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 3bg0_1_C DATA FIRST_RESID 130 DATA SEQUENCE DEIDNAKLIM KERRFTASYT FAKFSTGSML LTKDIXXXSG VSIKRLPTEL DATA SEQUENCE QRKFLFDDVY LDKEIEKVTI EARKSNPYPQ ISESSLLFKD ALDYMEKTSS DATA SEQUENCE DYNLWKLSSI LFDPVSYPYK TDNDQVKMAL LKKERHCRLT SWIVSQIGPE DATA SEQUENCE IEEKIRNSSN EIEQIFLYLL LNDVVRASKL AIESKNGHLS VLISYLGSND DATA SEQUENCE PRIRDLAELQ LQKWSTGGCS IDKNISKIYK LLSGSPFEGL FSLKELESEF DATA SEQUENCE SWLCLLNLTL CYGQIDEYSL ESLVQSHLDK FSLPYDDPIG VIFQLYAANE DATA SEQUENCE NTEKLYKEVR QRTNALDVQF CWYLIQTLRF NGTRVFSKET SDEATFAFAA DATA SEQUENCE QLEFAQLHGH SLFVSCFLND DKAAEDTIKR LVMREITLLR ASTNDHILNR DATA SEQUENCE LKIPSQLIFN AQALKDRYEG NYL 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 130 D HA 0.000 nan 4.640 nan 0.000 0.175 130 D C 0.000 176.300 176.300 0.000 0.000 2.045 130 D CA 0.000 54.000 54.000 0.000 0.000 0.868 130 D CB 0.000 40.800 40.800 0.000 0.000 0.688 131 E N 0.623 120.824 120.200 0.001 0.000 2.444 131 E HA 0.200 4.550 4.350 -0.000 0.000 0.191 131 E C 1.705 178.306 176.600 0.001 0.000 1.041 131 E CA 0.129 56.530 56.400 0.001 0.000 0.883 131 E CB 0.716 30.417 29.700 0.000 0.000 1.024 131 E HN 0.637 nan 8.360 nan 0.000 0.470 132 I N -0.252 120.318 120.570 0.001 0.000 3.030 132 I HA -0.078 4.092 4.170 -0.000 0.000 0.270 132 I C 1.785 177.903 176.117 0.002 0.000 1.211 132 I CA 0.638 61.939 61.300 0.002 0.000 1.479 132 I CB -0.362 37.639 38.000 0.002 0.000 1.105 132 I HN -0.128 nan 8.210 nan 0.000 0.447 133 D N 0.726 121.127 120.400 0.002 0.000 2.347 133 D HA -0.176 4.464 4.640 -0.000 0.000 0.215 133 D C 1.405 177.707 176.300 0.002 0.000 0.976 133 D CA 0.554 54.555 54.000 0.002 0.000 0.884 133 D CB -0.415 40.385 40.800 0.001 0.000 0.915 133 D HN 0.334 nan 8.370 nan 0.000 0.526 134 N N 0.698 119.399 118.700 0.002 0.000 2.416 134 N HA 0.038 4.778 4.740 -0.000 0.000 0.177 134 N C 1.737 177.250 175.510 0.005 0.000 1.036 134 N CA 0.729 53.781 53.050 0.003 0.000 0.901 134 N CB 0.273 38.761 38.487 0.002 0.000 0.976 134 N HN 0.276 nan 8.380 nan 0.000 0.444 135 A N 0.211 123.034 122.820 0.005 0.000 2.066 135 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 135 A C 2.158 179.749 177.584 0.011 0.000 1.157 135 A CA 1.162 53.203 52.037 0.007 0.000 0.670 135 A CB -0.043 18.959 19.000 0.004 0.000 0.804 135 A HN 0.187 nan 8.150 nan 0.000 0.453 136 K N -0.790 119.616 120.400 0.009 0.000 2.335 136 K HA 0.321 4.641 4.320 -0.000 0.000 0.195 136 K C 1.551 178.156 176.600 0.009 0.000 1.058 136 K CA 0.244 56.537 56.287 0.011 0.000 0.988 136 K CB -0.095 32.410 32.500 0.009 0.000 0.880 136 K HN 0.376 nan 8.250 nan 0.000 0.513 137 L N 0.552 121.778 121.223 0.005 0.000 2.131 137 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 137 L C 2.242 179.112 176.870 -0.001 0.000 1.087 137 L CA 0.759 55.598 54.840 -0.000 0.000 0.767 137 L CB -0.200 41.858 42.059 -0.002 0.000 0.917 137 L HN 0.191 nan 8.230 nan 0.000 0.441 138 I N -0.250 120.323 120.570 0.006 0.000 2.286 138 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 138 I C 2.412 178.542 176.117 0.021 0.000 1.115 138 I CA 1.339 62.646 61.300 0.011 0.000 1.392 138 I CB 0.147 38.157 38.000 0.017 0.000 1.065 138 I HN 0.261 nan 8.210 nan 0.000 0.418 139 M N -0.782 118.838 119.600 0.033 0.000 2.447 139 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 139 M C 2.058 178.369 176.300 0.019 0.000 1.095 139 M CA 0.958 56.297 55.300 0.064 0.000 1.125 139 M CB -0.372 32.272 32.600 0.074 0.000 1.389 139 M HN 0.100 nan 8.290 nan 0.000 0.459 140 K N 0.800 121.199 120.400 -0.002 0.000 2.057 140 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 140 K C 1.882 178.451 176.600 -0.052 0.000 1.050 140 K CA 1.269 57.544 56.287 -0.021 0.000 0.935 140 K CB -0.006 32.485 32.500 -0.014 0.000 0.715 140 K HN 0.290 nan 8.250 nan 0.000 0.439 141 E N 0.329 120.497 120.200 -0.053 0.000 2.153 141 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 141 E C 1.594 178.114 176.600 -0.133 0.000 0.988 141 E CA 0.888 57.244 56.400 -0.073 0.000 0.811 141 E CB 0.307 29.975 29.700 -0.053 0.000 0.746 141 E HN 0.084 nan 8.360 nan 0.000 0.466 142 R N 0.018 120.411 120.500 -0.178 0.000 2.275 142 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 142 R C 0.581 176.564 176.300 -0.528 0.000 0.989 142 R CA 0.302 56.160 56.100 -0.403 0.000 1.016 142 R CB -0.271 29.751 30.300 -0.464 0.000 0.918 142 R HN 0.170 nan 8.270 nan 0.000 0.473 143 R N -0.471 119.869 120.500 -0.268 0.000 3.776 143 R HA -0.137 4.203 4.340 -0.000 0.000 0.312 143 R C -0.912 175.304 176.300 -0.139 0.000 1.181 143 R CA 0.459 56.447 56.100 -0.186 0.000 0.836 143 R CB -2.334 27.851 30.300 -0.192 0.000 1.324 143 R HN 0.163 nan 8.270 nan 0.000 0.501 144 F N 0.781 120.650 119.950 -0.136 0.000 2.375 144 F HA 0.163 4.690 4.527 -0.000 0.000 0.362 144 F C 1.404 177.118 175.800 -0.144 0.000 1.129 144 F CA -0.668 57.198 58.000 -0.223 0.000 1.154 144 F CB 1.191 40.000 39.000 -0.319 0.000 1.205 144 F HN -0.116 nan 8.300 nan 0.000 0.513 145 T N 2.336 116.955 114.554 0.109 0.000 2.766 145 T HA 0.149 4.499 4.350 -0.000 0.000 0.295 145 T C 1.120 175.875 174.700 0.091 0.000 1.024 145 T CA -0.158 61.993 62.100 0.084 0.000 1.018 145 T CB 1.533 70.457 68.868 0.094 0.000 1.002 145 T HN 0.692 nan 8.240 nan 0.000 0.532 146 A N 0.787 123.654 122.820 0.078 0.000 2.208 146 A HA 0.093 4.413 4.320 -0.000 0.000 0.209 146 A C 2.093 179.734 177.584 0.095 0.000 1.161 146 A CA 0.680 52.764 52.037 0.079 0.000 0.782 146 A CB -0.481 18.546 19.000 0.046 0.000 0.816 146 A HN 0.736 nan 8.150 nan 0.000 0.477 147 S N -1.177 114.587 115.700 0.107 0.000 2.605 147 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 147 S C 0.344 175.015 174.600 0.119 0.000 0.958 147 S CA -0.472 57.782 58.200 0.090 0.000 0.919 147 S CB -0.833 62.410 63.200 0.071 0.000 0.780 147 S HN 0.591 nan 8.310 nan 0.000 0.507 148 Y N 1.877 122.169 120.300 -0.014 0.000 2.301 148 Y HA 0.642 5.192 4.550 -0.000 0.000 0.325 148 Y C -0.137 175.734 175.900 -0.048 0.000 1.203 148 Y CA -0.345 57.741 58.100 -0.023 0.000 1.255 148 Y CB 1.040 39.478 38.460 -0.037 0.000 1.232 148 Y HN 0.036 nan 8.280 nan 0.000 0.501 149 T N 5.890 120.073 114.554 -0.619 0.000 2.716 149 T HA 0.554 4.904 4.350 -0.000 0.000 0.286 149 T C -1.357 173.111 174.700 -0.386 0.000 1.052 149 T CA -0.674 61.098 62.100 -0.547 0.000 1.024 149 T CB 1.356 70.141 68.868 -0.139 0.000 1.349 149 T HN 0.674 nan 8.240 nan 0.000 0.525 150 F N -1.093 118.605 119.950 -0.421 0.000 2.613 150 F HA 0.904 5.431 4.527 -0.000 0.000 0.310 150 F C -1.228 174.456 175.800 -0.194 0.000 1.085 150 F CA -1.569 56.272 58.000 -0.265 0.000 0.945 150 F CB 1.626 40.490 39.000 -0.226 0.000 1.298 150 F HN 0.751 nan 8.300 nan 0.000 0.455 151 A N 2.938 125.589 122.820 -0.283 0.000 2.485 151 A HA 0.667 4.987 4.320 -0.000 0.000 0.285 151 A C -1.480 175.865 177.584 -0.398 0.000 1.045 151 A CA -0.795 50.970 52.037 -0.453 0.000 0.792 151 A CB 1.542 20.343 19.000 -0.332 0.000 1.307 151 A HN 0.818 nan 8.150 nan 0.000 0.406 152 K N 1.013 121.133 120.400 -0.467 0.000 2.480 152 K HA 0.696 5.016 4.320 -0.000 0.000 0.258 152 K C -1.458 174.928 176.600 -0.357 0.000 0.990 152 K CA -0.601 55.496 56.287 -0.316 0.000 0.857 152 K CB 1.998 34.415 32.500 -0.138 0.000 1.384 152 K HN 0.483 nan 8.250 nan 0.000 0.446 153 F N 0.875 120.791 119.950 -0.058 0.000 2.377 153 F HA 0.267 4.794 4.527 -0.000 0.000 0.328 153 F C 1.124 176.896 175.800 -0.047 0.000 1.094 153 F CA -0.197 57.778 58.000 -0.042 0.000 1.093 153 F CB 1.510 40.504 39.000 -0.011 0.000 1.214 153 F HN 0.504 nan 8.300 nan 0.000 0.518 154 S N -0.584 115.220 115.700 0.173 0.000 2.745 154 S HA 0.313 4.783 4.470 -0.000 0.000 0.292 154 S C 0.824 175.445 174.600 0.035 0.000 1.127 154 S CA -0.490 57.750 58.200 0.067 0.000 1.007 154 S CB 1.072 64.293 63.200 0.035 0.000 1.165 154 S HN 0.577 nan 8.310 nan 0.000 0.544 155 T N 0.799 115.348 114.554 -0.009 0.000 2.821 155 T HA 0.062 4.412 4.350 -0.000 0.000 0.267 155 T C 1.614 176.276 174.700 -0.064 0.000 1.046 155 T CA 1.500 63.571 62.100 -0.050 0.000 1.139 155 T CB -0.903 67.924 68.868 -0.069 0.000 0.871 155 T HN 0.854 nan 8.240 nan 0.000 0.454 156 G N 0.299 109.079 108.800 -0.033 0.000 3.262 156 G HA2 0.270 4.230 3.960 -0.000 0.000 0.228 156 G HA3 0.270 4.230 3.960 -0.000 0.000 0.228 156 G C 0.326 175.219 174.900 -0.011 0.000 1.197 156 G CA 0.028 45.117 45.100 -0.019 0.000 0.819 156 G HN 0.303 nan 8.290 nan 0.000 0.531 157 S N -0.373 115.311 115.700 -0.027 0.000 3.697 157 S HA -0.147 4.323 4.470 -0.000 0.000 0.388 157 S C 0.780 175.489 174.600 0.182 0.000 0.941 157 S CA 0.658 58.853 58.200 -0.008 0.000 1.247 157 S CB -1.190 61.842 63.200 -0.280 0.000 0.904 157 S HN 0.456 nan 8.310 nan 0.000 0.518 158 M N 0.024 119.747 119.600 0.205 0.000 2.799 158 M HA 0.715 5.195 4.480 -0.000 0.000 0.274 158 M C -0.082 176.358 176.300 0.232 0.000 1.137 158 M CA -0.705 54.708 55.300 0.188 0.000 0.897 158 M CB 0.623 33.272 32.600 0.081 0.000 1.567 158 M HN 0.332 nan 8.290 nan 0.000 0.536 159 L N 0.669 121.916 121.223 0.039 0.000 2.371 159 L HA 0.682 5.022 4.340 -0.000 0.000 0.262 159 L C -1.785 174.951 176.870 -0.223 0.000 1.006 159 L CA -0.494 54.234 54.840 -0.188 0.000 0.818 159 L CB 2.149 44.050 42.059 -0.264 0.000 1.354 159 L HN 0.537 nan 8.230 nan 0.000 0.415 160 L N 2.836 123.841 121.223 -0.364 0.000 2.381 160 L HA 0.771 5.111 4.340 -0.000 0.000 0.274 160 L C -0.814 175.674 176.870 -0.637 0.000 0.988 160 L CA -0.369 54.218 54.840 -0.422 0.000 0.824 160 L CB 2.098 43.905 42.059 -0.420 0.000 1.263 160 L HN 0.578 nan 8.230 nan 0.000 0.410 161 T N 0.527 114.798 114.554 -0.471 0.000 2.894 161 T HA 0.280 4.630 4.350 -0.000 0.000 0.309 161 T C -0.810 173.896 174.700 0.010 0.000 1.208 161 T CA -0.949 60.941 62.100 -0.351 0.000 1.016 161 T CB 2.413 71.172 68.868 -0.183 0.000 1.192 161 T HN 0.589 nan 8.240 nan 0.000 0.491 162 K N 1.797 122.411 120.400 0.357 0.000 2.379 162 K HA 0.434 4.754 4.320 -0.000 0.000 0.284 162 K C -0.869 175.782 176.600 0.084 0.000 1.044 162 K CA -0.157 56.299 56.287 0.282 0.000 0.974 162 K CB 0.596 33.167 32.500 0.119 0.000 0.962 162 K HN 0.491 nan 8.250 nan 0.000 0.474 163 D N 4.197 124.630 120.400 0.056 0.000 2.966 163 D HA 0.302 4.942 4.640 -0.000 0.000 0.222 163 D C -0.697 175.612 176.300 0.016 0.000 1.292 163 D CA -0.488 53.524 54.000 0.020 0.000 0.907 163 D CB 1.199 42.003 40.800 0.007 0.000 1.621 163 D HN 0.638 nan 8.370 nan 0.000 0.557 169 G N 1.029 109.842 108.800 0.022 0.000 3.409 169 G HA2 0.606 4.566 3.960 -0.000 0.000 0.168 169 G HA3 0.606 4.566 3.960 -0.000 0.000 0.168 169 G C -0.864 174.066 174.900 0.050 0.000 1.403 169 G CA 0.347 45.466 45.100 0.033 0.000 1.195 169 G HN 0.738 nan 8.290 nan 0.000 0.751 170 V N 0.166 120.112 119.914 0.054 0.000 3.158 170 V HA 0.734 4.854 4.120 -0.000 0.000 0.315 170 V C -0.048 176.052 176.094 0.010 0.000 1.148 170 V CA -0.638 61.700 62.300 0.063 0.000 1.042 170 V CB 1.708 33.590 31.823 0.099 0.000 1.101 170 V HN 0.548 nan 8.190 nan 0.000 0.448 171 S N 0.518 116.205 115.700 -0.023 0.000 2.554 171 S HA 0.657 5.127 4.470 -0.000 0.000 0.278 171 S C -0.508 174.051 174.600 -0.069 0.000 1.242 171 S CA -0.398 57.775 58.200 -0.045 0.000 1.051 171 S CB 0.265 63.429 63.200 -0.059 0.000 0.986 171 S HN 0.522 nan 8.310 nan 0.000 0.502 172 I N 3.526 124.068 120.570 -0.046 0.000 2.926 172 I HA 0.230 4.400 4.170 -0.000 0.000 0.295 172 I C -0.481 175.622 176.117 -0.023 0.000 1.463 172 I CA -0.563 60.713 61.300 -0.041 0.000 0.892 172 I CB 0.880 38.868 38.000 -0.021 0.000 1.874 172 I HN 0.424 nan 8.210 nan 0.000 0.620 173 K N 3.261 123.642 120.400 -0.031 0.000 2.185 173 K HA 0.294 4.614 4.320 -0.000 0.000 0.271 173 K C 0.143 176.753 176.600 0.016 0.000 1.013 173 K CA -0.238 56.042 56.287 -0.012 0.000 0.943 173 K CB 0.830 33.317 32.500 -0.022 0.000 0.998 173 K HN 0.274 nan 8.250 nan 0.000 0.468 174 R N 4.871 125.387 120.500 0.027 0.000 2.347 174 R HA 0.104 4.444 4.340 -0.000 0.000 0.304 174 R C -0.251 176.093 176.300 0.072 0.000 1.072 174 R CA -0.564 55.569 56.100 0.055 0.000 0.980 174 R CB 0.302 30.627 30.300 0.041 0.000 0.986 174 R HN 0.596 nan 8.270 nan 0.000 0.448 175 L N 7.051 128.352 121.223 0.130 0.000 2.543 175 L HA 0.111 4.451 4.340 -0.000 0.000 0.285 175 L C -1.828 175.078 176.870 0.060 0.000 1.236 175 L CA -0.596 54.330 54.840 0.142 0.000 0.871 175 L CB 0.545 42.776 42.059 0.285 0.000 1.121 175 L HN 0.672 nan 8.230 nan 0.000 0.501 176 P HA 0.192 nan 4.420 nan 0.000 0.277 176 P C -1.081 176.164 177.300 -0.092 0.000 1.240 176 P CA -0.379 62.703 63.100 -0.030 0.000 0.798 176 P CB 0.886 32.566 31.700 -0.033 0.000 0.979 177 T N 1.253 115.772 114.554 -0.058 0.000 2.791 177 T HA 0.161 4.511 4.350 -0.000 0.000 0.288 177 T C 0.986 175.653 174.700 -0.056 0.000 0.999 177 T CA -0.410 61.641 62.100 -0.082 0.000 0.952 177 T CB 0.663 69.528 68.868 -0.006 0.000 0.938 177 T HN 0.445 nan 8.240 nan 0.000 0.444 178 E N 2.414 122.566 120.200 -0.081 0.000 2.485 178 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 178 E C 0.283 176.888 176.600 0.007 0.000 1.098 178 E CA -0.088 56.293 56.400 -0.032 0.000 0.878 178 E CB 0.004 29.683 29.700 -0.035 0.000 0.939 178 E HN 0.255 nan 8.360 nan 0.000 0.503 179 L N 2.124 123.352 121.223 0.009 0.000 2.297 179 L HA 0.239 4.579 4.340 -0.000 0.000 0.277 179 L C -0.968 175.915 176.870 0.021 0.000 1.040 179 L CA -0.588 54.270 54.840 0.031 0.000 0.867 179 L CB 1.353 43.431 42.059 0.032 0.000 1.244 179 L HN -0.031 nan 8.230 nan 0.000 0.433 180 Q N 4.857 124.674 119.800 0.028 0.000 2.509 180 Q HA 0.483 4.823 4.340 -0.000 0.000 0.236 180 Q C -0.908 175.093 176.000 0.001 0.000 1.073 180 Q CA 0.001 55.822 55.803 0.031 0.000 0.867 180 Q CB 0.359 29.110 28.738 0.022 0.000 1.181 180 Q HN 0.560 nan 8.270 nan 0.000 0.526 181 R N 2.916 123.390 120.500 -0.043 0.000 2.695 181 R HA 0.142 4.482 4.340 -0.000 0.000 0.288 181 R C 0.471 176.635 176.300 -0.227 0.000 1.344 181 R CA -0.193 55.803 56.100 -0.173 0.000 1.005 181 R CB 0.554 30.654 30.300 -0.333 0.000 1.233 181 R HN 0.626 nan 8.270 nan 0.000 0.442 182 K N 2.674 123.047 120.400 -0.045 0.000 2.144 182 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 182 K C 1.163 177.819 176.600 0.095 0.000 1.047 182 K CA 2.276 58.602 56.287 0.064 0.000 0.927 182 K CB -0.565 31.949 32.500 0.023 0.000 0.716 182 K HN 0.538 nan 8.250 nan 0.000 0.454 183 F N 1.181 121.124 119.950 -0.011 0.000 2.494 183 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 183 F C 1.431 177.095 175.800 -0.227 0.000 1.106 183 F CA 0.418 58.355 58.000 -0.104 0.000 1.452 183 F CB -0.508 38.332 39.000 -0.267 0.000 1.085 183 F HN -0.136 nan 8.300 nan 0.000 0.569 184 L N -0.865 119.902 121.223 -0.761 0.000 2.362 184 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 184 L C 1.288 177.766 176.870 -0.654 0.000 1.134 184 L CA 0.801 55.144 54.840 -0.828 0.000 0.807 184 L CB -0.697 40.678 42.059 -1.139 0.000 0.927 184 L HN 0.167 nan 8.230 nan 0.000 0.447 185 F N -1.315 118.515 119.950 -0.200 0.000 2.765 185 F HA 0.129 4.656 4.527 -0.000 0.000 0.302 185 F C 0.889 176.680 175.800 -0.016 0.000 1.111 185 F CA -0.308 57.627 58.000 -0.108 0.000 1.359 185 F CB -0.082 38.855 39.000 -0.105 0.000 1.097 185 F HN -0.057 nan 8.300 nan 0.000 0.577 186 D N 0.189 120.699 120.400 0.183 0.000 2.217 186 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 186 D C 0.653 177.071 176.300 0.197 0.000 1.054 186 D CA -0.209 53.907 54.000 0.192 0.000 0.838 186 D CB 1.389 42.328 40.800 0.230 0.000 1.162 186 D HN -0.077 nan 8.370 nan 0.000 0.472 187 D N 2.627 123.121 120.400 0.157 0.000 2.149 187 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 187 D C 2.110 178.502 176.300 0.155 0.000 0.990 187 D CA 0.836 54.922 54.000 0.142 0.000 0.839 187 D CB 0.042 40.911 40.800 0.116 0.000 0.948 187 D HN 0.237 nan 8.370 nan 0.000 0.460 188 V N 0.859 120.882 119.914 0.182 0.000 2.370 188 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 188 V C 2.158 178.388 176.094 0.225 0.000 1.068 188 V CA 1.577 63.995 62.300 0.197 0.000 1.061 188 V CB -0.668 31.291 31.823 0.226 0.000 0.656 188 V HN 0.181 nan 8.190 nan 0.000 0.455 189 Y N 0.424 120.798 120.300 0.123 0.000 2.109 189 Y HA -0.170 4.380 4.550 -0.000 0.000 0.281 189 Y C 2.279 178.156 175.900 -0.039 0.000 1.113 189 Y CA 1.746 59.831 58.100 -0.026 0.000 1.098 189 Y CB -0.700 37.709 38.460 -0.084 0.000 0.996 189 Y HN 0.165 nan 8.280 nan 0.000 0.485 190 L N 1.166 122.396 121.223 0.013 0.000 2.051 190 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 190 L C 2.028 178.709 176.870 -0.315 0.000 1.076 190 L CA 2.520 57.188 54.840 -0.287 0.000 0.758 190 L CB -1.364 40.678 42.059 -0.028 0.000 0.890 190 L HN 0.497 nan 8.230 nan 0.000 0.433 191 D N -0.537 119.804 120.400 -0.097 0.000 2.077 191 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 191 D C 2.120 178.382 176.300 -0.064 0.000 0.983 191 D CA 1.464 55.441 54.000 -0.039 0.000 0.841 191 D CB -0.003 40.836 40.800 0.065 0.000 0.992 191 D HN 0.335 nan 8.370 nan 0.000 0.450 192 K N 0.271 120.652 120.400 -0.032 0.000 2.059 192 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 192 K C 2.111 178.659 176.600 -0.088 0.000 1.050 192 K CA 1.362 57.639 56.287 -0.018 0.000 0.927 192 K CB -0.237 32.295 32.500 0.053 0.000 0.714 192 K HN 0.218 nan 8.250 nan 0.000 0.447 193 E N 0.389 120.434 120.200 -0.258 0.000 2.463 193 E HA -0.125 4.225 4.350 -0.000 0.000 0.201 193 E C 1.622 178.163 176.600 -0.098 0.000 1.045 193 E CA 0.330 56.551 56.400 -0.297 0.000 0.872 193 E CB 0.080 29.351 29.700 -0.714 0.000 0.797 193 E HN 0.315 nan 8.360 nan 0.000 0.538 194 I N 0.154 120.701 120.570 -0.038 0.000 2.429 194 I HA -0.152 4.018 4.170 -0.000 0.000 0.247 194 I C 1.908 178.090 176.117 0.108 0.000 1.099 194 I CA 0.617 62.037 61.300 0.201 0.000 1.422 194 I CB -0.081 38.001 38.000 0.136 0.000 1.112 194 I HN 0.068 nan 8.210 nan 0.000 0.430 195 E N 0.997 121.221 120.200 0.041 0.000 2.273 195 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 195 E C 1.720 178.339 176.600 0.033 0.000 1.002 195 E CA 0.829 57.247 56.400 0.030 0.000 0.828 195 E CB 0.038 29.753 29.700 0.026 0.000 0.747 195 E HN 0.252 nan 8.360 nan 0.000 0.491 196 K N 0.357 120.783 120.400 0.044 0.000 2.439 196 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 196 K C 0.501 177.118 176.600 0.028 0.000 1.041 196 K CA 0.374 56.684 56.287 0.039 0.000 0.970 196 K CB 0.258 32.785 32.500 0.045 0.000 0.773 196 K HN -0.011 nan 8.250 nan 0.000 0.479 197 V N 0.029 119.963 119.914 0.033 0.000 3.096 197 V HA 0.320 4.440 4.120 -0.000 0.000 0.319 197 V C 0.057 176.125 176.094 -0.042 0.000 1.103 197 V CA -0.874 61.408 62.300 -0.029 0.000 1.016 197 V CB 2.057 33.831 31.823 -0.082 0.000 1.090 197 V HN -0.114 nan 8.190 nan 0.000 0.449 198 T N 2.771 117.283 114.554 -0.069 0.000 2.809 198 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 198 T C -0.545 174.100 174.700 -0.092 0.000 0.992 198 T CA -0.044 62.022 62.100 -0.057 0.000 0.957 198 T CB 0.635 69.485 68.868 -0.029 0.000 0.942 198 T HN 0.379 nan 8.240 nan 0.000 0.439 199 I N 3.019 123.534 120.570 -0.091 0.000 2.460 199 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 199 I C 0.119 176.193 176.117 -0.071 0.000 0.989 199 I CA -0.670 60.566 61.300 -0.107 0.000 1.173 199 I CB 1.723 39.653 38.000 -0.117 0.000 1.338 199 I HN 0.572 nan 8.210 nan 0.000 0.456 200 E N 5.247 125.408 120.200 -0.065 0.000 2.321 200 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 200 E C -1.460 175.121 176.600 -0.031 0.000 0.902 200 E CA -0.849 55.525 56.400 -0.043 0.000 0.758 200 E CB 2.067 31.744 29.700 -0.039 0.000 1.213 200 E HN 0.691 nan 8.360 nan 0.000 0.426 201 A N 3.921 126.731 122.820 -0.017 0.000 2.498 201 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 201 A C 0.263 177.853 177.584 0.011 0.000 1.068 201 A CA -0.287 51.753 52.037 0.005 0.000 0.766 201 A CB 0.339 19.343 19.000 0.007 0.000 1.003 201 A HN 0.568 nan 8.150 nan 0.000 0.497 202 R N 0.894 121.412 120.500 0.031 0.000 2.649 202 R HA 0.171 4.511 4.340 -0.000 0.000 0.270 202 R C 0.369 176.680 176.300 0.018 0.000 1.105 202 R CA -0.229 55.883 56.100 0.021 0.000 1.193 202 R CB 0.190 30.507 30.300 0.028 0.000 1.120 202 R HN 0.724 nan 8.270 nan 0.000 0.561 203 K N 0.748 121.152 120.400 0.007 0.000 2.790 203 K HA 0.020 4.340 4.320 -0.000 0.000 0.229 203 K C 0.409 177.013 176.600 0.007 0.000 1.040 203 K CA 0.442 56.732 56.287 0.004 0.000 1.211 203 K CB 0.097 32.594 32.500 -0.005 0.000 1.002 203 K HN 0.564 nan 8.250 nan 0.000 0.479 204 S N -0.791 114.919 115.700 0.016 0.000 2.927 204 S HA 0.043 4.513 4.470 -0.000 0.000 0.246 204 S C -0.471 174.145 174.600 0.026 0.000 0.907 204 S CA -0.537 57.670 58.200 0.013 0.000 1.326 204 S CB -0.342 62.859 63.200 0.001 0.000 1.216 204 S HN 0.458 nan 8.310 nan 0.000 0.652 205 N N 0.102 118.834 118.700 0.053 0.000 3.514 205 N HA 0.313 5.053 4.740 -0.000 0.000 0.268 205 N C -3.131 172.460 175.510 0.134 0.000 1.391 205 N CA -0.453 52.661 53.050 0.106 0.000 0.821 205 N CB -0.186 38.378 38.487 0.128 0.000 1.563 205 N HN -0.079 nan 8.380 nan 0.000 0.426 206 P HA 0.171 nan 4.420 nan 0.000 0.257 206 P C -0.540 176.805 177.300 0.076 0.000 1.241 206 P CA 0.397 63.550 63.100 0.088 0.000 0.816 206 P CB 0.015 31.727 31.700 0.021 0.000 1.150 207 Y N 4.034 124.332 120.300 -0.003 0.000 2.729 207 Y HA 0.071 4.621 4.550 -0.000 0.000 0.331 207 Y C -1.318 174.574 175.900 -0.013 0.000 1.208 207 Y CA -2.345 55.753 58.100 -0.004 0.000 1.521 207 Y CB -0.789 37.673 38.460 0.004 0.000 1.233 207 Y HN 0.105 nan 8.280 nan 0.000 0.539 208 P HA 0.001 nan 4.420 nan 0.000 0.268 208 P C -0.964 176.341 177.300 0.009 0.000 1.205 208 P CA -0.046 63.059 63.100 0.007 0.000 0.771 208 P CB 1.016 32.693 31.700 -0.038 0.000 0.858 209 Q N 1.303 121.082 119.800 -0.035 0.000 2.377 209 Q HA 0.448 4.788 4.340 -0.000 0.000 0.279 209 Q C -0.807 175.112 176.000 -0.134 0.000 1.049 209 Q CA -0.884 54.880 55.803 -0.065 0.000 0.825 209 Q CB 1.598 30.327 28.738 -0.015 0.000 1.401 209 Q HN 0.293 nan 8.270 nan 0.000 0.404 210 I N 1.146 121.569 120.570 -0.245 0.000 2.587 210 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 210 I C 0.991 177.081 176.117 -0.045 0.000 1.134 210 I CA 0.868 61.997 61.300 -0.286 0.000 1.410 210 I CB 0.994 38.537 38.000 -0.762 0.000 1.392 210 I HN 0.648 nan 8.210 nan 0.000 0.545 211 S N 4.142 119.822 115.700 -0.032 0.000 2.384 211 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 211 S C 0.562 175.204 174.600 0.070 0.000 1.041 211 S CA 0.647 58.839 58.200 -0.013 0.000 0.948 211 S CB 0.224 63.402 63.200 -0.036 0.000 0.872 211 S HN 0.615 nan 8.310 nan 0.000 0.512 212 E N 0.961 121.224 120.200 0.104 0.000 2.263 212 E HA 0.448 4.798 4.350 -0.000 0.000 0.268 212 E C -1.693 174.969 176.600 0.104 0.000 0.884 212 E CA -0.171 56.329 56.400 0.168 0.000 0.766 212 E CB 1.846 31.581 29.700 0.058 0.000 1.196 212 E HN 0.188 nan 8.360 nan 0.000 0.416 213 S N 1.356 117.150 115.700 0.158 0.000 2.647 213 S HA 0.358 4.828 4.470 -0.000 0.000 0.300 213 S C -0.733 173.849 174.600 -0.031 0.000 1.129 213 S CA -0.642 57.492 58.200 -0.110 0.000 1.029 213 S CB 0.542 63.413 63.200 -0.549 0.000 1.007 213 S HN 0.323 nan 8.310 nan 0.000 0.484 214 S N 6.005 121.697 115.700 -0.014 0.000 3.170 214 S HA 0.468 4.938 4.470 -0.000 0.000 0.257 214 S C -0.460 174.129 174.600 -0.018 0.000 1.284 214 S CA -0.790 57.412 58.200 0.003 0.000 0.973 214 S CB -0.074 63.139 63.200 0.021 0.000 1.330 214 S HN 0.631 nan 8.310 nan 0.000 0.493 215 L N 4.154 125.329 121.223 -0.079 0.000 2.298 215 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 215 L C -0.538 176.242 176.870 -0.150 0.000 1.013 215 L CA -0.417 54.356 54.840 -0.112 0.000 0.824 215 L CB 1.211 43.117 42.059 -0.254 0.000 1.221 215 L HN 0.663 nan 8.230 nan 0.000 0.418 216 L N 2.243 123.463 121.223 -0.004 0.000 2.319 216 L HA 0.452 4.792 4.340 -0.000 0.000 0.267 216 L C 0.752 177.756 176.870 0.223 0.000 1.011 216 L CA -0.772 54.105 54.840 0.063 0.000 0.818 216 L CB 1.356 43.493 42.059 0.131 0.000 1.316 216 L HN 0.300 nan 8.230 nan 0.000 0.432 217 F N 0.201 120.329 119.950 0.297 0.000 2.186 217 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 217 F C 2.286 178.316 175.800 0.382 0.000 1.090 217 F CA 1.108 59.399 58.000 0.484 0.000 1.307 217 F CB -0.361 38.810 39.000 0.285 0.000 1.019 217 F HN 0.482 nan 8.300 nan 0.000 0.489 218 K N 0.382 121.029 120.400 0.412 0.000 2.097 218 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 218 K C 1.673 178.402 176.600 0.215 0.000 1.052 218 K CA 2.016 58.450 56.287 0.244 0.000 0.932 218 K CB -0.637 31.963 32.500 0.168 0.000 0.716 218 K HN 0.277 nan 8.250 nan 0.000 0.455 219 D N 0.431 120.964 120.400 0.222 0.000 2.192 219 D HA -0.249 4.391 4.640 -0.000 0.000 0.189 219 D C 1.876 178.272 176.300 0.159 0.000 1.007 219 D CA 1.861 55.978 54.000 0.195 0.000 0.859 219 D CB -0.258 40.663 40.800 0.200 0.000 0.936 219 D HN 0.335 nan 8.370 nan 0.000 0.447 220 A N 1.032 123.884 122.820 0.054 0.000 1.940 220 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 220 A C 2.506 179.979 177.584 -0.186 0.000 1.176 220 A CA 0.918 52.762 52.037 -0.322 0.000 0.631 220 A CB -0.815 17.723 19.000 -0.769 0.000 0.814 220 A HN 0.233 nan 8.150 nan 0.000 0.446 221 L N -0.176 121.052 121.223 0.009 0.000 2.030 221 L HA -0.356 3.984 4.340 -0.000 0.000 0.222 221 L C 2.251 179.205 176.870 0.140 0.000 1.082 221 L CA 2.038 56.926 54.840 0.080 0.000 0.785 221 L CB -1.019 41.098 42.059 0.097 0.000 0.895 221 L HN 0.419 nan 8.230 nan 0.000 0.439 222 D N -0.631 119.818 120.400 0.081 0.000 2.133 222 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 222 D C 1.859 178.050 176.300 -0.181 0.000 0.997 222 D CA 1.659 55.620 54.000 -0.066 0.000 0.840 222 D CB -0.366 40.307 40.800 -0.212 0.000 0.947 222 D HN 0.439 nan 8.370 nan 0.000 0.452 223 Y N 0.088 120.259 120.300 -0.215 0.000 2.619 223 Y HA 0.126 4.676 4.550 -0.000 0.000 0.308 223 Y C 1.253 177.078 175.900 -0.125 0.000 1.192 223 Y CA 0.203 58.166 58.100 -0.229 0.000 1.319 223 Y CB -0.619 37.517 38.460 -0.540 0.000 1.030 223 Y HN -0.083 nan 8.280 nan 0.000 0.517 224 M N -0.749 118.872 119.600 0.035 0.000 2.821 224 M HA 0.370 4.850 4.480 -0.000 0.000 0.304 224 M C -0.492 175.827 176.300 0.033 0.000 1.233 224 M CA -0.833 54.510 55.300 0.072 0.000 0.851 224 M CB 2.064 34.721 32.600 0.096 0.000 1.723 224 M HN -0.087 nan 8.290 nan 0.000 0.493 225 E N 0.549 120.755 120.200 0.010 0.000 2.191 225 E HA 0.246 4.596 4.350 -0.000 0.000 0.278 225 E C -0.355 176.118 176.600 -0.211 0.000 0.972 225 E CA -0.499 55.846 56.400 -0.092 0.000 0.804 225 E CB 1.574 31.245 29.700 -0.049 0.000 1.110 225 E HN 0.488 nan 8.360 nan 0.000 0.394 226 K N 0.838 120.961 120.400 -0.460 0.000 2.589 226 K HA -0.089 4.231 4.320 -0.000 0.000 0.195 226 K C 1.108 177.559 176.600 -0.248 0.000 1.040 226 K CA 0.879 56.718 56.287 -0.746 0.000 0.950 226 K CB -0.072 32.036 32.500 -0.652 0.000 0.781 226 K HN 0.391 nan 8.250 nan 0.000 0.486 227 T N 0.462 114.958 114.554 -0.096 0.000 2.983 227 T HA -0.049 4.301 4.350 -0.000 0.000 0.250 227 T C 0.966 175.707 174.700 0.068 0.000 1.037 227 T CA 0.322 62.419 62.100 -0.005 0.000 1.142 227 T CB 0.107 68.967 68.868 -0.013 0.000 0.876 227 T HN 0.348 nan 8.240 nan 0.000 0.455 228 S N 2.324 118.078 115.700 0.089 0.000 2.568 228 S HA 0.072 4.542 4.470 -0.000 0.000 0.282 228 S C 1.668 176.379 174.600 0.185 0.000 1.338 228 S CA -0.018 58.255 58.200 0.123 0.000 1.045 228 S CB 0.891 64.161 63.200 0.117 0.000 0.873 228 S HN 0.430 nan 8.310 nan 0.000 0.516 229 S N 1.002 116.798 115.700 0.161 0.000 2.440 229 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 229 S C 0.935 175.668 174.600 0.220 0.000 1.010 229 S CA 1.427 59.738 58.200 0.185 0.000 0.972 229 S CB -0.814 62.471 63.200 0.142 0.000 0.774 229 S HN 0.816 nan 8.310 nan 0.000 0.501 230 D N 0.804 121.340 120.400 0.228 0.000 2.095 230 D HA -0.143 4.497 4.640 -0.000 0.000 0.192 230 D C 1.604 178.138 176.300 0.390 0.000 0.990 230 D CA 1.655 55.839 54.000 0.306 0.000 0.836 230 D CB -0.455 40.483 40.800 0.229 0.000 0.979 230 D HN 0.427 nan 8.370 nan 0.000 0.447 231 Y N 1.515 121.931 120.300 0.192 0.000 2.173 231 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 231 Y C 1.800 177.851 175.900 0.252 0.000 1.192 231 Y CA 1.587 59.802 58.100 0.192 0.000 1.176 231 Y CB -0.265 38.275 38.460 0.134 0.000 0.969 231 Y HN 0.008 nan 8.280 nan 0.000 0.519 232 N N 0.162 119.072 118.700 0.349 0.000 2.048 232 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 232 N C 1.925 177.500 175.510 0.110 0.000 1.061 232 N CA 1.445 54.690 53.050 0.326 0.000 0.849 232 N CB -1.193 37.562 38.487 0.447 0.000 1.044 232 N HN 0.405 nan 8.380 nan 0.000 0.429 233 L N 0.016 121.298 121.223 0.098 0.000 2.085 233 L HA -0.217 4.123 4.340 -0.000 0.000 0.218 233 L C 1.950 178.677 176.870 -0.238 0.000 1.080 233 L CA 1.783 56.537 54.840 -0.144 0.000 0.776 233 L CB -0.466 41.414 42.059 -0.298 0.000 0.891 233 L HN 0.286 nan 8.230 nan 0.000 0.437 234 W N -0.465 120.767 121.300 -0.113 0.000 2.452 234 W HA -0.092 4.568 4.660 -0.000 0.000 0.313 234 W C 2.728 179.128 176.519 -0.199 0.000 1.176 234 W CA 1.310 58.645 57.345 -0.016 0.000 1.350 234 W CB -0.675 28.822 29.460 0.062 0.000 1.148 234 W HN -0.040 nan 8.180 nan 0.000 0.498 235 K N 0.680 121.001 120.400 -0.132 0.000 2.281 235 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 235 K C 1.831 178.157 176.600 -0.457 0.000 1.046 235 K CA 1.267 57.355 56.287 -0.332 0.000 0.938 235 K CB -0.630 31.561 32.500 -0.515 0.000 0.737 235 K HN 0.119 nan 8.250 nan 0.000 0.458 236 L N -0.064 120.811 121.223 -0.580 0.000 2.044 236 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 236 L C 1.779 178.272 176.870 -0.628 0.000 1.075 236 L CA 1.910 56.241 54.840 -0.849 0.000 0.747 236 L CB -0.782 40.773 42.059 -0.840 0.000 0.903 236 L HN 0.162 nan 8.230 nan 0.000 0.435 237 S N -0.932 114.445 115.700 -0.538 0.000 2.383 237 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 237 S C 2.039 176.381 174.600 -0.429 0.000 1.026 237 S CA 1.294 59.155 58.200 -0.564 0.000 0.981 237 S CB -0.740 61.624 63.200 -1.392 0.000 0.818 237 S HN 0.657 nan 8.310 nan 0.000 0.472 238 S N 0.726 116.241 115.700 -0.309 0.000 2.488 238 S HA -0.022 4.448 4.470 -0.000 0.000 0.246 238 S C 1.414 175.949 174.600 -0.109 0.000 0.992 238 S CA 0.775 58.950 58.200 -0.042 0.000 0.963 238 S CB -0.455 62.756 63.200 0.018 0.000 0.754 238 S HN 0.522 nan 8.310 nan 0.000 0.519 239 I N -0.398 120.012 120.570 -0.266 0.000 3.136 239 I HA 0.091 4.261 4.170 -0.000 0.000 0.262 239 I C 2.055 177.932 176.117 -0.400 0.000 1.132 239 I CA 0.223 61.346 61.300 -0.294 0.000 1.450 239 I CB -0.252 37.523 38.000 -0.375 0.000 1.315 239 I HN 0.207 nan 8.210 nan 0.000 0.460 240 L N 0.208 121.043 121.223 -0.646 0.000 2.083 240 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 240 L C 2.113 178.428 176.870 -0.924 0.000 1.083 240 L CA 1.924 56.090 54.840 -1.124 0.000 0.752 240 L CB -0.358 40.751 42.059 -1.583 0.000 0.899 240 L HN 0.239 nan 8.230 nan 0.000 0.433 241 F N -2.188 117.627 119.950 -0.226 0.000 2.592 241 F HA 0.155 4.682 4.527 -0.000 0.000 0.280 241 F C 0.970 176.794 175.800 0.041 0.000 1.083 241 F CA -0.905 57.084 58.000 -0.017 0.000 1.365 241 F CB -0.121 38.898 39.000 0.032 0.000 1.100 241 F HN -0.159 nan 8.300 nan 0.000 0.633 242 D N 3.879 124.410 120.400 0.219 0.000 2.449 242 D HA 0.032 4.672 4.640 -0.000 0.000 0.236 242 D C -2.050 174.313 176.300 0.105 0.000 1.149 242 D CA -0.715 53.396 54.000 0.185 0.000 0.878 242 D CB 0.150 41.053 40.800 0.172 0.000 1.198 242 D HN 0.010 nan 8.370 nan 0.000 0.446 243 P HA -0.045 nan 4.420 nan 0.000 0.267 243 P C -0.258 177.079 177.300 0.062 0.000 1.200 243 P CA -0.269 62.876 63.100 0.075 0.000 0.772 243 P CB 0.449 32.193 31.700 0.072 0.000 0.855 244 V N 0.552 120.503 119.914 0.061 0.000 2.326 244 V HA 0.137 4.257 4.120 -0.000 0.000 0.249 244 V C 0.835 176.982 176.094 0.088 0.000 1.114 244 V CA -0.643 61.698 62.300 0.068 0.000 1.028 244 V CB -1.187 30.677 31.823 0.069 0.000 1.170 244 V HN 0.586 nan 8.190 nan 0.000 0.494 245 S N 4.516 120.259 115.700 0.072 0.000 2.429 245 S HA 0.335 4.805 4.470 -0.000 0.000 0.292 245 S C -0.607 174.038 174.600 0.074 0.000 1.183 245 S CA -0.392 57.844 58.200 0.060 0.000 1.088 245 S CB -0.167 63.046 63.200 0.021 0.000 1.018 245 S HN 0.735 nan 8.310 nan 0.000 0.511 246 Y N 5.467 125.773 120.300 0.010 0.000 2.310 246 Y HA 0.436 4.986 4.550 -0.000 0.000 0.326 246 Y C -1.085 174.800 175.900 -0.025 0.000 1.151 246 Y CA -2.010 56.100 58.100 0.017 0.000 1.195 246 Y CB 1.066 39.550 38.460 0.039 0.000 1.210 246 Y HN 0.519 nan 8.280 nan 0.000 0.483 247 P HA -0.013 nan 4.420 nan 0.000 0.224 247 P C -1.038 175.734 177.300 -0.879 0.000 1.157 247 P CA 1.116 63.707 63.100 -0.848 0.000 0.799 247 P CB 0.699 31.875 31.700 -0.874 0.000 0.809 248 Y N -0.268 119.768 120.300 -0.439 0.000 2.562 248 Y HA 0.398 4.948 4.550 -0.000 0.000 0.343 248 Y C 0.752 176.828 175.900 0.294 0.000 1.025 248 Y CA -1.253 56.874 58.100 0.045 0.000 1.082 248 Y CB 1.405 39.926 38.460 0.101 0.000 1.264 248 Y HN -0.394 nan 8.280 nan 0.000 0.478 249 K N 1.801 122.394 120.400 0.322 0.000 2.315 249 K HA 0.235 4.555 4.320 -0.000 0.000 0.291 249 K C -0.751 175.982 176.600 0.221 0.000 1.074 249 K CA -0.001 56.419 56.287 0.222 0.000 0.936 249 K CB 0.112 32.693 32.500 0.136 0.000 1.049 249 K HN 0.572 nan 8.250 nan 0.000 0.471 250 T N 1.902 116.564 114.554 0.181 0.000 2.767 250 T HA 0.015 4.365 4.350 -0.000 0.000 0.288 250 T C 0.757 175.471 174.700 0.024 0.000 0.963 250 T CA -0.558 61.586 62.100 0.074 0.000 1.019 250 T CB 1.106 69.924 68.868 -0.082 0.000 0.923 250 T HN 0.484 nan 8.240 nan 0.000 0.468 251 D N 2.466 122.877 120.400 0.018 0.000 2.352 251 D HA -0.046 4.594 4.640 -0.000 0.000 0.232 251 D C 0.115 176.409 176.300 -0.011 0.000 1.055 251 D CA 0.262 54.266 54.000 0.007 0.000 0.891 251 D CB 0.226 41.032 40.800 0.011 0.000 0.897 251 D HN 0.359 nan 8.370 nan 0.000 0.529 252 N N 0.678 119.361 118.700 -0.029 0.000 2.549 252 N HA 0.052 4.792 4.740 -0.000 0.000 0.281 252 N C 0.166 175.646 175.510 -0.050 0.000 1.084 252 N CA -0.479 52.550 53.050 -0.036 0.000 0.862 252 N CB 1.473 39.938 38.487 -0.037 0.000 1.333 252 N HN -0.281 nan 8.380 nan 0.000 0.523 253 D N 1.852 122.230 120.400 -0.038 0.000 2.228 253 D HA -0.187 4.453 4.640 -0.000 0.000 0.203 253 D C 0.934 177.208 176.300 -0.043 0.000 0.988 253 D CA 1.373 55.349 54.000 -0.039 0.000 0.864 253 D CB 0.363 41.149 40.800 -0.025 0.000 0.928 253 D HN 0.699 nan 8.370 nan 0.000 0.469 254 Q N -0.102 119.674 119.800 -0.041 0.000 2.245 254 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 254 Q C 2.280 178.249 176.000 -0.050 0.000 0.955 254 Q CA 0.333 56.113 55.803 -0.040 0.000 0.870 254 Q CB 0.372 29.089 28.738 -0.035 0.000 0.945 254 Q HN 0.141 nan 8.270 nan 0.000 0.461 255 V N 1.104 120.980 119.914 -0.063 0.000 2.255 255 V HA -0.244 3.876 4.120 -0.000 0.000 0.243 255 V C 2.223 178.246 176.094 -0.118 0.000 1.038 255 V CA 1.775 64.026 62.300 -0.082 0.000 1.008 255 V CB -0.432 31.338 31.823 -0.088 0.000 0.645 255 V HN 0.293 nan 8.190 nan 0.000 0.449 256 K N -0.760 119.548 120.400 -0.154 0.000 2.218 256 K HA -0.227 4.093 4.320 -0.000 0.000 0.205 256 K C 2.089 178.620 176.600 -0.116 0.000 1.046 256 K CA 1.595 57.756 56.287 -0.210 0.000 0.933 256 K CB -0.098 32.287 32.500 -0.191 0.000 0.728 256 K HN 0.248 nan 8.250 nan 0.000 0.454 257 M N -0.353 119.205 119.600 -0.071 0.000 2.349 257 M HA -0.003 4.477 4.480 -0.000 0.000 0.266 257 M C 2.023 178.308 176.300 -0.025 0.000 1.076 257 M CA 0.988 56.266 55.300 -0.036 0.000 1.126 257 M CB -0.281 32.304 32.600 -0.026 0.000 1.392 257 M HN 0.248 nan 8.290 nan 0.000 0.440 258 A N -0.778 122.019 122.820 -0.037 0.000 2.132 258 A HA 0.114 4.434 4.320 -0.000 0.000 0.213 258 A C 2.144 179.718 177.584 -0.016 0.000 1.154 258 A CA 0.349 52.373 52.037 -0.023 0.000 0.753 258 A CB -0.302 18.678 19.000 -0.034 0.000 0.826 258 A HN 0.396 nan 8.150 nan 0.000 0.469 259 L N -0.558 120.642 121.223 -0.037 0.000 2.102 259 L HA -0.030 4.311 4.340 -0.000 0.000 0.202 259 L C 2.310 179.200 176.870 0.034 0.000 1.076 259 L CA 0.817 55.648 54.840 -0.014 0.000 0.761 259 L CB -0.376 41.634 42.059 -0.083 0.000 0.921 259 L HN 0.370 nan 8.230 nan 0.000 0.444 260 L N 0.012 121.250 121.223 0.026 0.000 2.141 260 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 260 L C 2.568 179.471 176.870 0.055 0.000 1.094 260 L CA 1.017 55.892 54.840 0.058 0.000 0.763 260 L CB -0.714 41.374 42.059 0.048 0.000 0.908 260 L HN 0.260 nan 8.230 nan 0.000 0.437 261 K N 1.500 121.926 120.400 0.043 0.000 2.152 261 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 261 K C 2.047 178.702 176.600 0.091 0.000 1.048 261 K CA 1.829 58.152 56.287 0.060 0.000 0.933 261 K CB -0.100 32.430 32.500 0.050 0.000 0.721 261 K HN 0.165 nan 8.250 nan 0.000 0.447 262 K N 0.094 120.541 120.400 0.078 0.000 2.276 262 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 262 K C 1.992 178.656 176.600 0.107 0.000 1.052 262 K CA 0.600 56.943 56.287 0.093 0.000 0.984 262 K CB 0.049 32.566 32.500 0.028 0.000 0.836 262 K HN 0.304 nan 8.250 nan 0.000 0.490 263 E N 0.708 120.962 120.200 0.090 0.000 2.160 263 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 263 E C 1.975 178.619 176.600 0.073 0.000 0.991 263 E CA 1.002 57.455 56.400 0.089 0.000 0.810 263 E CB 0.137 29.900 29.700 0.104 0.000 0.742 263 E HN 0.184 nan 8.360 nan 0.000 0.466 264 R N -0.578 119.961 120.500 0.065 0.000 2.093 264 R HA -0.126 4.214 4.340 -0.000 0.000 0.224 264 R C 2.608 178.925 176.300 0.028 0.000 1.101 264 R CA 1.070 57.180 56.100 0.015 0.000 0.979 264 R CB -0.249 30.046 30.300 -0.009 0.000 0.877 264 R HN 0.292 nan 8.270 nan 0.000 0.441 265 H N 0.352 119.417 119.070 -0.009 0.000 2.290 265 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 265 H C 1.914 177.239 175.328 -0.005 0.000 1.087 265 H CA 2.159 58.203 56.048 -0.006 0.000 1.291 265 H CB -0.345 29.422 29.762 0.009 0.000 1.369 265 H HN 0.299 nan 8.280 nan 0.000 0.492 266 C N 1.390 120.834 119.300 0.240 0.000 2.418 266 C HA -0.094 4.366 4.460 -0.000 0.000 0.280 266 C C 2.948 177.997 174.990 0.097 0.000 1.223 266 C CA 0.600 59.715 59.018 0.162 0.000 1.736 266 C CB -0.856 26.945 27.740 0.101 0.000 2.056 266 C HN 0.572 nan 8.230 nan 0.000 0.459 267 R N 0.363 120.902 120.500 0.064 0.000 2.178 267 R HA -0.222 4.118 4.340 -0.000 0.000 0.257 267 R C 1.986 178.312 176.300 0.043 0.000 1.163 267 R CA 1.647 57.771 56.100 0.040 0.000 0.981 267 R CB -1.096 29.203 30.300 -0.002 0.000 0.878 267 R HN 0.618 nan 8.270 nan 0.000 0.454 268 L N 0.256 121.478 121.223 -0.001 0.000 2.044 268 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 268 L C 2.166 179.119 176.870 0.140 0.000 1.075 268 L CA 1.868 56.715 54.840 0.011 0.000 0.747 268 L CB -0.412 41.572 42.059 -0.124 0.000 0.903 268 L HN 0.155 nan 8.230 nan 0.000 0.435 269 T N -2.098 112.494 114.554 0.063 0.000 2.737 269 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 269 T C 1.923 176.664 174.700 0.068 0.000 1.038 269 T CA 1.384 63.513 62.100 0.049 0.000 1.144 269 T CB -0.673 68.214 68.868 0.032 0.000 0.866 269 T HN 0.305 nan 8.240 nan 0.000 0.434 270 S N 0.413 116.164 115.700 0.085 0.000 2.441 270 S HA -0.140 4.330 4.470 -0.000 0.000 0.242 270 S C 1.428 176.101 174.600 0.121 0.000 1.018 270 S CA 1.306 59.553 58.200 0.078 0.000 0.988 270 S CB -0.428 62.822 63.200 0.083 0.000 0.778 270 S HN 0.727 nan 8.310 nan 0.000 0.498 271 W N 1.820 123.103 121.300 -0.028 0.000 2.539 271 W HA 0.176 4.836 4.660 0.000 0.000 0.299 271 W C 1.573 178.070 176.519 -0.036 0.000 1.165 271 W CA 0.406 57.739 57.345 -0.019 0.000 1.400 271 W CB -0.470 28.980 29.460 -0.017 0.000 1.123 271 W HN 0.135 nan 8.180 nan 0.000 0.533 272 I N 0.980 121.506 120.570 -0.073 0.000 2.423 272 I HA -0.301 3.869 4.170 -0.000 0.000 0.254 272 I C 1.950 177.850 176.117 -0.361 0.000 1.151 272 I CA 1.167 62.227 61.300 -0.399 0.000 1.421 272 I CB -1.013 36.884 38.000 -0.171 0.000 1.079 272 I HN -0.139 nan 8.210 nan 0.000 0.431 273 V N 0.036 119.822 119.914 -0.214 0.000 2.594 273 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 273 V C 2.172 178.137 176.094 -0.215 0.000 1.069 273 V CA 1.837 64.023 62.300 -0.190 0.000 1.082 273 V CB -0.489 31.265 31.823 -0.116 0.000 0.680 273 V HN 0.369 nan 8.190 nan 0.000 0.469 274 S N -0.995 114.558 115.700 -0.246 0.000 2.593 274 S HA 0.026 4.496 4.470 -0.000 0.000 0.217 274 S C 1.738 176.147 174.600 -0.319 0.000 0.966 274 S CA 0.275 58.338 58.200 -0.227 0.000 0.914 274 S CB 0.053 63.167 63.200 -0.143 0.000 0.776 274 S HN 0.551 nan 8.310 nan 0.000 0.523 275 Q N 0.270 119.798 119.800 -0.454 0.000 2.471 275 Q HA 0.331 4.671 4.340 -0.000 0.000 0.241 275 Q C 1.555 177.352 176.000 -0.338 0.000 0.886 275 Q CA 0.502 56.028 55.803 -0.462 0.000 0.953 275 Q CB 0.065 28.354 28.738 -0.749 0.000 1.108 275 Q HN 0.504 nan 8.270 nan 0.000 0.575 276 I N 0.885 121.255 120.570 -0.334 0.000 3.684 276 I HA 0.007 4.177 4.170 -0.000 0.000 0.304 276 I C 1.890 177.887 176.117 -0.200 0.000 1.278 276 I CA 0.309 61.452 61.300 -0.262 0.000 1.272 276 I CB -0.343 37.490 38.000 -0.277 0.000 1.029 276 I HN 0.104 nan 8.210 nan 0.000 0.458 277 G N 3.420 112.102 108.800 -0.197 0.000 2.777 277 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 277 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 277 G C -0.197 174.628 174.900 -0.124 0.000 1.295 277 G CA 1.181 46.187 45.100 -0.157 0.000 0.800 277 G HN 0.270 nan 8.290 nan 0.000 0.637 278 P HA -0.127 nan 4.420 nan 0.000 0.215 278 P C 1.515 178.776 177.300 -0.066 0.000 1.153 278 P CA 1.805 64.861 63.100 -0.074 0.000 0.853 278 P CB -0.161 31.501 31.700 -0.062 0.000 0.788 279 E N -0.404 119.750 120.200 -0.077 0.000 2.114 279 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 279 E C 1.932 178.519 176.600 -0.023 0.000 1.008 279 E CA 1.334 57.702 56.400 -0.053 0.000 0.810 279 E CB -0.190 29.464 29.700 -0.077 0.000 0.739 279 E HN 0.258 nan 8.360 nan 0.000 0.456 280 I N -0.876 119.662 120.570 -0.053 0.000 3.194 280 I HA -0.057 4.113 4.170 -0.000 0.000 0.271 280 I C 2.260 178.345 176.117 -0.054 0.000 1.150 280 I CA 0.081 61.361 61.300 -0.034 0.000 1.440 280 I CB -0.281 37.663 38.000 -0.093 0.000 1.276 280 I HN 0.059 nan 8.210 nan 0.000 0.457 281 E N 1.231 121.371 120.200 -0.101 0.000 2.169 281 E HA -0.319 4.031 4.350 -0.000 0.000 0.202 281 E C 2.044 178.621 176.600 -0.038 0.000 1.016 281 E CA 1.855 58.194 56.400 -0.102 0.000 0.817 281 E CB 0.056 29.694 29.700 -0.104 0.000 0.736 281 E HN 0.347 nan 8.360 nan 0.000 0.462 282 E N 0.889 121.074 120.200 -0.025 0.000 2.170 282 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 282 E C 1.768 178.377 176.600 0.015 0.000 0.981 282 E CA 0.775 57.172 56.400 -0.004 0.000 0.830 282 E CB -0.024 29.670 29.700 -0.011 0.000 0.775 282 E HN 0.076 nan 8.360 nan 0.000 0.470 283 K N 0.519 120.933 120.400 0.023 0.000 2.515 283 K HA -0.012 4.308 4.320 -0.000 0.000 0.196 283 K C 1.871 178.511 176.600 0.067 0.000 1.038 283 K CA 0.463 56.777 56.287 0.045 0.000 0.967 283 K CB 0.003 32.548 32.500 0.076 0.000 0.780 283 K HN 0.191 nan 8.250 nan 0.000 0.483 284 I N 0.155 120.768 120.570 0.071 0.000 3.228 284 I HA -0.073 4.097 4.170 -0.000 0.000 0.279 284 I C 1.535 177.704 176.117 0.087 0.000 1.221 284 I CA 0.202 61.569 61.300 0.111 0.000 1.458 284 I CB 0.097 38.203 38.000 0.177 0.000 1.105 284 I HN 0.058 nan 8.210 nan 0.000 0.445 285 R N 0.770 121.305 120.500 0.059 0.000 2.328 285 R HA -0.061 4.279 4.340 -0.000 0.000 0.207 285 R C 0.998 177.320 176.300 0.037 0.000 1.056 285 R CA 0.649 56.775 56.100 0.044 0.000 1.016 285 R CB -0.467 29.851 30.300 0.029 0.000 0.872 285 R HN 0.276 nan 8.270 nan 0.000 0.471 286 N N 0.729 119.454 118.700 0.041 0.000 2.383 286 N HA -0.044 4.696 4.740 -0.000 0.000 0.192 286 N C -0.359 175.173 175.510 0.036 0.000 1.141 286 N CA 0.155 53.225 53.050 0.033 0.000 0.851 286 N CB 0.302 38.807 38.487 0.029 0.000 0.976 286 N HN 0.155 nan 8.380 nan 0.000 0.465 287 S N -0.360 115.366 115.700 0.043 0.000 2.784 287 S HA -0.006 4.464 4.470 -0.000 0.000 0.322 287 S C 1.185 175.803 174.600 0.030 0.000 1.234 287 S CA 0.302 58.526 58.200 0.041 0.000 1.064 287 S CB 0.504 63.726 63.200 0.037 0.000 0.787 287 S HN 0.338 nan 8.310 nan 0.000 0.506 288 S N 1.970 117.689 115.700 0.031 0.000 3.171 288 S HA 0.232 4.702 4.470 -0.000 0.000 0.258 288 S C 0.291 174.907 174.600 0.026 0.000 1.083 288 S CA -0.287 57.928 58.200 0.025 0.000 0.801 288 S CB -0.347 62.867 63.200 0.024 0.000 0.831 288 S HN 0.655 nan 8.310 nan 0.000 0.462 289 N N 2.365 121.085 118.700 0.034 0.000 2.678 289 N HA 0.344 5.084 4.740 -0.000 0.000 0.231 289 N C 0.402 175.934 175.510 0.037 0.000 1.038 289 N CA -0.071 53.001 53.050 0.036 0.000 0.932 289 N CB 0.749 39.262 38.487 0.043 0.000 1.176 289 N HN 0.435 nan 8.380 nan 0.000 0.511 290 E N 2.002 122.215 120.200 0.022 0.000 2.169 290 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 290 E C 1.273 177.880 176.600 0.012 0.000 1.016 290 E CA 1.276 57.679 56.400 0.005 0.000 0.817 290 E CB 0.048 29.742 29.700 -0.009 0.000 0.736 290 E HN 0.671 nan 8.360 nan 0.000 0.462 291 I N 0.904 121.491 120.570 0.028 0.000 2.286 291 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 291 I C 2.630 178.788 176.117 0.068 0.000 1.115 291 I CA 1.170 62.491 61.300 0.035 0.000 1.392 291 I CB -0.241 37.784 38.000 0.042 0.000 1.065 291 I HN 0.138 nan 8.210 nan 0.000 0.418 292 E N 0.687 120.938 120.200 0.086 0.000 2.107 292 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 292 E C 2.198 178.910 176.600 0.186 0.000 0.982 292 E CA 0.865 57.357 56.400 0.153 0.000 0.809 292 E CB 0.089 29.868 29.700 0.132 0.000 0.756 292 E HN 0.519 nan 8.360 nan 0.000 0.459 293 Q N 0.358 120.226 119.800 0.114 0.000 2.096 293 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 293 Q C 2.350 178.415 176.000 0.108 0.000 0.982 293 Q CA 1.571 57.437 55.803 0.106 0.000 0.850 293 Q CB -0.125 28.622 28.738 0.015 0.000 0.901 293 Q HN 0.416 nan 8.270 nan 0.000 0.422 294 I N 0.182 120.778 120.570 0.043 0.000 2.069 294 I HA -0.310 3.860 4.170 -0.000 0.000 0.237 294 I C 2.268 178.468 176.117 0.138 0.000 1.053 294 I CA 1.369 62.688 61.300 0.032 0.000 1.311 294 I CB -0.538 37.460 38.000 -0.004 0.000 1.030 294 I HN 0.197 nan 8.210 nan 0.000 0.398 295 F N 1.735 121.686 119.950 0.001 0.000 2.184 295 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 295 F C 2.155 177.975 175.800 0.032 0.000 1.076 295 F CA 1.611 59.606 58.000 -0.008 0.000 1.295 295 F CB -0.352 38.641 39.000 -0.012 0.000 1.026 295 F HN -0.037 nan 8.300 nan 0.000 0.494 296 L N -1.690 119.520 121.223 -0.022 0.000 2.240 296 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 296 L C 1.989 178.829 176.870 -0.051 0.000 1.106 296 L CA 0.750 55.525 54.840 -0.108 0.000 0.793 296 L CB -0.761 41.357 42.059 0.099 0.000 0.927 296 L HN 0.112 nan 8.230 nan 0.000 0.446 297 Y N -0.073 120.160 120.300 -0.112 0.000 2.395 297 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 297 Y C 2.292 178.135 175.900 -0.095 0.000 1.123 297 Y CA 0.774 58.823 58.100 -0.085 0.000 1.227 297 Y CB -0.045 38.387 38.460 -0.047 0.000 1.012 297 Y HN 0.048 nan 8.280 nan 0.000 0.552 298 L N -1.201 120.031 121.223 0.016 0.000 2.072 298 L HA -0.212 4.128 4.340 -0.000 0.000 0.205 298 L C 2.221 179.073 176.870 -0.030 0.000 1.079 298 L CA 0.907 55.745 54.840 -0.003 0.000 0.752 298 L CB -0.554 41.472 42.059 -0.055 0.000 0.906 298 L HN 0.211 nan 8.230 nan 0.000 0.436 299 L N -0.216 120.867 121.223 -0.233 0.000 2.129 299 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 299 L C 1.936 178.682 176.870 -0.208 0.000 1.087 299 L CA 1.112 55.779 54.840 -0.289 0.000 0.757 299 L CB -0.093 41.652 42.059 -0.523 0.000 0.896 299 L HN 0.308 nan 8.230 nan 0.000 0.434 300 L N -0.848 120.260 121.223 -0.192 0.000 2.629 300 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 300 L C 0.564 177.362 176.870 -0.120 0.000 1.151 300 L CA -0.192 54.535 54.840 -0.188 0.000 0.924 300 L CB -0.594 41.313 42.059 -0.253 0.000 1.137 300 L HN 0.329 nan 8.230 nan 0.000 0.457 301 N N 1.780 120.447 118.700 -0.055 0.000 2.716 301 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 301 N C 0.015 175.525 175.510 -0.001 0.000 1.033 301 N CA 0.618 53.670 53.050 0.003 0.000 0.727 301 N CB -0.931 37.529 38.487 -0.044 0.000 0.950 301 N HN 0.348 nan 8.380 nan 0.000 0.541 302 D N -0.048 120.353 120.400 0.001 0.000 2.863 302 D HA 0.228 4.868 4.640 -0.000 0.000 0.323 302 D C 1.218 177.569 176.300 0.085 0.000 1.286 302 D CA -0.397 53.614 54.000 0.019 0.000 0.921 302 D CB 0.073 40.847 40.800 -0.044 0.000 1.024 302 D HN 0.061 nan 8.370 nan 0.000 0.505 303 V N 1.121 121.073 119.914 0.063 0.000 2.380 303 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 303 V C 2.417 178.535 176.094 0.039 0.000 1.063 303 V CA 1.429 63.759 62.300 0.050 0.000 1.055 303 V CB -0.055 31.790 31.823 0.037 0.000 0.657 303 V HN 0.363 nan 8.190 nan 0.000 0.455 304 V N -0.442 119.498 119.914 0.043 0.000 2.307 304 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 304 V C 2.394 178.515 176.094 0.045 0.000 1.045 304 V CA 2.080 64.399 62.300 0.032 0.000 1.024 304 V CB -0.733 31.108 31.823 0.029 0.000 0.651 304 V HN 0.456 nan 8.190 nan 0.000 0.449 305 R N -0.210 120.357 120.500 0.112 0.000 2.275 305 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 305 R C 2.124 178.426 176.300 0.004 0.000 0.989 305 R CA 0.887 57.062 56.100 0.124 0.000 1.016 305 R CB -0.236 30.272 30.300 0.347 0.000 0.918 305 R HN 0.526 nan 8.270 nan 0.000 0.473 306 A N -0.311 122.558 122.820 0.082 0.000 2.123 306 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 306 A C 1.993 179.537 177.584 -0.067 0.000 1.152 306 A CA 0.875 52.904 52.037 -0.013 0.000 0.728 306 A CB 0.081 19.136 19.000 0.092 0.000 0.814 306 A HN 0.160 nan 8.150 nan 0.000 0.464 307 S N -0.812 114.860 115.700 -0.047 0.000 2.427 307 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 307 S C 1.925 176.487 174.600 -0.063 0.000 1.047 307 S CA 0.778 58.942 58.200 -0.060 0.000 0.953 307 S CB -0.183 62.987 63.200 -0.049 0.000 0.824 307 S HN 0.530 nan 8.310 nan 0.000 0.502 308 K N 0.472 120.839 120.400 -0.055 0.000 2.173 308 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 308 K C 1.847 178.402 176.600 -0.074 0.000 1.046 308 K CA 1.318 57.573 56.287 -0.053 0.000 0.929 308 K CB -0.215 32.260 32.500 -0.043 0.000 0.720 308 K HN 0.260 nan 8.250 nan 0.000 0.453 309 L N 0.077 121.231 121.223 -0.115 0.000 2.127 309 L HA -0.000 4.340 4.340 -0.000 0.000 0.203 309 L C 2.112 178.929 176.870 -0.089 0.000 1.080 309 L CA 1.377 56.140 54.840 -0.130 0.000 0.768 309 L CB -0.450 41.475 42.059 -0.223 0.000 0.924 309 L HN 0.076 nan 8.230 nan 0.000 0.444 310 A N -0.143 122.625 122.820 -0.087 0.000 1.917 310 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 310 A C 2.233 179.795 177.584 -0.037 0.000 1.182 310 A CA 2.355 54.352 52.037 -0.068 0.000 0.633 310 A CB -0.877 18.070 19.000 -0.089 0.000 0.819 310 A HN 0.495 nan 8.150 nan 0.000 0.448 311 I N -1.352 119.197 120.570 -0.036 0.000 2.406 311 I HA -0.124 4.046 4.170 -0.000 0.000 0.249 311 I C 2.306 178.416 176.117 -0.013 0.000 1.122 311 I CA 1.386 62.676 61.300 -0.016 0.000 1.431 311 I CB -0.257 37.732 38.000 -0.019 0.000 1.087 311 I HN 0.318 nan 8.210 nan 0.000 0.424 312 E N 1.047 121.232 120.200 -0.026 0.000 2.472 312 E HA -0.146 4.204 4.350 -0.000 0.000 0.200 312 E C 1.794 178.384 176.600 -0.016 0.000 1.046 312 E CA 1.030 57.417 56.400 -0.022 0.000 0.871 312 E CB 0.024 29.704 29.700 -0.034 0.000 0.806 312 E HN 0.455 nan 8.360 nan 0.000 0.533 313 S N -0.952 114.742 115.700 -0.011 0.000 2.559 313 S HA 0.200 4.670 4.470 -0.000 0.000 0.226 313 S C 0.547 175.158 174.600 0.018 0.000 1.000 313 S CA 0.077 58.276 58.200 -0.000 0.000 0.948 313 S CB 0.156 63.353 63.200 -0.004 0.000 0.870 313 S HN 0.144 nan 8.310 nan 0.000 0.497 314 K N 1.276 121.689 120.400 0.023 0.000 3.235 314 K HA -0.098 4.222 4.320 -0.000 0.000 0.273 314 K C -1.045 175.599 176.600 0.073 0.000 1.183 314 K CA 0.722 57.031 56.287 0.038 0.000 0.807 314 K CB -2.295 30.221 32.500 0.027 0.000 1.297 314 K HN 0.468 nan 8.250 nan 0.000 0.508 315 N N -0.640 118.113 118.700 0.089 0.000 2.571 315 N HA 0.163 4.903 4.740 -0.000 0.000 0.298 315 N C 1.099 176.707 175.510 0.162 0.000 1.671 315 N CA 0.467 53.620 53.050 0.171 0.000 0.900 315 N CB 0.971 39.517 38.487 0.099 0.000 1.365 315 N HN 0.377 nan 8.380 nan 0.000 0.493 316 G N 1.338 110.238 108.800 0.165 0.000 2.513 316 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 316 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 316 G C 1.331 176.304 174.900 0.122 0.000 1.160 316 G CA 1.319 46.486 45.100 0.113 0.000 0.767 316 G HN 0.571 nan 8.290 nan 0.000 0.571 317 H N 0.733 119.816 119.070 0.022 0.000 2.496 317 H HA -0.032 4.524 4.556 -0.000 0.000 0.296 317 H C 2.294 177.623 175.328 0.002 0.000 1.107 317 H CA 1.265 57.334 56.048 0.036 0.000 1.263 317 H CB -0.833 28.980 29.762 0.084 0.000 1.369 317 H HN 0.380 nan 8.280 nan 0.000 0.541 318 L N 0.213 121.143 121.223 -0.488 0.000 2.023 318 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 318 L C 2.874 179.609 176.870 -0.225 0.000 1.073 318 L CA 1.266 55.850 54.840 -0.428 0.000 0.745 318 L CB -0.695 41.136 42.059 -0.381 0.000 0.900 318 L HN 0.280 nan 8.230 nan 0.000 0.435 319 S N -0.385 115.225 115.700 -0.150 0.000 2.413 319 S HA -0.200 4.270 4.470 -0.000 0.000 0.237 319 S C 1.904 176.432 174.600 -0.120 0.000 1.044 319 S CA 1.430 59.564 58.200 -0.110 0.000 1.024 319 S CB -0.188 62.969 63.200 -0.071 0.000 0.829 319 S HN 0.196 nan 8.310 nan 0.000 0.475 320 V N 1.995 121.847 119.914 -0.104 0.000 2.244 320 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 320 V C 2.324 178.329 176.094 -0.148 0.000 1.042 320 V CA 1.996 64.228 62.300 -0.113 0.000 1.006 320 V CB -0.676 31.142 31.823 -0.008 0.000 0.641 320 V HN 0.495 nan 8.190 nan 0.000 0.446 321 L N -0.521 120.654 121.223 -0.081 0.000 1.989 321 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 321 L C 2.459 179.271 176.870 -0.097 0.000 1.071 321 L CA 1.881 56.697 54.840 -0.039 0.000 0.749 321 L CB -0.864 41.089 42.059 -0.177 0.000 0.890 321 L HN 0.238 nan 8.230 nan 0.000 0.431 322 I N 0.221 120.698 120.570 -0.154 0.000 2.367 322 I HA -0.384 3.786 4.170 -0.000 0.000 0.256 322 I C 2.903 178.953 176.117 -0.111 0.000 1.132 322 I CA 1.666 62.885 61.300 -0.136 0.000 1.397 322 I CB -0.173 37.752 38.000 -0.126 0.000 1.074 322 I HN 0.398 nan 8.210 nan 0.000 0.435 323 S N 0.164 115.763 115.700 -0.168 0.000 2.357 323 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 323 S C 2.065 176.549 174.600 -0.192 0.000 1.031 323 S CA 1.081 59.148 58.200 -0.223 0.000 0.982 323 S CB -0.456 62.516 63.200 -0.379 0.000 0.853 323 S HN 0.500 nan 8.310 nan 0.000 0.458 324 Y N 0.818 121.102 120.300 -0.028 0.000 2.421 324 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 324 Y C 2.225 178.118 175.900 -0.012 0.000 1.136 324 Y CA 0.406 58.497 58.100 -0.015 0.000 1.255 324 Y CB -0.187 38.264 38.460 -0.015 0.000 0.991 324 Y HN 0.288 nan 8.280 nan 0.000 0.552 325 L N 0.340 121.614 121.223 0.084 0.000 2.051 325 L HA -0.226 4.114 4.340 -0.000 0.000 0.214 325 L C 2.369 179.314 176.870 0.125 0.000 1.076 325 L CA 2.236 57.097 54.840 0.034 0.000 0.758 325 L CB -1.014 40.995 42.059 -0.083 0.000 0.890 325 L HN 0.209 nan 8.230 nan 0.000 0.433 326 G N -1.934 106.932 108.800 0.110 0.000 2.509 326 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 326 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 326 G C 0.534 175.490 174.900 0.093 0.000 1.124 326 G CA 0.714 45.880 45.100 0.110 0.000 0.776 326 G HN 0.569 nan 8.290 nan 0.000 0.547 327 S N -1.054 114.712 115.700 0.109 0.000 2.671 327 S HA 0.538 5.008 4.470 -0.000 0.000 0.299 327 S C -1.002 173.659 174.600 0.102 0.000 1.116 327 S CA -1.022 57.235 58.200 0.095 0.000 0.912 327 S CB 2.071 65.326 63.200 0.093 0.000 1.130 327 S HN -0.023 nan 8.310 nan 0.000 0.501 328 N N 1.628 120.377 118.700 0.081 0.000 2.457 328 N HA 0.345 5.085 4.740 -0.000 0.000 0.250 328 N C -1.901 173.632 175.510 0.038 0.000 0.982 328 N CA 0.044 53.140 53.050 0.075 0.000 0.941 328 N CB 0.877 39.425 38.487 0.102 0.000 1.120 328 N HN 0.730 nan 8.380 nan 0.000 0.505 329 D N 4.351 124.757 120.400 0.009 0.000 2.696 329 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 329 D C -1.737 174.536 176.300 -0.044 0.000 1.188 329 D CA -1.679 52.294 54.000 -0.045 0.000 0.876 329 D CB 2.490 43.204 40.800 -0.142 0.000 1.334 329 D HN 0.279 nan 8.370 nan 0.000 0.540 330 P HA -0.122 nan 4.420 nan 0.000 0.220 330 P C 1.090 178.370 177.300 -0.033 0.000 1.148 330 P CA 0.678 63.770 63.100 -0.015 0.000 0.803 330 P CB 0.821 32.519 31.700 -0.004 0.000 0.782 331 R N -0.204 120.257 120.500 -0.065 0.000 2.082 331 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 331 R C 2.531 178.787 176.300 -0.073 0.000 1.136 331 R CA 1.459 57.515 56.100 -0.073 0.000 0.935 331 R CB -1.050 29.180 30.300 -0.117 0.000 0.842 331 R HN 0.147 nan 8.270 nan 0.000 0.430 332 I N 1.004 121.495 120.570 -0.132 0.000 2.163 332 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 332 I C 2.529 178.642 176.117 -0.008 0.000 1.085 332 I CA 1.451 62.697 61.300 -0.090 0.000 1.347 332 I CB -1.097 36.817 38.000 -0.142 0.000 1.044 332 I HN 0.235 nan 8.210 nan 0.000 0.408 333 R N 0.906 121.400 120.500 -0.011 0.000 2.115 333 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 333 R C 2.049 178.361 176.300 0.021 0.000 1.133 333 R CA 2.294 58.403 56.100 0.014 0.000 0.935 333 R CB -0.190 30.119 30.300 0.015 0.000 0.853 333 R HN 0.357 nan 8.270 nan 0.000 0.433 334 D N 0.172 120.580 120.400 0.013 0.000 2.178 334 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 334 D C 1.832 178.149 176.300 0.028 0.000 0.974 334 D CA 0.812 54.822 54.000 0.018 0.000 0.841 334 D CB -0.101 40.706 40.800 0.011 0.000 0.953 334 D HN 0.172 nan 8.370 nan 0.000 0.478 335 L N 0.740 121.984 121.223 0.035 0.000 2.191 335 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 335 L C 1.930 178.853 176.870 0.089 0.000 1.103 335 L CA 1.388 56.265 54.840 0.063 0.000 0.769 335 L CB -0.463 41.639 42.059 0.072 0.000 0.908 335 L HN -0.090 nan 8.230 nan 0.000 0.438 336 A N -1.204 121.677 122.820 0.100 0.000 1.887 336 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 336 A C 2.279 179.859 177.584 -0.007 0.000 1.198 336 A CA 0.937 53.050 52.037 0.127 0.000 0.628 336 A CB -0.483 18.644 19.000 0.211 0.000 0.847 336 A HN 0.475 nan 8.150 nan 0.000 0.449 337 E N -0.315 119.893 120.200 0.013 0.000 2.028 337 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 337 E C 1.779 178.379 176.600 0.000 0.000 0.988 337 E CA 0.787 57.186 56.400 -0.001 0.000 0.799 337 E CB -0.101 29.608 29.700 0.014 0.000 0.755 337 E HN 0.334 nan 8.360 nan 0.000 0.447 338 L N 1.265 122.498 121.223 0.017 0.000 2.261 338 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 338 L C 2.286 179.186 176.870 0.049 0.000 1.114 338 L CA 1.578 56.435 54.840 0.029 0.000 0.777 338 L CB -0.890 41.187 42.059 0.030 0.000 0.910 338 L HN 0.329 nan 8.230 nan 0.000 0.440 339 Q N -1.342 118.481 119.800 0.037 0.000 2.033 339 Q HA -0.127 4.213 4.340 -0.000 0.000 0.196 339 Q C 2.174 178.260 176.000 0.143 0.000 0.970 339 Q CA 0.652 56.519 55.803 0.107 0.000 0.828 339 Q CB 0.070 28.811 28.738 0.005 0.000 0.895 339 Q HN 0.302 nan 8.270 nan 0.000 0.440 340 L N 1.584 122.710 121.223 -0.162 0.000 2.021 340 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 340 L C 2.346 179.245 176.870 0.049 0.000 1.074 340 L CA 1.850 56.570 54.840 -0.200 0.000 0.760 340 L CB -1.304 40.681 42.059 -0.124 0.000 0.889 340 L HN 0.354 nan 8.230 nan 0.000 0.433 341 Q N -0.805 119.019 119.800 0.041 0.000 2.112 341 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 341 Q C 2.205 178.247 176.000 0.069 0.000 0.987 341 Q CA 1.895 57.716 55.803 0.031 0.000 0.858 341 Q CB -0.197 28.554 28.738 0.022 0.000 0.905 341 Q HN 0.437 nan 8.270 nan 0.000 0.420 342 K N -0.269 120.213 120.400 0.135 0.000 2.288 342 K HA -0.138 4.182 4.320 -0.000 0.000 0.201 342 K C 1.168 177.851 176.600 0.138 0.000 1.048 342 K CA 0.616 56.970 56.287 0.111 0.000 0.956 342 K CB 0.071 32.626 32.500 0.091 0.000 0.746 342 K HN 0.216 nan 8.250 nan 0.000 0.461 343 W N 0.723 121.986 121.300 -0.062 0.000 2.825 343 W HA -0.024 4.636 4.660 0.000 0.000 0.243 343 W C 1.554 178.035 176.519 -0.063 0.000 1.293 343 W CA 0.691 58.011 57.345 -0.042 0.000 1.403 343 W CB 0.077 29.540 29.460 0.006 0.000 1.134 343 W HN 0.106 nan 8.180 nan 0.000 0.666 344 S N -3.023 112.725 115.700 0.080 0.000 2.568 344 S HA 0.140 4.610 4.470 -0.000 0.000 0.232 344 S C 1.230 175.815 174.600 -0.025 0.000 0.975 344 S CA 0.147 58.328 58.200 -0.031 0.000 0.949 344 S CB -0.228 62.876 63.200 -0.161 0.000 0.829 344 S HN -0.042 nan 8.310 nan 0.000 0.479 345 T N 2.321 116.869 114.554 -0.011 0.000 2.577 345 T HA 0.204 4.554 4.350 -0.000 0.000 0.241 345 T C 1.692 176.378 174.700 -0.024 0.000 1.163 345 T CA 1.508 63.594 62.100 -0.022 0.000 1.401 345 T CB -0.906 67.945 68.868 -0.028 0.000 0.956 345 T HN 0.551 nan 8.240 nan 0.000 0.397 346 G N 0.104 108.885 108.800 -0.032 0.000 2.613 346 G HA2 0.466 4.426 3.960 -0.000 0.000 0.218 346 G HA3 0.466 4.426 3.960 -0.000 0.000 0.218 346 G C 0.731 175.613 174.900 -0.030 0.000 1.508 346 G CA 0.243 45.326 45.100 -0.029 0.000 0.788 346 G HN 0.730 nan 8.290 nan 0.000 0.603 347 G N -0.589 108.180 108.800 -0.052 0.000 2.559 347 G HA2 0.336 4.296 3.960 -0.000 0.000 0.235 347 G HA3 0.336 4.296 3.960 -0.000 0.000 0.235 347 G C -0.222 174.654 174.900 -0.040 0.000 1.266 347 G CA 0.219 45.285 45.100 -0.057 0.000 0.847 347 G HN 0.517 nan 8.290 nan 0.000 0.583 348 C N 0.872 120.165 119.300 -0.011 0.000 2.376 348 C HA 0.597 5.057 4.460 -0.000 0.000 0.335 348 C C 1.047 176.080 174.990 0.071 0.000 1.229 348 C CA -0.721 58.328 59.018 0.051 0.000 1.867 348 C CB 0.774 28.555 27.740 0.069 0.000 2.319 348 C HN 1.007 nan 8.230 nan 0.000 0.515 349 S N 2.357 118.184 115.700 0.212 0.000 2.593 349 S HA 0.014 4.484 4.470 -0.000 0.000 0.300 349 S C 0.950 175.689 174.600 0.232 0.000 1.267 349 S CA -0.132 58.282 58.200 0.356 0.000 1.065 349 S CB -0.069 63.531 63.200 0.667 0.000 0.807 349 S HN 0.602 nan 8.310 nan 0.000 0.499 350 I N 1.375 122.068 120.570 0.205 0.000 2.502 350 I HA -0.124 4.045 4.170 -0.000 0.000 0.258 350 I C 0.608 176.810 176.117 0.141 0.000 1.172 350 I CA 1.285 62.670 61.300 0.143 0.000 1.430 350 I CB -0.307 37.779 38.000 0.142 0.000 1.086 350 I HN 0.686 nan 8.210 nan 0.000 0.440 351 D N -1.140 119.364 120.400 0.173 0.000 2.745 351 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 351 D C -0.003 176.323 176.300 0.043 0.000 1.237 351 D CA -0.462 53.596 54.000 0.096 0.000 0.781 351 D CB 1.456 42.301 40.800 0.075 0.000 1.575 351 D HN -0.130 nan 8.370 nan 0.000 0.482 352 K N 0.387 120.780 120.400 -0.012 0.000 2.360 352 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 352 K C 1.244 177.706 176.600 -0.230 0.000 1.046 352 K CA 0.830 57.045 56.287 -0.121 0.000 0.945 352 K CB 0.253 32.699 32.500 -0.090 0.000 0.750 352 K HN 0.263 nan 8.250 nan 0.000 0.464 353 N N 0.875 119.484 118.700 -0.152 0.000 2.290 353 N HA -0.006 4.734 4.740 -0.000 0.000 0.179 353 N C 1.824 177.213 175.510 -0.202 0.000 1.016 353 N CA 0.827 53.744 53.050 -0.221 0.000 0.871 353 N CB 0.026 38.471 38.487 -0.070 0.000 0.987 353 N HN 0.153 nan 8.380 nan 0.000 0.431 354 I N 1.519 122.051 120.570 -0.063 0.000 2.315 354 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 354 I C 2.368 178.450 176.117 -0.058 0.000 1.117 354 I CA 0.955 62.262 61.300 0.011 0.000 1.404 354 I CB -0.271 37.863 38.000 0.224 0.000 1.071 354 I HN 0.140 nan 8.210 nan 0.000 0.419 355 S N 1.041 116.626 115.700 -0.193 0.000 2.345 355 S HA -0.180 4.290 4.470 -0.000 0.000 0.220 355 S C 1.942 176.306 174.600 -0.393 0.000 1.031 355 S CA 0.757 58.735 58.200 -0.370 0.000 0.996 355 S CB -0.553 62.340 63.200 -0.511 0.000 0.882 355 S HN 0.325 nan 8.310 nan 0.000 0.445 356 K N 1.077 121.159 120.400 -0.529 0.000 2.144 356 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 356 K C 2.058 178.378 176.600 -0.468 0.000 1.047 356 K CA 1.927 57.820 56.287 -0.656 0.000 0.927 356 K CB -0.585 31.163 32.500 -1.252 0.000 0.716 356 K HN 0.490 nan 8.250 nan 0.000 0.454 357 I N -0.759 119.590 120.570 -0.368 0.000 2.286 357 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 357 I C 1.911 177.871 176.117 -0.263 0.000 1.104 357 I CA 1.173 62.333 61.300 -0.233 0.000 1.397 357 I CB -0.319 37.547 38.000 -0.224 0.000 1.072 357 I HN 0.122 nan 8.210 nan 0.000 0.417 358 Y N 1.363 121.506 120.300 -0.262 0.000 2.224 358 Y HA -0.281 4.269 4.550 -0.000 0.000 0.289 358 Y C 2.610 178.385 175.900 -0.207 0.000 1.146 358 Y CA 1.564 59.521 58.100 -0.237 0.000 1.182 358 Y CB -0.197 38.059 38.460 -0.341 0.000 0.983 358 Y HN 0.033 nan 8.280 nan 0.000 0.524 359 K N 1.093 121.445 120.400 -0.080 0.000 2.103 359 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 359 K C 1.541 178.083 176.600 -0.096 0.000 1.048 359 K CA 1.530 57.762 56.287 -0.091 0.000 0.930 359 K CB -0.766 31.645 32.500 -0.149 0.000 0.716 359 K HN 0.376 nan 8.250 nan 0.000 0.444 360 L N 0.247 121.386 121.223 -0.140 0.000 2.353 360 L HA -0.093 4.247 4.340 -0.000 0.000 0.220 360 L C 1.954 178.720 176.870 -0.175 0.000 1.133 360 L CA 0.661 55.382 54.840 -0.199 0.000 0.798 360 L CB -0.299 41.528 42.059 -0.387 0.000 0.922 360 L HN 0.167 nan 8.230 nan 0.000 0.445 361 L N -1.140 120.014 121.223 -0.115 0.000 2.354 361 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 361 L C 2.757 179.625 176.870 -0.002 0.000 1.091 361 L CA 0.673 55.481 54.840 -0.053 0.000 0.828 361 L CB -0.300 41.740 42.059 -0.032 0.000 0.973 361 L HN 0.292 nan 8.230 nan 0.000 0.461 362 S N -0.119 115.580 115.700 -0.001 0.000 2.407 362 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 362 S C 1.602 176.214 174.600 0.019 0.000 1.036 362 S CA 1.472 59.680 58.200 0.012 0.000 1.013 362 S CB -0.236 62.968 63.200 0.007 0.000 0.820 362 S HN 0.595 nan 8.310 nan 0.000 0.476 363 G N 0.708 109.521 108.800 0.021 0.000 2.981 363 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.198 363 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.198 363 G C 0.107 175.023 174.900 0.026 0.000 1.806 363 G CA -0.015 45.106 45.100 0.036 0.000 1.374 363 G HN 1.562 nan 8.290 nan 0.000 0.555 364 S N 2.253 117.960 115.700 0.013 0.000 2.448 364 S HA 0.688 5.158 4.470 -0.000 0.000 0.320 364 S C -1.275 173.307 174.600 -0.030 0.000 1.071 364 S CA -0.508 57.695 58.200 0.005 0.000 1.113 364 S CB 2.886 66.104 63.200 0.032 0.000 0.972 364 S HN 0.497 nan 8.310 nan 0.000 0.465 365 P HA 0.153 nan 4.420 nan 0.000 0.240 365 P C 0.428 177.559 177.300 -0.283 0.000 1.190 365 P CA 0.289 63.221 63.100 -0.281 0.000 0.781 365 P CB -0.024 31.386 31.700 -0.483 0.000 0.931 366 F N 1.245 121.270 119.950 0.126 0.000 2.553 366 F HA 0.133 4.660 4.527 -0.000 0.000 0.282 366 F C 2.082 177.957 175.800 0.125 0.000 1.089 366 F CA -0.041 58.054 58.000 0.159 0.000 1.411 366 F CB -0.030 39.051 39.000 0.136 0.000 1.125 366 F HN -0.106 nan 8.300 nan 0.000 0.610 367 E N 1.016 121.359 120.200 0.240 0.000 2.368 367 E HA 0.230 4.580 4.350 -0.000 0.000 0.188 367 E C 0.955 177.627 176.600 0.120 0.000 1.061 367 E CA -0.169 56.326 56.400 0.157 0.000 0.933 367 E CB -0.078 29.685 29.700 0.106 0.000 1.091 367 E HN 0.204 nan 8.360 nan 0.000 0.458 368 G N 0.890 109.767 108.800 0.128 0.000 2.634 368 G HA2 0.162 4.122 3.960 -0.000 0.000 0.255 368 G HA3 0.162 4.122 3.960 -0.000 0.000 0.255 368 G C 0.637 175.606 174.900 0.115 0.000 1.205 368 G CA -0.705 44.456 45.100 0.102 0.000 0.884 368 G HN 0.249 nan 8.290 nan 0.000 0.549 369 L N -0.807 120.475 121.223 0.097 0.000 2.610 369 L HA 0.269 4.609 4.340 -0.000 0.000 0.232 369 L C 1.005 177.944 176.870 0.114 0.000 1.149 369 L CA 0.696 55.578 54.840 0.070 0.000 0.872 369 L CB -0.155 41.921 42.059 0.029 0.000 0.992 369 L HN 0.502 nan 8.230 nan 0.000 0.447 370 F N -0.353 119.601 119.950 0.007 0.000 2.548 370 F HA 0.165 4.692 4.527 -0.000 0.000 0.379 370 F C 1.018 176.831 175.800 0.022 0.000 1.380 370 F CA -0.721 57.281 58.000 0.002 0.000 1.095 370 F CB 0.693 39.667 39.000 -0.043 0.000 1.270 370 F HN -0.099 nan 8.300 nan 0.000 0.509 371 S N 0.962 116.822 115.700 0.267 0.000 2.549 371 S HA -0.155 4.315 4.470 -0.000 0.000 0.299 371 S C 0.779 175.500 174.600 0.201 0.000 1.280 371 S CA 0.499 58.834 58.200 0.224 0.000 1.029 371 S CB 0.460 63.810 63.200 0.250 0.000 0.729 371 S HN 0.567 nan 8.310 nan 0.000 0.466 372 L N 3.149 124.553 121.223 0.301 0.000 2.808 372 L HA 0.233 4.573 4.340 -0.000 0.000 0.246 372 L C 1.872 179.062 176.870 0.533 0.000 1.153 372 L CA -0.077 54.976 54.840 0.355 0.000 0.956 372 L CB -0.107 42.120 42.059 0.279 0.000 1.270 372 L HN 0.672 nan 8.230 nan 0.000 0.528 373 K N 0.882 121.568 120.400 0.477 0.000 2.360 373 K HA -0.210 4.110 4.320 -0.000 0.000 0.201 373 K C 1.623 178.262 176.600 0.066 0.000 1.046 373 K CA 1.522 57.938 56.287 0.214 0.000 0.940 373 K CB 0.003 32.608 32.500 0.176 0.000 0.748 373 K HN 0.526 nan 8.250 nan 0.000 0.465 374 E N 1.026 121.311 120.200 0.140 0.000 2.347 374 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 374 E C 1.660 178.328 176.600 0.114 0.000 1.008 374 E CA 0.548 57.005 56.400 0.094 0.000 0.852 374 E CB -0.318 29.441 29.700 0.099 0.000 0.783 374 E HN 0.273 nan 8.360 nan 0.000 0.505 375 L N 1.089 122.450 121.223 0.230 0.000 2.191 375 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 375 L C 2.440 179.459 176.870 0.248 0.000 1.103 375 L CA 1.089 56.161 54.840 0.387 0.000 0.769 375 L CB -0.520 41.970 42.059 0.720 0.000 0.908 375 L HN 0.200 nan 8.230 nan 0.000 0.438 376 E N 0.441 120.689 120.200 0.081 0.000 2.169 376 E HA -0.295 4.055 4.350 -0.000 0.000 0.202 376 E C 2.232 178.826 176.600 -0.010 0.000 1.016 376 E CA 1.926 58.310 56.400 -0.026 0.000 0.817 376 E CB 0.015 29.599 29.700 -0.194 0.000 0.736 376 E HN 0.622 nan 8.360 nan 0.000 0.462 377 S N 0.156 115.838 115.700 -0.031 0.000 2.383 377 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 377 S C 1.556 176.106 174.600 -0.083 0.000 1.030 377 S CA 1.390 59.559 58.200 -0.052 0.000 1.002 377 S CB -0.117 63.051 63.200 -0.053 0.000 0.829 377 S HN 0.313 nan 8.310 nan 0.000 0.467 378 E N -0.791 119.305 120.200 -0.173 0.000 2.485 378 E HA 0.304 4.654 4.350 -0.000 0.000 0.213 378 E C -0.841 175.614 176.600 -0.242 0.000 0.923 378 E CA -0.301 55.939 56.400 -0.267 0.000 1.054 378 E CB 0.396 29.830 29.700 -0.444 0.000 1.077 378 E HN 0.383 nan 8.360 nan 0.000 0.509 379 F N 1.333 121.287 119.950 0.007 0.000 2.399 379 F HA 0.283 4.810 4.527 -0.000 0.000 0.334 379 F C 0.827 176.613 175.800 -0.023 0.000 1.097 379 F CA -1.208 56.787 58.000 -0.009 0.000 1.076 379 F CB 1.545 40.557 39.000 0.021 0.000 1.162 379 F HN -0.263 nan 8.300 nan 0.000 0.495 380 S N 4.252 120.036 115.700 0.140 0.000 2.562 380 S HA -0.013 4.457 4.470 -0.000 0.000 0.281 380 S C 1.388 175.941 174.600 -0.079 0.000 1.333 380 S CA -0.641 57.535 58.200 -0.039 0.000 1.052 380 S CB 0.293 63.338 63.200 -0.258 0.000 0.884 380 S HN 0.719 nan 8.310 nan 0.000 0.506 381 W N 4.627 125.941 121.300 0.024 0.000 2.341 381 W HA -0.144 4.516 4.660 -0.000 0.000 0.283 381 W C 1.087 177.638 176.519 0.054 0.000 1.215 381 W CA 0.489 57.862 57.345 0.048 0.000 1.211 381 W CB -0.960 28.507 29.460 0.013 0.000 1.131 381 W HN 0.609 nan 8.180 nan 0.000 0.552 382 L N 1.012 121.697 121.223 -0.898 0.000 2.554 382 L HA 0.094 4.434 4.340 -0.000 0.000 0.226 382 L C 2.331 178.894 176.870 -0.513 0.000 1.137 382 L CA 1.199 55.469 54.840 -0.950 0.000 0.863 382 L CB -0.794 40.303 42.059 -1.604 0.000 0.985 382 L HN 0.150 nan 8.230 nan 0.000 0.451 383 C N -1.286 117.804 119.300 -0.349 0.000 2.519 383 C HA 0.056 4.516 4.460 -0.000 0.000 0.281 383 C C 2.572 177.481 174.990 -0.135 0.000 1.331 383 C CA 0.252 59.115 59.018 -0.258 0.000 1.725 383 C CB -0.763 26.837 27.740 -0.233 0.000 2.079 383 C HN 0.586 nan 8.230 nan 0.000 0.496 384 L N 0.858 122.108 121.223 0.044 0.000 2.012 384 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 384 L C 2.516 179.518 176.870 0.220 0.000 1.073 384 L CA 1.392 56.450 54.840 0.364 0.000 0.748 384 L CB -0.913 41.489 42.059 0.572 0.000 0.891 384 L HN 0.377 nan 8.230 nan 0.000 0.431 385 L N 0.570 121.638 121.223 -0.258 0.000 2.043 385 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 385 L C 2.106 178.773 176.870 -0.339 0.000 1.075 385 L CA 2.130 56.463 54.840 -0.844 0.000 0.752 385 L CB -0.930 40.722 42.059 -0.677 0.000 0.891 385 L HN 0.278 nan 8.230 nan 0.000 0.432 386 N N -1.046 117.512 118.700 -0.236 0.000 2.272 386 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 386 N C 1.742 177.136 175.510 -0.194 0.000 1.014 386 N CA 1.511 54.442 53.050 -0.198 0.000 0.870 386 N CB -0.212 38.149 38.487 -0.210 0.000 0.975 386 N HN 0.510 nan 8.380 nan 0.000 0.433 387 L N -1.012 120.155 121.223 -0.094 0.000 2.095 387 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 387 L C 1.879 178.725 176.870 -0.039 0.000 1.080 387 L CA 1.155 55.961 54.840 -0.057 0.000 0.759 387 L CB -0.710 41.419 42.059 0.117 0.000 0.914 387 L HN 0.227 nan 8.230 nan 0.000 0.439 388 T N 0.326 114.938 114.554 0.098 0.000 2.962 388 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 388 T C 1.897 176.603 174.700 0.010 0.000 1.088 388 T CA 1.004 63.178 62.100 0.123 0.000 1.127 388 T CB -0.066 68.964 68.868 0.271 0.000 0.883 388 T HN 0.175 nan 8.240 nan 0.000 0.493 389 L N -0.366 120.815 121.223 -0.070 0.000 2.307 389 L HA 0.085 4.425 4.340 -0.000 0.000 0.211 389 L C 2.365 179.220 176.870 -0.025 0.000 1.099 389 L CA 0.481 55.279 54.840 -0.069 0.000 0.816 389 L CB -0.143 41.828 42.059 -0.147 0.000 0.952 389 L HN 0.341 nan 8.230 nan 0.000 0.455 390 C N -1.745 117.423 119.300 -0.221 0.000 2.541 390 C HA 0.005 4.465 4.460 -0.000 0.000 0.284 390 C C 2.255 177.004 174.990 -0.401 0.000 1.341 390 C CA 0.107 58.878 59.018 -0.413 0.000 1.732 390 C CB -0.501 26.678 27.740 -0.934 0.000 2.126 390 C HN 0.469 nan 8.230 nan 0.000 0.505 391 Y N 0.078 120.391 120.300 0.022 0.000 2.444 391 Y HA 0.255 4.805 4.550 -0.000 0.000 0.252 391 Y C 2.459 178.357 175.900 -0.005 0.000 1.091 391 Y CA 0.367 58.467 58.100 0.000 0.000 1.276 391 Y CB -0.358 38.082 38.460 -0.032 0.000 1.170 391 Y HN 0.278 nan 8.280 nan 0.000 0.517 392 G N 0.366 109.214 108.800 0.080 0.000 2.882 392 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.206 392 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.206 392 G C 0.408 175.327 174.900 0.032 0.000 1.155 392 G CA -0.242 44.892 45.100 0.056 0.000 0.800 392 G HN 0.367 nan 8.290 nan 0.000 0.524 393 Q N 0.574 120.395 119.800 0.036 0.000 2.400 393 Q HA -0.020 4.320 4.340 -0.000 0.000 0.208 393 Q C -0.250 175.686 176.000 -0.106 0.000 1.186 393 Q CA 0.250 56.036 55.803 -0.029 0.000 0.957 393 Q CB -0.281 28.484 28.738 0.046 0.000 1.543 393 Q HN 0.241 nan 8.270 nan 0.000 0.471 394 I N 1.060 121.562 120.570 -0.114 0.000 2.740 394 I HA 0.372 4.542 4.170 -0.000 0.000 0.303 394 I C 0.351 176.377 176.117 -0.153 0.000 1.044 394 I CA -0.351 60.884 61.300 -0.107 0.000 1.064 394 I CB 1.836 39.818 38.000 -0.031 0.000 1.249 394 I HN 0.442 nan 8.210 nan 0.000 0.433 395 D N 1.427 121.748 120.400 -0.131 0.000 3.817 395 D HA -0.189 4.451 4.640 -0.000 0.000 0.229 395 D C -0.349 175.842 176.300 -0.181 0.000 1.564 395 D CA 0.563 54.496 54.000 -0.112 0.000 1.134 395 D CB -0.348 40.402 40.800 -0.083 0.000 0.722 395 D HN 0.591 nan 8.370 nan 0.000 0.891 396 E N -0.478 119.650 120.200 -0.121 0.000 2.301 396 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 396 E C -0.817 175.713 176.600 -0.117 0.000 1.030 396 E CA -0.234 56.126 56.400 -0.067 0.000 0.852 396 E CB 0.351 30.055 29.700 0.008 0.000 1.060 396 E HN 0.348 nan 8.360 nan 0.000 0.401 397 Y N 2.862 123.172 120.300 0.016 0.000 2.517 397 Y HA 0.174 4.724 4.550 -0.000 0.000 0.341 397 Y C 0.072 175.983 175.900 0.018 0.000 1.247 397 Y CA 0.136 58.249 58.100 0.021 0.000 1.774 397 Y CB -0.316 38.155 38.460 0.019 0.000 1.641 397 Y HN 0.349 nan 8.280 nan 0.000 0.457 398 S N 1.107 116.855 115.700 0.080 0.000 2.592 398 S HA 0.244 4.714 4.470 -0.000 0.000 0.275 398 S C -0.019 174.598 174.600 0.030 0.000 1.169 398 S CA -1.027 57.204 58.200 0.052 0.000 0.958 398 S CB 0.916 64.124 63.200 0.014 0.000 1.095 398 S HN 0.459 nan 8.310 nan 0.000 0.471 399 L N 2.457 123.709 121.223 0.049 0.000 2.046 399 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 399 L C 2.246 179.140 176.870 0.041 0.000 1.077 399 L CA 2.077 56.949 54.840 0.053 0.000 0.747 399 L CB -0.693 41.406 42.059 0.067 0.000 0.896 399 L HN 0.904 nan 8.230 nan 0.000 0.432 400 E N -0.073 120.109 120.200 -0.030 0.000 2.026 400 E HA -0.273 4.077 4.350 -0.000 0.000 0.206 400 E C 2.303 178.848 176.600 -0.092 0.000 1.028 400 E CA 2.238 58.522 56.400 -0.193 0.000 0.845 400 E CB -0.573 28.896 29.700 -0.384 0.000 0.772 400 E HN 0.683 nan 8.360 nan 0.000 0.462 401 S N 0.466 116.121 115.700 -0.076 0.000 2.440 401 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 401 S C 1.939 176.531 174.600 -0.013 0.000 1.010 401 S CA 1.003 59.177 58.200 -0.043 0.000 0.972 401 S CB -0.330 62.845 63.200 -0.042 0.000 0.774 401 S HN 0.206 nan 8.310 nan 0.000 0.501 402 L N 2.006 123.227 121.223 -0.004 0.000 2.017 402 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 402 L C 2.437 179.336 176.870 0.048 0.000 1.073 402 L CA 1.477 56.322 54.840 0.008 0.000 0.745 402 L CB -0.881 41.184 42.059 0.010 0.000 0.894 402 L HN 0.216 nan 8.230 nan 0.000 0.432 403 V N -0.452 119.509 119.914 0.080 0.000 2.343 403 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 403 V C 2.678 178.855 176.094 0.139 0.000 1.051 403 V CA 1.675 64.063 62.300 0.147 0.000 1.036 403 V CB -0.768 31.194 31.823 0.231 0.000 0.654 403 V HN 0.528 nan 8.190 nan 0.000 0.451 404 Q N 0.347 120.197 119.800 0.084 0.000 2.234 404 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 404 Q C 2.583 178.606 176.000 0.037 0.000 0.980 404 Q CA 1.983 57.820 55.803 0.057 0.000 0.869 404 Q CB -0.424 28.324 28.738 0.017 0.000 0.912 404 Q HN 0.861 nan 8.270 nan 0.000 0.436 405 S N -1.399 114.323 115.700 0.036 0.000 2.371 405 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 405 S C 1.862 176.451 174.600 -0.018 0.000 1.029 405 S CA 1.286 59.493 58.200 0.011 0.000 0.978 405 S CB -0.560 62.650 63.200 0.016 0.000 0.833 405 S HN 0.516 nan 8.310 nan 0.000 0.466 406 H N 1.498 120.516 119.070 -0.086 0.000 2.353 406 H HA 0.071 4.627 4.556 -0.000 0.000 0.300 406 H C 1.687 176.847 175.328 -0.281 0.000 1.090 406 H CA 1.806 57.723 56.048 -0.219 0.000 1.327 406 H CB -0.463 29.226 29.762 -0.123 0.000 1.383 406 H HN 0.306 nan 8.280 nan 0.000 0.508 407 L N 0.532 121.727 121.223 -0.046 0.000 2.083 407 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 407 L C 2.082 178.896 176.870 -0.094 0.000 1.083 407 L CA 1.643 56.453 54.840 -0.050 0.000 0.752 407 L CB -0.576 41.510 42.059 0.045 0.000 0.899 407 L HN 0.372 nan 8.230 nan 0.000 0.433 408 D N 0.119 120.467 120.400 -0.087 0.000 2.149 408 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 408 D C 1.958 178.214 176.300 -0.073 0.000 0.990 408 D CA 1.150 55.115 54.000 -0.058 0.000 0.839 408 D CB 0.047 40.824 40.800 -0.038 0.000 0.948 408 D HN 0.482 nan 8.370 nan 0.000 0.460 409 K N -0.416 119.867 120.400 -0.196 0.000 2.262 409 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 409 K C 0.870 177.586 176.600 0.194 0.000 1.049 409 K CA 0.404 56.615 56.287 -0.126 0.000 0.979 409 K CB 0.486 32.779 32.500 -0.347 0.000 0.773 409 K HN 0.162 nan 8.250 nan 0.000 0.474 410 F N 1.113 120.910 119.950 -0.256 0.000 2.546 410 F HA 0.277 4.804 4.527 -0.000 0.000 0.320 410 F C -0.063 175.642 175.800 -0.159 0.000 1.076 410 F CA -1.485 56.376 58.000 -0.233 0.000 0.928 410 F CB 2.076 40.871 39.000 -0.340 0.000 1.189 410 F HN -0.265 nan 8.300 nan 0.000 0.465 411 S N 3.568 119.301 115.700 0.056 0.000 2.423 411 S HA 0.383 4.853 4.470 -0.000 0.000 0.317 411 S C -0.127 174.376 174.600 -0.161 0.000 1.065 411 S CA -0.635 57.530 58.200 -0.057 0.000 1.111 411 S CB 0.419 63.595 63.200 -0.039 0.000 0.968 411 S HN 0.378 nan 8.310 nan 0.000 0.474 412 L N 4.584 125.664 121.223 -0.237 0.000 2.479 412 L HA 0.251 4.591 4.340 -0.000 0.000 0.270 412 L C -1.598 174.923 176.870 -0.582 0.000 1.236 412 L CA -1.515 53.096 54.840 -0.382 0.000 0.823 412 L CB 0.179 42.014 42.059 -0.373 0.000 1.098 412 L HN 0.347 nan 8.230 nan 0.000 0.500 413 P HA 0.050 nan 4.420 nan 0.000 0.281 413 P C -0.491 176.552 177.300 -0.429 0.000 1.252 413 P CA -0.126 62.696 63.100 -0.463 0.000 0.778 413 P CB 0.501 31.929 31.700 -0.454 0.000 0.895 414 Y N 1.459 121.684 120.300 -0.126 0.000 2.439 414 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 414 Y C 2.280 178.144 175.900 -0.060 0.000 1.130 414 Y CA 1.402 59.456 58.100 -0.077 0.000 1.254 414 Y CB -0.426 38.010 38.460 -0.041 0.000 1.000 414 Y HN 0.381 nan 8.280 nan 0.000 0.554 415 D N -0.766 119.672 120.400 0.063 0.000 2.249 415 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 415 D C 0.252 176.558 176.300 0.011 0.000 0.962 415 D CA 0.439 54.465 54.000 0.042 0.000 0.860 415 D CB -0.518 40.306 40.800 0.039 0.000 0.955 415 D HN 0.130 nan 8.370 nan 0.000 0.505 416 D N 1.979 122.344 120.400 -0.057 0.000 2.382 416 D HA 0.020 4.660 4.640 -0.000 0.000 0.259 416 D C -1.216 175.087 176.300 0.005 0.000 1.224 416 D CA -1.561 52.418 54.000 -0.034 0.000 0.894 416 D CB 1.840 42.553 40.800 -0.144 0.000 1.127 416 D HN 0.013 nan 8.370 nan 0.000 0.487 417 P HA -0.147 nan 4.420 nan 0.000 0.215 417 P C 1.837 179.209 177.300 0.121 0.000 1.157 417 P CA 1.021 64.161 63.100 0.067 0.000 0.859 417 P CB -0.013 31.704 31.700 0.028 0.000 0.786 418 I N -2.152 118.537 120.570 0.198 0.000 2.423 418 I HA -0.091 4.079 4.170 -0.000 0.000 0.254 418 I C 2.452 178.835 176.117 0.444 0.000 1.151 418 I CA 1.783 63.291 61.300 0.346 0.000 1.421 418 I CB -1.846 36.446 38.000 0.487 0.000 1.079 418 I HN -0.105 nan 8.210 nan 0.000 0.431 419 G N 1.581 110.530 108.800 0.249 0.000 2.424 419 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 419 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 419 G C 1.662 176.646 174.900 0.140 0.000 1.202 419 G CA 0.938 46.054 45.100 0.026 0.000 0.793 419 G HN 0.254 nan 8.290 nan 0.000 0.534 420 V N 1.682 121.651 119.914 0.090 0.000 2.250 420 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 420 V C 2.831 179.068 176.094 0.238 0.000 1.060 420 V CA 1.531 63.916 62.300 0.142 0.000 1.030 420 V CB -0.403 31.499 31.823 0.133 0.000 0.643 420 V HN 0.301 nan 8.190 nan 0.000 0.445 421 I N -0.955 119.770 120.570 0.258 0.000 2.300 421 I HA -0.289 3.881 4.170 -0.000 0.000 0.252 421 I C 2.307 178.604 176.117 0.299 0.000 1.119 421 I CA 2.078 63.538 61.300 0.267 0.000 1.384 421 I CB -1.091 37.023 38.000 0.191 0.000 1.062 421 I HN 0.273 nan 8.210 nan 0.000 0.426 422 F N 1.102 121.145 119.950 0.156 0.000 2.084 422 F HA -0.197 4.330 4.527 0.000 0.000 0.296 422 F C 2.755 178.673 175.800 0.197 0.000 1.111 422 F CA 1.340 59.439 58.000 0.165 0.000 1.224 422 F CB -0.795 38.305 39.000 0.167 0.000 0.991 422 F HN 0.101 nan 8.300 nan 0.000 0.471 423 Q N 0.037 120.041 119.800 0.340 0.000 2.152 423 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 423 Q C 2.266 178.394 176.000 0.215 0.000 0.985 423 Q CA 1.650 57.589 55.803 0.227 0.000 0.863 423 Q CB -0.430 28.406 28.738 0.164 0.000 0.904 423 Q HN 0.443 nan 8.270 nan 0.000 0.422 424 L N -1.020 120.356 121.223 0.256 0.000 2.141 424 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 424 L C 2.216 179.280 176.870 0.323 0.000 1.094 424 L CA 1.070 56.069 54.840 0.266 0.000 0.763 424 L CB -0.349 41.878 42.059 0.281 0.000 0.908 424 L HN 0.321 nan 8.230 nan 0.000 0.437 425 Y N 0.347 120.756 120.300 0.181 0.000 2.365 425 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 425 Y C 2.433 178.319 175.900 -0.023 0.000 1.119 425 Y CA 0.798 58.919 58.100 0.036 0.000 1.203 425 Y CB -0.058 38.208 38.460 -0.323 0.000 1.026 425 Y HN 0.049 nan 8.280 nan 0.000 0.549 426 A N 1.262 124.147 122.820 0.108 0.000 1.858 426 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 426 A C 1.698 179.254 177.584 -0.046 0.000 1.190 426 A CA 1.086 53.136 52.037 0.022 0.000 0.617 426 A CB -1.458 17.624 19.000 0.136 0.000 0.827 426 A HN 0.486 nan 8.150 nan 0.000 0.443 427 A N 0.826 123.653 122.820 0.012 0.000 2.915 427 A HA 0.312 4.633 4.320 -0.000 0.000 0.292 427 A C 1.122 178.682 177.584 -0.040 0.000 1.632 427 A CA 0.207 52.240 52.037 -0.007 0.000 1.337 427 A CB -0.690 18.328 19.000 0.030 0.000 1.111 427 A HN 0.574 nan 8.150 nan 0.000 0.569 428 N N 2.258 120.899 118.700 -0.099 0.000 2.084 428 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 428 N C 1.126 176.582 175.510 -0.091 0.000 1.030 428 N CA 2.364 55.342 53.050 -0.120 0.000 0.849 428 N CB -0.081 38.292 38.487 -0.190 0.000 1.012 428 N HN 0.717 nan 8.380 nan 0.000 0.423 429 E N -0.443 119.709 120.200 -0.080 0.000 2.122 429 E HA 0.089 4.439 4.350 -0.000 0.000 0.190 429 E C 0.764 177.311 176.600 -0.088 0.000 0.977 429 E CA 0.593 56.945 56.400 -0.081 0.000 0.820 429 E CB -0.075 29.587 29.700 -0.064 0.000 0.770 429 E HN 0.376 nan 8.360 nan 0.000 0.462 430 N N 0.886 119.547 118.700 -0.065 0.000 2.362 430 N HA 0.024 4.764 4.740 -0.000 0.000 0.204 430 N C 0.734 176.206 175.510 -0.062 0.000 1.166 430 N CA 0.334 53.349 53.050 -0.057 0.000 0.831 430 N CB 0.214 38.686 38.487 -0.025 0.000 1.008 430 N HN 0.090 nan 8.380 nan 0.000 0.472 431 T N 1.481 115.976 114.554 -0.098 0.000 2.531 431 T HA -0.283 4.067 4.350 -0.000 0.000 0.261 431 T C 1.732 176.367 174.700 -0.109 0.000 1.141 431 T CA 1.681 63.722 62.100 -0.097 0.000 1.176 431 T CB -0.266 68.488 68.868 -0.189 0.000 0.863 431 T HN 0.433 nan 8.240 nan 0.000 0.424 432 E N 0.534 120.525 120.200 -0.348 0.000 2.130 432 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 432 E C 2.247 178.855 176.600 0.014 0.000 0.998 432 E CA 1.373 57.641 56.400 -0.220 0.000 0.806 432 E CB -0.089 29.391 29.700 -0.367 0.000 0.738 432 E HN 0.410 nan 8.360 nan 0.000 0.459 433 K N -0.144 120.239 120.400 -0.028 0.000 2.097 433 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 433 K C 2.144 178.761 176.600 0.030 0.000 1.050 433 K CA 0.880 57.166 56.287 -0.002 0.000 0.938 433 K CB -0.025 32.465 32.500 -0.017 0.000 0.718 433 K HN 0.123 nan 8.250 nan 0.000 0.442 434 L N 0.320 121.578 121.223 0.058 0.000 2.049 434 L HA -0.108 4.232 4.340 -0.000 0.000 0.203 434 L C 2.111 179.071 176.870 0.150 0.000 1.074 434 L CA 1.522 56.419 54.840 0.094 0.000 0.749 434 L CB -0.934 41.188 42.059 0.103 0.000 0.907 434 L HN 0.219 nan 8.230 nan 0.000 0.439 435 Y N 0.988 121.333 120.300 0.076 0.000 2.040 435 Y HA -0.346 4.204 4.550 -0.000 0.000 0.275 435 Y C 2.449 178.414 175.900 0.109 0.000 1.171 435 Y CA 2.366 60.541 58.100 0.126 0.000 1.123 435 Y CB -0.585 38.002 38.460 0.212 0.000 0.963 435 Y HN 0.186 nan 8.280 nan 0.000 0.493 436 K N -0.028 120.252 120.400 -0.200 0.000 2.044 436 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 436 K C 2.229 178.739 176.600 -0.149 0.000 1.049 436 K CA 1.985 58.100 56.287 -0.287 0.000 0.927 436 K CB -0.354 32.082 32.500 -0.107 0.000 0.713 436 K HN 0.512 nan 8.250 nan 0.000 0.443 437 E N 0.485 120.656 120.200 -0.048 0.000 2.153 437 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 437 E C 1.756 178.356 176.600 0.001 0.000 0.988 437 E CA 0.848 57.240 56.400 -0.014 0.000 0.811 437 E CB 0.267 29.978 29.700 0.018 0.000 0.746 437 E HN 0.050 nan 8.360 nan 0.000 0.466 438 V N 0.286 120.215 119.914 0.026 0.000 2.649 438 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 438 V C 2.220 178.333 176.094 0.031 0.000 1.054 438 V CA 1.254 63.597 62.300 0.073 0.000 1.073 438 V CB -0.333 31.584 31.823 0.157 0.000 0.699 438 V HN 0.111 nan 8.190 nan 0.000 0.463 439 R N 0.586 121.046 120.500 -0.067 0.000 2.303 439 R HA -0.136 4.204 4.340 -0.000 0.000 0.225 439 R C 2.053 178.330 176.300 -0.039 0.000 1.114 439 R CA 1.170 57.216 56.100 -0.090 0.000 1.007 439 R CB -0.401 29.719 30.300 -0.299 0.000 0.861 439 R HN 0.615 nan 8.270 nan 0.000 0.471 440 Q N -0.775 119.005 119.800 -0.033 0.000 2.451 440 Q HA 0.031 4.371 4.340 -0.000 0.000 0.206 440 Q C 0.526 176.519 176.000 -0.012 0.000 0.947 440 Q CA 0.757 56.546 55.803 -0.023 0.000 0.937 440 Q CB 0.444 29.163 28.738 -0.032 0.000 1.025 440 Q HN 0.269 nan 8.270 nan 0.000 0.511 441 R N -0.859 119.644 120.500 0.005 0.000 2.616 441 R HA 0.159 4.499 4.340 -0.000 0.000 0.427 441 R C 0.244 176.573 176.300 0.048 0.000 1.030 441 R CA -0.037 56.070 56.100 0.011 0.000 1.133 441 R CB 0.658 30.950 30.300 -0.015 0.000 1.444 441 R HN -0.118 nan 8.270 nan 0.000 0.578 442 T N 1.793 116.381 114.554 0.057 0.000 3.722 442 T HA 0.032 4.382 4.350 -0.000 0.000 0.247 442 T C 1.000 175.753 174.700 0.088 0.000 1.004 442 T CA 0.419 62.572 62.100 0.087 0.000 0.947 442 T CB -0.472 68.456 68.868 0.099 0.000 1.114 442 T HN 0.184 nan 8.240 nan 0.000 0.633 443 N N 0.857 119.599 118.700 0.071 0.000 2.461 443 N HA 0.112 4.852 4.740 -0.000 0.000 0.188 443 N C 1.809 177.363 175.510 0.074 0.000 1.134 443 N CA 0.224 53.314 53.050 0.068 0.000 0.878 443 N CB 0.228 38.745 38.487 0.051 0.000 0.972 443 N HN 0.494 nan 8.380 nan 0.000 0.456 444 A N 0.359 123.227 122.820 0.079 0.000 1.903 444 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 444 A C 1.056 178.685 177.584 0.075 0.000 1.185 444 A CA 0.226 52.306 52.037 0.071 0.000 0.628 444 A CB -0.134 18.906 19.000 0.066 0.000 0.830 444 A HN 0.160 nan 8.150 nan 0.000 0.446 445 L N 2.147 123.435 121.223 0.109 0.000 2.407 445 L HA 0.089 4.429 4.340 -0.000 0.000 0.282 445 L C -0.411 176.571 176.870 0.188 0.000 1.110 445 L CA -0.528 54.403 54.840 0.150 0.000 0.863 445 L CB 0.098 42.299 42.059 0.237 0.000 1.207 445 L HN 0.312 nan 8.230 nan 0.000 0.454 446 D N 2.686 123.197 120.400 0.185 0.000 2.520 446 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 446 D C 1.187 177.637 176.300 0.250 0.000 1.160 446 D CA 0.040 54.167 54.000 0.212 0.000 0.877 446 D CB 1.280 42.225 40.800 0.242 0.000 1.150 446 D HN 0.249 nan 8.370 nan 0.000 0.494 447 V N 3.719 123.758 119.914 0.208 0.000 2.363 447 V HA -0.315 3.805 4.120 -0.000 0.000 0.254 447 V C 2.336 178.533 176.094 0.171 0.000 1.074 447 V CA 2.454 64.882 62.300 0.213 0.000 1.069 447 V CB -0.693 31.263 31.823 0.222 0.000 0.659 447 V HN 0.766 nan 8.190 nan 0.000 0.455 448 Q N -1.268 118.615 119.800 0.139 0.000 2.119 448 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 448 Q C 2.152 178.161 176.000 0.016 0.000 0.972 448 Q CA 1.834 57.522 55.803 -0.191 0.000 0.847 448 Q CB -0.137 28.620 28.738 0.031 0.000 0.903 448 Q HN 0.637 nan 8.270 nan 0.000 0.433 449 F N 0.468 120.464 119.950 0.076 0.000 2.113 449 F HA -0.212 4.315 4.527 0.000 0.000 0.297 449 F C 2.257 178.044 175.800 -0.020 0.000 1.103 449 F CA 1.124 59.149 58.000 0.042 0.000 1.248 449 F CB -0.652 38.354 39.000 0.010 0.000 0.999 449 F HN 0.183 nan 8.300 nan 0.000 0.475 450 C N -0.055 119.305 119.300 0.100 0.000 2.359 450 C HA -0.298 4.162 4.460 -0.000 0.000 0.279 450 C C 2.575 177.440 174.990 -0.208 0.000 1.191 450 C CA 1.526 60.530 59.018 -0.024 0.000 1.764 450 C CB -1.831 26.030 27.740 0.203 0.000 2.026 450 C HN 0.828 nan 8.230 nan 0.000 0.442 451 W N -0.178 120.966 121.300 -0.260 0.000 2.290 451 W HA -0.303 4.357 4.660 -0.000 0.000 0.328 451 W C 2.547 178.803 176.519 -0.438 0.000 1.272 451 W CA 2.189 59.334 57.345 -0.332 0.000 1.262 451 W CB -1.100 28.134 29.460 -0.377 0.000 1.151 451 W HN 0.509 nan 8.180 nan 0.000 0.473 452 Y N 0.335 120.376 120.300 -0.431 0.000 2.193 452 Y HA -0.297 4.253 4.550 -0.000 0.000 0.285 452 Y C 2.523 177.842 175.900 -0.968 0.000 1.166 452 Y CA 2.392 60.075 58.100 -0.695 0.000 1.181 452 Y CB -0.892 37.342 38.460 -0.377 0.000 0.976 452 Y HN 0.131 nan 8.280 nan 0.000 0.520 453 L N -0.519 120.183 121.223 -0.869 0.000 1.988 453 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 453 L C 2.269 178.630 176.870 -0.848 0.000 1.071 453 L CA 1.768 56.105 54.840 -0.838 0.000 0.744 453 L CB -0.527 41.038 42.059 -0.823 0.000 0.893 453 L HN 0.201 nan 8.230 nan 0.000 0.433 454 I N -0.359 119.629 120.570 -0.969 0.000 2.300 454 I HA -0.363 3.807 4.170 -0.000 0.000 0.252 454 I C 2.372 177.945 176.117 -0.906 0.000 1.119 454 I CA 1.254 61.814 61.300 -1.233 0.000 1.384 454 I CB -0.276 36.991 38.000 -1.222 0.000 1.062 454 I HN 0.453 nan 8.210 nan 0.000 0.426 455 Q N -0.180 119.064 119.800 -0.927 0.000 2.212 455 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 455 Q C 2.161 177.804 176.000 -0.594 0.000 0.950 455 Q CA 1.270 56.627 55.803 -0.744 0.000 0.863 455 Q CB -0.026 28.020 28.738 -1.154 0.000 0.944 455 Q HN 0.339 nan 8.270 nan 0.000 0.465 456 T N 0.281 114.361 114.554 -0.790 0.000 3.023 456 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 456 T C 1.492 176.028 174.700 -0.274 0.000 1.093 456 T CA 0.520 62.263 62.100 -0.595 0.000 1.129 456 T CB 0.037 68.393 68.868 -0.853 0.000 0.899 456 T HN 0.164 nan 8.240 nan 0.000 0.491 457 L N 0.148 121.203 121.223 -0.279 0.000 2.068 457 L HA 0.086 4.426 4.340 -0.000 0.000 0.204 457 L C 2.870 179.740 176.870 -0.000 0.000 1.076 457 L CA 1.068 55.862 54.840 -0.077 0.000 0.753 457 L CB -0.380 41.664 42.059 -0.025 0.000 0.910 457 L HN 0.092 nan 8.230 nan 0.000 0.439 458 R N -0.322 120.153 120.500 -0.042 0.000 2.081 458 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 458 R C 1.818 178.115 176.300 -0.006 0.000 1.131 458 R CA 1.593 57.700 56.100 0.012 0.000 0.960 458 R CB -0.088 30.204 30.300 -0.014 0.000 0.856 458 R HN 0.154 nan 8.270 nan 0.000 0.436 459 F N -0.006 119.852 119.950 -0.154 0.000 2.773 459 F HA 0.124 4.651 4.527 -0.000 0.000 0.304 459 F C 1.190 176.936 175.800 -0.090 0.000 1.129 459 F CA 0.351 58.276 58.000 -0.125 0.000 1.378 459 F CB 0.315 39.226 39.000 -0.149 0.000 1.095 459 F HN 0.018 nan 8.300 nan 0.000 0.565 460 N N -0.940 117.801 118.700 0.068 0.000 2.166 460 N HA 0.128 4.868 4.740 -0.000 0.000 0.213 460 N C 1.650 177.178 175.510 0.029 0.000 1.222 460 N CA 0.893 53.972 53.050 0.048 0.000 0.900 460 N CB 1.079 39.598 38.487 0.054 0.000 1.055 460 N HN 0.216 nan 8.380 nan 0.000 0.515 461 G N 0.917 109.724 108.800 0.011 0.000 2.184 461 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 461 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 461 G C 1.101 176.018 174.900 0.029 0.000 0.975 461 G CA 1.205 46.306 45.100 0.002 0.000 0.642 461 G HN 0.320 nan 8.290 nan 0.000 0.536 462 T N 0.159 114.751 114.554 0.063 0.000 2.759 462 T HA 0.061 4.411 4.350 -0.000 0.000 0.269 462 T C 1.184 175.943 174.700 0.097 0.000 1.042 462 T CA 1.562 63.726 62.100 0.105 0.000 1.140 462 T CB 0.024 69.006 68.868 0.191 0.000 0.864 462 T HN 0.523 nan 8.240 nan 0.000 0.455 463 R N 0.444 120.999 120.500 0.092 0.000 2.668 463 R HA 0.399 4.739 4.340 -0.000 0.000 0.272 463 R C -1.315 174.987 176.300 0.003 0.000 1.019 463 R CA -0.673 55.454 56.100 0.045 0.000 0.894 463 R CB 1.627 31.974 30.300 0.079 0.000 1.228 463 R HN 0.026 nan 8.270 nan 0.000 0.460 464 V N 1.420 121.257 119.914 -0.129 0.000 2.409 464 V HA 0.272 4.392 4.120 -0.000 0.000 0.270 464 V C -0.018 175.877 176.094 -0.331 0.000 1.019 464 V CA 0.231 62.435 62.300 -0.160 0.000 1.066 464 V CB -1.072 30.658 31.823 -0.156 0.000 1.021 464 V HN 0.451 nan 8.190 nan 0.000 0.476 465 F N 2.044 121.964 119.950 -0.050 0.000 2.540 465 F HA 0.521 5.048 4.527 -0.000 0.000 0.317 465 F C 0.826 176.604 175.800 -0.036 0.000 1.104 465 F CA -0.280 57.694 58.000 -0.042 0.000 0.913 465 F CB 2.253 41.208 39.000 -0.075 0.000 1.170 465 F HN 0.452 nan 8.300 nan 0.000 0.450 466 S N 2.569 118.389 115.700 0.200 0.000 2.593 466 S HA 0.146 4.616 4.470 -0.000 0.000 0.269 466 S C 1.215 175.875 174.600 0.100 0.000 1.334 466 S CA -0.570 57.697 58.200 0.111 0.000 1.015 466 S CB 1.192 64.447 63.200 0.093 0.000 0.912 466 S HN 0.629 nan 8.310 nan 0.000 0.541 467 K N 1.390 121.819 120.400 0.049 0.000 2.062 467 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 467 K C 2.051 178.665 176.600 0.024 0.000 1.051 467 K CA 1.030 57.333 56.287 0.027 0.000 0.941 467 K CB -0.074 32.433 32.500 0.011 0.000 0.719 467 K HN 0.661 nan 8.250 nan 0.000 0.440 468 E N 0.597 120.817 120.200 0.034 0.000 2.077 468 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 468 E C 1.764 178.384 176.600 0.034 0.000 0.989 468 E CA 1.329 57.745 56.400 0.027 0.000 0.800 468 E CB -0.731 28.991 29.700 0.037 0.000 0.746 468 E HN 0.080 nan 8.360 nan 0.000 0.452 469 T N 1.280 115.888 114.554 0.090 0.000 2.812 469 T HA -0.131 4.219 4.350 -0.000 0.000 0.264 469 T C 2.002 176.758 174.700 0.094 0.000 1.042 469 T CA 1.552 63.738 62.100 0.143 0.000 1.140 469 T CB -0.224 68.820 68.868 0.293 0.000 0.870 469 T HN 0.325 nan 8.240 nan 0.000 0.445 470 S N 1.445 117.176 115.700 0.051 0.000 2.354 470 S HA -0.195 4.275 4.470 -0.000 0.000 0.219 470 S C 1.769 176.342 174.600 -0.046 0.000 1.035 470 S CA 1.883 60.060 58.200 -0.038 0.000 1.037 470 S CB -0.665 62.519 63.200 -0.026 0.000 0.956 470 S HN 0.372 nan 8.310 nan 0.000 0.428 471 D N 0.985 121.324 120.400 -0.102 0.000 2.149 471 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 471 D C 1.967 177.936 176.300 -0.551 0.000 0.990 471 D CA 1.280 55.089 54.000 -0.318 0.000 0.839 471 D CB -0.609 39.978 40.800 -0.355 0.000 0.948 471 D HN 0.740 nan 8.370 nan 0.000 0.460 472 E N 0.443 120.476 120.200 -0.278 0.000 2.070 472 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 472 E C 1.571 178.155 176.600 -0.026 0.000 1.004 472 E CA 1.431 57.746 56.400 -0.142 0.000 0.805 472 E CB -0.058 29.648 29.700 0.009 0.000 0.744 472 E HN 0.209 nan 8.360 nan 0.000 0.451 473 A N -0.344 122.508 122.820 0.053 0.000 2.251 473 A HA 0.057 4.377 4.320 -0.000 0.000 0.209 473 A C 1.867 179.630 177.584 0.299 0.000 1.187 473 A CA 0.771 52.917 52.037 0.183 0.000 0.823 473 A CB 0.030 19.153 19.000 0.206 0.000 0.846 473 A HN 0.262 nan 8.150 nan 0.000 0.486 474 T N -1.352 113.321 114.554 0.197 0.000 3.044 474 T HA 0.144 4.494 4.350 -0.000 0.000 0.255 474 T C 1.364 176.204 174.700 0.234 0.000 1.073 474 T CA 0.434 62.730 62.100 0.326 0.000 1.125 474 T CB -0.306 68.755 68.868 0.322 0.000 0.908 474 T HN 0.543 nan 8.240 nan 0.000 0.480 475 F N 1.692 121.738 119.950 0.159 0.000 2.163 475 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 475 F C 2.841 178.695 175.800 0.091 0.000 1.094 475 F CA 0.290 58.344 58.000 0.091 0.000 1.290 475 F CB -0.348 38.700 39.000 0.080 0.000 1.017 475 F HN 0.128 nan 8.300 nan 0.000 0.483 476 A N 1.116 124.131 122.820 0.324 0.000 1.863 476 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 476 A C 1.960 179.692 177.584 0.247 0.000 1.233 476 A CA 2.246 54.438 52.037 0.259 0.000 0.655 476 A CB -1.494 17.655 19.000 0.249 0.000 0.839 476 A HN 0.408 nan 8.150 nan 0.000 0.454 477 F N 0.697 120.661 119.950 0.022 0.000 2.060 477 F HA 0.020 4.547 4.527 -0.000 0.000 0.295 477 F C 2.622 178.336 175.800 -0.144 0.000 1.120 477 F CA 1.185 59.115 58.000 -0.116 0.000 1.205 477 F CB -0.934 37.846 39.000 -0.368 0.000 0.986 477 F HN 0.258 nan 8.300 nan 0.000 0.470 478 A N 0.003 122.702 122.820 -0.203 0.000 2.139 478 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 478 A C 2.274 179.764 177.584 -0.156 0.000 1.159 478 A CA 1.851 53.737 52.037 -0.252 0.000 0.662 478 A CB -1.433 17.543 19.000 -0.040 0.000 0.796 478 A HN 0.531 nan 8.150 nan 0.000 0.463 479 A N -1.788 121.005 122.820 -0.045 0.000 1.943 479 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 479 A C 2.068 179.708 177.584 0.094 0.000 1.181 479 A CA 1.024 53.061 52.037 0.001 0.000 0.653 479 A CB -0.257 18.799 19.000 0.094 0.000 0.833 479 A HN 0.407 nan 8.150 nan 0.000 0.451 480 Q N 0.346 120.196 119.800 0.084 0.000 2.084 480 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 480 Q C 2.028 178.020 176.000 -0.013 0.000 0.978 480 Q CA 1.224 57.106 55.803 0.131 0.000 0.844 480 Q CB -0.572 28.195 28.738 0.047 0.000 0.898 480 Q HN 0.716 nan 8.270 nan 0.000 0.426 481 L N 0.372 121.434 121.223 -0.268 0.000 2.353 481 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 481 L C 2.266 178.996 176.870 -0.233 0.000 1.133 481 L CA 0.813 55.439 54.840 -0.356 0.000 0.798 481 L CB -0.329 41.409 42.059 -0.536 0.000 0.922 481 L HN 0.262 nan 8.230 nan 0.000 0.445 482 E N 0.304 120.415 120.200 -0.149 0.000 2.046 482 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 482 E C 2.157 178.663 176.600 -0.156 0.000 0.982 482 E CA 1.015 57.334 56.400 -0.135 0.000 0.800 482 E CB -0.020 29.539 29.700 -0.236 0.000 0.756 482 E HN 0.370 nan 8.360 nan 0.000 0.449 483 F N 0.671 120.562 119.950 -0.100 0.000 2.216 483 F HA -0.139 4.388 4.527 0.000 0.000 0.300 483 F C 2.246 177.990 175.800 -0.094 0.000 1.085 483 F CA 0.910 58.863 58.000 -0.078 0.000 1.326 483 F CB -0.261 38.696 39.000 -0.071 0.000 1.027 483 F HN 0.068 nan 8.300 nan 0.000 0.497 484 A N -0.734 122.111 122.820 0.041 0.000 2.216 484 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 484 A C 1.351 178.845 177.584 -0.150 0.000 1.160 484 A CA 0.815 52.816 52.037 -0.060 0.000 0.725 484 A CB -0.283 18.595 19.000 -0.205 0.000 0.784 484 A HN 0.433 nan 8.150 nan 0.000 0.472 485 Q N -2.812 116.823 119.800 -0.276 0.000 2.324 485 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 485 Q C -0.083 175.479 176.000 -0.730 0.000 0.645 485 Q CA 1.260 56.779 55.803 -0.473 0.000 1.377 485 Q CB -2.236 26.425 28.738 -0.129 0.000 1.486 485 Q HN 0.658 nan 8.270 nan 0.000 0.796 486 L N 2.334 123.210 121.223 -0.578 0.000 2.556 486 L HA 0.198 4.538 4.340 -0.000 0.000 0.245 486 L C 1.429 178.086 176.870 -0.355 0.000 1.174 486 L CA -0.506 54.089 54.840 -0.410 0.000 1.117 486 L CB 0.112 41.950 42.059 -0.369 0.000 1.409 486 L HN 0.140 nan 8.230 nan 0.000 0.411 487 H N 1.115 120.146 119.070 -0.065 0.000 2.543 487 H HA -0.085 4.471 4.556 -0.000 0.000 0.286 487 H C 1.899 177.218 175.328 -0.014 0.000 1.037 487 H CA 0.880 56.896 56.048 -0.054 0.000 1.250 487 H CB 0.011 29.745 29.762 -0.046 0.000 1.373 487 H HN 0.665 nan 8.280 nan 0.000 0.580 488 G N 1.203 110.053 108.800 0.085 0.000 2.587 488 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 488 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 488 G C 1.356 176.296 174.900 0.066 0.000 1.240 488 G CA 1.327 46.476 45.100 0.082 0.000 0.794 488 G HN 0.414 nan 8.290 nan 0.000 0.580 489 H N 0.596 119.590 119.070 -0.125 0.000 2.289 489 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 489 H C 3.108 178.351 175.328 -0.141 0.000 1.091 489 H CA 1.680 57.615 56.048 -0.187 0.000 1.274 489 H CB -0.442 29.119 29.762 -0.335 0.000 1.364 489 H HN 0.321 nan 8.280 nan 0.000 0.490 490 S N 0.061 115.735 115.700 -0.042 0.000 2.401 490 S HA -0.250 4.220 4.470 -0.000 0.000 0.236 490 S C 2.161 176.768 174.600 0.012 0.000 1.058 490 S CA 1.738 59.899 58.200 -0.066 0.000 1.151 490 S CB -0.680 62.535 63.200 0.025 0.000 1.049 490 S HN 0.210 nan 8.310 nan 0.000 0.432 491 L N 0.524 121.792 121.223 0.076 0.000 1.988 491 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 491 L C 2.011 178.977 176.870 0.160 0.000 1.071 491 L CA 1.688 56.589 54.840 0.101 0.000 0.744 491 L CB -0.971 41.143 42.059 0.093 0.000 0.893 491 L HN 0.312 nan 8.230 nan 0.000 0.433 492 F N -0.239 119.708 119.950 -0.006 0.000 2.045 492 F HA -0.321 4.206 4.527 -0.000 0.000 0.297 492 F C 2.264 178.136 175.800 0.119 0.000 1.114 492 F CA 2.374 60.392 58.000 0.030 0.000 1.207 492 F CB -0.718 38.221 39.000 -0.102 0.000 0.964 492 F HN -0.061 nan 8.300 nan 0.000 0.486 493 V N -0.557 119.546 119.914 0.316 0.000 2.688 493 V HA -0.303 3.817 4.120 -0.000 0.000 0.256 493 V C 2.412 178.645 176.094 0.231 0.000 1.084 493 V CA 1.883 64.216 62.300 0.055 0.000 1.103 493 V CB -1.062 30.530 31.823 -0.384 0.000 0.688 493 V HN 0.390 nan 8.190 nan 0.000 0.480 494 S N -0.389 115.436 115.700 0.208 0.000 2.383 494 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 494 S C 2.004 176.764 174.600 0.267 0.000 1.026 494 S CA 1.686 60.026 58.200 0.234 0.000 0.981 494 S CB -0.434 62.864 63.200 0.163 0.000 0.818 494 S HN 0.788 nan 8.310 nan 0.000 0.472 495 C N 0.973 120.406 119.300 0.222 0.000 2.409 495 C HA 0.001 4.461 4.460 -0.000 0.000 0.284 495 C C 1.786 176.852 174.990 0.126 0.000 1.354 495 C CA -0.225 58.860 59.018 0.111 0.000 1.787 495 C CB -2.087 25.621 27.740 -0.053 0.000 1.900 495 C HN 0.450 nan 8.230 nan 0.000 0.520 496 F N 1.534 121.532 119.950 0.080 0.000 2.773 496 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 496 F C 1.219 177.101 175.800 0.137 0.000 1.204 496 F CA 0.258 58.341 58.000 0.138 0.000 1.454 496 F CB -0.937 38.228 39.000 0.274 0.000 1.117 496 F HN 0.210 nan 8.300 nan 0.000 0.590 497 L N -0.115 121.251 121.223 0.239 0.000 2.439 497 L HA 0.205 4.545 4.340 -0.000 0.000 0.259 497 L C 1.202 178.124 176.870 0.086 0.000 1.129 497 L CA -0.390 54.540 54.840 0.150 0.000 0.803 497 L CB 0.506 42.671 42.059 0.176 0.000 1.161 497 L HN -0.020 nan 8.230 nan 0.000 0.462 498 N N -0.287 118.445 118.700 0.055 0.000 2.397 498 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 498 N C -0.056 175.473 175.510 0.032 0.000 1.099 498 N CA 0.192 53.259 53.050 0.028 0.000 0.876 498 N CB 0.401 38.894 38.487 0.010 0.000 1.143 498 N HN 0.570 nan 8.380 nan 0.000 0.468 499 D N 2.748 123.179 120.400 0.052 0.000 2.551 499 D HA 0.016 4.656 4.640 -0.000 0.000 0.223 499 D C 0.444 176.774 176.300 0.050 0.000 1.144 499 D CA -0.119 53.915 54.000 0.058 0.000 1.025 499 D CB -0.072 40.784 40.800 0.094 0.000 1.085 499 D HN 0.001 nan 8.370 nan 0.000 0.506 500 D N 1.698 122.112 120.400 0.023 0.000 2.407 500 D HA -0.276 4.364 4.640 -0.000 0.000 0.197 500 D C 1.497 177.775 176.300 -0.038 0.000 1.024 500 D CA 1.091 55.089 54.000 -0.002 0.000 0.924 500 D CB 0.328 41.123 40.800 -0.009 0.000 0.888 500 D HN 0.335 nan 8.370 nan 0.000 0.456 501 K N 0.952 121.340 120.400 -0.019 0.000 1.991 501 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 501 K C 1.994 178.569 176.600 -0.041 0.000 1.045 501 K CA 1.553 57.815 56.287 -0.043 0.000 0.937 501 K CB -0.717 31.773 32.500 -0.015 0.000 0.720 501 K HN 0.029 nan 8.250 nan 0.000 0.438 502 A N 0.568 123.407 122.820 0.030 0.000 1.933 502 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 502 A C 2.327 179.946 177.584 0.058 0.000 1.175 502 A CA 2.141 54.215 52.037 0.061 0.000 0.628 502 A CB -1.055 18.088 19.000 0.239 0.000 0.814 502 A HN 0.411 nan 8.150 nan 0.000 0.444 503 A N -0.240 122.626 122.820 0.076 0.000 1.851 503 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 503 A C 2.091 179.669 177.584 -0.011 0.000 1.195 503 A CA 1.882 53.967 52.037 0.081 0.000 0.622 503 A CB -0.696 18.355 19.000 0.085 0.000 0.831 503 A HN 0.649 nan 8.150 nan 0.000 0.444 504 E N -0.352 119.726 120.200 -0.203 0.000 2.038 504 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 504 E C 1.733 178.140 176.600 -0.322 0.000 1.000 504 E CA 1.754 57.762 56.400 -0.652 0.000 0.803 504 E CB -0.304 28.889 29.700 -0.845 0.000 0.750 504 E HN 0.553 nan 8.360 nan 0.000 0.448 505 D N -0.645 119.638 120.400 -0.195 0.000 2.127 505 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 505 D C 1.870 178.124 176.300 -0.076 0.000 1.000 505 D CA 2.408 56.336 54.000 -0.119 0.000 0.839 505 D CB -0.239 40.502 40.800 -0.099 0.000 0.955 505 D HN 0.159 nan 8.370 nan 0.000 0.446 506 T N -0.046 114.476 114.554 -0.054 0.000 2.614 506 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 506 T C 2.139 176.844 174.700 0.009 0.000 1.055 506 T CA 1.259 63.335 62.100 -0.040 0.000 1.162 506 T CB -0.460 68.402 68.868 -0.009 0.000 0.863 506 T HN 0.161 nan 8.240 nan 0.000 0.414 507 I N 1.257 121.874 120.570 0.077 0.000 2.145 507 I HA -0.306 3.864 4.170 -0.000 0.000 0.244 507 I C 2.599 178.798 176.117 0.137 0.000 1.075 507 I CA 1.707 63.088 61.300 0.136 0.000 1.332 507 I CB -0.431 37.732 38.000 0.271 0.000 1.033 507 I HN 0.269 nan 8.210 nan 0.000 0.410 508 K N 1.229 121.738 120.400 0.182 0.000 2.032 508 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 508 K C 2.368 178.986 176.600 0.030 0.000 1.048 508 K CA 1.628 57.999 56.287 0.140 0.000 0.927 508 K CB -0.169 32.396 32.500 0.109 0.000 0.712 508 K HN 0.163 nan 8.250 nan 0.000 0.441 509 R N 0.292 120.785 120.500 -0.011 0.000 2.075 509 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 509 R C 2.361 178.614 176.300 -0.077 0.000 1.140 509 R CA 1.659 57.726 56.100 -0.056 0.000 0.928 509 R CB -0.600 29.652 30.300 -0.080 0.000 0.834 509 R HN 0.238 nan 8.270 nan 0.000 0.429 510 L N 0.662 121.840 121.223 -0.075 0.000 2.021 510 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 510 L C 2.345 179.143 176.870 -0.121 0.000 1.074 510 L CA 1.604 56.377 54.840 -0.111 0.000 0.760 510 L CB -0.498 41.522 42.059 -0.065 0.000 0.889 510 L HN 0.121 nan 8.230 nan 0.000 0.433 511 V N -1.412 118.465 119.914 -0.061 0.000 2.283 511 V HA -0.291 3.829 4.120 -0.000 0.000 0.243 511 V C 2.527 178.578 176.094 -0.072 0.000 1.039 511 V CA 1.593 63.859 62.300 -0.057 0.000 1.016 511 V CB -0.431 31.379 31.823 -0.021 0.000 0.650 511 V HN 0.372 nan 8.190 nan 0.000 0.449 512 M N -0.304 119.261 119.600 -0.058 0.000 2.146 512 M HA -0.268 4.212 4.480 -0.000 0.000 0.256 512 M C 2.264 178.502 176.300 -0.102 0.000 1.075 512 M CA 2.016 57.275 55.300 -0.069 0.000 1.082 512 M CB -1.193 31.372 32.600 -0.059 0.000 1.355 512 M HN 0.370 nan 8.290 nan 0.000 0.402 513 R N 0.032 120.456 120.500 -0.127 0.000 2.112 513 R HA -0.035 4.305 4.340 -0.000 0.000 0.216 513 R C 0.381 176.582 176.300 -0.166 0.000 1.080 513 R CA 0.794 56.800 56.100 -0.157 0.000 0.996 513 R CB 0.430 30.626 30.300 -0.173 0.000 0.902 513 R HN 0.209 nan 8.270 nan 0.000 0.449 514 E N 0.961 121.050 120.200 -0.185 0.000 2.939 514 E HA 0.098 4.448 4.350 -0.000 0.000 0.215 514 E C 0.984 177.526 176.600 -0.097 0.000 1.025 514 E CA -0.145 56.148 56.400 -0.178 0.000 1.259 514 E CB 0.668 30.156 29.700 -0.353 0.000 1.228 514 E HN 0.385 nan 8.360 nan 0.000 0.443 515 I N 0.431 120.959 120.570 -0.071 0.000 2.142 515 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 515 I C 2.136 178.246 176.117 -0.011 0.000 1.078 515 I CA 1.480 62.759 61.300 -0.035 0.000 1.343 515 I CB -0.525 37.455 38.000 -0.032 0.000 1.046 515 I HN 0.087 nan 8.210 nan 0.000 0.405 516 T N 1.351 115.899 114.554 -0.010 0.000 2.699 516 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 516 T C 1.839 176.550 174.700 0.019 0.000 1.036 516 T CA 1.181 63.285 62.100 0.008 0.000 1.147 516 T CB -0.402 68.472 68.868 0.010 0.000 0.862 516 T HN 0.098 nan 8.240 nan 0.000 0.446 517 L N 0.461 121.694 121.223 0.018 0.000 2.275 517 L HA 0.181 4.521 4.340 -0.000 0.000 0.215 517 L C 1.635 178.541 176.870 0.060 0.000 1.119 517 L CA 1.323 56.191 54.840 0.047 0.000 0.790 517 L CB -0.785 41.315 42.059 0.068 0.000 0.919 517 L HN 0.328 nan 8.230 nan 0.000 0.443 518 L N -1.695 119.554 121.223 0.045 0.000 2.700 518 L HA 0.145 4.485 4.340 -0.000 0.000 0.234 518 L C 1.532 178.436 176.870 0.057 0.000 1.156 518 L CA -0.358 54.517 54.840 0.057 0.000 0.946 518 L CB -0.201 41.884 42.059 0.042 0.000 1.216 518 L HN 0.069 nan 8.230 nan 0.000 0.493 519 R N 0.525 121.053 120.500 0.047 0.000 2.120 519 R HA 0.401 4.741 4.340 -0.000 0.000 0.117 519 R C 1.932 178.256 176.300 0.041 0.000 1.688 519 R CA 0.500 56.627 56.100 0.045 0.000 1.540 519 R CB -0.947 29.373 30.300 0.034 0.000 1.245 519 R HN -0.031 nan 8.270 nan 0.000 0.482 520 A N 0.672 123.509 122.820 0.030 0.000 2.131 520 A HA -0.255 4.065 4.320 -0.000 0.000 0.224 520 A C 1.954 179.545 177.584 0.011 0.000 1.172 520 A CA 2.971 55.019 52.037 0.018 0.000 0.672 520 A CB -0.498 18.513 19.000 0.018 0.000 0.815 520 A HN 0.578 nan 8.150 nan 0.000 0.477 521 S N -3.796 111.916 115.700 0.020 0.000 2.651 521 S HA 0.052 4.521 4.470 -0.000 0.000 0.259 521 S C 0.921 175.538 174.600 0.028 0.000 1.073 521 S CA 0.814 59.024 58.200 0.016 0.000 1.090 521 S CB -0.163 63.049 63.200 0.019 0.000 1.042 521 S HN 0.330 nan 8.310 nan 0.000 0.581 522 T N 3.336 117.921 114.554 0.051 0.000 3.829 522 T HA 0.219 4.569 4.350 -0.000 0.000 0.251 522 T C 0.291 175.053 174.700 0.103 0.000 1.030 522 T CA 0.682 62.829 62.100 0.078 0.000 0.954 522 T CB -1.173 67.750 68.868 0.092 0.000 1.120 522 T HN 0.641 nan 8.240 nan 0.000 0.633 523 N N 1.185 119.905 118.700 0.035 0.000 3.002 523 N HA -0.165 4.575 4.740 -0.000 0.000 0.229 523 N C -0.396 174.896 175.510 -0.362 0.000 0.927 523 N CA 0.853 53.862 53.050 -0.068 0.000 0.980 523 N CB -1.119 37.427 38.487 0.099 0.000 1.077 523 N HN 0.502 nan 8.380 nan 0.000 0.572 524 D N -0.722 119.599 120.400 -0.130 0.000 3.082 524 D HA -0.268 4.372 4.640 -0.000 0.000 0.234 524 D C 0.218 176.476 176.300 -0.069 0.000 1.159 524 D CA 2.076 56.014 54.000 -0.105 0.000 0.875 524 D CB -0.910 39.815 40.800 -0.124 0.000 0.946 524 D HN 0.857 nan 8.370 nan 0.000 0.411 525 H N -0.787 118.299 119.070 0.026 0.000 1.797 525 H HA -0.080 4.476 4.556 -0.000 0.000 0.115 525 H C 2.021 177.365 175.328 0.027 0.000 0.908 525 H CA 0.401 56.464 56.048 0.023 0.000 0.413 525 H CB -1.426 28.349 29.762 0.023 0.000 0.314 525 H HN 0.235 nan 8.280 nan 0.000 0.208 526 I N 2.282 122.942 120.570 0.149 0.000 2.267 526 I HA -0.423 3.747 4.170 -0.000 0.000 0.239 526 I C 2.469 178.571 176.117 -0.025 0.000 0.984 526 I CA 2.743 64.003 61.300 -0.066 0.000 1.272 526 I CB -0.611 37.422 38.000 0.055 0.000 0.976 526 I HN 0.174 nan 8.210 nan 0.000 0.407 527 L N 0.168 121.409 121.223 0.029 0.000 2.013 527 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 527 L C 2.348 179.212 176.870 -0.010 0.000 1.073 527 L CA 1.662 56.509 54.840 0.011 0.000 0.753 527 L CB -0.835 41.236 42.059 0.019 0.000 0.890 527 L HN 0.418 nan 8.230 nan 0.000 0.432 528 N N -0.142 118.561 118.700 0.005 0.000 2.270 528 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 528 N C 1.893 177.387 175.510 -0.027 0.000 1.016 528 N CA 0.795 53.843 53.050 -0.004 0.000 0.870 528 N CB -0.191 38.311 38.487 0.025 0.000 0.979 528 N HN 0.323 nan 8.380 nan 0.000 0.431 529 R N 0.614 121.079 120.500 -0.059 0.000 2.152 529 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 529 R C 1.293 177.551 176.300 -0.069 0.000 1.117 529 R CA 0.648 56.688 56.100 -0.100 0.000 0.981 529 R CB -0.056 30.098 30.300 -0.244 0.000 0.870 529 R HN 0.230 nan 8.270 nan 0.000 0.451 530 L N 0.274 121.464 121.223 -0.055 0.000 2.653 530 L HA 0.129 4.469 4.340 -0.000 0.000 0.231 530 L C 0.709 177.542 176.870 -0.062 0.000 1.153 530 L CA -0.033 54.774 54.840 -0.056 0.000 0.933 530 L CB 0.011 42.051 42.059 -0.031 0.000 1.175 530 L HN 0.103 nan 8.230 nan 0.000 0.473 531 K N 0.964 121.331 120.400 -0.056 0.000 3.088 531 K HA -0.208 4.112 4.320 -0.000 0.000 0.273 531 K C 0.171 176.724 176.600 -0.078 0.000 1.111 531 K CA 0.069 56.322 56.287 -0.057 0.000 0.803 531 K CB -0.684 31.784 32.500 -0.054 0.000 1.226 531 K HN 0.135 nan 8.250 nan 0.000 0.485 532 I N 2.413 122.936 120.570 -0.079 0.000 2.752 532 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 532 I C -1.390 174.633 176.117 -0.156 0.000 1.197 532 I CA -1.473 59.755 61.300 -0.120 0.000 1.432 532 I CB -0.381 37.571 38.000 -0.080 0.000 1.359 532 I HN 0.182 nan 8.210 nan 0.000 0.571 533 P HA 0.024 nan 4.420 nan 0.000 0.261 533 P C 0.535 177.740 177.300 -0.159 0.000 1.183 533 P CA 0.135 63.065 63.100 -0.283 0.000 0.761 533 P CB 0.476 31.816 31.700 -0.600 0.000 0.785 534 S N 2.570 118.216 115.700 -0.092 0.000 2.368 534 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 534 S C 1.848 176.451 174.600 0.006 0.000 1.030 534 S CA 1.370 59.547 58.200 -0.038 0.000 0.999 534 S CB -0.539 62.638 63.200 -0.038 0.000 0.844 534 S HN 0.529 nan 8.310 nan 0.000 0.459 535 Q N 1.077 120.877 119.800 0.001 0.000 2.124 535 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 535 Q C 2.008 178.056 176.000 0.079 0.000 0.977 535 Q CA 1.046 56.888 55.803 0.066 0.000 0.850 535 Q CB -0.573 28.198 28.738 0.055 0.000 0.901 535 Q HN 0.447 nan 8.270 nan 0.000 0.429 536 L N -0.325 120.898 121.223 0.000 0.000 2.093 536 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 536 L C 1.904 178.780 176.870 0.010 0.000 1.085 536 L CA 1.450 56.288 54.840 -0.003 0.000 0.755 536 L CB -0.388 41.626 42.059 -0.075 0.000 0.904 536 L HN 0.334 nan 8.230 nan 0.000 0.435 537 I N -1.565 119.014 120.570 0.015 0.000 2.113 537 I HA -0.331 3.839 4.170 -0.000 0.000 0.238 537 I C 2.329 178.499 176.117 0.088 0.000 1.070 537 I CA 1.739 63.061 61.300 0.037 0.000 1.332 537 I CB -0.570 37.456 38.000 0.042 0.000 1.044 537 I HN 0.257 nan 8.210 nan 0.000 0.402 538 F N 2.310 122.248 119.950 -0.021 0.000 2.046 538 F HA -0.321 4.206 4.527 -0.000 0.000 0.297 538 F C 2.440 178.237 175.800 -0.006 0.000 1.123 538 F CA 2.144 60.138 58.000 -0.010 0.000 1.199 538 F CB -0.712 38.282 39.000 -0.009 0.000 0.972 538 F HN 0.094 nan 8.300 nan 0.000 0.474 539 N N 0.799 119.505 118.700 0.011 0.000 2.021 539 N HA -0.255 4.485 4.740 -0.000 0.000 0.198 539 N C 1.831 177.258 175.510 -0.138 0.000 1.041 539 N CA 2.467 55.465 53.050 -0.086 0.000 0.862 539 N CB -0.903 37.600 38.487 0.026 0.000 1.048 539 N HN 0.418 nan 8.380 nan 0.000 0.427 540 A N -0.180 122.593 122.820 -0.078 0.000 1.929 540 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 540 A C 2.198 179.723 177.584 -0.098 0.000 1.176 540 A CA 1.814 53.804 52.037 -0.077 0.000 0.628 540 A CB -0.848 18.122 19.000 -0.049 0.000 0.816 540 A HN 0.551 nan 8.150 nan 0.000 0.444 541 Q N 0.369 120.107 119.800 -0.103 0.000 1.975 541 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 541 Q C 2.057 177.975 176.000 -0.137 0.000 0.990 541 Q CA 2.786 58.533 55.803 -0.093 0.000 0.845 541 Q CB -0.769 27.932 28.738 -0.061 0.000 0.913 541 Q HN 0.509 nan 8.270 nan 0.000 0.420 542 A N 0.656 123.311 122.820 -0.275 0.000 1.884 542 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 542 A C 2.108 179.602 177.584 -0.150 0.000 1.197 542 A CA 1.885 53.749 52.037 -0.288 0.000 0.637 542 A CB -1.348 17.333 19.000 -0.531 0.000 0.827 542 A HN 0.575 nan 8.150 nan 0.000 0.450 543 L N -0.070 121.068 121.223 -0.142 0.000 2.064 543 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 543 L C 2.247 179.106 176.870 -0.018 0.000 1.077 543 L CA 2.899 57.695 54.840 -0.074 0.000 0.766 543 L CB -0.706 41.306 42.059 -0.079 0.000 0.890 543 L HN 0.561 nan 8.230 nan 0.000 0.435 544 K N -1.147 119.240 120.400 -0.021 0.000 2.044 544 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 544 K C 1.775 178.439 176.600 0.107 0.000 1.049 544 K CA 1.245 57.565 56.287 0.054 0.000 0.945 544 K CB -0.150 32.363 32.500 0.022 0.000 0.724 544 K HN 0.388 nan 8.250 nan 0.000 0.440 545 D N 0.695 121.117 120.400 0.036 0.000 2.158 545 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 545 D C 1.983 178.308 176.300 0.041 0.000 0.995 545 D CA 1.183 55.203 54.000 0.032 0.000 0.846 545 D CB -0.138 40.660 40.800 -0.002 0.000 0.941 545 D HN 0.225 nan 8.370 nan 0.000 0.456 546 R N 0.053 120.574 120.500 0.035 0.000 2.083 546 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 546 R C 2.397 178.751 176.300 0.090 0.000 1.137 546 R CA 1.262 57.386 56.100 0.040 0.000 0.951 546 R CB -0.872 29.441 30.300 0.021 0.000 0.851 546 R HN 0.231 nan 8.270 nan 0.000 0.434 547 Y N 1.534 121.829 120.300 -0.010 0.000 2.089 547 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 547 Y C 1.714 177.638 175.900 0.041 0.000 1.139 547 Y CA 2.263 60.369 58.100 0.009 0.000 1.123 547 Y CB -0.390 38.066 38.460 -0.007 0.000 0.980 547 Y HN 0.245 nan 8.280 nan 0.000 0.493 548 E N -0.205 119.976 120.200 -0.032 0.000 2.219 548 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 548 E C 2.352 178.915 176.600 -0.061 0.000 0.998 548 E CA 0.743 57.080 56.400 -0.105 0.000 0.818 548 E CB -0.549 29.168 29.700 0.028 0.000 0.741 548 E HN 0.712 nan 8.360 nan 0.000 0.477 549 G N 2.431 111.212 108.800 -0.032 0.000 2.469 549 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 549 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 549 G C 1.304 176.175 174.900 -0.049 0.000 1.150 549 G CA 1.163 46.248 45.100 -0.025 0.000 0.763 549 G HN 0.272 nan 8.290 nan 0.000 0.561 550 N N -0.929 117.725 118.700 -0.076 0.000 2.236 550 N HA 0.069 4.809 4.740 -0.000 0.000 0.196 550 N C 1.212 176.646 175.510 -0.128 0.000 1.114 550 N CA 0.001 52.999 53.050 -0.086 0.000 0.859 550 N CB -0.090 38.362 38.487 -0.059 0.000 0.982 550 N HN 0.526 nan 8.380 nan 0.000 0.493 551 Y N 1.305 121.465 120.300 -0.233 0.000 2.476 551 Y HA 0.344 4.894 4.550 -0.000 0.000 0.283 551 Y C 0.585 176.405 175.900 -0.133 0.000 1.109 551 Y CA -0.029 57.937 58.100 -0.222 0.000 1.246 551 Y CB 0.321 38.575 38.460 -0.344 0.000 1.068 551 Y HN -0.164 nan 8.280 nan 0.000 0.552 552 L N 0.000 121.162 121.223 -0.101 0.000 2.949 552 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 552 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 552 L CB 0.000 42.071 42.059 0.020 0.000 0.961 552 L HN 0.000 nan 8.230 nan 0.000 0.502