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 1hys_1_D DATA FIRST_RESID 1 DATA SEQUENCE QITLKESGPG IVQPSQPFRL TcTFSGFSLS TSGIGVTWIR QPSGKGLEWL DATA SEQUENCE ATIWWDDDNR YNPSLKSRLT VSKDTSNNQA FLNMMTVETA DTAIYYcAQS DATA SEQUENCE AITSVTDSAM DHWGQGTSVT VSSAATTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.006 176.000 0.010 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 2 I N 3.119 123.670 120.570 -0.031 0.000 2.533 2 I HA 0.277 4.447 4.170 0.000 0.000 0.284 2 I C -0.403 175.719 176.117 0.009 0.000 1.109 2 I CA 0.706 62.016 61.300 0.016 0.000 1.412 2 I CB 1.180 39.054 38.000 -0.209 0.000 1.396 2 I HN 0.465 nan 8.210 nan 0.000 0.543 3 T N 4.776 119.422 114.554 0.154 0.000 2.886 3 T HA 0.725 5.075 4.350 0.000 0.000 0.330 3 T C -0.850 173.994 174.700 0.240 0.000 1.488 3 T CA -1.038 61.148 62.100 0.143 0.000 1.054 3 T CB 1.486 70.406 68.868 0.087 0.000 1.348 3 T HN 0.611 nan 8.240 nan 0.000 0.489 4 L N -0.264 121.083 121.223 0.206 0.000 2.580 4 L HA 0.779 5.119 4.340 0.000 0.000 0.266 4 L C -1.002 175.960 176.870 0.152 0.000 0.955 4 L CA -1.126 53.850 54.840 0.226 0.000 0.886 4 L CB 1.842 44.066 42.059 0.273 0.000 1.263 4 L HN 0.962 nan 8.230 nan 0.000 0.406 5 K N 2.803 123.282 120.400 0.133 0.000 2.244 5 K HA 0.511 4.831 4.320 0.000 0.000 0.260 5 K C -0.808 175.877 176.600 0.141 0.000 0.951 5 K CA -0.439 55.918 56.287 0.117 0.000 0.826 5 K CB 1.823 34.376 32.500 0.089 0.000 1.108 5 K HN 0.708 nan 8.250 nan 0.000 0.433 6 E N 2.631 122.926 120.200 0.158 0.000 2.249 6 E HA 0.207 4.557 4.350 0.000 0.000 0.280 6 E C -1.174 175.538 176.600 0.187 0.000 1.016 6 E CA -0.767 55.781 56.400 0.247 0.000 0.830 6 E CB 1.434 31.342 29.700 0.347 0.000 1.081 6 E HN 0.626 nan 8.360 nan 0.000 0.395 7 S N 1.177 116.995 115.700 0.197 0.000 2.594 7 S HA 0.801 5.271 4.470 0.000 0.000 0.296 7 S C -0.045 174.592 174.600 0.062 0.000 1.124 7 S CA -0.503 57.757 58.200 0.100 0.000 1.011 7 S CB 1.791 65.037 63.200 0.076 0.000 1.016 7 S HN 0.793 nan 8.310 nan 0.000 0.485 8 G N 1.167 109.967 108.800 0.001 0.000 3.176 8 G HA2 0.698 4.658 3.960 0.000 0.000 0.272 8 G HA3 0.698 4.658 3.960 0.000 0.000 0.272 8 G C -2.502 172.350 174.900 -0.080 0.000 1.349 8 G CA -1.449 43.612 45.100 -0.065 0.000 0.953 8 G HN 0.510 nan 8.290 nan 0.000 0.559 9 P HA 0.166 nan 4.420 nan 0.000 0.240 9 P C 1.435 178.679 177.300 -0.092 0.000 1.190 9 P CA 1.196 64.241 63.100 -0.091 0.000 0.781 9 P CB 0.588 32.238 31.700 -0.084 0.000 0.931 10 G N 0.509 109.232 108.800 -0.127 0.000 4.236 10 G HA2 -0.305 3.655 3.960 0.000 0.000 0.222 10 G HA3 -0.305 3.655 3.960 0.000 0.000 0.222 10 G C 0.198 175.039 174.900 -0.098 0.000 1.354 10 G CA 0.390 45.431 45.100 -0.099 0.000 0.966 10 G HN 0.355 nan 8.290 nan 0.000 0.624 11 I N 0.828 121.361 120.570 -0.061 0.000 2.436 11 I HA 0.632 4.802 4.170 0.000 0.000 0.289 11 I C -0.589 175.524 176.117 -0.006 0.000 1.010 11 I CA -1.103 60.190 61.300 -0.011 0.000 1.098 11 I CB 2.297 40.330 38.000 0.055 0.000 1.266 11 I HN 0.085 nan 8.210 nan 0.000 0.434 12 V N 5.352 125.269 119.914 0.006 0.000 2.623 12 V HA 0.257 4.377 4.120 0.000 0.000 0.304 12 V C -0.146 175.983 176.094 0.059 0.000 1.054 12 V CA -0.795 61.522 62.300 0.027 0.000 0.882 12 V CB 1.854 33.694 31.823 0.029 0.000 1.002 12 V HN 0.709 nan 8.190 nan 0.000 0.424 13 Q N 4.085 123.914 119.800 0.049 0.000 2.386 13 Q HA 0.141 4.481 4.340 0.000 0.000 0.282 13 Q C -2.305 173.720 176.000 0.041 0.000 1.050 13 Q CA -1.176 54.648 55.803 0.035 0.000 0.918 13 Q CB 0.481 29.228 28.738 0.015 0.000 1.266 13 Q HN 0.433 nan 8.270 nan 0.000 0.423 14 P HA -0.119 nan 4.420 nan 0.000 0.268 14 P C 0.051 177.367 177.300 0.026 0.000 1.208 14 P CA 0.725 63.845 63.100 0.034 0.000 0.777 14 P CB 0.667 32.376 31.700 0.016 0.000 0.875 15 S N -0.593 115.125 115.700 0.030 0.000 2.981 15 S HA -0.231 4.240 4.470 0.000 0.000 0.274 15 S C 0.224 174.832 174.600 0.014 0.000 1.297 15 S CA 0.893 59.103 58.200 0.017 0.000 1.266 15 S CB -1.965 61.239 63.200 0.006 0.000 1.542 15 S HN 0.587 nan 8.310 nan 0.000 0.674 16 Q N 2.104 121.921 119.800 0.029 0.000 2.235 16 Q HA 0.573 4.913 4.340 0.000 0.000 0.256 16 Q C -2.608 173.413 176.000 0.035 0.000 0.951 16 Q CA -1.925 53.892 55.803 0.024 0.000 0.890 16 Q CB 2.053 30.808 28.738 0.029 0.000 1.279 16 Q HN 0.432 nan 8.270 nan 0.000 0.444 17 P HA 0.323 nan 4.420 nan 0.000 0.282 17 P C -1.105 176.195 177.300 0.001 0.000 1.259 17 P CA -0.268 62.790 63.100 -0.070 0.000 0.826 17 P CB 0.669 32.301 31.700 -0.114 0.000 1.064 18 F N -0.934 118.944 119.950 -0.121 0.000 2.640 18 F HA 0.769 5.296 4.527 0.000 0.000 0.324 18 F C -0.671 175.013 175.800 -0.195 0.000 1.077 18 F CA -1.570 56.338 58.000 -0.154 0.000 0.965 18 F CB 1.969 40.861 39.000 -0.179 0.000 1.351 18 F HN 0.290 nan 8.300 nan 0.000 0.487 19 R N 3.449 124.020 120.500 0.118 0.000 2.713 19 R HA 0.484 4.825 4.340 0.000 0.000 0.282 19 R C -2.199 174.071 176.300 -0.049 0.000 1.472 19 R CA -0.538 55.528 56.100 -0.056 0.000 1.060 19 R CB 0.801 31.013 30.300 -0.147 0.000 1.237 19 R HN 0.939 nan 8.270 nan 0.000 0.484 20 L N 3.129 124.301 121.223 -0.086 0.000 2.367 20 L HA 0.411 4.751 4.340 0.000 0.000 0.275 20 L C 0.005 176.875 176.870 0.001 0.000 1.129 20 L CA -0.428 54.350 54.840 -0.103 0.000 0.839 20 L CB 1.431 43.343 42.059 -0.246 0.000 1.133 20 L HN 0.477 nan 8.230 nan 0.000 0.453 21 T N 1.857 116.521 114.554 0.183 0.000 2.779 21 T HA 0.290 4.640 4.350 0.000 0.000 0.280 21 T C -0.615 174.398 174.700 0.522 0.000 0.987 21 T CA -0.397 61.950 62.100 0.410 0.000 0.966 21 T CB 1.315 70.296 68.868 0.188 0.000 0.933 21 T HN 0.729 nan 8.240 nan 0.000 0.442 22 c N 4.645 123.641 118.600 0.659 0.000 2.281 22 c HA 0.688 5.258 4.570 0.000 0.000 0.323 22 c C 0.439 174.679 174.090 0.250 0.000 1.270 22 c CA -0.255 56.321 56.329 0.410 0.000 1.559 22 c CB -0.866 41.763 42.510 0.199 0.000 2.239 22 c HN 0.906 nan 8.230 nan 0.000 0.488 23 T N 6.396 121.018 114.554 0.113 0.000 2.907 23 T HA 0.759 5.109 4.350 0.000 0.000 0.284 23 T C -0.577 174.072 174.700 -0.086 0.000 1.004 23 T CA 0.021 62.043 62.100 -0.130 0.000 1.063 23 T CB 0.806 69.637 68.868 -0.062 0.000 0.992 23 T HN 0.699 nan 8.240 nan 0.000 0.483 24 F N -0.793 119.117 119.950 -0.067 0.000 2.664 24 F HA 0.868 5.395 4.527 0.000 0.000 0.317 24 F C -0.340 175.328 175.800 -0.221 0.000 1.108 24 F CA -1.416 56.524 58.000 -0.101 0.000 0.957 24 F CB 1.226 40.175 39.000 -0.084 0.000 1.365 24 F HN 0.569 nan 8.300 nan 0.000 0.475 25 S N -0.752 114.997 115.700 0.081 0.000 2.550 25 S HA 0.794 5.264 4.470 0.000 0.000 0.270 25 S C -0.195 174.439 174.600 0.057 0.000 1.145 25 S CA -0.108 58.082 58.200 -0.017 0.000 0.852 25 S CB 1.295 64.488 63.200 -0.013 0.000 1.119 25 S HN 2.623 nan 8.310 nan 0.000 0.465 26 G N 1.680 110.498 108.800 0.029 0.000 3.642 26 G HA2 -0.133 3.827 3.960 0.000 0.000 0.205 26 G HA3 -0.133 3.827 3.960 0.000 0.000 0.205 26 G C 0.041 175.030 174.900 0.149 0.000 1.526 26 G CA 0.260 45.422 45.100 0.103 0.000 1.097 26 G HN 1.753 nan 8.290 nan 0.000 0.596 27 F N 1.139 121.121 119.950 0.054 0.000 2.190 27 F HA 0.869 5.396 4.527 0.000 0.000 0.286 27 F C 0.516 176.360 175.800 0.074 0.000 1.025 27 F CA -0.400 57.615 58.000 0.025 0.000 1.135 27 F CB 0.698 39.676 39.000 -0.037 0.000 1.748 27 F HN 0.816 nan 8.300 nan 0.000 0.542 28 S N -0.569 115.258 115.700 0.212 0.000 2.543 28 S HA 0.346 4.816 4.470 0.000 0.000 0.273 28 S C -0.555 174.158 174.600 0.188 0.000 1.152 28 S CA -0.805 57.446 58.200 0.085 0.000 0.910 28 S CB 1.067 64.318 63.200 0.085 0.000 1.105 28 S HN 0.820 nan 8.310 nan 0.000 0.465 29 L N 3.446 124.766 121.223 0.162 0.000 2.713 29 L HA 0.157 4.497 4.340 0.000 0.000 0.245 29 L C 0.932 177.941 176.870 0.233 0.000 1.169 29 L CA 0.397 55.353 54.840 0.193 0.000 0.962 29 L CB -0.504 41.672 42.059 0.195 0.000 1.161 29 L HN 0.661 nan 8.230 nan 0.000 0.427 30 S N -2.079 113.737 115.700 0.193 0.000 2.524 30 S HA 0.060 4.530 4.470 0.000 0.000 0.222 30 S C 0.874 175.576 174.600 0.169 0.000 1.040 30 S CA -0.127 58.190 58.200 0.196 0.000 0.915 30 S CB 0.668 63.948 63.200 0.133 0.000 0.831 30 S HN 0.269 nan 8.310 nan 0.000 0.492 31 T N 2.357 116.957 114.554 0.077 0.000 2.761 31 T HA 0.239 4.589 4.350 0.000 0.000 0.296 31 T C 1.155 175.635 174.700 -0.367 0.000 0.934 31 T CA 0.049 62.105 62.100 -0.072 0.000 1.091 31 T CB 1.241 70.079 68.868 -0.051 0.000 0.896 31 T HN 0.194 nan 8.240 nan 0.000 0.515 32 S N 4.220 119.525 115.700 -0.659 0.000 2.264 32 S HA -0.301 4.169 4.470 0.000 0.000 0.361 32 S C 2.401 175.934 174.600 -1.778 0.000 1.089 32 S CA 2.513 59.747 58.200 -1.609 0.000 1.906 32 S CB -1.048 61.676 63.200 -0.792 0.000 1.538 32 S HN 0.999 nan 8.310 nan 0.000 0.491 33 G N 2.321 110.645 108.800 -0.793 0.000 2.450 33 G HA2 -0.017 3.943 3.960 0.000 0.000 0.220 33 G HA3 -0.017 3.943 3.960 0.000 0.000 0.220 33 G C 0.948 175.709 174.900 -0.233 0.000 1.130 33 G CA 0.971 45.810 45.100 -0.434 0.000 0.760 33 G HN 0.556 nan 8.290 nan 0.000 0.557 34 I N 0.722 121.164 120.570 -0.213 0.000 3.576 34 I HA 0.419 4.589 4.170 0.000 0.000 0.231 34 I C 1.109 177.307 176.117 0.134 0.000 1.331 34 I CA 1.141 62.404 61.300 -0.062 0.000 1.063 34 I CB -0.760 37.230 38.000 -0.016 0.000 1.517 34 I HN 0.329 nan 8.210 nan 0.000 0.817 35 G N 0.178 108.957 108.800 -0.035 0.000 2.320 35 G HA2 0.465 4.425 3.960 0.000 0.000 0.297 35 G HA3 0.465 4.425 3.960 0.000 0.000 0.297 35 G C -1.427 173.244 174.900 -0.381 0.000 1.344 35 G CA -0.081 44.935 45.100 -0.140 0.000 0.851 35 G HN 0.915 nan 8.290 nan 0.000 0.567 36 V N -3.154 116.495 119.914 -0.443 0.000 2.932 36 V HA 0.952 5.072 4.120 0.000 0.000 0.307 36 V C -0.400 175.392 176.094 -0.503 0.000 1.147 36 V CA -0.542 61.473 62.300 -0.476 0.000 0.951 36 V CB 1.412 32.992 31.823 -0.404 0.000 1.031 36 V HN 1.147 nan 8.190 nan 0.000 0.426 37 T N 2.951 117.179 114.554 -0.544 0.000 2.908 37 T HA 0.632 4.982 4.350 0.000 0.000 0.290 37 T C -1.418 172.950 174.700 -0.553 0.000 1.034 37 T CA -0.078 61.759 62.100 -0.438 0.000 1.010 37 T CB 1.709 70.418 68.868 -0.265 0.000 1.068 37 T HN 0.788 nan 8.240 nan 0.000 0.481 38 W N 2.326 123.453 121.300 -0.288 0.000 2.296 38 W HA 0.615 5.275 4.660 0.000 0.000 0.316 38 W C -0.606 175.776 176.519 -0.229 0.000 1.022 38 W CA -0.606 56.630 57.345 -0.182 0.000 1.324 38 W CB 0.409 29.803 29.460 -0.111 0.000 1.227 38 W HN 0.377 nan 8.180 nan 0.000 0.409 39 I N 2.816 123.432 120.570 0.077 0.000 2.664 39 I HA 0.471 4.641 4.170 0.000 0.000 0.308 39 I C 0.138 176.411 176.117 0.260 0.000 0.984 39 I CA -1.076 60.282 61.300 0.097 0.000 1.213 39 I CB 1.411 39.441 38.000 0.050 0.000 1.379 39 I HN 0.280 nan 8.210 nan 0.000 0.501 40 R N 3.507 124.097 120.500 0.150 0.000 2.575 40 R HA 0.287 4.627 4.340 0.000 0.000 0.292 40 R C -1.269 175.048 176.300 0.029 0.000 1.246 40 R CA -0.558 55.517 56.100 -0.041 0.000 0.973 40 R CB 0.867 30.987 30.300 -0.300 0.000 1.187 40 R HN 0.688 nan 8.270 nan 0.000 0.478 41 Q N 6.129 126.030 119.800 0.169 0.000 2.465 41 Q HA 0.324 4.664 4.340 0.000 0.000 0.237 41 Q C -2.119 173.913 176.000 0.054 0.000 1.051 41 Q CA -2.089 53.807 55.803 0.155 0.000 0.874 41 Q CB 1.155 30.083 28.738 0.317 0.000 1.207 41 Q HN 0.339 nan 8.270 nan 0.000 0.508 42 P HA -0.021 nan 4.420 nan 0.000 0.276 42 P C -0.566 176.750 177.300 0.027 0.000 1.253 42 P CA -0.001 63.102 63.100 0.005 0.000 0.766 42 P CB 0.911 32.618 31.700 0.012 0.000 0.845 43 S N 2.174 117.888 115.700 0.024 0.000 3.864 43 S HA -0.036 4.434 4.470 0.000 0.000 0.350 43 S C 1.157 175.769 174.600 0.021 0.000 0.583 43 S CA 0.322 58.533 58.200 0.019 0.000 1.690 43 S CB -2.163 61.045 63.200 0.012 0.000 1.356 43 S HN 1.084 nan 8.310 nan 0.000 0.468 44 G N 0.597 109.410 108.800 0.021 0.000 2.356 44 G HA2 -0.149 3.811 3.960 0.000 0.000 0.233 44 G HA3 -0.149 3.811 3.960 0.000 0.000 0.233 44 G C -0.338 174.575 174.900 0.023 0.000 1.105 44 G CA 0.131 45.242 45.100 0.019 0.000 0.861 44 G HN 0.952 nan 8.290 nan 0.000 0.493 45 K N -0.828 119.588 120.400 0.026 0.000 2.614 45 K HA 0.653 4.973 4.320 0.000 0.000 0.293 45 K C 0.494 177.111 176.600 0.028 0.000 1.045 45 K CA -0.102 56.201 56.287 0.027 0.000 0.880 45 K CB 0.926 33.445 32.500 0.032 0.000 1.552 45 K HN 0.800 nan 8.250 nan 0.000 0.404 46 G N 1.359 110.175 108.800 0.027 0.000 2.539 46 G HA2 0.410 4.370 3.960 0.000 0.000 0.258 46 G HA3 0.410 4.370 3.960 0.000 0.000 0.258 46 G C 0.268 175.195 174.900 0.044 0.000 1.202 46 G CA -0.709 44.406 45.100 0.025 0.000 0.851 46 G HN 0.458 nan 8.290 nan 0.000 0.556 47 L N -0.384 120.863 121.223 0.041 0.000 2.483 47 L HA 0.457 4.797 4.340 0.000 0.000 0.275 47 L C 0.447 177.383 176.870 0.110 0.000 1.220 47 L CA -0.335 54.553 54.840 0.079 0.000 0.833 47 L CB 0.350 42.452 42.059 0.072 0.000 1.102 47 L HN 0.572 nan 8.230 nan 0.000 0.490 48 E N 1.246 121.520 120.200 0.124 0.000 2.272 48 E HA 0.222 4.572 4.350 0.000 0.000 0.269 48 E C -1.818 174.885 176.600 0.171 0.000 0.877 48 E CA -0.831 55.653 56.400 0.140 0.000 0.755 48 E CB 1.631 31.385 29.700 0.091 0.000 1.192 48 E HN 0.585 nan 8.360 nan 0.000 0.422 49 W N 6.423 127.764 121.300 0.068 0.000 2.345 49 W HA 0.285 4.945 4.660 0.000 0.000 0.308 49 W C -0.518 176.046 176.519 0.075 0.000 1.273 49 W CA -0.216 57.163 57.345 0.057 0.000 1.243 49 W CB 0.575 30.059 29.460 0.040 0.000 1.260 49 W HN 0.680 nan 8.180 nan 0.000 0.509 50 L N 4.759 125.471 121.223 -0.852 0.000 2.435 50 L HA 0.581 4.921 4.340 0.000 0.000 0.195 50 L C 0.833 176.914 176.870 -1.315 0.000 1.072 50 L CA 0.236 54.642 54.840 -0.722 0.000 0.833 50 L CB -0.651 41.240 42.059 -0.281 0.000 1.081 50 L HN 0.455 nan 8.230 nan 0.000 0.485 51 A N -0.879 121.029 122.820 -1.520 0.000 2.594 51 A HA 0.657 4.977 4.320 0.000 0.000 0.296 51 A C -1.043 176.216 177.584 -0.540 0.000 1.056 51 A CA -0.353 51.014 52.037 -1.118 0.000 0.693 51 A CB 1.173 19.770 19.000 -0.671 0.000 1.278 51 A HN -0.067 nan 8.150 nan 0.000 0.408 52 T N 2.152 116.661 114.554 -0.075 0.000 2.792 52 T HA 0.567 4.917 4.350 0.000 0.000 0.280 52 T C -0.311 174.163 174.700 -0.377 0.000 0.990 52 T CA -0.089 61.903 62.100 -0.180 0.000 0.960 52 T CB 0.670 69.438 68.868 -0.167 0.000 0.939 52 T HN 0.454 nan 8.240 nan 0.000 0.439 53 I N 2.940 123.284 120.570 -0.376 0.000 2.315 53 I HA 0.345 4.515 4.170 0.000 0.000 0.291 53 I C -0.628 175.316 176.117 -0.289 0.000 1.006 53 I CA -0.606 60.564 61.300 -0.217 0.000 1.265 53 I CB 0.995 38.958 38.000 -0.062 0.000 1.387 53 I HN 0.553 nan 8.210 nan 0.000 0.475 54 W N 6.518 127.847 121.300 0.048 0.000 2.496 54 W HA 0.227 4.887 4.660 0.000 0.000 0.327 54 W C 1.130 177.685 176.519 0.060 0.000 1.086 54 W CA -0.767 56.628 57.345 0.084 0.000 1.222 54 W CB 0.928 30.401 29.460 0.022 0.000 1.304 54 W HN 0.591 nan 8.180 nan 0.000 0.547 55 W N 1.596 123.087 121.300 0.319 0.000 2.290 55 W HA -0.308 4.352 4.660 0.000 0.000 0.318 55 W C 0.790 177.399 176.519 0.150 0.000 1.248 55 W CA 2.019 59.476 57.345 0.187 0.000 1.263 55 W CB -1.470 28.092 29.460 0.170 0.000 1.147 55 W HN 0.505 nan 8.180 nan 0.000 0.494 56 D N 0.057 119.848 120.400 -1.016 0.000 2.332 56 D HA -0.039 4.601 4.640 0.000 0.000 0.244 56 D C -0.058 176.007 176.300 -0.390 0.000 1.136 56 D CA 0.999 54.374 54.000 -1.041 0.000 0.884 56 D CB -0.603 39.242 40.800 -1.591 0.000 0.906 56 D HN 0.118 nan 8.370 nan 0.000 0.520 57 D N -1.313 118.997 120.400 -0.150 0.000 2.946 57 D HA -0.245 4.395 4.640 0.000 0.000 0.202 57 D C -0.199 176.116 176.300 0.026 0.000 1.068 57 D CA 1.565 55.552 54.000 -0.022 0.000 1.011 57 D CB -1.714 39.067 40.800 -0.032 0.000 1.105 57 D HN 0.577 nan 8.370 nan 0.000 0.425 58 D N 1.233 121.635 120.400 0.005 0.000 2.713 58 D HA 0.049 4.689 4.640 0.000 0.000 0.229 58 D C -0.086 176.380 176.300 0.277 0.000 1.136 58 D CA -0.417 53.630 54.000 0.078 0.000 1.010 58 D CB -0.335 40.437 40.800 -0.046 0.000 1.084 58 D HN 0.246 nan 8.370 nan 0.000 0.495 59 N N 2.006 120.858 118.700 0.254 0.000 2.503 59 N HA 0.225 4.965 4.740 0.000 0.000 0.267 59 N C -0.250 175.409 175.510 0.249 0.000 1.214 59 N CA -0.425 52.761 53.050 0.227 0.000 0.959 59 N CB 0.762 39.270 38.487 0.034 0.000 1.142 59 N HN 0.157 nan 8.380 nan 0.000 0.455 60 R N 1.161 121.777 120.500 0.194 0.000 2.534 60 R HA 0.360 4.700 4.340 0.000 0.000 0.301 60 R C -0.881 175.538 176.300 0.199 0.000 0.961 60 R CA -0.655 55.638 56.100 0.320 0.000 0.871 60 R CB 0.415 30.983 30.300 0.447 0.000 1.170 60 R HN 0.587 nan 8.270 nan 0.000 0.446 61 Y N 0.320 120.809 120.300 0.315 0.000 2.496 61 Y HA 0.275 4.825 4.550 0.000 0.000 0.331 61 Y C 0.997 177.097 175.900 0.333 0.000 1.140 61 Y CA -1.151 57.057 58.100 0.180 0.000 1.166 61 Y CB 1.072 39.582 38.460 0.083 0.000 1.249 61 Y HN 0.545 nan 8.280 nan 0.000 0.479 62 N N 3.462 122.355 118.700 0.321 0.000 2.475 62 N HA 0.116 4.856 4.740 0.000 0.000 0.267 62 N C -1.849 173.830 175.510 0.280 0.000 1.169 62 N CA -1.185 52.117 53.050 0.420 0.000 0.947 62 N CB 0.984 39.608 38.487 0.229 0.000 1.061 62 N HN 0.238 nan 8.380 nan 0.000 0.466 63 P HA -0.224 nan 4.420 nan 0.000 0.216 63 P C 1.041 178.415 177.300 0.122 0.000 1.150 63 P CA 1.100 64.298 63.100 0.163 0.000 0.843 63 P CB 0.061 31.843 31.700 0.136 0.000 0.787 64 S N -1.446 114.329 115.700 0.125 0.000 2.481 64 S HA -0.010 4.460 4.470 0.000 0.000 0.231 64 S C 1.620 176.267 174.600 0.078 0.000 0.996 64 S CA 0.597 58.852 58.200 0.093 0.000 0.942 64 S CB -0.579 62.677 63.200 0.093 0.000 0.768 64 S HN 0.072 nan 8.310 nan 0.000 0.520 65 L N 0.081 121.357 121.223 0.088 0.000 2.920 65 L HA 0.342 4.682 4.340 0.000 0.000 0.257 65 L C 2.139 179.038 176.870 0.048 0.000 1.150 65 L CA -0.101 54.777 54.840 0.064 0.000 0.959 65 L CB -0.168 41.929 42.059 0.064 0.000 1.321 65 L HN 0.126 nan 8.230 nan 0.000 0.555 66 K N 1.443 121.882 120.400 0.065 0.000 2.211 66 K HA -0.175 4.145 4.320 0.000 0.000 0.204 66 K C 1.966 178.514 176.600 -0.086 0.000 1.047 66 K CA 1.804 58.079 56.287 -0.020 0.000 0.935 66 K CB 0.068 32.544 32.500 -0.040 0.000 0.728 66 K HN 0.389 nan 8.250 nan 0.000 0.452 67 S N 0.129 115.805 115.700 -0.040 0.000 2.474 67 S HA -0.076 4.394 4.470 0.000 0.000 0.235 67 S C 1.486 176.052 174.600 -0.057 0.000 0.997 67 S CA 0.550 58.721 58.200 -0.049 0.000 0.949 67 S CB -0.099 63.088 63.200 -0.023 0.000 0.766 67 S HN 0.438 nan 8.310 nan 0.000 0.517 68 R N -0.142 120.326 120.500 -0.054 0.000 2.521 68 R HA 0.460 4.800 4.340 0.000 0.000 0.289 68 R C -0.289 175.950 176.300 -0.102 0.000 0.936 68 R CA -0.142 55.916 56.100 -0.071 0.000 1.089 68 R CB 0.248 30.515 30.300 -0.055 0.000 1.348 68 R HN 0.477 nan 8.270 nan 0.000 0.536 69 L N -1.484 119.693 121.223 -0.076 0.000 2.370 69 L HA 0.766 5.106 4.340 0.000 0.000 0.266 69 L C -0.747 176.133 176.870 0.017 0.000 1.002 69 L CA -0.360 54.440 54.840 -0.067 0.000 0.818 69 L CB 2.612 44.645 42.059 -0.044 0.000 1.325 69 L HN -0.118 nan 8.230 nan 0.000 0.418 70 T N 1.824 116.413 114.554 0.059 0.000 2.864 70 T HA 0.805 5.155 4.350 0.000 0.000 0.299 70 T C -1.078 173.773 174.700 0.252 0.000 1.166 70 T CA 0.133 62.389 62.100 0.261 0.000 1.007 70 T CB 1.531 70.435 68.868 0.061 0.000 1.219 70 T HN 1.349 nan 8.240 nan 0.000 0.506 71 V N 0.354 120.485 119.914 0.361 0.000 3.155 71 V HA 1.076 5.196 4.120 0.000 0.000 0.313 71 V C -0.647 175.549 176.094 0.170 0.000 1.162 71 V CA -0.332 62.055 62.300 0.145 0.000 1.048 71 V CB 1.419 33.231 31.823 -0.018 0.000 1.092 71 V HN 1.456 nan 8.190 nan 0.000 0.447 72 S N -0.206 115.578 115.700 0.140 0.000 2.701 72 S HA 0.663 5.133 4.470 0.000 0.000 0.267 72 S C -1.507 173.099 174.600 0.009 0.000 1.034 72 S CA -0.732 57.530 58.200 0.104 0.000 0.867 72 S CB 1.439 64.722 63.200 0.137 0.000 1.123 72 S HN 1.742 nan 8.310 nan 0.000 0.470 73 K N 0.044 120.403 120.400 -0.069 0.000 2.597 73 K HA 0.599 4.919 4.320 0.000 0.000 0.282 73 K C -2.482 174.001 176.600 -0.196 0.000 0.975 73 K CA -0.455 55.697 56.287 -0.226 0.000 0.867 73 K CB 1.786 34.267 32.500 -0.031 0.000 1.465 73 K HN 0.702 nan 8.250 nan 0.000 0.417 74 D N 1.611 121.830 120.400 -0.302 0.000 2.432 74 D HA 0.124 4.764 4.640 0.000 0.000 0.265 74 D C 1.002 177.256 176.300 -0.076 0.000 1.160 74 D CA -0.147 53.774 54.000 -0.131 0.000 0.911 74 D CB 1.183 41.926 40.800 -0.094 0.000 1.052 74 D HN 0.628 nan 8.370 nan 0.000 0.508 75 T N -0.095 114.467 114.554 0.013 0.000 2.737 75 T HA -0.218 4.133 4.350 0.000 0.000 0.269 75 T C 1.767 176.477 174.700 0.016 0.000 1.040 75 T CA 1.641 63.788 62.100 0.077 0.000 1.142 75 T CB -0.313 68.624 68.868 0.115 0.000 0.861 75 T HN 0.170 nan 8.240 nan 0.000 0.456 76 S N 1.982 117.684 115.700 0.004 0.000 2.365 76 S HA -0.120 4.350 4.470 0.000 0.000 0.225 76 S C 2.026 176.600 174.600 -0.044 0.000 1.039 76 S CA 1.419 59.614 58.200 -0.007 0.000 1.033 76 S CB -0.536 62.667 63.200 0.005 0.000 0.887 76 S HN 0.607 nan 8.310 nan 0.000 0.447 77 N N 0.977 119.636 118.700 -0.068 0.000 2.336 77 N HA 0.062 4.802 4.740 0.000 0.000 0.189 77 N C -0.574 174.791 175.510 -0.241 0.000 1.113 77 N CA 0.151 53.137 53.050 -0.106 0.000 0.858 77 N CB -0.075 38.384 38.487 -0.047 0.000 0.970 77 N HN 0.378 nan 8.380 nan 0.000 0.471 78 N N 0.246 118.746 118.700 -0.334 0.000 2.776 78 N HA -0.183 4.557 4.740 0.000 0.000 0.249 78 N C -0.915 173.732 175.510 -1.437 0.000 1.111 78 N CA 0.620 53.162 53.050 -0.847 0.000 0.711 78 N CB -1.306 36.747 38.487 -0.724 0.000 1.065 78 N HN 0.422 nan 8.380 nan 0.000 0.556 79 Q N -0.180 119.229 119.800 -0.652 0.000 2.301 79 Q HA 0.822 5.162 4.340 0.000 0.000 0.267 79 Q C -0.717 175.135 176.000 -0.246 0.000 1.035 79 Q CA -0.754 54.816 55.803 -0.389 0.000 0.856 79 Q CB 2.170 30.870 28.738 -0.063 0.000 1.337 79 Q HN 0.299 nan 8.270 nan 0.000 0.450 80 A N 2.315 125.153 122.820 0.029 0.000 2.375 80 A HA 0.681 5.001 4.320 0.000 0.000 0.295 80 A C -1.258 176.589 177.584 0.439 0.000 1.066 80 A CA -0.572 51.541 52.037 0.126 0.000 0.722 80 A CB 0.506 19.722 19.000 0.360 0.000 1.206 80 A HN 0.663 nan 8.150 nan 0.000 0.435 81 F N 2.061 122.215 119.950 0.340 0.000 2.450 81 F HA 0.694 5.221 4.527 0.000 0.000 0.328 81 F C 0.221 176.045 175.800 0.041 0.000 1.068 81 F CA -1.305 56.813 58.000 0.197 0.000 1.007 81 F CB 1.326 40.368 39.000 0.071 0.000 1.251 81 F HN 0.311 nan 8.300 nan 0.000 0.492 82 L N 2.727 123.853 121.223 -0.163 0.000 2.491 82 L HA 0.432 4.772 4.340 0.000 0.000 0.267 82 L C -1.710 174.918 176.870 -0.404 0.000 0.971 82 L CA -0.334 54.153 54.840 -0.588 0.000 0.857 82 L CB 1.148 42.169 42.059 -1.729 0.000 1.226 82 L HN 0.692 nan 8.230 nan 0.000 0.408 83 N N 4.923 123.463 118.700 -0.268 0.000 2.399 83 N HA 0.679 5.419 4.740 0.000 0.000 0.295 83 N C -0.674 174.599 175.510 -0.395 0.000 1.048 83 N CA -0.212 52.648 53.050 -0.317 0.000 0.886 83 N CB 2.242 40.618 38.487 -0.185 0.000 1.185 83 N HN 0.624 nan 8.380 nan 0.000 0.487 84 M N 2.746 121.948 119.600 -0.665 0.000 2.204 84 M HA 0.498 4.978 4.480 0.000 0.000 0.293 84 M C -1.709 174.260 176.300 -0.553 0.000 0.994 84 M CA -0.568 54.348 55.300 -0.640 0.000 0.925 84 M CB 1.127 33.160 32.600 -0.944 0.000 1.577 84 M HN 0.415 nan 8.290 nan 0.000 0.439 85 M N 2.249 121.672 119.600 -0.295 0.000 2.471 85 M HA 0.466 4.946 4.480 0.000 0.000 0.309 85 M C 0.225 176.453 176.300 -0.121 0.000 1.186 85 M CA 0.513 55.698 55.300 -0.192 0.000 1.008 85 M CB 1.661 34.182 32.600 -0.131 0.000 1.551 85 M HN 0.843 nan 8.290 nan 0.000 0.477 86 T N 0.468 114.979 114.554 -0.071 0.000 3.110 86 T HA -0.069 4.282 4.350 0.000 0.000 0.445 86 T C -0.326 174.374 174.700 0.001 0.000 0.772 86 T CA -0.190 61.895 62.100 -0.026 0.000 2.271 86 T CB -2.017 66.837 68.868 -0.023 0.000 1.657 86 T HN 0.497 nan 8.240 nan 0.000 0.594 87 V N 2.137 122.073 119.914 0.037 0.000 2.637 87 V HA 0.345 4.465 4.120 0.000 0.000 0.296 87 V C 0.790 176.943 176.094 0.098 0.000 1.046 87 V CA -0.164 62.201 62.300 0.108 0.000 1.066 87 V CB 1.265 33.238 31.823 0.250 0.000 0.968 87 V HN 0.499 nan 8.190 nan 0.000 0.483 88 E N 1.769 122.035 120.200 0.110 0.000 2.281 88 E HA 0.383 4.733 4.350 0.000 0.000 0.262 88 E C 1.110 177.772 176.600 0.105 0.000 0.933 88 E CA 0.089 56.542 56.400 0.088 0.000 0.809 88 E CB 1.918 31.660 29.700 0.070 0.000 1.242 88 E HN 0.845 nan 8.360 nan 0.000 0.418 89 T N 0.239 114.843 114.554 0.083 0.000 2.450 89 T HA -0.327 4.023 4.350 0.000 0.000 0.250 89 T C 1.778 176.540 174.700 0.103 0.000 1.264 89 T CA 2.198 64.351 62.100 0.087 0.000 1.191 89 T CB -0.829 68.079 68.868 0.067 0.000 0.862 89 T HN 0.560 nan 8.240 nan 0.000 0.411 90 A N 2.584 125.459 122.820 0.092 0.000 2.001 90 A HA -0.322 3.998 4.320 0.000 0.000 0.224 90 A C 2.052 179.708 177.584 0.120 0.000 1.203 90 A CA 2.610 54.703 52.037 0.093 0.000 0.667 90 A CB -1.335 17.713 19.000 0.081 0.000 0.823 90 A HN 0.642 nan 8.150 nan 0.000 0.473 91 D N -0.941 119.553 120.400 0.158 0.000 2.219 91 D HA -0.003 4.637 4.640 0.000 0.000 0.205 91 D C 1.170 177.640 176.300 0.284 0.000 0.970 91 D CA 1.212 55.358 54.000 0.244 0.000 0.851 91 D CB -0.651 40.333 40.800 0.308 0.000 0.943 91 D HN 0.384 nan 8.370 nan 0.000 0.488 92 T N 0.151 114.822 114.554 0.194 0.000 2.778 92 T HA 0.335 4.685 4.350 0.000 0.000 0.282 92 T C -0.183 174.607 174.700 0.151 0.000 0.983 92 T CA 0.414 62.608 62.100 0.158 0.000 1.193 92 T CB -0.256 68.686 68.868 0.124 0.000 0.938 92 T HN 0.185 nan 8.240 nan 0.000 0.523 93 A N 4.804 127.742 122.820 0.198 0.000 2.410 93 A HA 0.558 4.878 4.320 0.000 0.000 0.300 93 A C -0.758 176.871 177.584 0.076 0.000 1.077 93 A CA -0.799 51.278 52.037 0.067 0.000 0.610 93 A CB 0.506 19.464 19.000 -0.070 0.000 1.371 93 A HN 1.049 nan 8.150 nan 0.000 0.510 94 I N -1.234 119.310 120.570 -0.044 0.000 2.342 94 I HA 0.659 4.829 4.170 0.000 0.000 0.291 94 I C -1.315 174.696 176.117 -0.175 0.000 1.010 94 I CA -0.323 60.928 61.300 -0.080 0.000 1.308 94 I CB 0.428 38.314 38.000 -0.190 0.000 1.400 94 I HN 0.476 nan 8.210 nan 0.000 0.488 95 Y N 5.578 125.823 120.300 -0.092 0.000 2.328 95 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 95 Y C -0.594 175.366 175.900 0.101 0.000 1.008 95 Y CA -0.322 57.837 58.100 0.098 0.000 1.129 95 Y CB 1.238 39.783 38.460 0.142 0.000 1.185 95 Y HN 0.423 nan 8.280 nan 0.000 0.476 96 Y N 1.867 122.380 120.300 0.354 0.000 2.360 96 Y HA 0.468 5.018 4.550 0.000 0.000 0.337 96 Y C 0.210 176.129 175.900 0.031 0.000 1.039 96 Y CA -1.568 56.675 58.100 0.239 0.000 1.109 96 Y CB 1.168 39.772 38.460 0.239 0.000 1.201 96 Y HN 0.698 nan 8.280 nan 0.000 0.458 97 c N 1.841 120.352 118.600 -0.149 0.000 2.319 97 c HA 0.981 5.551 4.570 0.000 0.000 0.335 97 c C -0.124 173.659 174.090 -0.511 0.000 1.274 97 c CA -0.488 55.303 56.329 -0.898 0.000 1.806 97 c CB -0.591 41.194 42.510 -1.208 0.000 2.329 97 c HN 1.001 nan 8.230 nan 0.000 0.524 98 A N 4.750 127.176 122.820 -0.657 0.000 2.408 98 A HA 0.547 4.867 4.320 0.000 0.000 0.295 98 A C -0.617 176.626 177.584 -0.568 0.000 1.040 98 A CA -0.239 51.417 52.037 -0.636 0.000 0.707 98 A CB 1.146 19.453 19.000 -1.156 0.000 1.235 98 A HN 0.947 nan 8.150 nan 0.000 0.418 99 Q N 2.077 121.597 119.800 -0.468 0.000 2.276 99 Q HA 0.279 4.619 4.340 0.000 0.000 0.267 99 Q C -0.183 175.515 176.000 -0.504 0.000 1.135 99 Q CA 0.387 55.831 55.803 -0.598 0.000 0.910 99 Q CB 0.329 28.612 28.738 -0.757 0.000 1.271 99 Q HN 0.817 nan 8.270 nan 0.000 0.417 100 S N 1.993 117.412 115.700 -0.468 0.000 2.638 100 S HA 0.941 5.411 4.470 0.000 0.000 0.298 100 S C -0.834 173.632 174.600 -0.223 0.000 1.111 100 S CA -0.708 57.300 58.200 -0.320 0.000 1.027 100 S CB 2.129 65.138 63.200 -0.317 0.000 1.064 100 S HN 0.685 nan 8.310 nan 0.000 0.525 101 A N 1.158 123.933 122.820 -0.075 0.000 2.530 101 A HA 0.536 4.856 4.320 0.000 0.000 0.297 101 A C -1.025 176.580 177.584 0.034 0.000 1.059 101 A CA -0.751 51.282 52.037 -0.006 0.000 0.782 101 A CB 0.473 19.400 19.000 -0.121 0.000 1.301 101 A HN 0.800 nan 8.150 nan 0.000 0.394 102 I N 3.239 123.851 120.570 0.068 0.000 2.347 102 I HA 0.119 4.289 4.170 0.000 0.000 0.294 102 I C 1.426 177.516 176.117 -0.045 0.000 1.090 102 I CA -0.027 61.278 61.300 0.008 0.000 1.314 102 I CB 1.054 39.038 38.000 -0.027 0.000 1.423 102 I HN 0.832 nan 8.210 nan 0.000 0.503 103 T N 3.402 117.932 114.554 -0.041 0.000 2.698 103 T HA -0.011 4.339 4.350 0.000 0.000 0.260 103 T C 0.753 175.423 174.700 -0.049 0.000 1.044 103 T CA 0.916 62.986 62.100 -0.049 0.000 1.149 103 T CB 0.139 68.983 68.868 -0.041 0.000 0.864 103 T HN 0.609 nan 8.240 nan 0.000 0.419 104 S N -1.167 114.508 115.700 -0.041 0.000 2.790 104 S HA 0.361 4.831 4.470 0.000 0.000 0.292 104 S C 1.318 175.896 174.600 -0.035 0.000 1.197 104 S CA -0.567 57.610 58.200 -0.038 0.000 0.851 104 S CB 1.145 64.326 63.200 -0.032 0.000 1.217 104 S HN 0.027 nan 8.310 nan 0.000 0.526 105 V N 1.629 121.524 119.914 -0.031 0.000 2.311 105 V HA -0.252 3.868 4.120 0.000 0.000 0.256 105 V C 2.169 178.246 176.094 -0.029 0.000 1.077 105 V CA 2.662 64.945 62.300 -0.029 0.000 1.067 105 V CB -1.603 30.205 31.823 -0.024 0.000 0.659 105 V HN 1.067 nan 8.190 nan 0.000 0.451 106 T N -4.077 110.461 114.554 -0.026 0.000 3.004 106 T HA 0.167 4.517 4.350 0.000 0.000 0.266 106 T C 0.017 174.703 174.700 -0.023 0.000 0.986 106 T CA -0.215 61.870 62.100 -0.025 0.000 0.902 106 T CB 0.049 68.904 68.868 -0.022 0.000 1.118 106 T HN 0.453 nan 8.240 nan 0.000 0.522 107 D N 2.199 122.584 120.400 -0.024 0.000 2.280 107 D HA 0.582 5.222 4.640 0.000 0.000 0.243 107 D C -0.725 175.564 176.300 -0.017 0.000 1.129 107 D CA -0.065 53.922 54.000 -0.023 0.000 0.848 107 D CB 1.432 42.216 40.800 -0.027 0.000 1.107 107 D HN 0.173 nan 8.370 nan 0.000 0.471 108 S N 0.593 116.287 115.700 -0.009 0.000 2.614 108 S HA 0.662 5.132 4.470 0.000 0.000 0.259 108 S C -1.473 173.132 174.600 0.009 0.000 1.118 108 S CA -0.488 57.720 58.200 0.012 0.000 1.065 108 S CB 0.241 63.461 63.200 0.033 0.000 1.121 108 S HN 0.627 nan 8.310 nan 0.000 0.458 109 A N 4.173 126.990 122.820 -0.005 0.000 2.602 109 A HA 0.754 5.074 4.320 0.000 0.000 0.290 109 A C -0.924 176.634 177.584 -0.044 0.000 1.114 109 A CA -0.852 51.180 52.037 -0.008 0.000 0.683 109 A CB 1.162 20.158 19.000 -0.006 0.000 1.281 109 A HN 0.719 nan 8.150 nan 0.000 0.416 110 M N 1.898 121.487 119.600 -0.018 0.000 3.011 110 M HA 0.118 4.598 4.480 0.000 0.000 0.292 110 M C 0.135 176.407 176.300 -0.047 0.000 1.440 110 M CA -0.091 55.144 55.300 -0.108 0.000 1.552 110 M CB -0.597 31.882 32.600 -0.201 0.000 1.187 110 M HN 0.843 nan 8.290 nan 0.000 0.520 111 D N 1.237 121.515 120.400 -0.204 0.000 2.191 111 D HA -0.175 4.465 4.640 0.000 0.000 0.190 111 D C -0.261 175.665 176.300 -0.624 0.000 1.007 111 D CA 1.886 55.632 54.000 -0.424 0.000 0.865 111 D CB 0.116 40.589 40.800 -0.544 0.000 0.929 111 D HN 0.606 nan 8.370 nan 0.000 0.447 112 H N -2.795 116.289 119.070 0.022 0.000 2.947 112 H HA 0.333 4.889 4.556 0.000 0.000 0.354 112 H C -0.741 174.677 175.328 0.151 0.000 1.085 112 H CA -1.095 55.025 56.048 0.120 0.000 1.253 112 H CB 0.834 30.612 29.762 0.026 0.000 1.757 112 H HN -0.053 nan 8.280 nan 0.000 0.523 113 W N 1.747 123.076 121.300 0.048 0.000 2.090 113 W HA 0.738 5.398 4.660 0.000 0.000 0.609 113 W C 0.587 177.161 176.519 0.091 0.000 1.671 113 W CA -0.283 57.083 57.345 0.035 0.000 1.756 113 W CB 0.155 29.621 29.460 0.010 0.000 2.998 113 W HN 0.730 nan 8.180 nan 0.000 0.761 114 G N -0.890 108.180 108.800 0.449 0.000 2.703 114 G HA2 0.295 4.255 3.960 0.000 0.000 0.294 114 G HA3 0.295 4.255 3.960 0.000 0.000 0.294 114 G C -1.589 173.522 174.900 0.352 0.000 1.451 114 G CA -0.954 44.328 45.100 0.304 0.000 0.869 114 G HN 0.132 nan 8.290 nan 0.000 0.516 115 Q N 1.023 120.953 119.800 0.216 0.000 2.320 115 Q HA 0.213 4.553 4.340 0.000 0.000 0.262 115 Q C 1.170 177.187 176.000 0.028 0.000 1.225 115 Q CA 0.280 56.172 55.803 0.147 0.000 0.916 115 Q CB 0.534 29.326 28.738 0.091 0.000 1.417 115 Q HN 0.796 nan 8.270 nan 0.000 0.462 116 G N 2.811 111.487 108.800 -0.208 0.000 2.583 116 G HA2 -0.059 3.902 3.960 0.000 0.000 0.230 116 G HA3 -0.059 3.902 3.960 0.000 0.000 0.230 116 G C -0.038 174.745 174.900 -0.195 0.000 1.249 116 G CA -0.125 44.664 45.100 -0.518 0.000 0.857 116 G HN 0.448 nan 8.290 nan 0.000 0.569 117 T N 0.136 114.645 114.554 -0.075 0.000 2.907 117 T HA 0.473 4.823 4.350 0.000 0.000 0.284 117 T C 0.323 175.021 174.700 -0.004 0.000 1.004 117 T CA -0.219 61.877 62.100 -0.006 0.000 1.063 117 T CB 0.874 69.775 68.868 0.055 0.000 0.992 117 T HN 0.377 nan 8.240 nan 0.000 0.483 118 S N 2.457 118.143 115.700 -0.024 0.000 2.420 118 S HA 0.434 4.904 4.470 0.000 0.000 0.313 118 S C -0.392 174.174 174.600 -0.056 0.000 1.079 118 S CA -0.589 57.599 58.200 -0.019 0.000 1.104 118 S CB 0.459 63.639 63.200 -0.033 0.000 0.969 118 S HN 0.506 nan 8.310 nan 0.000 0.471 119 V N 5.092 124.979 119.914 -0.044 0.000 2.364 119 V HA 0.368 4.488 4.120 0.000 0.000 0.272 119 V C 0.268 176.310 176.094 -0.087 0.000 1.036 119 V CA -0.361 61.809 62.300 -0.217 0.000 0.880 119 V CB 1.309 32.794 31.823 -0.564 0.000 0.991 119 V HN 0.788 nan 8.190 nan 0.000 0.460 120 T N 4.727 119.231 114.554 -0.082 0.000 2.797 120 T HA 0.552 4.902 4.350 0.000 0.000 0.279 120 T C -0.315 174.412 174.700 0.046 0.000 0.991 120 T CA -0.422 61.681 62.100 0.005 0.000 0.979 120 T CB 1.680 70.534 68.868 -0.023 0.000 0.943 120 T HN 0.329 nan 8.240 nan 0.000 0.444 121 V N 2.881 122.860 119.914 0.107 0.000 2.313 121 V HA 0.788 4.908 4.120 0.000 0.000 0.278 121 V C -0.022 176.173 176.094 0.168 0.000 1.017 121 V CA -0.547 61.825 62.300 0.120 0.000 0.823 121 V CB 0.748 32.634 31.823 0.105 0.000 1.010 121 V HN 0.959 nan 8.190 nan 0.000 0.443 122 S N 2.676 118.480 115.700 0.172 0.000 2.579 122 S HA 0.279 4.749 4.470 0.000 0.000 0.290 122 S C 0.899 175.432 174.600 -0.112 0.000 1.123 122 S CA 0.112 58.340 58.200 0.047 0.000 0.894 122 S CB 1.848 65.080 63.200 0.052 0.000 1.095 122 S HN 0.686 nan 8.310 nan 0.000 0.450 123 S N 2.911 118.509 115.700 -0.169 0.000 2.387 123 S HA 0.027 4.497 4.470 0.000 0.000 0.230 123 S C 1.401 175.825 174.600 -0.293 0.000 1.035 123 S CA 0.963 59.058 58.200 -0.175 0.000 1.014 123 S CB -1.055 62.056 63.200 -0.147 0.000 0.836 123 S HN 1.539 nan 8.310 nan 0.000 0.466 124 A N 1.816 124.291 122.820 -0.576 0.000 2.642 124 A HA 0.394 4.714 4.320 0.000 0.000 0.228 124 A C 0.521 177.800 177.584 -0.509 0.000 1.045 124 A CA 0.546 52.087 52.037 -0.827 0.000 0.760 124 A CB -0.366 17.457 19.000 -1.962 0.000 0.958 124 A HN 0.791 nan 8.150 nan 0.000 0.505 125 A N 1.669 124.327 122.820 -0.270 0.000 2.322 125 A HA 0.721 5.041 4.320 0.000 0.000 0.327 125 A C 0.499 178.127 177.584 0.073 0.000 1.134 125 A CA -0.101 51.904 52.037 -0.052 0.000 0.831 125 A CB 0.265 19.240 19.000 -0.042 0.000 1.288 125 A HN 1.230 nan 8.150 nan 0.000 0.472 126 T N 2.467 117.100 114.554 0.133 0.000 2.704 126 T HA 0.322 4.672 4.350 0.000 0.000 0.271 126 T C 0.337 175.129 174.700 0.153 0.000 1.000 126 T CA 1.190 63.405 62.100 0.192 0.000 1.216 126 T CB -1.044 67.912 68.868 0.147 0.000 0.961 126 T HN 0.907 nan 8.240 nan 0.000 0.515 127 T N 2.038 116.690 114.554 0.163 0.000 2.906 127 T HA 0.501 4.851 4.350 0.000 0.000 0.302 127 T C -3.123 171.565 174.700 -0.020 0.000 1.002 127 T CA -2.422 59.720 62.100 0.071 0.000 0.988 127 T CB 1.586 70.473 68.868 0.031 0.000 0.972 127 T HN 0.089 nan 8.240 nan 0.000 0.447 128 P HA 0.236 nan 4.420 nan 0.000 0.268 128 P C -2.185 175.067 177.300 -0.080 0.000 1.205 128 P CA -0.934 62.170 63.100 0.007 0.000 0.771 128 P CB 0.029 31.770 31.700 0.068 0.000 0.858 129 P HA 0.192 nan 4.420 nan 0.000 0.293 129 P C -0.971 176.265 177.300 -0.106 0.000 1.304 129 P CA -0.328 62.724 63.100 -0.080 0.000 0.767 129 P CB 0.830 32.430 31.700 -0.166 0.000 1.247 130 S N -0.562 115.037 115.700 -0.168 0.000 2.756 130 S HA 0.307 4.777 4.470 0.000 0.000 0.303 130 S C -0.476 173.786 174.600 -0.562 0.000 1.135 130 S CA -0.677 57.345 58.200 -0.298 0.000 1.066 130 S CB 1.017 64.057 63.200 -0.266 0.000 1.008 130 S HN 0.398 nan 8.310 nan 0.000 0.482 131 V N 5.201 124.874 119.914 -0.403 0.000 2.509 131 V HA 0.606 4.726 4.120 0.000 0.000 0.284 131 V C -1.796 174.144 176.094 -0.257 0.000 1.047 131 V CA -0.130 61.963 62.300 -0.346 0.000 0.952 131 V CB 0.560 32.272 31.823 -0.185 0.000 0.988 131 V HN 0.763 nan 8.190 nan 0.000 0.469 132 Y N 7.010 127.307 120.300 -0.005 0.000 2.331 132 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 132 Y C -2.231 173.672 175.900 0.005 0.000 0.960 132 Y CA -3.429 54.673 58.100 0.004 0.000 1.130 132 Y CB 1.793 40.261 38.460 0.012 0.000 1.164 132 Y HN 0.509 nan 8.280 nan 0.000 0.458 133 P HA 0.188 nan 4.420 nan 0.000 0.276 133 P C -0.798 176.559 177.300 0.095 0.000 1.253 133 P CA -0.005 63.159 63.100 0.108 0.000 0.766 133 P CB 1.005 32.765 31.700 0.100 0.000 0.845 134 L N 3.103 124.372 121.223 0.077 0.000 2.288 134 L HA 0.532 4.872 4.340 0.000 0.000 0.283 134 L C 0.907 177.774 176.870 -0.005 0.000 1.072 134 L CA -0.727 54.141 54.840 0.046 0.000 0.862 134 L CB 0.640 42.729 42.059 0.049 0.000 1.245 134 L HN 0.311 nan 8.230 nan 0.000 0.432 135 A N 4.106 126.926 122.820 0.001 0.000 2.302 135 A HA 0.627 4.947 4.320 0.000 0.000 0.285 135 A C -1.230 176.353 177.584 -0.002 0.000 1.105 135 A CA -1.203 50.817 52.037 -0.029 0.000 0.816 135 A CB 0.434 19.485 19.000 0.085 0.000 1.067 135 A HN 0.594 nan 8.150 nan 0.000 0.489 136 P HA -0.063 nan 4.420 nan 0.000 0.216 136 P C 1.210 178.544 177.300 0.056 0.000 1.157 136 P CA 2.330 65.451 63.100 0.035 0.000 0.880 136 P CB 0.003 31.762 31.700 0.098 0.000 0.791 137 G N -1.564 107.290 108.800 0.090 0.000 2.588 137 G HA2 -0.309 3.652 3.960 0.000 0.000 0.273 137 G HA3 -0.309 3.652 3.960 0.000 0.000 0.273 137 G C 1.053 175.989 174.900 0.059 0.000 1.211 137 G CA 0.261 45.403 45.100 0.070 0.000 0.958 137 G HN 0.200 nan 8.290 nan 0.000 0.543 138 S N 2.100 117.824 115.700 0.040 0.000 2.776 138 S HA 0.439 4.910 4.470 0.000 0.000 0.242 138 S C 0.546 175.166 174.600 0.033 0.000 0.977 138 S CA 1.709 59.928 58.200 0.032 0.000 0.985 138 S CB -0.849 62.364 63.200 0.022 0.000 0.782 138 S HN 1.863 nan 8.310 nan 0.000 0.542 139 A N 0.483 123.331 122.820 0.046 0.000 2.540 139 A HA 0.801 5.121 4.320 0.000 0.000 0.297 139 A C -1.068 176.557 177.584 0.069 0.000 1.056 139 A CA -0.342 51.723 52.037 0.046 0.000 0.700 139 A CB 1.223 20.246 19.000 0.038 0.000 1.280 139 A HN 0.457 nan 8.150 nan 0.000 0.398 140 A N 1.445 124.301 122.820 0.059 0.000 2.491 140 A HA 0.652 4.972 4.320 0.000 0.000 0.293 140 A C -0.094 177.516 177.584 0.044 0.000 1.047 140 A CA 0.075 52.155 52.037 0.071 0.000 0.735 140 A CB 0.832 19.868 19.000 0.059 0.000 1.281 140 A HN 1.722 nan 8.150 nan 0.000 0.398 141 Q N 0.168 119.999 119.800 0.051 0.000 2.362 141 Q HA -0.215 4.125 4.340 0.000 0.000 0.220 141 Q C 0.939 176.953 176.000 0.024 0.000 0.713 141 Q CA 2.304 58.125 55.803 0.030 0.000 1.345 141 Q CB -2.130 26.612 28.738 0.008 0.000 1.570 141 Q HN 1.352 nan 8.270 nan 0.000 0.701 142 T N -2.767 111.805 114.554 0.029 0.000 3.188 142 T HA 0.308 4.658 4.350 0.000 0.000 0.250 142 T C 0.202 174.915 174.700 0.021 0.000 1.077 142 T CA 0.349 62.462 62.100 0.021 0.000 0.967 142 T CB 0.162 69.042 68.868 0.021 0.000 1.006 142 T HN 0.238 nan 8.240 nan 0.000 0.552 143 N N -0.108 118.607 118.700 0.026 0.000 2.519 143 N HA 0.324 5.064 4.740 0.000 0.000 0.291 143 N C 0.378 175.901 175.510 0.023 0.000 1.107 143 N CA -0.412 52.651 53.050 0.021 0.000 0.904 143 N CB 1.898 40.399 38.487 0.023 0.000 1.500 143 N HN -0.105 nan 8.380 nan 0.000 0.510 144 S N 1.894 117.602 115.700 0.013 0.000 2.423 144 S HA 0.104 4.574 4.470 0.000 0.000 0.231 144 S C 0.535 175.142 174.600 0.010 0.000 1.014 144 S CA 0.920 59.127 58.200 0.012 0.000 0.965 144 S CB -0.062 63.141 63.200 0.006 0.000 0.785 144 S HN 0.561 nan 8.310 nan 0.000 0.495 145 M N 2.246 121.848 119.600 0.003 0.000 2.325 145 M HA 0.349 4.829 4.480 0.000 0.000 0.305 145 M C -1.033 175.258 176.300 -0.014 0.000 1.047 145 M CA -0.545 54.749 55.300 -0.010 0.000 0.981 145 M CB 0.641 33.228 32.600 -0.023 0.000 1.307 145 M HN -0.217 nan 8.290 nan 0.000 0.418 146 V N 2.254 122.173 119.914 0.007 0.000 2.479 146 V HA 0.135 4.255 4.120 0.000 0.000 0.281 146 V C 0.870 176.925 176.094 -0.066 0.000 1.031 146 V CA 0.163 62.469 62.300 0.010 0.000 1.038 146 V CB 0.447 32.332 31.823 0.103 0.000 0.981 146 V HN 0.640 nan 8.190 nan 0.000 0.478 147 T N 7.425 121.924 114.554 -0.091 0.000 2.780 147 T HA 0.536 4.886 4.350 0.000 0.000 0.294 147 T C -0.109 174.465 174.700 -0.210 0.000 0.949 147 T CA -0.121 61.885 62.100 -0.155 0.000 1.074 147 T CB 0.561 69.360 68.868 -0.114 0.000 0.910 147 T HN 0.362 nan 8.240 nan 0.000 0.501 148 L N 2.172 123.200 121.223 -0.326 0.000 2.334 148 L HA 0.811 5.151 4.340 0.000 0.000 0.270 148 L C 0.784 177.539 176.870 -0.192 0.000 1.018 148 L CA -0.609 53.996 54.840 -0.391 0.000 0.811 148 L CB 1.651 43.333 42.059 -0.629 0.000 1.271 148 L HN 0.753 nan 8.230 nan 0.000 0.443 149 G N -0.395 108.386 108.800 -0.032 0.000 2.658 149 G HA2 0.556 4.516 3.960 0.000 0.000 0.292 149 G HA3 0.556 4.516 3.960 0.000 0.000 0.292 149 G C -1.951 173.113 174.900 0.274 0.000 1.320 149 G CA -0.335 44.852 45.100 0.145 0.000 0.933 149 G HN 0.648 nan 8.290 nan 0.000 0.476 150 c N 1.622 120.369 118.600 0.245 0.000 3.140 150 c HA 0.479 5.049 4.570 0.000 0.000 0.374 150 c C -0.735 173.387 174.090 0.054 0.000 1.055 150 c CA -0.828 55.565 56.329 0.107 0.000 1.315 150 c CB -0.708 41.755 42.510 -0.078 0.000 1.732 150 c HN 0.831 nan 8.230 nan 0.000 0.532 151 L N 5.572 126.831 121.223 0.061 0.000 2.397 151 L HA 0.752 5.092 4.340 0.000 0.000 0.271 151 L C -0.347 176.509 176.870 -0.024 0.000 1.148 151 L CA 0.488 55.357 54.840 0.049 0.000 0.825 151 L CB 1.517 43.636 42.059 0.100 0.000 1.117 151 L HN 0.511 nan 8.230 nan 0.000 0.456 152 V N 5.374 125.288 119.914 0.000 0.000 2.398 152 V HA 0.436 4.556 4.120 0.000 0.000 0.282 152 V C -0.091 176.069 176.094 0.109 0.000 1.014 152 V CA -0.814 61.474 62.300 -0.020 0.000 0.838 152 V CB 1.040 32.853 31.823 -0.016 0.000 1.018 152 V HN 0.739 nan 8.190 nan 0.000 0.432 153 K N 2.395 122.787 120.400 -0.013 0.000 2.185 153 K HA 0.668 4.988 4.320 0.000 0.000 0.240 153 K C 0.879 177.531 176.600 0.086 0.000 0.983 153 K CA -0.014 56.296 56.287 0.038 0.000 0.873 153 K CB 1.662 34.154 32.500 -0.013 0.000 1.118 153 K HN 0.973 nan 8.250 nan 0.000 0.441 154 G N 2.800 111.611 108.800 0.018 0.000 2.334 154 G HA2 -0.257 3.703 3.960 0.000 0.000 0.279 154 G HA3 -0.257 3.703 3.960 0.000 0.000 0.279 154 G C -0.807 174.105 174.900 0.020 0.000 0.918 154 G CA 1.176 46.261 45.100 -0.027 0.000 1.314 154 G HN 0.555 nan 8.290 nan 0.000 0.463 155 Y N -1.777 118.496 120.300 -0.046 0.000 2.499 155 Y HA 0.793 5.343 4.550 0.000 0.000 0.347 155 Y C 0.433 176.341 175.900 0.013 0.000 0.987 155 Y CA -2.274 55.765 58.100 -0.103 0.000 1.044 155 Y CB 1.199 39.510 38.460 -0.248 0.000 1.245 155 Y HN 0.024 nan 8.280 nan 0.000 0.461 156 F N 2.253 122.164 119.950 -0.066 0.000 2.289 156 F HA 0.475 5.002 4.527 0.000 0.000 0.280 156 F C -1.903 173.979 175.800 0.138 0.000 1.045 156 F CA -1.088 56.814 58.000 -0.163 0.000 1.236 156 F CB -0.749 38.159 39.000 -0.153 0.000 1.116 156 F HN 0.361 nan 8.300 nan 0.000 0.550 157 P HA -0.035 nan 4.420 nan 0.000 0.252 157 P C 0.411 177.889 177.300 0.296 0.000 1.183 157 P CA 0.617 63.806 63.100 0.147 0.000 0.973 157 P CB 0.218 32.139 31.700 0.369 0.000 0.990 158 E N 6.094 126.434 120.200 0.234 0.000 2.200 158 E HA -0.194 4.156 4.350 0.000 0.000 0.211 158 E C -1.075 175.622 176.600 0.161 0.000 1.048 158 E CA 1.397 57.914 56.400 0.195 0.000 0.851 158 E CB -1.726 27.918 29.700 -0.095 0.000 0.747 158 E HN 0.417 nan 8.360 nan 0.000 0.462 159 P HA 0.011 nan 4.420 nan 0.000 0.265 159 P C -1.042 176.297 177.300 0.065 0.000 1.222 159 P CA 0.336 63.468 63.100 0.053 0.000 0.767 159 P CB 1.144 32.849 31.700 0.008 0.000 0.801 160 V N 4.405 124.310 119.914 -0.014 0.000 2.711 160 V HA 0.328 4.448 4.120 0.000 0.000 0.304 160 V C -0.246 175.783 176.094 -0.108 0.000 1.097 160 V CA -0.324 61.903 62.300 -0.122 0.000 0.906 160 V CB 2.466 34.023 31.823 -0.442 0.000 1.015 160 V HN 0.657 nan 8.190 nan 0.000 0.427 161 T N 3.571 118.062 114.554 -0.105 0.000 2.922 161 T HA 0.676 5.026 4.350 0.000 0.000 0.285 161 T C -0.375 174.251 174.700 -0.123 0.000 1.005 161 T CA -0.563 61.483 62.100 -0.091 0.000 1.061 161 T CB 1.796 70.620 68.868 -0.073 0.000 1.007 161 T HN 1.212 nan 8.240 nan 0.000 0.502 162 V N 2.176 122.024 119.914 -0.110 0.000 2.498 162 V HA 0.623 4.743 4.120 0.000 0.000 0.283 162 V C -0.486 175.504 176.094 -0.173 0.000 1.015 162 V CA -0.266 61.930 62.300 -0.173 0.000 0.867 162 V CB 1.072 32.815 31.823 -0.133 0.000 1.025 162 V HN 1.326 nan 8.190 nan 0.000 0.441 163 T N 1.975 116.392 114.554 -0.229 0.000 2.912 163 T HA 0.668 5.018 4.350 0.000 0.000 0.288 163 T C -0.972 173.583 174.700 -0.242 0.000 1.030 163 T CA -0.513 61.506 62.100 -0.136 0.000 1.020 163 T CB 1.711 70.548 68.868 -0.052 0.000 1.056 163 T HN 0.692 nan 8.240 nan 0.000 0.480 164 W N 2.056 123.357 121.300 0.002 0.000 2.298 164 W HA 0.504 5.164 4.660 0.000 0.000 0.327 164 W C 0.048 176.573 176.519 0.010 0.000 0.988 164 W CA -0.375 56.972 57.345 0.003 0.000 1.448 164 W CB 0.260 29.720 29.460 -0.000 0.000 1.243 164 W HN 0.783 nan 8.180 nan 0.000 0.388 165 N N 2.241 121.070 118.700 0.215 0.000 2.729 165 N HA -0.209 4.531 4.740 0.000 0.000 0.259 165 N C 0.278 175.846 175.510 0.096 0.000 1.119 165 N CA 1.300 54.444 53.050 0.156 0.000 0.679 165 N CB -1.499 37.102 38.487 0.189 0.000 0.892 165 N HN 0.469 nan 8.380 nan 0.000 0.558 166 S N -1.745 113.986 115.700 0.051 0.000 3.319 166 S HA -0.183 4.287 4.470 0.000 0.000 0.319 166 S C 1.054 175.678 174.600 0.039 0.000 1.236 166 S CA 2.176 60.395 58.200 0.032 0.000 0.964 166 S CB -1.477 61.742 63.200 0.031 0.000 1.040 166 S HN 1.907 nan 8.310 nan 0.000 0.620 167 G N -0.497 108.338 108.800 0.060 0.000 2.255 167 G HA2 -0.179 3.781 3.960 0.000 0.000 0.239 167 G HA3 -0.179 3.781 3.960 0.000 0.000 0.239 167 G C 0.496 175.437 174.900 0.068 0.000 1.083 167 G CA 0.754 45.892 45.100 0.062 0.000 0.826 167 G HN 1.426 nan 8.290 nan 0.000 0.493 168 S N -1.201 114.553 115.700 0.091 0.000 2.655 168 S HA 0.402 4.872 4.470 0.000 0.000 0.231 168 S C 1.003 175.651 174.600 0.080 0.000 1.044 168 S CA 0.123 58.369 58.200 0.076 0.000 0.910 168 S CB 0.216 63.462 63.200 0.077 0.000 0.833 168 S HN 0.554 nan 8.310 nan 0.000 0.581 169 L N 3.414 124.704 121.223 0.111 0.000 2.456 169 L HA 0.324 4.664 4.340 0.000 0.000 0.277 169 L C 1.254 178.180 176.870 0.093 0.000 1.124 169 L CA 0.115 55.001 54.840 0.078 0.000 0.880 169 L CB 1.129 43.227 42.059 0.064 0.000 1.192 169 L HN 0.622 nan 8.230 nan 0.000 0.463 170 S N -0.514 115.216 115.700 0.050 0.000 3.039 170 S HA 0.133 4.603 4.470 0.000 0.000 0.251 170 S C 0.793 175.409 174.600 0.026 0.000 1.064 170 S CA -0.311 57.924 58.200 0.059 0.000 0.822 170 S CB 0.160 63.389 63.200 0.049 0.000 0.802 170 S HN 0.417 nan 8.310 nan 0.000 0.519 171 S N 1.706 117.409 115.700 0.006 0.000 2.544 171 S HA 0.469 4.939 4.470 0.000 0.000 0.290 171 S C 1.052 175.628 174.600 -0.039 0.000 1.276 171 S CA 0.743 58.939 58.200 -0.007 0.000 1.075 171 S CB 0.112 63.306 63.200 -0.010 0.000 0.849 171 S HN 1.500 nan 8.310 nan 0.000 0.494 172 G N 2.171 110.957 108.800 -0.023 0.000 2.149 172 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 172 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 172 G C -0.177 174.648 174.900 -0.124 0.000 1.018 172 G CA -0.125 44.928 45.100 -0.079 0.000 0.728 172 G HN 0.719 nan 8.290 nan 0.000 0.508 173 V N 1.022 120.945 119.914 0.014 0.000 2.417 173 V HA 0.522 4.642 4.120 0.000 0.000 0.291 173 V C 0.072 176.349 176.094 0.305 0.000 1.024 173 V CA -0.749 61.592 62.300 0.069 0.000 0.861 173 V CB 1.556 33.453 31.823 0.123 0.000 0.985 173 V HN 0.411 nan 8.190 nan 0.000 0.436 174 H N 2.608 121.683 119.070 0.008 0.000 2.708 174 H HA 0.394 4.950 4.556 0.000 0.000 0.320 174 H C -0.273 175.040 175.328 -0.026 0.000 0.991 174 H CA -0.642 55.326 56.048 -0.134 0.000 1.243 174 H CB 1.715 31.293 29.762 -0.307 0.000 1.446 174 H HN 0.681 nan 8.280 nan 0.000 0.502 175 T N 1.850 116.432 114.554 0.047 0.000 3.029 175 T HA 0.269 4.619 4.350 0.000 0.000 0.346 175 T C 0.110 174.841 174.700 0.052 0.000 1.211 175 T CA -0.774 61.412 62.100 0.142 0.000 1.009 175 T CB -0.483 68.448 68.868 0.105 0.000 1.084 175 T HN 0.131 nan 8.240 nan 0.000 0.536 176 F N 3.833 123.833 119.950 0.083 0.000 2.586 176 F HA 0.302 4.829 4.527 0.000 0.000 0.335 176 F C -1.182 174.636 175.800 0.031 0.000 1.210 176 F CA -1.735 56.296 58.000 0.051 0.000 1.359 176 F CB -0.043 38.995 39.000 0.063 0.000 1.142 176 F HN 0.383 nan 8.300 nan 0.000 0.606 177 P HA 0.224 nan 4.420 nan 0.000 0.275 177 P C -0.974 176.374 177.300 0.081 0.000 1.227 177 P CA -0.344 62.806 63.100 0.082 0.000 0.781 177 P CB 0.883 32.614 31.700 0.052 0.000 0.906 178 A N 2.969 125.794 122.820 0.009 0.000 2.406 178 A HA 0.452 4.772 4.320 0.000 0.000 0.243 178 A C -0.046 177.520 177.584 -0.030 0.000 1.082 178 A CA -0.123 51.904 52.037 -0.017 0.000 0.786 178 A CB 0.098 19.015 19.000 -0.139 0.000 1.029 178 A HN 0.413 nan 8.150 nan 0.000 0.495 179 V N 1.197 121.127 119.914 0.027 0.000 2.925 179 V HA 0.304 4.424 4.120 0.000 0.000 0.311 179 V C -0.343 175.838 176.094 0.146 0.000 1.104 179 V CA -0.551 61.791 62.300 0.070 0.000 0.954 179 V CB 1.909 33.762 31.823 0.051 0.000 1.022 179 V HN 0.768 nan 8.190 nan 0.000 0.427 180 L N 3.357 124.680 121.223 0.165 0.000 2.369 180 L HA 0.432 4.772 4.340 0.000 0.000 0.279 180 L C 0.077 176.975 176.870 0.046 0.000 1.108 180 L CA 0.443 55.365 54.840 0.138 0.000 0.852 180 L CB 0.541 42.683 42.059 0.138 0.000 1.169 180 L HN 0.680 nan 8.230 nan 0.000 0.452 181 Q N 2.301 122.101 119.800 -0.000 0.000 2.320 181 Q HA 0.231 4.571 4.340 0.000 0.000 0.268 181 Q C -0.200 175.771 176.000 -0.047 0.000 1.023 181 Q CA -0.455 55.338 55.803 -0.017 0.000 0.744 181 Q CB 1.466 30.197 28.738 -0.012 0.000 1.246 181 Q HN 0.694 nan 8.270 nan 0.000 0.462 182 S N 3.736 119.411 115.700 -0.042 0.000 3.559 182 S HA -0.195 4.275 4.470 0.000 0.000 0.369 182 S C -0.195 174.342 174.600 -0.105 0.000 0.987 182 S CA 1.037 59.201 58.200 -0.061 0.000 1.187 182 S CB -1.153 62.016 63.200 -0.051 0.000 0.914 182 S HN 1.060 nan 8.310 nan 0.000 0.480 183 D N -1.066 119.266 120.400 -0.114 0.000 2.837 183 D HA -0.194 4.446 4.640 0.000 0.000 0.230 183 D C -0.480 175.662 176.300 -0.264 0.000 1.152 183 D CA 1.366 55.250 54.000 -0.193 0.000 0.736 183 D CB -0.818 39.832 40.800 -0.250 0.000 1.084 183 D HN 0.559 nan 8.370 nan 0.000 0.429 184 L N 0.018 121.117 121.223 -0.207 0.000 2.445 184 L HA 0.375 4.715 4.340 0.000 0.000 0.262 184 L C -0.276 176.418 176.870 -0.294 0.000 0.974 184 L CA -0.833 53.859 54.840 -0.245 0.000 0.822 184 L CB 1.378 43.338 42.059 -0.165 0.000 1.339 184 L HN -0.191 nan 8.230 nan 0.000 0.409 185 Y N 0.320 120.376 120.300 -0.407 0.000 2.304 185 Y HA 0.569 5.119 4.550 0.000 0.000 0.327 185 Y C 0.463 175.841 175.900 -0.871 0.000 1.209 185 Y CA -0.858 56.825 58.100 -0.695 0.000 1.299 185 Y CB 1.245 39.133 38.460 -0.954 0.000 1.249 185 Y HN 0.390 nan 8.280 nan 0.000 0.519 186 T N 4.507 118.937 114.554 -0.207 0.000 3.008 186 T HA 0.330 4.680 4.350 0.000 0.000 0.328 186 T C -0.717 174.063 174.700 0.133 0.000 1.020 186 T CA -0.553 61.545 62.100 -0.003 0.000 1.043 186 T CB 0.146 69.020 68.868 0.011 0.000 1.010 186 T HN 0.445 nan 8.240 nan 0.000 0.466 187 L N 3.644 125.062 121.223 0.324 0.000 2.312 187 L HA 0.650 4.990 4.340 0.000 0.000 0.281 187 L C -0.080 176.884 176.870 0.156 0.000 1.070 187 L CA -0.373 54.613 54.840 0.243 0.000 0.805 187 L CB 0.987 43.210 42.059 0.274 0.000 1.174 187 L HN 0.670 nan 8.230 nan 0.000 0.434 188 S N 2.083 117.866 115.700 0.138 0.000 2.718 188 S HA 0.388 4.858 4.470 0.000 0.000 0.294 188 S C -0.507 174.228 174.600 0.226 0.000 1.157 188 S CA -0.665 57.595 58.200 0.099 0.000 1.121 188 S CB 1.494 64.681 63.200 -0.023 0.000 1.015 188 S HN 0.564 nan 8.310 nan 0.000 0.479 189 S N 2.370 118.227 115.700 0.261 0.000 2.687 189 S HA 0.871 5.341 4.470 0.000 0.000 0.283 189 S C -0.273 174.608 174.600 0.468 0.000 1.170 189 S CA -0.286 58.166 58.200 0.420 0.000 1.008 189 S CB 1.028 64.424 63.200 0.327 0.000 1.026 189 S HN 1.422 nan 8.310 nan 0.000 0.541 190 S N 1.267 117.276 115.700 0.515 0.000 2.566 190 S HA 0.591 5.061 4.470 0.000 0.000 0.273 190 S C -1.143 173.452 174.600 -0.008 0.000 1.157 190 S CA -0.724 57.665 58.200 0.315 0.000 0.938 190 S CB 0.926 64.250 63.200 0.206 0.000 1.087 190 S HN 0.860 nan 8.310 nan 0.000 0.474 191 V N 2.340 121.957 119.914 -0.496 0.000 2.667 191 V HA 0.822 4.943 4.120 0.000 0.000 0.308 191 V C -0.729 175.030 176.094 -0.559 0.000 1.048 191 V CA -0.019 61.784 62.300 -0.829 0.000 0.928 191 V CB 2.113 32.851 31.823 -1.809 0.000 1.004 191 V HN 1.109 nan 8.190 nan 0.000 0.444 192 T N 5.840 120.154 114.554 -0.401 0.000 2.812 192 T HA 0.628 4.978 4.350 0.000 0.000 0.282 192 T C -0.682 173.883 174.700 -0.224 0.000 0.990 192 T CA -0.358 61.578 62.100 -0.273 0.000 0.960 192 T CB 1.275 70.023 68.868 -0.201 0.000 0.948 192 T HN 0.868 nan 8.240 nan 0.000 0.438 193 V N 2.126 121.936 119.914 -0.173 0.000 2.680 193 V HA 0.686 4.806 4.120 0.000 0.000 0.309 193 V C -2.954 173.127 176.094 -0.022 0.000 1.052 193 V CA -3.407 58.840 62.300 -0.088 0.000 0.908 193 V CB 1.458 33.251 31.823 -0.050 0.000 1.001 193 V HN 0.494 nan 8.190 nan 0.000 0.431 194 P HA 0.145 nan 4.420 nan 0.000 0.268 194 P C 1.183 178.509 177.300 0.043 0.000 1.204 194 P CA 0.373 63.480 63.100 0.011 0.000 0.768 194 P CB 0.916 32.619 31.700 0.005 0.000 0.842 195 S N 1.442 117.169 115.700 0.044 0.000 2.409 195 S HA -0.271 4.199 4.470 0.000 0.000 0.237 195 S C 1.698 176.326 174.600 0.047 0.000 1.060 195 S CA 2.223 60.459 58.200 0.060 0.000 1.052 195 S CB -1.628 61.595 63.200 0.037 0.000 0.871 195 S HN 0.456 nan 8.310 nan 0.000 0.465 196 S N 2.009 117.726 115.700 0.029 0.000 2.368 196 S HA -0.129 4.341 4.470 0.000 0.000 0.225 196 S C 2.368 176.980 174.600 0.021 0.000 1.030 196 S CA 1.713 59.922 58.200 0.015 0.000 0.999 196 S CB -1.246 61.961 63.200 0.011 0.000 0.844 196 S HN 0.961 nan 8.310 nan 0.000 0.459 197 T N -1.072 113.510 114.554 0.047 0.000 2.698 197 T HA -0.116 4.234 4.350 0.000 0.000 0.260 197 T C 1.454 176.224 174.700 0.117 0.000 1.044 197 T CA 1.018 63.158 62.100 0.067 0.000 1.149 197 T CB -0.778 68.132 68.868 0.070 0.000 0.864 197 T HN 0.485 nan 8.240 nan 0.000 0.419 198 W N 3.519 124.808 121.300 -0.019 0.000 2.332 198 W HA 0.068 4.728 4.660 0.000 0.000 0.321 198 W C -1.318 175.203 176.519 0.004 0.000 1.219 198 W CA 0.934 58.274 57.345 -0.010 0.000 1.277 198 W CB -1.536 27.913 29.460 -0.018 0.000 1.161 198 W HN 0.274 nan 8.180 nan 0.000 0.476 199 P HA -0.231 nan 4.420 nan 0.000 0.214 199 P C 2.143 179.233 177.300 -0.349 0.000 1.163 199 P CA 3.114 65.863 63.100 -0.585 0.000 0.889 199 P CB -0.400 31.107 31.700 -0.321 0.000 0.790 200 S N -0.876 114.720 115.700 -0.173 0.000 2.344 200 S HA -0.109 4.361 4.470 0.000 0.000 0.217 200 S C 0.651 175.213 174.600 -0.063 0.000 1.033 200 S CA 1.043 59.183 58.200 -0.099 0.000 1.017 200 S CB -0.835 62.334 63.200 -0.051 0.000 0.941 200 S HN 0.131 nan 8.310 nan 0.000 0.430 201 E N 1.410 121.601 120.200 -0.015 0.000 2.313 201 E HA 0.338 4.688 4.350 0.000 0.000 0.272 201 E C -0.405 176.242 176.600 0.079 0.000 1.038 201 E CA -0.327 56.092 56.400 0.032 0.000 0.863 201 E CB 1.089 30.821 29.700 0.054 0.000 1.060 201 E HN 0.224 nan 8.360 nan 0.000 0.402 202 T N 1.068 115.682 114.554 0.099 0.000 2.919 202 T HA 0.247 4.597 4.350 0.000 0.000 0.302 202 T C -0.215 174.637 174.700 0.253 0.000 1.031 202 T CA -0.494 61.708 62.100 0.171 0.000 1.127 202 T CB 0.538 69.484 68.868 0.130 0.000 0.952 202 T HN 0.145 nan 8.240 nan 0.000 0.540 203 V N 3.645 123.786 119.914 0.378 0.000 2.443 203 V HA 0.369 4.489 4.120 0.000 0.000 0.272 203 V C 0.398 176.695 176.094 0.339 0.000 1.002 203 V CA -0.935 61.566 62.300 0.335 0.000 0.840 203 V CB 1.088 33.072 31.823 0.268 0.000 1.042 203 V HN 1.145 nan 8.190 nan 0.000 0.446 204 T N 0.771 115.497 114.554 0.287 0.000 2.895 204 T HA 0.567 4.917 4.350 0.000 0.000 0.283 204 T C -0.298 174.474 174.700 0.121 0.000 1.014 204 T CA -0.652 61.568 62.100 0.199 0.000 1.037 204 T CB 1.694 70.629 68.868 0.111 0.000 1.006 204 T HN 0.655 nan 8.240 nan 0.000 0.468 205 c N 4.774 123.283 118.600 -0.150 0.000 2.322 205 c HA 0.714 5.284 4.570 0.000 0.000 0.324 205 c C -0.205 173.637 174.090 -0.413 0.000 1.284 205 c CA -0.770 55.145 56.329 -0.691 0.000 1.606 205 c CB -1.169 40.581 42.510 -1.267 0.000 2.251 205 c HN 1.075 nan 8.230 nan 0.000 0.502 206 N N 4.336 122.803 118.700 -0.388 0.000 2.392 206 N HA 0.658 5.398 4.740 0.000 0.000 0.283 206 N C -1.322 174.041 175.510 -0.246 0.000 1.003 206 N CA -0.794 52.112 53.050 -0.240 0.000 0.892 206 N CB 1.743 40.145 38.487 -0.141 0.000 1.193 206 N HN 0.408 nan 8.380 nan 0.000 0.487 207 V N 0.792 120.586 119.914 -0.199 0.000 2.483 207 V HA 0.804 4.925 4.120 0.000 0.000 0.295 207 V C -0.240 175.771 176.094 -0.138 0.000 1.035 207 V CA -0.707 61.479 62.300 -0.190 0.000 0.896 207 V CB 1.229 32.928 31.823 -0.207 0.000 0.986 207 V HN 0.948 nan 8.190 nan 0.000 0.447 208 A N 3.168 125.912 122.820 -0.127 0.000 2.385 208 A HA 0.579 4.899 4.320 0.000 0.000 0.290 208 A C -0.796 176.756 177.584 -0.054 0.000 1.094 208 A CA -0.492 51.498 52.037 -0.080 0.000 0.729 208 A CB 0.733 19.688 19.000 -0.074 0.000 1.194 208 A HN 0.983 nan 8.150 nan 0.000 0.442 209 H N 5.222 124.206 119.070 -0.143 0.000 2.673 209 H HA 0.313 4.869 4.556 0.000 0.000 0.293 209 H C -2.261 173.023 175.328 -0.072 0.000 1.065 209 H CA -1.991 53.977 56.048 -0.134 0.000 1.236 209 H CB 1.625 31.302 29.762 -0.141 0.000 1.389 209 H HN 0.354 nan 8.280 nan 0.000 0.481 210 P HA -0.161 nan 4.420 nan 0.000 0.215 210 P C 1.460 178.532 177.300 -0.379 0.000 1.153 210 P CA 1.945 64.897 63.100 -0.245 0.000 0.853 210 P CB 0.164 31.768 31.700 -0.161 0.000 0.788 211 A N 0.134 122.569 122.820 -0.642 0.000 1.917 211 A HA -0.241 4.079 4.320 0.000 0.000 0.219 211 A C 2.319 179.688 177.584 -0.359 0.000 1.182 211 A CA 2.741 54.470 52.037 -0.513 0.000 0.633 211 A CB -1.606 17.166 19.000 -0.379 0.000 0.819 211 A HN 0.388 nan 8.150 nan 0.000 0.448 212 S N -2.827 112.601 115.700 -0.453 0.000 2.524 212 S HA 0.241 4.711 4.470 0.000 0.000 0.216 212 S C 0.643 175.232 174.600 -0.018 0.000 0.987 212 S CA 0.875 59.085 58.200 0.017 0.000 0.909 212 S CB -0.170 63.235 63.200 0.342 0.000 0.781 212 S HN 0.971 nan 8.310 nan 0.000 0.521 213 S N 0.260 115.898 115.700 -0.102 0.000 3.990 213 S HA -0.112 4.358 4.470 0.000 0.000 0.346 213 S C -0.187 174.402 174.600 -0.020 0.000 1.030 213 S CA 0.685 58.847 58.200 -0.063 0.000 1.011 213 S CB -2.208 60.967 63.200 -0.042 0.000 0.863 213 S HN 0.707 nan 8.310 nan 0.000 0.485 214 T N 1.525 116.081 114.554 0.003 0.000 2.791 214 T HA 0.480 4.830 4.350 0.000 0.000 0.288 214 T C -0.415 174.280 174.700 -0.007 0.000 0.999 214 T CA -0.424 61.686 62.100 0.018 0.000 0.952 214 T CB 0.930 69.831 68.868 0.054 0.000 0.938 214 T HN 0.332 nan 8.240 nan 0.000 0.444 215 K N 3.484 123.871 120.400 -0.022 0.000 2.244 215 K HA 0.784 5.104 4.320 0.000 0.000 0.260 215 K C -1.526 175.052 176.600 -0.037 0.000 0.951 215 K CA -0.667 55.598 56.287 -0.037 0.000 0.826 215 K CB 1.596 34.075 32.500 -0.035 0.000 1.108 215 K HN 0.384 nan 8.250 nan 0.000 0.433 216 V N 3.415 123.297 119.914 -0.055 0.000 2.932 216 V HA 0.351 4.471 4.120 0.000 0.000 0.307 216 V C -1.773 174.280 176.094 -0.069 0.000 1.147 216 V CA -0.691 61.578 62.300 -0.051 0.000 0.951 216 V CB 2.461 34.253 31.823 -0.052 0.000 1.031 216 V HN 0.909 nan 8.190 nan 0.000 0.426 217 D N 4.411 124.782 120.400 -0.049 0.000 2.374 217 D HA 0.781 5.421 4.640 0.000 0.000 0.239 217 D C -1.123 175.159 176.300 -0.031 0.000 0.991 217 D CA -0.596 53.373 54.000 -0.051 0.000 0.960 217 D CB 1.375 42.161 40.800 -0.023 0.000 1.284 217 D HN 0.242 nan 8.370 nan 0.000 0.512 218 K N 0.819 121.202 120.400 -0.028 0.000 2.571 218 K HA 0.276 4.596 4.320 0.000 0.000 0.252 218 K C -1.027 175.602 176.600 0.048 0.000 0.956 218 K CA -0.936 55.357 56.287 0.010 0.000 0.822 218 K CB 1.731 34.227 32.500 -0.005 0.000 1.286 218 K HN 0.376 nan 8.250 nan 0.000 0.439 219 K N 1.927 122.382 120.400 0.091 0.000 2.149 219 K HA 0.487 4.807 4.320 0.000 0.000 0.245 219 K C 0.824 177.542 176.600 0.197 0.000 1.024 219 K CA -0.484 55.894 56.287 0.152 0.000 0.899 219 K CB 0.290 32.879 32.500 0.147 0.000 1.038 219 K HN 0.606 nan 8.250 nan 0.000 0.496 220 I N 0.000 120.761 120.570 0.319 0.000 2.984 220 I HA 0.000 4.170 4.170 0.000 0.000 0.288 220 I CA 0.000 61.513 61.300 0.355 0.000 1.566 220 I CB 0.000 38.247 38.000 0.411 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494