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 2bcj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELDQLRQEA EQLKNQIRDA RKACADATLS QITNNIDPVG RIQMRTRRTL DATA SEQUENCE RGHLAKIYAM HWGTDSRLLV SASQDGKLII WDSYTTNKVH AIPLRSSWVM DATA SEQUENCE TCAYAPSGNY VACGGLDNIC SIYNLKTREG NVRVSRELAG HTGYLSCCRF DATA SEQUENCE LDDNQIVTSS GDTTCALWDI ETGQQTTTFT GHTGDVMSLS LAPDTRLFVS DATA SEQUENCE GACDASAKLW DVREGMCRQT FTGHESDINA ICFFPNGNAF ATGSDDATCR DATA SEQUENCE LFDLRADQEL MTYSHDNIIC GITSVSFSKS GRLLLAGYDD FNCNVWDALK DATA SEQUENCE ADRAGVLAGH DNRVSCLGVT DDGMAVATGS WDSFLKIWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 3 E N 0.281 120.478 120.200 -0.005 0.000 2.110 3 E HA -0.110 4.240 4.350 0.000 0.000 0.193 3 E C 1.862 178.458 176.600 -0.006 0.000 0.988 3 E CA 1.565 57.962 56.400 -0.006 0.000 0.804 3 E CB -0.100 29.597 29.700 -0.005 0.000 0.745 3 E HN 0.398 nan 8.360 nan 0.000 0.458 4 L N 0.876 122.096 121.223 -0.005 0.000 2.307 4 L HA -0.012 4.329 4.340 0.000 0.000 0.211 4 L C 1.767 178.634 176.870 -0.006 0.000 1.099 4 L CA 1.457 56.294 54.840 -0.006 0.000 0.816 4 L CB 0.035 42.091 42.059 -0.004 0.000 0.952 4 L HN 0.077 nan 8.230 nan 0.000 0.455 5 D N -0.925 119.472 120.400 -0.005 0.000 2.213 5 D HA -0.186 4.454 4.640 0.000 0.000 0.205 5 D C 1.927 178.223 176.300 -0.007 0.000 0.961 5 D CA 1.045 55.042 54.000 -0.006 0.000 0.853 5 D CB 0.273 41.070 40.800 -0.005 0.000 0.967 5 D HN 0.657 nan 8.370 nan 0.000 0.496 6 Q N 0.015 119.811 119.800 -0.007 0.000 2.167 6 Q HA -0.136 4.205 4.340 0.000 0.000 0.202 6 Q C 2.147 178.142 176.000 -0.009 0.000 0.970 6 Q CA 0.834 56.632 55.803 -0.008 0.000 0.855 6 Q CB -0.347 28.386 28.738 -0.008 0.000 0.911 6 Q HN 0.175 nan 8.270 nan 0.000 0.438 7 L N 0.740 121.958 121.223 -0.009 0.000 2.240 7 L HA 0.054 4.394 4.340 0.000 0.000 0.211 7 L C 2.520 179.383 176.870 -0.012 0.000 1.106 7 L CA 1.416 56.249 54.840 -0.011 0.000 0.793 7 L CB -0.329 41.724 42.059 -0.010 0.000 0.927 7 L HN 0.169 nan 8.230 nan 0.000 0.446 8 R N -1.498 118.996 120.500 -0.010 0.000 2.093 8 R HA -0.086 4.255 4.340 0.000 0.000 0.224 8 R C 2.042 178.336 176.300 -0.011 0.000 1.101 8 R CA 0.942 57.036 56.100 -0.010 0.000 0.979 8 R CB 0.081 30.376 30.300 -0.008 0.000 0.877 8 R HN 0.345 nan 8.270 nan 0.000 0.441 9 Q N 0.090 119.883 119.800 -0.010 0.000 2.245 9 Q HA -0.131 4.210 4.340 0.000 0.000 0.201 9 Q C 1.568 177.560 176.000 -0.013 0.000 0.955 9 Q CA 1.019 56.815 55.803 -0.011 0.000 0.870 9 Q CB 0.121 28.853 28.738 -0.009 0.000 0.945 9 Q HN 0.499 nan 8.270 nan 0.000 0.461 10 E N 0.530 120.722 120.200 -0.014 0.000 2.072 10 E HA -0.113 4.237 4.350 0.000 0.000 0.190 10 E C 1.817 178.405 176.600 -0.019 0.000 0.982 10 E CA 0.786 57.177 56.400 -0.016 0.000 0.803 10 E CB 0.138 29.828 29.700 -0.016 0.000 0.755 10 E HN 0.257 nan 8.360 nan 0.000 0.453 11 A N 1.383 124.191 122.820 -0.020 0.000 1.873 11 A HA -0.243 4.077 4.320 0.000 0.000 0.218 11 A C 1.855 179.425 177.584 -0.024 0.000 1.193 11 A CA 1.893 53.916 52.037 -0.023 0.000 0.629 11 A CB -0.563 18.424 19.000 -0.021 0.000 0.826 11 A HN 0.305 nan 8.150 nan 0.000 0.447 12 E N -0.772 119.416 120.200 -0.020 0.000 2.482 12 E HA -0.075 4.276 4.350 0.000 0.000 0.196 12 E C 2.033 178.622 176.600 -0.019 0.000 1.047 12 E CA 0.506 56.895 56.400 -0.019 0.000 0.869 12 E CB 0.023 29.714 29.700 -0.015 0.000 0.836 12 E HN 0.751 nan 8.360 nan 0.000 0.520 13 Q N 0.105 119.893 119.800 -0.020 0.000 2.200 13 Q HA 0.062 4.402 4.340 0.000 0.000 0.197 13 Q C 2.170 178.156 176.000 -0.024 0.000 0.953 13 Q CA 0.335 56.126 55.803 -0.020 0.000 0.851 13 Q CB 0.113 28.841 28.738 -0.017 0.000 0.938 13 Q HN 0.253 nan 8.270 nan 0.000 0.488 14 L N 1.160 122.367 121.223 -0.027 0.000 2.127 14 L HA -0.241 4.100 4.340 0.000 0.000 0.211 14 L C 2.357 179.204 176.870 -0.039 0.000 1.089 14 L CA 1.246 56.066 54.840 -0.033 0.000 0.757 14 L CB -0.074 41.964 42.059 -0.035 0.000 0.899 14 L HN 0.169 nan 8.230 nan 0.000 0.434 15 K N -0.237 120.141 120.400 -0.037 0.000 2.025 15 K HA -0.168 4.152 4.320 0.000 0.000 0.207 15 K C 1.650 178.228 176.600 -0.037 0.000 1.049 15 K CA 1.746 58.008 56.287 -0.041 0.000 0.933 15 K CB 0.075 32.553 32.500 -0.035 0.000 0.714 15 K HN 0.273 nan 8.250 nan 0.000 0.438 16 N N 0.542 119.225 118.700 -0.029 0.000 2.459 16 N HA -0.119 4.622 4.740 0.000 0.000 0.181 16 N C 1.347 176.841 175.510 -0.026 0.000 1.046 16 N CA 0.547 53.582 53.050 -0.025 0.000 0.904 16 N CB 0.109 38.585 38.487 -0.020 0.000 0.964 16 N HN 0.275 nan 8.380 nan 0.000 0.444 17 Q N 0.238 120.021 119.800 -0.029 0.000 2.167 17 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 17 Q C 1.615 177.594 176.000 -0.034 0.000 0.970 17 Q CA 0.878 56.664 55.803 -0.029 0.000 0.855 17 Q CB 0.068 28.788 28.738 -0.029 0.000 0.911 17 Q HN 0.400 nan 8.270 nan 0.000 0.438 18 I N -0.113 120.432 120.570 -0.043 0.000 2.406 18 I HA -0.217 3.953 4.170 0.000 0.000 0.249 18 I C 2.310 178.401 176.117 -0.044 0.000 1.122 18 I CA 0.784 62.052 61.300 -0.053 0.000 1.431 18 I CB -0.095 37.861 38.000 -0.073 0.000 1.087 18 I HN 0.114 nan 8.210 nan 0.000 0.424 19 R N 0.643 121.121 120.500 -0.036 0.000 2.092 19 R HA -0.152 4.188 4.340 0.000 0.000 0.231 19 R C 1.660 177.948 176.300 -0.021 0.000 1.119 19 R CA 1.496 57.580 56.100 -0.027 0.000 0.970 19 R CB -0.267 30.020 30.300 -0.022 0.000 0.864 19 R HN 0.319 nan 8.270 nan 0.000 0.440 20 D N 0.360 120.747 120.400 -0.021 0.000 2.194 20 D HA -0.033 4.608 4.640 0.000 0.000 0.204 20 D C 1.695 177.984 176.300 -0.017 0.000 0.964 20 D CA 1.177 55.166 54.000 -0.018 0.000 0.846 20 D CB -0.149 40.641 40.800 -0.017 0.000 0.962 20 D HN 0.210 nan 8.370 nan 0.000 0.490 21 A N 0.544 123.351 122.820 -0.021 0.000 2.015 21 A HA -0.138 4.183 4.320 0.000 0.000 0.219 21 A C 2.092 179.667 177.584 -0.015 0.000 1.163 21 A CA 1.091 53.117 52.037 -0.020 0.000 0.646 21 A CB -0.233 18.751 19.000 -0.026 0.000 0.806 21 A HN 0.098 nan 8.150 nan 0.000 0.448 22 R N -0.594 119.897 120.500 -0.016 0.000 2.075 22 R HA 0.069 4.410 4.340 0.000 0.000 0.220 22 R C 2.049 178.346 176.300 -0.005 0.000 1.118 22 R CA 1.072 57.169 56.100 -0.007 0.000 0.986 22 R CB -0.215 30.082 30.300 -0.005 0.000 0.884 22 R HN 0.376 nan 8.270 nan 0.000 0.439 23 K N 0.707 121.102 120.400 -0.009 0.000 2.211 23 K HA -0.098 4.222 4.320 0.000 0.000 0.204 23 K C 2.054 178.648 176.600 -0.010 0.000 1.047 23 K CA 1.265 57.546 56.287 -0.010 0.000 0.935 23 K CB -0.104 32.389 32.500 -0.011 0.000 0.728 23 K HN 0.151 nan 8.250 nan 0.000 0.452 24 A N 0.883 123.697 122.820 -0.010 0.000 1.933 24 A HA -0.191 4.129 4.320 0.000 0.000 0.218 24 A C 2.338 179.918 177.584 -0.008 0.000 1.175 24 A CA 1.512 53.543 52.037 -0.009 0.000 0.628 24 A CB -0.810 18.185 19.000 -0.009 0.000 0.814 24 A HN 0.423 nan 8.150 nan 0.000 0.444 25 C N -0.714 118.583 119.300 -0.006 0.000 2.446 25 C HA 0.312 4.772 4.460 0.000 0.000 0.279 25 C C 2.088 177.073 174.990 -0.009 0.000 1.366 25 C CA -0.114 58.901 59.018 -0.004 0.000 1.763 25 C CB -1.401 26.340 27.740 0.002 0.000 1.929 25 C HN 0.641 nan 8.230 nan 0.000 0.509 26 A N 2.187 125.001 122.820 -0.010 0.000 3.052 26 A HA 0.141 4.462 4.320 0.000 0.000 0.266 26 A C 1.209 178.783 177.584 -0.018 0.000 1.855 26 A CA 0.485 52.512 52.037 -0.016 0.000 1.473 26 A CB -0.465 18.525 19.000 -0.017 0.000 1.038 26 A HN 0.718 nan 8.150 nan 0.000 0.619 27 D N 0.873 121.263 120.400 -0.018 0.000 2.216 27 D HA 0.267 4.907 4.640 0.000 0.000 0.208 27 D C 0.727 177.015 176.300 -0.021 0.000 0.960 27 D CA 1.169 55.159 54.000 -0.017 0.000 0.861 27 D CB -0.064 40.727 40.800 -0.014 0.000 0.985 27 D HN 0.473 nan 8.370 nan 0.000 0.493 28 A N -0.049 122.756 122.820 -0.025 0.000 2.515 28 A HA 0.642 4.962 4.320 0.000 0.000 0.296 28 A C -0.128 177.432 177.584 -0.039 0.000 1.094 28 A CA -0.352 51.667 52.037 -0.029 0.000 0.718 28 A CB 1.385 20.369 19.000 -0.026 0.000 1.307 28 A HN 0.174 nan 8.150 nan 0.000 0.408 29 T N -1.049 113.477 114.554 -0.046 0.000 2.912 29 T HA 0.441 4.791 4.350 0.000 0.000 0.280 29 T C 0.869 175.530 174.700 -0.065 0.000 0.989 29 T CA -0.268 61.794 62.100 -0.063 0.000 0.995 29 T CB 0.802 69.626 68.868 -0.072 0.000 1.077 29 T HN 0.900 nan 8.240 nan 0.000 0.531 30 L N 1.099 122.272 121.223 -0.085 0.000 2.217 30 L HA 0.103 4.443 4.340 0.000 0.000 0.211 30 L C 2.522 179.353 176.870 -0.066 0.000 1.107 30 L CA 1.546 56.339 54.840 -0.079 0.000 0.783 30 L CB -1.123 40.874 42.059 -0.103 0.000 0.919 30 L HN 0.823 nan 8.230 nan 0.000 0.442 31 S N -0.798 114.855 115.700 -0.078 0.000 2.402 31 S HA -0.181 4.289 4.470 0.000 0.000 0.229 31 S C 1.808 176.385 174.600 -0.039 0.000 1.021 31 S CA 1.221 59.384 58.200 -0.061 0.000 0.974 31 S CB -0.157 62.998 63.200 -0.075 0.000 0.800 31 S HN 0.575 nan 8.310 nan 0.000 0.484 32 Q N 0.661 120.437 119.800 -0.040 0.000 2.016 32 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 32 Q C 2.141 178.128 176.000 -0.022 0.000 0.978 32 Q CA 1.323 57.109 55.803 -0.028 0.000 0.833 32 Q CB -0.347 28.374 28.738 -0.029 0.000 0.895 32 Q HN 0.472 nan 8.270 nan 0.000 0.427 33 I N 0.722 121.277 120.570 -0.026 0.000 2.264 33 I HA -0.261 3.909 4.170 0.000 0.000 0.248 33 I C 2.265 178.375 176.117 -0.012 0.000 1.111 33 I CA 1.564 62.852 61.300 -0.020 0.000 1.382 33 I CB -0.344 37.641 38.000 -0.026 0.000 1.060 33 I HN 0.362 nan 8.210 nan 0.000 0.418 34 T N -3.075 111.472 114.554 -0.012 0.000 3.107 34 T HA 0.080 4.430 4.350 0.000 0.000 0.249 34 T C 1.546 176.250 174.700 0.006 0.000 1.096 34 T CA 0.024 62.125 62.100 0.002 0.000 1.012 34 T CB -0.300 68.574 68.868 0.009 0.000 0.977 34 T HN 0.144 nan 8.240 nan 0.000 0.527 35 N N 2.651 121.350 118.700 -0.001 0.000 2.091 35 N HA -0.145 4.596 4.740 0.000 0.000 0.193 35 N C 1.810 177.324 175.510 0.005 0.000 1.021 35 N CA 1.248 54.299 53.050 0.001 0.000 0.862 35 N CB -0.526 37.959 38.487 -0.003 0.000 1.018 35 N HN 0.413 nan 8.380 nan 0.000 0.429 36 N N 1.164 119.867 118.700 0.005 0.000 2.171 36 N HA -0.039 4.702 4.740 0.000 0.000 0.184 36 N C 0.504 176.020 175.510 0.010 0.000 1.021 36 N CA 0.086 53.140 53.050 0.006 0.000 0.854 36 N CB -0.065 38.424 38.487 0.004 0.000 0.994 36 N HN 0.402 nan 8.380 nan 0.000 0.426 37 I N 0.317 120.895 120.570 0.014 0.000 2.872 37 I HA 0.009 4.180 4.170 0.000 0.000 0.291 37 I C -0.678 175.452 176.117 0.021 0.000 1.216 37 I CA -0.366 60.946 61.300 0.019 0.000 1.424 37 I CB 0.186 38.201 38.000 0.025 0.000 1.351 37 I HN -0.132 nan 8.210 nan 0.000 0.592 38 D N 7.098 127.510 120.400 0.020 0.000 2.425 38 D HA 0.229 4.869 4.640 0.000 0.000 0.247 38 D C -2.026 174.289 176.300 0.025 0.000 1.147 38 D CA -0.690 53.322 54.000 0.019 0.000 0.879 38 D CB 0.259 41.069 40.800 0.017 0.000 1.179 38 D HN 0.472 nan 8.370 nan 0.000 0.456 39 P HA -0.098 nan 4.420 nan 0.000 0.267 39 P C 0.913 178.230 177.300 0.029 0.000 1.195 39 P CA -0.223 62.894 63.100 0.028 0.000 0.773 39 P CB 0.669 32.381 31.700 0.019 0.000 0.837 40 V N 1.104 121.040 119.914 0.036 0.000 3.041 40 V HA 0.096 4.217 4.120 0.000 0.000 0.260 40 V C 1.078 177.183 176.094 0.018 0.000 1.105 40 V CA 2.234 64.554 62.300 0.034 0.000 1.125 40 V CB -1.236 30.616 31.823 0.048 0.000 0.730 40 V HN 1.035 nan 8.190 nan 0.000 0.479 41 G N 0.344 109.151 108.800 0.011 0.000 2.484 41 G HA2 -0.219 3.742 3.960 0.000 0.000 0.225 41 G HA3 -0.219 3.742 3.960 0.000 0.000 0.225 41 G C -0.226 174.667 174.900 -0.012 0.000 1.250 41 G CA -0.006 45.093 45.100 -0.000 0.000 0.926 41 G HN 0.519 nan 8.290 nan 0.000 0.581 42 R N 0.001 120.491 120.500 -0.016 0.000 2.360 42 R HA 0.475 4.815 4.340 0.000 0.000 0.318 42 R C -0.104 176.183 176.300 -0.023 0.000 0.950 42 R CA -0.877 55.206 56.100 -0.029 0.000 0.837 42 R CB 1.124 31.407 30.300 -0.029 0.000 1.165 42 R HN 0.354 nan 8.270 nan 0.000 0.458 43 I N 3.977 124.527 120.570 -0.033 0.000 2.227 43 I HA 0.050 4.220 4.170 0.000 0.000 0.297 43 I C 0.307 176.412 176.117 -0.020 0.000 1.173 43 I CA 0.063 61.350 61.300 -0.022 0.000 1.356 43 I CB 0.201 38.183 38.000 -0.030 0.000 1.485 43 I HN 0.440 nan 8.210 nan 0.000 0.604 44 Q N 4.683 124.482 119.800 -0.002 0.000 2.300 44 Q HA 0.204 4.544 4.340 0.000 0.000 0.262 44 Q C -0.294 175.736 176.000 0.051 0.000 1.109 44 Q CA 0.014 55.827 55.803 0.017 0.000 0.905 44 Q CB 1.310 30.057 28.738 0.015 0.000 1.280 44 Q HN 0.478 nan 8.270 nan 0.000 0.426 45 M N 2.812 122.463 119.600 0.086 0.000 2.423 45 M HA 0.353 4.834 4.480 0.000 0.000 0.335 45 M C -0.630 175.848 176.300 0.297 0.000 1.177 45 M CA -0.008 55.402 55.300 0.183 0.000 1.038 45 M CB 1.308 34.008 32.600 0.166 0.000 1.641 45 M HN 0.301 nan 8.290 nan 0.000 0.455 46 R N 1.205 121.869 120.500 0.274 0.000 2.670 46 R HA 0.468 4.808 4.340 0.000 0.000 0.289 46 R C -0.964 175.287 176.300 -0.083 0.000 0.965 46 R CA -0.770 55.401 56.100 0.119 0.000 0.899 46 R CB 1.846 32.160 30.300 0.024 0.000 1.173 46 R HN 0.628 nan 8.270 nan 0.000 0.456 47 T N 4.341 118.608 114.554 -0.479 0.000 2.771 47 T HA 0.069 4.419 4.350 0.000 0.000 0.277 47 T C 1.211 175.643 174.700 -0.447 0.000 0.919 47 T CA -0.203 61.360 62.100 -0.894 0.000 1.163 47 T CB 0.382 68.701 68.868 -0.915 0.000 0.876 47 T HN 0.218 nan 8.240 nan 0.000 0.545 48 R N 2.296 122.593 120.500 -0.339 0.000 2.057 48 R HA 0.166 4.506 4.340 0.000 0.000 0.224 48 R C 0.901 177.100 176.300 -0.168 0.000 1.136 48 R CA 0.948 56.944 56.100 -0.174 0.000 0.968 48 R CB 0.063 30.320 30.300 -0.072 0.000 0.863 48 R HN 0.422 nan 8.270 nan 0.000 0.433 49 R N 0.146 120.534 120.500 -0.187 0.000 2.873 49 R HA 0.476 4.816 4.340 0.000 0.000 0.264 49 R C -0.529 175.640 176.300 -0.218 0.000 1.026 49 R CA -0.428 55.586 56.100 -0.144 0.000 1.002 49 R CB 1.750 32.019 30.300 -0.052 0.000 1.174 49 R HN -0.066 nan 8.270 nan 0.000 0.488 50 T N 1.629 116.078 114.554 -0.175 0.000 2.886 50 T HA 0.456 4.806 4.350 0.000 0.000 0.292 50 T C -0.251 174.371 174.700 -0.131 0.000 1.012 50 T CA -0.627 61.362 62.100 -0.186 0.000 0.982 50 T CB 1.337 70.049 68.868 -0.259 0.000 1.018 50 T HN 0.227 nan 8.240 nan 0.000 0.451 51 L N 3.863 124.972 121.223 -0.190 0.000 2.321 51 L HA 0.450 4.791 4.340 0.000 0.000 0.272 51 L C 0.432 177.234 176.870 -0.113 0.000 1.050 51 L CA -0.631 53.961 54.840 -0.414 0.000 0.893 51 L CB 0.381 41.681 42.059 -1.265 0.000 1.272 51 L HN 0.359 nan 8.230 nan 0.000 0.435 52 R N 1.574 122.240 120.500 0.277 0.000 2.308 52 R HA 0.599 4.939 4.340 0.000 0.000 0.305 52 R C 0.745 177.356 176.300 0.519 0.000 1.053 52 R CA 0.193 56.577 56.100 0.474 0.000 0.957 52 R CB 1.545 32.064 30.300 0.364 0.000 1.022 52 R HN 0.779 nan 8.270 nan 0.000 0.461 53 G N 1.326 110.362 108.800 0.393 0.000 4.197 53 G HA2 -0.124 3.836 3.960 0.000 0.000 0.197 53 G HA3 -0.124 3.836 3.960 0.000 0.000 0.197 53 G C -0.266 174.667 174.900 0.055 0.000 1.033 53 G CA -0.553 44.658 45.100 0.185 0.000 0.876 53 G HN 0.515 nan 8.290 nan 0.000 0.314 54 H N 1.366 120.552 119.070 0.194 0.000 2.897 54 H HA 0.287 4.843 4.556 0.000 0.000 0.347 54 H C 1.435 176.714 175.328 -0.082 0.000 1.068 54 H CA 0.617 56.684 56.048 0.033 0.000 1.426 54 H CB 1.286 31.061 29.762 0.022 0.000 1.410 54 H HN 0.181 nan 8.280 nan 0.000 0.597 55 L N 1.388 122.640 121.223 0.048 0.000 2.529 55 L HA 0.253 4.593 4.340 0.000 0.000 0.223 55 L C 1.185 177.988 176.870 -0.112 0.000 1.113 55 L CA 0.446 55.258 54.840 -0.047 0.000 0.861 55 L CB 0.163 42.196 42.059 -0.044 0.000 1.012 55 L HN 0.531 nan 8.230 nan 0.000 0.461 56 A N -0.833 121.900 122.820 -0.145 0.000 2.765 56 A HA 0.472 4.793 4.320 0.000 0.000 0.305 56 A C -0.873 176.523 177.584 -0.314 0.000 1.229 56 A CA -0.735 51.166 52.037 -0.228 0.000 0.653 56 A CB 0.597 19.456 19.000 -0.235 0.000 1.375 56 A HN -0.050 nan 8.150 nan 0.000 0.540 57 K N 0.298 120.434 120.400 -0.440 0.000 2.550 57 K HA 0.120 4.441 4.320 0.000 0.000 0.280 57 K C -0.931 175.285 176.600 -0.639 0.000 0.987 57 K CA 0.959 56.882 56.287 -0.607 0.000 1.048 57 K CB -0.109 31.709 32.500 -1.135 0.000 0.879 57 K HN 0.401 nan 8.250 nan 0.000 0.491 58 I N 3.385 123.708 120.570 -0.412 0.000 2.331 58 I HA 0.068 4.239 4.170 0.000 0.000 0.292 58 I C 0.446 176.438 176.117 -0.209 0.000 0.998 58 I CA -0.288 60.805 61.300 -0.345 0.000 1.267 58 I CB 0.736 38.635 38.000 -0.169 0.000 1.386 58 I HN 0.658 nan 8.210 nan 0.000 0.476 59 Y N 4.535 124.835 120.300 0.001 0.000 2.479 59 Y HA 0.486 5.036 4.550 0.000 0.000 0.283 59 Y C 1.102 177.038 175.900 0.060 0.000 1.109 59 Y CA -0.146 58.004 58.100 0.083 0.000 1.239 59 Y CB 0.627 39.110 38.460 0.038 0.000 1.108 59 Y HN 0.660 nan 8.280 nan 0.000 0.548 60 A N 0.365 123.282 122.820 0.161 0.000 2.609 60 A HA 0.815 5.135 4.320 0.000 0.000 0.291 60 A C -1.305 176.337 177.584 0.097 0.000 1.096 60 A CA -0.642 51.467 52.037 0.120 0.000 0.684 60 A CB 1.542 20.608 19.000 0.111 0.000 1.282 60 A HN 0.154 nan 8.150 nan 0.000 0.412 61 M N -0.043 119.623 119.600 0.111 0.000 2.682 61 M HA 0.715 5.195 4.480 0.000 0.000 0.272 61 M C -1.080 175.343 176.300 0.206 0.000 1.232 61 M CA -0.176 55.193 55.300 0.116 0.000 0.849 61 M CB 1.608 34.224 32.600 0.027 0.000 1.695 61 M HN 0.876 nan 8.290 nan 0.000 0.481 62 H N -0.106 119.002 119.070 0.063 0.000 3.099 62 H HA 0.349 4.905 4.556 0.000 0.000 0.342 62 H C -1.965 173.470 175.328 0.179 0.000 1.054 62 H CA -0.562 55.578 56.048 0.154 0.000 1.328 62 H CB 1.218 31.111 29.762 0.219 0.000 1.876 62 H HN 0.888 nan 8.280 nan 0.000 0.495 63 W N 2.843 124.069 121.300 -0.124 0.000 2.137 63 W HA 0.292 4.952 4.660 0.001 0.000 0.344 63 W C 1.146 177.455 176.519 -0.350 0.000 1.286 63 W CA 0.534 57.787 57.345 -0.154 0.000 1.240 63 W CB 0.573 29.965 29.460 -0.113 0.000 1.141 63 W HN 0.643 nan 8.180 nan 0.000 0.579 64 G N 0.171 108.899 108.800 -0.120 0.000 2.572 64 G HA2 0.265 4.225 3.960 0.000 0.000 0.261 64 G HA3 0.265 4.225 3.960 0.000 0.000 0.261 64 G C 0.834 175.628 174.900 -0.177 0.000 1.197 64 G CA -0.082 44.720 45.100 -0.497 0.000 0.870 64 G HN 0.571 nan 8.290 nan 0.000 0.548 65 T N -1.536 112.917 114.554 -0.168 0.000 3.007 65 T HA -0.119 4.231 4.350 0.000 0.000 0.270 65 T C 1.530 176.177 174.700 -0.088 0.000 1.107 65 T CA 1.396 63.445 62.100 -0.085 0.000 1.118 65 T CB -0.069 68.772 68.868 -0.045 0.000 0.889 65 T HN 0.598 nan 8.240 nan 0.000 0.506 66 D N 1.298 121.627 120.400 -0.118 0.000 2.363 66 D HA -0.034 4.606 4.640 0.000 0.000 0.220 66 D C 0.536 176.780 176.300 -0.093 0.000 0.994 66 D CA 0.482 54.424 54.000 -0.097 0.000 0.890 66 D CB -0.633 40.101 40.800 -0.111 0.000 0.906 66 D HN 0.359 nan 8.370 nan 0.000 0.530 67 S N -0.757 114.892 115.700 -0.085 0.000 3.748 67 S HA -0.226 4.245 4.470 0.000 0.000 0.329 67 S C 0.758 175.314 174.600 -0.072 0.000 1.104 67 S CA 0.990 59.106 58.200 -0.139 0.000 0.954 67 S CB -1.568 61.534 63.200 -0.164 0.000 0.910 67 S HN 0.657 nan 8.310 nan 0.000 0.494 68 R N -0.962 119.562 120.500 0.041 0.000 3.353 68 R HA 0.319 4.659 4.340 0.000 0.000 0.123 68 R C -0.339 175.994 176.300 0.056 0.000 0.773 68 R CA -0.096 55.919 56.100 -0.143 0.000 1.642 68 R CB 0.245 30.215 30.300 -0.551 0.000 1.666 68 R HN 0.383 nan 8.270 nan 0.000 0.485 69 L N 3.740 124.977 121.223 0.023 0.000 2.375 69 L HA 0.507 4.847 4.340 0.000 0.000 0.271 69 L C -0.542 176.387 176.870 0.099 0.000 1.107 69 L CA -0.787 54.099 54.840 0.077 0.000 0.806 69 L CB 1.498 43.588 42.059 0.051 0.000 1.146 69 L HN 0.223 nan 8.230 nan 0.000 0.447 70 L N 0.771 122.135 121.223 0.234 0.000 2.549 70 L HA 0.704 5.044 4.340 0.000 0.000 0.259 70 L C -0.544 176.534 176.870 0.347 0.000 0.934 70 L CA -1.102 53.853 54.840 0.193 0.000 0.865 70 L CB 1.567 43.368 42.059 -0.430 0.000 1.352 70 L HN 0.309 nan 8.230 nan 0.000 0.410 71 V N -0.038 120.077 119.914 0.334 0.000 2.904 71 V HA 0.934 5.055 4.120 0.000 0.000 0.305 71 V C 0.391 176.622 176.094 0.228 0.000 1.067 71 V CA 0.129 62.542 62.300 0.188 0.000 1.044 71 V CB 1.219 33.059 31.823 0.029 0.000 1.050 71 V HN 1.065 nan 8.190 nan 0.000 0.475 72 S N 1.002 116.867 115.700 0.276 0.000 2.566 72 S HA 0.835 5.305 4.470 0.000 0.000 0.273 72 S C -0.594 174.133 174.600 0.213 0.000 1.157 72 S CA -0.143 58.227 58.200 0.284 0.000 0.938 72 S CB 1.243 64.721 63.200 0.465 0.000 1.087 72 S HN 1.910 nan 8.310 nan 0.000 0.474 73 A N 1.784 124.645 122.820 0.068 0.000 2.312 73 A HA 0.917 5.238 4.320 0.000 0.000 0.326 73 A C 0.132 177.620 177.584 -0.159 0.000 1.172 73 A CA -0.628 51.404 52.037 -0.008 0.000 0.821 73 A CB 1.325 20.347 19.000 0.037 0.000 1.166 73 A HN 1.493 nan 8.150 nan 0.000 0.493 74 S N 0.216 115.772 115.700 -0.239 0.000 2.588 74 S HA 0.290 4.760 4.470 0.000 0.000 0.275 74 S C 0.657 175.138 174.600 -0.197 0.000 1.130 74 S CA -0.168 57.796 58.200 -0.393 0.000 0.855 74 S CB 1.617 64.300 63.200 -0.863 0.000 1.116 74 S HN 0.824 nan 8.310 nan 0.000 0.472 75 Q N 1.020 120.648 119.800 -0.287 0.000 2.248 75 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 75 Q C 0.853 176.737 176.000 -0.193 0.000 0.984 75 Q CA 2.457 58.153 55.803 -0.178 0.000 0.875 75 Q CB -0.367 28.172 28.738 -0.331 0.000 0.910 75 Q HN 0.833 nan 8.270 nan 0.000 0.433 76 D N -1.374 118.917 120.400 -0.182 0.000 2.390 76 D HA -0.019 4.621 4.640 0.000 0.000 0.235 76 D C 1.068 177.304 176.300 -0.108 0.000 1.040 76 D CA 0.948 54.871 54.000 -0.128 0.000 0.923 76 D CB -0.531 40.231 40.800 -0.063 0.000 0.886 76 D HN 0.456 nan 8.370 nan 0.000 0.532 77 G N -0.328 108.401 108.800 -0.119 0.000 2.162 77 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 77 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 77 G C 0.180 175.041 174.900 -0.066 0.000 0.976 77 G CA 0.476 45.513 45.100 -0.105 0.000 0.655 77 G HN 0.530 nan 8.290 nan 0.000 0.533 78 K N -0.835 119.545 120.400 -0.033 0.000 2.208 78 K HA 0.748 5.068 4.320 0.000 0.000 0.247 78 K C -0.815 175.806 176.600 0.035 0.000 0.953 78 K CA -1.049 55.234 56.287 -0.007 0.000 0.837 78 K CB 2.084 34.601 32.500 0.028 0.000 1.131 78 K HN 0.108 nan 8.250 nan 0.000 0.431 79 L N 3.928 125.131 121.223 -0.033 0.000 2.353 79 L HA 0.453 4.794 4.340 0.000 0.000 0.270 79 L C -1.350 175.488 176.870 -0.054 0.000 1.003 79 L CA -0.196 54.624 54.840 -0.035 0.000 0.862 79 L CB 0.670 42.608 42.059 -0.201 0.000 1.221 79 L HN 0.523 nan 8.230 nan 0.000 0.430 80 I N 5.285 125.879 120.570 0.040 0.000 2.437 80 I HA 0.392 4.562 4.170 0.000 0.000 0.298 80 I C -0.314 175.700 176.117 -0.171 0.000 0.984 80 I CA -0.557 60.611 61.300 -0.220 0.000 1.214 80 I CB 1.646 39.297 38.000 -0.580 0.000 1.365 80 I HN 0.440 nan 8.210 nan 0.000 0.469 81 I N 4.729 125.150 120.570 -0.248 0.000 2.339 81 I HA 0.252 4.423 4.170 0.000 0.000 0.290 81 I C -1.058 174.957 176.117 -0.170 0.000 0.994 81 I CA -0.430 60.834 61.300 -0.060 0.000 1.191 81 I CB 0.898 38.929 38.000 0.051 0.000 1.343 81 I HN 0.451 nan 8.210 nan 0.000 0.458 82 W N 4.308 125.618 121.300 0.017 0.000 2.570 82 W HA 0.324 4.984 4.660 0.000 0.000 0.337 82 W C 0.092 176.618 176.519 0.012 0.000 1.067 82 W CA -0.537 56.803 57.345 -0.008 0.000 1.229 82 W CB 0.604 30.042 29.460 -0.037 0.000 1.355 82 W HN 0.308 nan 8.180 nan 0.000 0.555 83 D N 0.899 121.437 120.400 0.231 0.000 2.456 83 D HA 0.077 4.718 4.640 0.000 0.000 0.219 83 D C 1.336 177.758 176.300 0.203 0.000 1.126 83 D CA 0.034 54.126 54.000 0.153 0.000 0.890 83 D CB 0.934 41.792 40.800 0.097 0.000 1.025 83 D HN 0.378 nan 8.370 nan 0.000 0.511 84 S N 3.519 119.335 115.700 0.194 0.000 2.387 84 S HA -0.256 4.214 4.470 0.000 0.000 0.230 84 S C 1.764 176.573 174.600 0.349 0.000 1.035 84 S CA 0.777 59.128 58.200 0.251 0.000 1.014 84 S CB -0.494 62.918 63.200 0.354 0.000 0.836 84 S HN 0.493 nan 8.310 nan 0.000 0.466 85 Y N 2.960 123.343 120.300 0.138 0.000 2.181 85 Y HA 0.007 4.557 4.550 0.001 0.000 0.288 85 Y C 3.134 179.078 175.900 0.072 0.000 1.146 85 Y CA 0.998 59.154 58.100 0.094 0.000 1.164 85 Y CB -1.371 37.138 38.460 0.081 0.000 0.982 85 Y HN 0.653 nan 8.280 nan 0.000 0.515 86 T N -5.815 108.888 114.554 0.248 0.000 3.023 86 T HA 0.137 4.488 4.350 0.000 0.000 0.253 86 T C 0.922 175.703 174.700 0.134 0.000 1.038 86 T CA 0.782 62.974 62.100 0.154 0.000 0.962 86 T CB -0.189 68.752 68.868 0.122 0.000 1.018 86 T HN 0.208 nan 8.240 nan 0.000 0.521 87 T N 1.457 116.116 114.554 0.174 0.000 7.578 87 T HA -0.172 4.178 4.350 0.000 0.000 0.299 87 T C 0.037 174.867 174.700 0.217 0.000 2.097 87 T CA 1.169 63.396 62.100 0.212 0.000 3.248 87 T CB -1.873 67.083 68.868 0.147 0.000 2.014 87 T HN 0.587 nan 8.240 nan 0.000 1.198 88 N N 1.876 120.654 118.700 0.129 0.000 2.518 88 N HA 0.334 5.074 4.740 0.000 0.000 0.283 88 N C -0.043 175.453 175.510 -0.024 0.000 1.119 88 N CA -0.181 52.892 53.050 0.038 0.000 0.983 88 N CB 0.793 39.288 38.487 0.012 0.000 1.139 88 N HN 0.405 nan 8.380 nan 0.000 0.465 89 K N 1.369 121.671 120.400 -0.163 0.000 2.263 89 K HA 0.198 4.518 4.320 0.000 0.000 0.282 89 K C 0.951 177.402 176.600 -0.248 0.000 1.089 89 K CA -0.365 55.729 56.287 -0.321 0.000 0.907 89 K CB 0.887 33.080 32.500 -0.512 0.000 1.148 89 K HN 0.242 nan 8.250 nan 0.000 0.470 90 V N 2.154 121.950 119.914 -0.198 0.000 2.490 90 V HA -0.185 3.935 4.120 0.000 0.000 0.250 90 V C 0.270 176.022 176.094 -0.569 0.000 1.061 90 V CA 1.226 63.362 62.300 -0.273 0.000 1.064 90 V CB -0.823 30.937 31.823 -0.105 0.000 0.670 90 V HN 0.728 nan 8.190 nan 0.000 0.461 91 H N -2.136 116.837 119.070 -0.161 0.000 3.046 91 H HA 0.687 5.243 4.556 0.001 0.000 0.363 91 H C -0.530 174.649 175.328 -0.248 0.000 1.203 91 H CA 0.053 55.999 56.048 -0.170 0.000 1.169 91 H CB 1.589 31.267 29.762 -0.139 0.000 1.851 91 H HN 0.070 nan 8.280 nan 0.000 0.546 92 A N 3.486 126.253 122.820 -0.088 0.000 2.842 92 A HA 0.408 4.728 4.320 0.000 0.000 0.339 92 A C -0.693 176.824 177.584 -0.111 0.000 1.177 92 A CA -0.438 51.502 52.037 -0.161 0.000 0.797 92 A CB -0.341 18.542 19.000 -0.195 0.000 1.094 92 A HN 0.604 nan 8.150 nan 0.000 0.474 93 I N 4.083 124.570 120.570 -0.138 0.000 2.352 93 I HA 0.267 4.437 4.170 0.000 0.000 0.290 93 I C -1.976 174.047 176.117 -0.156 0.000 1.036 93 I CA -1.817 59.381 61.300 -0.170 0.000 1.336 93 I CB 1.661 39.456 38.000 -0.343 0.000 1.407 93 I HN 0.389 nan 8.210 nan 0.000 0.497 94 P HA 0.343 nan 4.420 nan 0.000 0.284 94 P C -0.906 176.372 177.300 -0.037 0.000 1.253 94 P CA -0.366 62.697 63.100 -0.062 0.000 0.800 94 P CB 1.371 33.050 31.700 -0.035 0.000 0.961 95 L N 2.977 124.182 121.223 -0.030 0.000 2.352 95 L HA 0.443 4.784 4.340 0.000 0.000 0.269 95 L C 2.106 179.006 176.870 0.049 0.000 1.034 95 L CA -0.847 54.011 54.840 0.030 0.000 0.806 95 L CB 1.202 43.259 42.059 -0.005 0.000 1.244 95 L HN 0.292 nan 8.230 nan 0.000 0.447 96 R N -0.269 120.285 120.500 0.089 0.000 2.119 96 R HA 0.011 4.352 4.340 0.000 0.000 0.222 96 R C 0.543 176.870 176.300 0.045 0.000 1.088 96 R CA 0.534 56.668 56.100 0.056 0.000 0.984 96 R CB 0.105 30.437 30.300 0.054 0.000 0.884 96 R HN 0.541 nan 8.270 nan 0.000 0.447 97 S N -0.457 115.278 115.700 0.059 0.000 2.451 97 S HA 0.185 4.655 4.470 0.000 0.000 0.301 97 S C 0.636 175.243 174.600 0.011 0.000 1.116 97 S CA -0.666 57.579 58.200 0.075 0.000 1.093 97 S CB 1.860 65.138 63.200 0.129 0.000 1.017 97 S HN 0.042 nan 8.310 nan 0.000 0.482 98 S N 3.407 119.051 115.700 -0.093 0.000 2.515 98 S HA 0.030 4.500 4.470 0.000 0.000 0.231 98 S C 0.053 174.453 174.600 -0.334 0.000 0.987 98 S CA 0.445 58.473 58.200 -0.287 0.000 0.936 98 S CB -0.175 62.729 63.200 -0.493 0.000 0.766 98 S HN 0.860 nan 8.310 nan 0.000 0.528 99 W N 1.807 123.095 121.300 -0.020 0.000 2.676 99 W HA 0.465 5.125 4.660 -0.000 0.000 0.430 99 W C 0.067 176.554 176.519 -0.053 0.000 0.690 99 W CA -0.552 56.767 57.345 -0.044 0.000 2.297 99 W CB -0.107 29.320 29.460 -0.054 0.000 1.361 99 W HN -0.100 nan 8.180 nan 0.000 0.800 100 V N 2.489 122.472 119.914 0.115 0.000 2.614 100 V HA 0.086 4.207 4.120 0.000 0.000 0.291 100 V C 0.614 176.746 176.094 0.063 0.000 1.049 100 V CA 0.689 63.036 62.300 0.078 0.000 1.038 100 V CB 1.422 33.271 31.823 0.043 0.000 0.980 100 V HN 0.444 nan 8.190 nan 0.000 0.481 101 M N 4.103 123.712 119.600 0.016 0.000 2.251 101 M HA 0.254 4.734 4.480 0.000 0.000 0.308 101 M C 0.377 176.697 176.300 0.033 0.000 0.967 101 M CA 0.200 55.472 55.300 -0.046 0.000 1.103 101 M CB 1.207 33.724 32.600 -0.138 0.000 1.815 101 M HN 0.702 nan 8.290 nan 0.000 0.623 102 T N 0.097 114.672 114.554 0.035 0.000 2.868 102 T HA 0.641 4.991 4.350 0.000 0.000 0.306 102 T C -1.793 172.921 174.700 0.023 0.000 1.224 102 T CA -0.664 61.454 62.100 0.031 0.000 1.012 102 T CB 1.663 70.533 68.868 0.003 0.000 1.221 102 T HN 0.420 nan 8.240 nan 0.000 0.499 103 C N 1.050 120.366 119.300 0.028 0.000 3.239 103 C HA 1.018 5.478 4.460 0.000 0.000 0.317 103 C C -0.980 174.044 174.990 0.057 0.000 1.310 103 C CA -0.657 58.386 59.018 0.040 0.000 1.371 103 C CB 0.620 28.398 27.740 0.064 0.000 1.714 103 C HN 1.333 nan 8.230 nan 0.000 0.473 104 A N 1.023 123.918 122.820 0.124 0.000 2.550 104 A HA 0.584 4.904 4.320 0.000 0.000 0.282 104 A C -1.351 176.577 177.584 0.574 0.000 1.071 104 A CA -0.185 51.989 52.037 0.228 0.000 0.838 104 A CB 0.265 19.245 19.000 -0.034 0.000 1.361 104 A HN 1.141 nan 8.150 nan 0.000 0.408 105 Y N 1.922 122.623 120.300 0.669 0.000 2.620 105 Y HA 0.359 4.910 4.550 0.001 0.000 0.330 105 Y C 1.011 177.198 175.900 0.479 0.000 1.186 105 Y CA 0.791 59.153 58.100 0.437 0.000 1.467 105 Y CB 0.751 39.335 38.460 0.207 0.000 1.262 105 Y HN 0.920 nan 8.280 nan 0.000 0.550 106 A N 7.668 130.794 122.820 0.509 0.000 2.386 106 A HA 0.300 4.621 4.320 0.000 0.000 0.248 106 A C -1.669 176.006 177.584 0.152 0.000 1.082 106 A CA -1.179 50.890 52.037 0.052 0.000 0.789 106 A CB -0.009 18.573 19.000 -0.698 0.000 1.025 106 A HN 0.669 nan 8.150 nan 0.000 0.490 107 P HA -0.089 nan 4.420 nan 0.000 0.221 107 P C 1.413 178.713 177.300 0.001 0.000 1.150 107 P CA 1.637 64.771 63.100 0.057 0.000 0.800 107 P CB 0.016 31.760 31.700 0.074 0.000 0.787 108 S N -1.294 114.384 115.700 -0.036 0.000 2.423 108 S HA 0.058 4.529 4.470 0.000 0.000 0.231 108 S C 1.986 176.592 174.600 0.009 0.000 1.014 108 S CA 1.033 59.208 58.200 -0.041 0.000 0.965 108 S CB -1.558 61.576 63.200 -0.109 0.000 0.785 108 S HN 0.310 nan 8.310 nan 0.000 0.495 109 G N 1.944 110.783 108.800 0.065 0.000 2.225 109 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 109 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 109 G C 0.850 175.899 174.900 0.248 0.000 0.988 109 G CA 0.439 45.642 45.100 0.173 0.000 0.625 109 G HN 0.519 nan 8.290 nan 0.000 0.527 110 N N -0.456 118.341 118.700 0.163 0.000 2.251 110 N HA 0.109 4.849 4.740 0.000 0.000 0.181 110 N C 0.670 176.323 175.510 0.238 0.000 1.019 110 N CA 0.845 54.017 53.050 0.204 0.000 0.862 110 N CB 0.022 38.653 38.487 0.240 0.000 0.992 110 N HN 0.556 nan 8.380 nan 0.000 0.429 111 Y N 0.356 120.579 120.300 -0.129 0.000 2.420 111 Y HA 0.451 5.001 4.550 0.000 0.000 0.334 111 Y C 0.224 176.049 175.900 -0.125 0.000 1.094 111 Y CA -1.219 56.783 58.100 -0.163 0.000 1.126 111 Y CB 1.959 40.215 38.460 -0.339 0.000 1.217 111 Y HN -0.258 nan 8.280 nan 0.000 0.462 112 V N -0.235 119.764 119.914 0.142 0.000 2.876 112 V HA 0.994 5.114 4.120 0.000 0.000 0.312 112 V C -0.964 175.372 176.094 0.404 0.000 1.085 112 V CA -0.877 61.562 62.300 0.232 0.000 0.945 112 V CB 1.308 33.035 31.823 -0.160 0.000 1.017 112 V HN 0.846 nan 8.190 nan 0.000 0.428 113 A N 2.690 125.752 122.820 0.404 0.000 2.384 113 A HA 1.052 5.372 4.320 0.000 0.000 0.312 113 A C -0.083 177.532 177.584 0.052 0.000 1.113 113 A CA 0.008 52.138 52.037 0.155 0.000 0.779 113 A CB 1.529 20.405 19.000 -0.205 0.000 1.307 113 A HN 2.604 nan 8.150 nan 0.000 0.436 114 C N -1.255 118.065 119.300 0.034 0.000 3.314 114 C HA 1.058 5.518 4.460 0.000 0.000 0.344 114 C C 0.117 175.108 174.990 0.003 0.000 1.461 114 C CA 0.047 59.070 59.018 0.007 0.000 1.249 114 C CB 1.129 28.870 27.740 0.001 0.000 1.632 114 C HN 2.446 nan 8.230 nan 0.000 0.452 115 G N -1.099 107.705 108.800 0.007 0.000 2.349 115 G HA2 0.881 4.841 3.960 0.000 0.000 0.294 115 G HA3 0.881 4.841 3.960 0.000 0.000 0.294 115 G C -0.582 174.337 174.900 0.031 0.000 1.380 115 G CA 0.269 45.377 45.100 0.013 0.000 0.811 115 G HN 2.567 nan 8.290 nan 0.000 0.519 116 G N -1.892 106.938 108.800 0.050 0.000 2.512 116 G HA2 0.430 4.391 3.960 0.000 0.000 0.186 116 G HA3 0.430 4.391 3.960 0.000 0.000 0.186 116 G C 0.696 175.646 174.900 0.084 0.000 1.189 116 G CA -0.068 45.070 45.100 0.064 0.000 0.994 116 G HN 1.024 nan 8.290 nan 0.000 0.506 117 L N 1.969 123.236 121.223 0.073 0.000 2.450 117 L HA 0.004 4.344 4.340 0.000 0.000 0.224 117 L C 2.243 179.129 176.870 0.026 0.000 1.149 117 L CA 1.548 56.392 54.840 0.007 0.000 0.816 117 L CB -0.624 41.308 42.059 -0.212 0.000 0.932 117 L HN 0.672 nan 8.230 nan 0.000 0.449 118 D N -0.472 119.979 120.400 0.084 0.000 2.384 118 D HA -0.236 4.404 4.640 0.000 0.000 0.222 118 D C 0.327 176.659 176.300 0.053 0.000 0.976 118 D CA 0.600 54.644 54.000 0.074 0.000 0.915 118 D CB -0.506 40.345 40.800 0.086 0.000 0.896 118 D HN 0.269 nan 8.370 nan 0.000 0.523 119 N N -0.490 118.244 118.700 0.057 0.000 2.708 119 N HA -0.177 4.563 4.740 0.000 0.000 0.251 119 N C -0.785 174.770 175.510 0.074 0.000 1.123 119 N CA 0.700 53.790 53.050 0.068 0.000 0.739 119 N CB -1.483 37.045 38.487 0.068 0.000 1.113 119 N HN 0.504 nan 8.380 nan 0.000 0.561 120 I N -0.940 119.649 120.570 0.031 0.000 2.730 120 I HA 0.281 4.451 4.170 0.000 0.000 0.298 120 I C -0.054 176.018 176.117 -0.074 0.000 1.089 120 I CA -0.916 60.367 61.300 -0.028 0.000 1.041 120 I CB 2.248 40.230 38.000 -0.030 0.000 1.235 120 I HN 0.064 nan 8.210 nan 0.000 0.423 121 C N 4.770 123.950 119.300 -0.201 0.000 2.168 121 C HA 0.443 4.903 4.460 0.000 0.000 0.333 121 C C 0.449 175.320 174.990 -0.197 0.000 1.106 121 C CA -0.435 58.445 59.018 -0.230 0.000 1.574 121 C CB -1.339 26.157 27.740 -0.407 0.000 2.055 121 C HN 0.732 nan 8.230 nan 0.000 0.473 122 S N 6.053 121.711 115.700 -0.070 0.000 2.481 122 S HA 0.410 4.881 4.470 0.000 0.000 0.276 122 S C -0.245 174.382 174.600 0.044 0.000 1.247 122 S CA -0.237 57.948 58.200 -0.025 0.000 1.053 122 S CB 0.240 63.501 63.200 0.102 0.000 0.925 122 S HN 0.651 nan 8.310 nan 0.000 0.491 123 I N 3.668 124.218 120.570 -0.033 0.000 2.353 123 I HA 0.366 4.536 4.170 0.000 0.000 0.293 123 I C -0.528 175.550 176.117 -0.065 0.000 0.992 123 I CA -0.352 61.000 61.300 0.086 0.000 1.268 123 I CB 0.462 38.559 38.000 0.163 0.000 1.387 123 I HN 0.508 nan 8.210 nan 0.000 0.478 124 Y N 4.130 124.384 120.300 -0.078 0.000 2.446 124 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 124 Y C 0.261 175.926 175.900 -0.393 0.000 1.055 124 Y CA -0.780 57.200 58.100 -0.200 0.000 1.101 124 Y CB 1.452 39.813 38.460 -0.164 0.000 1.221 124 Y HN 0.454 nan 8.280 nan 0.000 0.460 125 N N 2.179 120.684 118.700 -0.324 0.000 2.417 125 N HA 0.336 5.076 4.740 0.000 0.000 0.274 125 N C -0.105 175.248 175.510 -0.261 0.000 0.987 125 N CA -0.203 52.561 53.050 -0.477 0.000 0.912 125 N CB 0.904 39.095 38.487 -0.494 0.000 1.177 125 N HN 0.688 nan 8.380 nan 0.000 0.490 126 L N 2.104 123.190 121.223 -0.228 0.000 2.127 126 L HA 0.166 4.506 4.340 0.000 0.000 0.203 126 L C 0.529 177.352 176.870 -0.077 0.000 1.080 126 L CA 0.724 55.419 54.840 -0.242 0.000 0.768 126 L CB -0.130 41.811 42.059 -0.197 0.000 0.924 126 L HN 0.347 nan 8.230 nan 0.000 0.444 127 K N 1.590 121.979 120.400 -0.019 0.000 2.150 127 K HA 0.215 4.535 4.320 0.000 0.000 0.261 127 K C -0.415 176.186 176.600 0.001 0.000 1.127 127 K CA -0.151 56.151 56.287 0.025 0.000 0.989 127 K CB 0.355 32.893 32.500 0.062 0.000 1.475 127 K HN 0.083 nan 8.250 nan 0.000 0.391 128 T N 0.899 115.446 114.554 -0.012 0.000 2.902 128 T HA 0.123 4.473 4.350 0.000 0.000 0.280 128 T C 1.348 176.050 174.700 0.002 0.000 0.992 128 T CA -0.867 61.221 62.100 -0.020 0.000 1.015 128 T CB 1.512 70.359 68.868 -0.034 0.000 1.044 128 T HN 0.399 nan 8.240 nan 0.000 0.520 129 R N 1.111 121.612 120.500 0.000 0.000 2.112 129 R HA -0.151 4.190 4.340 0.000 0.000 0.242 129 R C 1.576 177.879 176.300 0.006 0.000 1.137 129 R CA 1.966 58.069 56.100 0.005 0.000 0.944 129 R CB -0.426 29.875 30.300 0.002 0.000 0.857 129 R HN 0.744 nan 8.270 nan 0.000 0.435 130 E N -1.804 118.397 120.200 0.001 0.000 2.463 130 E HA 0.234 4.584 4.350 0.000 0.000 0.193 130 E C 0.683 177.288 176.600 0.009 0.000 1.041 130 E CA 0.468 56.870 56.400 0.003 0.000 0.879 130 E CB 0.650 30.349 29.700 -0.001 0.000 0.997 130 E HN 0.555 nan 8.360 nan 0.000 0.478 131 G N 1.091 109.899 108.800 0.014 0.000 2.168 131 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 131 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 131 G C 0.195 175.119 174.900 0.040 0.000 0.977 131 G CA 0.326 45.444 45.100 0.030 0.000 0.659 131 G HN 0.235 nan 8.290 nan 0.000 0.533 132 N N -0.799 117.912 118.700 0.017 0.000 2.364 132 N HA 0.513 5.254 4.740 0.000 0.000 0.264 132 N C 0.590 176.097 175.510 -0.005 0.000 1.263 132 N CA 0.312 53.372 53.050 0.017 0.000 0.959 132 N CB 0.904 39.392 38.487 0.002 0.000 1.204 132 N HN 0.639 nan 8.380 nan 0.000 0.550 133 V N -1.017 118.894 119.914 -0.005 0.000 2.258 133 V HA 0.466 4.586 4.120 0.000 0.000 0.258 133 V C 0.276 176.377 176.094 0.012 0.000 1.121 133 V CA -0.589 61.691 62.300 -0.034 0.000 0.942 133 V CB -0.495 31.304 31.823 -0.039 0.000 1.170 133 V HN 0.412 nan 8.190 nan 0.000 0.487 134 R N 2.830 123.298 120.500 -0.053 0.000 2.540 134 R HA 0.704 5.044 4.340 0.000 0.000 0.287 134 R C -0.924 175.237 176.300 -0.231 0.000 0.980 134 R CA -0.729 55.308 56.100 -0.104 0.000 0.966 134 R CB 2.165 32.405 30.300 -0.100 0.000 1.106 134 R HN 0.593 nan 8.270 nan 0.000 0.480 135 V N 3.540 123.245 119.914 -0.349 0.000 2.427 135 V HA 0.040 4.161 4.120 0.000 0.000 0.268 135 V C 0.964 176.848 176.094 -0.350 0.000 1.046 135 V CA 0.121 62.065 62.300 -0.593 0.000 0.970 135 V CB 1.284 32.723 31.823 -0.640 0.000 1.001 135 V HN 0.908 nan 8.190 nan 0.000 0.476 136 S N 4.258 119.762 115.700 -0.325 0.000 2.371 136 S HA 0.114 4.584 4.470 0.000 0.000 0.224 136 S C 0.886 175.422 174.600 -0.106 0.000 1.029 136 S CA 0.855 58.947 58.200 -0.180 0.000 0.978 136 S CB 0.015 63.118 63.200 -0.161 0.000 0.833 136 S HN 0.674 nan 8.310 nan 0.000 0.466 137 R N 0.604 121.028 120.500 -0.127 0.000 2.680 137 R HA 0.350 4.690 4.340 0.000 0.000 0.269 137 R C -1.670 174.552 176.300 -0.130 0.000 1.026 137 R CA -0.439 55.609 56.100 -0.087 0.000 0.889 137 R CB 1.344 31.630 30.300 -0.023 0.000 1.241 137 R HN 0.071 nan 8.270 nan 0.000 0.463 138 E N 3.212 123.347 120.200 -0.108 0.000 2.173 138 E HA 0.238 4.589 4.350 0.000 0.000 0.249 138 E C -0.247 176.266 176.600 -0.145 0.000 0.923 138 E CA -0.395 55.934 56.400 -0.117 0.000 0.754 138 E CB 0.985 30.639 29.700 -0.076 0.000 1.177 138 E HN 0.356 nan 8.360 nan 0.000 0.430 139 L N 2.478 123.527 121.223 -0.289 0.000 2.448 139 L HA 0.240 4.580 4.340 0.000 0.000 0.278 139 L C 0.508 177.084 176.870 -0.489 0.000 1.201 139 L CA -0.244 54.248 54.840 -0.580 0.000 1.036 139 L CB -0.122 41.220 42.059 -1.194 0.000 1.325 139 L HN 0.282 nan 8.230 nan 0.000 0.441 140 A N 1.683 124.447 122.820 -0.094 0.000 2.312 140 A HA 0.859 5.179 4.320 0.000 0.000 0.328 140 A C 0.825 178.593 177.584 0.308 0.000 1.158 140 A CA 0.427 52.510 52.037 0.076 0.000 0.821 140 A CB 1.536 20.568 19.000 0.053 0.000 1.170 140 A HN 0.761 nan 8.150 nan 0.000 0.490 141 G N -0.110 108.852 108.800 0.270 0.000 3.819 141 G HA2 -0.028 3.933 3.960 0.000 0.000 0.210 141 G HA3 -0.028 3.933 3.960 0.000 0.000 0.210 141 G C 0.131 175.102 174.900 0.118 0.000 1.018 141 G CA -0.337 44.887 45.100 0.207 0.000 0.882 141 G HN 0.784 nan 8.290 nan 0.000 0.377 142 H N 1.852 121.069 119.070 0.244 0.000 2.972 142 H HA 0.309 4.865 4.556 0.000 0.000 0.343 142 H C 1.579 176.940 175.328 0.055 0.000 1.054 142 H CA 1.451 57.576 56.048 0.128 0.000 1.412 142 H CB 1.554 31.390 29.762 0.123 0.000 1.385 142 H HN 0.371 nan 8.280 nan 0.000 0.600 143 T N 0.311 114.967 114.554 0.170 0.000 3.134 143 T HA 0.353 4.703 4.350 0.000 0.000 0.260 143 T C 0.804 175.518 174.700 0.024 0.000 1.027 143 T CA 0.038 62.183 62.100 0.074 0.000 0.913 143 T CB 0.199 69.094 68.868 0.045 0.000 1.046 143 T HN 0.606 nan 8.240 nan 0.000 0.553 144 G N 0.700 109.496 108.800 -0.007 0.000 2.708 144 G HA2 0.533 4.493 3.960 0.000 0.000 0.289 144 G HA3 0.533 4.493 3.960 0.000 0.000 0.289 144 G C -1.082 173.729 174.900 -0.149 0.000 1.416 144 G CA -1.268 43.758 45.100 -0.122 0.000 0.829 144 G HN 0.417 nan 8.290 nan 0.000 0.480 145 Y N -0.562 119.691 120.300 -0.078 0.000 2.712 145 Y HA 0.474 5.024 4.550 0.000 0.000 0.333 145 Y C 0.288 176.107 175.900 -0.134 0.000 1.225 145 Y CA -1.266 56.776 58.100 -0.096 0.000 1.499 145 Y CB 0.423 38.819 38.460 -0.107 0.000 1.288 145 Y HN 0.306 nan 8.280 nan 0.000 0.575 146 L N 4.740 126.000 121.223 0.062 0.000 2.369 146 L HA 0.143 4.484 4.340 0.000 0.000 0.279 146 L C 1.071 177.992 176.870 0.084 0.000 1.108 146 L CA 0.844 55.664 54.840 -0.033 0.000 0.852 146 L CB 0.536 42.578 42.059 -0.028 0.000 1.169 146 L HN 0.970 nan 8.230 nan 0.000 0.452 147 S N 2.663 118.396 115.700 0.056 0.000 2.492 147 S HA 0.170 4.641 4.470 0.000 0.000 0.218 147 S C 0.484 175.102 174.600 0.030 0.000 1.016 147 S CA 0.150 58.425 58.200 0.125 0.000 0.916 147 S CB -0.051 63.242 63.200 0.155 0.000 0.791 147 S HN 0.694 nan 8.310 nan 0.000 0.513 148 C N 0.515 119.804 119.300 -0.020 0.000 3.068 148 C HA 0.633 5.093 4.460 0.000 0.000 0.344 148 C C -1.733 173.210 174.990 -0.079 0.000 1.223 148 C CA -0.533 58.461 59.018 -0.039 0.000 1.153 148 C CB 0.711 28.439 27.740 -0.019 0.000 1.396 148 C HN 1.130 nan 8.230 nan 0.000 0.485 149 C N 3.899 123.131 119.300 -0.113 0.000 3.283 149 C HA 0.939 5.400 4.460 0.000 0.000 0.359 149 C C -1.434 173.430 174.990 -0.209 0.000 1.160 149 C CA -0.610 58.310 59.018 -0.165 0.000 1.232 149 C CB 1.607 29.230 27.740 -0.194 0.000 1.571 149 C HN 1.148 nan 8.230 nan 0.000 0.522 150 R N 1.175 121.547 120.500 -0.212 0.000 2.574 150 R HA 0.505 4.846 4.340 0.000 0.000 0.288 150 R C -1.363 174.880 176.300 -0.095 0.000 1.004 150 R CA -0.732 55.281 56.100 -0.146 0.000 0.895 150 R CB 1.425 31.683 30.300 -0.070 0.000 1.191 150 R HN 0.867 nan 8.270 nan 0.000 0.444 151 F N 2.663 122.648 119.950 0.057 0.000 2.538 151 F HA 0.048 4.575 4.527 0.000 0.000 0.371 151 F C 1.932 177.770 175.800 0.064 0.000 1.087 151 F CA 0.062 58.106 58.000 0.074 0.000 1.250 151 F CB 0.693 39.765 39.000 0.120 0.000 1.110 151 F HN 0.384 nan 8.300 nan 0.000 0.570 152 L N 1.641 123.013 121.223 0.250 0.000 2.127 152 L HA -0.013 4.327 4.340 0.000 0.000 0.203 152 L C 0.162 177.123 176.870 0.151 0.000 1.080 152 L CA 0.812 55.749 54.840 0.162 0.000 0.768 152 L CB -0.285 41.843 42.059 0.115 0.000 0.924 152 L HN 0.714 nan 8.230 nan 0.000 0.444 153 D N -4.506 115.993 120.400 0.164 0.000 3.103 153 D HA 0.041 4.681 4.640 0.000 0.000 0.337 153 D C 0.191 176.462 176.300 -0.047 0.000 1.356 153 D CA -0.625 53.404 54.000 0.048 0.000 0.951 153 D CB 0.017 40.831 40.800 0.024 0.000 1.438 153 D HN -0.334 nan 8.370 nan 0.000 0.562 154 D N -1.343 118.946 120.400 -0.184 0.000 2.219 154 D HA -0.071 4.569 4.640 0.000 0.000 0.205 154 D C 0.677 176.772 176.300 -0.342 0.000 0.970 154 D CA 1.094 54.832 54.000 -0.437 0.000 0.851 154 D CB 0.040 40.564 40.800 -0.460 0.000 0.943 154 D HN 0.279 nan 8.370 nan 0.000 0.488 155 N N -0.544 118.095 118.700 -0.102 0.000 2.184 155 N HA 0.049 4.789 4.740 0.000 0.000 0.206 155 N C -0.608 174.965 175.510 0.104 0.000 1.151 155 N CA 0.080 53.127 53.050 -0.004 0.000 0.878 155 N CB 0.804 39.285 38.487 -0.010 0.000 1.014 155 N HN 0.041 nan 8.380 nan 0.000 0.512 156 Q N 0.314 120.204 119.800 0.149 0.000 2.394 156 Q HA 0.505 4.845 4.340 0.000 0.000 0.273 156 Q C -1.462 174.668 176.000 0.216 0.000 1.089 156 Q CA -0.693 55.214 55.803 0.172 0.000 0.812 156 Q CB 3.133 31.947 28.738 0.127 0.000 1.353 156 Q HN 0.175 nan 8.270 nan 0.000 0.438 157 I N 0.954 121.614 120.570 0.149 0.000 2.710 157 I HA 0.360 4.530 4.170 0.000 0.000 0.290 157 I C -1.603 174.550 176.117 0.060 0.000 1.318 157 I CA -0.886 60.419 61.300 0.008 0.000 1.045 157 I CB 1.775 39.620 38.000 -0.259 0.000 1.307 157 I HN 0.388 nan 8.210 nan 0.000 0.424 158 V N 5.203 125.077 119.914 -0.068 0.000 2.539 158 V HA 0.670 4.790 4.120 0.000 0.000 0.292 158 V C 0.201 176.226 176.094 -0.114 0.000 1.045 158 V CA -0.252 61.962 62.300 -0.143 0.000 0.945 158 V CB 1.519 33.025 31.823 -0.529 0.000 0.993 158 V HN 0.809 nan 8.190 nan 0.000 0.464 159 T N 0.476 115.054 114.554 0.039 0.000 2.912 159 T HA 0.693 5.044 4.350 0.000 0.000 0.299 159 T C -0.397 174.352 174.700 0.082 0.000 1.052 159 T CA -0.490 61.660 62.100 0.083 0.000 0.996 159 T CB 1.824 70.854 68.868 0.270 0.000 1.070 159 T HN 0.855 nan 8.240 nan 0.000 0.465 160 S N 1.906 117.581 115.700 -0.042 0.000 2.638 160 S HA 0.878 5.348 4.470 0.000 0.000 0.298 160 S C -0.190 174.257 174.600 -0.255 0.000 1.111 160 S CA -0.708 57.440 58.200 -0.086 0.000 1.027 160 S CB 1.702 64.876 63.200 -0.045 0.000 1.064 160 S HN 1.135 nan 8.310 nan 0.000 0.525 161 S N -0.519 114.978 115.700 -0.338 0.000 2.705 161 S HA 0.685 5.155 4.470 0.000 0.000 0.280 161 S C 0.648 174.946 174.600 -0.503 0.000 1.174 161 S CA -0.203 57.683 58.200 -0.524 0.000 0.823 161 S CB 0.872 63.501 63.200 -0.952 0.000 1.162 161 S HN 1.188 nan 8.310 nan 0.000 0.487 162 G N 0.331 108.634 108.800 -0.829 0.000 3.042 162 G HA2 0.096 4.056 3.960 0.000 0.000 0.212 162 G HA3 0.096 4.056 3.960 0.000 0.000 0.212 162 G C 0.371 175.000 174.900 -0.450 0.000 1.166 162 G CA 0.579 45.078 45.100 -1.002 0.000 0.767 162 G HN 0.817 nan 8.290 nan 0.000 0.546 163 D N -0.452 119.782 120.400 -0.276 0.000 2.336 163 D HA -0.004 4.636 4.640 0.000 0.000 0.229 163 D C 1.411 177.688 176.300 -0.039 0.000 1.061 163 D CA 0.829 54.770 54.000 -0.098 0.000 0.875 163 D CB -0.634 40.168 40.800 0.003 0.000 0.904 163 D HN 0.235 nan 8.370 nan 0.000 0.525 164 T N -3.887 110.629 114.554 -0.063 0.000 4.458 164 T HA -0.250 4.100 4.350 0.000 0.000 0.317 164 T C 0.155 174.923 174.700 0.112 0.000 0.916 164 T CA 1.200 63.318 62.100 0.030 0.000 2.068 164 T CB -3.062 65.846 68.868 0.067 0.000 1.908 164 T HN 0.786 nan 8.240 nan 0.000 0.934 165 T N -2.174 112.429 114.554 0.082 0.000 2.901 165 T HA 0.765 5.116 4.350 0.000 0.000 0.293 165 T C 0.273 175.044 174.700 0.119 0.000 1.084 165 T CA -0.398 61.770 62.100 0.114 0.000 1.008 165 T CB 2.061 70.993 68.868 0.107 0.000 1.170 165 T HN 0.532 nan 8.240 nan 0.000 0.509 166 C N 0.917 120.259 119.300 0.070 0.000 2.564 166 C HA 1.059 5.520 4.460 0.000 0.000 0.381 166 C C 0.288 175.417 174.990 0.231 0.000 1.297 166 C CA -0.163 58.920 59.018 0.109 0.000 1.846 166 C CB 1.076 28.773 27.740 -0.071 0.000 2.198 166 C HN 1.325 nan 8.230 nan 0.000 0.507 167 A N 0.626 123.592 122.820 0.242 0.000 2.555 167 A HA 0.624 4.945 4.320 0.000 0.000 0.297 167 A C -1.557 176.090 177.584 0.105 0.000 1.060 167 A CA -0.322 51.781 52.037 0.110 0.000 0.710 167 A CB 0.779 19.612 19.000 -0.279 0.000 1.282 167 A HN 0.851 nan 8.150 nan 0.000 0.399 168 L N 1.506 122.804 121.223 0.124 0.000 2.312 168 L HA 0.883 5.223 4.340 0.000 0.000 0.281 168 L C -1.266 175.527 176.870 -0.129 0.000 1.070 168 L CA -0.211 54.695 54.840 0.110 0.000 0.805 168 L CB 0.347 42.550 42.059 0.240 0.000 1.174 168 L HN 0.651 nan 8.230 nan 0.000 0.434 169 W N 2.888 124.190 121.300 0.003 0.000 2.706 169 W HA 0.415 5.075 4.660 -0.000 0.000 0.346 169 W C -0.700 175.826 176.519 0.012 0.000 1.071 169 W CA -0.506 56.834 57.345 -0.008 0.000 1.206 169 W CB 1.200 30.646 29.460 -0.022 0.000 1.413 169 W HN 0.484 nan 8.180 nan 0.000 0.542 170 D N 2.068 122.615 120.400 0.245 0.000 2.412 170 D HA 0.259 4.899 4.640 0.000 0.000 0.224 170 D C 0.843 177.260 176.300 0.193 0.000 1.093 170 D CA -0.174 53.928 54.000 0.170 0.000 0.850 170 D CB 0.730 41.588 40.800 0.097 0.000 1.046 170 D HN 0.395 nan 8.370 nan 0.000 0.507 171 I N 2.465 123.141 120.570 0.177 0.000 2.335 171 I HA -0.251 3.919 4.170 0.000 0.000 0.251 171 I C 1.968 178.162 176.117 0.129 0.000 1.129 171 I CA 0.893 62.289 61.300 0.160 0.000 1.402 171 I CB 0.035 38.143 38.000 0.181 0.000 1.069 171 I HN 0.464 nan 8.210 nan 0.000 0.424 172 E N 0.759 121.022 120.200 0.105 0.000 2.007 172 E HA -0.222 4.128 4.350 0.000 0.000 0.194 172 E C 2.202 178.849 176.600 0.078 0.000 0.999 172 E CA 2.373 58.822 56.400 0.081 0.000 0.811 172 E CB -0.199 29.537 29.700 0.061 0.000 0.762 172 E HN 0.531 nan 8.360 nan 0.000 0.450 173 T N -2.968 111.636 114.554 0.082 0.000 3.035 173 T HA 0.064 4.414 4.350 0.000 0.000 0.268 173 T C 1.540 176.302 174.700 0.104 0.000 1.109 173 T CA 0.686 62.831 62.100 0.075 0.000 1.119 173 T CB -0.366 68.537 68.868 0.058 0.000 0.900 173 T HN 0.373 nan 8.240 nan 0.000 0.503 174 G N 0.567 109.457 108.800 0.150 0.000 2.225 174 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 174 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 174 G C -0.242 174.864 174.900 0.343 0.000 1.024 174 G CA 0.430 45.654 45.100 0.207 0.000 0.784 174 G HN 0.852 nan 8.290 nan 0.000 0.507 175 Q N -0.740 119.234 119.800 0.290 0.000 2.375 175 Q HA 0.553 4.894 4.340 0.000 0.000 0.271 175 Q C 0.029 175.947 176.000 -0.138 0.000 1.074 175 Q CA -0.586 55.275 55.803 0.095 0.000 0.808 175 Q CB 1.011 29.758 28.738 0.015 0.000 1.327 175 Q HN 0.393 nan 8.270 nan 0.000 0.441 176 Q N 2.164 121.611 119.800 -0.588 0.000 2.359 176 Q HA 0.070 4.410 4.340 0.000 0.000 0.249 176 Q C 0.345 176.083 176.000 -0.437 0.000 1.181 176 Q CA 0.279 55.548 55.803 -0.891 0.000 0.897 176 Q CB 0.502 28.612 28.738 -1.047 0.000 1.424 176 Q HN 0.828 nan 8.270 nan 0.000 0.478 177 T N 1.024 115.405 114.554 -0.289 0.000 2.580 177 T HA -0.129 4.221 4.350 0.000 0.000 0.265 177 T C 0.740 175.309 174.700 -0.218 0.000 1.063 177 T CA 1.397 63.395 62.100 -0.169 0.000 1.170 177 T CB 0.098 68.924 68.868 -0.070 0.000 0.863 177 T HN 0.470 nan 8.240 nan 0.000 0.418 178 T N 1.306 115.699 114.554 -0.269 0.000 2.908 178 T HA 0.556 4.906 4.350 0.000 0.000 0.290 178 T C -0.706 173.683 174.700 -0.518 0.000 1.034 178 T CA -0.692 61.163 62.100 -0.409 0.000 1.010 178 T CB 2.103 70.665 68.868 -0.510 0.000 1.068 178 T HN 0.015 nan 8.240 nan 0.000 0.481 179 T N 2.218 116.430 114.554 -0.569 0.000 2.840 179 T HA 0.489 4.840 4.350 0.000 0.000 0.287 179 T C -0.935 173.464 174.700 -0.502 0.000 0.991 179 T CA -0.480 61.361 62.100 -0.432 0.000 0.964 179 T CB 0.227 68.924 68.868 -0.285 0.000 0.954 179 T HN 0.392 nan 8.240 nan 0.000 0.438 180 F N 3.344 123.145 119.950 -0.248 0.000 2.359 180 F HA 0.303 4.830 4.527 0.000 0.000 0.355 180 F C 1.461 177.001 175.800 -0.433 0.000 1.132 180 F CA -0.987 56.729 58.000 -0.472 0.000 1.246 180 F CB 0.057 38.455 39.000 -1.004 0.000 1.569 180 F HN 0.440 nan 8.300 nan 0.000 0.561 181 T N -1.902 112.667 114.554 0.025 0.000 2.922 181 T HA 0.757 5.107 4.350 0.000 0.000 0.285 181 T C 0.802 175.710 174.700 0.347 0.000 1.005 181 T CA 0.061 62.242 62.100 0.135 0.000 1.061 181 T CB 1.991 70.902 68.868 0.072 0.000 1.007 181 T HN 0.658 nan 8.240 nan 0.000 0.502 182 G N 0.373 109.362 108.800 0.315 0.000 4.018 182 G HA2 -0.018 3.942 3.960 0.000 0.000 0.195 182 G HA3 -0.018 3.942 3.960 0.000 0.000 0.195 182 G C 0.046 175.031 174.900 0.142 0.000 1.019 182 G CA -0.570 44.679 45.100 0.248 0.000 0.871 182 G HN 0.833 nan 8.290 nan 0.000 0.339 183 H N 1.589 120.820 119.070 0.268 0.000 2.852 183 H HA 0.316 4.873 4.556 0.000 0.000 0.362 183 H C 1.218 176.606 175.328 0.099 0.000 1.122 183 H CA 1.543 57.693 56.048 0.169 0.000 1.419 183 H CB 1.457 31.328 29.762 0.182 0.000 1.401 183 H HN 0.354 nan 8.280 nan 0.000 0.609 184 T N 0.019 114.705 114.554 0.220 0.000 3.215 184 T HA 0.416 4.767 4.350 0.000 0.000 0.271 184 T C 0.619 175.380 174.700 0.102 0.000 1.012 184 T CA -0.110 62.065 62.100 0.125 0.000 0.899 184 T CB -0.041 68.879 68.868 0.086 0.000 1.089 184 T HN 0.664 nan 8.240 nan 0.000 0.552 185 G N -0.167 108.699 108.800 0.109 0.000 2.684 185 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 185 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 185 G C -1.872 173.023 174.900 -0.009 0.000 1.425 185 G CA -0.883 44.245 45.100 0.046 0.000 0.822 185 G HN 0.102 nan 8.290 nan 0.000 0.482 186 D N 0.281 120.661 120.400 -0.033 0.000 2.493 186 D HA 0.215 4.856 4.640 0.000 0.000 0.240 186 D C 0.607 176.838 176.300 -0.114 0.000 1.142 186 D CA 0.324 54.264 54.000 -0.100 0.000 0.872 186 D CB 1.544 42.326 40.800 -0.031 0.000 1.173 186 D HN 0.114 nan 8.370 nan 0.000 0.467 187 V N 4.552 124.366 119.914 -0.166 0.000 2.372 187 V HA -0.001 4.119 4.120 0.000 0.000 0.261 187 V C 1.398 177.445 176.094 -0.078 0.000 1.055 187 V CA -0.363 61.831 62.300 -0.177 0.000 0.930 187 V CB 0.976 32.712 31.823 -0.145 0.000 1.031 187 V HN 0.454 nan 8.190 nan 0.000 0.479 188 M N 2.262 121.837 119.600 -0.043 0.000 2.388 188 M HA 0.131 4.611 4.480 0.000 0.000 0.265 188 M C 0.854 177.166 176.300 0.020 0.000 1.088 188 M CA 0.864 56.176 55.300 0.021 0.000 1.134 188 M CB -0.141 32.466 32.600 0.011 0.000 1.384 188 M HN 0.692 nan 8.290 nan 0.000 0.447 189 S N -0.365 115.342 115.700 0.012 0.000 2.588 189 S HA 0.730 5.201 4.470 0.000 0.000 0.269 189 S C -1.631 173.010 174.600 0.069 0.000 1.157 189 S CA -0.893 57.328 58.200 0.034 0.000 0.824 189 S CB 1.270 64.492 63.200 0.037 0.000 1.126 189 S HN 0.204 nan 8.310 nan 0.000 0.464 190 L N -0.091 121.183 121.223 0.086 0.000 2.654 190 L HA 1.024 5.364 4.340 0.000 0.000 0.257 190 L C -0.878 176.095 176.870 0.172 0.000 1.093 190 L CA -0.539 54.401 54.840 0.167 0.000 0.903 190 L CB 1.342 43.498 42.059 0.161 0.000 1.520 190 L HN 0.594 nan 8.230 nan 0.000 0.402 191 S N 0.174 116.044 115.700 0.283 0.000 2.605 191 S HA 0.652 5.123 4.470 0.000 0.000 0.279 191 S C -1.276 173.625 174.600 0.502 0.000 1.166 191 S CA -0.601 57.797 58.200 0.330 0.000 0.975 191 S CB 0.545 63.934 63.200 0.316 0.000 1.111 191 S HN 0.800 nan 8.310 nan 0.000 0.465 192 L N 4.057 125.487 121.223 0.345 0.000 2.380 192 L HA 0.592 4.932 4.340 0.000 0.000 0.273 192 L C 1.037 177.981 176.870 0.123 0.000 1.138 192 L CA -0.441 54.554 54.840 0.260 0.000 0.832 192 L CB 0.813 42.952 42.059 0.133 0.000 1.124 192 L HN 0.800 nan 8.230 nan 0.000 0.454 193 A N 5.476 128.130 122.820 -0.276 0.000 2.366 193 A HA 0.381 4.701 4.320 0.000 0.000 0.249 193 A C -1.276 176.126 177.584 -0.303 0.000 1.084 193 A CA -1.175 50.327 52.037 -0.892 0.000 0.794 193 A CB -0.102 18.192 19.000 -1.176 0.000 1.034 193 A HN 0.657 nan 8.150 nan 0.000 0.491 194 P HA -0.155 nan 4.420 nan 0.000 0.217 194 P C -0.201 177.063 177.300 -0.060 0.000 1.158 194 P CA 1.264 64.313 63.100 -0.085 0.000 0.887 194 P CB -0.416 31.247 31.700 -0.062 0.000 0.792 195 D N 0.055 120.406 120.400 -0.082 0.000 2.346 195 D HA 0.054 4.694 4.640 0.000 0.000 0.260 195 D C 1.256 177.543 176.300 -0.020 0.000 1.252 195 D CA 0.382 54.361 54.000 -0.034 0.000 0.895 195 D CB 0.035 40.820 40.800 -0.024 0.000 1.097 195 D HN 0.184 nan 8.370 nan 0.000 0.489 196 T N -0.037 114.529 114.554 0.019 0.000 3.139 196 T HA -0.192 4.159 4.350 0.000 0.000 0.267 196 T C 1.347 176.100 174.700 0.089 0.000 1.164 196 T CA 0.421 62.552 62.100 0.052 0.000 1.075 196 T CB -0.229 68.677 68.868 0.063 0.000 0.904 196 T HN 0.498 nan 8.240 nan 0.000 0.540 197 R N 0.298 120.846 120.500 0.080 0.000 2.275 197 R HA 0.372 4.712 4.340 0.000 0.000 0.199 197 R C 0.447 176.841 176.300 0.156 0.000 0.989 197 R CA 0.137 56.307 56.100 0.116 0.000 1.016 197 R CB -0.179 30.174 30.300 0.088 0.000 0.918 197 R HN 0.363 nan 8.270 nan 0.000 0.473 198 L N 1.169 122.472 121.223 0.134 0.000 2.370 198 L HA 0.592 4.933 4.340 0.000 0.000 0.266 198 L C -1.113 175.929 176.870 0.286 0.000 1.002 198 L CA -1.520 53.427 54.840 0.179 0.000 0.818 198 L CB 2.184 44.320 42.059 0.129 0.000 1.325 198 L HN 0.054 nan 8.230 nan 0.000 0.418 199 F N 1.218 121.292 119.950 0.206 0.000 2.619 199 F HA 0.778 5.305 4.527 0.000 0.000 0.308 199 F C -1.046 174.939 175.800 0.309 0.000 1.097 199 F CA -1.053 57.120 58.000 0.287 0.000 0.953 199 F CB 1.026 40.089 39.000 0.104 0.000 1.287 199 F HN 0.190 nan 8.300 nan 0.000 0.446 200 V N 0.722 120.764 119.914 0.214 0.000 2.966 200 V HA 0.951 5.071 4.120 0.000 0.000 0.317 200 V C -0.431 175.745 176.094 0.137 0.000 1.070 200 V CA -0.167 62.033 62.300 -0.167 0.000 1.008 200 V CB 1.119 32.444 31.823 -0.830 0.000 1.070 200 V HN 1.406 nan 8.190 nan 0.000 0.457 201 S N 1.073 116.864 115.700 0.152 0.000 2.536 201 S HA 0.838 5.308 4.470 0.000 0.000 0.271 201 S C -0.331 174.393 174.600 0.206 0.000 1.134 201 S CA -0.028 58.351 58.200 0.299 0.000 0.897 201 S CB 1.333 64.870 63.200 0.562 0.000 1.094 201 S HN 1.860 nan 8.310 nan 0.000 0.473 202 G N 0.688 109.544 108.800 0.093 0.000 2.416 202 G HA2 0.824 4.784 3.960 0.000 0.000 0.329 202 G HA3 0.824 4.784 3.960 0.000 0.000 0.329 202 G C -0.435 174.405 174.900 -0.099 0.000 1.173 202 G CA -0.492 44.633 45.100 0.041 0.000 0.929 202 G HN 1.307 nan 8.290 nan 0.000 0.475 203 A N 0.352 123.094 122.820 -0.131 0.000 2.524 203 A HA 0.579 4.899 4.320 0.000 0.000 0.286 203 A C 0.817 178.368 177.584 -0.056 0.000 1.203 203 A CA -0.364 51.547 52.037 -0.209 0.000 0.736 203 A CB 0.713 19.396 19.000 -0.529 0.000 1.322 203 A HN 0.849 nan 8.150 nan 0.000 0.424 204 C N 0.124 119.405 119.300 -0.032 0.000 2.481 204 C HA 0.033 4.493 4.460 0.000 0.000 0.275 204 C C 1.607 176.621 174.990 0.040 0.000 1.419 204 C CA 0.992 60.018 59.018 0.012 0.000 1.773 204 C CB -1.571 26.183 27.740 0.024 0.000 1.862 204 C HN 0.938 nan 8.230 nan 0.000 0.530 205 D N 1.221 121.659 120.400 0.064 0.000 2.379 205 D HA 0.186 4.826 4.640 0.000 0.000 0.243 205 D C 1.114 177.477 176.300 0.106 0.000 1.088 205 D CA 0.824 54.882 54.000 0.097 0.000 0.925 205 D CB -0.541 40.347 40.800 0.147 0.000 0.888 205 D HN 0.384 nan 8.370 nan 0.000 0.529 206 A N -0.682 122.195 122.820 0.096 0.000 2.791 206 A HA -0.061 4.259 4.320 0.000 0.000 0.292 206 A C 0.553 178.239 177.584 0.171 0.000 1.487 206 A CA 0.869 52.983 52.037 0.127 0.000 0.760 206 A CB -2.226 16.851 19.000 0.129 0.000 1.031 206 A HN 1.076 nan 8.150 nan 0.000 0.503 207 S N -1.965 113.840 115.700 0.175 0.000 2.570 207 S HA 0.953 5.423 4.470 0.000 0.000 0.270 207 S C -0.443 174.304 174.600 0.245 0.000 1.149 207 S CA 0.205 58.515 58.200 0.184 0.000 0.837 207 S CB 1.661 64.943 63.200 0.138 0.000 1.124 207 S HN 2.123 nan 8.310 nan 0.000 0.465 208 A N 1.559 124.496 122.820 0.195 0.000 2.354 208 A HA 0.923 5.243 4.320 0.000 0.000 0.321 208 A C -0.815 176.832 177.584 0.106 0.000 1.125 208 A CA -0.896 51.259 52.037 0.196 0.000 0.799 208 A CB 1.295 20.387 19.000 0.153 0.000 1.293 208 A HN 0.808 nan 8.150 nan 0.000 0.452 209 K N 0.611 120.987 120.400 -0.040 0.000 2.513 209 K HA 0.412 4.732 4.320 0.000 0.000 0.251 209 K C -1.815 174.416 176.600 -0.614 0.000 0.939 209 K CA -0.763 55.274 56.287 -0.417 0.000 0.793 209 K CB 2.354 34.345 32.500 -0.848 0.000 1.241 209 K HN 0.492 nan 8.250 nan 0.000 0.431 210 L N 3.244 124.171 121.223 -0.493 0.000 2.281 210 L HA 0.394 4.734 4.340 0.000 0.000 0.285 210 L C -1.478 175.038 176.870 -0.591 0.000 1.074 210 L CA 0.132 54.738 54.840 -0.391 0.000 0.817 210 L CB 0.068 42.097 42.059 -0.049 0.000 1.168 210 L HN 0.492 nan 8.230 nan 0.000 0.434 211 W N 3.433 124.476 121.300 -0.428 0.000 2.639 211 W HA 0.380 5.041 4.660 0.001 0.000 0.347 211 W C -0.236 176.207 176.519 -0.126 0.000 1.067 211 W CA -0.603 56.522 57.345 -0.366 0.000 1.218 211 W CB 0.979 29.898 29.460 -0.901 0.000 1.393 211 W HN 0.398 nan 8.180 nan 0.000 0.557 212 D N 1.501 122.106 120.400 0.342 0.000 2.396 212 D HA 0.150 4.791 4.640 0.000 0.000 0.225 212 D C 0.926 177.533 176.300 0.511 0.000 1.121 212 D CA -0.038 54.152 54.000 0.317 0.000 0.853 212 D CB 1.706 42.636 40.800 0.216 0.000 1.043 212 D HN 0.160 nan 8.370 nan 0.000 0.500 213 V N 5.503 125.697 119.914 0.466 0.000 2.252 213 V HA -0.283 3.838 4.120 0.000 0.000 0.249 213 V C 2.603 178.933 176.094 0.393 0.000 1.056 213 V CA 1.454 64.077 62.300 0.539 0.000 1.022 213 V CB -0.338 31.692 31.823 0.344 0.000 0.641 213 V HN 0.571 nan 8.190 nan 0.000 0.445 214 R N 0.157 120.806 120.500 0.248 0.000 2.122 214 R HA -0.198 4.143 4.340 0.000 0.000 0.236 214 R C 2.206 178.581 176.300 0.125 0.000 1.129 214 R CA 2.054 58.247 56.100 0.155 0.000 0.925 214 R CB -0.724 29.647 30.300 0.119 0.000 0.850 214 R HN 0.585 nan 8.270 nan 0.000 0.431 215 E N -1.670 118.610 120.200 0.134 0.000 2.057 215 E HA 0.073 4.423 4.350 0.000 0.000 0.190 215 E C 1.249 177.868 176.600 0.031 0.000 0.969 215 E CA 1.104 57.548 56.400 0.074 0.000 0.812 215 E CB 0.015 29.760 29.700 0.074 0.000 0.777 215 E HN 0.571 nan 8.360 nan 0.000 0.455 216 G N 1.955 110.822 108.800 0.111 0.000 2.155 216 G HA2 -0.151 3.809 3.960 0.000 0.000 0.135 216 G HA3 -0.151 3.809 3.960 0.000 0.000 0.135 216 G C 0.148 175.122 174.900 0.123 0.000 1.023 216 G CA 0.264 45.318 45.100 -0.076 0.000 0.688 216 G HN 0.205 nan 8.290 nan 0.000 0.499 217 M N -0.857 118.911 119.600 0.279 0.000 2.598 217 M HA 0.779 5.259 4.480 0.000 0.000 0.317 217 M C 0.376 176.844 176.300 0.280 0.000 1.179 217 M CA -1.073 54.371 55.300 0.241 0.000 0.936 217 M CB 2.099 34.758 32.600 0.100 0.000 1.713 217 M HN 0.416 nan 8.290 nan 0.000 0.460 218 C N 3.766 123.092 119.300 0.043 0.000 2.464 218 C HA 0.397 4.857 4.460 0.000 0.000 0.370 218 C C 1.509 176.320 174.990 -0.298 0.000 1.267 218 C CA -0.354 58.389 59.018 -0.458 0.000 1.781 218 C CB -0.041 27.219 27.740 -0.800 0.000 2.431 218 C HN 1.099 nan 8.230 nan 0.000 0.556 219 R N 2.534 122.864 120.500 -0.283 0.000 2.090 219 R HA 0.119 4.460 4.340 0.000 0.000 0.219 219 R C 0.361 176.520 176.300 -0.236 0.000 1.100 219 R CA 0.819 56.812 56.100 -0.178 0.000 0.991 219 R CB 0.064 30.310 30.300 -0.089 0.000 0.893 219 R HN 0.741 nan 8.270 nan 0.000 0.443 220 Q N -0.583 119.019 119.800 -0.330 0.000 2.416 220 Q HA 0.352 4.692 4.340 0.000 0.000 0.281 220 Q C -1.443 174.195 176.000 -0.602 0.000 1.067 220 Q CA -0.441 55.084 55.803 -0.465 0.000 0.809 220 Q CB 3.140 31.578 28.738 -0.500 0.000 1.418 220 Q HN -0.144 nan 8.270 nan 0.000 0.411 221 T N 1.577 115.713 114.554 -0.696 0.000 2.879 221 T HA 0.615 4.965 4.350 0.000 0.000 0.290 221 T C -1.349 172.979 174.700 -0.619 0.000 0.993 221 T CA -0.461 61.318 62.100 -0.535 0.000 0.975 221 T CB 0.353 69.006 68.868 -0.358 0.000 0.981 221 T HN 0.252 nan 8.240 nan 0.000 0.439 222 F N 2.188 121.992 119.950 -0.243 0.000 2.469 222 F HA 0.693 5.220 4.527 0.000 0.000 0.332 222 F C 1.112 176.739 175.800 -0.288 0.000 1.103 222 F CA -0.805 56.981 58.000 -0.355 0.000 0.979 222 F CB 1.813 40.336 39.000 -0.796 0.000 1.137 222 F HN 0.562 nan 8.300 nan 0.000 0.463 223 T N -1.951 112.600 114.554 -0.004 0.000 2.773 223 T HA 0.822 5.172 4.350 0.000 0.000 0.278 223 T C 0.362 175.149 174.700 0.144 0.000 1.011 223 T CA -0.281 61.857 62.100 0.064 0.000 1.014 223 T CB 1.716 70.609 68.868 0.041 0.000 1.293 223 T HN 1.070 nan 8.240 nan 0.000 0.554 224 G N -0.617 108.257 108.800 0.124 0.000 2.901 224 G HA2 -0.060 3.900 3.960 0.000 0.000 0.194 224 G HA3 -0.060 3.900 3.960 0.000 0.000 0.194 224 G C -0.029 174.880 174.900 0.016 0.000 1.020 224 G CA -0.482 44.661 45.100 0.071 0.000 0.787 224 G HN 0.952 nan 8.290 nan 0.000 0.477 225 H N 1.535 120.691 119.070 0.143 0.000 2.764 225 H HA 0.290 4.846 4.556 0.001 0.000 0.341 225 H C 0.896 176.265 175.328 0.068 0.000 1.072 225 H CA 0.611 56.719 56.048 0.100 0.000 1.444 225 H CB 1.067 30.897 29.762 0.113 0.000 1.458 225 H HN 0.469 nan 8.280 nan 0.000 0.572 226 E N 1.258 121.570 120.200 0.187 0.000 2.489 226 E HA 0.055 4.405 4.350 0.000 0.000 0.193 226 E C 0.300 176.960 176.600 0.099 0.000 1.057 226 E CA 0.040 56.508 56.400 0.113 0.000 0.866 226 E CB 0.609 30.357 29.700 0.079 0.000 0.916 226 E HN 0.274 nan 8.360 nan 0.000 0.500 227 S N -0.102 115.666 115.700 0.113 0.000 2.727 227 S HA 0.135 4.605 4.470 0.000 0.000 0.278 227 S C -1.706 172.909 174.600 0.025 0.000 1.186 227 S CA -0.951 57.284 58.200 0.059 0.000 0.836 227 S CB 0.904 64.126 63.200 0.038 0.000 1.186 227 S HN -0.090 nan 8.310 nan 0.000 0.499 228 D N 1.696 122.097 120.400 0.002 0.000 2.571 228 D HA 0.133 4.774 4.640 0.000 0.000 0.231 228 D C -0.158 176.087 176.300 -0.092 0.000 1.133 228 D CA 0.908 54.895 54.000 -0.021 0.000 0.862 228 D CB -0.043 40.750 40.800 -0.011 0.000 1.179 228 D HN 0.439 nan 8.370 nan 0.000 0.474 229 I N 3.011 123.528 120.570 -0.088 0.000 2.312 229 I HA 0.024 4.194 4.170 0.000 0.000 0.291 229 I C 1.320 177.390 176.117 -0.078 0.000 1.031 229 I CA -0.361 60.856 61.300 -0.138 0.000 1.293 229 I CB 0.604 38.573 38.000 -0.052 0.000 1.403 229 I HN 0.195 nan 8.210 nan 0.000 0.484 230 N N 5.073 123.718 118.700 -0.092 0.000 2.409 230 N HA 0.192 4.932 4.740 0.000 0.000 0.174 230 N C 0.193 175.683 175.510 -0.033 0.000 1.037 230 N CA 0.273 53.291 53.050 -0.054 0.000 0.898 230 N CB 0.883 39.329 38.487 -0.069 0.000 1.010 230 N HN 0.652 nan 8.380 nan 0.000 0.445 231 A N 0.328 123.125 122.820 -0.037 0.000 2.604 231 A HA 0.738 5.058 4.320 0.000 0.000 0.295 231 A C -1.540 176.061 177.584 0.028 0.000 1.067 231 A CA -0.520 51.514 52.037 -0.005 0.000 0.683 231 A CB 1.697 20.682 19.000 -0.025 0.000 1.281 231 A HN 0.067 nan 8.150 nan 0.000 0.407 232 I N 0.617 121.226 120.570 0.065 0.000 2.787 232 I HA 0.636 4.806 4.170 0.000 0.000 0.294 232 I C -1.140 175.056 176.117 0.131 0.000 1.365 232 I CA -0.323 61.050 61.300 0.122 0.000 1.029 232 I CB 1.895 39.970 38.000 0.125 0.000 1.313 232 I HN 1.478 nan 8.210 nan 0.000 0.431 233 C N 2.869 122.275 119.300 0.178 0.000 3.312 233 C HA 0.584 5.044 4.460 0.000 0.000 0.332 233 C C -1.116 174.088 174.990 0.356 0.000 1.340 233 C CA -1.055 58.107 59.018 0.241 0.000 1.265 233 C CB 0.868 28.751 27.740 0.237 0.000 1.563 233 C HN 0.654 nan 8.230 nan 0.000 0.471 234 F N 1.484 121.659 119.950 0.375 0.000 2.399 234 F HA 0.505 5.032 4.527 0.000 0.000 0.342 234 F C 0.431 176.490 175.800 0.431 0.000 1.106 234 F CA -0.050 58.191 58.000 0.401 0.000 1.196 234 F CB 0.644 39.801 39.000 0.262 0.000 1.163 234 F HN 0.729 nan 8.300 nan 0.000 0.547 235 F N 6.281 126.440 119.950 0.347 0.000 2.529 235 F HA 0.205 4.732 4.527 0.000 0.000 0.365 235 F C -1.397 174.405 175.800 0.004 0.000 1.102 235 F CA -1.882 55.990 58.000 -0.212 0.000 1.271 235 F CB 0.660 39.458 39.000 -0.336 0.000 1.120 235 F HN 0.365 nan 8.300 nan 0.000 0.579 236 P HA -0.336 nan 4.420 nan 0.000 0.222 236 P C 1.051 178.337 177.300 -0.023 0.000 1.157 236 P CA 2.365 65.312 63.100 -0.254 0.000 0.905 236 P CB -0.154 31.269 31.700 -0.462 0.000 0.792 237 N N -1.314 117.459 118.700 0.121 0.000 2.216 237 N HA -0.052 4.688 4.740 0.000 0.000 0.183 237 N C 1.341 176.938 175.510 0.145 0.000 1.017 237 N CA 2.000 55.147 53.050 0.160 0.000 0.861 237 N CB -1.174 37.448 38.487 0.225 0.000 0.986 237 N HN 0.286 nan 8.380 nan 0.000 0.428 238 G N -0.879 108.068 108.800 0.245 0.000 2.154 238 G HA2 -0.209 3.751 3.960 0.000 0.000 0.186 238 G HA3 -0.209 3.751 3.960 0.000 0.000 0.186 238 G C 0.249 175.349 174.900 0.335 0.000 1.000 238 G CA 0.167 45.379 45.100 0.187 0.000 0.664 238 G HN 0.424 nan 8.290 nan 0.000 0.513 239 N N 0.330 119.225 118.700 0.326 0.000 2.205 239 N HA 0.576 5.317 4.740 0.000 0.000 0.201 239 N C 0.707 176.350 175.510 0.222 0.000 1.128 239 N CA 1.008 54.203 53.050 0.243 0.000 0.867 239 N CB 0.939 39.497 38.487 0.117 0.000 0.996 239 N HN 1.076 nan 8.380 nan 0.000 0.503 240 A N 0.074 123.062 122.820 0.279 0.000 2.593 240 A HA 0.801 5.122 4.320 0.000 0.000 0.290 240 A C -1.684 176.068 177.584 0.281 0.000 1.126 240 A CA -0.745 51.368 52.037 0.126 0.000 0.695 240 A CB 1.091 19.989 19.000 -0.171 0.000 1.290 240 A HN 0.107 nan 8.150 nan 0.000 0.414 241 F N -2.314 117.632 119.950 -0.006 0.000 2.678 241 F HA 0.840 5.368 4.527 0.001 0.000 0.308 241 F C -0.401 175.492 175.800 0.155 0.000 1.118 241 F CA -0.645 57.366 58.000 0.017 0.000 0.959 241 F CB 1.125 39.862 39.000 -0.439 0.000 1.305 241 F HN 1.033 nan 8.300 nan 0.000 0.443 242 A N 1.264 124.266 122.820 0.302 0.000 2.340 242 A HA 0.882 5.202 4.320 0.000 0.000 0.331 242 A C -0.561 177.129 177.584 0.177 0.000 1.140 242 A CA -0.301 51.795 52.037 0.098 0.000 0.801 242 A CB 1.192 20.132 19.000 -0.101 0.000 1.234 242 A HN 1.238 nan 8.150 nan 0.000 0.469 243 T N -0.761 113.898 114.554 0.175 0.000 2.861 243 T HA 0.717 5.067 4.350 0.000 0.000 0.287 243 T C 0.011 174.770 174.700 0.097 0.000 1.003 243 T CA -0.072 62.168 62.100 0.234 0.000 0.977 243 T CB 1.617 70.781 68.868 0.494 0.000 0.996 243 T HN 1.278 nan 8.240 nan 0.000 0.448 244 G N 0.552 109.331 108.800 -0.035 0.000 2.388 244 G HA2 0.584 4.545 3.960 0.000 0.000 0.330 244 G HA3 0.584 4.545 3.960 0.000 0.000 0.330 244 G C -0.827 173.934 174.900 -0.233 0.000 1.142 244 G CA -0.680 44.341 45.100 -0.132 0.000 0.908 244 G HN 0.936 nan 8.290 nan 0.000 0.473 245 S N 0.035 115.578 115.700 -0.260 0.000 2.595 245 S HA 0.369 4.839 4.470 0.000 0.000 0.281 245 S C -0.073 174.447 174.600 -0.133 0.000 1.117 245 S CA -0.652 57.361 58.200 -0.312 0.000 0.873 245 S CB 1.915 64.723 63.200 -0.652 0.000 1.108 245 S HN 0.364 nan 8.310 nan 0.000 0.477 246 D N 1.453 121.798 120.400 -0.091 0.000 2.378 246 D HA 0.029 4.669 4.640 0.000 0.000 0.227 246 D C 0.757 177.062 176.300 0.009 0.000 1.012 246 D CA 0.635 54.616 54.000 -0.031 0.000 0.905 246 D CB -0.068 40.722 40.800 -0.018 0.000 0.895 246 D HN 0.699 nan 8.370 nan 0.000 0.532 247 D N -0.634 119.782 120.400 0.028 0.000 2.319 247 D HA 0.160 4.801 4.640 0.000 0.000 0.230 247 D C 0.958 177.310 176.300 0.086 0.000 1.094 247 D CA 0.358 54.403 54.000 0.075 0.000 0.856 247 D CB -0.264 40.617 40.800 0.135 0.000 0.915 247 D HN -0.033 nan 8.370 nan 0.000 0.517 248 A N -0.731 122.137 122.820 0.079 0.000 2.847 248 A HA -0.141 4.179 4.320 0.000 0.000 0.263 248 A C 0.737 178.412 177.584 0.153 0.000 1.391 248 A CA 1.383 53.498 52.037 0.129 0.000 0.866 248 A CB -2.727 16.346 19.000 0.122 0.000 1.057 248 A HN 0.903 nan 8.150 nan 0.000 0.673 249 T N -3.207 111.420 114.554 0.122 0.000 2.900 249 T HA 0.657 5.008 4.350 0.000 0.000 0.295 249 T C -0.126 174.642 174.700 0.113 0.000 1.044 249 T CA -0.250 61.909 62.100 0.098 0.000 0.995 249 T CB 1.953 70.863 68.868 0.069 0.000 1.072 249 T HN 0.901 nan 8.240 nan 0.000 0.473 250 C N 1.810 121.111 119.300 0.002 0.000 2.335 250 C HA 0.873 5.334 4.460 0.000 0.000 0.363 250 C C 0.399 175.416 174.990 0.045 0.000 1.198 250 C CA -0.756 58.274 59.018 0.020 0.000 2.279 250 C CB 0.620 28.249 27.740 -0.185 0.000 2.334 250 C HN 0.966 nan 8.230 nan 0.000 0.559 251 R N 0.626 121.131 120.500 0.007 0.000 2.668 251 R HA 0.643 4.983 4.340 0.000 0.000 0.272 251 R C -1.743 174.324 176.300 -0.388 0.000 1.019 251 R CA -0.781 55.135 56.100 -0.307 0.000 0.894 251 R CB 1.635 31.540 30.300 -0.659 0.000 1.228 251 R HN 0.473 nan 8.270 nan 0.000 0.460 252 L N 2.113 123.038 121.223 -0.496 0.000 2.317 252 L HA 0.607 4.947 4.340 0.000 0.000 0.281 252 L C -1.583 174.739 176.870 -0.914 0.000 1.024 252 L CA -0.151 54.419 54.840 -0.449 0.000 0.810 252 L CB 1.045 43.055 42.059 -0.081 0.000 1.240 252 L HN 0.498 nan 8.230 nan 0.000 0.427 253 F N 3.090 122.631 119.950 -0.680 0.000 2.529 253 F HA 0.386 4.914 4.527 0.001 0.000 0.320 253 F C -0.033 175.404 175.800 -0.605 0.000 1.118 253 F CA -0.736 56.790 58.000 -0.790 0.000 0.915 253 F CB 1.741 39.839 39.000 -1.503 0.000 1.161 253 F HN 0.426 nan 8.300 nan 0.000 0.445 254 D N 3.517 123.854 120.400 -0.105 0.000 2.198 254 D HA 0.294 4.934 4.640 0.000 0.000 0.245 254 D C 0.814 177.220 176.300 0.176 0.000 1.079 254 D CA -0.102 53.894 54.000 -0.007 0.000 0.854 254 D CB 1.623 42.413 40.800 -0.017 0.000 1.148 254 D HN 0.529 nan 8.370 nan 0.000 0.456 255 L N 3.370 124.730 121.223 0.227 0.000 2.023 255 L HA -0.057 4.283 4.340 0.000 0.000 0.205 255 L C 2.514 179.534 176.870 0.249 0.000 1.073 255 L CA 0.723 55.783 54.840 0.367 0.000 0.745 255 L CB -0.210 42.051 42.059 0.337 0.000 0.900 255 L HN 0.310 nan 8.230 nan 0.000 0.435 256 R N 0.252 120.846 120.500 0.158 0.000 2.115 256 R HA -0.058 4.282 4.340 0.000 0.000 0.230 256 R C 2.171 178.520 176.300 0.083 0.000 1.111 256 R CA 1.206 57.367 56.100 0.101 0.000 0.976 256 R CB -0.351 29.991 30.300 0.071 0.000 0.870 256 R HN 0.331 nan 8.270 nan 0.000 0.445 257 A N 0.742 123.616 122.820 0.090 0.000 2.218 257 A HA -0.030 4.290 4.320 0.000 0.000 0.209 257 A C 0.305 177.954 177.584 0.107 0.000 1.168 257 A CA 0.278 52.358 52.037 0.072 0.000 0.804 257 A CB 0.097 19.124 19.000 0.044 0.000 0.834 257 A HN 0.308 nan 8.150 nan 0.000 0.482 258 D N -0.371 120.143 120.400 0.190 0.000 2.701 258 D HA -0.179 4.461 4.640 0.000 0.000 0.235 258 D C 0.254 176.678 176.300 0.206 0.000 1.155 258 D CA 1.593 55.719 54.000 0.209 0.000 0.649 258 D CB -1.079 39.729 40.800 0.013 0.000 1.050 258 D HN 0.861 nan 8.370 nan 0.000 0.425 259 Q N -1.780 118.213 119.800 0.322 0.000 2.738 259 Q HA 0.310 4.651 4.340 0.000 0.000 0.301 259 Q C -0.844 175.353 176.000 0.329 0.000 0.901 259 Q CA -1.074 54.909 55.803 0.299 0.000 0.756 259 Q CB 0.693 29.508 28.738 0.129 0.000 1.463 259 Q HN 0.148 nan 8.270 nan 0.000 0.432 260 E N 0.693 121.058 120.200 0.275 0.000 2.360 260 E HA 0.126 4.476 4.350 0.000 0.000 0.269 260 E C -0.110 176.393 176.600 -0.162 0.000 1.022 260 E CA 0.012 56.378 56.400 -0.057 0.000 0.887 260 E CB 0.618 30.241 29.700 -0.128 0.000 0.990 260 E HN 0.617 nan 8.360 nan 0.000 0.426 261 L N 3.456 124.508 121.223 -0.286 0.000 2.286 261 L HA 0.221 4.561 4.340 0.000 0.000 0.203 261 L C 0.666 177.367 176.870 -0.282 0.000 1.068 261 L CA 0.207 54.910 54.840 -0.228 0.000 0.811 261 L CB 0.219 42.154 42.059 -0.208 0.000 0.989 261 L HN 0.573 nan 8.230 nan 0.000 0.467 262 M N -1.134 118.224 119.600 -0.403 0.000 2.520 262 M HA 0.410 4.890 4.480 0.000 0.000 0.283 262 M C -1.308 174.600 176.300 -0.654 0.000 1.237 262 M CA -0.100 54.891 55.300 -0.515 0.000 0.885 262 M CB 2.367 34.624 32.600 -0.571 0.000 1.727 262 M HN -0.279 nan 8.290 nan 0.000 0.468 263 T N 3.158 117.299 114.554 -0.688 0.000 2.829 263 T HA 0.669 5.019 4.350 0.000 0.000 0.280 263 T C -1.739 172.468 174.700 -0.821 0.000 0.999 263 T CA -0.115 61.624 62.100 -0.602 0.000 0.983 263 T CB 0.652 69.308 68.868 -0.354 0.000 0.968 263 T HN 0.445 nan 8.240 nan 0.000 0.446 264 Y N 2.187 122.201 120.300 -0.476 0.000 2.464 264 Y HA 0.574 5.125 4.550 0.000 0.000 0.326 264 Y C 0.615 176.068 175.900 -0.746 0.000 0.969 264 Y CA -0.715 56.865 58.100 -0.867 0.000 1.270 264 Y CB 1.127 38.766 38.460 -1.369 0.000 1.103 264 Y HN 0.755 nan 8.280 nan 0.000 0.491 265 S N 1.461 116.980 115.700 -0.301 0.000 2.587 265 S HA 0.579 5.049 4.470 0.000 0.000 0.269 265 S C -1.945 172.837 174.600 0.304 0.000 1.154 265 S CA -0.852 57.386 58.200 0.063 0.000 0.824 265 S CB 2.480 65.700 63.200 0.033 0.000 1.118 265 S HN 0.777 nan 8.310 nan 0.000 0.462 266 H N -0.584 118.604 119.070 0.197 0.000 3.046 266 H HA 0.305 4.861 4.556 0.000 0.000 0.361 266 H C -0.324 175.056 175.328 0.086 0.000 1.235 266 H CA -0.683 55.456 56.048 0.151 0.000 1.146 266 H CB 1.961 31.837 29.762 0.189 0.000 1.859 266 H HN 0.740 nan 8.280 nan 0.000 0.548 267 D N 1.830 122.017 120.400 -0.355 0.000 2.190 267 D HA -0.173 4.468 4.640 0.000 0.000 0.200 267 D C 0.971 177.109 176.300 -0.269 0.000 0.992 267 D CA 1.203 55.025 54.000 -0.296 0.000 0.854 267 D CB 0.205 40.816 40.800 -0.315 0.000 0.936 267 D HN 0.464 nan 8.370 nan 0.000 0.462 268 N N 0.634 119.094 118.700 -0.401 0.000 2.188 268 N HA -0.027 4.713 4.740 0.000 0.000 0.184 268 N C 0.886 176.358 175.510 -0.064 0.000 1.018 268 N CA 0.300 53.251 53.050 -0.165 0.000 0.858 268 N CB -0.003 38.440 38.487 -0.074 0.000 0.989 268 N HN 0.283 nan 8.380 nan 0.000 0.426 269 I N 1.583 122.155 120.570 0.002 0.000 2.421 269 I HA 0.038 4.208 4.170 0.000 0.000 0.291 269 I C 0.818 176.964 176.117 0.048 0.000 1.089 269 I CA 0.219 61.538 61.300 0.032 0.000 1.354 269 I CB 0.544 38.627 38.000 0.138 0.000 1.413 269 I HN 0.028 nan 8.210 nan 0.000 0.513 270 I N 5.220 125.804 120.570 0.022 0.000 4.244 270 I HA 0.030 4.201 4.170 0.000 0.000 0.318 270 I C 0.914 177.055 176.117 0.041 0.000 1.282 270 I CA 0.104 61.419 61.300 0.024 0.000 1.276 270 I CB 0.479 38.476 38.000 -0.005 0.000 1.183 270 I HN 0.608 nan 8.210 nan 0.000 0.431 271 C N 1.003 120.332 119.300 0.048 0.000 2.362 271 C HA 0.795 5.255 4.460 0.000 0.000 0.363 271 C C 1.158 176.219 174.990 0.118 0.000 1.220 271 C CA -0.889 58.160 59.018 0.052 0.000 2.379 271 C CB 0.167 27.908 27.740 0.003 0.000 2.351 271 C HN 0.329 nan 8.230 nan 0.000 0.582 272 G N 0.613 109.443 108.800 0.051 0.000 2.634 272 G HA2 0.499 4.459 3.960 0.000 0.000 0.255 272 G HA3 0.499 4.459 3.960 0.000 0.000 0.255 272 G C -0.727 174.131 174.900 -0.069 0.000 1.205 272 G CA -0.545 44.559 45.100 0.006 0.000 0.884 272 G HN 0.771 nan 8.290 nan 0.000 0.549 273 I N -0.041 120.413 120.570 -0.193 0.000 2.365 273 I HA 0.235 4.405 4.170 0.000 0.000 0.291 273 I C 1.667 177.636 176.117 -0.246 0.000 1.004 273 I CA -0.080 60.981 61.300 -0.398 0.000 1.311 273 I CB 1.939 39.694 38.000 -0.408 0.000 1.401 273 I HN 0.640 nan 8.210 nan 0.000 0.491 274 T N -0.112 114.298 114.554 -0.240 0.000 3.040 274 T HA 0.252 4.602 4.350 0.000 0.000 0.252 274 T C 0.505 175.142 174.700 -0.106 0.000 1.064 274 T CA 0.485 62.497 62.100 -0.147 0.000 1.110 274 T CB -0.009 68.773 68.868 -0.144 0.000 0.921 274 T HN 0.623 nan 8.240 nan 0.000 0.480 275 S N 0.152 115.773 115.700 -0.130 0.000 2.567 275 S HA 0.703 5.173 4.470 0.000 0.000 0.270 275 S C -1.254 173.286 174.600 -0.101 0.000 1.152 275 S CA -0.481 57.675 58.200 -0.074 0.000 0.835 275 S CB 1.891 65.074 63.200 -0.028 0.000 1.115 275 S HN 1.018 nan 8.310 nan 0.000 0.459 276 V N -2.183 117.691 119.914 -0.066 0.000 3.087 276 V HA 1.015 5.135 4.120 0.000 0.000 0.306 276 V C -0.462 175.588 176.094 -0.073 0.000 1.187 276 V CA -0.483 61.750 62.300 -0.111 0.000 0.999 276 V CB 1.239 32.960 31.823 -0.171 0.000 1.049 276 V HN 1.246 nan 8.190 nan 0.000 0.431 277 S N 0.917 116.535 115.700 -0.136 0.000 2.552 277 S HA 0.826 5.296 4.470 0.000 0.000 0.272 277 S C -1.731 172.764 174.600 -0.175 0.000 1.150 277 S CA -0.374 57.784 58.200 -0.069 0.000 0.849 277 S CB 1.416 64.652 63.200 0.061 0.000 1.113 277 S HN 0.689 nan 8.310 nan 0.000 0.458 278 F N 2.484 122.454 119.950 0.033 0.000 2.399 278 F HA 0.509 5.036 4.527 0.000 0.000 0.328 278 F C 1.186 176.963 175.800 -0.038 0.000 1.084 278 F CA -0.309 57.682 58.000 -0.015 0.000 1.053 278 F CB 1.592 40.548 39.000 -0.074 0.000 1.209 278 F HN 0.580 nan 8.300 nan 0.000 0.502 279 S N 1.313 117.122 115.700 0.181 0.000 2.600 279 S HA 0.160 4.630 4.470 0.000 0.000 0.265 279 S C 1.228 175.831 174.600 0.005 0.000 1.325 279 S CA -0.748 57.492 58.200 0.067 0.000 1.002 279 S CB 0.988 64.220 63.200 0.054 0.000 0.921 279 S HN 0.789 nan 8.310 nan 0.000 0.554 280 K N 0.879 121.260 120.400 -0.031 0.000 2.127 280 K HA -0.198 4.122 4.320 0.000 0.000 0.208 280 K C 2.220 178.748 176.600 -0.121 0.000 1.047 280 K CA 1.929 58.175 56.287 -0.069 0.000 0.927 280 K CB -0.531 31.935 32.500 -0.057 0.000 0.716 280 K HN 0.806 nan 8.250 nan 0.000 0.450 281 S N -1.828 113.813 115.700 -0.099 0.000 2.446 281 S HA 0.091 4.561 4.470 0.000 0.000 0.225 281 S C 1.515 175.968 174.600 -0.245 0.000 1.016 281 S CA 0.772 58.903 58.200 -0.115 0.000 0.943 281 S CB 0.325 63.506 63.200 -0.032 0.000 0.786 281 S HN 0.568 nan 8.310 nan 0.000 0.508 282 G N 1.321 109.967 108.800 -0.257 0.000 2.195 282 G HA2 -0.276 3.685 3.960 0.000 0.000 0.224 282 G HA3 -0.276 3.685 3.960 0.000 0.000 0.224 282 G C 0.858 175.829 174.900 0.119 0.000 0.990 282 G CA 0.375 45.205 45.100 -0.449 0.000 0.639 282 G HN 0.528 nan 8.290 nan 0.000 0.514 283 R N 0.171 120.749 120.500 0.131 0.000 2.152 283 R HA 0.244 4.585 4.340 0.000 0.000 0.232 283 R C 0.991 177.422 176.300 0.219 0.000 1.117 283 R CA 1.147 57.358 56.100 0.185 0.000 0.981 283 R CB -0.237 30.133 30.300 0.116 0.000 0.870 283 R HN 0.457 nan 8.270 nan 0.000 0.451 284 L N 1.043 122.394 121.223 0.213 0.000 2.322 284 L HA 0.412 4.752 4.340 0.000 0.000 0.281 284 L C -1.103 175.880 176.870 0.188 0.000 1.014 284 L CA -1.273 53.671 54.840 0.174 0.000 0.815 284 L CB 1.813 43.929 42.059 0.095 0.000 1.247 284 L HN -0.019 nan 8.230 nan 0.000 0.421 285 L N 4.785 126.050 121.223 0.069 0.000 2.298 285 L HA 0.509 4.849 4.340 0.000 0.000 0.284 285 L C -0.920 175.927 176.870 -0.038 0.000 1.013 285 L CA -0.038 54.689 54.840 -0.188 0.000 0.824 285 L CB 1.248 43.029 42.059 -0.463 0.000 1.221 285 L HN 0.439 nan 8.230 nan 0.000 0.418 286 L N 5.910 127.077 121.223 -0.093 0.000 2.262 286 L HA 0.733 5.073 4.340 0.000 0.000 0.288 286 L C 0.016 176.872 176.870 -0.024 0.000 1.035 286 L CA -0.369 54.458 54.840 -0.023 0.000 0.820 286 L CB 1.388 43.423 42.059 -0.040 0.000 1.204 286 L HN 0.776 nan 8.230 nan 0.000 0.424 287 A N 2.706 125.576 122.820 0.083 0.000 2.288 287 A HA 0.762 5.082 4.320 0.000 0.000 0.320 287 A C 0.267 177.825 177.584 -0.044 0.000 1.217 287 A CA -0.383 51.640 52.037 -0.022 0.000 0.840 287 A CB 1.073 20.093 19.000 0.034 0.000 1.179 287 A HN 0.694 nan 8.150 nan 0.000 0.504 288 G N 0.646 109.353 108.800 -0.154 0.000 2.420 288 G HA2 0.536 4.497 3.960 0.000 0.000 0.284 288 G HA3 0.536 4.497 3.960 0.000 0.000 0.284 288 G C -0.937 173.819 174.900 -0.240 0.000 1.177 288 G CA -0.090 44.965 45.100 -0.076 0.000 0.841 288 G HN 0.559 nan 8.290 nan 0.000 0.527 289 Y N -0.756 119.514 120.300 -0.050 0.000 2.634 289 Y HA 0.332 4.883 4.550 0.001 0.000 0.340 289 Y C 0.114 175.938 175.900 -0.127 0.000 1.058 289 Y CA -1.020 57.038 58.100 -0.071 0.000 1.081 289 Y CB 2.382 40.809 38.460 -0.055 0.000 1.295 289 Y HN 0.500 nan 8.280 nan 0.000 0.487 290 D N 0.870 121.287 120.400 0.027 0.000 2.889 290 D HA 0.108 4.748 4.640 0.000 0.000 0.243 290 D C -0.545 175.638 176.300 -0.194 0.000 1.270 290 D CA 0.014 53.948 54.000 -0.110 0.000 0.838 290 D CB -0.454 40.267 40.800 -0.131 0.000 1.040 290 D HN 0.592 nan 8.370 nan 0.000 0.480 291 D N -0.445 119.793 120.400 -0.269 0.000 2.692 291 D HA 0.012 4.652 4.640 0.000 0.000 0.290 291 D C 0.320 176.122 176.300 -0.830 0.000 1.455 291 D CA -0.624 52.941 54.000 -0.724 0.000 0.796 291 D CB -0.963 39.574 40.800 -0.437 0.000 1.131 291 D HN 0.040 nan 8.370 nan 0.000 0.467 292 F N -1.639 118.330 119.950 0.033 0.000 2.890 292 F HA -0.289 4.238 4.527 0.000 0.000 0.346 292 F C 0.170 176.027 175.800 0.095 0.000 0.660 292 F CA -0.101 57.944 58.000 0.076 0.000 1.091 292 F CB -2.388 36.671 39.000 0.098 0.000 1.535 292 F HN 0.130 nan 8.300 nan 0.000 0.314 293 N N -0.349 118.412 118.700 0.103 0.000 2.530 293 N HA 0.680 5.420 4.740 0.000 0.000 0.283 293 N C -0.495 175.072 175.510 0.095 0.000 1.238 293 N CA 0.104 53.177 53.050 0.040 0.000 0.971 293 N CB 1.920 40.338 38.487 -0.115 0.000 1.195 293 N HN 0.280 nan 8.380 nan 0.000 0.583 294 C N 1.138 120.448 119.300 0.017 0.000 3.277 294 C HA 0.327 4.788 4.460 0.000 0.000 0.352 294 C C -1.048 173.917 174.990 -0.041 0.000 0.998 294 C CA -0.803 58.262 59.018 0.079 0.000 1.303 294 C CB -1.600 26.119 27.740 -0.035 0.000 1.698 294 C HN 0.634 nan 8.230 nan 0.000 0.574 295 N N 2.201 120.924 118.700 0.039 0.000 2.525 295 N HA 0.450 5.191 4.740 0.000 0.000 0.271 295 N C -0.465 174.890 175.510 -0.258 0.000 1.194 295 N CA -0.307 52.607 53.050 -0.227 0.000 0.964 295 N CB 1.458 39.682 38.487 -0.438 0.000 1.126 295 N HN 0.459 nan 8.380 nan 0.000 0.452 296 V N 2.062 121.747 119.914 -0.380 0.000 2.370 296 V HA 0.287 4.407 4.120 0.000 0.000 0.279 296 V C -0.634 175.242 176.094 -0.364 0.000 1.029 296 V CA -0.680 61.466 62.300 -0.257 0.000 0.870 296 V CB -0.023 31.699 31.823 -0.168 0.000 0.984 296 V HN 0.608 nan 8.190 nan 0.000 0.451 297 W N 1.660 122.924 121.300 -0.060 0.000 2.570 297 W HA 0.453 5.113 4.660 0.000 0.000 0.337 297 W C 0.220 176.737 176.519 -0.004 0.000 1.067 297 W CA -0.601 56.722 57.345 -0.037 0.000 1.229 297 W CB 0.869 30.246 29.460 -0.139 0.000 1.355 297 W HN 0.426 nan 8.180 nan 0.000 0.555 298 D N 1.770 122.360 120.400 0.316 0.000 2.338 298 D HA 0.180 4.820 4.640 0.000 0.000 0.255 298 D C 1.063 177.577 176.300 0.357 0.000 1.237 298 D CA 0.254 54.408 54.000 0.258 0.000 0.883 298 D CB 1.539 42.456 40.800 0.196 0.000 1.087 298 D HN 0.499 nan 8.370 nan 0.000 0.485 299 A N 4.434 127.442 122.820 0.314 0.000 2.019 299 A HA -0.127 4.193 4.320 0.000 0.000 0.219 299 A C 2.113 179.941 177.584 0.407 0.000 1.164 299 A CA 0.997 53.270 52.037 0.392 0.000 0.644 299 A CB -0.157 19.127 19.000 0.473 0.000 0.805 299 A HN 0.705 nan 8.150 nan 0.000 0.449 300 L N -1.654 119.726 121.223 0.261 0.000 2.200 300 L HA 0.024 4.364 4.340 0.000 0.000 0.200 300 L C 2.309 179.247 176.870 0.114 0.000 1.072 300 L CA 0.720 55.650 54.840 0.150 0.000 0.787 300 L CB -0.388 41.736 42.059 0.109 0.000 0.957 300 L HN 0.129 nan 8.230 nan 0.000 0.459 301 K N 0.642 121.125 120.400 0.140 0.000 2.296 301 K HA 0.105 4.426 4.320 0.000 0.000 0.200 301 K C 1.241 177.909 176.600 0.113 0.000 1.048 301 K CA 0.859 57.207 56.287 0.102 0.000 0.966 301 K CB 0.124 32.683 32.500 0.099 0.000 0.754 301 K HN 0.247 nan 8.250 nan 0.000 0.466 302 A N 1.795 124.753 122.820 0.230 0.000 2.899 302 A HA -0.160 4.160 4.320 0.000 0.000 0.257 302 A C -0.482 177.342 177.584 0.401 0.000 1.335 302 A CA 1.120 53.317 52.037 0.266 0.000 0.924 302 A CB -1.761 17.160 19.000 -0.132 0.000 1.105 302 A HN 0.300 nan 8.150 nan 0.000 0.765 303 D N -0.526 120.081 120.400 0.345 0.000 2.175 303 D HA 0.384 5.024 4.640 0.000 0.000 0.248 303 D C 0.547 176.979 176.300 0.219 0.000 1.047 303 D CA -0.399 53.748 54.000 0.245 0.000 0.883 303 D CB 0.782 41.641 40.800 0.099 0.000 1.180 303 D HN 0.438 nan 8.370 nan 0.000 0.438 304 R N 1.613 122.078 120.500 -0.059 0.000 2.351 304 R HA 0.252 4.592 4.340 0.000 0.000 0.321 304 R C 0.718 176.838 176.300 -0.300 0.000 1.182 304 R CA -0.262 55.524 56.100 -0.524 0.000 1.011 304 R CB 0.137 29.955 30.300 -0.804 0.000 1.048 304 R HN 0.498 nan 8.270 nan 0.000 0.490 305 A N 3.519 126.209 122.820 -0.217 0.000 1.897 305 A HA 0.129 4.449 4.320 0.000 0.000 0.215 305 A C 0.958 178.449 177.584 -0.155 0.000 1.181 305 A CA 1.413 53.373 52.037 -0.127 0.000 0.620 305 A CB 0.039 19.002 19.000 -0.061 0.000 0.821 305 A HN 0.752 nan 8.150 nan 0.000 0.443 306 G N -2.968 105.701 108.800 -0.217 0.000 2.721 306 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 306 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 306 G C -1.749 173.003 174.900 -0.247 0.000 1.383 306 G CA 0.052 45.039 45.100 -0.189 0.000 0.788 306 G HN 0.528 nan 8.290 nan 0.000 0.500 307 V N 0.350 120.146 119.914 -0.197 0.000 2.733 307 V HA 0.454 4.574 4.120 0.000 0.000 0.306 307 V C -0.552 175.411 176.094 -0.218 0.000 1.084 307 V CA -0.598 61.575 62.300 -0.212 0.000 0.905 307 V CB 1.754 33.474 31.823 -0.171 0.000 1.010 307 V HN 0.661 nan 8.190 nan 0.000 0.424 308 L N 3.695 124.716 121.223 -0.336 0.000 2.264 308 L HA 0.762 5.102 4.340 0.000 0.000 0.287 308 L C 0.427 177.130 176.870 -0.279 0.000 1.039 308 L CA -0.427 54.049 54.840 -0.606 0.000 0.829 308 L CB 1.336 42.606 42.059 -1.316 0.000 1.211 308 L HN 0.776 nan 8.230 nan 0.000 0.427 309 A N 2.297 125.109 122.820 -0.014 0.000 3.150 309 A HA 0.591 4.911 4.320 0.000 0.000 0.328 309 A C 0.908 178.628 177.584 0.226 0.000 1.104 309 A CA -0.233 51.868 52.037 0.106 0.000 0.937 309 A CB 0.157 19.198 19.000 0.068 0.000 1.073 309 A HN 0.841 nan 8.150 nan 0.000 0.497 310 G N -0.333 108.652 108.800 0.309 0.000 3.377 310 G HA2 0.325 4.285 3.960 0.000 0.000 0.257 310 G HA3 0.325 4.285 3.960 0.000 0.000 0.257 310 G C 0.166 174.991 174.900 -0.125 0.000 1.038 310 G CA -0.013 45.188 45.100 0.168 0.000 0.809 310 G HN 0.588 nan 8.290 nan 0.000 0.526 311 H N -0.030 119.193 119.070 0.254 0.000 2.622 311 H HA 0.287 4.843 4.556 0.001 0.000 0.363 311 H C -0.272 175.134 175.328 0.131 0.000 1.151 311 H CA -0.661 55.511 56.048 0.206 0.000 1.184 311 H CB 2.629 32.528 29.762 0.228 0.000 1.643 311 H HN -0.052 nan 8.280 nan 0.000 0.531 312 D N 0.089 120.586 120.400 0.162 0.000 2.305 312 D HA -0.035 4.606 4.640 0.000 0.000 0.206 312 D C 0.452 176.413 176.300 -0.566 0.000 0.974 312 D CA 0.830 54.753 54.000 -0.129 0.000 0.871 312 D CB 0.755 41.521 40.800 -0.056 0.000 0.947 312 D HN 0.328 nan 8.370 nan 0.000 0.516 313 N N 0.316 118.890 118.700 -0.211 0.000 2.453 313 N HA 0.155 4.896 4.740 0.000 0.000 0.290 313 N C -0.659 175.003 175.510 0.253 0.000 1.250 313 N CA -0.665 52.291 53.050 -0.158 0.000 0.815 313 N CB 1.931 40.466 38.487 0.081 0.000 1.381 313 N HN -0.211 nan 8.380 nan 0.000 0.510 314 R N 0.599 121.295 120.500 0.328 0.000 2.466 314 R HA -0.065 4.276 4.340 0.000 0.000 0.280 314 R C -0.776 175.452 176.300 -0.120 0.000 0.926 314 R CA 0.317 56.411 56.100 -0.009 0.000 1.127 314 R CB -0.015 29.892 30.300 -0.656 0.000 0.871 314 R HN 0.238 nan 8.270 nan 0.000 0.421 315 V N 6.112 125.990 119.914 -0.060 0.000 2.338 315 V HA -0.032 4.089 4.120 0.000 0.000 0.255 315 V C 1.566 177.571 176.094 -0.148 0.000 1.082 315 V CA 0.639 62.883 62.300 -0.093 0.000 0.951 315 V CB 0.630 32.475 31.823 0.038 0.000 1.102 315 V HN 0.981 nan 8.190 nan 0.000 0.489 316 S N 3.504 119.103 115.700 -0.168 0.000 2.362 316 S HA -0.036 4.434 4.470 0.000 0.000 0.221 316 S C 0.838 175.430 174.600 -0.014 0.000 1.032 316 S CA 0.549 58.686 58.200 -0.106 0.000 0.973 316 S CB -0.027 63.212 63.200 0.065 0.000 0.849 316 S HN 0.869 nan 8.310 nan 0.000 0.465 317 C N 0.566 119.870 119.300 0.007 0.000 2.994 317 C HA 0.974 5.434 4.460 0.000 0.000 0.304 317 C C -1.048 173.974 174.990 0.053 0.000 1.273 317 C CA -1.290 57.752 59.018 0.041 0.000 1.537 317 C CB 0.706 28.490 27.740 0.073 0.000 2.001 317 C HN 0.869 nan 8.230 nan 0.000 0.471 318 L N -0.113 121.161 121.223 0.085 0.000 2.775 318 L HA 1.083 5.424 4.340 0.000 0.000 0.263 318 L C -0.447 176.540 176.870 0.196 0.000 1.017 318 L CA -0.056 54.862 54.840 0.130 0.000 0.891 318 L CB 1.247 43.361 42.059 0.091 0.000 1.482 318 L HN 1.490 nan 8.230 nan 0.000 0.410 319 G N -0.165 108.820 108.800 0.309 0.000 2.682 319 G HA2 0.725 4.686 3.960 0.000 0.000 0.290 319 G HA3 0.725 4.686 3.960 0.000 0.000 0.290 319 G C -2.030 173.131 174.900 0.435 0.000 1.425 319 G CA -0.739 44.624 45.100 0.439 0.000 0.807 319 G HN 0.696 nan 8.290 nan 0.000 0.482 320 V N 0.431 120.479 119.914 0.224 0.000 2.735 320 V HA 0.643 4.763 4.120 0.000 0.000 0.310 320 V C 0.655 176.494 176.094 -0.426 0.000 1.061 320 V CA -0.516 61.744 62.300 -0.066 0.000 0.913 320 V CB 1.963 33.784 31.823 -0.003 0.000 1.005 320 V HN 1.195 nan 8.190 nan 0.000 0.428 321 T N -0.574 113.523 114.554 -0.761 0.000 2.860 321 T HA 0.141 4.491 4.350 0.000 0.000 0.299 321 T C 0.592 175.084 174.700 -0.347 0.000 1.045 321 T CA -0.209 61.398 62.100 -0.822 0.000 1.071 321 T CB 0.665 69.031 68.868 -0.837 0.000 0.985 321 T HN 0.639 nan 8.240 nan 0.000 0.537 322 D N 0.499 120.753 120.400 -0.244 0.000 2.219 322 D HA -0.041 4.599 4.640 0.000 0.000 0.205 322 D C 1.484 177.721 176.300 -0.105 0.000 0.970 322 D CA 1.080 55.008 54.000 -0.121 0.000 0.851 322 D CB -0.122 40.631 40.800 -0.078 0.000 0.943 322 D HN 0.828 nan 8.370 nan 0.000 0.488 323 D N -0.853 119.470 120.400 -0.127 0.000 2.328 323 D HA 0.105 4.745 4.640 0.000 0.000 0.226 323 D C 1.535 177.778 176.300 -0.095 0.000 1.066 323 D CA 0.451 54.398 54.000 -0.089 0.000 0.861 323 D CB -0.483 40.278 40.800 -0.066 0.000 0.912 323 D HN 0.158 nan 8.370 nan 0.000 0.521 324 G N 0.721 109.444 108.800 -0.129 0.000 2.180 324 G HA2 -0.417 3.543 3.960 0.000 0.000 0.263 324 G HA3 -0.417 3.543 3.960 0.000 0.000 0.263 324 G C 0.835 175.678 174.900 -0.095 0.000 0.989 324 G CA 0.859 45.895 45.100 -0.106 0.000 0.692 324 G HN 0.400 nan 8.290 nan 0.000 0.526 325 M N -0.072 119.457 119.600 -0.119 0.000 2.419 325 M HA 0.569 5.049 4.480 0.000 0.000 0.264 325 M C 1.178 177.450 176.300 -0.047 0.000 1.082 325 M CA 1.947 57.207 55.300 -0.068 0.000 1.119 325 M CB 0.042 32.615 32.600 -0.045 0.000 1.398 325 M HN 1.220 nan 8.290 nan 0.000 0.453 326 A N -1.494 121.265 122.820 -0.102 0.000 2.608 326 A HA 0.657 4.977 4.320 0.000 0.000 0.292 326 A C -1.522 176.086 177.584 0.039 0.000 1.066 326 A CA -0.866 51.178 52.037 0.011 0.000 0.676 326 A CB 1.170 20.226 19.000 0.093 0.000 1.277 326 A HN -0.121 nan 8.150 nan 0.000 0.413 327 V N 1.233 121.288 119.914 0.236 0.000 2.384 327 V HA 0.668 4.788 4.120 0.000 0.000 0.287 327 V C 0.588 177.011 176.094 0.550 0.000 1.020 327 V CA -0.014 62.478 62.300 0.320 0.000 0.850 327 V CB 1.188 33.123 31.823 0.186 0.000 0.987 327 V HN 1.440 nan 8.190 nan 0.000 0.436 328 A N 3.738 126.962 122.820 0.673 0.000 2.303 328 A HA 0.854 5.174 4.320 0.000 0.000 0.317 328 A C 0.260 178.057 177.584 0.353 0.000 1.149 328 A CA -0.278 52.055 52.037 0.494 0.000 0.822 328 A CB 1.013 20.132 19.000 0.200 0.000 1.131 328 A HN 1.003 nan 8.150 nan 0.000 0.493 329 T N -0.001 114.767 114.554 0.357 0.000 3.050 329 T HA 0.617 4.967 4.350 0.000 0.000 0.310 329 T C 0.102 174.929 174.700 0.211 0.000 0.978 329 T CA 0.108 62.383 62.100 0.292 0.000 1.013 329 T CB 0.800 69.897 68.868 0.382 0.000 1.000 329 T HN 1.241 nan 8.240 nan 0.000 0.447 330 G N 1.324 110.153 108.800 0.049 0.000 2.507 330 G HA2 0.578 4.538 3.960 0.000 0.000 0.271 330 G HA3 0.578 4.538 3.960 0.000 0.000 0.271 330 G C -0.588 174.207 174.900 -0.176 0.000 1.189 330 G CA -0.537 44.539 45.100 -0.040 0.000 0.859 330 G HN 1.032 nan 8.290 nan 0.000 0.542 331 S N -0.858 114.725 115.700 -0.195 0.000 2.625 331 S HA 0.371 4.841 4.470 0.000 0.000 0.271 331 S C -0.474 174.149 174.600 0.038 0.000 1.161 331 S CA -0.679 57.391 58.200 -0.218 0.000 0.820 331 S CB 0.713 63.535 63.200 -0.630 0.000 1.137 331 S HN 0.498 nan 8.310 nan 0.000 0.470 332 W N 1.813 123.011 121.300 -0.170 0.000 2.800 332 W HA 0.134 4.795 4.660 0.001 0.000 0.249 332 W C 1.409 177.824 176.519 -0.173 0.000 1.294 332 W CA 0.687 57.925 57.345 -0.179 0.000 1.402 332 W CB -0.606 28.800 29.460 -0.091 0.000 1.126 332 W HN 0.846 nan 8.180 nan 0.000 0.652 333 D N -1.833 118.611 120.400 0.073 0.000 2.349 333 D HA -0.012 4.628 4.640 0.000 0.000 0.224 333 D C 0.837 176.966 176.300 -0.284 0.000 1.029 333 D CA 0.857 54.856 54.000 -0.002 0.000 0.879 333 D CB -0.185 40.715 40.800 0.167 0.000 0.906 333 D HN -0.086 nan 8.370 nan 0.000 0.528 334 S N -2.361 113.146 115.700 -0.322 0.000 2.541 334 S HA -0.150 4.320 4.470 0.000 0.000 0.262 334 S C -0.374 173.879 174.600 -0.578 0.000 1.321 334 S CA 0.145 58.043 58.200 -0.504 0.000 1.243 334 S CB -2.020 60.782 63.200 -0.664 0.000 1.531 334 S HN 0.341 nan 8.310 nan 0.000 0.656 335 F N 0.993 120.995 119.950 0.086 0.000 2.520 335 F HA 0.751 5.278 4.527 0.001 0.000 0.322 335 F C 0.137 175.982 175.800 0.075 0.000 1.103 335 F CA -1.044 57.004 58.000 0.080 0.000 0.926 335 F CB 0.878 39.950 39.000 0.119 0.000 1.154 335 F HN -0.067 nan 8.300 nan 0.000 0.453 336 L N 2.716 124.010 121.223 0.119 0.000 2.399 336 L HA 0.568 4.908 4.340 0.000 0.000 0.265 336 L C -0.401 176.531 176.870 0.103 0.000 1.089 336 L CA -0.393 54.477 54.840 0.049 0.000 0.802 336 L CB 1.035 42.940 42.059 -0.257 0.000 1.180 336 L HN 0.505 nan 8.230 nan 0.000 0.454 337 K N 2.205 122.724 120.400 0.199 0.000 2.535 337 K HA 0.521 4.841 4.320 0.000 0.000 0.250 337 K C -1.468 175.196 176.600 0.107 0.000 0.948 337 K CA -0.725 55.583 56.287 0.036 0.000 0.796 337 K CB 2.149 34.613 32.500 -0.060 0.000 1.216 337 K HN 0.269 nan 8.250 nan 0.000 0.432 338 I N 1.943 122.486 120.570 -0.046 0.000 2.499 338 I HA 0.363 4.534 4.170 0.000 0.000 0.296 338 I C -0.445 175.640 176.117 -0.055 0.000 0.992 338 I CA -0.502 60.885 61.300 0.145 0.000 1.297 338 I CB 0.377 38.482 38.000 0.174 0.000 1.410 338 I HN 0.531 nan 8.210 nan 0.000 0.507 339 W N 4.199 125.563 121.300 0.107 0.000 2.950 339 W HA 0.535 5.195 4.660 0.000 0.000 0.340 339 W C -0.194 176.353 176.519 0.047 0.000 1.139 339 W CA -0.303 57.077 57.345 0.058 0.000 1.188 339 W CB 1.323 30.815 29.460 0.053 0.000 1.426 339 W HN 0.426 nan 8.180 nan 0.000 0.531 340 N N 0.000 118.849 118.700 0.249 0.000 1.763 340 N HA 0.000 4.740 4.740 0.000 0.000 0.220 340 N CA 0.000 53.139 53.050 0.148 0.000 0.885 340 N CB 0.000 38.532 38.487 0.076 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667