 nan 0.000 0.438 20 D N -0.314 120.084 120.400 -0.004 0.000 2.328 20 D HA 0.165 4.798 4.640 -0.011 0.000 0.221 20 D C -0.582 175.734 176.300 0.026 0.000 1.072 20 D CA 0.110 54.129 54.000 0.031 0.000 0.850 20 D CB 0.214 41.078 40.800 0.107 0.000 0.922 20 D HN 0.089 nan 8.370 nan 0.000 0.516 21 L N -0.030 121.191 121.223 -0.004 0.000 2.408 21 L HA 0.627 4.961 4.340 -0.011 0.000 0.268 21 L C -0.020 176.851 176.870 0.001 0.000 0.986 21 L CA -1.034 53.809 54.840 0.005 0.000 0.820 21 L CB 2.039 44.095 42.059 -0.006 0.000 1.303 21 L HN -0.235 nan 8.230 nan 0.000 0.411 22 K N 1.927 122.331 120.400 0.006 0.000 2.274 22 K HA 0.381 4.694 4.320 -0.011 0.000 0.262 22 K C -0.261 176.337 176.600 -0.004 0.000 0.961 22 K CA -0.723 55.563 56.287 -0.001 0.000 0.833 22 K CB 1.620 34.121 32.500 0.002 0.000 1.102 22 K HN 0.724 nan 8.250 nan 0.000 0.436 23 E N 2.260 122.452 120.200 -0.012 0.000 2.652 23 E HA -0.022 4.321 4.350 -0.011 0.000 0.255 23 E C -0.437 176.154 176.600 -0.015 0.000 0.952 23 E CA 0.022 56.410 56.400 -0.020 0.000 0.947 23 E CB -0.019 29.664 29.700 -0.029 0.000 0.912 23 E HN 0.545 nan 8.360 nan 0.000 0.489 24 I N 4.369 124.930 120.570 -0.014 0.000 2.587 24 I HA -0.039 4.124 4.170 -0.011 0.000 0.284 24 I C 1.519 177.625 176.117 -0.017 0.000 1.134 24 I CA 0.781 62.076 61.300 -0.010 0.000 1.410 24 I CB 0.934 38.932 38.000 -0.004 0.000 1.392 24 I HN 0.786 nan 8.210 nan 0.000 0.545 25 E N 5.806 125.999 120.200 -0.012 0.000 2.465 25 E HA 0.023 4.366 4.350 -0.011 0.000 0.191 25 E C 0.518 177.111 176.600 -0.012 0.000 1.053 25 E CA 0.033 56.425 56.400 -0.014 0.000 0.869 25 E CB -0.071 29.625 29.700 -0.007 0.000 0.977 25 E HN 0.581 nan 8.360 nan 0.000 0.483 26 E N 0.908 121.102 120.200 -0.010 0.000 2.159 26 E HA 0.193 4.536 4.350 -0.011 0.000 0.272 26 E C 0.198 176.783 176.600 -0.024 0.000 1.138 26 E CA -0.008 56.389 56.400 -0.005 0.000 0.915 26 E CB 0.838 30.540 29.700 0.002 0.000 1.028 26 E HN 0.483 nan 8.360 nan 0.000 0.423 27 V N 1.297 121.195 119.914 -0.026 0.000 2.743 27 V HA 0.613 4.727 4.120 -0.011 0.000 0.301 27 V C -0.029 176.022 176.094 -0.071 0.000 1.057 27 V CA -0.630 61.617 62.300 -0.088 0.000 1.006 27 V CB 1.546 33.300 31.823 -0.115 0.000 1.024 27 V HN 0.658 nan 8.190 nan 0.000 0.473 28 E N 2.502 122.596 120.200 -0.176 0.000 2.413 28 E HA 0.585 4.929 4.350 -0.011 0.000 0.277 28 E C -2.152 174.302 176.600 -0.243 0.000 0.958 28 E CA -1.017 55.341 56.400 -0.070 0.000 0.779 28 E CB 2.015 31.715 29.700 0.000 0.000 1.278 28 E HN 0.637 nan 8.360 nan 0.000 0.456 29 Y N 0.592 120.893 120.300 0.002 0.000 2.364 29 Y HA 0.535 5.078 4.550 -0.011 0.000 0.340 29 Y C -0.220 175.683 175.900 0.004 0.000 0.975 29 Y CA -0.702 57.399 58.100 0.002 0.000 1.089 29 Y CB 2.249 40.710 38.460 0.001 0.000 1.192 29 Y HN 0.564 nan 8.280 nan 0.000 0.454 30 V N 0.765 120.744 119.914 0.108 0.000 3.078 30 V HA 0.773 4.887 4.120 -0.011 0.000 0.311 30 V C -3.031 173.102 176.094 0.065 0.000 1.138 30 V CA -3.315 59.027 62.300 0.069 0.000 1.007 30 V CB 2.133 33.974 31.823 0.030 0.000 1.045 30 V HN 0.427 nan 8.190 nan 0.000 0.432 31 P HA 0.354 nan 4.420 nan 0.000 0.271 31 P C 1.198 178.518 177.300 0.032 0.000 1.218 31 P CA -0.293 62.832 63.100 0.042 0.000 0.780 31 P CB 0.773 32.493 31.700 0.033 0.000 0.901 32 L N 1.277 122.518 121.223 0.031 0.000 1.991 32 L HA -0.385 3.948 4.340 -0.011 0.000 0.221 32 L C 2.794 179.675 176.870 0.019 0.000 1.079 32 L CA 3.105 57.959 54.840 0.024 0.000 0.778 32 L CB -1.478 40.595 42.059 0.023 0.000 0.893 32 L HN 0.465 nan 8.230 nan 0.000 0.437 33 K N -0.095 120.316 120.400 0.019 0.000 2.071 33 K HA -0.286 4.027 4.320 -0.011 0.000 0.217 33 K C 1.517 178.127 176.600 0.016 0.000 1.054 33 K CA 2.346 58.643 56.287 0.017 0.000 0.937 33 K CB -1.370 31.139 32.500 0.016 0.000 0.719 33 K HN 0.518 nan 8.250 nan 0.000 0.454 34 D N -0.519 119.891 120.400 0.017 0.000 2.352 34 D HA 0.192 4.826 4.640 -0.011 0.000 0.232 34 D C 1.559 177.868 176.300 0.014 0.000 1.055 34 D CA 0.812 54.821 54.000 0.016 0.000 0.891 34 D CB 0.205 41.016 40.800 0.018 0.000 0.897 34 D HN 0.559 nan 8.370 nan 0.000 0.529 35 A N 0.327 123.155 122.820 0.013 0.000 2.195 35 A HA 0.067 4.380 4.320 -0.011 0.000 0.210 35 A C 1.031 178.621 177.584 0.011 0.000 1.165 35 A CA -0.312 51.729 52.037 0.007 0.000 0.806 35 A CB 0.028 19.030 19.000 0.003 0.000 0.847 35 A HN 0.178 nan 8.150 nan 0.000 0.482 36 L N 0.698 121.930 121.223 0.015 0.000 2.601 36 L HA 0.369 4.703 4.340 -0.011 0.000 0.277 36 L C 1.354 178.240 176.870 0.026 0.000 1.219 36 L CA 1.688 56.539 54.840 0.019 0.000 0.915 36 L CB -0.205 41.864 42.059 0.017 0.000 1.160 36 L HN 0.784 nan 8.230 nan 0.000 0.494 37 G N 3.414 112.237 108.800 0.038 0.000 2.234 37 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.260 37 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.260 37 G C 0.748 175.698 174.900 0.083 0.000 0.987 37 G CA 0.406 45.544 45.100 0.063 0.000 0.625 37 G HN 0.664 nan 8.290 nan 0.000 0.532 38 R N -0.265 120.261 120.500 0.044 0.000 2.528 38 R HA 0.541 4.875 4.340 -0.011 0.000 0.271 38 R C 0.120 176.412 176.300 -0.014 0.000 1.056 38 R CA -0.499 55.617 56.100 0.026 0.000 1.117 38 R CB 1.449 31.751 30.300 0.003 0.000 1.085 38 R HN 0.073 nan 8.270 nan 0.000 0.530 39 V N 3.934 123.815 119.914 -0.054 0.000 2.406 39 V HA 0.076 4.189 4.120 -0.011 0.000 0.272 39 V C 0.105 176.139 176.094 -0.101 0.000 1.043 39 V CA -0.639 61.592 62.300 -0.115 0.000 0.915 39 V CB 1.055 32.754 31.823 -0.206 0.000 0.988 39 V HN 0.479 nan 8.190 nan 0.000 0.466 40 L N 5.163 126.333 121.223 -0.089 0.000 2.559 40 L HA 0.192 4.525 4.340 -0.011 0.000 0.274 40 L C 1.348 178.160 176.870 -0.098 0.000 1.205 40 L CA 1.032 55.821 54.840 -0.086 0.000 0.907 40 L CB 0.690 42.710 42.059 -0.065 0.000 1.153 40 L HN 0.783 nan 8.230 nan 0.000 0.490 41 A N 4.598 127.348 122.820 -0.116 0.000 1.970 41 A HA 0.060 4.374 4.320 -0.011 0.000 0.216 41 A C 0.713 178.248 177.584 -0.082 0.000 1.170 41 A CA 1.096 53.065 52.037 -0.113 0.000 0.645 41 A CB -0.230 18.678 19.000 -0.154 0.000 0.816 41 A HN 0.768 nan 8.150 nan 0.000 0.447 42 E N -0.052 120.105 120.200 -0.072 0.000 2.449 42 E HA 0.302 4.646 4.350 -0.011 0.000 0.278 42 E C -1.919 174.658 176.600 -0.038 0.000 0.992 42 E CA -0.841 55.532 56.400 -0.046 0.000 0.807 42 E CB 0.085 29.768 29.700 -0.029 0.000 1.350 42 E HN 0.013 nan 8.360 nan 0.000 0.462 43 D N 0.430 120.813 120.400 -0.029 0.000 2.478 43 D HA 0.153 4.787 4.640 -0.011 0.000 0.234 43 D C -0.170 176.115 176.300 -0.025 0.000 1.154 43 D CA 0.479 54.464 54.000 -0.026 0.000 0.874 43 D CB 0.368 41.155 40.800 -0.022 0.000 1.198 43 D HN 0.246 nan 8.370 nan 0.000 0.455 44 I N 1.936 122.488 120.570 -0.029 0.000 2.406 44 I HA 0.203 4.366 4.170 -0.011 0.000 0.290 44 I C -0.277 175.815 176.117 -0.042 0.000 0.999 44 I CA -0.907 60.374 61.300 -0.033 0.000 1.124 44 I CB 1.294 39.272 38.000 -0.036 0.000 1.289 44 I HN 0.112 nan 8.210 nan 0.000 0.441 45 V N 3.334 123.220 119.914 -0.047 0.000 2.357 45 V HA 0.754 4.868 4.120 -0.011 0.000 0.284 45 V C 0.567 176.608 176.094 -0.089 0.000 1.018 45 V CA -0.974 61.294 62.300 -0.054 0.000 0.841 45 V CB 1.074 32.875 31.823 -0.037 0.000 0.991 45 V HN 0.811 nan 8.190 nan 0.000 0.437 46 A N 3.986 126.741 122.820 -0.108 0.000 2.566 46 A HA 0.359 4.672 4.320 -0.011 0.000 0.245 46 A C 1.422 178.900 177.584 -0.176 0.000 1.056 46 A CA 0.674 52.603 52.037 -0.181 0.000 0.757 46 A CB 0.219 19.130 19.000 -0.148 0.000 0.979 46 A HN 1.869 nan 8.150 nan 0.000 0.508 47 S N 1.963 117.494 115.700 -0.281 0.000 2.524 47 S HA 0.307 4.770 4.470 -0.011 0.000 0.216 47 S C 0.309 174.887 174.600 -0.036 0.000 0.987 47 S CA 0.722 58.837 58.200 -0.142 0.000 0.909 47 S CB -0.336 62.807 63.200 -0.094 0.000 0.781 47 S HN 1.194 nan 8.310 nan 0.000 0.521 48 Y N -1.235 119.066 120.300 0.002 0.000 2.829 48 Y HA 0.776 5.320 4.550 -0.011 0.000 0.322 48 Y C -1.176 174.722 175.900 -0.003 0.000 1.357 48 Y CA -1.873 56.228 58.100 0.001 0.000 1.081 48 Y CB -0.148 38.313 38.460 0.002 0.000 1.339 48 Y HN -0.186 nan 8.280 nan 0.000 0.469 49 D N 0.890 121.479 120.400 0.315 0.000 2.253 49 D HA 0.535 5.169 4.640 -0.011 0.000 0.249 49 D C -0.390 176.049 176.300 0.232 0.000 1.049 49 D CA -0.076 54.029 54.000 0.176 0.000 0.929 49 D CB 1.805 42.662 40.800 0.095 0.000 1.176 49 D HN 0.541 nan 8.370 nan 0.000 0.437 143 F N 3.022 122.978 119.950 0.010 0.000 2.502 143 F HA 0.771 5.292 4.527 -0.010 0.000 0.371 143 F C 0.315 176.123 175.800 0.013 0.000 1.083 143 F CA -0.191 57.815 58.000 0.010 0.000 1.174 143 F CB 0.184 39.189 39.000 0.009 0.000 1.096 143 F HN 0.415 nan 8.300 nan 0.000 0.545 144 A N 3.577 126.330 122.820 -0.111 0.000 2.242 144 A HA 0.717 5.031 4.320 -0.011 0.000 0.304 144 A C 1.062 178.551 177.584 -0.158 0.000 1.100 144 A CA -0.369 51.576 52.037 -0.152 0.000 0.860 144 A CB 0.211 19.184 19.000 -0.045 0.000 1.168 144 A HN 2.122 nan 8.150 nan 0.000 0.503 145 G N -0.781 107.950 108.800 -0.115 0.000 2.138 145 G HA2 -0.154 3.800 3.960 -0.011 0.000 0.193 145 G HA3 -0.154 3.800 3.960 -0.011 0.000 0.193 145 G C 0.292 175.107 174.900 -0.142 0.000 0.998 145 G CA 0.601 45.644 45.100 -0.096 0.000 0.668 145 G HN 0.719 nan 8.290 nan 0.000 0.516 146 E N -0.323 119.781 120.200 -0.161 0.000 2.051 146 E HA -0.030 4.314 4.350 -0.011 0.000 0.189 146 E C 1.939 178.489 176.600 -0.083 0.000 0.979 146 E CA 0.651 56.960 56.400 -0.152 0.000 0.803 146 E CB -0.003 29.610 29.700 -0.146 0.000 0.761 146 E HN 0.372 nan 8.360 nan 0.000 0.451 147 D N 0.478 120.843 120.400 -0.057 0.000 2.106 147 D HA -0.093 4.541 4.640 -0.011 0.000 0.194 147 D C 0.061 176.342 176.300 -0.033 0.000 0.988 147 D CA 1.073 55.053 54.000 -0.033 0.000 0.845 147 D CB 0.195 40.986 40.800 -0.015 0.000 0.990 147 D HN -0.033 nan 8.370 nan 0.000 0.448 148 V N -1.086 118.811 119.914 -0.029 0.000 2.891 148 V HA 0.561 4.675 4.120 -0.011 0.000 0.304 148 V C -0.825 175.252 176.094 -0.028 0.000 1.171 148 V CA -0.211 62.069 62.300 -0.033 0.000 0.943 148 V CB 1.481 33.281 31.823 -0.039 0.000 1.037 148 V HN 0.319 nan 8.190 nan 0.000 0.427 149 K N 3.353 123.737 120.400 -0.028 0.000 2.118 149 K HA 0.837 5.150 4.320 -0.011 0.000 0.267 149 K C 0.333 176.923 176.600 -0.017 0.000 0.991 149 K CA 0.005 56.283 56.287 -0.015 0.000 0.916 149 K CB 0.836 33.329 32.500 -0.012 0.000 1.041 149 K HN 1.686 nan 8.250 nan 0.000 0.455 150 K N 0.222 120.622 120.400 0.000 0.000 2.491 150 K HA 0.416 4.729 4.320 -0.011 0.000 0.279 150 K C 1.566 178.160 176.600 -0.010 0.000 1.026 150 K CA 0.848 57.132 56.287 -0.005 0.000 1.070 150 K CB -0.981 31.538 32.500 0.031 0.000 0.887 150 K HN 2.366 nan 8.250 nan 0.000 0.481 151 G N 1.274 110.060 108.800 -0.023 0.000 2.241 151 G HA2 -0.193 3.760 3.960 -0.011 0.000 0.244 151 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.244 151 G C 0.114 175.002 174.900 -0.020 0.000 0.998 151 G CA 0.212 45.302 45.100 -0.017 0.000 0.621 151 G HN 0.818 nan 8.290 nan 0.000 0.519 152 D N 0.801 121.186 120.400 -0.025 0.000 2.313 152 D HA 0.457 5.091 4.640 -0.011 0.000 0.247 152 D C 1.303 177.584 176.300 -0.032 0.000 1.094 152 D CA -0.049 53.937 54.000 -0.024 0.000 0.925 152 D CB 1.009 41.794 40.800 -0.024 0.000 1.188 152 D HN 0.703 nan 8.370 nan 0.000 0.430 153 I N -1.024 119.530 120.570 -0.026 0.000 2.363 153 I HA 0.339 4.502 4.170 -0.011 0.000 0.292 153 I C 0.854 176.952 176.117 -0.031 0.000 1.075 153 I CA -0.564 60.719 61.300 -0.029 0.000 1.333 153 I CB 1.258 39.244 38.000 -0.022 0.000 1.415 153 I HN 0.228 nan 8.210 nan 0.000 0.502 154 A N 7.580 130.376 122.820 -0.040 0.000 1.930 154 A HA 0.313 4.627 4.320 -0.011 0.000 0.215 154 A C 0.920 178.486 177.584 -0.030 0.000 1.176 154 A CA 0.776 52.789 52.037 -0.040 0.000 0.632 154 A CB -0.075 18.892 19.000 -0.055 0.000 0.819 154 A HN 0.749 nan 8.150 nan 0.000 0.445 155 L N -0.348 120.858 121.223 -0.030 0.000 2.455 155 L HA 0.344 4.678 4.340 -0.011 0.000 0.264 155 L C -0.895 175.959 176.870 -0.026 0.000 0.968 155 L CA -0.857 53.968 54.840 -0.025 0.000 0.827 155 L CB 2.434 44.478 42.059 -0.025 0.000 1.317 155 L HN 0.112 nan 8.230 nan 0.000 0.407 156 K N 1.415 121.801 120.400 -0.023 0.000 2.090 156 K HA 0.341 4.654 4.320 -0.011 0.000 0.250 156 K C -0.381 176.199 176.600 -0.032 0.000 1.004 156 K CA -0.884 55.388 56.287 -0.025 0.000 0.919 156 K CB 1.184 33.672 32.500 -0.019 0.000 1.045 156 K HN 0.373 nan 8.250 nan 0.000 0.471 157 K N 0.422 120.801 120.400 -0.034 0.000 2.485 157 K HA -0.048 4.265 4.320 -0.011 0.000 0.277 157 K C 0.576 177.145 176.600 -0.052 0.000 0.990 157 K CA 1.179 57.439 56.287 -0.045 0.000 0.994 157 K CB 0.072 32.548 32.500 -0.041 0.000 0.906 157 K HN 0.813 nan 8.250 nan 0.000 0.488 158 G N 2.437 111.193 108.800 -0.073 0.000 2.143 158 G HA2 -0.228 3.725 3.960 -0.011 0.000 0.248 158 G HA3 -0.228 3.725 3.960 -0.011 0.000 0.248 158 G C 0.019 174.868 174.900 -0.086 0.000 0.991 158 G CA 0.420 45.462 45.100 -0.097 0.000 0.689 158 G HN 0.642 nan 8.290 nan 0.000 0.522 159 T N 1.172 115.690 114.554 -0.061 0.000 2.779 159 T HA 0.438 4.781 4.350 -0.011 0.000 0.296 159 T C 1.087 175.761 174.700 -0.043 0.000 0.938 159 T CA -0.010 62.068 62.100 -0.037 0.000 1.119 159 T CB 0.700 69.554 68.868 -0.024 0.000 0.891 159 T HN 0.314 nan 8.240 nan 0.000 0.526 160 I N 4.876 125.432 120.570 -0.023 0.000 2.483 160 I HA 0.078 4.242 4.170 -0.011 0.000 0.291 160 I C 0.526 176.660 176.117 0.028 0.000 1.112 160 I CA -0.184 61.121 61.300 0.009 0.000 1.350 160 I CB 0.030 38.086 38.000 0.093 0.000 1.419 160 I HN 0.402 nan 8.210 nan 0.000 0.523 161 L N 7.825 129.057 121.223 0.015 0.000 2.534 161 L HA 0.164 4.497 4.340 -0.011 0.000 0.271 161 L C 0.646 177.531 176.870 0.025 0.000 1.178 161 L CA 0.336 55.184 54.840 0.014 0.000 0.907 161 L CB -0.179 41.882 42.059 0.004 0.000 1.164 161 L HN 0.619 nan 8.230 nan 0.000 0.482 162 R N 3.948 124.462 120.500 0.023 0.000 2.875 162 R HA 0.356 4.689 4.340 -0.011 0.000 0.251 162 R C -1.623 174.688 176.300 0.018 0.000 1.123 162 R CA -1.695 54.420 56.100 0.025 0.000 1.064 162 R CB 0.425 30.741 30.300 0.027 0.000 1.205 162 R HN 0.236 nan 8.270 nan 0.000 0.503 163 P HA -0.243 nan 4.420 nan 0.000 0.216 163 P C 0.839 178.147 177.300 0.014 0.000 1.150 163 P CA 1.329 64.438 63.100 0.015 0.000 0.843 163 P CB 0.200 31.909 31.700 0.016 0.000 0.787 164 Q N -0.883 118.925 119.800 0.013 0.000 2.311 164 Q HA -0.105 4.228 4.340 -0.011 0.000 0.203 164 Q C 1.047 177.052 176.000 0.008 0.000 0.954 164 Q CA 1.277 57.086 55.803 0.011 0.000 0.885 164 Q CB -0.977 27.767 28.738 0.011 0.000 0.963 164 Q HN 0.262 nan 8.270 nan 0.000 0.471 165 D N 1.747 122.152 120.400 0.008 0.000 2.117 165 D HA -0.042 4.592 4.640 -0.011 0.000 0.198 165 D C 2.293 178.595 176.300 0.004 0.000 0.982 165 D CA 0.841 54.843 54.000 0.004 0.000 0.828 165 D CB -0.131 40.671 40.800 0.003 0.000 0.967 165 D HN 0.235 nan 8.370 nan 0.000 0.464 166 L N 0.956 122.184 121.223 0.008 0.000 2.042 166 L HA -0.168 4.166 4.340 -0.011 0.000 0.210 166 L C 2.650 179.527 176.870 0.012 0.000 1.076 166 L CA 1.161 56.007 54.840 0.010 0.000 0.749 166 L CB -0.600 41.466 42.059 0.012 0.000 0.893 166 L HN -0.023 nan 8.230 nan 0.000 0.432 167 A N 0.147 122.974 122.820 0.012 0.000 1.908 167 A HA -0.246 4.067 4.320 -0.011 0.000 0.218 167 A C 2.225 179.817 177.584 0.013 0.000 1.181 167 A CA 1.911 53.956 52.037 0.014 0.000 0.627 167 A CB -0.686 18.321 19.000 0.013 0.000 0.818 167 A HN 0.330 nan 8.150 nan 0.000 0.445 168 L N -0.295 120.932 121.223 0.007 0.000 2.027 168 L HA -0.054 4.279 4.340 -0.011 0.000 0.206 168 L C 2.322 179.191 176.870 -0.001 0.000 1.074 168 L CA 1.570 56.411 54.840 0.002 0.000 0.745 168 L CB -0.699 41.356 42.059 -0.006 0.000 0.898 168 L HN 0.413 nan 8.230 nan 0.000 0.433 169 L N -0.333 120.889 121.223 -0.002 0.000 1.997 169 L HA -0.306 4.027 4.340 -0.011 0.000 0.216 169 L C 2.658 179.535 176.870 0.012 0.000 1.074 169 L CA 1.962 56.801 54.840 -0.002 0.000 0.763 169 L CB -0.712 41.348 42.059 0.003 0.000 0.890 169 L HN 0.300 nan 8.230 nan 0.000 0.434 170 K N 0.567 120.980 120.400 0.021 0.000 2.044 170 K HA -0.201 4.113 4.320 -0.011 0.000 0.210 170 K C 1.954 178.584 176.600 0.050 0.000 1.049 170 K CA 1.850 58.157 56.287 0.033 0.000 0.927 170 K CB -0.497 32.020 32.500 0.029 0.000 0.713 170 K HN 0.261 nan 8.250 nan 0.000 0.443 171 A N 0.150 122.999 122.820 0.048 0.000 2.070 171 A HA -0.052 4.262 4.320 -0.011 0.000 0.220 171 A C 1.938 179.597 177.584 0.124 0.000 1.159 171 A CA 1.422 53.506 52.037 0.079 0.000 0.656 171 A CB -0.495 18.542 19.000 0.061 0.000 0.800 171 A HN 0.355 nan 8.150 nan 0.000 0.453 172 L N -1.484 119.765 121.223 0.044 0.000 2.592 172 L HA 0.239 4.572 4.340 -0.011 0.000 0.227 172 L C 1.666 178.549 176.870 0.020 0.000 1.127 172 L CA 0.505 55.310 54.840 -0.059 0.000 0.884 172 L CB 0.037 42.008 42.059 -0.147 0.000 1.065 172 L HN 0.546 nan 8.230 nan 0.000 0.457 173 G N 0.622 109.481 108.800 0.099 0.000 2.179 173 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.260 173 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.260 173 G C 0.402 175.338 174.900 0.059 0.000 0.977 173 G CA -0.191 44.972 45.100 0.105 0.000 0.641 173 G HN 0.300 nan 8.290 nan 0.000 0.533 174 I N 1.384 121.975 120.570 0.035 0.000 2.471 174 I HA 0.321 4.484 4.170 -0.011 0.000 0.294 174 I C 1.979 178.121 176.117 0.042 0.000 1.123 174 I CA 0.469 61.790 61.300 0.035 0.000 1.336 174 I CB 0.234 38.248 38.000 0.023 0.000 1.430 174 I HN 0.320 nan 8.210 nan 0.000 0.533 175 R N 5.219 125.747 120.500 0.046 0.000 2.093 175 R HA 0.122 4.455 4.340 -0.011 0.000 0.224 175 R C 1.152 177.484 176.300 0.054 0.000 1.101 175 R CA 1.566 57.692 56.100 0.044 0.000 0.979 175 R CB -0.611 29.710 30.300 0.036 0.000 0.877 175 R HN 0.619 nan 8.270 nan 0.000 0.441 176 K N 0.489 120.936 120.400 0.078 0.000 2.397 176 K HA 0.693 5.007 4.320 -0.011 0.000 0.253 176 K C -0.807 175.895 176.600 0.169 0.000 0.932 176 K CA -0.267 56.094 56.287 0.122 0.000 0.795 176 K CB 1.533 34.119 32.500 0.144 0.000 1.159 176 K HN 0.276 nan 8.250 nan 0.000 0.424 177 V N 3.253 123.233 119.914 0.110 0.000 2.532 177 V HA 0.570 4.684 4.120 -0.011 0.000 0.295 177 V C -2.295 173.728 176.094 -0.119 0.000 1.041 177 V CA -2.337 59.982 62.300 0.031 0.000 0.926 177 V CB 1.668 33.486 31.823 -0.010 0.000 0.992 177 V HN 0.845 nan 8.190 nan 0.000 0.457 178 P HA 0.325 nan 4.420 nan 0.000 0.291 178 P C -0.814 176.275 177.300 -0.353 0.000 1.340 178 P CA -0.095 62.619 63.100 -0.644 0.000 0.799 178 P CB 1.198 32.616 31.700 -0.469 0.000 0.917 179 V N 1.162 120.878 119.914 -0.329 0.000 2.823 179 V HA 0.555 4.668 4.120 -0.011 0.000 0.312 179 V C 0.023 176.024 176.094 -0.155 0.000 1.072 179 V CA -1.330 60.860 62.300 -0.183 0.000 0.937 179 V CB 2.111 33.865 31.823 -0.115 0.000 1.013 179 V HN 0.119 nan 8.190 nan 0.000 0.430 180 K N 2.095 122.427 120.400 -0.114 0.000 2.469 180 K HA 0.256 4.569 4.320 -0.011 0.000 0.274 180 K C -0.197 176.372 176.600 -0.052 0.000 0.983 180 K CA 0.009 56.246 56.287 -0.082 0.000 0.974 180 K CB 1.140 33.593 32.500 -0.079 0.000 0.913 180 K HN 0.674 nan 8.250 nan 0.000 0.493 181 V N 3.914 123.808 119.914 -0.033 0.000 2.555 181 V HA 0.020 4.133 4.120 -0.011 0.000 0.286 181 V C 0.797 176.896 176.094 0.008 0.000 1.044 181 V CA -0.303 61.991 62.300 -0.009 0.000 1.026 181 V CB 0.428 32.251 31.823 -0.000 0.000 0.981 181 V HN 0.535 nan 8.190 nan 0.000 0.480 182 K N 5.991 126.405 120.400 0.023 0.000 2.453 182 K HA 0.123 4.437 4.320 -0.011 0.000 0.280 182 K C -2.371 174.257 176.600 0.047 0.000 1.045 182 K CA -1.100 55.215 56.287 0.047 0.000 1.059 182 K CB 0.092 32.624 32.500 0.052 0.000 0.901 182 K HN 0.435 nan 8.250 nan 0.000 0.475 183 P HA -0.057 nan 4.420 nan 0.000 0.263 183 P C -0.884 176.455 177.300 0.065 0.000 1.195 183 P CA 0.305 63.441 63.100 0.060 0.000 0.762 183 P CB 0.409 32.152 31.700 0.072 0.000 0.799 184 K N 2.047 122.483 120.400 0.059 0.000 2.276 184 K HA 0.352 4.665 4.320 -0.011 0.000 0.283 184 K C -0.577 176.071 176.600 0.080 0.000 1.044 184 K CA -0.595 55.727 56.287 0.058 0.000 0.944 184 K CB 0.749 33.280 32.500 0.052 0.000 1.012 184 K HN 0.173 nan 8.250 nan 0.000 0.472 185 V N 2.513 122.475 119.914 0.080 0.000 2.350 185 V HA 0.288 4.402 4.120 -0.011 0.000 0.285 185 V C 0.525 176.688 176.094 0.115 0.000 1.014 185 V CA -1.106 61.259 62.300 0.109 0.000 0.831 185 V CB 1.419 33.310 31.823 0.113 0.000 1.000 185 V HN 0.919 nan 8.190 nan 0.000 0.433 186 G N 4.855 113.766 108.800 0.184 0.000 2.403 186 G HA2 0.583 4.537 3.960 -0.011 0.000 0.259 186 G HA3 0.583 4.537 3.960 -0.011 0.000 0.259 186 G C -0.560 174.487 174.900 0.244 0.000 1.244 186 G CA -0.261 45.027 45.100 0.312 0.000 0.849 186 G HN 0.660 nan 8.290 nan 0.000 0.532 187 I N 2.638 123.344 120.570 0.227 0.000 2.410 187 I HA 0.336 4.500 4.170 -0.011 0.000 0.286 187 I C -0.285 175.957 176.117 0.208 0.000 1.009 187 I CA -0.423 60.975 61.300 0.164 0.000 1.111 187 I CB 1.647 39.694 38.000 0.079 0.000 1.262 187 I HN 0.218 nan 8.210 nan 0.000 0.443 188 I N 6.974 127.641 120.570 0.161 0.000 2.441 188 I HA 0.517 4.680 4.170 -0.011 0.000 0.295 188 I C -0.504 175.659 176.117 0.076 0.000 0.994 188 I CA -0.663 60.711 61.300 0.123 0.000 1.144 188 I CB 2.232 40.270 38.000 0.064 0.000 1.314 188 I HN 0.400 nan 8.210 nan 0.000 0.445 189 I N 4.432 125.040 120.570 0.063 0.000 2.468 189 I HA 0.233 4.396 4.170 -0.011 0.000 0.285 189 I C -0.509 175.627 176.117 0.032 0.000 1.039 189 I CA -0.243 61.084 61.300 0.045 0.000 1.074 189 I CB 2.187 40.212 38.000 0.041 0.000 1.228 189 I HN 0.516 nan 8.210 nan 0.000 0.436 190 T N 4.752 119.322 114.554 0.026 0.000 2.767 190 T HA 0.654 4.998 4.350 -0.011 0.000 0.288 190 T C 0.261 174.971 174.700 0.018 0.000 0.963 190 T CA -0.485 61.626 62.100 0.018 0.000 1.019 190 T CB 1.493 70.369 68.868 0.014 0.000 0.923 190 T HN 0.817 nan 8.240 nan 0.000 0.468 211 T N -0.348 114.210 114.554 0.007 0.000 2.990 211 T HA 0.092 4.435 4.350 -0.011 0.000 0.249 211 T C 1.391 176.092 174.700 0.003 0.000 1.039 211 T CA 0.083 62.185 62.100 0.003 0.000 1.036 211 T CB 0.009 68.877 68.868 0.001 0.000 0.994 211 T HN 0.144 nan 8.240 nan 0.000 0.489 212 N N 2.113 120.818 118.700 0.009 0.000 2.223 212 N HA -0.063 4.671 4.740 -0.011 0.000 0.185 212 N C 2.042 177.554 175.510 0.003 0.000 1.016 212 N CA 1.278 54.334 53.050 0.010 0.000 0.863 212 N CB -0.493 38.007 38.487 0.021 0.000 0.983 212 N HN 0.478 nan 8.380 nan 0.000 0.429 213 S N 0.944 116.649 115.700 0.007 0.000 2.370 213 S HA -0.046 4.417 4.470 -0.011 0.000 0.226 213 S C 1.835 176.429 174.600 -0.011 0.000 1.033 213 S CA 0.683 58.886 58.200 0.005 0.000 1.011 213 S CB -0.096 63.109 63.200 0.009 0.000 0.852 213 S HN 0.363 nan 8.310 nan 0.000 0.457 214 I N -0.023 120.539 120.570 -0.014 0.000 2.703 214 I HA 0.102 4.265 4.170 -0.011 0.000 0.259 214 I C 2.298 178.394 176.117 -0.036 0.000 1.151 214 I CA 0.651 61.938 61.300 -0.023 0.000 1.470 214 I CB -0.161 37.829 38.000 -0.017 0.000 1.112 214 I HN 0.399 nan 8.210 nan 0.000 0.437 215 M N 0.200 119.781 119.600 -0.032 0.000 2.132 215 M HA -0.186 4.288 4.480 -0.011 0.000 0.263 215 M C 2.005 178.238 176.300 -0.112 0.000 1.065 215 M CA 1.893 57.166 55.300 -0.045 0.000 1.122 215 M CB 0.004 32.598 32.600 -0.010 0.000 1.365 215 M HN 0.256 nan 8.290 nan 0.000 0.411 216 L N -1.213 119.948 121.223 -0.103 0.000 2.156 216 L HA -0.147 4.187 4.340 -0.011 0.000 0.208 216 L C 2.598 179.391 176.870 -0.128 0.000 1.095 216 L CA 0.814 55.562 54.840 -0.154 0.000 0.770 216 L CB -0.583 41.449 42.059 -0.044 0.000 0.914 216 L HN 0.323 nan 8.230 nan 0.000 0.439 217 S N -0.166 115.490 115.700 -0.073 0.000 2.359 217 S HA -0.209 4.254 4.470 -0.011 0.000 0.224 217 S C 2.130 176.684 174.600 -0.077 0.000 1.035 217 S CA 1.461 59.627 58.200 -0.055 0.000 1.018 217 S CB -0.080 63.096 63.200 -0.041 0.000 0.876 217 S HN 0.461 nan 8.310 nan 0.000 0.448 218 A N 1.036 123.801 122.820 -0.092 0.000 1.930 218 A HA 0.089 4.403 4.320 -0.011 0.000 0.217 218 A C 2.188 179.681 177.584 -0.153 0.000 1.175 218 A CA 1.173 53.152 52.037 -0.096 0.000 0.627 218 A CB -0.722 18.237 19.000 -0.068 0.000 0.815 218 A HN 0.551 nan 8.150 nan 0.000 0.443 219 L N -0.804 120.249 121.223 -0.283 0.000 2.042 219 L HA -0.165 4.169 4.340 -0.011 0.000 0.210 219 L C 2.585 179.284 176.870 -0.286 0.000 1.076 219 L CA 1.480 55.997 54.840 -0.539 0.000 0.749 219 L CB -0.424 40.811 42.059 -1.373 0.000 0.893 219 L HN 0.357 nan 8.230 nan 0.000 0.432 220 V N -0.285 119.549 119.914 -0.132 0.000 2.453 220 V HA -0.258 3.856 4.120 -0.011 0.000 0.247 220 V C 2.418 178.530 176.094 0.030 0.000 1.048 220 V CA 2.129 64.499 62.300 0.116 0.000 1.049 220 V CB 0.051 31.953 31.823 0.132 0.000 0.672 220 V HN 0.568 nan 8.190 nan 0.000 0.457 221 E N 1.007 121.186 120.200 -0.036 0.000 2.031 221 E HA -0.288 4.056 4.350 -0.011 0.000 0.193 221 E C 2.412 178.935 176.600 -0.127 0.000 0.994 221 E CA 2.106 58.473 56.400 -0.056 0.000 0.800 221 E CB -0.591 29.076 29.700 -0.055 0.000 0.752 221 E HN 0.602 nan 8.360 nan 0.000 0.447 222 R N -1.201 119.188 120.500 -0.184 0.000 2.159 222 R HA -0.150 4.184 4.340 -0.011 0.000 0.237 222 R C 0.311 176.169 176.300 -0.737 0.000 1.131 222 R CA 1.251 57.129 56.100 -0.370 0.000 0.982 222 R CB -0.164 29.936 30.300 -0.335 0.000 0.868 222 R HN 0.271 nan 8.270 nan 0.000 0.453 223 Y N 0.102 120.173 120.300 -0.383 0.000 2.602 223 Y HA 0.215 4.757 4.550 -0.015 0.000 0.373 223 Y C -0.608 174.876 175.900 -0.694 0.000 0.960 223 Y CA -0.752 56.845 58.100 -0.839 0.000 1.281 223 Y CB 0.109 38.309 38.460 -0.434 0.000 1.308 223 Y HN 0.036 nan 8.280 nan 0.000 0.595 224 F N -2.771 117.215 119.950 0.061 0.000 2.619 224 F HA -0.240 4.282 4.527 -0.009 0.000 0.425 224 F C 1.145 176.961 175.800 0.026 0.000 0.575 224 F CA 0.228 58.243 58.000 0.025 0.000 1.289 224 F CB -1.710 37.294 39.000 0.007 0.000 1.859 224 F HN 0.292 nan 8.300 nan 0.000 0.280 225 G N 0.073 108.958 108.800 0.141 0.000 2.491 225 G HA2 0.543 4.497 3.960 -0.011 0.000 0.327 225 G HA3 0.543 4.497 3.960 -0.011 0.000 0.327 225 G C -0.926 174.013 174.900 0.066 0.000 1.189 225 G CA -0.366 44.799 45.100 0.109 0.000 0.956 225 G HN 0.261 nan 8.290 nan 0.000 0.491 226 E N 1.195 121.428 120.200 0.055 0.000 2.073 226 E HA 0.316 4.659 4.350 -0.011 0.000 0.269 226 E C -2.292 174.319 176.600 0.019 0.000 0.917 226 E CA -2.169 54.248 56.400 0.029 0.000 0.757 226 E CB 1.712 31.427 29.700 0.024 0.000 1.111 226 E HN 0.185 nan 8.360 nan 0.000 0.410 227 P HA 0.099 nan 4.420 nan 0.000 0.271 227 P C -0.601 176.671 177.300 -0.048 0.000 1.216 227 P CA -0.083 63.012 63.100 -0.009 0.000 0.776 227 P CB 0.830 32.518 31.700 -0.020 0.000 0.881 228 I N 3.993 124.515 120.570 -0.080 0.000 2.439 228 I HA 0.192 4.355 4.170 -0.011 0.000 0.283 228 I C -0.232 175.683 176.117 -0.336 0.000 1.023 228 I CA -0.924 60.248 61.300 -0.213 0.000 1.100 228 I CB 1.473 39.335 38.000 -0.231 0.000 1.238 228 I HN 0.195 nan 8.210 nan 0.000 0.445 229 L N 7.972 129.004 121.223 -0.319 0.000 2.270 229 L HA 0.309 4.642 4.340 -0.011 0.000 0.286 229 L C -0.011 176.699 176.870 -0.268 0.000 1.059 229 L CA 0.006 54.714 54.840 -0.219 0.000 0.839 229 L CB 0.183 42.177 42.059 -0.108 0.000 1.221 229 L HN 0.350 nan 8.230 nan 0.000 0.431 230 Y N 3.540 123.846 120.300 0.010 0.000 2.502 230 Y HA 0.372 4.924 4.550 0.004 0.000 0.295 230 Y C 1.755 177.659 175.900 0.006 0.000 1.193 230 Y CA 0.280 58.385 58.100 0.007 0.000 1.295 230 Y CB -0.576 37.889 38.460 0.007 0.000 1.059 230 Y HN 0.766 nan 8.280 nan 0.000 0.514 231 G N 0.548 109.406 108.800 0.097 0.000 2.601 231 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.261 231 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.261 231 G C -0.078 174.867 174.900 0.075 0.000 1.289 231 G CA -0.249 44.890 45.100 0.064 0.000 0.920 231 G HN 0.640 nan 8.290 nan 0.000 0.571 232 V N -2.448 117.497 119.914 0.051 0.000 2.953 232 V HA 0.794 4.907 4.120 -0.011 0.000 0.304 232 V C 0.547 176.664 176.094 0.039 0.000 1.073 232 V CA -0.254 62.071 62.300 0.041 0.000 1.064 232 V CB 1.574 33.413 31.823 0.028 0.000 1.047 232 V HN 1.463 nan 8.190 nan 0.000 0.478 233 V N 4.257 124.187 119.914 0.027 0.000 2.623 233 V HA 0.483 4.596 4.120 -0.011 0.000 0.304 233 V C -2.411 173.689 176.094 0.010 0.000 1.054 233 V CA -1.343 60.967 62.300 0.015 0.000 0.882 233 V CB 1.872 33.699 31.823 0.006 0.000 1.002 233 V HN 0.942 nan 8.190 nan 0.000 0.424 234 P HA 0.207 nan 4.420 nan 0.000 0.274 234 P C -0.728 176.572 177.300 0.001 0.000 1.256 234 P CA -0.468 62.634 63.100 0.005 0.000 0.795 234 P CB 0.506 32.209 31.700 0.004 0.000 1.038 235 D N 2.140 122.540 120.400 0.001 0.000 2.398 235 D HA 0.112 4.745 4.640 -0.011 0.000 0.250 235 D C -0.411 175.887 176.300 -0.004 0.000 1.287 235 D CA 0.930 54.929 54.000 -0.001 0.000 0.992 235 D CB -0.821 39.980 40.800 0.002 0.000 1.071 235 D HN 0.197 nan 8.370 nan 0.000 0.514 236 N N 1.285 119.979 118.700 -0.009 0.000 2.616 236 N HA -0.019 4.714 4.740 -0.011 0.000 0.281 236 N C 0.984 176.483 175.510 -0.018 0.000 1.145 236 N CA -0.331 52.712 53.050 -0.012 0.000 0.919 236 N CB 1.412 39.893 38.487 -0.010 0.000 1.509 236 N HN 0.281 nan 8.380 nan 0.000 0.537 237 E N 0.384 120.572 120.200 -0.020 0.000 2.209 237 E HA -0.212 4.131 4.350 -0.011 0.000 0.196 237 E C 0.006 176.587 176.600 -0.031 0.000 0.993 237 E CA 1.155 57.539 56.400 -0.027 0.000 0.819 237 E CB 0.235 29.919 29.700 -0.027 0.000 0.745 237 E HN 0.411 nan 8.360 nan 0.000 0.477 238 D N 1.792 122.176 120.400 -0.027 0.000 2.083 238 D HA -0.132 4.502 4.640 -0.011 0.000 0.199 238 D C 2.287 178.567 176.300 -0.032 0.000 0.980 238 D CA 1.101 55.084 54.000 -0.029 0.000 0.851 238 D CB -0.480 40.306 40.800 -0.023 0.000 0.997 238 D HN 0.200 nan 8.370 nan 0.000 0.449 239 L N 0.915 122.122 121.223 -0.027 0.000 2.010 239 L HA -0.242 4.092 4.340 -0.011 0.000 0.219 239 L C 2.782 179.629 176.870 -0.039 0.000 1.077 239 L CA 1.095 55.918 54.840 -0.028 0.000 0.773 239 L CB -0.564 41.484 42.059 -0.018 0.000 0.892 239 L HN 0.073 nan 8.230 nan 0.000 0.436 240 I N -0.644 119.905 120.570 -0.036 0.000 2.151 240 I HA -0.380 3.783 4.170 -0.011 0.000 0.243 240 I C 2.885 178.965 176.117 -0.063 0.000 1.080 240 I CA 1.561 62.834 61.300 -0.045 0.000 1.339 240 I CB -0.381 37.596 38.000 -0.038 0.000 1.039 240 I HN 0.296 nan 8.210 nan 0.000 0.409 241 R N 0.808 121.272 120.500 -0.059 0.000 2.096 241 R HA -0.168 4.166 4.340 -0.011 0.000 0.235 241 R C 2.501 178.754 176.300 -0.079 0.000 1.127 241 R CA 2.010 58.069 56.100 -0.068 0.000 0.968 241 R CB -0.056 30.208 30.300 -0.059 0.000 0.861 241 R HN 0.488 nan 8.270 nan 0.000 0.440 242 S N 0.332 115.988 115.700 -0.073 0.000 2.336 242 S HA 0.000 4.464 4.470 -0.011 0.000 0.216 242 S C 2.266 176.794 174.600 -0.119 0.000 1.032 242 S CA 0.616 58.768 58.200 -0.080 0.000 0.973 242 S CB -0.584 62.581 63.200 -0.060 0.000 0.888 242 S HN 0.419 nan 8.310 nan 0.000 0.455 243 A N 2.003 124.748 122.820 -0.125 0.000 1.940 243 A HA -0.136 4.178 4.320 -0.011 0.000 0.221 243 A C 2.258 179.676 177.584 -0.277 0.000 1.190 243 A CA 2.002 53.919 52.037 -0.201 0.000 0.647 243 A CB -1.018 17.902 19.000 -0.133 0.000 0.821 243 A HN 0.489 nan 8.150 nan 0.000 0.457 244 L N -0.699 120.416 121.223 -0.181 0.000 2.072 244 L HA -0.062 4.272 4.340 -0.011 0.000 0.205 244 L C 2.181 178.955 176.870 -0.160 0.000 1.079 244 L CA 2.151 56.892 54.840 -0.165 0.000 0.752 244 L CB -0.548 41.442 42.059 -0.115 0.000 0.906 244 L HN 0.334 nan 8.230 nan 0.000 0.436 245 E N -0.072 120.048 120.200 -0.134 0.000 2.150 245 E HA -0.242 4.102 4.350 -0.011 0.000 0.193 245 E C 2.078 178.606 176.600 -0.121 0.000 0.985 245 E CA 0.941 57.275 56.400 -0.110 0.000 0.814 245 E CB -0.144 29.504 29.700 -0.086 0.000 0.752 245 E HN 0.542 nan 8.360 nan 0.000 0.466 246 K N 0.983 121.285 120.400 -0.162 0.000 1.985 246 K HA -0.125 4.189 4.320 -0.011 0.000 0.210 246 K C 2.144 178.613 176.600 -0.219 0.000 1.047 246 K CA 1.458 57.639 56.287 -0.176 0.000 0.932 246 K CB -0.159 32.209 32.500 -0.221 0.000 0.716 246 K HN 0.041 nan 8.250 nan 0.000 0.439 247 A N 1.486 124.058 122.820 -0.413 0.000 1.948 247 A HA -0.223 4.090 4.320 -0.011 0.000 0.220 247 A C 1.931 179.477 177.584 -0.064 0.000 1.177 247 A CA 1.969 53.806 52.037 -0.334 0.000 0.636 247 A CB -0.463 18.310 19.000 -0.379 0.000 0.815 247 A HN 0.396 nan 8.150 nan 0.000 0.449 248 K N -0.788 119.563 120.400 -0.083 0.000 2.097 248 K HA -0.106 4.208 4.320 -0.011 0.000 0.205 248 K C 2.300 178.890 176.600 -0.016 0.000 1.050 248 K CA 1.319 57.581 56.287 -0.042 0.000 0.938 248 K CB -0.181 32.279 32.500 -0.066 0.000 0.718 248 K HN 0.433 nan 8.250 nan 0.000 0.442 249 R N 1.002 121.488 120.500 -0.023 0.000 2.075 249 R HA -0.114 4.219 4.340 -0.011 0.000 0.232 249 R C 1.964 178.281 176.300 0.028 0.000 1.126 249 R CA 1.350 57.449 56.100 -0.003 0.000 0.963 249 R CB -0.089 30.204 30.300 -0.010 0.000 0.858 249 R HN 0.278 nan 8.270 nan 0.000 0.435 250 E N -0.799 119.435 120.200 0.058 0.000 2.371 250 E HA 0.005 4.349 4.350 -0.011 0.000 0.194 250 E C -0.089 176.575 176.600 0.107 0.000 1.012 250 E CA 0.195 56.657 56.400 0.103 0.000 0.860 250 E CB 0.400 30.216 29.700 0.194 0.000 0.811 250 E HN 0.202 nan 8.360 nan 0.000 0.502 251 C N 0.223 119.584 119.300 0.102 0.000 2.634 251 C HA 0.220 4.674 4.460 -0.011 0.000 0.313 251 C C 1.069 176.106 174.990 0.077 0.000 1.198 251 C CA -1.092 57.989 59.018 0.105 0.000 1.605 251 C CB 1.593 29.428 27.740 0.158 0.000 2.196 251 C HN 0.314 nan 8.230 nan 0.000 0.486 252 D N 0.126 120.571 120.400 0.075 0.000 2.264 252 D HA -0.005 4.628 4.640 -0.011 0.000 0.208 252 D C -0.064 176.287 176.300 0.085 0.000 0.966 252 D CA 1.413 55.453 54.000 0.067 0.000 0.864 252 D CB 0.363 41.201 40.800 0.063 0.000 0.933 252 D HN 0.347 nan 8.370 nan 0.000 0.499 253 L N -0.062 121.226 121.223 0.108 0.000 2.591 253 L HA 0.267 4.601 4.340 -0.011 0.000 0.257 253 L C -1.663 175.302 176.870 0.157 0.000 0.935 253 L CA -0.616 54.314 54.840 0.149 0.000 0.873 253 L CB 2.305 44.480 42.059 0.193 0.000 1.397 253 L HN -0.372 nan 8.230 nan 0.000 0.414 254 V N 4.819 124.829 119.914 0.160 0.000 2.735 254 V HA 0.610 4.723 4.120 -0.011 0.000 0.310 254 V C -0.681 175.529 176.094 0.193 0.000 1.061 254 V CA -0.590 61.799 62.300 0.149 0.000 0.913 254 V CB 1.969 33.836 31.823 0.072 0.000 1.005 254 V HN 0.628 nan 8.190 nan 0.000 0.428 255 L N 5.531 126.860 121.223 0.177 0.000 2.349 255 L HA 0.680 5.013 4.340 -0.011 0.000 0.278 255 L C -0.673 176.269 176.870 0.120 0.000 0.996 255 L CA -0.314 54.631 54.840 0.174 0.000 0.825 255 L CB 1.950 44.099 42.059 0.151 0.000 1.243 255 L HN 0.552 nan 8.230 nan 0.000 0.412 256 I N 2.549 123.177 120.570 0.096 0.000 2.509 256 I HA 0.509 4.672 4.170 -0.011 0.000 0.293 256 I C -0.018 176.134 176.117 0.058 0.000 1.020 256 I CA -0.118 61.218 61.300 0.061 0.000 1.088 256 I CB 2.342 40.356 38.000 0.024 0.000 1.267 256 I HN 0.718 nan 8.210 nan 0.000 0.430 257 T N 3.243 117.828 114.554 0.051 0.000 2.875 257 T HA 0.652 4.996 4.350 -0.011 0.000 0.284 257 T C 0.452 175.174 174.700 0.037 0.000 0.995 257 T CA -0.535 61.593 62.100 0.047 0.000 1.060 257 T CB 1.546 70.440 68.868 0.044 0.000 0.967 257 T HN 0.725 nan 8.240 nan 0.000 0.476 273 N N 3.356 121.938 118.700 -0.195 0.000 2.482 273 N HA 0.519 5.253 4.740 -0.011 0.000 0.242 273 N C -0.459 174.916 175.510 -0.225 0.000 1.100 273 N CA -0.038 52.907 53.050 -0.176 0.000 0.946 273 N CB 0.976 39.385 38.487 -0.129 0.000 1.227 273 N HN 0.782 nan 8.380 nan 0.000 0.508 274 L N 2.764 123.847 121.223 -0.234 0.000 2.433 274 L HA 0.131 4.465 4.340 -0.011 0.000 0.275 274 L C 1.783 178.536 176.870 -0.196 0.000 1.128 274 L CA -0.179 54.486 54.840 -0.291 0.000 0.875 274 L CB 0.709 42.592 42.059 -0.294 0.000 1.171 274 L HN 0.406 nan 8.230 nan 0.000 0.463 275 L N 4.874 125.960 121.223 -0.230 0.000 2.353 275 L HA -0.060 4.273 4.340 -0.011 0.000 0.220 275 L C 0.129 177.064 176.870 0.108 0.000 1.133 275 L CA 0.969 55.780 54.840 -0.049 0.000 0.798 275 L CB -0.414 41.662 42.059 0.029 0.000 0.922 275 L HN 0.598 nan 8.230 nan 0.000 0.445 276 F N -3.820 116.143 119.950 0.020 0.000 2.769 276 F HA 0.495 5.017 4.527 -0.010 0.000 0.313 276 F C -0.851 175.011 175.800 0.103 0.000 1.146 276 F CA -1.218 56.814 58.000 0.053 0.000 0.934 276 F CB 0.958 39.992 39.000 0.056 0.000 1.283 276 F HN -0.254 nan 8.300 nan 0.000 0.443 277 H N 0.705 119.930 119.070 0.257 0.000 2.947 277 H HA 0.540 5.089 4.556 -0.011 0.000 0.354 277 H C -0.269 175.174 175.328 0.191 0.000 1.085 277 H CA -0.520 55.619 56.048 0.151 0.000 1.253 277 H CB 1.940 31.720 29.762 0.031 0.000 1.757 277 H HN 1.694 nan 8.280 nan 0.000 0.523 278 G N 2.741 111.542 108.800 0.001 0.000 3.295 278 G HA2 -0.146 3.808 3.960 -0.011 0.000 0.686 278 G HA3 -0.146 3.808 3.960 -0.011 0.000 0.686 278 G C -0.622 174.316 174.900 0.063 0.000 0.958 278 G CA 0.156 45.232 45.100 -0.040 0.000 0.787 278 G HN 0.718 nan 8.290 nan 0.000 0.523 279 T N -0.029 114.560 114.554 0.059 0.000 2.804 279 T HA 0.775 5.119 4.350 -0.011 0.000 0.290 279 T C 1.717 176.473 174.700 0.094 0.000 1.099 279 T CA 0.999 63.137 62.100 0.064 0.000 1.011 279 T CB 1.269 70.202 68.868 0.109 0.000 1.291 279 T HN 1.690 nan 8.240 nan 0.000 0.523 280 T N -0.849 113.782 114.554 0.128 0.000 3.107 280 T HA 0.396 4.740 4.350 -0.011 0.000 0.249 280 T C 1.228 176.046 174.700 0.197 0.000 1.096 280 T CA 0.449 62.638 62.100 0.148 0.000 1.012 280 T CB -1.184 67.781 68.868 0.161 0.000 0.977 280 T HN 0.784 nan 8.240 nan 0.000 0.527 281 I N 0.851 121.553 120.570 0.219 0.000 2.754 281 I HA 0.706 4.869 4.170 -0.011 0.000 0.285 281 I C 0.562 176.784 176.117 0.175 0.000 1.166 281 I CA -0.808 60.631 61.300 0.232 0.000 1.417 281 I CB -0.415 37.735 38.000 0.249 0.000 1.382 281 I HN 0.520 nan 8.210 nan 0.000 0.588 282 R N 5.905 126.510 120.500 0.176 0.000 2.514 282 R HA 0.599 4.932 4.340 -0.011 0.000 0.296 282 R C -2.956 173.441 176.300 0.162 0.000 1.012 282 R CA -1.364 54.819 56.100 0.137 0.000 0.897 282 R CB 2.442 32.809 30.300 0.111 0.000 1.184 282 R HN 0.707 nan 8.270 nan 0.000 0.440 283 P HA 0.272 nan 4.420 nan 0.000 0.302 283 P C -0.046 177.298 177.300 0.073 0.000 1.307 283 P CA 0.209 63.361 63.100 0.087 0.000 0.754 283 P CB 0.660 32.403 31.700 0.071 0.000 1.298 284 G N -2.921 105.916 108.800 0.062 0.000 2.132 284 G HA2 -0.307 3.647 3.960 -0.011 0.000 0.234 284 G HA3 -0.307 3.647 3.960 -0.011 0.000 0.234 284 G C 1.342 176.289 174.900 0.080 0.000 0.989 284 G CA 0.778 45.916 45.100 0.063 0.000 0.676 284 G HN 0.720 nan 8.290 nan 0.000 0.522 285 R N 0.396 120.941 120.500 0.076 0.000 2.134 285 R HA -0.074 4.260 4.340 -0.011 0.000 0.248 285 R C 0.571 176.891 176.300 0.035 0.000 1.143 285 R CA 2.636 58.776 56.100 0.068 0.000 0.957 285 R CB -2.419 27.910 30.300 0.049 0.000 0.867 285 R HN 0.533 nan 8.270 nan 0.000 0.441 286 P HA 0.065 nan 4.420 nan 0.000 0.244 286 P C 0.333 177.633 177.300 0.000 0.000 1.211 286 P CA -0.016 63.043 63.100 -0.068 0.000 0.760 286 P CB -0.388 31.290 31.700 -0.037 0.000 0.961 287 I N -0.069 120.543 120.570 0.069 0.000 2.752 287 I HA 0.263 4.427 4.170 -0.011 0.000 0.287 287 I C 0.415 176.660 176.117 0.214 0.000 1.188 287 I CA 0.238 61.601 61.300 0.105 0.000 1.427 287 I CB 0.436 38.432 38.000 -0.006 0.000 1.365 287 I HN 0.000 nan 8.210 nan 0.000 0.585 288 G N 5.808 114.703 108.800 0.158 0.000 2.563 288 G HA2 0.483 4.436 3.960 -0.011 0.000 0.302 288 G HA3 0.483 4.436 3.960 -0.011 0.000 0.302 288 G C -2.218 172.468 174.900 -0.358 0.000 1.301 288 G CA -0.432 44.629 45.100 -0.066 0.000 0.965 288 G HN 0.630 nan 8.290 nan 0.000 0.480 289 Y N 0.288 119.987 120.300 -1.003 0.000 2.421 289 Y HA 0.657 5.199 4.550 -0.013 0.000 0.339 289 Y C -0.099 175.362 175.900 -0.731 0.000 0.996 289 Y CA -0.536 57.008 58.100 -0.927 0.000 1.046 289 Y CB 2.254 40.086 38.460 -1.047 0.000 1.226 289 Y HN 0.908 nan 8.280 nan 0.000 0.445 290 G N 3.567 111.470 108.800 -1.494 0.000 2.766 290 G HA2 0.405 4.358 3.960 -0.011 0.000 0.297 290 G HA3 0.405 4.358 3.960 -0.011 0.000 0.297 290 G C -1.297 173.004 174.900 -0.999 0.000 1.431 290 G CA -0.854 43.595 45.100 -1.085 0.000 1.042 290 G HN 0.738 nan 8.290 nan 0.000 0.542 291 E N 1.667 121.453 120.200 -0.690 0.000 2.222 291 E HA -0.249 4.095 4.350 -0.011 0.000 0.189 291 E C 0.625 177.014 176.600 -0.352 0.000 1.415 291 E CA 0.479 56.650 56.400 -0.382 0.000 0.689 291 E CB -0.517 29.022 29.700 -0.268 0.000 1.107 291 E HN 0.746 nan 8.360 nan 0.000 0.350 292 R N -3.574 116.744 120.500 -0.303 0.000 3.953 292 R HA -0.214 4.120 4.340 -0.011 0.000 0.340 292 R C -0.143 176.102 176.300 -0.091 0.000 1.195 292 R CA 1.248 57.325 56.100 -0.039 0.000 0.929 292 R CB -2.503 27.798 30.300 0.002 0.000 1.402 292 R HN 0.378 nan 8.270 nan 0.000 0.540 293 V N 0.523 120.201 119.914 -0.393 0.000 2.709 293 V HA 0.711 4.824 4.120 -0.011 0.000 0.308 293 V C -0.816 175.070 176.094 -0.346 0.000 1.062 293 V CA -1.030 61.130 62.300 -0.233 0.000 0.901 293 V CB 1.866 33.579 31.823 -0.184 0.000 1.003 293 V HN 0.082 nan 8.190 nan 0.000 0.425 294 F N 4.997 124.949 119.950 0.003 0.000 2.415 294 F HA 0.582 5.100 4.527 -0.014 0.000 0.348 294 F C 0.280 176.053 175.800 -0.046 0.000 1.119 294 F CA -0.646 57.359 58.000 0.008 0.000 1.069 294 F CB 2.007 41.041 39.000 0.056 0.000 1.124 294 F HN 0.270 nan 8.300 nan 0.000 0.472 295 V N 5.714 125.672 119.914 0.072 0.000 2.334 295 V HA 0.302 4.416 4.120 -0.011 0.000 0.267 295 V C 0.223 176.378 176.094 0.100 0.000 1.040 295 V CA -0.378 61.947 62.300 0.042 0.000 0.866 295 V CB 0.310 32.105 31.823 -0.047 0.000 1.019 295 V HN 0.739 nan 8.190 nan 0.000 0.468 296 M N 2.483 122.142 119.600 0.098 0.000 2.649 296 M HA 0.464 4.938 4.480 -0.011 0.000 0.294 296 M C 0.702 177.044 176.300 0.071 0.000 1.206 296 M CA -0.343 55.009 55.300 0.088 0.000 0.928 296 M CB 1.773 34.421 32.600 0.081 0.000 1.571 296 M HN 0.591 nan 8.290 nan 0.000 0.501 297 S N -0.395 115.342 115.700 0.061 0.000 2.626 297 S HA 0.383 4.846 4.470 -0.011 0.000 0.257 297 S C 0.909 175.537 174.600 0.047 0.000 1.288 297 S CA 0.130 58.362 58.200 0.053 0.000 0.980 297 S CB 0.808 64.037 63.200 0.047 0.000 0.975 297 S HN 0.790 nan 8.310 nan 0.000 0.577 298 G N -1.202 107.622 108.800 0.040 0.000 2.848 298 G HA2 0.355 4.308 3.960 -0.011 0.000 0.213 298 G HA3 0.355 4.308 3.960 -0.011 0.000 0.213 298 G C 0.200 175.119 174.900 0.031 0.000 1.101 298 G CA 0.499 45.620 45.100 0.035 0.000 0.778 298 G HN 1.034 nan 8.290 nan 0.000 0.536 299 Y N 1.322 121.641 120.300 0.033 0.000 2.365 299 Y HA 0.554 5.098 4.550 -0.011 0.000 0.340 299 Y C -1.047 174.874 175.900 0.034 0.000 1.016 299 Y CA -2.257 55.861 58.100 0.030 0.000 1.196 299 Y CB 0.613 39.092 38.460 0.031 0.000 1.167 299 Y HN 0.020 nan 8.280 nan 0.000 0.509 300 P HA -0.241 nan 4.420 nan 0.000 0.215 300 P C 2.034 179.368 177.300 0.056 0.000 1.163 300 P CA 2.277 65.398 63.100 0.035 0.000 0.894 300 P CB 0.144 31.851 31.700 0.012 0.000 0.791 301 V N -0.567 119.370 119.914 0.037 0.000 2.490 301 V HA -0.232 3.881 4.120 -0.011 0.000 0.250 301 V C 2.053 178.182 176.094 0.059 0.000 1.061 301 V CA 2.405 64.735 62.300 0.050 0.000 1.064 301 V CB -1.351 30.496 31.823 0.040 0.000 0.670 301 V HN 0.071 nan 8.190 nan 0.000 0.461 302 A N -0.667 122.178 122.820 0.042 0.000 1.929 302 A HA -0.065 4.249 4.320 -0.011 0.000 0.216 302 A C 2.309 179.903 177.584 0.017 0.000 1.176 302 A CA 1.756 53.806 52.037 0.022 0.000 0.628 302 A CB -0.644 18.377 19.000 0.034 0.000 0.816 302 A HN 0.435 nan 8.150 nan 0.000 0.444 303 V N -1.182 118.759 119.914 0.045 0.000 2.343 303 V HA -0.254 3.860 4.120 -0.011 0.000 0.247 303 V C 2.266 178.392 176.094 0.054 0.000 1.051 303 V CA 2.185 64.516 62.300 0.051 0.000 1.036 303 V CB -0.915 30.941 31.823 0.055 0.000 0.654 303 V HN 0.627 nan 8.190 nan 0.000 0.451 304 F N 1.085 120.984 119.950 -0.085 0.000 2.134 304 F HA -0.191 4.327 4.527 -0.015 0.000 0.299 304 F C 2.452 178.115 175.800 -0.228 0.000 1.097 304 F CA 2.188 60.123 58.000 -0.108 0.000 1.264 304 F CB -0.411 38.510 39.000 -0.132 0.000 1.001 304 F HN 0.095 nan 8.300 nan 0.000 0.479 305 T N 0.049 114.414 114.554 -0.315 0.000 2.674 305 T HA -0.236 4.107 4.350 -0.011 0.000 0.265 305 T C 1.847 176.288 174.700 -0.432 0.000 1.039 305 T CA 1.799 63.356 62.100 -0.905 0.000 1.150 305 T CB -0.368 68.070 68.868 -0.717 0.000 0.864 305 T HN 0.348 nan 8.240 nan 0.000 0.427 306 Q N -0.223 119.495 119.800 -0.136 0.000 2.112 306 Q HA -0.118 4.216 4.340 -0.011 0.000 0.206 306 Q C 2.016 178.014 176.000 -0.003 0.000 0.987 306 Q CA 1.575 57.408 55.803 0.051 0.000 0.858 306 Q CB -0.358 28.408 28.738 0.046 0.000 0.905 306 Q HN 0.505 nan 8.270 nan 0.000 0.420 307 F N 0.413 120.207 119.950 -0.260 0.000 2.102 307 F HA -0.234 4.286 4.527 -0.012 0.000 0.298 307 F C 2.214 177.735 175.800 -0.465 0.000 1.105 307 F CA 1.598 59.369 58.000 -0.383 0.000 1.239 307 F CB -0.071 38.662 39.000 -0.446 0.000 0.991 307 F HN 0.160 nan 8.300 nan 0.000 0.474 308 H N -0.270 118.617 119.070 -0.305 0.000 2.428 308 H HA 0.006 4.556 4.556 -0.011 0.000 0.296 308 H C 2.183 177.385 175.328 -0.211 0.000 1.062 308 H CA 1.682 57.528 56.048 -0.336 0.000 1.350 308 H CB -0.079 29.431 29.762 -0.419 0.000 1.403 308 H HN 0.325 nan 8.280 nan 0.000 0.533 309 L N -0.951 120.241 121.223 -0.051 0.000 2.477 309 L HA 0.019 4.352 4.340 -0.011 0.000 0.220 309 L C 1.108 177.879 176.870 -0.165 0.000 1.106 309 L CA 0.365 55.206 54.840 0.003 0.000 0.851 309 L CB 0.145 42.132 42.059 -0.120 0.000 0.994 309 L HN 0.092 nan 8.230 nan 0.000 0.462 310 F N -2.727 117.220 119.950 -0.005 0.000 1.965 310 F HA 0.085 4.606 4.527 -0.012 0.000 0.237 310 F C 1.969 177.537 175.800 -0.386 0.000 1.132 310 F CA 0.093 58.063 58.000 -0.050 0.000 1.272 310 F CB -0.245 38.772 39.000 0.028 0.000 1.657 310 F HN -0.445 nan 8.300 nan 0.000 0.525 311 V N 1.523 121.039 119.914 -0.664 0.000 2.282 311 V HA -0.371 3.742 4.120 -0.011 0.000 0.249 311 V C 2.341 177.876 176.094 -0.931 0.000 1.057 311 V CA 2.477 64.144 62.300 -1.054 0.000 1.032 311 V CB -0.794 30.262 31.823 -1.278 0.000 0.645 311 V HN 0.320 nan 8.190 nan 0.000 0.447 312 K N -0.724 118.934 120.400 -1.237 0.000 2.020 312 K HA -0.262 4.051 4.320 -0.011 0.000 0.212 312 K C 2.248 178.495 176.600 -0.588 0.000 1.050 312 K CA 2.100 57.761 56.287 -1.044 0.000 0.929 312 K CB -0.310 31.498 32.500 -1.152 0.000 0.714 312 K HN 0.592 nan 8.250 nan 0.000 0.443 313 H N -0.285 118.634 119.070 -0.252 0.000 2.389 313 H HA -0.053 4.497 4.556 -0.010 0.000 0.299 313 H C 2.109 177.364 175.328 -0.122 0.000 1.081 313 H CA 1.334 57.325 56.048 -0.094 0.000 1.345 313 H CB -0.240 29.513 29.762 -0.015 0.000 1.393 313 H HN 0.418 nan 8.280 nan 0.000 0.520 314 A N 1.301 124.117 122.820 -0.007 0.000 1.877 314 A HA -0.121 4.192 4.320 -0.011 0.000 0.216 314 A C 2.707 180.278 177.584 -0.021 0.000 1.186 314 A CA 1.111 53.163 52.037 0.026 0.000 0.620 314 A CB -0.943 18.157 19.000 0.166 0.000 0.822 314 A HN 0.263 nan 8.150 nan 0.000 0.443 315 L N -0.769 120.401 121.223 -0.088 0.000 2.079 315 L HA -0.225 4.108 4.340 -0.011 0.000 0.210 315 L C 3.095 179.971 176.870 0.010 0.000 1.081 315 L CA 1.103 55.935 54.840 -0.013 0.000 0.752 315 L CB -0.500 41.558 42.059 -0.002 0.000 0.896 315 L HN 0.459 nan 8.230 nan 0.000 0.433 316 A N -0.225 122.529 122.820 -0.111 0.000 1.858 316 A HA -0.248 4.066 4.320 -0.011 0.000 0.216 316 A C 2.404 179.877 177.584 -0.185 0.000 1.190 316 A CA 1.846 53.717 52.037 -0.277 0.000 0.617 316 A CB -0.478 18.042 19.000 -0.799 0.000 0.827 316 A HN 0.281 nan 8.150 nan 0.000 0.443 317 K N -0.403 119.938 120.400 -0.100 0.000 2.063 317 K HA -0.099 4.215 4.320 -0.011 0.000 0.208 317 K C 1.903 178.474 176.600 -0.050 0.000 1.048 317 K CA 1.388 57.643 56.287 -0.053 0.000 0.928 317 K CB -0.338 32.150 32.500 -0.020 0.000 0.713 317 K HN 0.489 nan 8.250 nan 0.000 0.442 318 L N 0.563 121.766 121.223 -0.034 0.000 2.127 318 L HA -0.175 4.158 4.340 -0.011 0.000 0.211 318 L C 2.068 178.915 176.870 -0.038 0.000 1.089 318 L CA 1.186 56.016 54.840 -0.017 0.000 0.757 318 L CB -0.142 41.925 42.059 0.014 0.000 0.899 318 L HN 0.186 nan 8.230 nan 0.000 0.434 319 V N -5.178 114.689 119.914 -0.078 0.000 3.605 319 V HA 0.485 4.598 4.120 -0.011 0.000 0.284 319 V C 1.296 177.298 176.094 -0.154 0.000 1.386 319 V CA 0.342 62.575 62.300 -0.113 0.000 1.053 319 V CB 0.128 31.863 31.823 -0.148 0.000 0.857 319 V HN 0.400 nan 8.190 nan 0.000 0.436 320 G N 0.729 109.441 108.800 -0.146 0.000 2.143 320 G HA2 -0.118 3.836 3.960 -0.011 0.000 0.248 320 G HA3 -0.118 3.836 3.960 -0.011 0.000 0.248 320 G C 0.466 175.262 174.900 -0.173 0.000 0.991 320 G CA 0.363 45.387 45.100 -0.127 0.000 0.689 320 G HN 1.766 nan 8.290 nan 0.000 0.522 321 A N -0.264 122.369 122.820 -0.312 0.000 2.531 321 A HA 0.508 4.822 4.320 -0.011 0.000 0.236 321 A C 0.664 178.174 177.584 -0.123 0.000 1.062 321 A CA 0.681 52.472 52.037 -0.408 0.000 0.760 321 A CB 0.383 18.788 19.000 -0.992 0.000 0.995 321 A HN 0.300 nan 8.150 nan 0.000 0.501 322 K N 1.499 121.884 120.400 -0.025 0.000 2.316 322 K HA 0.340 4.654 4.320 -0.011 0.000 0.251 322 K C -1.024 175.672 176.600 0.159 0.000 0.934 322 K CA -0.647 55.699 56.287 0.098 0.000 0.802 322 K CB 1.586 34.106 32.500 0.032 0.000 1.171 322 K HN 0.718 nan 8.250 nan 0.000 0.426 323 D N 1.820 122.324 120.400 0.174 0.000 2.746 323 D HA -0.195 4.438 4.640 -0.011 0.000 0.241 323 D C 0.429 176.858 176.300 0.214 0.000 1.140 323 D CA 0.940 55.009 54.000 0.115 0.000 0.707 323 D CB -1.518 39.324 40.800 0.071 0.000 1.034 323 D HN 0.693 nan 8.370 nan 0.000 0.423 324 Y N -1.398 119.017 120.300 0.191 0.000 2.462 324 Y HA 0.417 4.961 4.550 -0.010 0.000 0.261 324 Y C 0.569 176.646 175.900 0.294 0.000 1.146 324 Y CA -0.432 57.870 58.100 0.337 0.000 1.283 324 Y CB 0.499 39.301 38.460 0.569 0.000 1.090 324 Y HN -0.046 nan 8.280 nan 0.000 0.526 325 E N 1.123 121.181 120.200 -0.236 0.000 2.222 325 E HA 0.548 4.891 4.350 -0.011 0.000 0.267 325 E C -1.532 175.015 176.600 -0.089 0.000 0.884 325 E CA -1.062 55.239 56.400 -0.165 0.000 0.764 325 E CB 2.990 32.486 29.700 -0.340 0.000 1.169 325 E HN -0.010 nan 8.360 nan 0.000 0.413 326 V N 3.568 123.460 119.914 -0.037 0.000 2.444 326 V HA 0.306 4.420 4.120 -0.011 0.000 0.294 326 V C -0.202 175.836 176.094 -0.095 0.000 1.022 326 V CA -0.820 61.449 62.300 -0.053 0.000 0.850 326 V CB 1.511 33.323 31.823 -0.018 0.000 0.992 326 V HN 0.513 nan 8.190 nan 0.000 0.426 327 K N 3.347 123.684 120.400 -0.106 0.000 2.185 327 K HA 0.745 5.058 4.320 -0.011 0.000 0.269 327 K C -0.722 175.913 176.600 0.059 0.000 0.987 327 K CA -0.425 55.813 56.287 -0.081 0.000 0.865 327 K CB 2.112 34.469 32.500 -0.238 0.000 1.090 327 K HN 0.654 nan 8.250 nan 0.000 0.450 328 V N 0.638 120.580 119.914 0.047 0.000 2.823 328 V HA 0.578 4.691 4.120 -0.011 0.000 0.312 328 V C -0.506 175.554 176.094 -0.056 0.000 1.072 328 V CA -1.240 61.044 62.300 -0.027 0.000 0.937 328 V CB 1.910 33.492 31.823 -0.402 0.000 1.013 328 V HN 0.603 nan 8.190 nan 0.000 0.430 329 R N 2.202 122.581 120.500 -0.202 0.000 2.389 329 R HA 0.812 5.145 4.340 -0.011 0.000 0.295 329 R C -0.065 176.111 176.300 -0.207 0.000 1.075 329 R CA 0.498 56.330 56.100 -0.447 0.000 1.005 329 R CB 0.986 30.993 30.300 -0.488 0.000 0.987 329 R HN 1.261 nan 8.270 nan 0.000 0.452 330 A N 2.486 125.177 122.820 -0.215 0.000 2.520 330 A HA 0.507 4.821 4.320 -0.011 0.000 0.298 330 A C -1.060 176.447 177.584 -0.127 0.000 1.051 330 A CA -0.659 51.347 52.037 -0.051 0.000 0.690 330 A CB 1.687 20.737 19.000 0.082 0.000 1.281 330 A HN 0.364 nan 8.150 nan 0.000 0.402 331 V N 2.695 122.557 119.914 -0.087 0.000 2.439 331 V HA 0.306 4.419 4.120 -0.011 0.000 0.282 331 V C 0.049 176.095 176.094 -0.080 0.000 1.039 331 V CA -0.298 61.943 62.300 -0.100 0.000 0.913 331 V CB 1.210 32.983 31.823 -0.084 0.000 0.983 331 V HN 0.729 nan 8.190 nan 0.000 0.460 332 L N 4.536 125.708 121.223 -0.085 0.000 2.360 332 L HA 0.272 4.605 4.340 -0.011 0.000 0.276 332 L C 1.316 178.160 176.870 -0.043 0.000 1.121 332 L CA 0.128 54.931 54.840 -0.061 0.000 0.845 332 L CB 0.542 42.568 42.059 -0.055 0.000 1.143 332 L HN 0.708 nan 8.230 nan 0.000 0.452 333 E N 1.297 121.474 120.200 -0.039 0.000 2.481 333 E HA -0.016 4.328 4.350 -0.011 0.000 0.195 333 E C -0.605 175.982 176.600 -0.021 0.000 1.047 333 E CA 0.491 56.871 56.400 -0.034 0.000 0.867 333 E CB 0.326 30.002 29.700 -0.039 0.000 0.858 333 E HN 0.698 nan 8.360 nan 0.000 0.513 334 D N -0.541 119.850 120.400 -0.014 0.000 2.579 334 D HA 0.162 4.795 4.640 -0.011 0.000 0.257 334 D C -1.110 175.197 176.300 0.012 0.000 1.176 334 D CA -0.736 53.263 54.000 -0.002 0.000 0.914 334 D CB 1.335 42.136 40.800 0.001 0.000 1.431 334 D HN -0.228 nan 8.370 nan 0.000 0.454 335 D N -0.246 120.165 120.400 0.018 0.000 2.357 335 D HA 0.313 4.946 4.640 -0.011 0.000 0.242 335 D C -0.520 175.806 176.300 0.044 0.000 1.153 335 D CA 0.037 54.056 54.000 0.033 0.000 0.918 335 D CB 1.237 42.051 40.800 0.023 0.000 1.181 335 D HN -0.063 nan 8.370 nan 0.000 0.435 336 V N 3.592 123.546 119.914 0.066 0.000 2.327 336 V HA 0.231 4.344 4.120 -0.011 0.000 0.272 336 V C -2.235 173.883 176.094 0.039 0.000 1.019 336 V CA -1.408 60.936 62.300 0.073 0.000 0.814 336 V CB 1.272 33.183 31.823 0.146 0.000 1.040 336 V HN 0.413 nan 8.190 nan 0.000 0.440 337 P HA 0.308 nan 4.420 nan 0.000 0.271 337 P C -0.191 177.109 177.300 0.001 0.000 1.220 337 P CA 0.648 63.751 63.100 0.006 0.000 0.768 337 P CB 2.038 33.745 31.700 0.012 0.000 0.848 338 S N 1.478 117.165 115.700 -0.022 0.000 3.341 338 S HA 0.512 4.976 4.470 -0.011 0.000 0.326 338 S C -1.672 172.912 174.600 -0.028 0.000 1.178 338 S CA -0.391 57.793 58.200 -0.026 0.000 1.002 338 S CB 1.304 64.468 63.200 -0.061 0.000 1.385 338 S HN 0.647 nan 8.310 nan 0.000 0.710 339 Q N 0.870 120.650 119.800 -0.033 0.000 2.574 339 Q HA 0.358 4.692 4.340 -0.011 0.000 0.265 339 Q C -1.866 174.122 176.000 -0.021 0.000 0.975 339 Q CA -0.538 55.252 55.803 -0.021 0.000 0.923 339 Q CB 0.694 29.431 28.738 -0.002 0.000 1.518 339 Q HN 0.721 nan 8.270 nan 0.000 0.401 340 L N 1.862 123.074 121.223 -0.018 0.000 2.473 340 L HA 0.344 4.678 4.340 -0.011 0.000 0.268 340 L C 1.454 178.332 176.870 0.013 0.000 1.215 340 L CA 1.372 56.207 54.840 -0.009 0.000 0.823 340 L CB 0.188 42.242 42.059 -0.008 0.000 1.099 340 L HN 1.120 nan 8.230 nan 0.000 0.483 341 G N 0.640 109.456 108.800 0.028 0.000 2.205 341 G HA2 -0.215 3.739 3.960 -0.011 0.000 0.261 341 G HA3 -0.215 3.739 3.960 -0.011 0.000 0.261 341 G C 0.175 175.116 174.900 0.068 0.000 0.980 341 G CA -0.279 44.849 45.100 0.046 0.000 0.632 341 G HN 0.439 nan 8.290 nan 0.000 0.533 342 R N -0.709 119.830 120.500 0.065 0.000 2.599 342 R HA 0.490 4.824 4.340 -0.011 0.000 0.295 342 R C -1.171 175.196 176.300 0.111 0.000 0.963 342 R CA -1.170 54.987 56.100 0.094 0.000 0.883 342 R CB 1.060 31.402 30.300 0.069 0.000 1.171 342 R HN 0.211 nan 8.270 nan 0.000 0.450 343 Y N 1.549 121.880 120.300 0.052 0.000 2.535 343 Y HA 0.171 4.715 4.550 -0.011 0.000 0.349 343 Y C 0.151 176.071 175.900 0.033 0.000 0.992 343 Y CA -0.070 58.049 58.100 0.031 0.000 1.248 343 Y CB 0.606 39.071 38.460 0.007 0.000 1.124 343 Y HN 0.516 nan 8.280 nan 0.000 0.520 344 E N 5.597 125.725 120.200 -0.119 0.000 2.175 344 E HA 0.196 4.540 4.350 -0.011 0.000 0.278 344 E C -1.615 175.025 176.600 0.067 0.000 0.969 344 E CA -0.853 55.563 56.400 0.026 0.000 0.796 344 E CB 0.761 30.470 29.700 0.015 0.000 1.104 344 E HN 0.605 nan 8.360 nan 0.000 0.395 345 F N 5.645 125.622 119.950 0.045 0.000 2.350 345 F HA 0.296 4.819 4.527 -0.008 0.000 0.365 345 F C -1.086 174.784 175.800 0.116 0.000 1.122 345 F CA -0.536 57.518 58.000 0.091 0.000 1.139 345 F CB 0.595 39.636 39.000 0.067 0.000 1.220 345 F HN 0.144 nan 8.300 nan 0.000 0.499 346 V N 5.984 125.867 119.914 -0.053 0.000 2.398 346 V HA 0.645 4.759 4.120 -0.011 0.000 0.286 346 V C 0.371 176.442 176.094 -0.038 0.000 1.026 346 V CA -0.785 61.524 62.300 0.016 0.000 0.868 346 V CB 1.026 32.867 31.823 0.029 0.000 0.982 346 V HN 0.778 nan 8.190 nan 0.000 0.443 347 R N 3.284 123.835 120.500 0.085 0.000 2.390 347 R HA 0.767 5.101 4.340 -0.011 0.000 0.291 347 R C -0.376 175.950 176.300 0.044 0.000 1.070 347 R CA 0.167 56.339 56.100 0.121 0.000 1.014 347 R CB 1.103 31.524 30.300 0.201 0.000 1.007 347 R HN 1.405 nan 8.270 nan 0.000 0.466 348 V N -0.603 119.310 119.914 -0.003 0.000 3.049 348 V HA 0.815 4.929 4.120 -0.011 0.000 0.309 348 V C -0.621 175.442 176.094 -0.052 0.000 1.148 348 V CA -1.242 61.040 62.300 -0.029 0.000 0.990 348 V CB 2.234 34.033 31.823 -0.041 0.000 1.039 348 V HN 0.907 nan 8.190 nan 0.000 0.430 349 M N 4.917 124.499 119.600 -0.030 0.000 2.055 349 M HA 0.516 4.989 4.480 -0.011 0.000 0.347 349 M C -1.262 175.026 176.300 -0.019 0.000 1.123 349 M CA -1.039 54.241 55.300 -0.034 0.000 1.035 349 M CB 0.429 33.008 32.600 -0.035 0.000 1.484 349 M HN 0.910 nan 8.290 nan 0.000 0.428 350 Y N 5.380 125.612 120.300 -0.113 0.000 2.341 350 Y HA 0.683 5.227 4.550 -0.011 0.000 0.340 350 Y C -0.934 174.921 175.900 -0.074 0.000 0.997 350 Y CA -0.304 57.736 58.100 -0.100 0.000 1.149 350 Y CB 0.578 38.968 38.460 -0.117 0.000 1.171 350 Y HN 0.777 nan 8.280 nan 0.000 0.494 351 R N 5.045 124.978 120.500 -0.944 0.000 2.535 351 R HA 0.202 4.536 4.340 -0.011 0.000 0.274 351 R C -1.472 174.399 176.300 -0.714 0.000 1.090 351 R CA -0.529 55.114 56.100 -0.760 0.000 0.930 351 R CB 0.940 31.044 30.300 -0.327 0.000 1.223 351 R HN 0.889 nan 8.270 nan 0.000 0.441 352 D N 3.314 123.376 120.400 -0.563 0.000 2.802 352 D HA -0.187 4.446 4.640 -0.011 0.000 0.229 352 D C 0.741 176.889 176.300 -0.253 0.000 1.203 352 D CA 1.994 55.822 54.000 -0.287 0.000 0.712 352 D CB -0.937 39.757 40.800 -0.177 0.000 0.973 352 D HN 1.064 nan 8.370 nan 0.000 0.407 353 G N -0.337 108.330 108.800 -0.222 0.000 2.168 353 G HA2 -0.376 3.577 3.960 -0.011 0.000 0.263 353 G HA3 -0.376 3.577 3.960 -0.011 0.000 0.263 353 G C 0.281 175.152 174.900 -0.049 0.000 0.977 353 G CA 1.052 46.150 45.100 -0.004 0.000 0.659 353 G HN 0.567 nan 8.290 nan 0.000 0.533 354 K N -0.399 119.878 120.400 -0.205 0.000 2.385 354 K HA 0.784 5.098 4.320 -0.011 0.000 0.248 354 K C -0.362 176.169 176.600 -0.115 0.000 0.955 354 K CA -0.212 55.996 56.287 -0.131 0.000 0.816 354 K CB 2.338 34.755 32.500 -0.138 0.000 1.250 354 K HN 0.611 nan 8.250 nan 0.000 0.434 355 A N 1.195 123.991 122.820 -0.039 0.000 2.319 355 A HA 0.631 4.945 4.320 -0.011 0.000 0.310 355 A C -0.856 176.706 177.584 -0.037 0.000 1.152 355 A CA -0.783 51.248 52.037 -0.010 0.000 0.783 355 A CB 0.915 19.924 19.000 0.016 0.000 1.184 355 A HN 0.638 nan 8.150 nan 0.000 0.474 356 K N 1.970 122.346 120.400 -0.039 0.000 2.253 356 K HA 0.601 4.914 4.320 -0.011 0.000 0.277 356 K C -0.367 176.222 176.600 -0.017 0.000 1.053 356 K CA -0.457 55.811 56.287 -0.032 0.000 0.892 356 K CB 0.859 33.337 32.500 -0.037 0.000 1.102 356 K HN 0.900 nan 8.250 nan 0.000 0.469 357 V N 3.975 123.884 119.914 -0.009 0.000 2.479 357 V HA 0.153 4.266 4.120 -0.011 0.000 0.281 357 V C 0.608 176.708 176.094 0.010 0.000 1.031 357 V CA -0.262 62.040 62.300 0.004 0.000 1.038 357 V CB 0.469 32.298 31.823 0.012 0.000 0.981 357 V HN 0.781 nan 8.190 nan 0.000 0.478 358 I N 5.433 126.014 120.570 0.019 0.000 2.347 358 I HA 0.201 4.364 4.170 -0.011 0.000 0.294 358 I C 0.931 177.066 176.117 0.029 0.000 1.090 358 I CA 0.127 61.440 61.300 0.022 0.000 1.314 358 I CB 0.488 38.506 38.000 0.029 0.000 1.423 358 I HN 0.744 nan 8.210 nan 0.000 0.503 359 K N 5.654 126.066 120.400 0.021 0.000 2.378 359 K HA 0.672 4.986 4.320 -0.011 0.000 0.288 359 K C -0.024 176.591 176.600 0.025 0.000 1.057 359 K CA 0.100 56.400 56.287 0.023 0.000 0.971 359 K CB 0.447 32.956 32.500 0.016 0.000 0.975 359 K HN 0.752 nan 8.250 nan 0.000 0.475 366 I N 0.156 120.714 120.570 -0.019 0.000 2.399 366 I HA -0.257 3.906 4.170 -0.011 0.000 0.254 366 I C 2.247 178.336 176.117 -0.048 0.000 1.146 366 I CA 1.341 62.615 61.300 -0.042 0.000 1.412 366 I CB -0.262 37.716 38.000 -0.036 0.000 1.076 366 I HN 0.437 nan 8.210 nan 0.000 0.432 367 S N 0.169 115.854 115.700 -0.025 0.000 2.419 367 S HA -0.210 4.253 4.470 -0.011 0.000 0.235 367 S C 2.186 176.777 174.600 -0.015 0.000 1.019 367 S CA 1.744 59.934 58.200 -0.017 0.000 0.982 367 S CB -0.280 62.916 63.200 -0.007 0.000 0.789 367 S HN 0.521 nan 8.310 nan 0.000 0.490 368 S N 0.935 116.628 115.700 -0.013 0.000 2.402 368 S HA 0.043 4.506 4.470 -0.011 0.000 0.229 368 S C 1.658 176.255 174.600 -0.006 0.000 1.021 368 S CA 0.793 58.996 58.200 0.005 0.000 0.974 368 S CB -0.284 62.930 63.200 0.023 0.000 0.800 368 S HN 0.478 nan 8.310 nan 0.000 0.484 369 L N 0.492 121.663 121.223 -0.088 0.000 2.162 369 L HA 0.109 4.443 4.340 -0.011 0.000 0.205 369 L C 2.512 179.332 176.870 -0.084 0.000 1.086 369 L CA 0.712 55.428 54.840 -0.205 0.000 0.778 369 L CB -0.615 41.117 42.059 -0.545 0.000 0.928 369 L HN 0.266 nan 8.230 nan 0.000 0.446 370 V N -0.067 119.812 119.914 -0.059 0.000 2.453 370 V HA -0.221 3.893 4.120 -0.011 0.000 0.247 370 V C 2.057 178.164 176.094 0.021 0.000 1.048 370 V CA 1.627 63.921 62.300 -0.011 0.000 1.049 370 V CB -0.122 31.691 31.823 -0.017 0.000 0.672 370 V HN 0.520 nan 8.190 nan 0.000 0.457 371 Q N 0.747 120.556 119.800 0.015 0.000 2.444 371 Q HA 0.109 4.443 4.340 -0.011 0.000 0.206 371 Q C 0.653 176.669 176.000 0.026 0.000 0.948 371 Q CA 0.535 56.349 55.803 0.018 0.000 0.946 371 Q CB 0.120 28.863 28.738 0.009 0.000 1.027 371 Q HN 0.800 nan 8.270 nan 0.000 0.513 372 S N 0.216 115.952 115.700 0.060 0.000 2.607 372 S HA 0.420 4.884 4.470 -0.011 0.000 0.303 372 S C 0.075 174.685 174.600 0.016 0.000 1.086 372 S CA -0.814 57.412 58.200 0.044 0.000 0.995 372 S CB 1.309 64.573 63.200 0.106 0.000 1.084 372 S HN 0.257 nan 8.310 nan 0.000 0.507 373 N N -0.139 118.411 118.700 -0.251 0.000 2.143 373 N HA 0.433 5.166 4.740 -0.011 0.000 0.229 373 N C -0.369 174.581 175.510 -0.934 0.000 1.294 373 N CA 0.148 52.964 53.050 -0.390 0.000 0.883 373 N CB 0.793 39.234 38.487 -0.077 0.000 1.148 373 N HN 0.924 nan 8.380 nan 0.000 0.511 374 A N -0.119 122.024 122.820 -1.129 0.000 2.564 374 A HA 0.672 4.986 4.320 -0.011 0.000 0.291 374 A C -2.236 175.135 177.584 -0.356 0.000 1.102 374 A CA -0.909 50.683 52.037 -0.743 0.000 0.660 374 A CB 0.750 19.543 19.000 -0.344 0.000 1.283 374 A HN 0.350 nan 8.150 nan 0.000 0.430 375 Y N -1.048 119.098 120.300 -0.258 0.000 2.457 375 Y HA 0.756 5.300 4.550 -0.009 0.000 0.343 375 Y C -1.184 174.548 175.900 -0.279 0.000 0.994 375 Y CA -1.400 56.500 58.100 -0.332 0.000 1.031 375 Y CB 1.256 39.281 38.460 -0.725 0.000 1.246 375 Y HN 0.860 nan 8.280 nan 0.000 0.449 376 L N 5.662 126.797 121.223 -0.146 0.000 2.309 376 L HA 0.806 5.140 4.340 -0.011 0.000 0.282 376 L C -0.713 176.130 176.870 -0.045 0.000 1.036 376 L CA -0.856 53.920 54.840 -0.106 0.000 0.806 376 L CB 1.587 43.599 42.059 -0.079 0.000 1.220 376 L HN 0.747 nan 8.230 nan 0.000 0.429 377 V N 3.134 123.046 119.914 -0.004 0.000 2.532 377 V HA 0.716 4.829 4.120 -0.011 0.000 0.295 377 V C -0.434 175.611 176.094 -0.082 0.000 1.041 377 V CA -0.603 61.658 62.300 -0.066 0.000 0.926 377 V CB 1.448 33.243 31.823 -0.047 0.000 0.992 377 V HN 0.555 nan 8.190 nan 0.000 0.457 378 V N 5.500 125.291 119.914 -0.205 0.000 2.305 378 V HA 0.410 4.523 4.120 -0.011 0.000 0.275 378 V C -2.203 173.691 176.094 -0.334 0.000 1.020 378 V CA -1.529 60.693 62.300 -0.129 0.000 0.811 378 V CB 0.930 32.712 31.823 -0.068 0.000 1.031 378 V HN 0.817 nan 8.190 nan 0.000 0.439 379 P HA 0.139 nan 4.420 nan 0.000 0.274 379 P C 0.577 177.841 177.300 -0.060 0.000 1.264 379 P CA -0.145 62.811 63.100 -0.239 0.000 0.795 379 P CB 0.898 32.599 31.700 0.002 0.000 1.064 380 E N -0.131 120.121 120.200 0.087 0.000 2.478 380 E HA -0.106 4.237 4.350 -0.011 0.000 0.198 380 E C 0.605 177.224 176.600 0.032 0.000 1.046 380 E CA 0.910 57.356 56.400 0.076 0.000 0.870 380 E CB -0.473 29.303 29.700 0.126 0.000 0.818 380 E HN 0.490 nan 8.360 nan 0.000 0.527 381 D N -0.712 119.698 120.400 0.018 0.000 2.513 381 D HA 0.023 4.656 4.640 -0.011 0.000 0.222 381 D C -0.287 175.990 176.300 -0.038 0.000 1.210 381 D CA -0.149 53.851 54.000 0.001 0.000 0.825 381 D CB 0.150 40.963 40.800 0.021 0.000 1.037 381 D HN -0.119 nan 8.370 nan 0.000 0.506 382 V N 1.322 121.188 119.914 -0.081 0.000 2.384 382 V HA 0.171 4.285 4.120 -0.011 0.000 0.287 382 V C 1.248 177.227 176.094 -0.192 0.000 1.020 382 V CA -0.564 61.632 62.300 -0.173 0.000 0.850 382 V CB 1.825 33.485 31.823 -0.272 0.000 0.987 382 V HN 0.019 nan 8.190 nan 0.000 0.436 383 E N 3.384 123.477 120.200 -0.178 0.000 2.152 383 E HA 0.248 4.591 4.350 -0.011 0.000 0.192 383 E C 0.848 177.342 176.600 -0.175 0.000 0.983 383 E CA 1.086 57.405 56.400 -0.135 0.000 0.818 383 E CB 0.354 29.999 29.700 -0.092 0.000 0.758 383 E HN 0.941 nan 8.360 nan 0.000 0.467 384 G N -1.863 106.757 108.800 -0.301 0.000 2.315 384 G HA2 0.267 4.220 3.960 -0.011 0.000 0.294 384 G HA3 0.267 4.220 3.960 -0.011 0.000 0.294 384 G C -1.938 172.673 174.900 -0.481 0.000 1.300 384 G CA -0.881 44.034 45.100 -0.309 0.000 0.843 384 G HN 0.031 nan 8.290 nan 0.000 0.527 385 Y N -0.936 119.351 120.300 -0.021 0.000 2.570 385 Y HA 0.828 5.371 4.550 -0.011 0.000 0.345 385 Y C 0.790 176.677 175.900 -0.022 0.000 1.014 385 Y CA -0.099 57.987 58.100 -0.024 0.000 1.063 385 Y CB 1.789 40.231 38.460 -0.031 0.000 1.272 385 Y HN 0.962 nan 8.280 nan 0.000 0.477 386 R N 1.168 121.767 120.500 0.165 0.000 2.532 386 R HA 0.600 4.933 4.340 -0.011 0.000 0.295 386 R C -0.288 176.041 176.300 0.049 0.000 0.968 386 R CA -1.277 54.867 56.100 0.074 0.000 0.916 386 R CB 0.835 31.164 30.300 0.048 0.000 1.124 386 R HN 0.837 nan 8.270 nan 0.000 0.463 387 R N 0.711 121.227 120.500 0.026 0.000 2.485 387 R HA 0.128 4.462 4.340 -0.011 0.000 0.304 387 R C 1.008 177.305 176.300 -0.006 0.000 0.934 387 R CA 2.461 58.564 56.100 0.005 0.000 1.102 387 R CB -0.268 30.033 30.300 0.001 0.000 0.906 387 R HN 1.410 nan 8.270 nan 0.000 0.407 388 G N 2.697 111.484 108.800 -0.021 0.000 2.232 388 G HA2 -0.276 3.678 3.960 -0.011 0.000 0.226 388 G HA3 -0.276 3.678 3.960 -0.011 0.000 0.226 388 G C -0.154 174.719 174.900 -0.045 0.000 0.996 388 G CA 0.260 45.341 45.100 -0.032 0.000 0.626 388 G HN 0.742 nan 8.290 nan 0.000 0.509 389 E N 0.752 120.925 120.200 -0.044 0.000 2.283 389 E HA 0.650 4.994 4.350 -0.011 0.000 0.267 389 E C -0.418 176.100 176.600 -0.137 0.000 1.045 389 E CA -0.737 55.622 56.400 -0.067 0.000 0.884 389 E CB 1.519 31.205 29.700 -0.024 0.000 1.106 389 E HN 0.289 nan 8.360 nan 0.000 0.408 390 E N 1.297 121.396 120.200 -0.169 0.000 2.227 390 E HA 0.317 4.660 4.350 -0.011 0.000 0.282 390 E C -0.598 175.786 176.600 -0.360 0.000 1.015 390 E CA -0.735 55.517 56.400 -0.248 0.000 0.823 390 E CB 1.491 31.046 29.700 -0.242 0.000 1.081 390 E HN 0.466 nan 8.360 nan 0.000 0.396 391 V N 0.817 120.475 119.914 -0.428 0.000 3.156 391 V HA 0.622 4.735 4.120 -0.011 0.000 0.310 391 V C -1.461 174.322 176.094 -0.519 0.000 1.234 391 V CA -1.183 60.814 62.300 -0.506 0.000 1.065 391 V CB 1.054 32.546 31.823 -0.551 0.000 1.088 391 V HN 0.677 nan 8.190 nan 0.000 0.451 392 W N 0.935 122.102 121.300 -0.222 0.000 2.390 392 W HA 0.732 5.386 4.660 -0.011 0.000 0.312 392 W C -0.119 176.254 176.519 -0.244 0.000 1.123 392 W CA -0.515 56.708 57.345 -0.203 0.000 1.202 392 W CB 1.796 31.159 29.460 -0.162 0.000 1.251 392 W HN 0.740 nan 8.180 nan 0.000 0.511 393 V N 0.419 120.311 119.914 -0.037 0.000 2.715 393 V HA 0.755 4.868 4.120 -0.011 0.000 0.310 393 V C -0.398 175.522 176.094 -0.290 0.000 1.054 393 V CA -0.718 61.459 62.300 -0.205 0.000 0.928 393 V CB 1.619 33.313 31.823 -0.215 0.000 1.007 393 V HN 0.412 nan 8.190 nan 0.000 0.437 394 T N 5.800 120.034 114.554 -0.534 0.000 2.771 394 T HA 0.599 4.942 4.350 -0.011 0.000 0.281 394 T C -0.067 174.400 174.700 -0.388 0.000 0.982 394 T CA -0.332 61.461 62.100 -0.512 0.000 0.978 394 T CB 1.013 69.460 68.868 -0.701 0.000 0.930 394 T HN 0.681 nan 8.240 nan 0.000 0.447 395 L N 3.508 124.629 121.223 -0.170 0.000 2.439 395 L HA 0.284 4.617 4.340 -0.011 0.000 0.269 395 L C 0.431 177.447 176.870 0.243 0.000 1.179 395 L CA -0.856 53.952 54.840 -0.053 0.000 0.828 395 L CB 0.106 42.155 42.059 -0.017 0.000 1.106 395 L HN 0.566 nan 8.230 nan 0.000 0.467 396 Y N 0.000 120.446 120.300 0.243 0.000 2.660 396 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 396 Y CA 0.000 58.342 58.100 0.403 0.000 1.940 396 Y CB 0.000 38.693 38.460 0.389 0.000 1.050 396 Y HN 0.000 nan 8.280 nan 0.000 0.758