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 3hnv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGTV LARPGTSVKM ScKASGYSFT NYWMHWVKQR PGQGLEWIGS DATA SEQUENCE IYPGNSDTNY KQKFKGKAKL TAVTSASTAY MEVNSLTNED SAVYYcTRFG DATA SEQUENCE NYVPFAYWGQ GTLVTVSAAT TTAPSVYPLV PGCSDTSGSS VTLGcLVKGY DATA SEQUENCE FPEPVTVKWN YGALSSGVRT VSSVLQSGFY SLSSLVTVPS STWPSQTVIc DATA SEQUENCE NVAHPASKTE LIKRIEPRIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.561 176.600 -0.065 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 V N 3.658 123.459 119.914 -0.188 0.000 2.521 2 V HA 0.181 4.291 4.120 -0.017 0.000 0.286 2 V C 0.082 176.066 176.094 -0.183 0.000 1.034 2 V CA 0.953 63.054 62.300 -0.330 0.000 1.045 2 V CB 0.913 32.057 31.823 -1.133 0.000 0.974 2 V HN 0.204 nan 8.190 nan 0.000 0.480 3 Q N 4.446 124.212 119.800 -0.056 0.000 2.372 3 Q HA 0.637 4.967 4.340 -0.017 0.000 0.273 3 Q C -1.425 174.591 176.000 0.026 0.000 1.078 3 Q CA -0.763 55.040 55.803 0.001 0.000 0.806 3 Q CB 2.914 31.654 28.738 0.003 0.000 1.332 3 Q HN 0.608 nan 8.270 nan 0.000 0.435 4 L N 2.602 123.848 121.223 0.038 0.000 2.345 4 L HA 0.390 4.720 4.340 -0.017 0.000 0.274 4 L C -0.777 176.096 176.870 0.006 0.000 0.999 4 L CA -0.737 54.114 54.840 0.019 0.000 0.849 4 L CB 1.579 43.645 42.059 0.011 0.000 1.220 4 L HN 0.439 nan 8.230 nan 0.000 0.422 5 Q N 3.456 123.242 119.800 -0.023 0.000 2.368 5 Q HA 0.324 4.654 4.340 -0.017 0.000 0.256 5 Q C -0.906 175.076 176.000 -0.029 0.000 0.980 5 Q CA -0.106 55.685 55.803 -0.020 0.000 0.887 5 Q CB 1.208 29.927 28.738 -0.030 0.000 1.221 5 Q HN 0.478 nan 8.270 nan 0.000 0.458 6 Q N 1.396 121.191 119.800 -0.008 0.000 2.227 6 Q HA 0.484 4.814 4.340 -0.017 0.000 0.245 6 Q C -0.133 175.874 176.000 0.011 0.000 0.926 6 Q CA -0.643 55.164 55.803 0.007 0.000 0.895 6 Q CB 1.375 30.125 28.738 0.021 0.000 1.230 6 Q HN 0.860 nan 8.270 nan 0.000 0.450 7 S N 0.071 115.788 115.700 0.029 0.000 2.596 7 S HA 0.383 4.842 4.470 -0.017 0.000 0.260 7 S C 0.501 175.108 174.600 0.011 0.000 1.336 7 S CA -0.545 57.668 58.200 0.020 0.000 0.993 7 S CB 0.545 63.767 63.200 0.037 0.000 0.923 7 S HN 0.701 nan 8.310 nan 0.000 0.567 8 G N -0.428 108.370 108.800 -0.003 0.000 2.588 8 G HA2 0.430 4.380 3.960 -0.017 0.000 0.281 8 G HA3 0.430 4.380 3.960 -0.017 0.000 0.281 8 G C -0.027 174.860 174.900 -0.023 0.000 1.236 8 G CA -0.534 44.554 45.100 -0.020 0.000 0.969 8 G HN 0.882 nan 8.290 nan 0.000 0.504 9 T N -1.191 113.337 114.554 -0.044 0.000 2.946 9 T HA 0.303 4.643 4.350 -0.017 0.000 0.311 9 T C -0.068 174.603 174.700 -0.048 0.000 1.063 9 T CA -0.005 62.065 62.100 -0.051 0.000 1.139 9 T CB 0.116 68.933 68.868 -0.086 0.000 0.994 9 T HN 0.341 nan 8.240 nan 0.000 0.547 10 V N 6.043 125.938 119.914 -0.032 0.000 2.656 10 V HA 0.557 4.667 4.120 -0.017 0.000 0.307 10 V C -0.406 175.674 176.094 -0.024 0.000 1.051 10 V CA -1.046 61.239 62.300 -0.025 0.000 0.893 10 V CB 1.668 33.485 31.823 -0.010 0.000 0.999 10 V HN 0.841 nan 8.190 nan 0.000 0.426 11 L N 4.390 125.600 121.223 -0.021 0.000 2.296 11 L HA 0.940 5.270 4.340 -0.017 0.000 0.286 11 L C -0.010 176.878 176.870 0.031 0.000 1.023 11 L CA -0.004 54.838 54.840 0.004 0.000 0.812 11 L CB 1.035 43.099 42.059 0.008 0.000 1.223 11 L HN 0.849 nan 8.230 nan 0.000 0.421 12 A N 5.336 128.185 122.820 0.048 0.000 2.435 12 A HA 0.761 5.071 4.320 -0.017 0.000 0.304 12 A C -0.570 177.049 177.584 0.058 0.000 1.064 12 A CA -0.856 51.207 52.037 0.043 0.000 0.727 12 A CB 1.197 20.212 19.000 0.025 0.000 1.284 12 A HN 0.732 nan 8.150 nan 0.000 0.415 13 R N 1.159 121.687 120.500 0.046 0.000 2.641 13 R HA 0.343 4.673 4.340 -0.017 0.000 0.269 13 R C -2.486 173.836 176.300 0.036 0.000 1.074 13 R CA -1.377 54.749 56.100 0.044 0.000 1.133 13 R CB 0.152 30.471 30.300 0.032 0.000 1.029 13 R HN 0.416 nan 8.270 nan 0.000 0.488 14 P HA -0.036 nan 4.420 nan 0.000 0.266 14 P C 0.547 177.858 177.300 0.018 0.000 1.195 14 P CA 0.813 63.930 63.100 0.029 0.000 0.768 14 P CB 0.624 32.339 31.700 0.025 0.000 0.838 15 G N 1.023 109.832 108.800 0.014 0.000 2.225 15 G HA2 -0.240 3.710 3.960 -0.017 0.000 0.254 15 G HA3 -0.240 3.710 3.960 -0.017 0.000 0.254 15 G C 0.510 175.410 174.900 0.001 0.000 0.988 15 G CA 0.537 45.640 45.100 0.006 0.000 0.625 15 G HN 0.818 nan 8.290 nan 0.000 0.527 16 T N -0.945 113.611 114.554 0.003 0.000 2.867 16 T HA 0.732 5.071 4.350 -0.017 0.000 0.286 16 T C 0.508 175.201 174.700 -0.012 0.000 1.022 16 T CA 0.670 62.767 62.100 -0.004 0.000 0.933 16 T CB 1.665 70.532 68.868 0.000 0.000 1.280 16 T HN 1.557 nan 8.240 nan 0.000 0.566 17 S N -0.681 115.005 115.700 -0.022 0.000 2.566 17 S HA 0.742 5.202 4.470 -0.017 0.000 0.298 17 S C -0.484 174.089 174.600 -0.045 0.000 1.083 17 S CA -0.734 57.443 58.200 -0.038 0.000 0.978 17 S CB 1.303 64.474 63.200 -0.049 0.000 1.073 17 S HN 1.400 nan 8.310 nan 0.000 0.491 18 V N -1.047 118.826 119.914 -0.068 0.000 2.680 18 V HA 0.762 4.872 4.120 -0.017 0.000 0.309 18 V C -0.700 175.329 176.094 -0.108 0.000 1.052 18 V CA -0.910 61.344 62.300 -0.076 0.000 0.908 18 V CB 1.466 33.244 31.823 -0.075 0.000 1.001 18 V HN 1.084 nan 8.190 nan 0.000 0.431 19 K N 5.093 125.445 120.400 -0.081 0.000 2.450 19 K HA 0.725 5.035 4.320 -0.017 0.000 0.257 19 K C -0.544 176.045 176.600 -0.018 0.000 0.953 19 K CA -0.677 55.565 56.287 -0.075 0.000 0.844 19 K CB 1.568 34.030 32.500 -0.064 0.000 1.103 19 K HN 1.016 nan 8.250 nan 0.000 0.429 20 M N 0.982 120.555 119.600 -0.046 0.000 2.705 20 M HA 0.572 5.042 4.480 -0.017 0.000 0.311 20 M C -0.654 175.722 176.300 0.127 0.000 1.214 20 M CA -0.631 54.687 55.300 0.030 0.000 0.920 20 M CB 1.918 34.517 32.600 -0.001 0.000 1.687 20 M HN 0.489 nan 8.290 nan 0.000 0.481 21 S N 0.448 116.235 115.700 0.145 0.000 2.634 21 S HA 0.773 5.233 4.470 -0.017 0.000 0.296 21 S C -1.119 173.531 174.600 0.083 0.000 1.104 21 S CA -0.785 57.421 58.200 0.010 0.000 0.920 21 S CB 1.899 65.017 63.200 -0.135 0.000 1.111 21 S HN 1.055 nan 8.310 nan 0.000 0.493 22 c N 2.270 120.845 118.600 -0.041 0.000 2.919 22 c HA 0.584 5.144 4.570 -0.017 0.000 0.337 22 c C -0.583 173.419 174.090 -0.147 0.000 1.039 22 c CA -0.521 55.769 56.329 -0.066 0.000 1.373 22 c CB -0.478 41.942 42.510 -0.151 0.000 1.843 22 c HN 1.072 nan 8.230 nan 0.000 0.493 23 K N 4.214 124.521 120.400 -0.155 0.000 2.276 23 K HA 0.669 4.979 4.320 -0.017 0.000 0.285 23 K C 0.103 176.606 176.600 -0.162 0.000 1.062 23 K CA 0.042 56.203 56.287 -0.210 0.000 0.918 23 K CB 0.953 33.346 32.500 -0.178 0.000 1.055 23 K HN 0.841 nan 8.250 nan 0.000 0.477 24 A N 3.095 125.775 122.820 -0.232 0.000 2.301 24 A HA 0.544 4.854 4.320 -0.017 0.000 0.312 24 A C -0.795 176.652 177.584 -0.228 0.000 1.182 24 A CA -0.547 51.419 52.037 -0.120 0.000 0.826 24 A CB 0.853 19.873 19.000 0.033 0.000 1.134 24 A HN 0.806 nan 8.150 nan 0.000 0.501 25 S N 0.269 115.895 115.700 -0.124 0.000 2.588 25 S HA 0.752 5.212 4.470 -0.017 0.000 0.275 25 S C 0.383 174.954 174.600 -0.050 0.000 1.130 25 S CA -0.009 58.107 58.200 -0.140 0.000 0.855 25 S CB 1.308 64.449 63.200 -0.098 0.000 1.116 25 S HN 2.572 nan 8.310 nan 0.000 0.472 26 G N 0.077 108.840 108.800 -0.062 0.000 2.157 26 G HA2 -0.099 3.850 3.960 -0.017 0.000 0.248 26 G HA3 -0.099 3.850 3.960 -0.017 0.000 0.248 26 G C -0.321 174.629 174.900 0.083 0.000 0.979 26 G CA 0.843 45.943 45.100 -0.000 0.000 0.650 26 G HN 2.121 nan 8.290 nan 0.000 0.529 27 Y N -1.674 118.570 120.300 -0.093 0.000 2.750 27 Y HA 0.677 5.217 4.550 -0.016 0.000 0.335 27 Y C -0.078 175.841 175.900 0.030 0.000 1.252 27 Y CA -0.996 57.066 58.100 -0.064 0.000 1.064 27 Y CB 0.403 38.739 38.460 -0.208 0.000 1.321 27 Y HN 0.753 nan 8.280 nan 0.000 0.451 28 S N 1.665 117.456 115.700 0.152 0.000 2.416 28 S HA 0.124 4.584 4.470 -0.017 0.000 0.302 28 S C 0.510 175.139 174.600 0.049 0.000 1.120 28 S CA -0.556 57.686 58.200 0.070 0.000 1.067 28 S CB -0.260 63.029 63.200 0.148 0.000 1.057 28 S HN 0.720 nan 8.310 nan 0.000 0.518 29 F N 4.656 124.366 119.950 -0.400 0.000 2.154 29 F HA -0.180 4.336 4.527 -0.018 0.000 0.301 29 F C 2.449 178.167 175.800 -0.137 0.000 1.087 29 F CA 2.195 59.972 58.000 -0.370 0.000 1.274 29 F CB -0.912 37.882 39.000 -0.343 0.000 1.009 29 F HN 0.700 nan 8.300 nan 0.000 0.485 30 T N -3.195 111.217 114.554 -0.237 0.000 3.118 30 T HA -0.005 4.335 4.350 -0.017 0.000 0.260 30 T C 1.187 175.515 174.700 -0.621 0.000 1.139 30 T CA 1.078 62.901 62.100 -0.461 0.000 1.085 30 T CB -0.746 67.983 68.868 -0.232 0.000 0.934 30 T HN 0.360 nan 8.240 nan 0.000 0.518 31 N N -0.172 118.344 118.700 -0.307 0.000 2.230 31 N HA 0.266 4.996 4.740 -0.017 0.000 0.202 31 N C -1.220 174.078 175.510 -0.352 0.000 1.119 31 N CA -0.269 52.614 53.050 -0.277 0.000 0.851 31 N CB 0.381 38.800 38.487 -0.114 0.000 0.990 31 N HN 0.406 nan 8.380 nan 0.000 0.497 32 Y N -1.139 119.038 120.300 -0.205 0.000 2.492 32 Y HA 0.320 4.859 4.550 -0.018 0.000 0.346 32 Y C -0.919 174.984 175.900 0.005 0.000 0.997 32 Y CA -1.407 56.743 58.100 0.084 0.000 1.025 32 Y CB 0.714 39.259 38.460 0.141 0.000 1.263 32 Y HN -0.034 nan 8.280 nan 0.000 0.454 33 W N 4.229 125.806 121.300 0.461 0.000 2.308 33 W HA 0.329 4.980 4.660 -0.015 0.000 0.324 33 W C 0.034 176.765 176.519 0.354 0.000 1.387 33 W CA -0.074 57.501 57.345 0.385 0.000 1.250 33 W CB 0.402 30.128 29.460 0.444 0.000 1.257 33 W HN 0.294 nan 8.180 nan 0.000 0.554 34 M N 5.190 124.995 119.600 0.341 0.000 2.129 34 M HA 0.288 4.758 4.480 -0.017 0.000 0.348 34 M C -0.666 175.722 176.300 0.146 0.000 1.116 34 M CA -0.062 55.360 55.300 0.203 0.000 1.022 34 M CB 0.346 32.983 32.600 0.062 0.000 1.599 34 M HN 0.362 nan 8.290 nan 0.000 0.449 35 H N 2.870 121.913 119.070 -0.045 0.000 2.533 35 H HA 0.403 4.950 4.556 -0.016 0.000 0.343 35 H C -1.521 173.568 175.328 -0.398 0.000 1.160 35 H CA -0.436 55.587 56.048 -0.043 0.000 1.218 35 H CB 1.263 31.089 29.762 0.106 0.000 1.566 35 H HN 0.695 nan 8.280 nan 0.000 0.522 36 W N 1.166 122.375 121.300 -0.153 0.000 2.702 36 W HA 0.479 5.130 4.660 -0.016 0.000 0.331 36 W C -0.904 175.511 176.519 -0.172 0.000 1.049 36 W CA -0.466 56.782 57.345 -0.161 0.000 1.230 36 W CB 1.618 30.971 29.460 -0.177 0.000 1.408 36 W HN 0.147 nan 8.180 nan 0.000 0.492 37 V N 2.915 122.950 119.914 0.201 0.000 2.709 37 V HA 0.439 4.549 4.120 -0.017 0.000 0.308 37 V C -0.575 175.693 176.094 0.290 0.000 1.062 37 V CA -1.586 60.846 62.300 0.220 0.000 0.901 37 V CB 1.942 33.915 31.823 0.249 0.000 1.003 37 V HN 0.424 nan 8.190 nan 0.000 0.425 38 K N 3.423 123.928 120.400 0.175 0.000 2.206 38 K HA 0.592 4.902 4.320 -0.017 0.000 0.264 38 K C -0.809 175.817 176.600 0.043 0.000 0.967 38 K CA -0.538 55.738 56.287 -0.017 0.000 0.844 38 K CB 1.593 34.083 32.500 -0.016 0.000 1.099 38 K HN 0.769 nan 8.250 nan 0.000 0.441 39 Q N 4.765 124.550 119.800 -0.025 0.000 2.363 39 Q HA 0.261 4.591 4.340 -0.017 0.000 0.265 39 Q C -1.167 174.820 176.000 -0.022 0.000 1.032 39 Q CA -0.709 55.126 55.803 0.054 0.000 0.746 39 Q CB 1.165 30.013 28.738 0.184 0.000 1.237 39 Q HN 0.545 nan 8.270 nan 0.000 0.475 40 R N 3.589 124.094 120.500 0.008 0.000 2.457 40 R HA 0.428 4.758 4.340 -0.017 0.000 0.284 40 R C -2.250 174.072 176.300 0.037 0.000 1.024 40 R CA -1.909 54.200 56.100 0.014 0.000 1.025 40 R CB 0.813 31.137 30.300 0.039 0.000 1.063 40 R HN 0.511 nan 8.270 nan 0.000 0.493 41 P HA -0.072 nan 4.420 nan 0.000 0.261 41 P C 0.287 177.616 177.300 0.047 0.000 1.183 41 P CA 0.585 63.713 63.100 0.047 0.000 0.761 41 P CB 0.361 32.095 31.700 0.056 0.000 0.785 42 G N 2.871 111.698 108.800 0.044 0.000 2.341 42 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.292 42 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.292 42 G C 0.356 175.283 174.900 0.044 0.000 1.021 42 G CA 0.517 45.642 45.100 0.041 0.000 0.905 42 G HN 0.681 nan 8.290 nan 0.000 0.508 43 Q N -1.159 118.671 119.800 0.050 0.000 2.038 43 Q HA 0.466 4.796 4.340 -0.017 0.000 0.240 43 Q C 1.326 177.368 176.000 0.070 0.000 0.831 43 Q CA 0.589 56.427 55.803 0.058 0.000 1.068 43 Q CB 0.143 28.918 28.738 0.062 0.000 1.241 43 Q HN 1.798 nan 8.270 nan 0.000 0.435 44 G N 0.682 109.520 108.800 0.063 0.000 2.598 44 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.269 44 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.269 44 G C -0.633 174.323 174.900 0.094 0.000 1.289 44 G CA -0.169 44.974 45.100 0.071 0.000 0.926 44 G HN 0.269 nan 8.290 nan 0.000 0.567 45 L N 0.222 121.517 121.223 0.120 0.000 2.346 45 L HA 0.726 5.056 4.340 -0.017 0.000 0.274 45 L C 0.179 177.177 176.870 0.214 0.000 1.007 45 L CA -0.590 54.351 54.840 0.168 0.000 0.818 45 L CB 2.048 44.219 42.059 0.186 0.000 1.284 45 L HN 0.802 nan 8.230 nan 0.000 0.424 46 E N 1.581 121.927 120.200 0.243 0.000 2.224 46 E HA 0.184 4.524 4.350 -0.017 0.000 0.265 46 E C -1.701 175.103 176.600 0.340 0.000 0.878 46 E CA -0.771 55.810 56.400 0.301 0.000 0.759 46 E CB 1.590 31.475 29.700 0.309 0.000 1.164 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 6.449 127.873 121.300 0.207 0.000 2.266 47 W HA 0.263 4.914 4.660 -0.015 0.000 0.317 47 W C -0.188 176.409 176.519 0.130 0.000 1.310 47 W CA -0.103 57.354 57.345 0.187 0.000 1.207 47 W CB 0.527 30.120 29.460 0.223 0.000 1.199 47 W HN 0.667 nan 8.180 nan 0.000 0.544 48 I N 4.342 124.536 120.570 -0.626 0.000 2.685 48 I HA 0.392 4.552 4.170 -0.017 0.000 0.251 48 I C 1.397 176.843 176.117 -1.119 0.000 1.102 48 I CA 0.811 61.574 61.300 -0.895 0.000 1.442 48 I CB -0.338 37.151 38.000 -0.851 0.000 1.194 48 I HN 0.569 nan 8.210 nan 0.000 0.448 49 G N -0.127 107.751 108.800 -1.536 0.000 2.320 49 G HA2 0.436 4.386 3.960 -0.017 0.000 0.296 49 G HA3 0.436 4.386 3.960 -0.017 0.000 0.296 49 G C -1.552 172.970 174.900 -0.630 0.000 1.306 49 G CA 0.029 44.339 45.100 -1.317 0.000 0.836 49 G HN 0.204 nan 8.290 nan 0.000 0.517 50 S N -1.438 114.047 115.700 -0.360 0.000 2.579 50 S HA 0.835 5.295 4.470 -0.017 0.000 0.272 50 S C -1.099 173.547 174.600 0.075 0.000 1.141 50 S CA -0.723 57.371 58.200 -0.176 0.000 0.843 50 S CB 2.123 64.972 63.200 -0.585 0.000 1.122 50 S HN 1.563 nan 8.310 nan 0.000 0.468 51 I N 1.260 121.949 120.570 0.198 0.000 2.686 51 I HA 0.565 4.725 4.170 -0.017 0.000 0.295 51 I C -2.107 173.933 176.117 -0.127 0.000 1.114 51 I CA -1.043 60.318 61.300 0.101 0.000 1.038 51 I CB 2.024 40.052 38.000 0.046 0.000 1.238 51 I HN 0.908 nan 8.210 nan 0.000 0.420 52 Y N 9.044 128.906 120.300 -0.730 0.000 2.491 52 Y HA 0.492 5.032 4.550 -0.017 0.000 0.334 52 Y C -2.158 173.409 175.900 -0.555 0.000 0.969 52 Y CA -2.230 55.256 58.100 -1.024 0.000 1.241 52 Y CB 1.190 38.632 38.460 -1.697 0.000 1.105 52 Y HN 0.422 nan 8.280 nan 0.000 0.503 53 P HA -0.121 nan 4.420 nan 0.000 0.221 53 P C 1.532 178.580 177.300 -0.420 0.000 1.145 53 P CA 1.811 64.577 63.100 -0.557 0.000 0.795 53 P CB 0.320 31.394 31.700 -1.043 0.000 0.775 54 G N 0.837 109.272 108.800 -0.609 0.000 2.440 54 G HA2 -0.261 3.689 3.960 -0.017 0.000 0.218 54 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.218 54 G C 1.127 175.984 174.900 -0.071 0.000 1.154 54 G CA 1.309 46.231 45.100 -0.297 0.000 0.767 54 G HN 0.404 nan 8.290 nan 0.000 0.552 55 N N -2.706 115.994 118.700 -0.000 0.000 2.143 55 N HA 0.132 4.861 4.740 -0.017 0.000 0.222 55 N C 0.645 176.155 175.510 0.001 0.000 1.264 55 N CA 0.593 53.655 53.050 0.020 0.000 0.897 55 N CB 0.449 38.966 38.487 0.050 0.000 1.092 55 N HN 0.009 nan 8.380 nan 0.000 0.516 56 S N -0.073 115.603 115.700 -0.039 0.000 3.561 56 S HA -0.169 4.291 4.470 -0.017 0.000 0.318 56 S C -0.730 173.876 174.600 0.010 0.000 1.181 56 S CA 0.790 58.975 58.200 -0.025 0.000 0.916 56 S CB -1.547 61.658 63.200 0.009 0.000 0.966 56 S HN 0.551 nan 8.310 nan 0.000 0.550 57 D N 2.330 122.733 120.400 0.004 0.000 2.455 57 D HA 0.370 5.000 4.640 -0.017 0.000 0.241 57 D C 0.723 177.103 176.300 0.135 0.000 1.138 57 D CA 0.946 54.993 54.000 0.079 0.000 0.877 57 D CB 0.763 41.631 40.800 0.112 0.000 1.187 57 D HN 0.507 nan 8.370 nan 0.000 0.451 58 T N -0.108 114.554 114.554 0.179 0.000 2.907 58 T HA 0.607 4.947 4.350 -0.017 0.000 0.292 58 T C -0.316 174.444 174.700 0.100 0.000 1.043 58 T CA -1.117 61.048 62.100 0.108 0.000 1.003 58 T CB 1.642 70.505 68.868 -0.009 0.000 1.084 58 T HN 0.136 nan 8.240 nan 0.000 0.483 59 N N 0.692 119.358 118.700 -0.058 0.000 2.238 59 N HA 0.502 5.232 4.740 -0.017 0.000 0.302 59 N C -1.768 173.572 175.510 -0.283 0.000 1.072 59 N CA -0.469 52.580 53.050 -0.003 0.000 0.792 59 N CB 2.245 40.803 38.487 0.118 0.000 1.425 59 N HN 0.664 nan 8.380 nan 0.000 0.478 60 Y N -0.063 120.308 120.300 0.117 0.000 2.477 60 Y HA 0.299 4.837 4.550 -0.019 0.000 0.347 60 Y C 0.454 176.461 175.900 0.178 0.000 0.981 60 Y CA -0.918 57.182 58.100 -0.001 0.000 1.033 60 Y CB 1.898 40.382 38.460 0.040 0.000 1.245 60 Y HN 0.263 nan 8.280 nan 0.000 0.455 61 K N 1.535 122.121 120.400 0.310 0.000 2.401 61 K HA -0.043 4.266 4.320 -0.017 0.000 0.278 61 K C 1.064 177.882 176.600 0.364 0.000 1.018 61 K CA 0.032 56.618 56.287 0.499 0.000 0.981 61 K CB 1.016 33.870 32.500 0.591 0.000 0.933 61 K HN 0.779 nan 8.250 nan 0.000 0.477 62 Q N 3.889 123.844 119.800 0.257 0.000 2.096 62 Q HA -0.284 4.046 4.340 -0.017 0.000 0.208 62 Q C 1.481 177.520 176.000 0.065 0.000 0.993 62 Q CA 2.252 58.141 55.803 0.145 0.000 0.862 62 Q CB -0.082 28.717 28.738 0.102 0.000 0.915 62 Q HN 0.710 nan 8.270 nan 0.000 0.416 63 K N -1.270 119.138 120.400 0.013 0.000 2.163 63 K HA -0.213 4.097 4.320 -0.017 0.000 0.210 63 K C 1.156 177.563 176.600 -0.322 0.000 1.048 63 K CA 1.801 57.967 56.287 -0.201 0.000 0.928 63 K CB -0.248 32.048 32.500 -0.340 0.000 0.716 63 K HN 0.296 nan 8.250 nan 0.000 0.459 64 F N 0.778 120.748 119.950 0.034 0.000 2.727 64 F HA 0.175 4.691 4.527 -0.018 0.000 0.302 64 F C 0.183 175.899 175.800 -0.140 0.000 1.097 64 F CA -0.086 57.910 58.000 -0.006 0.000 1.330 64 F CB 0.336 39.367 39.000 0.053 0.000 1.084 64 F HN -0.274 nan 8.300 nan 0.000 0.578 65 K N 0.514 120.885 120.400 -0.049 0.000 2.447 65 K HA 0.302 4.612 4.320 -0.017 0.000 0.281 65 K C 1.250 177.735 176.600 -0.192 0.000 1.031 65 K CA 0.799 56.932 56.287 -0.257 0.000 1.019 65 K CB 0.138 32.553 32.500 -0.142 0.000 0.918 65 K HN 0.337 nan 8.250 nan 0.000 0.476 66 G N 2.497 111.150 108.800 -0.245 0.000 2.179 66 G HA2 -0.335 3.615 3.960 -0.017 0.000 0.260 66 G HA3 -0.335 3.615 3.960 -0.017 0.000 0.260 66 G C 0.925 175.764 174.900 -0.101 0.000 0.977 66 G CA 0.974 45.985 45.100 -0.148 0.000 0.641 66 G HN 0.599 nan 8.290 nan 0.000 0.533 67 K N 0.254 120.608 120.400 -0.077 0.000 2.325 67 K HA 0.718 5.028 4.320 -0.017 0.000 0.203 67 K C 1.154 177.772 176.600 0.030 0.000 1.128 67 K CA 1.486 57.772 56.287 -0.003 0.000 0.931 67 K CB 0.176 32.693 32.500 0.029 0.000 1.125 67 K HN 1.026 nan 8.250 nan 0.000 0.487 68 A N 0.965 123.823 122.820 0.063 0.000 2.337 68 A HA 0.693 5.003 4.320 -0.017 0.000 0.329 68 A C -1.298 176.271 177.584 -0.026 0.000 1.146 68 A CA -0.524 51.515 52.037 0.003 0.000 0.800 68 A CB 1.141 20.147 19.000 0.010 0.000 1.220 68 A HN 0.121 nan 8.150 nan 0.000 0.472 69 K N 2.510 122.881 120.400 -0.049 0.000 2.413 69 K HA 0.615 4.925 4.320 -0.017 0.000 0.257 69 K C -1.671 174.925 176.600 -0.006 0.000 0.946 69 K CA -0.177 56.121 56.287 0.018 0.000 0.823 69 K CB 0.730 33.205 32.500 -0.042 0.000 1.109 69 K HN 0.585 nan 8.250 nan 0.000 0.427 70 L N 4.480 125.771 121.223 0.114 0.000 2.275 70 L HA 0.553 4.882 4.340 -0.017 0.000 0.288 70 L C 0.057 176.964 176.870 0.062 0.000 1.046 70 L CA -0.705 54.119 54.840 -0.028 0.000 0.805 70 L CB 1.527 43.525 42.059 -0.102 0.000 1.193 70 L HN 0.885 nan 8.230 nan 0.000 0.426 71 T N -0.033 114.578 114.554 0.097 0.000 2.901 71 T HA 0.889 5.229 4.350 -0.017 0.000 0.293 71 T C -0.648 174.210 174.700 0.264 0.000 1.084 71 T CA -0.873 61.317 62.100 0.149 0.000 1.008 71 T CB 2.464 71.394 68.868 0.103 0.000 1.170 71 T HN 0.665 nan 8.240 nan 0.000 0.509 72 A N 0.777 123.746 122.820 0.248 0.000 2.449 72 A HA 0.737 5.046 4.320 -0.017 0.000 0.302 72 A C -1.113 176.659 177.584 0.314 0.000 1.048 72 A CA -0.816 51.428 52.037 0.345 0.000 0.708 72 A CB 1.863 21.019 19.000 0.259 0.000 1.274 72 A HN 0.916 nan 8.150 nan 0.000 0.410 73 V N 2.601 122.727 119.914 0.353 0.000 2.350 73 V HA 0.264 4.374 4.120 -0.017 0.000 0.285 73 V C 1.058 177.248 176.094 0.160 0.000 1.014 73 V CA 0.015 62.450 62.300 0.224 0.000 0.831 73 V CB 0.800 32.761 31.823 0.230 0.000 1.000 73 V HN 1.052 nan 8.190 nan 0.000 0.433 74 T N 2.618 117.275 114.554 0.172 0.000 2.708 74 T HA -0.168 4.172 4.350 -0.017 0.000 0.266 74 T C 2.080 176.790 174.700 0.017 0.000 1.037 74 T CA 2.095 64.294 62.100 0.165 0.000 1.146 74 T CB -0.060 68.884 68.868 0.127 0.000 0.865 74 T HN 0.862 nan 8.240 nan 0.000 0.435 75 S N 1.654 117.358 115.700 0.006 0.000 2.440 75 S HA 0.016 4.476 4.470 -0.017 0.000 0.238 75 S C 1.994 176.552 174.600 -0.069 0.000 1.010 75 S CA 0.917 59.102 58.200 -0.026 0.000 0.972 75 S CB -0.343 62.851 63.200 -0.009 0.000 0.774 75 S HN 0.510 nan 8.310 nan 0.000 0.501 76 A N 0.310 123.073 122.820 -0.097 0.000 2.390 76 A HA 0.632 4.942 4.320 -0.017 0.000 0.232 76 A C 1.117 178.501 177.584 -0.334 0.000 1.233 76 A CA 0.525 52.474 52.037 -0.146 0.000 0.907 76 A CB -0.418 18.549 19.000 -0.056 0.000 0.967 76 A HN 0.918 nan 8.150 nan 0.000 0.512 77 S N 0.031 115.418 115.700 -0.521 0.000 3.549 77 S HA -0.154 4.306 4.470 -0.017 0.000 0.366 77 S C 0.039 173.781 174.600 -1.429 0.000 1.012 77 S CA 1.101 58.584 58.200 -1.196 0.000 1.141 77 S CB -1.623 61.143 63.200 -0.723 0.000 0.910 77 S HN 0.742 nan 8.310 nan 0.000 0.471 78 T N 1.915 115.874 114.554 -0.991 0.000 2.848 78 T HA 0.723 5.063 4.350 -0.017 0.000 0.285 78 T C -0.147 174.399 174.700 -0.256 0.000 0.995 78 T CA 0.112 61.857 62.100 -0.592 0.000 0.970 78 T CB 1.782 70.353 68.868 -0.495 0.000 0.976 78 T HN 0.699 nan 8.240 nan 0.000 0.441 79 A N 2.949 125.727 122.820 -0.070 0.000 2.312 79 A HA 0.833 5.143 4.320 -0.017 0.000 0.326 79 A C -1.426 176.180 177.584 0.037 0.000 1.172 79 A CA -0.569 51.610 52.037 0.236 0.000 0.821 79 A CB 0.503 19.773 19.000 0.449 0.000 1.166 79 A HN 0.812 nan 8.150 nan 0.000 0.493 80 Y N 0.178 120.642 120.300 0.273 0.000 2.524 80 Y HA 0.678 5.224 4.550 -0.007 0.000 0.344 80 Y C 0.035 175.742 175.900 -0.322 0.000 1.012 80 Y CA -0.652 57.474 58.100 0.043 0.000 1.068 80 Y CB 2.404 40.855 38.460 -0.016 0.000 1.249 80 Y HN 0.708 nan 8.280 nan 0.000 0.468 81 M N 2.395 121.700 119.600 -0.491 0.000 2.263 81 M HA 0.398 4.868 4.480 -0.017 0.000 0.295 81 M C -1.724 174.327 176.300 -0.415 0.000 1.028 81 M CA -0.393 54.464 55.300 -0.738 0.000 0.921 81 M CB 1.747 33.428 32.600 -1.533 0.000 1.601 81 M HN 0.810 nan 8.290 nan 0.000 0.440 82 E N 3.989 124.020 120.200 -0.281 0.000 2.145 82 E HA 0.543 4.883 4.350 -0.017 0.000 0.270 82 E C -1.780 174.705 176.600 -0.191 0.000 0.906 82 E CA -0.701 55.579 56.400 -0.200 0.000 0.761 82 E CB 1.633 31.253 29.700 -0.133 0.000 1.116 82 E HN 0.591 nan 8.360 nan 0.000 0.408 83 V N 5.200 124.997 119.914 -0.193 0.000 2.370 83 V HA 0.281 4.391 4.120 -0.017 0.000 0.283 83 V C -0.002 176.044 176.094 -0.079 0.000 1.023 83 V CA -0.833 61.384 62.300 -0.137 0.000 0.857 83 V CB 1.042 32.753 31.823 -0.187 0.000 0.985 83 V HN 0.770 nan 8.190 nan 0.000 0.443 84 N N 1.656 120.327 118.700 -0.047 0.000 2.563 84 N HA 0.421 5.151 4.740 -0.017 0.000 0.288 84 N C 0.042 175.543 175.510 -0.014 0.000 1.246 84 N CA -0.347 52.682 53.050 -0.035 0.000 0.946 84 N CB 1.016 39.479 38.487 -0.041 0.000 1.213 84 N HN 0.467 nan 8.380 nan 0.000 0.578 85 S N -1.288 114.404 115.700 -0.013 0.000 3.550 85 S HA -0.165 4.295 4.470 -0.017 0.000 0.372 85 S C -0.150 174.456 174.600 0.010 0.000 0.966 85 S CA 0.103 58.300 58.200 -0.004 0.000 1.229 85 S CB -2.003 61.191 63.200 -0.010 0.000 0.917 85 S HN 0.473 nan 8.310 nan 0.000 0.496 86 L N 1.597 122.828 121.223 0.015 0.000 2.490 86 L HA 0.299 4.629 4.340 -0.017 0.000 0.274 86 L C 1.218 178.113 176.870 0.040 0.000 1.201 86 L CA 0.503 55.363 54.840 0.034 0.000 0.869 86 L CB 0.400 42.480 42.059 0.034 0.000 1.123 86 L HN 0.593 nan 8.230 nan 0.000 0.484 87 T N -1.742 112.845 114.554 0.055 0.000 2.888 87 T HA 0.297 4.637 4.350 -0.017 0.000 0.288 87 T C 0.857 175.599 174.700 0.070 0.000 1.063 87 T CA -0.957 61.174 62.100 0.052 0.000 1.010 87 T CB 1.230 70.123 68.868 0.041 0.000 1.214 87 T HN 0.417 nan 8.240 nan 0.000 0.533 88 N N 0.694 119.431 118.700 0.062 0.000 2.137 88 N HA -0.123 4.607 4.740 -0.017 0.000 0.190 88 N C 1.377 176.937 175.510 0.082 0.000 1.017 88 N CA 1.365 54.458 53.050 0.071 0.000 0.859 88 N CB -0.460 38.061 38.487 0.055 0.000 1.002 88 N HN 0.701 nan 8.380 nan 0.000 0.428 89 E N 0.448 120.694 120.200 0.078 0.000 2.409 89 E HA -0.066 4.274 4.350 -0.017 0.000 0.198 89 E C 0.643 177.321 176.600 0.131 0.000 1.024 89 E CA 0.580 57.033 56.400 0.088 0.000 0.861 89 E CB -0.007 29.735 29.700 0.070 0.000 0.788 89 E HN 0.347 nan 8.360 nan 0.000 0.521 90 D N -0.489 120.002 120.400 0.153 0.000 2.350 90 D HA 0.043 4.673 4.640 -0.017 0.000 0.213 90 D C -0.123 176.326 176.300 0.249 0.000 1.031 90 D CA 0.218 54.362 54.000 0.240 0.000 0.861 90 D CB 0.213 41.138 40.800 0.208 0.000 0.926 90 D HN -0.079 nan 8.370 nan 0.000 0.520 91 S N 0.859 116.654 115.700 0.158 0.000 2.481 91 S HA 0.443 4.903 4.470 -0.017 0.000 0.282 91 S C 0.257 174.897 174.600 0.067 0.000 1.243 91 S CA -0.238 58.039 58.200 0.128 0.000 1.078 91 S CB 0.707 63.972 63.200 0.108 0.000 0.916 91 S HN 0.341 nan 8.310 nan 0.000 0.495 92 A N 3.298 126.132 122.820 0.024 0.000 2.544 92 A HA 0.593 4.903 4.320 -0.017 0.000 0.291 92 A C -1.271 176.195 177.584 -0.196 0.000 1.055 92 A CA -0.743 51.195 52.037 -0.165 0.000 0.651 92 A CB 0.678 19.418 19.000 -0.435 0.000 1.296 92 A HN 0.486 nan 8.150 nan 0.000 0.431 93 V N 1.215 120.993 119.914 -0.227 0.000 2.406 93 V HA 0.425 4.535 4.120 -0.017 0.000 0.272 93 V C -1.134 174.762 176.094 -0.330 0.000 1.043 93 V CA 0.031 62.203 62.300 -0.215 0.000 0.915 93 V CB 0.364 32.077 31.823 -0.182 0.000 0.988 93 V HN 0.638 nan 8.190 nan 0.000 0.466 94 Y N 4.301 124.544 120.300 -0.095 0.000 2.331 94 Y HA 0.567 5.108 4.550 -0.014 0.000 0.338 94 Y C -0.292 175.577 175.900 -0.051 0.000 0.992 94 Y CA -0.574 57.550 58.100 0.040 0.000 1.121 94 Y CB 1.169 39.712 38.460 0.139 0.000 1.184 94 Y HN 0.526 nan 8.280 nan 0.000 0.469 95 Y N 2.086 122.557 120.300 0.286 0.000 2.360 95 Y HA 0.473 5.013 4.550 -0.016 0.000 0.337 95 Y C 0.324 176.137 175.900 -0.145 0.000 1.039 95 Y CA -1.241 56.943 58.100 0.141 0.000 1.109 95 Y CB 1.124 39.758 38.460 0.289 0.000 1.201 95 Y HN 0.707 nan 8.280 nan 0.000 0.458 96 c N 0.836 119.231 118.600 -0.342 0.000 2.365 96 c HA 0.897 5.457 4.570 -0.017 0.000 0.351 96 c C 0.118 173.863 174.090 -0.575 0.000 1.240 96 c CA -0.532 55.247 56.329 -0.917 0.000 2.062 96 c CB 0.726 42.430 42.510 -1.344 0.000 2.387 96 c HN 0.910 nan 8.230 nan 0.000 0.537 97 T N 1.939 116.068 114.554 -0.709 0.000 3.041 97 T HA 0.428 4.768 4.350 -0.017 0.000 0.321 97 T C -1.090 173.352 174.700 -0.430 0.000 1.184 97 T CA -0.419 61.199 62.100 -0.803 0.000 1.050 97 T CB 1.135 68.890 68.868 -1.854 0.000 1.159 97 T HN 0.999 nan 8.240 nan 0.000 0.469 98 R N 3.440 123.821 120.500 -0.198 0.000 2.297 98 R HA 0.542 4.872 4.340 -0.017 0.000 0.308 98 R C -1.137 175.319 176.300 0.260 0.000 1.029 98 R CA -0.530 55.604 56.100 0.058 0.000 0.929 98 R CB 0.581 30.818 30.300 -0.106 0.000 1.046 98 R HN 0.599 nan 8.270 nan 0.000 0.461 99 F N 3.237 123.370 119.950 0.305 0.000 2.422 99 F HA 0.522 5.039 4.527 -0.017 0.000 0.333 99 F C 0.498 176.467 175.800 0.283 0.000 1.095 99 F CA 1.020 59.167 58.000 0.246 0.000 1.038 99 F CB 1.540 40.642 39.000 0.171 0.000 1.156 99 F HN 0.829 nan 8.300 nan 0.000 0.483 100 G N 3.925 112.530 108.800 -0.326 0.000 2.710 100 G HA2 -0.209 3.741 3.960 -0.017 0.000 0.668 100 G HA3 -0.209 3.741 3.960 -0.017 0.000 0.668 100 G C -1.545 173.465 174.900 0.183 0.000 1.320 100 G CA -0.886 44.176 45.100 -0.064 0.000 0.860 100 G HN 0.930 nan 8.290 nan 0.000 0.538 101 N N -0.186 118.668 118.700 0.255 0.000 2.456 101 N HA 0.539 5.269 4.740 -0.017 0.000 0.288 101 N C 0.046 175.589 175.510 0.056 0.000 1.059 101 N CA -0.287 52.798 53.050 0.059 0.000 0.946 101 N CB 0.633 39.177 38.487 0.094 0.000 1.150 101 N HN 0.765 nan 8.380 nan 0.000 0.479 102 Y N -1.703 118.575 120.300 -0.037 0.000 4.604 102 Y HA -0.263 4.278 4.550 -0.016 0.000 0.230 102 Y C -0.137 175.683 175.900 -0.134 0.000 1.066 102 Y CA 0.315 58.374 58.100 -0.068 0.000 1.990 102 Y CB -2.274 36.171 38.460 -0.025 0.000 1.619 102 Y HN 0.311 nan 8.280 nan 0.000 0.649 103 V N -4.322 115.498 119.914 -0.156 0.000 3.078 103 V HA 0.825 4.935 4.120 -0.017 0.000 0.311 103 V C -2.164 173.559 176.094 -0.619 0.000 1.138 103 V CA -1.784 60.361 62.300 -0.258 0.000 1.007 103 V CB 2.590 34.312 31.823 -0.168 0.000 1.045 103 V HN -0.234 nan 8.190 nan 0.000 0.432 104 P HA 0.340 nan 4.420 nan 0.000 0.290 104 P C -0.017 176.904 177.300 -0.632 0.000 1.352 104 P CA 0.258 62.758 63.100 -1.001 0.000 0.784 104 P CB 0.265 31.625 31.700 -0.566 0.000 1.871 105 F N 0.017 119.858 119.950 -0.181 0.000 2.652 105 F HA 0.348 4.865 4.527 -0.016 0.000 0.352 105 F C 1.699 177.481 175.800 -0.030 0.000 1.259 105 F CA -0.709 57.203 58.000 -0.146 0.000 1.249 105 F CB -1.430 37.473 39.000 -0.161 0.000 1.628 105 F HN 0.158 nan 8.300 nan 0.000 0.654 106 A N 1.604 124.410 122.820 -0.024 0.000 2.067 106 A HA 0.030 4.340 4.320 -0.017 0.000 0.217 106 A C -0.094 177.211 177.584 -0.466 0.000 1.156 106 A CA 0.905 52.779 52.037 -0.271 0.000 0.683 106 A CB -0.312 18.416 19.000 -0.453 0.000 0.808 106 A HN 0.437 nan 8.150 nan 0.000 0.455 107 Y N -2.644 117.685 120.300 0.047 0.000 2.406 107 Y HA 0.515 5.056 4.550 -0.016 0.000 0.340 107 Y C -1.034 174.849 175.900 -0.028 0.000 0.975 107 Y CA -1.070 57.058 58.100 0.047 0.000 1.056 107 Y CB 1.219 39.620 38.460 -0.098 0.000 1.210 107 Y HN 0.248 nan 8.280 nan 0.000 0.448 108 W N 1.118 122.468 121.300 0.084 0.000 2.819 108 W HA 0.690 5.341 4.660 -0.016 0.000 0.337 108 W C 0.393 176.950 176.519 0.063 0.000 1.077 108 W CA -1.134 56.225 57.345 0.024 0.000 1.226 108 W CB 1.768 31.206 29.460 -0.036 0.000 1.419 108 W HN 0.722 nan 8.180 nan 0.000 0.502 109 G N 1.481 110.430 108.800 0.248 0.000 2.684 109 G HA2 0.180 4.130 3.960 -0.017 0.000 0.255 109 G HA3 0.180 4.130 3.960 -0.017 0.000 0.255 109 G C 0.660 175.756 174.900 0.326 0.000 1.219 109 G CA -0.326 44.889 45.100 0.191 0.000 0.901 109 G HN 0.545 nan 8.290 nan 0.000 0.548 110 Q N -0.199 119.712 119.800 0.186 0.000 2.425 110 Q HA 0.254 4.584 4.340 -0.017 0.000 0.204 110 Q C 0.785 176.825 176.000 0.067 0.000 0.933 110 Q CA 0.887 56.794 55.803 0.174 0.000 0.939 110 Q CB -0.107 28.683 28.738 0.087 0.000 1.044 110 Q HN 1.811 nan 8.270 nan 0.000 0.513 111 G N 0.498 109.232 108.800 -0.109 0.000 2.785 111 G HA2 -0.141 3.808 3.960 -0.017 0.000 0.686 111 G HA3 -0.141 3.808 3.960 -0.017 0.000 0.686 111 G C -0.939 173.836 174.900 -0.208 0.000 1.155 111 G CA -0.260 44.520 45.100 -0.533 0.000 0.760 111 G HN 0.164 nan 8.290 nan 0.000 0.624 112 T N 2.171 116.654 114.554 -0.119 0.000 2.786 112 T HA 0.516 4.856 4.350 -0.017 0.000 0.283 112 T C 0.182 174.903 174.700 0.034 0.000 0.992 112 T CA -0.388 61.715 62.100 0.005 0.000 0.954 112 T CB 1.468 70.393 68.868 0.096 0.000 0.934 112 T HN 1.034 nan 8.240 nan 0.000 0.440 113 L N 5.847 127.068 121.223 -0.003 0.000 2.281 113 L HA 0.560 4.890 4.340 -0.017 0.000 0.285 113 L C -0.711 176.191 176.870 0.054 0.000 1.074 113 L CA -0.055 54.791 54.840 0.009 0.000 0.817 113 L CB 0.506 42.540 42.059 -0.041 0.000 1.168 113 L HN 0.387 nan 8.230 nan 0.000 0.434 114 V N 4.594 124.586 119.914 0.131 0.000 2.398 114 V HA 0.473 4.583 4.120 -0.017 0.000 0.286 114 V C 0.096 176.243 176.094 0.089 0.000 1.026 114 V CA -0.428 61.949 62.300 0.129 0.000 0.868 114 V CB 1.668 33.635 31.823 0.241 0.000 0.982 114 V HN 0.863 nan 8.190 nan 0.000 0.443 115 T N 4.610 119.188 114.554 0.040 0.000 2.770 115 T HA 0.464 4.804 4.350 -0.017 0.000 0.283 115 T C -0.296 174.455 174.700 0.085 0.000 0.988 115 T CA -0.354 61.772 62.100 0.045 0.000 0.957 115 T CB 1.405 70.239 68.868 -0.056 0.000 0.930 115 T HN 0.319 nan 8.240 nan 0.000 0.443 116 V N 3.499 123.482 119.914 0.115 0.000 2.364 116 V HA 0.715 4.825 4.120 -0.017 0.000 0.272 116 V C 0.241 176.421 176.094 0.144 0.000 1.036 116 V CA -0.253 62.115 62.300 0.113 0.000 0.880 116 V CB 1.008 32.889 31.823 0.097 0.000 0.991 116 V HN 0.935 nan 8.190 nan 0.000 0.460 117 S N 3.238 119.029 115.700 0.152 0.000 2.552 117 S HA 0.663 5.123 4.470 -0.017 0.000 0.272 117 S C 0.534 175.194 174.600 0.099 0.000 1.150 117 S CA 0.238 58.531 58.200 0.155 0.000 0.849 117 S CB 1.996 65.400 63.200 0.341 0.000 1.113 117 S HN 0.887 nan 8.310 nan 0.000 0.458 118 A N 1.879 124.719 122.820 0.034 0.000 2.178 118 A HA 0.657 4.967 4.320 -0.017 0.000 0.211 118 A C 1.096 178.679 177.584 -0.001 0.000 1.157 118 A CA 0.805 52.851 52.037 0.015 0.000 0.780 118 A CB -0.681 18.313 19.000 -0.009 0.000 0.828 118 A HN 1.312 nan 8.150 nan 0.000 0.476 119 A N 0.820 123.607 122.820 -0.055 0.000 2.425 119 A HA 0.500 4.810 4.320 -0.017 0.000 0.249 119 A C 0.909 178.533 177.584 0.067 0.000 1.084 119 A CA 0.328 52.288 52.037 -0.129 0.000 0.781 119 A CB -0.283 18.387 19.000 -0.550 0.000 1.019 119 A HN 0.643 nan 8.150 nan 0.000 0.490 120 T N 0.087 114.689 114.554 0.081 0.000 2.828 120 T HA 0.427 4.767 4.350 -0.017 0.000 0.290 120 T C 0.445 175.320 174.700 0.291 0.000 1.019 120 T CA -0.159 62.038 62.100 0.163 0.000 1.031 120 T CB 0.157 69.098 68.868 0.122 0.000 1.001 120 T HN 0.572 nan 8.240 nan 0.000 0.531 121 T N 2.445 117.161 114.554 0.271 0.000 2.916 121 T HA 0.371 4.711 4.350 -0.017 0.000 0.303 121 T C 0.034 174.941 174.700 0.345 0.000 1.025 121 T CA -0.136 62.161 62.100 0.328 0.000 1.142 121 T CB 0.259 69.251 68.868 0.206 0.000 0.947 121 T HN 0.747 nan 8.240 nan 0.000 0.544 122 T N 2.720 117.545 114.554 0.452 0.000 2.890 122 T HA 0.590 4.930 4.350 -0.017 0.000 0.295 122 T C 0.192 175.080 174.700 0.313 0.000 0.993 122 T CA -0.676 61.653 62.100 0.381 0.000 0.979 122 T CB 1.272 70.439 68.868 0.500 0.000 0.967 122 T HN 0.782 nan 8.240 nan 0.000 0.441 123 A N 5.455 128.403 122.820 0.214 0.000 2.445 123 A HA 0.588 4.898 4.320 -0.017 0.000 0.242 123 A C -2.094 175.493 177.584 0.005 0.000 1.075 123 A CA -1.073 51.025 52.037 0.102 0.000 0.777 123 A CB -0.292 18.772 19.000 0.107 0.000 1.013 123 A HN 0.516 nan 8.150 nan 0.000 0.493 124 P HA 0.217 nan 4.420 nan 0.000 0.274 124 P C -0.534 176.719 177.300 -0.079 0.000 1.231 124 P CA -0.205 62.874 63.100 -0.036 0.000 0.790 124 P CB 0.874 32.488 31.700 -0.143 0.000 0.951 125 S N 0.471 116.120 115.700 -0.086 0.000 2.525 125 S HA 0.395 4.855 4.470 -0.017 0.000 0.278 125 S C -0.043 174.329 174.600 -0.380 0.000 1.234 125 S CA -0.564 57.483 58.200 -0.255 0.000 1.058 125 S CB 0.633 63.714 63.200 -0.199 0.000 0.983 125 S HN 0.192 nan 8.310 nan 0.000 0.495 126 V N 4.186 123.770 119.914 -0.550 0.000 2.448 126 V HA 0.495 4.605 4.120 -0.017 0.000 0.295 126 V C -1.389 174.331 176.094 -0.624 0.000 1.025 126 V CA -0.650 61.394 62.300 -0.427 0.000 0.859 126 V CB 0.851 32.518 31.823 -0.261 0.000 0.988 126 V HN 0.804 nan 8.190 nan 0.000 0.431 127 Y N 5.197 125.496 120.300 -0.002 0.000 2.462 127 Y HA 0.596 5.136 4.550 -0.016 0.000 0.346 127 Y C -2.337 173.576 175.900 0.021 0.000 0.976 127 Y CA -2.989 55.117 58.100 0.010 0.000 1.044 127 Y CB 2.228 40.697 38.460 0.015 0.000 1.230 127 Y HN 0.416 nan 8.280 nan 0.000 0.455 128 P HA 0.229 nan 4.420 nan 0.000 0.275 128 P C -0.936 176.439 177.300 0.126 0.000 1.228 128 P CA -0.156 63.027 63.100 0.139 0.000 0.786 128 P CB 1.262 33.044 31.700 0.136 0.000 0.927 129 L N 2.932 124.215 121.223 0.100 0.000 2.277 129 L HA 0.421 4.751 4.340 -0.017 0.000 0.284 129 L C -0.268 176.599 176.870 -0.004 0.000 1.028 129 L CA -0.760 54.113 54.840 0.054 0.000 0.835 129 L CB 1.364 43.455 42.059 0.052 0.000 1.215 129 L HN 0.077 nan 8.230 nan 0.000 0.425 130 V N 4.008 123.927 119.914 0.009 0.000 2.588 130 V HA 0.431 4.540 4.120 -0.017 0.000 0.304 130 V C -2.065 174.036 176.094 0.010 0.000 1.042 130 V CA -1.832 60.465 62.300 -0.005 0.000 0.877 130 V CB 2.054 33.944 31.823 0.112 0.000 0.996 130 V HN 0.549 nan 8.190 nan 0.000 0.425 131 P HA 0.123 nan 4.420 nan 0.000 0.266 131 P C 0.421 177.755 177.300 0.058 0.000 1.193 131 P CA 0.374 63.486 63.100 0.020 0.000 0.770 131 P CB 0.374 32.096 31.700 0.037 0.000 0.836 132 G N 0.916 109.739 108.800 0.040 0.000 2.664 132 G HA2 0.017 3.967 3.960 -0.017 0.000 0.242 132 G HA3 0.017 3.967 3.960 -0.017 0.000 0.242 132 G C 1.184 176.115 174.900 0.051 0.000 1.225 132 G CA -0.629 44.495 45.100 0.041 0.000 0.849 132 G HN 0.576 nan 8.290 nan 0.000 0.581 133 C N -0.252 119.075 119.300 0.045 0.000 2.413 133 C HA -0.023 4.427 4.460 -0.017 0.000 0.276 133 C C 2.368 177.380 174.990 0.036 0.000 1.248 133 C CA 1.044 60.088 59.018 0.043 0.000 1.742 133 C CB -0.686 27.074 27.740 0.033 0.000 2.017 133 C HN 0.554 nan 8.230 nan 0.000 0.481 134 S N 0.741 116.458 115.700 0.028 0.000 3.266 134 S HA 0.152 4.612 4.470 -0.017 0.000 0.209 134 S C -0.494 174.120 174.600 0.023 0.000 1.409 134 S CA 0.103 58.317 58.200 0.023 0.000 1.179 134 S CB -0.492 62.718 63.200 0.017 0.000 1.218 134 S HN 0.500 nan 8.310 nan 0.000 0.514 135 D N 1.789 122.208 120.400 0.031 0.000 2.308 135 D HA 0.483 5.113 4.640 -0.017 0.000 0.242 135 D C -0.865 175.453 176.300 0.031 0.000 1.059 135 D CA 0.019 54.036 54.000 0.029 0.000 0.830 135 D CB 1.620 42.440 40.800 0.034 0.000 1.161 135 D HN 0.089 nan 8.370 nan 0.000 0.494 136 T N 1.436 116.004 114.554 0.022 0.000 3.293 136 T HA 0.481 4.820 4.350 -0.017 0.000 0.320 136 T C -0.867 173.842 174.700 0.015 0.000 0.995 136 T CA -0.558 61.555 62.100 0.021 0.000 1.041 136 T CB 1.388 70.267 68.868 0.018 0.000 1.058 136 T HN 0.248 nan 8.240 nan 0.000 0.453 137 S N 1.632 117.341 115.700 0.015 0.000 2.724 137 S HA 0.966 5.426 4.470 -0.017 0.000 0.278 137 S C -1.240 173.370 174.600 0.018 0.000 1.190 137 S CA 0.118 58.331 58.200 0.021 0.000 0.860 137 S CB 1.485 64.699 63.200 0.022 0.000 1.206 137 S HN 1.371 nan 8.310 nan 0.000 0.507 138 G N 0.335 109.148 108.800 0.023 0.000 2.368 138 G HA2 0.409 4.359 3.960 -0.017 0.000 0.293 138 G HA3 0.409 4.359 3.960 -0.017 0.000 0.293 138 G C 0.221 175.135 174.900 0.023 0.000 1.467 138 G CA 0.414 45.524 45.100 0.017 0.000 0.804 138 G HN 1.306 nan 8.290 nan 0.000 0.535 139 S N -1.364 114.346 115.700 0.016 0.000 2.527 139 S HA 0.297 4.757 4.470 -0.017 0.000 0.222 139 S C 1.158 175.770 174.600 0.020 0.000 0.985 139 S CA 1.061 59.272 58.200 0.019 0.000 0.921 139 S CB -0.154 63.053 63.200 0.012 0.000 0.772 139 S HN 1.817 nan 8.310 nan 0.000 0.529 140 S N 0.204 115.911 115.700 0.011 0.000 2.536 140 S HA 0.755 5.215 4.470 -0.017 0.000 0.298 140 S C -0.911 173.686 174.600 -0.005 0.000 1.083 140 S CA -0.736 57.464 58.200 0.000 0.000 0.995 140 S CB 1.865 65.052 63.200 -0.021 0.000 1.058 140 S HN 0.370 nan 8.310 nan 0.000 0.488 141 V N 2.038 121.941 119.914 -0.017 0.000 2.628 141 V HA 0.708 4.818 4.120 -0.017 0.000 0.306 141 V C -0.676 175.318 176.094 -0.165 0.000 1.045 141 V CA -0.189 62.076 62.300 -0.057 0.000 0.905 141 V CB 2.128 33.962 31.823 0.019 0.000 0.997 141 V HN 1.112 nan 8.190 nan 0.000 0.436 142 T N 8.101 122.544 114.554 -0.186 0.000 2.758 142 T HA 0.601 4.941 4.350 -0.017 0.000 0.285 142 T C -0.712 173.801 174.700 -0.311 0.000 0.981 142 T CA -0.316 61.645 62.100 -0.233 0.000 0.965 142 T CB 0.690 69.465 68.868 -0.156 0.000 0.927 142 T HN 0.388 nan 8.240 nan 0.000 0.448 143 L N 2.192 123.168 121.223 -0.412 0.000 2.279 143 L HA 0.974 5.304 4.340 -0.017 0.000 0.262 143 L C 0.676 177.376 176.870 -0.284 0.000 1.019 143 L CA -0.553 54.027 54.840 -0.433 0.000 0.823 143 L CB 1.578 43.239 42.059 -0.664 0.000 1.358 143 L HN 0.842 nan 8.230 nan 0.000 0.432 144 G N -0.702 108.075 108.800 -0.037 0.000 2.600 144 G HA2 0.536 4.486 3.960 -0.017 0.000 0.293 144 G HA3 0.536 4.486 3.960 -0.017 0.000 0.293 144 G C -2.185 172.930 174.900 0.358 0.000 1.408 144 G CA -0.300 44.933 45.100 0.222 0.000 0.782 144 G HN 0.570 nan 8.290 nan 0.000 0.482 145 c N -0.132 118.660 118.600 0.319 0.000 2.481 145 c HA 0.635 5.195 4.570 -0.017 0.000 0.324 145 c C -0.492 173.662 174.090 0.108 0.000 1.170 145 c CA -0.611 55.797 56.329 0.132 0.000 1.361 145 c CB 0.566 43.038 42.510 -0.064 0.000 1.977 145 c HN 0.784 nan 8.230 nan 0.000 0.459 146 L N 5.297 126.585 121.223 0.108 0.000 2.265 146 L HA 0.724 5.054 4.340 -0.017 0.000 0.288 146 L C -0.566 176.357 176.870 0.087 0.000 1.058 146 L CA 0.283 55.196 54.840 0.122 0.000 0.809 146 L CB 1.076 43.237 42.059 0.170 0.000 1.179 146 L HN 0.501 nan 8.230 nan 0.000 0.429 147 V N 5.903 125.871 119.914 0.089 0.000 2.334 147 V HA 0.514 4.624 4.120 -0.017 0.000 0.281 147 V C -0.106 176.102 176.094 0.190 0.000 1.016 147 V CA -0.700 61.643 62.300 0.072 0.000 0.832 147 V CB 1.126 32.961 31.823 0.020 0.000 0.999 147 V HN 0.783 nan 8.190 nan 0.000 0.439 148 K N 2.937 123.436 120.400 0.164 0.000 2.371 148 K HA 0.638 4.947 4.320 -0.017 0.000 0.251 148 K C 0.667 177.360 176.600 0.153 0.000 0.934 148 K CA 0.067 56.457 56.287 0.172 0.000 0.798 148 K CB 1.876 34.477 32.500 0.168 0.000 1.204 148 K HN 0.930 nan 8.250 nan 0.000 0.427 149 G N 2.866 111.727 108.800 0.101 0.000 2.221 149 G HA2 -0.283 3.667 3.960 -0.017 0.000 0.265 149 G HA3 -0.283 3.667 3.960 -0.017 0.000 0.265 149 G C -0.613 174.404 174.900 0.195 0.000 1.041 149 G CA 1.014 46.120 45.100 0.011 0.000 0.807 149 G HN 0.639 nan 8.290 nan 0.000 0.502 150 Y N -1.889 118.548 120.300 0.228 0.000 2.453 150 Y HA 0.868 5.408 4.550 -0.017 0.000 0.326 150 Y C -0.348 175.840 175.900 0.479 0.000 1.186 150 Y CA -2.889 55.316 58.100 0.174 0.000 1.200 150 Y CB 1.371 39.686 38.460 -0.242 0.000 1.247 150 Y HN 0.448 nan 8.280 nan 0.000 0.482 151 F N 3.479 123.671 119.950 0.403 0.000 2.672 151 F HA 0.579 5.096 4.527 -0.017 0.000 0.311 151 F C -2.977 173.100 175.800 0.461 0.000 1.113 151 F CA -2.172 56.054 58.000 0.376 0.000 0.996 151 F CB 2.165 41.224 39.000 0.099 0.000 1.286 151 F HN 0.460 nan 8.300 nan 0.000 0.441 152 P HA 0.216 nan 4.420 nan 0.000 0.306 152 P C -0.857 176.374 177.300 -0.114 0.000 1.309 152 P CA -0.179 62.402 63.100 -0.865 0.000 0.759 152 P CB 0.921 32.055 31.700 -0.944 0.000 1.314 153 E N 0.065 120.052 120.200 -0.355 0.000 2.409 153 E HA 0.196 4.536 4.350 -0.017 0.000 0.257 153 E C -1.810 174.715 176.600 -0.125 0.000 1.150 153 E CA -0.947 55.316 56.400 -0.228 0.000 0.942 153 E CB -0.524 28.919 29.700 -0.428 0.000 0.979 153 E HN 0.416 nan 8.360 nan 0.000 0.447 154 P HA 0.311 nan 4.420 nan 0.000 0.286 154 P C -0.789 176.485 177.300 -0.043 0.000 1.292 154 P CA -0.627 62.443 63.100 -0.051 0.000 0.842 154 P CB 1.099 32.759 31.700 -0.067 0.000 1.207 155 V N 0.354 120.182 119.914 -0.143 0.000 2.555 155 V HA 0.478 4.588 4.120 -0.017 0.000 0.302 155 V C 0.249 176.257 176.094 -0.144 0.000 1.038 155 V CA -0.304 61.837 62.300 -0.264 0.000 0.887 155 V CB 1.824 33.248 31.823 -0.665 0.000 0.991 155 V HN 0.828 nan 8.190 nan 0.000 0.434 156 T N 2.296 116.775 114.554 -0.126 0.000 2.855 156 T HA 0.817 5.157 4.350 -0.017 0.000 0.281 156 T C -0.802 173.824 174.700 -0.123 0.000 1.007 156 T CA -0.673 61.372 62.100 -0.092 0.000 1.009 156 T CB 1.688 70.516 68.868 -0.067 0.000 0.983 156 T HN 0.333 nan 8.240 nan 0.000 0.455 157 V N 3.546 123.397 119.914 -0.104 0.000 2.604 157 V HA 0.705 4.814 4.120 -0.017 0.000 0.305 157 V C -0.093 175.915 176.094 -0.143 0.000 1.043 157 V CA -0.967 61.230 62.300 -0.171 0.000 0.888 157 V CB 1.512 33.247 31.823 -0.147 0.000 0.995 157 V HN 1.173 nan 8.190 nan 0.000 0.429 158 K N 2.133 122.379 120.400 -0.257 0.000 2.439 158 K HA 0.733 5.043 4.320 -0.017 0.000 0.260 158 K C -2.040 174.331 176.600 -0.381 0.000 1.032 158 K CA -1.044 55.150 56.287 -0.155 0.000 0.882 158 K CB 2.290 34.761 32.500 -0.049 0.000 1.420 158 K HN 0.443 nan 8.250 nan 0.000 0.455 159 W N 0.506 121.769 121.300 -0.062 0.000 2.702 159 W HA 0.345 4.995 4.660 -0.016 0.000 0.331 159 W C -0.477 176.014 176.519 -0.046 0.000 1.049 159 W CA -0.264 57.039 57.345 -0.070 0.000 1.230 159 W CB 1.474 30.907 29.460 -0.046 0.000 1.408 159 W HN 0.732 nan 8.180 nan 0.000 0.492 160 N N 3.016 121.790 118.700 0.123 0.000 2.714 160 N HA -0.291 4.439 4.740 -0.017 0.000 0.252 160 N C -0.603 175.051 175.510 0.239 0.000 1.014 160 N CA 1.489 54.626 53.050 0.146 0.000 0.735 160 N CB -1.913 36.709 38.487 0.225 0.000 0.924 160 N HN 0.729 nan 8.380 nan 0.000 0.540 161 Y N -2.973 117.344 120.300 0.029 0.000 4.079 161 Y HA -0.245 4.294 4.550 -0.017 0.000 0.223 161 Y C 1.616 177.530 175.900 0.023 0.000 1.155 161 Y CA 1.769 59.873 58.100 0.007 0.000 1.805 161 Y CB -1.666 36.798 38.460 0.007 0.000 1.571 161 Y HN 0.564 nan 8.280 nan 0.000 0.654 162 G N -2.057 106.824 108.800 0.134 0.000 2.213 162 G HA2 -0.148 3.802 3.960 -0.017 0.000 0.226 162 G HA3 -0.148 3.802 3.960 -0.017 0.000 0.226 162 G C 1.108 176.081 174.900 0.121 0.000 0.992 162 G CA 0.498 45.667 45.100 0.115 0.000 0.632 162 G HN 1.346 nan 8.290 nan 0.000 0.511 163 A N -0.695 122.211 122.820 0.143 0.000 2.015 163 A HA 0.497 4.807 4.320 -0.017 0.000 0.219 163 A C 1.280 178.930 177.584 0.109 0.000 1.163 163 A CA 1.724 53.831 52.037 0.118 0.000 0.646 163 A CB -0.015 19.061 19.000 0.127 0.000 0.806 163 A HN 1.281 nan 8.150 nan 0.000 0.448 164 L N 0.878 122.185 121.223 0.139 0.000 2.264 164 L HA 0.437 4.767 4.340 -0.017 0.000 0.287 164 L C 0.914 177.854 176.870 0.116 0.000 1.039 164 L CA 0.707 55.618 54.840 0.118 0.000 0.829 164 L CB 1.153 43.298 42.059 0.144 0.000 1.211 164 L HN 0.208 nan 8.230 nan 0.000 0.427 165 S N 0.702 116.441 115.700 0.064 0.000 2.593 165 S HA 0.194 4.654 4.470 -0.017 0.000 0.235 165 S C 0.776 175.383 174.600 0.012 0.000 1.059 165 S CA 0.102 58.335 58.200 0.056 0.000 0.953 165 S CB -0.051 63.183 63.200 0.056 0.000 0.897 165 S HN 0.535 nan 8.310 nan 0.000 0.507 166 S N 1.081 116.777 115.700 -0.006 0.000 2.548 166 S HA 0.487 4.947 4.470 -0.017 0.000 0.277 166 S C 1.323 175.883 174.600 -0.067 0.000 1.315 166 S CA 0.692 58.876 58.200 -0.027 0.000 1.050 166 S CB 0.028 63.216 63.200 -0.019 0.000 0.918 166 S HN 1.561 nan 8.310 nan 0.000 0.497 167 G N 2.844 111.602 108.800 -0.069 0.000 2.162 167 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.260 167 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.260 167 G C 0.108 174.918 174.900 -0.150 0.000 0.976 167 G CA 0.216 45.253 45.100 -0.104 0.000 0.655 167 G HN 0.952 nan 8.290 nan 0.000 0.533 168 V N 1.971 121.810 119.914 -0.125 0.000 2.508 168 V HA 0.532 4.642 4.120 -0.017 0.000 0.281 168 V C 0.497 176.564 176.094 -0.046 0.000 1.041 168 V CA -0.175 62.049 62.300 -0.127 0.000 1.016 168 V CB 1.221 33.036 31.823 -0.013 0.000 0.984 168 V HN 0.324 nan 8.190 nan 0.000 0.478 169 R N 3.131 123.608 120.500 -0.037 0.000 2.473 169 R HA 0.461 4.791 4.340 -0.017 0.000 0.303 169 R C -0.783 175.552 176.300 0.058 0.000 1.002 169 R CA -0.401 55.702 56.100 0.006 0.000 0.884 169 R CB 1.745 32.034 30.300 -0.018 0.000 1.173 169 R HN 0.637 nan 8.270 nan 0.000 0.464 170 T N 2.636 117.236 114.554 0.076 0.000 2.788 170 T HA 0.237 4.577 4.350 -0.017 0.000 0.296 170 T C 0.684 175.427 174.700 0.072 0.000 1.009 170 T CA -0.635 61.523 62.100 0.096 0.000 0.949 170 T CB 1.390 70.322 68.868 0.107 0.000 0.946 170 T HN 0.380 nan 8.240 nan 0.000 0.453 171 V N 2.046 122.005 119.914 0.074 0.000 3.051 171 V HA 0.549 4.659 4.120 -0.017 0.000 0.306 171 V C 0.905 177.046 176.094 0.078 0.000 1.083 171 V CA -0.836 61.504 62.300 0.067 0.000 1.104 171 V CB 1.133 32.995 31.823 0.064 0.000 1.027 171 V HN 0.806 nan 8.190 nan 0.000 0.483 172 S N 2.523 118.266 115.700 0.072 0.000 2.563 172 S HA 0.206 4.666 4.470 -0.017 0.000 0.284 172 S C 0.631 175.300 174.600 0.114 0.000 1.331 172 S CA 0.116 58.366 58.200 0.083 0.000 1.047 172 S CB -0.006 63.238 63.200 0.073 0.000 0.859 172 S HN 1.949 nan 8.310 nan 0.000 0.514 173 S N 3.353 119.138 115.700 0.143 0.000 2.573 173 S HA 0.409 4.869 4.470 -0.017 0.000 0.277 173 S C -0.277 174.449 174.600 0.209 0.000 1.346 173 S CA -0.716 57.611 58.200 0.211 0.000 1.034 173 S CB 0.594 63.946 63.200 0.253 0.000 0.879 173 S HN 0.623 nan 8.310 nan 0.000 0.528 174 V N 2.861 122.900 119.914 0.209 0.000 2.656 174 V HA 0.452 4.562 4.120 -0.017 0.000 0.307 174 V C -0.543 175.587 176.094 0.060 0.000 1.051 174 V CA -0.925 61.456 62.300 0.134 0.000 0.893 174 V CB 1.649 33.518 31.823 0.075 0.000 0.999 174 V HN 0.914 nan 8.190 nan 0.000 0.426 175 L N 4.703 125.889 121.223 -0.062 0.000 2.265 175 L HA 0.700 5.030 4.340 -0.017 0.000 0.288 175 L C -0.403 176.351 176.870 -0.193 0.000 1.058 175 L CA 0.275 54.894 54.840 -0.369 0.000 0.809 175 L CB 1.146 42.943 42.059 -0.437 0.000 1.179 175 L HN 0.807 nan 8.230 nan 0.000 0.429 176 Q N 3.387 123.081 119.800 -0.177 0.000 2.263 176 Q HA 0.393 4.723 4.340 -0.017 0.000 0.266 176 Q C -0.015 175.959 176.000 -0.042 0.000 1.002 176 Q CA 0.230 55.986 55.803 -0.079 0.000 0.790 176 Q CB 1.601 30.321 28.738 -0.030 0.000 1.272 176 Q HN 0.720 nan 8.270 nan 0.000 0.435 177 S N 3.409 119.083 115.700 -0.044 0.000 3.614 177 S HA -0.193 4.267 4.470 -0.017 0.000 0.360 177 S C 0.880 175.475 174.600 -0.009 0.000 1.023 177 S CA 2.148 60.344 58.200 -0.007 0.000 1.114 177 S CB -1.707 61.521 63.200 0.046 0.000 0.907 177 S HN 2.145 nan 8.310 nan 0.000 0.470 178 G N -1.255 107.426 108.800 -0.199 0.000 2.176 178 G HA2 -0.261 3.688 3.960 -0.017 0.000 0.253 178 G HA3 -0.261 3.688 3.960 -0.017 0.000 0.253 178 G C -0.036 174.373 174.900 -0.817 0.000 0.979 178 G CA 0.259 45.053 45.100 -0.510 0.000 0.641 178 G HN 0.908 nan 8.290 nan 0.000 0.530 179 F N -0.651 119.144 119.950 -0.257 0.000 2.576 179 F HA 0.750 5.266 4.527 -0.017 0.000 0.313 179 F C 0.089 175.668 175.800 -0.369 0.000 1.078 179 F CA -1.481 56.402 58.000 -0.195 0.000 0.921 179 F CB 1.312 40.249 39.000 -0.104 0.000 1.232 179 F HN -0.010 nan 8.300 nan 0.000 0.459 180 Y N 0.648 120.835 120.300 -0.188 0.000 2.376 180 Y HA 0.591 5.131 4.550 -0.017 0.000 0.325 180 Y C 0.299 175.909 175.900 -0.483 0.000 1.199 180 Y CA -0.445 57.361 58.100 -0.490 0.000 1.206 180 Y CB 1.899 39.782 38.460 -0.962 0.000 1.229 180 Y HN 0.558 nan 8.280 nan 0.000 0.480 181 S N 2.727 118.432 115.700 0.009 0.000 2.556 181 S HA 0.896 5.356 4.470 -0.017 0.000 0.271 181 S C -1.477 173.265 174.600 0.237 0.000 1.135 181 S CA -0.831 57.470 58.200 0.169 0.000 0.858 181 S CB 1.926 65.197 63.200 0.118 0.000 1.114 181 S HN 0.696 nan 8.310 nan 0.000 0.468 182 L N -1.573 119.806 121.223 0.260 0.000 2.630 182 L HA 1.022 5.352 4.340 -0.017 0.000 0.258 182 L C -0.894 176.063 176.870 0.145 0.000 1.072 182 L CA -0.701 54.254 54.840 0.191 0.000 0.885 182 L CB 1.334 43.515 42.059 0.204 0.000 1.502 182 L HN 1.049 nan 8.230 nan 0.000 0.406 183 S N -0.903 114.869 115.700 0.119 0.000 2.541 183 S HA 0.848 5.308 4.470 -0.017 0.000 0.271 183 S C -0.937 173.739 174.600 0.127 0.000 1.133 183 S CA -0.372 57.896 58.200 0.114 0.000 0.876 183 S CB 1.467 64.728 63.200 0.101 0.000 1.105 183 S HN 1.087 nan 8.310 nan 0.000 0.470 184 S N 1.314 117.121 115.700 0.179 0.000 2.521 184 S HA 0.814 5.274 4.470 -0.017 0.000 0.295 184 S C -1.395 173.406 174.600 0.334 0.000 1.098 184 S CA -0.633 57.732 58.200 0.274 0.000 0.999 184 S CB 0.342 63.764 63.200 0.370 0.000 1.034 184 S HN 0.661 nan 8.310 nan 0.000 0.483 185 L N 3.611 124.915 121.223 0.136 0.000 2.354 185 L HA 0.830 5.160 4.340 -0.017 0.000 0.264 185 L C -0.635 176.017 176.870 -0.364 0.000 1.008 185 L CA -0.776 54.012 54.840 -0.086 0.000 0.819 185 L CB 2.075 44.091 42.059 -0.072 0.000 1.339 185 L HN 0.474 nan 8.230 nan 0.000 0.420 186 V N 0.421 119.952 119.914 -0.637 0.000 2.760 186 V HA 0.645 4.754 4.120 -0.017 0.000 0.309 186 V C -0.900 174.914 176.094 -0.466 0.000 1.077 186 V CA -0.075 61.809 62.300 -0.692 0.000 0.910 186 V CB 2.570 33.651 31.823 -1.237 0.000 1.008 186 V HN 0.798 nan 8.190 nan 0.000 0.424 187 T N 6.205 120.572 114.554 -0.311 0.000 2.758 187 T HA 0.654 4.994 4.350 -0.017 0.000 0.285 187 T C -0.426 174.168 174.700 -0.177 0.000 0.981 187 T CA -0.276 61.693 62.100 -0.218 0.000 0.965 187 T CB 1.120 69.901 68.868 -0.145 0.000 0.927 187 T HN 1.046 nan 8.240 nan 0.000 0.448 188 V N 1.675 121.499 119.914 -0.150 0.000 3.001 188 V HA 0.809 4.918 4.120 -0.017 0.000 0.314 188 V C -3.054 173.030 176.094 -0.017 0.000 1.099 188 V CA -3.425 58.829 62.300 -0.077 0.000 0.989 188 V CB 1.697 33.483 31.823 -0.061 0.000 1.040 188 V HN 0.441 nan 8.190 nan 0.000 0.434 189 P HA 0.258 nan 4.420 nan 0.000 0.269 189 P C 0.770 178.115 177.300 0.076 0.000 1.215 189 P CA 0.142 63.262 63.100 0.033 0.000 0.780 189 P CB 0.750 32.467 31.700 0.029 0.000 0.898 190 S N 0.526 116.270 115.700 0.074 0.000 2.465 190 S HA -0.116 4.344 4.470 -0.017 0.000 0.241 190 S C 1.508 176.164 174.600 0.092 0.000 1.000 190 S CA 1.648 59.911 58.200 0.106 0.000 0.964 190 S CB -0.692 62.553 63.200 0.075 0.000 0.763 190 S HN 0.641 nan 8.310 nan 0.000 0.512 191 S N 0.383 116.122 115.700 0.067 0.000 2.535 191 S HA 0.007 4.467 4.470 -0.017 0.000 0.214 191 S C 1.714 176.347 174.600 0.055 0.000 0.980 191 S CA 0.586 58.813 58.200 0.045 0.000 0.907 191 S CB -0.305 62.913 63.200 0.029 0.000 0.790 191 S HN 0.630 nan 8.310 nan 0.000 0.510 192 T N -3.085 111.524 114.554 0.092 0.000 3.035 192 T HA 0.164 4.504 4.350 -0.017 0.000 0.259 192 T C -0.033 174.780 174.700 0.188 0.000 1.078 192 T CA -0.151 62.018 62.100 0.114 0.000 1.132 192 T CB -0.298 68.636 68.868 0.110 0.000 0.900 192 T HN 0.570 nan 8.240 nan 0.000 0.480 193 W N 2.460 123.763 121.300 0.005 0.000 2.957 193 W HA 0.505 5.155 4.660 -0.017 0.000 0.336 193 W C -2.547 173.977 176.519 0.008 0.000 1.087 193 W CA -2.324 55.027 57.345 0.010 0.000 1.235 193 W CB 2.087 31.550 29.460 0.005 0.000 1.399 193 W HN -0.218 nan 8.180 nan 0.000 0.480 194 P HA -0.057 nan 4.420 nan 0.000 0.253 194 P C 1.264 178.268 177.300 -0.494 0.000 1.281 194 P CA 0.828 63.151 63.100 -1.295 0.000 0.792 194 P CB 0.539 31.468 31.700 -1.286 0.000 1.193 195 S N -0.280 115.285 115.700 -0.225 0.000 2.359 195 S HA -0.148 4.312 4.470 -0.017 0.000 0.224 195 S C 0.993 175.564 174.600 -0.047 0.000 1.035 195 S CA 1.119 59.258 58.200 -0.101 0.000 1.018 195 S CB -0.289 62.889 63.200 -0.037 0.000 0.876 195 S HN 0.291 nan 8.310 nan 0.000 0.448 196 Q N 0.339 120.147 119.800 0.013 0.000 2.297 196 Q HA 0.387 4.717 4.340 -0.017 0.000 0.268 196 Q C -0.827 175.249 176.000 0.125 0.000 1.045 196 Q CA -0.556 55.288 55.803 0.069 0.000 0.861 196 Q CB 1.584 30.380 28.738 0.098 0.000 1.344 196 Q HN 0.097 nan 8.270 nan 0.000 0.452 197 T N 1.405 116.036 114.554 0.129 0.000 2.765 197 T HA 0.105 4.445 4.350 -0.017 0.000 0.284 197 T C -0.454 174.385 174.700 0.231 0.000 0.946 197 T CA 0.064 62.267 62.100 0.172 0.000 1.185 197 T CB -0.143 68.815 68.868 0.150 0.000 0.887 197 T HN 0.187 nan 8.240 nan 0.000 0.532 198 V N 6.832 126.935 119.914 0.315 0.000 2.311 198 V HA 0.409 4.519 4.120 -0.017 0.000 0.275 198 V C 0.207 176.479 176.094 0.297 0.000 1.022 198 V CA -0.604 61.895 62.300 0.332 0.000 0.830 198 V CB 0.713 32.740 31.823 0.341 0.000 1.012 198 V HN 0.774 nan 8.190 nan 0.000 0.452 199 I N 4.907 125.589 120.570 0.187 0.000 2.412 199 I HA 0.449 4.609 4.170 -0.017 0.000 0.296 199 I C 0.284 176.253 176.117 -0.246 0.000 0.987 199 I CA -0.465 60.818 61.300 -0.028 0.000 1.180 199 I CB 1.690 39.598 38.000 -0.154 0.000 1.340 199 I HN 0.747 nan 8.210 nan 0.000 0.455 200 c N 3.590 121.841 118.600 -0.582 0.000 2.330 200 c HA 0.574 5.134 4.570 -0.017 0.000 0.344 200 c C -0.330 173.352 174.090 -0.679 0.000 1.273 200 c CA -0.888 54.766 56.329 -1.125 0.000 1.879 200 c CB -0.379 41.162 42.510 -1.615 0.000 2.376 200 c HN 0.748 nan 8.230 nan 0.000 0.534 201 N N 2.094 120.411 118.700 -0.638 0.000 2.437 201 N HA 0.557 5.287 4.740 -0.017 0.000 0.259 201 N C -0.968 174.329 175.510 -0.355 0.000 0.983 201 N CA -0.399 52.385 53.050 -0.443 0.000 0.937 201 N CB 1.716 39.960 38.487 -0.405 0.000 1.122 201 N HN 0.657 nan 8.380 nan 0.000 0.499 202 V N 1.439 121.186 119.914 -0.279 0.000 2.357 202 V HA 0.723 4.833 4.120 -0.017 0.000 0.284 202 V C -0.130 175.865 176.094 -0.165 0.000 1.018 202 V CA -0.845 61.315 62.300 -0.232 0.000 0.841 202 V CB 1.027 32.710 31.823 -0.234 0.000 0.991 202 V HN 0.761 nan 8.190 nan 0.000 0.437 203 A N 3.545 126.280 122.820 -0.141 0.000 2.304 203 A HA 0.663 4.973 4.320 -0.017 0.000 0.323 203 A C -0.422 177.124 177.584 -0.063 0.000 1.195 203 A CA -0.466 51.517 52.037 -0.089 0.000 0.826 203 A CB 0.552 19.505 19.000 -0.078 0.000 1.184 203 A HN 0.971 nan 8.150 nan 0.000 0.496 204 H N 4.578 123.553 119.070 -0.157 0.000 2.675 204 H HA 0.273 4.819 4.556 -0.016 0.000 0.258 204 H C -2.265 173.005 175.328 -0.097 0.000 1.271 204 H CA -1.883 54.066 56.048 -0.165 0.000 1.462 204 H CB 1.475 31.134 29.762 -0.172 0.000 1.467 204 H HN 0.385 nan 8.280 nan 0.000 0.501 205 P HA -0.185 nan 4.420 nan 0.000 0.216 205 P C 1.409 178.536 177.300 -0.288 0.000 1.154 205 P CA 1.909 64.879 63.100 -0.216 0.000 0.865 205 P CB 0.213 31.815 31.700 -0.164 0.000 0.789 206 A N -0.116 122.404 122.820 -0.500 0.000 1.933 206 A HA -0.172 4.138 4.320 -0.017 0.000 0.218 206 A C 2.186 179.612 177.584 -0.264 0.000 1.175 206 A CA 2.290 54.092 52.037 -0.392 0.000 0.628 206 A CB -1.398 17.340 19.000 -0.435 0.000 0.814 206 A HN 0.369 nan 8.150 nan 0.000 0.444 207 S N -1.733 113.780 115.700 -0.311 0.000 2.556 207 S HA 0.193 4.653 4.470 -0.017 0.000 0.216 207 S C 0.576 175.164 174.600 -0.019 0.000 0.970 207 S CA 0.437 58.626 58.200 -0.019 0.000 0.912 207 S CB -0.272 63.060 63.200 0.221 0.000 0.790 207 S HN 0.495 nan 8.310 nan 0.000 0.504 208 K N 1.740 122.094 120.400 -0.077 0.000 3.035 208 K HA -0.145 4.165 4.320 -0.017 0.000 0.262 208 K C -0.271 176.319 176.600 -0.016 0.000 1.024 208 K CA 1.008 57.267 56.287 -0.046 0.000 0.748 208 K CB -2.662 29.820 32.500 -0.030 0.000 1.247 208 K HN 0.799 nan 8.250 nan 0.000 0.482 209 T N -1.754 112.801 114.554 0.002 0.000 2.829 209 T HA 0.501 4.841 4.350 -0.017 0.000 0.282 209 T C -0.242 174.452 174.700 -0.011 0.000 0.990 209 T CA -0.900 61.208 62.100 0.013 0.000 1.028 209 T CB 2.022 70.916 68.868 0.044 0.000 0.951 209 T HN 0.176 nan 8.240 nan 0.000 0.460 210 E N 2.464 122.652 120.200 -0.021 0.000 2.267 210 E HA 0.404 4.744 4.350 -0.017 0.000 0.248 210 E C -0.767 175.803 176.600 -0.050 0.000 0.899 210 E CA -0.479 55.898 56.400 -0.038 0.000 0.764 210 E CB 1.324 31.012 29.700 -0.020 0.000 1.227 210 E HN 0.585 nan 8.360 nan 0.000 0.421 211 L N 4.132 125.303 121.223 -0.087 0.000 2.344 211 L HA 0.625 4.955 4.340 -0.017 0.000 0.272 211 L C 0.106 176.889 176.870 -0.145 0.000 1.035 211 L CA -1.096 53.682 54.840 -0.103 0.000 0.807 211 L CB 0.998 42.984 42.059 -0.122 0.000 1.237 211 L HN 0.481 nan 8.230 nan 0.000 0.442 212 I N -0.395 120.098 120.570 -0.129 0.000 2.569 212 I HA 0.673 4.833 4.170 -0.017 0.000 0.296 212 I C -0.819 175.213 176.117 -0.141 0.000 1.028 212 I CA -0.882 60.316 61.300 -0.169 0.000 1.082 212 I CB 2.004 39.926 38.000 -0.130 0.000 1.264 212 I HN 0.362 nan 8.210 nan 0.000 0.429 213 K N 5.010 125.307 120.400 -0.172 0.000 2.502 213 K HA 0.479 4.789 4.320 -0.017 0.000 0.254 213 K C -1.046 175.522 176.600 -0.053 0.000 0.947 213 K CA -0.525 55.700 56.287 -0.103 0.000 0.834 213 K CB 1.405 33.835 32.500 -0.116 0.000 1.112 213 K HN 0.675 nan 8.250 nan 0.000 0.427 214 R N 4.171 124.681 120.500 0.016 0.000 2.389 214 R HA 0.293 4.623 4.340 -0.017 0.000 0.295 214 R C -0.051 176.337 176.300 0.147 0.000 1.075 214 R CA -0.543 55.608 56.100 0.085 0.000 1.005 214 R CB 0.401 30.753 30.300 0.088 0.000 0.987 214 R HN 0.427 nan 8.270 nan 0.000 0.452 215 I N 3.540 124.253 120.570 0.238 0.000 2.297 215 I HA 0.212 4.372 4.170 -0.017 0.000 0.291 215 I C 0.214 176.659 176.117 0.545 0.000 1.033 215 I CA -0.103 61.390 61.300 0.321 0.000 1.253 215 I CB 0.634 38.783 38.000 0.247 0.000 1.396 215 I HN 0.610 nan 8.210 nan 0.000 0.476 216 E N 6.921 127.377 120.200 0.427 0.000 2.288 216 E HA 0.514 4.854 4.350 -0.017 0.000 0.268 216 E C -2.463 174.350 176.600 0.356 0.000 0.885 216 E CA -1.854 54.746 56.400 0.335 0.000 0.767 216 E CB 1.866 31.660 29.700 0.157 0.000 1.220 216 E HN 0.293 nan 8.360 nan 0.000 0.427 217 P HA -0.005 nan 4.420 nan 0.000 0.269 217 P C -0.551 176.828 177.300 0.132 0.000 1.211 217 P CA 0.090 63.282 63.100 0.153 0.000 0.781 217 P CB 0.528 32.181 31.700 -0.080 0.000 0.877 218 R N 1.217 121.797 120.500 0.133 0.000 2.738 218 R HA 0.186 4.516 4.340 -0.017 0.000 0.268 218 R C 0.284 176.617 176.300 0.054 0.000 1.062 218 R CA -0.557 55.597 56.100 0.091 0.000 1.158 218 R CB 0.079 30.429 30.300 0.083 0.000 1.046 218 R HN 0.396 nan 8.270 nan 0.000 0.493 219 I N 4.011 124.607 120.570 0.044 0.000 2.517 219 I HA 0.078 4.238 4.170 -0.017 0.000 0.285 219 I C -1.223 174.908 176.117 0.023 0.000 1.106 219 I CA -1.587 59.730 61.300 0.029 0.000 1.402 219 I CB -0.392 37.623 38.000 0.026 0.000 1.399 219 I HN 0.564 nan 8.210 nan 0.000 0.535 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.108 63.100 0.013 0.000 0.800 220 P CB 0.000 31.704 31.700 0.007 0.000 0.726