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 1im3_1_M DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.747 174.900 -0.255 0.000 0.946 1 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 2 S N 0.068 115.608 115.700 -0.267 0.000 2.632 2 S HA 0.762 5.231 4.470 -0.001 0.000 0.271 2 S C -0.466 173.860 174.600 -0.456 0.000 1.260 2 S CA -0.376 57.691 58.200 -0.220 0.000 1.010 2 S CB 1.249 64.389 63.200 -0.100 0.000 0.965 2 S HN 0.701 nan 8.310 nan 0.000 0.534 3 H N -0.102 118.972 119.070 0.006 0.000 2.907 3 H HA 0.749 5.304 4.556 -0.000 0.000 0.361 3 H C -0.588 174.729 175.328 -0.018 0.000 1.194 3 H CA -0.617 55.421 56.048 -0.017 0.000 1.152 3 H CB 1.983 31.699 29.762 -0.077 0.000 1.867 3 H HN 0.900 nan 8.280 nan 0.000 0.561 4 S N 0.655 116.451 115.700 0.160 0.000 2.556 4 S HA 0.564 5.034 4.470 -0.001 0.000 0.271 4 S C -0.830 173.854 174.600 0.139 0.000 1.135 4 S CA -0.961 57.310 58.200 0.120 0.000 0.858 4 S CB 2.598 65.857 63.200 0.098 0.000 1.114 4 S HN 0.596 nan 8.310 nan 0.000 0.468 5 M N 2.480 122.168 119.600 0.145 0.000 2.321 5 M HA 0.652 5.131 4.480 -0.001 0.000 0.315 5 M C -1.457 174.915 176.300 0.121 0.000 1.052 5 M CA -0.353 55.050 55.300 0.172 0.000 0.936 5 M CB 1.438 34.170 32.600 0.220 0.000 1.639 5 M HN 0.799 nan 8.290 nan 0.000 0.433 6 R N 3.459 123.966 120.500 0.011 0.000 2.651 6 R HA 0.442 4.782 4.340 -0.001 0.000 0.278 6 R C -2.120 173.857 176.300 -0.538 0.000 1.010 6 R CA -0.644 55.300 56.100 -0.259 0.000 0.896 6 R CB 2.007 32.026 30.300 -0.469 0.000 1.211 6 R HN 0.698 nan 8.270 nan 0.000 0.456 7 Y N 1.246 121.208 120.300 -0.563 0.000 2.364 7 Y HA 0.489 5.038 4.550 -0.001 0.000 0.340 7 Y C -0.404 174.854 175.900 -1.070 0.000 0.975 7 Y CA -0.588 57.074 58.100 -0.730 0.000 1.089 7 Y CB 1.518 39.507 38.460 -0.785 0.000 1.192 7 Y HN 0.375 nan 8.280 nan 0.000 0.454 8 F N 3.936 123.564 119.950 -0.537 0.000 2.467 8 F HA 0.585 5.112 4.527 -0.001 0.000 0.336 8 F C -1.091 174.322 175.800 -0.646 0.000 1.123 8 F CA -1.051 56.703 58.000 -0.410 0.000 0.964 8 F CB 1.030 39.916 39.000 -0.190 0.000 1.136 8 F HN 0.205 nan 8.300 nan 0.000 0.447 9 F N 0.806 120.826 119.950 0.116 0.000 2.507 9 F HA 0.633 5.160 4.527 -0.001 0.000 0.325 9 F C -0.105 175.688 175.800 -0.012 0.000 1.116 9 F CA -0.862 57.158 58.000 0.033 0.000 0.930 9 F CB 2.261 41.427 39.000 0.277 0.000 1.146 9 F HN 0.225 nan 8.300 nan 0.000 0.447 10 T N 1.423 115.998 114.554 0.034 0.000 2.841 10 T HA 0.481 4.831 4.350 -0.001 0.000 0.285 10 T C -0.914 173.811 174.700 0.041 0.000 0.991 10 T CA -0.799 61.307 62.100 0.010 0.000 0.966 10 T CB 1.664 70.521 68.868 -0.018 0.000 0.962 10 T HN 0.504 nan 8.240 nan 0.000 0.438 11 S N 2.317 118.057 115.700 0.066 0.000 2.561 11 S HA 0.678 5.148 4.470 -0.001 0.000 0.303 11 S C -0.887 173.780 174.600 0.112 0.000 1.110 11 S CA -0.538 57.768 58.200 0.176 0.000 1.034 11 S CB 0.680 64.018 63.200 0.231 0.000 1.010 11 S HN 0.497 nan 8.310 nan 0.000 0.482 12 V N 4.864 124.849 119.914 0.117 0.000 2.407 12 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 12 V C 0.322 176.469 176.094 0.088 0.000 1.018 12 V CA -0.891 61.457 62.300 0.080 0.000 0.842 12 V CB 1.488 33.336 31.823 0.042 0.000 0.996 12 V HN 0.967 nan 8.190 nan 0.000 0.426 13 S N 5.194 120.951 115.700 0.095 0.000 2.576 13 S HA 0.497 4.967 4.470 -0.001 0.000 0.276 13 S C 0.067 174.698 174.600 0.051 0.000 1.339 13 S CA -0.550 57.705 58.200 0.091 0.000 1.039 13 S CB 0.635 63.910 63.200 0.126 0.000 0.902 13 S HN 0.731 nan 8.310 nan 0.000 0.516 14 R N 1.403 121.932 120.500 0.048 0.000 2.644 14 R HA 0.292 4.631 4.340 -0.001 0.000 0.271 14 R C -3.041 173.277 176.300 0.030 0.000 1.687 14 R CA -1.617 54.500 56.100 0.029 0.000 1.655 14 R CB 0.797 31.115 30.300 0.029 0.000 1.285 14 R HN 0.462 nan 8.270 nan 0.000 0.643 15 P HA -0.109 nan 4.420 nan 0.000 0.257 15 P C 0.909 178.224 177.300 0.024 0.000 1.162 15 P CA 1.448 64.568 63.100 0.034 0.000 0.762 15 P CB 0.539 32.262 31.700 0.037 0.000 0.753 16 G N 3.444 112.258 108.800 0.024 0.000 2.189 16 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.267 16 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.267 16 G C 0.592 175.502 174.900 0.016 0.000 0.975 16 G CA -0.045 45.066 45.100 0.019 0.000 0.644 16 G HN 0.600 nan 8.290 nan 0.000 0.537 17 R N -0.232 120.279 120.500 0.019 0.000 2.727 17 R HA 0.505 4.844 4.340 -0.001 0.000 0.410 17 R C 1.033 177.346 176.300 0.022 0.000 1.101 17 R CA 0.291 56.402 56.100 0.017 0.000 1.045 17 R CB 0.611 30.919 30.300 0.013 0.000 1.380 17 R HN 1.446 nan 8.270 nan 0.000 0.587 18 G N 0.949 109.764 108.800 0.025 0.000 2.610 18 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.304 18 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.304 18 G C -0.755 174.169 174.900 0.040 0.000 1.309 18 G CA -0.999 44.119 45.100 0.030 0.000 0.906 18 G HN 0.126 nan 8.290 nan 0.000 0.521 19 E N 0.850 121.077 120.200 0.046 0.000 2.436 19 E HA 0.277 4.627 4.350 -0.001 0.000 0.262 19 E C -1.892 174.755 176.600 0.078 0.000 1.063 19 E CA -0.751 55.685 56.400 0.060 0.000 0.944 19 E CB 0.003 29.741 29.700 0.064 0.000 0.950 19 E HN 0.276 nan 8.360 nan 0.000 0.444 20 P HA 0.046 nan 4.420 nan 0.000 0.269 20 P C -0.238 177.155 177.300 0.155 0.000 1.209 20 P CA -0.081 63.091 63.100 0.120 0.000 0.776 20 P CB 0.446 32.231 31.700 0.141 0.000 0.876 21 R N 3.024 123.609 120.500 0.143 0.000 2.347 21 R HA 0.365 4.705 4.340 -0.001 0.000 0.304 21 R C -1.445 175.008 176.300 0.255 0.000 1.072 21 R CA -0.004 56.190 56.100 0.157 0.000 0.980 21 R CB -0.856 29.497 30.300 0.088 0.000 0.986 21 R HN 0.384 nan 8.270 nan 0.000 0.448 22 F N 6.713 126.748 119.950 0.141 0.000 2.477 22 F HA 0.547 5.074 4.527 -0.001 0.000 0.335 22 F C -1.250 174.687 175.800 0.228 0.000 1.130 22 F CA -1.059 57.067 58.000 0.211 0.000 0.948 22 F CB 1.028 40.197 39.000 0.283 0.000 1.154 22 F HN 0.321 nan 8.300 nan 0.000 0.439 23 I N 5.899 126.246 120.570 -0.372 0.000 2.436 23 I HA 0.581 4.750 4.170 -0.001 0.000 0.289 23 I C -0.518 175.292 176.117 -0.511 0.000 1.010 23 I CA -0.712 60.401 61.300 -0.312 0.000 1.098 23 I CB 1.188 39.103 38.000 -0.142 0.000 1.266 23 I HN 0.761 nan 8.210 nan 0.000 0.434 24 A N 6.757 129.372 122.820 -0.342 0.000 2.355 24 A HA 0.881 5.200 4.320 -0.001 0.000 0.317 24 A C -0.655 176.836 177.584 -0.155 0.000 1.094 24 A CA -0.529 51.334 52.037 -0.290 0.000 0.764 24 A CB 1.934 20.889 19.000 -0.075 0.000 1.230 24 A HN 0.601 nan 8.150 nan 0.000 0.448 25 V N -0.545 119.261 119.914 -0.180 0.000 2.925 25 V HA 0.979 5.099 4.120 -0.001 0.000 0.311 25 V C 0.008 176.057 176.094 -0.075 0.000 1.104 25 V CA -0.138 62.105 62.300 -0.095 0.000 0.954 25 V CB 1.527 33.351 31.823 0.001 0.000 1.022 25 V HN 1.500 nan 8.190 nan 0.000 0.427 26 G N 1.913 110.524 108.800 -0.316 0.000 2.461 26 G HA2 0.708 4.668 3.960 -0.001 0.000 0.323 26 G HA3 0.708 4.668 3.960 -0.001 0.000 0.323 26 G C -1.932 172.765 174.900 -0.339 0.000 1.229 26 G CA -0.618 44.118 45.100 -0.606 0.000 0.941 26 G HN 0.687 nan 8.290 nan 0.000 0.477 27 Y N 0.429 120.776 120.300 0.079 0.000 2.499 27 Y HA 0.556 5.106 4.550 -0.000 0.000 0.347 27 Y C -0.187 175.963 175.900 0.417 0.000 0.987 27 Y CA -0.798 57.526 58.100 0.374 0.000 1.044 27 Y CB 2.991 41.650 38.460 0.331 0.000 1.245 27 Y HN 0.371 nan 8.280 nan 0.000 0.461 28 V N 4.193 124.442 119.914 0.558 0.000 2.407 28 V HA 0.299 4.418 4.120 -0.001 0.000 0.291 28 V C -0.342 175.969 176.094 0.362 0.000 1.018 28 V CA -0.794 61.690 62.300 0.306 0.000 0.842 28 V CB 0.889 32.759 31.823 0.078 0.000 0.996 28 V HN 0.987 nan 8.190 nan 0.000 0.426 29 D N 3.204 123.783 120.400 0.298 0.000 3.608 29 D HA -0.236 4.404 4.640 -0.001 0.000 0.152 29 D C 0.560 177.058 176.300 0.330 0.000 0.971 29 D CA 1.789 55.950 54.000 0.269 0.000 1.072 29 D CB -0.267 40.715 40.800 0.303 0.000 0.507 29 D HN 0.701 nan 8.370 nan 0.000 0.520 30 D N 0.755 121.372 120.400 0.362 0.000 2.358 30 D HA 0.100 4.739 4.640 -0.001 0.000 0.224 30 D C -0.139 176.594 176.300 0.722 0.000 1.123 30 D CA 0.485 54.749 54.000 0.440 0.000 0.833 30 D CB 0.153 41.073 40.800 0.201 0.000 0.946 30 D HN 0.065 nan 8.370 nan 0.000 0.505 31 T N 1.075 116.031 114.554 0.669 0.000 2.772 31 T HA 0.151 4.500 4.350 -0.001 0.000 0.288 31 T C 0.045 174.895 174.700 0.249 0.000 0.994 31 T CA -0.551 61.839 62.100 0.483 0.000 0.951 31 T CB 2.428 71.574 68.868 0.463 0.000 0.933 31 T HN -0.031 nan 8.240 nan 0.000 0.447 32 Q N 2.523 122.199 119.800 -0.206 0.000 2.332 32 Q HA 0.265 4.605 4.340 -0.001 0.000 0.263 32 Q C -0.168 175.729 176.000 -0.172 0.000 0.979 32 Q CA -0.072 55.324 55.803 -0.679 0.000 0.885 32 Q CB 0.326 28.578 28.738 -0.808 0.000 1.218 32 Q HN 0.828 nan 8.270 nan 0.000 0.405 33 F N 2.273 122.029 119.950 -0.323 0.000 2.831 33 F HA 0.328 4.854 4.527 -0.001 0.000 0.334 33 F C -0.589 175.072 175.800 -0.232 0.000 1.071 33 F CA -0.383 57.386 58.000 -0.386 0.000 1.172 33 F CB 0.324 38.957 39.000 -0.611 0.000 1.054 33 F HN 0.199 nan 8.300 nan 0.000 0.572 34 V N 0.305 119.796 119.914 -0.704 0.000 3.216 34 V HA 0.927 5.046 4.120 -0.001 0.000 0.302 34 V C -1.114 174.832 176.094 -0.247 0.000 1.286 34 V CA -1.160 60.924 62.300 -0.359 0.000 1.048 34 V CB 1.997 33.634 31.823 -0.311 0.000 1.081 34 V HN 0.612 nan 8.190 nan 0.000 0.442 35 R N 1.276 121.742 120.500 -0.058 0.000 2.690 35 R HA 0.839 5.179 4.340 -0.001 0.000 0.269 35 R C -2.087 174.296 176.300 0.139 0.000 1.037 35 R CA -0.599 55.495 56.100 -0.011 0.000 0.877 35 R CB 1.457 31.713 30.300 -0.073 0.000 1.255 35 R HN 1.164 nan 8.270 nan 0.000 0.467 36 F N 1.199 121.140 119.950 -0.015 0.000 2.588 36 F HA 0.493 5.019 4.527 -0.001 0.000 0.314 36 F C -1.715 174.114 175.800 0.048 0.000 1.134 36 F CA -0.597 57.439 58.000 0.060 0.000 0.961 36 F CB 2.414 41.515 39.000 0.168 0.000 1.239 36 F HN 0.724 nan 8.300 nan 0.000 0.448 37 D N 2.869 122.915 120.400 -0.591 0.000 2.505 37 D HA 0.188 4.828 4.640 -0.001 0.000 0.250 37 D C 0.664 176.664 176.300 -0.501 0.000 1.164 37 D CA 0.020 53.818 54.000 -0.336 0.000 0.870 37 D CB 2.060 42.727 40.800 -0.220 0.000 1.160 37 D HN 0.547 nan 8.370 nan 0.000 0.549 38 S N 2.606 118.274 115.700 -0.055 0.000 2.440 38 S HA -0.182 4.288 4.470 -0.001 0.000 0.238 38 S C 0.912 175.507 174.600 -0.008 0.000 1.010 38 S CA 0.963 59.227 58.200 0.106 0.000 0.972 38 S CB 0.089 63.509 63.200 0.367 0.000 0.774 38 S HN 0.386 nan 8.310 nan 0.000 0.501 39 D N 1.594 121.967 120.400 -0.045 0.000 2.360 39 D HA 0.462 5.101 4.640 -0.001 0.000 0.210 39 D C 0.804 177.058 176.300 -0.078 0.000 1.047 39 D CA 0.536 54.514 54.000 -0.038 0.000 0.854 39 D CB 0.248 41.038 40.800 -0.016 0.000 0.936 39 D HN 0.594 nan 8.370 nan 0.000 0.514 40 A N 0.289 123.021 122.820 -0.145 0.000 2.313 40 A HA 0.577 4.897 4.320 -0.001 0.000 0.261 40 A C 1.492 179.006 177.584 -0.117 0.000 1.090 40 A CA 0.273 52.228 52.037 -0.138 0.000 0.807 40 A CB 0.675 19.565 19.000 -0.183 0.000 1.055 40 A HN 0.114 nan 8.150 nan 0.000 0.492 41 A N 0.546 123.315 122.820 -0.084 0.000 1.929 41 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 41 A C 2.436 179.988 177.584 -0.054 0.000 1.176 41 A CA 2.106 54.109 52.037 -0.057 0.000 0.628 41 A CB -1.152 17.821 19.000 -0.044 0.000 0.816 41 A HN 1.707 nan 8.150 nan 0.000 0.444 42 S N -1.386 114.271 115.700 -0.072 0.000 2.370 42 S HA -0.255 4.214 4.470 -0.001 0.000 0.226 42 S C 0.981 175.574 174.600 -0.012 0.000 1.033 42 S CA 1.557 59.728 58.200 -0.049 0.000 1.011 42 S CB -0.413 62.748 63.200 -0.065 0.000 0.852 42 S HN 0.561 nan 8.310 nan 0.000 0.457 43 Q N 0.286 120.057 119.800 -0.049 0.000 2.475 43 Q HA -0.129 4.210 4.340 -0.001 0.000 0.280 43 Q C -0.475 175.694 176.000 0.281 0.000 1.234 43 Q CA 1.042 56.895 55.803 0.083 0.000 0.873 43 Q CB -1.630 27.176 28.738 0.113 0.000 1.256 43 Q HN 0.775 nan 8.270 nan 0.000 0.475 44 R N -0.618 120.016 120.500 0.223 0.000 2.808 44 R HA 0.576 4.915 4.340 -0.001 0.000 0.272 44 R C -0.075 176.468 176.300 0.404 0.000 0.995 44 R CA -1.241 55.042 56.100 0.306 0.000 0.917 44 R CB 1.014 31.400 30.300 0.143 0.000 1.217 44 R HN 0.097 nan 8.270 nan 0.000 0.471 45 M N 1.954 121.813 119.600 0.430 0.000 2.219 45 M HA 0.106 4.586 4.480 -0.001 0.000 0.353 45 M C -0.764 175.727 176.300 0.319 0.000 1.304 45 M CA 1.026 56.586 55.300 0.433 0.000 1.115 45 M CB 0.418 33.248 32.600 0.383 0.000 1.664 45 M HN 0.393 nan 8.290 nan 0.000 0.459 46 E N 6.081 126.390 120.200 0.181 0.000 2.244 46 E HA 0.548 4.898 4.350 -0.001 0.000 0.266 46 E C -2.554 174.041 176.600 -0.009 0.000 0.914 46 E CA -2.205 54.167 56.400 -0.048 0.000 0.794 46 E CB 1.099 30.743 29.700 -0.093 0.000 1.210 46 E HN 0.448 nan 8.360 nan 0.000 0.414 47 P HA 0.185 nan 4.420 nan 0.000 0.279 47 P C -0.228 177.006 177.300 -0.109 0.000 1.239 47 P CA -0.355 62.719 63.100 -0.043 0.000 0.789 47 P CB 0.862 32.459 31.700 -0.171 0.000 0.933 48 R N 0.754 121.175 120.500 -0.131 0.000 2.541 48 R HA 0.501 4.840 4.340 -0.001 0.000 0.332 48 R C -0.079 176.102 176.300 -0.199 0.000 0.951 48 R CA -0.194 55.808 56.100 -0.163 0.000 1.136 48 R CB 0.754 30.947 30.300 -0.178 0.000 1.449 48 R HN 0.528 nan 8.270 nan 0.000 0.531 49 A N 1.033 123.673 122.820 -0.300 0.000 2.449 49 A HA 0.618 4.937 4.320 -0.001 0.000 0.302 49 A C -2.262 175.035 177.584 -0.478 0.000 1.048 49 A CA -1.290 50.474 52.037 -0.454 0.000 0.708 49 A CB 1.995 20.477 19.000 -0.863 0.000 1.274 49 A HN -0.193 nan 8.150 nan 0.000 0.410 50 P HA -0.157 nan 4.420 nan 0.000 0.215 50 P C 1.441 178.689 177.300 -0.087 0.000 1.153 50 P CA 1.763 64.785 63.100 -0.131 0.000 0.853 50 P CB -0.089 31.602 31.700 -0.015 0.000 0.788 51 W N -0.857 120.457 121.300 0.023 0.000 2.468 51 W HA -0.015 4.644 4.660 -0.001 0.000 0.262 51 W C 1.280 177.818 176.519 0.031 0.000 1.241 51 W CA 0.107 57.463 57.345 0.018 0.000 1.232 51 W CB -1.417 28.036 29.460 -0.012 0.000 1.124 51 W HN -0.049 nan 8.180 nan 0.000 0.597 52 I N 1.557 121.948 120.570 -0.298 0.000 3.226 52 I HA -0.048 4.121 4.170 -0.001 0.000 0.277 52 I C 2.161 178.392 176.117 0.190 0.000 1.243 52 I CA 0.965 62.203 61.300 -0.102 0.000 1.459 52 I CB -0.312 37.544 38.000 -0.241 0.000 1.093 52 I HN -0.129 nan 8.210 nan 0.000 0.453 53 E N 0.272 120.561 120.200 0.149 0.000 2.338 53 E HA -0.235 4.114 4.350 -0.001 0.000 0.197 53 E C 1.553 178.293 176.600 0.232 0.000 1.007 53 E CA 0.811 57.343 56.400 0.220 0.000 0.849 53 E CB -0.063 29.668 29.700 0.053 0.000 0.774 53 E HN 0.708 nan 8.360 nan 0.000 0.506 54 Q N 0.731 120.640 119.800 0.181 0.000 2.482 54 Q HA 0.041 4.380 4.340 -0.001 0.000 0.209 54 Q C 0.048 176.142 176.000 0.158 0.000 0.961 54 Q CA 0.354 56.251 55.803 0.157 0.000 0.945 54 Q CB 0.163 28.980 28.738 0.132 0.000 1.012 54 Q HN -0.004 nan 8.270 nan 0.000 0.515 55 E N 1.820 122.116 120.200 0.161 0.000 2.313 55 E HA 0.242 4.591 4.350 -0.001 0.000 0.276 55 E C 0.271 177.016 176.600 0.242 0.000 1.031 55 E CA 0.118 56.529 56.400 0.018 0.000 0.857 55 E CB 1.130 30.461 29.700 -0.615 0.000 1.040 55 E HN 0.356 nan 8.360 nan 0.000 0.408 56 G N 2.861 111.784 108.800 0.206 0.000 2.653 56 G HA2 0.121 4.080 3.960 -0.001 0.000 0.265 56 G HA3 0.121 4.080 3.960 -0.001 0.000 0.265 56 G C -1.581 173.552 174.900 0.389 0.000 1.237 56 G CA -0.886 44.379 45.100 0.275 0.000 0.946 56 G HN 0.298 nan 8.290 nan 0.000 0.522 57 P HA -0.071 nan 4.420 nan 0.000 0.216 57 P C 1.339 178.806 177.300 0.279 0.000 1.150 57 P CA 1.308 64.613 63.100 0.342 0.000 0.837 57 P CB 0.196 32.023 31.700 0.213 0.000 0.786 58 E N -1.724 118.601 120.200 0.209 0.000 2.150 58 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 58 E C 1.930 178.604 176.600 0.124 0.000 0.985 58 E CA 0.877 57.367 56.400 0.150 0.000 0.814 58 E CB -1.190 28.589 29.700 0.132 0.000 0.752 58 E HN 0.357 nan 8.360 nan 0.000 0.466 59 Y N -0.269 120.025 120.300 -0.010 0.000 2.114 59 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 59 Y C 1.587 177.337 175.900 -0.250 0.000 1.143 59 Y CA 1.736 59.721 58.100 -0.192 0.000 1.135 59 Y CB -0.347 37.919 38.460 -0.324 0.000 0.980 59 Y HN 0.052 nan 8.280 nan 0.000 0.499 60 W N 0.926 122.373 121.300 0.245 0.000 2.363 60 W HA -0.171 4.488 4.660 -0.001 0.000 0.296 60 W C 2.165 178.695 176.519 0.019 0.000 1.212 60 W CA 1.084 58.504 57.345 0.125 0.000 1.260 60 W CB -0.355 29.209 29.460 0.173 0.000 1.131 60 W HN 0.088 nan 8.180 nan 0.000 0.530 61 D N -0.473 120.052 120.400 0.209 0.000 2.117 61 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 61 D C 2.379 178.685 176.300 0.011 0.000 0.982 61 D CA 1.762 55.829 54.000 0.112 0.000 0.828 61 D CB -1.056 39.802 40.800 0.095 0.000 0.967 61 D HN 0.242 nan 8.370 nan 0.000 0.464 62 G N 1.294 110.059 108.800 -0.058 0.000 2.421 62 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 62 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 62 G C 1.533 176.309 174.900 -0.207 0.000 1.171 62 G CA 0.495 45.512 45.100 -0.137 0.000 0.775 62 G HN 0.134 nan 8.290 nan 0.000 0.543 63 E N 0.484 120.494 120.200 -0.317 0.000 2.110 63 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 63 E C 2.746 179.245 176.600 -0.168 0.000 0.988 63 E CA 1.274 57.480 56.400 -0.323 0.000 0.804 63 E CB -0.816 28.602 29.700 -0.470 0.000 0.745 63 E HN 0.332 nan 8.360 nan 0.000 0.458 64 T N 1.204 115.729 114.554 -0.049 0.000 2.708 64 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 64 T C 1.963 176.593 174.700 -0.116 0.000 1.037 64 T CA 1.540 63.632 62.100 -0.013 0.000 1.146 64 T CB -0.111 68.822 68.868 0.109 0.000 0.865 64 T HN 0.169 nan 8.240 nan 0.000 0.435 65 R N 1.112 121.559 120.500 -0.088 0.000 2.073 65 R HA -0.080 4.259 4.340 -0.001 0.000 0.234 65 R C 2.306 178.522 176.300 -0.140 0.000 1.134 65 R CA 1.500 57.541 56.100 -0.098 0.000 0.952 65 R CB -0.072 30.187 30.300 -0.068 0.000 0.850 65 R HN 0.304 nan 8.270 nan 0.000 0.433 66 K N -0.128 120.178 120.400 -0.157 0.000 2.057 66 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 66 K C 2.031 178.510 176.600 -0.203 0.000 1.050 66 K CA 1.328 57.527 56.287 -0.147 0.000 0.935 66 K CB -0.230 32.164 32.500 -0.176 0.000 0.715 66 K HN 0.083 nan 8.250 nan 0.000 0.439 67 V N 1.919 121.639 119.914 -0.324 0.000 2.427 67 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 67 V C 1.847 177.663 176.094 -0.463 0.000 1.051 67 V CA 1.729 63.798 62.300 -0.386 0.000 1.048 67 V CB -0.186 31.430 31.823 -0.346 0.000 0.666 67 V HN 0.262 nan 8.190 nan 0.000 0.456 68 K N -0.069 120.033 120.400 -0.496 0.000 2.097 68 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 68 K C 2.246 178.659 176.600 -0.311 0.000 1.050 68 K CA 1.372 57.394 56.287 -0.443 0.000 0.938 68 K CB -0.397 31.949 32.500 -0.258 0.000 0.718 68 K HN 0.544 nan 8.250 nan 0.000 0.442 69 A N 1.071 123.768 122.820 -0.205 0.000 1.902 69 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 69 A C 1.692 179.158 177.584 -0.196 0.000 1.181 69 A CA 1.576 53.518 52.037 -0.158 0.000 0.623 69 A CB -0.721 18.217 19.000 -0.103 0.000 0.818 69 A HN 0.266 nan 8.150 nan 0.000 0.443 70 H N -0.676 118.164 119.070 -0.383 0.000 2.387 70 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 70 H C 2.586 177.544 175.328 -0.617 0.000 1.090 70 H CA 1.437 57.199 56.048 -0.476 0.000 1.332 70 H CB -0.306 29.196 29.762 -0.434 0.000 1.386 70 H HN 0.499 nan 8.280 nan 0.000 0.516 71 S N -0.338 114.899 115.700 -0.772 0.000 2.368 71 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 71 S C 1.984 176.323 174.600 -0.435 0.000 1.030 71 S CA 1.154 58.663 58.200 -1.152 0.000 0.999 71 S CB 0.034 62.589 63.200 -1.075 0.000 0.844 71 S HN 0.373 nan 8.310 nan 0.000 0.459 72 Q N 0.511 120.129 119.800 -0.303 0.000 2.123 72 Q HA -0.046 4.294 4.340 -0.001 0.000 0.199 72 Q C 2.565 178.492 176.000 -0.123 0.000 0.966 72 Q CA 1.842 57.547 55.803 -0.163 0.000 0.845 72 Q CB -1.350 27.307 28.738 -0.135 0.000 0.907 72 Q HN 0.882 nan 8.270 nan 0.000 0.439 73 T N -1.618 112.829 114.554 -0.178 0.000 2.821 73 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 73 T C 1.634 176.317 174.700 -0.029 0.000 1.046 73 T CA 1.246 63.263 62.100 -0.139 0.000 1.139 73 T CB -0.293 68.440 68.868 -0.225 0.000 0.871 73 T HN 0.193 nan 8.240 nan 0.000 0.454 74 H N 1.044 120.107 119.070 -0.012 0.000 2.423 74 H HA 0.187 4.742 4.556 -0.001 0.000 0.297 74 H C 2.528 177.890 175.328 0.057 0.000 1.075 74 H CA 1.264 57.361 56.048 0.082 0.000 1.342 74 H CB -0.283 29.585 29.762 0.176 0.000 1.395 74 H HN 0.415 nan 8.280 nan 0.000 0.530 75 R N 0.414 120.993 120.500 0.132 0.000 2.081 75 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 75 R C 2.116 178.443 176.300 0.045 0.000 1.131 75 R CA 1.195 57.342 56.100 0.079 0.000 0.960 75 R CB -0.095 30.223 30.300 0.030 0.000 0.856 75 R HN 0.062 nan 8.270 nan 0.000 0.436 76 V N 1.526 121.452 119.914 0.019 0.000 2.358 76 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 76 V C 1.652 177.726 176.094 -0.033 0.000 1.047 76 V CA 1.973 64.264 62.300 -0.015 0.000 1.035 76 V CB -0.474 31.331 31.823 -0.030 0.000 0.658 76 V HN 0.362 nan 8.190 nan 0.000 0.452 77 D N 0.305 120.714 120.400 0.016 0.000 2.116 77 D HA -0.175 4.465 4.640 -0.001 0.000 0.193 77 D C 2.135 178.370 176.300 -0.108 0.000 0.998 77 D CA 1.313 55.297 54.000 -0.026 0.000 0.836 77 D CB -0.352 40.544 40.800 0.160 0.000 0.951 77 D HN 0.339 nan 8.370 nan 0.000 0.449 78 L N 0.523 121.742 121.223 -0.007 0.000 2.042 78 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 78 L C 2.573 179.400 176.870 -0.072 0.000 1.076 78 L CA 1.555 56.398 54.840 0.005 0.000 0.749 78 L CB -0.633 41.487 42.059 0.102 0.000 0.893 78 L HN 0.103 nan 8.230 nan 0.000 0.432 79 G N -1.250 107.506 108.800 -0.074 0.000 2.402 79 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 79 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 79 G C 1.569 176.346 174.900 -0.205 0.000 1.162 79 G CA 1.112 46.154 45.100 -0.098 0.000 0.777 79 G HN 0.295 nan 8.290 nan 0.000 0.539 80 T N 1.513 115.890 114.554 -0.295 0.000 2.746 80 T HA -0.044 4.306 4.350 -0.001 0.000 0.267 80 T C 2.424 176.636 174.700 -0.813 0.000 1.039 80 T CA 0.942 62.720 62.100 -0.538 0.000 1.142 80 T CB -0.204 68.324 68.868 -0.567 0.000 0.866 80 T HN 0.141 nan 8.240 nan 0.000 0.444 81 L N 0.488 121.297 121.223 -0.690 0.000 2.093 81 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 81 L C 2.885 179.528 176.870 -0.378 0.000 1.085 81 L CA 1.071 55.478 54.840 -0.721 0.000 0.755 81 L CB -0.492 40.871 42.059 -1.159 0.000 0.904 81 L HN 0.134 nan 8.230 nan 0.000 0.435 82 R N 0.454 120.790 120.500 -0.273 0.000 2.105 82 R HA -0.159 4.181 4.340 -0.001 0.000 0.239 82 R C 2.143 178.402 176.300 -0.067 0.000 1.135 82 R CA 1.600 57.626 56.100 -0.124 0.000 0.967 82 R CB -0.429 29.826 30.300 -0.075 0.000 0.861 82 R HN 0.409 nan 8.270 nan 0.000 0.442 83 G N -0.145 108.575 108.800 -0.134 0.000 2.414 83 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.215 83 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.215 83 G C 1.008 175.919 174.900 0.018 0.000 1.188 83 G CA 0.428 45.487 45.100 -0.068 0.000 0.783 83 G HN 0.282 nan 8.290 nan 0.000 0.537 84 Y N -0.036 120.152 120.300 -0.188 0.000 2.241 84 Y HA -0.079 4.470 4.550 -0.001 0.000 0.286 84 Y C 1.968 177.638 175.900 -0.383 0.000 1.166 84 Y CA 0.156 58.066 58.100 -0.317 0.000 1.203 84 Y CB -0.764 37.414 38.460 -0.469 0.000 0.977 84 Y HN 0.319 nan 8.280 nan 0.000 0.529 85 Y N -0.074 120.279 120.300 0.089 0.000 2.524 85 Y HA 0.182 4.731 4.550 -0.001 0.000 0.266 85 Y C 0.494 176.420 175.900 0.043 0.000 1.180 85 Y CA -0.782 57.362 58.100 0.072 0.000 1.244 85 Y CB -0.649 37.870 38.460 0.099 0.000 1.125 85 Y HN 0.101 nan 8.280 nan 0.000 0.524 86 N N 1.866 120.636 118.700 0.118 0.000 2.707 86 N HA -0.243 4.496 4.740 -0.001 0.000 0.253 86 N C -0.589 174.975 175.510 0.089 0.000 0.998 86 N CA 0.762 53.860 53.050 0.079 0.000 0.751 86 N CB -0.828 37.698 38.487 0.065 0.000 0.920 86 N HN 0.573 nan 8.380 nan 0.000 0.539 87 Q N -0.052 119.797 119.800 0.083 0.000 2.205 87 Q HA 0.409 4.749 4.340 -0.001 0.000 0.249 87 Q C 0.445 176.490 176.000 0.076 0.000 0.948 87 Q CA -0.567 55.284 55.803 0.079 0.000 0.895 87 Q CB 1.322 30.072 28.738 0.021 0.000 1.249 87 Q HN 0.295 nan 8.270 nan 0.000 0.458 88 S N 0.251 116.014 115.700 0.105 0.000 2.566 88 S HA -0.083 4.387 4.470 -0.001 0.000 0.280 88 S C 0.734 175.398 174.600 0.106 0.000 1.343 88 S CA -0.090 58.166 58.200 0.093 0.000 1.036 88 S CB 0.752 64.007 63.200 0.092 0.000 0.866 88 S HN 0.724 nan 8.310 nan 0.000 0.526 89 E N 2.189 122.434 120.200 0.075 0.000 2.502 89 E HA 0.240 4.590 4.350 -0.001 0.000 0.194 89 E C 1.328 177.974 176.600 0.076 0.000 1.062 89 E CA 0.890 57.332 56.400 0.070 0.000 0.867 89 E CB -0.323 29.404 29.700 0.044 0.000 0.888 89 E HN 0.688 nan 8.360 nan 0.000 0.510 90 A N -0.421 122.446 122.820 0.077 0.000 2.085 90 A HA 0.378 4.698 4.320 -0.001 0.000 0.208 90 A C 1.445 179.056 177.584 0.046 0.000 1.191 90 A CA 0.413 52.483 52.037 0.055 0.000 0.799 90 A CB -0.126 18.897 19.000 0.038 0.000 0.877 90 A HN 0.264 nan 8.150 nan 0.000 0.473 91 G N -0.247 108.596 108.800 0.071 0.000 2.539 91 G HA2 0.396 4.356 3.960 -0.001 0.000 0.258 91 G HA3 0.396 4.356 3.960 -0.001 0.000 0.258 91 G C 0.001 174.833 174.900 -0.115 0.000 1.202 91 G CA 0.382 45.461 45.100 -0.036 0.000 0.851 91 G HN 0.268 nan 8.290 nan 0.000 0.556 92 S N 0.199 115.747 115.700 -0.254 0.000 2.489 92 S HA 0.433 4.903 4.470 -0.001 0.000 0.277 92 S C -0.368 173.919 174.600 -0.522 0.000 1.230 92 S CA -0.712 57.354 58.200 -0.223 0.000 1.053 92 S CB 0.038 63.155 63.200 -0.139 0.000 0.955 92 S HN 0.564 nan 8.310 nan 0.000 0.488 93 H N 2.185 121.255 119.070 -0.000 0.000 2.797 93 H HA 0.444 5.000 4.556 -0.001 0.000 0.372 93 H C -0.623 174.689 175.328 -0.027 0.000 1.168 93 H CA -0.593 55.424 56.048 -0.053 0.000 1.163 93 H CB 1.963 31.751 29.762 0.044 0.000 1.778 93 H HN 0.497 nan 8.280 nan 0.000 0.551 94 T N 1.785 116.335 114.554 -0.006 0.000 2.812 94 T HA 0.274 4.623 4.350 -0.001 0.000 0.282 94 T C -0.446 174.309 174.700 0.090 0.000 0.990 94 T CA -0.576 61.536 62.100 0.019 0.000 0.960 94 T CB 1.564 70.409 68.868 -0.038 0.000 0.948 94 T HN 0.253 nan 8.240 nan 0.000 0.438 95 V N 4.219 124.208 119.914 0.125 0.000 2.459 95 V HA 0.591 4.711 4.120 -0.001 0.000 0.295 95 V C -1.094 174.992 176.094 -0.014 0.000 1.029 95 V CA -0.388 61.993 62.300 0.136 0.000 0.874 95 V CB 1.706 33.589 31.823 0.099 0.000 0.985 95 V HN 0.913 nan 8.190 nan 0.000 0.438 96 Q N 5.204 125.039 119.800 0.058 0.000 2.377 96 Q HA 0.677 5.017 4.340 -0.001 0.000 0.271 96 Q C -0.979 175.036 176.000 0.024 0.000 1.077 96 Q CA -0.717 55.114 55.803 0.047 0.000 0.820 96 Q CB 2.911 31.706 28.738 0.095 0.000 1.347 96 Q HN 0.775 nan 8.270 nan 0.000 0.444 97 R N 2.005 122.541 120.500 0.060 0.000 2.651 97 R HA 0.630 4.970 4.340 -0.001 0.000 0.278 97 R C -1.832 174.579 176.300 0.185 0.000 1.010 97 R CA -0.584 55.461 56.100 -0.092 0.000 0.896 97 R CB 1.757 31.882 30.300 -0.292 0.000 1.211 97 R HN 0.625 nan 8.270 nan 0.000 0.456 98 M N 4.626 124.287 119.600 0.101 0.000 2.378 98 M HA 0.378 4.858 4.480 -0.001 0.000 0.289 98 M C -2.156 174.263 176.300 0.198 0.000 1.136 98 M CA -0.589 54.735 55.300 0.041 0.000 0.917 98 M CB 2.009 34.601 32.600 -0.013 0.000 1.669 98 M HN 0.731 nan 8.290 nan 0.000 0.461 99 Y N 1.161 121.568 120.300 0.177 0.000 2.609 99 Y HA 0.919 5.468 4.550 -0.001 0.000 0.336 99 Y C -0.596 175.508 175.900 0.340 0.000 1.129 99 Y CA -0.460 57.847 58.100 0.345 0.000 1.040 99 Y CB 1.011 39.779 38.460 0.515 0.000 1.310 99 Y HN 1.014 nan 8.280 nan 0.000 0.460 100 G N -0.578 108.664 108.800 0.736 0.000 2.341 100 G HA2 0.481 4.441 3.960 -0.001 0.000 0.293 100 G HA3 0.481 4.441 3.960 -0.001 0.000 0.293 100 G C -1.517 173.700 174.900 0.528 0.000 1.298 100 G CA -0.420 45.023 45.100 0.572 0.000 0.868 100 G HN 1.689 nan 8.290 nan 0.000 0.540 101 c N -1.101 117.728 118.600 0.381 0.000 2.971 101 c HA 0.946 5.515 4.570 -0.001 0.000 0.310 101 c C -1.326 172.875 174.090 0.185 0.000 1.285 101 c CA -1.172 55.338 56.329 0.302 0.000 1.593 101 c CB 1.824 44.505 42.510 0.284 0.000 2.076 101 c HN 0.749 nan 8.230 nan 0.000 0.472 102 D N 0.828 121.252 120.400 0.040 0.000 2.646 102 D HA 0.671 5.311 4.640 -0.001 0.000 0.245 102 D C -0.396 175.829 176.300 -0.126 0.000 1.099 102 D CA -0.059 53.936 54.000 -0.008 0.000 0.849 102 D CB 2.162 42.967 40.800 0.008 0.000 1.448 102 D HN 0.918 nan 8.370 nan 0.000 0.489 103 V N -1.187 118.699 119.914 -0.047 0.000 2.864 103 V HA 0.983 5.103 4.120 -0.001 0.000 0.314 103 V C 0.544 176.648 176.094 0.017 0.000 1.073 103 V CA -0.818 61.465 62.300 -0.028 0.000 0.956 103 V CB 1.624 33.441 31.823 -0.009 0.000 1.023 103 V HN 0.480 nan 8.190 nan 0.000 0.435 104 G N 0.971 109.801 108.800 0.048 0.000 2.557 104 G HA2 0.419 4.379 3.960 -0.001 0.000 0.292 104 G HA3 0.419 4.379 3.960 -0.001 0.000 0.292 104 G C 1.036 176.030 174.900 0.157 0.000 1.237 104 G CA 0.061 45.195 45.100 0.056 0.000 0.978 104 G HN 1.629 nan 8.290 nan 0.000 0.498 105 S N -0.663 115.101 115.700 0.106 0.000 2.465 105 S HA -0.180 4.290 4.470 -0.001 0.000 0.241 105 S C 1.444 176.142 174.600 0.163 0.000 1.000 105 S CA 1.849 60.136 58.200 0.145 0.000 0.964 105 S CB -0.228 62.999 63.200 0.046 0.000 0.763 105 S HN 0.673 nan 8.310 nan 0.000 0.512 106 D N -1.298 119.187 120.400 0.141 0.000 2.340 106 D HA -0.078 4.562 4.640 -0.001 0.000 0.220 106 D C -0.056 176.394 176.300 0.249 0.000 1.039 106 D CA -0.191 53.868 54.000 0.099 0.000 0.866 106 D CB -0.849 39.989 40.800 0.063 0.000 0.913 106 D HN 0.466 nan 8.370 nan 0.000 0.523 107 W N 0.867 122.187 121.300 0.033 0.000 3.160 107 W HA -0.226 4.433 4.660 -0.001 0.000 0.299 107 W C -0.139 176.403 176.519 0.039 0.000 1.141 107 W CA -0.509 56.860 57.345 0.040 0.000 0.612 107 W CB -2.450 27.023 29.460 0.021 0.000 2.186 107 W HN 0.071 nan 8.180 nan 0.000 1.364 108 R N 0.203 120.835 120.500 0.221 0.000 2.486 108 R HA 0.412 4.751 4.340 -0.001 0.000 0.286 108 R C 0.312 176.698 176.300 0.144 0.000 0.999 108 R CA -1.169 55.031 56.100 0.167 0.000 0.993 108 R CB 0.549 30.928 30.300 0.131 0.000 1.084 108 R HN -0.122 nan 8.270 nan 0.000 0.487 109 F N 2.670 122.640 119.950 0.034 0.000 2.604 109 F HA -0.148 4.379 4.527 -0.000 0.000 0.393 109 F C 0.634 176.445 175.800 0.019 0.000 1.043 109 F CA 0.385 58.395 58.000 0.017 0.000 1.227 109 F CB 0.465 39.465 39.000 0.000 0.000 1.016 109 F HN 0.426 nan 8.300 nan 0.000 0.556 110 L N 5.509 126.284 121.223 -0.748 0.000 2.526 110 L HA 0.427 4.767 4.340 -0.001 0.000 0.210 110 L C 0.162 176.559 176.870 -0.788 0.000 1.048 110 L CA 0.638 55.163 54.840 -0.525 0.000 0.852 110 L CB -0.103 41.796 42.059 -0.267 0.000 1.128 110 L HN 0.741 nan 8.230 nan 0.000 0.482 111 R N -1.645 118.161 120.500 -1.157 0.000 2.690 111 R HA 0.541 4.880 4.340 -0.001 0.000 0.269 111 R C -1.364 174.577 176.300 -0.599 0.000 1.037 111 R CA -0.208 55.406 56.100 -0.810 0.000 0.877 111 R CB 1.151 31.178 30.300 -0.455 0.000 1.255 111 R HN 0.131 nan 8.270 nan 0.000 0.467 112 G N 1.264 109.945 108.800 -0.198 0.000 2.533 112 G HA2 0.704 4.664 3.960 -0.001 0.000 0.304 112 G HA3 0.704 4.664 3.960 -0.001 0.000 0.304 112 G C -1.947 172.834 174.900 -0.198 0.000 1.263 112 G CA -0.371 44.789 45.100 0.100 0.000 0.964 112 G HN 0.345 nan 8.290 nan 0.000 0.479 113 Y N -0.552 119.923 120.300 0.291 0.000 2.571 113 Y HA 0.622 5.171 4.550 -0.001 0.000 0.341 113 Y C -0.369 175.790 175.900 0.432 0.000 1.076 113 Y CA -1.052 57.224 58.100 0.294 0.000 1.029 113 Y CB 2.669 41.267 38.460 0.230 0.000 1.308 113 Y HN 0.670 nan 8.280 nan 0.000 0.461 114 H N 2.898 122.268 119.070 0.501 0.000 3.289 114 H HA 0.268 4.824 4.556 -0.001 0.000 0.330 114 H C -1.927 173.773 175.328 0.620 0.000 1.187 114 H CA -0.432 55.936 56.048 0.534 0.000 1.601 114 H CB 1.214 31.239 29.762 0.439 0.000 1.997 114 H HN 0.952 nan 8.280 nan 0.000 0.489 115 Q N 3.676 123.625 119.800 0.249 0.000 2.462 115 Q HA 0.408 4.747 4.340 -0.001 0.000 0.285 115 Q C -1.870 174.354 176.000 0.374 0.000 1.035 115 Q CA -1.097 54.961 55.803 0.424 0.000 0.799 115 Q CB 2.572 31.551 28.738 0.401 0.000 1.452 115 Q HN 0.281 nan 8.270 nan 0.000 0.404 116 Y N -0.376 120.125 120.300 0.334 0.000 2.562 116 Y HA 0.839 5.388 4.550 -0.001 0.000 0.343 116 Y C -0.489 175.623 175.900 0.354 0.000 1.025 116 Y CA -0.558 57.754 58.100 0.353 0.000 1.082 116 Y CB 2.748 41.474 38.460 0.444 0.000 1.264 116 Y HN 0.920 nan 8.280 nan 0.000 0.478 117 A N 1.442 124.537 122.820 0.459 0.000 2.498 117 A HA 0.738 5.058 4.320 -0.001 0.000 0.298 117 A C -2.504 175.298 177.584 0.363 0.000 1.075 117 A CA -0.686 51.574 52.037 0.372 0.000 0.714 117 A CB 1.475 20.615 19.000 0.234 0.000 1.299 117 A HN 0.623 nan 8.150 nan 0.000 0.407 118 Y N 0.965 121.354 120.300 0.149 0.000 2.386 118 Y HA 0.450 4.999 4.550 -0.001 0.000 0.334 118 Y C -0.410 175.493 175.900 0.004 0.000 1.002 118 Y CA -0.944 57.175 58.100 0.032 0.000 1.068 118 Y CB 1.388 39.805 38.460 -0.072 0.000 1.203 118 Y HN 0.879 nan 8.280 nan 0.000 0.443 119 D N 4.597 124.687 120.400 -0.516 0.000 2.708 119 D HA -0.178 4.462 4.640 -0.001 0.000 0.236 119 D C 1.164 177.360 176.300 -0.174 0.000 1.146 119 D CA 2.128 55.879 54.000 -0.416 0.000 0.662 119 D CB -1.097 39.345 40.800 -0.596 0.000 1.059 119 D HN 1.322 nan 8.370 nan 0.000 0.428 120 G N -0.651 108.103 108.800 -0.076 0.000 2.176 120 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.253 120 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.253 120 G C 0.218 175.129 174.900 0.019 0.000 0.979 120 G CA 0.849 45.934 45.100 -0.024 0.000 0.641 120 G HN 0.727 nan 8.290 nan 0.000 0.530 121 K N 0.351 120.781 120.400 0.050 0.000 2.443 121 K HA 0.585 4.905 4.320 -0.001 0.000 0.251 121 K C -1.144 175.561 176.600 0.175 0.000 0.972 121 K CA -0.957 55.387 56.287 0.095 0.000 0.833 121 K CB 1.721 34.268 32.500 0.078 0.000 1.317 121 K HN -0.073 nan 8.250 nan 0.000 0.441 122 D N 1.024 121.533 120.400 0.180 0.000 2.478 122 D HA -0.051 4.589 4.640 -0.001 0.000 0.234 122 D C 0.041 176.529 176.300 0.313 0.000 1.154 122 D CA 0.458 54.598 54.000 0.234 0.000 0.874 122 D CB 0.381 41.292 40.800 0.184 0.000 1.198 122 D HN 0.591 nan 8.370 nan 0.000 0.455 123 Y N 1.300 121.736 120.300 0.227 0.000 2.817 123 Y HA 0.387 4.936 4.550 -0.001 0.000 0.257 123 Y C -0.025 175.970 175.900 0.159 0.000 1.055 123 Y CA 0.007 58.238 58.100 0.219 0.000 1.319 123 Y CB 0.699 39.318 38.460 0.265 0.000 1.481 123 Y HN 0.420 nan 8.280 nan 0.000 0.471 124 I N 0.564 121.222 120.570 0.146 0.000 2.918 124 I HA 0.663 4.833 4.170 -0.001 0.000 0.301 124 I C -1.936 174.421 176.117 0.401 0.000 1.312 124 I CA -0.926 60.421 61.300 0.079 0.000 1.007 124 I CB 2.092 39.948 38.000 -0.241 0.000 1.281 124 I HN 0.172 nan 8.210 nan 0.000 0.440 125 A N 5.499 128.609 122.820 0.483 0.000 2.549 125 A HA 0.697 5.017 4.320 -0.001 0.000 0.297 125 A C -2.004 175.964 177.584 0.640 0.000 1.061 125 A CA -0.520 51.859 52.037 0.570 0.000 0.690 125 A CB 1.707 20.931 19.000 0.373 0.000 1.287 125 A HN 0.641 nan 8.150 nan 0.000 0.402 126 L N 1.431 122.973 121.223 0.531 0.000 2.331 126 L HA 0.421 4.761 4.340 -0.001 0.000 0.278 126 L C 0.358 177.243 176.870 0.024 0.000 1.106 126 L CA 0.191 55.035 54.840 0.007 0.000 0.824 126 L CB 0.376 42.371 42.059 -0.107 0.000 1.142 126 L HN 0.699 nan 8.230 nan 0.000 0.443 127 K N 3.066 123.416 120.400 -0.082 0.000 2.180 127 K HA 0.025 4.344 4.320 -0.001 0.000 0.251 127 K C 0.804 177.370 176.600 -0.057 0.000 1.014 127 K CA -0.002 56.267 56.287 -0.029 0.000 0.913 127 K CB 0.621 33.099 32.500 -0.037 0.000 1.008 127 K HN 0.717 nan 8.250 nan 0.000 0.490 128 E N 1.308 121.485 120.200 -0.038 0.000 2.267 128 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 128 E C 0.841 177.421 176.600 -0.033 0.000 0.998 128 E CA 1.750 58.117 56.400 -0.055 0.000 0.830 128 E CB 0.086 29.758 29.700 -0.047 0.000 0.751 128 E HN 0.578 nan 8.360 nan 0.000 0.491 129 D N 0.273 120.647 120.400 -0.044 0.000 2.363 129 D HA -0.161 4.478 4.640 -0.001 0.000 0.226 129 D C 0.999 177.255 176.300 -0.072 0.000 1.020 129 D CA 0.311 54.286 54.000 -0.043 0.000 0.892 129 D CB -0.369 40.403 40.800 -0.045 0.000 0.900 129 D HN 0.398 nan 8.370 nan 0.000 0.531 130 L N -1.295 119.865 121.223 -0.106 0.000 4.001 130 L HA -0.316 4.024 4.340 -0.001 0.000 0.413 130 L C 1.477 178.221 176.870 -0.210 0.000 1.185 130 L CA 0.902 55.651 54.840 -0.151 0.000 0.963 130 L CB -1.565 40.437 42.059 -0.095 0.000 1.976 130 L HN 0.352 nan 8.230 nan 0.000 0.939 131 R N -0.323 120.035 120.500 -0.237 0.000 2.551 131 R HA 0.142 4.482 4.340 -0.001 0.000 0.202 131 R C 0.715 176.830 176.300 -0.309 0.000 0.861 131 R CA 0.652 56.622 56.100 -0.216 0.000 1.018 131 R CB 0.540 30.774 30.300 -0.110 0.000 1.435 131 R HN 0.325 nan 8.270 nan 0.000 0.659 132 S N -0.829 114.692 115.700 -0.299 0.000 2.638 132 S HA 0.552 5.021 4.470 -0.001 0.000 0.298 132 S C -1.043 173.337 174.600 -0.367 0.000 1.111 132 S CA -0.909 57.136 58.200 -0.257 0.000 1.027 132 S CB 0.925 64.085 63.200 -0.067 0.000 1.064 132 S HN 0.277 nan 8.310 nan 0.000 0.525 133 W N 0.288 121.642 121.300 0.090 0.000 2.570 133 W HA 0.538 5.197 4.660 -0.001 0.000 0.337 133 W C -0.320 176.237 176.519 0.063 0.000 1.067 133 W CA -0.655 56.758 57.345 0.113 0.000 1.229 133 W CB 1.730 31.267 29.460 0.129 0.000 1.355 133 W HN 0.522 nan 8.180 nan 0.000 0.555 134 T N 2.589 117.344 114.554 0.335 0.000 2.842 134 T HA 0.540 4.890 4.350 -0.001 0.000 0.308 134 T C -0.157 174.621 174.700 0.130 0.000 1.041 134 T CA -0.512 61.699 62.100 0.185 0.000 0.964 134 T CB 0.494 69.455 68.868 0.155 0.000 0.972 134 T HN 0.498 nan 8.240 nan 0.000 0.460 135 A N 2.371 125.211 122.820 0.034 0.000 2.354 135 A HA 0.682 5.001 4.320 -0.001 0.000 0.281 135 A C 1.512 179.056 177.584 -0.066 0.000 1.174 135 A CA -0.441 51.532 52.037 -0.107 0.000 0.828 135 A CB 0.166 19.066 19.000 -0.167 0.000 1.099 135 A HN 0.960 nan 8.150 nan 0.000 0.516 136 A N 2.448 125.222 122.820 -0.076 0.000 2.015 136 A HA 0.195 4.515 4.320 -0.001 0.000 0.219 136 A C 0.822 178.414 177.584 0.014 0.000 1.163 136 A CA 1.838 53.880 52.037 0.008 0.000 0.646 136 A CB -0.396 18.643 19.000 0.065 0.000 0.806 136 A HN 0.955 nan 8.150 nan 0.000 0.448 137 D N -4.812 115.572 120.400 -0.027 0.000 2.921 137 D HA 0.295 4.935 4.640 -0.001 0.000 0.329 137 D C 0.484 176.748 176.300 -0.060 0.000 1.293 137 D CA -0.337 53.667 54.000 0.006 0.000 0.964 137 D CB -0.207 40.657 40.800 0.108 0.000 1.435 137 D HN -0.137 nan 8.370 nan 0.000 0.548 138 M N 0.783 120.356 119.600 -0.044 0.000 2.067 138 M HA 0.122 4.601 4.480 -0.001 0.000 0.260 138 M C 1.883 178.068 176.300 -0.192 0.000 1.069 138 M CA 2.774 58.013 55.300 -0.102 0.000 1.117 138 M CB -1.098 31.458 32.600 -0.074 0.000 1.334 138 M HN 0.584 nan 8.290 nan 0.000 0.407 139 A N -0.145 122.550 122.820 -0.208 0.000 1.883 139 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 139 A C 2.371 179.734 177.584 -0.369 0.000 1.186 139 A CA 2.360 54.175 52.037 -0.371 0.000 0.624 139 A CB -1.597 17.044 19.000 -0.599 0.000 0.822 139 A HN 0.691 nan 8.150 nan 0.000 0.444 140 A N -1.356 121.251 122.820 -0.356 0.000 2.076 140 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 140 A C 2.021 179.300 177.584 -0.508 0.000 1.160 140 A CA 1.573 53.180 52.037 -0.716 0.000 0.653 140 A CB -0.436 17.996 19.000 -0.948 0.000 0.801 140 A HN 0.547 nan 8.150 nan 0.000 0.455 141 Q N -0.485 119.101 119.800 -0.356 0.000 2.135 141 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 141 Q C 2.145 177.966 176.000 -0.298 0.000 0.981 141 Q CA 2.020 57.660 55.803 -0.271 0.000 0.856 141 Q CB -0.887 27.729 28.738 -0.203 0.000 0.902 141 Q HN 0.699 nan 8.270 nan 0.000 0.425 142 T N 0.688 115.002 114.554 -0.401 0.000 2.684 142 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 142 T C 1.900 176.391 174.700 -0.348 0.000 1.036 142 T CA 1.912 63.763 62.100 -0.415 0.000 1.148 142 T CB -0.360 68.069 68.868 -0.732 0.000 0.863 142 T HN 0.342 nan 8.240 nan 0.000 0.436 143 T N 1.601 115.892 114.554 -0.437 0.000 2.746 143 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 143 T C 1.951 176.159 174.700 -0.820 0.000 1.039 143 T CA 1.281 63.001 62.100 -0.633 0.000 1.142 143 T CB -0.182 68.230 68.868 -0.761 0.000 0.866 143 T HN 0.428 nan 8.240 nan 0.000 0.444 144 K N 0.371 120.403 120.400 -0.613 0.000 2.032 144 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 144 K C 2.323 178.786 176.600 -0.227 0.000 1.048 144 K CA 1.462 57.484 56.287 -0.442 0.000 0.927 144 K CB -0.280 32.097 32.500 -0.205 0.000 0.712 144 K HN 0.449 nan 8.250 nan 0.000 0.441 145 H N 0.872 119.799 119.070 -0.237 0.000 2.321 145 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 145 H C 2.075 177.328 175.328 -0.124 0.000 1.087 145 H CA 2.090 58.052 56.048 -0.143 0.000 1.319 145 H CB 0.143 29.820 29.762 -0.142 0.000 1.379 145 H HN 0.209 nan 8.280 nan 0.000 0.501 146 K N -0.144 120.209 120.400 -0.078 0.000 2.063 146 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 146 K C 2.155 178.772 176.600 0.029 0.000 1.048 146 K CA 1.659 57.919 56.287 -0.045 0.000 0.928 146 K CB -0.212 32.259 32.500 -0.048 0.000 0.713 146 K HN 0.230 nan 8.250 nan 0.000 0.442 147 W N 1.742 122.868 121.300 -0.290 0.000 2.425 147 W HA -0.039 4.620 4.660 -0.001 0.000 0.277 147 W C 1.758 178.152 176.519 -0.209 0.000 1.231 147 W CA 0.679 57.827 57.345 -0.328 0.000 1.248 147 W CB -0.472 28.567 29.460 -0.702 0.000 1.117 147 W HN 0.285 nan 8.180 nan 0.000 0.568 148 E N -0.211 119.989 120.200 -0.000 0.000 2.072 148 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 148 E C 2.348 178.744 176.600 -0.340 0.000 0.982 148 E CA 1.276 57.623 56.400 -0.089 0.000 0.803 148 E CB -0.391 29.260 29.700 -0.082 0.000 0.755 148 E HN 0.091 nan 8.360 nan 0.000 0.453 149 A N 1.195 123.829 122.820 -0.310 0.000 1.972 149 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 149 A C 2.203 179.658 177.584 -0.216 0.000 1.169 149 A CA 1.532 53.399 52.037 -0.284 0.000 0.635 149 A CB -0.278 18.593 19.000 -0.215 0.000 0.810 149 A HN 0.256 nan 8.150 nan 0.000 0.446 150 A N -2.001 120.739 122.820 -0.134 0.000 2.275 150 A HA 0.368 4.688 4.320 -0.001 0.000 0.212 150 A C 0.582 178.185 177.584 0.032 0.000 1.201 150 A CA 0.457 52.484 52.037 -0.016 0.000 0.843 150 A CB -0.610 18.390 19.000 0.000 0.000 0.873 150 A HN 0.681 nan 8.150 nan 0.000 0.492 151 H N -2.171 116.916 119.070 0.028 0.000 2.692 151 H HA -0.146 4.410 4.556 -0.001 0.000 0.316 151 H C 1.003 176.339 175.328 0.012 0.000 1.176 151 H CA 0.398 56.468 56.048 0.036 0.000 1.142 151 H CB -2.243 27.520 29.762 0.003 0.000 1.475 151 H HN 0.197 nan 8.280 nan 0.000 0.423 152 V N -0.736 119.209 119.914 0.051 0.000 2.427 152 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 152 V C 2.505 178.647 176.094 0.080 0.000 1.051 152 V CA 2.010 64.270 62.300 -0.066 0.000 1.048 152 V CB -0.687 30.893 31.823 -0.404 0.000 0.666 152 V HN 0.805 nan 8.190 nan 0.000 0.456 153 A N 0.101 123.096 122.820 0.291 0.000 1.902 153 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 153 A C 2.117 179.694 177.584 -0.011 0.000 1.181 153 A CA 1.984 54.071 52.037 0.083 0.000 0.623 153 A CB -0.463 18.501 19.000 -0.060 0.000 0.818 153 A HN 0.562 nan 8.150 nan 0.000 0.443 154 E N 0.010 120.235 120.200 0.041 0.000 2.110 154 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 154 E C 2.258 178.844 176.600 -0.022 0.000 0.988 154 E CA 1.549 57.955 56.400 0.010 0.000 0.804 154 E CB -0.212 29.516 29.700 0.046 0.000 0.745 154 E HN 0.747 nan 8.360 nan 0.000 0.458 155 Q N -0.062 119.719 119.800 -0.032 0.000 2.083 155 Q HA -0.064 4.276 4.340 -0.001 0.000 0.198 155 Q C 2.320 178.275 176.000 -0.073 0.000 0.969 155 Q CA 0.872 56.636 55.803 -0.065 0.000 0.838 155 Q CB -0.091 28.582 28.738 -0.107 0.000 0.900 155 Q HN 0.308 nan 8.270 nan 0.000 0.436 156 L N 0.349 121.503 121.223 -0.114 0.000 2.046 156 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 156 L C 2.714 179.584 176.870 0.001 0.000 1.077 156 L CA 1.157 55.934 54.840 -0.104 0.000 0.747 156 L CB -0.385 41.553 42.059 -0.202 0.000 0.896 156 L HN 0.192 nan 8.230 nan 0.000 0.432 157 R N 0.279 120.748 120.500 -0.052 0.000 2.073 157 R HA -0.197 4.142 4.340 -0.001 0.000 0.234 157 R C 2.333 178.581 176.300 -0.087 0.000 1.134 157 R CA 1.531 57.581 56.100 -0.084 0.000 0.952 157 R CB -0.267 29.967 30.300 -0.110 0.000 0.850 157 R HN 0.339 nan 8.270 nan 0.000 0.433 158 A N 0.093 122.885 122.820 -0.047 0.000 1.908 158 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 158 A C 2.033 179.622 177.584 0.008 0.000 1.181 158 A CA 1.512 53.527 52.037 -0.037 0.000 0.627 158 A CB -0.893 18.098 19.000 -0.015 0.000 0.818 158 A HN 0.667 nan 8.150 nan 0.000 0.445 159 Y N 0.408 120.666 120.300 -0.069 0.000 2.163 159 Y HA -0.109 4.440 4.550 -0.001 0.000 0.288 159 Y C 1.925 177.837 175.900 0.020 0.000 1.136 159 Y CA 1.835 59.919 58.100 -0.026 0.000 1.147 159 Y CB -0.358 38.066 38.460 -0.061 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.509 160 L N 0.225 121.450 121.223 0.003 0.000 2.083 160 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 160 L C 2.176 178.974 176.870 -0.120 0.000 1.083 160 L CA 1.915 56.742 54.840 -0.021 0.000 0.752 160 L CB -0.481 41.687 42.059 0.181 0.000 0.899 160 L HN 0.312 nan 8.230 nan 0.000 0.433 161 E N -0.744 119.250 120.200 -0.344 0.000 2.385 161 E HA 0.001 4.350 4.350 -0.001 0.000 0.194 161 E C 1.744 178.213 176.600 -0.219 0.000 1.013 161 E CA 0.529 56.601 56.400 -0.546 0.000 0.866 161 E CB 0.206 29.494 29.700 -0.686 0.000 0.832 161 E HN 0.538 nan 8.360 nan 0.000 0.500 162 G N 0.607 109.317 108.800 -0.150 0.000 2.529 162 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.220 162 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.220 162 G C 1.394 176.266 174.900 -0.047 0.000 1.976 162 G CA 0.408 45.464 45.100 -0.074 0.000 0.789 162 G HN 0.024 nan 8.290 nan 0.000 0.695 163 T N 0.642 115.180 114.554 -0.026 0.000 2.620 163 T HA -0.297 4.052 4.350 -0.001 0.000 0.267 163 T C 2.297 177.002 174.700 0.008 0.000 1.044 163 T CA 1.744 63.888 62.100 0.073 0.000 1.161 163 T CB -0.806 68.135 68.868 0.122 0.000 0.862 163 T HN 0.370 nan 8.240 nan 0.000 0.438 164 c N 1.821 120.186 118.600 -0.391 0.000 2.413 164 c HA -0.095 4.475 4.570 -0.001 0.000 0.277 164 c C 2.949 177.033 174.090 -0.010 0.000 1.228 164 c CA 1.311 57.476 56.329 -0.274 0.000 1.731 164 c CB -1.348 40.911 42.510 -0.418 0.000 2.042 164 c HN 0.565 nan 8.230 nan 0.000 0.468 165 V N -0.680 119.234 119.914 -0.001 0.000 2.515 165 V HA -0.113 4.007 4.120 -0.001 0.000 0.250 165 V C 2.154 178.209 176.094 -0.064 0.000 1.058 165 V CA 2.311 64.619 62.300 0.012 0.000 1.064 165 V CB -1.156 30.726 31.823 0.099 0.000 0.675 165 V HN 0.611 nan 8.190 nan 0.000 0.461 166 E N -0.163 120.009 120.200 -0.046 0.000 2.051 166 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 166 E C 1.855 178.276 176.600 -0.298 0.000 0.991 166 E CA 1.988 58.304 56.400 -0.140 0.000 0.799 166 E CB -0.274 29.362 29.700 -0.106 0.000 0.748 166 E HN 0.777 nan 8.360 nan 0.000 0.449 167 W N 0.501 121.641 121.300 -0.267 0.000 2.436 167 W HA -0.042 4.618 4.660 -0.001 0.000 0.284 167 W C 2.076 178.121 176.519 -0.791 0.000 1.225 167 W CA 0.160 57.190 57.345 -0.524 0.000 1.271 167 W CB -0.437 28.787 29.460 -0.393 0.000 1.114 167 W HN 0.125 nan 8.180 nan 0.000 0.559 168 L N 1.234 122.309 121.223 -0.246 0.000 2.042 168 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 168 L C 2.278 178.867 176.870 -0.469 0.000 1.076 168 L CA 1.939 56.634 54.840 -0.241 0.000 0.749 168 L CB -0.779 41.202 42.059 -0.131 0.000 0.893 168 L HN -0.064 nan 8.230 nan 0.000 0.432 169 R N -0.744 119.442 120.500 -0.524 0.000 2.081 169 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 169 R C 2.447 178.449 176.300 -0.497 0.000 1.131 169 R CA 1.515 57.178 56.100 -0.727 0.000 0.960 169 R CB -0.526 29.519 30.300 -0.425 0.000 0.856 169 R HN 0.425 nan 8.270 nan 0.000 0.436 170 R N 0.333 120.564 120.500 -0.448 0.000 2.081 170 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 170 R C 1.735 177.887 176.300 -0.247 0.000 1.131 170 R CA 1.585 57.461 56.100 -0.374 0.000 0.960 170 R CB -0.208 29.742 30.300 -0.584 0.000 0.856 170 R HN 0.193 nan 8.270 nan 0.000 0.436 171 Y N 0.983 121.115 120.300 -0.281 0.000 2.200 171 Y HA -0.130 4.419 4.550 -0.001 0.000 0.290 171 Y C 2.229 177.734 175.900 -0.660 0.000 1.137 171 Y CA 0.784 58.619 58.100 -0.442 0.000 1.163 171 Y CB -0.704 37.445 38.460 -0.519 0.000 0.988 171 Y HN 0.034 nan 8.280 nan 0.000 0.518 172 L N -0.438 120.515 121.223 -0.451 0.000 2.083 172 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 172 L C 2.468 179.209 176.870 -0.215 0.000 1.083 172 L CA 1.696 56.250 54.840 -0.477 0.000 0.752 172 L CB -0.384 41.253 42.059 -0.703 0.000 0.899 172 L HN 0.132 nan 8.230 nan 0.000 0.433 173 E N 0.537 120.682 120.200 -0.092 0.000 2.016 173 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 173 E C 1.946 178.523 176.600 -0.039 0.000 0.985 173 E CA 1.255 57.677 56.400 0.036 0.000 0.802 173 E CB -0.068 29.687 29.700 0.091 0.000 0.762 173 E HN 0.273 nan 8.360 nan 0.000 0.448 174 N N -0.148 118.521 118.700 -0.053 0.000 2.149 174 N HA -0.099 4.641 4.740 -0.001 0.000 0.188 174 N C 1.344 176.844 175.510 -0.018 0.000 1.019 174 N CA 1.496 54.553 53.050 0.011 0.000 0.857 174 N CB -0.518 38.036 38.487 0.111 0.000 0.997 174 N HN 0.281 nan 8.380 nan 0.000 0.426 175 G N 0.709 109.353 108.800 -0.260 0.000 3.523 175 G HA2 0.002 3.962 3.960 -0.001 0.000 0.270 175 G HA3 0.002 3.962 3.960 -0.001 0.000 0.270 175 G C 1.215 175.932 174.900 -0.305 0.000 1.134 175 G CA -0.107 44.732 45.100 -0.434 0.000 0.825 175 G HN 0.411 nan 8.290 nan 0.000 0.534 176 K N 0.413 120.719 120.400 -0.157 0.000 2.127 176 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 176 K C 1.579 178.159 176.600 -0.033 0.000 1.047 176 K CA 1.398 57.641 56.287 -0.073 0.000 0.927 176 K CB -0.065 32.432 32.500 -0.006 0.000 0.716 176 K HN 0.090 nan 8.250 nan 0.000 0.450 177 E N 0.522 120.714 120.200 -0.014 0.000 2.265 177 E HA -0.122 4.228 4.350 -0.001 0.000 0.196 177 E C 1.752 178.357 176.600 0.009 0.000 0.996 177 E CA 1.847 58.255 56.400 0.014 0.000 0.832 177 E CB 0.068 29.786 29.700 0.031 0.000 0.756 177 E HN 0.785 nan 8.360 nan 0.000 0.491 178 T N -3.682 110.860 114.554 -0.021 0.000 2.958 178 T HA 0.230 4.580 4.350 -0.001 0.000 0.256 178 T C 1.902 176.536 174.700 -0.110 0.000 0.983 178 T CA -0.258 61.810 62.100 -0.053 0.000 0.924 178 T CB -0.133 68.744 68.868 0.016 0.000 1.136 178 T HN -0.013 nan 8.240 nan 0.000 0.506 179 L N 0.110 121.268 121.223 -0.108 0.000 2.357 179 L HA 0.325 4.665 4.340 -0.001 0.000 0.211 179 L C 2.566 179.507 176.870 0.118 0.000 1.075 179 L CA 0.599 55.415 54.840 -0.040 0.000 0.830 179 L CB -0.160 41.722 42.059 -0.294 0.000 0.996 179 L HN 0.200 nan 8.230 nan 0.000 0.467 180 Q N -0.363 119.479 119.800 0.070 0.000 2.319 180 Q HA 0.168 4.508 4.340 -0.001 0.000 0.209 180 Q C 0.310 176.415 176.000 0.175 0.000 0.884 180 Q CA -0.060 55.838 55.803 0.158 0.000 0.938 180 Q CB 0.923 29.731 28.738 0.116 0.000 1.098 180 Q HN 0.375 nan 8.270 nan 0.000 0.517 181 R N 0.972 121.564 120.500 0.154 0.000 2.549 181 R HA 0.353 4.692 4.340 -0.001 0.000 0.267 181 R C 0.101 176.549 176.300 0.246 0.000 1.045 181 R CA 0.018 56.211 56.100 0.156 0.000 1.115 181 R CB 1.138 31.500 30.300 0.105 0.000 1.121 181 R HN 0.003 nan 8.270 nan 0.000 0.543 182 T N -2.106 112.591 114.554 0.238 0.000 2.924 182 T HA 0.419 4.769 4.350 -0.001 0.000 0.291 182 T C -0.843 174.034 174.700 0.295 0.000 1.045 182 T CA -0.993 61.303 62.100 0.328 0.000 1.015 182 T CB 1.882 70.922 68.868 0.287 0.000 1.103 182 T HN 0.310 nan 8.240 nan 0.000 0.496 183 D N 0.840 121.462 120.400 0.370 0.000 2.471 183 D HA 0.600 5.239 4.640 -0.001 0.000 0.245 183 D C -0.242 176.195 176.300 0.229 0.000 1.116 183 D CA -0.164 53.999 54.000 0.271 0.000 0.853 183 D CB 1.423 42.394 40.800 0.285 0.000 1.123 183 D HN 0.935 nan 8.370 nan 0.000 0.540 184 A N 3.739 126.651 122.820 0.153 0.000 2.407 184 A HA 0.485 4.804 4.320 -0.001 0.000 0.248 184 A C -2.127 175.476 177.584 0.031 0.000 1.082 184 A CA -0.981 51.096 52.037 0.068 0.000 0.785 184 A CB 0.017 19.071 19.000 0.089 0.000 1.020 184 A HN 0.380 nan 8.150 nan 0.000 0.489 185 P HA 0.179 nan 4.420 nan 0.000 0.276 185 P C -0.982 176.377 177.300 0.098 0.000 1.230 185 P CA -0.035 63.097 63.100 0.053 0.000 0.776 185 P CB 0.640 32.235 31.700 -0.174 0.000 0.888 186 K N 1.878 122.378 120.400 0.167 0.000 2.248 186 K HA 0.385 4.705 4.320 -0.001 0.000 0.281 186 K C 0.593 177.317 176.600 0.207 0.000 1.054 186 K CA -0.332 56.046 56.287 0.152 0.000 0.903 186 K CB 0.815 33.400 32.500 0.140 0.000 1.077 186 K HN 0.504 nan 8.250 nan 0.000 0.474 187 T N 0.052 114.714 114.554 0.180 0.000 2.932 187 T HA 0.525 4.875 4.350 -0.001 0.000 0.289 187 T C -0.513 174.355 174.700 0.280 0.000 1.039 187 T CA -0.868 61.354 62.100 0.204 0.000 1.024 187 T CB 1.528 70.454 68.868 0.096 0.000 1.090 187 T HN 0.815 nan 8.240 nan 0.000 0.496 188 H N 0.562 119.749 119.070 0.194 0.000 2.950 188 H HA 0.526 5.082 4.556 -0.000 0.000 0.307 188 H C -2.030 173.485 175.328 0.313 0.000 1.403 188 H CA -1.165 54.999 56.048 0.193 0.000 1.145 188 H CB 1.524 31.364 29.762 0.129 0.000 1.844 188 H HN 0.827 nan 8.280 nan 0.000 0.515 189 M N 2.168 121.976 119.600 0.348 0.000 2.464 189 M HA 0.413 4.892 4.480 -0.001 0.000 0.308 189 M C -1.036 175.587 176.300 0.539 0.000 1.127 189 M CA -0.472 55.064 55.300 0.393 0.000 0.913 189 M CB 2.248 35.123 32.600 0.459 0.000 1.689 189 M HN 0.909 nan 8.290 nan 0.000 0.445 190 T N -0.520 114.281 114.554 0.412 0.000 2.932 190 T HA 0.509 4.858 4.350 -0.001 0.000 0.289 190 T C -1.020 173.608 174.700 -0.120 0.000 1.039 190 T CA -0.680 61.575 62.100 0.258 0.000 1.024 190 T CB 1.572 70.629 68.868 0.314 0.000 1.090 190 T HN 0.746 nan 8.240 nan 0.000 0.496 191 H N 1.156 119.873 119.070 -0.589 0.000 2.547 191 H HA 0.357 4.913 4.556 -0.000 0.000 0.342 191 H C -1.229 173.705 175.328 -0.657 0.000 1.048 191 H CA -0.547 55.021 56.048 -0.800 0.000 1.204 191 H CB 1.082 29.948 29.762 -1.494 0.000 1.493 191 H HN 0.783 nan 8.280 nan 0.000 0.511 192 H N 3.190 122.007 119.070 -0.422 0.000 2.823 192 H HA 0.326 4.881 4.556 -0.001 0.000 0.332 192 H C -0.465 174.698 175.328 -0.276 0.000 0.980 192 H CA -0.699 55.229 56.048 -0.201 0.000 1.286 192 H CB 1.636 31.291 29.762 -0.179 0.000 1.541 192 H HN 0.682 nan 8.280 nan 0.000 0.521 193 A N 3.351 126.169 122.820 -0.003 0.000 2.444 193 A HA 0.206 4.526 4.320 -0.001 0.000 0.273 193 A C 1.141 178.703 177.584 -0.037 0.000 1.136 193 A CA -0.310 51.717 52.037 -0.016 0.000 0.799 193 A CB 0.186 19.220 19.000 0.056 0.000 1.081 193 A HN 0.579 nan 8.150 nan 0.000 0.509 194 V N 2.583 122.451 119.914 -0.075 0.000 2.535 194 V HA 0.033 4.152 4.120 -0.001 0.000 0.246 194 V C 1.379 177.447 176.094 -0.043 0.000 1.045 194 V CA 2.020 64.282 62.300 -0.063 0.000 1.058 194 V CB -0.653 31.120 31.823 -0.084 0.000 0.689 194 V HN 1.146 nan 8.190 nan 0.000 0.461 195 S N -2.214 113.459 115.700 -0.045 0.000 2.755 195 S HA 0.200 4.670 4.470 -0.001 0.000 0.286 195 S C 0.118 174.666 174.600 -0.086 0.000 1.207 195 S CA 0.046 58.212 58.200 -0.056 0.000 0.892 195 S CB 1.097 64.275 63.200 -0.036 0.000 1.240 195 S HN 0.107 nan 8.310 nan 0.000 0.525 196 D N -0.897 119.394 120.400 -0.182 0.000 2.340 196 D HA 0.149 4.788 4.640 -0.001 0.000 0.220 196 D C 0.970 177.119 176.300 -0.252 0.000 1.039 196 D CA 0.694 54.560 54.000 -0.224 0.000 0.866 196 D CB -0.066 40.562 40.800 -0.286 0.000 0.913 196 D HN 0.641 nan 8.370 nan 0.000 0.523 197 H N -0.777 118.286 119.070 -0.012 0.000 2.615 197 H HA 0.302 4.859 4.556 0.001 0.000 0.275 197 H C 0.189 175.498 175.328 -0.032 0.000 0.981 197 H CA 0.044 56.083 56.048 -0.015 0.000 1.252 197 H CB 1.140 30.892 29.762 -0.015 0.000 1.447 197 H HN 0.000 nan 8.280 nan 0.000 0.498 198 E N 0.275 120.507 120.200 0.053 0.000 2.312 198 E HA 0.715 5.065 4.350 -0.001 0.000 0.267 198 E C -1.216 175.324 176.600 -0.100 0.000 0.894 198 E CA -1.025 55.355 56.400 -0.032 0.000 0.773 198 E CB 2.823 32.497 29.700 -0.043 0.000 1.241 198 E HN 0.208 nan 8.360 nan 0.000 0.432 199 A N 1.083 123.787 122.820 -0.194 0.000 2.515 199 A HA 0.638 4.958 4.320 -0.001 0.000 0.298 199 A C -0.915 176.410 177.584 -0.432 0.000 1.059 199 A CA -0.647 51.185 52.037 -0.341 0.000 0.698 199 A CB 1.969 20.705 19.000 -0.440 0.000 1.289 199 A HN 0.424 nan 8.150 nan 0.000 0.404 200 T N 2.203 116.483 114.554 -0.457 0.000 2.771 200 T HA 0.556 4.906 4.350 -0.001 0.000 0.281 200 T C -0.479 173.948 174.700 -0.455 0.000 0.982 200 T CA -0.030 61.831 62.100 -0.397 0.000 0.978 200 T CB 0.246 68.952 68.868 -0.269 0.000 0.930 200 T HN 0.423 nan 8.240 nan 0.000 0.447 201 L N 3.726 124.670 121.223 -0.465 0.000 2.296 201 L HA 0.606 4.945 4.340 -0.001 0.000 0.286 201 L C 0.338 177.194 176.870 -0.025 0.000 1.023 201 L CA -0.778 53.874 54.840 -0.314 0.000 0.812 201 L CB 1.431 43.254 42.059 -0.394 0.000 1.223 201 L HN 0.387 nan 8.230 nan 0.000 0.421 202 R N 2.691 123.267 120.500 0.126 0.000 2.437 202 R HA 0.452 4.791 4.340 -0.001 0.000 0.310 202 R C -1.341 175.069 176.300 0.184 0.000 0.955 202 R CA -0.444 55.723 56.100 0.111 0.000 0.851 202 R CB 1.682 31.853 30.300 -0.215 0.000 1.161 202 R HN 0.699 nan 8.270 nan 0.000 0.446 203 c N 6.518 125.217 118.600 0.165 0.000 2.273 203 c HA 0.544 5.114 4.570 -0.001 0.000 0.328 203 c C -0.992 173.032 174.090 -0.111 0.000 1.275 203 c CA -0.629 55.685 56.329 -0.025 0.000 1.704 203 c CB -0.566 41.735 42.510 -0.348 0.000 2.326 203 c HN 0.879 nan 8.230 nan 0.000 0.517 204 W N 4.308 125.533 121.300 -0.126 0.000 2.469 204 W HA 0.615 5.275 4.660 0.001 0.000 0.320 204 W C -0.010 176.516 176.519 0.012 0.000 1.086 204 W CA -0.394 56.912 57.345 -0.065 0.000 1.211 204 W CB 1.408 30.659 29.460 -0.349 0.000 1.298 204 W HN 0.895 nan 8.180 nan 0.000 0.525 205 A N 4.602 127.658 122.820 0.393 0.000 2.332 205 A HA 0.864 5.183 4.320 -0.001 0.000 0.300 205 A C -1.392 176.551 177.584 0.597 0.000 1.153 205 A CA -0.563 51.674 52.037 0.333 0.000 0.764 205 A CB 0.506 19.541 19.000 0.060 0.000 1.174 205 A HN 0.683 nan 8.150 nan 0.000 0.467 206 L N 1.253 122.781 121.223 0.508 0.000 2.333 206 L HA 0.656 4.996 4.340 -0.001 0.000 0.263 206 L C 0.968 178.019 176.870 0.301 0.000 1.014 206 L CA -0.793 54.287 54.840 0.401 0.000 0.820 206 L CB 2.012 44.248 42.059 0.295 0.000 1.352 206 L HN 0.918 nan 8.230 nan 0.000 0.421 207 S N 1.271 117.037 115.700 0.110 0.000 3.682 207 S HA -0.209 4.260 4.470 -0.001 0.000 0.354 207 S C -0.348 174.320 174.600 0.113 0.000 1.034 207 S CA 0.785 59.015 58.200 0.049 0.000 1.084 207 S CB -1.258 61.988 63.200 0.077 0.000 0.903 207 S HN 0.503 nan 8.310 nan 0.000 0.470 208 F N -0.474 119.546 119.950 0.116 0.000 2.483 208 F HA 0.857 5.384 4.527 -0.001 0.000 0.329 208 F C -0.584 175.407 175.800 0.320 0.000 1.064 208 F CA -1.479 56.562 58.000 0.070 0.000 0.986 208 F CB 0.693 39.536 39.000 -0.261 0.000 1.218 208 F HN 0.143 nan 8.300 nan 0.000 0.484 209 Y N 2.325 122.904 120.300 0.466 0.000 2.480 209 Y HA 0.469 5.019 4.550 -0.000 0.000 0.329 209 Y C -2.920 173.306 175.900 0.543 0.000 1.127 209 Y CA -2.325 56.074 58.100 0.500 0.000 1.037 209 Y CB 2.336 40.992 38.460 0.326 0.000 1.320 209 Y HN 0.532 nan 8.280 nan 0.000 0.446 210 P HA 0.158 nan 4.420 nan 0.000 0.274 210 P C -0.075 177.166 177.300 -0.098 0.000 1.260 210 P CA 0.512 63.133 63.100 -0.798 0.000 0.793 210 P CB 0.995 32.364 31.700 -0.551 0.000 1.048 211 A N -0.387 122.190 122.820 -0.405 0.000 1.972 211 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 211 A C 1.150 178.731 177.584 -0.005 0.000 1.169 211 A CA 1.150 52.928 52.037 -0.432 0.000 0.635 211 A CB -1.169 17.102 19.000 -1.215 0.000 0.810 211 A HN 0.607 nan 8.150 nan 0.000 0.446 212 E N -0.089 120.042 120.200 -0.115 0.000 2.558 212 E HA 0.323 4.673 4.350 -0.001 0.000 0.255 212 E C -0.486 176.078 176.600 -0.060 0.000 0.968 212 E CA 0.549 56.886 56.400 -0.105 0.000 0.939 212 E CB -0.089 29.513 29.700 -0.163 0.000 0.921 212 E HN 0.430 nan 8.360 nan 0.000 0.477 213 I N 2.799 123.329 120.570 -0.066 0.000 2.947 213 I HA 0.343 4.513 4.170 -0.001 0.000 0.301 213 I C -1.420 174.632 176.117 -0.109 0.000 1.453 213 I CA -0.389 60.847 61.300 -0.106 0.000 0.984 213 I CB 2.256 40.080 38.000 -0.293 0.000 1.333 213 I HN 0.451 nan 8.210 nan 0.000 0.475 214 T N 6.306 120.794 114.554 -0.110 0.000 2.881 214 T HA 0.568 4.918 4.350 -0.001 0.000 0.291 214 T C -1.135 173.506 174.700 -0.098 0.000 0.990 214 T CA -0.353 61.694 62.100 -0.088 0.000 0.976 214 T CB 1.282 70.110 68.868 -0.065 0.000 0.970 214 T HN 0.183 nan 8.240 nan 0.000 0.438 215 L N 4.215 125.377 121.223 -0.102 0.000 2.305 215 L HA 0.726 5.066 4.340 -0.001 0.000 0.284 215 L C 0.470 177.276 176.870 -0.106 0.000 1.013 215 L CA -0.224 54.535 54.840 -0.135 0.000 0.819 215 L CB 1.460 43.430 42.059 -0.150 0.000 1.227 215 L HN 0.888 nan 8.230 nan 0.000 0.417 216 T N -1.275 113.213 114.554 -0.110 0.000 2.909 216 T HA 0.597 4.947 4.350 -0.001 0.000 0.299 216 T C -1.001 173.703 174.700 0.006 0.000 1.073 216 T CA -0.764 61.331 62.100 -0.007 0.000 0.999 216 T CB 0.922 69.817 68.868 0.045 0.000 1.098 216 T HN 0.309 nan 8.240 nan 0.000 0.477 217 W N 1.052 122.438 121.300 0.144 0.000 2.512 217 W HA 0.618 5.278 4.660 -0.000 0.000 0.335 217 W C 0.278 176.917 176.519 0.200 0.000 1.088 217 W CA -0.572 56.887 57.345 0.189 0.000 1.236 217 W CB 1.682 31.241 29.460 0.166 0.000 1.307 217 W HN 0.623 nan 8.180 nan 0.000 0.567 218 Q N 2.206 122.340 119.800 0.557 0.000 2.397 218 Q HA 0.474 4.813 4.340 -0.001 0.000 0.275 218 Q C -1.025 175.099 176.000 0.207 0.000 1.090 218 Q CA -1.346 54.648 55.803 0.319 0.000 0.809 218 Q CB 3.218 32.125 28.738 0.282 0.000 1.362 218 Q HN 0.405 nan 8.270 nan 0.000 0.431 219 R N 1.813 122.309 120.500 -0.007 0.000 2.409 219 R HA 0.162 4.501 4.340 -0.001 0.000 0.313 219 R C -1.015 175.196 176.300 -0.149 0.000 0.953 219 R CA -0.125 55.794 56.100 -0.302 0.000 0.849 219 R CB 0.633 30.640 30.300 -0.488 0.000 1.171 219 R HN 0.647 nan 8.270 nan 0.000 0.458 220 D N 3.678 124.008 120.400 -0.116 0.000 2.708 220 D HA -0.186 4.454 4.640 -0.001 0.000 0.236 220 D C 0.640 176.937 176.300 -0.006 0.000 1.146 220 D CA 1.818 55.791 54.000 -0.045 0.000 0.662 220 D CB -0.977 39.788 40.800 -0.058 0.000 1.059 220 D HN 1.095 nan 8.370 nan 0.000 0.428 221 G N -0.298 108.522 108.800 0.033 0.000 2.162 221 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 221 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 221 G C -0.007 174.894 174.900 0.001 0.000 0.976 221 G CA 0.728 45.848 45.100 0.033 0.000 0.655 221 G HN 0.534 nan 8.290 nan 0.000 0.533 222 E N 0.772 120.975 120.200 0.004 0.000 2.212 222 E HA 0.397 4.747 4.350 -0.001 0.000 0.268 222 E C -0.923 175.693 176.600 0.026 0.000 0.902 222 E CA -1.134 55.265 56.400 -0.001 0.000 0.779 222 E CB 1.406 31.102 29.700 -0.007 0.000 1.172 222 E HN 0.173 nan 8.360 nan 0.000 0.409 223 D N 2.240 122.654 120.400 0.023 0.000 2.472 223 D HA -0.024 4.616 4.640 -0.001 0.000 0.237 223 D C -0.245 176.105 176.300 0.083 0.000 1.141 223 D CA 0.837 54.873 54.000 0.060 0.000 0.875 223 D CB 0.729 41.549 40.800 0.033 0.000 1.192 223 D HN 0.223 nan 8.370 nan 0.000 0.450 224 Q N 0.839 120.725 119.800 0.143 0.000 2.321 224 Q HA 0.254 4.594 4.340 -0.001 0.000 0.270 224 Q C -0.011 176.076 176.000 0.144 0.000 1.032 224 Q CA -0.397 55.491 55.803 0.141 0.000 0.784 224 Q CB 2.165 31.020 28.738 0.195 0.000 1.264 224 Q HN 0.386 nan 8.270 nan 0.000 0.448 225 T N 0.561 115.169 114.554 0.091 0.000 3.056 225 T HA 0.010 4.359 4.350 -0.001 0.000 0.243 225 T C 0.496 175.226 174.700 0.051 0.000 0.995 225 T CA 0.135 62.280 62.100 0.074 0.000 1.091 225 T CB 0.391 69.288 68.868 0.048 0.000 0.990 225 T HN 0.471 nan 8.240 nan 0.000 0.464 226 Q N 1.880 121.703 119.800 0.039 0.000 2.330 226 Q HA -0.001 4.339 4.340 -0.001 0.000 0.279 226 Q C -0.545 175.458 176.000 0.004 0.000 1.024 226 Q CA 0.416 56.230 55.803 0.019 0.000 0.900 226 Q CB 0.172 28.921 28.738 0.018 0.000 1.221 226 Q HN 0.213 nan 8.270 nan 0.000 0.396 227 D N 1.452 121.843 120.400 -0.016 0.000 2.945 227 D HA -0.155 4.485 4.640 -0.001 0.000 0.225 227 D C -0.610 175.641 176.300 -0.082 0.000 1.158 227 D CA 1.607 55.577 54.000 -0.050 0.000 0.805 227 D CB -1.665 39.096 40.800 -0.065 0.000 1.098 227 D HN 0.717 nan 8.370 nan 0.000 0.426 228 T N -2.759 111.775 114.554 -0.034 0.000 2.932 228 T HA 0.671 5.020 4.350 -0.001 0.000 0.289 228 T C -0.409 174.315 174.700 0.040 0.000 1.039 228 T CA -0.810 61.283 62.100 -0.011 0.000 1.024 228 T CB 3.447 72.365 68.868 0.083 0.000 1.090 228 T HN 0.131 nan 8.240 nan 0.000 0.496 229 E N 0.900 121.158 120.200 0.096 0.000 2.292 229 E HA 0.558 4.908 4.350 -0.001 0.000 0.272 229 E C -2.104 174.523 176.600 0.046 0.000 0.881 229 E CA -0.995 55.452 56.400 0.077 0.000 0.754 229 E CB 2.004 31.782 29.700 0.130 0.000 1.201 229 E HN 0.569 nan 8.360 nan 0.000 0.425 230 L N 5.844 127.006 121.223 -0.102 0.000 2.372 230 L HA 0.386 4.726 4.340 -0.001 0.000 0.274 230 L C -0.900 175.725 176.870 -0.408 0.000 0.988 230 L CA -0.748 53.957 54.840 -0.225 0.000 0.833 230 L CB 1.530 43.527 42.059 -0.103 0.000 1.236 230 L HN 0.445 nan 8.230 nan 0.000 0.410 231 V N 1.392 120.838 119.914 -0.781 0.000 3.083 231 V HA 0.472 4.592 4.120 -0.001 0.000 0.306 231 V C 0.416 176.271 176.094 -0.398 0.000 1.077 231 V CA -0.783 61.105 62.300 -0.686 0.000 1.073 231 V CB 1.088 32.284 31.823 -1.045 0.000 1.081 231 V HN 0.903 nan 8.190 nan 0.000 0.474 232 E N 1.194 121.239 120.200 -0.258 0.000 2.413 232 E HA 0.103 4.452 4.350 -0.001 0.000 0.263 232 E C -0.098 176.437 176.600 -0.108 0.000 1.015 232 E CA -0.279 56.031 56.400 -0.149 0.000 0.916 232 E CB 0.589 30.229 29.700 -0.100 0.000 0.947 232 E HN 0.889 nan 8.360 nan 0.000 0.440 233 T N 4.922 119.449 114.554 -0.046 0.000 2.934 233 T HA 0.075 4.424 4.350 -0.001 0.000 0.306 233 T C 0.084 174.838 174.700 0.090 0.000 1.042 233 T CA 0.213 62.346 62.100 0.054 0.000 1.145 233 T CB 0.174 69.077 68.868 0.059 0.000 0.982 233 T HN 0.458 nan 8.240 nan 0.000 0.544 234 R N 3.101 123.703 120.500 0.169 0.000 2.795 234 R HA 0.571 4.911 4.340 -0.001 0.000 0.275 234 R C -3.265 173.172 176.300 0.228 0.000 0.981 234 R CA -2.468 53.739 56.100 0.179 0.000 0.917 234 R CB 1.497 31.858 30.300 0.101 0.000 1.202 234 R HN 0.279 nan 8.270 nan 0.000 0.469 235 P HA 0.084 nan 4.420 nan 0.000 0.281 235 P C 0.011 177.213 177.300 -0.162 0.000 1.252 235 P CA -0.107 62.889 63.100 -0.173 0.000 0.778 235 P CB 1.690 33.335 31.700 -0.093 0.000 0.895 236 A N 3.442 126.103 122.820 -0.265 0.000 2.067 236 A HA 0.256 4.576 4.320 -0.001 0.000 0.217 236 A C 1.700 179.211 177.584 -0.121 0.000 1.156 236 A CA 1.407 53.359 52.037 -0.141 0.000 0.683 236 A CB -1.192 17.720 19.000 -0.147 0.000 0.808 236 A HN 0.695 nan 8.150 nan 0.000 0.455 237 G N -0.174 108.525 108.800 -0.169 0.000 2.213 237 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.226 237 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.226 237 G C 0.281 175.113 174.900 -0.114 0.000 0.992 237 G CA 0.764 45.794 45.100 -0.116 0.000 0.632 237 G HN 0.829 nan 8.290 nan 0.000 0.511 238 D N -0.455 119.864 120.400 -0.134 0.000 2.462 238 D HA 0.465 5.105 4.640 -0.001 0.000 0.221 238 D C 1.648 177.876 176.300 -0.119 0.000 1.173 238 D CA 0.570 54.507 54.000 -0.104 0.000 0.831 238 D CB -0.148 40.605 40.800 -0.078 0.000 1.001 238 D HN 1.546 nan 8.370 nan 0.000 0.499 239 G N -0.038 108.655 108.800 -0.178 0.000 2.232 239 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.226 239 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.226 239 G C 0.547 175.331 174.900 -0.195 0.000 0.996 239 G CA 0.290 45.299 45.100 -0.151 0.000 0.626 239 G HN 0.797 nan 8.290 nan 0.000 0.509 240 T N -1.374 113.008 114.554 -0.287 0.000 2.910 240 T HA 0.814 5.164 4.350 -0.001 0.000 0.279 240 T C -0.143 174.095 174.700 -0.770 0.000 0.989 240 T CA -0.691 61.245 62.100 -0.272 0.000 0.968 240 T CB 2.131 70.936 68.868 -0.105 0.000 1.135 240 T HN 0.410 nan 8.240 nan 0.000 0.562 241 F N -0.418 119.258 119.950 -0.457 0.000 2.631 241 F HA 0.625 5.152 4.527 -0.001 0.000 0.328 241 F C 0.266 175.526 175.800 -0.900 0.000 1.067 241 F CA -0.971 56.631 58.000 -0.665 0.000 0.969 241 F CB 2.396 40.959 39.000 -0.728 0.000 1.332 241 F HN 0.585 nan 8.300 nan 0.000 0.490 242 Q N 0.951 120.646 119.800 -0.176 0.000 2.421 242 Q HA 0.644 4.984 4.340 -0.001 0.000 0.280 242 Q C -1.509 174.713 176.000 0.369 0.000 1.085 242 Q CA -1.321 54.591 55.803 0.180 0.000 0.807 242 Q CB 3.840 32.734 28.738 0.260 0.000 1.405 242 Q HN 0.529 nan 8.270 nan 0.000 0.419 243 K N 1.370 122.053 120.400 0.472 0.000 2.598 243 K HA 0.441 4.761 4.320 -0.001 0.000 0.271 243 K C -2.013 174.659 176.600 0.120 0.000 0.947 243 K CA -0.572 55.835 56.287 0.200 0.000 0.854 243 K CB 1.824 34.454 32.500 0.217 0.000 1.401 243 K HN 0.763 nan 8.250 nan 0.000 0.415 244 W N 0.978 122.166 121.300 -0.188 0.000 3.029 244 W HA 0.832 5.491 4.660 -0.002 0.000 0.339 244 W C -1.870 174.498 176.519 -0.252 0.000 1.198 244 W CA -1.117 55.977 57.345 -0.418 0.000 1.148 244 W CB 1.409 30.205 29.460 -1.107 0.000 1.451 244 W HN 0.680 nan 8.180 nan 0.000 0.564 245 A N 1.229 124.215 122.820 0.276 0.000 2.398 245 A HA 0.847 5.166 4.320 -0.001 0.000 0.301 245 A C -1.352 176.654 177.584 0.704 0.000 1.041 245 A CA -0.494 51.757 52.037 0.357 0.000 0.711 245 A CB 1.293 20.372 19.000 0.131 0.000 1.240 245 A HN 1.246 nan 8.150 nan 0.000 0.420 246 A N 0.833 124.048 122.820 0.658 0.000 2.384 246 A HA 0.890 5.210 4.320 -0.001 0.000 0.312 246 A C -1.030 176.522 177.584 -0.053 0.000 1.113 246 A CA -0.662 51.588 52.037 0.355 0.000 0.779 246 A CB 1.740 20.838 19.000 0.163 0.000 1.307 246 A HN 2.113 nan 8.150 nan 0.000 0.436 247 V N 1.890 121.481 119.914 -0.537 0.000 2.733 247 V HA 0.546 4.665 4.120 -0.001 0.000 0.306 247 V C -1.206 174.524 176.094 -0.605 0.000 1.084 247 V CA -0.455 61.412 62.300 -0.722 0.000 0.905 247 V CB 1.999 33.014 31.823 -1.347 0.000 1.010 247 V HN 0.815 nan 8.190 nan 0.000 0.424 248 V N 7.430 127.101 119.914 -0.405 0.000 2.406 248 V HA 0.572 4.692 4.120 -0.001 0.000 0.272 248 V C 0.178 176.047 176.094 -0.376 0.000 1.043 248 V CA 0.106 62.200 62.300 -0.342 0.000 0.915 248 V CB 1.303 33.004 31.823 -0.204 0.000 0.988 248 V HN 0.932 nan 8.190 nan 0.000 0.466 249 V N 3.934 123.587 119.914 -0.435 0.000 3.046 249 V HA 0.787 4.906 4.120 -0.001 0.000 0.316 249 V C -2.888 173.097 176.094 -0.182 0.000 1.104 249 V CA -2.985 59.079 62.300 -0.394 0.000 1.006 249 V CB 2.261 33.609 31.823 -0.792 0.000 1.058 249 V HN 0.635 nan 8.190 nan 0.000 0.440 250 P HA 0.298 nan 4.420 nan 0.000 0.276 250 P C -0.229 177.085 177.300 0.024 0.000 1.230 250 P CA 0.226 63.332 63.100 0.010 0.000 0.776 250 P CB 0.650 32.380 31.700 0.051 0.000 0.888 251 S N 2.230 117.956 115.700 0.043 0.000 2.552 251 S HA 0.298 4.768 4.470 -0.001 0.000 0.289 251 S C 1.600 176.247 174.600 0.078 0.000 1.304 251 S CA 1.183 59.418 58.200 0.057 0.000 1.063 251 S CB -0.545 62.691 63.200 0.059 0.000 0.848 251 S HN 0.917 nan 8.310 nan 0.000 0.499 252 G N 2.509 111.365 108.800 0.093 0.000 2.175 252 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 252 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 252 G C 0.333 175.305 174.900 0.120 0.000 0.982 252 G CA 0.312 45.472 45.100 0.100 0.000 0.641 252 G HN 0.666 nan 8.290 nan 0.000 0.527 253 Q N -0.587 119.298 119.800 0.141 0.000 2.171 253 Q HA 0.291 4.631 4.340 -0.001 0.000 0.218 253 Q C 1.670 177.842 176.000 0.286 0.000 0.822 253 Q CA 0.184 56.103 55.803 0.194 0.000 0.987 253 Q CB 0.423 29.288 28.738 0.213 0.000 1.144 253 Q HN 0.507 nan 8.270 nan 0.000 0.494 254 E N 1.179 121.515 120.200 0.226 0.000 2.136 254 E HA -0.252 4.097 4.350 -0.001 0.000 0.202 254 E C 1.696 178.527 176.600 0.385 0.000 1.019 254 E CA 1.337 57.888 56.400 0.252 0.000 0.819 254 E CB 0.071 29.930 29.700 0.264 0.000 0.739 254 E HN 0.227 nan 8.360 nan 0.000 0.458 255 Q N -0.077 119.914 119.800 0.317 0.000 2.364 255 Q HA -0.097 4.243 4.340 -0.001 0.000 0.209 255 Q C 1.827 177.964 176.000 0.228 0.000 0.977 255 Q CA 0.981 56.942 55.803 0.264 0.000 0.885 255 Q CB -0.108 28.738 28.738 0.179 0.000 0.941 255 Q HN 0.369 nan 8.270 nan 0.000 0.464 256 R N -0.745 119.890 120.500 0.225 0.000 2.193 256 R HA -0.023 4.317 4.340 -0.001 0.000 0.213 256 R C 0.109 176.409 176.300 -0.000 0.000 1.055 256 R CA 0.336 56.464 56.100 0.047 0.000 0.995 256 R CB 0.081 30.311 30.300 -0.116 0.000 0.893 256 R HN 0.167 nan 8.270 nan 0.000 0.459 257 Y N 0.846 121.243 120.300 0.162 0.000 2.304 257 Y HA 0.186 4.735 4.550 -0.002 0.000 0.328 257 Y C 0.714 176.821 175.900 0.345 0.000 1.123 257 Y CA -0.529 57.717 58.100 0.242 0.000 1.218 257 Y CB 1.377 39.927 38.460 0.150 0.000 1.207 257 Y HN -0.092 nan 8.280 nan 0.000 0.495 258 T N -0.758 114.104 114.554 0.514 0.000 2.893 258 T HA 0.461 4.810 4.350 -0.001 0.000 0.293 258 T C -1.073 173.653 174.700 0.042 0.000 1.027 258 T CA -0.911 61.332 62.100 0.238 0.000 0.988 258 T CB 1.106 70.003 68.868 0.048 0.000 1.043 258 T HN 0.803 nan 8.240 nan 0.000 0.461 259 c N 4.401 122.754 118.600 -0.411 0.000 2.319 259 c HA 0.606 5.176 4.570 -0.001 0.000 0.335 259 c C -0.376 173.302 174.090 -0.686 0.000 1.274 259 c CA -0.376 55.477 56.329 -0.793 0.000 1.806 259 c CB -0.852 41.021 42.510 -1.060 0.000 2.329 259 c HN 0.993 nan 8.230 nan 0.000 0.524 260 H N 4.525 123.448 119.070 -0.244 0.000 2.481 260 H HA 0.470 5.025 4.556 -0.001 0.000 0.333 260 H C -0.750 174.488 175.328 -0.151 0.000 1.066 260 H CA -0.316 55.649 56.048 -0.137 0.000 1.209 260 H CB 1.768 31.484 29.762 -0.077 0.000 1.445 260 H HN 0.507 nan 8.280 nan 0.000 0.488 261 V N 4.561 124.449 119.914 -0.043 0.000 2.357 261 V HA 0.191 4.311 4.120 -0.001 0.000 0.284 261 V C -0.125 175.953 176.094 -0.027 0.000 1.018 261 V CA -0.696 61.563 62.300 -0.068 0.000 0.841 261 V CB 1.544 33.312 31.823 -0.092 0.000 0.991 261 V HN 0.715 nan 8.190 nan 0.000 0.437 262 Q N 4.186 123.965 119.800 -0.035 0.000 2.316 262 Q HA 0.631 4.971 4.340 -0.001 0.000 0.264 262 Q C -0.934 175.066 176.000 0.000 0.000 0.987 262 Q CA -0.575 55.218 55.803 -0.016 0.000 0.852 262 Q CB 2.492 31.211 28.738 -0.032 0.000 1.287 262 Q HN 0.792 nan 8.270 nan 0.000 0.448 263 H N 1.152 120.168 119.070 -0.091 0.000 3.112 263 H HA 0.063 4.618 4.556 -0.001 0.000 0.347 263 H C -0.369 174.937 175.328 -0.037 0.000 1.188 263 H CA -0.185 55.806 56.048 -0.096 0.000 1.240 263 H CB 1.608 31.284 29.762 -0.143 0.000 1.920 263 H HN 0.775 nan 8.280 nan 0.000 0.535 264 E N 2.113 122.053 120.200 -0.433 0.000 2.331 264 E HA -0.084 4.265 4.350 -0.001 0.000 0.199 264 E C 1.583 178.208 176.600 0.043 0.000 1.008 264 E CA 1.065 57.361 56.400 -0.173 0.000 0.843 264 E CB 0.151 29.723 29.700 -0.214 0.000 0.761 264 E HN 0.657 nan 8.360 nan 0.000 0.507 265 G N 0.357 109.345 108.800 0.315 0.000 2.920 265 G HA2 0.108 4.068 3.960 -0.001 0.000 0.208 265 G HA3 0.108 4.068 3.960 -0.001 0.000 0.208 265 G C 0.274 175.296 174.900 0.204 0.000 1.159 265 G CA -0.138 45.159 45.100 0.329 0.000 0.784 265 G HN -0.002 nan 8.290 nan 0.000 0.535 266 L N -0.077 121.242 121.223 0.160 0.000 2.329 266 L HA 0.345 4.685 4.340 -0.001 0.000 0.279 266 L C -1.420 175.487 176.870 0.063 0.000 1.014 266 L CA -1.974 52.923 54.840 0.096 0.000 0.814 266 L CB 2.347 44.455 42.059 0.082 0.000 1.257 266 L HN -0.137 nan 8.230 nan 0.000 0.424 267 P HA -0.112 nan 4.420 nan 0.000 0.215 267 P C -0.713 176.604 177.300 0.029 0.000 1.153 267 P CA 1.284 64.406 63.100 0.037 0.000 0.853 267 P CB 0.172 31.892 31.700 0.033 0.000 0.788 268 K N -2.775 117.644 120.400 0.031 0.000 2.536 268 K HA 0.503 4.822 4.320 -0.001 0.000 0.269 268 K C -3.275 173.343 176.600 0.030 0.000 0.965 268 K CA -2.400 53.903 56.287 0.026 0.000 0.860 268 K CB 0.584 33.098 32.500 0.023 0.000 1.423 268 K HN -0.346 nan 8.250 nan 0.000 0.438 269 P HA 0.010 nan 4.420 nan 0.000 0.266 269 P C -0.749 176.574 177.300 0.039 0.000 1.186 269 P CA 0.040 63.161 63.100 0.034 0.000 0.767 269 P CB 0.382 32.106 31.700 0.041 0.000 0.820 270 L N 1.776 123.014 121.223 0.025 0.000 2.344 270 L HA 0.504 4.844 4.340 -0.001 0.000 0.272 270 L C 0.387 177.243 176.870 -0.024 0.000 1.035 270 L CA -0.306 54.537 54.840 0.006 0.000 0.807 270 L CB 1.623 43.678 42.059 -0.008 0.000 1.237 270 L HN 0.277 nan 8.230 nan 0.000 0.442 271 T N 3.043 117.567 114.554 -0.049 0.000 2.841 271 T HA 0.646 4.996 4.350 -0.001 0.000 0.285 271 T C -0.708 173.914 174.700 -0.130 0.000 0.991 271 T CA -0.435 61.565 62.100 -0.167 0.000 0.966 271 T CB 1.462 70.285 68.868 -0.076 0.000 0.962 271 T HN 0.100 nan 8.240 nan 0.000 0.438 272 L N 2.747 123.861 121.223 -0.182 0.000 2.346 272 L HA 0.720 5.059 4.340 -0.001 0.000 0.274 272 L C 0.120 176.997 176.870 0.011 0.000 1.007 272 L CA -0.652 54.155 54.840 -0.056 0.000 0.818 272 L CB 1.847 43.887 42.059 -0.032 0.000 1.284 272 L HN 0.441 nan 8.230 nan 0.000 0.424 273 R N 1.219 121.781 120.500 0.104 0.000 2.795 273 R HA 0.288 4.628 4.340 -0.001 0.000 0.275 273 R C -1.424 175.045 176.300 0.281 0.000 0.981 273 R CA -0.727 55.496 56.100 0.205 0.000 0.917 273 R CB 1.686 32.073 30.300 0.145 0.000 1.202 273 R HN 0.777 nan 8.270 nan 0.000 0.469 274 W N 5.565 126.968 121.300 0.171 0.000 2.308 274 W HA 0.051 4.711 4.660 -0.000 0.000 0.324 274 W C -0.459 176.121 176.519 0.101 0.000 1.387 274 W CA 0.815 58.252 57.345 0.153 0.000 1.250 274 W CB 0.376 29.945 29.460 0.182 0.000 1.257 274 W HN 0.795 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.767 120.200 -0.721 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.023 56.400 -0.629 0.000 0.976 275 E CB 0.000 29.289 29.700 -0.686 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440