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 6pfk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRIGVLTSG GDSPGMNAAI RSVVRKAIYH GVEVYGVYHG YAGLIAGNIK DATA SEQUENCE KLEVGDVGDI IHRGGTILYT ARCPEFKTEE GQKKGIEQLK KHGIEGLVVI DATA SEQUENCE GGDGSYQGAK KLTEHGFPCV GVPGTIDNDI PGTDFTIGFD TALNTVIDAI DATA SEQUENCE DKIRDTATSH ERTYVIEVMG RHAGDIALWS GLAGGAETIL IPEADYDMND DATA SEQUENCE VIARLKRGHE RGKKHSIIIV AEGVGSGVDF GRQIQEATGF ETRVTVLGHV DATA SEQUENCE QRGGSPTAFD RVLASRLGAR AVELLLEGKG GRCVGIQNNQ LVDHDIAEAL DATA SEQUENCE AXNKHTIDQR MYALSKELSI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 2.340 122.747 120.400 0.012 0.000 2.313 2 K HA 0.420 4.735 4.320 -0.007 0.000 0.197 2 K C 0.548 177.181 176.600 0.054 0.000 1.061 2 K CA 0.852 57.158 56.287 0.031 0.000 0.980 2 K CB 0.653 33.168 32.500 0.025 0.000 0.888 2 K HN 0.680 nan 8.250 nan 0.000 0.502 3 R N -0.211 120.316 120.500 0.046 0.000 2.604 3 R HA 0.604 4.939 4.340 -0.007 0.000 0.281 3 R C -1.141 175.196 176.300 0.061 0.000 1.020 3 R CA -0.583 55.561 56.100 0.073 0.000 0.899 3 R CB 1.890 32.199 30.300 0.015 0.000 1.205 3 R HN 0.497 nan 8.270 nan 0.000 0.450 4 I N -1.481 119.150 120.570 0.101 0.000 3.002 4 I HA 0.876 5.042 4.170 -0.007 0.000 0.310 4 I C -0.192 176.004 176.117 0.131 0.000 1.087 4 I CA -1.055 60.305 61.300 0.099 0.000 1.017 4 I CB 2.505 40.553 38.000 0.081 0.000 1.226 4 I HN 0.571 nan 8.210 nan 0.000 0.443 5 G N 1.484 110.357 108.800 0.122 0.000 2.498 5 G HA2 0.650 4.606 3.960 -0.007 0.000 0.312 5 G HA3 0.650 4.606 3.960 -0.007 0.000 0.312 5 G C -1.677 173.255 174.900 0.054 0.000 1.230 5 G CA -0.838 44.324 45.100 0.103 0.000 0.968 5 G HN 0.654 nan 8.290 nan 0.000 0.481 6 V N 1.826 121.741 119.914 0.001 0.000 2.962 6 V HA 0.903 5.018 4.120 -0.007 0.000 0.313 6 V C -1.061 174.963 176.094 -0.117 0.000 1.099 6 V CA -0.842 61.430 62.300 -0.047 0.000 0.971 6 V CB 1.843 33.634 31.823 -0.052 0.000 1.028 6 V HN 0.991 nan 8.190 nan 0.000 0.430 7 L N 4.593 125.731 121.223 -0.142 0.000 2.506 7 L HA 0.879 5.215 4.340 -0.007 0.000 0.257 7 L C -1.096 175.648 176.870 -0.209 0.000 0.964 7 L CA -0.199 54.511 54.840 -0.216 0.000 0.836 7 L CB 2.642 44.548 42.059 -0.256 0.000 1.384 7 L HN 0.826 nan 8.230 nan 0.000 0.410 8 T N 0.109 114.530 114.554 -0.221 0.000 2.841 8 T HA 0.717 5.063 4.350 -0.007 0.000 0.283 8 T C -0.524 174.068 174.700 -0.182 0.000 1.000 8 T CA -0.623 61.376 62.100 -0.168 0.000 0.977 8 T CB 1.675 70.460 68.868 -0.137 0.000 0.979 8 T HN 0.704 nan 8.240 nan 0.000 0.446 9 S N 1.240 116.849 115.700 -0.151 0.000 2.579 9 S HA 0.877 5.343 4.470 -0.007 0.000 0.272 9 S C 0.074 174.648 174.600 -0.043 0.000 1.141 9 S CA 0.543 58.665 58.200 -0.130 0.000 0.843 9 S CB 1.030 64.072 63.200 -0.263 0.000 1.122 9 S HN 2.278 nan 8.310 nan 0.000 0.468 10 G N 1.007 109.805 108.800 -0.003 0.000 2.655 10 G HA2 0.267 4.222 3.960 -0.007 0.000 0.680 10 G HA3 0.267 4.222 3.960 -0.007 0.000 0.680 10 G C 0.217 175.124 174.900 0.012 0.000 1.302 10 G CA -0.255 44.852 45.100 0.013 0.000 0.872 10 G HN 1.499 nan 8.290 nan 0.000 0.540 11 G N 0.337 109.142 108.800 0.009 0.000 2.353 11 G HA2 0.500 4.455 3.960 -0.007 0.000 0.239 11 G HA3 0.500 4.455 3.960 -0.007 0.000 0.239 11 G C 0.516 175.412 174.900 -0.007 0.000 1.295 11 G CA 0.992 46.096 45.100 0.006 0.000 0.884 11 G HN 1.252 nan 8.290 nan 0.000 0.537 12 D N -0.317 120.085 120.400 0.003 0.000 2.369 12 D HA 0.445 5.080 4.640 -0.007 0.000 0.241 12 D C 0.318 176.604 176.300 -0.024 0.000 1.271 12 D CA 0.151 54.146 54.000 -0.009 0.000 0.942 12 D CB 0.995 41.797 40.800 0.003 0.000 1.129 12 D HN 0.731 nan 8.370 nan 0.000 0.476 13 S N -2.899 112.787 115.700 -0.024 0.000 2.565 13 S HA 0.458 4.924 4.470 -0.007 0.000 0.274 13 S C -3.251 171.336 174.600 -0.021 0.000 1.144 13 S CA -1.316 56.869 58.200 -0.025 0.000 0.849 13 S CB 1.345 64.533 63.200 -0.020 0.000 1.103 13 S HN 0.318 nan 8.310 nan 0.000 0.455 14 P HA 0.406 nan 4.420 nan 0.000 0.266 14 P C 1.101 178.396 177.300 -0.008 0.000 1.215 14 P CA 1.398 64.486 63.100 -0.019 0.000 0.763 14 P CB 0.201 31.886 31.700 -0.025 0.000 0.806 15 G N 2.871 111.666 108.800 -0.009 0.000 2.211 15 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.201 15 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.201 15 G C 1.031 175.926 174.900 -0.008 0.000 0.997 15 G CA 0.173 45.273 45.100 -0.000 0.000 0.652 15 G HN 0.414 nan 8.290 nan 0.000 0.500 16 M N 0.385 119.972 119.600 -0.021 0.000 2.159 16 M HA -0.047 4.429 4.480 -0.007 0.000 0.263 16 M C 2.356 178.627 176.300 -0.048 0.000 1.063 16 M CA 1.749 57.028 55.300 -0.036 0.000 1.110 16 M CB -0.378 32.193 32.600 -0.049 0.000 1.374 16 M HN 0.259 nan 8.290 nan 0.000 0.411 17 N N 0.640 119.311 118.700 -0.049 0.000 2.244 17 N HA -0.061 4.674 4.740 -0.007 0.000 0.183 17 N C 1.657 177.150 175.510 -0.028 0.000 1.016 17 N CA 1.524 54.544 53.050 -0.049 0.000 0.866 17 N CB -0.319 38.142 38.487 -0.043 0.000 0.980 17 N HN 0.326 nan 8.380 nan 0.000 0.430 18 A N 0.882 123.695 122.820 -0.012 0.000 1.898 18 A HA 0.073 4.389 4.320 -0.007 0.000 0.216 18 A C 2.351 179.928 177.584 -0.010 0.000 1.181 18 A CA 1.741 53.776 52.037 -0.004 0.000 0.620 18 A CB -0.721 18.283 19.000 0.007 0.000 0.819 18 A HN 0.294 nan 8.150 nan 0.000 0.442 19 A N 0.039 122.852 122.820 -0.012 0.000 1.898 19 A HA -0.061 4.255 4.320 -0.007 0.000 0.216 19 A C 2.108 179.678 177.584 -0.023 0.000 1.181 19 A CA 1.475 53.505 52.037 -0.011 0.000 0.620 19 A CB -0.612 18.385 19.000 -0.005 0.000 0.819 19 A HN 0.493 nan 8.150 nan 0.000 0.442 20 I N -1.008 119.538 120.570 -0.041 0.000 2.179 20 I HA -0.274 3.891 4.170 -0.007 0.000 0.242 20 I C 2.731 178.822 176.117 -0.042 0.000 1.088 20 I CA 1.758 63.023 61.300 -0.058 0.000 1.357 20 I CB -0.380 37.563 38.000 -0.095 0.000 1.051 20 I HN 0.368 nan 8.210 nan 0.000 0.409 21 R N 1.095 121.574 120.500 -0.034 0.000 2.080 21 R HA -0.219 4.117 4.340 -0.007 0.000 0.236 21 R C 2.616 178.904 176.300 -0.020 0.000 1.137 21 R CA 2.419 58.504 56.100 -0.025 0.000 0.943 21 R CB -0.314 29.975 30.300 -0.019 0.000 0.846 21 R HN 0.488 nan 8.270 nan 0.000 0.431 22 S N -0.239 115.450 115.700 -0.017 0.000 2.382 22 S HA -0.095 4.371 4.470 -0.007 0.000 0.228 22 S C 2.134 176.732 174.600 -0.003 0.000 1.027 22 S CA 1.380 59.571 58.200 -0.015 0.000 0.991 22 S CB -0.621 62.571 63.200 -0.014 0.000 0.823 22 S HN 0.179 nan 8.310 nan 0.000 0.469 23 V N 1.830 121.744 119.914 0.000 0.000 2.252 23 V HA -0.184 3.931 4.120 -0.007 0.000 0.249 23 V C 2.726 178.831 176.094 0.018 0.000 1.056 23 V CA 2.048 64.355 62.300 0.012 0.000 1.022 23 V CB -0.885 30.939 31.823 0.002 0.000 0.641 23 V HN 0.502 nan 8.190 nan 0.000 0.445 24 V N -0.378 119.538 119.914 0.003 0.000 2.358 24 V HA -0.180 3.936 4.120 -0.007 0.000 0.246 24 V C 2.649 178.753 176.094 0.017 0.000 1.047 24 V CA 1.750 64.055 62.300 0.009 0.000 1.035 24 V CB -0.762 31.055 31.823 -0.010 0.000 0.658 24 V HN 0.429 nan 8.190 nan 0.000 0.452 25 R N 0.223 120.728 120.500 0.007 0.000 2.073 25 R HA -0.079 4.256 4.340 -0.007 0.000 0.229 25 R C 2.267 178.577 176.300 0.017 0.000 1.120 25 R CA 1.168 57.272 56.100 0.005 0.000 0.967 25 R CB -0.494 29.794 30.300 -0.020 0.000 0.862 25 R HN 0.377 nan 8.270 nan 0.000 0.436 26 K N 1.215 121.623 120.400 0.013 0.000 2.002 26 K HA -0.016 4.300 4.320 -0.007 0.000 0.209 26 K C 1.928 178.604 176.600 0.125 0.000 1.048 26 K CA 1.712 58.022 56.287 0.039 0.000 0.930 26 K CB -0.489 32.046 32.500 0.059 0.000 0.714 26 K HN 0.080 nan 8.250 nan 0.000 0.438 27 A N 0.850 123.744 122.820 0.123 0.000 1.883 27 A HA -0.139 4.176 4.320 -0.007 0.000 0.217 27 A C 2.307 179.961 177.584 0.116 0.000 1.186 27 A CA 1.933 54.056 52.037 0.143 0.000 0.624 27 A CB -0.808 18.255 19.000 0.105 0.000 0.822 27 A HN 0.374 nan 8.150 nan 0.000 0.444 28 I N -1.996 118.620 120.570 0.077 0.000 2.286 28 I HA -0.278 3.888 4.170 -0.007 0.000 0.248 28 I C 2.448 178.590 176.117 0.041 0.000 1.115 28 I CA 1.746 63.079 61.300 0.055 0.000 1.392 28 I CB -0.451 37.572 38.000 0.040 0.000 1.065 28 I HN 0.551 nan 8.210 nan 0.000 0.418 29 Y N 1.579 121.807 120.300 -0.120 0.000 2.193 29 Y HA -0.275 4.271 4.550 -0.007 0.000 0.285 29 Y C 2.217 177.954 175.900 -0.272 0.000 1.166 29 Y CA 1.742 59.709 58.100 -0.221 0.000 1.181 29 Y CB -0.278 37.982 38.460 -0.332 0.000 0.976 29 Y HN 0.248 nan 8.280 nan 0.000 0.520 30 H N -0.168 118.913 119.070 0.019 0.000 2.567 30 H HA 0.253 4.805 4.556 -0.007 0.000 0.294 30 H C 1.640 176.948 175.328 -0.033 0.000 1.050 30 H CA 0.291 56.318 56.048 -0.035 0.000 1.168 30 H CB -0.577 29.217 29.762 0.053 0.000 1.422 30 H HN 0.482 nan 8.280 nan 0.000 0.562 31 G N 1.226 110.044 108.800 0.031 0.000 2.283 31 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.280 31 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.280 31 G C 0.117 175.052 174.900 0.058 0.000 1.029 31 G CA 0.549 45.665 45.100 0.027 0.000 0.840 31 G HN 0.270 nan 8.290 nan 0.000 0.505 32 V N -0.547 119.417 119.914 0.083 0.000 2.612 32 V HA 0.475 4.591 4.120 -0.007 0.000 0.301 32 V C 0.619 176.767 176.094 0.090 0.000 1.046 32 V CA -0.879 61.472 62.300 0.085 0.000 0.946 32 V CB 1.945 33.826 31.823 0.097 0.000 1.003 32 V HN 0.407 nan 8.190 nan 0.000 0.459 33 E N 1.643 121.909 120.200 0.110 0.000 2.283 33 E HA 0.496 4.841 4.350 -0.007 0.000 0.278 33 E C -1.271 175.442 176.600 0.188 0.000 1.027 33 E CA -0.313 56.176 56.400 0.148 0.000 0.843 33 E CB 1.659 31.490 29.700 0.218 0.000 1.062 33 E HN 0.505 nan 8.360 nan 0.000 0.401 34 V N 4.186 124.192 119.914 0.152 0.000 2.487 34 V HA 0.278 4.394 4.120 -0.007 0.000 0.298 34 V C -1.069 175.104 176.094 0.131 0.000 1.028 34 V CA -0.894 61.497 62.300 0.152 0.000 0.860 34 V CB 0.582 32.447 31.823 0.069 0.000 0.991 34 V HN 0.566 nan 8.190 nan 0.000 0.427 35 Y N 2.039 122.348 120.300 0.014 0.000 2.360 35 Y HA 0.727 5.272 4.550 -0.007 0.000 0.337 35 Y C 0.855 176.734 175.900 -0.035 0.000 1.039 35 Y CA -0.418 57.685 58.100 0.004 0.000 1.109 35 Y CB 2.118 40.581 38.460 0.004 0.000 1.201 35 Y HN 0.758 nan 8.280 nan 0.000 0.458 36 G N 1.730 110.554 108.800 0.040 0.000 2.367 36 G HA2 0.515 4.470 3.960 -0.007 0.000 0.314 36 G HA3 0.515 4.470 3.960 -0.007 0.000 0.314 36 G C -1.458 173.382 174.900 -0.101 0.000 1.130 36 G CA -0.574 44.448 45.100 -0.130 0.000 0.864 36 G HN 0.444 nan 8.290 nan 0.000 0.486 37 V N 2.821 122.624 119.914 -0.185 0.000 2.328 37 V HA 0.259 4.374 4.120 -0.007 0.000 0.278 37 V C -0.809 175.175 176.094 -0.183 0.000 1.021 37 V CA -0.756 61.490 62.300 -0.089 0.000 0.838 37 V CB 0.228 31.996 31.823 -0.092 0.000 0.999 37 V HN 0.591 nan 8.190 nan 0.000 0.447 38 Y N 3.552 123.821 120.300 -0.053 0.000 2.301 38 Y HA 0.440 4.985 4.550 -0.007 0.000 0.325 38 Y C 1.242 177.122 175.900 -0.033 0.000 1.203 38 Y CA -0.266 57.775 58.100 -0.099 0.000 1.255 38 Y CB 0.450 38.861 38.460 -0.081 0.000 1.232 38 Y HN 0.725 nan 8.280 nan 0.000 0.501 39 H N 0.617 119.803 119.070 0.193 0.000 2.886 39 H HA -0.186 4.366 4.556 -0.007 0.000 0.294 39 H C 1.154 176.478 175.328 -0.008 0.000 1.246 39 H CA 0.571 56.689 56.048 0.117 0.000 1.142 39 H CB -1.355 28.473 29.762 0.110 0.000 1.358 39 H HN 1.063 nan 8.280 nan 0.000 0.406 40 G N -0.370 108.398 108.800 -0.053 0.000 2.596 40 G HA2 -0.429 3.527 3.960 -0.007 0.000 0.295 40 G HA3 -0.429 3.527 3.960 -0.007 0.000 0.295 40 G C 0.730 175.454 174.900 -0.294 0.000 1.240 40 G CA 0.912 45.871 45.100 -0.235 0.000 0.985 40 G HN 0.334 nan 8.290 nan 0.000 0.555 41 Y N 1.076 121.257 120.300 -0.198 0.000 2.395 41 Y HA 0.301 4.847 4.550 -0.008 0.000 0.293 41 Y C 3.186 178.956 175.900 -0.218 0.000 1.123 41 Y CA 1.795 59.646 58.100 -0.415 0.000 1.227 41 Y CB -0.914 37.055 38.460 -0.819 0.000 1.012 41 Y HN 0.681 nan 8.280 nan 0.000 0.552 42 A N 0.177 123.030 122.820 0.056 0.000 1.908 42 A HA -0.130 4.186 4.320 -0.007 0.000 0.218 42 A C 2.560 180.192 177.584 0.081 0.000 1.181 42 A CA 1.888 53.970 52.037 0.075 0.000 0.627 42 A CB -1.366 17.674 19.000 0.066 0.000 0.818 42 A HN 0.442 nan 8.150 nan 0.000 0.445 43 G N -0.955 107.913 108.800 0.114 0.000 2.572 43 G HA2 0.084 4.040 3.960 -0.007 0.000 0.216 43 G HA3 0.084 4.040 3.960 -0.007 0.000 0.216 43 G C 1.366 176.318 174.900 0.088 0.000 1.133 43 G CA 0.872 46.056 45.100 0.141 0.000 0.791 43 G HN 0.433 nan 8.290 nan 0.000 0.538 44 L N 0.756 122.001 121.223 0.036 0.000 2.005 44 L HA 0.124 4.460 4.340 -0.007 0.000 0.207 44 L C 2.610 179.520 176.870 0.067 0.000 1.072 44 L CA 1.437 56.290 54.840 0.022 0.000 0.744 44 L CB -0.429 41.614 42.059 -0.027 0.000 0.895 44 L HN 0.211 nan 8.230 nan 0.000 0.433 45 I N -0.127 120.499 120.570 0.093 0.000 2.208 45 I HA -0.292 3.874 4.170 -0.007 0.000 0.245 45 I C 2.396 178.569 176.117 0.092 0.000 1.097 45 I CA 1.300 62.671 61.300 0.118 0.000 1.363 45 I CB -0.543 37.546 38.000 0.148 0.000 1.051 45 I HN 0.377 nan 8.210 nan 0.000 0.413 46 A N 0.253 123.124 122.820 0.085 0.000 2.167 46 A HA 0.207 4.522 4.320 -0.007 0.000 0.214 46 A C 1.809 179.452 177.584 0.097 0.000 1.151 46 A CA 0.841 52.926 52.037 0.080 0.000 0.735 46 A CB -0.723 18.319 19.000 0.070 0.000 0.802 46 A HN 0.597 nan 8.150 nan 0.000 0.467 47 G N -0.363 108.504 108.800 0.112 0.000 2.225 47 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.264 47 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.264 47 G C 0.014 174.985 174.900 0.120 0.000 1.060 47 G CA 0.312 45.504 45.100 0.154 0.000 0.833 47 G HN 0.653 nan 8.290 nan 0.000 0.498 48 N N -0.106 118.655 118.700 0.102 0.000 3.298 48 N HA 0.500 5.236 4.740 -0.007 0.000 0.292 48 N C -0.008 175.596 175.510 0.158 0.000 1.271 48 N CA -0.361 52.765 53.050 0.126 0.000 1.184 48 N CB 0.028 38.627 38.487 0.185 0.000 1.452 48 N HN 0.399 nan 8.380 nan 0.000 0.534 49 I N 1.284 121.891 120.570 0.061 0.000 2.465 49 I HA 0.470 4.636 4.170 -0.007 0.000 0.291 49 I C -0.224 175.944 176.117 0.084 0.000 1.014 49 I CA -0.403 60.908 61.300 0.020 0.000 1.093 49 I CB 1.867 39.664 38.000 -0.338 0.000 1.267 49 I HN 0.096 nan 8.210 nan 0.000 0.431 50 K N 5.184 125.687 120.400 0.172 0.000 2.542 50 K HA 0.501 4.816 4.320 -0.007 0.000 0.259 50 K C -0.876 175.636 176.600 -0.146 0.000 0.932 50 K CA -0.940 55.381 56.287 0.057 0.000 0.820 50 K CB 1.724 34.259 32.500 0.058 0.000 1.345 50 K HN 0.622 nan 8.250 nan 0.000 0.432 51 K N 1.880 121.969 120.400 -0.519 0.000 2.448 51 K HA 0.311 4.627 4.320 -0.007 0.000 0.278 51 K C -0.720 175.718 176.600 -0.271 0.000 1.009 51 K CA -0.106 55.740 56.287 -0.735 0.000 0.995 51 K CB 0.065 32.120 32.500 -0.742 0.000 0.917 51 K HN 0.565 nan 8.250 nan 0.000 0.481 52 L N 4.706 125.817 121.223 -0.188 0.000 2.296 52 L HA 0.291 4.627 4.340 -0.007 0.000 0.286 52 L C 0.305 177.133 176.870 -0.069 0.000 1.023 52 L CA -0.782 54.008 54.840 -0.083 0.000 0.812 52 L CB 1.575 43.600 42.059 -0.056 0.000 1.223 52 L HN 0.670 nan 8.230 nan 0.000 0.421 53 E N 1.746 121.917 120.200 -0.048 0.000 2.330 53 E HA 0.153 4.498 4.350 -0.007 0.000 0.256 53 E C 1.154 177.742 176.600 -0.019 0.000 1.146 53 E CA -0.399 55.982 56.400 -0.032 0.000 0.945 53 E CB 1.323 31.007 29.700 -0.026 0.000 1.182 53 E HN 0.403 nan 8.360 nan 0.000 0.480 54 V N -0.755 119.152 119.914 -0.010 0.000 2.332 54 V HA -0.148 3.968 4.120 -0.007 0.000 0.248 54 V C 1.923 178.012 176.094 -0.008 0.000 1.055 54 V CA 2.200 64.497 62.300 -0.005 0.000 1.038 54 V CB -1.325 30.498 31.823 -0.000 0.000 0.651 54 V HN 0.777 nan 8.190 nan 0.000 0.450 55 G N -0.020 108.775 108.800 -0.008 0.000 2.598 55 G HA2 -0.122 3.833 3.960 -0.007 0.000 0.215 55 G HA3 -0.122 3.833 3.960 -0.007 0.000 0.215 55 G C 0.976 175.872 174.900 -0.008 0.000 1.131 55 G CA 0.658 45.753 45.100 -0.008 0.000 0.785 55 G HN 0.555 nan 8.290 nan 0.000 0.539 56 D N 0.290 120.684 120.400 -0.010 0.000 2.348 56 D HA -0.066 4.570 4.640 -0.007 0.000 0.216 56 D C 2.465 178.757 176.300 -0.013 0.000 0.970 56 D CA 0.912 54.907 54.000 -0.009 0.000 0.889 56 D CB 0.241 41.036 40.800 -0.009 0.000 0.912 56 D HN 0.431 nan 8.370 nan 0.000 0.524 57 V N -2.733 117.171 119.914 -0.016 0.000 3.483 57 V HA 0.444 4.560 4.120 -0.007 0.000 0.301 57 V C 1.009 177.098 176.094 -0.008 0.000 1.389 57 V CA -0.276 62.014 62.300 -0.018 0.000 1.101 57 V CB 0.088 31.896 31.823 -0.025 0.000 0.971 57 V HN -0.056 nan 8.190 nan 0.000 0.434 58 G N 0.094 108.891 108.800 -0.005 0.000 2.406 58 G HA2 0.386 4.342 3.960 -0.007 0.000 0.251 58 G HA3 0.386 4.342 3.960 -0.007 0.000 0.251 58 G C 0.212 175.121 174.900 0.016 0.000 1.271 58 G CA 0.494 45.592 45.100 -0.002 0.000 0.859 58 G HN 0.421 nan 8.290 nan 0.000 0.540 59 D N -0.437 119.977 120.400 0.022 0.000 3.012 59 D HA -0.224 4.411 4.640 -0.007 0.000 0.222 59 D C 1.471 177.883 176.300 0.187 0.000 1.167 59 D CA 1.488 55.543 54.000 0.091 0.000 0.854 59 D CB -0.881 39.976 40.800 0.096 0.000 1.107 59 D HN 0.733 nan 8.370 nan 0.000 0.421 60 I N -3.147 117.496 120.570 0.123 0.000 4.057 60 I HA 0.223 4.389 4.170 -0.007 0.000 0.334 60 I C 2.087 178.284 176.117 0.134 0.000 1.308 60 I CA -0.400 60.957 61.300 0.094 0.000 1.125 60 I CB 0.036 38.042 38.000 0.010 0.000 1.034 60 I HN -0.034 nan 8.210 nan 0.000 0.401 61 I N 2.844 123.506 120.570 0.153 0.000 2.264 61 I HA -0.317 3.849 4.170 -0.007 0.000 0.248 61 I C 2.391 178.597 176.117 0.148 0.000 1.111 61 I CA 2.062 63.422 61.300 0.100 0.000 1.382 61 I CB -0.150 37.866 38.000 0.026 0.000 1.060 61 I HN 0.568 nan 8.210 nan 0.000 0.418 62 H N -0.623 118.433 119.070 -0.022 0.000 2.539 62 H HA 0.271 4.823 4.556 -0.007 0.000 0.269 62 H C 0.309 175.624 175.328 -0.022 0.000 0.980 62 H CA -0.629 55.406 56.048 -0.022 0.000 1.152 62 H CB -0.040 29.710 29.762 -0.020 0.000 1.407 62 H HN 0.157 nan 8.280 nan 0.000 0.564 63 R N 1.320 121.751 120.500 -0.116 0.000 2.540 63 R HA 0.369 4.704 4.340 -0.007 0.000 0.287 63 R C 0.325 176.574 176.300 -0.085 0.000 0.980 63 R CA -0.407 55.584 56.100 -0.183 0.000 0.966 63 R CB 1.614 31.797 30.300 -0.195 0.000 1.106 63 R HN 0.287 nan 8.270 nan 0.000 0.480 64 G N -0.147 108.606 108.800 -0.079 0.000 2.588 64 G HA2 0.442 4.397 3.960 -0.007 0.000 0.278 64 G HA3 0.442 4.397 3.960 -0.007 0.000 0.278 64 G C 0.225 175.097 174.900 -0.047 0.000 1.307 64 G CA 0.151 45.221 45.100 -0.050 0.000 1.016 64 G HN 0.774 nan 8.290 nan 0.000 0.503 65 G N -1.815 106.965 108.800 -0.034 0.000 2.698 65 G HA2 0.239 4.195 3.960 -0.007 0.000 0.233 65 G HA3 0.239 4.195 3.960 -0.007 0.000 0.233 65 G C 0.136 174.999 174.900 -0.063 0.000 1.352 65 G CA 0.643 45.724 45.100 -0.032 0.000 0.879 65 G HN 1.852 nan 8.290 nan 0.000 0.567 66 T N -1.148 113.351 114.554 -0.092 0.000 2.886 66 T HA 0.589 4.935 4.350 -0.007 0.000 0.292 66 T C 1.680 176.213 174.700 -0.279 0.000 1.012 66 T CA 0.182 62.187 62.100 -0.158 0.000 0.982 66 T CB 1.074 69.850 68.868 -0.152 0.000 1.018 66 T HN 1.585 nan 8.240 nan 0.000 0.451 67 I N 2.675 123.063 120.570 -0.304 0.000 2.928 67 I HA 0.201 4.366 4.170 -0.007 0.000 0.266 67 I C 1.246 176.998 176.117 -0.608 0.000 1.234 67 I CA 0.859 61.915 61.300 -0.407 0.000 1.483 67 I CB -0.233 37.633 38.000 -0.223 0.000 1.097 67 I HN 0.504 nan 8.210 nan 0.000 0.455 68 L N -0.200 120.676 121.223 -0.578 0.000 2.567 68 L HA 0.257 4.592 4.340 -0.007 0.000 0.225 68 L C -0.215 176.358 176.870 -0.495 0.000 1.119 68 L CA -0.286 54.136 54.840 -0.697 0.000 0.871 68 L CB -0.524 41.147 42.059 -0.647 0.000 1.036 68 L HN 0.148 nan 8.230 nan 0.000 0.459 69 Y N -1.274 118.915 120.300 -0.184 0.000 2.505 69 Y HA -0.266 4.280 4.550 -0.007 0.000 0.021 69 Y C 0.366 176.203 175.900 -0.106 0.000 1.700 69 Y CA 0.434 58.452 58.100 -0.136 0.000 1.420 69 Y CB -1.053 37.289 38.460 -0.197 0.000 2.065 69 Y HN 0.090 nan 8.280 nan 0.000 0.254 70 T N 0.209 114.862 114.554 0.165 0.000 2.906 70 T HA 0.950 5.295 4.350 -0.007 0.000 0.295 70 T C -1.142 173.650 174.700 0.154 0.000 1.061 70 T CA 0.053 62.206 62.100 0.087 0.000 1.000 70 T CB 1.636 70.523 68.868 0.032 0.000 1.103 70 T HN 1.620 nan 8.240 nan 0.000 0.486 71 A N 3.398 126.285 122.820 0.111 0.000 2.566 71 A HA 0.717 5.033 4.320 -0.007 0.000 0.297 71 A C -0.497 177.133 177.584 0.076 0.000 1.059 71 A CA -0.852 51.249 52.037 0.106 0.000 0.691 71 A CB 1.377 20.455 19.000 0.130 0.000 1.282 71 A HN 0.878 nan 8.150 nan 0.000 0.401 72 R N -0.216 120.325 120.500 0.069 0.000 2.643 72 R HA 0.382 4.718 4.340 -0.007 0.000 0.270 72 R C -0.668 175.681 176.300 0.082 0.000 1.061 72 R CA 0.211 56.356 56.100 0.076 0.000 1.107 72 R CB 0.949 31.288 30.300 0.065 0.000 0.999 72 R HN 0.681 nan 8.270 nan 0.000 0.460 73 C N 5.632 124.998 119.300 0.110 0.000 2.919 73 C HA 0.315 4.771 4.460 -0.007 0.000 0.337 73 C C -1.470 173.606 174.990 0.143 0.000 1.039 73 C CA -1.473 57.621 59.018 0.127 0.000 1.373 73 C CB 0.784 28.617 27.740 0.155 0.000 1.843 73 C HN 0.730 nan 8.230 nan 0.000 0.493 74 P HA 0.063 nan 4.420 nan 0.000 0.220 74 P C 1.432 178.785 177.300 0.089 0.000 1.152 74 P CA 2.107 65.259 63.100 0.087 0.000 0.812 74 P CB 0.172 31.908 31.700 0.060 0.000 0.792 75 E N -0.191 120.069 120.200 0.100 0.000 2.160 75 E HA -0.200 4.146 4.350 -0.007 0.000 0.195 75 E C 1.554 178.217 176.600 0.105 0.000 0.991 75 E CA 0.962 57.417 56.400 0.092 0.000 0.810 75 E CB -1.703 28.056 29.700 0.100 0.000 0.742 75 E HN 0.275 nan 8.360 nan 0.000 0.466 76 F N 0.709 120.639 119.950 -0.032 0.000 2.816 76 F HA 0.244 4.767 4.527 -0.008 0.000 0.302 76 F C 2.567 178.304 175.800 -0.106 0.000 1.178 76 F CA 1.344 59.285 58.000 -0.099 0.000 1.421 76 F CB -0.095 38.808 39.000 -0.162 0.000 1.114 76 F HN 0.300 nan 8.300 nan 0.000 0.573 77 K N -0.253 120.140 120.400 -0.011 0.000 2.379 77 K HA 0.180 4.495 4.320 -0.007 0.000 0.194 77 K C 0.968 177.525 176.600 -0.072 0.000 1.031 77 K CA 0.911 57.178 56.287 -0.034 0.000 1.037 77 K CB -1.031 31.479 32.500 0.017 0.000 0.824 77 K HN 0.300 nan 8.250 nan 0.000 0.516 78 T N -3.612 110.886 114.554 -0.092 0.000 2.929 78 T HA 0.505 4.850 4.350 -0.007 0.000 0.284 78 T C 1.274 175.885 174.700 -0.148 0.000 1.014 78 T CA 0.523 62.571 62.100 -0.086 0.000 1.051 78 T CB 1.693 70.531 68.868 -0.050 0.000 1.028 78 T HN 0.387 nan 8.240 nan 0.000 0.485 79 E N 0.938 121.080 120.200 -0.097 0.000 2.110 79 E HA -0.007 4.339 4.350 -0.007 0.000 0.193 79 E C 2.247 178.789 176.600 -0.097 0.000 0.988 79 E CA 1.963 58.315 56.400 -0.081 0.000 0.804 79 E CB -1.604 28.087 29.700 -0.016 0.000 0.745 79 E HN 1.019 nan 8.360 nan 0.000 0.458 80 E N 0.420 120.576 120.200 -0.073 0.000 2.107 80 E HA 0.126 4.471 4.350 -0.007 0.000 0.191 80 E C 2.625 179.179 176.600 -0.076 0.000 0.982 80 E CA 1.215 57.581 56.400 -0.056 0.000 0.809 80 E CB -1.314 28.371 29.700 -0.026 0.000 0.756 80 E HN 0.629 nan 8.360 nan 0.000 0.459 81 G N 0.604 109.346 108.800 -0.097 0.000 2.545 81 G HA2 -0.385 3.570 3.960 -0.007 0.000 0.217 81 G HA3 -0.385 3.570 3.960 -0.007 0.000 0.217 81 G C 1.876 176.645 174.900 -0.219 0.000 1.218 81 G CA 1.204 46.258 45.100 -0.076 0.000 0.787 81 G HN 0.578 nan 8.290 nan 0.000 0.571 82 Q N 0.363 119.798 119.800 -0.608 0.000 2.096 82 Q HA -0.170 4.166 4.340 -0.007 0.000 0.208 82 Q C 3.027 178.789 176.000 -0.397 0.000 0.993 82 Q CA 2.510 57.845 55.803 -0.780 0.000 0.862 82 Q CB -0.381 27.891 28.738 -0.776 0.000 0.915 82 Q HN 0.570 nan 8.270 nan 0.000 0.416 83 K N 1.692 121.952 120.400 -0.234 0.000 2.057 83 K HA -0.159 4.156 4.320 -0.007 0.000 0.206 83 K C 1.758 178.321 176.600 -0.063 0.000 1.050 83 K CA 1.594 57.813 56.287 -0.114 0.000 0.935 83 K CB -0.533 31.945 32.500 -0.038 0.000 0.715 83 K HN 0.210 nan 8.250 nan 0.000 0.439 84 K N -0.371 120.010 120.400 -0.032 0.000 2.063 84 K HA -0.090 4.225 4.320 -0.007 0.000 0.208 84 K C 2.549 179.173 176.600 0.040 0.000 1.048 84 K CA 1.193 57.489 56.287 0.015 0.000 0.928 84 K CB -0.556 31.967 32.500 0.040 0.000 0.713 84 K HN 0.443 nan 8.250 nan 0.000 0.442 85 G N 2.225 111.078 108.800 0.089 0.000 2.553 85 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.218 85 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.218 85 G C 1.557 176.431 174.900 -0.042 0.000 1.195 85 G CA 1.347 46.528 45.100 0.134 0.000 0.779 85 G HN 0.184 nan 8.290 nan 0.000 0.577 86 I N 0.419 120.910 120.570 -0.130 0.000 2.208 86 I HA -0.155 4.011 4.170 -0.007 0.000 0.245 86 I C 2.655 178.733 176.117 -0.065 0.000 1.097 86 I CA 1.415 62.604 61.300 -0.185 0.000 1.363 86 I CB -0.328 37.590 38.000 -0.138 0.000 1.051 86 I HN 0.270 nan 8.210 nan 0.000 0.413 87 E N 0.485 120.674 120.200 -0.018 0.000 2.049 87 E HA -0.282 4.064 4.350 -0.007 0.000 0.198 87 E C 2.308 178.925 176.600 0.029 0.000 1.007 87 E CA 1.410 57.818 56.400 0.013 0.000 0.809 87 E CB 0.042 29.751 29.700 0.015 0.000 0.749 87 E HN 0.445 nan 8.360 nan 0.000 0.450 88 Q N 0.163 119.990 119.800 0.046 0.000 2.050 88 Q HA -0.168 4.168 4.340 -0.007 0.000 0.202 88 Q C 2.494 178.584 176.000 0.150 0.000 0.980 88 Q CA 1.033 56.905 55.803 0.115 0.000 0.840 88 Q CB -0.442 28.374 28.738 0.131 0.000 0.898 88 Q HN 0.389 nan 8.270 nan 0.000 0.424 89 L N 0.798 122.039 121.223 0.030 0.000 1.989 89 L HA -0.272 4.064 4.340 -0.007 0.000 0.211 89 L C 2.943 179.883 176.870 0.116 0.000 1.071 89 L CA 2.347 57.199 54.840 0.020 0.000 0.749 89 L CB -0.985 40.904 42.059 -0.283 0.000 0.890 89 L HN 0.241 nan 8.230 nan 0.000 0.431 90 K N 0.200 120.666 120.400 0.110 0.000 2.032 90 K HA -0.236 4.080 4.320 -0.007 0.000 0.209 90 K C 2.279 178.905 176.600 0.044 0.000 1.048 90 K CA 2.031 58.382 56.287 0.106 0.000 0.927 90 K CB -1.169 31.387 32.500 0.094 0.000 0.712 90 K HN 0.120 nan 8.250 nan 0.000 0.441 91 K N -0.341 120.064 120.400 0.008 0.000 2.113 91 K HA -0.189 4.127 4.320 -0.007 0.000 0.208 91 K C 2.170 178.646 176.600 -0.206 0.000 1.047 91 K CA 2.131 58.363 56.287 -0.093 0.000 0.928 91 K CB -0.674 31.749 32.500 -0.128 0.000 0.716 91 K HN 0.897 nan 8.250 nan 0.000 0.446 92 H N -2.323 116.724 119.070 -0.039 0.000 2.551 92 H HA 0.271 4.823 4.556 -0.007 0.000 0.266 92 H C 1.329 176.540 175.328 -0.195 0.000 0.964 92 H CA 0.694 56.673 56.048 -0.117 0.000 1.180 92 H CB 0.642 30.299 29.762 -0.174 0.000 1.408 92 H HN 0.529 nan 8.280 nan 0.000 0.563 93 G N 0.773 109.566 108.800 -0.012 0.000 2.171 93 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.238 93 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.238 93 G C -0.055 174.829 174.900 -0.026 0.000 1.039 93 G CA -0.094 44.994 45.100 -0.019 0.000 0.759 93 G HN 0.287 nan 8.290 nan 0.000 0.501 94 I N 0.152 120.741 120.570 0.031 0.000 2.441 94 I HA 0.282 4.448 4.170 -0.007 0.000 0.287 94 I C 1.387 177.620 176.117 0.194 0.000 1.049 94 I CA -0.124 61.224 61.300 0.080 0.000 1.381 94 I CB 1.111 39.170 38.000 0.099 0.000 1.409 94 I HN 0.274 nan 8.210 nan 0.000 0.523 95 E N 3.392 123.622 120.200 0.049 0.000 2.244 95 E HA 0.202 4.548 4.350 -0.007 0.000 0.196 95 E C 0.682 177.071 176.600 -0.352 0.000 0.939 95 E CA -0.094 56.214 56.400 -0.153 0.000 0.884 95 E CB 0.539 30.168 29.700 -0.119 0.000 0.850 95 E HN 0.774 nan 8.360 nan 0.000 0.481 96 G N 0.442 109.197 108.800 -0.074 0.000 2.642 96 G HA2 0.590 4.545 3.960 -0.007 0.000 0.293 96 G HA3 0.590 4.545 3.960 -0.007 0.000 0.293 96 G C -1.920 173.102 174.900 0.204 0.000 1.341 96 G CA -0.540 44.547 45.100 -0.023 0.000 0.916 96 G HN -0.027 nan 8.290 nan 0.000 0.474 97 L N 0.684 122.043 121.223 0.227 0.000 2.438 97 L HA 0.633 4.969 4.340 -0.007 0.000 0.270 97 L C -0.676 176.261 176.870 0.113 0.000 0.972 97 L CA -0.664 54.293 54.840 0.195 0.000 0.831 97 L CB 2.278 44.496 42.059 0.265 0.000 1.273 97 L HN 0.334 nan 8.230 nan 0.000 0.405 98 V N 5.617 125.571 119.914 0.066 0.000 2.383 98 V HA 0.430 4.546 4.120 -0.007 0.000 0.275 98 V C -0.233 175.871 176.094 0.017 0.000 1.036 98 V CA -0.595 61.728 62.300 0.038 0.000 0.889 98 V CB 1.510 33.348 31.823 0.024 0.000 0.985 98 V HN 0.482 nan 8.190 nan 0.000 0.459 99 V N 7.159 127.091 119.914 0.029 0.000 2.328 99 V HA 0.446 4.562 4.120 -0.007 0.000 0.278 99 V C -0.028 176.095 176.094 0.048 0.000 1.021 99 V CA -0.291 62.018 62.300 0.015 0.000 0.838 99 V CB 1.462 33.337 31.823 0.085 0.000 0.999 99 V HN 0.669 nan 8.190 nan 0.000 0.447 100 I N 5.237 125.809 120.570 0.002 0.000 2.312 100 I HA 0.805 4.970 4.170 -0.007 0.000 0.290 100 I C 0.797 176.923 176.117 0.015 0.000 1.008 100 I CA 0.200 61.515 61.300 0.025 0.000 1.226 100 I CB 1.235 39.224 38.000 -0.017 0.000 1.371 100 I HN 0.792 nan 8.210 nan 0.000 0.468 101 G N 3.902 112.731 108.800 0.048 0.000 2.367 101 G HA2 0.412 4.368 3.960 -0.007 0.000 0.272 101 G HA3 0.412 4.368 3.960 -0.007 0.000 0.272 101 G C -0.700 174.162 174.900 -0.063 0.000 1.271 101 G CA -0.101 44.997 45.100 -0.003 0.000 0.893 101 G HN 0.728 nan 8.290 nan 0.000 0.485 102 G N -1.285 107.458 108.800 -0.096 0.000 2.641 102 G HA2 0.466 4.422 3.960 -0.007 0.000 0.239 102 G HA3 0.466 4.422 3.960 -0.007 0.000 0.239 102 G C 0.552 175.255 174.900 -0.329 0.000 1.402 102 G CA 0.845 45.814 45.100 -0.219 0.000 1.046 102 G HN 0.452 nan 8.290 nan 0.000 0.565 103 D N 0.018 120.249 120.400 -0.282 0.000 2.133 103 D HA -0.170 4.466 4.640 -0.007 0.000 0.192 103 D C 2.473 178.776 176.300 0.005 0.000 1.001 103 D CA 1.824 55.718 54.000 -0.177 0.000 0.844 103 D CB -0.514 40.228 40.800 -0.097 0.000 0.944 103 D HN 0.402 nan 8.370 nan 0.000 0.447 104 G N 0.859 109.680 108.800 0.035 0.000 2.440 104 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.218 104 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.218 104 G C 1.776 176.799 174.900 0.204 0.000 1.154 104 G CA 1.667 46.832 45.100 0.108 0.000 0.767 104 G HN 0.420 nan 8.290 nan 0.000 0.552 105 S N -0.416 115.419 115.700 0.225 0.000 2.402 105 S HA -0.110 4.355 4.470 -0.007 0.000 0.229 105 S C 2.168 177.045 174.600 0.463 0.000 1.021 105 S CA 1.183 59.611 58.200 0.379 0.000 0.974 105 S CB -0.545 62.781 63.200 0.210 0.000 0.800 105 S HN 0.326 nan 8.310 nan 0.000 0.484 106 Y N 2.737 123.122 120.300 0.142 0.000 2.181 106 Y HA -0.048 4.498 4.550 -0.007 0.000 0.288 106 Y C 2.917 178.882 175.900 0.110 0.000 1.146 106 Y CA 0.847 59.015 58.100 0.114 0.000 1.164 106 Y CB -1.009 37.495 38.460 0.073 0.000 0.982 106 Y HN 0.309 nan 8.280 nan 0.000 0.515 107 Q N -0.611 119.344 119.800 0.257 0.000 2.062 107 Q HA -0.191 4.144 4.340 -0.007 0.000 0.209 107 Q C 2.650 178.725 176.000 0.125 0.000 0.996 107 Q CA 1.746 57.642 55.803 0.155 0.000 0.859 107 Q CB -1.280 27.531 28.738 0.122 0.000 0.920 107 Q HN 0.566 nan 8.270 nan 0.000 0.415 108 G N 0.606 109.483 108.800 0.128 0.000 2.432 108 G HA2 -0.116 3.839 3.960 -0.007 0.000 0.219 108 G HA3 -0.116 3.839 3.960 -0.007 0.000 0.219 108 G C 1.587 176.574 174.900 0.145 0.000 1.135 108 G CA 1.163 46.294 45.100 0.051 0.000 0.767 108 G HN 0.462 nan 8.290 nan 0.000 0.550 109 A N 0.628 123.580 122.820 0.220 0.000 1.898 109 A HA 0.025 4.340 4.320 -0.007 0.000 0.216 109 A C 2.196 179.850 177.584 0.117 0.000 1.181 109 A CA 2.046 54.191 52.037 0.180 0.000 0.620 109 A CB -0.400 18.669 19.000 0.115 0.000 0.819 109 A HN 0.382 nan 8.150 nan 0.000 0.442 110 K N 0.054 120.510 120.400 0.093 0.000 2.009 110 K HA -0.186 4.130 4.320 -0.007 0.000 0.210 110 K C 1.977 178.632 176.600 0.091 0.000 1.049 110 K CA 1.692 58.024 56.287 0.075 0.000 0.929 110 K CB -0.153 32.387 32.500 0.066 0.000 0.714 110 K HN 0.399 nan 8.250 nan 0.000 0.440 111 K N 0.687 121.138 120.400 0.085 0.000 2.057 111 K HA -0.151 4.165 4.320 -0.007 0.000 0.207 111 K C 2.296 178.994 176.600 0.163 0.000 1.049 111 K CA 1.148 57.499 56.287 0.108 0.000 0.931 111 K CB -0.349 32.157 32.500 0.010 0.000 0.714 111 K HN 0.218 nan 8.250 nan 0.000 0.440 112 L N 1.501 122.782 121.223 0.096 0.000 2.012 112 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 112 L C 2.959 179.975 176.870 0.243 0.000 1.073 112 L CA 2.101 57.014 54.840 0.121 0.000 0.748 112 L CB -1.185 40.973 42.059 0.165 0.000 0.891 112 L HN 0.405 nan 8.230 nan 0.000 0.431 113 T N -3.306 111.370 114.554 0.203 0.000 2.746 113 T HA -0.240 4.106 4.350 -0.007 0.000 0.267 113 T C 1.532 176.319 174.700 0.145 0.000 1.039 113 T CA 1.357 63.554 62.100 0.161 0.000 1.142 113 T CB -0.485 68.442 68.868 0.098 0.000 0.866 113 T HN 0.360 nan 8.240 nan 0.000 0.444 114 E N 0.599 120.885 120.200 0.142 0.000 2.396 114 E HA -0.139 4.206 4.350 -0.007 0.000 0.200 114 E C 0.744 177.366 176.600 0.037 0.000 1.023 114 E CA 0.893 57.339 56.400 0.077 0.000 0.857 114 E CB -0.155 29.561 29.700 0.027 0.000 0.775 114 E HN 0.783 nan 8.360 nan 0.000 0.525 115 H N -1.283 117.815 119.070 0.046 0.000 2.486 115 H HA 0.290 4.842 4.556 -0.007 0.000 0.284 115 H C 0.595 175.982 175.328 0.099 0.000 1.103 115 H CA 0.188 56.269 56.048 0.055 0.000 1.089 115 H CB 0.815 30.605 29.762 0.047 0.000 1.603 115 H HN 0.138 nan 8.280 nan 0.000 0.557 116 G N 0.947 109.860 108.800 0.187 0.000 2.314 116 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.292 116 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.292 116 G C -0.425 174.563 174.900 0.147 0.000 1.059 116 G CA -0.101 45.072 45.100 0.122 0.000 0.982 116 G HN 0.403 nan 8.290 nan 0.000 0.505 117 F N 1.646 121.638 119.950 0.070 0.000 2.430 117 F HA 0.511 5.034 4.527 -0.007 0.000 0.362 117 F C -2.032 173.797 175.800 0.049 0.000 1.103 117 F CA -2.673 55.360 58.000 0.056 0.000 1.045 117 F CB 2.200 41.235 39.000 0.058 0.000 1.276 117 F HN -0.015 nan 8.300 nan 0.000 0.444 118 P HA 0.051 nan 4.420 nan 0.000 0.261 118 P C -0.825 176.522 177.300 0.078 0.000 1.203 118 P CA 0.246 63.316 63.100 -0.050 0.000 0.767 118 P CB 0.292 31.914 31.700 -0.129 0.000 0.785 119 C N 3.871 123.237 119.300 0.110 0.000 2.626 119 C HA 0.568 5.024 4.460 -0.007 0.000 0.310 119 C C -0.087 174.927 174.990 0.039 0.000 1.191 119 C CA -0.440 58.650 59.018 0.119 0.000 1.517 119 C CB 2.064 29.901 27.740 0.163 0.000 2.102 119 C HN 0.321 nan 8.230 nan 0.000 0.479 120 V N 2.210 122.137 119.914 0.023 0.000 2.588 120 V HA 0.747 4.863 4.120 -0.007 0.000 0.304 120 V C 0.503 176.570 176.094 -0.044 0.000 1.042 120 V CA -0.195 62.089 62.300 -0.027 0.000 0.877 120 V CB 1.772 33.587 31.823 -0.015 0.000 0.996 120 V HN 1.090 nan 8.190 nan 0.000 0.425 121 G N 3.043 111.751 108.800 -0.153 0.000 2.338 121 G HA2 0.571 4.527 3.960 -0.007 0.000 0.298 121 G HA3 0.571 4.527 3.960 -0.007 0.000 0.298 121 G C -0.889 174.014 174.900 0.005 0.000 1.140 121 G CA -0.324 44.662 45.100 -0.190 0.000 0.860 121 G HN 0.547 nan 8.290 nan 0.000 0.470 122 V N 4.752 124.773 119.914 0.179 0.000 2.448 122 V HA 0.398 4.514 4.120 -0.007 0.000 0.295 122 V C -2.023 174.218 176.094 0.245 0.000 1.025 122 V CA -1.747 60.656 62.300 0.173 0.000 0.859 122 V CB 2.463 34.338 31.823 0.087 0.000 0.988 122 V HN 0.686 nan 8.190 nan 0.000 0.431 123 P HA 0.216 nan 4.420 nan 0.000 0.273 123 P C 0.091 177.411 177.300 0.034 0.000 1.428 123 P CA 0.197 63.353 63.100 0.094 0.000 0.995 123 P CB 0.713 32.458 31.700 0.075 0.000 1.286 124 G N 1.767 110.571 108.800 0.007 0.000 2.547 124 G HA2 0.514 4.469 3.960 -0.007 0.000 0.327 124 G HA3 0.514 4.469 3.960 -0.007 0.000 0.327 124 G C -0.713 174.171 174.900 -0.028 0.000 1.118 124 G CA -0.324 44.774 45.100 -0.003 0.000 1.022 124 G HN 0.486 nan 8.290 nan 0.000 0.464 125 T N 1.026 115.568 114.554 -0.020 0.000 2.831 125 T HA 0.231 4.577 4.350 -0.007 0.000 0.333 125 T C 0.990 175.696 174.700 0.010 0.000 1.684 125 T CA -0.259 61.824 62.100 -0.028 0.000 1.049 125 T CB 0.878 69.707 68.868 -0.065 0.000 1.518 125 T HN 0.687 nan 8.240 nan 0.000 0.491 126 I N -0.151 120.429 120.570 0.015 0.000 3.226 126 I HA 0.334 4.499 4.170 -0.007 0.000 0.277 126 I C 1.204 177.408 176.117 0.145 0.000 1.243 126 I CA 0.605 61.947 61.300 0.070 0.000 1.459 126 I CB -0.046 37.959 38.000 0.008 0.000 1.093 126 I HN 0.351 nan 8.210 nan 0.000 0.453 127 D N 1.311 121.737 120.400 0.042 0.000 2.224 127 D HA -0.125 4.510 4.640 -0.007 0.000 0.205 127 D C 0.851 177.083 176.300 -0.114 0.000 0.965 127 D CA 0.990 54.989 54.000 -0.002 0.000 0.852 127 D CB -0.302 40.453 40.800 -0.074 0.000 0.947 127 D HN 0.417 nan 8.370 nan 0.000 0.494 128 N N 0.541 119.118 118.700 -0.204 0.000 2.882 128 N HA -0.146 4.589 4.740 -0.007 0.000 0.249 128 N C -1.369 173.879 175.510 -0.437 0.000 1.079 128 N CA 0.965 53.761 53.050 -0.424 0.000 0.800 128 N CB -1.054 36.904 38.487 -0.882 0.000 1.124 128 N HN 0.368 nan 8.380 nan 0.000 0.557 129 D N 0.328 120.479 120.400 -0.416 0.000 2.456 129 D HA 0.357 4.992 4.640 -0.007 0.000 0.287 129 D C -0.225 175.930 176.300 -0.242 0.000 1.186 129 D CA -0.174 53.517 54.000 -0.515 0.000 0.916 129 D CB -0.536 39.828 40.800 -0.728 0.000 1.029 129 D HN 0.368 nan 8.370 nan 0.000 0.498 130 I N 1.834 122.302 120.570 -0.170 0.000 2.478 130 I HA 0.274 4.439 4.170 -0.007 0.000 0.287 130 I C -2.393 173.695 176.117 -0.049 0.000 1.042 130 I CA -2.165 59.041 61.300 -0.156 0.000 1.067 130 I CB 2.851 40.704 38.000 -0.245 0.000 1.233 130 I HN -0.012 nan 8.210 nan 0.000 0.431 131 P HA 0.246 nan 4.420 nan 0.000 0.275 131 P C 0.659 177.951 177.300 -0.015 0.000 1.228 131 P CA 0.300 63.394 63.100 -0.009 0.000 0.786 131 P CB 1.170 32.862 31.700 -0.014 0.000 0.927 132 G N 0.051 108.789 108.800 -0.103 0.000 2.179 132 G HA2 -0.160 3.795 3.960 -0.007 0.000 0.220 132 G HA3 -0.160 3.795 3.960 -0.007 0.000 0.220 132 G C 0.135 175.076 174.900 0.069 0.000 0.990 132 G CA 0.264 45.267 45.100 -0.161 0.000 0.646 132 G HN 0.908 nan 8.290 nan 0.000 0.517 133 T N -0.836 113.729 114.554 0.018 0.000 2.933 133 T HA 0.551 4.896 4.350 -0.007 0.000 0.305 133 T C 0.381 175.009 174.700 -0.119 0.000 1.092 133 T CA 0.332 62.437 62.100 0.008 0.000 1.008 133 T CB 1.533 70.427 68.868 0.043 0.000 1.102 133 T HN -0.112 nan 8.240 nan 0.000 0.469 134 D N 1.815 122.083 120.400 -0.220 0.000 2.149 134 D HA 0.165 4.800 4.640 -0.007 0.000 0.201 134 D C -0.082 175.681 176.300 -0.895 0.000 0.972 134 D CA 1.348 55.020 54.000 -0.547 0.000 0.835 134 D CB 0.115 40.509 40.800 -0.677 0.000 0.966 134 D HN 0.442 nan 8.370 nan 0.000 0.476 135 F N -0.128 119.756 119.950 -0.111 0.000 2.529 135 F HA 0.306 4.828 4.527 -0.008 0.000 0.320 135 F C 0.497 176.242 175.800 -0.090 0.000 1.118 135 F CA -1.296 56.612 58.000 -0.153 0.000 0.915 135 F CB 1.557 40.523 39.000 -0.055 0.000 1.161 135 F HN -0.381 nan 8.300 nan 0.000 0.445 136 T N -0.072 114.511 114.554 0.047 0.000 2.934 136 T HA 0.693 5.038 4.350 -0.007 0.000 0.283 136 T C -0.057 174.712 174.700 0.115 0.000 1.005 136 T CA -0.760 61.368 62.100 0.046 0.000 1.041 136 T CB 1.202 70.051 68.868 -0.032 0.000 1.042 136 T HN 0.415 nan 8.240 nan 0.000 0.505 137 I N 2.292 122.909 120.570 0.079 0.000 2.505 137 I HA 0.410 4.575 4.170 -0.007 0.000 0.287 137 I C 1.487 177.643 176.117 0.066 0.000 1.104 137 I CA 0.883 62.227 61.300 0.073 0.000 1.387 137 I CB 0.122 38.150 38.000 0.047 0.000 1.404 137 I HN 1.147 nan 8.210 nan 0.000 0.528 138 G N 5.175 114.022 108.800 0.078 0.000 2.380 138 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.197 138 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.197 138 G C 0.619 175.557 174.900 0.064 0.000 1.001 138 G CA 0.097 45.225 45.100 0.048 0.000 0.668 138 G HN 0.557 nan 8.290 nan 0.000 0.483 139 F N 2.271 122.196 119.950 -0.043 0.000 2.146 139 F HA 0.144 4.667 4.527 -0.008 0.000 0.298 139 F C 1.980 177.730 175.800 -0.083 0.000 1.096 139 F CA 2.185 60.144 58.000 -0.068 0.000 1.275 139 F CB -0.062 38.896 39.000 -0.069 0.000 1.008 139 F HN 0.170 nan 8.300 nan 0.000 0.480 140 D N -0.469 119.824 120.400 -0.178 0.000 2.117 140 D HA -0.164 4.471 4.640 -0.007 0.000 0.197 140 D C 2.060 178.227 176.300 -0.222 0.000 0.987 140 D CA 2.042 55.881 54.000 -0.268 0.000 0.829 140 D CB -0.214 40.541 40.800 -0.075 0.000 0.961 140 D HN 0.315 nan 8.370 nan 0.000 0.460 141 T N -0.317 114.158 114.554 -0.132 0.000 2.708 141 T HA -0.120 4.226 4.350 -0.007 0.000 0.266 141 T C 2.009 176.636 174.700 -0.122 0.000 1.037 141 T CA 1.565 63.602 62.100 -0.105 0.000 1.146 141 T CB -0.635 68.197 68.868 -0.061 0.000 0.865 141 T HN 0.262 nan 8.240 nan 0.000 0.435 142 A N 1.339 124.079 122.820 -0.132 0.000 1.940 142 A HA -0.011 4.305 4.320 -0.007 0.000 0.219 142 A C 2.327 179.811 177.584 -0.168 0.000 1.176 142 A CA 1.198 53.159 52.037 -0.126 0.000 0.631 142 A CB -0.905 18.038 19.000 -0.094 0.000 0.814 142 A HN 0.486 nan 8.150 nan 0.000 0.446 143 L N -0.288 120.768 121.223 -0.278 0.000 2.046 143 L HA -0.223 4.112 4.340 -0.007 0.000 0.208 143 L C 2.359 179.145 176.870 -0.139 0.000 1.077 143 L CA 1.419 56.114 54.840 -0.243 0.000 0.747 143 L CB -0.748 41.091 42.059 -0.366 0.000 0.896 143 L HN 0.435 nan 8.230 nan 0.000 0.432 144 N N -0.547 118.069 118.700 -0.140 0.000 2.166 144 N HA -0.135 4.601 4.740 -0.007 0.000 0.186 144 N C 1.806 177.266 175.510 -0.083 0.000 1.019 144 N CA 1.871 54.859 53.050 -0.103 0.000 0.856 144 N CB -0.296 38.126 38.487 -0.109 0.000 0.993 144 N HN 0.338 nan 8.380 nan 0.000 0.426 145 T N 1.288 115.794 114.554 -0.080 0.000 2.746 145 T HA -0.053 4.293 4.350 -0.007 0.000 0.267 145 T C 2.224 176.890 174.700 -0.055 0.000 1.039 145 T CA 0.829 62.892 62.100 -0.062 0.000 1.142 145 T CB -0.264 68.571 68.868 -0.056 0.000 0.866 145 T HN -0.009 nan 8.240 nan 0.000 0.444 146 V N 2.299 122.179 119.914 -0.058 0.000 2.515 146 V HA -0.119 3.997 4.120 -0.007 0.000 0.250 146 V C 2.353 178.418 176.094 -0.047 0.000 1.058 146 V CA 1.571 63.845 62.300 -0.044 0.000 1.064 146 V CB -0.828 30.976 31.823 -0.033 0.000 0.675 146 V HN 0.653 nan 8.190 nan 0.000 0.461 147 I N -0.983 119.555 120.570 -0.053 0.000 3.059 147 I HA -0.001 4.164 4.170 -0.007 0.000 0.270 147 I C 2.001 178.078 176.117 -0.066 0.000 1.238 147 I CA 1.537 62.804 61.300 -0.056 0.000 1.478 147 I CB -0.540 37.431 38.000 -0.048 0.000 1.097 147 I HN 0.243 nan 8.210 nan 0.000 0.455 148 D N 2.198 122.560 120.400 -0.064 0.000 2.117 148 D HA -0.168 4.468 4.640 -0.007 0.000 0.198 148 D C 2.171 178.429 176.300 -0.070 0.000 0.982 148 D CA 1.807 55.768 54.000 -0.064 0.000 0.828 148 D CB 0.074 40.840 40.800 -0.057 0.000 0.967 148 D HN 0.397 nan 8.370 nan 0.000 0.464 149 A N 0.214 122.995 122.820 -0.066 0.000 1.898 149 A HA -0.053 4.262 4.320 -0.007 0.000 0.216 149 A C 2.527 180.049 177.584 -0.103 0.000 1.181 149 A CA 1.312 53.306 52.037 -0.072 0.000 0.620 149 A CB -0.808 18.162 19.000 -0.051 0.000 0.819 149 A HN 0.372 nan 8.150 nan 0.000 0.442 150 I N 0.019 120.529 120.570 -0.101 0.000 2.226 150 I HA -0.242 3.924 4.170 -0.007 0.000 0.245 150 I C 1.861 177.876 176.117 -0.170 0.000 1.100 150 I CA 1.463 62.684 61.300 -0.132 0.000 1.374 150 I CB -0.463 37.479 38.000 -0.097 0.000 1.057 150 I HN 0.231 nan 8.210 nan 0.000 0.413 151 D N 1.089 121.408 120.400 -0.135 0.000 2.104 151 D HA -0.180 4.455 4.640 -0.007 0.000 0.194 151 D C 2.172 178.378 176.300 -0.158 0.000 0.994 151 D CA 1.281 55.198 54.000 -0.139 0.000 0.830 151 D CB -0.219 40.521 40.800 -0.100 0.000 0.959 151 D HN 0.267 nan 8.370 nan 0.000 0.452 152 K N 0.163 120.479 120.400 -0.141 0.000 2.032 152 K HA -0.081 4.234 4.320 -0.007 0.000 0.209 152 K C 2.292 178.776 176.600 -0.192 0.000 1.048 152 K CA 0.692 56.899 56.287 -0.135 0.000 0.927 152 K CB -0.177 32.260 32.500 -0.104 0.000 0.712 152 K HN 0.146 nan 8.250 nan 0.000 0.441 153 I N 0.852 121.258 120.570 -0.273 0.000 2.264 153 I HA -0.302 3.864 4.170 -0.007 0.000 0.248 153 I C 2.147 177.963 176.117 -0.503 0.000 1.111 153 I CA 1.285 62.310 61.300 -0.457 0.000 1.382 153 I CB -0.174 37.462 38.000 -0.605 0.000 1.060 153 I HN 0.131 nan 8.210 nan 0.000 0.418 154 R N 0.381 120.567 120.500 -0.523 0.000 2.237 154 R HA -0.143 4.192 4.340 -0.007 0.000 0.219 154 R C 1.493 177.638 176.300 -0.258 0.000 1.080 154 R CA 0.928 56.601 56.100 -0.713 0.000 0.995 154 R CB -0.266 29.731 30.300 -0.505 0.000 0.875 154 R HN 0.368 nan 8.270 nan 0.000 0.462 155 D N 0.314 120.634 120.400 -0.134 0.000 2.183 155 D HA -0.078 4.557 4.640 -0.007 0.000 0.203 155 D C 0.621 176.935 176.300 0.024 0.000 0.969 155 D CA 0.999 54.977 54.000 -0.037 0.000 0.842 155 D CB -0.267 40.501 40.800 -0.054 0.000 0.957 155 D HN 0.223 nan 8.370 nan 0.000 0.484 156 T N -0.817 113.753 114.554 0.026 0.000 2.866 156 T HA 0.218 4.563 4.350 -0.007 0.000 0.293 156 T C 0.533 175.294 174.700 0.102 0.000 1.005 156 T CA -0.193 61.946 62.100 0.064 0.000 1.162 156 T CB 1.096 70.013 68.868 0.082 0.000 0.968 156 T HN 0.017 nan 8.240 nan 0.000 0.530 157 A N 3.757 126.600 122.820 0.039 0.000 2.965 157 A HA 0.486 4.802 4.320 -0.007 0.000 0.304 157 A C 0.752 178.319 177.584 -0.029 0.000 1.214 157 A CA -0.749 51.292 52.037 0.006 0.000 0.977 157 A CB 0.017 19.020 19.000 0.006 0.000 1.127 157 A HN 0.832 nan 8.150 nan 0.000 0.572 158 T N -0.390 114.132 114.554 -0.053 0.000 2.829 158 T HA 0.256 4.601 4.350 -0.007 0.000 0.282 158 T C 1.273 175.874 174.700 -0.164 0.000 0.990 158 T CA 0.158 62.180 62.100 -0.129 0.000 1.028 158 T CB 1.667 70.402 68.868 -0.222 0.000 0.951 158 T HN 0.258 nan 8.240 nan 0.000 0.460 159 S N 1.045 116.666 115.700 -0.131 0.000 2.470 159 S HA -0.070 4.395 4.470 -0.007 0.000 0.225 159 S C 1.643 176.201 174.600 -0.070 0.000 1.006 159 S CA 0.727 58.870 58.200 -0.095 0.000 0.934 159 S CB -0.229 62.950 63.200 -0.034 0.000 0.778 159 S HN 0.882 nan 8.310 nan 0.000 0.517 160 H N -0.412 118.640 119.070 -0.029 0.000 2.551 160 H HA 0.454 5.006 4.556 -0.008 0.000 0.271 160 H C 0.163 175.461 175.328 -0.050 0.000 0.984 160 H CA 0.000 56.030 56.048 -0.030 0.000 1.164 160 H CB -0.103 29.654 29.762 -0.009 0.000 1.437 160 H HN 0.278 nan 8.280 nan 0.000 0.550 161 E N 1.066 121.027 120.200 -0.398 0.000 2.751 161 E HA 0.305 4.651 4.350 -0.007 0.000 0.219 161 E C 0.124 176.597 176.600 -0.210 0.000 1.060 161 E CA -0.261 55.974 56.400 -0.275 0.000 0.893 161 E CB 0.812 30.369 29.700 -0.238 0.000 1.300 161 E HN 0.381 nan 8.360 nan 0.000 0.433 162 R N -0.087 120.270 120.500 -0.239 0.000 2.316 162 R HA 0.122 4.457 4.340 -0.007 0.000 0.201 162 R C 0.117 176.311 176.300 -0.176 0.000 0.888 162 R CA 0.382 56.393 56.100 -0.148 0.000 1.041 162 R CB 0.919 31.121 30.300 -0.163 0.000 1.115 162 R HN 0.046 nan 8.270 nan 0.000 0.559 163 T N 1.384 115.745 114.554 -0.321 0.000 2.781 163 T HA 0.345 4.691 4.350 -0.007 0.000 0.305 163 T C -1.155 173.332 174.700 -0.356 0.000 1.001 163 T CA -0.146 61.840 62.100 -0.191 0.000 0.950 163 T CB 0.367 69.232 68.868 -0.004 0.000 0.955 163 T HN -0.023 nan 8.240 nan 0.000 0.471 164 Y N 1.452 121.795 120.300 0.072 0.000 2.341 164 Y HA 0.534 5.081 4.550 -0.005 0.000 0.338 164 Y C -0.081 175.843 175.900 0.040 0.000 0.965 164 Y CA -1.192 56.941 58.100 0.055 0.000 1.108 164 Y CB 1.469 39.956 38.460 0.045 0.000 1.180 164 Y HN 0.279 nan 8.280 nan 0.000 0.458 165 V N 5.925 125.944 119.914 0.174 0.000 2.334 165 V HA 0.386 4.501 4.120 -0.007 0.000 0.281 165 V C -0.491 175.658 176.094 0.092 0.000 1.016 165 V CA -0.651 61.710 62.300 0.102 0.000 0.832 165 V CB 0.792 32.669 31.823 0.089 0.000 0.999 165 V HN 0.519 nan 8.190 nan 0.000 0.439 166 I N 4.235 124.838 120.570 0.054 0.000 2.339 166 I HA 0.382 4.548 4.170 -0.007 0.000 0.290 166 I C 0.240 176.367 176.117 0.016 0.000 0.994 166 I CA -0.102 61.220 61.300 0.037 0.000 1.191 166 I CB 1.622 39.634 38.000 0.021 0.000 1.343 166 I HN 0.626 nan 8.210 nan 0.000 0.458 167 E N 7.050 127.266 120.200 0.027 0.000 2.115 167 E HA 0.521 4.867 4.350 -0.007 0.000 0.282 167 E C -0.930 175.683 176.600 0.022 0.000 0.987 167 E CA -0.662 55.752 56.400 0.024 0.000 0.797 167 E CB 1.190 30.917 29.700 0.045 0.000 1.086 167 E HN 0.522 nan 8.360 nan 0.000 0.397 168 V N 1.383 121.305 119.914 0.014 0.000 3.093 168 V HA 0.539 4.655 4.120 -0.007 0.000 0.320 168 V C 0.300 176.402 176.094 0.013 0.000 1.093 168 V CA -1.099 61.209 62.300 0.014 0.000 1.016 168 V CB 1.556 33.388 31.823 0.016 0.000 1.096 168 V HN 0.765 nan 8.190 nan 0.000 0.452 169 M N 1.412 121.016 119.600 0.006 0.000 2.163 169 M HA 0.608 5.083 4.480 -0.007 0.000 0.305 169 M C 0.577 176.877 176.300 -0.000 0.000 1.166 169 M CA 1.160 56.456 55.300 -0.006 0.000 1.132 169 M CB 1.199 33.781 32.600 -0.030 0.000 1.413 169 M HN 1.376 nan 8.290 nan 0.000 0.478 170 G N 0.310 109.097 108.800 -0.023 0.000 2.491 170 G HA2 -0.082 3.873 3.960 -0.007 0.000 0.508 170 G HA3 -0.082 3.873 3.960 -0.007 0.000 0.508 170 G C -0.167 174.689 174.900 -0.072 0.000 1.143 170 G CA -0.387 44.696 45.100 -0.028 0.000 1.277 170 G HN 0.595 nan 8.290 nan 0.000 0.599 171 R N 0.460 120.864 120.500 -0.161 0.000 2.062 171 R HA 0.048 4.384 4.340 -0.007 0.000 0.229 171 R C 2.146 178.192 176.300 -0.422 0.000 1.128 171 R CA 2.632 58.536 56.100 -0.328 0.000 0.960 171 R CB -0.521 29.480 30.300 -0.498 0.000 0.855 171 R HN 0.865 nan 8.270 nan 0.000 0.432 172 H N -2.271 116.796 119.070 -0.005 0.000 2.885 172 H HA 0.578 5.130 4.556 -0.007 0.000 0.260 172 H C 0.199 175.525 175.328 -0.003 0.000 0.985 172 H CA 0.373 56.419 56.048 -0.003 0.000 1.210 172 H CB 0.812 30.562 29.762 -0.021 0.000 1.466 172 H HN 0.428 nan 8.280 nan 0.000 0.493 173 A N 0.486 123.341 122.820 0.058 0.000 2.355 173 A HA 0.580 4.896 4.320 -0.007 0.000 0.317 173 A C 1.118 178.732 177.584 0.050 0.000 1.094 173 A CA -0.302 51.753 52.037 0.029 0.000 0.764 173 A CB 1.021 19.910 19.000 -0.184 0.000 1.230 173 A HN 0.366 nan 8.150 nan 0.000 0.448 174 G N 0.689 109.552 108.800 0.104 0.000 3.233 174 G HA2 0.181 4.137 3.960 -0.007 0.000 0.227 174 G HA3 0.181 4.137 3.960 -0.007 0.000 0.227 174 G C 0.242 175.263 174.900 0.202 0.000 1.175 174 G CA 0.595 45.770 45.100 0.123 0.000 0.781 174 G HN 0.739 nan 8.290 nan 0.000 0.542 175 D N 0.940 121.475 120.400 0.225 0.000 2.092 175 D HA -0.131 4.505 4.640 -0.007 0.000 0.193 175 D C 2.365 178.960 176.300 0.491 0.000 0.994 175 D CA 0.832 55.039 54.000 0.345 0.000 0.828 175 D CB 0.029 40.881 40.800 0.087 0.000 0.963 175 D HN 0.359 nan 8.370 nan 0.000 0.450 176 I N 0.859 121.650 120.570 0.368 0.000 2.127 176 I HA -0.292 3.873 4.170 -0.007 0.000 0.241 176 I C 2.435 178.676 176.117 0.206 0.000 1.075 176 I CA 1.185 62.635 61.300 0.250 0.000 1.334 176 I CB -0.323 37.754 38.000 0.128 0.000 1.040 176 I HN -0.007 nan 8.210 nan 0.000 0.405 177 A N 0.597 123.521 122.820 0.173 0.000 1.877 177 A HA -0.217 4.099 4.320 -0.007 0.000 0.216 177 A C 2.262 179.963 177.584 0.196 0.000 1.186 177 A CA 1.702 53.824 52.037 0.142 0.000 0.620 177 A CB -0.854 18.205 19.000 0.098 0.000 0.822 177 A HN 0.394 nan 8.150 nan 0.000 0.443 178 L N -1.636 119.754 121.223 0.279 0.000 1.994 178 L HA -0.095 4.241 4.340 -0.007 0.000 0.208 178 L C 2.179 179.230 176.870 0.301 0.000 1.071 178 L CA 1.942 56.961 54.840 0.298 0.000 0.745 178 L CB -0.743 41.525 42.059 0.349 0.000 0.892 178 L HN 0.550 nan 8.230 nan 0.000 0.431 179 W N -0.413 120.993 121.300 0.176 0.000 2.402 179 W HA -0.054 4.601 4.660 -0.008 0.000 0.286 179 W C 2.868 179.416 176.519 0.048 0.000 1.221 179 W CA 1.339 58.767 57.345 0.139 0.000 1.257 179 W CB -0.994 28.594 29.460 0.214 0.000 1.120 179 W HN 0.079 nan 8.180 nan 0.000 0.551 180 S N -0.148 115.692 115.700 0.234 0.000 2.368 180 S HA -0.090 4.375 4.470 -0.007 0.000 0.224 180 S C 2.151 176.790 174.600 0.064 0.000 1.029 180 S CA 1.495 59.757 58.200 0.103 0.000 0.988 180 S CB -1.001 62.239 63.200 0.066 0.000 0.838 180 S HN 0.379 nan 8.310 nan 0.000 0.462 181 G N 1.656 110.499 108.800 0.072 0.000 2.421 181 G HA2 -0.182 3.773 3.960 -0.007 0.000 0.216 181 G HA3 -0.182 3.773 3.960 -0.007 0.000 0.216 181 G C 1.413 176.320 174.900 0.010 0.000 1.171 181 G CA 0.973 46.094 45.100 0.035 0.000 0.775 181 G HN 0.418 nan 8.290 nan 0.000 0.543 182 L N 1.251 122.481 121.223 0.011 0.000 2.046 182 L HA 0.159 4.494 4.340 -0.007 0.000 0.208 182 L C 3.058 179.913 176.870 -0.026 0.000 1.077 182 L CA 2.233 57.053 54.840 -0.033 0.000 0.747 182 L CB -0.570 41.438 42.059 -0.086 0.000 0.896 182 L HN 0.230 nan 8.230 nan 0.000 0.432 183 A N -0.893 121.930 122.820 0.004 0.000 1.969 183 A HA 0.002 4.318 4.320 -0.007 0.000 0.218 183 A C 2.220 179.796 177.584 -0.014 0.000 1.169 183 A CA 1.323 53.363 52.037 0.004 0.000 0.635 183 A CB -1.293 17.732 19.000 0.042 0.000 0.810 183 A HN 0.525 nan 8.150 nan 0.000 0.445 184 G N -1.799 106.993 108.800 -0.014 0.000 2.683 184 G HA2 0.348 4.303 3.960 -0.007 0.000 0.213 184 G HA3 0.348 4.303 3.960 -0.007 0.000 0.213 184 G C 1.126 176.004 174.900 -0.036 0.000 1.142 184 G CA 0.537 45.617 45.100 -0.033 0.000 0.793 184 G HN 1.644 nan 8.290 nan 0.000 0.534 185 G N -0.498 108.286 108.800 -0.026 0.000 2.212 185 G HA2 0.152 4.108 3.960 -0.007 0.000 0.255 185 G HA3 0.152 4.108 3.960 -0.007 0.000 0.255 185 G C 0.441 175.333 174.900 -0.013 0.000 1.062 185 G CA 0.223 45.309 45.100 -0.023 0.000 0.815 185 G HN 1.304 nan 8.290 nan 0.000 0.497 186 A N -0.464 122.348 122.820 -0.013 0.000 2.498 186 A HA 0.586 4.902 4.320 -0.007 0.000 0.239 186 A C 1.235 178.813 177.584 -0.010 0.000 1.068 186 A CA 1.149 53.183 52.037 -0.004 0.000 0.766 186 A CB 0.398 19.395 19.000 -0.005 0.000 1.003 186 A HN 0.806 nan 8.150 nan 0.000 0.497 187 E N 0.829 121.032 120.200 0.004 0.000 2.140 187 E HA -0.005 4.341 4.350 -0.007 0.000 0.191 187 E C -0.264 176.322 176.600 -0.024 0.000 0.973 187 E CA 1.178 57.577 56.400 -0.002 0.000 0.829 187 E CB 0.290 30.008 29.700 0.030 0.000 0.781 187 E HN 0.618 nan 8.360 nan 0.000 0.466 188 T N 0.903 115.443 114.554 -0.024 0.000 2.928 188 T HA 0.471 4.816 4.350 -0.007 0.000 0.296 188 T C -0.679 173.989 174.700 -0.052 0.000 1.000 188 T CA -0.553 61.522 62.100 -0.042 0.000 0.989 188 T CB 1.369 70.218 68.868 -0.032 0.000 1.005 188 T HN 0.051 nan 8.240 nan 0.000 0.442 189 I N 4.022 124.573 120.570 -0.031 0.000 2.389 189 I HA 0.447 4.612 4.170 -0.007 0.000 0.288 189 I C -0.749 175.407 176.117 0.065 0.000 0.999 189 I CA -0.865 60.450 61.300 0.025 0.000 1.129 189 I CB 1.583 39.647 38.000 0.107 0.000 1.288 189 I HN 0.351 nan 8.210 nan 0.000 0.444 190 L N 7.925 129.107 121.223 -0.069 0.000 2.295 190 L HA 0.607 4.942 4.340 -0.007 0.000 0.281 190 L C -0.319 176.520 176.870 -0.052 0.000 1.018 190 L CA -0.466 54.284 54.840 -0.150 0.000 0.841 190 L CB 0.681 42.428 42.059 -0.520 0.000 1.218 190 L HN 0.543 nan 8.230 nan 0.000 0.424 191 I N -0.066 120.519 120.570 0.026 0.000 2.846 191 I HA 0.574 4.740 4.170 -0.007 0.000 0.307 191 I C -1.904 174.230 176.117 0.029 0.000 1.053 191 I CA -2.286 59.030 61.300 0.026 0.000 1.050 191 I CB 1.771 39.787 38.000 0.027 0.000 1.239 191 I HN 0.126 nan 8.210 nan 0.000 0.439 192 P HA -0.120 nan 4.420 nan 0.000 0.219 192 P C 0.768 178.088 177.300 0.033 0.000 1.146 192 P CA 1.378 64.513 63.100 0.058 0.000 0.808 192 P CB 0.100 31.840 31.700 0.067 0.000 0.779 193 E N -0.819 119.373 120.200 -0.014 0.000 2.481 193 E HA 0.241 4.586 4.350 -0.007 0.000 0.195 193 E C 0.777 177.300 176.600 -0.128 0.000 1.047 193 E CA 0.193 56.560 56.400 -0.056 0.000 0.867 193 E CB -0.124 29.537 29.700 -0.065 0.000 0.858 193 E HN 0.220 nan 8.360 nan 0.000 0.513 194 A N 0.380 123.106 122.820 -0.157 0.000 2.454 194 A HA 0.508 4.824 4.320 -0.007 0.000 0.302 194 A C -1.263 176.333 177.584 0.019 0.000 1.079 194 A CA -0.897 51.038 52.037 -0.170 0.000 0.731 194 A CB 1.286 19.954 19.000 -0.554 0.000 1.299 194 A HN -0.115 nan 8.150 nan 0.000 0.413 195 D N 1.105 121.538 120.400 0.056 0.000 2.177 195 D HA 0.502 5.138 4.640 -0.007 0.000 0.247 195 D C -0.841 175.557 176.300 0.164 0.000 1.063 195 D CA 0.569 54.613 54.000 0.073 0.000 0.867 195 D CB 1.224 42.029 40.800 0.008 0.000 1.168 195 D HN 0.491 nan 8.370 nan 0.000 0.445 196 Y N -0.851 119.501 120.300 0.088 0.000 2.528 196 Y HA 0.632 5.176 4.550 -0.009 0.000 0.335 196 Y C -0.683 175.271 175.900 0.091 0.000 1.093 196 Y CA -1.212 56.951 58.100 0.105 0.000 1.134 196 Y CB 1.274 39.799 38.460 0.108 0.000 1.253 196 Y HN 0.013 nan 8.280 nan 0.000 0.478 197 D N 2.546 123.038 120.400 0.153 0.000 2.492 197 D HA 0.196 4.832 4.640 -0.007 0.000 0.248 197 D C 0.186 176.616 176.300 0.217 0.000 1.101 197 D CA -0.625 53.408 54.000 0.057 0.000 0.840 197 D CB 2.057 42.885 40.800 0.048 0.000 1.209 197 D HN 0.832 nan 8.370 nan 0.000 0.524 198 M N 3.282 123.015 119.600 0.223 0.000 2.296 198 M HA -0.068 4.407 4.480 -0.007 0.000 0.265 198 M C 1.198 177.588 176.300 0.150 0.000 1.064 198 M CA 1.203 56.665 55.300 0.270 0.000 1.109 198 M CB 0.035 32.803 32.600 0.280 0.000 1.396 198 M HN 0.337 nan 8.290 nan 0.000 0.430 199 N N 0.171 118.927 118.700 0.093 0.000 2.120 199 N HA -0.189 4.547 4.740 -0.007 0.000 0.188 199 N C 1.364 176.914 175.510 0.066 0.000 1.024 199 N CA 1.827 54.914 53.050 0.060 0.000 0.852 199 N CB -0.580 37.930 38.487 0.038 0.000 1.003 199 N HN 0.516 nan 8.380 nan 0.000 0.424 200 D N 0.823 121.272 120.400 0.081 0.000 2.144 200 D HA -0.070 4.566 4.640 -0.007 0.000 0.200 200 D C 1.900 178.253 176.300 0.087 0.000 0.978 200 D CA 0.512 54.560 54.000 0.079 0.000 0.833 200 D CB 0.164 41.015 40.800 0.084 0.000 0.961 200 D HN -0.076 nan 8.370 nan 0.000 0.470 201 V N 0.797 120.781 119.914 0.117 0.000 2.287 201 V HA -0.231 3.885 4.120 -0.007 0.000 0.248 201 V C 2.401 178.546 176.094 0.084 0.000 1.053 201 V CA 1.129 63.491 62.300 0.103 0.000 1.027 201 V CB -0.467 31.433 31.823 0.129 0.000 0.646 201 V HN 0.306 nan 8.190 nan 0.000 0.447 202 I N 0.860 121.475 120.570 0.075 0.000 2.179 202 I HA -0.190 3.976 4.170 -0.007 0.000 0.242 202 I C 2.740 178.880 176.117 0.038 0.000 1.088 202 I CA 1.886 63.210 61.300 0.039 0.000 1.357 202 I CB -1.904 36.101 38.000 0.009 0.000 1.051 202 I HN 0.293 nan 8.210 nan 0.000 0.409 203 A N 0.779 123.624 122.820 0.042 0.000 1.908 203 A HA -0.250 4.066 4.320 -0.007 0.000 0.218 203 A C 2.573 180.192 177.584 0.059 0.000 1.181 203 A CA 2.060 54.123 52.037 0.043 0.000 0.627 203 A CB -0.699 18.323 19.000 0.038 0.000 0.818 203 A HN 0.438 nan 8.150 nan 0.000 0.445 204 R N -0.635 119.903 120.500 0.062 0.000 2.119 204 R HA 0.090 4.426 4.340 -0.007 0.000 0.222 204 R C 2.032 178.386 176.300 0.089 0.000 1.088 204 R CA 0.977 57.115 56.100 0.064 0.000 0.984 204 R CB -0.362 29.966 30.300 0.048 0.000 0.884 204 R HN 0.504 nan 8.270 nan 0.000 0.447 205 L N 1.075 122.364 121.223 0.109 0.000 1.989 205 L HA -0.229 4.106 4.340 -0.007 0.000 0.211 205 L C 2.043 179.061 176.870 0.248 0.000 1.071 205 L CA 1.861 56.804 54.840 0.172 0.000 0.749 205 L CB -0.170 41.993 42.059 0.173 0.000 0.890 205 L HN 0.243 nan 8.230 nan 0.000 0.431 206 K N -0.917 119.608 120.400 0.208 0.000 2.097 206 K HA -0.208 4.108 4.320 -0.007 0.000 0.205 206 K C 2.147 178.867 176.600 0.201 0.000 1.050 206 K CA 1.064 57.495 56.287 0.241 0.000 0.938 206 K CB -0.198 32.371 32.500 0.115 0.000 0.718 206 K HN 0.206 nan 8.250 nan 0.000 0.442 207 R N 0.736 121.314 120.500 0.130 0.000 2.115 207 R HA -0.181 4.155 4.340 -0.007 0.000 0.239 207 R C 2.440 178.796 176.300 0.093 0.000 1.133 207 R CA 2.046 58.203 56.100 0.095 0.000 0.935 207 R CB -0.725 29.615 30.300 0.066 0.000 0.853 207 R HN 0.363 nan 8.270 nan 0.000 0.433 208 G N -1.011 107.846 108.800 0.095 0.000 2.459 208 G HA2 -0.361 3.594 3.960 -0.007 0.000 0.217 208 G HA3 -0.361 3.594 3.960 -0.007 0.000 0.217 208 G C 1.210 176.142 174.900 0.054 0.000 1.183 208 G CA 1.400 46.539 45.100 0.064 0.000 0.776 208 G HN 0.537 nan 8.290 nan 0.000 0.552 209 H N 0.644 119.724 119.070 0.016 0.000 2.265 209 H HA -0.120 4.433 4.556 -0.005 0.000 0.293 209 H C 2.662 177.984 175.328 -0.010 0.000 1.089 209 H CA 2.344 58.366 56.048 -0.044 0.000 1.244 209 H CB -0.025 29.708 29.762 -0.048 0.000 1.355 209 H HN 0.293 nan 8.280 nan 0.000 0.485 210 E N 0.190 120.491 120.200 0.167 0.000 2.065 210 E HA -0.243 4.103 4.350 -0.007 0.000 0.201 210 E C 2.420 179.019 176.600 -0.001 0.000 1.016 210 E CA 1.653 58.107 56.400 0.091 0.000 0.818 210 E CB -0.329 29.433 29.700 0.105 0.000 0.749 210 E HN 0.479 nan 8.360 nan 0.000 0.453 211 R N -0.904 119.593 120.500 -0.006 0.000 2.120 211 R HA -0.113 4.223 4.340 -0.007 0.000 0.234 211 R C 0.842 177.104 176.300 -0.064 0.000 1.123 211 R CA 1.628 57.713 56.100 -0.025 0.000 0.975 211 R CB 0.016 30.312 30.300 -0.008 0.000 0.866 211 R HN 0.338 nan 8.270 nan 0.000 0.446 212 G N 0.547 109.279 108.800 -0.115 0.000 2.198 212 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.156 212 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.156 212 G C -0.531 174.285 174.900 -0.140 0.000 1.012 212 G CA -0.281 44.730 45.100 -0.149 0.000 0.692 212 G HN 0.245 nan 8.290 nan 0.000 0.492 213 K N 0.975 121.309 120.400 -0.110 0.000 2.504 213 K HA 0.315 4.630 4.320 -0.007 0.000 0.278 213 K C 1.922 178.439 176.600 -0.137 0.000 1.025 213 K CA 0.881 57.121 56.287 -0.078 0.000 1.093 213 K CB 0.621 33.103 32.500 -0.030 0.000 0.873 213 K HN 0.472 nan 8.250 nan 0.000 0.483 214 K N 3.647 123.966 120.400 -0.134 0.000 2.002 214 K HA -0.119 4.197 4.320 -0.007 0.000 0.209 214 K C 0.525 176.794 176.600 -0.552 0.000 1.048 214 K CA 1.699 57.798 56.287 -0.313 0.000 0.930 214 K CB -0.596 31.746 32.500 -0.263 0.000 0.714 214 K HN 0.772 nan 8.250 nan 0.000 0.438 215 H N -1.840 117.240 119.070 0.016 0.000 2.670 215 H HA 0.623 5.174 4.556 -0.008 0.000 0.361 215 H C -1.056 174.314 175.328 0.069 0.000 1.169 215 H CA -0.632 55.462 56.048 0.077 0.000 1.198 215 H CB 2.353 32.166 29.762 0.085 0.000 1.700 215 H HN 0.167 nan 8.280 nan 0.000 0.542 216 S N 1.665 117.502 115.700 0.228 0.000 2.664 216 S HA 0.379 4.844 4.470 -0.007 0.000 0.262 216 S C -0.633 174.087 174.600 0.200 0.000 1.229 216 S CA -0.571 57.728 58.200 0.164 0.000 1.151 216 S CB -0.050 63.223 63.200 0.122 0.000 1.054 216 S HN 0.363 nan 8.310 nan 0.000 0.483 217 I N 3.341 124.009 120.570 0.163 0.000 2.336 217 I HA 0.472 4.638 4.170 -0.007 0.000 0.292 217 I C -0.746 175.414 176.117 0.071 0.000 0.991 217 I CA -0.561 60.821 61.300 0.137 0.000 1.227 217 I CB 1.123 39.172 38.000 0.081 0.000 1.366 217 I HN 0.412 nan 8.210 nan 0.000 0.466 218 I N 7.193 127.796 120.570 0.055 0.000 2.433 218 I HA 0.383 4.549 4.170 -0.007 0.000 0.292 218 I C -0.506 175.593 176.117 -0.030 0.000 1.001 218 I CA -0.352 60.943 61.300 -0.008 0.000 1.119 218 I CB 1.523 39.503 38.000 -0.035 0.000 1.289 218 I HN 0.271 nan 8.210 nan 0.000 0.438 219 I N 6.871 127.408 120.570 -0.056 0.000 2.377 219 I HA 0.453 4.618 4.170 -0.007 0.000 0.293 219 I C -0.338 175.708 176.117 -0.118 0.000 0.987 219 I CA -0.756 60.514 61.300 -0.051 0.000 1.185 219 I CB 1.633 39.627 38.000 -0.009 0.000 1.341 219 I HN 0.115 nan 8.210 nan 0.000 0.455 220 V N 5.287 125.128 119.914 -0.121 0.000 2.444 220 V HA 0.625 4.741 4.120 -0.007 0.000 0.294 220 V C 0.470 176.524 176.094 -0.067 0.000 1.022 220 V CA -0.927 61.265 62.300 -0.180 0.000 0.850 220 V CB 1.587 33.272 31.823 -0.231 0.000 0.992 220 V HN 0.867 nan 8.190 nan 0.000 0.426 221 A N 3.099 125.889 122.820 -0.050 0.000 2.407 221 A HA 0.369 4.684 4.320 -0.007 0.000 0.248 221 A C 1.314 178.900 177.584 0.004 0.000 1.082 221 A CA 0.233 52.268 52.037 -0.003 0.000 0.785 221 A CB 0.262 19.271 19.000 0.015 0.000 1.020 221 A HN 1.070 nan 8.150 nan 0.000 0.489 222 E N 2.548 122.753 120.200 0.009 0.000 2.110 222 E HA -0.151 4.195 4.350 -0.007 0.000 0.193 222 E C 1.500 178.108 176.600 0.014 0.000 0.988 222 E CA 1.381 57.792 56.400 0.018 0.000 0.804 222 E CB -0.495 29.212 29.700 0.012 0.000 0.745 222 E HN 0.745 nan 8.360 nan 0.000 0.458 223 G N 1.047 109.839 108.800 -0.013 0.000 2.479 223 G HA2 -0.203 3.752 3.960 -0.007 0.000 0.220 223 G HA3 -0.203 3.752 3.960 -0.007 0.000 0.220 223 G C 1.599 176.527 174.900 0.047 0.000 1.115 223 G CA 0.972 46.062 45.100 -0.016 0.000 0.757 223 G HN 0.248 nan 8.290 nan 0.000 0.560 224 V N -0.074 119.887 119.914 0.079 0.000 2.407 224 V HA 0.424 4.540 4.120 -0.007 0.000 0.245 224 V C 1.488 177.712 176.094 0.216 0.000 1.041 224 V CA 1.401 63.790 62.300 0.149 0.000 1.040 224 V CB -0.575 31.314 31.823 0.110 0.000 0.671 224 V HN 0.701 nan 8.190 nan 0.000 0.455 225 G N -1.135 107.786 108.800 0.201 0.000 2.317 225 G HA2 0.331 4.287 3.960 -0.007 0.000 0.293 225 G HA3 0.331 4.287 3.960 -0.007 0.000 0.293 225 G C -1.074 173.956 174.900 0.216 0.000 1.287 225 G CA 0.193 45.433 45.100 0.234 0.000 0.850 225 G HN 0.104 nan 8.290 nan 0.000 0.515 226 S N -1.058 114.753 115.700 0.186 0.000 2.601 226 S HA 0.532 4.997 4.470 -0.007 0.000 0.271 226 S C 1.667 176.415 174.600 0.248 0.000 1.305 226 S CA 0.802 59.094 58.200 0.153 0.000 1.022 226 S CB 1.002 64.251 63.200 0.082 0.000 0.940 226 S HN 1.686 nan 8.310 nan 0.000 0.525 227 G N 2.339 111.240 108.800 0.169 0.000 2.408 227 G HA2 -0.076 3.880 3.960 -0.007 0.000 0.215 227 G HA3 -0.076 3.880 3.960 -0.007 0.000 0.215 227 G C 1.291 176.286 174.900 0.159 0.000 1.156 227 G CA 0.790 45.991 45.100 0.168 0.000 0.793 227 G HN 0.613 nan 8.290 nan 0.000 0.535 228 V N 1.883 121.861 119.914 0.108 0.000 2.255 228 V HA -0.190 3.926 4.120 -0.007 0.000 0.247 228 V C 2.607 178.738 176.094 0.062 0.000 1.051 228 V CA 2.247 64.592 62.300 0.076 0.000 1.018 228 V CB -0.478 31.376 31.823 0.051 0.000 0.641 228 V HN 0.287 nan 8.190 nan 0.000 0.445 229 D N -0.259 120.162 120.400 0.036 0.000 2.104 229 D HA -0.175 4.461 4.640 -0.007 0.000 0.194 229 D C 2.019 178.275 176.300 -0.072 0.000 0.994 229 D CA 1.382 55.356 54.000 -0.043 0.000 0.830 229 D CB -0.484 40.251 40.800 -0.109 0.000 0.959 229 D HN 0.400 nan 8.370 nan 0.000 0.452 230 F N 1.597 121.556 119.950 0.015 0.000 2.091 230 F HA -0.111 4.414 4.527 -0.004 0.000 0.299 230 F C 2.621 178.429 175.800 0.013 0.000 1.103 230 F CA 1.603 59.609 58.000 0.009 0.000 1.228 230 F CB -0.929 38.064 39.000 -0.011 0.000 0.984 230 F HN 0.018 nan 8.300 nan 0.000 0.477 231 G N -0.434 108.486 108.800 0.200 0.000 2.491 231 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.218 231 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.218 231 G C 1.951 176.894 174.900 0.072 0.000 1.180 231 G CA 1.380 46.550 45.100 0.117 0.000 0.774 231 G HN 0.211 nan 8.290 nan 0.000 0.562 232 R N 0.246 120.772 120.500 0.044 0.000 2.097 232 R HA -0.142 4.194 4.340 -0.007 0.000 0.236 232 R C 2.889 179.194 176.300 0.009 0.000 1.135 232 R CA 2.095 58.205 56.100 0.016 0.000 0.934 232 R CB -1.477 28.820 30.300 -0.004 0.000 0.846 232 R HN 0.781 nan 8.270 nan 0.000 0.431 233 Q N -0.147 119.653 119.800 -0.001 0.000 2.135 233 Q HA -0.070 4.265 4.340 -0.007 0.000 0.204 233 Q C 2.363 178.377 176.000 0.024 0.000 0.981 233 Q CA 1.912 57.715 55.803 -0.001 0.000 0.856 233 Q CB -0.461 28.267 28.738 -0.017 0.000 0.902 233 Q HN 0.461 nan 8.270 nan 0.000 0.425 234 I N 0.586 121.192 120.570 0.061 0.000 2.179 234 I HA -0.317 3.849 4.170 -0.007 0.000 0.242 234 I C 2.704 178.822 176.117 0.002 0.000 1.088 234 I CA 1.530 62.863 61.300 0.054 0.000 1.357 234 I CB -0.242 37.819 38.000 0.101 0.000 1.051 234 I HN 0.301 nan 8.210 nan 0.000 0.409 235 Q N 1.161 120.971 119.800 0.016 0.000 2.079 235 Q HA -0.220 4.116 4.340 -0.007 0.000 0.200 235 Q C 2.225 178.207 176.000 -0.030 0.000 0.974 235 Q CA 2.380 58.185 55.803 0.004 0.000 0.840 235 Q CB -0.110 28.644 28.738 0.026 0.000 0.898 235 Q HN 0.511 nan 8.270 nan 0.000 0.430 236 E N 0.551 120.737 120.200 -0.024 0.000 2.023 236 E HA -0.168 4.177 4.350 -0.007 0.000 0.196 236 E C 1.973 178.538 176.600 -0.058 0.000 1.003 236 E CA 1.666 58.045 56.400 -0.034 0.000 0.809 236 E CB -1.333 28.353 29.700 -0.025 0.000 0.755 236 E HN 0.665 nan 8.360 nan 0.000 0.449 237 A N 0.556 123.339 122.820 -0.062 0.000 1.933 237 A HA -0.055 4.260 4.320 -0.007 0.000 0.218 237 A C 2.687 180.172 177.584 -0.164 0.000 1.175 237 A CA 3.081 55.066 52.037 -0.086 0.000 0.628 237 A CB -0.599 18.366 19.000 -0.059 0.000 0.814 237 A HN 0.732 nan 8.150 nan 0.000 0.444 238 T N -6.015 108.390 114.554 -0.249 0.000 3.034 238 T HA 0.422 4.767 4.350 -0.007 0.000 0.248 238 T C 1.539 175.939 174.700 -0.500 0.000 1.040 238 T CA 1.180 62.972 62.100 -0.514 0.000 1.107 238 T CB 0.222 68.541 68.868 -0.915 0.000 0.932 238 T HN 1.699 nan 8.240 nan 0.000 0.474 239 G N 1.123 109.770 108.800 -0.254 0.000 2.175 239 G HA2 -0.161 3.794 3.960 -0.007 0.000 0.244 239 G HA3 -0.161 3.794 3.960 -0.007 0.000 0.244 239 G C -0.182 174.758 174.900 0.066 0.000 0.982 239 G CA -0.162 44.881 45.100 -0.094 0.000 0.641 239 G HN 0.478 nan 8.290 nan 0.000 0.527 240 F N 1.999 121.911 119.950 -0.063 0.000 2.456 240 F HA 0.464 4.989 4.527 -0.003 0.000 0.358 240 F C 1.094 176.869 175.800 -0.043 0.000 1.095 240 F CA -1.476 56.484 58.000 -0.067 0.000 1.216 240 F CB 0.578 39.524 39.000 -0.090 0.000 1.125 240 F HN 0.131 nan 8.300 nan 0.000 0.549 241 E N 1.210 121.498 120.200 0.146 0.000 2.417 241 E HA 0.116 4.461 4.350 -0.007 0.000 0.261 241 E C -0.496 176.104 176.600 -0.000 0.000 1.000 241 E CA 0.456 56.897 56.400 0.068 0.000 0.919 241 E CB 0.480 30.236 29.700 0.093 0.000 0.955 241 E HN 0.470 nan 8.360 nan 0.000 0.455 242 T N 4.979 119.530 114.554 -0.006 0.000 2.809 242 T HA 0.348 4.693 4.350 -0.007 0.000 0.284 242 T C -0.565 174.105 174.700 -0.050 0.000 0.992 242 T CA -0.905 61.168 62.100 -0.046 0.000 0.957 242 T CB 0.656 69.538 68.868 0.024 0.000 0.942 242 T HN 0.195 nan 8.240 nan 0.000 0.439 243 R N 2.454 122.881 120.500 -0.121 0.000 2.393 243 R HA 0.621 4.957 4.340 -0.007 0.000 0.310 243 R C -0.830 175.537 176.300 0.113 0.000 0.968 243 R CA -0.682 55.424 56.100 0.011 0.000 0.867 243 R CB 1.567 31.905 30.300 0.063 0.000 1.124 243 R HN 0.365 nan 8.270 nan 0.000 0.450 244 V N 2.469 122.449 119.914 0.109 0.000 2.435 244 V HA 0.385 4.501 4.120 -0.007 0.000 0.290 244 V C 0.200 176.355 176.094 0.102 0.000 1.030 244 V CA -0.444 61.921 62.300 0.108 0.000 0.881 244 V CB 1.993 33.867 31.823 0.085 0.000 0.983 244 V HN 0.693 nan 8.190 nan 0.000 0.445 245 T N 4.131 118.741 114.554 0.093 0.000 2.807 245 T HA 0.552 4.898 4.350 -0.007 0.000 0.279 245 T C -0.566 174.166 174.700 0.053 0.000 0.993 245 T CA -0.341 61.798 62.100 0.065 0.000 0.970 245 T CB 1.627 70.525 68.868 0.049 0.000 0.950 245 T HN 0.335 nan 8.240 nan 0.000 0.441 246 V N 5.460 125.401 119.914 0.046 0.000 2.304 246 V HA 0.273 4.388 4.120 -0.007 0.000 0.278 246 V C 1.050 177.167 176.094 0.039 0.000 1.018 246 V CA -0.404 61.922 62.300 0.044 0.000 0.814 246 V CB 1.020 32.871 31.823 0.047 0.000 1.021 246 V HN 0.863 nan 8.190 nan 0.000 0.440 247 L N 3.623 124.866 121.223 0.034 0.000 2.072 247 L HA 0.194 4.529 4.340 -0.007 0.000 0.205 247 L C 1.800 178.699 176.870 0.049 0.000 1.079 247 L CA 1.542 56.400 54.840 0.030 0.000 0.752 247 L CB -0.514 41.553 42.059 0.015 0.000 0.906 247 L HN 0.934 nan 8.230 nan 0.000 0.436 248 G N -0.438 108.402 108.800 0.066 0.000 2.564 248 G HA2 -0.392 3.564 3.960 -0.007 0.000 0.273 248 G HA3 -0.392 3.564 3.960 -0.007 0.000 0.273 248 G C 0.248 175.240 174.900 0.153 0.000 1.242 248 G CA 0.639 45.816 45.100 0.128 0.000 0.951 248 G HN 0.393 nan 8.290 nan 0.000 0.564 249 H N 0.042 119.114 119.070 0.003 0.000 2.568 249 H HA 0.152 4.704 4.556 -0.008 0.000 0.281 249 H C 2.590 177.917 175.328 -0.001 0.000 1.028 249 H CA 1.008 57.057 56.048 0.003 0.000 1.199 249 H CB -0.319 29.446 29.762 0.006 0.000 1.352 249 H HN 0.351 nan 8.280 nan 0.000 0.605 250 V N 0.210 120.174 119.914 0.083 0.000 2.392 250 V HA -0.322 3.794 4.120 -0.007 0.000 0.249 250 V C 2.086 178.178 176.094 -0.003 0.000 1.059 250 V CA 1.862 64.181 62.300 0.032 0.000 1.051 250 V CB -0.370 31.466 31.823 0.023 0.000 0.658 250 V HN 0.513 nan 8.190 nan 0.000 0.455 251 Q N -0.591 119.197 119.800 -0.020 0.000 2.234 251 Q HA -0.177 4.159 4.340 -0.007 0.000 0.206 251 Q C 2.337 178.298 176.000 -0.065 0.000 0.980 251 Q CA 1.192 56.968 55.803 -0.046 0.000 0.869 251 Q CB -0.169 28.539 28.738 -0.050 0.000 0.912 251 Q HN 0.535 nan 8.270 nan 0.000 0.436 252 R N -0.260 120.189 120.500 -0.085 0.000 2.275 252 R HA 0.093 4.429 4.340 -0.007 0.000 0.199 252 R C 0.786 177.061 176.300 -0.041 0.000 0.989 252 R CA 0.689 56.739 56.100 -0.084 0.000 1.016 252 R CB 0.255 30.476 30.300 -0.132 0.000 0.918 252 R HN 0.145 nan 8.270 nan 0.000 0.473 253 G N -0.886 107.899 108.800 -0.025 0.000 3.013 253 G HA2 0.573 4.529 3.960 -0.007 0.000 0.278 253 G HA3 0.573 4.529 3.960 -0.007 0.000 0.278 253 G C -0.581 174.304 174.900 -0.025 0.000 1.353 253 G CA -0.084 45.007 45.100 -0.015 0.000 1.043 253 G HN 0.291 nan 8.290 nan 0.000 0.523 254 G N -1.558 107.226 108.800 -0.027 0.000 2.587 254 G HA2 0.320 4.276 3.960 -0.007 0.000 0.686 254 G HA3 0.320 4.276 3.960 -0.007 0.000 0.686 254 G C -0.077 174.798 174.900 -0.041 0.000 1.236 254 G CA 0.088 45.167 45.100 -0.035 0.000 0.820 254 G HN 1.428 nan 8.290 nan 0.000 0.645 255 S N 1.980 117.653 115.700 -0.045 0.000 2.533 255 S HA 0.550 5.015 4.470 -0.007 0.000 0.282 255 S C -1.309 173.275 174.600 -0.027 0.000 1.304 255 S CA -0.384 57.791 58.200 -0.041 0.000 1.063 255 S CB 0.410 63.588 63.200 -0.037 0.000 0.881 255 S HN 0.647 nan 8.310 nan 0.000 0.493 256 P HA 0.139 nan 4.420 nan 0.000 0.271 256 P C 0.142 177.436 177.300 -0.011 0.000 1.216 256 P CA -0.350 62.743 63.100 -0.011 0.000 0.776 256 P CB 0.175 31.876 31.700 0.002 0.000 0.881 257 T N -0.660 113.878 114.554 -0.026 0.000 2.667 257 T HA 0.260 4.606 4.350 -0.007 0.000 0.305 257 T C 1.599 176.292 174.700 -0.013 0.000 1.022 257 T CA 0.063 62.137 62.100 -0.044 0.000 0.995 257 T CB 0.007 68.825 68.868 -0.083 0.000 1.026 257 T HN 0.391 nan 8.240 nan 0.000 0.527 258 A N 0.242 123.042 122.820 -0.033 0.000 1.902 258 A HA 0.047 4.362 4.320 -0.007 0.000 0.217 258 A C 2.080 179.758 177.584 0.157 0.000 1.181 258 A CA 1.169 53.220 52.037 0.023 0.000 0.623 258 A CB -1.107 17.881 19.000 -0.020 0.000 0.818 258 A HN 0.746 nan 8.150 nan 0.000 0.443 259 F N 0.740 120.655 119.950 -0.058 0.000 2.134 259 F HA -0.133 4.390 4.527 -0.008 0.000 0.299 259 F C 2.121 177.886 175.800 -0.059 0.000 1.097 259 F CA 1.139 59.094 58.000 -0.075 0.000 1.264 259 F CB -0.959 37.967 39.000 -0.124 0.000 1.001 259 F HN 0.270 nan 8.300 nan 0.000 0.479 260 D N -0.353 120.124 120.400 0.128 0.000 2.178 260 D HA -0.099 4.537 4.640 -0.007 0.000 0.202 260 D C 2.414 178.745 176.300 0.051 0.000 0.974 260 D CA 0.764 54.805 54.000 0.068 0.000 0.841 260 D CB -0.139 40.685 40.800 0.040 0.000 0.953 260 D HN 0.274 nan 8.370 nan 0.000 0.478 261 R N 0.230 120.760 120.500 0.050 0.000 2.090 261 R HA -0.026 4.310 4.340 -0.007 0.000 0.228 261 R C 2.413 178.731 176.300 0.030 0.000 1.110 261 R CA 0.515 56.636 56.100 0.035 0.000 0.973 261 R CB -0.223 30.096 30.300 0.032 0.000 0.869 261 R HN 0.053 nan 8.270 nan 0.000 0.440 262 V N 1.459 121.399 119.914 0.043 0.000 2.307 262 V HA -0.221 3.895 4.120 -0.007 0.000 0.245 262 V C 2.198 178.294 176.094 0.004 0.000 1.045 262 V CA 1.470 63.784 62.300 0.023 0.000 1.024 262 V CB -0.440 31.405 31.823 0.038 0.000 0.651 262 V HN 0.214 nan 8.190 nan 0.000 0.449 263 L N 0.773 122.000 121.223 0.006 0.000 2.046 263 L HA -0.100 4.235 4.340 -0.007 0.000 0.208 263 L C 2.411 179.293 176.870 0.020 0.000 1.077 263 L CA 2.364 57.207 54.840 0.006 0.000 0.747 263 L CB -0.786 41.283 42.059 0.017 0.000 0.896 263 L HN 0.231 nan 8.230 nan 0.000 0.432 264 A N -1.832 121.001 122.820 0.022 0.000 1.929 264 A HA -0.124 4.191 4.320 -0.007 0.000 0.216 264 A C 2.358 179.947 177.584 0.009 0.000 1.176 264 A CA 1.688 53.736 52.037 0.018 0.000 0.628 264 A CB -0.747 18.262 19.000 0.015 0.000 0.816 264 A HN 0.506 nan 8.150 nan 0.000 0.444 265 S N -0.132 115.570 115.700 0.003 0.000 2.355 265 S HA -0.148 4.318 4.470 -0.007 0.000 0.222 265 S C 2.097 176.693 174.600 -0.007 0.000 1.031 265 S CA 1.517 59.714 58.200 -0.006 0.000 0.993 265 S CB -0.288 62.905 63.200 -0.010 0.000 0.859 265 S HN 0.642 nan 8.310 nan 0.000 0.453 266 R N 0.351 120.848 120.500 -0.005 0.000 2.075 266 R HA 0.069 4.405 4.340 -0.007 0.000 0.232 266 R C 2.020 178.323 176.300 0.005 0.000 1.126 266 R CA 0.812 56.909 56.100 -0.004 0.000 0.963 266 R CB -0.440 29.855 30.300 -0.008 0.000 0.858 266 R HN 0.208 nan 8.270 nan 0.000 0.435 267 L N 0.058 121.289 121.223 0.013 0.000 2.056 267 L HA -0.006 4.329 4.340 -0.007 0.000 0.207 267 L C 2.377 179.260 176.870 0.021 0.000 1.078 267 L CA 1.938 56.792 54.840 0.023 0.000 0.749 267 L CB -1.177 40.905 42.059 0.038 0.000 0.901 267 L HN 0.290 nan 8.230 nan 0.000 0.433 268 G N -1.479 107.332 108.800 0.017 0.000 2.408 268 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.217 268 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.217 268 G C 1.637 176.547 174.900 0.017 0.000 1.150 268 G CA 0.758 45.867 45.100 0.015 0.000 0.776 268 G HN 0.492 nan 8.290 nan 0.000 0.542 269 A N 0.596 123.425 122.820 0.014 0.000 1.970 269 A HA 0.135 4.450 4.320 -0.007 0.000 0.216 269 A C 2.293 179.896 177.584 0.031 0.000 1.170 269 A CA 1.776 53.828 52.037 0.025 0.000 0.645 269 A CB -0.299 18.706 19.000 0.009 0.000 0.816 269 A HN 0.300 nan 8.150 nan 0.000 0.447 270 R N 0.325 120.835 120.500 0.017 0.000 2.092 270 R HA 0.002 4.338 4.340 -0.007 0.000 0.231 270 R C 2.102 178.407 176.300 0.008 0.000 1.119 270 R CA 1.734 57.840 56.100 0.010 0.000 0.970 270 R CB -0.728 29.573 30.300 0.002 0.000 0.864 270 R HN 0.374 nan 8.270 nan 0.000 0.440 271 A N -0.184 122.643 122.820 0.012 0.000 1.908 271 A HA -0.138 4.178 4.320 -0.007 0.000 0.218 271 A C 2.282 179.875 177.584 0.015 0.000 1.181 271 A CA 1.910 53.953 52.037 0.011 0.000 0.627 271 A CB -0.796 18.214 19.000 0.016 0.000 0.818 271 A HN 0.193 nan 8.150 nan 0.000 0.445 272 V N 0.054 119.986 119.914 0.030 0.000 2.295 272 V HA -0.288 3.827 4.120 -0.007 0.000 0.246 272 V C 2.402 178.511 176.094 0.025 0.000 1.049 272 V CA 2.327 64.654 62.300 0.044 0.000 1.024 272 V CB -0.968 30.905 31.823 0.084 0.000 0.648 272 V HN 0.656 nan 8.190 nan 0.000 0.447 273 E N 0.124 120.333 120.200 0.016 0.000 2.070 273 E HA -0.236 4.110 4.350 -0.007 0.000 0.197 273 E C 2.255 178.835 176.600 -0.033 0.000 1.004 273 E CA 1.512 57.897 56.400 -0.025 0.000 0.805 273 E CB -0.294 29.396 29.700 -0.017 0.000 0.744 273 E HN 0.493 nan 8.360 nan 0.000 0.451 274 L N 0.661 121.870 121.223 -0.023 0.000 1.990 274 L HA -0.258 4.077 4.340 -0.007 0.000 0.213 274 L C 2.574 179.427 176.870 -0.028 0.000 1.072 274 L CA 1.151 55.975 54.840 -0.027 0.000 0.755 274 L CB -0.534 41.510 42.059 -0.025 0.000 0.889 274 L HN 0.204 nan 8.230 nan 0.000 0.432 275 L N -0.632 120.579 121.223 -0.021 0.000 2.012 275 L HA -0.274 4.062 4.340 -0.007 0.000 0.210 275 L C 2.576 179.424 176.870 -0.037 0.000 1.073 275 L CA 1.335 56.160 54.840 -0.025 0.000 0.748 275 L CB -0.508 41.544 42.059 -0.011 0.000 0.891 275 L HN 0.279 nan 8.230 nan 0.000 0.431 276 L N -0.037 121.163 121.223 -0.039 0.000 2.079 276 L HA -0.211 4.124 4.340 -0.007 0.000 0.210 276 L C 2.284 179.118 176.870 -0.061 0.000 1.081 276 L CA 1.499 56.305 54.840 -0.056 0.000 0.752 276 L CB -0.490 41.514 42.059 -0.090 0.000 0.896 276 L HN 0.455 nan 8.230 nan 0.000 0.433 277 E N 0.372 120.537 120.200 -0.058 0.000 2.359 277 E HA 0.045 4.391 4.350 -0.007 0.000 0.187 277 E C 1.178 177.753 176.600 -0.042 0.000 1.081 277 E CA 0.486 56.856 56.400 -0.051 0.000 0.929 277 E CB -0.103 29.565 29.700 -0.052 0.000 1.086 277 E HN 0.363 nan 8.360 nan 0.000 0.462 278 G N 2.112 110.886 108.800 -0.043 0.000 2.212 278 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.267 278 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.267 278 G C -0.117 174.761 174.900 -0.037 0.000 1.002 278 G CA 0.749 45.824 45.100 -0.041 0.000 0.729 278 G HN 0.416 nan 8.290 nan 0.000 0.517 279 K N 0.774 121.153 120.400 -0.034 0.000 2.296 279 K HA 0.541 4.857 4.320 -0.007 0.000 0.257 279 K C 0.698 177.281 176.600 -0.028 0.000 1.088 279 K CA -0.029 56.240 56.287 -0.030 0.000 0.980 279 K CB 1.469 33.950 32.500 -0.031 0.000 1.430 279 K HN 0.262 nan 8.250 nan 0.000 0.441 280 G N -0.305 108.481 108.800 -0.024 0.000 2.521 280 G HA2 0.498 4.453 3.960 -0.007 0.000 0.323 280 G HA3 0.498 4.453 3.960 -0.007 0.000 0.323 280 G C 0.546 175.442 174.900 -0.006 0.000 1.211 280 G CA -0.421 44.670 45.100 -0.015 0.000 0.979 280 G HN 0.613 nan 8.290 nan 0.000 0.490 281 G N -0.620 108.182 108.800 0.004 0.000 2.160 281 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.244 281 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.244 281 G C 0.409 175.294 174.900 -0.025 0.000 1.022 281 G CA 0.452 45.552 45.100 0.000 0.000 0.741 281 G HN 0.700 nan 8.290 nan 0.000 0.508 282 R N -0.974 119.499 120.500 -0.046 0.000 2.888 282 R HA 0.790 5.126 4.340 -0.007 0.000 0.266 282 R C 0.116 176.348 176.300 -0.113 0.000 1.020 282 R CA -0.052 56.015 56.100 -0.055 0.000 0.963 282 R CB 1.281 31.557 30.300 -0.041 0.000 1.197 282 R HN 0.802 nan 8.270 nan 0.000 0.481 283 C N -1.001 118.243 119.300 -0.093 0.000 2.547 283 C HA 0.746 5.202 4.460 -0.007 0.000 0.313 283 C C 0.710 175.704 174.990 0.006 0.000 1.191 283 C CA -0.984 57.951 59.018 -0.137 0.000 1.474 283 C CB 0.682 28.233 27.740 -0.314 0.000 2.081 283 C HN 0.690 nan 8.230 nan 0.000 0.476 284 V N 1.654 121.586 119.914 0.029 0.000 3.134 284 V HA 1.059 5.175 4.120 -0.007 0.000 0.313 284 V C 0.382 176.542 176.094 0.109 0.000 1.069 284 V CA 0.717 63.045 62.300 0.046 0.000 1.048 284 V CB 0.879 32.718 31.823 0.026 0.000 1.119 284 V HN 1.928 nan 8.190 nan 0.000 0.461 285 G N 0.426 109.278 108.800 0.087 0.000 2.441 285 G HA2 0.543 4.499 3.960 -0.007 0.000 0.294 285 G HA3 0.543 4.499 3.960 -0.007 0.000 0.294 285 G C -1.904 173.043 174.900 0.078 0.000 1.393 285 G CA -0.283 44.882 45.100 0.108 0.000 0.796 285 G HN 1.309 nan 8.290 nan 0.000 0.494 286 I N 0.245 120.866 120.570 0.085 0.000 2.439 286 I HA 0.562 4.727 4.170 -0.007 0.000 0.283 286 I C -0.718 175.440 176.117 0.068 0.000 1.023 286 I CA -0.441 60.907 61.300 0.081 0.000 1.100 286 I CB 1.465 39.534 38.000 0.114 0.000 1.238 286 I HN 0.459 nan 8.210 nan 0.000 0.445 287 Q N 5.601 125.437 119.800 0.060 0.000 2.337 287 Q HA 0.432 4.768 4.340 -0.007 0.000 0.270 287 Q C -0.539 175.487 176.000 0.043 0.000 1.043 287 Q CA -0.889 54.940 55.803 0.042 0.000 0.794 287 Q CB 1.823 30.603 28.738 0.070 0.000 1.281 287 Q HN 0.739 nan 8.270 nan 0.000 0.446 288 N N 2.257 120.979 118.700 0.038 0.000 2.688 288 N HA -0.265 4.470 4.740 -0.007 0.000 0.258 288 N C -0.699 174.843 175.510 0.054 0.000 1.016 288 N CA 0.365 53.444 53.050 0.048 0.000 0.747 288 N CB -0.872 37.636 38.487 0.035 0.000 0.895 288 N HN 0.790 nan 8.380 nan 0.000 0.543 289 N N -0.161 118.583 118.700 0.074 0.000 2.707 289 N HA -0.249 4.487 4.740 -0.007 0.000 0.253 289 N C -1.239 174.291 175.510 0.033 0.000 0.998 289 N CA 1.533 54.619 53.050 0.060 0.000 0.751 289 N CB -0.354 38.163 38.487 0.050 0.000 0.920 289 N HN 0.713 nan 8.380 nan 0.000 0.539 290 Q N -0.432 119.387 119.800 0.032 0.000 2.309 290 Q HA 0.421 4.757 4.340 -0.007 0.000 0.273 290 Q C -0.646 175.362 176.000 0.013 0.000 1.040 290 Q CA -0.732 55.081 55.803 0.016 0.000 0.834 290 Q CB 1.343 30.089 28.738 0.013 0.000 1.345 290 Q HN 0.213 nan 8.270 nan 0.000 0.414 291 L N 3.555 124.779 121.223 0.002 0.000 2.477 291 L HA 0.267 4.603 4.340 -0.007 0.000 0.272 291 L C 0.155 177.008 176.870 -0.029 0.000 1.157 291 L CA -0.217 54.620 54.840 -0.004 0.000 0.889 291 L CB -0.347 41.707 42.059 -0.008 0.000 1.158 291 L HN 0.401 nan 8.230 nan 0.000 0.473 292 V N 0.387 120.273 119.914 -0.047 0.000 3.113 292 V HA 0.854 4.970 4.120 -0.007 0.000 0.316 292 V C -0.977 174.997 176.094 -0.200 0.000 1.125 292 V CA -0.914 61.302 62.300 -0.139 0.000 1.026 292 V CB 2.267 34.005 31.823 -0.143 0.000 1.080 292 V HN 0.856 nan 8.190 nan 0.000 0.444 293 D N -1.128 119.057 120.400 -0.358 0.000 2.977 293 D HA 0.547 5.183 4.640 -0.007 0.000 0.220 293 D C -1.128 174.911 176.300 -0.436 0.000 1.267 293 D CA -0.511 53.326 54.000 -0.271 0.000 0.884 293 D CB 1.428 42.149 40.800 -0.130 0.000 1.667 293 D HN 0.746 nan 8.370 nan 0.000 0.536 294 H N 0.713 119.778 119.070 -0.008 0.000 2.747 294 H HA 0.363 4.915 4.556 -0.007 0.000 0.371 294 H C -1.020 174.296 175.328 -0.019 0.000 1.161 294 H CA -0.811 55.233 56.048 -0.006 0.000 1.167 294 H CB 1.961 31.727 29.762 0.007 0.000 1.732 294 H HN 0.659 nan 8.280 nan 0.000 0.544 295 D N 0.699 121.169 120.400 0.116 0.000 2.455 295 D HA 0.011 4.646 4.640 -0.007 0.000 0.241 295 D C 1.214 177.543 176.300 0.048 0.000 1.138 295 D CA -0.075 53.956 54.000 0.052 0.000 0.877 295 D CB 0.784 41.610 40.800 0.044 0.000 1.187 295 D HN 0.412 nan 8.370 nan 0.000 0.451 296 I N 3.183 123.754 120.570 0.002 0.000 2.118 296 I HA -0.310 3.856 4.170 -0.007 0.000 0.241 296 I C 2.282 178.420 176.117 0.036 0.000 1.070 296 I CA 1.656 62.948 61.300 -0.014 0.000 1.327 296 I CB -0.251 37.710 38.000 -0.066 0.000 1.034 296 I HN 0.640 nan 8.210 nan 0.000 0.405 297 A N -0.109 122.730 122.820 0.032 0.000 1.969 297 A HA -0.260 4.056 4.320 -0.007 0.000 0.218 297 A C 2.250 179.852 177.584 0.030 0.000 1.169 297 A CA 1.929 53.986 52.037 0.034 0.000 0.635 297 A CB -0.610 18.406 19.000 0.025 0.000 0.810 297 A HN 0.562 nan 8.150 nan 0.000 0.445 298 E N 0.074 120.292 120.200 0.029 0.000 2.047 298 E HA -0.047 4.298 4.350 -0.007 0.000 0.191 298 E C 2.087 178.688 176.600 0.003 0.000 0.987 298 E CA 1.163 57.574 56.400 0.020 0.000 0.799 298 E CB -0.355 29.365 29.700 0.033 0.000 0.752 298 E HN 0.456 nan 8.360 nan 0.000 0.449 299 A N 1.369 124.196 122.820 0.012 0.000 1.865 299 A HA -0.181 4.134 4.320 -0.007 0.000 0.217 299 A C 2.281 179.874 177.584 0.015 0.000 1.191 299 A CA 1.571 53.597 52.037 -0.020 0.000 0.623 299 A CB -0.982 18.047 19.000 0.048 0.000 0.826 299 A HN 0.387 nan 8.150 nan 0.000 0.444 300 L N -0.943 120.317 121.223 0.061 0.000 2.349 300 L HA -0.100 4.235 4.340 -0.007 0.000 0.220 300 L C 1.740 178.624 176.870 0.023 0.000 1.130 300 L CA 0.380 55.256 54.840 0.061 0.000 0.791 300 L CB -0.710 41.402 42.059 0.088 0.000 0.918 300 L HN 0.508 nan 8.230 nan 0.000 0.444 304 K N -0.129 120.252 120.400 -0.032 0.000 2.095 304 K HA 0.444 4.760 4.320 -0.007 0.000 0.252 304 K C -0.529 176.061 176.600 -0.017 0.000 0.977 304 K CA -0.369 55.909 56.287 -0.016 0.000 0.900 304 K CB 0.623 33.111 32.500 -0.021 0.000 1.060 304 K HN 0.689 nan 8.250 nan 0.000 0.449 305 H N 0.565 119.602 119.070 -0.056 0.000 2.580 305 H HA 0.473 5.025 4.556 -0.008 0.000 0.322 305 H C -0.018 175.282 175.328 -0.047 0.000 1.082 305 H CA 0.802 56.813 56.048 -0.061 0.000 1.383 305 H CB 0.796 30.524 29.762 -0.057 0.000 1.450 305 H HN 0.789 nan 8.280 nan 0.000 0.505 306 T N 3.621 117.701 114.554 -0.790 0.000 2.906 306 T HA 0.536 4.881 4.350 -0.007 0.000 0.295 306 T C -0.275 174.154 174.700 -0.452 0.000 1.075 306 T CA -0.928 60.911 62.100 -0.435 0.000 1.005 306 T CB 1.311 70.040 68.868 -0.232 0.000 1.136 306 T HN 0.538 nan 8.240 nan 0.000 0.498 307 I N -1.685 118.784 120.570 -0.169 0.000 2.750 307 I HA 0.640 4.806 4.170 -0.007 0.000 0.308 307 I C -0.392 175.719 176.117 -0.011 0.000 1.016 307 I CA -0.960 60.320 61.300 -0.033 0.000 1.098 307 I CB 1.035 39.079 38.000 0.073 0.000 1.279 307 I HN 0.546 nan 8.210 nan 0.000 0.454 308 D N 3.323 123.753 120.400 0.050 0.000 2.338 308 D HA 0.063 4.698 4.640 -0.007 0.000 0.255 308 D C 0.549 176.882 176.300 0.055 0.000 1.237 308 D CA 0.046 54.070 54.000 0.040 0.000 0.883 308 D CB 1.109 41.942 40.800 0.054 0.000 1.087 308 D HN 0.573 nan 8.370 nan 0.000 0.485 309 Q N 3.294 123.119 119.800 0.043 0.000 2.369 309 Q HA -0.109 4.226 4.340 -0.007 0.000 0.206 309 Q C 1.640 177.700 176.000 0.100 0.000 0.963 309 Q CA 0.367 56.218 55.803 0.079 0.000 0.894 309 Q CB 0.266 29.031 28.738 0.044 0.000 0.965 309 Q HN 0.459 nan 8.270 nan 0.000 0.475 310 R N 1.032 121.566 120.500 0.057 0.000 2.075 310 R HA 0.026 4.361 4.340 -0.007 0.000 0.232 310 R C 2.035 178.351 176.300 0.027 0.000 1.126 310 R CA 1.024 57.146 56.100 0.037 0.000 0.963 310 R CB -0.292 30.017 30.300 0.015 0.000 0.858 310 R HN 0.292 nan 8.270 nan 0.000 0.435 311 M N -0.794 118.816 119.600 0.016 0.000 2.149 311 M HA -0.235 4.241 4.480 -0.007 0.000 0.261 311 M C 2.009 178.327 176.300 0.030 0.000 1.064 311 M CA 1.613 56.898 55.300 -0.024 0.000 1.102 311 M CB -0.438 32.112 32.600 -0.084 0.000 1.369 311 M HN 0.090 nan 8.290 nan 0.000 0.408 312 Y N 0.530 120.815 120.300 -0.024 0.000 2.145 312 Y HA -0.228 4.317 4.550 -0.008 0.000 0.286 312 Y C 2.364 178.262 175.900 -0.002 0.000 1.145 312 Y CA 1.693 59.792 58.100 -0.002 0.000 1.148 312 Y CB -0.534 37.938 38.460 0.019 0.000 0.981 312 Y HN 0.192 nan 8.280 nan 0.000 0.507 313 A N -0.193 122.648 122.820 0.035 0.000 1.877 313 A HA -0.182 4.133 4.320 -0.007 0.000 0.216 313 A C 2.196 179.732 177.584 -0.080 0.000 1.186 313 A CA 1.628 53.644 52.037 -0.034 0.000 0.620 313 A CB -1.300 17.718 19.000 0.031 0.000 0.822 313 A HN 0.523 nan 8.150 nan 0.000 0.443 314 L N 1.028 122.216 121.223 -0.057 0.000 2.043 314 L HA -0.219 4.117 4.340 -0.007 0.000 0.212 314 L C 2.759 179.573 176.870 -0.092 0.000 1.075 314 L CA 2.983 57.784 54.840 -0.064 0.000 0.752 314 L CB -0.766 41.258 42.059 -0.058 0.000 0.891 314 L HN 0.539 nan 8.230 nan 0.000 0.432 315 S N -0.939 114.684 115.700 -0.128 0.000 2.383 315 S HA -0.255 4.210 4.470 -0.007 0.000 0.229 315 S C 1.966 176.471 174.600 -0.159 0.000 1.030 315 S CA 1.483 59.596 58.200 -0.144 0.000 1.002 315 S CB -0.639 62.462 63.200 -0.166 0.000 0.829 315 S HN 0.629 nan 8.310 nan 0.000 0.467 316 K N 0.981 121.259 120.400 -0.202 0.000 2.155 316 K HA 0.010 4.326 4.320 -0.007 0.000 0.203 316 K C 2.263 178.814 176.600 -0.083 0.000 1.052 316 K CA 1.396 57.596 56.287 -0.146 0.000 0.948 316 K CB -0.176 32.228 32.500 -0.160 0.000 0.728 316 K HN 0.578 nan 8.250 nan 0.000 0.448 317 E N 0.963 121.121 120.200 -0.071 0.000 2.150 317 E HA -0.089 4.257 4.350 -0.007 0.000 0.193 317 E C 1.800 178.378 176.600 -0.038 0.000 0.985 317 E CA 0.748 57.122 56.400 -0.044 0.000 0.814 317 E CB 0.028 29.706 29.700 -0.036 0.000 0.752 317 E HN 0.226 nan 8.360 nan 0.000 0.466 318 L N 0.085 121.281 121.223 -0.045 0.000 2.418 318 L HA 0.039 4.375 4.340 -0.007 0.000 0.218 318 L C 1.839 178.691 176.870 -0.029 0.000 1.125 318 L CA 0.263 55.082 54.840 -0.036 0.000 0.835 318 L CB 0.163 42.197 42.059 -0.041 0.000 0.953 318 L HN -0.047 nan 8.230 nan 0.000 0.454 319 S N 0.386 116.067 115.700 -0.032 0.000 2.671 319 S HA 0.186 4.651 4.470 -0.007 0.000 0.220 319 S C 0.977 175.572 174.600 -0.008 0.000 0.951 319 S CA -0.281 57.907 58.200 -0.020 0.000 0.932 319 S CB -0.477 62.706 63.200 -0.029 0.000 0.777 319 S HN 0.282 nan 8.310 nan 0.000 0.508 320 I N 0.000 120.565 120.570 -0.008 0.000 2.984 320 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 320 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 320 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 320 I HN 0.000 nan 8.210 nan 0.000 0.494