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 2a1w_1_I DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVKPGGSLRL ScAASGFTFR NYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGNSLYTSY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYFcARHD DATA SEQUENCE DYYGKSPYFF DVWGAGTTVT ASSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPRDC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.339 176.300 0.065 0.000 2.045 1 D CA 0.000 54.024 54.000 0.039 0.000 0.868 1 D CB 0.000 40.821 40.800 0.034 0.000 0.688 2 V N 2.357 122.316 119.914 0.075 0.000 2.521 2 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 2 V C 0.121 176.280 176.094 0.109 0.000 1.034 2 V CA 0.549 62.924 62.300 0.124 0.000 1.045 2 V CB 1.005 32.839 31.823 0.019 0.000 0.974 2 V HN 0.209 nan 8.190 nan 0.000 0.480 3 K N 5.541 126.033 120.400 0.154 0.000 2.535 3 K HA 0.627 4.947 4.320 -0.000 0.000 0.251 3 K C -1.914 174.747 176.600 0.101 0.000 0.942 3 K CA -0.699 55.646 56.287 0.097 0.000 0.798 3 K CB 1.620 34.151 32.500 0.052 0.000 1.267 3 K HN 0.575 nan 8.250 nan 0.000 0.434 4 L N 4.205 125.475 121.223 0.078 0.000 2.356 4 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 4 L C -1.094 175.795 176.870 0.031 0.000 0.996 4 L CA -1.223 53.642 54.840 0.042 0.000 0.822 4 L CB 2.072 44.154 42.059 0.038 0.000 1.256 4 L HN 0.321 nan 8.230 nan 0.000 0.413 5 V N 2.423 122.334 119.914 -0.006 0.000 2.443 5 V HA 0.321 4.441 4.120 -0.000 0.000 0.293 5 V C -0.325 175.779 176.094 0.017 0.000 1.021 5 V CA -0.730 61.579 62.300 0.014 0.000 0.848 5 V CB 1.848 33.671 31.823 0.001 0.000 0.998 5 V HN 0.673 nan 8.190 nan 0.000 0.424 6 E N 2.566 122.802 120.200 0.060 0.000 2.318 6 E HA 0.785 5.135 4.350 -0.000 0.000 0.265 6 E C 0.014 176.672 176.600 0.095 0.000 1.069 6 E CA -0.178 56.296 56.400 0.123 0.000 0.893 6 E CB 1.550 31.366 29.700 0.194 0.000 1.076 6 E HN 0.893 nan 8.360 nan 0.000 0.414 7 S N -0.833 114.937 115.700 0.116 0.000 2.615 7 S HA 0.659 5.129 4.470 -0.000 0.000 0.268 7 S C 0.393 175.020 174.600 0.046 0.000 1.146 7 S CA -0.424 57.812 58.200 0.059 0.000 0.818 7 S CB 1.317 64.540 63.200 0.037 0.000 1.111 7 S HN 1.021 nan 8.310 nan 0.000 0.465 8 G N -0.392 108.408 108.800 -0.000 0.000 2.184 8 G HA2 0.110 4.070 3.960 -0.000 0.000 0.206 8 G HA3 0.110 4.070 3.960 -0.000 0.000 0.206 8 G C 0.621 175.472 174.900 -0.082 0.000 0.995 8 G CA 0.053 45.130 45.100 -0.038 0.000 0.651 8 G HN 1.661 nan 8.290 nan 0.000 0.511 9 G N 0.051 108.809 108.800 -0.070 0.000 2.442 9 G HA2 0.724 4.684 3.960 -0.000 0.000 0.249 9 G HA3 0.724 4.684 3.960 -0.000 0.000 0.249 9 G C 0.486 175.341 174.900 -0.075 0.000 1.263 9 G CA 0.685 45.731 45.100 -0.089 0.000 0.846 9 G HN 1.505 nan 8.290 nan 0.000 0.555 10 G N -0.001 108.751 108.800 -0.080 0.000 2.490 10 G HA2 0.480 4.440 3.960 -0.000 0.000 0.308 10 G HA3 0.480 4.440 3.960 -0.000 0.000 0.308 10 G C -1.663 173.211 174.900 -0.044 0.000 1.286 10 G CA -0.837 44.226 45.100 -0.061 0.000 0.825 10 G HN 0.949 nan 8.290 nan 0.000 0.479 11 L N 0.790 122.004 121.223 -0.016 0.000 2.290 11 L HA 0.747 5.087 4.340 -0.000 0.000 0.284 11 L C -0.316 176.568 176.870 0.024 0.000 1.078 11 L CA -0.352 54.507 54.840 0.031 0.000 0.815 11 L CB 1.131 43.243 42.059 0.088 0.000 1.162 11 L HN 0.379 nan 8.230 nan 0.000 0.435 12 V N 4.549 124.480 119.914 0.028 0.000 2.876 12 V HA 0.458 4.578 4.120 -0.000 0.000 0.312 12 V C -0.151 175.965 176.094 0.036 0.000 1.085 12 V CA -1.196 61.110 62.300 0.010 0.000 0.945 12 V CB 2.105 33.908 31.823 -0.033 0.000 1.017 12 V HN 0.645 nan 8.190 nan 0.000 0.428 13 K N 2.840 123.255 120.400 0.024 0.000 2.295 13 K HA 0.324 4.643 4.320 -0.000 0.000 0.270 13 K C -2.527 174.086 176.600 0.022 0.000 1.011 13 K CA -1.373 54.929 56.287 0.026 0.000 0.953 13 K CB 0.457 32.965 32.500 0.014 0.000 0.956 13 K HN 0.377 nan 8.250 nan 0.000 0.477 14 P HA -0.086 nan 4.420 nan 0.000 0.262 14 P C 0.536 177.846 177.300 0.017 0.000 1.182 14 P CA 0.931 64.048 63.100 0.028 0.000 0.761 14 P CB 0.507 32.223 31.700 0.026 0.000 0.795 15 G N 1.855 110.666 108.800 0.018 0.000 2.254 15 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.225 15 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.225 15 G C 0.629 175.527 174.900 -0.002 0.000 1.003 15 G CA -0.153 44.952 45.100 0.008 0.000 0.622 15 G HN 0.872 nan 8.290 nan 0.000 0.507 16 G N -0.093 108.702 108.800 -0.008 0.000 2.588 16 G HA2 0.569 4.529 3.960 -0.000 0.000 0.278 16 G HA3 0.569 4.529 3.960 -0.000 0.000 0.278 16 G C 0.053 174.923 174.900 -0.050 0.000 1.307 16 G CA 0.793 45.877 45.100 -0.027 0.000 1.016 16 G HN 0.934 nan 8.290 nan 0.000 0.503 17 S N -1.347 114.310 115.700 -0.073 0.000 2.568 17 S HA 0.711 5.181 4.470 -0.000 0.000 0.302 17 S C -1.086 173.427 174.600 -0.144 0.000 1.082 17 S CA -0.391 57.740 58.200 -0.116 0.000 1.009 17 S CB 1.764 64.902 63.200 -0.103 0.000 1.069 17 S HN 0.537 nan 8.310 nan 0.000 0.500 18 L N 1.602 122.697 121.223 -0.213 0.000 2.506 18 L HA 0.595 4.935 4.340 -0.000 0.000 0.257 18 L C -1.070 175.632 176.870 -0.280 0.000 0.964 18 L CA -0.373 54.330 54.840 -0.228 0.000 0.836 18 L CB 2.042 43.948 42.059 -0.255 0.000 1.384 18 L HN 0.708 nan 8.230 nan 0.000 0.410 19 R N 3.683 124.048 120.500 -0.224 0.000 2.439 19 R HA 0.757 5.097 4.340 -0.000 0.000 0.310 19 R C -1.718 174.475 176.300 -0.177 0.000 0.955 19 R CA -0.580 55.396 56.100 -0.207 0.000 0.853 19 R CB 1.025 31.239 30.300 -0.143 0.000 1.171 19 R HN 0.708 nan 8.270 nan 0.000 0.449 20 L N 2.229 123.310 121.223 -0.237 0.000 2.334 20 L HA 0.529 4.869 4.340 -0.000 0.000 0.275 20 L C -0.125 176.827 176.870 0.136 0.000 1.036 20 L CA -0.762 53.976 54.840 -0.169 0.000 0.807 20 L CB 2.109 43.844 42.059 -0.540 0.000 1.231 20 L HN 0.606 nan 8.230 nan 0.000 0.438 21 S N 0.203 116.056 115.700 0.254 0.000 2.566 21 S HA 0.510 4.979 4.470 -0.000 0.000 0.298 21 S C -1.212 173.556 174.600 0.280 0.000 1.083 21 S CA -0.547 57.827 58.200 0.290 0.000 0.978 21 S CB 2.047 65.372 63.200 0.209 0.000 1.073 21 S HN 0.683 nan 8.310 nan 0.000 0.491 22 c N 3.091 121.731 118.600 0.066 0.000 2.478 22 c HA 0.777 5.347 4.570 -0.000 0.000 0.334 22 c C 0.103 174.073 174.090 -0.199 0.000 1.106 22 c CA -0.494 55.794 56.329 -0.068 0.000 1.363 22 c CB -1.109 41.260 42.510 -0.234 0.000 1.941 22 c HN 0.959 nan 8.230 nan 0.000 0.436 23 A N 4.588 127.311 122.820 -0.161 0.000 2.320 23 A HA 0.782 5.102 4.320 -0.000 0.000 0.287 23 A C 0.255 177.688 177.584 -0.253 0.000 1.181 23 A CA 0.170 52.069 52.037 -0.229 0.000 0.831 23 A CB 0.522 19.436 19.000 -0.143 0.000 1.102 23 A HN 1.661 nan 8.150 nan 0.000 0.513 24 A N 2.318 124.879 122.820 -0.433 0.000 2.340 24 A HA 0.900 5.220 4.320 -0.000 0.000 0.331 24 A C 0.115 177.444 177.584 -0.425 0.000 1.140 24 A CA 0.134 51.919 52.037 -0.420 0.000 0.801 24 A CB 0.979 19.543 19.000 -0.727 0.000 1.234 24 A HN 2.267 nan 8.150 nan 0.000 0.469 25 S N -0.448 115.072 115.700 -0.300 0.000 2.578 25 S HA 0.669 5.139 4.470 -0.000 0.000 0.272 25 S C 0.282 174.825 174.600 -0.096 0.000 1.145 25 S CA 0.204 58.247 58.200 -0.262 0.000 0.835 25 S CB 0.866 63.975 63.200 -0.152 0.000 1.104 25 S HN 2.665 nan 8.310 nan 0.000 0.458 26 G N 0.179 108.932 108.800 -0.078 0.000 2.175 26 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.244 26 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.244 26 G C -0.205 174.797 174.900 0.170 0.000 0.982 26 G CA 0.573 45.708 45.100 0.059 0.000 0.641 26 G HN 2.036 nan 8.290 nan 0.000 0.527 27 F N -1.580 118.357 119.950 -0.021 0.000 2.715 27 F HA 0.768 5.295 4.527 -0.000 0.000 0.318 27 F C -0.137 175.722 175.800 0.097 0.000 1.141 27 F CA -0.923 57.083 58.000 0.010 0.000 0.950 27 F CB 0.621 39.567 39.000 -0.089 0.000 1.374 27 F HN -0.020 nan 8.300 nan 0.000 0.477 28 T N 3.283 118.025 114.554 0.315 0.000 2.855 28 T HA 0.104 4.453 4.350 -0.000 0.000 0.290 28 T C 0.714 175.646 174.700 0.387 0.000 0.941 28 T CA -0.045 62.186 62.100 0.219 0.000 1.030 28 T CB -0.357 68.624 68.868 0.188 0.000 0.935 28 T HN 0.567 nan 8.240 nan 0.000 0.564 29 F N 4.522 124.405 119.950 -0.111 0.000 2.063 29 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 29 F C 2.470 178.400 175.800 0.217 0.000 1.109 29 F CA 1.636 59.628 58.000 -0.014 0.000 1.212 29 F CB -0.161 38.719 39.000 -0.199 0.000 0.973 29 F HN 0.545 nan 8.300 nan 0.000 0.480 30 R N 0.039 120.582 120.500 0.071 0.000 2.193 30 R HA -0.156 4.184 4.340 -0.000 0.000 0.229 30 R C 1.419 177.674 176.300 -0.075 0.000 1.110 30 R CA 1.650 57.706 56.100 -0.073 0.000 0.988 30 R CB -0.978 29.318 30.300 -0.008 0.000 0.871 30 R HN 0.245 nan 8.270 nan 0.000 0.458 31 N N -0.173 118.509 118.700 -0.029 0.000 2.512 31 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 31 N C -0.677 174.584 175.510 -0.415 0.000 1.073 31 N CA 0.798 53.698 53.050 -0.251 0.000 0.911 31 N CB 0.007 38.252 38.487 -0.403 0.000 0.964 31 N HN 0.306 nan 8.380 nan 0.000 0.447 32 Y N -0.533 119.735 120.300 -0.053 0.000 2.409 32 Y HA 0.558 5.107 4.550 -0.000 0.000 0.343 32 Y C 1.038 176.836 175.900 -0.171 0.000 0.973 32 Y CA -1.328 56.728 58.100 -0.073 0.000 1.064 32 Y CB 1.403 39.856 38.460 -0.012 0.000 1.207 32 Y HN -0.183 nan 8.280 nan 0.000 0.452 33 G N 3.185 111.981 108.800 -0.006 0.000 2.539 33 G HA2 0.521 4.481 3.960 -0.000 0.000 0.258 33 G HA3 0.521 4.481 3.960 -0.000 0.000 0.258 33 G C -0.634 173.996 174.900 -0.449 0.000 1.202 33 G CA -0.547 44.458 45.100 -0.158 0.000 0.851 33 G HN 0.376 nan 8.290 nan 0.000 0.556 34 M N 0.159 119.443 119.600 -0.527 0.000 2.501 34 M HA 0.474 4.954 4.480 -0.000 0.000 0.293 34 M C -0.596 175.506 176.300 -0.330 0.000 1.192 34 M CA -0.707 54.328 55.300 -0.441 0.000 0.886 34 M CB 1.888 34.367 32.600 -0.201 0.000 1.710 34 M HN 0.432 nan 8.290 nan 0.000 0.457 35 S N 0.390 115.973 115.700 -0.194 0.000 2.568 35 S HA 0.699 5.169 4.470 -0.000 0.000 0.293 35 S C -1.868 172.652 174.600 -0.133 0.000 1.089 35 S CA -0.573 57.698 58.200 0.118 0.000 0.945 35 S CB 1.601 65.150 63.200 0.581 0.000 1.077 35 S HN 0.595 nan 8.310 nan 0.000 0.485 36 W N 1.730 123.060 121.300 0.050 0.000 2.391 36 W HA 0.641 5.300 4.660 -0.000 0.000 0.311 36 W C -0.773 175.741 176.519 -0.007 0.000 1.087 36 W CA -0.391 56.973 57.345 0.031 0.000 1.209 36 W CB 1.174 30.703 29.460 0.116 0.000 1.273 36 W HN 0.276 nan 8.180 nan 0.000 0.482 37 V N 4.442 124.472 119.914 0.193 0.000 2.769 37 V HA 0.633 4.752 4.120 -0.000 0.000 0.312 37 V C -0.322 175.926 176.094 0.257 0.000 1.061 37 V CA -1.327 61.067 62.300 0.157 0.000 0.931 37 V CB 1.958 33.719 31.823 -0.104 0.000 1.010 37 V HN 0.563 nan 8.190 nan 0.000 0.433 38 R N 2.495 123.072 120.500 0.128 0.000 2.807 38 R HA 0.779 5.119 4.340 -0.000 0.000 0.276 38 R C -0.924 175.435 176.300 0.098 0.000 0.979 38 R CA -0.843 55.195 56.100 -0.104 0.000 0.928 38 R CB 1.973 31.894 30.300 -0.631 0.000 1.191 38 R HN 0.638 nan 8.270 nan 0.000 0.471 39 Q N 1.974 121.834 119.800 0.101 0.000 2.327 39 Q HA 0.235 4.575 4.340 -0.000 0.000 0.270 39 Q C -0.709 175.333 176.000 0.071 0.000 1.022 39 Q CA -0.717 55.182 55.803 0.160 0.000 0.773 39 Q CB 1.930 30.853 28.738 0.309 0.000 1.251 39 Q HN 0.871 nan 8.270 nan 0.000 0.457 40 T N 0.870 115.466 114.554 0.070 0.000 2.748 40 T HA 0.212 4.562 4.350 -0.000 0.000 0.304 40 T C -1.787 172.958 174.700 0.076 0.000 1.041 40 T CA -1.099 61.040 62.100 0.065 0.000 1.033 40 T CB 0.429 69.338 68.868 0.068 0.000 0.995 40 T HN 0.432 nan 8.240 nan 0.000 0.536 41 P HA -0.038 nan 4.420 nan 0.000 0.218 41 P C 0.916 178.264 177.300 0.079 0.000 1.148 41 P CA 0.959 64.110 63.100 0.085 0.000 0.822 41 P CB -0.062 31.699 31.700 0.102 0.000 0.784 42 E N -1.090 119.155 120.200 0.074 0.000 2.516 42 E HA -0.041 4.308 4.350 -0.000 0.000 0.199 42 E C 0.645 177.284 176.600 0.066 0.000 1.069 42 E CA 0.343 56.783 56.400 0.067 0.000 0.876 42 E CB -0.437 29.299 29.700 0.061 0.000 0.843 42 E HN 0.014 nan 8.360 nan 0.000 0.530 43 K N -0.641 119.803 120.400 0.074 0.000 3.446 43 K HA -0.200 4.120 4.320 -0.000 0.000 0.312 43 K C -0.622 176.026 176.600 0.081 0.000 1.329 43 K CA 0.410 56.743 56.287 0.078 0.000 0.935 43 K CB -1.049 31.489 32.500 0.064 0.000 1.281 43 K HN 0.097 nan 8.250 nan 0.000 0.457 44 R N 0.446 120.995 120.500 0.083 0.000 2.438 44 R HA 0.312 4.652 4.340 -0.000 0.000 0.287 44 R C 0.011 176.382 176.300 0.118 0.000 1.077 44 R CA -0.309 55.845 56.100 0.090 0.000 1.034 44 R CB 0.482 30.831 30.300 0.081 0.000 0.993 44 R HN 0.070 nan 8.270 nan 0.000 0.459 45 L N 2.796 124.103 121.223 0.140 0.000 2.307 45 L HA 0.337 4.677 4.340 -0.000 0.000 0.282 45 L C -0.051 176.942 176.870 0.205 0.000 1.051 45 L CA -0.095 54.863 54.840 0.197 0.000 0.804 45 L CB 1.285 43.486 42.059 0.236 0.000 1.197 45 L HN 0.529 nan 8.230 nan 0.000 0.431 46 E N 1.911 122.241 120.200 0.216 0.000 2.263 46 E HA 0.151 4.500 4.350 -0.000 0.000 0.268 46 E C -1.669 175.102 176.600 0.284 0.000 0.884 46 E CA -0.722 55.812 56.400 0.224 0.000 0.766 46 E CB 2.220 32.002 29.700 0.136 0.000 1.196 46 E HN 0.427 nan 8.360 nan 0.000 0.416 47 W N 4.616 126.020 121.300 0.173 0.000 2.238 47 W HA 0.279 4.939 4.660 -0.000 0.000 0.321 47 W C 0.394 177.029 176.519 0.193 0.000 1.293 47 W CA -0.142 57.319 57.345 0.194 0.000 1.204 47 W CB 0.932 30.547 29.460 0.257 0.000 1.167 47 W HN 0.362 nan 8.180 nan 0.000 0.553 48 V N 2.552 122.120 119.914 -0.577 0.000 3.539 48 V HA 0.718 4.838 4.120 -0.000 0.000 0.262 48 V C 0.155 175.877 176.094 -0.619 0.000 1.381 48 V CA 0.446 62.472 62.300 -0.456 0.000 1.060 48 V CB -0.459 31.390 31.823 0.043 0.000 0.842 48 V HN 1.159 nan 8.190 nan 0.000 0.445 49 A N -0.235 122.094 122.820 -0.817 0.000 2.590 49 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 49 A C -0.824 176.836 177.584 0.126 0.000 1.050 49 A CA 0.018 51.831 52.037 -0.374 0.000 0.697 49 A CB 0.858 19.893 19.000 0.058 0.000 1.277 49 A HN 1.842 nan 8.150 nan 0.000 0.411 50 A N 0.918 123.889 122.820 0.251 0.000 2.475 50 A HA 0.912 5.232 4.320 -0.000 0.000 0.301 50 A C -0.994 176.710 177.584 0.200 0.000 1.059 50 A CA -0.360 51.950 52.037 0.454 0.000 0.710 50 A CB 1.197 20.686 19.000 0.815 0.000 1.288 50 A HN 1.938 nan 8.150 nan 0.000 0.408 51 I N 1.051 121.730 120.570 0.181 0.000 2.802 51 I HA 0.497 4.667 4.170 -0.000 0.000 0.298 51 I C 0.179 176.372 176.117 0.127 0.000 1.176 51 I CA -0.472 60.912 61.300 0.139 0.000 1.025 51 I CB 2.447 40.498 38.000 0.086 0.000 1.243 51 I HN 0.875 nan 8.210 nan 0.000 0.424 52 S N 3.988 119.791 115.700 0.172 0.000 2.632 52 S HA 0.315 4.785 4.470 -0.000 0.000 0.267 52 S C 1.195 175.791 174.600 -0.007 0.000 1.276 52 S CA -0.018 58.239 58.200 0.094 0.000 0.998 52 S CB 1.444 64.720 63.200 0.127 0.000 0.953 52 S HN 0.905 nan 8.310 nan 0.000 0.547 53 G N 1.603 110.367 108.800 -0.060 0.000 2.503 53 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 53 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 53 G C 1.118 175.967 174.900 -0.085 0.000 1.131 53 G CA 1.167 46.195 45.100 -0.120 0.000 0.756 53 G HN 0.918 nan 8.290 nan 0.000 0.572 54 N N -1.367 117.315 118.700 -0.031 0.000 2.336 54 N HA 0.122 4.862 4.740 -0.000 0.000 0.189 54 N C 0.927 176.453 175.510 0.027 0.000 1.113 54 N CA 0.848 53.897 53.050 -0.003 0.000 0.858 54 N CB 0.351 38.841 38.487 0.005 0.000 0.970 54 N HN 0.138 nan 8.380 nan 0.000 0.471 55 S N -1.458 114.265 115.700 0.039 0.000 2.857 55 S HA -0.124 4.346 4.470 -0.000 0.000 0.268 55 S C 0.675 175.325 174.600 0.082 0.000 1.297 55 S CA 0.749 58.988 58.200 0.065 0.000 1.280 55 S CB -1.420 61.820 63.200 0.067 0.000 1.562 55 S HN 0.270 nan 8.310 nan 0.000 0.661 56 L N -0.295 120.984 121.223 0.092 0.000 2.240 56 L HA 0.290 4.630 4.340 -0.000 0.000 0.211 56 L C 0.686 177.648 176.870 0.153 0.000 1.106 56 L CA 1.666 56.569 54.840 0.104 0.000 0.793 56 L CB -0.392 41.722 42.059 0.091 0.000 0.927 56 L HN 0.617 nan 8.230 nan 0.000 0.446 57 Y N -1.063 119.263 120.300 0.044 0.000 2.360 57 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 57 Y C -0.202 175.732 175.900 0.057 0.000 1.039 57 Y CA -0.594 57.539 58.100 0.056 0.000 1.109 57 Y CB 1.436 39.931 38.460 0.058 0.000 1.201 57 Y HN -0.212 nan 8.280 nan 0.000 0.458 58 T N 4.003 118.200 114.554 -0.595 0.000 2.923 58 T HA 0.535 4.885 4.350 -0.000 0.000 0.311 58 T C -1.827 172.470 174.700 -0.671 0.000 1.183 58 T CA -0.668 61.171 62.100 -0.436 0.000 1.020 58 T CB 1.266 70.037 68.868 -0.163 0.000 1.165 58 T HN 0.589 nan 8.240 nan 0.000 0.482 59 S N 2.290 117.681 115.700 -0.514 0.000 2.543 59 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 59 S C -2.135 172.268 174.600 -0.328 0.000 1.148 59 S CA -0.490 57.578 58.200 -0.219 0.000 0.914 59 S CB 0.731 64.047 63.200 0.193 0.000 1.096 59 S HN 0.588 nan 8.310 nan 0.000 0.471 60 Y N 2.521 122.894 120.300 0.123 0.000 2.553 60 Y HA 0.591 5.141 4.550 -0.000 0.000 0.347 60 Y C -2.207 173.689 175.900 -0.008 0.000 1.019 60 Y CA -1.776 56.268 58.100 -0.093 0.000 1.032 60 Y CB 1.728 40.137 38.460 -0.085 0.000 1.284 60 Y HN 0.490 nan 8.280 nan 0.000 0.466 61 P HA 0.125 nan 4.420 nan 0.000 0.276 61 P C -0.235 177.093 177.300 0.047 0.000 1.244 61 P CA -0.216 62.955 63.100 0.118 0.000 0.801 61 P CB 1.329 33.076 31.700 0.078 0.000 1.006 62 D N -0.014 120.418 120.400 0.053 0.000 2.309 62 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 62 D C 1.794 178.062 176.300 -0.053 0.000 0.968 62 D CA 1.401 55.405 54.000 0.007 0.000 0.882 62 D CB -0.178 40.636 40.800 0.023 0.000 0.918 62 D HN 0.439 nan 8.370 nan 0.000 0.503 63 S N -0.202 115.455 115.700 -0.071 0.000 2.436 63 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 63 S C 1.959 176.411 174.600 -0.246 0.000 1.014 63 S CA 1.019 59.148 58.200 -0.118 0.000 0.950 63 S CB -0.143 63.005 63.200 -0.086 0.000 0.784 63 S HN 0.200 nan 8.310 nan 0.000 0.504 64 V N -2.234 117.479 119.914 -0.334 0.000 3.645 64 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 64 V C 0.579 176.416 176.094 -0.427 0.000 1.356 64 V CA -0.450 61.481 62.300 -0.616 0.000 1.051 64 V CB -0.748 30.491 31.823 -0.973 0.000 0.828 64 V HN 0.284 nan 8.190 nan 0.000 0.441 65 K N 1.428 121.662 120.400 -0.277 0.000 2.472 65 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 65 K C 1.346 177.795 176.600 -0.251 0.000 1.028 65 K CA 1.222 57.330 56.287 -0.297 0.000 1.045 65 K CB 0.163 32.591 32.500 -0.120 0.000 0.902 65 K HN 0.796 nan 8.250 nan 0.000 0.478 66 G N 3.812 112.433 108.800 -0.297 0.000 2.225 66 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 66 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 66 G C 0.910 175.742 174.900 -0.113 0.000 0.988 66 G CA 0.447 45.444 45.100 -0.172 0.000 0.625 66 G HN 0.724 nan 8.290 nan 0.000 0.527 67 R N -1.402 119.037 120.500 -0.101 0.000 2.191 67 R HA 0.368 4.708 4.340 -0.000 0.000 0.196 67 R C 0.085 176.571 176.300 0.310 0.000 0.991 67 R CA 0.374 56.518 56.100 0.074 0.000 1.075 67 R CB 0.333 30.666 30.300 0.056 0.000 1.040 67 R HN 0.262 nan 8.270 nan 0.000 0.526 68 F N 0.732 120.549 119.950 -0.221 0.000 2.480 68 F HA 0.391 4.918 4.527 -0.000 0.000 0.329 68 F C 0.060 175.731 175.800 -0.215 0.000 1.091 68 F CA -1.107 56.785 58.000 -0.180 0.000 0.972 68 F CB 2.011 40.943 39.000 -0.114 0.000 1.150 68 F HN -0.305 nan 8.300 nan 0.000 0.467 69 T N 4.456 119.060 114.554 0.083 0.000 2.840 69 T HA 0.475 4.825 4.350 -0.000 0.000 0.287 69 T C -0.299 174.546 174.700 0.242 0.000 0.991 69 T CA -0.390 61.803 62.100 0.154 0.000 0.964 69 T CB 1.381 70.291 68.868 0.071 0.000 0.954 69 T HN 0.469 nan 8.240 nan 0.000 0.438 70 I N 3.708 124.528 120.570 0.417 0.000 2.472 70 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 70 I C 0.149 176.427 176.117 0.269 0.000 1.016 70 I CA 0.363 61.858 61.300 0.325 0.000 1.348 70 I CB 0.619 38.795 38.000 0.293 0.000 1.417 70 I HN 0.854 nan 8.210 nan 0.000 0.521 71 S N 6.578 122.453 115.700 0.293 0.000 2.636 71 S HA 0.757 5.227 4.470 -0.000 0.000 0.268 71 S C -1.061 173.741 174.600 0.338 0.000 1.159 71 S CA -1.099 57.261 58.200 0.267 0.000 0.815 71 S CB 2.001 65.342 63.200 0.236 0.000 1.130 71 S HN 0.881 nan 8.310 nan 0.000 0.471 72 R N -0.246 120.436 120.500 0.303 0.000 2.710 72 R HA 0.759 5.099 4.340 -0.000 0.000 0.270 72 R C -2.362 174.124 176.300 0.310 0.000 1.021 72 R CA -0.727 55.551 56.100 0.297 0.000 0.889 72 R CB 1.320 31.733 30.300 0.187 0.000 1.243 72 R HN 0.537 nan 8.270 nan 0.000 0.464 73 D N 0.874 121.473 120.400 0.332 0.000 2.420 73 D HA 0.265 4.905 4.640 -0.000 0.000 0.255 73 D C -0.359 176.103 176.300 0.269 0.000 1.185 73 D CA -0.573 53.595 54.000 0.280 0.000 0.904 73 D CB 1.137 42.135 40.800 0.331 0.000 1.102 73 D HN 0.568 nan 8.370 nan 0.000 0.534 74 N N 2.184 121.032 118.700 0.245 0.000 2.223 74 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 74 N C 1.611 177.233 175.510 0.186 0.000 1.016 74 N CA 1.130 54.352 53.050 0.287 0.000 0.863 74 N CB 0.002 38.579 38.487 0.150 0.000 0.983 74 N HN 0.543 nan 8.380 nan 0.000 0.429 75 A N 0.835 123.725 122.820 0.116 0.000 2.019 75 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 75 A C 1.840 179.444 177.584 0.034 0.000 1.164 75 A CA 1.317 53.393 52.037 0.065 0.000 0.644 75 A CB -0.131 18.902 19.000 0.055 0.000 0.805 75 A HN 0.238 nan 8.150 nan 0.000 0.449 76 K N -1.027 119.396 120.400 0.038 0.000 2.373 76 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 76 K C -0.371 176.144 176.600 -0.141 0.000 1.025 76 K CA 0.156 56.431 56.287 -0.019 0.000 1.115 76 K CB 0.033 32.555 32.500 0.037 0.000 0.858 76 K HN 0.603 nan 8.250 nan 0.000 0.525 77 N N 1.452 120.036 118.700 -0.194 0.000 2.710 77 N HA -0.224 4.515 4.740 -0.000 0.000 0.249 77 N C -1.257 173.681 175.510 -0.952 0.000 1.059 77 N CA 0.326 52.959 53.050 -0.695 0.000 0.720 77 N CB -1.158 36.946 38.487 -0.640 0.000 0.983 77 N HN 0.349 nan 8.380 nan 0.000 0.544 78 N N 0.113 118.511 118.700 -0.505 0.000 2.362 78 N HA 0.598 5.337 4.740 -0.000 0.000 0.298 78 N C -1.128 174.163 175.510 -0.365 0.000 1.048 78 N CA -0.752 51.979 53.050 -0.531 0.000 0.858 78 N CB 1.725 39.869 38.487 -0.571 0.000 1.218 78 N HN 0.077 nan 8.380 nan 0.000 0.488 79 L N 2.746 123.785 121.223 -0.307 0.000 2.325 79 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 79 L C -1.615 175.166 176.870 -0.148 0.000 1.023 79 L CA -0.331 54.481 54.840 -0.048 0.000 0.811 79 L CB 0.508 42.633 42.059 0.110 0.000 1.249 79 L HN 0.474 nan 8.230 nan 0.000 0.431 80 Y N 4.328 124.872 120.300 0.406 0.000 2.570 80 Y HA 0.720 5.270 4.550 -0.000 0.000 0.345 80 Y C -0.934 175.133 175.900 0.278 0.000 1.014 80 Y CA -0.952 57.345 58.100 0.329 0.000 1.063 80 Y CB 1.897 40.444 38.460 0.146 0.000 1.272 80 Y HN 0.484 nan 8.280 nan 0.000 0.477 81 L N 2.406 123.656 121.223 0.046 0.000 2.446 81 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 81 L C -1.220 175.450 176.870 -0.334 0.000 0.975 81 L CA -0.647 53.983 54.840 -0.350 0.000 0.848 81 L CB 1.567 42.918 42.059 -1.179 0.000 1.225 81 L HN 0.656 nan 8.230 nan 0.000 0.410 82 Q N 4.752 124.425 119.800 -0.212 0.000 2.296 82 Q HA 0.633 4.973 4.340 -0.000 0.000 0.257 82 Q C -1.315 174.462 176.000 -0.371 0.000 0.942 82 Q CA 0.263 55.920 55.803 -0.243 0.000 0.939 82 Q CB 1.085 29.744 28.738 -0.132 0.000 1.198 82 Q HN 0.673 nan 8.270 nan 0.000 0.429 83 M N 2.342 121.635 119.600 -0.512 0.000 2.364 83 M HA 0.575 5.055 4.480 -0.000 0.000 0.334 83 M C -0.515 175.592 176.300 -0.321 0.000 1.107 83 M CA -0.647 54.220 55.300 -0.722 0.000 0.988 83 M CB 2.129 34.057 32.600 -1.120 0.000 1.673 83 M HN 0.788 nan 8.290 nan 0.000 0.441 84 S N 0.007 115.630 115.700 -0.128 0.000 2.651 84 S HA 0.631 5.101 4.470 -0.000 0.000 0.279 84 S C -0.194 174.437 174.600 0.051 0.000 1.148 84 S CA -0.514 57.662 58.200 -0.039 0.000 0.837 84 S CB 1.521 64.702 63.200 -0.032 0.000 1.138 84 S HN 0.984 nan 8.310 nan 0.000 0.478 85 S N 0.069 115.783 115.700 0.024 0.000 3.229 85 S HA -0.183 4.287 4.470 -0.000 0.000 0.319 85 S C 0.141 174.789 174.600 0.079 0.000 0.897 85 S CA 0.272 58.494 58.200 0.037 0.000 1.333 85 S CB -2.205 61.011 63.200 0.026 0.000 0.914 85 S HN 0.798 nan 8.310 nan 0.000 0.498 86 L N 1.383 122.646 121.223 0.068 0.000 2.467 86 L HA 0.356 4.696 4.340 -0.000 0.000 0.270 86 L C 1.297 178.219 176.870 0.086 0.000 1.205 86 L CA 0.215 55.117 54.840 0.103 0.000 0.828 86 L CB 0.346 42.432 42.059 0.044 0.000 1.101 86 L HN 0.529 nan 8.230 nan 0.000 0.479 87 R N 0.410 120.974 120.500 0.108 0.000 2.854 87 R HA 0.309 4.649 4.340 -0.000 0.000 0.271 87 R C 0.771 177.125 176.300 0.089 0.000 0.994 87 R CA -0.743 55.404 56.100 0.078 0.000 0.945 87 R CB 1.753 32.089 30.300 0.061 0.000 1.194 87 R HN 0.543 nan 8.270 nan 0.000 0.476 88 S N 0.815 116.559 115.700 0.073 0.000 2.387 88 S HA -0.212 4.257 4.470 -0.000 0.000 0.230 88 S C 1.472 176.129 174.600 0.095 0.000 1.035 88 S CA 1.504 59.753 58.200 0.082 0.000 1.014 88 S CB -0.095 63.144 63.200 0.065 0.000 0.836 88 S HN 0.615 nan 8.310 nan 0.000 0.466 89 E N 0.519 120.769 120.200 0.082 0.000 2.267 89 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 89 E C 0.752 177.424 176.600 0.119 0.000 0.998 89 E CA 0.960 57.410 56.400 0.083 0.000 0.830 89 E CB -0.010 29.723 29.700 0.055 0.000 0.751 89 E HN 0.428 nan 8.360 nan 0.000 0.491 90 D N 0.276 120.773 120.400 0.162 0.000 2.348 90 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 90 D C 0.106 176.592 176.300 0.309 0.000 0.970 90 D CA 0.481 54.646 54.000 0.275 0.000 0.889 90 D CB -0.076 40.932 40.800 0.347 0.000 0.912 90 D HN 0.015 nan 8.370 nan 0.000 0.524 91 T N 1.539 116.219 114.554 0.209 0.000 2.793 91 T HA 0.385 4.735 4.350 -0.000 0.000 0.289 91 T C 0.251 175.063 174.700 0.188 0.000 0.956 91 T CA 0.104 62.322 62.100 0.196 0.000 1.177 91 T CB 0.578 69.537 68.868 0.151 0.000 0.897 91 T HN 0.159 nan 8.240 nan 0.000 0.533 92 A N 3.423 126.384 122.820 0.234 0.000 2.515 92 A HA 0.609 4.929 4.320 -0.000 0.000 0.292 92 A C -1.673 175.984 177.584 0.123 0.000 1.065 92 A CA -0.940 51.155 52.037 0.097 0.000 0.641 92 A CB 0.717 19.649 19.000 -0.113 0.000 1.306 92 A HN 0.661 nan 8.150 nan 0.000 0.441 93 L N 1.102 122.321 121.223 -0.008 0.000 2.278 93 L HA 0.628 4.968 4.340 -0.000 0.000 0.287 93 L C -1.460 175.308 176.870 -0.171 0.000 1.072 93 L CA 0.020 54.816 54.840 -0.074 0.000 0.819 93 L CB -0.168 41.788 42.059 -0.172 0.000 1.176 93 L HN 0.499 nan 8.230 nan 0.000 0.435 94 Y N 5.475 125.707 120.300 -0.114 0.000 2.341 94 Y HA 0.419 4.969 4.550 -0.000 0.000 0.340 94 Y C -0.360 175.596 175.900 0.093 0.000 0.997 94 Y CA 0.001 58.144 58.100 0.072 0.000 1.149 94 Y CB 0.691 39.217 38.460 0.110 0.000 1.171 94 Y HN 0.421 nan 8.280 nan 0.000 0.494 95 F N 1.911 122.101 119.950 0.401 0.000 2.422 95 F HA 0.408 4.935 4.527 -0.000 0.000 0.333 95 F C 0.198 175.975 175.800 -0.039 0.000 1.095 95 F CA -0.934 57.203 58.000 0.229 0.000 1.038 95 F CB 0.965 40.122 39.000 0.262 0.000 1.156 95 F HN 0.387 nan 8.300 nan 0.000 0.483 96 c N 3.333 121.887 118.600 -0.077 0.000 2.388 96 c HA 0.893 5.463 4.570 -0.000 0.000 0.362 96 c C -0.223 173.616 174.090 -0.418 0.000 1.266 96 c CA -0.255 55.734 56.329 -0.567 0.000 2.028 96 c CB -0.871 41.326 42.510 -0.522 0.000 2.440 96 c HN 0.874 nan 8.230 nan 0.000 0.547 97 A N 5.842 128.324 122.820 -0.564 0.000 2.459 97 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 97 A C -0.705 176.689 177.584 -0.318 0.000 1.039 97 A CA -0.573 51.090 52.037 -0.623 0.000 0.698 97 A CB 0.850 19.035 19.000 -1.359 0.000 1.261 97 A HN 0.931 nan 8.150 nan 0.000 0.405 98 R N 1.580 121.972 120.500 -0.180 0.000 2.441 98 R HA 0.372 4.712 4.340 -0.000 0.000 0.284 98 R C -0.673 175.703 176.300 0.127 0.000 1.070 98 R CA -0.311 55.729 56.100 -0.101 0.000 1.047 98 R CB 0.394 30.524 30.300 -0.282 0.000 1.016 98 R HN 0.913 nan 8.270 nan 0.000 0.477 99 H N 1.638 120.725 119.070 0.028 0.000 2.548 99 H HA 0.013 4.569 4.556 -0.000 0.000 0.331 99 H C -0.421 174.849 175.328 -0.096 0.000 1.093 99 H CA -0.803 55.213 56.048 -0.052 0.000 1.367 99 H CB 1.173 30.891 29.762 -0.073 0.000 1.455 99 H HN 0.601 nan 8.280 nan 0.000 0.519 100 D N 1.034 121.308 120.400 -0.210 0.000 2.478 100 D HA -0.105 4.535 4.640 -0.000 0.000 0.234 100 D C 0.503 176.696 176.300 -0.177 0.000 1.154 100 D CA 0.849 54.688 54.000 -0.268 0.000 0.874 100 D CB 0.784 41.154 40.800 -0.716 0.000 1.198 100 D HN 0.655 nan 8.370 nan 0.000 0.455 101 D N 0.216 120.614 120.400 -0.004 0.000 2.464 101 D HA -0.067 4.573 4.640 -0.000 0.000 0.272 101 D C 1.454 177.760 176.300 0.010 0.000 1.224 101 D CA 0.144 54.147 54.000 0.005 0.000 1.118 101 D CB -0.488 40.323 40.800 0.018 0.000 1.710 101 D HN 0.592 nan 8.370 nan 0.000 0.479 102 Y N -0.783 119.425 120.300 -0.154 0.000 2.293 102 Y HA 0.085 4.635 4.550 -0.000 0.000 0.291 102 Y C 0.538 176.261 175.900 -0.295 0.000 1.137 102 Y CA 0.320 58.262 58.100 -0.262 0.000 1.202 102 Y CB -0.694 37.553 38.460 -0.354 0.000 0.990 102 Y HN -0.113 nan 8.280 nan 0.000 0.537 103 Y N 2.333 122.462 120.300 -0.284 0.000 2.802 103 Y HA 0.495 5.045 4.550 -0.000 0.000 0.330 103 Y C 0.722 176.556 175.900 -0.109 0.000 1.193 103 Y CA -0.169 57.823 58.100 -0.179 0.000 1.427 103 Y CB 0.459 38.792 38.460 -0.211 0.000 1.357 103 Y HN 0.366 nan 8.280 nan 0.000 0.501 104 G N 1.589 110.411 108.800 0.036 0.000 2.785 104 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 104 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 104 G C 0.036 174.875 174.900 -0.101 0.000 1.155 104 G CA -1.089 44.001 45.100 -0.016 0.000 0.760 104 G HN 0.570 nan 8.290 nan 0.000 0.624 105 K N 0.037 120.373 120.400 -0.107 0.000 2.519 105 K HA 0.135 4.454 4.320 -0.000 0.000 0.196 105 K C 1.493 177.943 176.600 -0.250 0.000 1.041 105 K CA 1.260 57.459 56.287 -0.148 0.000 0.954 105 K CB 0.036 32.470 32.500 -0.110 0.000 0.774 105 K HN 0.939 nan 8.250 nan 0.000 0.480 106 S N 1.520 117.025 115.700 -0.325 0.000 2.420 106 S HA 0.347 4.817 4.470 -0.000 0.000 0.313 106 S C -2.571 171.524 174.600 -0.841 0.000 1.079 106 S CA -1.597 56.209 58.200 -0.657 0.000 1.104 106 S CB 1.103 63.962 63.200 -0.569 0.000 0.969 106 S HN -0.067 nan 8.310 nan 0.000 0.471 107 P HA 0.313 nan 4.420 nan 0.000 0.226 107 P C -1.014 175.826 177.300 -0.767 0.000 1.832 107 P CA -0.380 62.291 63.100 -0.715 0.000 1.092 107 P CB -0.608 30.880 31.700 -0.353 0.000 1.873 108 Y N 2.111 122.079 120.300 -0.553 0.000 2.612 108 Y HA 0.311 4.861 4.550 -0.000 0.000 0.250 108 Y C 0.536 176.155 175.900 -0.467 0.000 1.175 108 Y CA -0.895 56.941 58.100 -0.440 0.000 1.205 108 Y CB 0.319 38.673 38.460 -0.176 0.000 1.201 108 Y HN 0.130 nan 8.280 nan 0.000 0.532 109 F N -2.824 116.749 119.950 -0.628 0.000 2.741 109 F HA 0.688 5.215 4.527 -0.000 0.000 0.313 109 F C -1.708 173.678 175.800 -0.691 0.000 1.153 109 F CA -2.397 55.083 58.000 -0.867 0.000 0.931 109 F CB 0.729 39.466 39.000 -0.438 0.000 1.335 109 F HN -0.320 nan 8.300 nan 0.000 0.460 110 F N 0.759 120.814 119.950 0.176 0.000 2.458 110 F HA 0.472 4.999 4.527 -0.000 0.000 0.330 110 F C 0.498 176.426 175.800 0.212 0.000 1.082 110 F CA -0.953 57.098 58.000 0.085 0.000 0.995 110 F CB 1.215 40.154 39.000 -0.102 0.000 1.170 110 F HN 0.603 nan 8.300 nan 0.000 0.478 111 D N -0.688 119.887 120.400 0.291 0.000 2.479 111 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 111 D C -0.284 176.163 176.300 0.246 0.000 1.104 111 D CA 0.377 54.535 54.000 0.264 0.000 0.849 111 D CB 0.372 41.282 40.800 0.183 0.000 1.072 111 D HN 0.201 nan 8.370 nan 0.000 0.502 112 V N 0.764 120.787 119.914 0.182 0.000 2.760 112 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 112 V C -1.417 174.776 176.094 0.166 0.000 1.077 112 V CA -0.870 61.532 62.300 0.170 0.000 0.910 112 V CB 2.246 34.060 31.823 -0.014 0.000 1.008 112 V HN 0.022 nan 8.190 nan 0.000 0.424 113 W N 1.751 123.033 121.300 -0.030 0.000 2.719 113 W HA 0.782 5.442 4.660 -0.000 0.000 0.352 113 W C 0.705 177.237 176.519 0.023 0.000 1.085 113 W CA -0.440 56.875 57.345 -0.050 0.000 1.187 113 W CB 1.479 30.841 29.460 -0.163 0.000 1.417 113 W HN 0.772 nan 8.180 nan 0.000 0.557 114 G N 0.122 109.114 108.800 0.320 0.000 2.535 114 G HA2 0.454 4.414 3.960 -0.000 0.000 0.282 114 G HA3 0.454 4.414 3.960 -0.000 0.000 0.282 114 G C 0.544 175.695 174.900 0.417 0.000 1.350 114 G CA -0.045 45.222 45.100 0.278 0.000 1.039 114 G HN 0.660 nan 8.290 nan 0.000 0.509 115 A N -1.754 121.238 122.820 0.285 0.000 2.021 115 A HA 0.546 4.866 4.320 -0.000 0.000 0.216 115 A C 1.452 179.164 177.584 0.214 0.000 1.163 115 A CA 1.607 53.811 52.037 0.278 0.000 0.676 115 A CB -0.787 18.299 19.000 0.142 0.000 0.818 115 A HN 2.533 nan 8.150 nan 0.000 0.453 116 G N -2.661 106.180 108.800 0.068 0.000 2.629 116 G HA2 0.296 4.256 3.960 -0.000 0.000 0.686 116 G HA3 0.296 4.256 3.960 -0.000 0.000 0.686 116 G C -0.410 174.438 174.900 -0.087 0.000 1.232 116 G CA -0.140 44.804 45.100 -0.260 0.000 0.803 116 G HN 1.074 nan 8.290 nan 0.000 0.638 117 T N -0.124 114.404 114.554 -0.043 0.000 2.933 117 T HA 0.712 5.062 4.350 -0.000 0.000 0.305 117 T C 0.041 174.756 174.700 0.025 0.000 1.092 117 T CA 0.414 62.520 62.100 0.010 0.000 1.008 117 T CB 1.496 70.397 68.868 0.054 0.000 1.102 117 T HN 1.043 nan 8.240 nan 0.000 0.469 118 T N 3.799 118.352 114.554 -0.001 0.000 2.743 118 T HA 0.526 4.876 4.350 -0.000 0.000 0.293 118 T C -0.241 174.465 174.700 0.010 0.000 0.945 118 T CA -0.418 61.693 62.100 0.018 0.000 1.030 118 T CB 0.746 69.602 68.868 -0.021 0.000 0.912 118 T HN 0.464 nan 8.240 nan 0.000 0.483 119 V N 3.667 123.622 119.914 0.069 0.000 2.435 119 V HA 0.660 4.780 4.120 -0.000 0.000 0.290 119 V C 0.434 176.566 176.094 0.064 0.000 1.030 119 V CA -0.751 61.548 62.300 -0.002 0.000 0.881 119 V CB 1.712 33.445 31.823 -0.149 0.000 0.983 119 V HN 0.970 nan 8.190 nan 0.000 0.445 120 T N 3.559 118.132 114.554 0.032 0.000 2.906 120 T HA 0.700 5.050 4.350 -0.000 0.000 0.302 120 T C -0.432 174.325 174.700 0.094 0.000 1.002 120 T CA -0.213 61.931 62.100 0.073 0.000 0.988 120 T CB 1.033 69.922 68.868 0.036 0.000 0.972 120 T HN 0.997 nan 8.240 nan 0.000 0.447 121 A N 3.945 126.832 122.820 0.112 0.000 2.260 121 A HA 0.759 5.079 4.320 -0.000 0.000 0.312 121 A C 0.247 177.909 177.584 0.130 0.000 1.321 121 A CA -0.552 51.545 52.037 0.101 0.000 0.928 121 A CB 0.345 19.396 19.000 0.086 0.000 1.158 121 A HN 1.108 nan 8.150 nan 0.000 0.542 122 S N 1.375 117.158 115.700 0.137 0.000 2.552 122 S HA 0.417 4.887 4.470 -0.000 0.000 0.272 122 S C 0.593 175.237 174.600 0.075 0.000 1.150 122 S CA 0.054 58.336 58.200 0.135 0.000 0.849 122 S CB 1.231 64.598 63.200 0.280 0.000 1.113 122 S HN 0.584 nan 8.310 nan 0.000 0.458 123 S N 1.547 117.251 115.700 0.006 0.000 2.496 123 S HA 0.294 4.764 4.470 -0.000 0.000 0.224 123 S C 1.033 175.581 174.600 -0.087 0.000 0.996 123 S CA 0.524 58.706 58.200 -0.029 0.000 0.927 123 S CB -0.349 62.826 63.200 -0.042 0.000 0.774 123 S HN 1.012 nan 8.310 nan 0.000 0.524 124 A N 1.858 124.556 122.820 -0.204 0.000 2.520 124 A HA 0.275 4.595 4.320 -0.000 0.000 0.235 124 A C 0.291 177.736 177.584 -0.231 0.000 1.065 124 A CA 0.256 52.031 52.037 -0.436 0.000 0.764 124 A CB 0.175 18.474 19.000 -1.168 0.000 1.002 124 A HN 0.330 nan 8.150 nan 0.000 0.502 125 K N 0.553 120.852 120.400 -0.167 0.000 2.110 125 K HA 0.396 4.716 4.320 -0.000 0.000 0.263 125 K C -0.153 176.537 176.600 0.150 0.000 0.975 125 K CA -0.309 55.987 56.287 0.016 0.000 0.895 125 K CB 1.222 33.724 32.500 0.002 0.000 1.060 125 K HN 0.716 nan 8.250 nan 0.000 0.448 126 T N 2.218 116.905 114.554 0.222 0.000 2.905 126 T HA 0.036 4.386 4.350 -0.000 0.000 0.299 126 T C -0.331 174.510 174.700 0.236 0.000 1.024 126 T CA 0.382 62.654 62.100 0.288 0.000 1.151 126 T CB 0.143 69.129 68.868 0.197 0.000 0.987 126 T HN 0.459 nan 8.240 nan 0.000 0.535 127 T N 6.246 120.979 114.554 0.299 0.000 3.011 127 T HA 0.409 4.759 4.350 -0.000 0.000 0.303 127 T C -2.638 172.168 174.700 0.176 0.000 0.997 127 T CA -1.135 61.082 62.100 0.195 0.000 1.007 127 T CB 1.983 70.939 68.868 0.148 0.000 1.017 127 T HN 0.311 nan 8.240 nan 0.000 0.443 128 P HA 0.305 nan 4.420 nan 0.000 0.272 128 P C -2.788 174.487 177.300 -0.041 0.000 1.230 128 P CA -1.559 61.569 63.100 0.047 0.000 0.788 128 P CB -0.205 31.540 31.700 0.075 0.000 0.949 129 P HA 0.155 nan 4.420 nan 0.000 0.282 129 P C -0.431 176.794 177.300 -0.126 0.000 1.249 129 P CA -0.268 62.777 63.100 -0.092 0.000 0.806 129 P CB 0.602 32.172 31.700 -0.216 0.000 0.984 130 S N 0.989 116.597 115.700 -0.154 0.000 2.528 130 S HA 0.251 4.721 4.470 -0.000 0.000 0.277 130 S C 0.194 174.463 174.600 -0.552 0.000 1.297 130 S CA -0.395 57.596 58.200 -0.350 0.000 1.052 130 S CB 0.086 63.051 63.200 -0.391 0.000 0.917 130 S HN 0.202 nan 8.310 nan 0.000 0.492 131 V N 5.145 124.744 119.914 -0.525 0.000 2.357 131 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 131 V C -1.275 174.591 176.094 -0.381 0.000 1.018 131 V CA -0.694 61.360 62.300 -0.410 0.000 0.841 131 V CB 0.436 32.129 31.823 -0.217 0.000 0.991 131 V HN 0.746 nan 8.190 nan 0.000 0.437 132 Y N 6.105 126.413 120.300 0.014 0.000 2.364 132 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 132 Y C -2.256 173.666 175.900 0.036 0.000 0.975 132 Y CA -3.531 54.585 58.100 0.027 0.000 1.089 132 Y CB 1.710 40.192 38.460 0.036 0.000 1.192 132 Y HN 0.417 nan 8.280 nan 0.000 0.454 133 P HA 0.168 nan 4.420 nan 0.000 0.280 133 P C -0.958 176.430 177.300 0.146 0.000 1.244 133 P CA -0.299 62.893 63.100 0.154 0.000 0.784 133 P CB 1.346 33.129 31.700 0.139 0.000 0.913 134 L N 2.783 124.084 121.223 0.130 0.000 2.297 134 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 134 L C 0.685 177.562 176.870 0.013 0.000 1.040 134 L CA -0.986 53.903 54.840 0.082 0.000 0.867 134 L CB -0.107 42.004 42.059 0.088 0.000 1.244 134 L HN 0.399 nan 8.230 nan 0.000 0.433 135 A N 5.133 127.970 122.820 0.027 0.000 2.304 135 A HA 0.803 5.123 4.320 -0.000 0.000 0.301 135 A C -2.146 175.447 177.584 0.016 0.000 1.132 135 A CA -1.251 50.782 52.037 -0.006 0.000 0.819 135 A CB 0.025 19.124 19.000 0.166 0.000 1.094 135 A HN 0.516 nan 8.150 nan 0.000 0.492 136 P HA 0.085 nan 4.420 nan 0.000 0.258 136 P C 1.032 178.381 177.300 0.082 0.000 1.187 136 P CA 0.795 63.919 63.100 0.040 0.000 0.767 136 P CB 0.671 32.416 31.700 0.075 0.000 0.770 137 G N 1.778 110.610 108.800 0.054 0.000 2.395 137 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 137 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 137 G C 0.897 175.828 174.900 0.051 0.000 1.177 137 G CA 0.722 45.854 45.100 0.052 0.000 0.794 137 G HN 0.501 nan 8.290 nan 0.000 0.532 138 S N -1.395 114.331 115.700 0.044 0.000 2.961 138 S HA 0.280 4.750 4.470 -0.000 0.000 0.253 138 S C 2.121 176.742 174.600 0.036 0.000 1.029 138 S CA 0.516 58.740 58.200 0.039 0.000 1.087 138 S CB -0.535 62.682 63.200 0.028 0.000 0.932 138 S HN 0.497 nan 8.310 nan 0.000 0.418 139 A N 2.302 125.139 122.820 0.029 0.000 1.883 139 A HA 0.383 4.703 4.320 -0.000 0.000 0.217 139 A C 1.378 178.979 177.584 0.028 0.000 1.186 139 A CA 1.445 53.496 52.037 0.023 0.000 0.624 139 A CB -1.159 17.851 19.000 0.016 0.000 0.822 139 A HN 0.811 nan 8.150 nan 0.000 0.444 140 A N 0.103 122.944 122.820 0.034 0.000 2.545 140 A HA 0.393 4.713 4.320 -0.000 0.000 0.253 140 A C 0.187 177.800 177.584 0.049 0.000 1.074 140 A CA 0.334 52.395 52.037 0.039 0.000 0.760 140 A CB -0.176 18.851 19.000 0.044 0.000 1.005 140 A HN 0.614 nan 8.150 nan 0.000 0.506 141 Q N 1.113 120.936 119.800 0.039 0.000 2.372 141 Q HA 0.303 4.643 4.340 -0.000 0.000 0.273 141 Q C -0.759 175.263 176.000 0.037 0.000 1.078 141 Q CA -0.666 55.161 55.803 0.039 0.000 0.806 141 Q CB 2.129 30.885 28.738 0.029 0.000 1.332 141 Q HN 0.694 nan 8.270 nan 0.000 0.435 142 T N 2.761 117.339 114.554 0.040 0.000 2.761 142 T HA 0.032 4.382 4.350 -0.000 0.000 0.262 142 T C 0.012 174.727 174.700 0.025 0.000 0.968 142 T CA 0.361 62.482 62.100 0.036 0.000 1.235 142 T CB -0.485 68.405 68.868 0.037 0.000 0.925 142 T HN 0.238 nan 8.240 nan 0.000 0.545 143 N N 2.535 121.248 118.700 0.022 0.000 3.040 143 N HA 0.205 4.945 4.740 -0.000 0.000 0.305 143 N C 0.955 176.474 175.510 0.015 0.000 1.611 143 N CA 0.251 53.311 53.050 0.016 0.000 1.049 143 N CB 0.147 38.642 38.487 0.014 0.000 1.342 143 N HN 0.725 nan 8.380 nan 0.000 0.497 144 S N -0.953 114.757 115.700 0.017 0.000 1.707 144 S HA -0.266 4.203 4.470 -0.000 0.000 0.235 144 S C 0.210 174.820 174.600 0.017 0.000 0.875 144 S CA 0.815 59.023 58.200 0.015 0.000 1.437 144 S CB -1.221 61.984 63.200 0.010 0.000 1.819 144 S HN 0.354 nan 8.310 nan 0.000 0.531 145 M N 0.818 120.427 119.600 0.015 0.000 2.658 145 M HA 0.841 5.321 4.480 -0.000 0.000 0.295 145 M C -1.013 175.294 176.300 0.011 0.000 1.248 145 M CA -0.648 54.657 55.300 0.009 0.000 0.843 145 M CB 2.418 35.014 32.600 -0.007 0.000 1.749 145 M HN 0.327 nan 8.290 nan 0.000 0.464 146 V N 0.560 120.474 119.914 -0.000 0.000 2.841 146 V HA 0.611 4.730 4.120 -0.000 0.000 0.310 146 V C -1.012 175.026 176.094 -0.094 0.000 1.090 146 V CA -0.195 62.096 62.300 -0.016 0.000 0.930 146 V CB 2.640 34.492 31.823 0.048 0.000 1.014 146 V HN 0.915 nan 8.190 nan 0.000 0.425 147 T N 7.457 121.945 114.554 -0.109 0.000 2.767 147 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 147 T C -0.381 174.181 174.700 -0.230 0.000 0.973 147 T CA -0.167 61.842 62.100 -0.152 0.000 0.996 147 T CB 0.754 69.578 68.868 -0.073 0.000 0.927 147 T HN 0.474 nan 8.240 nan 0.000 0.456 148 L N 1.888 122.910 121.223 -0.335 0.000 2.313 148 L HA 0.933 5.273 4.340 -0.000 0.000 0.268 148 L C 0.666 177.419 176.870 -0.195 0.000 1.010 148 L CA -1.062 53.561 54.840 -0.361 0.000 0.814 148 L CB 1.845 43.570 42.059 -0.557 0.000 1.304 148 L HN 0.755 nan 8.230 nan 0.000 0.441 149 G N -0.658 108.150 108.800 0.014 0.000 2.690 149 G HA2 0.555 4.515 3.960 -0.000 0.000 0.293 149 G HA3 0.555 4.515 3.960 -0.000 0.000 0.293 149 G C -2.181 172.945 174.900 0.376 0.000 1.399 149 G CA -0.288 44.945 45.100 0.222 0.000 0.890 149 G HN 0.581 nan 8.290 nan 0.000 0.485 150 c N 1.236 120.066 118.600 0.383 0.000 2.432 150 c HA 0.607 5.177 4.570 -0.000 0.000 0.334 150 c C -0.650 173.537 174.090 0.162 0.000 1.155 150 c CA -0.695 55.757 56.329 0.206 0.000 1.335 150 c CB 0.268 42.779 42.510 0.001 0.000 1.964 150 c HN 0.763 nan 8.230 nan 0.000 0.444 151 L N 6.878 128.190 121.223 0.149 0.000 2.257 151 L HA 0.668 5.007 4.340 -0.000 0.000 0.290 151 L C -0.485 176.421 176.870 0.061 0.000 1.044 151 L CA 0.292 55.224 54.840 0.154 0.000 0.810 151 L CB 1.155 43.356 42.059 0.237 0.000 1.193 151 L HN 0.496 nan 8.230 nan 0.000 0.425 152 V N 5.807 125.755 119.914 0.058 0.000 2.347 152 V HA 0.520 4.640 4.120 -0.000 0.000 0.280 152 V C -0.054 176.125 176.094 0.140 0.000 1.021 152 V CA -0.694 61.607 62.300 0.002 0.000 0.847 152 V CB 1.159 32.948 31.823 -0.057 0.000 0.990 152 V HN 0.738 nan 8.190 nan 0.000 0.444 153 K N 3.109 123.559 120.400 0.083 0.000 2.464 153 K HA 0.617 4.937 4.320 -0.000 0.000 0.253 153 K C 0.439 177.116 176.600 0.128 0.000 0.933 153 K CA 0.038 56.408 56.287 0.138 0.000 0.801 153 K CB 1.967 34.551 32.500 0.140 0.000 1.271 153 K HN 0.976 nan 8.250 nan 0.000 0.430 154 G N 3.263 112.126 108.800 0.104 0.000 2.256 154 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.272 154 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.272 154 G C -0.808 174.150 174.900 0.097 0.000 1.076 154 G CA 0.898 46.034 45.100 0.059 0.000 0.882 154 G HN 0.645 nan 8.290 nan 0.000 0.497 155 Y N -2.119 118.201 120.300 0.034 0.000 2.567 155 Y HA 0.887 5.437 4.550 -0.000 0.000 0.333 155 Y C -0.487 175.564 175.900 0.252 0.000 1.106 155 Y CA -2.940 55.142 58.100 -0.030 0.000 1.157 155 Y CB 1.585 39.827 38.460 -0.364 0.000 1.277 155 Y HN 0.382 nan 8.280 nan 0.000 0.490 156 F N 3.068 123.146 119.950 0.214 0.000 2.654 156 F HA 0.600 5.127 4.527 -0.000 0.000 0.314 156 F C -2.930 173.112 175.800 0.403 0.000 1.116 156 F CA -2.010 56.164 58.000 0.290 0.000 1.017 156 F CB 2.326 41.402 39.000 0.127 0.000 1.285 156 F HN 0.445 nan 8.300 nan 0.000 0.448 157 P HA 0.265 nan 4.420 nan 0.000 0.321 157 P C -0.990 176.301 177.300 -0.014 0.000 1.304 157 P CA -0.272 62.446 63.100 -0.638 0.000 0.759 157 P CB 0.991 32.241 31.700 -0.751 0.000 1.385 158 E N 0.075 120.138 120.200 -0.228 0.000 2.390 158 E HA 0.236 4.586 4.350 -0.000 0.000 0.261 158 E C -1.755 174.795 176.600 -0.084 0.000 1.076 158 E CA -0.920 55.392 56.400 -0.147 0.000 0.905 158 E CB -0.264 29.201 29.700 -0.391 0.000 0.984 158 E HN 0.404 nan 8.360 nan 0.000 0.427 159 P HA 0.376 nan 4.420 nan 0.000 0.304 159 P C -0.936 176.361 177.300 -0.005 0.000 1.310 159 P CA -0.643 62.435 63.100 -0.037 0.000 0.796 159 P CB 1.116 32.780 31.700 -0.060 0.000 1.297 160 V N -1.000 118.861 119.914 -0.088 0.000 2.789 160 V HA 0.427 4.547 4.120 -0.000 0.000 0.311 160 V C -0.685 175.328 176.094 -0.135 0.000 1.073 160 V CA -0.334 61.854 62.300 -0.187 0.000 0.921 160 V CB 2.375 33.867 31.823 -0.551 0.000 1.009 160 V HN 0.586 nan 8.190 nan 0.000 0.426 161 T N 4.568 119.046 114.554 -0.127 0.000 2.770 161 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 161 T C -0.692 173.929 174.700 -0.132 0.000 0.988 161 T CA -0.247 61.791 62.100 -0.104 0.000 0.957 161 T CB 1.219 70.037 68.868 -0.083 0.000 0.930 161 T HN 0.417 nan 8.240 nan 0.000 0.443 162 V N 4.629 124.468 119.914 -0.125 0.000 2.417 162 V HA 0.707 4.827 4.120 -0.000 0.000 0.291 162 V C 0.458 176.453 176.094 -0.165 0.000 1.024 162 V CA -0.839 61.352 62.300 -0.183 0.000 0.861 162 V CB 1.456 33.181 31.823 -0.165 0.000 0.985 162 V HN 1.068 nan 8.190 nan 0.000 0.436 163 T N 0.247 114.657 114.554 -0.240 0.000 2.916 163 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 163 T C -1.356 173.159 174.700 -0.309 0.000 1.064 163 T CA -0.750 61.260 62.100 -0.151 0.000 1.011 163 T CB 1.847 70.675 68.868 -0.066 0.000 1.152 163 T HN 0.445 nan 8.240 nan 0.000 0.510 164 W N 0.746 122.027 121.300 -0.032 0.000 2.587 164 W HA 0.520 5.180 4.660 -0.000 0.000 0.324 164 W C -0.251 176.259 176.519 -0.016 0.000 1.040 164 W CA -0.453 56.876 57.345 -0.025 0.000 1.222 164 W CB 0.873 30.312 29.460 -0.035 0.000 1.381 164 W HN 0.784 nan 8.180 nan 0.000 0.483 165 N N 2.126 120.947 118.700 0.202 0.000 2.678 165 N HA -0.247 4.493 4.740 -0.000 0.000 0.268 165 N C 0.260 175.811 175.510 0.068 0.000 1.010 165 N CA 1.563 54.684 53.050 0.119 0.000 0.784 165 N CB -1.607 36.959 38.487 0.130 0.000 0.905 165 N HN 0.556 nan 8.380 nan 0.000 0.552 166 S N -2.456 113.261 115.700 0.028 0.000 3.402 166 S HA -0.190 4.280 4.470 -0.000 0.000 0.329 166 S C 1.493 176.102 174.600 0.016 0.000 1.194 166 S CA 1.961 60.165 58.200 0.007 0.000 0.951 166 S CB -1.474 61.731 63.200 0.009 0.000 0.975 166 S HN 1.697 nan 8.310 nan 0.000 0.574 167 G N -0.408 108.415 108.800 0.038 0.000 2.213 167 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.236 167 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.236 167 G C 0.947 175.875 174.900 0.047 0.000 0.991 167 G CA 0.903 46.028 45.100 0.041 0.000 0.629 167 G HN 1.630 nan 8.290 nan 0.000 0.517 168 S N -0.503 115.226 115.700 0.049 0.000 2.453 168 S HA 0.294 4.764 4.470 -0.000 0.000 0.231 168 S C 1.212 175.840 174.600 0.047 0.000 1.005 168 S CA 0.756 58.981 58.200 0.041 0.000 0.949 168 S CB 0.092 63.315 63.200 0.037 0.000 0.774 168 S HN 0.582 nan 8.310 nan 0.000 0.510 169 L N 3.072 124.342 121.223 0.077 0.000 2.397 169 L HA 0.330 4.670 4.340 -0.000 0.000 0.263 169 L C 0.784 177.692 176.870 0.062 0.000 1.136 169 L CA -0.290 54.588 54.840 0.064 0.000 1.019 169 L CB 0.702 42.818 42.059 0.095 0.000 1.352 169 L HN 0.476 nan 8.230 nan 0.000 0.420 170 S N -1.225 114.486 115.700 0.019 0.000 2.540 170 S HA 0.056 4.525 4.470 -0.000 0.000 0.222 170 S C 0.788 175.361 174.600 -0.046 0.000 1.008 170 S CA -0.362 57.841 58.200 0.005 0.000 0.939 170 S CB 0.501 63.706 63.200 0.009 0.000 0.865 170 S HN 0.427 nan 8.310 nan 0.000 0.499 171 S N 1.702 117.367 115.700 -0.058 0.000 2.505 171 S HA 0.481 4.951 4.470 -0.000 0.000 0.276 171 S C 1.097 175.612 174.600 -0.141 0.000 1.274 171 S CA 0.453 58.603 58.200 -0.083 0.000 1.053 171 S CB -0.255 62.908 63.200 -0.061 0.000 0.919 171 S HN 1.478 nan 8.310 nan 0.000 0.490 172 G N 3.030 111.724 108.800 -0.176 0.000 2.371 172 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.299 172 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.299 172 G C -0.040 174.641 174.900 -0.364 0.000 1.014 172 G CA 0.430 45.374 45.100 -0.260 0.000 1.097 172 G HN 1.690 nan 8.290 nan 0.000 0.512 173 V N -0.721 118.958 119.914 -0.392 0.000 2.628 173 V HA 0.881 5.001 4.120 -0.000 0.000 0.306 173 V C -0.318 175.483 176.094 -0.489 0.000 1.045 173 V CA -1.386 60.684 62.300 -0.384 0.000 0.905 173 V CB 1.925 33.634 31.823 -0.191 0.000 0.997 173 V HN 0.396 nan 8.190 nan 0.000 0.436 174 H N 2.780 121.741 119.070 -0.182 0.000 2.547 174 H HA 0.576 5.132 4.556 -0.000 0.000 0.342 174 H C -0.690 174.371 175.328 -0.444 0.000 1.048 174 H CA -0.399 55.433 56.048 -0.360 0.000 1.204 174 H CB 2.107 31.574 29.762 -0.491 0.000 1.493 174 H HN 0.811 nan 8.280 nan 0.000 0.511 175 T N 4.739 119.113 114.554 -0.300 0.000 2.786 175 T HA 0.335 4.684 4.350 -0.000 0.000 0.283 175 T C -0.101 174.428 174.700 -0.285 0.000 0.992 175 T CA -0.546 61.437 62.100 -0.194 0.000 0.954 175 T CB 0.177 69.031 68.868 -0.024 0.000 0.934 175 T HN 0.176 nan 8.240 nan 0.000 0.440 176 F N 3.795 123.811 119.950 0.110 0.000 2.385 176 F HA 0.431 4.958 4.527 -0.000 0.000 0.336 176 F C -1.787 174.060 175.800 0.078 0.000 1.100 176 F CA -2.604 55.446 58.000 0.084 0.000 1.116 176 F CB 0.222 39.268 39.000 0.076 0.000 1.166 176 F HN 0.318 nan 8.300 nan 0.000 0.511 177 P HA 0.123 nan 4.420 nan 0.000 0.266 177 P C -0.696 176.709 177.300 0.175 0.000 1.195 177 P CA -0.223 62.971 63.100 0.157 0.000 0.768 177 P CB 0.428 32.206 31.700 0.129 0.000 0.838 178 A N 2.895 125.802 122.820 0.145 0.000 2.425 178 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 178 A C -0.215 177.503 177.584 0.222 0.000 1.077 178 A CA -0.029 52.117 52.037 0.182 0.000 0.781 178 A CB 0.118 19.187 19.000 0.116 0.000 1.020 178 A HN 0.386 nan 8.150 nan 0.000 0.494 179 V N 3.014 123.077 119.914 0.248 0.000 2.588 179 V HA 0.286 4.406 4.120 -0.000 0.000 0.304 179 V C 0.154 176.340 176.094 0.154 0.000 1.042 179 V CA -0.527 61.885 62.300 0.187 0.000 0.877 179 V CB 1.543 33.429 31.823 0.104 0.000 0.996 179 V HN 0.831 nan 8.190 nan 0.000 0.425 180 L N 3.764 125.013 121.223 0.042 0.000 2.439 180 L HA 0.429 4.769 4.340 -0.000 0.000 0.269 180 L C 0.107 176.906 176.870 -0.118 0.000 1.179 180 L CA 0.318 55.029 54.840 -0.216 0.000 0.828 180 L CB 1.005 42.920 42.059 -0.240 0.000 1.106 180 L HN 0.740 nan 8.230 nan 0.000 0.467 181 Q N 2.438 122.146 119.800 -0.154 0.000 2.605 181 Q HA 0.114 4.453 4.340 -0.000 0.000 0.228 181 Q C -0.607 175.327 176.000 -0.109 0.000 0.805 181 Q CA -0.272 55.475 55.803 -0.093 0.000 0.894 181 Q CB 1.314 30.021 28.738 -0.051 0.000 1.469 181 Q HN 0.768 nan 8.270 nan 0.000 0.445 182 S N 2.805 118.441 115.700 -0.105 0.000 3.341 182 S HA -0.194 4.276 4.470 -0.000 0.000 0.414 182 S C 0.108 174.613 174.600 -0.159 0.000 0.869 182 S CA 1.140 59.273 58.200 -0.111 0.000 1.349 182 S CB -1.136 62.016 63.200 -0.080 0.000 0.938 182 S HN 1.023 nan 8.310 nan 0.000 0.615 183 D N -0.970 119.302 120.400 -0.213 0.000 3.006 183 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 183 D C 0.016 176.117 176.300 -0.331 0.000 1.116 183 D CA 2.172 55.972 54.000 -0.334 0.000 0.998 183 D CB -0.990 39.605 40.800 -0.343 0.000 1.124 183 D HN 0.885 nan 8.370 nan 0.000 0.413 184 L N -0.518 120.564 121.223 -0.234 0.000 2.354 184 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 184 L C -0.305 176.394 176.870 -0.285 0.000 1.005 184 L CA -1.068 53.671 54.840 -0.169 0.000 0.819 184 L CB 1.450 43.454 42.059 -0.091 0.000 1.311 184 L HN -0.215 nan 8.230 nan 0.000 0.423 185 Y N 0.166 120.303 120.300 -0.272 0.000 2.334 185 Y HA 0.497 5.047 4.550 -0.000 0.000 0.328 185 Y C 0.278 175.940 175.900 -0.396 0.000 1.130 185 Y CA -0.359 57.462 58.100 -0.465 0.000 1.163 185 Y CB 2.111 39.985 38.460 -0.977 0.000 1.207 185 Y HN 0.400 nan 8.280 nan 0.000 0.471 186 T N 4.987 119.578 114.554 0.061 0.000 2.876 186 T HA 0.696 5.046 4.350 -0.000 0.000 0.289 186 T C -1.400 173.434 174.700 0.222 0.000 1.014 186 T CA -0.708 61.481 62.100 0.148 0.000 0.986 186 T CB 1.401 70.332 68.868 0.105 0.000 1.021 186 T HN 0.578 nan 8.240 nan 0.000 0.458 187 L N 1.126 122.508 121.223 0.266 0.000 2.540 187 L HA 0.851 5.190 4.340 -0.000 0.000 0.256 187 L C -1.405 175.598 176.870 0.221 0.000 1.001 187 L CA -0.344 54.649 54.840 0.254 0.000 0.843 187 L CB 2.205 44.439 42.059 0.293 0.000 1.436 187 L HN 0.692 nan 8.230 nan 0.000 0.410 188 S N 1.101 116.964 115.700 0.272 0.000 2.569 188 S HA 0.756 5.225 4.470 -0.000 0.000 0.280 188 S C -1.320 173.519 174.600 0.398 0.000 1.111 188 S CA -0.597 57.789 58.200 0.311 0.000 0.887 188 S CB 1.905 65.283 63.200 0.297 0.000 1.095 188 S HN 0.679 nan 8.310 nan 0.000 0.476 189 S N 1.122 117.042 115.700 0.368 0.000 2.570 189 S HA 0.841 5.311 4.470 -0.000 0.000 0.286 189 S C -1.082 173.801 174.600 0.472 0.000 1.099 189 S CA -0.537 57.907 58.200 0.406 0.000 0.913 189 S CB 1.221 64.676 63.200 0.424 0.000 1.085 189 S HN 0.903 nan 8.310 nan 0.000 0.480 190 S N 1.616 117.507 115.700 0.318 0.000 2.548 190 S HA 0.833 5.303 4.470 -0.000 0.000 0.286 190 S C -1.279 173.175 174.600 -0.243 0.000 1.098 190 S CA -0.735 57.531 58.200 0.109 0.000 0.930 190 S CB 1.539 64.871 63.200 0.221 0.000 1.070 190 S HN 0.904 nan 8.310 nan 0.000 0.480 191 V N 1.877 121.441 119.914 -0.583 0.000 2.623 191 V HA 0.669 4.789 4.120 -0.000 0.000 0.304 191 V C -0.999 174.804 176.094 -0.486 0.000 1.054 191 V CA -0.070 61.785 62.300 -0.742 0.000 0.882 191 V CB 2.190 33.140 31.823 -1.455 0.000 1.002 191 V HN 1.126 nan 8.190 nan 0.000 0.424 192 T N 6.370 120.731 114.554 -0.322 0.000 2.758 192 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 192 T C -0.487 174.106 174.700 -0.178 0.000 0.981 192 T CA -0.280 61.695 62.100 -0.208 0.000 0.965 192 T CB 1.232 70.030 68.868 -0.117 0.000 0.927 192 T HN 0.958 nan 8.240 nan 0.000 0.448 193 V N 2.218 122.048 119.914 -0.140 0.000 2.864 193 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 193 V C -2.948 173.132 176.094 -0.023 0.000 1.073 193 V CA -3.424 58.828 62.300 -0.080 0.000 0.956 193 V CB 1.432 33.217 31.823 -0.064 0.000 1.023 193 V HN 0.468 nan 8.190 nan 0.000 0.435 194 P HA 0.058 nan 4.420 nan 0.000 0.265 194 P C 1.055 178.383 177.300 0.047 0.000 1.187 194 P CA 0.531 63.640 63.100 0.016 0.000 0.766 194 P CB 0.733 32.441 31.700 0.013 0.000 0.820 195 S N 2.121 117.851 115.700 0.050 0.000 2.419 195 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 195 S C 1.830 176.476 174.600 0.077 0.000 1.019 195 S CA 1.936 60.182 58.200 0.077 0.000 0.982 195 S CB -0.750 62.485 63.200 0.058 0.000 0.789 195 S HN 0.608 nan 8.310 nan 0.000 0.490 196 S N 0.086 115.817 115.700 0.051 0.000 2.387 196 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 196 S C 1.915 176.544 174.600 0.049 0.000 1.026 196 S CA 1.474 59.696 58.200 0.037 0.000 0.972 196 S CB -1.370 61.843 63.200 0.023 0.000 0.814 196 S HN 0.536 nan 8.310 nan 0.000 0.477 197 T N 0.574 115.171 114.554 0.072 0.000 2.544 197 T HA -0.159 4.191 4.350 -0.000 0.000 0.264 197 T C 0.250 175.040 174.700 0.150 0.000 1.096 197 T CA 1.555 63.714 62.100 0.098 0.000 1.181 197 T CB -0.489 68.440 68.868 0.100 0.000 0.864 197 T HN 0.684 nan 8.240 nan 0.000 0.415 198 W N 3.459 124.756 121.300 -0.005 0.000 2.433 198 W HA 0.415 5.075 4.660 -0.000 0.000 0.315 198 W C -2.176 174.345 176.519 0.005 0.000 1.087 198 W CA -2.392 54.955 57.345 0.003 0.000 1.205 198 W CB 1.266 30.724 29.460 -0.002 0.000 1.288 198 W HN 0.035 nan 8.180 nan 0.000 0.504 199 P HA 0.075 nan 4.420 nan 0.000 0.262 199 P C 1.023 178.093 177.300 -0.384 0.000 1.304 199 P CA 0.386 62.873 63.100 -1.022 0.000 0.859 199 P CB 0.743 31.702 31.700 -1.235 0.000 1.310 200 S N 0.043 115.631 115.700 -0.186 0.000 2.387 200 S HA -0.114 4.355 4.470 -0.000 0.000 0.230 200 S C 0.845 175.421 174.600 -0.040 0.000 1.035 200 S CA 1.231 59.377 58.200 -0.090 0.000 1.014 200 S CB -0.246 62.928 63.200 -0.043 0.000 0.836 200 S HN 0.405 nan 8.310 nan 0.000 0.466 201 E N 0.194 120.399 120.200 0.008 0.000 2.221 201 E HA 0.321 4.671 4.350 -0.000 0.000 0.268 201 E C -0.451 176.219 176.600 0.117 0.000 0.933 201 E CA -0.367 56.067 56.400 0.057 0.000 0.809 201 E CB 1.494 31.241 29.700 0.078 0.000 1.190 201 E HN 0.002 nan 8.360 nan 0.000 0.406 202 T N 0.697 115.320 114.554 0.115 0.000 2.814 202 T HA 0.207 4.557 4.350 -0.000 0.000 0.297 202 T C -0.587 174.242 174.700 0.215 0.000 0.956 202 T CA -0.466 61.731 62.100 0.163 0.000 1.123 202 T CB 0.094 69.028 68.868 0.110 0.000 0.902 202 T HN 0.121 nan 8.240 nan 0.000 0.528 203 V N 6.942 127.039 119.914 0.305 0.000 2.304 203 V HA 0.393 4.513 4.120 -0.000 0.000 0.278 203 V C 0.742 177.016 176.094 0.300 0.000 1.018 203 V CA -0.864 61.610 62.300 0.290 0.000 0.814 203 V CB 0.953 32.923 31.823 0.244 0.000 1.021 203 V HN 1.112 nan 8.190 nan 0.000 0.440 204 T N 1.247 115.943 114.554 0.236 0.000 2.907 204 T HA 0.463 4.813 4.350 -0.000 0.000 0.284 204 T C -0.207 174.510 174.700 0.028 0.000 1.004 204 T CA -0.632 61.549 62.100 0.134 0.000 1.063 204 T CB 1.523 70.427 68.868 0.060 0.000 0.992 204 T HN 0.667 nan 8.240 nan 0.000 0.483 205 c N 4.229 122.699 118.600 -0.218 0.000 2.281 205 c HA 0.620 5.190 4.570 -0.000 0.000 0.325 205 c C -0.434 173.393 174.090 -0.437 0.000 1.282 205 c CA -0.701 55.201 56.329 -0.712 0.000 1.640 205 c CB -1.461 40.567 42.510 -0.802 0.000 2.288 205 c HN 0.980 nan 8.230 nan 0.000 0.507 206 N N 4.231 122.667 118.700 -0.440 0.000 2.511 206 N HA 0.511 5.251 4.740 -0.000 0.000 0.249 206 N C -1.202 174.155 175.510 -0.256 0.000 0.971 206 N CA -0.471 52.423 53.050 -0.261 0.000 0.938 206 N CB 1.716 40.100 38.487 -0.172 0.000 1.131 206 N HN 0.481 nan 8.380 nan 0.000 0.505 207 V N 1.341 121.127 119.914 -0.214 0.000 2.357 207 V HA 0.721 4.841 4.120 -0.000 0.000 0.284 207 V C -0.067 175.941 176.094 -0.143 0.000 1.018 207 V CA -0.869 61.311 62.300 -0.199 0.000 0.841 207 V CB 1.020 32.714 31.823 -0.215 0.000 0.991 207 V HN 0.730 nan 8.190 nan 0.000 0.437 208 A N 3.466 126.210 122.820 -0.126 0.000 2.304 208 A HA 0.621 4.940 4.320 -0.000 0.000 0.323 208 A C -0.359 177.189 177.584 -0.060 0.000 1.195 208 A CA -0.465 51.522 52.037 -0.085 0.000 0.826 208 A CB 0.453 19.405 19.000 -0.079 0.000 1.184 208 A HN 0.963 nan 8.150 nan 0.000 0.496 209 H N 4.914 123.894 119.070 -0.151 0.000 2.645 209 H HA 0.259 4.815 4.556 -0.000 0.000 0.257 209 H C -2.134 173.142 175.328 -0.086 0.000 1.269 209 H CA -1.907 54.050 56.048 -0.151 0.000 1.409 209 H CB 1.255 30.919 29.762 -0.163 0.000 1.434 209 H HN 0.391 nan 8.280 nan 0.000 0.505 210 P HA -0.221 nan 4.420 nan 0.000 0.217 210 P C 1.439 178.560 177.300 -0.298 0.000 1.158 210 P CA 2.141 65.100 63.100 -0.236 0.000 0.887 210 P CB 0.154 31.743 31.700 -0.185 0.000 0.792 211 A N -0.330 122.189 122.820 -0.501 0.000 1.978 211 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 211 A C 2.078 179.540 177.584 -0.202 0.000 1.170 211 A CA 2.312 54.143 52.037 -0.344 0.000 0.636 211 A CB -1.319 17.478 19.000 -0.338 0.000 0.810 211 A HN 0.387 nan 8.150 nan 0.000 0.448 212 S N -2.197 113.376 115.700 -0.213 0.000 2.554 212 S HA 0.313 4.783 4.470 -0.000 0.000 0.226 212 S C 0.476 175.082 174.600 0.010 0.000 0.980 212 S CA 0.605 58.824 58.200 0.032 0.000 0.939 212 S CB -0.247 63.106 63.200 0.255 0.000 0.832 212 S HN 0.671 nan 8.310 nan 0.000 0.486 213 S N 1.214 116.882 115.700 -0.053 0.000 3.631 213 S HA -0.125 4.345 4.470 -0.000 0.000 0.366 213 S C -0.091 174.502 174.600 -0.011 0.000 0.993 213 S CA 0.956 59.133 58.200 -0.038 0.000 1.167 213 S CB -2.059 61.125 63.200 -0.027 0.000 0.909 213 S HN 0.785 nan 8.310 nan 0.000 0.478 214 T N 1.856 116.413 114.554 0.005 0.000 2.824 214 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 214 T C -0.204 174.489 174.700 -0.010 0.000 0.993 214 T CA -0.689 61.420 62.100 0.015 0.000 0.967 214 T CB 1.637 70.537 68.868 0.055 0.000 0.960 214 T HN 0.192 nan 8.240 nan 0.000 0.441 215 K N 2.115 122.499 120.400 -0.027 0.000 2.426 215 K HA 0.697 5.017 4.320 -0.000 0.000 0.254 215 K C -1.270 175.298 176.600 -0.053 0.000 0.936 215 K CA -0.713 55.546 56.287 -0.047 0.000 0.801 215 K CB 2.116 34.588 32.500 -0.046 0.000 1.139 215 K HN 0.309 nan 8.250 nan 0.000 0.424 216 V N 2.644 122.512 119.914 -0.076 0.000 2.540 216 V HA 0.326 4.445 4.120 -0.000 0.000 0.302 216 V C -0.837 175.200 176.094 -0.095 0.000 1.035 216 V CA -1.000 61.253 62.300 -0.078 0.000 0.873 216 V CB 1.870 33.639 31.823 -0.090 0.000 0.992 216 V HN 0.710 nan 8.190 nan 0.000 0.428 217 D N 3.461 123.819 120.400 -0.070 0.000 2.217 217 D HA 0.533 5.173 4.640 -0.000 0.000 0.243 217 D C -0.485 175.784 176.300 -0.051 0.000 1.054 217 D CA -0.555 53.403 54.000 -0.071 0.000 0.838 217 D CB 2.587 43.361 40.800 -0.043 0.000 1.162 217 D HN 0.357 nan 8.370 nan 0.000 0.472 218 K N 1.463 121.826 120.400 -0.062 0.000 2.604 218 K HA 0.169 4.489 4.320 -0.000 0.000 0.247 218 K C -0.618 176.001 176.600 0.032 0.000 0.956 218 K CA -0.614 55.663 56.287 -0.017 0.000 0.896 218 K CB 1.234 33.714 32.500 -0.034 0.000 1.131 218 K HN 0.093 nan 8.250 nan 0.000 0.440 219 K N 4.689 125.131 120.400 0.071 0.000 2.383 219 K HA 0.161 4.481 4.320 -0.000 0.000 0.286 219 K C -0.299 176.407 176.600 0.176 0.000 1.051 219 K CA -0.325 56.039 56.287 0.128 0.000 0.974 219 K CB 0.383 32.952 32.500 0.115 0.000 0.968 219 K HN 0.694 nan 8.250 nan 0.000 0.475 220 I N 5.573 126.292 120.570 0.247 0.000 2.352 220 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 220 I C -0.744 175.676 176.117 0.505 0.000 1.036 220 I CA -0.586 60.886 61.300 0.286 0.000 1.336 220 I CB 0.817 38.921 38.000 0.173 0.000 1.407 220 I HN 0.373 nan 8.210 nan 0.000 0.497 221 V N 4.752 124.921 119.914 0.426 0.000 2.823 221 V HA 0.765 4.885 4.120 -0.000 0.000 0.312 221 V C -2.634 173.713 176.094 0.422 0.000 1.072 221 V CA -1.802 60.736 62.300 0.397 0.000 0.937 221 V CB 1.057 32.991 31.823 0.185 0.000 1.013 221 V HN 0.680 nan 8.190 nan 0.000 0.430 222 P HA 0.493 nan 4.420 nan 0.000 0.275 222 P C -1.196 176.204 177.300 0.166 0.000 1.266 222 P CA -0.507 62.768 63.100 0.292 0.000 0.793 222 P CB 0.271 31.985 31.700 0.024 0.000 1.074 223 R N 0.063 120.650 120.500 0.145 0.000 2.507 223 R HA 0.678 5.018 4.340 -0.000 0.000 0.298 223 R C -1.504 174.835 176.300 0.065 0.000 1.087 223 R CA -0.661 55.494 56.100 0.093 0.000 0.917 223 R CB 1.116 31.471 30.300 0.092 0.000 1.173 223 R HN 0.304 nan 8.270 nan 0.000 0.472 224 D N 3.714 124.140 120.400 0.043 0.000 2.484 224 D HA 0.280 4.920 4.640 -0.000 0.000 0.206 224 D C -1.095 175.217 176.300 0.020 0.000 1.322 224 D CA -0.134 53.884 54.000 0.030 0.000 0.913 224 D CB 1.693 42.509 40.800 0.027 0.000 1.559 224 D HN 0.874 nan 8.370 nan 0.000 0.565 225 C N 0.000 119.311 119.300 0.018 0.000 2.653 225 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 225 C CA 0.000 59.026 59.018 0.013 0.000 1.963 225 C CB 0.000 27.748 27.740 0.014 0.000 2.134 225 C HN 0.000 nan 8.230 nan 0.000 0.568