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 2z5g_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRANDAPIV LLHGLTGWGR EEMFGFKYWG GVRGDIEQWL NDNGYRTYTL DATA SEQUENCE AVGPLSSNWD RACEAYAQLV GGTVDYGAAH AAKHGHARFG RTYPGLLPEL DATA SEQUENCE KRGGRIHIIA HSQGGQTARM LVSLLENGSQ EEREYAKAHN VSLSPLFEGG DATA SEQUENCE HHFVLSVTTI ATPHDGTTLV NMVDFTDRFF DLQKAVLEAA AVASNVPYTS DATA SEQUENCE QVYDFKLDQW GLRRQPGESF DHYFERLKRS PVWTSTDTAR YDLSVSGAEK DATA SEQUENCE LNQWVQASPN TYYLSFSTER TYRGALTGNH YPELGMNAFS AVVCAPFLGS DATA SEQUENCE YRNPTLGIDD RWLENDGIVN TVSMNGPKRG SSDRIVPYDG TLKKGVWNDM DATA SEQUENCE GTYNVDHLEI IGVDPNPSFD IRAFYLRLAE QLASLQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 L N 1.586 122.818 121.223 0.014 0.000 2.325 3 L HA 0.591 4.930 4.340 -0.003 0.000 0.279 3 L C 0.849 177.729 176.870 0.016 0.000 1.054 3 L CA -0.836 54.012 54.840 0.013 0.000 0.804 3 L CB 1.105 43.170 42.059 0.009 0.000 1.200 3 L HN 0.785 nan 8.230 nan 0.000 0.436 4 R N 1.861 122.374 120.500 0.021 0.000 2.491 4 R HA 0.354 4.692 4.340 -0.003 0.000 0.283 4 R C 0.218 176.532 176.300 0.023 0.000 1.072 4 R CA 0.384 56.503 56.100 0.031 0.000 1.048 4 R CB 0.935 31.255 30.300 0.033 0.000 0.983 4 R HN 0.829 nan 8.270 nan 0.000 0.450 5 A N 3.704 126.538 122.820 0.024 0.000 2.508 5 A HA 0.137 4.455 4.320 -0.003 0.000 0.250 5 A C -0.680 176.927 177.584 0.038 0.000 1.208 5 A CA -0.035 52.016 52.037 0.023 0.000 0.960 5 A CB -0.084 18.922 19.000 0.010 0.000 1.099 5 A HN 0.898 nan 8.150 nan 0.000 0.542 6 N N -1.703 117.031 118.700 0.057 0.000 2.823 6 N HA 0.357 5.096 4.740 -0.003 0.000 0.251 6 N C -1.580 173.978 175.510 0.079 0.000 1.392 6 N CA -0.598 52.493 53.050 0.068 0.000 0.864 6 N CB 0.727 39.272 38.487 0.095 0.000 1.481 6 N HN -0.183 nan 8.380 nan 0.000 0.508 7 D N -0.518 119.914 120.400 0.053 0.000 2.538 7 D HA 0.248 4.886 4.640 -0.003 0.000 0.231 7 D C -0.290 176.034 176.300 0.040 0.000 1.229 7 D CA -0.149 53.880 54.000 0.049 0.000 0.828 7 D CB 0.597 41.410 40.800 0.022 0.000 1.035 7 D HN 0.710 nan 8.370 nan 0.000 0.495 8 A N 2.071 124.904 122.820 0.022 0.000 2.450 8 A HA 0.408 4.727 4.320 -0.003 0.000 0.255 8 A C -2.266 175.342 177.584 0.040 0.000 1.096 8 A CA -0.726 51.258 52.037 -0.089 0.000 0.778 8 A CB 0.154 18.883 19.000 -0.452 0.000 1.031 8 A HN -0.085 nan 8.150 nan 0.000 0.494 9 P HA 0.311 nan 4.420 nan 0.000 0.274 9 P C -0.588 176.797 177.300 0.142 0.000 1.237 9 P CA -0.086 63.096 63.100 0.137 0.000 0.793 9 P CB 0.543 32.361 31.700 0.195 0.000 0.977 10 I N 1.129 121.792 120.570 0.154 0.000 2.385 10 I HA 0.274 4.442 4.170 -0.003 0.000 0.294 10 I C -0.383 175.766 176.117 0.053 0.000 0.988 10 I CA -0.760 60.598 61.300 0.095 0.000 1.265 10 I CB 1.422 39.427 38.000 0.007 0.000 1.388 10 I HN -0.057 nan 8.210 nan 0.000 0.480 11 V N 7.199 127.114 119.914 0.001 0.000 2.444 11 V HA 0.367 4.485 4.120 -0.003 0.000 0.294 11 V C 0.011 176.014 176.094 -0.152 0.000 1.022 11 V CA -0.628 61.648 62.300 -0.039 0.000 0.850 11 V CB 1.634 33.441 31.823 -0.027 0.000 0.992 11 V HN 0.465 nan 8.190 nan 0.000 0.426 12 L N 5.619 126.669 121.223 -0.289 0.000 2.305 12 L HA 0.521 4.859 4.340 -0.003 0.000 0.281 12 L C -0.577 176.210 176.870 -0.138 0.000 1.085 12 L CA -0.391 54.113 54.840 -0.560 0.000 0.813 12 L CB 1.198 42.515 42.059 -1.237 0.000 1.157 12 L HN 0.431 nan 8.230 nan 0.000 0.436 13 L N 4.120 125.424 121.223 0.134 0.000 2.406 13 L HA 0.374 4.712 4.340 -0.003 0.000 0.270 13 L C -0.090 176.990 176.870 0.351 0.000 0.982 13 L CA -0.319 54.629 54.840 0.180 0.000 0.843 13 L CB 0.985 43.076 42.059 0.053 0.000 1.225 13 L HN 0.621 nan 8.230 nan 0.000 0.412 14 H N 2.381 121.549 119.070 0.164 0.000 2.703 14 H HA 0.727 5.282 4.556 -0.003 0.000 0.377 14 H C 0.515 175.784 175.328 -0.099 0.000 1.392 14 H CA 0.042 55.898 56.048 -0.321 0.000 1.458 14 H CB 0.371 29.372 29.762 -1.268 0.000 1.529 14 H HN 0.611 nan 8.280 nan 0.000 0.619 15 G N -0.622 108.263 108.800 0.141 0.000 3.075 15 G HA2 0.160 4.119 3.960 -0.003 0.000 0.156 15 G HA3 0.160 4.119 3.960 -0.003 0.000 0.156 15 G C 0.888 175.962 174.900 0.290 0.000 1.403 15 G CA -0.354 44.861 45.100 0.192 0.000 1.033 15 G HN 0.978 nan 8.290 nan 0.000 0.589 16 L N -0.828 120.573 121.223 0.296 0.000 2.642 16 L HA 0.243 4.582 4.340 -0.003 0.000 0.236 16 L C 0.542 177.621 176.870 0.348 0.000 1.169 16 L CA 1.444 56.498 54.840 0.356 0.000 0.851 16 L CB -0.484 41.827 42.059 0.419 0.000 0.968 16 L HN 0.363 nan 8.230 nan 0.000 0.453 17 T N -0.728 114.010 114.554 0.308 0.000 2.894 17 T HA 0.735 5.083 4.350 -0.003 0.000 0.309 17 T C -0.621 174.039 174.700 -0.067 0.000 1.208 17 T CA 0.113 62.386 62.100 0.289 0.000 1.016 17 T CB 1.899 70.998 68.868 0.386 0.000 1.192 17 T HN 0.569 nan 8.240 nan 0.000 0.491 18 G N 1.709 110.312 108.800 -0.328 0.000 2.352 18 G HA2 0.447 4.406 3.960 -0.003 0.000 0.303 18 G HA3 0.447 4.406 3.960 -0.003 0.000 0.303 18 G C -2.165 172.160 174.900 -0.957 0.000 1.593 18 G CA -0.135 44.085 45.100 -1.467 0.000 0.963 18 G HN 1.163 nan 8.290 nan 0.000 0.685 19 W N -0.197 120.658 121.300 -0.743 0.000 3.059 19 W HA 0.766 5.424 4.660 -0.003 0.000 0.329 19 W C 0.427 176.826 176.519 -0.200 0.000 1.246 19 W CA -1.091 56.001 57.345 -0.422 0.000 1.190 19 W CB 0.436 29.594 29.460 -0.503 0.000 1.423 19 W HN 1.350 nan 8.180 nan 0.000 0.571 20 G N 1.148 110.020 108.800 0.121 0.000 2.664 20 G HA2 0.197 4.155 3.960 -0.003 0.000 0.242 20 G HA3 0.197 4.155 3.960 -0.003 0.000 0.242 20 G C 0.548 175.533 174.900 0.142 0.000 1.225 20 G CA -0.635 44.526 45.100 0.101 0.000 0.849 20 G HN 0.740 nan 8.290 nan 0.000 0.581 21 R N -0.247 120.302 120.500 0.081 0.000 2.127 21 R HA -0.085 4.254 4.340 -0.003 0.000 0.238 21 R C 1.814 178.168 176.300 0.090 0.000 1.134 21 R CA 1.553 57.695 56.100 0.071 0.000 0.975 21 R CB 0.044 30.357 30.300 0.022 0.000 0.865 21 R HN 0.522 nan 8.270 nan 0.000 0.447 22 E N 0.039 120.286 120.200 0.078 0.000 2.479 22 E HA 0.048 4.397 4.350 -0.003 0.000 0.193 22 E C -0.242 176.371 176.600 0.021 0.000 1.049 22 E CA 0.234 56.664 56.400 0.049 0.000 0.870 22 E CB 0.317 30.037 29.700 0.033 0.000 0.944 22 E HN 0.301 nan 8.360 nan 0.000 0.492 23 E N 0.115 120.356 120.200 0.068 0.000 2.342 23 E HA 0.158 4.506 4.350 -0.003 0.000 0.257 23 E C 0.258 176.757 176.600 -0.169 0.000 1.150 23 E CA -0.427 55.950 56.400 -0.039 0.000 0.926 23 E CB 0.492 30.227 29.700 0.060 0.000 1.074 23 E HN -0.075 nan 8.360 nan 0.000 0.449 24 M N 0.767 120.097 119.600 -0.449 0.000 2.461 24 M HA -0.225 4.253 4.480 -0.003 0.000 0.203 24 M C -0.559 175.685 176.300 -0.093 0.000 0.428 24 M CA 0.681 55.692 55.300 -0.481 0.000 0.509 24 M CB -1.959 30.130 32.600 -0.853 0.000 1.851 24 M HN 0.724 nan 8.290 nan 0.000 0.834 25 F N -0.753 119.140 119.950 -0.095 0.000 3.084 25 F HA -0.193 4.332 4.527 -0.003 0.000 0.286 25 F C 1.404 177.222 175.800 0.030 0.000 0.855 25 F CA 2.113 60.091 58.000 -0.037 0.000 1.091 25 F CB -2.278 36.682 39.000 -0.067 0.000 1.177 25 F HN 0.686 nan 8.300 nan 0.000 0.542 26 G N -1.131 107.757 108.800 0.148 0.000 2.217 26 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.246 26 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.246 26 G C 0.217 175.235 174.900 0.197 0.000 0.990 26 G CA -0.175 45.015 45.100 0.150 0.000 0.627 26 G HN 0.667 nan 8.290 nan 0.000 0.522 27 F N 4.012 124.027 119.950 0.108 0.000 2.538 27 F HA 0.470 4.995 4.527 -0.003 0.000 0.382 27 F C 0.828 176.806 175.800 0.297 0.000 1.069 27 F CA -0.466 57.614 58.000 0.133 0.000 1.138 27 F CB 0.459 39.503 39.000 0.073 0.000 1.068 27 F HN -0.078 nan 8.300 nan 0.000 0.556 28 K N 7.081 127.317 120.400 -0.274 0.000 2.298 28 K HA -0.048 4.271 4.320 -0.003 0.000 0.280 28 K C 0.470 176.839 176.600 -0.385 0.000 1.032 28 K CA -0.200 55.964 56.287 -0.206 0.000 0.958 28 K CB 0.735 33.080 32.500 -0.259 0.000 0.978 28 K HN 0.824 nan 8.250 nan 0.000 0.472 29 Y N 1.831 121.781 120.300 -0.584 0.000 2.200 29 Y HA -0.121 4.428 4.550 -0.002 0.000 0.290 29 Y C 0.174 175.616 175.900 -0.765 0.000 1.137 29 Y CA 1.165 58.705 58.100 -0.934 0.000 1.163 29 Y CB 0.197 37.737 38.460 -1.534 0.000 0.988 29 Y HN 0.535 nan 8.280 nan 0.000 0.518 30 W N 1.524 122.621 121.300 -0.338 0.000 2.072 30 W HA 0.432 5.090 4.660 -0.003 0.000 0.413 30 W C 0.791 176.976 176.519 -0.556 0.000 0.865 30 W CA 0.677 57.765 57.345 -0.429 0.000 1.579 30 W CB 0.596 29.855 29.460 -0.335 0.000 1.720 30 W HN 0.416 nan 8.180 nan 0.000 0.301 31 G N 0.186 108.736 108.800 -0.417 0.000 3.514 31 G HA2 0.046 4.005 3.960 -0.003 0.000 0.197 31 G HA3 0.046 4.005 3.960 -0.003 0.000 0.197 31 G C 0.968 175.650 174.900 -0.363 0.000 1.098 31 G CA -0.173 44.666 45.100 -0.435 0.000 0.884 31 G HN 1.004 nan 8.290 nan 0.000 0.433 32 G N -0.057 108.402 108.800 -0.569 0.000 2.672 32 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.324 32 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.324 32 G C 1.799 176.502 174.900 -0.328 0.000 1.286 32 G CA 3.056 47.703 45.100 -0.756 0.000 1.004 32 G HN 1.981 nan 8.290 nan 0.000 0.548 33 V N -1.078 118.880 119.914 0.073 0.000 3.305 33 V HA 0.183 4.301 4.120 -0.003 0.000 0.269 33 V C 2.443 178.606 176.094 0.115 0.000 1.157 33 V CA 2.328 64.739 62.300 0.186 0.000 1.157 33 V CB -0.300 31.654 31.823 0.219 0.000 0.772 33 V HN 0.547 nan 8.190 nan 0.000 0.498 34 R N 1.334 121.887 120.500 0.089 0.000 2.210 34 R HA 0.493 4.831 4.340 -0.003 0.000 0.203 34 R C 1.119 177.585 176.300 0.277 0.000 1.010 34 R CA 0.930 57.141 56.100 0.184 0.000 1.008 34 R CB 0.074 30.523 30.300 0.248 0.000 0.923 34 R HN 0.728 nan 8.270 nan 0.000 0.469 35 G N 0.129 108.969 108.800 0.068 0.000 2.347 35 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.224 35 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.224 35 G C -1.853 172.778 174.900 -0.448 0.000 1.318 35 G CA -0.389 44.703 45.100 -0.013 0.000 1.016 35 G HN 0.061 nan 8.290 nan 0.000 0.469 36 D N 0.610 120.538 120.400 -0.787 0.000 2.446 36 D HA 0.518 5.157 4.640 -0.003 0.000 0.251 36 D C 1.615 177.065 176.300 -1.417 0.000 1.137 36 D CA -0.589 52.920 54.000 -0.819 0.000 0.890 36 D CB 0.864 41.393 40.800 -0.450 0.000 1.071 36 D HN 0.342 nan 8.370 nan 0.000 0.528 37 I N 1.992 121.816 120.570 -1.242 0.000 2.163 37 I HA -0.217 3.951 4.170 -0.003 0.000 0.243 37 I C 2.300 178.119 176.117 -0.497 0.000 1.085 37 I CA 0.864 61.578 61.300 -0.977 0.000 1.347 37 I CB 0.014 37.621 38.000 -0.654 0.000 1.044 37 I HN 0.508 nan 8.210 nan 0.000 0.408 38 E N 0.777 120.724 120.200 -0.421 0.000 2.097 38 E HA -0.342 4.007 4.350 -0.003 0.000 0.196 38 E C 2.189 178.663 176.600 -0.210 0.000 1.000 38 E CA 1.672 57.895 56.400 -0.295 0.000 0.804 38 E CB -0.003 29.535 29.700 -0.270 0.000 0.740 38 E HN 0.324 nan 8.360 nan 0.000 0.454 39 Q N -0.113 119.538 119.800 -0.247 0.000 2.124 39 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 39 Q C 1.665 177.687 176.000 0.037 0.000 0.977 39 Q CA 1.819 57.546 55.803 -0.128 0.000 0.850 39 Q CB -0.373 28.281 28.738 -0.140 0.000 0.901 39 Q HN 0.434 nan 8.270 nan 0.000 0.429 40 W N 0.220 121.488 121.300 -0.052 0.000 2.355 40 W HA -0.104 4.555 4.660 -0.003 0.000 0.309 40 W C 1.908 178.430 176.519 0.006 0.000 1.206 40 W CA 0.654 57.985 57.345 -0.024 0.000 1.284 40 W CB -1.152 28.296 29.460 -0.021 0.000 1.145 40 W HN 0.218 nan 8.180 nan 0.000 0.502 41 L N 0.282 121.640 121.223 0.226 0.000 2.017 41 L HA -0.242 4.097 4.340 -0.003 0.000 0.208 41 L C 2.336 179.303 176.870 0.162 0.000 1.073 41 L CA 1.348 56.309 54.840 0.201 0.000 0.745 41 L CB -1.078 41.024 42.059 0.070 0.000 0.894 41 L HN -0.017 nan 8.230 nan 0.000 0.432 42 N N 0.062 118.787 118.700 0.041 0.000 2.120 42 N HA -0.180 4.558 4.740 -0.003 0.000 0.188 42 N C 1.368 176.873 175.510 -0.008 0.000 1.024 42 N CA 1.428 54.465 53.050 -0.021 0.000 0.852 42 N CB -0.305 38.128 38.487 -0.090 0.000 1.003 42 N HN 0.295 nan 8.380 nan 0.000 0.424 43 D N 0.510 120.929 120.400 0.032 0.000 2.350 43 D HA -0.026 4.612 4.640 -0.003 0.000 0.216 43 D C 0.673 176.981 176.300 0.013 0.000 0.968 43 D CA 0.637 54.654 54.000 0.029 0.000 0.894 43 D CB -0.189 40.655 40.800 0.073 0.000 0.909 43 D HN 0.236 nan 8.370 nan 0.000 0.520 44 N N -0.681 118.037 118.700 0.030 0.000 2.238 44 N HA 0.144 4.882 4.740 -0.003 0.000 0.222 44 N C 0.906 176.271 175.510 -0.241 0.000 1.133 44 N CA 0.417 53.456 53.050 -0.020 0.000 0.854 44 N CB 1.588 40.150 38.487 0.125 0.000 1.041 44 N HN 0.146 nan 8.380 nan 0.000 0.510 45 G N 0.686 109.347 108.800 -0.232 0.000 2.157 45 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.239 45 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.239 45 G C -0.587 174.044 174.900 -0.448 0.000 0.982 45 G CA -0.232 44.650 45.100 -0.364 0.000 0.650 45 G HN 0.327 nan 8.290 nan 0.000 0.527 46 Y N 0.448 120.729 120.300 -0.031 0.000 2.491 46 Y HA 0.680 5.228 4.550 -0.003 0.000 0.334 46 Y C 0.803 176.667 175.900 -0.061 0.000 0.969 46 Y CA -1.477 56.603 58.100 -0.033 0.000 1.241 46 Y CB 0.988 39.429 38.460 -0.032 0.000 1.105 46 Y HN 0.152 nan 8.280 nan 0.000 0.503 47 R N 1.955 122.486 120.500 0.051 0.000 2.480 47 R HA 0.240 4.579 4.340 -0.003 0.000 0.303 47 R C -0.826 175.436 176.300 -0.063 0.000 0.985 47 R CA 0.454 56.524 56.100 -0.049 0.000 1.051 47 R CB -0.212 30.084 30.300 -0.006 0.000 0.935 47 R HN 0.602 nan 8.270 nan 0.000 0.410 48 T N 4.685 119.094 114.554 -0.243 0.000 2.912 48 T HA 0.488 4.837 4.350 -0.003 0.000 0.299 48 T C -1.262 173.176 174.700 -0.438 0.000 1.052 48 T CA -0.425 61.546 62.100 -0.215 0.000 0.996 48 T CB 0.782 69.552 68.868 -0.163 0.000 1.070 48 T HN 0.377 nan 8.240 nan 0.000 0.465 49 Y N 0.206 120.427 120.300 -0.132 0.000 2.630 49 Y HA 0.714 5.263 4.550 -0.003 0.000 0.337 49 Y C 0.581 176.376 175.900 -0.176 0.000 1.051 49 Y CA -0.952 57.068 58.100 -0.133 0.000 1.121 49 Y CB 2.044 40.434 38.460 -0.116 0.000 1.299 49 Y HN 0.469 nan 8.280 nan 0.000 0.498 50 T N 2.519 117.092 114.554 0.032 0.000 2.881 50 T HA 0.593 4.941 4.350 -0.003 0.000 0.290 50 T C -0.873 173.828 174.700 0.001 0.000 1.000 50 T CA -0.686 61.390 62.100 -0.039 0.000 0.978 50 T CB 0.726 69.567 68.868 -0.045 0.000 0.997 50 T HN 0.326 nan 8.240 nan 0.000 0.443 51 L N 2.019 123.242 121.223 0.000 0.000 2.344 51 L HA 0.881 5.219 4.340 -0.003 0.000 0.272 51 L C 0.016 176.938 176.870 0.087 0.000 1.035 51 L CA -1.105 53.730 54.840 -0.009 0.000 0.807 51 L CB 1.483 43.510 42.059 -0.054 0.000 1.237 51 L HN 0.740 nan 8.230 nan 0.000 0.442 52 A N 2.366 125.243 122.820 0.095 0.000 2.457 52 A HA 0.688 5.006 4.320 -0.003 0.000 0.283 52 A C -0.709 177.028 177.584 0.254 0.000 1.166 52 A CA -0.497 51.679 52.037 0.232 0.000 0.740 52 A CB 1.197 20.278 19.000 0.135 0.000 1.181 52 A HN 0.475 nan 8.150 nan 0.000 0.446 53 V N -0.130 120.037 119.914 0.421 0.000 3.181 53 V HA 0.975 5.093 4.120 -0.003 0.000 0.314 53 V C 0.671 176.980 176.094 0.359 0.000 1.173 53 V CA -0.551 61.918 62.300 0.280 0.000 1.052 53 V CB 1.044 32.947 31.823 0.132 0.000 1.123 53 V HN 1.389 nan 8.190 nan 0.000 0.454 54 G N 1.580 110.568 108.800 0.313 0.000 2.248 54 G HA2 0.344 4.302 3.960 -0.003 0.000 0.260 54 G HA3 0.344 4.302 3.960 -0.003 0.000 0.260 54 G C -0.995 174.110 174.900 0.341 0.000 1.214 54 G CA -0.191 45.105 45.100 0.325 0.000 0.979 54 G HN 0.784 nan 8.290 nan 0.000 0.454 55 P HA -0.090 nan 4.420 nan 0.000 0.219 55 P C 1.398 178.910 177.300 0.354 0.000 1.150 55 P CA 0.907 64.200 63.100 0.323 0.000 0.814 55 P CB 0.317 32.116 31.700 0.166 0.000 0.787 56 L N -1.434 120.025 121.223 0.394 0.000 2.640 56 L HA 0.181 4.520 4.340 -0.003 0.000 0.230 56 L C 1.038 178.090 176.870 0.303 0.000 1.123 56 L CA -0.029 55.036 54.840 0.376 0.000 0.900 56 L CB -0.206 42.115 42.059 0.438 0.000 1.146 56 L HN -0.160 nan 8.230 nan 0.000 0.484 57 S N 0.358 116.246 115.700 0.314 0.000 2.614 57 S HA 0.221 4.690 4.470 -0.003 0.000 0.265 57 S C 0.635 175.391 174.600 0.260 0.000 1.303 57 S CA -0.618 57.764 58.200 0.303 0.000 1.000 57 S CB 1.287 64.671 63.200 0.308 0.000 0.935 57 S HN 0.377 nan 8.310 nan 0.000 0.551 58 S N 1.568 117.432 115.700 0.274 0.000 2.576 58 S HA 0.121 4.589 4.470 -0.003 0.000 0.272 58 S C 0.949 175.722 174.600 0.288 0.000 1.352 58 S CA -0.553 57.811 58.200 0.273 0.000 1.021 58 S CB 0.176 63.561 63.200 0.308 0.000 0.887 58 S HN 0.664 nan 8.310 nan 0.000 0.542 59 N N 0.656 119.525 118.700 0.281 0.000 2.223 59 N HA -0.108 4.630 4.740 -0.003 0.000 0.185 59 N C 1.413 177.111 175.510 0.312 0.000 1.016 59 N CA 1.172 54.373 53.050 0.251 0.000 0.863 59 N CB -0.338 38.277 38.487 0.214 0.000 0.983 59 N HN 0.877 nan 8.380 nan 0.000 0.429 60 W N 2.759 124.187 121.300 0.213 0.000 2.354 60 W HA -0.184 4.475 4.660 -0.003 0.000 0.315 60 W C 0.964 177.590 176.519 0.179 0.000 1.206 60 W CA 1.387 58.854 57.345 0.203 0.000 1.290 60 W CB -0.402 29.149 29.460 0.152 0.000 1.152 60 W HN 0.036 nan 8.180 nan 0.000 0.489 61 D N -0.103 120.590 120.400 0.488 0.000 2.104 61 D HA -0.184 4.454 4.640 -0.003 0.000 0.194 61 D C 2.254 178.789 176.300 0.392 0.000 0.994 61 D CA 1.855 56.148 54.000 0.488 0.000 0.830 61 D CB -0.530 40.425 40.800 0.258 0.000 0.959 61 D HN 0.189 nan 8.370 nan 0.000 0.452 62 R N 0.448 121.111 120.500 0.271 0.000 2.096 62 R HA -0.005 4.334 4.340 -0.003 0.000 0.235 62 R C 2.238 178.601 176.300 0.105 0.000 1.127 62 R CA 1.278 57.489 56.100 0.185 0.000 0.968 62 R CB -0.253 30.134 30.300 0.145 0.000 0.861 62 R HN 0.125 nan 8.270 nan 0.000 0.440 63 A N 0.284 123.146 122.820 0.069 0.000 1.930 63 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 63 A C 2.283 179.837 177.584 -0.050 0.000 1.175 63 A CA 1.266 53.295 52.037 -0.013 0.000 0.627 63 A CB -0.682 18.277 19.000 -0.068 0.000 0.815 63 A HN 0.443 nan 8.150 nan 0.000 0.443 64 C N -0.696 118.558 119.300 -0.077 0.000 2.440 64 C HA -0.051 4.407 4.460 -0.003 0.000 0.278 64 C C 2.632 177.614 174.990 -0.014 0.000 1.295 64 C CA 1.099 60.052 59.018 -0.109 0.000 1.738 64 C CB -1.209 26.454 27.740 -0.128 0.000 1.987 64 C HN 0.686 nan 8.230 nan 0.000 0.492 65 E N 1.067 121.296 120.200 0.049 0.000 2.072 65 E HA -0.132 4.217 4.350 -0.003 0.000 0.191 65 E C 2.383 178.968 176.600 -0.024 0.000 0.985 65 E CA 1.306 57.749 56.400 0.072 0.000 0.801 65 E CB -0.257 29.546 29.700 0.172 0.000 0.750 65 E HN 0.642 nan 8.360 nan 0.000 0.452 66 A N 0.822 123.635 122.820 -0.012 0.000 1.908 66 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 66 A C 2.062 179.620 177.584 -0.043 0.000 1.181 66 A CA 1.549 53.554 52.037 -0.052 0.000 0.627 66 A CB -0.860 18.134 19.000 -0.010 0.000 0.818 66 A HN 0.413 nan 8.150 nan 0.000 0.445 67 Y N 0.756 120.993 120.300 -0.105 0.000 2.081 67 Y HA -0.193 4.355 4.550 -0.003 0.000 0.280 67 Y C 2.693 178.531 175.900 -0.104 0.000 1.163 67 Y CA 1.601 59.648 58.100 -0.088 0.000 1.135 67 Y CB -0.791 37.576 38.460 -0.155 0.000 0.970 67 Y HN 0.305 nan 8.280 nan 0.000 0.498 68 A N 0.102 122.829 122.820 -0.154 0.000 1.908 68 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 68 A C 2.134 179.574 177.584 -0.240 0.000 1.181 68 A CA 1.988 53.924 52.037 -0.168 0.000 0.627 68 A CB -0.834 18.232 19.000 0.110 0.000 0.818 68 A HN 0.705 nan 8.150 nan 0.000 0.445 69 Q N -0.767 118.774 119.800 -0.431 0.000 2.226 69 Q HA -0.050 4.288 4.340 -0.003 0.000 0.204 69 Q C 1.960 177.732 176.000 -0.380 0.000 0.975 69 Q CA 1.094 56.516 55.803 -0.635 0.000 0.866 69 Q CB -0.214 28.089 28.738 -0.725 0.000 0.915 69 Q HN 0.704 nan 8.270 nan 0.000 0.440 70 L N -0.551 120.465 121.223 -0.346 0.000 2.071 70 L HA -0.078 4.260 4.340 -0.003 0.000 0.201 70 L C 2.247 178.874 176.870 -0.405 0.000 1.076 70 L CA 0.771 55.395 54.840 -0.359 0.000 0.755 70 L CB -0.309 41.568 42.059 -0.304 0.000 0.915 70 L HN 0.159 nan 8.230 nan 0.000 0.445 71 V N -2.690 116.934 119.914 -0.484 0.000 3.406 71 V HA 0.430 4.549 4.120 -0.003 0.000 0.263 71 V C 0.875 176.778 176.094 -0.318 0.000 1.172 71 V CA 0.212 62.241 62.300 -0.452 0.000 1.140 71 V CB -0.999 30.474 31.823 -0.584 0.000 0.784 71 V HN 0.509 nan 8.190 nan 0.000 0.467 72 G N -1.232 107.408 108.800 -0.266 0.000 2.690 72 G HA2 0.449 4.407 3.960 -0.003 0.000 0.686 72 G HA3 0.449 4.407 3.960 -0.003 0.000 0.686 72 G C 0.174 175.016 174.900 -0.097 0.000 1.277 72 G CA -0.417 44.609 45.100 -0.124 0.000 0.799 72 G HN 2.391 nan 8.290 nan 0.000 0.613 73 G N -1.245 107.546 108.800 -0.015 0.000 2.422 73 G HA2 0.497 4.455 3.960 -0.003 0.000 0.607 73 G HA3 0.497 4.455 3.960 -0.003 0.000 0.607 73 G C -0.243 174.673 174.900 0.027 0.000 1.270 73 G CA 0.430 45.523 45.100 -0.012 0.000 0.992 73 G HN 1.993 nan 8.290 nan 0.000 0.499 74 T N 0.842 115.407 114.554 0.018 0.000 2.767 74 T HA 0.519 4.867 4.350 -0.003 0.000 0.288 74 T C 0.842 175.608 174.700 0.110 0.000 0.963 74 T CA -0.161 61.958 62.100 0.031 0.000 1.019 74 T CB 1.489 70.341 68.868 -0.028 0.000 0.923 74 T HN 0.983 nan 8.240 nan 0.000 0.468 75 V N 4.111 124.081 119.914 0.095 0.000 2.644 75 V HA 0.021 4.140 4.120 -0.003 0.000 0.305 75 V C 0.538 176.619 176.094 -0.022 0.000 1.053 75 V CA 0.415 62.713 62.300 -0.003 0.000 1.186 75 V CB 0.270 32.032 31.823 -0.101 0.000 0.895 75 V HN 0.837 nan 8.190 nan 0.000 0.490 76 D N 3.667 124.016 120.400 -0.084 0.000 2.505 76 D HA 0.292 4.931 4.640 -0.003 0.000 0.250 76 D C -0.038 176.228 176.300 -0.057 0.000 1.164 76 D CA -0.495 53.492 54.000 -0.022 0.000 0.870 76 D CB 1.108 42.016 40.800 0.181 0.000 1.160 76 D HN 0.425 nan 8.370 nan 0.000 0.549 77 Y N 2.149 122.561 120.300 0.187 0.000 2.546 77 Y HA 0.306 4.854 4.550 -0.003 0.000 0.287 77 Y C 1.585 177.748 175.900 0.438 0.000 1.158 77 Y CA 0.668 58.970 58.100 0.337 0.000 1.307 77 Y CB 0.101 38.799 38.460 0.397 0.000 1.036 77 Y HN 0.617 nan 8.280 nan 0.000 0.532 78 G N -0.370 108.650 108.800 0.367 0.000 3.209 78 G HA2 0.088 4.046 3.960 -0.003 0.000 0.686 78 G HA3 0.088 4.046 3.960 -0.003 0.000 0.686 78 G C 0.646 175.489 174.900 -0.095 0.000 1.065 78 G CA -0.513 44.654 45.100 0.112 0.000 0.812 78 G HN 0.437 nan 8.290 nan 0.000 0.573 79 A N 1.861 124.555 122.820 -0.210 0.000 1.902 79 A HA 0.280 4.598 4.320 -0.003 0.000 0.217 79 A C 2.883 180.016 177.584 -0.752 0.000 1.181 79 A CA 3.156 54.986 52.037 -0.345 0.000 0.623 79 A CB -0.688 18.222 19.000 -0.150 0.000 0.818 79 A HN 2.484 nan 8.150 nan 0.000 0.443 80 A N -0.913 121.266 122.820 -1.068 0.000 1.855 80 A HA -0.143 4.175 4.320 -0.003 0.000 0.215 80 A C 2.020 179.192 177.584 -0.686 0.000 1.191 80 A CA 2.039 53.313 52.037 -1.271 0.000 0.613 80 A CB -0.988 17.460 19.000 -0.920 0.000 0.829 80 A HN 0.785 nan 8.150 nan 0.000 0.442 81 H N -0.050 118.675 119.070 -0.576 0.000 2.290 81 H HA -0.055 4.500 4.556 -0.003 0.000 0.298 81 H C 2.207 177.274 175.328 -0.435 0.000 1.087 81 H CA 2.437 58.195 56.048 -0.483 0.000 1.291 81 H CB -0.287 29.223 29.762 -0.421 0.000 1.369 81 H HN 0.390 nan 8.280 nan 0.000 0.492 82 A N 0.843 123.483 122.820 -0.300 0.000 1.908 82 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 82 A C 2.614 179.898 177.584 -0.499 0.000 1.181 82 A CA 2.082 53.814 52.037 -0.507 0.000 0.627 82 A CB -1.466 17.382 19.000 -0.254 0.000 0.818 82 A HN 0.670 nan 8.150 nan 0.000 0.445 83 A N -0.538 122.034 122.820 -0.414 0.000 1.930 83 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 83 A C 2.123 179.493 177.584 -0.357 0.000 1.175 83 A CA 1.926 53.772 52.037 -0.318 0.000 0.627 83 A CB -0.403 18.439 19.000 -0.262 0.000 0.815 83 A HN 0.578 nan 8.150 nan 0.000 0.443 84 K N -1.262 118.832 120.400 -0.510 0.000 2.097 84 K HA -0.165 4.153 4.320 -0.003 0.000 0.205 84 K C 1.559 177.748 176.600 -0.686 0.000 1.050 84 K CA 1.490 57.410 56.287 -0.612 0.000 0.938 84 K CB -0.192 31.821 32.500 -0.811 0.000 0.718 84 K HN 0.630 nan 8.250 nan 0.000 0.442 85 H N -1.401 117.398 119.070 -0.452 0.000 2.592 85 H HA 0.158 4.712 4.556 -0.002 0.000 0.265 85 H C 0.726 175.987 175.328 -0.111 0.000 0.955 85 H CA 0.872 56.749 56.048 -0.285 0.000 1.175 85 H CB 1.027 30.569 29.762 -0.367 0.000 1.433 85 H HN 0.492 nan 8.280 nan 0.000 0.537 86 G N 2.030 110.734 108.800 -0.159 0.000 2.248 86 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.252 86 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.252 86 G C -0.300 174.582 174.900 -0.029 0.000 1.085 86 G CA 0.519 45.600 45.100 -0.032 0.000 0.845 86 G HN 0.720 nan 8.290 nan 0.000 0.494 87 H N -2.300 116.597 119.070 -0.288 0.000 2.949 87 H HA 0.880 5.435 4.556 -0.002 0.000 0.356 87 H C 0.302 175.479 175.328 -0.252 0.000 1.212 87 H CA -0.497 55.281 56.048 -0.449 0.000 1.136 87 H CB 0.790 29.781 29.762 -1.285 0.000 1.869 87 H HN 0.968 nan 8.280 nan 0.000 0.556 88 A N 1.116 124.008 122.820 0.121 0.000 2.531 88 A HA 0.110 4.428 4.320 -0.003 0.000 0.236 88 A C 1.627 179.374 177.584 0.272 0.000 1.062 88 A CA 0.317 52.454 52.037 0.167 0.000 0.760 88 A CB -0.100 19.008 19.000 0.180 0.000 0.995 88 A HN 0.918 nan 8.150 nan 0.000 0.501 89 R N 0.885 121.449 120.500 0.106 0.000 2.093 89 R HA 0.045 4.383 4.340 -0.003 0.000 0.224 89 R C -0.611 175.643 176.300 -0.076 0.000 1.101 89 R CA 0.780 56.852 56.100 -0.047 0.000 0.979 89 R CB -0.041 30.012 30.300 -0.412 0.000 0.877 89 R HN 0.610 nan 8.270 nan 0.000 0.441 90 F N -0.582 119.510 119.950 0.237 0.000 2.458 90 F HA 0.521 5.046 4.527 -0.004 0.000 0.330 90 F C 1.017 176.913 175.800 0.160 0.000 1.082 90 F CA -0.455 57.627 58.000 0.137 0.000 0.995 90 F CB 1.852 40.904 39.000 0.087 0.000 1.170 90 F HN 0.037 nan 8.300 nan 0.000 0.478 91 G N 1.691 110.649 108.800 0.263 0.000 3.247 91 G HA2 0.474 4.433 3.960 -0.003 0.000 0.163 91 G HA3 0.474 4.433 3.960 -0.003 0.000 0.163 91 G C -0.416 174.550 174.900 0.110 0.000 1.206 91 G CA -0.911 44.321 45.100 0.219 0.000 0.918 91 G HN 0.451 nan 8.290 nan 0.000 0.625 92 R N -0.492 120.033 120.500 0.042 0.000 2.637 92 R HA 0.501 4.839 4.340 -0.003 0.000 0.269 92 R C -0.606 175.530 176.300 -0.273 0.000 1.089 92 R CA 0.020 56.035 56.100 -0.142 0.000 1.177 92 R CB 0.561 30.703 30.300 -0.263 0.000 1.091 92 R HN 0.337 nan 8.270 nan 0.000 0.540 93 T N 1.477 115.803 114.554 -0.380 0.000 2.823 93 T HA 0.438 4.786 4.350 -0.003 0.000 0.279 93 T C -1.115 173.292 174.700 -0.490 0.000 0.998 93 T CA -0.471 61.446 62.100 -0.304 0.000 0.994 93 T CB 0.547 69.320 68.868 -0.158 0.000 0.960 93 T HN 0.280 nan 8.240 nan 0.000 0.448 94 Y N 2.408 122.686 120.300 -0.036 0.000 2.499 94 Y HA 0.381 4.929 4.550 -0.003 0.000 0.347 94 Y C -1.623 174.237 175.900 -0.066 0.000 0.987 94 Y CA -2.419 55.653 58.100 -0.046 0.000 1.044 94 Y CB 1.775 40.199 38.460 -0.060 0.000 1.245 94 Y HN 0.380 nan 8.280 nan 0.000 0.461 95 P HA 0.113 nan 4.420 nan 0.000 0.227 95 P C 0.029 177.317 177.300 -0.020 0.000 1.161 95 P CA 1.240 64.352 63.100 0.019 0.000 0.788 95 P CB 0.792 32.501 31.700 0.015 0.000 0.822 96 G N 0.173 108.961 108.800 -0.020 0.000 3.209 96 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.686 96 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.686 96 G C 0.180 174.983 174.900 -0.161 0.000 1.065 96 G CA -0.506 44.519 45.100 -0.125 0.000 0.812 96 G HN 0.151 nan 8.290 nan 0.000 0.573 97 L N 1.228 122.309 121.223 -0.238 0.000 2.109 97 L HA 0.224 4.563 4.340 -0.003 0.000 0.207 97 L C 1.448 178.075 176.870 -0.405 0.000 1.086 97 L CA 1.122 55.776 54.840 -0.311 0.000 0.760 97 L CB -0.108 41.699 42.059 -0.419 0.000 0.910 97 L HN 0.500 nan 8.230 nan 0.000 0.437 98 L N -0.636 120.341 121.223 -0.409 0.000 2.502 98 L HA 0.242 4.580 4.340 -0.003 0.000 0.249 98 L C -1.972 174.691 176.870 -0.346 0.000 1.446 98 L CA -1.048 53.556 54.840 -0.393 0.000 0.887 98 L CB 1.215 42.984 42.059 -0.483 0.000 1.126 98 L HN -0.190 nan 8.230 nan 0.000 0.509 99 P HA -0.188 nan 4.420 nan 0.000 0.221 99 P C 1.340 178.514 177.300 -0.210 0.000 1.145 99 P CA 0.953 63.916 63.100 -0.228 0.000 0.795 99 P CB 0.206 31.811 31.700 -0.159 0.000 0.775 100 E N 0.274 120.355 120.200 -0.198 0.000 2.401 100 E HA -0.139 4.209 4.350 -0.003 0.000 0.199 100 E C 1.588 178.073 176.600 -0.191 0.000 1.023 100 E CA 0.784 57.089 56.400 -0.159 0.000 0.859 100 E CB -1.140 28.481 29.700 -0.131 0.000 0.780 100 E HN 0.325 nan 8.360 nan 0.000 0.523 101 L N 0.455 121.486 121.223 -0.319 0.000 2.450 101 L HA -0.079 4.259 4.340 -0.003 0.000 0.224 101 L C 2.029 178.768 176.870 -0.219 0.000 1.149 101 L CA 1.040 55.612 54.840 -0.447 0.000 0.816 101 L CB -0.234 41.197 42.059 -1.046 0.000 0.932 101 L HN 0.043 nan 8.230 nan 0.000 0.449 102 K N -0.055 120.259 120.400 -0.143 0.000 2.417 102 K HA 0.118 4.436 4.320 -0.003 0.000 0.196 102 K C 0.774 177.376 176.600 0.004 0.000 1.023 102 K CA 0.123 56.394 56.287 -0.026 0.000 1.122 102 K CB 0.371 32.843 32.500 -0.048 0.000 0.850 102 K HN 0.210 nan 8.250 nan 0.000 0.521 103 R N -0.644 119.844 120.500 -0.020 0.000 2.615 103 R HA 0.125 4.463 4.340 -0.003 0.000 0.448 103 R C 0.302 176.606 176.300 0.006 0.000 1.009 103 R CA 0.171 56.270 56.100 -0.002 0.000 1.111 103 R CB 1.474 31.762 30.300 -0.020 0.000 1.461 103 R HN 0.303 nan 8.270 nan 0.000 0.587 104 G N -0.246 108.568 108.800 0.025 0.000 2.352 104 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.204 104 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.204 104 G C 0.562 175.474 174.900 0.019 0.000 1.004 104 G CA -0.470 44.651 45.100 0.035 0.000 0.648 104 G HN 0.478 nan 8.290 nan 0.000 0.491 105 G N 0.045 108.825 108.800 -0.034 0.000 2.716 105 G HA2 0.551 4.510 3.960 -0.003 0.000 0.251 105 G HA3 0.551 4.510 3.960 -0.003 0.000 0.251 105 G C 0.085 174.962 174.900 -0.038 0.000 1.224 105 G CA 0.409 45.471 45.100 -0.064 0.000 0.891 105 G HN 0.714 nan 8.290 nan 0.000 0.561 106 R N -1.445 119.017 120.500 -0.064 0.000 2.799 106 R HA 0.648 4.986 4.340 -0.003 0.000 0.270 106 R C -0.405 175.819 176.300 -0.126 0.000 1.010 106 R CA -0.751 55.331 56.100 -0.030 0.000 0.916 106 R CB 1.975 32.253 30.300 -0.036 0.000 1.228 106 R HN 0.700 nan 8.270 nan 0.000 0.469 107 I N -3.176 117.326 120.570 -0.112 0.000 3.191 107 I HA 0.603 4.772 4.170 -0.003 0.000 0.313 107 I C -0.954 175.014 176.117 -0.247 0.000 1.193 107 I CA -1.121 60.078 61.300 -0.169 0.000 0.968 107 I CB 2.582 40.540 38.000 -0.069 0.000 1.262 107 I HN 0.392 nan 8.210 nan 0.000 0.456 108 H N 2.370 121.444 119.070 0.007 0.000 2.569 108 H HA 0.669 5.223 4.556 -0.003 0.000 0.357 108 H C -1.106 174.208 175.328 -0.023 0.000 1.153 108 H CA -0.625 55.412 56.048 -0.018 0.000 1.193 108 H CB 2.765 32.503 29.762 -0.040 0.000 1.602 108 H HN 0.480 nan 8.280 nan 0.000 0.523 109 I N 3.490 124.123 120.570 0.104 0.000 2.436 109 I HA 0.280 4.448 4.170 -0.003 0.000 0.289 109 I C -0.192 175.956 176.117 0.051 0.000 1.010 109 I CA -0.441 60.890 61.300 0.052 0.000 1.098 109 I CB 1.899 39.933 38.000 0.056 0.000 1.266 109 I HN 0.272 nan 8.210 nan 0.000 0.434 110 I N 5.812 126.379 120.570 -0.005 0.000 2.354 110 I HA 0.567 4.735 4.170 -0.003 0.000 0.286 110 I C 0.022 176.216 176.117 0.128 0.000 1.007 110 I CA -0.290 61.028 61.300 0.030 0.000 1.167 110 I CB 1.581 39.519 38.000 -0.105 0.000 1.320 110 I HN 0.599 nan 8.210 nan 0.000 0.458 111 A N 6.371 129.376 122.820 0.308 0.000 2.355 111 A HA 0.624 4.943 4.320 -0.003 0.000 0.324 111 A C -1.213 176.693 177.584 0.538 0.000 1.117 111 A CA -0.474 51.820 52.037 0.427 0.000 0.785 111 A CB 1.356 20.518 19.000 0.270 0.000 1.254 111 A HN 0.795 nan 8.150 nan 0.000 0.453 112 H N 1.431 120.748 119.070 0.411 0.000 2.622 112 H HA 0.581 5.136 4.556 -0.003 0.000 0.363 112 H C 0.606 176.001 175.328 0.112 0.000 1.151 112 H CA 0.650 56.815 56.048 0.194 0.000 1.184 112 H CB 1.839 31.570 29.762 -0.053 0.000 1.643 112 H HN 1.263 nan 8.280 nan 0.000 0.531 113 S N 2.350 117.680 115.700 -0.617 0.000 3.762 113 S HA -0.368 4.100 4.470 -0.003 0.000 0.627 113 S C 1.572 176.131 174.600 -0.067 0.000 2.389 113 S CA 1.861 59.872 58.200 -0.315 0.000 3.978 113 S CB -1.288 61.775 63.200 -0.229 0.000 0.234 113 S HN 0.914 nan 8.310 nan 0.000 0.960 114 Q N 0.903 120.720 119.800 0.029 0.000 2.364 114 Q HA 0.025 4.363 4.340 -0.003 0.000 0.209 114 Q C 2.071 178.093 176.000 0.037 0.000 0.977 114 Q CA 1.646 57.471 55.803 0.037 0.000 0.885 114 Q CB -1.030 27.766 28.738 0.098 0.000 0.941 114 Q HN 0.767 nan 8.270 nan 0.000 0.464 115 G N -0.506 108.322 108.800 0.047 0.000 2.462 115 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.220 115 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.220 115 G C 1.178 176.139 174.900 0.102 0.000 1.121 115 G CA 0.631 45.766 45.100 0.058 0.000 0.758 115 G HN 0.517 nan 8.290 nan 0.000 0.559 116 G N 0.043 108.900 108.800 0.094 0.000 2.408 116 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.217 116 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.217 116 G C 1.759 176.769 174.900 0.185 0.000 1.150 116 G CA 0.900 46.097 45.100 0.161 0.000 0.776 116 G HN 0.515 nan 8.290 nan 0.000 0.542 117 Q N -0.214 119.628 119.800 0.070 0.000 2.083 117 Q HA -0.062 4.277 4.340 -0.003 0.000 0.198 117 Q C 2.847 178.909 176.000 0.103 0.000 0.969 117 Q CA 1.588 57.447 55.803 0.092 0.000 0.838 117 Q CB -0.232 28.531 28.738 0.042 0.000 0.900 117 Q HN 0.406 nan 8.270 nan 0.000 0.436 118 T N 1.029 115.637 114.554 0.091 0.000 2.746 118 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 118 T C 1.935 176.683 174.700 0.080 0.000 1.039 118 T CA 1.233 63.380 62.100 0.079 0.000 1.142 118 T CB -0.280 68.619 68.868 0.052 0.000 0.866 118 T HN 0.380 nan 8.240 nan 0.000 0.444 119 A N 1.789 124.677 122.820 0.112 0.000 1.902 119 A HA -0.119 4.200 4.320 -0.003 0.000 0.217 119 A C 2.392 180.060 177.584 0.139 0.000 1.181 119 A CA 1.440 53.549 52.037 0.120 0.000 0.623 119 A CB -0.496 18.601 19.000 0.161 0.000 0.818 119 A HN 0.408 nan 8.150 nan 0.000 0.443 120 R N -1.431 119.198 120.500 0.214 0.000 2.073 120 R HA -0.083 4.256 4.340 -0.003 0.000 0.234 120 R C 2.354 178.697 176.300 0.071 0.000 1.134 120 R CA 1.723 57.966 56.100 0.238 0.000 0.952 120 R CB -0.373 30.103 30.300 0.294 0.000 0.850 120 R HN 0.639 nan 8.270 nan 0.000 0.433 121 M N 0.497 120.099 119.600 0.003 0.000 2.117 121 M HA -0.149 4.330 4.480 -0.003 0.000 0.262 121 M C 2.053 178.329 176.300 -0.039 0.000 1.065 121 M CA 1.335 56.583 55.300 -0.087 0.000 1.114 121 M CB -0.024 32.556 32.600 -0.032 0.000 1.361 121 M HN 0.163 nan 8.290 nan 0.000 0.408 122 L N 0.022 121.233 121.223 -0.020 0.000 2.042 122 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 122 L C 2.066 178.880 176.870 -0.092 0.000 1.076 122 L CA 1.628 56.431 54.840 -0.061 0.000 0.749 122 L CB -0.752 41.292 42.059 -0.026 0.000 0.893 122 L HN 0.144 nan 8.230 nan 0.000 0.432 123 V N -1.117 118.769 119.914 -0.047 0.000 2.295 123 V HA -0.287 3.831 4.120 -0.003 0.000 0.246 123 V C 2.755 178.835 176.094 -0.023 0.000 1.049 123 V CA 1.869 64.136 62.300 -0.054 0.000 1.024 123 V CB -0.866 30.971 31.823 0.024 0.000 0.648 123 V HN 0.644 nan 8.190 nan 0.000 0.447 124 S N -0.412 115.293 115.700 0.009 0.000 2.359 124 S HA -0.157 4.311 4.470 -0.003 0.000 0.224 124 S C 1.939 176.591 174.600 0.088 0.000 1.035 124 S CA 1.766 59.995 58.200 0.049 0.000 1.018 124 S CB -0.328 62.870 63.200 -0.004 0.000 0.876 124 S HN 0.502 nan 8.310 nan 0.000 0.448 125 L N 0.833 122.091 121.223 0.058 0.000 2.093 125 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 125 L C 2.462 179.292 176.870 -0.067 0.000 1.085 125 L CA 0.908 55.772 54.840 0.039 0.000 0.755 125 L CB -0.504 41.510 42.059 -0.076 0.000 0.904 125 L HN 0.339 nan 8.230 nan 0.000 0.435 126 L N -0.716 120.415 121.223 -0.153 0.000 2.017 126 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 126 L C 2.782 179.610 176.870 -0.071 0.000 1.073 126 L CA 1.178 55.892 54.840 -0.210 0.000 0.745 126 L CB -0.464 41.347 42.059 -0.412 0.000 0.894 126 L HN 0.279 nan 8.230 nan 0.000 0.432 127 E N 0.119 120.309 120.200 -0.017 0.000 2.028 127 E HA -0.114 4.234 4.350 -0.003 0.000 0.190 127 E C 1.568 178.210 176.600 0.071 0.000 0.984 127 E CA 1.094 57.536 56.400 0.070 0.000 0.800 127 E CB -0.112 29.645 29.700 0.095 0.000 0.758 127 E HN 0.571 nan 8.360 nan 0.000 0.448 128 N N -0.310 118.444 118.700 0.089 0.000 2.220 128 N HA 0.086 4.824 4.740 -0.003 0.000 0.195 128 N C 1.128 176.717 175.510 0.131 0.000 1.123 128 N CA 0.734 53.850 53.050 0.111 0.000 0.874 128 N CB 1.655 40.229 38.487 0.145 0.000 0.995 128 N HN 0.117 nan 8.380 nan 0.000 0.498 129 G N 1.332 110.214 108.800 0.136 0.000 2.575 129 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.267 129 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.267 129 G C -0.477 174.586 174.900 0.273 0.000 1.264 129 G CA 0.180 45.395 45.100 0.192 0.000 0.935 129 G HN 0.394 nan 8.290 nan 0.000 0.568 130 S N -0.964 114.911 115.700 0.291 0.000 2.779 130 S HA 0.502 4.971 4.470 -0.003 0.000 0.293 130 S C 0.774 175.438 174.600 0.107 0.000 1.150 130 S CA 0.801 59.125 58.200 0.206 0.000 1.057 130 S CB 1.489 64.816 63.200 0.212 0.000 1.021 130 S HN 0.925 nan 8.310 nan 0.000 0.485 131 Q N 2.893 122.737 119.800 0.073 0.000 2.135 131 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 131 Q C 1.606 177.618 176.000 0.021 0.000 0.981 131 Q CA 2.138 57.970 55.803 0.049 0.000 0.856 131 Q CB -0.121 28.639 28.738 0.036 0.000 0.902 131 Q HN 0.925 nan 8.270 nan 0.000 0.425 132 E N -0.292 119.893 120.200 -0.025 0.000 2.051 132 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 132 E C 1.795 178.371 176.600 -0.041 0.000 0.991 132 E CA 1.242 57.610 56.400 -0.053 0.000 0.799 132 E CB 0.134 29.748 29.700 -0.142 0.000 0.748 132 E HN 0.335 nan 8.360 nan 0.000 0.449 133 E N 0.442 120.578 120.200 -0.107 0.000 2.150 133 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 133 E C 2.175 178.794 176.600 0.032 0.000 0.985 133 E CA 0.715 57.024 56.400 -0.152 0.000 0.814 133 E CB -0.151 29.255 29.700 -0.491 0.000 0.752 133 E HN 0.298 nan 8.360 nan 0.000 0.466 134 R N 0.714 121.256 120.500 0.069 0.000 2.066 134 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 134 R C 2.292 178.656 176.300 0.106 0.000 1.131 134 R CA 1.274 57.438 56.100 0.107 0.000 0.955 134 R CB -0.169 30.192 30.300 0.100 0.000 0.851 134 R HN 0.273 nan 8.270 nan 0.000 0.432 135 E N -0.376 119.879 120.200 0.091 0.000 2.106 135 E HA -0.226 4.123 4.350 -0.003 0.000 0.192 135 E C 1.761 178.438 176.600 0.129 0.000 0.984 135 E CA 1.057 57.509 56.400 0.087 0.000 0.806 135 E CB -0.189 29.549 29.700 0.063 0.000 0.750 135 E HN 0.342 nan 8.360 nan 0.000 0.458 136 Y N 1.422 121.735 120.300 0.021 0.000 2.224 136 Y HA -0.182 4.367 4.550 -0.001 0.000 0.289 136 Y C 2.275 178.232 175.900 0.096 0.000 1.146 136 Y CA 1.225 59.351 58.100 0.042 0.000 1.182 136 Y CB -0.246 38.152 38.460 -0.104 0.000 0.983 136 Y HN -0.007 nan 8.280 nan 0.000 0.524 137 A N 0.138 123.124 122.820 0.276 0.000 1.933 137 A HA -0.205 4.114 4.320 -0.003 0.000 0.218 137 A C 2.288 179.950 177.584 0.131 0.000 1.175 137 A CA 1.903 54.068 52.037 0.213 0.000 0.628 137 A CB -0.669 18.440 19.000 0.181 0.000 0.814 137 A HN 0.499 nan 8.150 nan 0.000 0.444 138 K N -0.461 119.997 120.400 0.097 0.000 2.031 138 K HA 0.012 4.331 4.320 -0.003 0.000 0.205 138 K C 2.143 178.747 176.600 0.007 0.000 1.049 138 K CA 1.064 57.382 56.287 0.051 0.000 0.939 138 K CB -0.299 32.226 32.500 0.043 0.000 0.717 138 K HN 0.337 nan 8.250 nan 0.000 0.438 139 A N 0.304 123.117 122.820 -0.012 0.000 1.969 139 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 139 A C 1.150 178.563 177.584 -0.284 0.000 1.169 139 A CA 1.501 53.458 52.037 -0.133 0.000 0.635 139 A CB -0.556 18.358 19.000 -0.145 0.000 0.810 139 A HN 0.452 nan 8.150 nan 0.000 0.445 140 H N -2.013 116.915 119.070 -0.236 0.000 2.586 140 H HA 0.184 4.739 4.556 -0.001 0.000 0.273 140 H C 0.487 175.772 175.328 -0.071 0.000 0.997 140 H CA 0.215 56.137 56.048 -0.210 0.000 1.177 140 H CB 0.043 29.574 29.762 -0.385 0.000 1.471 140 H HN 0.560 nan 8.280 nan 0.000 0.538 141 N N 0.504 119.236 118.700 0.054 0.000 2.725 141 N HA -0.165 4.573 4.740 -0.003 0.000 0.251 141 N C -0.783 174.787 175.510 0.101 0.000 1.031 141 N CA 0.767 53.854 53.050 0.062 0.000 0.720 141 N CB -1.174 37.331 38.487 0.031 0.000 0.930 141 N HN 0.248 nan 8.380 nan 0.000 0.543 142 V N -2.287 117.710 119.914 0.138 0.000 2.919 142 V HA 0.862 4.981 4.120 -0.003 0.000 0.316 142 V C 0.907 177.101 176.094 0.166 0.000 1.077 142 V CA -0.406 61.992 62.300 0.163 0.000 0.977 142 V CB 1.580 33.524 31.823 0.202 0.000 1.039 142 V HN 0.467 nan 8.190 nan 0.000 0.441 143 S N 2.268 118.076 115.700 0.181 0.000 2.580 143 S HA 0.557 5.025 4.470 -0.003 0.000 0.266 143 S C -0.517 174.207 174.600 0.206 0.000 1.354 143 S CA -0.260 58.051 58.200 0.185 0.000 1.008 143 S CB 0.935 64.259 63.200 0.206 0.000 0.898 143 S HN 1.373 nan 8.310 nan 0.000 0.555 144 L N 1.341 122.685 121.223 0.201 0.000 2.410 144 L HA 0.578 4.916 4.340 -0.003 0.000 0.270 144 L C -0.031 176.975 176.870 0.226 0.000 0.983 144 L CA -0.203 54.781 54.840 0.239 0.000 0.822 144 L CB 2.080 44.269 42.059 0.217 0.000 1.285 144 L HN 0.926 nan 8.230 nan 0.000 0.409 145 S N 4.977 120.838 115.700 0.269 0.000 2.549 145 S HA 0.321 4.789 4.470 -0.003 0.000 0.283 145 S C -1.713 172.852 174.600 -0.059 0.000 1.320 145 S CA -0.699 57.542 58.200 0.068 0.000 1.058 145 S CB 0.907 64.028 63.200 -0.132 0.000 0.882 145 S HN 0.648 nan 8.310 nan 0.000 0.498 146 P HA -0.095 nan 4.420 nan 0.000 0.218 146 P C 1.429 178.543 177.300 -0.311 0.000 1.146 146 P CA 0.430 63.482 63.100 -0.080 0.000 0.813 146 P CB 0.063 31.726 31.700 -0.062 0.000 0.778 147 L N -1.543 119.233 121.223 -0.746 0.000 2.127 147 L HA -0.126 4.212 4.340 -0.003 0.000 0.211 147 L C 1.502 178.000 176.870 -0.620 0.000 1.089 147 L CA 1.935 56.135 54.840 -1.067 0.000 0.757 147 L CB -1.168 39.882 42.059 -1.681 0.000 0.899 147 L HN -0.108 nan 8.230 nan 0.000 0.434 148 F N -0.665 119.202 119.950 -0.139 0.000 2.765 148 F HA 0.143 4.669 4.527 -0.002 0.000 0.302 148 F C 2.140 177.961 175.800 0.035 0.000 1.111 148 F CA 0.026 58.008 58.000 -0.031 0.000 1.359 148 F CB -0.682 38.329 39.000 0.017 0.000 1.097 148 F HN 0.184 nan 8.300 nan 0.000 0.577 149 E N 0.389 120.697 120.200 0.180 0.000 2.152 149 E HA 0.209 4.558 4.350 -0.003 0.000 0.192 149 E C 1.576 178.224 176.600 0.080 0.000 0.983 149 E CA 0.614 57.105 56.400 0.152 0.000 0.818 149 E CB -0.181 29.632 29.700 0.189 0.000 0.758 149 E HN 0.354 nan 8.360 nan 0.000 0.467 150 G N -0.666 108.189 108.800 0.090 0.000 2.698 150 G HA2 -0.126 3.833 3.960 -0.003 0.000 0.225 150 G HA3 -0.126 3.833 3.960 -0.003 0.000 0.225 150 G C 0.650 175.417 174.900 -0.221 0.000 1.345 150 G CA -0.423 44.681 45.100 0.008 0.000 0.871 150 G HN 0.694 nan 8.290 nan 0.000 0.540 151 G N -1.581 107.119 108.800 -0.168 0.000 2.200 151 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.267 151 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.267 151 G C 0.349 174.834 174.900 -0.691 0.000 0.993 151 G CA 2.052 46.993 45.100 -0.265 0.000 0.701 151 G HN 1.731 nan 8.290 nan 0.000 0.524 152 H N 0.139 118.944 119.070 -0.442 0.000 2.499 152 H HA 0.762 5.316 4.556 -0.003 0.000 0.340 152 H C 0.213 175.118 175.328 -0.706 0.000 1.148 152 H CA -0.465 55.226 56.048 -0.595 0.000 1.215 152 H CB 1.170 30.766 29.762 -0.277 0.000 1.529 152 H HN 0.534 nan 8.280 nan 0.000 0.510 153 H N 2.458 121.554 119.070 0.044 0.000 3.128 153 H HA 0.130 4.685 4.556 -0.003 0.000 0.336 153 H C -1.159 174.201 175.328 0.054 0.000 1.026 153 H CA -0.737 55.276 56.048 -0.059 0.000 1.376 153 H CB 0.496 30.247 29.762 -0.018 0.000 1.882 153 H HN 0.895 nan 8.280 nan 0.000 0.479 154 F N -0.356 119.651 119.950 0.095 0.000 2.988 154 F HA 0.380 4.905 4.527 -0.003 0.000 0.333 154 F C -1.596 174.187 175.800 -0.027 0.000 1.243 154 F CA -0.496 57.520 58.000 0.026 0.000 1.041 154 F CB 0.244 39.242 39.000 -0.004 0.000 1.354 154 F HN 0.104 nan 8.300 nan 0.000 0.505 155 V N 3.356 123.338 119.914 0.113 0.000 2.293 155 V HA 0.176 4.294 4.120 -0.003 0.000 0.275 155 V C 0.794 176.882 176.094 -0.010 0.000 1.021 155 V CA -0.456 61.878 62.300 0.057 0.000 0.815 155 V CB 1.200 33.004 31.823 -0.031 0.000 1.025 155 V HN 0.478 nan 8.190 nan 0.000 0.448 156 L N 4.862 126.073 121.223 -0.022 0.000 2.072 156 L HA 0.153 4.492 4.340 -0.003 0.000 0.205 156 L C 1.130 178.070 176.870 0.116 0.000 1.079 156 L CA 1.683 56.545 54.840 0.035 0.000 0.752 156 L CB 0.171 42.218 42.059 -0.019 0.000 0.906 156 L HN 0.797 nan 8.230 nan 0.000 0.436 157 S N -1.972 113.808 115.700 0.133 0.000 2.546 157 S HA 0.706 5.174 4.470 -0.003 0.000 0.274 157 S C -1.040 173.539 174.600 -0.034 0.000 1.121 157 S CA -0.775 57.471 58.200 0.077 0.000 0.887 157 S CB 1.760 65.063 63.200 0.173 0.000 1.094 157 S HN -0.127 nan 8.310 nan 0.000 0.474 158 V N 2.149 121.938 119.914 -0.208 0.000 2.483 158 V HA 0.624 4.742 4.120 -0.003 0.000 0.297 158 V C -0.446 175.663 176.094 0.025 0.000 1.027 158 V CA -0.357 61.874 62.300 -0.115 0.000 0.855 158 V CB 1.852 33.535 31.823 -0.234 0.000 0.995 158 V HN 1.053 nan 8.190 nan 0.000 0.424 159 T N 3.296 117.934 114.554 0.140 0.000 2.792 159 T HA 0.574 4.923 4.350 -0.003 0.000 0.280 159 T C 0.039 174.959 174.700 0.366 0.000 0.990 159 T CA -0.430 61.825 62.100 0.260 0.000 0.960 159 T CB 1.397 70.381 68.868 0.193 0.000 0.939 159 T HN 0.882 nan 8.240 nan 0.000 0.439 160 T N 1.236 116.093 114.554 0.506 0.000 2.855 160 T HA 0.791 5.140 4.350 -0.003 0.000 0.281 160 T C -0.441 174.543 174.700 0.473 0.000 1.007 160 T CA -0.840 61.551 62.100 0.485 0.000 1.009 160 T CB 0.595 69.823 68.868 0.601 0.000 0.983 160 T HN 0.468 nan 8.240 nan 0.000 0.455 161 I N 2.270 123.064 120.570 0.374 0.000 2.439 161 I HA 0.547 4.715 4.170 -0.003 0.000 0.285 161 I C 0.743 176.964 176.117 0.174 0.000 1.021 161 I CA -1.156 60.350 61.300 0.343 0.000 1.091 161 I CB 1.560 39.788 38.000 0.382 0.000 1.242 161 I HN 1.096 nan 8.210 nan 0.000 0.439 162 A N 3.512 126.418 122.820 0.143 0.000 2.822 162 A HA -0.159 4.159 4.320 -0.003 0.000 0.287 162 A C 0.423 178.006 177.584 -0.002 0.000 1.479 162 A CA 0.902 52.977 52.037 0.064 0.000 0.779 162 A CB -2.389 16.614 19.000 0.005 0.000 1.022 162 A HN 0.674 nan 8.150 nan 0.000 0.532 163 T N 2.227 116.750 114.554 -0.052 0.000 2.817 163 T HA 0.507 4.855 4.350 -0.003 0.000 0.293 163 T C -2.033 172.494 174.700 -0.288 0.000 0.964 163 T CA -0.565 61.399 62.100 -0.227 0.000 1.085 163 T CB 1.313 69.900 68.868 -0.468 0.000 0.921 163 T HN 0.362 nan 8.240 nan 0.000 0.502 164 P HA 0.176 nan 4.420 nan 0.000 0.225 164 P C 0.656 177.860 177.300 -0.161 0.000 1.813 164 P CA -0.325 62.696 63.100 -0.133 0.000 1.013 164 P CB 0.028 31.695 31.700 -0.056 0.000 1.961 165 H N 0.634 119.642 119.070 -0.104 0.000 2.422 165 H HA -0.072 4.482 4.556 -0.003 0.000 0.298 165 H C 0.440 175.702 175.328 -0.111 0.000 1.098 165 H CA 1.410 57.366 56.048 -0.154 0.000 1.315 165 H CB 0.072 29.650 29.762 -0.307 0.000 1.382 165 H HN 0.385 nan 8.280 nan 0.000 0.523 166 D N -0.420 120.000 120.400 0.033 0.000 2.501 166 D HA 0.255 4.893 4.640 -0.003 0.000 0.226 166 D C 1.107 177.498 176.300 0.151 0.000 1.198 166 D CA 0.595 54.650 54.000 0.091 0.000 0.830 166 D CB 0.875 41.755 40.800 0.133 0.000 1.014 166 D HN 0.423 nan 8.370 nan 0.000 0.496 167 G N 0.602 109.438 108.800 0.060 0.000 2.782 167 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.228 167 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.228 167 G C -0.279 174.687 174.900 0.109 0.000 1.372 167 G CA -0.242 44.884 45.100 0.044 0.000 0.862 167 G HN 0.249 nan 8.290 nan 0.000 0.547 168 T N -1.789 112.798 114.554 0.056 0.000 2.886 168 T HA 0.648 4.997 4.350 -0.003 0.000 0.292 168 T C 1.670 176.381 174.700 0.018 0.000 1.012 168 T CA 1.090 63.239 62.100 0.081 0.000 0.982 168 T CB 1.217 70.093 68.868 0.014 0.000 1.018 168 T HN 1.965 nan 8.240 nan 0.000 0.451 169 T N 3.348 117.959 114.554 0.095 0.000 3.072 169 T HA 0.026 4.375 4.350 -0.003 0.000 0.266 169 T C 2.057 176.725 174.700 -0.054 0.000 1.127 169 T CA 0.312 62.414 62.100 0.003 0.000 1.107 169 T CB -0.345 68.605 68.868 0.138 0.000 0.910 169 T HN 0.554 nan 8.240 nan 0.000 0.513 170 L N 0.971 122.167 121.223 -0.046 0.000 2.051 170 L HA -0.125 4.213 4.340 -0.003 0.000 0.214 170 L C 2.539 179.017 176.870 -0.653 0.000 1.076 170 L CA 1.466 56.216 54.840 -0.150 0.000 0.758 170 L CB -0.507 41.535 42.059 -0.029 0.000 0.890 170 L HN 0.236 nan 8.230 nan 0.000 0.433 171 V N -0.035 119.342 119.914 -0.895 0.000 2.828 171 V HA -0.265 3.854 4.120 -0.003 0.000 0.260 171 V C 1.753 177.326 176.094 -0.868 0.000 1.101 171 V CA 1.542 62.948 62.300 -1.490 0.000 1.123 171 V CB -0.800 30.514 31.823 -0.847 0.000 0.704 171 V HN 0.550 nan 8.190 nan 0.000 0.493 172 N N -0.568 117.776 118.700 -0.592 0.000 2.398 172 N HA 0.127 4.866 4.740 -0.003 0.000 0.188 172 N C 0.685 175.903 175.510 -0.486 0.000 1.122 172 N CA 0.055 52.841 53.050 -0.441 0.000 0.866 172 N CB 0.129 38.304 38.487 -0.520 0.000 0.970 172 N HN 0.463 nan 8.380 nan 0.000 0.462 173 M N 0.994 120.102 119.600 -0.820 0.000 2.239 173 M HA -0.046 4.432 4.480 -0.003 0.000 0.348 173 M C 1.737 177.847 176.300 -0.318 0.000 1.239 173 M CA 0.047 54.728 55.300 -1.032 0.000 1.114 173 M CB 1.242 33.230 32.600 -1.020 0.000 1.641 173 M HN -0.158 nan 8.290 nan 0.000 0.453 174 V N 3.747 123.549 119.914 -0.186 0.000 2.317 174 V HA -0.230 3.888 4.120 -0.003 0.000 0.251 174 V C 1.120 177.227 176.094 0.021 0.000 1.065 174 V CA 2.728 65.011 62.300 -0.029 0.000 1.049 174 V CB -0.409 31.424 31.823 0.017 0.000 0.651 174 V HN 1.049 nan 8.190 nan 0.000 0.450 175 D N -1.794 118.615 120.400 0.015 0.000 2.525 175 D HA -0.014 4.625 4.640 -0.003 0.000 0.229 175 D C 1.353 177.728 176.300 0.125 0.000 1.202 175 D CA -0.463 53.575 54.000 0.064 0.000 0.828 175 D CB -0.522 40.302 40.800 0.039 0.000 1.008 175 D HN 0.422 nan 8.370 nan 0.000 0.493 176 F N 1.912 121.860 119.950 -0.004 0.000 2.154 176 F HA -0.233 4.292 4.527 -0.003 0.000 0.301 176 F C 1.845 177.798 175.800 0.255 0.000 1.087 176 F CA 1.478 59.526 58.000 0.081 0.000 1.274 176 F CB -0.436 38.587 39.000 0.037 0.000 1.009 176 F HN -0.036 nan 8.300 nan 0.000 0.485 177 T N 0.078 114.763 114.554 0.218 0.000 2.684 177 T HA -0.206 4.143 4.350 -0.003 0.000 0.267 177 T C 1.541 176.229 174.700 -0.020 0.000 1.036 177 T CA 1.816 64.018 62.100 0.169 0.000 1.148 177 T CB -0.344 68.684 68.868 0.266 0.000 0.863 177 T HN 0.302 nan 8.240 nan 0.000 0.436 178 D N 0.515 120.924 120.400 0.014 0.000 2.137 178 D HA 0.005 4.644 4.640 -0.003 0.000 0.202 178 D C 2.478 178.795 176.300 0.028 0.000 0.970 178 D CA 0.624 54.630 54.000 0.011 0.000 0.837 178 D CB -0.132 40.680 40.800 0.019 0.000 0.981 178 D HN 0.165 nan 8.370 nan 0.000 0.475 179 R N 0.430 120.956 120.500 0.044 0.000 2.096 179 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 179 R C 2.239 178.561 176.300 0.038 0.000 1.127 179 R CA 0.328 56.506 56.100 0.130 0.000 0.968 179 R CB -1.138 29.252 30.300 0.150 0.000 0.861 179 R HN 0.276 nan 8.270 nan 0.000 0.440 180 F N 0.622 120.331 119.950 -0.402 0.000 2.171 180 F HA -0.143 4.382 4.527 -0.003 0.000 0.300 180 F C 1.744 177.152 175.800 -0.653 0.000 1.090 180 F CA 1.252 58.871 58.000 -0.635 0.000 1.293 180 F CB -0.238 38.055 39.000 -1.179 0.000 1.013 180 F HN -0.157 nan 8.300 nan 0.000 0.486 181 F N 0.388 120.018 119.950 -0.534 0.000 2.456 181 F HA -0.081 4.444 4.527 -0.003 0.000 0.298 181 F C 2.107 177.635 175.800 -0.454 0.000 1.104 181 F CA 0.935 58.542 58.000 -0.655 0.000 1.435 181 F CB -0.566 38.070 39.000 -0.607 0.000 1.078 181 F HN -0.076 nan 8.300 nan 0.000 0.546 182 D N -0.061 120.226 120.400 -0.188 0.000 2.224 182 D HA -0.109 4.529 4.640 -0.003 0.000 0.205 182 D C 2.266 178.120 176.300 -0.743 0.000 0.965 182 D CA 0.636 54.503 54.000 -0.222 0.000 0.852 182 D CB -0.246 40.584 40.800 0.051 0.000 0.947 182 D HN 0.194 nan 8.370 nan 0.000 0.494 183 L N 0.939 121.638 121.223 -0.875 0.000 2.056 183 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 183 L C 1.946 178.458 176.870 -0.597 0.000 1.078 183 L CA 1.640 55.864 54.840 -1.026 0.000 0.749 183 L CB -0.518 41.199 42.059 -0.570 0.000 0.901 183 L HN -0.137 nan 8.230 nan 0.000 0.433 184 Q N 0.226 119.709 119.800 -0.528 0.000 2.084 184 Q HA -0.219 4.119 4.340 -0.003 0.000 0.202 184 Q C 2.207 178.194 176.000 -0.022 0.000 0.978 184 Q CA 1.733 57.407 55.803 -0.215 0.000 0.844 184 Q CB -0.315 28.212 28.738 -0.352 0.000 0.898 184 Q HN 0.608 nan 8.270 nan 0.000 0.426 185 K N 0.380 120.758 120.400 -0.036 0.000 2.097 185 K HA -0.044 4.274 4.320 -0.003 0.000 0.205 185 K C 2.099 178.629 176.600 -0.118 0.000 1.050 185 K CA 1.069 57.363 56.287 0.013 0.000 0.938 185 K CB -0.133 32.389 32.500 0.038 0.000 0.718 185 K HN 0.125 nan 8.250 nan 0.000 0.442 186 A N 1.132 123.782 122.820 -0.283 0.000 1.933 186 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 186 A C 2.365 179.872 177.584 -0.128 0.000 1.175 186 A CA 1.288 53.177 52.037 -0.247 0.000 0.628 186 A CB -0.554 18.164 19.000 -0.471 0.000 0.814 186 A HN 0.065 nan 8.150 nan 0.000 0.444 187 V N -0.015 119.840 119.914 -0.098 0.000 2.427 187 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 187 V C 2.518 178.548 176.094 -0.108 0.000 1.051 187 V CA 1.714 64.015 62.300 0.003 0.000 1.048 187 V CB -0.721 31.193 31.823 0.152 0.000 0.666 187 V HN 0.553 nan 8.190 nan 0.000 0.456 188 L N -0.176 120.968 121.223 -0.132 0.000 2.046 188 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 188 L C 2.605 179.346 176.870 -0.215 0.000 1.077 188 L CA 1.943 56.651 54.840 -0.220 0.000 0.747 188 L CB -0.485 41.463 42.059 -0.184 0.000 0.896 188 L HN 0.395 nan 8.230 nan 0.000 0.432 189 E N 0.111 120.223 120.200 -0.147 0.000 2.153 189 E HA -0.230 4.118 4.350 -0.003 0.000 0.194 189 E C 2.188 178.671 176.600 -0.195 0.000 0.988 189 E CA 0.986 57.309 56.400 -0.130 0.000 0.811 189 E CB 0.031 29.687 29.700 -0.073 0.000 0.746 189 E HN 0.475 nan 8.360 nan 0.000 0.466 190 A N 0.796 123.485 122.820 -0.219 0.000 2.019 190 A HA -0.049 4.270 4.320 -0.003 0.000 0.219 190 A C 2.118 179.275 177.584 -0.712 0.000 1.164 190 A CA 1.510 53.374 52.037 -0.287 0.000 0.644 190 A CB -0.335 18.590 19.000 -0.126 0.000 0.805 190 A HN 0.324 nan 8.150 nan 0.000 0.449 191 A N -1.974 120.361 122.820 -0.808 0.000 2.337 191 A HA 0.545 4.864 4.320 -0.003 0.000 0.227 191 A C 1.296 178.586 177.584 -0.490 0.000 1.259 191 A CA 0.962 52.371 52.037 -1.046 0.000 0.870 191 A CB -0.953 17.573 19.000 -0.789 0.000 0.927 191 A HN 1.991 nan 8.150 nan 0.000 0.497 192 A N -1.743 120.867 122.820 -0.351 0.000 2.860 192 A HA -0.122 4.197 4.320 -0.003 0.000 0.267 192 A C 0.227 177.711 177.584 -0.167 0.000 1.421 192 A CA 0.903 52.809 52.037 -0.219 0.000 0.831 192 A CB -2.520 16.351 19.000 -0.215 0.000 1.041 192 A HN 0.956 nan 8.150 nan 0.000 0.623 193 V N -0.027 119.805 119.914 -0.136 0.000 2.398 193 V HA 0.692 4.811 4.120 -0.003 0.000 0.286 193 V C 0.827 176.974 176.094 0.088 0.000 1.026 193 V CA -0.243 62.047 62.300 -0.017 0.000 0.868 193 V CB 1.421 33.198 31.823 -0.077 0.000 0.982 193 V HN 1.356 nan 8.190 nan 0.000 0.443 194 A N 3.506 126.487 122.820 0.268 0.000 2.322 194 A HA 0.559 4.878 4.320 -0.003 0.000 0.269 194 A C 1.057 178.810 177.584 0.282 0.000 1.094 194 A CA 0.216 52.372 52.037 0.198 0.000 0.807 194 A CB 0.732 19.811 19.000 0.131 0.000 1.047 194 A HN 1.128 nan 8.150 nan 0.000 0.487 195 S N 0.164 115.960 115.700 0.160 0.000 2.540 195 S HA -0.006 4.462 4.470 -0.003 0.000 0.218 195 S C 0.486 175.148 174.600 0.104 0.000 0.977 195 S CA 0.281 58.586 58.200 0.175 0.000 0.918 195 S CB -0.243 63.011 63.200 0.089 0.000 0.806 195 S HN 0.838 nan 8.310 nan 0.000 0.496 196 N N 0.877 119.608 118.700 0.052 0.000 2.338 196 N HA 0.178 4.916 4.740 -0.003 0.000 0.251 196 N C -0.791 174.669 175.510 -0.083 0.000 1.199 196 N CA -0.268 52.774 53.050 -0.013 0.000 0.879 196 N CB 0.617 39.096 38.487 -0.013 0.000 1.159 196 N HN 0.232 nan 8.380 nan 0.000 0.514 197 V N 2.267 122.097 119.914 -0.140 0.000 2.487 197 V HA 0.439 4.558 4.120 -0.003 0.000 0.298 197 V C -2.210 173.628 176.094 -0.427 0.000 1.028 197 V CA -1.508 60.575 62.300 -0.363 0.000 0.860 197 V CB 2.496 33.916 31.823 -0.673 0.000 0.991 197 V HN 0.081 nan 8.190 nan 0.000 0.427 198 P HA 0.155 nan 4.420 nan 0.000 0.237 198 P C -0.665 176.497 177.300 -0.230 0.000 1.788 198 P CA -0.332 62.611 63.100 -0.261 0.000 1.061 198 P CB -0.368 31.211 31.700 -0.201 0.000 1.967 199 Y N 0.603 120.852 120.300 -0.086 0.000 2.712 199 Y HA -0.066 4.482 4.550 -0.003 0.000 0.333 199 Y C 2.310 178.171 175.900 -0.065 0.000 1.225 199 Y CA 0.846 58.932 58.100 -0.023 0.000 1.499 199 Y CB -0.116 38.378 38.460 0.057 0.000 1.288 199 Y HN 0.188 nan 8.280 nan 0.000 0.575 200 T N 0.447 115.082 114.554 0.135 0.000 2.851 200 T HA -0.057 4.291 4.350 -0.003 0.000 0.262 200 T C 0.777 175.504 174.700 0.045 0.000 1.043 200 T CA 0.936 63.066 62.100 0.050 0.000 1.140 200 T CB -0.210 68.685 68.868 0.044 0.000 0.872 200 T HN 0.673 nan 8.240 nan 0.000 0.446 201 S N 1.187 116.935 115.700 0.080 0.000 2.593 201 S HA 0.211 4.680 4.470 -0.003 0.000 0.269 201 S C 1.024 175.616 174.600 -0.013 0.000 1.334 201 S CA -0.709 57.499 58.200 0.013 0.000 1.015 201 S CB 1.266 64.452 63.200 -0.023 0.000 0.912 201 S HN 0.302 nan 8.310 nan 0.000 0.541 202 Q N 0.108 119.888 119.800 -0.033 0.000 2.084 202 Q HA -0.052 4.286 4.340 -0.003 0.000 0.202 202 Q C 1.135 177.159 176.000 0.039 0.000 0.978 202 Q CA 1.854 57.657 55.803 0.000 0.000 0.844 202 Q CB -0.442 28.316 28.738 0.033 0.000 0.898 202 Q HN 0.751 nan 8.270 nan 0.000 0.426 203 V N -2.069 117.778 119.914 -0.111 0.000 0.558 203 V HA -0.354 3.765 4.120 -0.003 0.000 0.092 203 V C -0.123 175.948 176.094 -0.037 0.000 2.022 203 V CA 2.295 64.450 62.300 -0.241 0.000 3.478 203 V CB -0.992 30.737 31.823 -0.157 0.000 0.770 203 V HN 0.522 nan 8.190 nan 0.000 0.801 204 Y N 1.819 122.186 120.300 0.111 0.000 2.344 204 Y HA 0.627 5.175 4.550 -0.003 0.000 0.328 204 Y C -0.704 175.386 175.900 0.317 0.000 1.067 204 Y CA -1.932 56.224 58.100 0.093 0.000 1.247 204 Y CB 1.158 39.605 38.460 -0.023 0.000 1.113 204 Y HN 0.512 nan 8.280 nan 0.000 0.465 205 D N 4.138 124.825 120.400 0.477 0.000 2.316 205 D HA 0.127 4.765 4.640 -0.003 0.000 0.245 205 D C 0.228 176.736 176.300 0.348 0.000 1.171 205 D CA 0.019 54.250 54.000 0.385 0.000 0.856 205 D CB 0.447 41.408 40.800 0.268 0.000 1.090 205 D HN 0.392 nan 8.370 nan 0.000 0.476 206 F N 2.682 122.819 119.950 0.312 0.000 2.811 206 F HA 0.125 4.650 4.527 -0.003 0.000 0.301 206 F C 1.283 177.267 175.800 0.307 0.000 1.151 206 F CA 0.062 58.235 58.000 0.289 0.000 1.412 206 F CB -0.226 38.956 39.000 0.304 0.000 1.113 206 F HN 0.410 nan 8.300 nan 0.000 0.579 207 K N 0.473 121.117 120.400 0.408 0.000 3.148 207 K HA -0.221 4.098 4.320 -0.003 0.000 0.267 207 K C -0.089 176.724 176.600 0.355 0.000 0.996 207 K CA 0.193 56.685 56.287 0.342 0.000 0.737 207 K CB -2.121 30.569 32.500 0.316 0.000 1.308 207 K HN 0.329 nan 8.250 nan 0.000 0.470 208 L N 0.383 121.836 121.223 0.385 0.000 2.928 208 L HA 0.062 4.400 4.340 -0.003 0.000 0.236 208 L C 1.015 178.071 176.870 0.310 0.000 1.290 208 L CA -0.449 54.627 54.840 0.393 0.000 1.099 208 L CB 0.051 42.379 42.059 0.447 0.000 1.437 208 L HN 0.123 nan 8.230 nan 0.000 0.493 209 D N 0.802 121.350 120.400 0.246 0.000 2.104 209 D HA -0.239 4.400 4.640 -0.003 0.000 0.194 209 D C 2.301 178.686 176.300 0.141 0.000 0.994 209 D CA 1.289 55.407 54.000 0.196 0.000 0.830 209 D CB 0.049 40.964 40.800 0.192 0.000 0.959 209 D HN 0.433 nan 8.370 nan 0.000 0.452 210 Q N -0.151 119.667 119.800 0.029 0.000 2.234 210 Q HA -0.188 4.150 4.340 -0.003 0.000 0.206 210 Q C 1.423 177.277 176.000 -0.244 0.000 0.980 210 Q CA 1.204 56.879 55.803 -0.214 0.000 0.869 210 Q CB -0.970 27.266 28.738 -0.837 0.000 0.912 210 Q HN 0.535 nan 8.270 nan 0.000 0.436 211 W N 0.562 121.879 121.300 0.028 0.000 3.278 211 W HA 0.395 5.053 4.660 -0.003 0.000 0.308 211 W C 0.975 177.553 176.519 0.099 0.000 1.253 211 W CA 0.079 57.467 57.345 0.071 0.000 1.759 211 W CB 0.443 29.940 29.460 0.062 0.000 1.093 211 W HN 0.381 nan 8.180 nan 0.000 0.648 212 G N 1.608 110.577 108.800 0.282 0.000 2.221 212 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.265 212 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.265 212 G C -0.348 174.687 174.900 0.226 0.000 1.041 212 G CA -0.094 45.138 45.100 0.220 0.000 0.807 212 G HN 0.218 nan 8.290 nan 0.000 0.502 213 L N -0.323 121.064 121.223 0.275 0.000 2.329 213 L HA 0.888 5.226 4.340 -0.003 0.000 0.279 213 L C 0.608 177.662 176.870 0.306 0.000 1.014 213 L CA -1.106 53.902 54.840 0.281 0.000 0.814 213 L CB 1.876 44.108 42.059 0.288 0.000 1.257 213 L HN 0.517 nan 8.230 nan 0.000 0.424 214 R N 1.676 122.339 120.500 0.273 0.000 2.604 214 R HA 0.393 4.731 4.340 -0.003 0.000 0.261 214 R C -1.228 174.964 176.300 -0.179 0.000 1.080 214 R CA -1.041 55.130 56.100 0.119 0.000 0.917 214 R CB 1.322 31.668 30.300 0.076 0.000 1.252 214 R HN 0.506 nan 8.270 nan 0.000 0.456 215 R N 2.484 122.525 120.500 -0.765 0.000 2.446 215 R HA 0.021 4.359 4.340 -0.003 0.000 0.314 215 R C -0.329 175.732 176.300 -0.400 0.000 1.003 215 R CA 0.099 55.602 56.100 -0.996 0.000 1.018 215 R CB 0.671 30.254 30.300 -1.195 0.000 0.945 215 R HN 0.487 nan 8.270 nan 0.000 0.419 216 Q N 4.320 123.971 119.800 -0.248 0.000 2.443 216 Q HA 0.171 4.509 4.340 -0.003 0.000 0.232 216 Q C -2.110 173.791 176.000 -0.164 0.000 1.026 216 Q CA -1.889 53.826 55.803 -0.147 0.000 0.924 216 Q CB 0.237 28.922 28.738 -0.087 0.000 1.256 216 Q HN 0.522 nan 8.270 nan 0.000 0.519 217 P HA 0.022 nan 4.420 nan 0.000 0.263 217 P C 0.261 177.483 177.300 -0.129 0.000 1.195 217 P CA 0.994 64.030 63.100 -0.108 0.000 0.762 217 P CB 0.238 31.894 31.700 -0.073 0.000 0.799 218 G N 1.730 110.448 108.800 -0.138 0.000 2.147 218 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.244 218 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.244 218 G C -0.024 174.752 174.900 -0.207 0.000 1.005 218 G CA -0.075 44.933 45.100 -0.153 0.000 0.713 218 G HN 0.632 nan 8.290 nan 0.000 0.515 219 E N 0.735 120.792 120.200 -0.238 0.000 2.171 219 E HA 0.619 4.968 4.350 -0.003 0.000 0.271 219 E C 0.850 177.275 176.600 -0.291 0.000 0.916 219 E CA -0.105 56.125 56.400 -0.282 0.000 0.774 219 E CB 0.954 30.496 29.700 -0.264 0.000 1.128 219 E HN 0.437 nan 8.360 nan 0.000 0.403 220 S N 3.028 118.593 115.700 -0.224 0.000 2.645 220 S HA 0.172 4.640 4.470 -0.003 0.000 0.266 220 S C 0.700 175.153 174.600 -0.245 0.000 1.258 220 S CA -0.534 57.545 58.200 -0.202 0.000 0.990 220 S CB 0.459 63.599 63.200 -0.099 0.000 0.967 220 S HN 0.562 nan 8.310 nan 0.000 0.556 221 F N 0.830 120.673 119.950 -0.177 0.000 2.234 221 F HA 0.002 4.527 4.527 -0.003 0.000 0.299 221 F C 2.188 177.600 175.800 -0.646 0.000 1.087 221 F CA 1.185 58.883 58.000 -0.503 0.000 1.340 221 F CB -0.525 38.136 39.000 -0.565 0.000 1.031 221 F HN 0.550 nan 8.300 nan 0.000 0.500 222 D N -1.062 119.257 120.400 -0.134 0.000 2.092 222 D HA -0.234 4.404 4.640 -0.003 0.000 0.193 222 D C 2.287 178.552 176.300 -0.059 0.000 0.994 222 D CA 1.490 55.448 54.000 -0.071 0.000 0.828 222 D CB -0.673 40.123 40.800 -0.006 0.000 0.963 222 D HN 0.311 nan 8.370 nan 0.000 0.450 223 H N -0.442 118.562 119.070 -0.110 0.000 2.353 223 H HA -0.177 4.377 4.556 -0.003 0.000 0.300 223 H C 2.095 177.390 175.328 -0.055 0.000 1.090 223 H CA 1.229 57.227 56.048 -0.083 0.000 1.327 223 H CB -0.259 29.455 29.762 -0.080 0.000 1.383 223 H HN 0.146 nan 8.280 nan 0.000 0.508 224 Y N 0.907 121.158 120.300 -0.082 0.000 2.145 224 Y HA -0.221 4.328 4.550 -0.003 0.000 0.286 224 Y C 2.149 177.997 175.900 -0.087 0.000 1.145 224 Y CA 1.395 59.429 58.100 -0.110 0.000 1.148 224 Y CB -0.874 37.453 38.460 -0.221 0.000 0.981 224 Y HN 0.061 nan 8.280 nan 0.000 0.507 225 F N 0.789 120.548 119.950 -0.318 0.000 2.269 225 F HA -0.136 4.390 4.527 -0.003 0.000 0.301 225 F C 2.288 177.592 175.800 -0.825 0.000 1.082 225 F CA 1.130 58.716 58.000 -0.690 0.000 1.360 225 F CB -0.953 37.780 39.000 -0.446 0.000 1.041 225 F HN 0.119 nan 8.300 nan 0.000 0.512 226 E N 0.152 120.143 120.200 -0.349 0.000 2.150 226 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 226 E C 2.364 178.727 176.600 -0.396 0.000 0.985 226 E CA 0.652 56.818 56.400 -0.391 0.000 0.814 226 E CB -0.271 29.229 29.700 -0.334 0.000 0.752 226 E HN 0.420 nan 8.360 nan 0.000 0.466 227 R N 0.181 120.469 120.500 -0.354 0.000 2.073 227 R HA 0.063 4.401 4.340 -0.003 0.000 0.229 227 R C 2.622 178.730 176.300 -0.319 0.000 1.120 227 R CA 0.561 56.503 56.100 -0.263 0.000 0.967 227 R CB -0.293 29.930 30.300 -0.127 0.000 0.862 227 R HN 0.159 nan 8.270 nan 0.000 0.436 228 L N 0.995 121.925 121.223 -0.489 0.000 2.083 228 L HA -0.186 4.153 4.340 -0.003 0.000 0.209 228 L C 2.176 178.772 176.870 -0.457 0.000 1.083 228 L CA 1.467 56.016 54.840 -0.485 0.000 0.752 228 L CB -0.411 41.275 42.059 -0.623 0.000 0.899 228 L HN 0.166 nan 8.230 nan 0.000 0.433 229 K N 0.149 120.092 120.400 -0.762 0.000 2.211 229 K HA -0.148 4.170 4.320 -0.003 0.000 0.204 229 K C 1.801 178.292 176.600 -0.181 0.000 1.047 229 K CA 1.152 57.056 56.287 -0.638 0.000 0.935 229 K CB -0.051 32.046 32.500 -0.671 0.000 0.728 229 K HN 0.350 nan 8.250 nan 0.000 0.452 230 R N 0.534 120.927 120.500 -0.178 0.000 2.362 230 R HA 0.069 4.408 4.340 -0.003 0.000 0.227 230 R C 0.531 176.791 176.300 -0.068 0.000 0.905 230 R CA -0.089 55.961 56.100 -0.083 0.000 1.067 230 R CB 0.714 30.952 30.300 -0.103 0.000 1.078 230 R HN 0.076 nan 8.270 nan 0.000 0.516 231 S N 0.011 115.658 115.700 -0.088 0.000 2.730 231 S HA 0.327 4.796 4.470 -0.003 0.000 0.284 231 S C -1.992 172.496 174.600 -0.186 0.000 1.153 231 S CA -1.386 56.740 58.200 -0.123 0.000 0.995 231 S CB 1.755 64.869 63.200 -0.144 0.000 1.058 231 S HN -0.274 nan 8.310 nan 0.000 0.552 232 P HA -0.013 nan 4.420 nan 0.000 0.220 232 P C 1.295 178.139 177.300 -0.760 0.000 1.148 232 P CA 0.403 63.125 63.100 -0.630 0.000 0.803 232 P CB -0.013 31.073 31.700 -1.024 0.000 0.782 233 V N -1.713 117.769 119.914 -0.720 0.000 3.444 233 V HA -0.059 4.059 4.120 -0.003 0.000 0.271 233 V C 1.114 177.213 176.094 0.008 0.000 1.188 233 V CA 1.143 63.198 62.300 -0.408 0.000 1.168 233 V CB -0.831 30.863 31.823 -0.216 0.000 0.810 233 V HN 0.342 nan 8.190 nan 0.000 0.500 234 W N -0.604 120.563 121.300 -0.221 0.000 2.974 234 W HA 0.026 4.685 4.660 -0.003 0.000 0.250 234 W C 1.932 178.388 176.519 -0.104 0.000 1.074 234 W CA 0.856 58.136 57.345 -0.108 0.000 1.410 234 W CB 0.459 29.905 29.460 -0.024 0.000 0.846 234 W HN 0.405 nan 8.180 nan 0.000 0.680 235 T N -1.528 112.961 114.554 -0.108 0.000 3.044 235 T HA 0.087 4.436 4.350 -0.003 0.000 0.250 235 T C 1.056 175.652 174.700 -0.172 0.000 1.081 235 T CA 0.682 62.697 62.100 -0.142 0.000 1.040 235 T CB 0.002 68.831 68.868 -0.067 0.000 0.962 235 T HN -0.008 nan 8.240 nan 0.000 0.506 236 S N 1.337 116.917 115.700 -0.199 0.000 2.730 236 S HA 0.393 4.861 4.470 -0.003 0.000 0.284 236 S C 1.455 175.956 174.600 -0.165 0.000 1.153 236 S CA 0.084 58.197 58.200 -0.146 0.000 0.995 236 S CB 1.271 64.420 63.200 -0.085 0.000 1.058 236 S HN 0.378 nan 8.310 nan 0.000 0.552 237 T N -2.511 111.929 114.554 -0.191 0.000 3.067 237 T HA 0.061 4.409 4.350 -0.003 0.000 0.261 237 T C 0.457 175.049 174.700 -0.179 0.000 1.110 237 T CA 0.889 62.759 62.100 -0.383 0.000 1.113 237 T CB -0.618 67.873 68.868 -0.628 0.000 0.917 237 T HN 0.635 nan 8.240 nan 0.000 0.499 238 D N 2.861 123.181 120.400 -0.134 0.000 2.845 238 D HA 0.241 4.879 4.640 -0.003 0.000 0.235 238 D C -0.026 176.354 176.300 0.134 0.000 1.158 238 D CA -0.124 53.816 54.000 -0.101 0.000 0.990 238 D CB -0.433 40.159 40.800 -0.347 0.000 1.094 238 D HN 0.606 nan 8.370 nan 0.000 0.486 239 T N -3.497 111.127 114.554 0.115 0.000 2.843 239 T HA 0.602 4.951 4.350 -0.003 0.000 0.302 239 T C 1.114 175.874 174.700 0.100 0.000 1.232 239 T CA -0.402 61.758 62.100 0.100 0.000 1.009 239 T CB 1.244 70.082 68.868 -0.050 0.000 1.254 239 T HN -0.127 nan 8.240 nan 0.000 0.504 240 A N 0.728 123.600 122.820 0.087 0.000 1.930 240 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 240 A C 2.345 179.900 177.584 -0.047 0.000 1.175 240 A CA 1.694 53.775 52.037 0.072 0.000 0.627 240 A CB -0.867 18.210 19.000 0.128 0.000 0.815 240 A HN 0.926 nan 8.150 nan 0.000 0.443 241 R N -1.772 118.603 120.500 -0.209 0.000 2.096 241 R HA -0.242 4.096 4.340 -0.003 0.000 0.240 241 R C 2.063 178.234 176.300 -0.214 0.000 1.139 241 R CA 2.292 58.154 56.100 -0.396 0.000 0.952 241 R CB -0.562 29.167 30.300 -0.952 0.000 0.854 241 R HN 0.600 nan 8.270 nan 0.000 0.436 242 Y N 1.666 121.828 120.300 -0.230 0.000 2.163 242 Y HA -0.161 4.387 4.550 -0.002 0.000 0.288 242 Y C 1.659 177.517 175.900 -0.070 0.000 1.136 242 Y CA 1.920 59.933 58.100 -0.146 0.000 1.147 242 Y CB -0.257 38.141 38.460 -0.104 0.000 0.987 242 Y HN 0.152 nan 8.280 nan 0.000 0.509 243 D N -0.042 120.288 120.400 -0.117 0.000 2.264 243 D HA -0.133 4.505 4.640 -0.003 0.000 0.208 243 D C 2.000 178.212 176.300 -0.146 0.000 0.966 243 D CA 0.906 54.823 54.000 -0.138 0.000 0.864 243 D CB -0.315 40.514 40.800 0.049 0.000 0.933 243 D HN 0.383 nan 8.370 nan 0.000 0.499 244 L N 0.527 121.674 121.223 -0.125 0.000 2.313 244 L HA 0.036 4.374 4.340 -0.003 0.000 0.214 244 L C 0.870 177.651 176.870 -0.148 0.000 1.119 244 L CA 0.389 55.172 54.840 -0.095 0.000 0.809 244 L CB -0.383 41.649 42.059 -0.046 0.000 0.933 244 L HN -0.104 nan 8.230 nan 0.000 0.449 245 S N -2.251 113.310 115.700 -0.232 0.000 2.600 245 S HA 0.142 4.610 4.470 -0.003 0.000 0.265 245 S C 1.417 175.906 174.600 -0.186 0.000 1.325 245 S CA -0.134 57.924 58.200 -0.236 0.000 1.002 245 S CB 1.116 64.153 63.200 -0.271 0.000 0.921 245 S HN 0.022 nan 8.310 nan 0.000 0.554 246 V N 2.153 121.987 119.914 -0.134 0.000 2.343 246 V HA -0.184 3.935 4.120 -0.003 0.000 0.247 246 V C 2.959 178.994 176.094 -0.099 0.000 1.051 246 V CA 2.361 64.614 62.300 -0.078 0.000 1.036 246 V CB -1.588 30.165 31.823 -0.116 0.000 0.654 246 V HN 1.064 nan 8.190 nan 0.000 0.451 247 S N 0.819 116.440 115.700 -0.132 0.000 2.368 247 S HA -0.073 4.395 4.470 -0.003 0.000 0.224 247 S C 2.113 176.593 174.600 -0.201 0.000 1.029 247 S CA 1.270 59.406 58.200 -0.106 0.000 0.988 247 S CB -0.931 62.239 63.200 -0.050 0.000 0.838 247 S HN 0.530 nan 8.310 nan 0.000 0.462 248 G N 1.460 109.965 108.800 -0.492 0.000 2.408 248 G HA2 0.124 4.083 3.960 -0.003 0.000 0.217 248 G HA3 0.124 4.083 3.960 -0.003 0.000 0.217 248 G C 1.640 176.335 174.900 -0.341 0.000 1.150 248 G CA 0.720 45.288 45.100 -0.886 0.000 0.776 248 G HN 0.750 nan 8.290 nan 0.000 0.542 249 A N 0.515 123.208 122.820 -0.211 0.000 1.930 249 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 249 A C 2.180 179.748 177.584 -0.027 0.000 1.175 249 A CA 1.935 53.922 52.037 -0.082 0.000 0.627 249 A CB -0.367 18.606 19.000 -0.045 0.000 0.815 249 A HN 0.336 nan 8.150 nan 0.000 0.443 250 E N 0.579 120.766 120.200 -0.022 0.000 2.077 250 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 250 E C 1.837 178.471 176.600 0.056 0.000 0.989 250 E CA 1.370 57.781 56.400 0.018 0.000 0.800 250 E CB -0.212 29.499 29.700 0.017 0.000 0.746 250 E HN 0.622 nan 8.360 nan 0.000 0.452 251 K N 0.397 120.840 120.400 0.072 0.000 2.097 251 K HA -0.103 4.215 4.320 -0.003 0.000 0.205 251 K C 2.415 179.174 176.600 0.265 0.000 1.050 251 K CA 0.864 57.255 56.287 0.173 0.000 0.938 251 K CB -0.192 32.441 32.500 0.223 0.000 0.718 251 K HN 0.183 nan 8.250 nan 0.000 0.442 252 L N 1.437 122.769 121.223 0.181 0.000 2.056 252 L HA -0.179 4.160 4.340 -0.003 0.000 0.207 252 L C 1.551 178.372 176.870 -0.083 0.000 1.078 252 L CA 1.365 56.274 54.840 0.116 0.000 0.749 252 L CB -0.194 41.897 42.059 0.055 0.000 0.901 252 L HN 0.161 nan 8.230 nan 0.000 0.433 253 N N -0.208 118.483 118.700 -0.015 0.000 2.309 253 N HA -0.179 4.559 4.740 -0.003 0.000 0.182 253 N C 1.734 177.252 175.510 0.014 0.000 1.018 253 N CA 0.809 53.838 53.050 -0.036 0.000 0.876 253 N CB -0.220 38.258 38.487 -0.015 0.000 0.972 253 N HN 0.429 nan 8.380 nan 0.000 0.434 254 Q N -0.628 119.236 119.800 0.107 0.000 2.291 254 Q HA -0.103 4.236 4.340 -0.003 0.000 0.206 254 Q C 1.563 177.718 176.000 0.258 0.000 0.976 254 Q CA 0.898 56.802 55.803 0.168 0.000 0.875 254 Q CB -0.035 28.822 28.738 0.197 0.000 0.927 254 Q HN 0.740 nan 8.270 nan 0.000 0.450 255 W N -1.748 119.603 121.300 0.085 0.000 2.835 255 W HA 0.292 4.951 4.660 -0.002 0.000 0.278 255 W C -0.159 176.425 176.519 0.108 0.000 1.075 255 W CA -0.118 57.284 57.345 0.096 0.000 1.439 255 W CB 0.305 29.834 29.460 0.114 0.000 0.927 255 W HN -0.310 nan 8.180 nan 0.000 0.604 256 V N 4.577 124.172 119.914 -0.531 0.000 2.322 256 V HA 0.174 4.292 4.120 -0.003 0.000 0.258 256 V C -0.093 175.898 176.094 -0.171 0.000 1.074 256 V CA 0.368 62.354 62.300 -0.524 0.000 0.909 256 V CB 0.052 31.465 31.823 -0.683 0.000 1.090 256 V HN 0.043 nan 8.190 nan 0.000 0.486 257 Q N 2.463 122.224 119.800 -0.064 0.000 2.241 257 Q HA 0.768 5.106 4.340 -0.003 0.000 0.262 257 Q C 0.107 176.075 176.000 -0.053 0.000 1.014 257 Q CA -0.809 54.977 55.803 -0.028 0.000 0.885 257 Q CB 2.007 30.751 28.738 0.010 0.000 1.311 257 Q HN 0.750 nan 8.270 nan 0.000 0.461 258 A N 1.224 123.959 122.820 -0.141 0.000 2.488 258 A HA 0.222 4.540 4.320 -0.003 0.000 0.249 258 A C 0.052 177.588 177.584 -0.081 0.000 1.083 258 A CA -0.028 51.788 52.037 -0.369 0.000 0.768 258 A CB 0.369 18.983 19.000 -0.643 0.000 1.017 258 A HN 0.518 nan 8.150 nan 0.000 0.496 259 S N 3.451 119.225 115.700 0.123 0.000 2.545 259 S HA 0.394 4.862 4.470 -0.003 0.000 0.275 259 S C -1.075 173.559 174.600 0.056 0.000 1.299 259 S CA -1.195 57.063 58.200 0.097 0.000 1.048 259 S CB 0.695 63.958 63.200 0.106 0.000 0.938 259 S HN 0.577 nan 8.310 nan 0.000 0.496 260 P HA -0.015 nan 4.420 nan 0.000 0.230 260 P C 0.180 177.416 177.300 -0.105 0.000 1.158 260 P CA 0.715 63.780 63.100 -0.058 0.000 0.769 260 P CB 0.029 31.695 31.700 -0.057 0.000 0.807 261 N N -0.530 118.115 118.700 -0.092 0.000 2.270 261 N HA 0.057 4.795 4.740 -0.003 0.000 0.198 261 N C 0.103 175.526 175.510 -0.145 0.000 1.117 261 N CA 0.514 53.486 53.050 -0.131 0.000 0.845 261 N CB 0.406 38.818 38.487 -0.124 0.000 0.980 261 N HN 0.126 nan 8.380 nan 0.000 0.486 262 T N 0.297 114.761 114.554 -0.150 0.000 2.876 262 T HA 0.370 4.718 4.350 -0.003 0.000 0.289 262 T C -0.789 173.728 174.700 -0.306 0.000 1.014 262 T CA -0.421 61.538 62.100 -0.235 0.000 0.986 262 T CB 1.337 69.965 68.868 -0.399 0.000 1.021 262 T HN -0.078 nan 8.240 nan 0.000 0.458 263 Y N 1.718 121.857 120.300 -0.269 0.000 2.350 263 Y HA 0.429 4.977 4.550 -0.003 0.000 0.340 263 Y C -0.353 175.308 175.900 -0.398 0.000 1.006 263 Y CA -0.591 57.392 58.100 -0.196 0.000 1.166 263 Y CB 0.472 38.871 38.460 -0.102 0.000 1.168 263 Y HN 0.545 nan 8.280 nan 0.000 0.502 264 Y N 3.744 123.897 120.300 -0.245 0.000 2.331 264 Y HA 0.547 5.095 4.550 -0.003 0.000 0.338 264 Y C -0.866 174.904 175.900 -0.217 0.000 0.992 264 Y CA -0.969 56.824 58.100 -0.511 0.000 1.121 264 Y CB 0.987 38.533 38.460 -1.525 0.000 1.184 264 Y HN 0.371 nan 8.280 nan 0.000 0.469 265 L N 3.296 124.575 121.223 0.093 0.000 2.362 265 L HA 0.668 5.006 4.340 -0.003 0.000 0.275 265 L C -0.374 176.706 176.870 0.349 0.000 0.998 265 L CA -0.461 54.475 54.840 0.161 0.000 0.820 265 L CB 2.140 44.261 42.059 0.103 0.000 1.270 265 L HN 0.652 nan 8.230 nan 0.000 0.415 266 S N 1.375 117.222 115.700 0.245 0.000 2.526 266 S HA 0.833 5.301 4.470 -0.003 0.000 0.293 266 S C -1.012 173.585 174.600 -0.005 0.000 1.092 266 S CA -0.628 57.761 58.200 0.315 0.000 0.980 266 S CB 1.242 64.645 63.200 0.339 0.000 1.048 266 S HN 0.198 nan 8.310 nan 0.000 0.483 267 F N 1.213 121.292 119.950 0.216 0.000 2.493 267 F HA 0.609 5.134 4.527 -0.003 0.000 0.329 267 F C 0.571 176.478 175.800 0.179 0.000 1.126 267 F CA -0.413 57.709 58.000 0.204 0.000 0.937 267 F CB 2.388 41.499 39.000 0.184 0.000 1.146 267 F HN 0.620 nan 8.300 nan 0.000 0.442 268 S N 0.807 116.691 115.700 0.306 0.000 2.651 268 S HA 0.804 5.272 4.470 -0.003 0.000 0.291 268 S C -0.312 174.420 174.600 0.219 0.000 1.141 268 S CA -0.761 57.559 58.200 0.199 0.000 1.027 268 S CB 1.730 64.993 63.200 0.106 0.000 1.043 268 S HN 0.651 nan 8.310 nan 0.000 0.530 269 T N -0.271 114.362 114.554 0.133 0.000 2.900 269 T HA 0.794 5.143 4.350 -0.003 0.000 0.295 269 T C -1.381 173.358 174.700 0.064 0.000 1.044 269 T CA -1.013 61.147 62.100 0.101 0.000 0.995 269 T CB 1.730 70.635 68.868 0.062 0.000 1.072 269 T HN 0.621 nan 8.240 nan 0.000 0.473 270 E N 0.436 120.668 120.200 0.054 0.000 2.372 270 E HA 0.715 5.063 4.350 -0.003 0.000 0.279 270 E C -0.736 175.898 176.600 0.056 0.000 0.946 270 E CA -1.074 55.352 56.400 0.044 0.000 0.769 270 E CB 1.895 31.618 29.700 0.037 0.000 1.230 270 E HN 0.533 nan 8.360 nan 0.000 0.442 271 R N 0.749 121.291 120.500 0.070 0.000 2.522 271 R HA 0.325 4.664 4.340 -0.003 0.000 0.373 271 R C -1.303 175.067 176.300 0.117 0.000 1.062 271 R CA 0.484 56.636 56.100 0.086 0.000 1.167 271 R CB 0.457 30.798 30.300 0.068 0.000 1.378 271 R HN 0.870 nan 8.270 nan 0.000 0.662 272 T N -2.702 111.945 114.554 0.154 0.000 2.865 272 T HA 0.612 4.960 4.350 -0.003 0.000 0.294 272 T C -0.888 173.971 174.700 0.264 0.000 1.119 272 T CA -0.749 61.456 62.100 0.176 0.000 1.007 272 T CB 1.484 70.466 68.868 0.190 0.000 1.225 272 T HN 0.143 nan 8.240 nan 0.000 0.515 273 Y N -0.959 119.430 120.300 0.149 0.000 2.536 273 Y HA 0.801 5.349 4.550 -0.003 0.000 0.347 273 Y C -0.187 175.570 175.900 -0.238 0.000 1.000 273 Y CA -1.629 56.474 58.100 0.005 0.000 1.051 273 Y CB 1.421 39.892 38.460 0.019 0.000 1.259 273 Y HN 0.941 nan 8.280 nan 0.000 0.468 274 R N 1.646 121.999 120.500 -0.245 0.000 2.357 274 R HA 0.569 4.907 4.340 -0.003 0.000 0.296 274 R C 0.300 176.645 176.300 0.075 0.000 1.052 274 R CA -0.251 55.605 56.100 -0.407 0.000 0.988 274 R CB 0.621 30.743 30.300 -0.298 0.000 1.025 274 R HN 1.125 nan 8.270 nan 0.000 0.469 275 G N 1.256 110.158 108.800 0.171 0.000 2.572 275 G HA2 0.325 4.283 3.960 -0.003 0.000 0.261 275 G HA3 0.325 4.283 3.960 -0.003 0.000 0.261 275 G C 0.404 175.356 174.900 0.086 0.000 1.197 275 G CA -0.075 45.130 45.100 0.173 0.000 0.870 275 G HN 0.781 nan 8.290 nan 0.000 0.548 276 A N 0.526 123.368 122.820 0.036 0.000 2.218 276 A HA 0.279 4.597 4.320 -0.003 0.000 0.209 276 A C 2.011 179.611 177.584 0.028 0.000 1.168 276 A CA 0.236 52.285 52.037 0.021 0.000 0.804 276 A CB -0.155 18.843 19.000 -0.004 0.000 0.834 276 A HN 0.505 nan 8.150 nan 0.000 0.482 277 L N -0.836 120.414 121.223 0.045 0.000 1.984 277 L HA -0.011 4.328 4.340 -0.003 0.000 0.207 277 L C 2.450 179.349 176.870 0.049 0.000 1.111 277 L CA 1.787 56.655 54.840 0.047 0.000 0.770 277 L CB -0.706 41.392 42.059 0.064 0.000 0.900 277 L HN 0.473 nan 8.230 nan 0.000 0.441 278 T N -3.940 110.653 114.554 0.065 0.000 3.040 278 T HA 0.396 4.745 4.350 -0.003 0.000 0.266 278 T C 1.005 175.734 174.700 0.048 0.000 1.005 278 T CA 0.317 62.444 62.100 0.045 0.000 0.906 278 T CB 0.995 69.881 68.868 0.030 0.000 1.082 278 T HN 0.602 nan 8.240 nan 0.000 0.531 279 G N 1.565 110.407 108.800 0.070 0.000 2.163 279 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.213 279 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.213 279 G C -0.171 174.779 174.900 0.084 0.000 0.991 279 G CA -0.473 44.670 45.100 0.071 0.000 0.653 279 G HN 0.559 nan 8.290 nan 0.000 0.518 280 N N 0.660 119.397 118.700 0.061 0.000 2.399 280 N HA 0.399 5.137 4.740 -0.003 0.000 0.250 280 N C 0.040 175.467 175.510 -0.139 0.000 1.272 280 N CA 0.221 53.233 53.050 -0.063 0.000 0.928 280 N CB 0.274 38.631 38.487 -0.218 0.000 1.158 280 N HN 0.392 nan 8.380 nan 0.000 0.463 281 H N 0.355 119.194 119.070 -0.384 0.000 2.529 281 H HA 0.345 4.899 4.556 -0.003 0.000 0.348 281 H C -0.766 174.131 175.328 -0.719 0.000 1.152 281 H CA -0.259 55.583 56.048 -0.343 0.000 1.202 281 H CB 1.042 30.694 29.762 -0.183 0.000 1.562 281 H HN 0.435 nan 8.280 nan 0.000 0.515 282 Y N 1.182 121.177 120.300 -0.507 0.000 2.499 282 Y HA 0.238 4.787 4.550 -0.003 0.000 0.347 282 Y C -2.190 173.433 175.900 -0.462 0.000 0.987 282 Y CA -2.843 54.925 58.100 -0.554 0.000 1.044 282 Y CB 1.463 39.410 38.460 -0.854 0.000 1.245 282 Y HN 0.456 nan 8.280 nan 0.000 0.461 283 P HA 0.064 nan 4.420 nan 0.000 0.271 283 P C -0.729 176.688 177.300 0.195 0.000 1.216 283 P CA -0.033 63.106 63.100 0.065 0.000 0.771 283 P CB 1.114 32.854 31.700 0.066 0.000 0.864 284 E N 1.865 122.197 120.200 0.220 0.000 2.371 284 E HA 0.202 4.550 4.350 -0.003 0.000 0.257 284 E C 0.336 177.038 176.600 0.170 0.000 1.134 284 E CA -0.814 55.744 56.400 0.263 0.000 0.919 284 E CB 0.419 30.241 29.700 0.204 0.000 1.025 284 E HN 0.469 nan 8.360 nan 0.000 0.438 285 L N -1.200 120.106 121.223 0.137 0.000 2.456 285 L HA 0.387 4.725 4.340 -0.003 0.000 0.272 285 L C 0.858 177.780 176.870 0.086 0.000 1.189 285 L CA 0.279 55.178 54.840 0.098 0.000 0.846 285 L CB 0.268 42.369 42.059 0.070 0.000 1.111 285 L HN 0.808 nan 8.230 nan 0.000 0.475 286 G N 2.549 111.396 108.800 0.078 0.000 2.254 286 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.225 286 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.225 286 G C 0.263 175.208 174.900 0.076 0.000 1.003 286 G CA 0.186 45.330 45.100 0.074 0.000 0.622 286 G HN 0.867 nan 8.290 nan 0.000 0.507 287 M N 2.339 121.988 119.600 0.082 0.000 2.252 287 M HA 0.328 4.806 4.480 -0.003 0.000 0.333 287 M C 0.980 177.331 176.300 0.085 0.000 1.111 287 M CA 0.234 55.583 55.300 0.081 0.000 1.140 287 M CB 0.131 32.781 32.600 0.082 0.000 1.538 287 M HN 0.558 nan 8.290 nan 0.000 0.448 288 N N 4.215 122.971 118.700 0.094 0.000 2.356 288 N HA 0.095 4.833 4.740 -0.003 0.000 0.252 288 N C 0.632 176.211 175.510 0.116 0.000 1.241 288 N CA 0.431 53.547 53.050 0.109 0.000 0.861 288 N CB 0.687 39.252 38.487 0.130 0.000 1.075 288 N HN 0.739 nan 8.380 nan 0.000 0.461 289 A N 3.120 126.009 122.820 0.115 0.000 1.884 289 A HA -0.257 4.062 4.320 -0.003 0.000 0.219 289 A C 1.834 179.492 177.584 0.123 0.000 1.197 289 A CA 1.654 53.756 52.037 0.109 0.000 0.637 289 A CB -1.246 17.819 19.000 0.107 0.000 0.827 289 A HN 0.823 nan 8.150 nan 0.000 0.450 290 F N 1.236 121.210 119.950 0.041 0.000 2.069 290 F HA -0.191 4.334 4.527 -0.003 0.000 0.298 290 F C 2.665 178.491 175.800 0.043 0.000 1.113 290 F CA 2.016 60.038 58.000 0.036 0.000 1.214 290 F CB -0.586 38.430 39.000 0.026 0.000 0.978 290 F HN 0.206 nan 8.300 nan 0.000 0.474 291 S N 0.355 116.076 115.700 0.035 0.000 2.356 291 S HA -0.177 4.291 4.470 -0.003 0.000 0.223 291 S C 2.317 176.868 174.600 -0.081 0.000 1.032 291 S CA 1.112 59.281 58.200 -0.051 0.000 1.005 291 S CB -0.958 62.292 63.200 0.084 0.000 0.867 291 S HN 0.552 nan 8.310 nan 0.000 0.449 292 A N 0.839 123.651 122.820 -0.013 0.000 1.908 292 A HA -0.074 4.245 4.320 -0.003 0.000 0.218 292 A C 2.305 179.874 177.584 -0.025 0.000 1.181 292 A CA 1.756 53.797 52.037 0.005 0.000 0.627 292 A CB -0.713 18.314 19.000 0.045 0.000 0.818 292 A HN 0.373 nan 8.150 nan 0.000 0.445 293 V N -1.204 118.669 119.914 -0.068 0.000 2.426 293 V HA -0.091 4.027 4.120 -0.003 0.000 0.242 293 V C 2.346 178.356 176.094 -0.140 0.000 1.036 293 V CA 1.683 63.940 62.300 -0.072 0.000 1.044 293 V CB -0.152 31.644 31.823 -0.046 0.000 0.688 293 V HN 0.329 nan 8.190 nan 0.000 0.462 294 V N -1.695 118.022 119.914 -0.329 0.000 2.992 294 V HA -0.054 4.064 4.120 -0.003 0.000 0.250 294 V C 2.005 177.931 176.094 -0.280 0.000 1.090 294 V CA 1.432 63.496 62.300 -0.392 0.000 1.101 294 V CB 0.254 31.584 31.823 -0.822 0.000 0.743 294 V HN 0.597 nan 8.190 nan 0.000 0.468 295 C N -0.304 118.840 119.300 -0.259 0.000 2.378 295 C HA 0.417 4.875 4.460 -0.003 0.000 0.389 295 C C 2.997 178.001 174.990 0.024 0.000 1.394 295 C CA 0.252 59.221 59.018 -0.081 0.000 2.275 295 C CB -0.471 27.229 27.740 -0.067 0.000 2.567 295 C HN 0.508 nan 8.230 nan 0.000 0.556 296 A N 2.358 125.172 122.820 -0.010 0.000 1.917 296 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 296 A C -0.046 177.529 177.584 -0.015 0.000 1.182 296 A CA 2.183 54.220 52.037 0.000 0.000 0.633 296 A CB -1.915 17.082 19.000 -0.006 0.000 0.819 296 A HN 0.449 nan 8.150 nan 0.000 0.448 297 P HA -0.186 nan 4.420 nan 0.000 0.215 297 P C 1.491 178.786 177.300 -0.009 0.000 1.157 297 P CA 1.335 64.415 63.100 -0.032 0.000 0.874 297 P CB -0.145 31.568 31.700 0.021 0.000 0.790 298 F N -0.200 119.718 119.950 -0.053 0.000 2.084 298 F HA -0.118 4.407 4.527 -0.003 0.000 0.296 298 F C 2.028 177.828 175.800 0.001 0.000 1.111 298 F CA 1.330 59.318 58.000 -0.019 0.000 1.224 298 F CB -0.928 38.056 39.000 -0.026 0.000 0.991 298 F HN -0.280 nan 8.300 nan 0.000 0.471 299 L N 0.098 121.408 121.223 0.146 0.000 2.081 299 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 299 L C 2.559 179.392 176.870 -0.061 0.000 1.080 299 L CA 1.471 56.347 54.840 0.060 0.000 0.754 299 L CB -1.352 40.760 42.059 0.089 0.000 0.893 299 L HN 0.377 nan 8.230 nan 0.000 0.433 300 G N -1.774 106.963 108.800 -0.106 0.000 2.920 300 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.208 300 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.208 300 G C 1.393 176.169 174.900 -0.207 0.000 1.159 300 G CA 0.811 45.821 45.100 -0.151 0.000 0.784 300 G HN 0.511 nan 8.290 nan 0.000 0.535 301 S N -1.871 113.688 115.700 -0.236 0.000 2.628 301 S HA 0.226 4.695 4.470 -0.003 0.000 0.246 301 S C 0.373 174.814 174.600 -0.264 0.000 1.062 301 S CA -0.605 57.456 58.200 -0.230 0.000 1.028 301 S CB -0.141 62.933 63.200 -0.210 0.000 0.985 301 S HN 0.175 nan 8.310 nan 0.000 0.551 302 Y N 4.009 123.973 120.300 -0.560 0.000 2.544 302 Y HA 0.498 5.046 4.550 -0.003 0.000 0.330 302 Y C 0.242 175.939 175.900 -0.339 0.000 1.136 302 Y CA -0.196 57.532 58.100 -0.621 0.000 1.417 302 Y CB 0.346 38.107 38.460 -1.166 0.000 1.229 302 Y HN 0.161 nan 8.280 nan 0.000 0.532 303 R N 4.233 124.156 120.500 -0.962 0.000 2.807 303 R HA 0.354 4.692 4.340 -0.003 0.000 0.276 303 R C -1.279 174.460 176.300 -0.935 0.000 0.979 303 R CA -1.196 54.458 56.100 -0.745 0.000 0.928 303 R CB 1.535 31.602 30.300 -0.390 0.000 1.191 303 R HN 0.589 nan 8.270 nan 0.000 0.471 304 N N 2.189 120.514 118.700 -0.624 0.000 2.675 304 N HA 0.212 4.950 4.740 -0.003 0.000 0.254 304 N C -2.411 172.929 175.510 -0.284 0.000 1.224 304 N CA -1.930 50.861 53.050 -0.432 0.000 0.777 304 N CB 1.592 39.877 38.487 -0.338 0.000 1.256 304 N HN 0.195 nan 8.380 nan 0.000 0.531 305 P HA -0.116 nan 4.420 nan 0.000 0.216 305 P C 1.105 178.332 177.300 -0.122 0.000 1.154 305 P CA 1.634 64.644 63.100 -0.149 0.000 0.865 305 P CB 0.345 31.975 31.700 -0.117 0.000 0.789 306 T N -0.622 113.864 114.554 -0.113 0.000 2.759 306 T HA -0.109 4.239 4.350 -0.003 0.000 0.269 306 T C 1.470 176.115 174.700 -0.092 0.000 1.042 306 T CA 1.065 63.114 62.100 -0.085 0.000 1.140 306 T CB -0.657 68.170 68.868 -0.069 0.000 0.864 306 T HN 0.126 nan 8.240 nan 0.000 0.455 307 L N -0.017 121.126 121.223 -0.133 0.000 2.607 307 L HA 0.306 4.645 4.340 -0.003 0.000 0.228 307 L C 1.819 178.584 176.870 -0.175 0.000 1.123 307 L CA 0.208 54.958 54.840 -0.150 0.000 0.890 307 L CB -0.166 41.778 42.059 -0.193 0.000 1.103 307 L HN 0.477 nan 8.230 nan 0.000 0.468 308 G N 1.154 109.856 108.800 -0.162 0.000 2.143 308 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.248 308 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.248 308 G C 0.252 175.018 174.900 -0.224 0.000 0.991 308 G CA -0.207 44.819 45.100 -0.124 0.000 0.689 308 G HN 0.322 nan 8.290 nan 0.000 0.522 309 I N 2.487 122.790 120.570 -0.445 0.000 2.311 309 I HA 0.283 4.451 4.170 -0.003 0.000 0.297 309 I C 0.654 176.564 176.117 -0.345 0.000 1.131 309 I CA -0.211 60.620 61.300 -0.781 0.000 1.289 309 I CB 0.116 37.603 38.000 -0.854 0.000 1.446 309 I HN 0.369 nan 8.210 nan 0.000 0.524 310 D N 3.056 123.410 120.400 -0.076 0.000 2.658 310 D HA 0.159 4.797 4.640 -0.003 0.000 0.243 310 D C 0.629 176.983 176.300 0.090 0.000 1.159 310 D CA -0.485 53.518 54.000 0.005 0.000 1.084 310 D CB 0.246 41.065 40.800 0.031 0.000 1.227 310 D HN 0.096 nan 8.370 nan 0.000 0.636 311 D N -0.930 119.509 120.400 0.064 0.000 2.221 311 D HA -0.092 4.547 4.640 -0.003 0.000 0.204 311 D C 1.851 178.202 176.300 0.085 0.000 0.982 311 D CA 0.886 54.929 54.000 0.071 0.000 0.857 311 D CB -0.072 40.764 40.800 0.061 0.000 0.934 311 D HN 0.310 nan 8.370 nan 0.000 0.475 312 R N -0.936 119.630 120.500 0.110 0.000 2.237 312 R HA -0.082 4.257 4.340 -0.003 0.000 0.219 312 R C 1.391 177.664 176.300 -0.045 0.000 1.080 312 R CA 0.607 56.724 56.100 0.030 0.000 0.995 312 R CB -0.127 30.185 30.300 0.021 0.000 0.875 312 R HN 0.291 nan 8.270 nan 0.000 0.462 313 W N 0.165 121.413 121.300 -0.087 0.000 3.197 313 W HA 0.189 4.847 4.660 -0.003 0.000 0.274 313 W C 1.354 177.794 176.519 -0.130 0.000 1.297 313 W CA 0.024 57.313 57.345 -0.093 0.000 1.662 313 W CB 0.106 29.527 29.460 -0.065 0.000 1.106 313 W HN -0.021 nan 8.180 nan 0.000 0.663 314 L N -0.236 120.996 121.223 0.015 0.000 2.179 314 L HA -0.024 4.315 4.340 -0.003 0.000 0.208 314 L C 1.335 177.994 176.870 -0.351 0.000 1.096 314 L CA 0.776 55.561 54.840 -0.092 0.000 0.779 314 L CB -0.690 41.374 42.059 0.009 0.000 0.922 314 L HN -0.111 nan 8.230 nan 0.000 0.443 315 E N 1.832 121.614 120.200 -0.696 0.000 2.414 315 E HA 0.035 4.384 4.350 -0.003 0.000 0.263 315 E C -0.514 175.912 176.600 -0.290 0.000 1.000 315 E CA 0.052 55.971 56.400 -0.801 0.000 0.914 315 E CB 0.461 29.802 29.700 -0.598 0.000 0.948 315 E HN 0.446 nan 8.360 nan 0.000 0.444 316 N N 1.283 119.893 118.700 -0.150 0.000 2.934 316 N HA 0.148 4.887 4.740 -0.003 0.000 0.253 316 N C -1.243 174.266 175.510 -0.002 0.000 1.466 316 N CA -0.612 52.402 53.050 -0.059 0.000 0.858 316 N CB 0.905 39.372 38.487 -0.033 0.000 1.459 316 N HN 0.321 nan 8.380 nan 0.000 0.532 317 D N -1.909 118.506 120.400 0.025 0.000 2.462 317 D HA 0.265 4.903 4.640 -0.003 0.000 0.221 317 D C 1.016 177.363 176.300 0.077 0.000 1.173 317 D CA 0.195 54.235 54.000 0.067 0.000 0.831 317 D CB -0.327 40.543 40.800 0.117 0.000 1.001 317 D HN 1.071 nan 8.370 nan 0.000 0.499 318 G N 0.153 108.978 108.800 0.042 0.000 2.234 318 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.235 318 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.235 318 G C 0.690 175.596 174.900 0.010 0.000 0.997 318 G CA 0.351 45.476 45.100 0.041 0.000 0.623 318 G HN 0.341 nan 8.290 nan 0.000 0.514 319 I N -0.676 119.850 120.570 -0.073 0.000 4.547 319 I HA 0.292 4.460 4.170 -0.003 0.000 0.303 319 I C 0.557 176.580 176.117 -0.156 0.000 1.188 319 I CA 0.628 61.822 61.300 -0.177 0.000 1.320 319 I CB 0.682 38.335 38.000 -0.579 0.000 1.495 319 I HN 0.026 nan 8.210 nan 0.000 0.462 320 V N 2.271 122.090 119.914 -0.158 0.000 2.680 320 V HA 0.352 4.471 4.120 -0.003 0.000 0.309 320 V C -0.588 175.492 176.094 -0.022 0.000 1.052 320 V CA -0.864 61.397 62.300 -0.065 0.000 0.908 320 V CB 1.939 33.730 31.823 -0.053 0.000 1.001 320 V HN 0.252 nan 8.190 nan 0.000 0.431 321 N N 1.943 120.642 118.700 -0.001 0.000 2.468 321 N HA 0.158 4.897 4.740 -0.003 0.000 0.265 321 N C 1.164 176.585 175.510 -0.148 0.000 1.199 321 N CA 0.059 53.081 53.050 -0.046 0.000 0.928 321 N CB 0.791 39.305 38.487 0.045 0.000 1.059 321 N HN 0.712 nan 8.380 nan 0.000 0.467 322 T N 0.418 114.882 114.554 -0.150 0.000 2.737 322 T HA -0.173 4.176 4.350 -0.003 0.000 0.269 322 T C 1.806 176.376 174.700 -0.216 0.000 1.040 322 T CA 0.828 62.844 62.100 -0.139 0.000 1.142 322 T CB -0.113 68.687 68.868 -0.113 0.000 0.861 322 T HN 0.389 nan 8.240 nan 0.000 0.456 323 V N 1.138 120.832 119.914 -0.367 0.000 2.867 323 V HA -0.097 4.021 4.120 -0.003 0.000 0.260 323 V C 2.391 178.193 176.094 -0.486 0.000 1.099 323 V CA 1.947 63.966 62.300 -0.468 0.000 1.122 323 V CB -0.440 30.947 31.823 -0.727 0.000 0.708 323 V HN 0.513 nan 8.190 nan 0.000 0.490 324 S N -1.074 114.339 115.700 -0.478 0.000 2.562 324 S HA 0.054 4.523 4.470 -0.003 0.000 0.221 324 S C 1.636 176.151 174.600 -0.140 0.000 0.975 324 S CA 0.792 58.792 58.200 -0.332 0.000 0.918 324 S CB -0.208 62.837 63.200 -0.259 0.000 0.772 324 S HN 0.687 nan 8.310 nan 0.000 0.531 325 M N 1.759 121.297 119.600 -0.104 0.000 2.501 325 M HA 0.104 4.583 4.480 -0.003 0.000 0.261 325 M C 1.673 178.014 176.300 0.068 0.000 1.129 325 M CA 0.407 55.717 55.300 0.017 0.000 1.126 325 M CB -0.352 32.264 32.600 0.027 0.000 1.359 325 M HN 0.309 nan 8.290 nan 0.000 0.471 326 N N 1.444 120.114 118.700 -0.050 0.000 2.520 326 N HA 0.049 4.787 4.740 -0.003 0.000 0.185 326 N C 0.533 175.883 175.510 -0.267 0.000 1.068 326 N CA 1.289 54.293 53.050 -0.076 0.000 0.911 326 N CB 0.070 38.513 38.487 -0.074 0.000 0.961 326 N HN 0.349 nan 8.380 nan 0.000 0.446 327 G N -0.732 107.768 108.800 -0.499 0.000 2.350 327 G HA2 0.140 4.099 3.960 -0.003 0.000 0.304 327 G HA3 0.140 4.099 3.960 -0.003 0.000 0.304 327 G C -3.515 170.857 174.900 -0.881 0.000 1.421 327 G CA -0.926 43.401 45.100 -1.288 0.000 0.934 327 G HN 0.048 nan 8.290 nan 0.000 0.632 328 P HA 0.277 nan 4.420 nan 0.000 0.276 328 P C -0.275 176.857 177.300 -0.281 0.000 1.235 328 P CA 0.114 62.960 63.100 -0.423 0.000 0.772 328 P CB 1.885 33.379 31.700 -0.342 0.000 0.871 329 K N 2.206 122.516 120.400 -0.149 0.000 2.485 329 K HA 0.148 4.466 4.320 -0.003 0.000 0.200 329 K C 0.651 177.238 176.600 -0.022 0.000 1.344 329 K CA -0.148 56.087 56.287 -0.087 0.000 0.948 329 K CB 0.292 32.743 32.500 -0.081 0.000 1.454 329 K HN 0.323 nan 8.250 nan 0.000 0.502 330 R N 1.395 121.904 120.500 0.016 0.000 2.404 330 R HA 0.104 4.443 4.340 -0.003 0.000 0.315 330 R C 0.478 176.794 176.300 0.026 0.000 1.032 330 R CA 0.837 56.964 56.100 0.045 0.000 0.992 330 R CB 0.154 30.509 30.300 0.091 0.000 0.959 330 R HN 0.596 nan 8.270 nan 0.000 0.428 331 G N 1.721 110.537 108.800 0.026 0.000 2.148 331 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.254 331 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.254 331 G C 0.065 174.979 174.900 0.024 0.000 0.981 331 G CA 0.553 45.672 45.100 0.032 0.000 0.670 331 G HN 0.593 nan 8.290 nan 0.000 0.528 332 S N -0.851 114.851 115.700 0.004 0.000 2.568 332 S HA 0.738 5.206 4.470 -0.003 0.000 0.302 332 S C 1.146 175.744 174.600 -0.003 0.000 1.082 332 S CA 0.655 58.849 58.200 -0.009 0.000 1.009 332 S CB 1.679 64.848 63.200 -0.051 0.000 1.069 332 S HN 1.251 nan 8.310 nan 0.000 0.500 333 S N 1.763 117.465 115.700 0.004 0.000 2.559 333 S HA 0.282 4.750 4.470 -0.003 0.000 0.226 333 S C -0.250 174.355 174.600 0.008 0.000 1.000 333 S CA -0.455 57.750 58.200 0.009 0.000 0.948 333 S CB -0.259 62.951 63.200 0.017 0.000 0.870 333 S HN 0.654 nan 8.310 nan 0.000 0.497 334 D N 2.918 123.324 120.400 0.010 0.000 2.423 334 D HA 0.232 4.871 4.640 -0.003 0.000 0.238 334 D C 0.250 176.586 176.300 0.060 0.000 1.142 334 D CA 0.399 54.429 54.000 0.049 0.000 0.884 334 D CB 0.495 41.373 40.800 0.129 0.000 1.199 334 D HN 0.282 nan 8.370 nan 0.000 0.438 335 R N 1.399 121.950 120.500 0.086 0.000 2.474 335 R HA 0.595 4.933 4.340 -0.003 0.000 0.295 335 R C -0.341 176.045 176.300 0.143 0.000 0.980 335 R CA -0.699 55.445 56.100 0.074 0.000 0.934 335 R CB 1.287 31.611 30.300 0.039 0.000 1.101 335 R HN 0.367 nan 8.270 nan 0.000 0.469 336 I N 3.269 123.896 120.570 0.096 0.000 2.418 336 I HA 0.298 4.466 4.170 -0.003 0.000 0.287 336 I C -0.392 175.773 176.117 0.081 0.000 1.008 336 I CA -1.064 60.308 61.300 0.120 0.000 1.104 336 I CB 2.001 40.021 38.000 0.034 0.000 1.264 336 I HN 0.316 nan 8.210 nan 0.000 0.438 337 V N 4.712 124.686 119.914 0.101 0.000 2.588 337 V HA 0.666 4.785 4.120 -0.003 0.000 0.304 337 V C -2.662 173.483 176.094 0.085 0.000 1.042 337 V CA -2.322 60.022 62.300 0.073 0.000 0.877 337 V CB 1.646 33.508 31.823 0.065 0.000 0.996 337 V HN 0.490 nan 8.190 nan 0.000 0.425 338 P HA 0.059 nan 4.420 nan 0.000 0.267 338 P C -0.689 176.676 177.300 0.109 0.000 1.205 338 P CA 0.131 63.275 63.100 0.073 0.000 0.765 338 P CB 0.366 32.090 31.700 0.040 0.000 0.828 339 Y N 4.263 124.558 120.300 -0.008 0.000 2.805 339 Y HA -0.094 4.454 4.550 -0.003 0.000 0.331 339 Y C 1.197 177.096 175.900 -0.002 0.000 1.241 339 Y CA 0.437 58.532 58.100 -0.008 0.000 1.546 339 Y CB -0.077 38.366 38.460 -0.028 0.000 1.248 339 Y HN 0.411 nan 8.280 nan 0.000 0.559 340 D N 2.718 122.874 120.400 -0.407 0.000 2.479 340 D HA 0.227 4.865 4.640 -0.003 0.000 0.218 340 D C 1.393 177.365 176.300 -0.545 0.000 1.177 340 D CA 0.492 54.269 54.000 -0.372 0.000 0.830 340 D CB 0.141 40.843 40.800 -0.165 0.000 1.014 340 D HN 0.817 nan 8.370 nan 0.000 0.503 341 G N 0.560 108.671 108.800 -1.149 0.000 2.278 341 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.210 341 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.210 341 G C 0.347 175.062 174.900 -0.308 0.000 1.000 341 G CA 0.148 44.805 45.100 -0.737 0.000 0.635 341 G HN 0.808 nan 8.290 nan 0.000 0.495 342 T N 0.023 114.466 114.554 -0.186 0.000 2.809 342 T HA 0.726 5.074 4.350 -0.003 0.000 0.284 342 T C -0.017 174.779 174.700 0.161 0.000 0.992 342 T CA -0.730 61.393 62.100 0.038 0.000 0.957 342 T CB 1.905 70.782 68.868 0.016 0.000 0.942 342 T HN 0.530 nan 8.240 nan 0.000 0.439 343 L N 3.273 124.636 121.223 0.235 0.000 2.410 343 L HA 0.412 4.751 4.340 -0.003 0.000 0.273 343 L C 0.576 177.642 176.870 0.326 0.000 1.152 343 L CA -0.331 54.666 54.840 0.261 0.000 0.855 343 L CB 0.482 42.617 42.059 0.127 0.000 1.129 343 L HN 0.600 nan 8.230 nan 0.000 0.463 344 K N 3.297 123.866 120.400 0.282 0.000 2.203 344 K HA 0.462 4.781 4.320 -0.003 0.000 0.251 344 K C -0.717 175.894 176.600 0.018 0.000 0.944 344 K CA -0.946 55.442 56.287 0.169 0.000 0.829 344 K CB 2.042 34.590 32.500 0.079 0.000 1.125 344 K HN 0.349 nan 8.250 nan 0.000 0.430 345 K N 0.166 120.384 120.400 -0.304 0.000 2.202 345 K HA 0.167 4.486 4.320 -0.003 0.000 0.264 345 K C 0.785 177.250 176.600 -0.225 0.000 1.010 345 K CA 0.688 56.643 56.287 -0.553 0.000 0.940 345 K CB 0.891 32.984 32.500 -0.679 0.000 0.983 345 K HN 0.845 nan 8.250 nan 0.000 0.475 346 G N 0.046 108.756 108.800 -0.150 0.000 2.175 346 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.265 346 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.265 346 G C -0.058 174.768 174.900 -0.122 0.000 0.979 346 G CA 0.675 45.728 45.100 -0.077 0.000 0.663 346 G HN 0.571 nan 8.290 nan 0.000 0.533 347 V N -5.215 114.629 119.914 -0.117 0.000 3.160 347 V HA 0.884 5.002 4.120 -0.003 0.000 0.310 347 V C -0.427 175.549 176.094 -0.196 0.000 1.181 347 V CA -2.378 59.845 62.300 -0.128 0.000 1.047 347 V CB 1.285 33.102 31.823 -0.010 0.000 1.068 347 V HN 0.352 nan 8.190 nan 0.000 0.441 348 W N 1.547 122.832 121.300 -0.026 0.000 2.335 348 W HA 0.518 5.176 4.660 -0.003 0.000 0.306 348 W C 0.400 176.939 176.519 0.033 0.000 1.216 348 W CA -0.175 57.175 57.345 0.009 0.000 1.237 348 W CB 0.656 30.063 29.460 -0.089 0.000 1.243 348 W HN 0.525 nan 8.180 nan 0.000 0.493 349 N N 3.608 122.432 118.700 0.206 0.000 2.469 349 N HA -0.038 4.701 4.740 -0.003 0.000 0.239 349 N C -0.714 174.857 175.510 0.102 0.000 1.053 349 N CA -0.160 52.982 53.050 0.154 0.000 0.937 349 N CB 0.792 39.357 38.487 0.130 0.000 1.163 349 N HN 0.415 nan 8.380 nan 0.000 0.509 350 D N 3.392 123.855 120.400 0.104 0.000 2.346 350 D HA 0.001 4.639 4.640 -0.003 0.000 0.267 350 D C 0.883 177.157 176.300 -0.044 0.000 1.320 350 D CA -0.103 53.917 54.000 0.033 0.000 0.951 350 D CB 0.676 41.504 40.800 0.047 0.000 1.079 350 D HN 0.280 nan 8.370 nan 0.000 0.509 351 M N 2.332 121.771 119.600 -0.268 0.000 2.628 351 M HA 0.215 4.694 4.480 -0.003 0.000 0.232 351 M C 1.139 177.349 176.300 -0.151 0.000 1.128 351 M CA 0.070 55.114 55.300 -0.426 0.000 1.040 351 M CB -1.016 30.833 32.600 -1.252 0.000 1.608 351 M HN 0.538 nan 8.290 nan 0.000 0.507 352 G N 0.357 109.137 108.800 -0.034 0.000 2.603 352 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.686 352 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.686 352 G C -0.809 174.195 174.900 0.175 0.000 1.286 352 G CA -0.986 44.150 45.100 0.060 0.000 0.871 352 G HN 0.192 nan 8.290 nan 0.000 0.568 353 T N 0.936 115.547 114.554 0.095 0.000 2.797 353 T HA 0.642 4.990 4.350 -0.003 0.000 0.279 353 T C -0.935 173.811 174.700 0.077 0.000 0.991 353 T CA -0.105 62.088 62.100 0.156 0.000 0.979 353 T CB 1.192 70.096 68.868 0.061 0.000 0.943 353 T HN 0.489 nan 8.240 nan 0.000 0.444 354 Y N 1.700 122.048 120.300 0.080 0.000 2.387 354 Y HA 0.339 4.888 4.550 -0.003 0.000 0.336 354 Y C 1.090 176.968 175.900 -0.036 0.000 1.067 354 Y CA -1.395 56.725 58.100 0.032 0.000 1.114 354 Y CB 1.067 39.524 38.460 -0.005 0.000 1.208 354 Y HN 0.613 nan 8.280 nan 0.000 0.458 355 N N 2.577 121.318 118.700 0.069 0.000 3.254 355 N HA 0.290 5.028 4.740 -0.003 0.000 0.308 355 N C -1.626 173.865 175.510 -0.031 0.000 1.281 355 N CA 0.109 53.178 53.050 0.031 0.000 1.212 355 N CB -0.070 38.441 38.487 0.039 0.000 1.478 355 N HN 0.305 nan 8.380 nan 0.000 0.548 356 V N 1.236 121.091 119.914 -0.097 0.000 2.888 356 V HA 0.164 4.283 4.120 -0.003 0.000 0.309 356 V C -0.346 175.673 176.094 -0.126 0.000 1.114 356 V CA -1.070 61.090 62.300 -0.232 0.000 0.940 356 V CB 2.085 33.506 31.823 -0.670 0.000 1.021 356 V HN 0.455 nan 8.190 nan 0.000 0.426 357 D N 0.955 121.313 120.400 -0.070 0.000 2.423 357 D HA 0.157 4.795 4.640 -0.003 0.000 0.255 357 D C 1.117 177.447 176.300 0.050 0.000 1.174 357 D CA -0.074 53.939 54.000 0.021 0.000 1.008 357 D CB 0.489 41.328 40.800 0.064 0.000 1.101 357 D HN 0.578 nan 8.370 nan 0.000 0.516 358 H N -0.694 118.395 119.070 0.032 0.000 2.394 358 H HA -0.095 4.460 4.556 -0.003 0.000 0.297 358 H C 1.479 176.868 175.328 0.100 0.000 1.113 358 H CA 2.142 58.249 56.048 0.098 0.000 1.277 358 H CB 0.012 29.834 29.762 0.100 0.000 1.370 358 H HN 0.364 nan 8.280 nan 0.000 0.506 359 L N -0.789 120.493 121.223 0.098 0.000 2.463 359 L HA 0.060 4.399 4.340 -0.003 0.000 0.219 359 L C 2.012 178.819 176.870 -0.104 0.000 1.088 359 L CA 0.424 55.242 54.840 -0.037 0.000 0.849 359 L CB -0.072 42.020 42.059 0.056 0.000 1.012 359 L HN 0.288 nan 8.230 nan 0.000 0.468 360 E N 0.494 120.659 120.200 -0.059 0.000 2.152 360 E HA -0.208 4.141 4.350 -0.003 0.000 0.192 360 E C 1.969 178.510 176.600 -0.099 0.000 0.983 360 E CA 0.811 57.183 56.400 -0.047 0.000 0.818 360 E CB 0.035 29.708 29.700 -0.045 0.000 0.758 360 E HN 0.269 nan 8.360 nan 0.000 0.467 361 I N 1.377 121.801 120.570 -0.243 0.000 2.700 361 I HA -0.161 4.007 4.170 -0.003 0.000 0.261 361 I C 1.743 177.801 176.117 -0.097 0.000 1.219 361 I CA 1.040 62.154 61.300 -0.309 0.000 1.463 361 I CB 0.093 37.876 38.000 -0.361 0.000 1.092 361 I HN 0.116 nan 8.210 nan 0.000 0.452 362 I N -3.803 116.580 120.570 -0.311 0.000 4.025 362 I HA 0.538 4.707 4.170 -0.003 0.000 0.336 362 I C 1.455 177.386 176.117 -0.310 0.000 1.390 362 I CA 0.364 61.398 61.300 -0.444 0.000 1.099 362 I CB -0.171 37.128 38.000 -1.169 0.000 1.049 362 I HN 0.118 nan 8.210 nan 0.000 0.394 363 G N 1.612 110.349 108.800 -0.106 0.000 2.179 363 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.260 363 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.260 363 G C 0.738 175.604 174.900 -0.057 0.000 0.977 363 G CA 0.490 45.571 45.100 -0.033 0.000 0.641 363 G HN 0.273 nan 8.290 nan 0.000 0.533 364 V N 0.175 120.014 119.914 -0.124 0.000 2.626 364 V HA 0.101 4.219 4.120 -0.003 0.000 0.252 364 V C 1.163 177.342 176.094 0.142 0.000 1.067 364 V CA 2.166 64.499 62.300 0.055 0.000 1.081 364 V CB -0.063 31.761 31.823 0.001 0.000 0.686 364 V HN 0.601 nan 8.190 nan 0.000 0.468 365 D N -0.354 120.089 120.400 0.071 0.000 2.362 365 D HA 0.357 4.995 4.640 -0.003 0.000 0.247 365 D C -2.667 173.689 176.300 0.092 0.000 1.050 365 D CA -2.189 51.865 54.000 0.090 0.000 0.839 365 D CB 2.281 43.127 40.800 0.077 0.000 1.283 365 D HN 0.050 nan 8.370 nan 0.000 0.477 366 P HA 0.177 nan 4.420 nan 0.000 0.271 366 P C -0.934 176.429 177.300 0.105 0.000 1.218 366 P CA -0.310 62.853 63.100 0.105 0.000 0.780 366 P CB 0.632 32.388 31.700 0.093 0.000 0.901 367 N N 3.030 121.807 118.700 0.128 0.000 3.151 367 N HA 0.165 4.904 4.740 -0.003 0.000 0.219 367 N C -2.336 173.266 175.510 0.153 0.000 1.434 367 N CA -1.394 51.738 53.050 0.137 0.000 0.767 367 N CB 0.385 38.964 38.487 0.153 0.000 1.564 367 N HN -0.006 nan 8.380 nan 0.000 0.612 368 P HA -0.047 nan 4.420 nan 0.000 0.218 368 P C 0.910 178.265 177.300 0.091 0.000 1.146 368 P CA 1.107 64.257 63.100 0.084 0.000 0.813 368 P CB 0.424 32.162 31.700 0.064 0.000 0.778 369 S N -1.773 113.997 115.700 0.117 0.000 2.515 369 S HA -0.021 4.448 4.470 -0.003 0.000 0.231 369 S C 0.508 175.227 174.600 0.198 0.000 0.987 369 S CA 0.182 58.458 58.200 0.126 0.000 0.936 369 S CB -0.604 62.664 63.200 0.115 0.000 0.766 369 S HN 0.103 nan 8.310 nan 0.000 0.528 370 F N 3.285 123.257 119.950 0.036 0.000 2.361 370 F HA 0.358 4.883 4.527 -0.003 0.000 0.364 370 F C -0.180 175.640 175.800 0.033 0.000 1.120 370 F CA -2.212 55.808 58.000 0.034 0.000 1.102 370 F CB 0.595 39.599 39.000 0.006 0.000 1.183 370 F HN -0.166 nan 8.300 nan 0.000 0.476 371 D N 7.115 127.303 120.400 -0.353 0.000 2.551 371 D HA -0.016 4.623 4.640 -0.003 0.000 0.223 371 D C 1.612 177.445 176.300 -0.778 0.000 1.144 371 D CA 0.294 54.049 54.000 -0.408 0.000 1.025 371 D CB -0.129 40.561 40.800 -0.183 0.000 1.085 371 D HN 0.819 nan 8.370 nan 0.000 0.506 372 I N 2.481 122.463 120.570 -0.980 0.000 2.264 372 I HA -0.256 3.913 4.170 -0.003 0.000 0.248 372 I C 2.314 178.367 176.117 -0.107 0.000 1.111 372 I CA 0.908 61.762 61.300 -0.743 0.000 1.382 372 I CB 0.148 38.067 38.000 -0.134 0.000 1.060 372 I HN 0.241 nan 8.210 nan 0.000 0.418 373 R N 0.663 120.966 120.500 -0.329 0.000 2.073 373 R HA -0.187 4.151 4.340 -0.003 0.000 0.234 373 R C 2.305 178.499 176.300 -0.176 0.000 1.134 373 R CA 1.661 57.467 56.100 -0.490 0.000 0.952 373 R CB -0.353 29.402 30.300 -0.909 0.000 0.850 373 R HN 0.493 nan 8.270 nan 0.000 0.433 374 A N 0.302 123.011 122.820 -0.185 0.000 1.933 374 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 374 A C 1.962 179.510 177.584 -0.061 0.000 1.175 374 A CA 1.204 53.178 52.037 -0.104 0.000 0.628 374 A CB -0.743 18.203 19.000 -0.090 0.000 0.814 374 A HN 0.527 nan 8.150 nan 0.000 0.444 375 F N -0.558 119.252 119.950 -0.233 0.000 2.069 375 F HA -0.237 4.288 4.527 -0.003 0.000 0.298 375 F C 2.111 177.688 175.800 -0.371 0.000 1.113 375 F CA 2.059 59.883 58.000 -0.294 0.000 1.214 375 F CB -0.406 38.375 39.000 -0.365 0.000 0.978 375 F HN 0.291 nan 8.300 nan 0.000 0.474 376 Y N 0.227 120.560 120.300 0.056 0.000 2.293 376 Y HA -0.118 4.430 4.550 -0.003 0.000 0.291 376 Y C 2.289 178.076 175.900 -0.189 0.000 1.137 376 Y CA 1.248 59.309 58.100 -0.065 0.000 1.202 376 Y CB -0.590 37.968 38.460 0.163 0.000 0.990 376 Y HN 0.098 nan 8.280 nan 0.000 0.537 377 L N -0.604 120.611 121.223 -0.013 0.000 2.093 377 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 377 L C 2.645 179.392 176.870 -0.206 0.000 1.085 377 L CA 1.235 56.023 54.840 -0.087 0.000 0.755 377 L CB -0.383 41.673 42.059 -0.005 0.000 0.904 377 L HN 0.117 nan 8.230 nan 0.000 0.435 378 R N 0.229 120.601 120.500 -0.212 0.000 2.081 378 R HA -0.208 4.130 4.340 -0.003 0.000 0.235 378 R C 2.303 178.417 176.300 -0.309 0.000 1.131 378 R CA 1.397 57.365 56.100 -0.220 0.000 0.960 378 R CB -0.209 29.972 30.300 -0.198 0.000 0.856 378 R HN 0.181 nan 8.270 nan 0.000 0.436 379 L N 0.659 121.613 121.223 -0.449 0.000 2.093 379 L HA -0.013 4.326 4.340 -0.003 0.000 0.208 379 L C 2.187 178.818 176.870 -0.398 0.000 1.085 379 L CA 2.083 56.654 54.840 -0.448 0.000 0.755 379 L CB -0.748 40.932 42.059 -0.631 0.000 0.904 379 L HN 0.235 nan 8.230 nan 0.000 0.435 380 A N -0.764 121.771 122.820 -0.476 0.000 1.902 380 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 380 A C 2.339 179.478 177.584 -0.743 0.000 1.181 380 A CA 1.744 53.350 52.037 -0.717 0.000 0.623 380 A CB -0.734 17.584 19.000 -1.136 0.000 0.818 380 A HN 0.622 nan 8.150 nan 0.000 0.443 381 E N -0.313 119.550 120.200 -0.563 0.000 2.110 381 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 381 E C 2.129 178.629 176.600 -0.166 0.000 0.988 381 E CA 1.329 57.602 56.400 -0.212 0.000 0.804 381 E CB -0.151 29.510 29.700 -0.064 0.000 0.745 381 E HN 0.776 nan 8.360 nan 0.000 0.458 382 Q N 0.077 119.747 119.800 -0.216 0.000 2.079 382 Q HA -0.118 4.221 4.340 -0.003 0.000 0.200 382 Q C 2.442 178.289 176.000 -0.256 0.000 0.974 382 Q CA 1.102 56.791 55.803 -0.191 0.000 0.840 382 Q CB 0.000 28.622 28.738 -0.193 0.000 0.898 382 Q HN 0.373 nan 8.270 nan 0.000 0.430 383 L N 0.131 121.139 121.223 -0.357 0.000 2.093 383 L HA -0.119 4.220 4.340 -0.003 0.000 0.208 383 L C 2.424 179.007 176.870 -0.478 0.000 1.085 383 L CA 0.832 55.332 54.840 -0.567 0.000 0.755 383 L CB -0.521 41.061 42.059 -0.795 0.000 0.904 383 L HN 0.190 nan 8.230 nan 0.000 0.435 384 A N -0.168 122.503 122.820 -0.249 0.000 2.121 384 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 384 A C 2.413 179.988 177.584 -0.015 0.000 1.154 384 A CA 1.594 53.621 52.037 -0.017 0.000 0.679 384 A CB -0.438 18.662 19.000 0.165 0.000 0.795 384 A HN 0.514 nan 8.150 nan 0.000 0.458 385 S N -0.674 114.977 115.700 -0.081 0.000 2.528 385 S HA 0.244 4.712 4.470 -0.003 0.000 0.219 385 S C 0.533 175.066 174.600 -0.112 0.000 0.985 385 S CA -0.373 57.788 58.200 -0.066 0.000 0.914 385 S CB -0.602 62.563 63.200 -0.059 0.000 0.776 385 S HN 0.367 nan 8.310 nan 0.000 0.526 386 L N 2.385 123.489 121.223 -0.199 0.000 2.513 386 L HA 0.253 4.592 4.340 -0.003 0.000 0.272 386 L C 0.390 177.182 176.870 -0.131 0.000 1.187 386 L CA -0.202 54.427 54.840 -0.352 0.000 0.895 386 L CB 0.250 41.957 42.059 -0.587 0.000 1.147 386 L HN 0.302 nan 8.230 nan 0.000 0.483 387 Q N 5.951 125.718 119.800 -0.054 0.000 2.294 387 Q HA 0.307 4.646 4.340 -0.003 0.000 0.257 387 Q C -2.243 173.861 176.000 0.173 0.000 0.955 387 Q CA -1.282 54.563 55.803 0.070 0.000 0.936 387 Q CB 1.194 29.983 28.738 0.085 0.000 1.188 387 Q HN 0.271 nan 8.270 nan 0.000 0.420 388 P HA 0.000 nan 4.420 nan 0.000 0.216 388 P CA 0.000 63.182 63.100 0.137 0.000 0.800 388 P CB 0.000 31.745 31.700 0.076 0.000 0.726