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 1xhm_1_A 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 63.198 63.200 -0.004 0.000 0.593 3 E N 3.087 123.284 120.200 -0.005 0.000 2.169 3 E HA -0.200 4.204 4.350 0.089 0.000 0.202 3 E C 1.530 178.126 176.600 -0.006 0.000 1.016 3 E CA 2.333 58.730 56.400 -0.006 0.000 0.817 3 E CB -0.099 29.597 29.700 -0.005 0.000 0.736 3 E HN 0.644 nan 8.360 nan 0.000 0.462 4 L N 0.314 121.534 121.223 -0.005 0.000 2.068 4 L HA -0.025 4.368 4.340 0.089 0.000 0.204 4 L C 1.466 178.332 176.870 -0.006 0.000 1.076 4 L CA 2.090 56.927 54.840 -0.005 0.000 0.753 4 L CB -0.479 41.578 42.059 -0.004 0.000 0.910 4 L HN 0.039 nan 8.230 nan 0.000 0.439 5 D N -0.970 119.427 120.400 -0.006 0.000 2.218 5 D HA -0.237 4.456 4.640 0.089 0.000 0.204 5 D C 2.047 178.342 176.300 -0.008 0.000 0.976 5 D CA 1.129 55.125 54.000 -0.006 0.000 0.853 5 D CB 0.003 40.800 40.800 -0.005 0.000 0.939 5 D HN 0.502 nan 8.370 nan 0.000 0.481 6 Q N 0.145 119.940 119.800 -0.008 0.000 1.993 6 Q HA -0.141 4.253 4.340 0.089 0.000 0.202 6 Q C 2.095 178.089 176.000 -0.011 0.000 0.984 6 Q CA 1.021 56.819 55.803 -0.009 0.000 0.837 6 Q CB -0.112 28.621 28.738 -0.009 0.000 0.902 6 Q HN 0.313 nan 8.270 nan 0.000 0.423 7 L N 0.169 121.385 121.223 -0.011 0.000 2.083 7 L HA -0.184 4.209 4.340 0.089 0.000 0.209 7 L C 2.655 179.517 176.870 -0.013 0.000 1.083 7 L CA 1.241 56.074 54.840 -0.013 0.000 0.752 7 L CB -0.439 41.613 42.059 -0.012 0.000 0.899 7 L HN 0.198 nan 8.230 nan 0.000 0.433 8 R N -0.514 119.980 120.500 -0.011 0.000 2.152 8 R HA -0.183 4.210 4.340 0.089 0.000 0.232 8 R C 2.245 178.538 176.300 -0.012 0.000 1.117 8 R CA 1.106 57.199 56.100 -0.010 0.000 0.981 8 R CB -0.177 30.119 30.300 -0.008 0.000 0.870 8 R HN 0.492 nan 8.270 nan 0.000 0.451 9 Q N 0.652 120.445 119.800 -0.012 0.000 2.226 9 Q HA -0.067 4.326 4.340 0.089 0.000 0.199 9 Q C 1.450 177.441 176.000 -0.015 0.000 0.945 9 Q CA 0.703 56.498 55.803 -0.013 0.000 0.861 9 Q CB 0.423 29.154 28.738 -0.011 0.000 0.953 9 Q HN 0.365 nan 8.270 nan 0.000 0.490 10 E N 0.552 120.742 120.200 -0.016 0.000 2.110 10 E HA -0.171 4.233 4.350 0.089 0.000 0.193 10 E C 1.851 178.438 176.600 -0.023 0.000 0.988 10 E CA 0.963 57.352 56.400 -0.019 0.000 0.804 10 E CB -0.040 29.648 29.700 -0.019 0.000 0.745 10 E HN 0.384 nan 8.360 nan 0.000 0.458 11 A N 1.346 124.153 122.820 -0.022 0.000 1.930 11 A HA -0.219 4.154 4.320 0.089 0.000 0.217 11 A C 2.073 179.641 177.584 -0.027 0.000 1.175 11 A CA 1.604 53.625 52.037 -0.027 0.000 0.627 11 A CB -0.275 18.711 19.000 -0.024 0.000 0.815 11 A HN 0.111 nan 8.150 nan 0.000 0.443 12 E N -0.167 120.020 120.200 -0.022 0.000 2.072 12 E HA -0.149 4.254 4.350 0.089 0.000 0.190 12 E C 2.161 178.747 176.600 -0.022 0.000 0.982 12 E CA 1.383 57.770 56.400 -0.021 0.000 0.803 12 E CB -0.225 29.466 29.700 -0.016 0.000 0.755 12 E HN 0.522 nan 8.360 nan 0.000 0.453 13 Q N 0.108 119.895 119.800 -0.021 0.000 2.079 13 Q HA -0.069 4.324 4.340 0.089 0.000 0.200 13 Q C 2.460 178.444 176.000 -0.026 0.000 0.974 13 Q CA 0.980 56.770 55.803 -0.022 0.000 0.840 13 Q CB -0.395 28.332 28.738 -0.019 0.000 0.898 13 Q HN 0.376 nan 8.270 nan 0.000 0.430 14 L N 0.529 121.734 121.223 -0.030 0.000 2.131 14 L HA -0.178 4.215 4.340 0.089 0.000 0.210 14 L C 2.386 179.231 176.870 -0.042 0.000 1.092 14 L CA 1.112 55.929 54.840 -0.037 0.000 0.759 14 L CB -0.286 41.749 42.059 -0.040 0.000 0.903 14 L HN 0.199 nan 8.230 nan 0.000 0.435 15 K N -0.236 120.141 120.400 -0.039 0.000 2.057 15 K HA -0.112 4.261 4.320 0.089 0.000 0.206 15 K C 1.891 178.469 176.600 -0.037 0.000 1.050 15 K CA 1.130 57.392 56.287 -0.041 0.000 0.935 15 K CB -0.084 32.395 32.500 -0.035 0.000 0.715 15 K HN 0.327 nan 8.250 nan 0.000 0.439 16 N N 1.025 119.707 118.700 -0.030 0.000 2.142 16 N HA -0.176 4.617 4.740 0.089 0.000 0.186 16 N C 1.873 177.366 175.510 -0.028 0.000 1.023 16 N CA 1.083 54.118 53.050 -0.026 0.000 0.852 16 N CB -0.210 38.264 38.487 -0.022 0.000 0.998 16 N HN 0.169 nan 8.380 nan 0.000 0.424 17 Q N 1.346 121.128 119.800 -0.030 0.000 2.061 17 Q HA -0.009 4.384 4.340 0.089 0.000 0.204 17 Q C 1.990 177.968 176.000 -0.037 0.000 0.984 17 Q CA 1.310 57.094 55.803 -0.031 0.000 0.846 17 Q CB -0.410 28.309 28.738 -0.032 0.000 0.902 17 Q HN 0.397 nan 8.270 nan 0.000 0.421 18 I N 0.225 120.768 120.570 -0.045 0.000 2.163 18 I HA -0.293 3.930 4.170 0.089 0.000 0.243 18 I C 2.658 178.747 176.117 -0.047 0.000 1.085 18 I CA 1.409 62.676 61.300 -0.055 0.000 1.347 18 I CB -0.499 37.458 38.000 -0.072 0.000 1.044 18 I HN 0.263 nan 8.210 nan 0.000 0.408 19 R N 1.150 121.626 120.500 -0.040 0.000 2.105 19 R HA -0.203 4.190 4.340 0.089 0.000 0.239 19 R C 1.530 177.814 176.300 -0.027 0.000 1.135 19 R CA 1.914 57.995 56.100 -0.032 0.000 0.967 19 R CB -0.475 29.808 30.300 -0.027 0.000 0.861 19 R HN 0.371 nan 8.270 nan 0.000 0.442 20 D N 0.213 120.597 120.400 -0.027 0.000 2.149 20 D HA -0.049 4.644 4.640 0.089 0.000 0.201 20 D C 1.734 178.020 176.300 -0.024 0.000 0.972 20 D CA 1.292 55.278 54.000 -0.023 0.000 0.835 20 D CB -0.106 40.681 40.800 -0.022 0.000 0.966 20 D HN 0.327 nan 8.370 nan 0.000 0.476 21 A N 1.393 124.197 122.820 -0.027 0.000 1.877 21 A HA -0.189 4.184 4.320 0.089 0.000 0.216 21 A C 2.182 179.752 177.584 -0.024 0.000 1.186 21 A CA 1.191 53.212 52.037 -0.027 0.000 0.620 21 A CB -0.413 18.567 19.000 -0.033 0.000 0.822 21 A HN 0.130 nan 8.150 nan 0.000 0.443 22 R N -0.313 120.172 120.500 -0.026 0.000 2.092 22 R HA -0.077 4.317 4.340 0.089 0.000 0.231 22 R C 2.208 178.498 176.300 -0.018 0.000 1.119 22 R CA 1.513 57.602 56.100 -0.019 0.000 0.970 22 R CB -0.287 30.003 30.300 -0.018 0.000 0.864 22 R HN 0.488 nan 8.270 nan 0.000 0.440 23 K N 0.640 121.028 120.400 -0.020 0.000 2.057 23 K HA -0.066 4.307 4.320 0.089 0.000 0.207 23 K C 2.172 178.761 176.600 -0.019 0.000 1.049 23 K CA 1.324 57.599 56.287 -0.020 0.000 0.931 23 K CB -0.154 32.334 32.500 -0.020 0.000 0.714 23 K HN 0.136 nan 8.250 nan 0.000 0.440 24 A N 0.670 123.479 122.820 -0.018 0.000 2.024 24 A HA -0.182 4.191 4.320 0.089 0.000 0.220 24 A C 2.159 179.733 177.584 -0.016 0.000 1.164 24 A CA 1.433 53.460 52.037 -0.017 0.000 0.643 24 A CB -0.747 18.244 19.000 -0.016 0.000 0.806 24 A HN 0.433 nan 8.150 nan 0.000 0.451 25 C N -1.061 118.230 119.300 -0.016 0.000 2.563 25 C HA 0.417 4.931 4.460 0.089 0.000 0.268 25 C C 2.019 176.997 174.990 -0.020 0.000 1.365 25 C CA -0.207 58.802 59.018 -0.015 0.000 1.754 25 C CB -1.203 26.530 27.740 -0.012 0.000 1.932 25 C HN 0.651 nan 8.230 nan 0.000 0.536 26 A N 2.077 124.884 122.820 -0.022 0.000 3.051 26 A HA 0.110 4.484 4.320 0.089 0.000 0.257 26 A C 1.455 179.023 177.584 -0.027 0.000 1.785 26 A CA 0.403 52.423 52.037 -0.029 0.000 1.420 26 A CB -0.524 18.457 19.000 -0.031 0.000 1.063 26 A HN 0.723 nan 8.150 nan 0.000 0.630 27 D N 0.498 120.883 120.400 -0.025 0.000 2.249 27 D HA 0.192 4.886 4.640 0.089 0.000 0.205 27 D C 0.617 176.902 176.300 -0.024 0.000 0.962 27 D CA 1.159 55.146 54.000 -0.022 0.000 0.860 27 D CB 0.134 40.924 40.800 -0.018 0.000 0.955 27 D HN 0.436 nan 8.370 nan 0.000 0.505 28 A N -0.191 122.611 122.820 -0.029 0.000 2.539 28 A HA 0.587 4.960 4.320 0.089 0.000 0.296 28 A C -0.517 177.042 177.584 -0.043 0.000 1.073 28 A CA -0.664 51.354 52.037 -0.032 0.000 0.700 28 A CB 1.682 20.665 19.000 -0.028 0.000 1.296 28 A HN 0.010 nan 8.150 nan 0.000 0.405 29 T N 1.455 115.981 114.554 -0.046 0.000 2.918 29 T HA 0.343 4.746 4.350 0.089 0.000 0.283 29 T C 1.440 176.102 174.700 -0.063 0.000 1.001 29 T CA -0.223 61.840 62.100 -0.061 0.000 1.041 29 T CB 1.131 69.963 68.868 -0.060 0.000 1.028 29 T HN 0.733 nan 8.240 nan 0.000 0.511 30 L N 2.463 123.636 121.223 -0.083 0.000 2.083 30 L HA -0.089 4.304 4.340 0.089 0.000 0.209 30 L C 2.520 179.356 176.870 -0.055 0.000 1.083 30 L CA 2.132 56.924 54.840 -0.080 0.000 0.752 30 L CB -0.952 41.039 42.059 -0.112 0.000 0.899 30 L HN 0.796 nan 8.230 nan 0.000 0.433 31 S N -1.552 114.114 115.700 -0.057 0.000 2.423 31 S HA -0.223 4.300 4.470 0.089 0.000 0.231 31 S C 1.830 176.414 174.600 -0.026 0.000 1.014 31 S CA 1.093 59.272 58.200 -0.035 0.000 0.965 31 S CB -0.646 62.530 63.200 -0.041 0.000 0.785 31 S HN 0.680 nan 8.310 nan 0.000 0.495 32 Q N 0.734 120.515 119.800 -0.031 0.000 2.079 32 Q HA 0.107 4.500 4.340 0.089 0.000 0.200 32 Q C 2.118 178.107 176.000 -0.018 0.000 0.974 32 Q CA 1.485 57.274 55.803 -0.024 0.000 0.840 32 Q CB -0.346 28.376 28.738 -0.027 0.000 0.898 32 Q HN 0.647 nan 8.270 nan 0.000 0.430 33 I N 0.261 120.818 120.570 -0.022 0.000 3.226 33 I HA -0.082 4.141 4.170 0.089 0.000 0.277 33 I C 1.869 177.981 176.117 -0.009 0.000 1.243 33 I CA 0.987 62.277 61.300 -0.016 0.000 1.459 33 I CB -0.050 37.938 38.000 -0.021 0.000 1.093 33 I HN 0.198 nan 8.210 nan 0.000 0.453 34 T N -2.240 112.309 114.554 -0.008 0.000 3.086 34 T HA 0.038 4.441 4.350 0.089 0.000 0.250 34 T C 1.234 175.940 174.700 0.011 0.000 1.074 34 T CA 0.180 62.282 62.100 0.005 0.000 0.988 34 T CB -0.599 68.275 68.868 0.011 0.000 0.988 34 T HN 0.336 nan 8.240 nan 0.000 0.530 35 N N 1.526 120.229 118.700 0.004 0.000 2.550 35 N HA -0.013 4.780 4.740 0.089 0.000 0.186 35 N C 1.028 176.543 175.510 0.008 0.000 1.110 35 N CA 0.320 53.373 53.050 0.006 0.000 0.912 35 N CB -0.540 37.947 38.487 0.000 0.000 0.968 35 N HN 0.266 nan 8.380 nan 0.000 0.448 36 N N -0.020 118.684 118.700 0.008 0.000 2.235 36 N HA 0.214 5.008 4.740 0.089 0.000 0.209 36 N C -0.665 174.853 175.510 0.013 0.000 1.122 36 N CA -0.053 53.002 53.050 0.009 0.000 0.845 36 N CB 0.750 39.241 38.487 0.006 0.000 1.004 36 N HN 0.342 nan 8.380 nan 0.000 0.499 37 I N 0.576 121.157 120.570 0.018 0.000 2.336 37 I HA 0.129 4.352 4.170 0.089 0.000 0.292 37 I C 0.232 176.364 176.117 0.025 0.000 0.991 37 I CA -0.729 60.585 61.300 0.024 0.000 1.227 37 I CB 1.316 39.336 38.000 0.032 0.000 1.366 37 I HN -0.264 nan 8.210 nan 0.000 0.466 38 D N 8.243 128.657 120.400 0.023 0.000 2.472 38 D HA 0.093 4.786 4.640 0.089 0.000 0.248 38 D C -2.049 174.268 176.300 0.028 0.000 1.174 38 D CA -0.566 53.447 54.000 0.022 0.000 0.883 38 D CB 0.867 41.679 40.800 0.019 0.000 1.149 38 D HN 0.204 nan 8.370 nan 0.000 0.488 39 P HA -0.076 nan 4.420 nan 0.000 0.267 39 P C 1.131 178.450 177.300 0.032 0.000 1.201 39 P CA -0.385 62.735 63.100 0.034 0.000 0.775 39 P CB 0.759 32.476 31.700 0.028 0.000 0.854 40 V N 0.951 120.887 119.914 0.038 0.000 2.594 40 V HA -0.128 4.045 4.120 0.089 0.000 0.253 40 V C 1.841 177.945 176.094 0.018 0.000 1.069 40 V CA 2.361 64.680 62.300 0.032 0.000 1.082 40 V CB -1.688 30.157 31.823 0.038 0.000 0.680 40 V HN 1.073 nan 8.190 nan 0.000 0.469 41 G N 0.322 109.131 108.800 0.015 0.000 4.269 41 G HA2 -0.329 3.684 3.960 0.089 0.000 0.290 41 G HA3 -0.329 3.684 3.960 0.089 0.000 0.290 41 G C 0.344 175.241 174.900 -0.005 0.000 1.570 41 G CA 0.385 45.488 45.100 0.005 0.000 1.072 41 G HN 0.650 nan 8.290 nan 0.000 0.681 42 R N 0.082 120.577 120.500 -0.007 0.000 2.535 42 R HA 0.617 5.010 4.340 0.089 0.000 0.274 42 R C -1.563 174.727 176.300 -0.015 0.000 1.090 42 R CA -0.744 55.346 56.100 -0.018 0.000 0.930 42 R CB 0.956 31.246 30.300 -0.016 0.000 1.223 42 R HN 0.489 nan 8.270 nan 0.000 0.441 43 I N 4.080 124.634 120.570 -0.026 0.000 2.382 43 I HA 0.281 4.504 4.170 0.089 0.000 0.286 43 I C -0.259 175.847 176.117 -0.018 0.000 1.002 43 I CA -0.589 60.700 61.300 -0.019 0.000 1.135 43 I CB 1.999 39.984 38.000 -0.025 0.000 1.288 43 I HN 0.432 nan 8.210 nan 0.000 0.448 44 Q N 7.381 127.183 119.800 0.003 0.000 2.626 44 Q HA 0.480 4.873 4.340 0.089 0.000 0.239 44 Q C -0.766 175.266 176.000 0.054 0.000 1.101 44 Q CA -0.323 55.491 55.803 0.019 0.000 0.918 44 Q CB 1.589 30.336 28.738 0.015 0.000 1.151 44 Q HN 0.634 nan 8.270 nan 0.000 0.531 45 M N 1.892 121.541 119.600 0.082 0.000 2.216 45 M HA 0.357 4.891 4.480 0.089 0.000 0.356 45 M C 0.105 176.585 176.300 0.301 0.000 1.205 45 M CA -0.051 55.350 55.300 0.168 0.000 1.122 45 M CB 0.748 33.455 32.600 0.178 0.000 1.571 45 M HN 0.166 nan 8.290 nan 0.000 0.464 46 R N 0.993 121.632 120.500 0.232 0.000 2.828 46 R HA 0.487 4.880 4.340 0.089 0.000 0.264 46 R C -0.724 175.528 176.300 -0.079 0.000 1.022 46 R CA -0.673 55.500 56.100 0.122 0.000 1.021 46 R CB 1.440 31.745 30.300 0.008 0.000 1.163 46 R HN 0.539 nan 8.270 nan 0.000 0.494 47 T N 3.174 117.460 114.554 -0.448 0.000 2.737 47 T HA 0.186 4.589 4.350 0.089 0.000 0.296 47 T C 1.164 175.640 174.700 -0.373 0.000 0.922 47 T CA -0.294 61.348 62.100 -0.763 0.000 1.079 47 T CB 0.630 68.964 68.868 -0.889 0.000 0.892 47 T HN 0.127 nan 8.240 nan 0.000 0.514 48 R N 2.231 122.565 120.500 -0.278 0.000 2.206 48 R HA 0.234 4.627 4.340 0.089 0.000 0.198 48 R C 0.573 176.778 176.300 -0.158 0.000 0.986 48 R CA 0.391 56.392 56.100 -0.166 0.000 1.029 48 R CB 0.315 30.553 30.300 -0.104 0.000 0.966 48 R HN 0.410 nan 8.270 nan 0.000 0.487 49 R N -0.104 120.285 120.500 -0.185 0.000 2.774 49 R HA 0.461 4.854 4.340 0.089 0.000 0.272 49 R C -0.898 175.282 176.300 -0.201 0.000 1.000 49 R CA -0.481 55.535 56.100 -0.140 0.000 0.906 49 R CB 1.972 32.239 30.300 -0.056 0.000 1.227 49 R HN -0.189 nan 8.270 nan 0.000 0.468 50 T N 2.074 116.528 114.554 -0.166 0.000 3.031 50 T HA 0.396 4.800 4.350 0.089 0.000 0.305 50 T C -0.275 174.343 174.700 -0.138 0.000 0.985 50 T CA -0.623 61.361 62.100 -0.193 0.000 1.008 50 T CB 1.113 69.826 68.868 -0.257 0.000 1.005 50 T HN 0.240 nan 8.240 nan 0.000 0.444 51 L N 4.401 125.491 121.223 -0.220 0.000 2.283 51 L HA 0.500 4.894 4.340 0.089 0.000 0.287 51 L C 0.494 177.237 176.870 -0.212 0.000 1.073 51 L CA -0.404 54.174 54.840 -0.436 0.000 0.822 51 L CB 0.210 41.553 42.059 -1.192 0.000 1.186 51 L HN 0.376 nan 8.230 nan 0.000 0.436 52 R N 3.054 123.640 120.500 0.144 0.000 2.337 52 R HA 0.608 5.002 4.340 0.089 0.000 0.319 52 R C 0.611 177.195 176.300 0.473 0.000 0.954 52 R CA -0.342 56.007 56.100 0.414 0.000 0.840 52 R CB 1.655 32.205 30.300 0.416 0.000 1.164 52 R HN 0.830 nan 8.270 nan 0.000 0.472 53 G N 1.203 110.285 108.800 0.469 0.000 4.251 53 G HA2 -0.068 3.946 3.960 0.089 0.000 0.147 53 G HA3 -0.068 3.946 3.960 0.089 0.000 0.147 53 G C -0.147 174.807 174.900 0.089 0.000 1.014 53 G CA -0.351 44.927 45.100 0.297 0.000 0.831 53 G HN 0.434 nan 8.290 nan 0.000 0.539 54 H N 0.991 120.195 119.070 0.222 0.000 2.683 54 H HA 0.360 4.968 4.556 0.086 0.000 0.339 54 H C 1.123 176.409 175.328 -0.069 0.000 1.081 54 H CA 0.260 56.346 56.048 0.063 0.000 1.432 54 H CB 1.800 31.595 29.762 0.055 0.000 1.462 54 H HN 0.042 nan 8.280 nan 0.000 0.557 55 L N 1.502 122.764 121.223 0.065 0.000 2.529 55 L HA 0.242 4.635 4.340 0.089 0.000 0.223 55 L C 1.113 177.946 176.870 -0.061 0.000 1.113 55 L CA 0.227 55.056 54.840 -0.018 0.000 0.861 55 L CB 0.205 42.258 42.059 -0.010 0.000 1.012 55 L HN 0.458 nan 8.230 nan 0.000 0.461 56 A N 0.211 122.988 122.820 -0.072 0.000 2.475 56 A HA 0.557 4.930 4.320 0.089 0.000 0.281 56 A C -0.803 176.644 177.584 -0.228 0.000 1.263 56 A CA -0.736 51.215 52.037 -0.144 0.000 0.776 56 A CB 0.863 19.782 19.000 -0.136 0.000 1.347 56 A HN 0.132 nan 8.150 nan 0.000 0.443 57 K N 0.587 120.793 120.400 -0.324 0.000 2.401 57 K HA 0.434 4.807 4.320 0.089 0.000 0.278 57 K C -0.874 175.386 176.600 -0.567 0.000 1.018 57 K CA 0.156 56.209 56.287 -0.391 0.000 0.981 57 K CB 0.207 32.383 32.500 -0.540 0.000 0.933 57 K HN 0.439 nan 8.250 nan 0.000 0.477 58 I N 3.374 123.727 120.570 -0.363 0.000 2.474 58 I HA 0.004 4.227 4.170 0.089 0.000 0.287 58 I C 0.309 176.284 176.117 -0.237 0.000 1.048 58 I CA -0.546 60.529 61.300 -0.375 0.000 1.383 58 I CB 0.428 38.290 38.000 -0.230 0.000 1.412 58 I HN 0.659 nan 8.210 nan 0.000 0.531 59 Y N 4.430 124.746 120.300 0.026 0.000 2.353 59 Y HA 0.433 5.036 4.550 0.088 0.000 0.294 59 Y C 1.016 176.949 175.900 0.056 0.000 1.135 59 Y CA 0.087 58.242 58.100 0.091 0.000 1.176 59 Y CB 0.035 38.535 38.460 0.066 0.000 1.124 59 Y HN 0.609 nan 8.280 nan 0.000 0.537 60 A N 0.055 122.984 122.820 0.181 0.000 2.564 60 A HA 0.888 5.261 4.320 0.089 0.000 0.288 60 A C -1.321 176.328 177.584 0.107 0.000 1.164 60 A CA -0.544 51.568 52.037 0.126 0.000 0.712 60 A CB 1.669 20.744 19.000 0.125 0.000 1.303 60 A HN 0.150 nan 8.150 nan 0.000 0.418 61 M N -0.303 119.366 119.600 0.116 0.000 2.490 61 M HA 0.604 5.138 4.480 0.089 0.000 0.286 61 M C -1.256 175.174 176.300 0.217 0.000 1.185 61 M CA -0.101 55.278 55.300 0.133 0.000 0.912 61 M CB 1.260 33.884 32.600 0.040 0.000 1.744 61 M HN 0.811 nan 8.290 nan 0.000 0.494 62 H N 0.771 119.917 119.070 0.127 0.000 2.934 62 H HA 0.421 5.028 4.556 0.086 0.000 0.340 62 H C -1.741 173.749 175.328 0.271 0.000 1.008 62 H CA -0.577 55.598 56.048 0.212 0.000 1.317 62 H CB 1.290 31.221 29.762 0.282 0.000 1.670 62 H HN 0.895 nan 8.280 nan 0.000 0.516 63 W N 2.958 124.338 121.300 0.133 0.000 2.137 63 W HA 0.244 4.958 4.660 0.091 0.000 0.344 63 W C 0.999 177.333 176.519 -0.309 0.000 1.286 63 W CA 0.162 57.496 57.345 -0.019 0.000 1.240 63 W CB 0.684 30.157 29.460 0.020 0.000 1.141 63 W HN 0.629 nan 8.180 nan 0.000 0.579 64 G N 0.440 109.206 108.800 -0.056 0.000 2.477 64 G HA2 0.255 4.268 3.960 0.089 0.000 0.304 64 G HA3 0.255 4.268 3.960 0.089 0.000 0.304 64 G C 0.547 175.301 174.900 -0.243 0.000 1.175 64 G CA -0.499 44.247 45.100 -0.591 0.000 0.907 64 G HN 0.478 nan 8.290 nan 0.000 0.509 65 T N 0.583 114.992 114.554 -0.242 0.000 2.759 65 T HA -0.164 4.239 4.350 0.089 0.000 0.269 65 T C 1.978 176.610 174.700 -0.114 0.000 1.042 65 T CA 1.748 63.773 62.100 -0.125 0.000 1.140 65 T CB -0.184 68.633 68.868 -0.085 0.000 0.864 65 T HN 0.757 nan 8.240 nan 0.000 0.455 66 D N 1.280 121.600 120.400 -0.133 0.000 2.392 66 D HA -0.047 4.646 4.640 0.089 0.000 0.228 66 D C 0.628 176.870 176.300 -0.097 0.000 1.003 66 D CA 0.576 54.513 54.000 -0.104 0.000 0.917 66 D CB -0.625 40.109 40.800 -0.110 0.000 0.890 66 D HN 0.250 nan 8.370 nan 0.000 0.532 67 S N -1.001 114.631 115.700 -0.114 0.000 3.445 67 S HA -0.294 4.230 4.470 0.089 0.000 0.319 67 S C 0.917 175.465 174.600 -0.087 0.000 1.209 67 S CA 1.289 59.363 58.200 -0.210 0.000 0.934 67 S CB -1.396 61.673 63.200 -0.219 0.000 0.999 67 S HN 0.688 nan 8.310 nan 0.000 0.582 68 R N -0.284 120.256 120.500 0.066 0.000 2.342 68 R HA 0.373 4.767 4.340 0.089 0.000 0.179 68 R C 0.355 176.883 176.300 0.380 0.000 0.989 68 R CA -0.017 56.161 56.100 0.130 0.000 1.125 68 R CB 0.214 30.309 30.300 -0.342 0.000 1.211 68 R HN 0.396 nan 8.270 nan 0.000 0.568 69 L N 2.892 124.241 121.223 0.209 0.000 2.421 69 L HA 0.413 4.807 4.340 0.089 0.000 0.263 69 L C -0.771 176.272 176.870 0.287 0.000 1.122 69 L CA -0.985 54.002 54.840 0.245 0.000 0.804 69 L CB 1.334 43.507 42.059 0.190 0.000 1.150 69 L HN 0.250 nan 8.230 nan 0.000 0.457 70 L N 0.399 121.822 121.223 0.333 0.000 2.556 70 L HA 0.708 5.102 4.340 0.089 0.000 0.257 70 L C -0.661 176.459 176.870 0.418 0.000 0.955 70 L CA -0.797 54.209 54.840 0.276 0.000 0.850 70 L CB 1.350 43.216 42.059 -0.321 0.000 1.398 70 L HN 0.300 nan 8.230 nan 0.000 0.412 71 V N -0.371 119.790 119.914 0.412 0.000 2.713 71 V HA 1.027 5.201 4.120 0.089 0.000 0.307 71 V C 0.108 176.382 176.094 0.299 0.000 1.052 71 V CA 0.100 62.579 62.300 0.299 0.000 0.967 71 V CB 1.299 33.197 31.823 0.125 0.000 1.019 71 V HN 1.290 nan 8.190 nan 0.000 0.459 72 S N 1.391 117.297 115.700 0.344 0.000 2.543 72 S HA 0.869 5.392 4.470 0.089 0.000 0.271 72 S C -0.595 174.154 174.600 0.249 0.000 1.148 72 S CA -0.161 58.220 58.200 0.302 0.000 0.914 72 S CB 1.328 64.764 63.200 0.393 0.000 1.096 72 S HN 2.028 nan 8.310 nan 0.000 0.471 73 A N 1.596 124.481 122.820 0.108 0.000 2.317 73 A HA 0.904 5.278 4.320 0.089 0.000 0.327 73 A C 0.011 177.535 177.584 -0.101 0.000 1.178 73 A CA -0.688 51.389 52.037 0.066 0.000 0.817 73 A CB 1.463 20.539 19.000 0.128 0.000 1.189 73 A HN 1.221 nan 8.150 nan 0.000 0.489 74 S N 0.294 115.884 115.700 -0.183 0.000 2.599 74 S HA 0.301 4.824 4.470 0.089 0.000 0.287 74 S C 0.740 175.265 174.600 -0.124 0.000 1.105 74 S CA -0.309 57.677 58.200 -0.357 0.000 0.899 74 S CB 1.691 64.472 63.200 -0.699 0.000 1.100 74 S HN 0.809 nan 8.310 nan 0.000 0.482 75 Q N 0.908 120.536 119.800 -0.287 0.000 2.376 75 Q HA -0.169 4.224 4.340 0.089 0.000 0.211 75 Q C 0.714 176.714 176.000 0.001 0.000 0.986 75 Q CA 2.175 57.973 55.803 -0.008 0.000 0.886 75 Q CB -0.255 28.381 28.738 -0.171 0.000 0.927 75 Q HN 0.799 nan 8.270 nan 0.000 0.457 76 D N -1.314 119.067 120.400 -0.031 0.000 2.352 76 D HA 0.007 4.700 4.640 0.089 0.000 0.232 76 D C 0.946 177.258 176.300 0.021 0.000 1.055 76 D CA 0.833 54.836 54.000 0.004 0.000 0.891 76 D CB -0.441 40.383 40.800 0.039 0.000 0.897 76 D HN 0.368 nan 8.370 nan 0.000 0.529 77 G N 0.061 108.881 108.800 0.034 0.000 2.176 77 G HA2 -0.261 3.752 3.960 0.089 0.000 0.252 77 G HA3 -0.261 3.752 3.960 0.089 0.000 0.252 77 G C -0.000 174.918 174.900 0.031 0.000 1.024 77 G CA 0.112 45.227 45.100 0.026 0.000 0.755 77 G HN 0.361 nan 8.290 nan 0.000 0.507 78 K N -0.836 119.610 120.400 0.076 0.000 2.259 78 K HA 0.731 5.104 4.320 0.089 0.000 0.249 78 K C -0.809 175.873 176.600 0.137 0.000 0.942 78 K CA -1.148 55.190 56.287 0.085 0.000 0.816 78 K CB 2.206 34.775 32.500 0.116 0.000 1.155 78 K HN 0.228 nan 8.250 nan 0.000 0.428 79 L N 4.039 125.276 121.223 0.024 0.000 2.388 79 L HA 0.478 4.871 4.340 0.089 0.000 0.267 79 L C -1.099 175.738 176.870 -0.056 0.000 0.995 79 L CA -0.217 54.626 54.840 0.005 0.000 0.864 79 L CB 0.604 42.565 42.059 -0.164 0.000 1.216 79 L HN 0.513 nan 8.230 nan 0.000 0.430 80 I N 4.945 125.525 120.570 0.017 0.000 2.460 80 I HA 0.421 4.644 4.170 0.089 0.000 0.298 80 I C -0.354 175.636 176.117 -0.211 0.000 0.989 80 I CA -0.655 60.477 61.300 -0.280 0.000 1.173 80 I CB 1.877 39.408 38.000 -0.781 0.000 1.338 80 I HN 0.402 nan 8.210 nan 0.000 0.456 81 I N 4.625 125.038 120.570 -0.262 0.000 2.328 81 I HA 0.240 4.464 4.170 0.089 0.000 0.287 81 I C -1.059 174.996 176.117 -0.102 0.000 1.012 81 I CA -0.349 60.939 61.300 -0.020 0.000 1.195 81 I CB 0.686 38.748 38.000 0.103 0.000 1.350 81 I HN 0.438 nan 8.210 nan 0.000 0.464 82 W N 4.637 125.984 121.300 0.078 0.000 2.512 82 W HA 0.336 5.056 4.660 0.099 0.000 0.335 82 W C 0.183 176.751 176.519 0.081 0.000 1.088 82 W CA -0.573 56.802 57.345 0.051 0.000 1.236 82 W CB 0.654 30.131 29.460 0.028 0.000 1.307 82 W HN 0.314 nan 8.180 nan 0.000 0.567 83 D N 1.153 121.739 120.400 0.310 0.000 2.467 83 D HA 0.049 4.742 4.640 0.089 0.000 0.220 83 D C 1.325 177.807 176.300 0.303 0.000 1.103 83 D CA 0.070 54.205 54.000 0.225 0.000 0.886 83 D CB 1.110 41.986 40.800 0.127 0.000 1.025 83 D HN 0.447 nan 8.370 nan 0.000 0.514 84 S N 3.382 119.306 115.700 0.374 0.000 2.420 84 S HA -0.246 4.277 4.470 0.089 0.000 0.237 84 S C 1.573 176.428 174.600 0.426 0.000 1.023 84 S CA 0.796 59.240 58.200 0.408 0.000 0.991 84 S CB -0.405 63.163 63.200 0.613 0.000 0.792 84 S HN 0.498 nan 8.310 nan 0.000 0.488 85 Y N 2.879 123.267 120.300 0.147 0.000 2.184 85 Y HA 0.030 4.639 4.550 0.097 0.000 0.290 85 Y C 3.258 179.201 175.900 0.072 0.000 1.129 85 Y CA 1.046 59.202 58.100 0.094 0.000 1.144 85 Y CB -1.330 37.176 38.460 0.077 0.000 0.995 85 Y HN 0.595 nan 8.280 nan 0.000 0.513 86 T N -5.774 108.929 114.554 0.250 0.000 3.037 86 T HA 0.105 4.509 4.350 0.089 0.000 0.251 86 T C 0.999 175.782 174.700 0.138 0.000 1.079 86 T CA 0.936 63.127 62.100 0.153 0.000 1.067 86 T CB -0.283 68.654 68.868 0.115 0.000 0.948 86 T HN 0.265 nan 8.240 nan 0.000 0.496 87 T N 0.939 115.602 114.554 0.182 0.000 6.412 87 T HA -0.195 4.209 4.350 0.089 0.000 0.279 87 T C 0.138 174.998 174.700 0.266 0.000 2.177 87 T CA 1.056 63.281 62.100 0.207 0.000 3.599 87 T CB -2.373 66.573 68.868 0.129 0.000 1.259 87 T HN 0.743 nan 8.240 nan 0.000 1.146 88 N N 1.840 120.647 118.700 0.180 0.000 2.399 88 N HA 0.335 5.128 4.740 0.089 0.000 0.250 88 N C 0.132 175.691 175.510 0.081 0.000 1.272 88 N CA -0.332 52.781 53.050 0.106 0.000 0.928 88 N CB 0.526 39.040 38.487 0.045 0.000 1.158 88 N HN 0.538 nan 8.380 nan 0.000 0.463 89 K N -0.618 119.734 120.400 -0.080 0.000 2.110 89 K HA 0.353 4.726 4.320 0.089 0.000 0.263 89 K C -0.142 176.327 176.600 -0.219 0.000 0.975 89 K CA -0.788 55.337 56.287 -0.270 0.000 0.895 89 K CB 1.509 33.724 32.500 -0.477 0.000 1.060 89 K HN 0.177 nan 8.250 nan 0.000 0.448 90 V N 1.041 120.808 119.914 -0.246 0.000 2.490 90 V HA 0.054 4.227 4.120 0.089 0.000 0.238 90 V C 0.170 175.924 176.094 -0.566 0.000 1.056 90 V CA 0.734 62.830 62.300 -0.340 0.000 1.075 90 V CB -0.661 31.027 31.823 -0.224 0.000 0.746 90 V HN 0.812 nan 8.190 nan 0.000 0.479 91 H N -1.534 117.427 119.070 -0.183 0.000 2.907 91 H HA 0.818 5.426 4.556 0.088 0.000 0.361 91 H C -0.555 174.614 175.328 -0.265 0.000 1.194 91 H CA -0.043 55.892 56.048 -0.189 0.000 1.152 91 H CB 1.848 31.514 29.762 -0.160 0.000 1.867 91 H HN 0.257 nan 8.280 nan 0.000 0.561 92 A N 1.841 124.606 122.820 -0.091 0.000 3.005 92 A HA 0.371 4.744 4.320 0.089 0.000 0.308 92 A C -1.225 176.274 177.584 -0.142 0.000 1.173 92 A CA -0.483 51.446 52.037 -0.179 0.000 0.796 92 A CB -0.571 18.299 19.000 -0.216 0.000 1.325 92 A HN 0.467 nan 8.150 nan 0.000 0.467 93 I N 1.977 122.436 120.570 -0.184 0.000 2.588 93 I HA 0.306 4.529 4.170 0.089 0.000 0.283 93 I C -2.262 173.749 176.117 -0.176 0.000 1.119 93 I CA -1.577 59.586 61.300 -0.228 0.000 1.419 93 I CB 0.583 38.285 38.000 -0.496 0.000 1.394 93 I HN 0.278 nan 8.210 nan 0.000 0.562 94 P HA 0.295 nan 4.420 nan 0.000 0.287 94 P C -0.798 176.481 177.300 -0.035 0.000 1.307 94 P CA -0.326 62.739 63.100 -0.058 0.000 0.777 94 P CB 0.482 32.164 31.700 -0.031 0.000 0.883 95 L N 3.659 124.867 121.223 -0.025 0.000 2.349 95 L HA 0.328 4.721 4.340 0.089 0.000 0.275 95 L C 1.943 178.826 176.870 0.021 0.000 1.115 95 L CA -0.305 54.546 54.840 0.019 0.000 0.820 95 L CB 0.829 42.903 42.059 0.026 0.000 1.135 95 L HN 0.401 nan 8.230 nan 0.000 0.445 96 R N 1.174 121.700 120.500 0.045 0.000 2.280 96 R HA -0.006 4.388 4.340 0.089 0.000 0.207 96 R C 0.592 176.879 176.300 -0.023 0.000 1.043 96 R CA 0.312 56.419 56.100 0.011 0.000 1.006 96 R CB 0.360 30.673 30.300 0.023 0.000 0.885 96 R HN 0.680 nan 8.270 nan 0.000 0.467 97 S N -2.100 113.593 115.700 -0.013 0.000 2.709 97 S HA 0.314 4.837 4.470 0.089 0.000 0.302 97 S C 0.343 174.916 174.600 -0.045 0.000 1.127 97 S CA -0.362 57.805 58.200 -0.056 0.000 0.905 97 S CB 1.982 65.177 63.200 -0.007 0.000 1.151 97 S HN 0.229 nan 8.310 nan 0.000 0.510 98 S N -0.146 115.491 115.700 -0.106 0.000 2.589 98 S HA 0.247 4.771 4.470 0.089 0.000 0.235 98 S C -0.202 174.497 174.600 0.166 0.000 1.051 98 S CA -0.351 57.836 58.200 -0.022 0.000 0.978 98 S CB -0.118 63.000 63.200 -0.138 0.000 0.929 98 S HN 0.667 nan 8.310 nan 0.000 0.523 99 W N 3.823 125.115 121.300 -0.013 0.000 1.603 99 W HA 0.557 5.269 4.660 0.088 0.000 0.392 99 W C -0.604 175.842 176.519 -0.121 0.000 0.661 99 W CA -1.688 55.595 57.345 -0.104 0.000 2.021 99 W CB -0.725 28.669 29.460 -0.111 0.000 1.759 99 W HN -0.023 nan 8.180 nan 0.000 0.334 100 V N 3.470 123.458 119.914 0.124 0.000 2.465 100 V HA 0.156 4.330 4.120 0.089 0.000 0.279 100 V C 1.056 177.130 176.094 -0.033 0.000 1.045 100 V CA -0.051 62.301 62.300 0.086 0.000 0.938 100 V CB 1.821 33.737 31.823 0.155 0.000 0.986 100 V HN 0.230 nan 8.190 nan 0.000 0.467 101 M N 1.835 121.416 119.600 -0.032 0.000 2.730 101 M HA 0.170 4.704 4.480 0.089 0.000 0.258 101 M C 0.753 177.070 176.300 0.029 0.000 1.279 101 M CA 0.724 55.983 55.300 -0.070 0.000 1.183 101 M CB 0.850 33.400 32.600 -0.082 0.000 1.291 101 M HN 0.710 nan 8.290 nan 0.000 0.518 102 T N 0.456 115.039 114.554 0.048 0.000 2.883 102 T HA 0.546 4.949 4.350 0.089 0.000 0.301 102 T C -1.740 173.008 174.700 0.079 0.000 1.158 102 T CA -0.692 61.442 62.100 0.057 0.000 1.007 102 T CB 1.940 70.819 68.868 0.018 0.000 1.186 102 T HN 0.467 nan 8.240 nan 0.000 0.499 103 C N 1.929 121.289 119.300 0.100 0.000 2.880 103 C HA 1.014 5.527 4.460 0.089 0.000 0.320 103 C C -0.458 174.654 174.990 0.203 0.000 1.176 103 C CA -0.607 58.499 59.018 0.146 0.000 1.390 103 C CB 0.361 28.196 27.740 0.158 0.000 1.846 103 C HN 1.232 nan 8.230 nan 0.000 0.478 104 A N 1.718 124.716 122.820 0.297 0.000 2.469 104 A HA 0.851 5.225 4.320 0.089 0.000 0.299 104 A C -1.969 176.038 177.584 0.704 0.000 1.098 104 A CA -0.428 51.934 52.037 0.542 0.000 0.737 104 A CB 1.366 20.601 19.000 0.391 0.000 1.312 104 A HN 1.182 nan 8.150 nan 0.000 0.414 105 Y N 0.867 121.568 120.300 0.668 0.000 2.352 105 Y HA 0.586 5.192 4.550 0.093 0.000 0.339 105 Y C 0.517 176.474 175.900 0.095 0.000 0.992 105 Y CA -0.588 57.657 58.100 0.241 0.000 1.100 105 Y CB 1.672 40.146 38.460 0.024 0.000 1.192 105 Y HN 0.949 nan 8.280 nan 0.000 0.458 106 A N 7.318 130.065 122.820 -0.122 0.000 2.388 106 A HA 0.367 4.740 4.320 0.089 0.000 0.257 106 A C -1.891 175.691 177.584 -0.003 0.000 1.095 106 A CA -1.304 50.440 52.037 -0.488 0.000 0.791 106 A CB 0.227 18.669 19.000 -0.929 0.000 1.029 106 A HN 0.717 nan 8.150 nan 0.000 0.489 107 P HA -0.195 nan 4.420 nan 0.000 0.217 107 P C 1.589 178.897 177.300 0.012 0.000 1.148 107 P CA 2.098 65.218 63.100 0.033 0.000 0.828 107 P CB 0.131 31.870 31.700 0.066 0.000 0.783 108 S N -1.979 113.738 115.700 0.029 0.000 2.515 108 S HA 0.114 4.637 4.470 0.089 0.000 0.231 108 S C 1.772 176.394 174.600 0.037 0.000 0.987 108 S CA 0.701 58.923 58.200 0.036 0.000 0.936 108 S CB -1.418 61.821 63.200 0.065 0.000 0.766 108 S HN 0.297 nan 8.310 nan 0.000 0.528 109 G N 1.804 110.649 108.800 0.076 0.000 2.155 109 G HA2 -0.293 3.720 3.960 0.089 0.000 0.257 109 G HA3 -0.293 3.720 3.960 0.089 0.000 0.257 109 G C 0.717 175.696 174.900 0.132 0.000 0.983 109 G CA 0.421 45.639 45.100 0.196 0.000 0.676 109 G HN 0.555 nan 8.290 nan 0.000 0.528 110 N N -0.921 117.772 118.700 -0.012 0.000 2.415 110 N HA 0.160 4.953 4.740 0.089 0.000 0.176 110 N C 0.288 175.427 175.510 -0.619 0.000 1.042 110 N CA 1.024 53.900 53.050 -0.289 0.000 0.902 110 N CB 0.205 38.497 38.487 -0.325 0.000 0.986 110 N HN 0.559 nan 8.380 nan 0.000 0.447 111 Y N -0.740 119.453 120.300 -0.178 0.000 2.634 111 Y HA 0.554 5.156 4.550 0.088 0.000 0.340 111 Y C 0.058 175.755 175.900 -0.338 0.000 1.058 111 Y CA -1.371 56.592 58.100 -0.229 0.000 1.081 111 Y CB 1.594 39.921 38.460 -0.222 0.000 1.295 111 Y HN -0.278 nan 8.280 nan 0.000 0.487 112 V N -1.545 118.423 119.914 0.091 0.000 3.087 112 V HA 1.048 5.221 4.120 0.089 0.000 0.306 112 V C -1.154 175.258 176.094 0.530 0.000 1.187 112 V CA -1.092 61.315 62.300 0.178 0.000 0.999 112 V CB 1.378 33.122 31.823 -0.132 0.000 1.049 112 V HN 1.155 nan 8.190 nan 0.000 0.431 113 A N 1.269 124.412 122.820 0.538 0.000 2.527 113 A HA 1.063 5.436 4.320 0.089 0.000 0.293 113 A C -0.314 177.401 177.584 0.218 0.000 1.117 113 A CA -0.086 52.143 52.037 0.320 0.000 0.723 113 A CB 1.675 20.677 19.000 0.004 0.000 1.313 113 A HN 2.748 nan 8.150 nan 0.000 0.411 114 C N -1.076 118.321 119.300 0.163 0.000 3.285 114 C HA 1.020 5.533 4.460 0.089 0.000 0.325 114 C C -0.014 175.015 174.990 0.066 0.000 1.304 114 C CA 0.190 59.285 59.018 0.129 0.000 1.319 114 C CB 1.147 28.993 27.740 0.176 0.000 1.640 114 C HN 2.306 nan 8.230 nan 0.000 0.477 115 G N -0.223 108.606 108.800 0.049 0.000 2.623 115 G HA2 0.976 4.990 3.960 0.089 0.000 0.290 115 G HA3 0.976 4.990 3.960 0.089 0.000 0.290 115 G C -0.522 174.403 174.900 0.041 0.000 1.437 115 G CA 0.125 45.239 45.100 0.023 0.000 0.798 115 G HN 2.328 nan 8.290 nan 0.000 0.488 116 G N -1.544 107.286 108.800 0.051 0.000 2.562 116 G HA2 0.401 4.414 3.960 0.089 0.000 0.190 116 G HA3 0.401 4.414 3.960 0.089 0.000 0.190 116 G C 0.196 175.157 174.900 0.102 0.000 1.196 116 G CA -0.412 44.724 45.100 0.061 0.000 0.986 116 G HN 0.723 nan 8.290 nan 0.000 0.512 117 L N 2.316 123.606 121.223 0.111 0.000 2.633 117 L HA 0.067 4.460 4.340 0.089 0.000 0.235 117 L C 1.983 178.954 176.870 0.168 0.000 1.163 117 L CA 1.887 56.813 54.840 0.144 0.000 0.859 117 L CB -0.921 41.223 42.059 0.141 0.000 0.973 117 L HN 0.758 nan 8.230 nan 0.000 0.451 118 D N -1.508 118.972 120.400 0.133 0.000 2.340 118 D HA -0.146 4.548 4.640 0.089 0.000 0.220 118 D C 0.367 176.707 176.300 0.067 0.000 1.039 118 D CA -0.031 54.025 54.000 0.094 0.000 0.866 118 D CB -0.172 40.667 40.800 0.066 0.000 0.913 118 D HN 0.119 nan 8.370 nan 0.000 0.523 119 N N -0.325 118.422 118.700 0.078 0.000 2.681 119 N HA -0.186 4.607 4.740 0.089 0.000 0.250 119 N C -0.838 174.691 175.510 0.030 0.000 1.133 119 N CA 0.771 53.861 53.050 0.067 0.000 0.732 119 N CB -1.437 37.097 38.487 0.080 0.000 1.107 119 N HN 0.544 nan 8.380 nan 0.000 0.559 120 I N -0.873 119.691 120.570 -0.011 0.000 2.582 120 I HA 0.244 4.467 4.170 0.089 0.000 0.292 120 I C -0.151 175.891 176.117 -0.125 0.000 1.066 120 I CA -0.881 60.365 61.300 -0.090 0.000 1.053 120 I CB 2.207 40.157 38.000 -0.085 0.000 1.241 120 I HN 0.020 nan 8.210 nan 0.000 0.421 121 C N 4.828 123.981 119.300 -0.244 0.000 2.303 121 C HA 0.533 5.046 4.460 0.089 0.000 0.341 121 C C 0.442 175.291 174.990 -0.235 0.000 1.244 121 C CA -0.108 58.763 59.018 -0.246 0.000 1.765 121 C CB -0.521 26.986 27.740 -0.389 0.000 2.379 121 C HN 0.757 nan 8.230 nan 0.000 0.530 122 S N 6.234 121.849 115.700 -0.141 0.000 2.442 122 S HA 0.622 5.145 4.470 0.089 0.000 0.297 122 S C -0.574 173.904 174.600 -0.204 0.000 1.131 122 S CA -0.375 57.696 58.200 -0.215 0.000 1.092 122 S CB 0.818 63.904 63.200 -0.191 0.000 0.998 122 S HN 0.625 nan 8.310 nan 0.000 0.478 123 I N 3.469 123.880 120.570 -0.265 0.000 2.359 123 I HA 0.415 4.638 4.170 0.089 0.000 0.294 123 I C -0.790 175.209 176.117 -0.197 0.000 0.987 123 I CA -0.348 60.923 61.300 -0.048 0.000 1.225 123 I CB 0.537 38.560 38.000 0.039 0.000 1.366 123 I HN 0.524 nan 8.210 nan 0.000 0.466 124 Y N 3.849 124.239 120.300 0.151 0.000 2.468 124 Y HA 0.482 5.085 4.550 0.089 0.000 0.342 124 Y C 0.290 176.234 175.900 0.073 0.000 1.021 124 Y CA -0.884 57.258 58.100 0.070 0.000 1.079 124 Y CB 1.354 39.803 38.460 -0.018 0.000 1.226 124 Y HN 0.428 nan 8.280 nan 0.000 0.460 125 N N 2.572 121.344 118.700 0.120 0.000 2.424 125 N HA 0.274 5.068 4.740 0.089 0.000 0.271 125 N C -0.259 175.108 175.510 -0.238 0.000 0.985 125 N CA -0.334 52.631 53.050 -0.142 0.000 0.921 125 N CB 1.195 39.619 38.487 -0.105 0.000 1.149 125 N HN 0.811 nan 8.380 nan 0.000 0.492 126 L N 0.627 121.625 121.223 -0.375 0.000 2.693 126 L HA 0.544 4.937 4.340 0.089 0.000 0.235 126 L C 0.846 177.551 176.870 -0.275 0.000 1.127 126 L CA -0.075 54.473 54.840 -0.486 0.000 0.914 126 L CB 0.192 41.874 42.059 -0.628 0.000 1.193 126 L HN 0.089 nan 8.230 nan 0.000 0.502 127 K N 0.798 121.037 120.400 -0.268 0.000 2.514 127 K HA 0.267 4.640 4.320 0.089 0.000 0.207 127 K C 0.018 176.537 176.600 -0.135 0.000 1.035 127 K CA -0.133 56.055 56.287 -0.165 0.000 1.113 127 K CB 0.246 32.631 32.500 -0.192 0.000 0.846 127 K HN 0.102 nan 8.250 nan 0.000 0.491 128 T N 0.704 115.182 114.554 -0.127 0.000 2.946 128 T HA -0.027 4.376 4.350 0.089 0.000 0.312 128 T C 1.040 175.718 174.700 -0.036 0.000 1.066 128 T CA 0.059 62.115 62.100 -0.073 0.000 1.138 128 T CB 0.789 69.626 68.868 -0.051 0.000 1.014 128 T HN 0.131 nan 8.240 nan 0.000 0.544 129 R N 1.176 121.663 120.500 -0.022 0.000 2.328 129 R HA -0.009 4.385 4.340 0.089 0.000 0.200 129 R C 1.770 178.067 176.300 -0.005 0.000 0.983 129 R CA 0.578 56.672 56.100 -0.010 0.000 1.062 129 R CB 0.059 30.357 30.300 -0.004 0.000 0.956 129 R HN 0.797 nan 8.270 nan 0.000 0.479 130 E N -1.388 118.808 120.200 -0.006 0.000 2.372 130 E HA 0.018 4.421 4.350 0.089 0.000 0.201 130 E C 0.667 177.268 176.600 0.003 0.000 0.938 130 E CA 0.749 57.149 56.400 -0.001 0.000 0.944 130 E CB 0.445 30.145 29.700 -0.000 0.000 0.937 130 E HN 0.331 nan 8.360 nan 0.000 0.495 131 G N 1.212 110.016 108.800 0.006 0.000 2.141 131 G HA2 -0.187 3.826 3.960 0.089 0.000 0.231 131 G HA3 -0.187 3.826 3.960 0.089 0.000 0.231 131 G C -0.367 174.555 174.900 0.036 0.000 0.984 131 G CA 0.156 45.270 45.100 0.023 0.000 0.660 131 G HN 0.235 nan 8.290 nan 0.000 0.525 132 N N 0.076 118.786 118.700 0.018 0.000 2.410 132 N HA 0.436 5.229 4.740 0.089 0.000 0.287 132 N C 0.031 175.539 175.510 -0.003 0.000 1.044 132 N CA -0.369 52.692 53.050 0.019 0.000 0.881 132 N CB 2.411 40.906 38.487 0.012 0.000 1.405 132 N HN 0.072 nan 8.380 nan 0.000 0.490 133 V N 2.998 122.901 119.914 -0.019 0.000 2.529 133 V HA 0.172 4.345 4.120 0.089 0.000 0.292 133 V C 0.648 176.769 176.094 0.044 0.000 1.028 133 V CA 0.249 62.525 62.300 -0.039 0.000 1.074 133 V CB -0.253 31.500 31.823 -0.115 0.000 0.958 133 V HN 0.476 nan 8.190 nan 0.000 0.481 134 R N 2.617 123.162 120.500 0.076 0.000 2.651 134 R HA 0.468 4.861 4.340 0.089 0.000 0.278 134 R C -1.334 175.011 176.300 0.076 0.000 1.010 134 R CA -1.038 55.117 56.100 0.090 0.000 0.896 134 R CB 2.290 32.613 30.300 0.038 0.000 1.211 134 R HN 0.470 nan 8.270 nan 0.000 0.456 135 V N 2.973 122.891 119.914 0.007 0.000 2.442 135 V HA -0.115 4.058 4.120 0.089 0.000 0.272 135 V C 1.603 177.620 176.094 -0.128 0.000 0.989 135 V CA 0.854 63.009 62.300 -0.241 0.000 1.123 135 V CB 0.259 31.909 31.823 -0.289 0.000 1.008 135 V HN 1.002 nan 8.190 nan 0.000 0.469 136 S N 3.571 119.225 115.700 -0.076 0.000 2.481 136 S HA 0.084 4.607 4.470 0.089 0.000 0.231 136 S C 0.764 175.338 174.600 -0.045 0.000 0.996 136 S CA 0.139 58.339 58.200 -0.000 0.000 0.942 136 S CB 0.169 63.447 63.200 0.130 0.000 0.768 136 S HN 0.711 nan 8.310 nan 0.000 0.520 137 R N 0.221 120.653 120.500 -0.113 0.000 2.728 137 R HA 0.359 4.752 4.340 0.089 0.000 0.259 137 R C -2.465 173.727 176.300 -0.181 0.000 1.057 137 R CA -0.179 55.849 56.100 -0.119 0.000 0.908 137 R CB 0.973 31.219 30.300 -0.090 0.000 1.259 137 R HN 0.281 nan 8.270 nan 0.000 0.472 138 E N 3.968 124.070 120.200 -0.165 0.000 2.199 138 E HA 0.360 4.763 4.350 0.089 0.000 0.265 138 E C -0.660 175.809 176.600 -0.219 0.000 0.882 138 E CA -0.680 55.604 56.400 -0.194 0.000 0.759 138 E CB 1.930 31.539 29.700 -0.151 0.000 1.148 138 E HN 0.380 nan 8.360 nan 0.000 0.412 139 L N 3.069 124.085 121.223 -0.344 0.000 2.475 139 L HA 0.387 4.780 4.340 0.089 0.000 0.253 139 L C 0.320 176.842 176.870 -0.579 0.000 1.137 139 L CA -0.485 54.021 54.840 -0.556 0.000 1.058 139 L CB 0.377 41.834 42.059 -1.004 0.000 1.382 139 L HN 0.517 nan 8.230 nan 0.000 0.416 140 A N 0.849 123.507 122.820 -0.271 0.000 2.366 140 A HA 0.700 5.073 4.320 0.089 0.000 0.249 140 A C 1.123 178.680 177.584 -0.045 0.000 1.084 140 A CA 0.763 52.717 52.037 -0.137 0.000 0.794 140 A CB 0.649 19.620 19.000 -0.048 0.000 1.034 140 A HN 0.804 nan 8.150 nan 0.000 0.491 141 G N -0.623 108.220 108.800 0.072 0.000 3.967 141 G HA2 -0.042 3.971 3.960 0.089 0.000 0.210 141 G HA3 -0.042 3.971 3.960 0.089 0.000 0.210 141 G C 0.161 175.148 174.900 0.144 0.000 1.127 141 G CA -0.159 45.083 45.100 0.236 0.000 0.887 141 G HN 0.815 nan 8.290 nan 0.000 0.367 142 H N 1.989 121.178 119.070 0.199 0.000 2.848 142 H HA 0.351 4.961 4.556 0.089 0.000 0.341 142 H C 1.541 176.899 175.328 0.050 0.000 1.060 142 H CA 1.345 57.464 56.048 0.117 0.000 1.444 142 H CB 1.599 31.408 29.762 0.079 0.000 1.446 142 H HN 0.357 nan 8.280 nan 0.000 0.583 143 T N 0.332 114.989 114.554 0.173 0.000 3.163 143 T HA 0.310 4.714 4.350 0.089 0.000 0.252 143 T C 0.873 175.603 174.700 0.050 0.000 1.056 143 T CA -0.009 62.144 62.100 0.088 0.000 0.947 143 T CB 0.136 69.041 68.868 0.062 0.000 1.016 143 T HN 0.588 nan 8.240 nan 0.000 0.554 144 G N 0.563 109.378 108.800 0.025 0.000 2.725 144 G HA2 0.548 4.562 3.960 0.089 0.000 0.288 144 G HA3 0.548 4.562 3.960 0.089 0.000 0.288 144 G C -0.977 173.868 174.900 -0.091 0.000 1.399 144 G CA -1.306 43.744 45.100 -0.083 0.000 0.859 144 G HN 0.404 nan 8.290 nan 0.000 0.479 145 Y N -0.840 119.432 120.300 -0.047 0.000 2.550 145 Y HA 0.568 5.171 4.550 0.088 0.000 0.343 145 Y C -0.076 175.753 175.900 -0.118 0.000 1.245 145 Y CA -1.175 56.885 58.100 -0.067 0.000 1.462 145 Y CB 0.406 38.816 38.460 -0.083 0.000 1.340 145 Y HN 0.259 nan 8.280 nan 0.000 0.604 146 L N 3.367 124.659 121.223 0.114 0.000 2.265 146 L HA 0.255 4.649 4.340 0.089 0.000 0.288 146 L C 0.960 177.888 176.870 0.097 0.000 1.058 146 L CA 0.590 55.422 54.840 -0.013 0.000 0.809 146 L CB 1.207 43.246 42.059 -0.033 0.000 1.179 146 L HN 0.970 nan 8.230 nan 0.000 0.429 147 S N 1.395 117.126 115.700 0.052 0.000 2.497 147 S HA 0.181 4.705 4.470 0.089 0.000 0.218 147 S C 0.480 175.084 174.600 0.006 0.000 1.023 147 S CA -0.203 58.050 58.200 0.089 0.000 0.913 147 S CB 0.178 63.456 63.200 0.129 0.000 0.800 147 S HN 0.563 nan 8.310 nan 0.000 0.505 148 C N 1.105 120.380 119.300 -0.042 0.000 3.241 148 C HA 0.739 5.252 4.460 0.089 0.000 0.348 148 C C -1.507 173.431 174.990 -0.086 0.000 1.180 148 C CA -0.659 58.326 59.018 -0.054 0.000 1.273 148 C CB 0.708 28.417 27.740 -0.052 0.000 1.620 148 C HN 0.918 nan 8.230 nan 0.000 0.510 149 C N 4.547 123.791 119.300 -0.093 0.000 3.082 149 C HA 0.959 5.473 4.460 0.089 0.000 0.324 149 C C -1.281 173.629 174.990 -0.133 0.000 1.210 149 C CA -0.614 58.325 59.018 -0.131 0.000 1.366 149 C CB 1.849 29.493 27.740 -0.160 0.000 1.756 149 C HN 1.023 nan 8.230 nan 0.000 0.485 150 R N 1.284 121.692 120.500 -0.153 0.000 2.548 150 R HA 0.464 4.858 4.340 0.089 0.000 0.280 150 R C -1.742 174.537 176.300 -0.036 0.000 1.061 150 R CA -0.486 55.585 56.100 -0.047 0.000 0.915 150 R CB 1.597 31.890 30.300 -0.012 0.000 1.210 150 R HN 0.847 nan 8.270 nan 0.000 0.442 151 F N 3.238 123.265 119.950 0.128 0.000 2.467 151 F HA 0.095 4.674 4.527 0.087 0.000 0.362 151 F C 1.894 177.753 175.800 0.098 0.000 1.090 151 F CA -0.171 57.898 58.000 0.114 0.000 1.202 151 F CB 0.707 39.800 39.000 0.155 0.000 1.113 151 F HN 0.276 nan 8.300 nan 0.000 0.541 152 L N 2.098 123.463 121.223 0.237 0.000 2.127 152 L HA 0.008 4.401 4.340 0.089 0.000 0.203 152 L C 0.765 177.744 176.870 0.182 0.000 1.080 152 L CA 1.446 56.382 54.840 0.160 0.000 0.768 152 L CB -0.685 41.438 42.059 0.105 0.000 0.924 152 L HN 0.727 nan 8.230 nan 0.000 0.444 153 D N -2.944 117.588 120.400 0.221 0.000 3.145 153 D HA -0.027 4.666 4.640 0.089 0.000 0.345 153 D C -0.252 176.168 176.300 0.200 0.000 1.391 153 D CA -0.351 53.752 54.000 0.171 0.000 0.930 153 D CB 0.410 41.276 40.800 0.111 0.000 1.451 153 D HN -0.272 nan 8.370 nan 0.000 0.555 154 D N -0.747 119.710 120.400 0.096 0.000 2.363 154 D HA 0.067 4.760 4.640 0.089 0.000 0.220 154 D C 0.805 177.085 176.300 -0.033 0.000 0.994 154 D CA 0.523 54.522 54.000 -0.002 0.000 0.890 154 D CB 0.015 40.821 40.800 0.010 0.000 0.906 154 D HN 0.251 nan 8.370 nan 0.000 0.530 155 N N -0.207 118.522 118.700 0.048 0.000 2.397 155 N HA 0.045 4.838 4.740 0.089 0.000 0.190 155 N C 0.258 175.808 175.510 0.067 0.000 1.099 155 N CA 0.166 53.235 53.050 0.032 0.000 0.876 155 N CB 1.077 39.583 38.487 0.032 0.000 1.143 155 N HN 0.228 nan 8.380 nan 0.000 0.468 156 Q N 0.525 120.387 119.800 0.105 0.000 2.377 156 Q HA 0.599 4.992 4.340 0.089 0.000 0.271 156 Q C -1.147 174.911 176.000 0.096 0.000 1.077 156 Q CA -0.475 55.388 55.803 0.099 0.000 0.820 156 Q CB 3.351 32.138 28.738 0.083 0.000 1.347 156 Q HN 0.089 nan 8.270 nan 0.000 0.444 157 I N 0.698 121.300 120.570 0.054 0.000 2.802 157 I HA 0.510 4.733 4.170 0.089 0.000 0.298 157 I C -1.725 174.416 176.117 0.040 0.000 1.176 157 I CA -1.035 60.227 61.300 -0.063 0.000 1.025 157 I CB 2.236 40.037 38.000 -0.332 0.000 1.243 157 I HN 0.454 nan 8.210 nan 0.000 0.424 158 V N 5.912 125.785 119.914 -0.068 0.000 2.555 158 V HA 0.788 4.961 4.120 0.089 0.000 0.302 158 V C -0.491 175.547 176.094 -0.094 0.000 1.038 158 V CA 0.139 62.371 62.300 -0.112 0.000 0.887 158 V CB 2.126 33.692 31.823 -0.428 0.000 0.991 158 V HN 0.879 nan 8.190 nan 0.000 0.434 159 T N 2.298 116.880 114.554 0.047 0.000 2.912 159 T HA 0.716 5.119 4.350 0.089 0.000 0.299 159 T C -0.498 174.198 174.700 -0.005 0.000 1.052 159 T CA -0.296 61.829 62.100 0.042 0.000 0.996 159 T CB 1.673 70.647 68.868 0.176 0.000 1.070 159 T HN 1.011 nan 8.240 nan 0.000 0.465 160 S N 1.554 117.169 115.700 -0.141 0.000 2.509 160 S HA 0.819 5.342 4.470 0.089 0.000 0.297 160 S C -0.255 174.132 174.600 -0.355 0.000 1.118 160 S CA -0.739 57.345 58.200 -0.192 0.000 1.074 160 S CB 1.617 64.738 63.200 -0.131 0.000 1.038 160 S HN 1.040 nan 8.310 nan 0.000 0.498 161 S N 0.634 116.063 115.700 -0.451 0.000 2.627 161 S HA 0.680 5.203 4.470 0.089 0.000 0.283 161 S C 1.103 175.357 174.600 -0.578 0.000 1.127 161 S CA -0.220 57.629 58.200 -0.585 0.000 0.863 161 S CB 1.028 63.694 63.200 -0.890 0.000 1.121 161 S HN 1.099 nan 8.310 nan 0.000 0.479 162 G N 0.731 108.939 108.800 -0.987 0.000 2.625 162 G HA2 -0.076 3.938 3.960 0.089 0.000 0.214 162 G HA3 -0.076 3.938 3.960 0.089 0.000 0.214 162 G C 0.536 175.160 174.900 -0.460 0.000 1.132 162 G CA 0.951 45.351 45.100 -1.167 0.000 0.782 162 G HN 0.877 nan 8.290 nan 0.000 0.538 163 D N -1.062 119.162 120.400 -0.293 0.000 2.352 163 D HA 0.080 4.774 4.640 0.089 0.000 0.232 163 D C 1.049 177.320 176.300 -0.048 0.000 1.055 163 D CA 0.706 54.647 54.000 -0.099 0.000 0.891 163 D CB -0.577 40.229 40.800 0.009 0.000 0.897 163 D HN 0.076 nan 8.370 nan 0.000 0.529 164 T N -1.890 112.608 114.554 -0.093 0.000 5.383 164 T HA -0.200 4.203 4.350 0.089 0.000 0.279 164 T C 0.312 175.054 174.700 0.070 0.000 1.930 164 T CA 1.231 63.324 62.100 -0.013 0.000 3.248 164 T CB -2.774 66.116 68.868 0.038 0.000 1.367 164 T HN 0.745 nan 8.240 nan 0.000 1.030 165 T N -2.343 112.242 114.554 0.052 0.000 2.883 165 T HA 0.739 5.142 4.350 0.089 0.000 0.296 165 T C -0.075 174.697 174.700 0.119 0.000 1.117 165 T CA -0.743 61.424 62.100 0.111 0.000 1.006 165 T CB 2.270 71.215 68.868 0.129 0.000 1.191 165 T HN 0.308 nan 8.240 nan 0.000 0.508 166 C N 1.038 120.407 119.300 0.116 0.000 2.595 166 C HA 1.046 5.559 4.460 0.089 0.000 0.338 166 C C 0.329 175.464 174.990 0.242 0.000 1.219 166 C CA -0.245 58.835 59.018 0.104 0.000 1.811 166 C CB 0.983 28.636 27.740 -0.145 0.000 2.313 166 C HN 1.307 nan 8.230 nan 0.000 0.499 167 A N 1.072 124.016 122.820 0.208 0.000 2.572 167 A HA 0.789 5.163 4.320 0.089 0.000 0.295 167 A C -1.750 175.780 177.584 -0.090 0.000 1.072 167 A CA -0.350 51.679 52.037 -0.012 0.000 0.691 167 A CB 1.115 19.897 19.000 -0.363 0.000 1.291 167 A HN 0.808 nan 8.150 nan 0.000 0.404 168 L N 0.563 121.648 121.223 -0.231 0.000 2.317 168 L HA 0.930 5.323 4.340 0.089 0.000 0.281 168 L C -1.683 174.950 176.870 -0.395 0.000 1.024 168 L CA -0.428 54.337 54.840 -0.124 0.000 0.810 168 L CB 0.990 43.081 42.059 0.054 0.000 1.240 168 L HN 0.679 nan 8.230 nan 0.000 0.427 169 W N 3.100 124.372 121.300 -0.048 0.000 2.819 169 W HA 0.385 5.098 4.660 0.088 0.000 0.337 169 W C -0.514 175.976 176.519 -0.048 0.000 1.077 169 W CA -0.609 56.700 57.345 -0.060 0.000 1.226 169 W CB 1.207 30.616 29.460 -0.086 0.000 1.419 169 W HN 0.472 nan 8.180 nan 0.000 0.502 170 D N 3.605 124.105 120.400 0.166 0.000 2.441 170 D HA 0.139 4.832 4.640 0.089 0.000 0.221 170 D C 1.129 177.493 176.300 0.106 0.000 1.156 170 D CA -0.018 54.039 54.000 0.096 0.000 0.896 170 D CB 0.682 41.512 40.800 0.050 0.000 1.028 170 D HN 0.478 nan 8.370 nan 0.000 0.509 171 I N 2.782 123.397 120.570 0.076 0.000 2.185 171 I HA -0.325 3.898 4.170 0.089 0.000 0.246 171 I C 2.222 178.338 176.117 -0.001 0.000 1.088 171 I CA 0.969 62.281 61.300 0.020 0.000 1.347 171 I CB -0.118 37.866 38.000 -0.026 0.000 1.041 171 I HN 0.405 nan 8.210 nan 0.000 0.415 172 E N 0.729 120.928 120.200 -0.001 0.000 2.023 172 E HA -0.225 4.178 4.350 0.089 0.000 0.196 172 E C 2.304 178.911 176.600 0.011 0.000 1.003 172 E CA 2.317 58.716 56.400 -0.002 0.000 0.809 172 E CB -0.793 28.908 29.700 0.002 0.000 0.755 172 E HN 0.632 nan 8.360 nan 0.000 0.449 173 T N -2.908 111.660 114.554 0.024 0.000 3.043 173 T HA 0.207 4.610 4.350 0.089 0.000 0.263 173 T C 1.631 176.358 174.700 0.045 0.000 1.094 173 T CA 1.126 63.243 62.100 0.028 0.000 1.127 173 T CB 0.167 69.050 68.868 0.025 0.000 0.905 173 T HN 0.352 nan 8.240 nan 0.000 0.490 174 G N 0.878 109.722 108.800 0.073 0.000 2.179 174 G HA2 -0.273 3.740 3.960 0.089 0.000 0.260 174 G HA3 -0.273 3.740 3.960 0.089 0.000 0.260 174 G C -0.010 175.026 174.900 0.226 0.000 0.977 174 G CA 0.241 45.411 45.100 0.117 0.000 0.641 174 G HN 0.694 nan 8.290 nan 0.000 0.533 175 Q N -0.182 119.702 119.800 0.140 0.000 2.454 175 Q HA 0.382 4.776 4.340 0.089 0.000 0.247 175 Q C 0.471 176.475 176.000 0.008 0.000 1.028 175 Q CA 0.177 56.023 55.803 0.071 0.000 0.910 175 Q CB 0.470 29.208 28.738 0.001 0.000 1.276 175 Q HN 0.430 nan 8.270 nan 0.000 0.489 176 Q N 1.250 120.898 119.800 -0.253 0.000 2.563 176 Q HA 0.087 4.480 4.340 0.089 0.000 0.232 176 Q C 0.410 176.144 176.000 -0.445 0.000 1.106 176 Q CA -0.176 55.195 55.803 -0.721 0.000 0.913 176 Q CB 0.571 28.696 28.738 -1.022 0.000 1.175 176 Q HN 0.869 nan 8.270 nan 0.000 0.540 177 T N -0.514 113.848 114.554 -0.320 0.000 2.849 177 T HA -0.041 4.362 4.350 0.089 0.000 0.270 177 T C 0.484 175.047 174.700 -0.229 0.000 1.066 177 T CA 1.113 63.091 62.100 -0.203 0.000 1.130 177 T CB 0.020 68.821 68.868 -0.110 0.000 0.864 177 T HN 0.452 nan 8.240 nan 0.000 0.481 178 T N 0.409 114.776 114.554 -0.312 0.000 3.012 178 T HA 0.481 4.884 4.350 0.089 0.000 0.330 178 T C -1.266 173.164 174.700 -0.450 0.000 1.321 178 T CA -0.769 61.106 62.100 -0.376 0.000 1.067 178 T CB 2.268 70.903 68.868 -0.389 0.000 1.235 178 T HN 0.052 nan 8.240 nan 0.000 0.479 179 T N 2.508 116.760 114.554 -0.503 0.000 2.812 179 T HA 0.610 5.013 4.350 0.089 0.000 0.282 179 T C -1.060 173.372 174.700 -0.446 0.000 0.990 179 T CA -0.477 61.415 62.100 -0.347 0.000 0.960 179 T CB 0.239 68.969 68.868 -0.231 0.000 0.948 179 T HN 0.371 nan 8.240 nan 0.000 0.438 180 F N 3.226 123.071 119.950 -0.175 0.000 2.334 180 F HA 0.456 5.037 4.527 0.091 0.000 0.367 180 F C 1.238 176.902 175.800 -0.228 0.000 1.115 180 F CA -0.869 56.941 58.000 -0.317 0.000 1.116 180 F CB 0.900 39.414 39.000 -0.809 0.000 1.230 180 F HN 0.468 nan 8.300 nan 0.000 0.484 181 T N -1.180 113.487 114.554 0.189 0.000 2.942 181 T HA 0.838 5.241 4.350 0.089 0.000 0.289 181 T C 0.519 175.491 174.700 0.454 0.000 1.044 181 T CA -0.146 62.114 62.100 0.265 0.000 1.023 181 T CB 2.053 71.004 68.868 0.137 0.000 1.123 181 T HN 0.769 nan 8.240 nan 0.000 0.512 182 G N -0.085 108.912 108.800 0.329 0.000 3.505 182 G HA2 -0.048 3.966 3.960 0.089 0.000 0.210 182 G HA3 -0.048 3.966 3.960 0.089 0.000 0.210 182 G C 0.065 175.049 174.900 0.141 0.000 1.047 182 G CA -0.537 44.679 45.100 0.194 0.000 0.884 182 G HN 0.904 nan 8.290 nan 0.000 0.434 183 H N 1.520 120.744 119.070 0.257 0.000 2.852 183 H HA 0.372 4.981 4.556 0.089 0.000 0.362 183 H C 1.269 176.660 175.328 0.104 0.000 1.122 183 H CA 1.570 57.722 56.048 0.173 0.000 1.419 183 H CB 1.397 31.279 29.762 0.200 0.000 1.401 183 H HN 0.353 nan 8.280 nan 0.000 0.609 184 T N -0.279 114.414 114.554 0.231 0.000 3.252 184 T HA 0.416 4.819 4.350 0.089 0.000 0.286 184 T C 0.585 175.341 174.700 0.094 0.000 1.013 184 T CA -0.174 62.002 62.100 0.127 0.000 0.914 184 T CB 0.099 69.020 68.868 0.089 0.000 1.131 184 T HN 0.656 nan 8.240 nan 0.000 0.529 185 G N 0.038 108.893 108.800 0.092 0.000 2.704 185 G HA2 0.524 4.537 3.960 0.089 0.000 0.293 185 G HA3 0.524 4.537 3.960 0.089 0.000 0.293 185 G C -1.782 173.104 174.900 -0.025 0.000 1.421 185 G CA -0.894 44.225 45.100 0.032 0.000 0.870 185 G HN 0.085 nan 8.290 nan 0.000 0.492 186 D N 0.922 121.297 120.400 -0.042 0.000 2.586 186 D HA 0.180 4.873 4.640 0.089 0.000 0.234 186 D C 1.203 177.422 176.300 -0.136 0.000 1.132 186 D CA 0.366 54.303 54.000 -0.105 0.000 0.860 186 D CB 1.215 41.995 40.800 -0.034 0.000 1.159 186 D HN 0.466 nan 8.370 nan 0.000 0.490 187 V N 0.636 120.434 119.914 -0.192 0.000 2.508 187 V HA 0.098 4.271 4.120 0.089 0.000 0.281 187 V C 1.127 177.150 176.094 -0.119 0.000 1.041 187 V CA -0.512 61.660 62.300 -0.213 0.000 1.016 187 V CB 1.196 32.907 31.823 -0.186 0.000 0.984 187 V HN 0.334 nan 8.190 nan 0.000 0.478 188 M N 2.750 122.302 119.600 -0.079 0.000 2.545 188 M HA 0.269 4.802 4.480 0.089 0.000 0.264 188 M C 0.906 177.195 176.300 -0.018 0.000 1.155 188 M CA 0.700 55.989 55.300 -0.018 0.000 1.162 188 M CB -0.064 32.525 32.600 -0.018 0.000 1.330 188 M HN 0.839 nan 8.290 nan 0.000 0.479 189 S N -0.232 115.454 115.700 -0.023 0.000 2.651 189 S HA 0.857 5.381 4.470 0.089 0.000 0.279 189 S C -1.573 173.037 174.600 0.018 0.000 1.148 189 S CA -0.685 57.513 58.200 -0.004 0.000 0.837 189 S CB 1.629 64.833 63.200 0.008 0.000 1.138 189 S HN 0.221 nan 8.310 nan 0.000 0.478 190 L N 1.758 122.994 121.223 0.023 0.000 2.472 190 L HA 0.674 5.068 4.340 0.089 0.000 0.260 190 L C -1.079 175.847 176.870 0.094 0.000 0.963 190 L CA -0.626 54.250 54.840 0.059 0.000 0.829 190 L CB 2.303 44.324 42.059 -0.065 0.000 1.348 190 L HN 0.652 nan 8.230 nan 0.000 0.408 191 S N 2.547 118.369 115.700 0.204 0.000 2.668 191 S HA 0.589 5.112 4.470 0.089 0.000 0.277 191 S C -1.095 173.790 174.600 0.475 0.000 1.170 191 S CA -0.494 57.883 58.200 0.295 0.000 0.994 191 S CB 1.165 64.556 63.200 0.318 0.000 1.051 191 S HN 0.490 nan 8.310 nan 0.000 0.484 192 L N 3.925 125.331 121.223 0.306 0.000 2.371 192 L HA 0.590 4.983 4.340 0.089 0.000 0.272 192 L C 0.938 177.741 176.870 -0.113 0.000 1.124 192 L CA -0.478 54.473 54.840 0.185 0.000 0.816 192 L CB 1.040 43.155 42.059 0.093 0.000 1.129 192 L HN 0.842 nan 8.230 nan 0.000 0.448 193 A N 5.553 128.027 122.820 -0.576 0.000 2.445 193 A HA 0.260 4.633 4.320 0.089 0.000 0.242 193 A C -1.314 176.003 177.584 -0.444 0.000 1.075 193 A CA -1.045 50.237 52.037 -1.257 0.000 0.777 193 A CB -0.182 18.254 19.000 -0.940 0.000 1.013 193 A HN 0.681 nan 8.150 nan 0.000 0.493 194 P HA -0.188 nan 4.420 nan 0.000 0.222 194 P C 0.317 177.574 177.300 -0.072 0.000 1.142 194 P CA 1.583 64.616 63.100 -0.113 0.000 0.788 194 P CB 0.024 31.685 31.700 -0.065 0.000 0.767 195 D N -2.775 117.568 120.400 -0.095 0.000 2.349 195 D HA -0.006 4.688 4.640 0.089 0.000 0.214 195 D C 0.573 176.865 176.300 -0.013 0.000 1.063 195 D CA 0.071 54.050 54.000 -0.036 0.000 0.847 195 D CB -0.577 40.209 40.800 -0.023 0.000 0.933 195 D HN -0.039 nan 8.370 nan 0.000 0.513 196 T N 0.478 115.017 114.554 -0.025 0.000 8.089 196 T HA -0.260 4.143 4.350 0.089 0.000 0.315 196 T C 1.182 175.916 174.700 0.057 0.000 2.025 196 T CA 1.580 63.694 62.100 0.023 0.000 3.021 196 T CB -0.939 67.955 68.868 0.043 0.000 2.356 196 T HN 0.422 nan 8.240 nan 0.000 1.220 197 R N -0.486 120.042 120.500 0.048 0.000 2.254 197 R HA 0.437 4.830 4.340 0.089 0.000 0.195 197 R C 0.813 177.193 176.300 0.134 0.000 0.957 197 R CA 0.561 56.715 56.100 0.089 0.000 1.024 197 R CB 0.405 30.747 30.300 0.070 0.000 0.952 197 R HN 0.377 nan 8.270 nan 0.000 0.484 198 L N -0.334 120.960 121.223 0.118 0.000 2.341 198 L HA 0.596 4.989 4.340 0.089 0.000 0.254 198 L C -1.198 175.849 176.870 0.295 0.000 1.040 198 L CA -1.496 53.457 54.840 0.188 0.000 0.837 198 L CB 2.050 44.215 42.059 0.178 0.000 1.425 198 L HN -0.109 nan 8.230 nan 0.000 0.414 199 F N -0.928 119.180 119.950 0.264 0.000 2.672 199 F HA 0.731 5.311 4.527 0.087 0.000 0.311 199 F C -1.764 174.246 175.800 0.349 0.000 1.113 199 F CA -0.914 57.283 58.000 0.330 0.000 0.996 199 F CB 0.794 39.829 39.000 0.058 0.000 1.286 199 F HN 0.038 nan 8.300 nan 0.000 0.441 200 V N 2.977 123.078 119.914 0.312 0.000 2.612 200 V HA 0.790 4.964 4.120 0.089 0.000 0.301 200 V C -0.176 175.999 176.094 0.135 0.000 1.046 200 V CA -0.046 62.154 62.300 -0.167 0.000 0.946 200 V CB 1.818 32.989 31.823 -1.087 0.000 1.003 200 V HN 1.078 nan 8.190 nan 0.000 0.459 201 S N 2.026 117.844 115.700 0.197 0.000 2.634 201 S HA 0.932 5.456 4.470 0.089 0.000 0.296 201 S C -0.337 174.382 174.600 0.200 0.000 1.104 201 S CA -0.453 57.929 58.200 0.304 0.000 0.920 201 S CB 2.135 65.677 63.200 0.570 0.000 1.111 201 S HN 1.169 nan 8.310 nan 0.000 0.493 202 G N -0.547 108.298 108.800 0.075 0.000 2.617 202 G HA2 0.790 4.803 3.960 0.089 0.000 0.306 202 G HA3 0.790 4.803 3.960 0.089 0.000 0.306 202 G C -0.893 173.916 174.900 -0.152 0.000 1.360 202 G CA -0.546 44.563 45.100 0.016 0.000 0.983 202 G HN 1.172 nan 8.290 nan 0.000 0.496 203 A N 0.413 123.125 122.820 -0.181 0.000 2.530 203 A HA 0.593 4.966 4.320 0.089 0.000 0.288 203 A C 0.870 178.413 177.584 -0.069 0.000 1.172 203 A CA -0.376 51.520 52.037 -0.234 0.000 0.733 203 A CB 0.734 19.412 19.000 -0.537 0.000 1.320 203 A HN 0.981 nan 8.150 nan 0.000 0.419 204 C N 0.352 119.625 119.300 -0.045 0.000 2.466 204 C HA -0.005 4.508 4.460 0.089 0.000 0.283 204 C C 1.534 176.541 174.990 0.028 0.000 1.472 204 C CA 1.168 60.185 59.018 -0.002 0.000 1.765 204 C CB -1.775 25.970 27.740 0.008 0.000 1.724 204 C HN 0.910 nan 8.230 nan 0.000 0.560 205 D N 0.465 120.897 120.400 0.053 0.000 2.352 205 D HA 0.255 4.948 4.640 0.089 0.000 0.232 205 D C 1.273 177.631 176.300 0.098 0.000 1.055 205 D CA 0.807 54.859 54.000 0.087 0.000 0.891 205 D CB -0.371 40.512 40.800 0.138 0.000 0.897 205 D HN 0.359 nan 8.370 nan 0.000 0.529 206 A N -0.824 122.051 122.820 0.091 0.000 2.979 206 A HA -0.175 4.198 4.320 0.089 0.000 0.260 206 A C 0.798 178.490 177.584 0.180 0.000 1.282 206 A CA 1.073 53.185 52.037 0.126 0.000 0.971 206 A CB -2.351 16.724 19.000 0.126 0.000 1.124 206 A HN 0.919 nan 8.150 nan 0.000 0.826 207 S N -1.408 114.397 115.700 0.175 0.000 2.599 207 S HA 0.936 5.459 4.470 0.089 0.000 0.294 207 S C -0.256 174.495 174.600 0.252 0.000 1.094 207 S CA 0.181 58.486 58.200 0.176 0.000 0.931 207 S CB 2.102 65.371 63.200 0.115 0.000 1.093 207 S HN 2.061 nan 8.310 nan 0.000 0.488 208 A N 1.462 124.396 122.820 0.190 0.000 2.340 208 A HA 0.840 5.214 4.320 0.089 0.000 0.331 208 A C -0.626 177.076 177.584 0.196 0.000 1.140 208 A CA -0.893 51.275 52.037 0.219 0.000 0.801 208 A CB 1.052 20.143 19.000 0.153 0.000 1.234 208 A HN 0.821 nan 8.150 nan 0.000 0.469 209 K N 0.680 121.157 120.400 0.129 0.000 2.427 209 K HA 0.523 4.897 4.320 0.089 0.000 0.252 209 K C -1.646 174.767 176.600 -0.312 0.000 0.931 209 K CA -0.709 55.463 56.287 -0.192 0.000 0.793 209 K CB 2.432 34.575 32.500 -0.595 0.000 1.211 209 K HN 0.510 nan 8.250 nan 0.000 0.426 210 L N 2.702 123.710 121.223 -0.358 0.000 2.307 210 L HA 0.546 4.939 4.340 0.089 0.000 0.282 210 L C -1.769 174.775 176.870 -0.542 0.000 1.051 210 L CA 0.051 54.743 54.840 -0.248 0.000 0.804 210 L CB 0.447 42.572 42.059 0.111 0.000 1.197 210 L HN 0.534 nan 8.230 nan 0.000 0.431 211 W N 3.033 124.078 121.300 -0.424 0.000 2.936 211 W HA 0.393 5.105 4.660 0.087 0.000 0.338 211 W C -0.675 175.753 176.519 -0.152 0.000 1.121 211 W CA -0.675 56.433 57.345 -0.394 0.000 1.209 211 W CB 1.047 29.964 29.460 -0.906 0.000 1.420 211 W HN 0.414 nan 8.180 nan 0.000 0.516 212 D N 1.565 122.141 120.400 0.293 0.000 2.396 212 D HA 0.141 4.834 4.640 0.089 0.000 0.225 212 D C 0.936 177.494 176.300 0.430 0.000 1.121 212 D CA -0.008 54.154 54.000 0.271 0.000 0.853 212 D CB 1.855 42.768 40.800 0.189 0.000 1.043 212 D HN 0.234 nan 8.370 nan 0.000 0.500 213 V N 5.414 125.572 119.914 0.406 0.000 2.469 213 V HA -0.270 3.903 4.120 0.089 0.000 0.251 213 V C 2.448 178.759 176.094 0.362 0.000 1.064 213 V CA 1.676 64.268 62.300 0.487 0.000 1.066 213 V CB -0.403 31.613 31.823 0.323 0.000 0.667 213 V HN 0.534 nan 8.190 nan 0.000 0.461 214 R N 0.940 121.580 120.500 0.233 0.000 2.061 214 R HA -0.130 4.263 4.340 0.089 0.000 0.230 214 R C 2.174 178.539 176.300 0.108 0.000 1.140 214 R CA 1.702 57.888 56.100 0.144 0.000 0.940 214 R CB -0.371 29.992 30.300 0.106 0.000 0.839 214 R HN 0.770 nan 8.270 nan 0.000 0.429 215 E N 0.236 120.505 120.200 0.115 0.000 2.479 215 E HA 0.095 4.499 4.350 0.089 0.000 0.193 215 E C 0.647 177.273 176.600 0.042 0.000 1.049 215 E CA 0.406 56.844 56.400 0.064 0.000 0.870 215 E CB 0.420 30.156 29.700 0.059 0.000 0.944 215 E HN 0.404 nan 8.360 nan 0.000 0.492 216 G N 1.689 110.541 108.800 0.088 0.000 2.233 216 G HA2 -0.333 3.680 3.960 0.089 0.000 0.270 216 G HA3 -0.333 3.680 3.960 0.089 0.000 0.270 216 G C 0.131 175.121 174.900 0.150 0.000 1.011 216 G CA 0.955 45.987 45.100 -0.112 0.000 0.762 216 G HN 0.291 nan 8.290 nan 0.000 0.511 217 M N -0.854 118.897 119.600 0.251 0.000 2.409 217 M HA 0.381 4.914 4.480 0.089 0.000 0.329 217 M C 0.788 177.214 176.300 0.210 0.000 1.180 217 M CA -0.599 54.819 55.300 0.197 0.000 1.053 217 M CB 1.873 34.517 32.600 0.074 0.000 1.586 217 M HN 0.222 nan 8.290 nan 0.000 0.461 218 C N 4.416 123.674 119.300 -0.069 0.000 2.145 218 C HA 0.281 4.794 4.460 0.089 0.000 0.374 218 C C 1.666 176.405 174.990 -0.418 0.000 1.035 218 C CA -0.586 58.051 59.018 -0.636 0.000 1.431 218 C CB -0.815 26.309 27.740 -1.027 0.000 1.789 218 C HN 0.859 nan 8.230 nan 0.000 0.483 219 R N 2.051 122.377 120.500 -0.290 0.000 2.091 219 R HA -0.025 4.369 4.340 0.089 0.000 0.238 219 R C 0.572 176.721 176.300 -0.251 0.000 1.136 219 R CA 1.249 57.235 56.100 -0.190 0.000 0.959 219 R CB -0.251 29.999 30.300 -0.083 0.000 0.856 219 R HN 0.756 nan 8.270 nan 0.000 0.437 220 Q N -1.140 118.457 119.800 -0.338 0.000 2.416 220 Q HA 0.374 4.767 4.340 0.089 0.000 0.281 220 Q C -1.237 174.411 176.000 -0.587 0.000 1.067 220 Q CA -0.422 55.106 55.803 -0.458 0.000 0.809 220 Q CB 3.069 31.523 28.738 -0.475 0.000 1.418 220 Q HN -0.121 nan 8.270 nan 0.000 0.411 221 T N 1.439 115.576 114.554 -0.695 0.000 2.824 221 T HA 0.615 5.018 4.350 0.089 0.000 0.282 221 T C -1.309 172.977 174.700 -0.691 0.000 0.993 221 T CA -0.432 61.352 62.100 -0.527 0.000 0.967 221 T CB 0.421 69.072 68.868 -0.362 0.000 0.960 221 T HN 0.259 nan 8.240 nan 0.000 0.441 222 F N 2.155 121.960 119.950 -0.242 0.000 2.382 222 F HA 0.415 4.997 4.527 0.092 0.000 0.361 222 F C 1.060 176.654 175.800 -0.342 0.000 1.109 222 F CA -0.878 56.901 58.000 -0.368 0.000 1.031 222 F CB 1.087 39.656 39.000 -0.718 0.000 1.234 222 F HN 0.403 nan 8.300 nan 0.000 0.445 223 T N 0.679 115.194 114.554 -0.065 0.000 2.824 223 T HA 0.697 5.101 4.350 0.089 0.000 0.277 223 T C 0.940 175.697 174.700 0.095 0.000 0.975 223 T CA 0.253 62.358 62.100 0.009 0.000 0.966 223 T CB 1.539 70.409 68.868 0.003 0.000 1.054 223 T HN 0.881 nan 8.240 nan 0.000 0.533 224 G N -0.563 108.304 108.800 0.112 0.000 4.241 224 G HA2 -0.081 3.932 3.960 0.089 0.000 0.193 224 G HA3 -0.081 3.932 3.960 0.089 0.000 0.193 224 G C -0.105 174.831 174.900 0.060 0.000 1.789 224 G CA -0.619 44.547 45.100 0.109 0.000 1.025 224 G HN 0.721 nan 8.290 nan 0.000 0.346 225 H N 1.562 120.735 119.070 0.172 0.000 2.929 225 H HA 0.252 4.860 4.556 0.088 0.000 0.358 225 H C 0.701 176.072 175.328 0.072 0.000 1.111 225 H CA 1.102 57.218 56.048 0.113 0.000 1.409 225 H CB 0.922 30.758 29.762 0.123 0.000 1.373 225 H HN 0.544 nan 8.280 nan 0.000 0.610 226 E N 0.377 120.703 120.200 0.210 0.000 2.501 226 E HA 0.110 4.513 4.350 0.089 0.000 0.201 226 E C 0.042 176.697 176.600 0.091 0.000 1.016 226 E CA -0.151 56.320 56.400 0.117 0.000 0.920 226 E CB 0.548 30.299 29.700 0.085 0.000 1.023 226 E HN 0.589 nan 8.360 nan 0.000 0.474 227 S N -0.684 115.072 115.700 0.094 0.000 2.694 227 S HA 0.160 4.683 4.470 0.089 0.000 0.273 227 S C -1.462 173.142 174.600 0.007 0.000 1.180 227 S CA -1.231 56.994 58.200 0.042 0.000 0.864 227 S CB 0.618 63.832 63.200 0.024 0.000 1.198 227 S HN -0.132 nan 8.310 nan 0.000 0.499 228 D N 0.944 121.335 120.400 -0.015 0.000 2.658 228 D HA 0.241 4.934 4.640 0.089 0.000 0.230 228 D C -0.433 175.804 176.300 -0.105 0.000 1.118 228 D CA 0.932 54.908 54.000 -0.039 0.000 0.848 228 D CB -0.235 40.545 40.800 -0.033 0.000 1.160 228 D HN 0.511 nan 8.370 nan 0.000 0.497 229 I N 2.931 123.438 120.570 -0.104 0.000 2.304 229 I HA 0.111 4.335 4.170 0.089 0.000 0.291 229 I C 0.932 176.991 176.117 -0.095 0.000 1.018 229 I CA -0.549 60.652 61.300 -0.165 0.000 1.260 229 I CB 0.951 38.900 38.000 -0.085 0.000 1.390 229 I HN 0.278 nan 8.210 nan 0.000 0.475 230 N N 4.740 123.376 118.700 -0.106 0.000 2.388 230 N HA 0.167 4.960 4.740 0.089 0.000 0.176 230 N C 0.268 175.747 175.510 -0.052 0.000 1.062 230 N CA 0.204 53.211 53.050 -0.071 0.000 0.895 230 N CB 0.882 39.319 38.487 -0.083 0.000 1.018 230 N HN 0.615 nan 8.380 nan 0.000 0.456 231 A N 0.677 123.466 122.820 -0.051 0.000 2.393 231 A HA 0.705 5.079 4.320 0.089 0.000 0.306 231 A C -1.122 176.483 177.584 0.034 0.000 1.050 231 A CA -0.384 51.641 52.037 -0.019 0.000 0.724 231 A CB 1.360 20.331 19.000 -0.047 0.000 1.248 231 A HN 0.003 nan 8.150 nan 0.000 0.424 232 I N 0.746 121.350 120.570 0.056 0.000 2.647 232 I HA 0.660 4.883 4.170 0.089 0.000 0.295 232 I C -0.840 175.349 176.117 0.120 0.000 1.078 232 I CA -0.224 61.135 61.300 0.098 0.000 1.048 232 I CB 2.035 40.057 38.000 0.037 0.000 1.239 232 I HN 0.769 nan 8.210 nan 0.000 0.421 233 C N 6.480 125.898 119.300 0.196 0.000 2.947 233 C HA 0.481 4.994 4.460 0.089 0.000 0.401 233 C C -0.655 174.613 174.990 0.464 0.000 1.019 233 C CA -0.800 58.383 59.018 0.276 0.000 1.230 233 C CB -0.201 27.653 27.740 0.191 0.000 1.644 233 C HN 0.569 nan 8.230 nan 0.000 0.523 234 F N 3.513 123.700 119.950 0.394 0.000 2.496 234 F HA 0.380 4.957 4.527 0.085 0.000 0.344 234 F C 0.342 176.424 175.800 0.469 0.000 1.155 234 F CA 0.579 58.839 58.000 0.433 0.000 1.302 234 F CB 0.453 39.614 39.000 0.269 0.000 1.159 234 F HN 0.618 nan 8.300 nan 0.000 0.595 235 F N 4.814 125.009 119.950 0.408 0.000 2.389 235 F HA 0.326 4.910 4.527 0.095 0.000 0.337 235 F C -1.547 174.287 175.800 0.057 0.000 1.112 235 F CA -2.595 55.346 58.000 -0.098 0.000 1.192 235 F CB 0.922 39.778 39.000 -0.239 0.000 1.185 235 F HN 0.281 nan 8.300 nan 0.000 0.552 236 P HA -0.207 nan 4.420 nan 0.000 0.221 236 P C 0.104 177.328 177.300 -0.127 0.000 1.141 236 P CA 1.488 64.377 63.100 -0.351 0.000 0.794 236 P CB -0.054 31.334 31.700 -0.519 0.000 0.764 237 N N -2.224 116.497 118.700 0.035 0.000 2.203 237 N HA 0.125 4.919 4.740 0.089 0.000 0.207 237 N C 1.120 176.735 175.510 0.176 0.000 1.130 237 N CA 0.391 53.523 53.050 0.137 0.000 0.861 237 N CB -0.909 37.709 38.487 0.217 0.000 1.005 237 N HN 0.056 nan 8.380 nan 0.000 0.507 238 G N 0.437 109.377 108.800 0.233 0.000 2.187 238 G HA2 -0.362 3.651 3.960 0.089 0.000 0.261 238 G HA3 -0.362 3.651 3.960 0.089 0.000 0.261 238 G C 0.274 175.393 174.900 0.366 0.000 1.000 238 G CA 0.638 45.874 45.100 0.227 0.000 0.718 238 G HN 0.604 nan 8.290 nan 0.000 0.519 239 N N -0.264 118.654 118.700 0.363 0.000 2.171 239 N HA 0.555 5.349 4.740 0.089 0.000 0.212 239 N C 0.452 176.092 175.510 0.218 0.000 1.184 239 N CA 0.351 53.563 53.050 0.269 0.000 0.888 239 N CB 0.758 39.343 38.487 0.163 0.000 1.038 239 N HN 0.769 nan 8.380 nan 0.000 0.517 240 A N 0.746 123.739 122.820 0.288 0.000 2.599 240 A HA 0.771 5.144 4.320 0.089 0.000 0.290 240 A C -1.894 175.844 177.584 0.257 0.000 1.101 240 A CA -0.644 51.440 52.037 0.078 0.000 0.674 240 A CB 1.005 19.866 19.000 -0.231 0.000 1.277 240 A HN 0.162 nan 8.150 nan 0.000 0.419 241 F N -2.553 117.412 119.950 0.025 0.000 2.719 241 F HA 0.849 5.428 4.527 0.086 0.000 0.309 241 F C -0.388 175.572 175.800 0.266 0.000 1.138 241 F CA -0.529 57.543 58.000 0.121 0.000 0.943 241 F CB 0.828 39.615 39.000 -0.355 0.000 1.304 241 F HN 1.224 nan 8.300 nan 0.000 0.445 242 A N 0.804 123.960 122.820 0.560 0.000 2.288 242 A HA 0.969 5.342 4.320 0.089 0.000 0.328 242 A C -0.424 177.374 177.584 0.358 0.000 1.123 242 A CA -0.153 52.070 52.037 0.311 0.000 0.861 242 A CB 1.218 20.235 19.000 0.029 0.000 1.272 242 A HN 1.409 nan 8.150 nan 0.000 0.490 243 T N -2.593 112.134 114.554 0.287 0.000 2.865 243 T HA 0.770 5.173 4.350 0.089 0.000 0.294 243 T C -0.305 174.490 174.700 0.158 0.000 1.119 243 T CA -0.204 62.090 62.100 0.323 0.000 1.007 243 T CB 1.847 71.097 68.868 0.637 0.000 1.225 243 T HN 1.744 nan 8.240 nan 0.000 0.515 244 G N 0.358 109.169 108.800 0.019 0.000 2.704 244 G HA2 0.523 4.536 3.960 0.089 0.000 0.279 244 G HA3 0.523 4.536 3.960 0.089 0.000 0.279 244 G C -0.677 174.086 174.900 -0.229 0.000 1.510 244 G CA -0.368 44.667 45.100 -0.108 0.000 1.144 244 G HN 0.906 nan 8.290 nan 0.000 0.564 245 S N 0.720 116.211 115.700 -0.348 0.000 2.747 245 S HA 0.454 4.977 4.470 0.089 0.000 0.300 245 S C 0.377 174.878 174.600 -0.165 0.000 1.121 245 S CA -0.669 57.307 58.200 -0.373 0.000 0.995 245 S CB 1.654 64.399 63.200 -0.759 0.000 1.113 245 S HN 0.313 nan 8.310 nan 0.000 0.547 246 D N 1.087 121.421 120.400 -0.110 0.000 2.363 246 D HA 0.009 4.702 4.640 0.089 0.000 0.226 246 D C 0.674 176.973 176.300 -0.002 0.000 1.020 246 D CA 0.432 54.403 54.000 -0.048 0.000 0.892 246 D CB -0.149 40.629 40.800 -0.037 0.000 0.900 246 D HN 0.740 nan 8.370 nan 0.000 0.531 247 D N 0.084 120.492 120.400 0.015 0.000 2.336 247 D HA 0.068 4.761 4.640 0.089 0.000 0.229 247 D C 1.015 177.369 176.300 0.089 0.000 1.061 247 D CA 0.410 54.453 54.000 0.071 0.000 0.875 247 D CB -0.119 40.764 40.800 0.138 0.000 0.904 247 D HN -0.001 nan 8.370 nan 0.000 0.525 248 A N -0.606 122.265 122.820 0.085 0.000 2.887 248 A HA -0.141 4.232 4.320 0.089 0.000 0.257 248 A C 0.692 178.390 177.584 0.190 0.000 1.372 248 A CA 1.359 53.489 52.037 0.155 0.000 0.879 248 A CB -2.714 16.374 19.000 0.147 0.000 1.082 248 A HN 0.838 nan 8.150 nan 0.000 0.703 249 T N -3.526 111.112 114.554 0.139 0.000 2.896 249 T HA 0.686 5.090 4.350 0.089 0.000 0.297 249 T C -0.302 174.472 174.700 0.122 0.000 1.108 249 T CA -0.273 61.894 62.100 0.111 0.000 1.004 249 T CB 2.135 71.042 68.868 0.065 0.000 1.159 249 T HN 0.986 nan 8.240 nan 0.000 0.499 250 C N 1.122 120.438 119.300 0.027 0.000 2.529 250 C HA 0.893 5.407 4.460 0.089 0.000 0.329 250 C C 0.020 175.014 174.990 0.006 0.000 1.194 250 C CA -0.802 58.259 59.018 0.072 0.000 1.779 250 C CB 1.106 28.842 27.740 -0.008 0.000 2.322 250 C HN 0.985 nan 8.230 nan 0.000 0.500 251 R N 1.313 121.807 120.500 -0.009 0.000 2.604 251 R HA 0.638 5.031 4.340 0.089 0.000 0.281 251 R C -1.600 174.435 176.300 -0.441 0.000 1.020 251 R CA -0.586 55.257 56.100 -0.428 0.000 0.899 251 R CB 1.786 31.621 30.300 -0.775 0.000 1.205 251 R HN 0.670 nan 8.270 nan 0.000 0.450 252 L N 3.296 124.190 121.223 -0.549 0.000 2.296 252 L HA 0.575 4.968 4.340 0.089 0.000 0.286 252 L C -1.464 174.939 176.870 -0.779 0.000 1.023 252 L CA -0.407 54.200 54.840 -0.389 0.000 0.812 252 L CB 0.577 42.616 42.059 -0.033 0.000 1.223 252 L HN 0.472 nan 8.230 nan 0.000 0.421 253 F N 2.828 122.375 119.950 -0.670 0.000 2.492 253 F HA 0.412 4.992 4.527 0.088 0.000 0.327 253 F C 0.090 175.503 175.800 -0.645 0.000 1.079 253 F CA -0.655 56.926 58.000 -0.699 0.000 0.967 253 F CB 1.543 39.891 39.000 -1.088 0.000 1.169 253 F HN 0.388 nan 8.300 nan 0.000 0.472 254 D N 3.139 123.454 120.400 -0.141 0.000 2.256 254 D HA 0.285 4.978 4.640 0.089 0.000 0.240 254 D C 0.875 177.243 176.300 0.114 0.000 1.062 254 D CA -0.210 53.745 54.000 -0.074 0.000 0.832 254 D CB 1.419 42.182 40.800 -0.061 0.000 1.135 254 D HN 0.483 nan 8.370 nan 0.000 0.484 255 L N 3.608 124.926 121.223 0.158 0.000 1.943 255 L HA -0.183 4.211 4.340 0.089 0.000 0.215 255 L C 2.551 179.570 176.870 0.249 0.000 1.074 255 L CA 1.068 56.113 54.840 0.341 0.000 0.759 255 L CB -0.519 41.733 42.059 0.321 0.000 0.888 255 L HN 0.385 nan 8.230 nan 0.000 0.433 256 R N 0.203 120.796 120.500 0.154 0.000 2.170 256 R HA -0.149 4.245 4.340 0.089 0.000 0.242 256 R C 1.960 178.303 176.300 0.071 0.000 1.145 256 R CA 1.354 57.512 56.100 0.097 0.000 0.984 256 R CB -0.425 29.918 30.300 0.071 0.000 0.869 256 R HN 0.437 nan 8.270 nan 0.000 0.455 257 A N 0.847 123.712 122.820 0.075 0.000 2.308 257 A HA 0.006 4.379 4.320 0.089 0.000 0.217 257 A C 0.187 177.813 177.584 0.070 0.000 1.216 257 A CA 0.100 52.166 52.037 0.048 0.000 0.864 257 A CB 0.125 19.138 19.000 0.021 0.000 0.902 257 A HN 0.329 nan 8.150 nan 0.000 0.499 258 D N -0.175 120.301 120.400 0.127 0.000 2.692 258 D HA -0.203 4.491 4.640 0.089 0.000 0.233 258 D C 0.155 176.531 176.300 0.128 0.000 1.172 258 D CA 1.777 55.844 54.000 0.111 0.000 0.636 258 D CB -1.205 39.571 40.800 -0.041 0.000 1.028 258 D HN 0.887 nan 8.370 nan 0.000 0.419 259 Q N -1.981 117.977 119.800 0.264 0.000 2.943 259 Q HA 0.258 4.651 4.340 0.089 0.000 0.305 259 Q C -1.088 175.072 176.000 0.266 0.000 0.873 259 Q CA -1.148 54.810 55.803 0.258 0.000 0.773 259 Q CB 0.503 29.301 28.738 0.099 0.000 1.501 259 Q HN 0.099 nan 8.270 nan 0.000 0.442 260 E N 0.608 120.938 120.200 0.218 0.000 2.373 260 E HA 0.145 4.548 4.350 0.089 0.000 0.267 260 E C -0.274 176.185 176.600 -0.235 0.000 1.032 260 E CA 0.046 56.338 56.400 -0.180 0.000 0.889 260 E CB 0.609 30.122 29.700 -0.311 0.000 0.984 260 E HN 0.613 nan 8.360 nan 0.000 0.425 261 L N 3.527 124.536 121.223 -0.355 0.000 2.749 261 L HA 0.275 4.669 4.340 0.089 0.000 0.242 261 L C 0.089 176.756 176.870 -0.338 0.000 1.103 261 L CA -0.076 54.598 54.840 -0.277 0.000 0.906 261 L CB 0.527 42.444 42.059 -0.237 0.000 1.228 261 L HN 0.556 nan 8.230 nan 0.000 0.517 262 M N -0.714 118.588 119.600 -0.497 0.000 2.523 262 M HA 0.337 4.870 4.480 0.089 0.000 0.287 262 M C -1.605 174.188 176.300 -0.845 0.000 1.160 262 M CA -0.118 54.812 55.300 -0.618 0.000 0.902 262 M CB 1.966 34.172 32.600 -0.658 0.000 1.752 262 M HN -0.271 nan 8.290 nan 0.000 0.504 263 T N 3.748 117.849 114.554 -0.755 0.000 2.786 263 T HA 0.603 5.006 4.350 0.089 0.000 0.283 263 T C -1.469 172.780 174.700 -0.751 0.000 0.992 263 T CA -0.017 61.685 62.100 -0.664 0.000 0.954 263 T CB 0.277 68.919 68.868 -0.377 0.000 0.934 263 T HN 0.403 nan 8.240 nan 0.000 0.440 264 Y N 2.977 122.973 120.300 -0.507 0.000 2.804 264 Y HA 0.489 5.098 4.550 0.099 0.000 0.330 264 Y C 1.085 176.443 175.900 -0.904 0.000 1.092 264 Y CA -0.771 56.744 58.100 -0.974 0.000 1.315 264 Y CB 0.049 37.663 38.460 -1.409 0.000 1.188 264 Y HN 0.670 nan 8.280 nan 0.000 0.512 265 S N 0.585 116.073 115.700 -0.354 0.000 2.794 265 S HA 0.695 5.218 4.470 0.089 0.000 0.299 265 S C -1.534 173.241 174.600 0.292 0.000 1.179 265 S CA -0.885 57.337 58.200 0.036 0.000 0.838 265 S CB 2.875 66.096 63.200 0.035 0.000 1.206 265 S HN 0.686 nan 8.310 nan 0.000 0.523 266 H N -1.108 118.076 119.070 0.191 0.000 3.123 266 H HA 0.273 4.881 4.556 0.087 0.000 0.346 266 H C -0.893 174.492 175.328 0.095 0.000 1.138 266 H CA -0.642 55.502 56.048 0.159 0.000 1.273 266 H CB 1.499 31.383 29.762 0.203 0.000 1.926 266 H HN 0.663 nan 8.280 nan 0.000 0.524 267 D N 2.138 122.716 120.400 0.296 0.000 2.354 267 D HA -0.144 4.549 4.640 0.089 0.000 0.216 267 D C 1.221 177.444 176.300 -0.128 0.000 0.970 267 D CA 0.878 54.922 54.000 0.073 0.000 0.905 267 D CB 0.173 41.035 40.800 0.103 0.000 0.903 267 D HN 0.387 nan 8.370 nan 0.000 0.508 268 N N -0.303 118.094 118.700 -0.506 0.000 2.353 268 N HA 0.097 4.890 4.740 0.089 0.000 0.185 268 N C -0.570 174.768 175.510 -0.288 0.000 1.098 268 N CA 0.146 52.870 53.050 -0.543 0.000 0.872 268 N CB 0.376 38.237 38.487 -1.043 0.000 0.970 268 N HN 0.094 nan 8.380 nan 0.000 0.467 269 I N 1.151 121.629 120.570 -0.153 0.000 2.382 269 I HA 0.271 4.494 4.170 0.089 0.000 0.285 269 I C 0.182 176.312 176.117 0.022 0.000 1.007 269 I CA -0.343 60.920 61.300 -0.061 0.000 1.142 269 I CB 1.633 39.632 38.000 -0.002 0.000 1.289 269 I HN -0.068 nan 8.210 nan 0.000 0.453 270 I N 3.332 123.908 120.570 0.010 0.000 4.154 270 I HA 0.185 4.408 4.170 0.089 0.000 0.334 270 I C 0.477 176.633 176.117 0.064 0.000 1.371 270 I CA 0.103 61.428 61.300 0.041 0.000 1.110 270 I CB 0.415 38.422 38.000 0.013 0.000 1.085 270 I HN 0.472 nan 8.210 nan 0.000 0.398 271 C N 2.257 121.610 119.300 0.088 0.000 2.595 271 C HA 0.560 5.073 4.460 0.089 0.000 0.384 271 C C 1.467 176.579 174.990 0.203 0.000 1.289 271 C CA -0.448 58.639 59.018 0.114 0.000 2.372 271 C CB 0.470 28.270 27.740 0.099 0.000 2.593 271 C HN 0.534 nan 8.230 nan 0.000 0.639 272 G N 1.041 109.891 108.800 0.083 0.000 2.537 272 G HA2 0.539 4.553 3.960 0.089 0.000 0.273 272 G HA3 0.539 4.553 3.960 0.089 0.000 0.273 272 G C -0.810 174.023 174.900 -0.112 0.000 1.189 272 G CA -0.372 44.730 45.100 0.003 0.000 0.881 272 G HN 0.569 nan 8.290 nan 0.000 0.535 273 I N 0.223 120.646 120.570 -0.246 0.000 2.353 273 I HA 0.232 4.455 4.170 0.089 0.000 0.293 273 I C 1.694 177.656 176.117 -0.258 0.000 0.992 273 I CA -0.190 60.854 61.300 -0.427 0.000 1.268 273 I CB 1.911 39.644 38.000 -0.445 0.000 1.387 273 I HN 0.662 nan 8.210 nan 0.000 0.478 274 T N 0.337 114.745 114.554 -0.244 0.000 3.010 274 T HA 0.200 4.603 4.350 0.089 0.000 0.252 274 T C 0.569 175.195 174.700 -0.122 0.000 1.047 274 T CA 0.632 62.632 62.100 -0.167 0.000 1.140 274 T CB -0.025 68.738 68.868 -0.175 0.000 0.885 274 T HN 0.621 nan 8.240 nan 0.000 0.464 275 S N 0.033 115.654 115.700 -0.131 0.000 2.567 275 S HA 0.673 5.196 4.470 0.089 0.000 0.270 275 S C -1.234 173.310 174.600 -0.093 0.000 1.152 275 S CA -0.512 57.641 58.200 -0.079 0.000 0.835 275 S CB 1.896 65.077 63.200 -0.032 0.000 1.115 275 S HN 1.077 nan 8.310 nan 0.000 0.459 276 V N -1.449 118.425 119.914 -0.066 0.000 3.049 276 V HA 1.032 5.206 4.120 0.089 0.000 0.309 276 V C -0.628 175.417 176.094 -0.082 0.000 1.148 276 V CA -0.312 61.928 62.300 -0.101 0.000 0.990 276 V CB 1.212 32.948 31.823 -0.145 0.000 1.039 276 V HN 1.812 nan 8.190 nan 0.000 0.430 277 S N 1.667 117.282 115.700 -0.142 0.000 2.547 277 S HA 0.833 5.356 4.470 0.089 0.000 0.270 277 S C -1.364 173.138 174.600 -0.164 0.000 1.150 277 S CA -0.613 57.541 58.200 -0.076 0.000 0.850 277 S CB 1.535 64.776 63.200 0.069 0.000 1.118 277 S HN 0.792 nan 8.310 nan 0.000 0.461 278 F N 2.334 122.335 119.950 0.086 0.000 2.399 278 F HA 0.661 5.236 4.527 0.080 0.000 0.328 278 F C 1.432 177.241 175.800 0.016 0.000 1.084 278 F CA -0.300 57.728 58.000 0.047 0.000 1.053 278 F CB 1.820 40.831 39.000 0.020 0.000 1.209 278 F HN 0.876 nan 8.300 nan 0.000 0.502 279 S N 1.298 117.139 115.700 0.235 0.000 2.617 279 S HA 0.148 4.672 4.470 0.089 0.000 0.259 279 S C 1.292 175.923 174.600 0.053 0.000 1.301 279 S CA -0.580 57.686 58.200 0.110 0.000 0.984 279 S CB 0.725 63.978 63.200 0.089 0.000 0.954 279 S HN 0.782 nan 8.310 nan 0.000 0.572 280 K N 0.499 120.904 120.400 0.008 0.000 2.063 280 K HA -0.148 4.225 4.320 0.089 0.000 0.208 280 K C 2.070 178.618 176.600 -0.086 0.000 1.048 280 K CA 1.761 58.028 56.287 -0.033 0.000 0.928 280 K CB -0.567 31.913 32.500 -0.033 0.000 0.713 280 K HN 0.781 nan 8.250 nan 0.000 0.442 281 S N -1.242 114.415 115.700 -0.072 0.000 2.593 281 S HA 0.121 4.644 4.470 0.089 0.000 0.217 281 S C 1.261 175.739 174.600 -0.203 0.000 0.966 281 S CA 0.502 58.641 58.200 -0.101 0.000 0.914 281 S CB 0.282 63.466 63.200 -0.028 0.000 0.776 281 S HN 0.562 nan 8.310 nan 0.000 0.523 282 G N 1.788 110.445 108.800 -0.239 0.000 2.189 282 G HA2 -0.395 3.618 3.960 0.089 0.000 0.267 282 G HA3 -0.395 3.618 3.960 0.089 0.000 0.267 282 G C 0.920 175.869 174.900 0.082 0.000 0.975 282 G CA 0.593 45.442 45.100 -0.418 0.000 0.644 282 G HN 0.596 nan 8.290 nan 0.000 0.537 283 R N 0.016 120.585 120.500 0.115 0.000 2.092 283 R HA 0.241 4.635 4.340 0.089 0.000 0.231 283 R C 1.275 177.706 176.300 0.219 0.000 1.119 283 R CA 1.156 57.364 56.100 0.179 0.000 0.970 283 R CB -0.247 30.120 30.300 0.112 0.000 0.864 283 R HN 0.471 nan 8.270 nan 0.000 0.440 284 L N 1.123 122.470 121.223 0.207 0.000 2.322 284 L HA 0.413 4.806 4.340 0.089 0.000 0.279 284 L C -0.925 176.088 176.870 0.239 0.000 1.036 284 L CA -1.230 53.720 54.840 0.183 0.000 0.807 284 L CB 1.671 43.792 42.059 0.104 0.000 1.226 284 L HN 0.038 nan 8.230 nan 0.000 0.433 285 L N 3.985 125.275 121.223 0.111 0.000 2.342 285 L HA 0.512 4.906 4.340 0.089 0.000 0.276 285 L C -0.984 175.874 176.870 -0.020 0.000 0.997 285 L CA -0.192 54.578 54.840 -0.117 0.000 0.838 285 L CB 1.321 43.132 42.059 -0.413 0.000 1.224 285 L HN 0.325 nan 8.230 nan 0.000 0.416 286 L N 4.776 125.966 121.223 -0.056 0.000 2.357 286 L HA 0.914 5.307 4.340 0.089 0.000 0.273 286 L C 0.045 176.917 176.870 0.003 0.000 1.080 286 L CA -0.050 54.787 54.840 -0.005 0.000 0.803 286 L CB 1.627 43.668 42.059 -0.030 0.000 1.174 286 L HN 0.776 nan 8.230 nan 0.000 0.443 287 A N 1.062 123.928 122.820 0.076 0.000 2.488 287 A HA 0.756 5.129 4.320 0.089 0.000 0.295 287 A C -0.386 177.217 177.584 0.032 0.000 1.045 287 A CA -0.210 51.837 52.037 0.017 0.000 0.703 287 A CB 1.245 20.259 19.000 0.023 0.000 1.271 287 A HN 0.729 nan 8.150 nan 0.000 0.400 288 G N 0.600 109.348 108.800 -0.087 0.000 2.348 288 G HA2 0.576 4.589 3.960 0.089 0.000 0.312 288 G HA3 0.576 4.589 3.960 0.089 0.000 0.312 288 G C -0.935 173.874 174.900 -0.152 0.000 1.126 288 G CA -0.154 44.933 45.100 -0.022 0.000 0.865 288 G HN 0.493 nan 8.290 nan 0.000 0.474 289 Y N -0.383 119.875 120.300 -0.070 0.000 2.675 289 Y HA 0.326 4.926 4.550 0.083 0.000 0.328 289 Y C 1.286 177.079 175.900 -0.179 0.000 1.092 289 Y CA -1.207 56.838 58.100 -0.092 0.000 1.190 289 Y CB 1.383 39.811 38.460 -0.053 0.000 1.350 289 Y HN 0.438 nan 8.280 nan 0.000 0.525 290 D N -0.105 120.278 120.400 -0.027 0.000 2.310 290 D HA -0.097 4.596 4.640 0.089 0.000 0.212 290 D C 0.204 176.343 176.300 -0.268 0.000 0.965 290 D CA 1.041 54.920 54.000 -0.201 0.000 0.879 290 D CB -0.163 40.540 40.800 -0.162 0.000 0.921 290 D HN 0.633 nan 8.370 nan 0.000 0.510 291 D N -1.460 118.823 120.400 -0.194 0.000 2.356 291 D HA -0.022 4.671 4.640 0.089 0.000 0.258 291 D C 0.638 176.736 176.300 -0.336 0.000 1.279 291 D CA -0.259 53.522 54.000 -0.364 0.000 1.016 291 D CB 0.504 41.192 40.800 -0.186 0.000 1.107 291 D HN -0.157 nan 8.370 nan 0.000 0.544 292 F N -0.753 119.214 119.950 0.028 0.000 2.789 292 F HA 0.258 4.836 4.527 0.085 0.000 0.300 292 F C 0.682 176.531 175.800 0.082 0.000 1.132 292 F CA -0.236 57.805 58.000 0.069 0.000 1.404 292 F CB -0.307 38.742 39.000 0.081 0.000 1.114 292 F HN -0.004 nan 8.300 nan 0.000 0.584 293 N N -0.703 118.097 118.700 0.167 0.000 2.457 293 N HA 0.456 5.249 4.740 0.089 0.000 0.290 293 N C -1.217 174.330 175.510 0.062 0.000 1.232 293 N CA -0.382 52.718 53.050 0.084 0.000 0.852 293 N CB 1.777 40.270 38.487 0.010 0.000 1.313 293 N HN -0.133 nan 8.380 nan 0.000 0.522 294 C N 0.450 119.739 119.300 -0.018 0.000 2.561 294 C HA 0.502 5.016 4.460 0.089 0.000 0.319 294 C C -0.124 174.818 174.990 -0.080 0.000 1.198 294 C CA -0.887 58.142 59.018 0.018 0.000 1.665 294 C CB 0.882 28.558 27.740 -0.107 0.000 2.258 294 C HN 0.582 nan 8.230 nan 0.000 0.493 295 N N 0.646 119.357 118.700 0.018 0.000 2.417 295 N HA 0.598 5.391 4.740 0.089 0.000 0.300 295 N C -1.106 174.237 175.510 -0.279 0.000 1.102 295 N CA -0.319 52.581 53.050 -0.250 0.000 0.886 295 N CB 1.863 40.110 38.487 -0.400 0.000 1.203 295 N HN 0.416 nan 8.380 nan 0.000 0.496 296 V N 2.148 121.818 119.914 -0.407 0.000 2.334 296 V HA 0.393 4.566 4.120 0.089 0.000 0.281 296 V C -0.684 175.222 176.094 -0.313 0.000 1.016 296 V CA -0.759 61.393 62.300 -0.247 0.000 0.832 296 V CB 0.074 31.791 31.823 -0.178 0.000 0.999 296 V HN 0.529 nan 8.190 nan 0.000 0.439 297 W N 1.650 122.900 121.300 -0.085 0.000 2.516 297 W HA 0.477 5.190 4.660 0.087 0.000 0.343 297 W C 0.282 176.762 176.519 -0.066 0.000 1.094 297 W CA -0.626 56.665 57.345 -0.091 0.000 1.250 297 W CB 0.765 30.085 29.460 -0.233 0.000 1.308 297 W HN 0.405 nan 8.180 nan 0.000 0.588 298 D N 1.421 121.990 120.400 0.281 0.000 2.365 298 D HA 0.227 4.920 4.640 0.089 0.000 0.237 298 D C 1.037 177.486 176.300 0.248 0.000 1.190 298 D CA 0.148 54.273 54.000 0.209 0.000 0.867 298 D CB 1.540 42.448 40.800 0.181 0.000 1.050 298 D HN 0.492 nan 8.370 nan 0.000 0.491 299 A N 4.433 127.383 122.820 0.216 0.000 1.948 299 A HA -0.169 4.204 4.320 0.089 0.000 0.220 299 A C 2.146 179.929 177.584 0.332 0.000 1.177 299 A CA 1.170 53.373 52.037 0.276 0.000 0.636 299 A CB -0.244 19.004 19.000 0.414 0.000 0.815 299 A HN 0.707 nan 8.150 nan 0.000 0.449 300 L N -1.642 119.710 121.223 0.216 0.000 2.253 300 L HA 0.015 4.408 4.340 0.089 0.000 0.205 300 L C 2.162 179.101 176.870 0.114 0.000 1.078 300 L CA 0.827 55.746 54.840 0.131 0.000 0.805 300 L CB -0.244 41.867 42.059 0.088 0.000 0.963 300 L HN 0.218 nan 8.230 nan 0.000 0.459 301 K N 0.555 121.037 120.400 0.137 0.000 2.426 301 K HA 0.207 4.581 4.320 0.089 0.000 0.193 301 K C 1.046 177.730 176.600 0.140 0.000 1.028 301 K CA 0.672 57.023 56.287 0.108 0.000 1.047 301 K CB 0.419 32.976 32.500 0.095 0.000 0.821 301 K HN 0.198 nan 8.250 nan 0.000 0.513 302 A N 2.247 125.215 122.820 0.247 0.000 2.826 302 A HA -0.168 4.206 4.320 0.089 0.000 0.274 302 A C -0.611 177.189 177.584 0.361 0.000 1.443 302 A CA 1.133 53.363 52.037 0.321 0.000 0.833 302 A CB -1.678 17.351 19.000 0.048 0.000 1.023 302 A HN 0.339 nan 8.150 nan 0.000 0.600 303 D N -0.760 119.850 120.400 0.350 0.000 2.248 303 D HA 0.391 5.084 4.640 0.089 0.000 0.246 303 D C 0.366 176.850 176.300 0.306 0.000 1.027 303 D CA -0.538 53.641 54.000 0.298 0.000 0.853 303 D CB 1.105 41.986 40.800 0.135 0.000 1.243 303 D HN 0.500 nan 8.370 nan 0.000 0.462 304 R N 1.227 121.796 120.500 0.115 0.000 2.351 304 R HA 0.282 4.675 4.340 0.089 0.000 0.318 304 R C 0.371 176.557 176.300 -0.190 0.000 1.055 304 R CA -0.050 55.835 56.100 -0.359 0.000 0.968 304 R CB 0.446 30.282 30.300 -0.773 0.000 0.974 304 R HN 0.482 nan 8.270 nan 0.000 0.439 305 A N 3.510 126.239 122.820 -0.151 0.000 2.169 305 A HA 0.303 4.677 4.320 0.089 0.000 0.210 305 A C 0.686 178.198 177.584 -0.119 0.000 1.168 305 A CA 0.805 52.788 52.037 -0.089 0.000 0.813 305 A CB 0.446 19.429 19.000 -0.028 0.000 0.861 305 A HN 0.814 nan 8.150 nan 0.000 0.481 306 G N -2.232 106.452 108.800 -0.193 0.000 2.550 306 G HA2 0.500 4.514 3.960 0.089 0.000 0.293 306 G HA3 0.500 4.514 3.960 0.089 0.000 0.293 306 G C -1.732 173.027 174.900 -0.236 0.000 1.402 306 G CA -0.031 44.965 45.100 -0.174 0.000 0.784 306 G HN 0.492 nan 8.290 nan 0.000 0.482 307 V N -0.270 119.528 119.914 -0.194 0.000 3.007 307 V HA 0.613 4.786 4.120 0.089 0.000 0.311 307 V C -0.624 175.321 176.094 -0.249 0.000 1.120 307 V CA -0.723 61.445 62.300 -0.219 0.000 0.980 307 V CB 2.104 33.826 31.823 -0.169 0.000 1.033 307 V HN 0.681 nan 8.190 nan 0.000 0.429 308 L N 3.023 124.019 121.223 -0.378 0.000 2.337 308 L HA 0.779 5.173 4.340 0.089 0.000 0.269 308 L C 0.032 176.670 176.870 -0.387 0.000 1.018 308 L CA -0.436 53.944 54.840 -0.766 0.000 0.876 308 L CB 1.428 42.638 42.059 -1.414 0.000 1.236 308 L HN 0.765 nan 8.230 nan 0.000 0.436 309 A N 1.801 124.607 122.820 -0.022 0.000 2.277 309 A HA 0.774 5.147 4.320 0.089 0.000 0.318 309 A C 0.621 178.366 177.584 0.267 0.000 1.339 309 A CA 0.132 52.245 52.037 0.126 0.000 0.875 309 A CB 0.961 19.998 19.000 0.062 0.000 1.158 309 A HN 0.843 nan 8.150 nan 0.000 0.514 310 G N 0.849 109.800 108.800 0.253 0.000 3.159 310 G HA2 0.133 4.147 3.960 0.089 0.000 0.185 310 G HA3 0.133 4.147 3.960 0.089 0.000 0.185 310 G C 0.205 175.144 174.900 0.066 0.000 1.523 310 G CA -0.231 44.933 45.100 0.107 0.000 0.752 310 G HN 0.653 nan 8.290 nan 0.000 0.964 311 H N 1.674 120.897 119.070 0.253 0.000 2.871 311 H HA 0.159 4.768 4.556 0.088 0.000 0.355 311 H C 0.348 175.802 175.328 0.210 0.000 1.092 311 H CA 0.520 56.710 56.048 0.237 0.000 1.420 311 H CB 1.285 31.208 29.762 0.269 0.000 1.400 311 H HN 0.204 nan 8.280 nan 0.000 0.604 312 D N 0.470 121.087 120.400 0.360 0.000 2.354 312 D HA -0.024 4.670 4.640 0.089 0.000 0.209 312 D C 0.618 177.183 176.300 0.441 0.000 1.015 312 D CA 0.561 54.699 54.000 0.230 0.000 0.867 312 D CB 0.921 41.830 40.800 0.181 0.000 0.933 312 D HN 0.383 nan 8.370 nan 0.000 0.520 313 N N 0.408 119.400 118.700 0.486 0.000 2.831 313 N HA 0.138 4.931 4.740 0.089 0.000 0.276 313 N C -0.764 174.890 175.510 0.241 0.000 1.416 313 N CA -0.614 52.706 53.050 0.450 0.000 0.799 313 N CB 2.389 41.106 38.487 0.385 0.000 1.554 313 N HN -0.212 nan 8.380 nan 0.000 0.541 314 R N 0.475 120.964 120.500 -0.018 0.000 2.678 314 R HA 0.038 4.431 4.340 0.089 0.000 0.264 314 R C -0.818 175.322 176.300 -0.267 0.000 0.995 314 R CA 0.173 56.094 56.100 -0.299 0.000 1.098 314 R CB 0.153 29.976 30.300 -0.794 0.000 0.949 314 R HN 0.218 nan 8.270 nan 0.000 0.422 315 V N 4.669 124.463 119.914 -0.201 0.000 2.364 315 V HA 0.049 4.222 4.120 0.089 0.000 0.272 315 V C 1.152 177.120 176.094 -0.210 0.000 1.036 315 V CA 0.245 62.455 62.300 -0.151 0.000 0.880 315 V CB 1.275 33.107 31.823 0.015 0.000 0.991 315 V HN 1.029 nan 8.190 nan 0.000 0.460 316 S N 2.401 117.980 115.700 -0.202 0.000 2.456 316 S HA 0.112 4.635 4.470 0.089 0.000 0.224 316 S C 0.559 175.128 174.600 -0.051 0.000 1.035 316 S CA -0.040 58.069 58.200 -0.151 0.000 0.940 316 S CB 0.327 63.499 63.200 -0.045 0.000 0.799 316 S HN 0.607 nan 8.310 nan 0.000 0.508 317 C N 1.145 120.435 119.300 -0.017 0.000 2.994 317 C HA 0.873 5.386 4.460 0.089 0.000 0.305 317 C C -1.514 173.506 174.990 0.050 0.000 1.251 317 C CA -1.020 58.012 59.018 0.023 0.000 1.478 317 C CB 1.378 29.148 27.740 0.050 0.000 1.922 317 C HN 0.780 nan 8.230 nan 0.000 0.472 318 L N 2.758 124.027 121.223 0.075 0.000 2.582 318 L HA 1.003 5.397 4.340 0.089 0.000 0.257 318 L C -0.742 176.233 176.870 0.175 0.000 0.974 318 L CA -0.147 54.766 54.840 0.121 0.000 0.851 318 L CB 1.698 43.810 42.059 0.088 0.000 1.424 318 L HN 0.922 nan 8.230 nan 0.000 0.412 319 G N 0.948 109.916 108.800 0.280 0.000 2.660 319 G HA2 0.629 4.642 3.960 0.089 0.000 0.290 319 G HA3 0.629 4.642 3.960 0.089 0.000 0.290 319 G C -1.981 173.215 174.900 0.493 0.000 1.432 319 G CA -0.617 44.718 45.100 0.391 0.000 0.807 319 G HN 0.569 nan 8.290 nan 0.000 0.485 320 V N 0.808 120.922 119.914 0.334 0.000 2.628 320 V HA 0.625 4.799 4.120 0.089 0.000 0.306 320 V C 0.865 176.876 176.094 -0.138 0.000 1.045 320 V CA -0.489 61.882 62.300 0.118 0.000 0.905 320 V CB 1.650 33.524 31.823 0.085 0.000 0.997 320 V HN 1.163 nan 8.190 nan 0.000 0.436 321 T N 0.010 114.247 114.554 -0.529 0.000 2.795 321 T HA 0.061 4.464 4.350 0.089 0.000 0.314 321 T C 0.719 175.255 174.700 -0.274 0.000 1.069 321 T CA -0.080 61.615 62.100 -0.675 0.000 1.071 321 T CB 0.473 68.848 68.868 -0.822 0.000 0.988 321 T HN 0.659 nan 8.240 nan 0.000 0.543 322 D N 0.830 121.103 120.400 -0.213 0.000 2.144 322 D HA -0.066 4.627 4.640 0.089 0.000 0.199 322 D C 1.607 177.851 176.300 -0.094 0.000 0.984 322 D CA 1.597 55.533 54.000 -0.105 0.000 0.834 322 D CB -0.288 40.463 40.800 -0.082 0.000 0.955 322 D HN 0.859 nan 8.370 nan 0.000 0.465 323 D N -1.189 119.140 120.400 -0.119 0.000 2.349 323 D HA 0.109 4.803 4.640 0.089 0.000 0.224 323 D C 1.631 177.881 176.300 -0.083 0.000 1.029 323 D CA 0.727 54.676 54.000 -0.085 0.000 0.879 323 D CB -0.405 40.350 40.800 -0.076 0.000 0.906 323 D HN 0.209 nan 8.370 nan 0.000 0.528 324 G N 0.298 109.035 108.800 -0.106 0.000 2.196 324 G HA2 -0.412 3.601 3.960 0.089 0.000 0.268 324 G HA3 -0.412 3.601 3.960 0.089 0.000 0.268 324 G C 1.141 175.997 174.900 -0.073 0.000 0.975 324 G CA 0.718 45.772 45.100 -0.076 0.000 0.648 324 G HN 0.290 nan 8.290 nan 0.000 0.538 325 M N -0.191 119.348 119.600 -0.102 0.000 2.159 325 M HA 0.174 4.707 4.480 0.089 0.000 0.263 325 M C 1.560 177.821 176.300 -0.065 0.000 1.063 325 M CA 2.019 57.270 55.300 -0.082 0.000 1.110 325 M CB -0.576 31.967 32.600 -0.095 0.000 1.374 325 M HN 0.865 nan 8.290 nan 0.000 0.411 326 A N -0.583 122.173 122.820 -0.107 0.000 2.530 326 A HA 0.721 5.094 4.320 0.089 0.000 0.288 326 A C -1.026 176.617 177.584 0.098 0.000 1.172 326 A CA -0.673 51.370 52.037 0.009 0.000 0.733 326 A CB 1.817 20.842 19.000 0.041 0.000 1.320 326 A HN -0.000 nan 8.150 nan 0.000 0.419 327 V N -0.285 119.814 119.914 0.307 0.000 2.789 327 V HA 0.791 4.964 4.120 0.089 0.000 0.311 327 V C 0.036 176.506 176.094 0.627 0.000 1.073 327 V CA -0.086 62.466 62.300 0.419 0.000 0.921 327 V CB 1.658 33.645 31.823 0.273 0.000 1.009 327 V HN 1.559 nan 8.190 nan 0.000 0.426 328 A N 2.499 125.706 122.820 0.644 0.000 2.401 328 A HA 0.984 5.357 4.320 0.089 0.000 0.310 328 A C -0.283 177.498 177.584 0.327 0.000 1.075 328 A CA -0.454 51.844 52.037 0.435 0.000 0.746 328 A CB 1.990 21.021 19.000 0.051 0.000 1.277 328 A HN 1.026 nan 8.150 nan 0.000 0.425 329 T N -0.804 113.966 114.554 0.360 0.000 2.921 329 T HA 0.708 5.111 4.350 0.089 0.000 0.297 329 T C -0.071 174.767 174.700 0.229 0.000 1.013 329 T CA -0.066 62.232 62.100 0.329 0.000 0.990 329 T CB 1.576 70.759 68.868 0.525 0.000 1.023 329 T HN 1.420 nan 8.240 nan 0.000 0.447 330 G N 0.860 109.695 108.800 0.058 0.000 2.335 330 G HA2 0.553 4.567 3.960 0.089 0.000 0.316 330 G HA3 0.553 4.567 3.960 0.089 0.000 0.316 330 G C -0.539 174.255 174.900 -0.177 0.000 1.129 330 G CA -0.567 44.506 45.100 -0.044 0.000 0.899 330 G HN 0.872 nan 8.290 nan 0.000 0.448 331 S N 0.848 116.368 115.700 -0.300 0.000 2.726 331 S HA 0.497 5.020 4.470 0.089 0.000 0.308 331 S C 0.008 174.613 174.600 0.008 0.000 1.115 331 S CA -0.775 57.235 58.200 -0.317 0.000 0.965 331 S CB 0.885 63.651 63.200 -0.724 0.000 1.145 331 S HN 0.541 nan 8.310 nan 0.000 0.532 332 W N 1.454 122.667 121.300 -0.144 0.000 3.047 332 W HA 0.164 4.878 4.660 0.090 0.000 0.250 332 W C 1.155 177.621 176.519 -0.089 0.000 1.314 332 W CA 0.090 57.361 57.345 -0.123 0.000 1.540 332 W CB -0.649 28.778 29.460 -0.055 0.000 1.127 332 W HN 0.817 nan 8.180 nan 0.000 0.679 333 D N -0.859 119.642 120.400 0.169 0.000 2.324 333 D HA -0.050 4.643 4.640 0.089 0.000 0.235 333 D C 1.277 177.530 176.300 -0.079 0.000 1.095 333 D CA 1.039 55.127 54.000 0.145 0.000 0.871 333 D CB -0.629 40.361 40.800 0.318 0.000 0.906 333 D HN 0.032 nan 8.370 nan 0.000 0.522 334 S N -2.822 112.783 115.700 -0.159 0.000 3.084 334 S HA -0.235 4.289 4.470 0.089 0.000 0.277 334 S C -0.174 174.169 174.600 -0.428 0.000 1.295 334 S CA 0.382 58.384 58.200 -0.330 0.000 1.170 334 S CB -2.774 60.159 63.200 -0.445 0.000 1.412 334 S HN 0.262 nan 8.310 nan 0.000 0.669 335 F N 0.729 120.711 119.950 0.053 0.000 2.541 335 F HA 0.837 5.416 4.527 0.087 0.000 0.331 335 F C 0.480 176.303 175.800 0.038 0.000 1.057 335 F CA -1.211 56.820 58.000 0.052 0.000 0.975 335 F CB 1.350 40.418 39.000 0.114 0.000 1.246 335 F HN 0.184 nan 8.300 nan 0.000 0.484 336 L N 2.127 123.470 121.223 0.199 0.000 2.376 336 L HA 0.472 4.865 4.340 0.089 0.000 0.275 336 L C -0.844 176.051 176.870 0.041 0.000 0.987 336 L CA -0.611 54.263 54.840 0.057 0.000 0.828 336 L CB 1.838 43.732 42.059 -0.276 0.000 1.249 336 L HN 0.499 nan 8.230 nan 0.000 0.409 337 K N 4.514 124.999 120.400 0.142 0.000 2.244 337 K HA 0.578 4.951 4.320 0.089 0.000 0.260 337 K C -1.060 175.451 176.600 -0.147 0.000 0.951 337 K CA -0.862 55.324 56.287 -0.170 0.000 0.826 337 K CB 2.525 34.732 32.500 -0.488 0.000 1.108 337 K HN 0.329 nan 8.250 nan 0.000 0.433 338 I N 3.089 123.517 120.570 -0.237 0.000 2.304 338 I HA 0.265 4.488 4.170 0.089 0.000 0.291 338 I C -0.526 175.511 176.117 -0.134 0.000 1.018 338 I CA -0.677 60.626 61.300 0.004 0.000 1.260 338 I CB -0.131 37.921 38.000 0.087 0.000 1.390 338 I HN 0.484 nan 8.210 nan 0.000 0.475 339 W N 6.354 127.706 121.300 0.086 0.000 2.576 339 W HA 0.577 5.236 4.660 -0.002 0.000 0.360 339 W C 0.183 176.723 176.519 0.035 0.000 1.109 339 W CA -0.209 57.160 57.345 0.040 0.000 1.237 339 W CB 0.824 30.305 29.460 0.035 0.000 1.369 339 W HN 0.710 nan 8.180 nan 0.000 0.609 340 N N 0.000 118.858 118.700 0.264 0.000 1.763 340 N HA 0.000 4.793 4.740 0.089 0.000 0.220 340 N CA 0.000 53.133 53.050 0.138 0.000 0.885 340 N CB 0.000 38.529 38.487 0.070 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667