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 3kgd_1_B DATA FIRST_RESID -13 DATA SEQUENCE HHHHHXXXXX XXXXXXKRMI ALDGAQGEGG GQILRSALSL SMITGQPFTI DATA SEQUENCE TSIRAGRAKP GLLRQHLTAV KAATEICGAT VEGAELGSQR LLFRPGTVRG DATA SEQUENCE GDYRFAIGSA GSCTLVLQTV LPALWFADGP SRVEVSGGTD NPSAPPADFI DATA SEQUENCE RRVLEPLLAK IGIHQQTTLL RHGFYPAGGG VVATEVSPVA SFNTLQLGER DATA SEQUENCE GNIVQMRGEV LLAGVPRHVA EREIATLAGS FSLHEQNIHN LPRDQGPGNT DATA SEQUENCE VSLEVESENI TERFFVVGEK RVSAEVVAAQ LVKEVKRYLA STAAVGEYLA DATA SEQUENCE DQLVLPMALA GAGEFTVAHP SCHLLTNIAV VERFLPVRFS LIETDGVTRV DATA SEQUENCE SIE 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 -13 H HA 0.000 nan 4.556 nan 0.000 0.296 -13 H C 0.000 175.173 175.328 -0.258 0.000 0.993 -13 H CA 0.000 55.981 56.048 -0.111 0.000 1.023 -13 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 -12 H N 1.223 120.161 119.070 -0.221 0.000 2.897 -12 H HA 0.429 4.981 4.556 -0.006 0.000 0.347 -12 H C -0.239 174.834 175.328 -0.424 0.000 1.068 -12 H CA 1.113 57.026 56.048 -0.225 0.000 1.426 -12 H CB 0.309 30.024 29.762 -0.079 0.000 1.410 -12 H HN 0.832 nan 8.280 nan 0.000 0.597 -11 H N 3.686 122.228 119.070 -0.880 0.000 2.481 -11 H HA 0.197 4.750 4.556 -0.005 0.000 0.333 -11 H C -0.034 174.791 175.328 -0.839 0.000 1.066 -11 H CA -0.717 54.909 56.048 -0.703 0.000 1.209 -11 H CB 0.530 29.971 29.762 -0.534 0.000 1.445 -11 H HN 0.708 nan 8.280 nan 0.000 0.488 -10 H N 1.641 120.570 119.070 -0.235 0.000 2.671 -10 H HA 0.064 4.616 4.556 -0.006 0.000 0.372 -10 H C 0.322 175.634 175.328 -0.027 0.000 1.227 -10 H CA -0.486 55.529 56.048 -0.056 0.000 1.426 -10 H CB 0.652 30.449 29.762 0.057 0.000 1.480 -10 H HN 0.692 nan 8.280 nan 0.000 0.611 4 R N 0.406 120.904 120.500 -0.004 0.000 2.594 4 R HA 0.497 4.832 4.340 -0.008 0.000 0.272 4 R C 0.154 176.444 176.300 -0.016 0.000 1.074 4 R CA -0.377 55.715 56.100 -0.013 0.000 1.105 4 R CB 0.381 30.667 30.300 -0.023 0.000 1.008 4 R HN 0.729 nan 8.270 nan 0.000 0.472 5 M N 4.680 124.273 119.600 -0.011 0.000 2.217 5 M HA 0.194 4.669 4.480 -0.008 0.000 0.352 5 M C -1.004 175.284 176.300 -0.021 0.000 1.376 5 M CA 0.543 55.843 55.300 -0.000 0.000 1.107 5 M CB 0.416 33.018 32.600 0.002 0.000 1.723 5 M HN 0.466 nan 8.290 nan 0.000 0.461 6 I N 5.233 125.789 120.570 -0.023 0.000 2.325 6 I HA 0.416 4.581 4.170 -0.008 0.000 0.291 6 I C -0.053 176.076 176.117 0.020 0.000 1.019 6 I CA -0.589 60.653 61.300 -0.097 0.000 1.302 6 I CB 1.160 38.937 38.000 -0.372 0.000 1.401 6 I HN 0.840 nan 8.210 nan 0.000 0.485 7 A N 8.377 131.197 122.820 -0.001 0.000 2.260 7 A HA 0.742 5.057 4.320 -0.008 0.000 0.308 7 A C -0.566 177.041 177.584 0.038 0.000 1.254 7 A CA -0.392 51.668 52.037 0.039 0.000 0.874 7 A CB 0.308 19.318 19.000 0.016 0.000 1.153 7 A HN 0.687 nan 8.150 nan 0.000 0.527 8 L N 1.777 123.052 121.223 0.086 0.000 2.342 8 L HA 0.470 4.806 4.340 -0.008 0.000 0.271 8 L C -0.630 176.274 176.870 0.056 0.000 1.008 8 L CA -0.952 53.925 54.840 0.062 0.000 0.818 8 L CB 2.027 44.135 42.059 0.082 0.000 1.296 8 L HN 0.636 nan 8.230 nan 0.000 0.427 9 D N 0.849 121.267 120.400 0.030 0.000 2.256 9 D HA 0.316 4.951 4.640 -0.008 0.000 0.240 9 D C 0.680 176.989 176.300 0.016 0.000 1.062 9 D CA -0.318 53.695 54.000 0.023 0.000 0.832 9 D CB 2.237 43.044 40.800 0.013 0.000 1.135 9 D HN 0.621 nan 8.370 nan 0.000 0.484 10 G N 2.224 111.034 108.800 0.016 0.000 2.985 10 G HA2 0.148 4.104 3.960 -0.008 0.000 0.209 10 G HA3 0.148 4.104 3.960 -0.008 0.000 0.209 10 G C 1.216 176.119 174.900 0.004 0.000 1.165 10 G CA 0.513 45.616 45.100 0.005 0.000 0.776 10 G HN 0.560 nan 8.290 nan 0.000 0.541 11 A N 0.627 123.451 122.820 0.007 0.000 1.972 11 A HA -0.039 4.277 4.320 -0.008 0.000 0.219 11 A C 2.108 179.694 177.584 0.004 0.000 1.169 11 A CA 1.352 53.393 52.037 0.006 0.000 0.635 11 A CB -0.070 18.934 19.000 0.007 0.000 0.810 11 A HN 0.349 nan 8.150 nan 0.000 0.446 12 Q N -0.746 119.055 119.800 0.002 0.000 2.280 12 Q HA 0.440 4.775 4.340 -0.008 0.000 0.202 12 Q C 0.665 176.665 176.000 -0.000 0.000 0.903 12 Q CA 0.665 56.468 55.803 0.000 0.000 0.948 12 Q CB 0.122 28.859 28.738 -0.001 0.000 1.058 12 Q HN 0.853 nan 8.270 nan 0.000 0.493 13 G N -0.023 108.777 108.800 0.000 0.000 2.541 13 G HA2 -0.051 3.904 3.960 -0.008 0.000 0.686 13 G HA3 -0.051 3.904 3.960 -0.008 0.000 0.686 13 G C -0.660 174.237 174.900 -0.005 0.000 1.286 13 G CA -0.578 44.522 45.100 0.000 0.000 0.894 13 G HN 0.018 nan 8.290 nan 0.000 0.575 14 E N -2.295 117.902 120.200 -0.005 0.000 2.971 14 E HA -0.217 4.128 4.350 -0.008 0.000 0.278 14 E C 1.624 178.186 176.600 -0.063 0.000 1.009 14 E CA 2.197 58.589 56.400 -0.014 0.000 0.862 14 E CB -1.700 28.014 29.700 0.023 0.000 1.436 14 E HN 1.815 nan 8.360 nan 0.000 0.434 15 G N -0.122 108.636 108.800 -0.070 0.000 2.511 15 G HA2 0.030 3.985 3.960 -0.008 0.000 0.217 15 G HA3 0.030 3.985 3.960 -0.008 0.000 0.217 15 G C 1.300 176.110 174.900 -0.150 0.000 1.133 15 G CA 0.785 45.839 45.100 -0.076 0.000 0.792 15 G HN 0.355 nan 8.290 nan 0.000 0.539 16 G N -0.575 108.048 108.800 -0.295 0.000 3.126 16 G HA2 0.443 4.399 3.960 -0.008 0.000 0.224 16 G HA3 0.443 4.399 3.960 -0.008 0.000 0.224 16 G C 0.882 175.340 174.900 -0.736 0.000 1.142 16 G CA 0.936 45.651 45.100 -0.642 0.000 0.759 16 G HN 0.576 nan 8.290 nan 0.000 0.550 17 G N 0.105 108.693 108.800 -0.353 0.000 3.157 17 G HA2 0.227 4.182 3.960 -0.008 0.000 0.206 17 G HA3 0.227 4.182 3.960 -0.008 0.000 0.206 17 G C 1.170 175.995 174.900 -0.125 0.000 1.903 17 G CA 0.502 45.507 45.100 -0.157 0.000 0.771 17 G HN 0.146 nan 8.290 nan 0.000 0.750 18 Q N -0.103 119.646 119.800 -0.086 0.000 2.167 18 Q HA 0.100 4.436 4.340 -0.008 0.000 0.202 18 Q C 2.403 178.327 176.000 -0.127 0.000 0.970 18 Q CA 1.241 56.967 55.803 -0.128 0.000 0.855 18 Q CB -0.353 28.323 28.738 -0.104 0.000 0.911 18 Q HN 0.582 nan 8.270 nan 0.000 0.438 19 I N -0.481 120.028 120.570 -0.103 0.000 2.252 19 I HA -0.226 3.940 4.170 -0.008 0.000 0.245 19 I C 1.916 177.919 176.117 -0.190 0.000 1.102 19 I CA 0.563 61.790 61.300 -0.123 0.000 1.385 19 I CB -0.275 37.676 38.000 -0.082 0.000 1.064 19 I HN 0.266 nan 8.210 nan 0.000 0.414 20 L N 1.081 122.201 121.223 -0.172 0.000 2.027 20 L HA -0.151 4.185 4.340 -0.008 0.000 0.206 20 L C 2.616 179.346 176.870 -0.233 0.000 1.074 20 L CA 1.763 56.497 54.840 -0.177 0.000 0.745 20 L CB -0.642 41.336 42.059 -0.134 0.000 0.898 20 L HN 0.070 nan 8.230 nan 0.000 0.433 21 R N -1.067 119.307 120.500 -0.209 0.000 2.081 21 R HA -0.099 4.236 4.340 -0.008 0.000 0.235 21 R C 2.227 178.358 176.300 -0.281 0.000 1.131 21 R CA 1.590 57.555 56.100 -0.224 0.000 0.960 21 R CB -0.582 29.609 30.300 -0.182 0.000 0.856 21 R HN 0.372 nan 8.270 nan 0.000 0.436 22 S N 0.631 116.164 115.700 -0.279 0.000 2.406 22 S HA -0.050 4.416 4.470 -0.008 0.000 0.228 22 S C 2.029 176.330 174.600 -0.498 0.000 1.020 22 S CA 0.999 59.010 58.200 -0.315 0.000 0.965 22 S CB 0.006 63.066 63.200 -0.233 0.000 0.798 22 S HN 0.454 nan 8.310 nan 0.000 0.488 23 A N 1.550 124.017 122.820 -0.588 0.000 1.898 23 A HA 0.045 4.360 4.320 -0.008 0.000 0.216 23 A C 2.075 179.098 177.584 -0.935 0.000 1.181 23 A CA 0.966 52.405 52.037 -0.995 0.000 0.620 23 A CB -0.685 17.570 19.000 -1.242 0.000 0.819 23 A HN 0.431 nan 8.150 nan 0.000 0.442 24 L N -0.226 120.634 121.223 -0.605 0.000 2.012 24 L HA -0.212 4.124 4.340 -0.008 0.000 0.210 24 L C 2.918 179.562 176.870 -0.377 0.000 1.073 24 L CA 1.686 56.245 54.840 -0.469 0.000 0.748 24 L CB -0.514 41.271 42.059 -0.456 0.000 0.891 24 L HN 0.357 nan 8.230 nan 0.000 0.431 25 S N 0.027 115.495 115.700 -0.386 0.000 2.356 25 S HA -0.144 4.321 4.470 -0.008 0.000 0.223 25 S C 1.960 176.353 174.600 -0.345 0.000 1.032 25 S CA 1.256 59.261 58.200 -0.324 0.000 1.005 25 S CB -0.368 62.637 63.200 -0.324 0.000 0.867 25 S HN 0.275 nan 8.310 nan 0.000 0.449 26 L N 1.068 121.967 121.223 -0.540 0.000 2.093 26 L HA -0.053 4.282 4.340 -0.008 0.000 0.208 26 L C 2.746 179.328 176.870 -0.479 0.000 1.085 26 L CA 1.023 55.489 54.840 -0.623 0.000 0.755 26 L CB -0.529 40.891 42.059 -1.066 0.000 0.904 26 L HN 0.333 nan 8.230 nan 0.000 0.435 27 S N 0.006 115.439 115.700 -0.445 0.000 2.356 27 S HA -0.216 4.250 4.470 -0.008 0.000 0.223 27 S C 2.080 176.789 174.600 0.181 0.000 1.032 27 S CA 1.404 59.712 58.200 0.179 0.000 1.005 27 S CB -0.103 63.456 63.200 0.597 0.000 0.867 27 S HN 0.286 nan 8.310 nan 0.000 0.449 28 M N 0.407 120.077 119.600 0.116 0.000 2.117 28 M HA -0.035 4.440 4.480 -0.008 0.000 0.262 28 M C 2.102 178.404 176.300 0.005 0.000 1.065 28 M CA 1.438 56.803 55.300 0.108 0.000 1.114 28 M CB -0.537 32.112 32.600 0.081 0.000 1.361 28 M HN 0.363 nan 8.290 nan 0.000 0.408 29 I N -0.063 120.442 120.570 -0.108 0.000 2.252 29 I HA -0.247 3.918 4.170 -0.008 0.000 0.245 29 I C 2.522 178.524 176.117 -0.191 0.000 1.102 29 I CA 1.829 62.971 61.300 -0.264 0.000 1.385 29 I CB -0.521 37.191 38.000 -0.481 0.000 1.064 29 I HN 0.430 nan 8.210 nan 0.000 0.414 30 T N -2.729 111.781 114.554 -0.074 0.000 3.037 30 T HA 0.259 4.604 4.350 -0.008 0.000 0.251 30 T C 1.608 176.345 174.700 0.062 0.000 1.079 30 T CA 0.490 62.593 62.100 0.006 0.000 1.067 30 T CB 0.560 69.492 68.868 0.106 0.000 0.948 30 T HN 0.505 nan 8.240 nan 0.000 0.496 31 G N 1.338 110.189 108.800 0.086 0.000 2.162 31 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.260 31 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.260 31 G C -0.145 174.832 174.900 0.129 0.000 0.976 31 G CA 0.138 45.294 45.100 0.094 0.000 0.655 31 G HN 0.673 nan 8.290 nan 0.000 0.533 32 Q N 1.476 121.400 119.800 0.206 0.000 2.294 32 Q HA 0.387 4.722 4.340 -0.008 0.000 0.257 32 Q C -2.053 174.140 176.000 0.320 0.000 0.955 32 Q CA -1.749 54.181 55.803 0.212 0.000 0.936 32 Q CB 1.701 30.554 28.738 0.191 0.000 1.188 32 Q HN 0.326 nan 8.270 nan 0.000 0.420 33 P HA 0.084 nan 4.420 nan 0.000 0.272 33 P C -1.062 176.418 177.300 0.301 0.000 1.230 33 P CA -0.038 63.183 63.100 0.202 0.000 0.788 33 P CB 0.478 32.204 31.700 0.044 0.000 0.949 34 F N -2.138 117.936 119.950 0.205 0.000 2.626 34 F HA 0.752 5.273 4.527 -0.009 0.000 0.311 34 F C -1.256 174.620 175.800 0.127 0.000 1.088 34 F CA -0.877 57.212 58.000 0.149 0.000 0.949 34 F CB 1.190 40.346 39.000 0.259 0.000 1.322 34 F HN 0.085 nan 8.300 nan 0.000 0.461 35 T N 3.229 117.905 114.554 0.203 0.000 2.861 35 T HA 0.590 4.936 4.350 -0.008 0.000 0.287 35 T C -1.273 173.578 174.700 0.252 0.000 1.003 35 T CA -0.424 61.736 62.100 0.100 0.000 0.977 35 T CB 1.683 70.576 68.868 0.043 0.000 0.996 35 T HN 0.823 nan 8.240 nan 0.000 0.448 36 I N 3.276 123.985 120.570 0.231 0.000 2.474 36 I HA 0.648 4.813 4.170 -0.008 0.000 0.294 36 I C 0.000 176.173 176.117 0.093 0.000 1.005 36 I CA -0.245 61.164 61.300 0.182 0.000 1.113 36 I CB 1.526 39.655 38.000 0.214 0.000 1.289 36 I HN 0.788 nan 8.210 nan 0.000 0.436 37 T N 1.669 116.262 114.554 0.065 0.000 2.926 37 T HA 0.398 4.743 4.350 -0.008 0.000 0.289 37 T C 0.295 175.014 174.700 0.031 0.000 1.054 37 T CA -0.174 61.951 62.100 0.041 0.000 1.015 37 T CB 1.499 70.386 68.868 0.032 0.000 1.167 37 T HN 0.792 nan 8.240 nan 0.000 0.526 38 S N -0.060 115.654 115.700 0.024 0.000 3.698 38 S HA -0.148 4.317 4.470 -0.008 0.000 0.338 38 S C 0.101 174.711 174.600 0.016 0.000 1.089 38 S CA -0.067 58.145 58.200 0.019 0.000 0.991 38 S CB -2.119 61.090 63.200 0.016 0.000 0.909 38 S HN 0.672 nan 8.310 nan 0.000 0.485 39 I N 1.907 122.488 120.570 0.018 0.000 2.505 39 I HA 0.164 4.330 4.170 -0.008 0.000 0.287 39 I C 1.442 177.568 176.117 0.014 0.000 1.104 39 I CA 0.097 61.402 61.300 0.008 0.000 1.387 39 I CB 0.182 38.187 38.000 0.008 0.000 1.404 39 I HN 0.406 nan 8.210 nan 0.000 0.528 40 R N 3.635 124.141 120.500 0.009 0.000 3.405 40 R HA -0.263 4.072 4.340 -0.008 0.000 0.258 40 R C 1.207 177.523 176.300 0.026 0.000 1.030 40 R CA 0.478 56.592 56.100 0.023 0.000 0.691 40 R CB -1.695 28.633 30.300 0.046 0.000 1.093 40 R HN 0.856 nan 8.270 nan 0.000 0.448 41 A N -0.062 122.769 122.820 0.019 0.000 2.067 41 A HA 0.008 4.323 4.320 -0.008 0.000 0.219 41 A C 1.994 179.589 177.584 0.017 0.000 1.158 41 A CA 1.537 53.586 52.037 0.018 0.000 0.661 41 A CB 0.072 19.081 19.000 0.015 0.000 0.801 41 A HN 0.547 nan 8.150 nan 0.000 0.452 42 G N -1.017 107.793 108.800 0.017 0.000 3.434 42 G HA2 0.287 4.242 3.960 -0.008 0.000 0.258 42 G HA3 0.287 4.242 3.960 -0.008 0.000 0.258 42 G C 0.369 175.279 174.900 0.017 0.000 1.128 42 G CA -0.478 44.631 45.100 0.015 0.000 0.792 42 G HN 0.164 nan 8.290 nan 0.000 0.539 43 R N 0.031 120.544 120.500 0.022 0.000 2.540 43 R HA 0.532 4.867 4.340 -0.008 0.000 0.287 43 R C 1.165 177.478 176.300 0.022 0.000 0.980 43 R CA -0.093 56.022 56.100 0.024 0.000 0.966 43 R CB 1.364 31.685 30.300 0.035 0.000 1.106 43 R HN 0.005 nan 8.270 nan 0.000 0.480 44 A N 2.742 125.574 122.820 0.019 0.000 1.917 44 A HA -0.144 4.172 4.320 -0.008 0.000 0.219 44 A C 0.489 178.084 177.584 0.019 0.000 1.182 44 A CA 1.560 53.607 52.037 0.017 0.000 0.633 44 A CB -0.035 18.973 19.000 0.015 0.000 0.819 44 A HN 0.330 nan 8.150 nan 0.000 0.448 45 K N 0.571 120.985 120.400 0.022 0.000 2.414 45 K HA 0.343 4.658 4.320 -0.008 0.000 0.251 45 K C -2.854 173.766 176.600 0.033 0.000 1.037 45 K CA -1.903 54.398 56.287 0.024 0.000 0.980 45 K CB 1.560 34.072 32.500 0.021 0.000 1.280 45 K HN 0.349 nan 8.250 nan 0.000 0.451 46 P HA 0.332 nan 4.420 nan 0.000 0.284 46 P C 0.396 177.726 177.300 0.049 0.000 1.292 46 P CA 0.064 63.187 63.100 0.039 0.000 0.800 46 P CB 0.896 32.614 31.700 0.029 0.000 1.188 47 G N -0.815 108.017 108.800 0.053 0.000 2.642 47 G HA2 -0.199 3.757 3.960 -0.008 0.000 0.231 47 G HA3 -0.199 3.757 3.960 -0.008 0.000 0.231 47 G C -0.785 174.178 174.900 0.105 0.000 1.338 47 G CA -0.464 44.672 45.100 0.060 0.000 0.883 47 G HN 0.583 nan 8.290 nan 0.000 0.570 48 L N 0.443 121.733 121.223 0.113 0.000 2.410 48 L HA 0.458 4.793 4.340 -0.008 0.000 0.273 48 L C 1.053 178.024 176.870 0.168 0.000 1.152 48 L CA -0.409 54.554 54.840 0.204 0.000 0.855 48 L CB 0.481 42.622 42.059 0.137 0.000 1.129 48 L HN 0.449 nan 8.230 nan 0.000 0.463 49 L N 3.137 124.471 121.223 0.185 0.000 2.400 49 L HA 0.396 4.731 4.340 -0.008 0.000 0.264 49 L C 1.554 178.352 176.870 -0.121 0.000 1.061 49 L CA -0.794 53.998 54.840 -0.080 0.000 0.799 49 L CB 0.868 42.746 42.059 -0.302 0.000 1.240 49 L HN 0.582 nan 8.230 nan 0.000 0.461 50 R N 0.537 120.978 120.500 -0.100 0.000 2.096 50 R HA -0.205 4.131 4.340 -0.008 0.000 0.240 50 R C 2.052 178.299 176.300 -0.088 0.000 1.139 50 R CA 1.873 57.934 56.100 -0.064 0.000 0.952 50 R CB -0.313 29.962 30.300 -0.041 0.000 0.854 50 R HN 0.700 nan 8.270 nan 0.000 0.436 51 Q N 0.421 120.119 119.800 -0.170 0.000 2.167 51 Q HA -0.174 4.162 4.340 -0.008 0.000 0.202 51 Q C 1.523 177.480 176.000 -0.071 0.000 0.970 51 Q CA 1.693 57.419 55.803 -0.128 0.000 0.855 51 Q CB -0.630 28.028 28.738 -0.133 0.000 0.911 51 Q HN 0.630 nan 8.270 nan 0.000 0.438 52 H N 0.890 119.949 119.070 -0.018 0.000 2.353 52 H HA 0.027 4.579 4.556 -0.007 0.000 0.300 52 H C 2.305 177.612 175.328 -0.035 0.000 1.090 52 H CA 1.241 57.272 56.048 -0.028 0.000 1.327 52 H CB 0.104 29.858 29.762 -0.014 0.000 1.383 52 H HN 0.097 nan 8.280 nan 0.000 0.508 53 L N 0.065 121.342 121.223 0.088 0.000 2.131 53 L HA -0.167 4.168 4.340 -0.008 0.000 0.210 53 L C 2.386 179.257 176.870 0.003 0.000 1.092 53 L CA 1.105 55.971 54.840 0.043 0.000 0.759 53 L CB -0.457 41.622 42.059 0.034 0.000 0.903 53 L HN 0.337 nan 8.230 nan 0.000 0.435 54 T N 0.058 114.604 114.554 -0.014 0.000 2.720 54 T HA -0.212 4.134 4.350 -0.008 0.000 0.268 54 T C 2.021 176.648 174.700 -0.122 0.000 1.037 54 T CA 1.444 63.514 62.100 -0.050 0.000 1.144 54 T CB -0.209 68.636 68.868 -0.038 0.000 0.864 54 T HN 0.474 nan 8.240 nan 0.000 0.444 55 A N 0.873 123.632 122.820 -0.103 0.000 1.902 55 A HA -0.036 4.279 4.320 -0.008 0.000 0.217 55 A C 2.583 180.065 177.584 -0.170 0.000 1.181 55 A CA 1.325 53.263 52.037 -0.164 0.000 0.623 55 A CB -0.937 17.990 19.000 -0.122 0.000 0.818 55 A HN 0.367 nan 8.150 nan 0.000 0.443 56 V N 0.468 120.327 119.914 -0.093 0.000 2.407 56 V HA -0.221 3.895 4.120 -0.008 0.000 0.248 56 V C 2.473 178.556 176.094 -0.017 0.000 1.055 56 V CA 2.046 64.310 62.300 -0.059 0.000 1.049 56 V CB -0.595 31.232 31.823 0.007 0.000 0.662 56 V HN 0.408 nan 8.190 nan 0.000 0.455 57 K N 0.603 120.981 120.400 -0.038 0.000 2.097 57 K HA -0.051 4.264 4.320 -0.008 0.000 0.206 57 K C 2.276 178.826 176.600 -0.082 0.000 1.049 57 K CA 1.592 57.871 56.287 -0.014 0.000 0.933 57 K CB -0.786 31.717 32.500 0.006 0.000 0.717 57 K HN 0.486 nan 8.250 nan 0.000 0.442 58 A N 1.407 124.035 122.820 -0.321 0.000 1.873 58 A HA -0.022 4.294 4.320 -0.008 0.000 0.215 58 A C 2.433 179.807 177.584 -0.349 0.000 1.186 58 A CA 1.903 53.493 52.037 -0.745 0.000 0.616 58 A CB -0.608 17.548 19.000 -1.405 0.000 0.823 58 A HN 0.277 nan 8.150 nan 0.000 0.442 59 A N -0.890 121.797 122.820 -0.221 0.000 1.902 59 A HA -0.097 4.218 4.320 -0.008 0.000 0.217 59 A C 2.290 179.960 177.584 0.143 0.000 1.181 59 A CA 2.326 54.325 52.037 -0.063 0.000 0.623 59 A CB -1.314 17.608 19.000 -0.130 0.000 0.818 59 A HN 0.425 nan 8.150 nan 0.000 0.443 60 T N -0.540 114.127 114.554 0.189 0.000 2.720 60 T HA -0.172 4.174 4.350 -0.008 0.000 0.268 60 T C 1.855 176.631 174.700 0.125 0.000 1.037 60 T CA 1.622 63.837 62.100 0.191 0.000 1.144 60 T CB -0.222 68.736 68.868 0.150 0.000 0.864 60 T HN 0.732 nan 8.240 nan 0.000 0.444 61 E N 0.878 121.163 120.200 0.142 0.000 2.106 61 E HA -0.108 4.237 4.350 -0.008 0.000 0.192 61 E C 2.225 178.960 176.600 0.226 0.000 0.984 61 E CA 1.014 57.549 56.400 0.225 0.000 0.806 61 E CB -0.205 29.722 29.700 0.377 0.000 0.750 61 E HN 0.735 nan 8.360 nan 0.000 0.458 62 I N -1.092 119.526 120.570 0.080 0.000 2.876 62 I HA -0.020 4.145 4.170 -0.008 0.000 0.264 62 I C 2.067 178.238 176.117 0.090 0.000 1.204 62 I CA 0.779 62.074 61.300 -0.010 0.000 1.485 62 I CB -0.150 37.666 38.000 -0.308 0.000 1.103 62 I HN 0.230 nan 8.210 nan 0.000 0.446 63 C N 0.132 119.482 119.300 0.084 0.000 3.385 63 C HA 0.683 5.139 4.460 -0.008 0.000 0.288 63 C C 1.548 176.551 174.990 0.021 0.000 1.429 63 C CA -0.147 58.909 59.018 0.063 0.000 1.778 63 C CB -0.789 26.998 27.740 0.078 0.000 2.503 63 C HN 0.753 nan 8.230 nan 0.000 0.646 64 G N 1.781 110.600 108.800 0.032 0.000 2.338 64 G HA2 0.173 4.128 3.960 -0.008 0.000 0.296 64 G HA3 0.173 4.128 3.960 -0.008 0.000 0.296 64 G C 0.332 175.188 174.900 -0.074 0.000 1.040 64 G CA 0.523 45.623 45.100 -0.001 0.000 1.004 64 G HN 1.609 nan 8.290 nan 0.000 0.509 65 A N -0.364 122.376 122.820 -0.133 0.000 2.366 65 A HA 0.742 5.057 4.320 -0.008 0.000 0.249 65 A C 0.820 178.248 177.584 -0.260 0.000 1.084 65 A CA 0.878 52.710 52.037 -0.342 0.000 0.794 65 A CB 0.577 19.092 19.000 -0.807 0.000 1.034 65 A HN 0.841 nan 8.150 nan 0.000 0.491 66 T N 1.073 115.442 114.554 -0.309 0.000 2.771 66 T HA 0.549 4.894 4.350 -0.008 0.000 0.281 66 T C -0.574 173.986 174.700 -0.233 0.000 0.982 66 T CA -0.215 61.764 62.100 -0.201 0.000 0.978 66 T CB 0.832 69.607 68.868 -0.154 0.000 0.930 66 T HN 0.505 nan 8.240 nan 0.000 0.447 67 V N 3.374 123.209 119.914 -0.131 0.000 2.841 67 V HA 0.520 4.635 4.120 -0.008 0.000 0.310 67 V C -0.522 175.547 176.094 -0.042 0.000 1.090 67 V CA -1.004 61.249 62.300 -0.079 0.000 0.930 67 V CB 2.377 34.205 31.823 0.009 0.000 1.014 67 V HN 0.841 nan 8.190 nan 0.000 0.425 68 E N 1.610 121.789 120.200 -0.034 0.000 2.248 68 E HA 0.608 4.953 4.350 -0.008 0.000 0.267 68 E C 0.570 177.167 176.600 -0.005 0.000 0.877 68 E CA -0.123 56.264 56.400 -0.021 0.000 0.759 68 E CB 1.966 31.648 29.700 -0.030 0.000 1.182 68 E HN 1.126 nan 8.360 nan 0.000 0.418 69 G N 1.780 110.582 108.800 0.004 0.000 2.141 69 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.242 69 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.242 69 G C 0.356 175.271 174.900 0.025 0.000 0.982 69 G CA 0.005 45.113 45.100 0.013 0.000 0.662 69 G HN 0.648 nan 8.290 nan 0.000 0.527 70 A N 0.346 123.183 122.820 0.029 0.000 3.056 70 A HA 0.633 4.948 4.320 -0.008 0.000 0.274 70 A C 0.484 178.090 177.584 0.036 0.000 1.661 70 A CA 0.481 52.541 52.037 0.040 0.000 1.363 70 A CB -0.044 18.986 19.000 0.050 0.000 1.139 70 A HN 0.526 nan 8.150 nan 0.000 0.598 71 E N 0.271 120.492 120.200 0.035 0.000 2.383 71 E HA 0.362 4.707 4.350 -0.008 0.000 0.275 71 E C -1.003 175.618 176.600 0.035 0.000 0.918 71 E CA -0.932 55.486 56.400 0.030 0.000 0.764 71 E CB 1.856 31.570 29.700 0.024 0.000 1.252 71 E HN 0.468 nan 8.360 nan 0.000 0.449 72 L N 1.635 122.876 121.223 0.030 0.000 2.559 72 L HA 0.030 4.365 4.340 -0.008 0.000 0.274 72 L C 1.272 178.161 176.870 0.032 0.000 1.205 72 L CA 1.448 56.306 54.840 0.030 0.000 0.907 72 L CB -0.014 42.057 42.059 0.021 0.000 1.153 72 L HN 1.062 nan 8.230 nan 0.000 0.490 73 G N 2.229 111.053 108.800 0.041 0.000 2.179 73 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.260 73 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.260 73 G C 0.471 175.393 174.900 0.037 0.000 0.977 73 G CA 0.379 45.502 45.100 0.038 0.000 0.641 73 G HN 0.688 nan 8.290 nan 0.000 0.533 74 S N -0.156 115.567 115.700 0.038 0.000 2.549 74 S HA 0.396 4.861 4.470 -0.008 0.000 0.286 74 S C 1.228 175.849 174.600 0.036 0.000 1.314 74 S CA 0.791 59.011 58.200 0.033 0.000 1.062 74 S CB 0.828 64.047 63.200 0.032 0.000 0.865 74 S HN 0.454 nan 8.310 nan 0.000 0.498 75 Q N 2.116 121.933 119.800 0.029 0.000 2.282 75 Q HA 0.223 4.559 4.340 -0.008 0.000 0.206 75 Q C 0.348 176.364 176.000 0.028 0.000 0.878 75 Q CA 0.015 55.835 55.803 0.028 0.000 0.944 75 Q CB 0.514 29.267 28.738 0.024 0.000 1.100 75 Q HN 0.580 nan 8.270 nan 0.000 0.509 76 R N 0.829 121.345 120.500 0.027 0.000 2.628 76 R HA 0.521 4.856 4.340 -0.008 0.000 0.288 76 R C -2.092 174.223 176.300 0.025 0.000 0.980 76 R CA -0.688 55.429 56.100 0.028 0.000 0.891 76 R CB 1.345 31.657 30.300 0.019 0.000 1.188 76 R HN 0.035 nan 8.270 nan 0.000 0.450 77 L N 4.956 126.197 121.223 0.029 0.000 2.409 77 L HA 0.527 4.862 4.340 -0.008 0.000 0.272 77 L C -1.840 175.001 176.870 -0.048 0.000 0.980 77 L CA -0.577 54.269 54.840 0.009 0.000 0.826 77 L CB 1.933 44.014 42.059 0.037 0.000 1.268 77 L HN 0.731 nan 8.230 nan 0.000 0.407 78 L N 4.833 126.010 121.223 -0.077 0.000 2.313 78 L HA 0.603 4.938 4.340 -0.008 0.000 0.283 78 L C -1.655 175.115 176.870 -0.168 0.000 1.013 78 L CA -0.450 54.302 54.840 -0.147 0.000 0.816 78 L CB 1.337 43.343 42.059 -0.090 0.000 1.236 78 L HN 0.719 nan 8.230 nan 0.000 0.419 79 F N 5.416 125.033 119.950 -0.555 0.000 2.499 79 F HA 0.513 5.035 4.527 -0.009 0.000 0.333 79 F C -0.556 175.055 175.800 -0.315 0.000 1.138 79 F CA -0.593 57.115 58.000 -0.487 0.000 0.945 79 F CB 1.009 39.534 39.000 -0.792 0.000 1.181 79 F HN 0.430 nan 8.300 nan 0.000 0.435 80 R N 8.350 128.502 120.500 -0.579 0.000 2.310 80 R HA 0.461 4.796 4.340 -0.008 0.000 0.316 80 R C -2.848 173.128 176.300 -0.540 0.000 1.004 80 R CA -2.116 53.754 56.100 -0.383 0.000 0.900 80 R CB 1.171 31.335 30.300 -0.226 0.000 1.152 80 R HN 0.329 nan 8.270 nan 0.000 0.513 81 P HA 0.172 nan 4.420 nan 0.000 0.274 81 P C -0.395 176.819 177.300 -0.143 0.000 1.231 81 P CA -0.079 62.848 63.100 -0.289 0.000 0.790 81 P CB 1.661 33.393 31.700 0.054 0.000 0.951 82 G N 1.048 109.782 108.800 -0.109 0.000 2.702 82 G HA2 0.358 4.313 3.960 -0.008 0.000 0.254 82 G HA3 0.358 4.313 3.960 -0.008 0.000 0.254 82 G C -0.631 174.268 174.900 -0.003 0.000 1.380 82 G CA -0.436 44.635 45.100 -0.049 0.000 1.042 82 G HN 0.409 nan 8.290 nan 0.000 0.557 83 T N 0.568 115.127 114.554 0.007 0.000 2.888 83 T HA 0.259 4.604 4.350 -0.008 0.000 0.301 83 T C 0.442 175.169 174.700 0.044 0.000 1.001 83 T CA -0.141 61.976 62.100 0.029 0.000 1.147 83 T CB 1.086 69.968 68.868 0.023 0.000 0.931 83 T HN 0.253 nan 8.240 nan 0.000 0.541 84 V N 6.145 126.099 119.914 0.067 0.000 2.446 84 V HA 0.154 4.269 4.120 -0.008 0.000 0.276 84 V C 0.901 177.055 176.094 0.101 0.000 1.030 84 V CA 0.096 62.449 62.300 0.088 0.000 1.033 84 V CB -0.104 31.784 31.823 0.108 0.000 0.993 84 V HN 0.672 nan 8.190 nan 0.000 0.477 85 R N 3.510 124.082 120.500 0.120 0.000 2.346 85 R HA 0.532 4.867 4.340 -0.008 0.000 0.311 85 R C 0.502 176.976 176.300 0.291 0.000 0.983 85 R CA -0.341 55.832 56.100 0.121 0.000 0.880 85 R CB 1.867 32.139 30.300 -0.048 0.000 1.100 85 R HN 0.855 nan 8.270 nan 0.000 0.453 86 G N 0.475 109.428 108.800 0.254 0.000 2.599 86 G HA2 0.558 4.513 3.960 -0.008 0.000 0.264 86 G HA3 0.558 4.513 3.960 -0.008 0.000 0.264 86 G C -0.006 175.150 174.900 0.425 0.000 1.200 86 G CA 0.309 45.600 45.100 0.318 0.000 0.896 86 G HN 0.757 nan 8.290 nan 0.000 0.536 87 G N -0.487 108.519 108.800 0.343 0.000 2.320 87 G HA2 0.243 4.199 3.960 -0.008 0.000 0.274 87 G HA3 0.243 4.199 3.960 -0.008 0.000 0.274 87 G C -1.817 173.070 174.900 -0.021 0.000 1.324 87 G CA -0.663 44.526 45.100 0.149 0.000 0.957 87 G HN 0.632 nan 8.290 nan 0.000 0.481 88 D N 0.620 120.827 120.400 -0.322 0.000 2.280 88 D HA 0.633 5.269 4.640 -0.008 0.000 0.236 88 D C -0.959 175.015 176.300 -0.544 0.000 1.082 88 D CA 0.375 54.204 54.000 -0.284 0.000 0.834 88 D CB 1.089 41.726 40.800 -0.272 0.000 1.100 88 D HN 0.299 nan 8.370 nan 0.000 0.486 89 Y N 0.894 121.104 120.300 -0.149 0.000 2.485 89 Y HA 0.512 5.056 4.550 -0.009 0.000 0.345 89 Y C 0.482 176.076 175.900 -0.511 0.000 0.998 89 Y CA -0.895 56.995 58.100 -0.351 0.000 1.059 89 Y CB 1.979 40.241 38.460 -0.329 0.000 1.234 89 Y HN -0.035 nan 8.280 nan 0.000 0.461 90 R N 2.603 122.771 120.500 -0.552 0.000 2.532 90 R HA 0.609 4.944 4.340 -0.008 0.000 0.297 90 R C -1.992 173.949 176.300 -0.600 0.000 0.984 90 R CA -0.671 55.161 56.100 -0.447 0.000 0.884 90 R CB 1.567 31.719 30.300 -0.247 0.000 1.182 90 R HN 0.443 nan 8.270 nan 0.000 0.442 91 F N 0.731 120.711 119.950 0.050 0.000 2.577 91 F HA 0.715 5.238 4.527 -0.007 0.000 0.318 91 F C -0.061 175.748 175.800 0.016 0.000 1.065 91 F CA -1.099 56.924 58.000 0.037 0.000 0.929 91 F CB 2.214 41.231 39.000 0.029 0.000 1.237 91 F HN 0.495 nan 8.300 nan 0.000 0.468 92 A N 3.130 126.080 122.820 0.216 0.000 2.335 92 A HA 0.812 5.127 4.320 -0.008 0.000 0.304 92 A C -0.928 176.709 177.584 0.089 0.000 1.118 92 A CA -0.505 51.598 52.037 0.111 0.000 0.757 92 A CB 0.401 19.442 19.000 0.069 0.000 1.188 92 A HN 0.698 nan 8.150 nan 0.000 0.460 93 I N 2.322 122.929 120.570 0.061 0.000 2.428 93 I HA 0.492 4.657 4.170 -0.008 0.000 0.296 93 I C 1.131 177.263 176.117 0.025 0.000 0.985 93 I CA -0.374 60.947 61.300 0.035 0.000 1.260 93 I CB 1.862 39.877 38.000 0.024 0.000 1.389 93 I HN 0.694 nan 8.210 nan 0.000 0.484 94 G N 1.972 110.783 108.800 0.017 0.000 2.528 94 G HA2 0.376 4.332 3.960 -0.008 0.000 0.289 94 G HA3 0.376 4.332 3.960 -0.008 0.000 0.289 94 G C 0.222 175.131 174.900 0.015 0.000 1.192 94 G CA -0.434 44.673 45.100 0.013 0.000 0.921 94 G HN 0.700 nan 8.290 nan 0.000 0.512 95 S N -1.324 114.383 115.700 0.011 0.000 3.533 95 S HA -0.126 4.339 4.470 -0.008 0.000 0.347 95 S C 1.379 176.011 174.600 0.054 0.000 1.101 95 S CA 1.356 59.568 58.200 0.020 0.000 1.009 95 S CB -1.724 61.498 63.200 0.035 0.000 0.916 95 S HN 2.640 nan 8.310 nan 0.000 0.496 96 A N -2.059 120.784 122.820 0.037 0.000 2.860 96 A HA 0.002 4.317 4.320 -0.008 0.000 0.267 96 A C 1.083 178.732 177.584 0.109 0.000 1.421 96 A CA 1.388 53.467 52.037 0.070 0.000 0.831 96 A CB -2.154 16.890 19.000 0.074 0.000 1.041 96 A HN 2.137 nan 8.150 nan 0.000 0.623 97 G N -0.621 108.221 108.800 0.070 0.000 2.606 97 G HA2 0.474 4.429 3.960 -0.008 0.000 0.252 97 G HA3 0.474 4.429 3.960 -0.008 0.000 0.252 97 G C 0.269 175.187 174.900 0.030 0.000 1.206 97 G CA 0.442 45.572 45.100 0.049 0.000 0.861 97 G HN 0.975 nan 8.290 nan 0.000 0.561 98 S N -0.443 115.267 115.700 0.017 0.000 2.465 98 S HA 0.050 4.515 4.470 -0.008 0.000 0.280 98 S C 1.438 176.034 174.600 -0.007 0.000 1.232 98 S CA -0.781 57.420 58.200 0.003 0.000 1.066 98 S CB 0.536 63.733 63.200 -0.005 0.000 0.929 98 S HN 0.605 nan 8.310 nan 0.000 0.494 99 C N 2.974 122.268 119.300 -0.010 0.000 2.401 99 C HA -0.143 4.312 4.460 -0.008 0.000 0.276 99 C C 2.994 177.978 174.990 -0.010 0.000 1.233 99 C CA 1.496 60.511 59.018 -0.005 0.000 1.753 99 C CB -1.745 25.986 27.740 -0.016 0.000 2.029 99 C HN 1.016 nan 8.230 nan 0.000 0.478 100 T N -0.551 113.988 114.554 -0.024 0.000 2.995 100 T HA 0.004 4.349 4.350 -0.008 0.000 0.269 100 T C 1.518 176.198 174.700 -0.033 0.000 1.091 100 T CA 0.921 63.007 62.100 -0.024 0.000 1.128 100 T CB -0.448 68.402 68.868 -0.031 0.000 0.891 100 T HN 0.510 nan 8.240 nan 0.000 0.492 101 L N 0.555 121.754 121.223 -0.040 0.000 2.141 101 L HA 0.005 4.341 4.340 -0.008 0.000 0.209 101 L C 2.817 179.644 176.870 -0.071 0.000 1.094 101 L CA 0.567 55.374 54.840 -0.055 0.000 0.763 101 L CB -0.515 41.517 42.059 -0.045 0.000 0.908 101 L HN 0.176 nan 8.230 nan 0.000 0.437 102 V N 0.115 119.992 119.914 -0.063 0.000 2.358 102 V HA -0.260 3.855 4.120 -0.008 0.000 0.246 102 V C 2.384 178.421 176.094 -0.094 0.000 1.047 102 V CA 1.479 63.719 62.300 -0.101 0.000 1.035 102 V CB -0.297 31.476 31.823 -0.083 0.000 0.658 102 V HN 0.329 nan 8.190 nan 0.000 0.452 103 L N -0.300 120.900 121.223 -0.038 0.000 2.042 103 L HA -0.266 4.069 4.340 -0.008 0.000 0.210 103 L C 2.645 179.474 176.870 -0.069 0.000 1.076 103 L CA 1.983 56.809 54.840 -0.023 0.000 0.749 103 L CB -0.652 41.415 42.059 0.014 0.000 0.893 103 L HN 0.387 nan 8.230 nan 0.000 0.432 104 Q N -0.437 119.321 119.800 -0.071 0.000 2.181 104 Q HA -0.208 4.127 4.340 -0.008 0.000 0.205 104 Q C 1.941 177.845 176.000 -0.159 0.000 0.980 104 Q CA 2.076 57.824 55.803 -0.092 0.000 0.862 104 Q CB 0.042 28.732 28.738 -0.080 0.000 0.905 104 Q HN 0.494 nan 8.270 nan 0.000 0.429 105 T N -0.129 114.323 114.554 -0.171 0.000 2.809 105 T HA -0.088 4.258 4.350 -0.008 0.000 0.260 105 T C 1.781 176.334 174.700 -0.244 0.000 1.039 105 T CA 1.512 63.483 62.100 -0.215 0.000 1.141 105 T CB -0.057 68.682 68.868 -0.215 0.000 0.869 105 T HN 0.405 nan 8.240 nan 0.000 0.437 106 V N -0.503 119.277 119.914 -0.222 0.000 2.992 106 V HA 0.268 4.383 4.120 -0.008 0.000 0.250 106 V C 2.234 178.179 176.094 -0.249 0.000 1.090 106 V CA 0.586 62.755 62.300 -0.218 0.000 1.101 106 V CB -1.039 30.672 31.823 -0.186 0.000 0.743 106 V HN 0.344 nan 8.190 nan 0.000 0.468 107 L N 0.231 121.291 121.223 -0.272 0.000 2.083 107 L HA -0.027 4.308 4.340 -0.008 0.000 0.209 107 L C 0.084 176.375 176.870 -0.965 0.000 1.083 107 L CA 1.883 56.498 54.840 -0.375 0.000 0.752 107 L CB -1.689 40.263 42.059 -0.178 0.000 0.899 107 L HN 0.360 nan 8.230 nan 0.000 0.433 108 P HA -0.123 nan 4.420 nan 0.000 0.218 108 P C 1.411 178.367 177.300 -0.574 0.000 1.149 108 P CA 1.493 63.610 63.100 -1.638 0.000 0.817 108 P CB 0.031 31.157 31.700 -0.957 0.000 0.785 109 A N -0.445 122.181 122.820 -0.324 0.000 1.930 109 A HA -0.131 4.184 4.320 -0.008 0.000 0.217 109 A C 2.070 179.696 177.584 0.070 0.000 1.175 109 A CA 1.286 53.289 52.037 -0.056 0.000 0.627 109 A CB -1.623 17.332 19.000 -0.075 0.000 0.815 109 A HN 0.136 nan 8.150 nan 0.000 0.443 110 L N -1.546 119.642 121.223 -0.058 0.000 2.376 110 L HA -0.136 4.200 4.340 -0.008 0.000 0.219 110 L C 2.040 179.019 176.870 0.181 0.000 1.133 110 L CA 0.099 54.978 54.840 0.066 0.000 0.816 110 L CB -0.416 41.673 42.059 0.050 0.000 0.933 110 L HN 0.560 nan 8.230 nan 0.000 0.449 111 W N -0.527 120.837 121.300 0.107 0.000 2.468 111 W HA -0.108 4.547 4.660 -0.008 0.000 0.262 111 W C 1.424 177.781 176.519 -0.270 0.000 1.241 111 W CA 0.474 57.771 57.345 -0.081 0.000 1.232 111 W CB -0.782 28.615 29.460 -0.105 0.000 1.124 111 W HN 0.142 nan 8.180 nan 0.000 0.597 112 F N -0.688 119.399 119.950 0.228 0.000 2.683 112 F HA 0.483 5.005 4.527 -0.008 0.000 0.306 112 F C 1.321 177.188 175.800 0.113 0.000 1.102 112 F CA -0.703 57.397 58.000 0.166 0.000 1.244 112 F CB -0.792 38.305 39.000 0.161 0.000 1.029 112 F HN -0.311 nan 8.300 nan 0.000 0.545 113 A N -0.131 122.821 122.820 0.220 0.000 2.310 113 A HA 0.182 4.498 4.320 -0.008 0.000 0.260 113 A C 1.124 178.779 177.584 0.119 0.000 1.112 113 A CA -0.148 51.988 52.037 0.164 0.000 0.804 113 A CB 0.240 19.335 19.000 0.159 0.000 1.081 113 A HN 0.223 nan 8.150 nan 0.000 0.499 114 D N -0.401 120.059 120.400 0.101 0.000 2.339 114 D HA 0.276 4.912 4.640 -0.008 0.000 0.217 114 D C 0.641 176.973 176.300 0.053 0.000 1.050 114 D CA 1.174 55.217 54.000 0.072 0.000 0.856 114 D CB 0.464 41.303 40.800 0.065 0.000 0.922 114 D HN 0.660 nan 8.370 nan 0.000 0.518 115 G N 0.746 109.581 108.800 0.058 0.000 2.663 115 G HA2 0.435 4.390 3.960 -0.008 0.000 0.299 115 G HA3 0.435 4.390 3.960 -0.008 0.000 0.299 115 G C -3.017 171.877 174.900 -0.010 0.000 1.372 115 G CA -0.933 44.183 45.100 0.025 0.000 0.781 115 G HN -0.255 nan 8.290 nan 0.000 0.491 116 P HA 0.441 nan 4.420 nan 0.000 0.272 116 P C -0.552 176.552 177.300 -0.327 0.000 1.223 116 P CA -0.110 62.813 63.100 -0.294 0.000 0.784 116 P CB 1.424 32.778 31.700 -0.577 0.000 0.923 117 S N 0.801 116.399 115.700 -0.171 0.000 2.632 117 S HA 0.671 5.137 4.470 -0.008 0.000 0.289 117 S C -0.724 173.995 174.600 0.198 0.000 1.115 117 S CA -0.806 57.455 58.200 0.101 0.000 0.889 117 S CB 2.103 65.449 63.200 0.244 0.000 1.116 117 S HN 0.450 nan 8.310 nan 0.000 0.486 118 R N 1.067 121.756 120.500 0.316 0.000 2.575 118 R HA 0.710 5.046 4.340 -0.008 0.000 0.293 118 R C -2.135 174.281 176.300 0.194 0.000 0.983 118 R CA -0.449 55.787 56.100 0.227 0.000 0.887 118 R CB 1.263 31.670 30.300 0.178 0.000 1.184 118 R HN 0.497 nan 8.270 nan 0.000 0.445 119 V N 3.542 123.552 119.914 0.159 0.000 2.487 119 V HA 0.368 4.483 4.120 -0.008 0.000 0.298 119 V C -0.546 175.597 176.094 0.081 0.000 1.028 119 V CA -0.737 61.653 62.300 0.150 0.000 0.860 119 V CB 1.626 33.575 31.823 0.210 0.000 0.991 119 V HN 0.797 nan 8.190 nan 0.000 0.427 120 E N 3.608 123.819 120.200 0.019 0.000 2.187 120 E HA 0.732 5.077 4.350 -0.008 0.000 0.268 120 E C -1.803 174.817 176.600 0.033 0.000 0.896 120 E CA -0.481 55.922 56.400 0.005 0.000 0.766 120 E CB 2.192 31.866 29.700 -0.044 0.000 1.142 120 E HN 0.476 nan 8.360 nan 0.000 0.408 121 V N 3.311 123.261 119.914 0.060 0.000 2.656 121 V HA 0.391 4.506 4.120 -0.008 0.000 0.307 121 V C -0.285 175.832 176.094 0.039 0.000 1.051 121 V CA -0.761 61.597 62.300 0.097 0.000 0.893 121 V CB 1.760 33.658 31.823 0.126 0.000 0.999 121 V HN 0.789 nan 8.190 nan 0.000 0.426 122 S N 2.586 118.311 115.700 0.041 0.000 2.593 122 S HA 1.020 5.485 4.470 -0.008 0.000 0.297 122 S C 0.060 174.669 174.600 0.015 0.000 1.112 122 S CA 0.177 58.383 58.200 0.010 0.000 1.043 122 S CB 2.046 65.248 63.200 0.003 0.000 1.054 122 S HN 1.881 nan 8.310 nan 0.000 0.516 123 G N 0.482 109.280 108.800 -0.003 0.000 2.347 123 G HA2 0.423 4.378 3.960 -0.008 0.000 0.224 123 G HA3 0.423 4.378 3.960 -0.008 0.000 0.224 123 G C -0.183 174.711 174.900 -0.010 0.000 1.318 123 G CA -0.401 44.701 45.100 0.002 0.000 1.016 123 G HN 1.297 nan 8.290 nan 0.000 0.469 124 G N -0.879 107.925 108.800 0.007 0.000 2.444 124 G HA2 0.572 4.527 3.960 -0.008 0.000 0.268 124 G HA3 0.572 4.527 3.960 -0.008 0.000 0.268 124 G C 0.920 175.803 174.900 -0.028 0.000 1.203 124 G CA 1.166 46.272 45.100 0.010 0.000 0.835 124 G HN 1.643 nan 8.290 nan 0.000 0.543 125 T N -2.333 112.180 114.554 -0.068 0.000 3.004 125 T HA 0.252 4.598 4.350 -0.008 0.000 0.266 125 T C 0.326 174.989 174.700 -0.062 0.000 0.986 125 T CA 0.057 62.099 62.100 -0.095 0.000 0.902 125 T CB 0.664 69.429 68.868 -0.171 0.000 1.118 125 T HN 0.377 nan 8.240 nan 0.000 0.522 126 D N 2.024 122.425 120.400 0.003 0.000 2.895 126 D HA 0.232 4.868 4.640 -0.008 0.000 0.350 126 D C -0.763 175.658 176.300 0.201 0.000 1.389 126 D CA -0.357 53.708 54.000 0.108 0.000 0.812 126 D CB 0.524 41.418 40.800 0.157 0.000 1.164 126 D HN 0.220 nan 8.370 nan 0.000 0.455 127 N N 1.769 120.554 118.700 0.142 0.000 2.509 127 N HA 0.351 5.086 4.740 -0.008 0.000 0.287 127 N C -2.290 173.315 175.510 0.158 0.000 1.121 127 N CA -1.128 51.995 53.050 0.121 0.000 0.977 127 N CB 1.080 39.606 38.487 0.065 0.000 1.167 127 N HN -0.044 nan 8.380 nan 0.000 0.476 128 P HA 0.248 nan 4.420 nan 0.000 0.277 128 P C -0.084 177.221 177.300 0.008 0.000 1.271 128 P CA -0.199 62.918 63.100 0.029 0.000 0.795 128 P CB 0.552 32.211 31.700 -0.069 0.000 1.101 129 S N -2.362 113.327 115.700 -0.019 0.000 3.482 129 S HA -0.016 4.449 4.470 -0.008 0.000 0.294 129 S C -0.000 174.593 174.600 -0.012 0.000 1.244 129 S CA 1.089 59.292 58.200 0.005 0.000 0.911 129 S CB -1.824 61.395 63.200 0.030 0.000 1.070 129 S HN 0.950 nan 8.310 nan 0.000 0.614 130 A N 0.510 123.304 122.820 -0.042 0.000 2.594 130 A HA 0.755 5.070 4.320 -0.008 0.000 0.295 130 A C -3.199 174.301 177.584 -0.140 0.000 1.071 130 A CA -1.454 50.539 52.037 -0.073 0.000 0.685 130 A CB 1.260 20.238 19.000 -0.037 0.000 1.285 130 A HN 0.052 nan 8.150 nan 0.000 0.405 131 P HA 0.418 nan 4.420 nan 0.000 0.282 131 P C -2.777 174.406 177.300 -0.195 0.000 1.262 131 P CA -1.251 61.694 63.100 -0.258 0.000 0.773 131 P CB 0.171 31.805 31.700 -0.109 0.000 0.879 132 P HA 0.030 nan 4.420 nan 0.000 0.269 132 P C 0.916 178.142 177.300 -0.124 0.000 1.209 132 P CA 0.052 62.948 63.100 -0.340 0.000 0.776 132 P CB 0.438 31.730 31.700 -0.680 0.000 0.876 133 A N 2.963 125.716 122.820 -0.112 0.000 1.948 133 A HA -0.247 4.068 4.320 -0.008 0.000 0.220 133 A C 1.705 179.264 177.584 -0.042 0.000 1.177 133 A CA 2.000 53.999 52.037 -0.062 0.000 0.636 133 A CB -1.246 17.700 19.000 -0.089 0.000 0.815 133 A HN 0.480 nan 8.150 nan 0.000 0.449 134 D N -1.492 118.874 120.400 -0.056 0.000 2.219 134 D HA -0.101 4.534 4.640 -0.008 0.000 0.205 134 D C 1.532 177.814 176.300 -0.030 0.000 0.970 134 D CA 1.003 54.980 54.000 -0.039 0.000 0.851 134 D CB -0.354 40.429 40.800 -0.028 0.000 0.943 134 D HN 0.545 nan 8.370 nan 0.000 0.488 135 F N 1.434 121.282 119.950 -0.170 0.000 2.113 135 F HA -0.154 4.368 4.527 -0.009 0.000 0.297 135 F C 2.082 177.814 175.800 -0.114 0.000 1.103 135 F CA 1.031 58.935 58.000 -0.160 0.000 1.248 135 F CB -0.037 38.844 39.000 -0.198 0.000 0.999 135 F HN -0.176 nan 8.300 nan 0.000 0.475 136 I N 0.628 121.239 120.570 0.068 0.000 2.163 136 I HA -0.291 3.874 4.170 -0.008 0.000 0.243 136 I C 2.578 178.627 176.117 -0.114 0.000 1.085 136 I CA 1.606 62.896 61.300 -0.017 0.000 1.347 136 I CB -1.319 36.718 38.000 0.063 0.000 1.044 136 I HN 0.242 nan 8.210 nan 0.000 0.408 137 R N 1.036 121.484 120.500 -0.087 0.000 2.075 137 R HA -0.096 4.239 4.340 -0.008 0.000 0.232 137 R C 2.232 178.459 176.300 -0.121 0.000 1.126 137 R CA 1.320 57.371 56.100 -0.081 0.000 0.963 137 R CB 0.079 30.347 30.300 -0.053 0.000 0.858 137 R HN 0.297 nan 8.270 nan 0.000 0.435 138 R N -1.085 119.316 120.500 -0.166 0.000 2.308 138 R HA 0.141 4.476 4.340 -0.008 0.000 0.202 138 R C 1.572 177.722 176.300 -0.250 0.000 0.898 138 R CA 0.058 56.057 56.100 -0.168 0.000 1.046 138 R CB 0.872 31.099 30.300 -0.122 0.000 1.026 138 R HN 0.075 nan 8.270 nan 0.000 0.512 139 V N -0.118 119.540 119.914 -0.426 0.000 2.840 139 V HA -0.021 4.094 4.120 -0.008 0.000 0.234 139 V C 1.541 177.344 176.094 -0.485 0.000 1.159 139 V CA 0.445 62.409 62.300 -0.560 0.000 1.194 139 V CB -0.081 31.111 31.823 -1.051 0.000 0.971 139 V HN 0.089 nan 8.190 nan 0.000 0.494 140 L N 0.567 121.462 121.223 -0.547 0.000 2.049 140 L HA 0.019 4.354 4.340 -0.008 0.000 0.203 140 L C 2.297 179.061 176.870 -0.178 0.000 1.074 140 L CA 2.017 56.675 54.840 -0.303 0.000 0.749 140 L CB -0.640 41.315 42.059 -0.174 0.000 0.907 140 L HN 0.338 nan 8.230 nan 0.000 0.439 141 E N -0.246 119.862 120.200 -0.153 0.000 2.118 141 E HA -0.204 4.142 4.350 -0.008 0.000 0.195 141 E C -0.550 175.979 176.600 -0.119 0.000 0.992 141 E CA 1.569 57.904 56.400 -0.108 0.000 0.804 141 E CB -0.970 28.690 29.700 -0.068 0.000 0.741 141 E HN 0.490 nan 8.360 nan 0.000 0.458 142 P HA -0.149 nan 4.420 nan 0.000 0.218 142 P C 1.132 178.370 177.300 -0.103 0.000 1.149 142 P CA 1.090 64.131 63.100 -0.097 0.000 0.817 142 P CB 0.072 31.714 31.700 -0.096 0.000 0.785 143 L N -1.822 119.329 121.223 -0.119 0.000 2.095 143 L HA -0.061 4.274 4.340 -0.008 0.000 0.204 143 L C 2.391 179.185 176.870 -0.128 0.000 1.080 143 L CA 0.884 55.661 54.840 -0.104 0.000 0.759 143 L CB -0.918 41.081 42.059 -0.101 0.000 0.914 143 L HN -0.059 nan 8.230 nan 0.000 0.439 144 L N 0.124 121.249 121.223 -0.163 0.000 2.043 144 L HA -0.248 4.087 4.340 -0.008 0.000 0.212 144 L C 2.934 179.598 176.870 -0.342 0.000 1.075 144 L CA 1.349 56.036 54.840 -0.254 0.000 0.752 144 L CB -0.821 41.069 42.059 -0.283 0.000 0.891 144 L HN 0.273 nan 8.230 nan 0.000 0.432 145 A N 0.165 122.806 122.820 -0.298 0.000 1.908 145 A HA -0.239 4.076 4.320 -0.008 0.000 0.218 145 A C 2.320 179.777 177.584 -0.212 0.000 1.181 145 A CA 1.826 53.658 52.037 -0.341 0.000 0.627 145 A CB -0.396 18.546 19.000 -0.097 0.000 0.818 145 A HN 0.339 nan 8.150 nan 0.000 0.445 146 K N -0.566 119.760 120.400 -0.123 0.000 2.103 146 K HA -0.064 4.252 4.320 -0.008 0.000 0.207 146 K C 1.550 178.110 176.600 -0.067 0.000 1.048 146 K CA 1.531 57.777 56.287 -0.067 0.000 0.930 146 K CB -0.334 32.141 32.500 -0.041 0.000 0.716 146 K HN 0.566 nan 8.250 nan 0.000 0.444 147 I N -0.335 120.175 120.570 -0.100 0.000 3.111 147 I HA -0.057 4.108 4.170 -0.008 0.000 0.272 147 I C 1.173 177.250 176.117 -0.066 0.000 1.268 147 I CA 0.685 61.961 61.300 -0.039 0.000 1.467 147 I CB 0.090 38.072 38.000 -0.030 0.000 1.087 147 I HN 0.434 nan 8.210 nan 0.000 0.467 148 G N 1.396 110.052 108.800 -0.240 0.000 2.168 148 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.197 148 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.197 148 G C 0.141 174.668 174.900 -0.622 0.000 0.997 148 G CA -0.565 44.341 45.100 -0.323 0.000 0.658 148 G HN 0.265 nan 8.290 nan 0.000 0.513 149 I N 2.382 122.477 120.570 -0.792 0.000 2.354 149 I HA 0.409 4.575 4.170 -0.008 0.000 0.292 149 I C -0.185 175.355 176.117 -0.962 0.000 0.989 149 I CA -0.889 59.880 61.300 -0.886 0.000 1.188 149 I CB 1.086 38.455 38.000 -1.052 0.000 1.342 149 I HN 0.045 nan 8.210 nan 0.000 0.457 150 H N 6.711 125.597 119.070 -0.306 0.000 2.638 150 H HA 0.418 4.969 4.556 -0.008 0.000 0.317 150 H C -0.964 174.315 175.328 -0.082 0.000 1.006 150 H CA -0.425 55.523 56.048 -0.166 0.000 1.222 150 H CB 1.821 31.503 29.762 -0.133 0.000 1.419 150 H HN 0.551 nan 8.280 nan 0.000 0.489 151 Q N 2.753 122.566 119.800 0.022 0.000 2.289 151 Q HA 0.254 4.589 4.340 -0.008 0.000 0.270 151 Q C -1.526 174.511 176.000 0.062 0.000 1.038 151 Q CA -0.685 55.170 55.803 0.086 0.000 0.812 151 Q CB 2.853 31.678 28.738 0.146 0.000 1.300 151 Q HN 0.664 nan 8.270 nan 0.000 0.427 152 Q N 2.365 122.206 119.800 0.068 0.000 2.309 152 Q HA 0.457 4.793 4.340 -0.008 0.000 0.270 152 Q C -1.538 174.487 176.000 0.040 0.000 1.023 152 Q CA -0.351 55.477 55.803 0.042 0.000 0.758 152 Q CB 2.092 30.850 28.738 0.033 0.000 1.247 152 Q HN 0.598 nan 8.270 nan 0.000 0.455 153 T N 2.895 117.463 114.554 0.024 0.000 2.824 153 T HA 0.540 4.886 4.350 -0.008 0.000 0.280 153 T C -0.789 173.908 174.700 -0.005 0.000 0.995 153 T CA -0.283 61.827 62.100 0.017 0.000 1.009 153 T CB 1.529 70.406 68.868 0.016 0.000 0.955 153 T HN 0.521 nan 8.240 nan 0.000 0.452 154 T N 3.143 117.690 114.554 -0.012 0.000 2.881 154 T HA 0.456 4.802 4.350 -0.008 0.000 0.290 154 T C -0.633 174.035 174.700 -0.054 0.000 1.000 154 T CA -0.622 61.461 62.100 -0.028 0.000 0.978 154 T CB 1.266 70.122 68.868 -0.020 0.000 0.997 154 T HN 0.478 nan 8.240 nan 0.000 0.443 155 L N 4.748 125.921 121.223 -0.083 0.000 2.281 155 L HA 0.429 4.764 4.340 -0.008 0.000 0.285 155 L C 0.459 177.243 176.870 -0.143 0.000 1.074 155 L CA -0.290 54.460 54.840 -0.149 0.000 0.817 155 L CB 0.187 42.103 42.059 -0.239 0.000 1.168 155 L HN 0.737 nan 8.230 nan 0.000 0.434 156 L N 4.263 125.406 121.223 -0.133 0.000 2.357 156 L HA 0.331 4.666 4.340 -0.008 0.000 0.211 156 L C 0.826 177.633 176.870 -0.104 0.000 1.075 156 L CA 0.137 54.922 54.840 -0.092 0.000 0.830 156 L CB -0.038 41.983 42.059 -0.064 0.000 0.996 156 L HN 0.611 nan 8.230 nan 0.000 0.467 157 R N -0.607 119.795 120.500 -0.163 0.000 2.561 157 R HA 0.289 4.625 4.340 -0.008 0.000 0.266 157 R C -1.034 175.109 176.300 -0.260 0.000 1.091 157 R CA -0.651 55.361 56.100 -0.148 0.000 0.927 157 R CB 1.403 31.662 30.300 -0.068 0.000 1.240 157 R HN 0.017 nan 8.270 nan 0.000 0.449 158 H N 1.033 120.000 119.070 -0.171 0.000 2.652 158 H HA 0.279 4.829 4.556 -0.010 0.000 0.349 158 H C 0.070 175.163 175.328 -0.391 0.000 1.099 158 H CA 0.499 56.326 56.048 -0.368 0.000 1.417 158 H CB 1.828 31.255 29.762 -0.559 0.000 1.457 158 H HN 0.755 nan 8.280 nan 0.000 0.568 159 G N 3.436 112.024 108.800 -0.353 0.000 2.883 159 G HA2 0.380 4.335 3.960 -0.008 0.000 0.285 159 G HA3 0.380 4.335 3.960 -0.008 0.000 0.285 159 G C -1.022 173.748 174.900 -0.217 0.000 1.526 159 G CA -0.428 44.548 45.100 -0.207 0.000 1.062 159 G HN 0.266 nan 8.290 nan 0.000 0.550 160 F N 0.847 120.840 119.950 0.071 0.000 2.371 160 F HA 0.388 4.909 4.527 -0.011 0.000 0.329 160 F C 0.617 176.472 175.800 0.093 0.000 1.107 160 F CA -0.851 57.202 58.000 0.087 0.000 1.137 160 F CB 1.047 40.081 39.000 0.057 0.000 1.214 160 F HN 0.505 nan 8.300 nan 0.000 0.536 161 Y N 4.849 125.278 120.300 0.214 0.000 2.425 161 Y HA 0.233 4.781 4.550 -0.005 0.000 0.331 161 Y C -1.497 174.470 175.900 0.111 0.000 1.157 161 Y CA -1.544 56.629 58.100 0.123 0.000 1.372 161 Y CB 0.730 39.245 38.460 0.092 0.000 1.253 161 Y HN 0.349 nan 8.280 nan 0.000 0.536 162 P HA 0.277 nan 4.420 nan 0.000 0.280 162 P C 0.154 177.242 177.300 -0.353 0.000 1.431 162 P CA 0.425 62.935 63.100 -0.984 0.000 1.058 162 P CB 0.621 31.597 31.700 -1.207 0.000 1.521 163 A N 0.116 122.853 122.820 -0.138 0.000 2.072 163 A HA 0.435 4.750 4.320 -0.008 0.000 0.216 163 A C 1.479 179.045 177.584 -0.031 0.000 1.156 163 A CA 1.100 53.101 52.037 -0.061 0.000 0.701 163 A CB -1.218 17.781 19.000 -0.002 0.000 0.816 163 A HN 0.362 nan 8.150 nan 0.000 0.458 164 G N -1.138 107.658 108.800 -0.007 0.000 2.582 164 G HA2 0.147 4.102 3.960 -0.008 0.000 0.288 164 G HA3 0.147 4.102 3.960 -0.008 0.000 0.288 164 G C 1.399 176.296 174.900 -0.005 0.000 1.247 164 G CA 1.094 46.194 45.100 0.000 0.000 0.972 164 G HN 2.103 nan 8.290 nan 0.000 0.557 165 G N -1.409 107.383 108.800 -0.012 0.000 2.148 165 G HA2 0.249 4.205 3.960 -0.008 0.000 0.254 165 G HA3 0.249 4.205 3.960 -0.008 0.000 0.254 165 G C 1.468 176.349 174.900 -0.033 0.000 0.981 165 G CA 1.132 46.223 45.100 -0.014 0.000 0.670 165 G HN 2.378 nan 8.290 nan 0.000 0.528 166 G N -1.380 107.387 108.800 -0.055 0.000 2.572 166 G HA2 0.639 4.594 3.960 -0.008 0.000 0.261 166 G HA3 0.639 4.594 3.960 -0.008 0.000 0.261 166 G C -0.455 174.399 174.900 -0.077 0.000 1.197 166 G CA 0.185 45.228 45.100 -0.095 0.000 0.870 166 G HN 1.083 nan 8.290 nan 0.000 0.548 167 V N 0.504 120.358 119.914 -0.099 0.000 2.668 167 V HA 0.450 4.566 4.120 -0.008 0.000 0.304 167 V C -0.538 175.503 176.094 -0.087 0.000 1.071 167 V CA -0.595 61.662 62.300 -0.072 0.000 0.894 167 V CB 1.868 33.655 31.823 -0.060 0.000 1.008 167 V HN 0.595 nan 8.190 nan 0.000 0.425 168 V N 3.236 123.115 119.914 -0.057 0.000 2.656 168 V HA 0.944 5.060 4.120 -0.008 0.000 0.307 168 V C 0.085 176.168 176.094 -0.018 0.000 1.051 168 V CA -0.433 61.835 62.300 -0.053 0.000 0.893 168 V CB 1.938 33.730 31.823 -0.050 0.000 0.999 168 V HN 1.052 nan 8.190 nan 0.000 0.426 169 A N 2.806 125.618 122.820 -0.014 0.000 2.401 169 A HA 0.925 5.240 4.320 -0.008 0.000 0.310 169 A C -0.393 177.208 177.584 0.028 0.000 1.075 169 A CA -0.568 51.475 52.037 0.011 0.000 0.746 169 A CB 1.942 20.941 19.000 -0.001 0.000 1.277 169 A HN 0.706 nan 8.150 nan 0.000 0.425 170 T N 1.916 116.504 114.554 0.057 0.000 2.848 170 T HA 0.449 4.794 4.350 -0.008 0.000 0.285 170 T C -0.949 173.812 174.700 0.101 0.000 0.995 170 T CA -0.492 61.653 62.100 0.075 0.000 0.970 170 T CB 1.336 70.257 68.868 0.088 0.000 0.976 170 T HN 0.609 nan 8.240 nan 0.000 0.441 171 E N 2.447 122.707 120.200 0.100 0.000 2.197 171 E HA 0.537 4.882 4.350 -0.008 0.000 0.281 171 E C -0.336 176.334 176.600 0.116 0.000 0.995 171 E CA -0.494 55.979 56.400 0.122 0.000 0.808 171 E CB 1.922 31.691 29.700 0.115 0.000 1.093 171 E HN 0.511 nan 8.360 nan 0.000 0.394 172 V N -0.400 119.581 119.914 0.111 0.000 2.876 172 V HA 0.667 4.783 4.120 -0.008 0.000 0.312 172 V C -0.037 176.093 176.094 0.060 0.000 1.085 172 V CA -0.906 61.472 62.300 0.131 0.000 0.945 172 V CB 2.111 34.061 31.823 0.210 0.000 1.017 172 V HN 0.453 nan 8.190 nan 0.000 0.428 173 S N 3.186 118.926 115.700 0.067 0.000 2.532 173 S HA 0.748 5.214 4.470 -0.008 0.000 0.301 173 S C -2.774 171.840 174.600 0.023 0.000 1.083 173 S CA -1.128 57.080 58.200 0.012 0.000 1.025 173 S CB 1.969 65.166 63.200 -0.005 0.000 1.056 173 S HN 0.778 nan 8.310 nan 0.000 0.494 174 P HA 0.131 nan 4.420 nan 0.000 0.268 174 P C -0.788 176.421 177.300 -0.152 0.000 1.205 174 P CA -0.399 62.672 63.100 -0.049 0.000 0.771 174 P CB 0.303 31.982 31.700 -0.036 0.000 0.858 175 V N 2.656 122.384 119.914 -0.310 0.000 2.599 175 V HA 0.081 4.196 4.120 -0.008 0.000 0.300 175 V C 1.473 177.346 176.094 -0.369 0.000 1.034 175 V CA 1.129 63.141 62.300 -0.479 0.000 1.115 175 V CB 0.151 31.417 31.823 -0.927 0.000 0.934 175 V HN 0.746 nan 8.190 nan 0.000 0.485 176 A N 4.045 126.693 122.820 -0.288 0.000 1.924 176 A HA 0.337 4.653 4.320 -0.008 0.000 0.211 176 A C 1.094 178.551 177.584 -0.212 0.000 1.198 176 A CA 0.878 52.799 52.037 -0.194 0.000 0.657 176 A CB 0.268 19.195 19.000 -0.123 0.000 0.852 176 A HN 0.757 nan 8.150 nan 0.000 0.454 177 S N -1.463 114.072 115.700 -0.274 0.000 2.543 177 S HA 0.625 5.091 4.470 -0.008 0.000 0.271 177 S C -1.608 172.828 174.600 -0.273 0.000 1.148 177 S CA -0.692 57.389 58.200 -0.198 0.000 0.914 177 S CB 0.472 63.625 63.200 -0.079 0.000 1.096 177 S HN 0.148 nan 8.310 nan 0.000 0.471 178 F N 3.395 123.322 119.950 -0.038 0.000 2.379 178 F HA 0.550 5.073 4.527 -0.008 0.000 0.332 178 F C 1.090 176.869 175.800 -0.035 0.000 1.096 178 F CA -0.415 57.556 58.000 -0.049 0.000 1.105 178 F CB 1.111 40.097 39.000 -0.023 0.000 1.189 178 F HN 0.498 nan 8.300 nan 0.000 0.515 179 N N -0.051 118.753 118.700 0.172 0.000 2.381 179 N HA 0.367 5.102 4.740 -0.008 0.000 0.294 179 N C -1.134 174.424 175.510 0.079 0.000 1.216 179 N CA -0.624 52.481 53.050 0.091 0.000 0.803 179 N CB 1.724 40.236 38.487 0.041 0.000 1.372 179 N HN 0.364 nan 8.380 nan 0.000 0.500 180 T N 1.326 115.908 114.554 0.046 0.000 2.744 180 T HA 0.306 4.651 4.350 -0.008 0.000 0.291 180 T C -0.081 174.638 174.700 0.031 0.000 0.957 180 T CA -0.353 61.765 62.100 0.030 0.000 1.002 180 T CB 0.354 69.232 68.868 0.016 0.000 0.919 180 T HN 0.194 nan 8.240 nan 0.000 0.468 181 L N 4.522 125.770 121.223 0.040 0.000 2.275 181 L HA 0.448 4.783 4.340 -0.008 0.000 0.288 181 L C -0.440 176.471 176.870 0.067 0.000 1.046 181 L CA -0.011 54.858 54.840 0.048 0.000 0.805 181 L CB 1.077 43.164 42.059 0.047 0.000 1.193 181 L HN 0.586 nan 8.230 nan 0.000 0.426 182 Q N 5.880 125.716 119.800 0.060 0.000 2.325 182 Q HA 0.617 4.952 4.340 -0.008 0.000 0.270 182 Q C -1.415 174.635 176.000 0.083 0.000 1.020 182 Q CA -0.477 55.369 55.803 0.071 0.000 0.785 182 Q CB 2.410 31.174 28.738 0.043 0.000 1.259 182 Q HN 0.625 nan 8.270 nan 0.000 0.452 183 L N 0.581 121.881 121.223 0.127 0.000 2.323 183 L HA 0.852 5.188 4.340 -0.008 0.000 0.265 183 L C 0.364 177.315 176.870 0.135 0.000 1.012 183 L CA -0.547 54.371 54.840 0.131 0.000 0.820 183 L CB 2.136 44.294 42.059 0.164 0.000 1.334 183 L HN 0.823 nan 8.230 nan 0.000 0.427 184 G N 0.208 109.074 108.800 0.109 0.000 3.508 184 G HA2 0.161 4.117 3.960 -0.008 0.000 0.172 184 G HA3 0.161 4.117 3.960 -0.008 0.000 0.172 184 G C -0.878 174.071 174.900 0.081 0.000 1.231 184 G CA -0.289 44.866 45.100 0.091 0.000 1.218 184 G HN 0.615 nan 8.290 nan 0.000 0.709 185 E N 0.669 120.901 120.200 0.054 0.000 2.418 185 E HA 0.222 4.567 4.350 -0.008 0.000 0.261 185 E C 1.013 177.638 176.600 0.042 0.000 1.070 185 E CA -0.289 56.134 56.400 0.039 0.000 0.931 185 E CB 1.602 31.317 29.700 0.024 0.000 0.954 185 E HN 0.497 nan 8.360 nan 0.000 0.439 186 R N 2.090 122.606 120.500 0.027 0.000 2.115 186 R HA 0.003 4.338 4.340 -0.008 0.000 0.226 186 R C 0.886 177.209 176.300 0.038 0.000 1.100 186 R CA 1.334 57.458 56.100 0.040 0.000 0.980 186 R CB -0.589 29.708 30.300 -0.005 0.000 0.875 186 R HN 0.880 nan 8.270 nan 0.000 0.445 187 G N 0.496 109.310 108.800 0.023 0.000 2.698 187 G HA2 -0.287 3.669 3.960 -0.008 0.000 0.233 187 G HA3 -0.287 3.669 3.960 -0.008 0.000 0.233 187 G C -1.019 173.895 174.900 0.024 0.000 1.352 187 G CA -0.225 44.888 45.100 0.023 0.000 0.879 187 G HN 0.432 nan 8.290 nan 0.000 0.567 188 N N 0.105 118.820 118.700 0.026 0.000 2.482 188 N HA 0.340 5.075 4.740 -0.008 0.000 0.260 188 N C 0.884 176.417 175.510 0.038 0.000 1.236 188 N CA -0.416 52.652 53.050 0.030 0.000 0.938 188 N CB 0.346 38.848 38.487 0.026 0.000 1.128 188 N HN 0.485 nan 8.380 nan 0.000 0.448 189 I N 1.973 122.573 120.570 0.051 0.000 2.556 189 I HA -0.045 4.120 4.170 -0.008 0.000 0.284 189 I C 1.463 177.597 176.117 0.028 0.000 1.114 189 I CA 0.126 61.462 61.300 0.060 0.000 1.418 189 I CB 0.589 38.645 38.000 0.095 0.000 1.394 189 I HN 0.270 nan 8.210 nan 0.000 0.552 190 V N 5.377 125.286 119.914 -0.009 0.000 2.581 190 V HA 0.022 4.137 4.120 -0.008 0.000 0.240 190 V C 0.427 176.382 176.094 -0.231 0.000 1.054 190 V CA 0.838 63.090 62.300 -0.079 0.000 1.076 190 V CB -0.008 31.779 31.823 -0.061 0.000 0.748 190 V HN 0.951 nan 8.190 nan 0.000 0.474 191 Q N -1.191 118.500 119.800 -0.181 0.000 2.578 191 Q HA 0.598 4.933 4.340 -0.008 0.000 0.284 191 Q C -1.583 174.459 176.000 0.070 0.000 0.960 191 Q CA -0.652 54.963 55.803 -0.314 0.000 0.809 191 Q CB 1.863 30.289 28.738 -0.520 0.000 1.462 191 Q HN 0.199 nan 8.270 nan 0.000 0.392 192 M N 1.547 121.355 119.600 0.347 0.000 2.383 192 M HA 0.559 5.034 4.480 -0.008 0.000 0.325 192 M C -0.885 175.525 176.300 0.183 0.000 1.092 192 M CA -0.613 54.804 55.300 0.194 0.000 0.961 192 M CB 2.408 35.076 32.600 0.113 0.000 1.672 192 M HN 0.712 nan 8.290 nan 0.000 0.438 193 R N 1.522 122.084 120.500 0.104 0.000 2.439 193 R HA 0.674 5.010 4.340 -0.008 0.000 0.310 193 R C -0.847 175.503 176.300 0.084 0.000 0.955 193 R CA -0.391 55.766 56.100 0.093 0.000 0.853 193 R CB 1.621 31.963 30.300 0.069 0.000 1.171 193 R HN 0.899 nan 8.270 nan 0.000 0.449 194 G N 2.933 111.787 108.800 0.089 0.000 2.356 194 G HA2 0.409 4.365 3.960 -0.008 0.000 0.322 194 G HA3 0.409 4.365 3.960 -0.008 0.000 0.322 194 G C -1.050 173.904 174.900 0.090 0.000 1.125 194 G CA -0.465 44.692 45.100 0.096 0.000 0.885 194 G HN 0.657 nan 8.290 nan 0.000 0.467 195 E N 0.306 120.566 120.200 0.099 0.000 2.293 195 E HA 0.521 4.866 4.350 -0.008 0.000 0.270 195 E C -1.214 175.449 176.600 0.105 0.000 0.879 195 E CA -0.780 55.678 56.400 0.098 0.000 0.756 195 E CB 3.096 32.856 29.700 0.101 0.000 1.208 195 E HN 0.263 nan 8.360 nan 0.000 0.428 196 V N 2.572 122.544 119.914 0.097 0.000 2.656 196 V HA 0.387 4.502 4.120 -0.008 0.000 0.307 196 V C -1.011 175.138 176.094 0.090 0.000 1.051 196 V CA -0.905 61.448 62.300 0.088 0.000 0.893 196 V CB 1.847 33.709 31.823 0.064 0.000 0.999 196 V HN 0.496 nan 8.190 nan 0.000 0.426 197 L N 5.634 126.900 121.223 0.071 0.000 2.313 197 L HA 0.688 5.023 4.340 -0.008 0.000 0.283 197 L C -1.052 175.803 176.870 -0.026 0.000 1.013 197 L CA 0.113 54.965 54.840 0.020 0.000 0.816 197 L CB 1.159 43.212 42.059 -0.009 0.000 1.236 197 L HN 0.568 nan 8.230 nan 0.000 0.419 198 L N 4.967 126.147 121.223 -0.072 0.000 2.386 198 L HA 0.896 5.231 4.340 -0.008 0.000 0.271 198 L C -0.785 175.989 176.870 -0.159 0.000 0.993 198 L CA -0.786 53.986 54.840 -0.114 0.000 0.819 198 L CB 2.061 44.069 42.059 -0.084 0.000 1.294 198 L HN 0.801 nan 8.230 nan 0.000 0.414 199 A N 1.529 124.201 122.820 -0.247 0.000 2.414 199 A HA 0.612 4.927 4.320 -0.008 0.000 0.286 199 A C 0.382 177.826 177.584 -0.233 0.000 1.073 199 A CA 0.181 52.078 52.037 -0.234 0.000 0.727 199 A CB 1.359 20.198 19.000 -0.269 0.000 1.215 199 A HN 1.056 nan 8.150 nan 0.000 0.430 200 G N 0.693 109.409 108.800 -0.140 0.000 2.198 200 G HA2 -0.025 3.930 3.960 -0.008 0.000 0.260 200 G HA3 -0.025 3.930 3.960 -0.008 0.000 0.260 200 G C -0.027 174.798 174.900 -0.123 0.000 1.025 200 G CA 0.535 45.565 45.100 -0.116 0.000 0.769 200 G HN 1.607 nan 8.290 nan 0.000 0.507 201 V N 0.171 120.005 119.914 -0.133 0.000 2.709 201 V HA 0.553 4.668 4.120 -0.008 0.000 0.308 201 V C -1.971 174.031 176.094 -0.154 0.000 1.062 201 V CA -1.729 60.485 62.300 -0.143 0.000 0.901 201 V CB 2.342 34.068 31.823 -0.162 0.000 1.003 201 V HN 0.113 nan 8.190 nan 0.000 0.425 202 P HA 0.260 nan 4.420 nan 0.000 0.269 202 P C 0.598 177.720 177.300 -0.298 0.000 1.209 202 P CA -0.177 62.779 63.100 -0.240 0.000 0.776 202 P CB 0.562 32.064 31.700 -0.329 0.000 0.876 203 R N 1.344 121.753 120.500 -0.152 0.000 2.189 203 R HA -0.148 4.187 4.340 -0.008 0.000 0.223 203 R C 1.918 178.177 176.300 -0.068 0.000 1.092 203 R CA 1.371 57.421 56.100 -0.083 0.000 0.989 203 R CB -0.774 29.519 30.300 -0.012 0.000 0.876 203 R HN 0.741 nan 8.270 nan 0.000 0.457 204 H N -0.834 118.238 119.070 0.003 0.000 2.491 204 H HA 0.010 4.562 4.556 -0.007 0.000 0.290 204 H C 1.734 177.065 175.328 0.005 0.000 1.050 204 H CA 0.831 56.882 56.048 0.005 0.000 1.309 204 H CB -0.507 29.257 29.762 0.003 0.000 1.392 204 H HN -0.137 nan 8.280 nan 0.000 0.554 205 V N 1.240 120.977 119.914 -0.295 0.000 2.295 205 V HA -0.280 3.836 4.120 -0.008 0.000 0.246 205 V C 2.867 178.948 176.094 -0.021 0.000 1.049 205 V CA 1.888 64.121 62.300 -0.113 0.000 1.024 205 V CB -1.277 30.430 31.823 -0.193 0.000 0.648 205 V HN 0.769 nan 8.190 nan 0.000 0.447 206 A N -0.189 122.610 122.820 -0.035 0.000 1.902 206 A HA -0.263 4.052 4.320 -0.008 0.000 0.217 206 A C 2.145 179.751 177.584 0.036 0.000 1.181 206 A CA 2.009 54.051 52.037 0.008 0.000 0.623 206 A CB -0.526 18.479 19.000 0.007 0.000 0.818 206 A HN 0.650 nan 8.150 nan 0.000 0.443 207 E N -0.444 119.783 120.200 0.045 0.000 2.085 207 E HA -0.219 4.127 4.350 -0.008 0.000 0.194 207 E C 2.282 178.918 176.600 0.060 0.000 0.994 207 E CA 1.449 57.883 56.400 0.057 0.000 0.801 207 E CB -0.197 29.544 29.700 0.068 0.000 0.743 207 E HN 0.567 nan 8.360 nan 0.000 0.453 208 R N 0.810 121.354 120.500 0.073 0.000 2.092 208 R HA -0.097 4.239 4.340 -0.008 0.000 0.231 208 R C 2.183 178.515 176.300 0.055 0.000 1.119 208 R CA 1.181 57.321 56.100 0.066 0.000 0.970 208 R CB -0.069 30.284 30.300 0.088 0.000 0.864 208 R HN 0.211 nan 8.270 nan 0.000 0.440 209 E N 0.373 120.605 120.200 0.053 0.000 2.072 209 E HA -0.140 4.205 4.350 -0.008 0.000 0.191 209 E C 1.892 178.531 176.600 0.066 0.000 0.985 209 E CA 0.770 57.203 56.400 0.056 0.000 0.801 209 E CB 0.051 29.783 29.700 0.052 0.000 0.750 209 E HN 0.185 nan 8.360 nan 0.000 0.452 210 I N 1.183 121.792 120.570 0.064 0.000 2.226 210 I HA -0.237 3.929 4.170 -0.008 0.000 0.245 210 I C 2.472 178.628 176.117 0.065 0.000 1.100 210 I CA 1.161 62.503 61.300 0.070 0.000 1.374 210 I CB -1.278 36.759 38.000 0.062 0.000 1.057 210 I HN 0.044 nan 8.210 nan 0.000 0.413 211 A N 0.226 123.076 122.820 0.051 0.000 1.933 211 A HA -0.179 4.136 4.320 -0.008 0.000 0.218 211 A C 2.399 180.003 177.584 0.033 0.000 1.175 211 A CA 2.239 54.299 52.037 0.039 0.000 0.628 211 A CB -0.957 18.061 19.000 0.031 0.000 0.814 211 A HN 0.416 nan 8.150 nan 0.000 0.444 212 T N 0.386 114.963 114.554 0.039 0.000 2.821 212 T HA -0.029 4.317 4.350 -0.008 0.000 0.267 212 T C 1.796 176.521 174.700 0.041 0.000 1.046 212 T CA 1.252 63.369 62.100 0.029 0.000 1.139 212 T CB -0.321 68.567 68.868 0.034 0.000 0.871 212 T HN 0.372 nan 8.240 nan 0.000 0.454 213 L N 0.852 122.129 121.223 0.091 0.000 2.017 213 L HA -0.093 4.243 4.340 -0.008 0.000 0.208 213 L C 3.069 180.026 176.870 0.145 0.000 1.073 213 L CA 1.349 56.293 54.840 0.174 0.000 0.745 213 L CB -0.724 41.457 42.059 0.204 0.000 0.894 213 L HN 0.242 nan 8.230 nan 0.000 0.432 214 A N 0.275 123.151 122.820 0.093 0.000 2.024 214 A HA -0.131 4.184 4.320 -0.008 0.000 0.220 214 A C 2.319 179.904 177.584 0.002 0.000 1.164 214 A CA 1.578 53.651 52.037 0.059 0.000 0.643 214 A CB -1.102 17.923 19.000 0.041 0.000 0.806 214 A HN 0.483 nan 8.150 nan 0.000 0.451 215 G N -1.589 107.197 108.800 -0.025 0.000 2.471 215 G HA2 0.005 3.960 3.960 -0.008 0.000 0.219 215 G HA3 0.005 3.960 3.960 -0.008 0.000 0.219 215 G C 1.523 176.335 174.900 -0.148 0.000 1.125 215 G CA 1.295 46.356 45.100 -0.066 0.000 0.775 215 G HN 0.504 nan 8.290 nan 0.000 0.548 216 S N -1.103 114.441 115.700 -0.260 0.000 2.575 216 S HA 0.432 4.897 4.470 -0.008 0.000 0.230 216 S C -0.276 173.889 174.600 -0.725 0.000 1.062 216 S CA -0.304 57.548 58.200 -0.581 0.000 0.913 216 S CB 0.409 63.067 63.200 -0.903 0.000 0.837 216 S HN 0.166 nan 8.310 nan 0.000 0.487 217 F N 1.052 121.007 119.950 0.010 0.000 2.576 217 F HA 0.504 5.026 4.527 -0.008 0.000 0.313 217 F C 0.136 175.927 175.800 -0.014 0.000 1.078 217 F CA -1.140 56.867 58.000 0.011 0.000 0.921 217 F CB 1.332 40.353 39.000 0.035 0.000 1.232 217 F HN -0.314 nan 8.300 nan 0.000 0.459 218 S N 2.860 118.652 115.700 0.153 0.000 2.448 218 S HA 0.459 4.925 4.470 -0.008 0.000 0.279 218 S C -0.349 174.204 174.600 -0.079 0.000 1.195 218 S CA -0.491 57.703 58.200 -0.010 0.000 1.051 218 S CB -0.134 63.020 63.200 -0.076 0.000 0.948 218 S HN 0.358 nan 8.310 nan 0.000 0.493 219 L N 4.184 125.370 121.223 -0.061 0.000 2.257 219 L HA 0.367 4.702 4.340 -0.008 0.000 0.290 219 L C 0.655 177.457 176.870 -0.113 0.000 1.044 219 L CA -0.584 54.241 54.840 -0.024 0.000 0.810 219 L CB 0.780 42.874 42.059 0.059 0.000 1.193 219 L HN 0.754 nan 8.230 nan 0.000 0.425 220 H N 0.444 119.548 119.070 0.057 0.000 2.470 220 H HA 0.109 4.660 4.556 -0.008 0.000 0.289 220 H C 0.158 175.509 175.328 0.039 0.000 1.033 220 H CA 0.455 56.529 56.048 0.044 0.000 1.331 220 H CB 0.377 30.161 29.762 0.038 0.000 1.414 220 H HN 0.519 nan 8.280 nan 0.000 0.545 221 E N 0.544 120.838 120.200 0.157 0.000 2.292 221 E HA 0.304 4.649 4.350 -0.008 0.000 0.272 221 E C -1.292 175.357 176.600 0.081 0.000 0.881 221 E CA -0.717 55.745 56.400 0.103 0.000 0.754 221 E CB 1.477 31.233 29.700 0.092 0.000 1.201 221 E HN 0.193 nan 8.360 nan 0.000 0.425 222 Q N 2.408 122.246 119.800 0.064 0.000 2.304 222 Q HA 0.481 4.816 4.340 -0.008 0.000 0.270 222 Q C -1.381 174.650 176.000 0.052 0.000 1.035 222 Q CA -1.019 54.820 55.803 0.061 0.000 0.781 222 Q CB 1.992 30.763 28.738 0.056 0.000 1.261 222 Q HN 0.345 nan 8.270 nan 0.000 0.444 223 N N 2.623 121.357 118.700 0.056 0.000 2.352 223 N HA 0.532 5.267 4.740 -0.008 0.000 0.291 223 N C -1.338 174.211 175.510 0.065 0.000 1.040 223 N CA -0.316 52.763 53.050 0.048 0.000 0.864 223 N CB 1.821 40.331 38.487 0.038 0.000 1.440 223 N HN 0.501 nan 8.380 nan 0.000 0.483 224 I N 1.176 121.785 120.570 0.064 0.000 2.389 224 I HA 0.223 4.388 4.170 -0.008 0.000 0.288 224 I C -0.311 175.883 176.117 0.129 0.000 0.999 224 I CA -0.566 60.785 61.300 0.085 0.000 1.129 224 I CB 1.563 39.601 38.000 0.063 0.000 1.288 224 I HN 0.394 nan 8.210 nan 0.000 0.444 225 H N 6.771 125.854 119.070 0.022 0.000 2.638 225 H HA 0.376 4.927 4.556 -0.008 0.000 0.317 225 H C -0.896 174.437 175.328 0.008 0.000 1.006 225 H CA -0.798 55.263 56.048 0.021 0.000 1.222 225 H CB 0.958 30.738 29.762 0.029 0.000 1.419 225 H HN 0.505 nan 8.280 nan 0.000 0.489 226 N N 6.609 125.416 118.700 0.178 0.000 2.501 226 N HA 0.148 4.884 4.740 -0.008 0.000 0.245 226 N C -0.246 175.265 175.510 0.001 0.000 0.974 226 N CA -0.325 52.744 53.050 0.032 0.000 0.941 226 N CB 1.481 39.994 38.487 0.044 0.000 1.122 226 N HN 0.544 nan 8.380 nan 0.000 0.507 227 L N 2.643 123.793 121.223 -0.122 0.000 2.476 227 L HA 0.247 4.583 4.340 -0.008 0.000 0.264 227 L C -1.557 175.309 176.870 -0.005 0.000 1.224 227 L CA -1.352 53.441 54.840 -0.077 0.000 0.821 227 L CB -0.389 41.625 42.059 -0.074 0.000 1.101 227 L HN 0.196 nan 8.230 nan 0.000 0.488 228 P HA -0.066 nan 4.420 nan 0.000 0.267 228 P C -0.339 176.966 177.300 0.008 0.000 1.175 228 P CA 0.164 63.278 63.100 0.022 0.000 0.763 228 P CB 0.276 31.996 31.700 0.032 0.000 0.795 229 R N 2.184 122.686 120.500 0.003 0.000 2.502 229 R HA 0.026 4.362 4.340 -0.008 0.000 0.292 229 R C 0.771 177.065 176.300 -0.009 0.000 0.998 229 R CA 0.638 56.733 56.100 -0.008 0.000 1.056 229 R CB -1.660 28.637 30.300 -0.006 0.000 0.939 229 R HN 0.743 nan 8.270 nan 0.000 0.411 230 D N 0.643 121.028 120.400 -0.025 0.000 2.837 230 D HA -0.201 4.435 4.640 -0.008 0.000 0.230 230 D C 0.965 177.264 176.300 -0.002 0.000 1.152 230 D CA 1.707 55.691 54.000 -0.027 0.000 0.736 230 D CB -0.943 39.845 40.800 -0.020 0.000 1.084 230 D HN 0.861 nan 8.370 nan 0.000 0.429 231 Q N -1.164 118.646 119.800 0.016 0.000 2.436 231 Q HA 0.068 4.403 4.340 -0.008 0.000 0.209 231 Q C 1.445 177.529 176.000 0.140 0.000 0.965 231 Q CA 1.139 56.989 55.803 0.079 0.000 0.910 231 Q CB 0.154 28.953 28.738 0.102 0.000 0.980 231 Q HN 0.508 nan 8.270 nan 0.000 0.491 232 G N 0.862 109.659 108.800 -0.005 0.000 3.365 232 G HA2 0.276 4.232 3.960 -0.008 0.000 0.185 232 G HA3 0.276 4.232 3.960 -0.008 0.000 0.185 232 G C -2.416 172.418 174.900 -0.109 0.000 1.565 232 G CA -0.567 44.427 45.100 -0.175 0.000 0.984 232 G HN 0.120 nan 8.290 nan 0.000 0.604 233 P HA 0.521 nan 4.420 nan 0.000 0.275 233 P C -0.139 176.809 177.300 -0.587 0.000 1.228 233 P CA 0.010 62.923 63.100 -0.312 0.000 0.786 233 P CB 1.470 33.063 31.700 -0.178 0.000 0.927 234 G N 0.665 108.983 108.800 -0.803 0.000 2.547 234 G HA2 0.504 4.459 3.960 -0.008 0.000 0.291 234 G HA3 0.504 4.459 3.960 -0.008 0.000 0.291 234 G C -2.029 172.537 174.900 -0.557 0.000 1.471 234 G CA -0.484 44.017 45.100 -0.999 0.000 0.798 234 G HN 0.624 nan 8.290 nan 0.000 0.504 235 N N -0.630 117.940 118.700 -0.217 0.000 2.718 235 N HA 0.593 5.328 4.740 -0.008 0.000 0.260 235 N C -0.652 174.897 175.510 0.065 0.000 1.089 235 N CA 0.180 53.188 53.050 -0.069 0.000 1.021 235 N CB 1.958 40.399 38.487 -0.076 0.000 1.618 235 N HN 0.933 nan 8.380 nan 0.000 0.554 236 T N -0.530 114.094 114.554 0.117 0.000 2.916 236 T HA 0.826 5.172 4.350 -0.008 0.000 0.292 236 T C -1.001 173.790 174.700 0.152 0.000 1.055 236 T CA -0.606 61.605 62.100 0.185 0.000 1.009 236 T CB 1.435 70.477 68.868 0.291 0.000 1.118 236 T HN 0.151 nan 8.240 nan 0.000 0.497 237 V N 1.462 121.479 119.914 0.171 0.000 2.709 237 V HA 0.772 4.887 4.120 -0.008 0.000 0.308 237 V C -0.359 175.857 176.094 0.203 0.000 1.062 237 V CA -0.717 61.672 62.300 0.149 0.000 0.901 237 V CB 2.047 33.937 31.823 0.111 0.000 1.003 237 V HN 1.167 nan 8.190 nan 0.000 0.425 238 S N 4.459 120.272 115.700 0.189 0.000 2.569 238 S HA 0.762 5.227 4.470 -0.008 0.000 0.280 238 S C -1.448 173.254 174.600 0.171 0.000 1.111 238 S CA -0.594 57.735 58.200 0.216 0.000 0.887 238 S CB 2.091 65.406 63.200 0.191 0.000 1.095 238 S HN 0.607 nan 8.310 nan 0.000 0.476 239 L N 2.424 123.759 121.223 0.188 0.000 2.438 239 L HA 0.565 4.900 4.340 -0.008 0.000 0.270 239 L C -0.904 176.054 176.870 0.146 0.000 0.972 239 L CA -0.279 54.643 54.840 0.137 0.000 0.831 239 L CB 1.680 43.791 42.059 0.087 0.000 1.273 239 L HN 0.910 nan 8.230 nan 0.000 0.405 240 E N 3.719 123.972 120.200 0.088 0.000 2.166 240 E HA 0.520 4.866 4.350 -0.008 0.000 0.275 240 E C -1.553 175.084 176.600 0.062 0.000 0.941 240 E CA -0.614 55.821 56.400 0.059 0.000 0.784 240 E CB 1.900 31.616 29.700 0.028 0.000 1.115 240 E HN 0.462 nan 8.360 nan 0.000 0.399 241 V N 5.071 125.032 119.914 0.078 0.000 2.313 241 V HA 0.196 4.311 4.120 -0.008 0.000 0.278 241 V C -0.218 175.929 176.094 0.087 0.000 1.017 241 V CA -0.628 61.736 62.300 0.107 0.000 0.823 241 V CB 1.111 33.066 31.823 0.220 0.000 1.010 241 V HN 0.722 nan 8.190 nan 0.000 0.443 242 E N 3.565 123.798 120.200 0.054 0.000 2.130 242 E HA 0.512 4.857 4.350 -0.008 0.000 0.284 242 E C -0.391 176.234 176.600 0.042 0.000 1.018 242 E CA -0.116 56.302 56.400 0.030 0.000 0.817 242 E CB 0.967 30.663 29.700 -0.006 0.000 1.078 242 E HN 0.683 nan 8.360 nan 0.000 0.396 243 S N 3.091 118.827 115.700 0.060 0.000 2.759 243 S HA 0.162 4.627 4.470 -0.008 0.000 0.310 243 S C 0.733 175.354 174.600 0.035 0.000 1.123 243 S CA -0.833 57.402 58.200 0.059 0.000 0.959 243 S CB 1.365 64.623 63.200 0.096 0.000 1.172 243 S HN 0.626 nan 8.310 nan 0.000 0.539 244 E N 1.042 121.260 120.200 0.030 0.000 2.118 244 E HA -0.164 4.181 4.350 -0.008 0.000 0.195 244 E C 0.586 177.199 176.600 0.022 0.000 0.992 244 E CA 1.063 57.475 56.400 0.020 0.000 0.804 244 E CB -0.067 29.645 29.700 0.020 0.000 0.741 244 E HN 0.335 nan 8.360 nan 0.000 0.458 245 N N -0.410 118.310 118.700 0.035 0.000 2.220 245 N HA 0.239 4.974 4.740 -0.008 0.000 0.195 245 N C 0.100 175.632 175.510 0.038 0.000 1.123 245 N CA 0.185 53.257 53.050 0.036 0.000 0.874 245 N CB 1.717 40.230 38.487 0.043 0.000 0.995 245 N HN 0.098 nan 8.380 nan 0.000 0.498 246 I N -0.768 119.829 120.570 0.044 0.000 2.897 246 I HA 0.121 4.286 4.170 -0.008 0.000 0.299 246 I C -1.482 174.654 176.117 0.031 0.000 1.527 246 I CA -0.322 60.998 61.300 0.034 0.000 0.979 246 I CB 2.199 40.238 38.000 0.065 0.000 1.360 246 I HN -0.267 nan 8.210 nan 0.000 0.495 247 T N 4.242 118.787 114.554 -0.015 0.000 2.797 247 T HA 0.487 4.832 4.350 -0.008 0.000 0.279 247 T C -0.829 173.817 174.700 -0.089 0.000 0.991 247 T CA -0.452 61.628 62.100 -0.033 0.000 0.979 247 T CB 1.390 70.220 68.868 -0.063 0.000 0.943 247 T HN 0.368 nan 8.240 nan 0.000 0.444 248 E N 2.042 122.188 120.200 -0.090 0.000 2.320 248 E HA 0.603 4.948 4.350 -0.008 0.000 0.264 248 E C -0.511 175.913 176.600 -0.294 0.000 0.923 248 E CA -0.806 55.440 56.400 -0.256 0.000 0.796 248 E CB 2.346 31.807 29.700 -0.398 0.000 1.262 248 E HN 0.479 nan 8.360 nan 0.000 0.428 249 R N 0.967 121.176 120.500 -0.484 0.000 2.651 249 R HA 0.530 4.865 4.340 -0.008 0.000 0.278 249 R C -1.088 174.831 176.300 -0.634 0.000 1.010 249 R CA -0.590 55.322 56.100 -0.313 0.000 0.896 249 R CB 1.391 31.663 30.300 -0.046 0.000 1.211 249 R HN 0.275 nan 8.270 nan 0.000 0.456 250 F N 2.387 122.417 119.950 0.133 0.000 2.577 250 F HA 0.627 5.149 4.527 -0.008 0.000 0.318 250 F C -0.330 175.628 175.800 0.263 0.000 1.065 250 F CA -0.900 57.206 58.000 0.177 0.000 0.929 250 F CB 1.719 40.768 39.000 0.082 0.000 1.237 250 F HN 0.455 nan 8.300 nan 0.000 0.468 251 F N 0.550 120.597 119.950 0.161 0.000 2.645 251 F HA 0.873 5.396 4.527 -0.008 0.000 0.310 251 F C -2.241 173.606 175.800 0.078 0.000 1.102 251 F CA -1.251 56.808 58.000 0.099 0.000 0.952 251 F CB 1.539 40.566 39.000 0.046 0.000 1.326 251 F HN 0.461 nan 8.300 nan 0.000 0.456 252 V N 2.608 122.403 119.914 -0.198 0.000 2.925 252 V HA 0.757 4.872 4.120 -0.008 0.000 0.311 252 V C -1.687 174.339 176.094 -0.113 0.000 1.104 252 V CA -0.756 61.352 62.300 -0.320 0.000 0.954 252 V CB 2.344 34.098 31.823 -0.115 0.000 1.022 252 V HN 0.866 nan 8.190 nan 0.000 0.427 253 V N 5.069 124.907 119.914 -0.127 0.000 2.394 253 V HA 0.638 4.754 4.120 -0.008 0.000 0.282 253 V C 0.956 177.058 176.094 0.013 0.000 1.031 253 V CA 0.097 62.419 62.300 0.038 0.000 0.881 253 V CB 1.270 33.139 31.823 0.077 0.000 0.982 253 V HN 1.096 nan 8.190 nan 0.000 0.451 254 G N 3.492 112.311 108.800 0.031 0.000 2.442 254 G HA2 0.449 4.404 3.960 -0.008 0.000 0.249 254 G HA3 0.449 4.404 3.960 -0.008 0.000 0.249 254 G C -0.389 174.513 174.900 0.002 0.000 1.263 254 G CA -0.153 44.951 45.100 0.007 0.000 0.846 254 G HN 0.586 nan 8.290 nan 0.000 0.555 255 E N 0.164 120.361 120.200 -0.004 0.000 2.263 255 E HA 0.565 4.910 4.350 -0.008 0.000 0.264 255 E C 0.523 177.120 176.600 -0.004 0.000 0.923 255 E CA -0.754 55.645 56.400 -0.001 0.000 0.802 255 E CB 1.374 31.071 29.700 -0.005 0.000 1.228 255 E HN 0.641 nan 8.360 nan 0.000 0.417 256 K N 0.104 120.504 120.400 0.000 0.000 2.489 256 K HA 0.356 4.671 4.320 -0.008 0.000 0.278 256 K C 0.870 177.470 176.600 0.000 0.000 1.000 256 K CA 0.912 57.198 56.287 -0.002 0.000 1.012 256 K CB -0.713 31.790 32.500 0.005 0.000 0.903 256 K HN 0.860 nan 8.250 nan 0.000 0.485 257 R N -1.039 119.461 120.500 0.000 0.000 3.892 257 R HA -0.112 4.224 4.340 -0.008 0.000 0.441 257 R C 0.120 176.421 176.300 0.002 0.000 1.052 257 R CA 1.253 57.354 56.100 0.002 0.000 1.190 257 R CB -2.792 27.510 30.300 0.003 0.000 1.808 257 R HN 1.385 nan 8.270 nan 0.000 0.538 258 V N 2.613 122.527 119.914 0.001 0.000 2.370 258 V HA 0.620 4.735 4.120 -0.008 0.000 0.283 258 V C 1.175 177.273 176.094 0.006 0.000 1.023 258 V CA -0.386 61.915 62.300 0.001 0.000 0.857 258 V CB 1.661 33.483 31.823 -0.002 0.000 0.985 258 V HN 1.009 nan 8.190 nan 0.000 0.443 259 S N 4.339 120.045 115.700 0.010 0.000 2.573 259 S HA 0.333 4.799 4.470 -0.008 0.000 0.277 259 S C 1.491 176.104 174.600 0.021 0.000 1.346 259 S CA 0.144 58.355 58.200 0.019 0.000 1.034 259 S CB 1.352 64.564 63.200 0.019 0.000 0.879 259 S HN 1.157 nan 8.310 nan 0.000 0.528 260 A N 2.084 124.923 122.820 0.031 0.000 1.917 260 A HA -0.134 4.181 4.320 -0.008 0.000 0.219 260 A C 2.007 179.610 177.584 0.031 0.000 1.182 260 A CA 2.024 54.080 52.037 0.032 0.000 0.633 260 A CB -1.153 17.876 19.000 0.047 0.000 0.819 260 A HN 0.924 nan 8.150 nan 0.000 0.448 261 E N -0.496 119.722 120.200 0.030 0.000 2.106 261 E HA -0.065 4.280 4.350 -0.008 0.000 0.192 261 E C 1.931 178.542 176.600 0.018 0.000 0.984 261 E CA 1.064 57.478 56.400 0.024 0.000 0.806 261 E CB -0.411 29.300 29.700 0.017 0.000 0.750 261 E HN 0.357 nan 8.360 nan 0.000 0.458 262 V N 0.263 120.185 119.914 0.014 0.000 2.343 262 V HA -0.230 3.886 4.120 -0.008 0.000 0.247 262 V C 2.186 178.286 176.094 0.010 0.000 1.051 262 V CA 1.323 63.628 62.300 0.008 0.000 1.036 262 V CB -0.425 31.401 31.823 0.004 0.000 0.654 262 V HN 0.143 nan 8.190 nan 0.000 0.451 263 V N 0.425 120.347 119.914 0.013 0.000 2.295 263 V HA -0.272 3.843 4.120 -0.008 0.000 0.246 263 V C 2.714 178.823 176.094 0.026 0.000 1.049 263 V CA 2.149 64.457 62.300 0.013 0.000 1.024 263 V CB -1.174 30.657 31.823 0.014 0.000 0.648 263 V HN 0.563 nan 8.190 nan 0.000 0.447 264 A N -0.122 122.720 122.820 0.037 0.000 1.933 264 A HA -0.064 4.251 4.320 -0.008 0.000 0.218 264 A C 2.392 180.011 177.584 0.058 0.000 1.175 264 A CA 1.897 53.969 52.037 0.058 0.000 0.628 264 A CB -0.701 18.336 19.000 0.062 0.000 0.814 264 A HN 0.580 nan 8.150 nan 0.000 0.444 265 A N -1.056 121.785 122.820 0.035 0.000 1.972 265 A HA -0.149 4.166 4.320 -0.008 0.000 0.219 265 A C 2.059 179.660 177.584 0.028 0.000 1.169 265 A CA 1.609 53.661 52.037 0.025 0.000 0.635 265 A CB -0.364 18.640 19.000 0.007 0.000 0.810 265 A HN 0.475 nan 8.150 nan 0.000 0.446 266 Q N -0.812 119.001 119.800 0.021 0.000 2.119 266 Q HA -0.111 4.225 4.340 -0.008 0.000 0.201 266 Q C 2.047 178.064 176.000 0.029 0.000 0.972 266 Q CA 1.250 57.060 55.803 0.013 0.000 0.847 266 Q CB -0.755 27.979 28.738 -0.006 0.000 0.903 266 Q HN 0.603 nan 8.270 nan 0.000 0.433 267 L N 0.129 121.382 121.223 0.050 0.000 2.056 267 L HA -0.103 4.232 4.340 -0.008 0.000 0.207 267 L C 2.140 179.082 176.870 0.120 0.000 1.078 267 L CA 1.272 56.162 54.840 0.083 0.000 0.749 267 L CB -0.671 41.454 42.059 0.110 0.000 0.901 267 L HN -0.055 nan 8.230 nan 0.000 0.433 268 V N 0.019 120.030 119.914 0.161 0.000 2.287 268 V HA -0.363 3.752 4.120 -0.008 0.000 0.248 268 V C 2.656 178.847 176.094 0.163 0.000 1.053 268 V CA 2.251 64.702 62.300 0.252 0.000 1.027 268 V CB -0.712 31.178 31.823 0.113 0.000 0.646 268 V HN 0.477 nan 8.190 nan 0.000 0.447 269 K N -0.427 120.014 120.400 0.068 0.000 2.074 269 K HA -0.281 4.034 4.320 -0.008 0.000 0.209 269 K C 2.258 178.867 176.600 0.015 0.000 1.048 269 K CA 2.069 58.376 56.287 0.033 0.000 0.926 269 K CB -0.207 32.300 32.500 0.011 0.000 0.713 269 K HN 0.571 nan 8.250 nan 0.000 0.444 270 E N 0.437 120.635 120.200 -0.003 0.000 2.072 270 E HA -0.159 4.186 4.350 -0.008 0.000 0.191 270 E C 1.880 178.327 176.600 -0.256 0.000 0.985 270 E CA 1.018 57.376 56.400 -0.069 0.000 0.801 270 E CB 0.224 29.918 29.700 -0.009 0.000 0.750 270 E HN 0.030 nan 8.360 nan 0.000 0.452 271 V N 1.295 121.050 119.914 -0.265 0.000 2.427 271 V HA -0.231 3.884 4.120 -0.008 0.000 0.248 271 V C 2.170 178.226 176.094 -0.064 0.000 1.051 271 V CA 1.828 63.882 62.300 -0.410 0.000 1.048 271 V CB -0.392 31.233 31.823 -0.330 0.000 0.666 271 V HN 0.220 nan 8.190 nan 0.000 0.456 272 K N -0.181 120.292 120.400 0.123 0.000 2.097 272 K HA -0.162 4.154 4.320 -0.008 0.000 0.206 272 K C 2.405 179.029 176.600 0.040 0.000 1.049 272 K CA 1.308 57.675 56.287 0.132 0.000 0.933 272 K CB -0.241 32.327 32.500 0.113 0.000 0.717 272 K HN 0.347 nan 8.250 nan 0.000 0.442 273 R N -0.236 120.266 120.500 0.004 0.000 2.096 273 R HA -0.177 4.158 4.340 -0.008 0.000 0.235 273 R C 2.293 178.607 176.300 0.023 0.000 1.127 273 R CA 1.539 57.639 56.100 -0.000 0.000 0.968 273 R CB -0.325 29.969 30.300 -0.011 0.000 0.861 273 R HN 0.276 nan 8.270 nan 0.000 0.440 274 Y N 1.214 121.429 120.300 -0.142 0.000 2.145 274 Y HA -0.151 4.395 4.550 -0.007 0.000 0.286 274 Y C 1.713 177.604 175.900 -0.015 0.000 1.145 274 Y CA 1.465 59.516 58.100 -0.083 0.000 1.148 274 Y CB -0.243 38.071 38.460 -0.244 0.000 0.981 274 Y HN -0.039 nan 8.280 nan 0.000 0.507 275 L N -0.159 120.999 121.223 -0.110 0.000 2.478 275 L HA 0.018 4.354 4.340 -0.008 0.000 0.223 275 L C 2.410 179.220 176.870 -0.101 0.000 1.140 275 L CA 0.664 55.409 54.840 -0.158 0.000 0.842 275 L CB -0.630 41.436 42.059 0.011 0.000 0.953 275 L HN 0.312 nan 8.230 nan 0.000 0.452 276 A N -1.063 121.720 122.820 -0.061 0.000 2.206 276 A HA 0.025 4.340 4.320 -0.008 0.000 0.211 276 A C 1.315 178.871 177.584 -0.046 0.000 1.158 276 A CA 0.536 52.552 52.037 -0.035 0.000 0.761 276 A CB -0.077 18.914 19.000 -0.014 0.000 0.801 276 A HN 0.319 nan 8.150 nan 0.000 0.473 277 S N -1.496 114.155 115.700 -0.081 0.000 2.664 277 S HA 0.384 4.849 4.470 -0.008 0.000 0.304 277 S C 1.277 175.815 174.600 -0.104 0.000 1.099 277 S CA 0.335 58.496 58.200 -0.066 0.000 1.003 277 S CB 1.362 64.543 63.200 -0.031 0.000 1.092 277 S HN 0.528 nan 8.310 nan 0.000 0.525 278 T N 0.288 114.808 114.554 -0.057 0.000 3.088 278 T HA 0.338 4.683 4.350 -0.008 0.000 0.259 278 T C 0.761 175.430 174.700 -0.051 0.000 1.122 278 T CA 0.397 62.465 62.100 -0.054 0.000 1.095 278 T CB -0.456 68.403 68.868 -0.016 0.000 0.930 278 T HN 0.846 nan 8.240 nan 0.000 0.508 279 A N 0.859 123.659 122.820 -0.034 0.000 2.477 279 A HA 0.752 5.067 4.320 -0.008 0.000 0.246 279 A C 1.809 179.418 177.584 0.042 0.000 1.078 279 A CA 0.046 52.107 52.037 0.040 0.000 0.770 279 A CB -0.023 19.041 19.000 0.107 0.000 1.011 279 A HN 0.507 nan 8.150 nan 0.000 0.494 280 A N 2.778 125.666 122.820 0.114 0.000 1.855 280 A HA 0.145 4.461 4.320 -0.008 0.000 0.215 280 A C 1.045 178.809 177.584 0.299 0.000 1.191 280 A CA 1.444 53.589 52.037 0.181 0.000 0.613 280 A CB -0.702 18.379 19.000 0.135 0.000 0.829 280 A HN 0.840 nan 8.150 nan 0.000 0.442 281 V N 0.677 120.730 119.914 0.232 0.000 2.488 281 V HA 0.461 4.577 4.120 -0.008 0.000 0.277 281 V C 1.117 177.380 176.094 0.281 0.000 1.046 281 V CA -0.203 62.199 62.300 0.169 0.000 0.986 281 V CB 0.530 32.345 31.823 -0.014 0.000 0.989 281 V HN 0.494 nan 8.190 nan 0.000 0.475 282 G N 3.193 112.158 108.800 0.274 0.000 2.588 282 G HA2 0.290 4.245 3.960 -0.008 0.000 0.281 282 G HA3 0.290 4.245 3.960 -0.008 0.000 0.281 282 G C 0.820 175.802 174.900 0.136 0.000 1.236 282 G CA 0.228 45.513 45.100 0.308 0.000 0.969 282 G HN 0.870 nan 8.290 nan 0.000 0.504 283 E N -1.204 119.013 120.200 0.030 0.000 2.110 283 E HA -0.198 4.147 4.350 -0.008 0.000 0.193 283 E C 1.534 178.006 176.600 -0.215 0.000 0.988 283 E CA 1.395 57.704 56.400 -0.150 0.000 0.804 283 E CB -0.306 29.195 29.700 -0.330 0.000 0.745 283 E HN 0.596 nan 8.360 nan 0.000 0.458 284 Y N 0.578 120.926 120.300 0.081 0.000 2.269 284 Y HA 0.038 4.584 4.550 -0.007 0.000 0.294 284 Y C 2.286 178.215 175.900 0.049 0.000 1.120 284 Y CA 0.447 58.554 58.100 0.013 0.000 1.159 284 Y CB -0.593 37.763 38.460 -0.174 0.000 1.024 284 Y HN 0.052 nan 8.280 nan 0.000 0.532 285 L N 0.829 122.226 121.223 0.290 0.000 2.129 285 L HA -0.207 4.128 4.340 -0.008 0.000 0.212 285 L C 2.286 179.143 176.870 -0.023 0.000 1.087 285 L CA 1.912 56.897 54.840 0.242 0.000 0.757 285 L CB -0.980 41.179 42.059 0.166 0.000 0.896 285 L HN 0.170 nan 8.230 nan 0.000 0.434 286 A N 0.225 122.995 122.820 -0.084 0.000 1.883 286 A HA -0.287 4.028 4.320 -0.008 0.000 0.217 286 A C 1.928 179.497 177.584 -0.026 0.000 1.186 286 A CA 1.882 53.767 52.037 -0.253 0.000 0.624 286 A CB -1.176 17.871 19.000 0.078 0.000 0.822 286 A HN 0.733 nan 8.150 nan 0.000 0.444 287 D N -0.780 119.665 120.400 0.075 0.000 2.219 287 D HA -0.175 4.460 4.640 -0.008 0.000 0.205 287 D C 1.717 178.055 176.300 0.063 0.000 0.970 287 D CA 1.435 55.490 54.000 0.092 0.000 0.851 287 D CB -0.502 40.375 40.800 0.129 0.000 0.943 287 D HN 0.605 nan 8.370 nan 0.000 0.488 288 Q N -0.532 119.308 119.800 0.067 0.000 2.451 288 Q HA 0.201 4.537 4.340 -0.008 0.000 0.206 288 Q C 1.751 177.801 176.000 0.083 0.000 0.947 288 Q CA 0.224 56.078 55.803 0.085 0.000 0.937 288 Q CB 0.233 29.057 28.738 0.144 0.000 1.025 288 Q HN 0.402 nan 8.270 nan 0.000 0.511 289 L N -0.741 120.500 121.223 0.030 0.000 2.529 289 L HA -0.008 4.328 4.340 -0.008 0.000 0.223 289 L C 1.888 178.882 176.870 0.207 0.000 1.113 289 L CA -0.005 54.869 54.840 0.056 0.000 0.861 289 L CB 0.144 42.120 42.059 -0.138 0.000 1.012 289 L HN 0.061 nan 8.230 nan 0.000 0.461 290 V N 0.068 120.107 119.914 0.208 0.000 2.261 290 V HA -0.292 3.823 4.120 -0.008 0.000 0.246 290 V C 2.375 178.631 176.094 0.271 0.000 1.047 290 V CA 1.601 64.053 62.300 0.253 0.000 1.015 290 V CB -0.278 31.561 31.823 0.027 0.000 0.642 290 V HN 0.250 nan 8.190 nan 0.000 0.446 291 L N 0.044 121.378 121.223 0.186 0.000 2.017 291 L HA -0.072 4.264 4.340 -0.008 0.000 0.208 291 L C 0.055 177.081 176.870 0.260 0.000 1.073 291 L CA 2.418 57.374 54.840 0.192 0.000 0.745 291 L CB -2.014 40.128 42.059 0.137 0.000 0.894 291 L HN 0.314 nan 8.230 nan 0.000 0.432 292 P HA -0.159 nan 4.420 nan 0.000 0.216 292 P C 2.022 179.385 177.300 0.105 0.000 1.153 292 P CA 1.615 64.858 63.100 0.238 0.000 0.848 292 P CB -0.082 31.693 31.700 0.125 0.000 0.787 293 M N -0.779 118.905 119.600 0.139 0.000 2.117 293 M HA -0.124 4.352 4.480 -0.008 0.000 0.262 293 M C 2.227 178.534 176.300 0.011 0.000 1.065 293 M CA 2.041 57.395 55.300 0.090 0.000 1.114 293 M CB -0.924 31.791 32.600 0.192 0.000 1.361 293 M HN -0.102 nan 8.290 nan 0.000 0.408 294 A N 0.580 123.466 122.820 0.110 0.000 1.902 294 A HA -0.125 4.190 4.320 -0.008 0.000 0.217 294 A C 2.080 179.624 177.584 -0.068 0.000 1.181 294 A CA 1.390 53.454 52.037 0.045 0.000 0.623 294 A CB -0.925 18.209 19.000 0.225 0.000 0.818 294 A HN 0.462 nan 8.150 nan 0.000 0.443 295 L N -0.891 120.285 121.223 -0.078 0.000 2.131 295 L HA -0.159 4.176 4.340 -0.008 0.000 0.210 295 L C 2.895 179.291 176.870 -0.791 0.000 1.092 295 L CA 0.929 55.626 54.840 -0.240 0.000 0.759 295 L CB -0.383 41.702 42.059 0.042 0.000 0.903 295 L HN 0.427 nan 8.230 nan 0.000 0.435 296 A N -0.562 121.799 122.820 -0.766 0.000 2.119 296 A HA 0.178 4.494 4.320 -0.008 0.000 0.216 296 A C 1.938 179.329 177.584 -0.321 0.000 1.152 296 A CA 0.967 52.553 52.037 -0.752 0.000 0.708 296 A CB -0.476 18.362 19.000 -0.269 0.000 0.805 296 A HN 0.520 nan 8.150 nan 0.000 0.460 297 G N -2.744 105.911 108.800 -0.242 0.000 2.179 297 G HA2 0.210 4.165 3.960 -0.008 0.000 0.260 297 G HA3 0.210 4.165 3.960 -0.008 0.000 0.260 297 G C 0.281 175.100 174.900 -0.135 0.000 0.977 297 G CA 0.691 45.700 45.100 -0.151 0.000 0.641 297 G HN 2.041 nan 8.290 nan 0.000 0.533 298 A N -1.764 120.978 122.820 -0.129 0.000 2.597 298 A HA 1.098 5.414 4.320 -0.008 0.000 0.292 298 A C 0.276 177.819 177.584 -0.069 0.000 1.057 298 A CA 0.901 52.875 52.037 -0.106 0.000 0.674 298 A CB 0.957 19.919 19.000 -0.063 0.000 1.278 298 A HN 2.437 nan 8.150 nan 0.000 0.416 299 G N -0.071 108.696 108.800 -0.055 0.000 2.350 299 G HA2 0.632 4.587 3.960 -0.008 0.000 0.305 299 G HA3 0.632 4.587 3.960 -0.008 0.000 0.305 299 G C -1.372 173.534 174.900 0.010 0.000 1.479 299 G CA 0.208 45.316 45.100 0.012 0.000 0.949 299 G HN 1.920 nan 8.290 nan 0.000 0.651 300 E N -1.317 118.928 120.200 0.075 0.000 2.401 300 E HA 0.781 5.126 4.350 -0.008 0.000 0.280 300 E C -1.336 175.360 176.600 0.159 0.000 1.039 300 E CA -1.228 55.182 56.400 0.017 0.000 0.814 300 E CB 2.220 31.899 29.700 -0.034 0.000 1.275 300 E HN 1.521 nan 8.360 nan 0.000 0.448 301 F N -1.342 118.651 119.950 0.072 0.000 2.711 301 F HA 0.732 5.255 4.527 -0.007 0.000 0.313 301 F C -0.822 175.017 175.800 0.066 0.000 1.141 301 F CA -0.768 57.272 58.000 0.068 0.000 0.941 301 F CB 1.406 40.454 39.000 0.080 0.000 1.349 301 F HN 0.504 nan 8.300 nan 0.000 0.464 302 T N -0.236 114.489 114.554 0.284 0.000 2.925 302 T HA 0.783 5.129 4.350 -0.008 0.000 0.285 302 T C -1.168 173.736 174.700 0.340 0.000 1.021 302 T CA -0.842 61.369 62.100 0.185 0.000 1.042 302 T CB 1.759 70.694 68.868 0.112 0.000 1.037 302 T HN 1.236 nan 8.240 nan 0.000 0.481 303 V N 0.623 120.683 119.914 0.244 0.000 3.012 303 V HA 0.667 4.782 4.120 -0.008 0.000 0.307 303 V C 0.813 177.001 176.094 0.158 0.000 1.166 303 V CA -0.184 62.269 62.300 0.255 0.000 0.974 303 V CB 1.680 33.716 31.823 0.356 0.000 1.040 303 V HN 1.213 nan 8.190 nan 0.000 0.428 304 A N 3.748 126.660 122.820 0.153 0.000 1.930 304 A HA 0.045 4.361 4.320 -0.008 0.000 0.217 304 A C 0.979 178.667 177.584 0.173 0.000 1.175 304 A CA 1.588 53.702 52.037 0.129 0.000 0.627 304 A CB -0.254 18.814 19.000 0.113 0.000 0.815 304 A HN 1.062 nan 8.150 nan 0.000 0.443 305 H N -0.647 118.454 119.070 0.052 0.000 3.277 305 H HA 0.334 4.885 4.556 -0.008 0.000 0.329 305 H C -3.245 172.104 175.328 0.035 0.000 1.034 305 H CA -1.736 54.330 56.048 0.030 0.000 1.530 305 H CB 1.324 31.093 29.762 0.011 0.000 1.837 305 H HN 0.028 nan 8.280 nan 0.000 0.493 306 P HA 0.011 nan 4.420 nan 0.000 0.266 306 P C -0.095 177.098 177.300 -0.179 0.000 1.215 306 P CA 0.116 63.133 63.100 -0.137 0.000 0.763 306 P CB 0.716 32.332 31.700 -0.140 0.000 0.806 307 S N 1.905 117.594 115.700 -0.018 0.000 2.655 307 S HA 0.088 4.554 4.470 -0.008 0.000 0.265 307 S C 1.429 176.017 174.600 -0.019 0.000 1.240 307 S CA -0.495 57.713 58.200 0.012 0.000 0.986 307 S CB 0.440 63.661 63.200 0.035 0.000 0.985 307 S HN 0.592 nan 8.310 nan 0.000 0.562 308 C N 0.600 119.872 119.300 -0.046 0.000 2.429 308 C HA -0.091 4.365 4.460 -0.008 0.000 0.277 308 C C 2.622 177.608 174.990 -0.006 0.000 1.262 308 C CA 1.259 60.240 59.018 -0.062 0.000 1.733 308 C CB -1.940 25.729 27.740 -0.118 0.000 2.010 308 C HN 0.931 nan 8.230 nan 0.000 0.483 309 H N -0.024 119.054 119.070 0.013 0.000 2.387 309 H HA -0.072 4.480 4.556 -0.008 0.000 0.299 309 H C 2.019 177.340 175.328 -0.012 0.000 1.090 309 H CA 1.862 57.914 56.048 0.006 0.000 1.332 309 H CB -0.790 28.992 29.762 0.034 0.000 1.386 309 H HN 0.502 nan 8.280 nan 0.000 0.516 310 L N 0.482 121.779 121.223 0.124 0.000 2.017 310 L HA -0.142 4.193 4.340 -0.008 0.000 0.208 310 L C 2.029 178.879 176.870 -0.033 0.000 1.073 310 L CA 1.381 56.251 54.840 0.051 0.000 0.745 310 L CB -0.713 41.386 42.059 0.067 0.000 0.894 310 L HN 0.113 nan 8.230 nan 0.000 0.432 311 L N -0.856 120.348 121.223 -0.031 0.000 2.141 311 L HA -0.148 4.187 4.340 -0.008 0.000 0.209 311 L C 2.416 179.253 176.870 -0.055 0.000 1.094 311 L CA 1.870 56.672 54.840 -0.064 0.000 0.763 311 L CB -1.904 40.124 42.059 -0.051 0.000 0.908 311 L HN 0.346 nan 8.230 nan 0.000 0.437 312 T N -0.012 114.534 114.554 -0.013 0.000 2.708 312 T HA -0.126 4.219 4.350 -0.008 0.000 0.266 312 T C 1.764 176.439 174.700 -0.040 0.000 1.037 312 T CA 1.284 63.379 62.100 -0.008 0.000 1.146 312 T CB -0.082 68.814 68.868 0.047 0.000 0.865 312 T HN 0.260 nan 8.240 nan 0.000 0.435 313 N N 1.042 119.712 118.700 -0.051 0.000 2.166 313 N HA 0.057 4.793 4.740 -0.008 0.000 0.186 313 N C 1.858 177.284 175.510 -0.140 0.000 1.019 313 N CA 0.775 53.774 53.050 -0.085 0.000 0.856 313 N CB -0.432 38.012 38.487 -0.072 0.000 0.993 313 N HN 0.380 nan 8.380 nan 0.000 0.426 314 I N 0.905 121.331 120.570 -0.240 0.000 2.163 314 I HA -0.276 3.889 4.170 -0.008 0.000 0.243 314 I C 2.236 178.275 176.117 -0.131 0.000 1.085 314 I CA 1.128 62.199 61.300 -0.382 0.000 1.347 314 I CB -0.312 37.378 38.000 -0.517 0.000 1.044 314 I HN 0.078 nan 8.210 nan 0.000 0.408 315 A N 0.282 123.055 122.820 -0.079 0.000 1.908 315 A HA -0.165 4.150 4.320 -0.008 0.000 0.218 315 A C 2.395 179.989 177.584 0.016 0.000 1.181 315 A CA 1.904 53.929 52.037 -0.020 0.000 0.627 315 A CB -0.945 18.043 19.000 -0.021 0.000 0.818 315 A HN 0.267 nan 8.150 nan 0.000 0.445 316 V N -0.640 119.280 119.914 0.010 0.000 2.453 316 V HA -0.183 3.932 4.120 -0.008 0.000 0.247 316 V C 2.542 178.734 176.094 0.162 0.000 1.048 316 V CA 1.693 64.035 62.300 0.070 0.000 1.049 316 V CB -0.613 31.203 31.823 -0.012 0.000 0.672 316 V HN 0.358 nan 8.190 nan 0.000 0.457 317 V N 0.159 120.126 119.914 0.089 0.000 2.332 317 V HA -0.282 3.833 4.120 -0.008 0.000 0.248 317 V C 2.401 178.611 176.094 0.193 0.000 1.055 317 V CA 2.148 64.536 62.300 0.148 0.000 1.038 317 V CB -0.611 31.313 31.823 0.168 0.000 0.651 317 V HN 0.637 nan 8.190 nan 0.000 0.450 318 E N -0.580 119.714 120.200 0.157 0.000 2.268 318 E HA -0.153 4.192 4.350 -0.008 0.000 0.195 318 E C 2.327 178.973 176.600 0.076 0.000 0.995 318 E CA 0.409 56.886 56.400 0.129 0.000 0.836 318 E CB -0.061 29.708 29.700 0.115 0.000 0.763 318 E HN 0.426 nan 8.360 nan 0.000 0.491 319 R N -0.353 120.190 120.500 0.072 0.000 2.153 319 R HA -0.010 4.325 4.340 -0.008 0.000 0.218 319 R C 1.503 177.706 176.300 -0.162 0.000 1.072 319 R CA 0.859 56.920 56.100 -0.064 0.000 0.990 319 R CB -0.180 30.035 30.300 -0.142 0.000 0.889 319 R HN 0.239 nan 8.270 nan 0.000 0.452 320 F N -0.491 119.449 119.950 -0.016 0.000 2.622 320 F HA 0.280 4.802 4.527 -0.007 0.000 0.288 320 F C 0.882 176.674 175.800 -0.013 0.000 1.120 320 F CA 0.127 58.116 58.000 -0.019 0.000 1.423 320 F CB 0.532 39.505 39.000 -0.045 0.000 1.127 320 F HN -0.230 nan 8.300 nan 0.000 0.588 321 L N 1.010 122.335 121.223 0.170 0.000 2.354 321 L HA 0.404 4.739 4.340 -0.008 0.000 0.264 321 L C -2.103 174.802 176.870 0.059 0.000 1.008 321 L CA -1.874 53.025 54.840 0.097 0.000 0.819 321 L CB 1.989 44.102 42.059 0.089 0.000 1.339 321 L HN -0.310 nan 8.230 nan 0.000 0.420 322 P HA 0.101 nan 4.420 nan 0.000 0.220 322 P C -0.856 176.440 177.300 -0.007 0.000 1.778 322 P CA 0.061 63.168 63.100 0.011 0.000 0.912 322 P CB -0.127 31.577 31.700 0.006 0.000 1.861 323 V N -1.958 117.956 119.914 -0.000 0.000 3.007 323 V HA 0.772 4.887 4.120 -0.008 0.000 0.311 323 V C -0.760 175.324 176.094 -0.016 0.000 1.120 323 V CA -1.050 61.219 62.300 -0.051 0.000 0.980 323 V CB 3.318 35.074 31.823 -0.111 0.000 1.033 323 V HN -0.076 nan 8.190 nan 0.000 0.429 324 R N 1.765 122.217 120.500 -0.079 0.000 2.686 324 R HA 0.637 4.973 4.340 -0.008 0.000 0.283 324 R C -1.735 174.512 176.300 -0.088 0.000 0.978 324 R CA -0.442 55.663 56.100 0.009 0.000 0.897 324 R CB 2.130 32.437 30.300 0.011 0.000 1.192 324 R HN 0.780 nan 8.270 nan 0.000 0.457 325 F N 0.112 120.049 119.950 -0.022 0.000 2.397 325 F HA 0.387 4.909 4.527 -0.008 0.000 0.331 325 F C 1.130 176.903 175.800 -0.045 0.000 1.090 325 F CA -0.244 57.733 58.000 -0.038 0.000 1.065 325 F CB 1.796 40.773 39.000 -0.037 0.000 1.184 325 F HN 0.278 nan 8.300 nan 0.000 0.499 326 S N 3.183 118.943 115.700 0.100 0.000 2.472 326 S HA 0.806 5.271 4.470 -0.008 0.000 0.303 326 S C -1.264 173.356 174.600 0.033 0.000 1.099 326 S CA -0.533 57.693 58.200 0.042 0.000 1.077 326 S CB 0.579 63.773 63.200 -0.010 0.000 1.031 326 S HN 0.488 nan 8.310 nan 0.000 0.487 327 L N 5.066 126.294 121.223 0.009 0.000 2.372 327 L HA 0.633 4.969 4.340 -0.008 0.000 0.274 327 L C -0.817 176.038 176.870 -0.025 0.000 0.988 327 L CA -0.058 54.768 54.840 -0.022 0.000 0.833 327 L CB 1.647 43.688 42.059 -0.030 0.000 1.236 327 L HN 0.676 nan 8.230 nan 0.000 0.410 328 I N 2.355 122.906 120.570 -0.032 0.000 2.478 328 I HA 0.325 4.490 4.170 -0.008 0.000 0.287 328 I C -0.293 175.811 176.117 -0.022 0.000 1.042 328 I CA -0.554 60.732 61.300 -0.024 0.000 1.067 328 I CB 2.290 40.277 38.000 -0.021 0.000 1.233 328 I HN 0.600 nan 8.210 nan 0.000 0.431 329 E N 5.125 125.315 120.200 -0.015 0.000 2.259 329 E HA 0.418 4.763 4.350 -0.008 0.000 0.281 329 E C -1.176 175.422 176.600 -0.003 0.000 1.027 329 E CA -0.184 56.211 56.400 -0.008 0.000 0.838 329 E CB 1.141 30.837 29.700 -0.006 0.000 1.066 329 E HN 0.515 nan 8.360 nan 0.000 0.401 330 T N 4.603 119.158 114.554 0.001 0.000 2.890 330 T HA 0.153 4.498 4.350 -0.008 0.000 0.295 330 T C -1.084 173.621 174.700 0.007 0.000 0.993 330 T CA -0.696 61.406 62.100 0.003 0.000 0.979 330 T CB 0.876 69.745 68.868 0.002 0.000 0.967 330 T HN 0.606 nan 8.240 nan 0.000 0.441 331 D N 2.304 122.708 120.400 0.008 0.000 2.723 331 D HA -0.173 4.462 4.640 -0.008 0.000 0.236 331 D C 1.303 177.612 176.300 0.014 0.000 1.138 331 D CA 1.975 55.980 54.000 0.009 0.000 0.676 331 D CB -1.319 39.485 40.800 0.007 0.000 1.069 331 D HN 1.287 nan 8.370 nan 0.000 0.430 332 G N -2.208 106.603 108.800 0.018 0.000 2.168 332 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.263 332 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.263 332 G C 0.355 175.277 174.900 0.036 0.000 0.977 332 G CA 0.448 45.565 45.100 0.028 0.000 0.659 332 G HN 0.630 nan 8.290 nan 0.000 0.533 333 V N 0.382 120.313 119.914 0.029 0.000 2.715 333 V HA 0.731 4.846 4.120 -0.008 0.000 0.310 333 V C 0.389 176.498 176.094 0.025 0.000 1.054 333 V CA -0.248 62.074 62.300 0.038 0.000 0.928 333 V CB 2.069 33.914 31.823 0.037 0.000 1.007 333 V HN 0.225 nan 8.190 nan 0.000 0.437 334 T N 4.358 118.928 114.554 0.026 0.000 2.771 334 T HA 0.383 4.729 4.350 -0.008 0.000 0.281 334 T C -0.093 174.592 174.700 -0.025 0.000 0.982 334 T CA -0.373 61.724 62.100 -0.005 0.000 0.978 334 T CB 0.660 69.516 68.868 -0.020 0.000 0.930 334 T HN 0.618 nan 8.240 nan 0.000 0.447 335 R N 3.325 123.797 120.500 -0.047 0.000 2.216 335 R HA 0.445 4.780 4.340 -0.008 0.000 0.332 335 R C -1.048 175.157 176.300 -0.157 0.000 1.056 335 R CA -0.341 55.706 56.100 -0.089 0.000 0.901 335 R CB 0.249 30.516 30.300 -0.056 0.000 1.039 335 R HN 0.389 nan 8.270 nan 0.000 0.456 336 V N 5.003 124.713 119.914 -0.341 0.000 2.350 336 V HA 0.302 4.417 4.120 -0.008 0.000 0.276 336 V C -0.250 175.660 176.094 -0.307 0.000 1.028 336 V CA -0.297 61.774 62.300 -0.382 0.000 0.860 336 V CB 1.081 32.392 31.823 -0.854 0.000 0.990 336 V HN 0.958 nan 8.190 nan 0.000 0.453 337 S N 5.063 120.702 115.700 -0.102 0.000 2.569 337 S HA 0.737 5.202 4.470 -0.008 0.000 0.280 337 S C -0.852 173.622 174.600 -0.209 0.000 1.111 337 S CA -0.853 57.270 58.200 -0.128 0.000 0.887 337 S CB 1.724 64.861 63.200 -0.105 0.000 1.095 337 S HN 0.397 nan 8.310 nan 0.000 0.476 338 I N 2.510 122.879 120.570 -0.335 0.000 2.416 338 I HA 0.200 4.365 4.170 -0.008 0.000 0.288 338 I C 1.139 177.104 176.117 -0.253 0.000 1.051 338 I CA -0.279 60.731 61.300 -0.484 0.000 1.375 338 I CB 0.606 38.302 38.000 -0.506 0.000 1.407 338 I HN 0.731 nan 8.210 nan 0.000 0.516 339 E N 0.000 120.071 120.200 -0.215 0.000 2.725 339 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 339 E CA 0.000 56.327 56.400 -0.122 0.000 0.976 339 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440