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 1w85_1_H DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 Q N 1.467 121.280 119.800 0.021 0.000 2.271 2 Q HA 0.391 4.731 4.340 0.000 0.000 0.273 2 Q C -0.504 175.496 176.000 -0.001 0.000 1.051 2 Q CA 0.848 56.658 55.803 0.011 0.000 0.901 2 Q CB 0.470 29.213 28.738 0.009 0.000 1.174 2 Q HN 0.679 nan 8.270 nan 0.000 0.385 3 M N 1.263 120.853 119.600 -0.017 0.000 2.464 3 M HA 0.291 4.771 4.480 0.000 0.000 0.308 3 M C 0.342 176.581 176.300 -0.101 0.000 1.127 3 M CA -0.832 54.448 55.300 -0.034 0.000 0.913 3 M CB 2.186 34.782 32.600 -0.006 0.000 1.689 3 M HN 0.519 nan 8.290 nan 0.000 0.445 4 T N -1.560 112.938 114.554 -0.093 0.000 2.754 4 T HA 0.277 4.627 4.350 0.000 0.000 0.286 4 T C 0.912 175.546 174.700 -0.110 0.000 0.997 4 T CA -0.610 61.405 62.100 -0.142 0.000 0.982 4 T CB 1.034 69.862 68.868 -0.067 0.000 1.027 4 T HN 0.868 nan 8.240 nan 0.000 0.529 5 M N 0.350 119.888 119.600 -0.103 0.000 2.132 5 M HA -0.040 4.440 4.480 0.000 0.000 0.263 5 M C 2.225 178.588 176.300 0.105 0.000 1.065 5 M CA 1.463 56.763 55.300 0.000 0.000 1.122 5 M CB -0.489 32.128 32.600 0.029 0.000 1.365 5 M HN 0.604 nan 8.290 nan 0.000 0.411 6 V N 0.592 120.594 119.914 0.148 0.000 2.332 6 V HA -0.335 3.785 4.120 0.000 0.000 0.248 6 V C 2.012 178.109 176.094 0.005 0.000 1.055 6 V CA 2.210 64.549 62.300 0.065 0.000 1.038 6 V CB -0.478 31.248 31.823 -0.161 0.000 0.651 6 V HN 0.635 nan 8.190 nan 0.000 0.450 7 Q N -0.563 119.234 119.800 -0.005 0.000 2.084 7 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 7 Q C 2.358 178.357 176.000 -0.002 0.000 0.978 7 Q CA 1.798 57.595 55.803 -0.010 0.000 0.844 7 Q CB -0.390 28.341 28.738 -0.013 0.000 0.898 7 Q HN 0.776 nan 8.270 nan 0.000 0.426 8 A N 0.671 123.496 122.820 0.007 0.000 1.933 8 A HA -0.167 4.153 4.320 0.000 0.000 0.218 8 A C 1.979 179.559 177.584 -0.005 0.000 1.175 8 A CA 1.036 53.079 52.037 0.009 0.000 0.628 8 A CB -0.536 18.480 19.000 0.025 0.000 0.814 8 A HN 0.302 nan 8.150 nan 0.000 0.444 9 I N -0.475 120.111 120.570 0.027 0.000 2.142 9 I HA -0.228 3.942 4.170 0.000 0.000 0.240 9 I C 2.620 178.712 176.117 -0.042 0.000 1.078 9 I CA 1.798 63.105 61.300 0.012 0.000 1.343 9 I CB -0.648 37.419 38.000 0.112 0.000 1.046 9 I HN 0.260 nan 8.210 nan 0.000 0.405 10 T N -0.319 114.220 114.554 -0.026 0.000 2.720 10 T HA -0.267 4.083 4.350 0.000 0.000 0.268 10 T C 1.546 176.229 174.700 -0.028 0.000 1.037 10 T CA 2.010 64.092 62.100 -0.030 0.000 1.144 10 T CB -0.430 68.426 68.868 -0.021 0.000 0.864 10 T HN 0.375 nan 8.240 nan 0.000 0.444 11 D N 0.957 121.342 120.400 -0.025 0.000 2.117 11 D HA -0.040 4.600 4.640 0.000 0.000 0.197 11 D C 2.220 178.483 176.300 -0.060 0.000 0.987 11 D CA 1.186 55.172 54.000 -0.024 0.000 0.829 11 D CB -0.303 40.488 40.800 -0.015 0.000 0.961 11 D HN 0.357 nan 8.370 nan 0.000 0.460 12 A N -0.017 122.740 122.820 -0.104 0.000 1.902 12 A HA -0.101 4.219 4.320 0.000 0.000 0.217 12 A C 2.375 179.864 177.584 -0.158 0.000 1.181 12 A CA 1.083 53.021 52.037 -0.164 0.000 0.623 12 A CB -0.822 18.047 19.000 -0.218 0.000 0.818 12 A HN 0.347 nan 8.150 nan 0.000 0.443 13 L N -1.171 119.965 121.223 -0.145 0.000 2.017 13 L HA -0.196 4.144 4.340 0.000 0.000 0.208 13 L C 2.807 179.590 176.870 -0.145 0.000 1.073 13 L CA 1.828 56.575 54.840 -0.156 0.000 0.745 13 L CB -0.545 41.433 42.059 -0.135 0.000 0.894 13 L HN 0.447 nan 8.230 nan 0.000 0.432 14 R N 0.658 121.127 120.500 -0.053 0.000 2.096 14 R HA -0.215 4.125 4.340 0.000 0.000 0.240 14 R C 2.324 178.634 176.300 0.018 0.000 1.139 14 R CA 1.839 57.975 56.100 0.059 0.000 0.952 14 R CB -0.355 30.036 30.300 0.152 0.000 0.854 14 R HN 0.295 nan 8.270 nan 0.000 0.436 15 I N 0.740 121.296 120.570 -0.022 0.000 2.226 15 I HA -0.259 3.911 4.170 0.000 0.000 0.245 15 I C 2.320 178.393 176.117 -0.072 0.000 1.100 15 I CA 1.229 62.512 61.300 -0.030 0.000 1.374 15 I CB -0.186 37.776 38.000 -0.063 0.000 1.057 15 I HN 0.224 nan 8.210 nan 0.000 0.413 16 E N 0.491 120.614 120.200 -0.128 0.000 2.072 16 E HA -0.111 4.239 4.350 0.000 0.000 0.190 16 E C 2.337 178.826 176.600 -0.185 0.000 0.982 16 E CA 0.927 57.242 56.400 -0.142 0.000 0.803 16 E CB -0.291 29.314 29.700 -0.159 0.000 0.755 16 E HN 0.454 nan 8.360 nan 0.000 0.453 17 L N 1.094 122.121 121.223 -0.327 0.000 2.042 17 L HA -0.203 4.137 4.340 0.000 0.000 0.210 17 L C 2.649 179.258 176.870 -0.434 0.000 1.076 17 L CA 1.318 55.805 54.840 -0.589 0.000 0.749 17 L CB -0.354 40.910 42.059 -1.326 0.000 0.893 17 L HN 0.048 nan 8.230 nan 0.000 0.432 18 K N 0.164 120.459 120.400 -0.176 0.000 2.076 18 K HA -0.159 4.161 4.320 0.000 0.000 0.204 18 K C 1.733 178.368 176.600 0.060 0.000 1.051 18 K CA 1.319 57.693 56.287 0.145 0.000 0.949 18 K CB -0.242 32.419 32.500 0.268 0.000 0.726 18 K HN 0.350 nan 8.250 nan 0.000 0.443 19 N N 0.457 119.158 118.700 0.002 0.000 2.300 19 N HA -0.127 4.613 4.740 0.000 0.000 0.179 19 N C -0.531 174.975 175.510 -0.007 0.000 1.016 19 N CA 0.724 53.774 53.050 -0.001 0.000 0.876 19 N CB 0.296 38.772 38.487 -0.019 0.000 0.979 19 N HN 0.069 nan 8.380 nan 0.000 0.432 20 D N 0.041 120.426 120.400 -0.025 0.000 2.473 20 D HA 0.239 4.879 4.640 0.000 0.000 0.253 20 D C -2.015 174.283 176.300 -0.003 0.000 1.233 20 D CA -1.982 52.010 54.000 -0.014 0.000 0.908 20 D CB 1.882 42.670 40.800 -0.020 0.000 1.170 20 D HN 0.053 nan 8.370 nan 0.000 0.558 21 P HA -0.044 nan 4.420 nan 0.000 0.230 21 P C 0.679 178.040 177.300 0.101 0.000 1.158 21 P CA 0.397 63.530 63.100 0.055 0.000 0.769 21 P CB 0.568 32.302 31.700 0.057 0.000 0.807 22 N N -0.328 118.418 118.700 0.077 0.000 2.463 22 N HA 0.008 4.748 4.740 0.000 0.000 0.181 22 N C 0.366 176.032 175.510 0.261 0.000 1.078 22 N CA 0.212 53.355 53.050 0.154 0.000 0.902 22 N CB -0.035 38.448 38.487 -0.006 0.000 0.970 22 N HN 0.055 nan 8.380 nan 0.000 0.451 23 V N 2.471 122.455 119.914 0.116 0.000 2.585 23 V HA 0.093 4.213 4.120 0.000 0.000 0.296 23 V C 0.308 176.450 176.094 0.079 0.000 1.035 23 V CA 0.230 62.566 62.300 0.060 0.000 1.084 23 V CB 0.556 32.344 31.823 -0.058 0.000 0.953 23 V HN 0.039 nan 8.190 nan 0.000 0.483 24 L N 6.368 127.654 121.223 0.106 0.000 2.401 24 L HA 0.657 4.997 4.340 0.000 0.000 0.266 24 L C -0.683 176.203 176.870 0.027 0.000 0.991 24 L CA -0.492 54.431 54.840 0.137 0.000 0.818 24 L CB 2.281 44.506 42.059 0.276 0.000 1.321 24 L HN 0.425 nan 8.230 nan 0.000 0.413 25 I N 3.052 123.588 120.570 -0.057 0.000 2.436 25 I HA 0.566 4.736 4.170 0.000 0.000 0.289 25 I C -0.999 174.909 176.117 -0.348 0.000 1.010 25 I CA -0.501 60.648 61.300 -0.252 0.000 1.098 25 I CB 1.578 39.459 38.000 -0.199 0.000 1.266 25 I HN 0.458 nan 8.210 nan 0.000 0.434 26 F N 3.357 123.018 119.950 -0.482 0.000 2.713 26 F HA 0.967 5.494 4.527 0.000 0.000 0.311 26 F C -0.204 175.403 175.800 -0.322 0.000 1.141 26 F CA -0.741 56.861 58.000 -0.662 0.000 0.939 26 F CB 1.478 39.692 39.000 -1.310 0.000 1.325 26 F HN 0.671 nan 8.300 nan 0.000 0.453 27 G N 0.437 109.220 108.800 -0.028 0.000 2.356 27 G HA2 0.283 4.243 3.960 0.000 0.000 0.288 27 G HA3 0.283 4.243 3.960 0.000 0.000 0.288 27 G C -2.122 172.796 174.900 0.030 0.000 1.302 27 G CA -1.144 43.961 45.100 0.008 0.000 0.887 27 G HN 0.872 nan 8.290 nan 0.000 0.521 28 E N 1.445 121.670 120.200 0.041 0.000 2.351 28 E HA 0.322 4.672 4.350 0.000 0.000 0.266 28 E C -0.328 176.287 176.600 0.025 0.000 1.031 28 E CA 0.457 56.887 56.400 0.049 0.000 0.911 28 E CB 0.299 30.043 29.700 0.073 0.000 0.986 28 E HN 0.498 nan 8.360 nan 0.000 0.446 29 D N 1.513 121.928 120.400 0.026 0.000 2.945 29 D HA -0.180 4.460 4.640 0.000 0.000 0.225 29 D C 0.942 177.237 176.300 -0.008 0.000 1.158 29 D CA 0.913 54.920 54.000 0.011 0.000 0.805 29 D CB -1.477 39.326 40.800 0.006 0.000 1.098 29 D HN 0.421 nan 8.370 nan 0.000 0.426 30 V N -3.241 116.665 119.914 -0.013 0.000 3.506 30 V HA 0.333 4.453 4.120 0.000 0.000 0.263 30 V C 1.815 177.900 176.094 -0.015 0.000 1.203 30 V CA 1.587 63.867 62.300 -0.034 0.000 1.133 30 V CB 0.682 32.462 31.823 -0.073 0.000 0.802 30 V HN 0.209 nan 8.190 nan 0.000 0.459 31 G N 1.074 109.881 108.800 0.013 0.000 2.558 31 G HA2 0.060 4.020 3.960 0.000 0.000 0.218 31 G HA3 0.060 4.020 3.960 0.000 0.000 0.218 31 G C 1.274 176.195 174.900 0.035 0.000 1.567 31 G CA 1.008 46.133 45.100 0.041 0.000 0.950 31 G HN 0.275 nan 8.290 nan 0.000 0.517 32 V N 1.701 121.638 119.914 0.037 0.000 2.287 32 V HA -0.200 3.920 4.120 0.000 0.000 0.248 32 V C 2.513 178.614 176.094 0.012 0.000 1.053 32 V CA 2.192 64.507 62.300 0.026 0.000 1.027 32 V CB -0.745 31.093 31.823 0.025 0.000 0.646 32 V HN 0.448 nan 8.190 nan 0.000 0.447 33 N N 0.449 119.153 118.700 0.005 0.000 2.512 33 N HA 0.022 4.762 4.740 0.000 0.000 0.183 33 N C 1.406 176.905 175.510 -0.019 0.000 1.073 33 N CA 0.997 54.042 53.050 -0.009 0.000 0.911 33 N CB -0.021 38.457 38.487 -0.014 0.000 0.964 33 N HN 0.590 nan 8.380 nan 0.000 0.447 34 G N -1.033 107.758 108.800 -0.014 0.000 2.179 34 G HA2 -0.102 3.858 3.960 0.000 0.000 0.257 34 G HA3 -0.102 3.858 3.960 0.000 0.000 0.257 34 G C 0.478 175.353 174.900 -0.042 0.000 1.010 34 G CA 0.700 45.787 45.100 -0.022 0.000 0.736 34 G HN 1.014 nan 8.290 nan 0.000 0.513 35 G N -3.073 105.698 108.800 -0.049 0.000 2.719 35 G HA2 0.138 4.098 3.960 0.000 0.000 0.686 35 G HA3 0.138 4.098 3.960 0.000 0.000 0.686 35 G C 0.673 175.503 174.900 -0.117 0.000 1.201 35 G CA -0.125 44.934 45.100 -0.068 0.000 0.768 35 G HN 1.268 nan 8.290 nan 0.000 0.629 36 V N 0.781 120.588 119.914 -0.179 0.000 2.568 36 V HA -0.059 4.061 4.120 0.000 0.000 0.253 36 V C 1.983 177.697 176.094 -0.633 0.000 1.072 36 V CA 2.579 64.650 62.300 -0.381 0.000 1.084 36 V CB -0.571 30.979 31.823 -0.455 0.000 0.676 36 V HN 0.580 nan 8.190 nan 0.000 0.469 37 F N -0.748 119.116 119.950 -0.143 0.000 2.698 37 F HA 0.493 5.020 4.527 0.000 0.000 0.304 37 F C 1.461 177.093 175.800 -0.281 0.000 1.108 37 F CA 0.363 58.222 58.000 -0.235 0.000 1.263 37 F CB -0.212 38.535 39.000 -0.422 0.000 1.013 37 F HN 0.075 nan 8.300 nan 0.000 0.532 38 R N -0.154 120.297 120.500 -0.082 0.000 3.951 38 R HA -0.250 4.090 4.340 0.000 0.000 0.352 38 R C 1.414 177.658 176.300 -0.094 0.000 1.178 38 R CA 0.998 57.051 56.100 -0.078 0.000 0.949 38 R CB -2.977 27.286 30.300 -0.061 0.000 1.452 38 R HN 0.548 nan 8.270 nan 0.000 0.540 39 A N -1.168 121.578 122.820 -0.125 0.000 2.070 39 A HA 0.060 4.380 4.320 0.000 0.000 0.220 39 A C 2.167 179.712 177.584 -0.065 0.000 1.159 39 A CA 2.301 54.268 52.037 -0.117 0.000 0.656 39 A CB -0.022 18.911 19.000 -0.112 0.000 0.800 39 A HN 1.590 nan 8.150 nan 0.000 0.453 40 T N -0.992 113.530 114.554 -0.054 0.000 3.228 40 T HA 0.234 4.584 4.350 0.000 0.000 0.278 40 T C 0.157 174.849 174.700 -0.014 0.000 1.014 40 T CA -0.014 62.065 62.100 -0.036 0.000 0.904 40 T CB -0.424 68.415 68.868 -0.047 0.000 1.110 40 T HN 0.376 nan 8.240 nan 0.000 0.541 41 E N 0.738 120.926 120.200 -0.020 0.000 2.480 41 E HA 0.391 4.741 4.350 0.000 0.000 0.258 41 E C 1.451 178.057 176.600 0.010 0.000 0.984 41 E CA 1.369 57.763 56.400 -0.009 0.000 0.930 41 E CB -0.305 29.384 29.700 -0.018 0.000 0.936 41 E HN 0.419 nan 8.360 nan 0.000 0.466 42 G N 3.881 112.692 108.800 0.018 0.000 2.205 42 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 42 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 42 G C 0.901 175.836 174.900 0.058 0.000 0.980 42 G CA 0.464 45.578 45.100 0.024 0.000 0.632 42 G HN 0.498 nan 8.290 nan 0.000 0.533 43 L N -0.148 121.130 121.223 0.092 0.000 2.027 43 L HA -0.057 4.283 4.340 0.000 0.000 0.206 43 L C 2.864 179.875 176.870 0.235 0.000 1.074 43 L CA 2.083 57.043 54.840 0.201 0.000 0.745 43 L CB -0.548 41.593 42.059 0.136 0.000 0.898 43 L HN 0.477 nan 8.230 nan 0.000 0.433 44 Q N 0.214 120.097 119.800 0.139 0.000 2.061 44 Q HA -0.250 4.091 4.340 0.000 0.000 0.204 44 Q C 2.315 178.372 176.000 0.095 0.000 0.984 44 Q CA 1.916 57.799 55.803 0.133 0.000 0.846 44 Q CB -0.104 28.692 28.738 0.097 0.000 0.902 44 Q HN 0.505 nan 8.270 nan 0.000 0.421 45 A N 0.952 123.803 122.820 0.052 0.000 1.927 45 A HA -0.305 4.015 4.320 0.000 0.000 0.220 45 A C 1.883 179.444 177.584 -0.037 0.000 1.185 45 A CA 2.034 54.076 52.037 0.009 0.000 0.639 45 A CB -0.775 18.223 19.000 -0.003 0.000 0.820 45 A HN 0.658 nan 8.150 nan 0.000 0.451 46 E N -1.996 118.161 120.200 -0.072 0.000 2.076 46 E HA -0.079 4.271 4.350 0.000 0.000 0.190 46 E C 1.185 177.531 176.600 -0.424 0.000 0.979 46 E CA 1.090 57.304 56.400 -0.311 0.000 0.807 46 E CB -0.070 29.334 29.700 -0.495 0.000 0.761 46 E HN 0.637 nan 8.360 nan 0.000 0.454 47 F N -0.465 119.499 119.950 0.022 0.000 2.724 47 F HA 0.367 4.894 4.527 0.000 0.000 0.306 47 F C 0.720 176.545 175.800 0.042 0.000 1.100 47 F CA 0.502 58.521 58.000 0.032 0.000 1.255 47 F CB 1.553 40.575 39.000 0.037 0.000 1.072 47 F HN 0.129 nan 8.300 nan 0.000 0.589 48 G N 1.372 110.280 108.800 0.181 0.000 2.675 48 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 48 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 48 G C 0.383 175.371 174.900 0.147 0.000 1.215 48 G CA -0.282 44.893 45.100 0.125 0.000 0.777 48 G HN 0.445 nan 8.290 nan 0.000 0.638 49 E N -0.204 120.062 120.200 0.111 0.000 2.516 49 E HA -0.026 4.324 4.350 0.000 0.000 0.199 49 E C 1.577 178.246 176.600 0.115 0.000 1.069 49 E CA 1.226 57.711 56.400 0.141 0.000 0.876 49 E CB 0.008 29.765 29.700 0.096 0.000 0.843 49 E HN 0.623 nan 8.360 nan 0.000 0.530 50 D N 1.061 121.501 120.400 0.066 0.000 2.269 50 D HA -0.154 4.486 4.640 0.000 0.000 0.208 50 D C 1.655 178.021 176.300 0.111 0.000 0.963 50 D CA 0.577 54.577 54.000 -0.000 0.000 0.864 50 D CB -0.004 40.797 40.800 0.002 0.000 0.936 50 D HN 0.118 nan 8.370 nan 0.000 0.505 51 R N -0.012 120.616 120.500 0.213 0.000 2.221 51 R HA 0.251 4.591 4.340 0.000 0.000 0.195 51 R C 0.165 176.618 176.300 0.255 0.000 0.956 51 R CA 0.180 56.414 56.100 0.222 0.000 1.064 51 R CB 0.930 31.326 30.300 0.161 0.000 1.049 51 R HN 0.074 nan 8.270 nan 0.000 0.534 52 V N 3.203 123.281 119.914 0.273 0.000 2.443 52 V HA 0.416 4.536 4.120 0.000 0.000 0.293 52 V C -1.018 175.216 176.094 0.233 0.000 1.021 52 V CA -0.877 61.511 62.300 0.146 0.000 0.848 52 V CB 1.228 33.108 31.823 0.094 0.000 0.998 52 V HN 0.157 nan 8.190 nan 0.000 0.424 53 F N 0.855 120.858 119.950 0.088 0.000 2.631 53 F HA 0.706 5.233 4.527 0.000 0.000 0.308 53 F C -0.478 175.373 175.800 0.085 0.000 1.097 53 F CA -1.304 56.732 58.000 0.061 0.000 0.952 53 F CB 1.029 40.037 39.000 0.014 0.000 1.307 53 F HN 0.304 nan 8.300 nan 0.000 0.450 54 D N 1.442 121.971 120.400 0.215 0.000 2.362 54 D HA 0.379 5.019 4.640 0.000 0.000 0.242 54 D C 0.114 176.540 176.300 0.210 0.000 1.132 54 D CA 0.412 54.498 54.000 0.142 0.000 0.907 54 D CB 1.731 42.593 40.800 0.104 0.000 1.195 54 D HN 0.804 nan 8.370 nan 0.000 0.429 55 T N -2.053 112.589 114.554 0.146 0.000 2.930 55 T HA 0.619 4.969 4.350 0.000 0.000 0.290 55 T C -2.612 172.142 174.700 0.090 0.000 1.052 55 T CA -1.888 60.298 62.100 0.143 0.000 1.017 55 T CB 1.315 70.278 68.868 0.159 0.000 1.137 55 T HN -0.030 nan 8.240 nan 0.000 0.511 56 P HA 0.153 nan 4.420 nan 0.000 0.269 56 P C -0.477 176.850 177.300 0.045 0.000 1.217 56 P CA -0.575 62.552 63.100 0.045 0.000 0.783 56 P CB 0.330 32.049 31.700 0.032 0.000 0.898 57 L N 1.498 122.738 121.223 0.029 0.000 2.404 57 L HA 0.451 4.791 4.340 0.000 0.000 0.277 57 L C -0.510 176.363 176.870 0.004 0.000 1.184 57 L CA 0.046 54.898 54.840 0.019 0.000 1.013 57 L CB -1.090 40.972 42.059 0.005 0.000 1.318 57 L HN 0.434 nan 8.230 nan 0.000 0.435 58 A N 2.954 125.786 122.820 0.020 0.000 2.522 58 A HA 0.308 4.628 4.320 0.000 0.000 0.290 58 A C 0.236 177.843 177.584 0.038 0.000 1.047 58 A CA -0.600 51.445 52.037 0.013 0.000 0.935 58 A CB 0.856 19.864 19.000 0.013 0.000 1.451 58 A HN 0.643 nan 8.150 nan 0.000 0.398 59 E N 0.718 120.939 120.200 0.035 0.000 2.077 59 E HA -0.124 4.226 4.350 0.000 0.000 0.193 59 E C 2.105 178.742 176.600 0.062 0.000 0.989 59 E CA 1.864 58.302 56.400 0.063 0.000 0.800 59 E CB 0.035 29.778 29.700 0.071 0.000 0.746 59 E HN 0.651 nan 8.360 nan 0.000 0.452 60 S N -0.538 115.189 115.700 0.045 0.000 2.359 60 S HA -0.151 4.319 4.470 0.000 0.000 0.224 60 S C 2.089 176.719 174.600 0.050 0.000 1.035 60 S CA 1.466 59.692 58.200 0.043 0.000 1.018 60 S CB -0.719 62.498 63.200 0.029 0.000 0.876 60 S HN 0.441 nan 8.310 nan 0.000 0.448 61 G N 1.273 110.101 108.800 0.047 0.000 2.440 61 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 61 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 61 G C 1.389 176.338 174.900 0.082 0.000 1.154 61 G CA 0.966 46.096 45.100 0.049 0.000 0.767 61 G HN 0.571 nan 8.290 nan 0.000 0.552 62 I N 1.221 121.859 120.570 0.113 0.000 2.226 62 I HA -0.099 4.071 4.170 0.000 0.000 0.245 62 I C 3.089 179.336 176.117 0.216 0.000 1.100 62 I CA 1.055 62.475 61.300 0.201 0.000 1.374 62 I CB -0.453 37.655 38.000 0.180 0.000 1.057 62 I HN 0.244 nan 8.210 nan 0.000 0.413 63 G N 0.402 109.282 108.800 0.132 0.000 2.418 63 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 63 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 63 G C 1.719 176.681 174.900 0.104 0.000 1.158 63 G CA 0.862 46.028 45.100 0.110 0.000 0.771 63 G HN 0.502 nan 8.290 nan 0.000 0.545 64 G N 0.640 109.487 108.800 0.078 0.000 2.418 64 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 64 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 64 G C 1.749 176.680 174.900 0.051 0.000 1.158 64 G CA 0.930 46.060 45.100 0.051 0.000 0.771 64 G HN 0.365 nan 8.290 nan 0.000 0.545 65 L N 1.350 122.609 121.223 0.061 0.000 2.012 65 L HA 0.019 4.359 4.340 0.000 0.000 0.210 65 L C 3.209 180.114 176.870 0.057 0.000 1.073 65 L CA 2.206 57.049 54.840 0.006 0.000 0.748 65 L CB -0.662 41.361 42.059 -0.061 0.000 0.891 65 L HN 0.259 nan 8.230 nan 0.000 0.431 66 A N -0.416 122.551 122.820 0.246 0.000 1.892 66 A HA -0.245 4.075 4.320 0.000 0.000 0.218 66 A C 2.257 179.938 177.584 0.163 0.000 1.188 66 A CA 2.301 54.543 52.037 0.343 0.000 0.631 66 A CB -0.971 18.222 19.000 0.322 0.000 0.822 66 A HN 0.509 nan 8.150 nan 0.000 0.447 67 I N -0.404 120.227 120.570 0.101 0.000 2.163 67 I HA -0.231 3.939 4.170 0.000 0.000 0.243 67 I C 2.716 178.848 176.117 0.025 0.000 1.085 67 I CA 1.331 62.661 61.300 0.050 0.000 1.347 67 I CB -0.676 37.340 38.000 0.028 0.000 1.044 67 I HN 0.398 nan 8.210 nan 0.000 0.408 68 G N 0.783 109.594 108.800 0.017 0.000 2.408 68 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 68 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 68 G C 1.716 176.637 174.900 0.036 0.000 1.150 68 G CA 0.408 45.508 45.100 -0.001 0.000 0.776 68 G HN 0.262 nan 8.290 nan 0.000 0.542 69 L N 0.688 121.946 121.223 0.057 0.000 2.083 69 L HA -0.038 4.302 4.340 0.000 0.000 0.209 69 L C 3.373 180.385 176.870 0.236 0.000 1.083 69 L CA 0.992 55.918 54.840 0.142 0.000 0.752 69 L CB -0.371 41.721 42.059 0.056 0.000 0.899 69 L HN 0.285 nan 8.230 nan 0.000 0.433 70 A N 0.073 122.978 122.820 0.141 0.000 1.933 70 A HA -0.145 4.175 4.320 0.000 0.000 0.218 70 A C 2.241 179.838 177.584 0.022 0.000 1.175 70 A CA 1.323 53.404 52.037 0.073 0.000 0.628 70 A CB -0.667 18.348 19.000 0.025 0.000 0.814 70 A HN 0.378 nan 8.150 nan 0.000 0.444 71 L N -0.909 120.323 121.223 0.016 0.000 2.201 71 L HA -0.126 4.214 4.340 0.000 0.000 0.212 71 L C 1.749 178.657 176.870 0.064 0.000 1.105 71 L CA 0.729 55.567 54.840 -0.005 0.000 0.775 71 L CB -0.227 41.758 42.059 -0.123 0.000 0.913 71 L HN 0.351 nan 8.230 nan 0.000 0.440 72 Q N -0.165 119.693 119.800 0.097 0.000 2.212 72 Q HA 0.179 4.519 4.340 0.000 0.000 0.213 72 Q C 1.256 177.246 176.000 -0.017 0.000 0.874 72 Q CA 0.608 56.473 55.803 0.104 0.000 0.965 72 Q CB 0.791 29.652 28.738 0.205 0.000 1.074 72 Q HN 0.502 nan 8.270 nan 0.000 0.473 73 G N 0.266 109.040 108.800 -0.043 0.000 2.176 73 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 73 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 73 G C 0.006 174.755 174.900 -0.253 0.000 0.979 73 G CA -0.166 44.830 45.100 -0.174 0.000 0.641 73 G HN 0.306 nan 8.290 nan 0.000 0.530 74 F N -0.211 119.750 119.950 0.019 0.000 2.375 74 F HA 0.658 5.185 4.527 0.000 0.000 0.313 74 F C 1.362 177.183 175.800 0.034 0.000 1.176 74 F CA -0.426 57.597 58.000 0.038 0.000 1.142 74 F CB 0.734 39.772 39.000 0.064 0.000 1.275 74 F HN -0.041 nan 8.300 nan 0.000 0.544 75 R N 1.950 122.605 120.500 0.259 0.000 2.664 75 R HA 0.370 4.710 4.340 0.000 0.000 0.281 75 R C -2.827 173.555 176.300 0.137 0.000 1.383 75 R CA -1.849 54.335 56.100 0.141 0.000 1.563 75 R CB 0.145 30.494 30.300 0.081 0.000 1.131 75 R HN 0.196 nan 8.270 nan 0.000 0.599 76 P HA 0.019 nan 4.420 nan 0.000 0.271 76 P C -0.845 176.426 177.300 -0.048 0.000 1.216 76 P CA -0.178 63.025 63.100 0.171 0.000 0.776 76 P CB 1.314 33.188 31.700 0.290 0.000 0.881 77 V N 4.832 124.608 119.914 -0.232 0.000 2.320 77 V HA 0.234 4.354 4.120 0.000 0.000 0.257 77 V C -2.062 173.662 176.094 -0.617 0.000 0.996 77 V CA -1.754 60.350 62.300 -0.327 0.000 0.928 77 V CB 0.680 32.355 31.823 -0.246 0.000 1.169 77 V HN 0.535 nan 8.190 nan 0.000 0.475 78 P HA 0.234 nan 4.420 nan 0.000 0.272 78 P C -0.456 176.591 177.300 -0.422 0.000 1.240 78 P CA -0.016 62.538 63.100 -0.911 0.000 0.791 78 P CB 1.554 32.893 31.700 -0.602 0.000 0.978 79 E N 1.084 121.094 120.200 -0.317 0.000 2.210 79 E HA 0.396 4.746 4.350 0.000 0.000 0.266 79 E C -0.948 175.621 176.600 -0.052 0.000 0.883 79 E CA -0.769 55.544 56.400 -0.144 0.000 0.761 79 E CB 0.914 30.538 29.700 -0.127 0.000 1.156 79 E HN 0.205 nan 8.360 nan 0.000 0.412 80 I N 4.483 125.059 120.570 0.010 0.000 2.321 80 I HA 0.065 4.235 4.170 0.000 0.000 0.291 80 I C 1.375 177.514 176.117 0.036 0.000 0.998 80 I CA 0.078 61.427 61.300 0.081 0.000 1.227 80 I CB 1.190 39.278 38.000 0.146 0.000 1.368 80 I HN 0.852 nan 8.210 nan 0.000 0.466 81 Q N 4.443 124.290 119.800 0.077 0.000 2.096 81 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 81 Q C -0.613 175.039 176.000 -0.580 0.000 0.982 81 Q CA 1.836 57.578 55.803 -0.101 0.000 0.850 81 Q CB 0.303 29.155 28.738 0.190 0.000 0.901 81 Q HN 0.545 nan 8.270 nan 0.000 0.422 82 F N -2.478 117.227 119.950 -0.408 0.000 2.591 82 F HA 0.202 4.729 4.527 0.000 0.000 0.309 82 F C -0.191 175.340 175.800 -0.447 0.000 1.098 82 F CA -0.994 56.656 58.000 -0.584 0.000 0.937 82 F CB 1.067 39.393 39.000 -1.122 0.000 1.250 82 F HN -0.147 nan 8.300 nan 0.000 0.447 83 F N 1.668 121.502 119.950 -0.192 0.000 2.365 83 F HA 0.077 4.604 4.527 0.000 0.000 0.300 83 F C 2.076 177.727 175.800 -0.248 0.000 1.090 83 F CA 1.461 59.354 58.000 -0.180 0.000 1.408 83 F CB -0.518 38.393 39.000 -0.149 0.000 1.060 83 F HN 0.610 nan 8.300 nan 0.000 0.534 84 G N -0.384 108.251 108.800 -0.275 0.000 2.485 84 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 84 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 84 G C 1.296 176.054 174.900 -0.236 0.000 1.115 84 G CA 0.655 45.549 45.100 -0.344 0.000 0.751 84 G HN 0.319 nan 8.290 nan 0.000 0.567 85 F N 0.018 119.836 119.950 -0.220 0.000 2.811 85 F HA 0.221 4.748 4.527 0.000 0.000 0.301 85 F C 2.220 177.874 175.800 -0.242 0.000 1.151 85 F CA -1.236 56.668 58.000 -0.159 0.000 1.412 85 F CB -0.656 38.320 39.000 -0.041 0.000 1.113 85 F HN 0.050 nan 8.300 nan 0.000 0.579 86 V N -0.258 119.441 119.914 -0.358 0.000 2.594 86 V HA -0.309 3.811 4.120 0.000 0.000 0.253 86 V C 2.180 178.147 176.094 -0.212 0.000 1.069 86 V CA 1.801 63.831 62.300 -0.451 0.000 1.082 86 V CB -0.583 30.573 31.823 -1.112 0.000 0.680 86 V HN 0.243 nan 8.190 nan 0.000 0.469 87 Y N 0.755 120.985 120.300 -0.117 0.000 2.315 87 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 87 Y C 2.416 178.295 175.900 -0.036 0.000 1.154 87 Y CA 1.620 59.681 58.100 -0.066 0.000 1.229 87 Y CB -0.727 37.711 38.460 -0.038 0.000 0.980 87 Y HN 0.385 nan 8.280 nan 0.000 0.540 88 E N -1.079 119.193 120.200 0.120 0.000 2.358 88 E HA -0.023 4.327 4.350 0.000 0.000 0.195 88 E C 1.454 178.081 176.600 0.046 0.000 1.010 88 E CA 0.506 56.945 56.400 0.066 0.000 0.856 88 E CB 0.120 29.842 29.700 0.038 0.000 0.795 88 E HN 0.213 nan 8.360 nan 0.000 0.504 89 V N 0.162 120.099 119.914 0.038 0.000 3.166 89 V HA 0.090 4.210 4.120 0.000 0.000 0.332 89 V C 0.898 177.010 176.094 0.030 0.000 1.434 89 V CA 0.005 62.327 62.300 0.036 0.000 1.121 89 V CB 0.042 31.893 31.823 0.046 0.000 1.062 89 V HN 0.144 nan 8.190 nan 0.000 0.489 90 M N 0.270 119.888 119.600 0.030 0.000 2.149 90 M HA -0.147 4.333 4.480 0.000 0.000 0.261 90 M C 1.759 178.078 176.300 0.032 0.000 1.064 90 M CA 2.351 57.669 55.300 0.030 0.000 1.102 90 M CB -0.953 31.677 32.600 0.050 0.000 1.369 90 M HN 0.594 nan 8.290 nan 0.000 0.408 91 D N -0.247 120.172 120.400 0.031 0.000 2.097 91 D HA -0.095 4.545 4.640 0.000 0.000 0.197 91 D C 1.899 178.217 176.300 0.030 0.000 0.984 91 D CA 1.572 55.588 54.000 0.027 0.000 0.826 91 D CB 0.195 41.009 40.800 0.023 0.000 0.973 91 D HN 0.169 nan 8.370 nan 0.000 0.460 92 S N -0.726 114.995 115.700 0.035 0.000 2.383 92 S HA -0.122 4.348 4.470 0.000 0.000 0.229 92 S C 2.001 176.628 174.600 0.044 0.000 1.030 92 S CA 0.818 59.041 58.200 0.040 0.000 1.002 92 S CB -0.215 63.014 63.200 0.048 0.000 0.829 92 S HN 0.318 nan 8.310 nan 0.000 0.467 93 I N 0.117 120.714 120.570 0.045 0.000 2.188 93 I HA -0.147 4.023 4.170 0.000 0.000 0.237 93 I C 2.147 178.289 176.117 0.042 0.000 1.073 93 I CA 0.929 62.259 61.300 0.051 0.000 1.359 93 I CB -0.299 37.739 38.000 0.064 0.000 1.083 93 I HN 0.347 nan 8.210 nan 0.000 0.412 94 C N 0.402 119.723 119.300 0.035 0.000 2.504 94 C HA 0.157 4.617 4.460 0.000 0.000 0.279 94 C C 2.694 177.694 174.990 0.017 0.000 1.358 94 C CA 0.481 59.514 59.018 0.024 0.000 1.747 94 C CB -1.130 26.624 27.740 0.023 0.000 2.037 94 C HN 0.649 nan 8.230 nan 0.000 0.503 95 G N -0.720 108.093 108.800 0.021 0.000 2.623 95 G HA2 0.029 3.989 3.960 0.000 0.000 0.214 95 G HA3 0.029 3.989 3.960 0.000 0.000 0.214 95 G C 1.606 176.523 174.900 0.027 0.000 1.138 95 G CA 0.612 45.724 45.100 0.020 0.000 0.794 95 G HN 0.477 nan 8.290 nan 0.000 0.535 96 Q N -0.674 119.145 119.800 0.031 0.000 2.380 96 Q HA 0.172 4.512 4.340 0.000 0.000 0.181 96 Q C 2.544 178.570 176.000 0.043 0.000 0.657 96 Q CA 0.587 56.411 55.803 0.035 0.000 0.819 96 Q CB -0.803 27.952 28.738 0.029 0.000 1.184 96 Q HN 0.541 nan 8.270 nan 0.000 0.535 97 M N 0.131 119.758 119.600 0.044 0.000 2.175 97 M HA 0.169 4.649 4.480 0.000 0.000 0.264 97 M C 1.951 178.285 176.300 0.058 0.000 1.063 97 M CA 2.039 57.369 55.300 0.051 0.000 1.119 97 M CB -0.480 32.151 32.600 0.052 0.000 1.377 97 M HN 0.061 nan 8.290 nan 0.000 0.415 98 A N 1.249 124.097 122.820 0.047 0.000 2.070 98 A HA -0.077 4.243 4.320 0.000 0.000 0.220 98 A C 2.140 179.751 177.584 0.045 0.000 1.159 98 A CA 1.414 53.474 52.037 0.039 0.000 0.656 98 A CB -0.556 18.456 19.000 0.019 0.000 0.800 98 A HN 0.699 nan 8.150 nan 0.000 0.453 99 R N -1.126 119.409 120.500 0.058 0.000 2.365 99 R HA 0.246 4.586 4.340 0.000 0.000 0.223 99 R C 1.128 177.524 176.300 0.159 0.000 0.899 99 R CA -0.183 55.968 56.100 0.085 0.000 1.059 99 R CB 0.099 30.437 30.300 0.062 0.000 1.086 99 R HN 0.336 nan 8.270 nan 0.000 0.522 100 I N 1.342 121.990 120.570 0.129 0.000 2.252 100 I HA -0.215 3.955 4.170 0.000 0.000 0.245 100 I C 2.470 178.696 176.117 0.182 0.000 1.102 100 I CA 1.408 62.791 61.300 0.138 0.000 1.385 100 I CB -0.725 37.337 38.000 0.104 0.000 1.064 100 I HN 0.164 nan 8.210 nan 0.000 0.414 101 R N -0.166 120.448 120.500 0.189 0.000 2.073 101 R HA -0.242 4.098 4.340 0.000 0.000 0.234 101 R C 2.579 178.984 176.300 0.175 0.000 1.134 101 R CA 1.622 57.833 56.100 0.186 0.000 0.952 101 R CB -0.501 29.900 30.300 0.169 0.000 0.850 101 R HN 0.301 nan 8.270 nan 0.000 0.433 102 Y N 1.157 121.496 120.300 0.064 0.000 2.114 102 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 102 Y C 2.508 178.439 175.900 0.052 0.000 1.143 102 Y CA 2.130 60.259 58.100 0.049 0.000 1.135 102 Y CB -0.338 38.145 38.460 0.039 0.000 0.980 102 Y HN -0.023 nan 8.280 nan 0.000 0.499 103 R N -0.204 120.439 120.500 0.238 0.000 2.117 103 R HA -0.162 4.178 4.340 0.000 0.000 0.243 103 R C 1.562 177.886 176.300 0.040 0.000 1.143 103 R CA 2.076 58.253 56.100 0.129 0.000 0.968 103 R CB -0.565 29.837 30.300 0.171 0.000 0.863 103 R HN 0.558 nan 8.270 nan 0.000 0.444 104 T N -3.595 111.009 114.554 0.083 0.000 3.145 104 T HA 0.240 4.590 4.350 0.000 0.000 0.255 104 T C 0.906 175.622 174.700 0.026 0.000 1.039 104 T CA 0.217 62.376 62.100 0.098 0.000 0.928 104 T CB 0.762 69.778 68.868 0.248 0.000 1.029 104 T HN 0.383 nan 8.240 nan 0.000 0.554 105 G N 0.956 109.735 108.800 -0.035 0.000 2.323 105 G HA2 0.096 4.056 3.960 0.000 0.000 0.292 105 G HA3 0.096 4.056 3.960 0.000 0.000 0.292 105 G C 1.135 176.023 174.900 -0.020 0.000 1.040 105 G CA 0.354 45.417 45.100 -0.062 0.000 0.942 105 G HN 1.766 nan 8.290 nan 0.000 0.506 106 G N -0.800 108.013 108.800 0.021 0.000 2.205 106 G HA2 -0.295 3.665 3.960 0.000 0.000 0.261 106 G HA3 -0.295 3.665 3.960 0.000 0.000 0.261 106 G C 1.237 176.141 174.900 0.008 0.000 0.980 106 G CA 1.380 46.495 45.100 0.026 0.000 0.632 106 G HN 1.597 nan 8.290 nan 0.000 0.533 107 R N -0.202 120.280 120.500 -0.030 0.000 2.148 107 R HA 0.220 4.560 4.340 0.000 0.000 0.227 107 R C 0.487 176.599 176.300 -0.313 0.000 1.103 107 R CA 1.125 57.119 56.100 -0.177 0.000 0.983 107 R CB -0.245 29.920 30.300 -0.225 0.000 0.874 107 R HN 0.476 nan 8.270 nan 0.000 0.451 108 Y N -1.067 119.282 120.300 0.082 0.000 2.562 108 Y HA 0.406 4.956 4.550 0.000 0.000 0.343 108 Y C -0.190 175.809 175.900 0.164 0.000 1.025 108 Y CA -0.866 57.288 58.100 0.091 0.000 1.082 108 Y CB 1.747 40.229 38.460 0.037 0.000 1.264 108 Y HN 0.255 nan 8.280 nan 0.000 0.478 109 H N -1.402 117.793 119.070 0.207 0.000 2.990 109 H HA 0.708 5.264 4.556 0.000 0.000 0.343 109 H C -1.589 173.808 175.328 0.115 0.000 1.270 109 H CA -1.336 54.790 56.048 0.130 0.000 1.118 109 H CB 1.348 31.159 29.762 0.083 0.000 1.861 109 H HN 0.388 nan 8.280 nan 0.000 0.544 110 M N 2.245 121.909 119.600 0.106 0.000 2.066 110 M HA 0.224 4.704 4.480 0.000 0.000 0.264 110 M C -2.712 173.645 176.300 0.095 0.000 0.886 110 M CA -1.822 53.503 55.300 0.043 0.000 0.810 110 M CB 1.393 34.032 32.600 0.064 0.000 1.451 110 M HN 0.516 nan 8.290 nan 0.000 0.373 111 P HA 0.258 nan 4.420 nan 0.000 0.226 111 P C -0.426 176.910 177.300 0.060 0.000 1.783 111 P CA 0.286 63.452 63.100 0.110 0.000 0.980 111 P CB -0.371 31.411 31.700 0.137 0.000 1.967 112 I N 0.711 121.310 120.570 0.049 0.000 2.412 112 I HA 0.285 4.455 4.170 0.000 0.000 0.296 112 I C 0.323 176.438 176.117 -0.003 0.000 0.987 112 I CA -0.319 60.996 61.300 0.025 0.000 1.180 112 I CB 1.937 39.960 38.000 0.039 0.000 1.340 112 I HN -0.114 nan 8.210 nan 0.000 0.455 113 T N 6.899 121.425 114.554 -0.047 0.000 2.833 113 T HA 0.529 4.879 4.350 0.000 0.000 0.297 113 T C -0.130 174.517 174.700 -0.088 0.000 1.015 113 T CA -0.324 61.736 62.100 -0.067 0.000 0.963 113 T CB 0.636 69.431 68.868 -0.122 0.000 0.955 113 T HN 0.251 nan 8.240 nan 0.000 0.449 114 I N 3.927 124.474 120.570 -0.038 0.000 2.312 114 I HA 0.334 4.504 4.170 0.000 0.000 0.291 114 I C 0.700 176.816 176.117 -0.002 0.000 1.031 114 I CA -0.609 60.669 61.300 -0.036 0.000 1.293 114 I CB 0.721 38.732 38.000 0.018 0.000 1.403 114 I HN 0.306 nan 8.210 nan 0.000 0.484 115 R N 4.247 124.733 120.500 -0.024 0.000 2.297 115 R HA 0.583 4.923 4.340 0.000 0.000 0.308 115 R C -0.423 175.888 176.300 0.018 0.000 1.029 115 R CA -0.342 55.789 56.100 0.051 0.000 0.929 115 R CB 1.639 31.958 30.300 0.032 0.000 1.046 115 R HN 0.556 nan 8.270 nan 0.000 0.461 116 S N 3.146 118.843 115.700 -0.004 0.000 2.562 116 S HA 0.454 4.924 4.470 0.000 0.000 0.274 116 S C -2.759 171.812 174.600 -0.047 0.000 1.160 116 S CA -1.432 56.760 58.200 -0.015 0.000 0.933 116 S CB 1.713 64.973 63.200 0.100 0.000 1.100 116 S HN 0.355 nan 8.310 nan 0.000 0.468 117 P HA 0.657 nan 4.420 nan 0.000 0.278 117 P C -1.055 176.266 177.300 0.035 0.000 1.258 117 P CA -0.359 62.669 63.100 -0.119 0.000 0.811 117 P CB 0.526 32.069 31.700 -0.262 0.000 1.063 118 F N -2.819 116.951 119.950 -0.300 0.000 2.817 118 F HA 0.743 5.270 4.527 0.000 0.000 0.317 118 F C -0.687 174.810 175.800 -0.505 0.000 1.168 118 F CA -0.365 57.481 58.000 -0.257 0.000 0.911 118 F CB 0.768 39.659 39.000 -0.183 0.000 1.337 118 F HN 0.836 nan 8.300 nan 0.000 0.464 119 G N -0.128 108.242 108.800 -0.718 0.000 2.617 119 G HA2 0.503 4.464 3.960 0.000 0.000 0.686 119 G HA3 0.503 4.464 3.960 0.000 0.000 0.686 119 G C -0.715 173.900 174.900 -0.476 0.000 1.214 119 G CA -0.246 44.187 45.100 -1.112 0.000 0.796 119 G HN 1.974 nan 8.290 nan 0.000 0.654 120 G N -1.618 107.160 108.800 -0.036 0.000 2.887 120 G HA2 0.903 4.863 3.960 0.000 0.000 0.277 120 G HA3 0.903 4.863 3.960 0.000 0.000 0.277 120 G C 1.147 176.198 174.900 0.251 0.000 1.346 120 G CA 0.778 46.002 45.100 0.207 0.000 1.058 120 G HN 2.543 nan 8.290 nan 0.000 0.535 121 G N -2.696 106.267 108.800 0.273 0.000 2.179 121 G HA2 -0.075 3.885 3.960 0.000 0.000 0.220 121 G HA3 -0.075 3.885 3.960 0.000 0.000 0.220 121 G C 0.784 175.809 174.900 0.207 0.000 0.990 121 G CA 0.891 46.129 45.100 0.229 0.000 0.646 121 G HN 2.014 nan 8.290 nan 0.000 0.517 122 V N -3.698 116.346 119.914 0.217 0.000 3.253 122 V HA 0.544 4.664 4.120 0.000 0.000 0.320 122 V C 0.933 177.183 176.094 0.261 0.000 1.442 122 V CA 0.555 62.966 62.300 0.185 0.000 1.097 122 V CB -0.684 31.230 31.823 0.152 0.000 1.008 122 V HN 0.753 nan 8.190 nan 0.000 0.463 123 H N 1.456 120.580 119.070 0.091 0.000 2.770 123 H HA -0.134 4.422 4.556 0.000 0.000 0.309 123 H C 0.867 176.211 175.328 0.026 0.000 1.206 123 H CA 0.827 56.915 56.048 0.067 0.000 1.147 123 H CB -2.057 27.741 29.762 0.060 0.000 1.422 123 H HN 0.971 nan 8.280 nan 0.000 0.420 124 T N -1.556 113.041 114.554 0.072 0.000 2.813 124 T HA 0.455 4.806 4.350 0.000 0.000 0.297 124 T C -1.497 173.086 174.700 -0.195 0.000 1.036 124 T CA -1.349 60.706 62.100 -0.074 0.000 1.044 124 T CB 1.621 70.429 68.868 -0.100 0.000 0.993 124 T HN 0.069 nan 8.240 nan 0.000 0.535 125 P HA 0.208 nan 4.420 nan 0.000 0.275 125 P C -0.027 177.045 177.300 -0.380 0.000 1.270 125 P CA -0.666 62.201 63.100 -0.389 0.000 0.791 125 P CB 0.166 31.551 31.700 -0.526 0.000 1.089 126 E N 0.047 120.101 120.200 -0.243 0.000 2.481 126 E HA -0.037 4.313 4.350 0.000 0.000 0.263 126 E C 0.214 176.798 176.600 -0.026 0.000 0.992 126 E CA 0.051 56.359 56.400 -0.153 0.000 0.938 126 E CB -0.267 29.364 29.700 -0.115 0.000 0.933 126 E HN 0.363 nan 8.360 nan 0.000 0.453 127 L N 2.933 124.135 121.223 -0.036 0.000 4.696 127 L HA -0.310 4.030 4.340 0.000 0.000 0.425 127 L C 0.370 177.216 176.870 -0.039 0.000 1.115 127 L CA 0.568 55.420 54.840 0.020 0.000 0.996 127 L CB -1.390 40.768 42.059 0.165 0.000 2.077 127 L HN 0.732 nan 8.230 nan 0.000 0.792 128 H N -2.548 116.296 119.070 -0.377 0.000 2.516 128 H HA 0.203 4.759 4.556 0.000 0.000 0.284 128 H C 1.915 177.059 175.328 -0.307 0.000 0.999 128 H CA 1.273 57.011 56.048 -0.516 0.000 1.303 128 H CB 0.452 29.752 29.762 -0.770 0.000 1.452 128 H HN 0.202 nan 8.280 nan 0.000 0.530 129 S N 0.084 115.572 115.700 -0.352 0.000 2.539 129 S HA 0.064 4.534 4.470 0.000 0.000 0.221 129 S C -0.258 174.035 174.600 -0.512 0.000 0.987 129 S CA -0.269 57.638 58.200 -0.488 0.000 0.929 129 S CB 0.207 62.974 63.200 -0.722 0.000 0.832 129 S HN 0.338 nan 8.310 nan 0.000 0.492 130 D N 2.334 122.489 120.400 -0.408 0.000 2.506 130 D HA 0.067 4.707 4.640 0.000 0.000 0.234 130 D C -0.213 176.170 176.300 0.138 0.000 1.143 130 D CA 0.801 54.737 54.000 -0.107 0.000 0.871 130 D CB 0.422 41.191 40.800 -0.050 0.000 1.190 130 D HN -0.035 nan 8.370 nan 0.000 0.459 131 S N 1.570 117.424 115.700 0.255 0.000 2.404 131 S HA 0.269 4.739 4.470 0.000 0.000 0.309 131 S C 0.664 175.359 174.600 0.159 0.000 1.076 131 S CA -0.584 57.766 58.200 0.251 0.000 1.095 131 S CB 0.196 63.591 63.200 0.325 0.000 0.972 131 S HN 0.319 nan 8.310 nan 0.000 0.484 132 L N 2.840 124.141 121.223 0.131 0.000 3.014 132 L HA 0.187 4.527 4.340 0.000 0.000 0.263 132 L C 2.231 179.214 176.870 0.188 0.000 1.207 132 L CA -0.128 54.786 54.840 0.123 0.000 1.017 132 L CB 0.018 42.043 42.059 -0.057 0.000 1.360 132 L HN 0.585 nan 8.230 nan 0.000 0.560 133 E N 1.079 121.323 120.200 0.074 0.000 2.219 133 E HA -0.198 4.152 4.350 0.000 0.000 0.198 133 E C 1.761 178.368 176.600 0.011 0.000 0.998 133 E CA 1.645 58.028 56.400 -0.028 0.000 0.818 133 E CB -0.206 29.374 29.700 -0.199 0.000 0.741 133 E HN 0.414 nan 8.360 nan 0.000 0.477 134 G N 1.538 110.367 108.800 0.048 0.000 2.448 134 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 134 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 134 G C 1.755 176.683 174.900 0.047 0.000 1.127 134 G CA 0.759 45.885 45.100 0.043 0.000 0.766 134 G HN 0.212 nan 8.290 nan 0.000 0.552 135 L N 0.606 121.871 121.223 0.071 0.000 2.007 135 L HA -0.057 4.283 4.340 0.000 0.000 0.205 135 L C 3.089 179.993 176.870 0.056 0.000 1.073 135 L CA 1.261 56.141 54.840 0.067 0.000 0.744 135 L CB -0.801 41.304 42.059 0.076 0.000 0.898 135 L HN 0.220 nan 8.230 nan 0.000 0.435 136 V N -2.446 117.517 119.914 0.083 0.000 2.626 136 V HA -0.089 4.031 4.120 0.000 0.000 0.252 136 V C 2.509 178.615 176.094 0.020 0.000 1.067 136 V CA 1.333 63.676 62.300 0.071 0.000 1.081 136 V CB -1.274 30.630 31.823 0.134 0.000 0.686 136 V HN 0.334 nan 8.190 nan 0.000 0.468 137 A N -0.237 122.581 122.820 -0.003 0.000 2.067 137 A HA -0.140 4.180 4.320 0.000 0.000 0.219 137 A C 2.169 179.740 177.584 -0.020 0.000 1.158 137 A CA 1.528 53.546 52.037 -0.033 0.000 0.661 137 A CB -0.499 18.464 19.000 -0.063 0.000 0.801 137 A HN 0.668 nan 8.150 nan 0.000 0.452 138 Q N -1.139 118.658 119.800 -0.005 0.000 2.403 138 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 138 Q C 0.279 176.273 176.000 -0.010 0.000 0.932 138 Q CA 0.195 55.994 55.803 -0.006 0.000 0.945 138 Q CB 0.178 28.919 28.738 0.004 0.000 1.045 138 Q HN 0.656 nan 8.270 nan 0.000 0.511 139 Q N 1.762 121.557 119.800 -0.008 0.000 2.368 139 Q HA 0.249 4.589 4.340 0.000 0.000 0.256 139 Q C -2.574 173.411 176.000 -0.025 0.000 0.980 139 Q CA -2.402 53.392 55.803 -0.014 0.000 0.887 139 Q CB 1.203 29.941 28.738 -0.000 0.000 1.221 139 Q HN -0.157 nan 8.270 nan 0.000 0.458 140 P HA 0.167 nan 4.420 nan 0.000 0.265 140 P C 0.275 177.548 177.300 -0.045 0.000 1.193 140 P CA 1.047 64.115 63.100 -0.052 0.000 0.765 140 P CB 0.794 32.440 31.700 -0.090 0.000 0.823 141 G N 1.459 110.246 108.800 -0.021 0.000 2.176 141 G HA2 -0.176 3.784 3.960 0.000 0.000 0.232 141 G HA3 -0.176 3.784 3.960 0.000 0.000 0.232 141 G C -0.263 174.646 174.900 0.015 0.000 0.986 141 G CA -0.479 44.622 45.100 0.003 0.000 0.643 141 G HN 0.446 nan 8.290 nan 0.000 0.522 142 L N 0.233 121.460 121.223 0.006 0.000 2.334 142 L HA 0.657 4.997 4.340 0.000 0.000 0.273 142 L C 0.282 177.151 176.870 -0.001 0.000 1.013 142 L CA -0.995 53.851 54.840 0.009 0.000 0.816 142 L CB 1.821 43.887 42.059 0.011 0.000 1.278 142 L HN -0.034 nan 8.230 nan 0.000 0.431 143 K N 1.748 122.148 120.400 -0.000 0.000 2.207 143 K HA 0.686 5.006 4.320 0.000 0.000 0.255 143 K C -1.345 175.239 176.600 -0.028 0.000 0.941 143 K CA -0.748 55.531 56.287 -0.013 0.000 0.825 143 K CB 2.657 35.156 32.500 -0.001 0.000 1.119 143 K HN 0.217 nan 8.250 nan 0.000 0.430 144 V N 2.786 122.664 119.914 -0.060 0.000 2.483 144 V HA 0.325 4.445 4.120 0.000 0.000 0.297 144 V C -0.693 175.322 176.094 -0.132 0.000 1.027 144 V CA -0.941 61.294 62.300 -0.107 0.000 0.855 144 V CB 1.695 33.434 31.823 -0.140 0.000 0.995 144 V HN 0.452 nan 8.190 nan 0.000 0.424 145 V N 6.434 126.262 119.914 -0.142 0.000 2.487 145 V HA 0.578 4.699 4.120 0.000 0.000 0.298 145 V C -0.417 175.487 176.094 -0.316 0.000 1.028 145 V CA -0.357 61.853 62.300 -0.149 0.000 0.860 145 V CB 1.978 33.805 31.823 0.007 0.000 0.991 145 V HN 0.761 nan 8.190 nan 0.000 0.427 146 I N 7.032 127.455 120.570 -0.245 0.000 2.542 146 I HA 0.346 4.516 4.170 0.000 0.000 0.278 146 I C -2.500 173.550 176.117 -0.112 0.000 1.069 146 I CA -1.548 59.628 61.300 -0.207 0.000 1.100 146 I CB 2.230 40.217 38.000 -0.022 0.000 1.204 146 I HN 0.432 nan 8.210 nan 0.000 0.470 147 P HA 0.164 nan 4.420 nan 0.000 0.274 147 P C 0.352 177.661 177.300 0.015 0.000 1.237 147 P CA -0.227 62.839 63.100 -0.058 0.000 0.793 147 P CB 1.644 33.305 31.700 -0.065 0.000 0.977 148 S N -0.966 114.782 115.700 0.080 0.000 2.632 148 S HA 0.167 4.637 4.470 0.000 0.000 0.237 148 S C 0.529 175.258 174.600 0.215 0.000 1.037 148 S CA 0.123 58.384 58.200 0.102 0.000 1.009 148 S CB -0.470 62.781 63.200 0.084 0.000 0.974 148 S HN 0.678 nan 8.310 nan 0.000 0.544 149 T N -1.708 112.983 114.554 0.227 0.000 2.896 149 T HA 0.627 4.977 4.350 0.000 0.000 0.297 149 T C -2.760 172.022 174.700 0.136 0.000 1.108 149 T CA -1.735 60.548 62.100 0.305 0.000 1.004 149 T CB 1.586 70.684 68.868 0.383 0.000 1.159 149 T HN -0.263 nan 8.240 nan 0.000 0.499 150 P HA -0.112 nan 4.420 nan 0.000 0.216 150 P C 1.081 178.460 177.300 0.132 0.000 1.153 150 P CA 0.982 64.082 63.100 0.001 0.000 0.858 150 P CB -0.166 31.461 31.700 -0.122 0.000 0.789 151 Y N 0.831 121.185 120.300 0.090 0.000 2.181 151 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 151 Y C 1.872 177.912 175.900 0.233 0.000 1.146 151 Y CA 1.769 59.974 58.100 0.174 0.000 1.164 151 Y CB -0.749 37.775 38.460 0.106 0.000 0.982 151 Y HN -0.111 nan 8.280 nan 0.000 0.515 152 D N 0.103 120.655 120.400 0.253 0.000 2.097 152 D HA -0.160 4.480 4.640 0.000 0.000 0.197 152 D C 2.321 178.690 176.300 0.114 0.000 0.984 152 D CA 1.429 55.530 54.000 0.168 0.000 0.826 152 D CB -0.652 40.265 40.800 0.195 0.000 0.973 152 D HN 0.478 nan 8.370 nan 0.000 0.460 153 A N 1.268 124.173 122.820 0.142 0.000 1.883 153 A HA -0.254 4.066 4.320 0.000 0.000 0.217 153 A C 2.108 179.782 177.584 0.151 0.000 1.186 153 A CA 2.075 54.253 52.037 0.236 0.000 0.624 153 A CB -0.553 18.575 19.000 0.212 0.000 0.822 153 A HN 0.187 nan 8.150 nan 0.000 0.444 154 K N -0.933 119.465 120.400 -0.004 0.000 2.002 154 K HA -0.109 4.211 4.320 0.000 0.000 0.209 154 K C 2.076 178.462 176.600 -0.358 0.000 1.048 154 K CA 1.546 57.724 56.287 -0.183 0.000 0.930 154 K CB -0.595 31.780 32.500 -0.208 0.000 0.714 154 K HN 0.378 nan 8.250 nan 0.000 0.438 155 G N 1.011 109.571 108.800 -0.401 0.000 2.408 155 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 155 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 155 G C 1.495 176.299 174.900 -0.159 0.000 1.150 155 G CA 0.602 45.450 45.100 -0.420 0.000 0.776 155 G HN 0.216 nan 8.290 nan 0.000 0.542 156 L N -0.451 120.760 121.223 -0.021 0.000 2.109 156 L HA 0.055 4.395 4.340 0.000 0.000 0.207 156 L C 2.628 179.517 176.870 0.031 0.000 1.086 156 L CA 0.204 55.097 54.840 0.087 0.000 0.760 156 L CB -0.295 41.903 42.059 0.232 0.000 0.910 156 L HN 0.193 nan 8.230 nan 0.000 0.437 157 L N 0.145 121.294 121.223 -0.123 0.000 2.056 157 L HA -0.167 4.173 4.340 0.000 0.000 0.207 157 L C 2.271 178.929 176.870 -0.354 0.000 1.078 157 L CA 1.725 56.228 54.840 -0.562 0.000 0.749 157 L CB -0.341 41.246 42.059 -0.787 0.000 0.901 157 L HN 0.091 nan 8.230 nan 0.000 0.433 158 I N -1.353 119.051 120.570 -0.276 0.000 2.226 158 I HA -0.294 3.876 4.170 0.000 0.000 0.245 158 I C 2.410 178.434 176.117 -0.155 0.000 1.100 158 I CA 1.290 62.455 61.300 -0.225 0.000 1.374 158 I CB -0.405 37.441 38.000 -0.256 0.000 1.057 158 I HN 0.174 nan 8.210 nan 0.000 0.413 159 S N 0.555 116.183 115.700 -0.121 0.000 2.368 159 S HA -0.193 4.277 4.470 0.000 0.000 0.225 159 S C 2.259 176.825 174.600 -0.056 0.000 1.030 159 S CA 1.394 59.555 58.200 -0.064 0.000 0.999 159 S CB -0.371 62.814 63.200 -0.025 0.000 0.844 159 S HN 0.547 nan 8.310 nan 0.000 0.459 160 A N 1.420 124.197 122.820 -0.072 0.000 1.865 160 A HA -0.084 4.236 4.320 0.000 0.000 0.217 160 A C 2.071 179.606 177.584 -0.081 0.000 1.191 160 A CA 1.441 53.442 52.037 -0.060 0.000 0.623 160 A CB -0.763 18.189 19.000 -0.079 0.000 0.826 160 A HN 0.500 nan 8.150 nan 0.000 0.444 161 I N -1.020 119.470 120.570 -0.133 0.000 2.315 161 I HA -0.236 3.934 4.170 0.000 0.000 0.248 161 I C 2.698 178.779 176.117 -0.060 0.000 1.117 161 I CA 1.292 62.525 61.300 -0.112 0.000 1.404 161 I CB -0.301 37.607 38.000 -0.153 0.000 1.071 161 I HN 0.255 nan 8.210 nan 0.000 0.419 162 R N 0.270 120.735 120.500 -0.059 0.000 2.148 162 R HA -0.063 4.277 4.340 0.000 0.000 0.223 162 R C 0.823 177.117 176.300 -0.009 0.000 1.088 162 R CA 0.320 56.401 56.100 -0.031 0.000 0.985 162 R CB -0.338 29.939 30.300 -0.038 0.000 0.880 162 R HN 0.313 nan 8.270 nan 0.000 0.451 163 D N 0.936 121.330 120.400 -0.010 0.000 2.488 163 D HA -0.075 4.565 4.640 0.000 0.000 0.238 163 D C 0.110 176.431 176.300 0.035 0.000 1.138 163 D CA 0.445 54.449 54.000 0.007 0.000 0.873 163 D CB 0.598 41.402 40.800 0.006 0.000 1.183 163 D HN 0.006 nan 8.370 nan 0.000 0.458 164 N N 2.733 121.459 118.700 0.044 0.000 2.270 164 N HA 0.050 4.790 4.740 0.000 0.000 0.198 164 N C -0.656 174.958 175.510 0.174 0.000 1.117 164 N CA 0.099 53.214 53.050 0.108 0.000 0.845 164 N CB 0.515 38.992 38.487 -0.017 0.000 0.980 164 N HN 0.476 nan 8.380 nan 0.000 0.486 165 D N -0.104 120.357 120.400 0.103 0.000 2.493 165 D HA 0.348 4.988 4.640 0.000 0.000 0.239 165 D C -2.677 173.666 176.300 0.072 0.000 1.049 165 D CA -1.484 52.578 54.000 0.103 0.000 1.008 165 D CB 2.015 42.859 40.800 0.075 0.000 1.398 165 D HN -0.171 nan 8.370 nan 0.000 0.513 166 P HA 0.085 nan 4.420 nan 0.000 0.267 166 P C -0.642 176.678 177.300 0.034 0.000 1.205 166 P CA -0.057 63.071 63.100 0.047 0.000 0.765 166 P CB 0.629 32.358 31.700 0.048 0.000 0.828 167 V N 5.378 125.308 119.914 0.027 0.000 2.540 167 V HA 0.325 4.445 4.120 0.000 0.000 0.302 167 V C 0.084 176.196 176.094 0.029 0.000 1.035 167 V CA -0.718 61.598 62.300 0.027 0.000 0.873 167 V CB 1.929 33.773 31.823 0.036 0.000 0.992 167 V HN 0.349 nan 8.190 nan 0.000 0.428 168 I N 4.597 125.172 120.570 0.008 0.000 2.325 168 I HA 0.347 4.517 4.170 0.000 0.000 0.291 168 I C -0.497 175.601 176.117 -0.032 0.000 1.019 168 I CA -0.257 61.023 61.300 -0.033 0.000 1.302 168 I CB 0.703 38.649 38.000 -0.090 0.000 1.401 168 I HN 0.554 nan 8.210 nan 0.000 0.485 169 F N 7.694 127.533 119.950 -0.186 0.000 2.325 169 F HA 0.487 5.014 4.527 0.000 0.000 0.369 169 F C -0.611 175.064 175.800 -0.208 0.000 1.095 169 F CA -0.555 57.346 58.000 -0.164 0.000 1.082 169 F CB 0.730 39.662 39.000 -0.113 0.000 1.289 169 F HN 0.236 nan 8.300 nan 0.000 0.462 170 L N 5.726 126.640 121.223 -0.514 0.000 2.264 170 L HA 0.415 4.755 4.340 0.000 0.000 0.289 170 L C -0.466 176.269 176.870 -0.226 0.000 1.044 170 L CA -0.459 54.125 54.840 -0.426 0.000 0.807 170 L CB 1.386 43.020 42.059 -0.708 0.000 1.192 170 L HN 0.502 nan 8.230 nan 0.000 0.425 171 E N 2.475 122.622 120.200 -0.088 0.000 2.092 171 E HA 0.186 4.536 4.350 0.000 0.000 0.271 171 E C -0.690 175.644 176.600 -0.442 0.000 0.919 171 E CA -0.625 55.631 56.400 -0.240 0.000 0.760 171 E CB 1.166 30.754 29.700 -0.187 0.000 1.106 171 E HN 0.374 nan 8.360 nan 0.000 0.408 172 H N 4.587 123.314 119.070 -0.571 0.000 2.955 172 H HA 0.045 4.601 4.556 0.000 0.000 0.290 172 H C 1.010 175.819 175.328 -0.866 0.000 1.047 172 H CA 0.272 55.790 56.048 -0.884 0.000 1.484 172 H CB 0.672 30.032 29.762 -0.671 0.000 1.501 172 H HN 0.662 nan 8.280 nan 0.000 0.521 173 L N 4.117 124.852 121.223 -0.812 0.000 2.081 173 L HA -0.213 4.127 4.340 0.000 0.000 0.212 173 L C 2.653 179.409 176.870 -0.190 0.000 1.080 173 L CA 1.422 55.914 54.840 -0.581 0.000 0.754 173 L CB -0.209 41.610 42.059 -0.400 0.000 0.893 173 L HN 0.515 nan 8.230 nan 0.000 0.433 174 K N 0.383 120.822 120.400 0.065 0.000 2.288 174 K HA -0.071 4.249 4.320 0.000 0.000 0.201 174 K C 1.839 178.438 176.600 -0.002 0.000 1.048 174 K CA 0.774 57.104 56.287 0.072 0.000 0.956 174 K CB 0.166 32.722 32.500 0.093 0.000 0.746 174 K HN 0.346 nan 8.250 nan 0.000 0.461 175 L N -0.150 121.041 121.223 -0.053 0.000 2.529 175 L HA -0.007 4.333 4.340 0.000 0.000 0.223 175 L C 1.595 178.485 176.870 0.034 0.000 1.113 175 L CA -0.065 54.762 54.840 -0.022 0.000 0.861 175 L CB -0.243 41.778 42.059 -0.065 0.000 1.012 175 L HN 0.083 nan 8.230 nan 0.000 0.461 176 Y N 1.283 121.559 120.300 -0.040 0.000 2.102 176 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 176 Y C 2.039 177.916 175.900 -0.039 0.000 1.178 176 Y CA 1.405 59.471 58.100 -0.058 0.000 1.146 176 Y CB -0.119 38.280 38.460 -0.101 0.000 0.968 176 Y HN 0.087 nan 8.280 nan 0.000 0.504 177 R N -0.974 119.625 120.500 0.165 0.000 2.616 177 R HA 0.137 4.477 4.340 0.000 0.000 0.427 177 R C 1.597 177.946 176.300 0.082 0.000 1.030 177 R CA 0.638 56.790 56.100 0.087 0.000 1.133 177 R CB 0.311 30.663 30.300 0.086 0.000 1.444 177 R HN 0.225 nan 8.270 nan 0.000 0.578 178 S N 0.265 116.037 115.700 0.120 0.000 2.436 178 S HA 0.028 4.498 4.470 0.000 0.000 0.228 178 S C 0.455 175.209 174.600 0.257 0.000 1.014 178 S CA 0.213 58.499 58.200 0.142 0.000 0.950 178 S CB -0.181 63.075 63.200 0.092 0.000 0.784 178 S HN 0.281 nan 8.310 nan 0.000 0.504 179 F N -0.504 119.422 119.950 -0.040 0.000 2.693 179 F HA 0.714 5.241 4.527 0.000 0.000 0.309 179 F C -0.911 174.892 175.800 0.006 0.000 1.129 179 F CA -1.797 56.188 58.000 -0.025 0.000 0.948 179 F CB 0.914 39.887 39.000 -0.045 0.000 1.315 179 F HN -0.233 nan 8.300 nan 0.000 0.447 180 R N 1.645 122.111 120.500 -0.057 0.000 2.536 180 R HA 0.606 4.946 4.340 0.000 0.000 0.279 180 R C -1.109 175.141 176.300 -0.083 0.000 1.001 180 R CA -0.925 55.091 56.100 -0.140 0.000 1.027 180 R CB 1.902 32.184 30.300 -0.030 0.000 1.096 180 R HN 0.896 nan 8.270 nan 0.000 0.502 181 Q N 1.295 121.031 119.800 -0.107 0.000 2.377 181 Q HA 0.138 4.478 4.340 0.000 0.000 0.279 181 Q C -1.454 174.558 176.000 0.021 0.000 1.049 181 Q CA -0.806 54.999 55.803 0.004 0.000 0.825 181 Q CB 2.175 30.930 28.738 0.029 0.000 1.401 181 Q HN 0.448 nan 8.270 nan 0.000 0.404 182 E N 1.639 121.862 120.200 0.038 0.000 2.415 182 E HA 0.220 4.570 4.350 0.000 0.000 0.260 182 E C -1.580 175.074 176.600 0.091 0.000 1.016 182 E CA 0.261 56.686 56.400 0.042 0.000 0.924 182 E CB 0.666 30.377 29.700 0.018 0.000 0.961 182 E HN 0.352 nan 8.360 nan 0.000 0.459 183 V N 7.955 127.938 119.914 0.114 0.000 2.444 183 V HA 0.358 4.478 4.120 0.000 0.000 0.294 183 V C -2.193 174.007 176.094 0.177 0.000 1.022 183 V CA -2.189 60.233 62.300 0.204 0.000 0.850 183 V CB 1.715 33.655 31.823 0.195 0.000 0.992 183 V HN 0.748 nan 8.190 nan 0.000 0.426 184 P HA 0.119 nan 4.420 nan 0.000 0.262 184 P C -0.258 177.168 177.300 0.210 0.000 1.182 184 P CA 0.066 63.254 63.100 0.146 0.000 0.761 184 P CB 0.501 32.234 31.700 0.055 0.000 0.795 185 E N 1.725 122.004 120.200 0.131 0.000 2.392 185 E HA 0.459 4.809 4.350 0.000 0.000 0.256 185 E C 1.047 177.719 176.600 0.120 0.000 1.145 185 E CA 0.561 57.026 56.400 0.107 0.000 0.929 185 E CB -0.076 29.665 29.700 0.068 0.000 0.998 185 E HN 0.690 nan 8.360 nan 0.000 0.442 186 G N 0.778 109.627 108.800 0.082 0.000 2.796 186 G HA2 -0.245 3.716 3.960 0.000 0.000 0.226 186 G HA3 -0.245 3.716 3.960 0.000 0.000 0.226 186 G C -0.802 174.142 174.900 0.072 0.000 1.381 186 G CA -0.182 44.960 45.100 0.069 0.000 0.867 186 G HN 0.684 nan 8.290 nan 0.000 0.552 187 E N -0.614 119.612 120.200 0.043 0.000 2.313 187 E HA 0.713 5.063 4.350 0.000 0.000 0.272 187 E C -0.157 176.495 176.600 0.085 0.000 1.038 187 E CA -0.538 55.848 56.400 -0.023 0.000 0.863 187 E CB 1.217 30.895 29.700 -0.037 0.000 1.060 187 E HN 1.509 nan 8.360 nan 0.000 0.402 188 Y N -1.341 118.936 120.300 -0.038 0.000 2.656 188 Y HA 0.598 5.148 4.550 0.000 0.000 0.334 188 Y C -1.130 174.733 175.900 -0.061 0.000 1.179 188 Y CA -1.038 57.041 58.100 -0.035 0.000 1.050 188 Y CB 1.250 39.696 38.460 -0.024 0.000 1.308 188 Y HN 0.684 nan 8.280 nan 0.000 0.456 189 T N -0.058 114.568 114.554 0.120 0.000 2.916 189 T HA 0.837 5.187 4.350 0.000 0.000 0.292 189 T C -1.108 173.670 174.700 0.129 0.000 1.055 189 T CA -0.738 61.376 62.100 0.023 0.000 1.009 189 T CB 1.978 70.845 68.868 -0.002 0.000 1.118 189 T HN 0.748 nan 8.240 nan 0.000 0.497 190 I N 2.048 122.660 120.570 0.069 0.000 2.465 190 I HA 0.426 4.596 4.170 0.000 0.000 0.291 190 I C -2.514 173.639 176.117 0.059 0.000 1.014 190 I CA -2.865 58.492 61.300 0.094 0.000 1.093 190 I CB 2.647 40.712 38.000 0.108 0.000 1.267 190 I HN 0.453 nan 8.210 nan 0.000 0.431 191 P HA 0.223 nan 4.420 nan 0.000 0.271 191 P C -0.541 176.782 177.300 0.039 0.000 1.216 191 P CA -0.019 63.106 63.100 0.041 0.000 0.776 191 P CB 0.499 32.222 31.700 0.039 0.000 0.881 192 I N 1.551 122.139 120.570 0.029 0.000 2.519 192 I HA 0.318 4.488 4.170 0.000 0.000 0.287 192 I C 1.460 177.587 176.117 0.016 0.000 1.047 192 I CA 0.552 61.868 61.300 0.026 0.000 1.381 192 I CB 0.108 38.122 38.000 0.023 0.000 1.417 192 I HN 0.689 nan 8.210 nan 0.000 0.540 193 G N 3.896 112.701 108.800 0.008 0.000 2.132 193 G HA2 -0.261 3.699 3.960 0.000 0.000 0.234 193 G HA3 -0.261 3.699 3.960 0.000 0.000 0.234 193 G C -0.114 174.791 174.900 0.007 0.000 0.989 193 G CA -0.124 44.976 45.100 -0.000 0.000 0.676 193 G HN 0.601 nan 8.290 nan 0.000 0.522 194 K N 0.478 120.889 120.400 0.018 0.000 2.535 194 K HA 0.789 5.109 4.320 0.000 0.000 0.253 194 K C 0.503 177.123 176.600 0.034 0.000 0.953 194 K CA 0.266 56.569 56.287 0.027 0.000 0.863 194 K CB 1.071 33.593 32.500 0.037 0.000 1.111 194 K HN 0.791 nan 8.250 nan 0.000 0.431 195 A N 3.137 125.975 122.820 0.028 0.000 2.280 195 A HA 0.490 4.810 4.320 0.000 0.000 0.268 195 A C -0.541 177.070 177.584 0.045 0.000 1.111 195 A CA 0.027 52.085 52.037 0.035 0.000 0.814 195 A CB 0.173 19.189 19.000 0.027 0.000 1.093 195 A HN 0.908 nan 8.150 nan 0.000 0.498 196 D N -1.086 119.345 120.400 0.051 0.000 2.596 196 D HA 0.311 4.951 4.640 0.000 0.000 0.234 196 D C -1.138 175.184 176.300 0.037 0.000 1.181 196 D CA -0.561 53.468 54.000 0.048 0.000 0.856 196 D CB 0.670 41.509 40.800 0.066 0.000 1.498 196 D HN 0.161 nan 8.370 nan 0.000 0.446 197 I N 2.188 122.774 120.570 0.026 0.000 2.363 197 I HA 0.091 4.262 4.170 0.000 0.000 0.292 197 I C 1.407 177.532 176.117 0.013 0.000 1.075 197 I CA -0.333 60.977 61.300 0.016 0.000 1.333 197 I CB 0.573 38.578 38.000 0.008 0.000 1.415 197 I HN 0.308 nan 8.210 nan 0.000 0.502 198 K N 5.243 125.650 120.400 0.013 0.000 2.314 198 K HA 0.110 4.430 4.320 0.000 0.000 0.198 198 K C 0.770 177.365 176.600 -0.008 0.000 1.045 198 K CA 0.452 56.743 56.287 0.007 0.000 0.988 198 K CB 0.502 33.009 32.500 0.010 0.000 0.783 198 K HN 0.492 nan 8.250 nan 0.000 0.484 199 R N 1.147 121.641 120.500 -0.010 0.000 2.508 199 R HA 0.117 4.457 4.340 0.000 0.000 0.283 199 R C -1.348 174.945 176.300 -0.012 0.000 1.120 199 R CA -0.225 55.865 56.100 -0.016 0.000 0.958 199 R CB 1.473 31.758 30.300 -0.025 0.000 1.215 199 R HN -0.046 nan 8.270 nan 0.000 0.427 200 E N 2.113 122.306 120.200 -0.012 0.000 2.360 200 E HA 0.394 4.744 4.350 0.000 0.000 0.269 200 E C -0.604 175.990 176.600 -0.010 0.000 1.022 200 E CA 0.190 56.585 56.400 -0.009 0.000 0.887 200 E CB 1.054 30.748 29.700 -0.009 0.000 0.990 200 E HN 0.764 nan 8.360 nan 0.000 0.426 201 G N 2.162 110.957 108.800 -0.007 0.000 2.645 201 G HA2 0.275 4.235 3.960 0.000 0.000 0.292 201 G HA3 0.275 4.235 3.960 0.000 0.000 0.292 201 G C -0.575 174.322 174.900 -0.005 0.000 1.415 201 G CA -0.413 44.683 45.100 -0.007 0.000 0.785 201 G HN 0.549 nan 8.290 nan 0.000 0.483 202 K N -1.785 118.612 120.400 -0.004 0.000 2.562 202 K HA 0.292 4.612 4.320 0.000 0.000 0.218 202 K C -0.165 176.434 176.600 -0.002 0.000 1.374 202 K CA -0.040 56.245 56.287 -0.003 0.000 0.996 202 K CB 0.981 33.479 32.500 -0.002 0.000 1.127 202 K HN 0.219 nan 8.250 nan 0.000 0.603 203 D N 0.978 121.377 120.400 -0.002 0.000 2.379 203 D HA 0.245 4.885 4.640 0.000 0.000 0.218 203 D C 0.245 176.545 176.300 -0.001 0.000 1.006 203 D CA 0.422 54.422 54.000 0.000 0.000 0.893 203 D CB 1.247 42.048 40.800 0.002 0.000 1.019 203 D HN 0.228 nan 8.370 nan 0.000 0.503 204 I N 0.183 120.751 120.570 -0.003 0.000 2.775 204 I HA 0.160 4.330 4.170 0.000 0.000 0.295 204 I C -1.392 174.721 176.117 -0.007 0.000 1.287 204 I CA -0.332 60.965 61.300 -0.006 0.000 1.029 204 I CB 2.402 40.398 38.000 -0.006 0.000 1.282 204 I HN -0.320 nan 8.210 nan 0.000 0.426 205 T N 7.647 122.196 114.554 -0.009 0.000 2.744 205 T HA 0.542 4.892 4.350 0.000 0.000 0.291 205 T C -0.182 174.514 174.700 -0.006 0.000 0.957 205 T CA -0.131 61.965 62.100 -0.006 0.000 1.002 205 T CB 0.447 69.312 68.868 -0.006 0.000 0.919 205 T HN 0.268 nan 8.240 nan 0.000 0.468 206 I N 4.733 125.301 120.570 -0.003 0.000 2.359 206 I HA 0.391 4.561 4.170 0.000 0.000 0.284 206 I C -0.300 175.822 176.117 0.009 0.000 1.018 206 I CA -0.667 60.632 61.300 -0.002 0.000 1.173 206 I CB 0.983 38.978 38.000 -0.008 0.000 1.326 206 I HN 0.461 nan 8.210 nan 0.000 0.462 207 I N 5.945 126.526 120.570 0.018 0.000 2.331 207 I HA 0.643 4.813 4.170 0.000 0.000 0.292 207 I C 0.365 176.520 176.117 0.064 0.000 0.998 207 I CA 0.122 61.447 61.300 0.042 0.000 1.267 207 I CB 1.393 39.419 38.000 0.044 0.000 1.386 207 I HN 0.666 nan 8.210 nan 0.000 0.476 208 A N 5.935 128.808 122.820 0.088 0.000 2.593 208 A HA 0.925 5.245 4.320 0.000 0.000 0.290 208 A C -1.658 176.043 177.584 0.194 0.000 1.126 208 A CA -0.495 51.591 52.037 0.081 0.000 0.695 208 A CB 1.707 20.709 19.000 0.003 0.000 1.290 208 A HN 0.692 nan 8.150 nan 0.000 0.414 209 Y N -2.373 117.942 120.300 0.024 0.000 2.624 209 Y HA 0.696 5.246 4.550 0.000 0.000 0.334 209 Y C 0.557 176.493 175.900 0.060 0.000 1.155 209 Y CA -0.604 57.515 58.100 0.033 0.000 1.046 209 Y CB 0.312 38.786 38.460 0.023 0.000 1.316 209 Y HN 2.455 nan 8.280 nan 0.000 0.457 210 G N 1.110 110.012 108.800 0.170 0.000 2.574 210 G HA2 -0.124 3.836 3.960 0.000 0.000 0.286 210 G HA3 -0.124 3.836 3.960 0.000 0.000 0.286 210 G C 0.995 175.827 174.900 -0.113 0.000 1.212 210 G CA 1.117 46.278 45.100 0.102 0.000 0.979 210 G HN 1.920 nan 8.290 nan 0.000 0.557 211 A N -1.299 121.311 122.820 -0.350 0.000 2.121 211 A HA 0.239 4.559 4.320 0.000 0.000 0.218 211 A C 2.400 179.876 177.584 -0.180 0.000 1.154 211 A CA 2.422 54.191 52.037 -0.447 0.000 0.679 211 A CB -0.328 18.128 19.000 -0.907 0.000 0.795 211 A HN 0.602 nan 8.150 nan 0.000 0.458 212 M N -0.445 119.063 119.600 -0.153 0.000 2.476 212 M HA -0.028 4.452 4.480 0.000 0.000 0.262 212 M C 1.930 178.188 176.300 -0.070 0.000 1.079 212 M CA 0.763 55.997 55.300 -0.109 0.000 1.104 212 M CB -1.062 31.436 32.600 -0.169 0.000 1.409 212 M HN 0.250 nan 8.290 nan 0.000 0.467 213 V N -0.439 119.444 119.914 -0.051 0.000 2.295 213 V HA -0.291 3.829 4.120 0.000 0.000 0.246 213 V C 2.403 178.477 176.094 -0.033 0.000 1.049 213 V CA 2.266 64.553 62.300 -0.022 0.000 1.024 213 V CB -1.131 30.698 31.823 0.010 0.000 0.648 213 V HN 0.452 nan 8.190 nan 0.000 0.447 214 H N 0.537 119.527 119.070 -0.133 0.000 2.352 214 H HA -0.153 4.403 4.556 0.000 0.000 0.299 214 H C 2.260 177.515 175.328 -0.121 0.000 1.097 214 H CA 1.979 57.925 56.048 -0.169 0.000 1.311 214 H CB 0.024 29.651 29.762 -0.227 0.000 1.377 214 H HN 0.319 nan 8.280 nan 0.000 0.504 215 E N 0.112 120.239 120.200 -0.122 0.000 2.110 215 E HA -0.124 4.226 4.350 0.000 0.000 0.193 215 E C 2.489 179.042 176.600 -0.077 0.000 0.988 215 E CA 1.195 57.541 56.400 -0.090 0.000 0.804 215 E CB -0.347 29.368 29.700 0.025 0.000 0.745 215 E HN 0.461 nan 8.360 nan 0.000 0.458 216 S N 0.763 116.418 115.700 -0.075 0.000 2.387 216 S HA -0.017 4.453 4.470 0.000 0.000 0.226 216 S C 2.127 176.679 174.600 -0.080 0.000 1.026 216 S CA 0.510 58.678 58.200 -0.053 0.000 0.972 216 S CB -0.124 63.054 63.200 -0.038 0.000 0.814 216 S HN 0.170 nan 8.310 nan 0.000 0.477 217 L N 1.134 122.278 121.223 -0.131 0.000 2.046 217 L HA -0.113 4.227 4.340 0.000 0.000 0.208 217 L C 2.508 179.257 176.870 -0.202 0.000 1.077 217 L CA 1.227 55.976 54.840 -0.152 0.000 0.747 217 L CB -0.392 41.568 42.059 -0.165 0.000 0.896 217 L HN 0.242 nan 8.230 nan 0.000 0.432 218 K N 0.259 120.466 120.400 -0.322 0.000 2.032 218 K HA -0.199 4.121 4.320 0.000 0.000 0.209 218 K C 2.160 178.673 176.600 -0.145 0.000 1.048 218 K CA 1.497 57.568 56.287 -0.360 0.000 0.927 218 K CB -0.174 31.955 32.500 -0.618 0.000 0.712 218 K HN 0.261 nan 8.250 nan 0.000 0.441 219 A N 0.847 123.667 122.820 -0.000 0.000 1.908 219 A HA -0.159 4.161 4.320 0.000 0.000 0.218 219 A C 2.338 179.932 177.584 0.017 0.000 1.181 219 A CA 2.076 54.166 52.037 0.090 0.000 0.627 219 A CB -1.023 18.025 19.000 0.080 0.000 0.818 219 A HN 0.488 nan 8.150 nan 0.000 0.445 220 A N -0.204 122.601 122.820 -0.025 0.000 1.908 220 A HA 0.116 4.436 4.320 0.000 0.000 0.218 220 A C 2.504 180.069 177.584 -0.032 0.000 1.181 220 A CA 2.234 54.254 52.037 -0.028 0.000 0.627 220 A CB -1.013 17.964 19.000 -0.039 0.000 0.818 220 A HN 1.113 nan 8.150 nan 0.000 0.445 221 A N -0.652 122.135 122.820 -0.056 0.000 1.933 221 A HA -0.126 4.194 4.320 0.000 0.000 0.218 221 A C 1.954 179.519 177.584 -0.032 0.000 1.175 221 A CA 1.731 53.735 52.037 -0.056 0.000 0.628 221 A CB -0.380 18.566 19.000 -0.090 0.000 0.814 221 A HN 0.428 nan 8.150 nan 0.000 0.444 222 E N 0.144 120.336 120.200 -0.014 0.000 2.072 222 E HA -0.110 4.240 4.350 0.000 0.000 0.191 222 E C 2.056 178.667 176.600 0.018 0.000 0.985 222 E CA 0.875 57.288 56.400 0.022 0.000 0.801 222 E CB -0.476 29.278 29.700 0.090 0.000 0.750 222 E HN 0.677 nan 8.360 nan 0.000 0.452 223 L N 0.687 121.918 121.223 0.014 0.000 2.046 223 L HA -0.189 4.151 4.340 0.000 0.000 0.208 223 L C 2.520 179.390 176.870 0.001 0.000 1.077 223 L CA 1.226 56.071 54.840 0.008 0.000 0.747 223 L CB -0.345 41.717 42.059 0.005 0.000 0.896 223 L HN 0.081 nan 8.230 nan 0.000 0.432 224 E N 0.898 121.094 120.200 -0.006 0.000 2.160 224 E HA -0.233 4.117 4.350 0.000 0.000 0.195 224 E C 1.995 178.591 176.600 -0.006 0.000 0.991 224 E CA 1.406 57.801 56.400 -0.008 0.000 0.810 224 E CB -0.037 29.654 29.700 -0.015 0.000 0.742 224 E HN 0.251 nan 8.360 nan 0.000 0.466 225 K N -0.047 120.350 120.400 -0.005 0.000 2.211 225 K HA -0.138 4.182 4.320 0.000 0.000 0.204 225 K C 1.172 177.771 176.600 -0.000 0.000 1.047 225 K CA 1.454 57.739 56.287 -0.003 0.000 0.935 225 K CB -0.020 32.480 32.500 -0.000 0.000 0.728 225 K HN 0.261 nan 8.250 nan 0.000 0.452 226 E N -0.608 119.592 120.200 0.001 0.000 2.465 226 E HA 0.091 4.441 4.350 0.000 0.000 0.195 226 E C 0.369 176.969 176.600 0.001 0.000 1.028 226 E CA 0.056 56.458 56.400 0.002 0.000 0.899 226 E CB 0.845 30.547 29.700 0.004 0.000 1.032 226 E HN 0.378 nan 8.360 nan 0.000 0.468 227 G N 1.964 110.763 108.800 -0.001 0.000 2.198 227 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 227 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 227 G C 0.112 175.011 174.900 -0.001 0.000 1.025 227 G CA 0.096 45.195 45.100 -0.002 0.000 0.769 227 G HN 0.289 nan 8.290 nan 0.000 0.507 228 I N 1.171 121.741 120.570 -0.000 0.000 2.312 228 I HA 0.413 4.583 4.170 0.000 0.000 0.290 228 I C 0.584 176.700 176.117 -0.003 0.000 1.008 228 I CA -0.414 60.886 61.300 0.000 0.000 1.226 228 I CB 1.891 39.893 38.000 0.002 0.000 1.371 228 I HN 0.131 nan 8.210 nan 0.000 0.468 229 S N 6.130 121.828 115.700 -0.003 0.000 2.423 229 S HA 0.672 5.142 4.470 0.000 0.000 0.317 229 S C -0.168 174.429 174.600 -0.006 0.000 1.065 229 S CA -0.573 57.624 58.200 -0.006 0.000 1.111 229 S CB 0.439 63.636 63.200 -0.005 0.000 0.968 229 S HN 0.655 nan 8.310 nan 0.000 0.474 230 A N 4.193 127.008 122.820 -0.009 0.000 2.290 230 A HA 0.532 4.852 4.320 0.000 0.000 0.310 230 A C -0.051 177.527 177.584 -0.011 0.000 1.202 230 A CA -0.690 51.342 52.037 -0.009 0.000 0.837 230 A CB 0.481 19.475 19.000 -0.011 0.000 1.139 230 A HN 0.868 nan 8.150 nan 0.000 0.509 231 E N 2.386 122.582 120.200 -0.008 0.000 2.130 231 E HA 0.431 4.781 4.350 0.000 0.000 0.284 231 E C -1.147 175.450 176.600 -0.005 0.000 1.018 231 E CA -0.325 56.071 56.400 -0.007 0.000 0.817 231 E CB 0.813 30.511 29.700 -0.004 0.000 1.078 231 E HN 0.382 nan 8.360 nan 0.000 0.396 232 V N 5.832 125.742 119.914 -0.007 0.000 2.364 232 V HA 0.177 4.297 4.120 0.000 0.000 0.272 232 V C -0.267 175.831 176.094 0.007 0.000 1.036 232 V CA -0.663 61.635 62.300 -0.004 0.000 0.880 232 V CB 1.357 33.171 31.823 -0.015 0.000 0.991 232 V HN 0.491 nan 8.190 nan 0.000 0.460 233 V N 4.267 124.190 119.914 0.016 0.000 2.347 233 V HA 0.317 4.437 4.120 0.000 0.000 0.280 233 V C -0.095 176.024 176.094 0.043 0.000 1.021 233 V CA -0.596 61.720 62.300 0.026 0.000 0.847 233 V CB 1.656 33.494 31.823 0.024 0.000 0.990 233 V HN 0.876 nan 8.190 nan 0.000 0.444 234 D N 4.284 124.713 120.400 0.050 0.000 2.347 234 D HA 0.273 4.913 4.640 0.000 0.000 0.235 234 D C 1.004 177.348 176.300 0.073 0.000 1.149 234 D CA -0.166 53.877 54.000 0.072 0.000 0.850 234 D CB 1.371 42.214 40.800 0.072 0.000 1.061 234 D HN 0.400 nan 8.370 nan 0.000 0.487 235 L N 3.942 125.218 121.223 0.088 0.000 2.079 235 L HA -0.211 4.129 4.340 0.000 0.000 0.210 235 L C 2.104 178.990 176.870 0.026 0.000 1.081 235 L CA 0.822 55.688 54.840 0.044 0.000 0.752 235 L CB -0.265 41.802 42.059 0.013 0.000 0.896 235 L HN 0.588 nan 8.230 nan 0.000 0.433 236 R N -2.190 118.338 120.500 0.047 0.000 1.396 236 R HA -0.208 4.132 4.340 0.000 0.000 0.053 236 R C 0.470 176.757 176.300 -0.022 0.000 0.951 236 R CA 2.066 58.184 56.100 0.031 0.000 1.960 236 R CB -1.903 28.428 30.300 0.052 0.000 0.309 236 R HN 0.310 nan 8.270 nan 0.000 0.719 237 T N 0.965 115.497 114.554 -0.036 0.000 2.771 237 T HA 0.408 4.758 4.350 0.000 0.000 0.281 237 T C 1.121 175.746 174.700 -0.125 0.000 0.982 237 T CA 0.063 62.120 62.100 -0.072 0.000 0.978 237 T CB 2.273 71.119 68.868 -0.037 0.000 0.930 237 T HN 0.303 nan 8.240 nan 0.000 0.447 238 V N 0.610 120.406 119.914 -0.197 0.000 3.590 238 V HA 0.395 4.515 4.120 0.000 0.000 0.265 238 V C 0.253 176.243 176.094 -0.174 0.000 1.239 238 V CA 0.292 62.431 62.300 -0.269 0.000 1.117 238 V CB -0.073 31.450 31.823 -0.500 0.000 0.818 238 V HN 0.650 nan 8.190 nan 0.000 0.451 239 Q N 1.841 121.567 119.800 -0.124 0.000 2.406 239 Q HA 0.515 4.855 4.340 0.000 0.000 0.244 239 Q C -3.192 172.775 176.000 -0.054 0.000 0.884 239 Q CA -1.666 54.088 55.803 -0.081 0.000 0.813 239 Q CB 2.799 31.492 28.738 -0.075 0.000 1.368 239 Q HN 0.317 nan 8.270 nan 0.000 0.439 240 P HA 0.218 nan 4.420 nan 0.000 0.279 240 P C -0.451 176.823 177.300 -0.043 0.000 1.252 240 P CA -0.397 62.680 63.100 -0.037 0.000 0.811 240 P CB 1.109 32.796 31.700 -0.021 0.000 1.035 241 L N 1.599 122.796 121.223 -0.043 0.000 2.426 241 L HA 0.104 4.444 4.340 0.000 0.000 0.271 241 L C 1.186 178.043 176.870 -0.022 0.000 1.169 241 L CA -0.004 54.812 54.840 -0.040 0.000 0.836 241 L CB -0.088 41.948 42.059 -0.037 0.000 1.112 241 L HN 0.361 nan 8.230 nan 0.000 0.465 242 D N 3.287 123.677 120.400 -0.015 0.000 2.545 242 D HA 0.033 4.673 4.640 0.000 0.000 0.227 242 D C 1.254 177.552 176.300 -0.003 0.000 1.150 242 D CA -0.181 53.817 54.000 -0.004 0.000 1.046 242 D CB 0.405 41.208 40.800 0.004 0.000 1.098 242 D HN 0.272 nan 8.370 nan 0.000 0.502 243 I N 1.814 122.381 120.570 -0.005 0.000 2.151 243 I HA -0.261 3.909 4.170 0.000 0.000 0.243 243 I C 1.979 178.095 176.117 -0.001 0.000 1.080 243 I CA 1.172 62.470 61.300 -0.004 0.000 1.339 243 I CB -0.662 37.335 38.000 -0.005 0.000 1.039 243 I HN 0.444 nan 8.210 nan 0.000 0.409 244 E N 0.185 120.385 120.200 0.001 0.000 2.085 244 E HA -0.189 4.161 4.350 0.000 0.000 0.194 244 E C 2.113 178.715 176.600 0.004 0.000 0.994 244 E CA 1.944 58.345 56.400 0.003 0.000 0.801 244 E CB -0.177 29.525 29.700 0.004 0.000 0.743 244 E HN 0.477 nan 8.360 nan 0.000 0.453 245 T N 1.246 115.804 114.554 0.006 0.000 2.777 245 T HA -0.081 4.269 4.350 0.000 0.000 0.266 245 T C 2.008 176.712 174.700 0.006 0.000 1.040 245 T CA 0.768 62.873 62.100 0.008 0.000 1.141 245 T CB -0.141 68.734 68.868 0.013 0.000 0.868 245 T HN 0.080 nan 8.240 nan 0.000 0.444 246 I N 0.920 121.493 120.570 0.005 0.000 2.142 246 I HA -0.150 4.020 4.170 0.000 0.000 0.240 246 I C 2.209 178.326 176.117 0.001 0.000 1.078 246 I CA 1.004 62.307 61.300 0.004 0.000 1.343 246 I CB -0.373 37.628 38.000 0.002 0.000 1.046 246 I HN 0.157 nan 8.210 nan 0.000 0.405 247 I N 1.063 121.633 120.570 -0.001 0.000 2.226 247 I HA -0.195 3.975 4.170 0.000 0.000 0.245 247 I C 2.718 178.834 176.117 -0.002 0.000 1.100 247 I CA 1.776 63.075 61.300 -0.003 0.000 1.374 247 I CB -2.139 35.859 38.000 -0.003 0.000 1.057 247 I HN 0.272 nan 8.210 nan 0.000 0.413 248 G N -0.260 108.541 108.800 0.000 0.000 2.440 248 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 248 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 248 G C 1.905 176.805 174.900 0.000 0.000 1.154 248 G CA 1.244 46.344 45.100 0.001 0.000 0.767 248 G HN 0.427 nan 8.290 nan 0.000 0.552 249 S N -0.614 115.086 115.700 0.001 0.000 2.357 249 S HA -0.062 4.408 4.470 0.000 0.000 0.221 249 S C 2.511 177.110 174.600 -0.003 0.000 1.031 249 S CA 1.327 59.527 58.200 0.000 0.000 0.982 249 S CB -0.240 62.961 63.200 0.002 0.000 0.853 249 S HN 0.119 nan 8.310 nan 0.000 0.458 250 V N 1.761 121.673 119.914 -0.004 0.000 2.515 250 V HA -0.093 4.027 4.120 0.000 0.000 0.250 250 V C 2.348 178.437 176.094 -0.008 0.000 1.058 250 V CA 1.810 64.106 62.300 -0.008 0.000 1.064 250 V CB -0.703 31.113 31.823 -0.011 0.000 0.675 250 V HN 0.509 nan 8.190 nan 0.000 0.461 251 E N -0.119 120.078 120.200 -0.005 0.000 2.150 251 E HA -0.229 4.121 4.350 0.000 0.000 0.193 251 E C 2.252 178.851 176.600 -0.003 0.000 0.985 251 E CA 1.063 57.460 56.400 -0.004 0.000 0.814 251 E CB -0.061 29.637 29.700 -0.003 0.000 0.752 251 E HN 0.522 nan 8.360 nan 0.000 0.466 252 K N 0.303 120.702 120.400 -0.002 0.000 2.001 252 K HA -0.120 4.200 4.320 0.000 0.000 0.208 252 K C 2.279 178.878 176.600 -0.002 0.000 1.048 252 K CA 1.838 58.124 56.287 -0.001 0.000 0.932 252 K CB 0.013 32.512 32.500 -0.001 0.000 0.715 252 K HN 0.165 nan 8.250 nan 0.000 0.437 253 T N -3.683 110.869 114.554 -0.003 0.000 3.035 253 T HA 0.153 4.503 4.350 0.000 0.000 0.259 253 T C 1.523 176.221 174.700 -0.004 0.000 1.078 253 T CA 0.807 62.905 62.100 -0.003 0.000 1.132 253 T CB 0.120 68.985 68.868 -0.005 0.000 0.900 253 T HN 0.427 nan 8.240 nan 0.000 0.480 254 G N 1.658 110.454 108.800 -0.006 0.000 2.212 254 G HA2 -0.268 3.692 3.960 0.000 0.000 0.266 254 G HA3 -0.268 3.692 3.960 0.000 0.000 0.266 254 G C 0.188 175.078 174.900 -0.016 0.000 0.978 254 G CA 0.293 45.388 45.100 -0.008 0.000 0.632 254 G HN 0.767 nan 8.290 nan 0.000 0.537 255 R N -0.357 120.132 120.500 -0.018 0.000 2.725 255 R HA 0.782 5.122 4.340 0.000 0.000 0.277 255 R C -0.507 175.776 176.300 -0.028 0.000 0.987 255 R CA -0.053 56.030 56.100 -0.028 0.000 0.901 255 R CB 2.220 32.509 30.300 -0.018 0.000 1.207 255 R HN 0.933 nan 8.270 nan 0.000 0.463 256 A N 2.514 125.310 122.820 -0.040 0.000 2.574 256 A HA 0.723 5.043 4.320 0.000 0.000 0.297 256 A C -1.139 176.424 177.584 -0.036 0.000 1.062 256 A CA -0.784 51.234 52.037 -0.031 0.000 0.686 256 A CB 1.220 20.204 19.000 -0.026 0.000 1.285 256 A HN 0.738 nan 8.150 nan 0.000 0.403 257 I N -1.141 119.415 120.570 -0.024 0.000 2.828 257 I HA 0.883 5.053 4.170 0.000 0.000 0.302 257 I C -1.078 175.034 176.117 -0.008 0.000 1.101 257 I CA -1.328 59.958 61.300 -0.023 0.000 1.031 257 I CB 2.266 40.251 38.000 -0.024 0.000 1.231 257 I HN 0.263 nan 8.210 nan 0.000 0.427 258 V N 4.391 124.303 119.914 -0.003 0.000 2.448 258 V HA 0.512 4.632 4.120 0.000 0.000 0.295 258 V C -0.106 175.994 176.094 0.009 0.000 1.025 258 V CA -0.664 61.648 62.300 0.020 0.000 0.859 258 V CB 1.597 33.443 31.823 0.038 0.000 0.988 258 V HN 0.563 nan 8.190 nan 0.000 0.431 259 V N 5.674 125.591 119.914 0.004 0.000 2.417 259 V HA 0.646 4.766 4.120 0.000 0.000 0.291 259 V C -0.230 175.805 176.094 -0.098 0.000 1.024 259 V CA -0.460 61.815 62.300 -0.042 0.000 0.861 259 V CB 1.424 33.216 31.823 -0.051 0.000 0.985 259 V HN 1.066 nan 8.190 nan 0.000 0.436 260 Q N 2.044 121.775 119.800 -0.116 0.000 2.416 260 Q HA 0.532 4.872 4.340 0.000 0.000 0.281 260 Q C 0.210 176.136 176.000 -0.124 0.000 1.067 260 Q CA -0.757 54.920 55.803 -0.211 0.000 0.809 260 Q CB 2.534 31.245 28.738 -0.045 0.000 1.418 260 Q HN 0.584 nan 8.270 nan 0.000 0.411 261 E N 1.170 121.311 120.200 -0.098 0.000 2.216 261 E HA 0.056 4.406 4.350 0.000 0.000 0.192 261 E C 0.165 176.834 176.600 0.115 0.000 0.988 261 E CA 0.714 57.142 56.400 0.046 0.000 0.834 261 E CB 0.170 29.971 29.700 0.170 0.000 0.772 261 E HN 0.669 nan 8.360 nan 0.000 0.479 262 A N 0.990 123.891 122.820 0.135 0.000 2.406 262 A HA 0.087 4.407 4.320 0.000 0.000 0.243 262 A C -0.160 177.480 177.584 0.092 0.000 1.082 262 A CA -0.378 51.775 52.037 0.193 0.000 0.786 262 A CB 0.271 19.392 19.000 0.202 0.000 1.029 262 A HN 0.183 nan 8.150 nan 0.000 0.495 263 Q N -0.196 119.695 119.800 0.151 0.000 2.369 263 Q HA 0.074 4.414 4.340 0.000 0.000 0.295 263 Q C 1.391 177.414 176.000 0.039 0.000 1.075 263 Q CA 0.745 56.591 55.803 0.072 0.000 0.941 263 Q CB 0.250 29.093 28.738 0.175 0.000 1.260 263 Q HN 0.747 nan 8.270 nan 0.000 0.417 264 R N 1.672 122.166 120.500 -0.010 0.000 2.119 264 R HA -0.286 4.054 4.340 0.000 0.000 0.246 264 R C 1.709 178.026 176.300 0.028 0.000 1.146 264 R CA 2.242 58.340 56.100 -0.003 0.000 0.962 264 R CB 0.022 30.307 30.300 -0.025 0.000 0.863 264 R HN 0.852 nan 8.270 nan 0.000 0.442 265 Q N -0.944 118.882 119.800 0.044 0.000 2.472 265 Q HA 0.125 4.465 4.340 0.000 0.000 0.208 265 Q C 0.339 176.378 176.000 0.065 0.000 0.958 265 Q CA 0.625 56.458 55.803 0.050 0.000 0.932 265 Q CB 0.368 29.138 28.738 0.054 0.000 1.007 265 Q HN 0.313 nan 8.270 nan 0.000 0.508 266 A N 0.409 123.278 122.820 0.083 0.000 3.200 266 A HA 0.786 5.106 4.320 0.000 0.000 0.208 266 A C 0.662 178.307 177.584 0.103 0.000 1.360 266 A CA 0.041 52.138 52.037 0.099 0.000 0.892 266 A CB 0.057 19.138 19.000 0.134 0.000 1.600 266 A HN 0.551 nan 8.150 nan 0.000 0.501 267 G N -1.481 107.395 108.800 0.126 0.000 2.598 267 G HA2 0.012 3.972 3.960 0.000 0.000 0.244 267 G HA3 0.012 3.972 3.960 0.000 0.000 0.244 267 G C 0.161 175.123 174.900 0.103 0.000 1.302 267 G CA 1.016 46.213 45.100 0.163 0.000 0.903 267 G HN 2.107 nan 8.290 nan 0.000 0.575 268 I N -3.240 117.398 120.570 0.112 0.000 4.147 268 I HA 0.733 4.903 4.170 0.000 0.000 0.329 268 I C 2.084 178.227 176.117 0.044 0.000 1.424 268 I CA 1.172 62.482 61.300 0.017 0.000 1.127 268 I CB 0.278 38.206 38.000 -0.121 0.000 1.128 268 I HN 1.028 nan 8.210 nan 0.000 0.417 269 A N 1.558 124.436 122.820 0.097 0.000 1.930 269 A HA 0.158 4.478 4.320 0.000 0.000 0.217 269 A C 2.541 180.147 177.584 0.037 0.000 1.175 269 A CA 1.687 53.772 52.037 0.080 0.000 0.627 269 A CB -0.791 18.259 19.000 0.082 0.000 0.815 269 A HN 0.556 nan 8.150 nan 0.000 0.443 270 A N 0.640 123.478 122.820 0.029 0.000 1.908 270 A HA -0.238 4.082 4.320 0.000 0.000 0.218 270 A C 1.939 179.527 177.584 0.006 0.000 1.181 270 A CA 1.858 53.904 52.037 0.014 0.000 0.627 270 A CB -0.697 18.312 19.000 0.015 0.000 0.818 270 A HN 0.550 nan 8.150 nan 0.000 0.445 271 N N 0.258 118.960 118.700 0.004 0.000 2.061 271 N HA -0.156 4.584 4.740 0.000 0.000 0.193 271 N C 1.752 177.257 175.510 -0.008 0.000 1.030 271 N CA 1.850 54.896 53.050 -0.007 0.000 0.856 271 N CB -0.741 37.735 38.487 -0.019 0.000 1.023 271 N HN 0.296 nan 8.380 nan 0.000 0.424 272 V N 0.858 120.770 119.914 -0.003 0.000 2.343 272 V HA -0.148 3.972 4.120 0.000 0.000 0.247 272 V C 2.500 178.592 176.094 -0.003 0.000 1.051 272 V CA 1.114 63.413 62.300 -0.002 0.000 1.036 272 V CB -0.572 31.259 31.823 0.013 0.000 0.654 272 V HN 0.061 nan 8.190 nan 0.000 0.451 273 V N 0.404 120.316 119.914 -0.002 0.000 2.343 273 V HA -0.257 3.863 4.120 0.000 0.000 0.247 273 V C 2.742 178.828 176.094 -0.013 0.000 1.051 273 V CA 2.046 64.340 62.300 -0.011 0.000 1.036 273 V CB -1.133 30.683 31.823 -0.013 0.000 0.654 273 V HN 0.557 nan 8.190 nan 0.000 0.451 274 A N -0.491 122.324 122.820 -0.009 0.000 1.902 274 A HA -0.206 4.114 4.320 0.000 0.000 0.217 274 A C 2.193 179.771 177.584 -0.010 0.000 1.181 274 A CA 1.687 53.718 52.037 -0.009 0.000 0.623 274 A CB -0.411 18.584 19.000 -0.007 0.000 0.818 274 A HN 0.517 nan 8.150 nan 0.000 0.443 275 E N -0.187 120.007 120.200 -0.010 0.000 2.150 275 E HA -0.092 4.258 4.350 0.000 0.000 0.193 275 E C 1.959 178.553 176.600 -0.010 0.000 0.985 275 E CA 0.791 57.185 56.400 -0.010 0.000 0.814 275 E CB -0.329 29.365 29.700 -0.011 0.000 0.752 275 E HN 0.740 nan 8.360 nan 0.000 0.466 276 I N 1.483 122.045 120.570 -0.012 0.000 2.202 276 I HA -0.239 3.931 4.170 0.000 0.000 0.242 276 I C 2.115 178.222 176.117 -0.017 0.000 1.091 276 I CA 0.797 62.088 61.300 -0.014 0.000 1.368 276 I CB -0.232 37.758 38.000 -0.017 0.000 1.058 276 I HN 0.059 nan 8.210 nan 0.000 0.410 277 N N 0.478 119.167 118.700 -0.019 0.000 2.188 277 N HA -0.227 4.513 4.740 0.000 0.000 0.184 277 N C 1.778 177.280 175.510 -0.014 0.000 1.018 277 N CA 1.164 54.202 53.050 -0.020 0.000 0.858 277 N CB -0.145 38.328 38.487 -0.023 0.000 0.989 277 N HN 0.439 nan 8.380 nan 0.000 0.426 278 E N 0.952 121.146 120.200 -0.011 0.000 2.118 278 E HA -0.125 4.225 4.350 0.000 0.000 0.195 278 E C 1.447 178.043 176.600 -0.007 0.000 0.992 278 E CA 1.080 57.476 56.400 -0.008 0.000 0.804 278 E CB 0.223 29.919 29.700 -0.007 0.000 0.741 278 E HN 0.274 nan 8.360 nan 0.000 0.458 279 R N -1.682 118.814 120.500 -0.008 0.000 2.344 279 R HA 0.280 4.620 4.340 0.000 0.000 0.209 279 R C 0.737 177.033 176.300 -0.007 0.000 0.886 279 R CA 0.606 56.703 56.100 -0.006 0.000 1.040 279 R CB 1.093 31.390 30.300 -0.006 0.000 1.114 279 R HN 0.009 nan 8.270 nan 0.000 0.547 280 A N 0.192 123.006 122.820 -0.009 0.000 2.622 280 A HA 0.213 4.533 4.320 0.000 0.000 0.283 280 A C 1.026 178.603 177.584 -0.013 0.000 0.998 280 A CA -0.416 51.615 52.037 -0.010 0.000 0.985 280 A CB -0.054 18.940 19.000 -0.011 0.000 1.236 280 A HN 0.211 nan 8.150 nan 0.000 0.559 281 I N -0.306 120.256 120.570 -0.013 0.000 2.423 281 I HA -0.173 3.997 4.170 0.000 0.000 0.254 281 I C 1.428 177.538 176.117 -0.011 0.000 1.151 281 I CA 1.332 62.622 61.300 -0.016 0.000 1.421 281 I CB 0.151 38.143 38.000 -0.014 0.000 1.079 281 I HN 0.422 nan 8.210 nan 0.000 0.431 282 L N -0.490 120.729 121.223 -0.007 0.000 2.599 282 L HA -0.003 4.337 4.340 0.000 0.000 0.230 282 L C 1.915 178.784 176.870 -0.002 0.000 1.141 282 L CA 0.261 55.099 54.840 -0.002 0.000 0.877 282 L CB -0.229 41.829 42.059 -0.000 0.000 1.009 282 L HN 0.105 nan 8.230 nan 0.000 0.447 283 S N -0.457 115.239 115.700 -0.006 0.000 2.535 283 S HA 0.248 4.718 4.470 0.000 0.000 0.214 283 S C 0.735 175.330 174.600 -0.009 0.000 0.980 283 S CA -0.185 58.012 58.200 -0.006 0.000 0.907 283 S CB 0.222 63.418 63.200 -0.007 0.000 0.790 283 S HN 0.168 nan 8.310 nan 0.000 0.510 284 L N 2.400 123.614 121.223 -0.015 0.000 2.290 284 L HA 0.281 4.621 4.340 0.000 0.000 0.284 284 L C 1.043 177.903 176.870 -0.018 0.000 1.078 284 L CA -0.292 54.531 54.840 -0.029 0.000 0.815 284 L CB 0.789 42.818 42.059 -0.051 0.000 1.162 284 L HN 0.099 nan 8.230 nan 0.000 0.435 285 E N 2.566 122.758 120.200 -0.014 0.000 2.474 285 E HA 0.256 4.606 4.350 0.000 0.000 0.194 285 E C 0.102 176.715 176.600 0.022 0.000 1.041 285 E CA 0.110 56.524 56.400 0.023 0.000 0.874 285 E CB 0.964 30.685 29.700 0.035 0.000 0.914 285 E HN 0.637 nan 8.360 nan 0.000 0.498 286 A N 1.815 124.563 122.820 -0.120 0.000 2.608 286 A HA 0.501 4.821 4.320 0.000 0.000 0.292 286 A C -2.826 174.494 177.584 -0.441 0.000 1.066 286 A CA -1.281 50.506 52.037 -0.417 0.000 0.676 286 A CB 1.185 20.011 19.000 -0.290 0.000 1.277 286 A HN -0.174 nan 8.150 nan 0.000 0.413 287 P HA 0.321 nan 4.420 nan 0.000 0.271 287 P C -0.253 176.903 177.300 -0.240 0.000 1.218 287 P CA 0.028 62.904 63.100 -0.373 0.000 0.780 287 P CB 0.708 32.175 31.700 -0.387 0.000 0.901 288 V N 4.342 124.168 119.914 -0.145 0.000 2.421 288 V HA 0.027 4.147 4.120 0.000 0.000 0.271 288 V C 0.905 176.950 176.094 -0.081 0.000 1.031 288 V CA 0.232 62.475 62.300 -0.095 0.000 1.032 288 V CB -0.744 31.042 31.823 -0.061 0.000 1.009 288 V HN 0.351 nan 8.190 nan 0.000 0.477 289 L N 5.891 127.070 121.223 -0.073 0.000 2.360 289 L HA 0.630 4.970 4.340 0.000 0.000 0.271 289 L C 0.373 177.220 176.870 -0.037 0.000 1.057 289 L CA -0.723 54.084 54.840 -0.055 0.000 0.803 289 L CB 1.413 43.441 42.059 -0.052 0.000 1.207 289 L HN 0.526 nan 8.230 nan 0.000 0.445 290 R N 0.790 121.270 120.500 -0.032 0.000 2.514 290 R HA 0.550 4.890 4.340 0.000 0.000 0.301 290 R C -1.203 175.073 176.300 -0.039 0.000 0.962 290 R CA -0.730 55.354 56.100 -0.026 0.000 0.882 290 R CB 2.179 32.469 30.300 -0.017 0.000 1.143 290 R HN 0.280 nan 8.270 nan 0.000 0.452 291 V N 2.621 122.509 119.914 -0.043 0.000 2.383 291 V HA 0.715 4.835 4.120 0.000 0.000 0.275 291 V C -0.082 175.966 176.094 -0.076 0.000 1.036 291 V CA -0.280 61.982 62.300 -0.064 0.000 0.889 291 V CB 1.107 32.891 31.823 -0.064 0.000 0.985 291 V HN 0.973 nan 8.190 nan 0.000 0.459 292 A N 4.151 126.907 122.820 -0.107 0.000 2.610 292 A HA 0.935 5.255 4.320 0.000 0.000 0.291 292 A C -0.330 177.112 177.584 -0.237 0.000 1.086 292 A CA -0.198 51.762 52.037 -0.129 0.000 0.677 292 A CB 1.334 20.287 19.000 -0.078 0.000 1.278 292 A HN 1.282 nan 8.150 nan 0.000 0.414 293 A N 0.869 123.483 122.820 -0.344 0.000 2.313 293 A HA 0.705 5.025 4.320 0.000 0.000 0.261 293 A C -2.479 174.760 177.584 -0.574 0.000 1.090 293 A CA -1.250 50.347 52.037 -0.733 0.000 0.807 293 A CB -0.688 17.519 19.000 -1.320 0.000 1.055 293 A HN 0.512 nan 8.150 nan 0.000 0.492 294 P HA 0.043 nan 4.420 nan 0.000 0.267 294 P C -0.595 176.692 177.300 -0.022 0.000 1.200 294 P CA 0.087 63.022 63.100 -0.275 0.000 0.772 294 P CB 0.333 31.914 31.700 -0.198 0.000 0.855 295 D N 0.766 121.195 120.400 0.049 0.000 2.977 295 D HA 0.018 4.658 4.640 0.000 0.000 0.241 295 D C 0.729 177.136 176.300 0.177 0.000 1.206 295 D CA 0.567 54.635 54.000 0.112 0.000 0.902 295 D CB -0.665 40.175 40.800 0.066 0.000 1.131 295 D HN 0.367 nan 8.370 nan 0.000 0.447 296 T N -3.973 110.764 114.554 0.305 0.000 2.937 296 T HA 0.463 4.813 4.350 0.000 0.000 0.283 296 T C 0.546 175.399 174.700 0.256 0.000 1.012 296 T CA -0.844 61.418 62.100 0.270 0.000 0.997 296 T CB 1.515 70.557 68.868 0.290 0.000 1.136 296 T HN -0.193 nan 8.240 nan 0.000 0.551 297 V N 1.679 121.658 119.914 0.110 0.000 3.032 297 V HA 0.070 4.190 4.120 0.000 0.000 0.307 297 V C 0.436 176.444 176.094 -0.142 0.000 1.097 297 V CA -0.421 61.900 62.300 0.036 0.000 1.191 297 V CB -0.521 31.289 31.823 -0.022 0.000 0.964 297 V HN 0.845 nan 8.190 nan 0.000 0.494 298 Y N 6.303 126.444 120.300 -0.265 0.000 2.987 298 Y HA -0.001 4.549 4.550 0.000 0.000 0.339 298 Y C -1.730 173.703 175.900 -0.779 0.000 1.272 298 Y CA -0.874 56.860 58.100 -0.609 0.000 1.562 298 Y CB 0.228 38.500 38.460 -0.314 0.000 1.253 298 Y HN 0.484 nan 8.280 nan 0.000 0.604 299 P HA 0.014 nan 4.420 nan 0.000 0.271 299 P C -0.838 176.179 177.300 -0.472 0.000 1.216 299 P CA 0.074 62.578 63.100 -0.995 0.000 0.776 299 P CB 0.233 31.283 31.700 -1.083 0.000 0.881 300 F N 0.841 120.622 119.950 -0.283 0.000 2.629 300 F HA 0.009 4.536 4.527 0.000 0.000 0.369 300 F C 2.043 177.713 175.800 -0.217 0.000 1.125 300 F CA 0.590 58.482 58.000 -0.179 0.000 1.330 300 F CB -0.401 38.517 39.000 -0.137 0.000 1.071 300 F HN 0.410 nan 8.300 nan 0.000 0.595 301 A N 2.473 125.251 122.820 -0.069 0.000 1.915 301 A HA -0.274 4.046 4.320 0.000 0.000 0.220 301 A C 2.152 179.439 177.584 -0.495 0.000 1.198 301 A CA 1.789 53.628 52.037 -0.330 0.000 0.647 301 A CB -0.550 18.222 19.000 -0.379 0.000 0.825 301 A HN 0.782 nan 8.150 nan 0.000 0.456 302 Q N -0.905 118.752 119.800 -0.239 0.000 2.226 302 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 302 Q C 2.060 178.051 176.000 -0.016 0.000 0.975 302 Q CA 1.404 57.153 55.803 -0.090 0.000 0.866 302 Q CB -0.615 28.123 28.738 -0.000 0.000 0.915 302 Q HN 0.709 nan 8.270 nan 0.000 0.440 303 A N 0.612 123.413 122.820 -0.031 0.000 2.251 303 A HA -0.030 4.290 4.320 0.000 0.000 0.209 303 A C 1.718 179.316 177.584 0.023 0.000 1.187 303 A CA 0.074 52.115 52.037 0.007 0.000 0.823 303 A CB -0.134 18.866 19.000 -0.000 0.000 0.846 303 A HN 0.271 nan 8.150 nan 0.000 0.486 304 E N 0.535 120.731 120.200 -0.006 0.000 2.097 304 E HA -0.215 4.135 4.350 0.000 0.000 0.196 304 E C 2.297 178.998 176.600 0.167 0.000 1.000 304 E CA 1.739 58.177 56.400 0.064 0.000 0.804 304 E CB -0.151 29.622 29.700 0.122 0.000 0.740 304 E HN 0.806 nan 8.360 nan 0.000 0.454 305 S N 0.648 116.445 115.700 0.160 0.000 2.423 305 S HA -0.108 4.362 4.470 0.000 0.000 0.231 305 S C 2.214 176.882 174.600 0.113 0.000 1.014 305 S CA 1.161 59.446 58.200 0.140 0.000 0.965 305 S CB -0.422 62.854 63.200 0.128 0.000 0.785 305 S HN 0.232 nan 8.310 nan 0.000 0.495 306 V N -3.716 116.271 119.914 0.121 0.000 3.406 306 V HA 0.316 4.436 4.120 0.000 0.000 0.263 306 V C 1.701 177.875 176.094 0.134 0.000 1.172 306 V CA 0.419 62.780 62.300 0.101 0.000 1.140 306 V CB -0.977 30.899 31.823 0.088 0.000 0.784 306 V HN 0.643 nan 8.190 nan 0.000 0.467 307 W N 0.511 121.784 121.300 -0.044 0.000 2.798 307 W HA 0.466 5.126 4.660 0.000 0.000 0.260 307 W C 0.726 177.205 176.519 -0.067 0.000 1.165 307 W CA -0.280 57.022 57.345 -0.071 0.000 1.501 307 W CB 0.388 29.772 29.460 -0.126 0.000 1.023 307 W HN 0.057 nan 8.180 nan 0.000 0.615 308 L N 3.627 124.994 121.223 0.240 0.000 2.455 308 L HA 0.138 4.478 4.340 0.000 0.000 0.272 308 L C -1.772 175.076 176.870 -0.036 0.000 1.174 308 L CA -1.678 53.231 54.840 0.116 0.000 0.869 308 L CB -0.129 42.065 42.059 0.224 0.000 1.130 308 L HN -0.241 nan 8.230 nan 0.000 0.474 309 P HA 0.013 nan 4.420 nan 0.000 0.265 309 P C -1.270 176.010 177.300 -0.034 0.000 1.187 309 P CA 0.011 63.051 63.100 -0.100 0.000 0.766 309 P CB 0.455 32.086 31.700 -0.114 0.000 0.820 310 N N 0.749 119.420 118.700 -0.049 0.000 3.102 310 N HA 0.302 5.042 4.740 0.000 0.000 0.299 310 N C 0.468 175.961 175.510 -0.028 0.000 1.482 310 N CA -0.936 52.117 53.050 0.004 0.000 0.785 310 N CB -0.041 38.455 38.487 0.015 0.000 1.680 310 N HN 0.237 nan 8.380 nan 0.000 0.594 311 F N -0.816 119.099 119.950 -0.059 0.000 2.269 311 F HA 0.226 4.753 4.527 0.000 0.000 0.301 311 F C 1.412 177.176 175.800 -0.060 0.000 1.082 311 F CA 0.836 58.790 58.000 -0.077 0.000 1.360 311 F CB -0.364 38.574 39.000 -0.105 0.000 1.041 311 F HN 0.357 nan 8.300 nan 0.000 0.512 312 K N 0.706 120.544 120.400 -0.935 0.000 2.057 312 K HA -0.127 4.193 4.320 0.000 0.000 0.206 312 K C 1.727 178.148 176.600 -0.299 0.000 1.050 312 K CA 1.501 57.386 56.287 -0.670 0.000 0.935 312 K CB -0.391 31.706 32.500 -0.673 0.000 0.715 312 K HN 0.319 nan 8.250 nan 0.000 0.439 313 D N 0.753 121.013 120.400 -0.233 0.000 2.123 313 D HA -0.148 4.492 4.640 0.000 0.000 0.196 313 D C 2.032 178.270 176.300 -0.103 0.000 0.992 313 D CA 1.168 55.082 54.000 -0.144 0.000 0.833 313 D CB -0.302 40.421 40.800 -0.129 0.000 0.954 313 D HN -0.021 nan 8.370 nan 0.000 0.455 314 V N 1.642 121.505 119.914 -0.085 0.000 2.295 314 V HA -0.227 3.893 4.120 0.000 0.000 0.246 314 V C 2.636 178.708 176.094 -0.037 0.000 1.049 314 V CA 1.143 63.416 62.300 -0.046 0.000 1.024 314 V CB -0.468 31.344 31.823 -0.017 0.000 0.648 314 V HN 0.147 nan 8.190 nan 0.000 0.447 315 I N 0.074 120.620 120.570 -0.040 0.000 2.163 315 I HA -0.306 3.864 4.170 0.000 0.000 0.243 315 I C 2.671 178.766 176.117 -0.037 0.000 1.085 315 I CA 2.206 63.490 61.300 -0.026 0.000 1.347 315 I CB -0.407 37.579 38.000 -0.024 0.000 1.044 315 I HN 0.431 nan 8.210 nan 0.000 0.408 316 E N 0.507 120.670 120.200 -0.061 0.000 2.058 316 E HA -0.236 4.114 4.350 0.000 0.000 0.194 316 E C 2.041 178.621 176.600 -0.033 0.000 0.997 316 E CA 2.102 58.471 56.400 -0.051 0.000 0.801 316 E CB 0.038 29.697 29.700 -0.068 0.000 0.746 316 E HN 0.422 nan 8.360 nan 0.000 0.450 317 T N 0.478 115.010 114.554 -0.038 0.000 2.904 317 T HA 0.005 4.355 4.350 0.000 0.000 0.267 317 T C 1.799 176.489 174.700 -0.017 0.000 1.059 317 T CA 0.858 62.941 62.100 -0.027 0.000 1.137 317 T CB -0.181 68.664 68.868 -0.037 0.000 0.879 317 T HN 0.331 nan 8.240 nan 0.000 0.467 318 A N 2.153 124.962 122.820 -0.017 0.000 1.865 318 A HA -0.182 4.138 4.320 0.000 0.000 0.217 318 A C 2.258 179.843 177.584 0.001 0.000 1.191 318 A CA 1.769 53.801 52.037 -0.009 0.000 0.623 318 A CB -0.499 18.496 19.000 -0.008 0.000 0.826 318 A HN 0.429 nan 8.150 nan 0.000 0.444 319 K N -0.589 119.811 120.400 0.001 0.000 2.147 319 K HA -0.135 4.185 4.320 0.000 0.000 0.205 319 K C 2.185 178.799 176.600 0.023 0.000 1.049 319 K CA 1.490 57.783 56.287 0.009 0.000 0.936 319 K CB -0.124 32.377 32.500 0.001 0.000 0.722 319 K HN 0.503 nan 8.250 nan 0.000 0.446 320 K N 0.773 121.187 120.400 0.024 0.000 2.063 320 K HA -0.157 4.163 4.320 0.000 0.000 0.208 320 K C 1.882 178.536 176.600 0.089 0.000 1.048 320 K CA 1.289 57.607 56.287 0.052 0.000 0.928 320 K CB 0.024 32.547 32.500 0.039 0.000 0.713 320 K HN -0.062 nan 8.250 nan 0.000 0.442 321 V N 1.082 121.026 119.914 0.049 0.000 2.427 321 V HA -0.240 3.880 4.120 0.000 0.000 0.248 321 V C 2.326 178.463 176.094 0.071 0.000 1.051 321 V CA 1.296 63.619 62.300 0.037 0.000 1.048 321 V CB -0.268 31.544 31.823 -0.019 0.000 0.666 321 V HN 0.395 nan 8.190 nan 0.000 0.456 322 M N -0.118 119.514 119.600 0.052 0.000 2.159 322 M HA -0.091 4.389 4.480 0.000 0.000 0.263 322 M C 1.646 177.989 176.300 0.072 0.000 1.063 322 M CA 1.459 56.789 55.300 0.051 0.000 1.110 322 M CB -1.322 31.296 32.600 0.029 0.000 1.374 322 M HN 0.379 nan 8.290 nan 0.000 0.411 323 N N -0.546 118.201 118.700 0.079 0.000 2.322 323 N HA 0.049 4.789 4.740 0.000 0.000 0.194 323 N C 0.353 175.912 175.510 0.082 0.000 1.126 323 N CA -0.123 52.964 53.050 0.061 0.000 0.845 323 N CB 0.307 38.813 38.487 0.033 0.000 0.976 323 N HN 0.181 nan 8.380 nan 0.000 0.475 324 F N 0.000 119.945 119.950 -0.009 0.000 2.286 324 F HA 0.000 4.527 4.527 0.000 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574