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 1jge_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.737 174.900 -0.271 0.000 0.946 1 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 2 S N 0.002 115.496 115.700 -0.344 0.000 2.610 2 S HA 0.792 5.276 4.470 0.024 0.000 0.273 2 S C -0.606 173.644 174.600 -0.583 0.000 1.274 2 S CA -0.529 57.491 58.200 -0.300 0.000 1.023 2 S CB 0.864 63.980 63.200 -0.139 0.000 0.962 2 S HN 0.558 nan 8.310 nan 0.000 0.523 3 H N -0.002 119.083 119.070 0.025 0.000 2.977 3 H HA 0.675 5.246 4.556 0.025 0.000 0.350 3 H C -0.727 174.637 175.328 0.060 0.000 1.238 3 H CA -0.695 55.375 56.048 0.037 0.000 1.124 3 H CB 1.813 31.593 29.762 0.029 0.000 1.866 3 H HN 0.717 nan 8.280 nan 0.000 0.550 4 S N 0.620 116.454 115.700 0.224 0.000 2.550 4 S HA 0.575 5.059 4.470 0.024 0.000 0.270 4 S C -0.977 173.732 174.600 0.182 0.000 1.145 4 S CA -0.934 57.372 58.200 0.176 0.000 0.852 4 S CB 2.601 65.878 63.200 0.129 0.000 1.119 4 S HN 0.602 nan 8.310 nan 0.000 0.465 5 M N 2.508 122.218 119.600 0.182 0.000 2.326 5 M HA 0.669 5.163 4.480 0.024 0.000 0.306 5 M C -1.549 174.829 176.300 0.131 0.000 1.054 5 M CA -0.371 55.041 55.300 0.186 0.000 0.922 5 M CB 1.519 34.258 32.600 0.231 0.000 1.632 5 M HN 0.791 nan 8.290 nan 0.000 0.436 6 R N 3.631 124.164 120.500 0.055 0.000 2.604 6 R HA 0.414 4.769 4.340 0.024 0.000 0.281 6 R C -2.164 173.964 176.300 -0.287 0.000 1.020 6 R CA -0.560 55.471 56.100 -0.116 0.000 0.899 6 R CB 1.895 32.143 30.300 -0.086 0.000 1.205 6 R HN 0.711 nan 8.270 nan 0.000 0.450 7 Y N 1.782 121.846 120.300 -0.394 0.000 2.377 7 Y HA 0.502 5.066 4.550 0.023 0.000 0.339 7 Y C -0.124 175.364 175.900 -0.687 0.000 1.011 7 Y CA -0.497 57.326 58.100 -0.462 0.000 1.093 7 Y CB 1.452 39.547 38.460 -0.608 0.000 1.201 7 Y HN 0.374 nan 8.280 nan 0.000 0.455 8 F N 1.961 121.744 119.950 -0.278 0.000 2.495 8 F HA 0.559 5.100 4.527 0.023 0.000 0.327 8 F C -0.600 174.902 175.800 -0.497 0.000 1.103 8 F CA -0.825 57.046 58.000 -0.215 0.000 0.949 8 F CB 1.479 40.458 39.000 -0.034 0.000 1.142 8 F HN 0.484 nan 8.300 nan 0.000 0.457 9 H N -0.396 118.804 119.070 0.217 0.000 2.865 9 H HA 0.618 5.188 4.556 0.024 0.000 0.362 9 H C -1.105 174.325 175.328 0.171 0.000 1.114 9 H CA -1.097 55.046 56.048 0.158 0.000 1.208 9 H CB 1.984 31.920 29.762 0.289 0.000 1.727 9 H HN 0.421 nan 8.280 nan 0.000 0.534 10 T N 2.103 116.774 114.554 0.195 0.000 2.937 10 T HA 0.494 4.858 4.350 0.024 0.000 0.297 10 T C -0.557 174.288 174.700 0.241 0.000 0.991 10 T CA -0.766 61.446 62.100 0.187 0.000 0.990 10 T CB 1.150 70.073 68.868 0.091 0.000 0.991 10 T HN 0.535 nan 8.240 nan 0.000 0.440 11 S N 2.043 117.919 115.700 0.295 0.000 2.473 11 S HA 0.708 5.192 4.470 0.024 0.000 0.307 11 S C -0.476 174.231 174.600 0.178 0.000 1.094 11 S CA -0.697 57.679 58.200 0.293 0.000 1.070 11 S CB 1.390 64.771 63.200 0.301 0.000 1.019 11 S HN 0.519 nan 8.310 nan 0.000 0.480 12 V N 3.363 123.363 119.914 0.143 0.000 2.443 12 V HA 0.428 4.562 4.120 0.024 0.000 0.293 12 V C 0.296 176.441 176.094 0.084 0.000 1.021 12 V CA -0.880 61.475 62.300 0.093 0.000 0.848 12 V CB 1.542 33.400 31.823 0.058 0.000 0.998 12 V HN 0.990 nan 8.190 nan 0.000 0.424 13 S N 4.912 120.664 115.700 0.085 0.000 2.593 13 S HA 0.604 5.089 4.470 0.024 0.000 0.269 13 S C 0.124 174.748 174.600 0.040 0.000 1.334 13 S CA -0.687 57.558 58.200 0.075 0.000 1.015 13 S CB 0.632 63.895 63.200 0.105 0.000 0.912 13 S HN 0.905 nan 8.310 nan 0.000 0.541 14 R N -0.885 119.637 120.500 0.037 0.000 2.837 14 R HA 0.344 4.698 4.340 0.024 0.000 0.245 14 R C -3.441 172.871 176.300 0.020 0.000 1.712 14 R CA -1.513 54.599 56.100 0.019 0.000 1.539 14 R CB -0.228 30.082 30.300 0.017 0.000 1.490 14 R HN 0.336 nan 8.270 nan 0.000 0.667 15 P HA 0.014 nan 4.420 nan 0.000 0.261 15 P C 0.945 178.254 177.300 0.016 0.000 1.183 15 P CA 1.692 64.807 63.100 0.025 0.000 0.761 15 P CB 0.860 32.577 31.700 0.029 0.000 0.785 16 G N 3.324 112.134 108.800 0.016 0.000 2.195 16 G HA2 -0.270 3.704 3.960 0.024 0.000 0.246 16 G HA3 -0.270 3.704 3.960 0.024 0.000 0.246 16 G C 0.518 175.424 174.900 0.010 0.000 0.984 16 G CA -0.389 44.718 45.100 0.012 0.000 0.633 16 G HN 0.566 nan 8.290 nan 0.000 0.525 17 R N 0.207 120.715 120.500 0.012 0.000 2.772 17 R HA 0.495 4.849 4.340 0.024 0.000 0.358 17 R C 1.102 177.411 176.300 0.016 0.000 1.143 17 R CA 0.313 56.420 56.100 0.011 0.000 1.153 17 R CB 0.568 30.873 30.300 0.008 0.000 1.329 17 R HN 1.434 nan 8.270 nan 0.000 0.615 18 G N 1.185 109.995 108.800 0.017 0.000 2.593 18 G HA2 -0.246 3.729 3.960 0.024 0.000 0.237 18 G HA3 -0.246 3.729 3.960 0.024 0.000 0.237 18 G C -0.506 174.411 174.900 0.028 0.000 1.312 18 G CA -0.636 44.476 45.100 0.021 0.000 0.896 18 G HN 0.232 nan 8.290 nan 0.000 0.574 19 E N 1.056 121.276 120.200 0.033 0.000 2.314 19 E HA 0.484 4.848 4.350 0.024 0.000 0.262 19 E C -2.098 174.536 176.600 0.056 0.000 1.093 19 E CA -1.509 54.916 56.400 0.041 0.000 0.908 19 E CB 0.308 30.032 29.700 0.039 0.000 1.091 19 E HN 0.277 nan 8.360 nan 0.000 0.425 20 P HA 0.022 nan 4.420 nan 0.000 0.265 20 P C -0.228 177.145 177.300 0.123 0.000 1.193 20 P CA 0.279 63.433 63.100 0.090 0.000 0.765 20 P CB 0.432 32.191 31.700 0.097 0.000 0.823 21 R N 3.063 123.636 120.500 0.122 0.000 2.389 21 R HA 0.360 4.715 4.340 0.024 0.000 0.295 21 R C -1.034 175.411 176.300 0.242 0.000 1.075 21 R CA -0.271 55.917 56.100 0.147 0.000 1.005 21 R CB 0.026 30.376 30.300 0.083 0.000 0.987 21 R HN 0.350 nan 8.270 nan 0.000 0.452 22 F N 6.203 126.218 119.950 0.108 0.000 2.493 22 F HA 0.536 5.077 4.527 0.023 0.000 0.329 22 F C -1.218 174.694 175.800 0.186 0.000 1.126 22 F CA -1.021 57.072 58.000 0.154 0.000 0.937 22 F CB 0.980 40.096 39.000 0.193 0.000 1.146 22 F HN 0.345 nan 8.300 nan 0.000 0.442 23 I N 4.868 125.083 120.570 -0.591 0.000 2.533 23 I HA 0.405 4.589 4.170 0.024 0.000 0.290 23 I C -0.734 175.005 176.117 -0.629 0.000 1.056 23 I CA -0.616 60.394 61.300 -0.483 0.000 1.057 23 I CB 2.487 40.374 38.000 -0.187 0.000 1.240 23 I HN 0.612 nan 8.210 nan 0.000 0.423 24 T N 5.882 120.168 114.554 -0.447 0.000 2.912 24 T HA 0.766 5.131 4.350 0.024 0.000 0.299 24 T C -1.211 173.409 174.700 -0.133 0.000 1.052 24 T CA -0.499 61.423 62.100 -0.297 0.000 0.996 24 T CB 1.448 70.158 68.868 -0.265 0.000 1.070 24 T HN 0.444 nan 8.240 nan 0.000 0.465 25 V N 1.385 121.249 119.914 -0.082 0.000 2.962 25 V HA 1.041 5.175 4.120 0.024 0.000 0.313 25 V C 0.188 176.284 176.094 0.003 0.000 1.099 25 V CA -0.790 61.464 62.300 -0.077 0.000 0.971 25 V CB 1.674 33.438 31.823 -0.100 0.000 1.028 25 V HN 1.151 nan 8.190 nan 0.000 0.430 26 G N 1.386 110.039 108.800 -0.244 0.000 2.461 26 G HA2 0.709 4.683 3.960 0.024 0.000 0.323 26 G HA3 0.709 4.683 3.960 0.024 0.000 0.323 26 G C -1.905 172.837 174.900 -0.264 0.000 1.229 26 G CA -0.618 44.239 45.100 -0.404 0.000 0.941 26 G HN 0.665 nan 8.290 nan 0.000 0.477 27 Y N 0.289 120.732 120.300 0.237 0.000 2.499 27 Y HA 0.535 5.100 4.550 0.025 0.000 0.347 27 Y C -0.143 176.008 175.900 0.418 0.000 0.987 27 Y CA -0.821 57.541 58.100 0.436 0.000 1.044 27 Y CB 2.962 41.606 38.460 0.307 0.000 1.245 27 Y HN 0.358 nan 8.280 nan 0.000 0.461 28 V N 4.096 124.315 119.914 0.509 0.000 2.378 28 V HA 0.280 4.415 4.120 0.024 0.000 0.288 28 V C -0.341 175.958 176.094 0.342 0.000 1.016 28 V CA -0.670 61.796 62.300 0.277 0.000 0.840 28 V CB 0.679 32.522 31.823 0.034 0.000 0.994 28 V HN 0.982 nan 8.190 nan 0.000 0.431 29 D N 3.340 123.908 120.400 0.279 0.000 3.685 29 D HA -0.230 4.424 4.640 0.024 0.000 0.152 29 D C 0.501 176.949 176.300 0.246 0.000 0.966 29 D CA 1.692 55.828 54.000 0.226 0.000 1.085 29 D CB -0.293 40.667 40.800 0.267 0.000 0.521 29 D HN 0.684 nan 8.370 nan 0.000 0.543 30 D N 0.804 121.365 120.400 0.268 0.000 2.395 30 D HA 0.127 4.781 4.640 0.024 0.000 0.226 30 D C -0.265 176.444 176.300 0.682 0.000 1.146 30 D CA 0.388 54.599 54.000 0.352 0.000 0.830 30 D CB 0.114 41.028 40.800 0.189 0.000 0.958 30 D HN 0.043 nan 8.370 nan 0.000 0.501 31 T N 1.572 116.535 114.554 0.682 0.000 2.756 31 T HA 0.254 4.619 4.350 0.024 0.000 0.290 31 T C 0.080 175.055 174.700 0.458 0.000 0.985 31 T CA -0.613 61.828 62.100 0.568 0.000 0.955 31 T CB 1.682 70.851 68.868 0.503 0.000 0.930 31 T HN 0.004 nan 8.240 nan 0.000 0.451 32 L N 5.273 126.584 121.223 0.146 0.000 2.410 32 L HA 0.369 4.723 4.340 0.024 0.000 0.273 32 L C 0.308 177.135 176.870 -0.072 0.000 1.152 32 L CA 0.339 54.966 54.840 -0.356 0.000 0.855 32 L CB -0.150 41.625 42.059 -0.473 0.000 1.129 32 L HN 0.732 nan 8.230 nan 0.000 0.463 33 F N 4.801 124.569 119.950 -0.303 0.000 2.819 33 F HA 0.506 5.046 4.527 0.022 0.000 0.325 33 F C -0.260 175.399 175.800 -0.235 0.000 1.041 33 F CA -0.011 57.776 58.000 -0.356 0.000 1.184 33 F CB -0.324 38.345 39.000 -0.551 0.000 1.019 33 F HN 0.212 nan 8.300 nan 0.000 0.590 34 V N 0.664 120.159 119.914 -0.698 0.000 3.049 34 V HA 0.922 5.056 4.120 0.024 0.000 0.309 34 V C -1.089 174.849 176.094 -0.260 0.000 1.148 34 V CA -1.112 60.974 62.300 -0.357 0.000 0.990 34 V CB 1.947 33.599 31.823 -0.284 0.000 1.039 34 V HN 0.599 nan 8.190 nan 0.000 0.430 35 R N 1.998 122.433 120.500 -0.109 0.000 2.707 35 R HA 0.876 5.230 4.340 0.024 0.000 0.272 35 R C -1.870 174.466 176.300 0.060 0.000 1.011 35 R CA -0.617 55.444 56.100 -0.066 0.000 0.893 35 R CB 1.701 31.930 30.300 -0.118 0.000 1.233 35 R HN 1.059 nan 8.270 nan 0.000 0.464 36 F N 1.265 121.156 119.950 -0.099 0.000 2.574 36 F HA 0.539 5.079 4.527 0.022 0.000 0.313 36 F C -1.780 173.962 175.800 -0.096 0.000 1.130 36 F CA -0.668 57.302 58.000 -0.051 0.000 0.936 36 F CB 2.410 41.427 39.000 0.028 0.000 1.219 36 F HN 0.728 nan 8.300 nan 0.000 0.445 37 D N 2.685 122.752 120.400 -0.555 0.000 2.788 37 D HA 0.201 4.855 4.640 0.024 0.000 0.247 37 D C 0.470 176.509 176.300 -0.435 0.000 1.236 37 D CA 0.007 53.814 54.000 -0.322 0.000 0.898 37 D CB 2.239 42.904 40.800 -0.223 0.000 1.401 37 D HN 0.536 nan 8.370 nan 0.000 0.549 38 S N 2.397 118.064 115.700 -0.055 0.000 2.447 38 S HA -0.138 4.347 4.470 0.024 0.000 0.233 38 S C 0.957 175.538 174.600 -0.031 0.000 1.006 38 S CA 0.772 59.000 58.200 0.048 0.000 0.957 38 S CB 0.121 63.502 63.200 0.300 0.000 0.773 38 S HN 0.378 nan 8.310 nan 0.000 0.507 39 D N 1.984 122.354 120.400 -0.050 0.000 2.349 39 D HA 0.420 5.074 4.640 0.024 0.000 0.215 39 D C 0.881 177.130 176.300 -0.084 0.000 1.016 39 D CA 0.442 54.415 54.000 -0.046 0.000 0.870 39 D CB 0.031 40.814 40.800 -0.029 0.000 0.917 39 D HN 0.599 nan 8.370 nan 0.000 0.524 40 A N 0.475 123.207 122.820 -0.147 0.000 2.448 40 A HA 0.425 4.759 4.320 0.024 0.000 0.239 40 A C 1.754 179.268 177.584 -0.117 0.000 1.080 40 A CA 0.378 52.324 52.037 -0.151 0.000 0.779 40 A CB 0.342 19.209 19.000 -0.222 0.000 1.026 40 A HN 0.153 nan 8.150 nan 0.000 0.499 41 A N 1.250 124.013 122.820 -0.095 0.000 1.863 41 A HA -0.057 4.278 4.320 0.024 0.000 0.218 41 A C 1.269 178.814 177.584 -0.066 0.000 1.233 41 A CA 2.269 54.264 52.037 -0.070 0.000 0.655 41 A CB -0.832 18.130 19.000 -0.064 0.000 0.839 41 A HN 1.194 nan 8.150 nan 0.000 0.454 42 S N 0.969 116.622 115.700 -0.077 0.000 2.406 42 S HA 0.479 4.963 4.470 0.024 0.000 0.224 42 S C -2.848 171.699 174.600 -0.089 0.000 1.426 42 S CA -1.021 57.144 58.200 -0.058 0.000 1.179 42 S CB 1.002 64.180 63.200 -0.038 0.000 1.042 42 S HN 0.233 nan 8.310 nan 0.000 0.479 43 P HA 0.126 nan 4.420 nan 0.000 0.256 43 P C -0.178 177.090 177.300 -0.054 0.000 1.173 43 P CA 0.472 63.400 63.100 -0.286 0.000 0.768 43 P CB 0.310 31.837 31.700 -0.288 0.000 0.758 44 R N 1.894 122.340 120.500 -0.089 0.000 2.643 44 R HA 0.232 4.586 4.340 0.024 0.000 0.269 44 R C -0.533 175.904 176.300 0.230 0.000 1.037 44 R CA -0.965 55.240 56.100 0.176 0.000 0.894 44 R CB 2.001 32.342 30.300 0.068 0.000 1.238 44 R HN 0.400 nan 8.270 nan 0.000 0.459 45 E N 2.292 122.747 120.200 0.424 0.000 2.366 45 E HA -0.008 4.356 4.350 0.024 0.000 0.266 45 E C -0.884 175.797 176.600 0.134 0.000 1.015 45 E CA 0.373 56.993 56.400 0.366 0.000 0.906 45 E CB 0.694 30.637 29.700 0.404 0.000 0.979 45 E HN 0.307 nan 8.360 nan 0.000 0.443 46 E N 5.693 125.886 120.200 -0.012 0.000 2.207 46 E HA 0.343 4.707 4.350 0.024 0.000 0.270 46 E C -2.272 174.184 176.600 -0.240 0.000 0.927 46 E CA -2.362 53.890 56.400 -0.247 0.000 0.799 46 E CB 1.604 31.180 29.700 -0.207 0.000 1.172 46 E HN 0.475 nan 8.360 nan 0.000 0.404 47 P HA 0.127 nan 4.420 nan 0.000 0.275 47 P C -0.152 177.036 177.300 -0.187 0.000 1.228 47 P CA -0.283 62.699 63.100 -0.198 0.000 0.786 47 P CB 1.026 32.568 31.700 -0.264 0.000 0.927 48 R N 0.387 120.779 120.500 -0.179 0.000 2.538 48 R HA 0.484 4.838 4.340 0.024 0.000 0.372 48 R C -0.136 176.032 176.300 -0.219 0.000 0.950 48 R CA -0.196 55.792 56.100 -0.187 0.000 1.168 48 R CB 0.882 31.071 30.300 -0.185 0.000 1.542 48 R HN 0.588 nan 8.270 nan 0.000 0.536 49 A N 0.653 123.270 122.820 -0.337 0.000 2.515 49 A HA 0.621 4.955 4.320 0.024 0.000 0.298 49 A C -2.298 174.980 177.584 -0.510 0.000 1.059 49 A CA -1.204 50.537 52.037 -0.492 0.000 0.698 49 A CB 1.929 20.396 19.000 -0.889 0.000 1.289 49 A HN -0.194 nan 8.150 nan 0.000 0.404 50 P HA -0.138 nan 4.420 nan 0.000 0.215 50 P C 1.379 178.632 177.300 -0.078 0.000 1.153 50 P CA 1.648 64.668 63.100 -0.133 0.000 0.853 50 P CB -0.082 31.612 31.700 -0.009 0.000 0.788 51 W N -1.130 120.175 121.300 0.008 0.000 2.611 51 W HA 0.063 4.737 4.660 0.023 0.000 0.251 51 W C 1.125 177.645 176.519 0.002 0.000 1.265 51 W CA 0.014 57.360 57.345 0.002 0.000 1.295 51 W CB -1.232 28.216 29.460 -0.021 0.000 1.129 51 W HN -0.058 nan 8.180 nan 0.000 0.630 52 I N 1.453 121.877 120.570 -0.243 0.000 3.783 52 I HA -0.019 4.166 4.170 0.024 0.000 0.310 52 I C 2.162 178.337 176.117 0.096 0.000 1.274 52 I CA 0.693 61.923 61.300 -0.116 0.000 1.294 52 I CB -0.212 37.618 38.000 -0.284 0.000 1.051 52 I HN -0.138 nan 8.210 nan 0.000 0.435 53 E N 0.425 120.680 120.200 0.092 0.000 2.204 53 E HA -0.270 4.095 4.350 0.024 0.000 0.195 53 E C 1.794 178.514 176.600 0.200 0.000 0.990 53 E CA 1.211 57.716 56.400 0.175 0.000 0.821 53 E CB -0.181 29.546 29.700 0.045 0.000 0.750 53 E HN 0.700 nan 8.360 nan 0.000 0.477 54 Q N 1.153 121.035 119.800 0.136 0.000 2.291 54 Q HA -0.068 4.286 4.340 0.024 0.000 0.205 54 Q C 0.281 176.345 176.000 0.106 0.000 0.970 54 Q CA 0.605 56.480 55.803 0.120 0.000 0.876 54 Q CB -0.172 28.630 28.738 0.106 0.000 0.935 54 Q HN 0.057 nan 8.270 nan 0.000 0.455 55 E N 1.928 122.141 120.200 0.021 0.000 2.481 55 E HA 0.084 4.448 4.350 0.024 0.000 0.263 55 E C 0.305 176.936 176.600 0.050 0.000 0.992 55 E CA 0.787 57.081 56.400 -0.178 0.000 0.938 55 E CB 0.389 29.496 29.700 -0.989 0.000 0.933 55 E HN 0.373 nan 8.360 nan 0.000 0.453 56 G N 2.674 111.519 108.800 0.075 0.000 2.580 56 G HA2 0.208 4.183 3.960 0.024 0.000 0.278 56 G HA3 0.208 4.183 3.960 0.024 0.000 0.278 56 G C -1.627 173.432 174.900 0.266 0.000 1.212 56 G CA -1.053 44.156 45.100 0.182 0.000 0.939 56 G HN 0.278 nan 8.290 nan 0.000 0.513 57 P HA -0.142 nan 4.420 nan 0.000 0.216 57 P C 1.826 179.278 177.300 0.255 0.000 1.150 57 P CA 1.541 64.828 63.100 0.312 0.000 0.843 57 P CB 0.215 32.037 31.700 0.204 0.000 0.787 58 E N -0.540 119.772 120.200 0.187 0.000 2.153 58 E HA -0.237 4.127 4.350 0.024 0.000 0.194 58 E C 2.053 178.734 176.600 0.134 0.000 0.988 58 E CA 1.415 57.903 56.400 0.148 0.000 0.811 58 E CB -1.668 28.108 29.700 0.127 0.000 0.746 58 E HN 0.345 nan 8.360 nan 0.000 0.466 59 Y N 0.628 120.912 120.300 -0.026 0.000 2.089 59 Y HA -0.213 4.350 4.550 0.022 0.000 0.282 59 Y C 2.080 177.854 175.900 -0.209 0.000 1.139 59 Y CA 2.384 60.374 58.100 -0.184 0.000 1.123 59 Y CB -0.614 37.596 38.460 -0.417 0.000 0.980 59 Y HN -0.009 nan 8.280 nan 0.000 0.493 60 W N 0.822 122.301 121.300 0.298 0.000 2.374 60 W HA -0.183 4.486 4.660 0.015 0.000 0.288 60 W C 2.173 178.731 176.519 0.066 0.000 1.218 60 W CA 0.863 58.310 57.345 0.169 0.000 1.245 60 W CB -0.337 29.229 29.460 0.178 0.000 1.126 60 W HN 0.100 nan 8.180 nan 0.000 0.545 61 D N -0.143 120.406 120.400 0.247 0.000 2.097 61 D HA -0.156 4.499 4.640 0.024 0.000 0.197 61 D C 2.095 178.436 176.300 0.068 0.000 0.984 61 D CA 1.239 55.329 54.000 0.150 0.000 0.826 61 D CB -0.492 40.382 40.800 0.124 0.000 0.973 61 D HN 0.154 nan 8.370 nan 0.000 0.460 62 R N 0.862 121.369 120.500 0.011 0.000 2.075 62 R HA -0.104 4.250 4.340 0.024 0.000 0.232 62 R C 1.898 178.135 176.300 -0.105 0.000 1.126 62 R CA 0.980 57.053 56.100 -0.045 0.000 0.963 62 R CB 0.136 30.406 30.300 -0.051 0.000 0.858 62 R HN 0.052 nan 8.270 nan 0.000 0.435 63 E N -0.130 119.956 120.200 -0.189 0.000 2.077 63 E HA -0.143 4.221 4.350 0.024 0.000 0.193 63 E C 1.898 178.446 176.600 -0.086 0.000 0.989 63 E CA 1.759 58.033 56.400 -0.210 0.000 0.800 63 E CB -0.216 29.296 29.700 -0.312 0.000 0.746 63 E HN 0.385 nan 8.360 nan 0.000 0.452 64 T N 1.558 116.126 114.554 0.022 0.000 2.746 64 T HA -0.152 4.212 4.350 0.024 0.000 0.267 64 T C 1.951 176.628 174.700 -0.038 0.000 1.039 64 T CA 1.100 63.237 62.100 0.062 0.000 1.142 64 T CB -0.128 68.849 68.868 0.181 0.000 0.866 64 T HN 0.207 nan 8.240 nan 0.000 0.444 65 Q N 0.187 119.972 119.800 -0.026 0.000 2.061 65 Q HA -0.087 4.267 4.340 0.024 0.000 0.204 65 Q C 2.399 178.336 176.000 -0.106 0.000 0.984 65 Q CA 1.431 57.206 55.803 -0.047 0.000 0.846 65 Q CB -0.410 28.310 28.738 -0.029 0.000 0.902 65 Q HN 0.524 nan 8.270 nan 0.000 0.421 66 I N -0.009 120.488 120.570 -0.121 0.000 2.163 66 I HA -0.373 3.811 4.170 0.024 0.000 0.243 66 I C 2.528 178.528 176.117 -0.196 0.000 1.085 66 I CA 0.892 62.104 61.300 -0.147 0.000 1.347 66 I CB -0.370 37.543 38.000 -0.146 0.000 1.044 66 I HN 0.335 nan 8.210 nan 0.000 0.408 67 C N 0.743 119.883 119.300 -0.267 0.000 2.413 67 C HA -0.179 4.295 4.460 0.024 0.000 0.276 67 C C 2.778 177.457 174.990 -0.519 0.000 1.236 67 C CA 0.964 59.733 59.018 -0.415 0.000 1.735 67 C CB -0.959 26.265 27.740 -0.859 0.000 2.031 67 C HN 0.424 nan 8.230 nan 0.000 0.474 68 K N 0.804 120.938 120.400 -0.443 0.000 2.097 68 K HA -0.115 4.220 4.320 0.024 0.000 0.206 68 K C 2.190 178.651 176.600 -0.232 0.000 1.049 68 K CA 1.555 57.691 56.287 -0.251 0.000 0.933 68 K CB -0.286 32.169 32.500 -0.074 0.000 0.717 68 K HN 0.505 nan 8.250 nan 0.000 0.442 69 A N 1.529 124.224 122.820 -0.208 0.000 1.969 69 A HA -0.181 4.153 4.320 0.024 0.000 0.218 69 A C 2.006 179.446 177.584 -0.240 0.000 1.169 69 A CA 1.591 53.521 52.037 -0.179 0.000 0.635 69 A CB -0.246 18.672 19.000 -0.135 0.000 0.810 69 A HN 0.104 nan 8.150 nan 0.000 0.445 70 K N 0.542 120.752 120.400 -0.316 0.000 2.057 70 K HA 0.055 4.389 4.320 0.024 0.000 0.206 70 K C 1.965 178.163 176.600 -0.671 0.000 1.050 70 K CA 1.673 57.729 56.287 -0.386 0.000 0.935 70 K CB -0.683 31.658 32.500 -0.265 0.000 0.715 70 K HN 0.276 nan 8.250 nan 0.000 0.439 71 A N 0.525 122.728 122.820 -1.028 0.000 1.883 71 A HA -0.256 4.078 4.320 0.024 0.000 0.217 71 A C 2.245 179.608 177.584 -0.370 0.000 1.186 71 A CA 2.125 53.601 52.037 -0.935 0.000 0.624 71 A CB -0.886 17.774 19.000 -0.567 0.000 0.822 71 A HN 0.523 nan 8.150 nan 0.000 0.444 72 Q N -0.671 118.976 119.800 -0.255 0.000 2.084 72 Q HA -0.104 4.250 4.340 0.024 0.000 0.202 72 Q C 2.052 177.976 176.000 -0.128 0.000 0.978 72 Q CA 2.434 58.152 55.803 -0.141 0.000 0.844 72 Q CB -0.844 27.830 28.738 -0.106 0.000 0.898 72 Q HN 0.574 nan 8.270 nan 0.000 0.426 73 T N 0.866 115.328 114.554 -0.153 0.000 2.788 73 T HA -0.125 4.239 4.350 0.024 0.000 0.268 73 T C 0.961 175.608 174.700 -0.088 0.000 1.044 73 T CA 1.429 63.465 62.100 -0.105 0.000 1.139 73 T CB -0.344 68.463 68.868 -0.102 0.000 0.867 73 T HN 0.346 nan 8.240 nan 0.000 0.454 74 D N 0.657 120.985 120.400 -0.120 0.000 2.144 74 D HA 0.008 4.662 4.640 0.024 0.000 0.200 74 D C 2.385 178.663 176.300 -0.038 0.000 0.978 74 D CA 0.772 54.738 54.000 -0.057 0.000 0.833 74 D CB -0.146 40.637 40.800 -0.030 0.000 0.961 74 D HN 0.299 nan 8.370 nan 0.000 0.470 75 R N 0.379 120.847 120.500 -0.053 0.000 2.075 75 R HA -0.076 4.279 4.340 0.024 0.000 0.232 75 R C 2.171 178.447 176.300 -0.039 0.000 1.126 75 R CA 1.020 57.104 56.100 -0.027 0.000 0.963 75 R CB -0.089 30.195 30.300 -0.027 0.000 0.858 75 R HN 0.269 nan 8.270 nan 0.000 0.435 76 E N 0.633 120.800 120.200 -0.055 0.000 2.106 76 E HA -0.184 4.181 4.350 0.024 0.000 0.192 76 E C 0.999 177.540 176.600 -0.098 0.000 0.984 76 E CA 1.326 57.686 56.400 -0.066 0.000 0.806 76 E CB 0.159 29.825 29.700 -0.058 0.000 0.750 76 E HN 0.212 nan 8.360 nan 0.000 0.458 77 D N 0.482 120.823 120.400 -0.098 0.000 2.144 77 D HA -0.114 4.541 4.640 0.024 0.000 0.200 77 D C 2.075 178.255 176.300 -0.200 0.000 0.978 77 D CA 0.579 54.486 54.000 -0.154 0.000 0.833 77 D CB -0.130 40.607 40.800 -0.104 0.000 0.961 77 D HN 0.244 nan 8.370 nan 0.000 0.470 78 L N 0.442 121.602 121.223 -0.105 0.000 2.042 78 L HA -0.158 4.197 4.340 0.024 0.000 0.210 78 L C 2.568 179.375 176.870 -0.105 0.000 1.076 78 L CA 1.208 56.013 54.840 -0.059 0.000 0.749 78 L CB -0.162 41.920 42.059 0.039 0.000 0.893 78 L HN -0.040 nan 8.230 nan 0.000 0.432 79 R N -0.964 119.474 120.500 -0.103 0.000 2.081 79 R HA -0.128 4.226 4.340 0.024 0.000 0.235 79 R C 2.270 178.450 176.300 -0.200 0.000 1.131 79 R CA 1.833 57.867 56.100 -0.110 0.000 0.960 79 R CB -0.722 29.531 30.300 -0.079 0.000 0.856 79 R HN 0.311 nan 8.270 nan 0.000 0.436 80 T N 1.569 115.948 114.554 -0.291 0.000 2.684 80 T HA -0.126 4.238 4.350 0.024 0.000 0.267 80 T C 1.680 175.922 174.700 -0.764 0.000 1.036 80 T CA 1.173 62.970 62.100 -0.505 0.000 1.148 80 T CB -0.157 68.373 68.868 -0.563 0.000 0.863 80 T HN 0.003 nan 8.240 nan 0.000 0.436 81 L N 0.557 121.379 121.223 -0.669 0.000 2.201 81 L HA 0.092 4.446 4.340 0.024 0.000 0.212 81 L C 2.240 178.943 176.870 -0.278 0.000 1.105 81 L CA 1.101 55.562 54.840 -0.631 0.000 0.775 81 L CB -0.804 40.698 42.059 -0.930 0.000 0.913 81 L HN 0.277 nan 8.230 nan 0.000 0.440 82 L N -1.212 119.885 121.223 -0.210 0.000 2.046 82 L HA -0.225 4.129 4.340 0.024 0.000 0.208 82 L C 2.733 179.583 176.870 -0.033 0.000 1.077 82 L CA 1.195 55.982 54.840 -0.087 0.000 0.747 82 L CB -0.378 41.640 42.059 -0.069 0.000 0.896 82 L HN 0.260 nan 8.230 nan 0.000 0.432 83 R N -1.130 119.322 120.500 -0.080 0.000 2.062 83 R HA -0.165 4.190 4.340 0.024 0.000 0.231 83 R C 2.327 178.672 176.300 0.077 0.000 1.136 83 R CA 1.291 57.389 56.100 -0.004 0.000 0.948 83 R CB -0.529 29.766 30.300 -0.009 0.000 0.845 83 R HN 0.231 nan 8.270 nan 0.000 0.430 84 Y N -0.325 119.868 120.300 -0.178 0.000 2.193 84 Y HA -0.210 4.355 4.550 0.024 0.000 0.285 84 Y C 1.573 177.258 175.900 -0.358 0.000 1.166 84 Y CA 0.763 58.675 58.100 -0.315 0.000 1.181 84 Y CB -0.597 37.575 38.460 -0.481 0.000 0.976 84 Y HN 0.117 nan 8.280 nan 0.000 0.520 85 Y N -0.328 120.029 120.300 0.095 0.000 2.485 85 Y HA 0.154 4.718 4.550 0.024 0.000 0.260 85 Y C 0.315 176.247 175.900 0.053 0.000 1.173 85 Y CA -0.742 57.403 58.100 0.076 0.000 1.252 85 Y CB -0.881 37.638 38.460 0.099 0.000 1.123 85 Y HN 0.141 nan 8.280 nan 0.000 0.524 86 N N 0.787 119.572 118.700 0.142 0.000 2.725 86 N HA -0.242 4.512 4.740 0.024 0.000 0.251 86 N C -0.796 174.775 175.510 0.101 0.000 1.031 86 N CA 0.450 53.558 53.050 0.096 0.000 0.720 86 N CB -1.051 37.484 38.487 0.081 0.000 0.930 86 N HN 0.492 nan 8.380 nan 0.000 0.543 87 Q N 0.049 119.908 119.800 0.099 0.000 2.226 87 Q HA 0.512 4.866 4.340 0.024 0.000 0.256 87 Q C 0.319 176.364 176.000 0.076 0.000 0.962 87 Q CA -0.842 55.016 55.803 0.091 0.000 0.887 87 Q CB 1.433 30.212 28.738 0.069 0.000 1.282 87 Q HN 0.394 nan 8.270 nan 0.000 0.449 88 S N 0.415 116.171 115.700 0.093 0.000 2.589 88 S HA 0.032 4.517 4.470 0.024 0.000 0.265 88 S C 0.360 175.020 174.600 0.099 0.000 1.342 88 S CA -0.333 57.917 58.200 0.082 0.000 1.005 88 S CB 0.700 63.945 63.200 0.076 0.000 0.909 88 S HN 0.701 nan 8.310 nan 0.000 0.555 89 E N 0.362 120.606 120.200 0.074 0.000 2.437 89 E HA 0.241 4.605 4.350 0.024 0.000 0.189 89 E C 1.456 178.102 176.600 0.076 0.000 1.054 89 E CA 0.207 56.652 56.400 0.076 0.000 0.874 89 E CB -0.078 29.650 29.700 0.047 0.000 1.011 89 E HN 0.767 nan 8.360 nan 0.000 0.474 90 A N 0.559 123.424 122.820 0.074 0.000 2.132 90 A HA 0.228 4.562 4.320 0.024 0.000 0.213 90 A C 1.268 178.871 177.584 0.031 0.000 1.154 90 A CA 0.506 52.571 52.037 0.047 0.000 0.753 90 A CB 0.248 19.268 19.000 0.034 0.000 0.826 90 A HN 0.230 nan 8.150 nan 0.000 0.469 91 G N -0.839 107.989 108.800 0.047 0.000 2.462 91 G HA2 0.433 4.408 3.960 0.024 0.000 0.319 91 G HA3 0.433 4.408 3.960 0.024 0.000 0.319 91 G C -0.234 174.579 174.900 -0.145 0.000 1.171 91 G CA 0.128 45.183 45.100 -0.075 0.000 0.920 91 G HN 0.197 nan 8.290 nan 0.000 0.499 92 S N -0.309 115.234 115.700 -0.261 0.000 2.537 92 S HA 0.480 4.964 4.470 0.024 0.000 0.275 92 S C -0.441 173.856 174.600 -0.505 0.000 1.272 92 S CA -0.659 57.405 58.200 -0.226 0.000 1.050 92 S CB 0.121 63.236 63.200 -0.142 0.000 0.961 92 S HN 0.545 nan 8.310 nan 0.000 0.496 93 H N 1.873 120.930 119.070 -0.021 0.000 2.865 93 H HA 0.476 5.047 4.556 0.024 0.000 0.372 93 H C -0.668 174.635 175.328 -0.042 0.000 1.173 93 H CA -0.594 55.410 56.048 -0.074 0.000 1.147 93 H CB 1.959 31.716 29.762 -0.008 0.000 1.805 93 H HN 0.524 nan 8.280 nan 0.000 0.553 94 T N 2.328 116.885 114.554 0.005 0.000 2.861 94 T HA 0.471 4.835 4.350 0.024 0.000 0.287 94 T C -0.077 174.684 174.700 0.103 0.000 1.003 94 T CA -0.664 61.459 62.100 0.038 0.000 0.977 94 T CB 1.318 70.177 68.868 -0.015 0.000 0.996 94 T HN 0.205 nan 8.240 nan 0.000 0.448 95 L N 2.961 124.284 121.223 0.167 0.000 2.362 95 L HA 0.548 4.903 4.340 0.024 0.000 0.275 95 L C -0.419 176.567 176.870 0.192 0.000 0.998 95 L CA -0.668 54.288 54.840 0.194 0.000 0.820 95 L CB 1.969 44.133 42.059 0.175 0.000 1.270 95 L HN 0.546 nan 8.230 nan 0.000 0.415 96 Q N 3.315 123.232 119.800 0.194 0.000 2.394 96 Q HA 0.477 4.831 4.340 0.024 0.000 0.273 96 Q C -1.208 174.928 176.000 0.228 0.000 1.089 96 Q CA -0.811 55.122 55.803 0.217 0.000 0.812 96 Q CB 3.193 32.044 28.738 0.190 0.000 1.353 96 Q HN 0.442 nan 8.270 nan 0.000 0.438 97 N N 2.322 121.182 118.700 0.267 0.000 2.287 97 N HA 0.440 5.195 4.740 0.024 0.000 0.289 97 N C -1.852 173.820 175.510 0.269 0.000 1.066 97 N CA -0.364 52.819 53.050 0.222 0.000 0.841 97 N CB 1.958 40.522 38.487 0.128 0.000 1.599 97 N HN 0.535 nan 8.380 nan 0.000 0.476 98 M N 3.975 123.637 119.600 0.104 0.000 2.393 98 M HA 0.377 4.871 4.480 0.024 0.000 0.299 98 M C -1.950 174.369 176.300 0.031 0.000 1.103 98 M CA -0.481 54.771 55.300 -0.081 0.000 0.910 98 M CB 1.186 33.653 32.600 -0.222 0.000 1.659 98 M HN 0.600 nan 8.290 nan 0.000 0.445 99 Y N 1.809 122.116 120.300 0.011 0.000 2.588 99 Y HA 0.944 5.507 4.550 0.023 0.000 0.343 99 Y C -0.517 175.516 175.900 0.222 0.000 1.065 99 Y CA -0.434 57.770 58.100 0.173 0.000 1.038 99 Y CB 1.397 40.018 38.460 0.269 0.000 1.297 99 Y HN 0.941 nan 8.280 nan 0.000 0.467 100 G N -0.425 108.704 108.800 0.547 0.000 2.317 100 G HA2 0.470 4.445 3.960 0.024 0.000 0.293 100 G HA3 0.470 4.445 3.960 0.024 0.000 0.293 100 G C -1.723 173.471 174.900 0.490 0.000 1.287 100 G CA -0.444 44.932 45.100 0.460 0.000 0.850 100 G HN 1.572 nan 8.290 nan 0.000 0.515 101 c N -0.908 117.914 118.600 0.371 0.000 2.898 101 c HA 0.896 5.481 4.570 0.024 0.000 0.304 101 c C -1.414 172.834 174.090 0.263 0.000 1.237 101 c CA -1.225 55.285 56.329 0.303 0.000 1.529 101 c CB 1.657 44.280 42.510 0.188 0.000 2.021 101 c HN 0.702 nan 8.230 nan 0.000 0.474 102 D N 0.975 121.516 120.400 0.235 0.000 2.350 102 D HA 0.713 5.367 4.640 0.024 0.000 0.245 102 D C -0.254 176.115 176.300 0.115 0.000 1.036 102 D CA -0.083 54.028 54.000 0.185 0.000 0.848 102 D CB 2.138 43.062 40.800 0.205 0.000 1.307 102 D HN 0.975 nan 8.370 nan 0.000 0.469 103 V N -1.430 118.545 119.914 0.102 0.000 3.040 103 V HA 0.987 5.121 4.120 0.024 0.000 0.312 103 V C 0.328 176.457 176.094 0.059 0.000 1.115 103 V CA -0.839 61.505 62.300 0.073 0.000 0.998 103 V CB 1.665 33.534 31.823 0.076 0.000 1.042 103 V HN 0.491 nan 8.190 nan 0.000 0.433 104 G N 0.858 109.680 108.800 0.037 0.000 2.535 104 G HA2 0.622 4.597 3.960 0.024 0.000 0.303 104 G HA3 0.622 4.597 3.960 0.024 0.000 0.303 104 G C -1.488 173.434 174.900 0.037 0.000 1.237 104 G CA -1.150 43.962 45.100 0.019 0.000 0.986 104 G HN 0.657 nan 8.290 nan 0.000 0.494 105 P HA -0.117 nan 4.420 nan 0.000 0.219 105 P C 1.024 178.347 177.300 0.040 0.000 1.146 105 P CA 1.468 64.593 63.100 0.041 0.000 0.808 105 P CB 0.122 31.831 31.700 0.016 0.000 0.779 106 D N -1.098 119.316 120.400 0.022 0.000 2.347 106 D HA -0.019 4.635 4.640 0.024 0.000 0.215 106 D C 1.484 177.790 176.300 0.011 0.000 0.976 106 D CA 1.081 55.089 54.000 0.012 0.000 0.884 106 D CB -0.775 40.026 40.800 0.003 0.000 0.915 106 D HN 0.267 nan 8.370 nan 0.000 0.526 107 G N 0.736 109.550 108.800 0.023 0.000 2.175 107 G HA2 -0.294 3.680 3.960 0.024 0.000 0.244 107 G HA3 -0.294 3.680 3.960 0.024 0.000 0.244 107 G C 0.285 175.189 174.900 0.006 0.000 0.982 107 G CA 0.112 45.222 45.100 0.017 0.000 0.641 107 G HN 0.559 nan 8.290 nan 0.000 0.527 108 R N -0.257 120.246 120.500 0.005 0.000 2.528 108 R HA 0.609 4.963 4.340 0.024 0.000 0.271 108 R C 0.419 176.722 176.300 0.005 0.000 1.056 108 R CA -0.847 55.252 56.100 -0.003 0.000 1.117 108 R CB 0.465 30.761 30.300 -0.008 0.000 1.085 108 R HN 0.315 nan 8.270 nan 0.000 0.530 109 L N 4.138 125.360 121.223 -0.003 0.000 2.477 109 L HA 0.048 4.402 4.340 0.024 0.000 0.272 109 L C 0.284 177.152 176.870 -0.002 0.000 1.157 109 L CA 0.724 55.565 54.840 0.002 0.000 0.889 109 L CB 0.522 42.574 42.059 -0.011 0.000 1.158 109 L HN 0.721 nan 8.230 nan 0.000 0.473 110 L N 3.518 124.746 121.223 0.009 0.000 2.316 110 L HA 0.317 4.672 4.340 0.024 0.000 0.207 110 L C 0.493 177.347 176.870 -0.028 0.000 1.070 110 L CA -0.035 54.805 54.840 -0.001 0.000 0.820 110 L CB -0.003 42.068 42.059 0.019 0.000 0.992 110 L HN 0.714 nan 8.230 nan 0.000 0.466 111 R N -0.358 120.121 120.500 -0.036 0.000 2.644 111 R HA 0.527 4.881 4.340 0.024 0.000 0.257 111 R C -1.188 174.999 176.300 -0.188 0.000 1.082 111 R CA -0.041 55.965 56.100 -0.156 0.000 0.927 111 R CB 1.169 31.343 30.300 -0.208 0.000 1.258 111 R HN -0.009 nan 8.270 nan 0.000 0.459 112 G N 1.691 110.319 108.800 -0.287 0.000 2.511 112 G HA2 0.708 4.682 3.960 0.024 0.000 0.318 112 G HA3 0.708 4.682 3.960 0.024 0.000 0.318 112 G C -1.660 173.024 174.900 -0.360 0.000 1.210 112 G CA -0.510 44.504 45.100 -0.143 0.000 0.969 112 G HN 0.357 nan 8.290 nan 0.000 0.484 113 Y N -0.676 119.725 120.300 0.169 0.000 2.534 113 Y HA 0.610 5.174 4.550 0.024 0.000 0.345 113 Y C -0.399 175.685 175.900 0.307 0.000 1.031 113 Y CA -1.017 57.195 58.100 0.187 0.000 1.022 113 Y CB 2.878 41.427 38.460 0.149 0.000 1.292 113 Y HN 0.665 nan 8.280 nan 0.000 0.459 114 H N 2.867 122.144 119.070 0.345 0.000 3.222 114 H HA 0.259 4.829 4.556 0.024 0.000 0.315 114 H C -2.010 173.532 175.328 0.357 0.000 1.116 114 H CA -0.579 55.673 56.048 0.339 0.000 1.511 114 H CB 1.474 31.379 29.762 0.238 0.000 2.059 114 H HN 0.940 nan 8.280 nan 0.000 0.420 115 Q N 3.646 123.559 119.800 0.187 0.000 2.418 115 Q HA 0.527 4.881 4.340 0.024 0.000 0.282 115 Q C -1.657 174.475 176.000 0.221 0.000 1.044 115 Q CA -1.093 54.886 55.803 0.293 0.000 0.813 115 Q CB 2.809 31.713 28.738 0.276 0.000 1.428 115 Q HN 0.421 nan 8.270 nan 0.000 0.402 116 D N 0.088 120.685 120.400 0.329 0.000 2.575 116 D HA 0.742 5.396 4.640 0.024 0.000 0.236 116 D C -1.451 175.057 176.300 0.347 0.000 1.075 116 D CA -0.420 53.776 54.000 0.326 0.000 0.860 116 D CB 2.136 43.187 40.800 0.417 0.000 1.475 116 D HN 0.725 nan 8.370 nan 0.000 0.474 117 A N 1.358 124.350 122.820 0.286 0.000 2.414 117 A HA 0.599 4.933 4.320 0.024 0.000 0.306 117 A C -1.907 175.826 177.584 0.250 0.000 1.054 117 A CA -0.611 51.592 52.037 0.276 0.000 0.724 117 A CB 0.987 20.106 19.000 0.198 0.000 1.267 117 A HN 0.539 nan 8.150 nan 0.000 0.418 118 Y N 1.458 121.809 120.300 0.084 0.000 2.328 118 Y HA 0.442 5.006 4.550 0.024 0.000 0.336 118 Y C -0.188 175.714 175.900 0.002 0.000 0.960 118 Y CA -0.891 57.193 58.100 -0.027 0.000 1.134 118 Y CB 1.028 39.401 38.460 -0.145 0.000 1.166 118 Y HN 0.891 nan 8.280 nan 0.000 0.464 119 D N 4.438 124.576 120.400 -0.436 0.000 2.772 119 D HA -0.183 4.471 4.640 0.024 0.000 0.233 119 D C 1.185 177.399 176.300 -0.143 0.000 1.143 119 D CA 1.891 55.672 54.000 -0.366 0.000 0.700 119 D CB -1.201 39.273 40.800 -0.544 0.000 1.076 119 D HN 1.243 nan 8.370 nan 0.000 0.430 120 G N -0.866 107.906 108.800 -0.046 0.000 2.162 120 G HA2 -0.381 3.593 3.960 0.024 0.000 0.260 120 G HA3 -0.381 3.593 3.960 0.024 0.000 0.260 120 G C 0.277 175.201 174.900 0.039 0.000 0.976 120 G CA 0.953 46.057 45.100 0.007 0.000 0.655 120 G HN 0.514 nan 8.290 nan 0.000 0.533 121 K N 0.817 121.253 120.400 0.059 0.000 2.203 121 K HA 0.454 4.788 4.320 0.024 0.000 0.251 121 K C -0.405 176.299 176.600 0.174 0.000 0.944 121 K CA -1.062 55.285 56.287 0.099 0.000 0.829 121 K CB 1.315 33.867 32.500 0.086 0.000 1.125 121 K HN 0.072 nan 8.250 nan 0.000 0.430 122 D N 1.535 122.036 120.400 0.168 0.000 2.571 122 D HA -0.136 4.518 4.640 0.024 0.000 0.231 122 D C -0.088 176.387 176.300 0.291 0.000 1.133 122 D CA 0.935 55.061 54.000 0.210 0.000 0.862 122 D CB 0.459 41.356 40.800 0.161 0.000 1.179 122 D HN 0.522 nan 8.370 nan 0.000 0.474 123 Y N 2.750 123.157 120.300 0.178 0.000 2.624 123 Y HA 0.367 4.932 4.550 0.024 0.000 0.260 123 Y C 0.197 176.182 175.900 0.143 0.000 1.090 123 Y CA 0.090 58.298 58.100 0.181 0.000 1.347 123 Y CB 0.671 39.253 38.460 0.203 0.000 1.349 123 Y HN 0.422 nan 8.280 nan 0.000 0.502 124 I N 0.745 121.406 120.570 0.152 0.000 2.752 124 I HA 0.656 4.840 4.170 0.024 0.000 0.295 124 I C -1.910 174.441 176.117 0.390 0.000 1.219 124 I CA -1.002 60.368 61.300 0.116 0.000 1.030 124 I CB 2.035 39.960 38.000 -0.125 0.000 1.259 124 I HN 0.196 nan 8.210 nan 0.000 0.423 125 A N 6.402 129.491 122.820 0.449 0.000 2.422 125 A HA 0.652 4.986 4.320 0.024 0.000 0.302 125 A C -1.635 176.245 177.584 0.494 0.000 1.041 125 A CA -0.523 51.803 52.037 0.482 0.000 0.708 125 A CB 1.632 20.814 19.000 0.303 0.000 1.257 125 A HN 0.646 nan 8.150 nan 0.000 0.414 126 L N 2.294 123.729 121.223 0.354 0.000 2.410 126 L HA 0.253 4.607 4.340 0.024 0.000 0.273 126 L C 0.185 177.002 176.870 -0.088 0.000 1.152 126 L CA 0.093 54.811 54.840 -0.204 0.000 0.855 126 L CB 0.048 41.913 42.059 -0.323 0.000 1.129 126 L HN 0.729 nan 8.230 nan 0.000 0.463 127 N N 3.019 121.616 118.700 -0.171 0.000 2.354 127 N HA -0.005 4.749 4.740 0.024 0.000 0.246 127 N C 0.721 176.159 175.510 -0.120 0.000 1.285 127 N CA -0.154 52.843 53.050 -0.090 0.000 0.925 127 N CB 0.397 38.837 38.487 -0.078 0.000 1.174 127 N HN 0.706 nan 8.380 nan 0.000 0.478 128 E N 0.177 120.320 120.200 -0.094 0.000 2.153 128 E HA -0.205 4.160 4.350 0.024 0.000 0.194 128 E C 0.325 176.853 176.600 -0.121 0.000 0.988 128 E CA 1.028 57.353 56.400 -0.124 0.000 0.811 128 E CB 0.036 29.675 29.700 -0.101 0.000 0.746 128 E HN 0.563 nan 8.360 nan 0.000 0.466 129 D N 0.458 120.795 120.400 -0.106 0.000 2.351 129 D HA -0.216 4.438 4.640 0.024 0.000 0.216 129 D C 1.052 177.276 176.300 -0.127 0.000 0.968 129 D CA 0.621 54.560 54.000 -0.101 0.000 0.899 129 D CB -0.485 40.264 40.800 -0.085 0.000 0.907 129 D HN 0.380 nan 8.370 nan 0.000 0.514 130 L N -0.536 120.586 121.223 -0.168 0.000 3.843 130 L HA -0.269 4.086 4.340 0.024 0.000 0.411 130 L C 0.670 177.403 176.870 -0.227 0.000 1.205 130 L CA 0.655 55.376 54.840 -0.199 0.000 0.945 130 L CB -2.598 39.383 42.059 -0.131 0.000 1.929 130 L HN 0.428 nan 8.230 nan 0.000 0.934 131 S N -3.720 111.828 115.700 -0.254 0.000 2.617 131 S HA 0.229 4.713 4.470 0.024 0.000 0.278 131 S C 0.361 174.811 174.600 -0.250 0.000 1.082 131 S CA 0.280 58.353 58.200 -0.211 0.000 1.228 131 S CB 0.971 64.103 63.200 -0.113 0.000 1.130 131 S HN 0.498 nan 8.310 nan 0.000 0.621 132 S N -0.206 115.303 115.700 -0.318 0.000 2.632 132 S HA 0.834 5.319 4.470 0.024 0.000 0.289 132 S C -1.635 172.752 174.600 -0.355 0.000 1.115 132 S CA -0.879 57.181 58.200 -0.232 0.000 0.889 132 S CB 0.863 64.027 63.200 -0.060 0.000 1.116 132 S HN 0.446 nan 8.310 nan 0.000 0.486 133 W N 0.281 121.618 121.300 0.062 0.000 2.689 133 W HA 0.599 5.273 4.660 0.023 0.000 0.340 133 W C -0.393 176.155 176.519 0.048 0.000 1.060 133 W CA -0.592 56.801 57.345 0.080 0.000 1.218 133 W CB 1.990 31.513 29.460 0.105 0.000 1.410 133 W HN 0.566 nan 8.180 nan 0.000 0.528 134 T N 2.539 117.278 114.554 0.308 0.000 2.772 134 T HA 0.632 4.997 4.350 0.024 0.000 0.288 134 T C -0.275 174.510 174.700 0.142 0.000 0.994 134 T CA -0.402 61.804 62.100 0.176 0.000 0.951 134 T CB 0.540 69.490 68.868 0.137 0.000 0.933 134 T HN 0.482 nan 8.240 nan 0.000 0.447 135 A N 2.171 125.021 122.820 0.051 0.000 2.312 135 A HA 0.782 5.116 4.320 0.024 0.000 0.326 135 A C 1.231 178.785 177.584 -0.049 0.000 1.172 135 A CA -0.606 51.390 52.037 -0.069 0.000 0.821 135 A CB 0.708 19.615 19.000 -0.155 0.000 1.166 135 A HN 0.913 nan 8.150 nan 0.000 0.493 136 A N 1.598 124.376 122.820 -0.070 0.000 2.072 136 A HA 0.388 4.723 4.320 0.024 0.000 0.216 136 A C 0.521 178.114 177.584 0.015 0.000 1.156 136 A CA 1.585 53.627 52.037 0.009 0.000 0.701 136 A CB -0.338 18.703 19.000 0.068 0.000 0.816 136 A HN 0.991 nan 8.150 nan 0.000 0.458 137 D N -4.907 115.474 120.400 -0.031 0.000 2.779 137 D HA 0.186 4.841 4.640 0.024 0.000 0.331 137 D C 0.510 176.760 176.300 -0.083 0.000 1.331 137 D CA 0.291 54.289 54.000 -0.004 0.000 0.866 137 D CB -0.227 40.638 40.800 0.108 0.000 1.409 137 D HN -0.051 nan 8.370 nan 0.000 0.486 138 T N -3.157 111.350 114.554 -0.077 0.000 3.035 138 T HA 0.145 4.509 4.350 0.024 0.000 0.268 138 T C 1.761 176.308 174.700 -0.255 0.000 1.109 138 T CA 1.141 63.153 62.100 -0.147 0.000 1.119 138 T CB -0.467 68.332 68.868 -0.115 0.000 0.900 138 T HN 0.579 nan 8.240 nan 0.000 0.503 139 A N 2.069 124.722 122.820 -0.278 0.000 1.840 139 A HA 0.438 4.772 4.320 0.024 0.000 0.214 139 A C 2.836 180.189 177.584 -0.385 0.000 1.198 139 A CA 1.501 53.275 52.037 -0.438 0.000 0.608 139 A CB -1.459 17.127 19.000 -0.691 0.000 0.839 139 A HN 0.688 nan 8.150 nan 0.000 0.443 140 A N -0.782 121.795 122.820 -0.405 0.000 2.024 140 A HA -0.225 4.110 4.320 0.024 0.000 0.220 140 A C 2.049 179.314 177.584 -0.531 0.000 1.164 140 A CA 1.718 53.275 52.037 -0.799 0.000 0.643 140 A CB -0.595 17.757 19.000 -1.080 0.000 0.806 140 A HN 0.672 nan 8.150 nan 0.000 0.451 141 Q N -0.679 118.897 119.800 -0.374 0.000 2.226 141 Q HA -0.130 4.224 4.340 0.024 0.000 0.204 141 Q C 1.810 177.605 176.000 -0.342 0.000 0.975 141 Q CA 1.117 56.739 55.803 -0.302 0.000 0.866 141 Q CB -0.208 28.402 28.738 -0.213 0.000 0.915 141 Q HN 0.648 nan 8.270 nan 0.000 0.440 142 I N 0.044 120.357 120.570 -0.429 0.000 2.252 142 I HA -0.197 3.987 4.170 0.024 0.000 0.245 142 I C 2.062 177.938 176.117 -0.402 0.000 1.102 142 I CA 1.374 62.399 61.300 -0.458 0.000 1.385 142 I CB -1.362 36.178 38.000 -0.766 0.000 1.064 142 I HN 0.178 nan 8.210 nan 0.000 0.414 143 T N 0.570 114.864 114.554 -0.432 0.000 2.720 143 T HA -0.259 4.105 4.350 0.024 0.000 0.268 143 T C 1.875 176.092 174.700 -0.806 0.000 1.037 143 T CA 1.578 63.304 62.100 -0.623 0.000 1.144 143 T CB -0.250 68.175 68.868 -0.738 0.000 0.864 143 T HN 0.390 nan 8.240 nan 0.000 0.444 144 Q N 0.672 120.089 119.800 -0.638 0.000 2.084 144 Q HA -0.145 4.209 4.340 0.024 0.000 0.202 144 Q C 2.431 178.252 176.000 -0.299 0.000 0.978 144 Q CA 1.349 56.837 55.803 -0.525 0.000 0.844 144 Q CB -0.026 28.517 28.738 -0.324 0.000 0.898 144 Q HN 0.458 nan 8.270 nan 0.000 0.426 145 R N 0.030 120.389 120.500 -0.236 0.000 2.081 145 R HA -0.101 4.253 4.340 0.024 0.000 0.235 145 R C 2.386 178.635 176.300 -0.084 0.000 1.131 145 R CA 1.672 57.694 56.100 -0.130 0.000 0.960 145 R CB -0.049 30.172 30.300 -0.132 0.000 0.856 145 R HN 0.197 nan 8.270 nan 0.000 0.436 146 K N -0.690 119.637 120.400 -0.121 0.000 2.103 146 K HA -0.131 4.203 4.320 0.024 0.000 0.204 146 K C 1.777 178.463 176.600 0.144 0.000 1.052 146 K CA 0.981 57.261 56.287 -0.011 0.000 0.945 146 K CB -0.019 32.463 32.500 -0.029 0.000 0.722 146 K HN 0.232 nan 8.250 nan 0.000 0.443 147 W N 2.019 123.194 121.300 -0.207 0.000 2.436 147 W HA -0.019 4.656 4.660 0.025 0.000 0.284 147 W C 1.705 178.182 176.519 -0.071 0.000 1.225 147 W CA 0.432 57.642 57.345 -0.224 0.000 1.271 147 W CB -0.516 28.604 29.460 -0.567 0.000 1.114 147 W HN 0.196 nan 8.180 nan 0.000 0.559 148 E N -0.224 120.067 120.200 0.153 0.000 2.152 148 E HA -0.067 4.298 4.350 0.024 0.000 0.192 148 E C 2.301 178.972 176.600 0.118 0.000 0.983 148 E CA 1.147 57.654 56.400 0.178 0.000 0.818 148 E CB -0.277 29.504 29.700 0.135 0.000 0.758 148 E HN 0.095 nan 8.360 nan 0.000 0.467 149 A N 1.193 124.062 122.820 0.082 0.000 1.968 149 A HA 0.038 4.373 4.320 0.024 0.000 0.217 149 A C 2.179 179.799 177.584 0.060 0.000 1.169 149 A CA 1.341 53.413 52.037 0.057 0.000 0.638 149 A CB -0.173 18.848 19.000 0.035 0.000 0.812 149 A HN 0.237 nan 8.150 nan 0.000 0.446 150 A N -1.342 121.525 122.820 0.078 0.000 2.337 150 A HA 0.338 4.672 4.320 0.024 0.000 0.227 150 A C 0.732 178.340 177.584 0.039 0.000 1.259 150 A CA -0.227 51.840 52.037 0.050 0.000 0.870 150 A CB -0.132 18.896 19.000 0.047 0.000 0.927 150 A HN 0.298 nan 8.150 nan 0.000 0.497 151 R N -1.158 119.385 120.500 0.072 0.000 3.251 151 R HA -0.151 4.203 4.340 0.024 0.000 0.249 151 R C 0.754 177.084 176.300 0.048 0.000 0.949 151 R CA 0.781 56.923 56.100 0.071 0.000 0.645 151 R CB -2.776 27.545 30.300 0.034 0.000 1.065 151 R HN 0.357 nan 8.270 nan 0.000 0.452 152 V N -0.242 119.719 119.914 0.078 0.000 2.453 152 V HA -0.229 3.905 4.120 0.024 0.000 0.247 152 V C 2.534 178.649 176.094 0.035 0.000 1.048 152 V CA 2.240 64.520 62.300 -0.032 0.000 1.049 152 V CB -0.330 31.346 31.823 -0.246 0.000 0.672 152 V HN 0.646 nan 8.190 nan 0.000 0.457 153 A N -0.103 122.834 122.820 0.195 0.000 1.933 153 A HA -0.212 4.122 4.320 0.024 0.000 0.218 153 A C 2.077 179.616 177.584 -0.075 0.000 1.175 153 A CA 1.793 53.810 52.037 -0.033 0.000 0.628 153 A CB -0.428 18.455 19.000 -0.194 0.000 0.814 153 A HN 0.535 nan 8.150 nan 0.000 0.444 154 E N 0.191 120.376 120.200 -0.024 0.000 2.085 154 E HA -0.211 4.153 4.350 0.024 0.000 0.194 154 E C 2.198 178.775 176.600 -0.038 0.000 0.994 154 E CA 1.684 58.066 56.400 -0.030 0.000 0.801 154 E CB -0.333 29.361 29.700 -0.010 0.000 0.743 154 E HN 0.760 nan 8.360 nan 0.000 0.453 155 Q N -0.161 119.609 119.800 -0.049 0.000 2.050 155 Q HA -0.105 4.249 4.340 0.024 0.000 0.202 155 Q C 2.316 178.285 176.000 -0.052 0.000 0.980 155 Q CA 1.081 56.849 55.803 -0.059 0.000 0.840 155 Q CB -0.169 28.509 28.738 -0.100 0.000 0.898 155 Q HN 0.291 nan 8.270 nan 0.000 0.424 156 L N 0.200 121.363 121.223 -0.101 0.000 2.027 156 L HA -0.185 4.169 4.340 0.024 0.000 0.206 156 L C 2.707 179.582 176.870 0.010 0.000 1.074 156 L CA 1.136 55.927 54.840 -0.082 0.000 0.745 156 L CB -0.429 41.505 42.059 -0.208 0.000 0.898 156 L HN 0.197 nan 8.230 nan 0.000 0.433 157 R N 0.410 120.885 120.500 -0.041 0.000 2.091 157 R HA -0.219 4.136 4.340 0.024 0.000 0.238 157 R C 2.297 178.598 176.300 0.003 0.000 1.136 157 R CA 1.587 57.670 56.100 -0.029 0.000 0.959 157 R CB -0.276 29.988 30.300 -0.059 0.000 0.856 157 R HN 0.352 nan 8.270 nan 0.000 0.437 158 A N 0.335 123.161 122.820 0.010 0.000 1.883 158 A HA -0.251 4.084 4.320 0.024 0.000 0.217 158 A C 2.043 179.652 177.584 0.042 0.000 1.186 158 A CA 1.566 53.613 52.037 0.017 0.000 0.624 158 A CB -1.040 17.971 19.000 0.019 0.000 0.822 158 A HN 0.645 nan 8.150 nan 0.000 0.444 159 Y N 0.523 120.813 120.300 -0.016 0.000 2.070 159 Y HA -0.212 4.352 4.550 0.023 0.000 0.280 159 Y C 2.024 177.962 175.900 0.062 0.000 1.148 159 Y CA 2.087 60.200 58.100 0.022 0.000 1.125 159 Y CB -0.508 37.947 38.460 -0.008 0.000 0.975 159 Y HN 0.209 nan 8.280 nan 0.000 0.492 160 L N 0.142 121.401 121.223 0.060 0.000 2.042 160 L HA -0.245 4.110 4.340 0.024 0.000 0.210 160 L C 2.388 179.220 176.870 -0.063 0.000 1.076 160 L CA 1.984 56.832 54.840 0.013 0.000 0.749 160 L CB -0.531 41.603 42.059 0.125 0.000 0.893 160 L HN 0.333 nan 8.230 nan 0.000 0.432 161 E N -0.772 119.396 120.200 -0.052 0.000 2.299 161 E HA -0.036 4.329 4.350 0.024 0.000 0.193 161 E C 1.749 178.302 176.600 -0.079 0.000 0.998 161 E CA 0.586 56.954 56.400 -0.054 0.000 0.851 161 E CB 0.170 29.846 29.700 -0.041 0.000 0.795 161 E HN 0.555 nan 8.360 nan 0.000 0.492 162 G N 0.767 109.502 108.800 -0.108 0.000 2.543 162 G HA2 -0.081 3.894 3.960 0.024 0.000 0.221 162 G HA3 -0.081 3.894 3.960 0.024 0.000 0.221 162 G C 1.109 175.905 174.900 -0.173 0.000 1.902 162 G CA -0.157 44.872 45.100 -0.117 0.000 0.838 162 G HN 0.014 nan 8.290 nan 0.000 0.650 163 E N -0.521 119.560 120.200 -0.199 0.000 2.086 163 E HA -0.251 4.113 4.350 0.024 0.000 0.200 163 E C 2.511 179.007 176.600 -0.174 0.000 1.012 163 E CA 1.476 57.754 56.400 -0.203 0.000 0.812 163 E CB -0.314 29.371 29.700 -0.025 0.000 0.743 163 E HN 0.345 nan 8.360 nan 0.000 0.453 164 c N 0.142 118.475 118.600 -0.444 0.000 2.413 164 c HA -0.155 4.430 4.570 0.024 0.000 0.277 164 c C 2.737 176.834 174.090 0.013 0.000 1.228 164 c CA 1.113 57.334 56.329 -0.180 0.000 1.731 164 c CB -0.898 41.462 42.510 -0.250 0.000 2.042 164 c HN 0.258 nan 8.230 nan 0.000 0.468 165 V N 1.077 120.960 119.914 -0.050 0.000 2.407 165 V HA -0.140 3.995 4.120 0.024 0.000 0.248 165 V C 2.636 178.693 176.094 -0.061 0.000 1.055 165 V CA 2.138 64.423 62.300 -0.026 0.000 1.049 165 V CB -0.703 31.096 31.823 -0.039 0.000 0.662 165 V HN 0.555 nan 8.190 nan 0.000 0.455 166 E N -1.176 118.951 120.200 -0.123 0.000 2.107 166 E HA -0.172 4.192 4.350 0.024 0.000 0.191 166 E C 1.983 178.443 176.600 -0.234 0.000 0.982 166 E CA 1.057 57.337 56.400 -0.200 0.000 0.809 166 E CB -0.250 29.278 29.700 -0.288 0.000 0.756 166 E HN 0.769 nan 8.360 nan 0.000 0.459 167 W N 0.693 121.858 121.300 -0.225 0.000 2.379 167 W HA -0.147 4.525 4.660 0.020 0.000 0.307 167 W C 2.216 178.368 176.519 -0.611 0.000 1.200 167 W CA 0.122 57.189 57.345 -0.463 0.000 1.297 167 W CB -0.373 28.914 29.460 -0.288 0.000 1.140 167 W HN 0.105 nan 8.180 nan 0.000 0.507 168 L N 1.201 122.401 121.223 -0.039 0.000 2.013 168 L HA -0.213 4.141 4.340 0.024 0.000 0.212 168 L C 2.542 179.354 176.870 -0.095 0.000 1.073 168 L CA 1.964 56.793 54.840 -0.019 0.000 0.753 168 L CB -1.090 41.003 42.059 0.057 0.000 0.890 168 L HN -0.027 nan 8.230 nan 0.000 0.432 169 R N -0.631 119.808 120.500 -0.102 0.000 2.083 169 R HA -0.223 4.132 4.340 0.024 0.000 0.237 169 R C 2.561 178.788 176.300 -0.123 0.000 1.137 169 R CA 1.845 57.880 56.100 -0.107 0.000 0.951 169 R CB -0.340 29.902 30.300 -0.096 0.000 0.851 169 R HN 0.401 nan 8.270 nan 0.000 0.434 170 R N -0.585 119.824 120.500 -0.151 0.000 2.083 170 R HA -0.198 4.157 4.340 0.024 0.000 0.237 170 R C 2.004 178.298 176.300 -0.011 0.000 1.137 170 R CA 1.927 57.967 56.100 -0.101 0.000 0.951 170 R CB -0.421 29.807 30.300 -0.120 0.000 0.851 170 R HN 0.273 nan 8.270 nan 0.000 0.434 171 Y N 0.959 121.227 120.300 -0.053 0.000 2.224 171 Y HA -0.140 4.424 4.550 0.022 0.000 0.289 171 Y C 2.216 177.801 175.900 -0.525 0.000 1.146 171 Y CA 0.747 58.680 58.100 -0.277 0.000 1.182 171 Y CB -0.719 37.513 38.460 -0.379 0.000 0.983 171 Y HN 0.063 nan 8.280 nan 0.000 0.524 172 L N -0.318 120.752 121.223 -0.255 0.000 2.079 172 L HA -0.237 4.118 4.340 0.024 0.000 0.210 172 L C 2.502 179.215 176.870 -0.261 0.000 1.081 172 L CA 1.864 56.497 54.840 -0.344 0.000 0.752 172 L CB -0.395 41.468 42.059 -0.327 0.000 0.896 172 L HN 0.146 nan 8.230 nan 0.000 0.433 173 E N 0.450 120.553 120.200 -0.161 0.000 2.028 173 E HA -0.168 4.197 4.350 0.024 0.000 0.190 173 E C 1.925 178.477 176.600 -0.081 0.000 0.984 173 E CA 1.276 57.616 56.400 -0.100 0.000 0.800 173 E CB -0.079 29.585 29.700 -0.059 0.000 0.758 173 E HN 0.275 nan 8.360 nan 0.000 0.448 174 N N -0.156 118.516 118.700 -0.048 0.000 2.223 174 N HA -0.062 4.692 4.740 0.024 0.000 0.185 174 N C 1.133 176.628 175.510 -0.026 0.000 1.016 174 N CA 1.404 54.470 53.050 0.027 0.000 0.863 174 N CB -0.290 38.293 38.487 0.160 0.000 0.983 174 N HN 0.276 nan 8.380 nan 0.000 0.429 175 G N 0.724 109.344 108.800 -0.299 0.000 3.707 175 G HA2 0.025 3.999 3.960 0.024 0.000 0.286 175 G HA3 0.025 3.999 3.960 0.024 0.000 0.286 175 G C 1.167 175.881 174.900 -0.311 0.000 1.112 175 G CA -0.298 44.517 45.100 -0.476 0.000 0.861 175 G HN 0.350 nan 8.290 nan 0.000 0.534 176 K N 0.440 120.733 120.400 -0.180 0.000 2.152 176 K HA -0.143 4.191 4.320 0.024 0.000 0.206 176 K C 1.726 178.287 176.600 -0.065 0.000 1.048 176 K CA 1.432 57.646 56.287 -0.121 0.000 0.933 176 K CB -0.134 32.321 32.500 -0.076 0.000 0.721 176 K HN 0.373 nan 8.250 nan 0.000 0.447 177 E N 1.173 121.351 120.200 -0.037 0.000 2.097 177 E HA -0.221 4.143 4.350 0.024 0.000 0.196 177 E C 1.500 178.095 176.600 -0.009 0.000 1.000 177 E CA 2.272 58.668 56.400 -0.006 0.000 0.804 177 E CB 0.048 29.759 29.700 0.018 0.000 0.740 177 E HN 0.667 nan 8.360 nan 0.000 0.454 178 T N -2.136 112.401 114.554 -0.029 0.000 3.056 178 T HA 0.129 4.493 4.350 0.024 0.000 0.243 178 T C 2.034 176.695 174.700 -0.064 0.000 0.995 178 T CA -0.005 62.067 62.100 -0.046 0.000 1.091 178 T CB -0.442 68.419 68.868 -0.013 0.000 0.990 178 T HN 0.086 nan 8.240 nan 0.000 0.464 179 L N 0.826 121.983 121.223 -0.111 0.000 2.201 179 L HA 0.068 4.423 4.340 0.024 0.000 0.212 179 L C 2.217 179.108 176.870 0.035 0.000 1.105 179 L CA 1.197 55.988 54.840 -0.082 0.000 0.775 179 L CB -0.594 41.267 42.059 -0.329 0.000 0.913 179 L HN 0.339 nan 8.230 nan 0.000 0.440 180 Q N -0.143 119.661 119.800 0.005 0.000 2.189 180 Q HA 0.168 4.522 4.340 0.024 0.000 0.221 180 Q C 0.126 176.197 176.000 0.118 0.000 0.848 180 Q CA -0.109 55.746 55.803 0.088 0.000 1.007 180 Q CB 0.634 29.383 28.738 0.017 0.000 1.116 180 Q HN 0.243 nan 8.270 nan 0.000 0.481 181 R N 0.826 121.404 120.500 0.131 0.000 2.437 181 R HA 0.605 4.959 4.340 0.024 0.000 0.310 181 R C -1.374 175.073 176.300 0.245 0.000 0.955 181 R CA -0.267 55.916 56.100 0.140 0.000 0.851 181 R CB 1.234 31.583 30.300 0.081 0.000 1.161 181 R HN 0.077 nan 8.270 nan 0.000 0.446 182 A N 4.157 127.124 122.820 0.245 0.000 2.274 182 A HA 0.310 4.644 4.320 0.024 0.000 0.309 182 A C -1.004 176.763 177.584 0.305 0.000 1.226 182 A CA -0.713 51.523 52.037 0.333 0.000 0.853 182 A CB 0.740 19.891 19.000 0.251 0.000 1.146 182 A HN 0.725 nan 8.150 nan 0.000 0.518 183 D N 4.714 125.338 120.400 0.373 0.000 2.274 183 D HA 0.392 5.046 4.640 0.024 0.000 0.239 183 D C -2.403 174.031 176.300 0.223 0.000 1.104 183 D CA -1.011 53.146 54.000 0.263 0.000 0.840 183 D CB 1.639 42.587 40.800 0.247 0.000 1.100 183 D HN 0.318 nan 8.370 nan 0.000 0.477 184 P HA 0.224 nan 4.420 nan 0.000 0.276 184 P C -2.632 174.672 177.300 0.006 0.000 1.244 184 P CA -1.450 61.668 63.100 0.030 0.000 0.801 184 P CB 0.284 32.032 31.700 0.080 0.000 1.006 185 P HA 0.193 nan 4.420 nan 0.000 0.275 185 P C -0.638 176.728 177.300 0.109 0.000 1.228 185 P CA -0.089 63.061 63.100 0.083 0.000 0.786 185 P CB 0.754 32.388 31.700 -0.110 0.000 0.927 186 K N 1.424 121.929 120.400 0.176 0.000 2.211 186 K HA 0.448 4.782 4.320 0.024 0.000 0.275 186 K C 0.449 177.182 176.600 0.220 0.000 1.024 186 K CA -0.383 55.997 56.287 0.155 0.000 0.887 186 K CB 0.792 33.373 32.500 0.135 0.000 1.084 186 K HN 0.495 nan 8.250 nan 0.000 0.463 187 T N -0.021 114.651 114.554 0.197 0.000 2.907 187 T HA 0.543 4.907 4.350 0.024 0.000 0.292 187 T C -0.643 174.237 174.700 0.301 0.000 1.043 187 T CA -0.900 61.338 62.100 0.230 0.000 1.003 187 T CB 1.542 70.474 68.868 0.107 0.000 1.084 187 T HN 0.836 nan 8.240 nan 0.000 0.483 188 H N -1.148 118.021 119.070 0.164 0.000 2.950 188 H HA 0.582 5.153 4.556 0.024 0.000 0.307 188 H C -2.243 173.253 175.328 0.279 0.000 1.403 188 H CA -0.899 55.243 56.048 0.157 0.000 1.145 188 H CB 0.856 30.671 29.762 0.088 0.000 1.844 188 H HN 0.603 nan 8.280 nan 0.000 0.515 189 V N 1.879 121.957 119.914 0.272 0.000 2.540 189 V HA 0.485 4.619 4.120 0.024 0.000 0.302 189 V C 0.305 176.664 176.094 0.442 0.000 1.035 189 V CA -0.195 62.312 62.300 0.346 0.000 0.873 189 V CB 1.554 33.641 31.823 0.440 0.000 0.992 189 V HN 1.034 nan 8.190 nan 0.000 0.428 190 T N 0.244 115.002 114.554 0.341 0.000 2.940 190 T HA 0.559 4.923 4.350 0.024 0.000 0.288 190 T C -0.762 173.784 174.700 -0.257 0.000 1.033 190 T CA -0.644 61.545 62.100 0.148 0.000 1.033 190 T CB 1.928 70.906 68.868 0.184 0.000 1.079 190 T HN 0.732 nan 8.240 nan 0.000 0.496 191 H N 1.298 119.957 119.070 -0.684 0.000 2.589 191 H HA 0.302 4.872 4.556 0.024 0.000 0.335 191 H C -1.149 173.679 175.328 -0.833 0.000 1.019 191 H CA -0.563 54.943 56.048 -0.903 0.000 1.213 191 H CB 0.886 29.800 29.762 -1.413 0.000 1.472 191 H HN 0.755 nan 8.280 nan 0.000 0.508 192 H N 5.802 124.630 119.070 -0.403 0.000 2.860 192 H HA 0.229 4.799 4.556 0.024 0.000 0.312 192 H C -2.582 172.565 175.328 -0.302 0.000 0.995 192 H CA -1.893 54.015 56.048 -0.233 0.000 1.311 192 H CB 1.480 31.136 29.762 -0.177 0.000 1.478 192 H HN 0.445 nan 8.280 nan 0.000 0.508 193 P HA 0.029 nan 4.420 nan 0.000 0.262 193 P C 0.653 177.905 177.300 -0.080 0.000 1.182 193 P CA 0.369 63.407 63.100 -0.103 0.000 0.761 193 P CB 1.103 32.796 31.700 -0.011 0.000 0.795 194 I N 0.680 121.189 120.570 -0.102 0.000 2.947 194 I HA 0.020 4.204 4.170 0.024 0.000 0.263 194 I C 1.110 177.195 176.117 -0.053 0.000 1.130 194 I CA 0.813 62.067 61.300 -0.076 0.000 1.448 194 I CB 0.230 38.176 38.000 -0.089 0.000 1.222 194 I HN 0.439 nan 8.210 nan 0.000 0.453 195 S N -1.495 114.168 115.700 -0.061 0.000 2.727 195 S HA 0.243 4.728 4.470 0.024 0.000 0.278 195 S C -0.321 174.194 174.600 -0.141 0.000 1.186 195 S CA -0.719 57.440 58.200 -0.069 0.000 0.836 195 S CB 1.072 64.269 63.200 -0.006 0.000 1.186 195 S HN 0.011 nan 8.310 nan 0.000 0.499 196 D N 0.293 120.521 120.400 -0.287 0.000 2.350 196 D HA -0.001 4.653 4.640 0.024 0.000 0.216 196 D C 1.023 177.082 176.300 -0.402 0.000 0.968 196 D CA 1.104 54.882 54.000 -0.370 0.000 0.894 196 D CB -0.217 40.287 40.800 -0.494 0.000 0.909 196 D HN 0.579 nan 8.370 nan 0.000 0.520 197 H N -0.023 119.033 119.070 -0.023 0.000 2.639 197 H HA 0.316 4.886 4.556 0.024 0.000 0.267 197 H C 0.401 175.701 175.328 -0.046 0.000 0.958 197 H CA 0.409 56.441 56.048 -0.026 0.000 1.221 197 H CB 1.297 31.045 29.762 -0.023 0.000 1.446 197 H HN 0.215 nan 8.280 nan 0.000 0.512 198 E N -0.101 120.105 120.200 0.009 0.000 2.433 198 E HA 0.727 5.092 4.350 0.024 0.000 0.278 198 E C -1.235 175.274 176.600 -0.150 0.000 0.976 198 E CA -0.946 55.412 56.400 -0.070 0.000 0.793 198 E CB 3.075 32.736 29.700 -0.065 0.000 1.311 198 E HN 0.168 nan 8.360 nan 0.000 0.460 199 A N 0.582 123.244 122.820 -0.264 0.000 2.606 199 A HA 0.662 4.997 4.320 0.024 0.000 0.293 199 A C -1.052 176.250 177.584 -0.470 0.000 1.082 199 A CA -0.680 51.107 52.037 -0.416 0.000 0.685 199 A CB 1.892 20.442 19.000 -0.749 0.000 1.284 199 A HN 0.372 nan 8.150 nan 0.000 0.408 200 T N 1.835 116.135 114.554 -0.425 0.000 2.845 200 T HA 0.548 4.913 4.350 0.024 0.000 0.288 200 T C -0.318 174.107 174.700 -0.458 0.000 0.980 200 T CA -0.016 61.860 62.100 -0.374 0.000 1.071 200 T CB 0.295 69.036 68.868 -0.211 0.000 0.941 200 T HN 0.410 nan 8.240 nan 0.000 0.487 201 L N 3.579 124.499 121.223 -0.507 0.000 2.287 201 L HA 0.559 4.913 4.340 0.024 0.000 0.287 201 L C 0.361 177.155 176.870 -0.125 0.000 1.022 201 L CA -0.712 53.882 54.840 -0.410 0.000 0.814 201 L CB 1.356 43.045 42.059 -0.617 0.000 1.217 201 L HN 0.431 nan 8.230 nan 0.000 0.420 202 R N 2.973 123.525 120.500 0.087 0.000 2.393 202 R HA 0.404 4.758 4.340 0.024 0.000 0.315 202 R C -1.209 175.239 176.300 0.247 0.000 0.952 202 R CA -0.412 55.748 56.100 0.101 0.000 0.842 202 R CB 1.530 31.718 30.300 -0.187 0.000 1.163 202 R HN 0.680 nan 8.270 nan 0.000 0.450 203 c N 6.741 125.518 118.600 0.295 0.000 2.273 203 c HA 0.564 5.148 4.570 0.024 0.000 0.328 203 c C -0.977 173.135 174.090 0.037 0.000 1.275 203 c CA -0.638 55.763 56.329 0.119 0.000 1.704 203 c CB -0.565 41.812 42.510 -0.223 0.000 2.326 203 c HN 0.882 nan 8.230 nan 0.000 0.517 204 W N 4.111 125.359 121.300 -0.088 0.000 2.570 204 W HA 0.634 5.308 4.660 0.024 0.000 0.337 204 W C -0.050 176.505 176.519 0.059 0.000 1.067 204 W CA -0.446 56.900 57.345 0.001 0.000 1.229 204 W CB 1.408 30.751 29.460 -0.195 0.000 1.355 204 W HN 0.906 nan 8.180 nan 0.000 0.555 205 A N 3.998 127.068 122.820 0.417 0.000 2.357 205 A HA 0.864 5.199 4.320 0.024 0.000 0.295 205 A C -1.442 176.502 177.584 0.600 0.000 1.121 205 A CA -0.564 51.693 52.037 0.367 0.000 0.742 205 A CB 0.522 19.594 19.000 0.120 0.000 1.181 205 A HN 0.675 nan 8.150 nan 0.000 0.454 206 L N 1.149 122.676 121.223 0.506 0.000 2.333 206 L HA 0.759 5.114 4.340 0.024 0.000 0.263 206 L C 1.216 178.261 176.870 0.291 0.000 1.014 206 L CA -0.327 54.745 54.840 0.388 0.000 0.820 206 L CB 2.053 44.293 42.059 0.301 0.000 1.352 206 L HN 1.252 nan 8.230 nan 0.000 0.421 207 G N 1.257 110.116 108.800 0.097 0.000 2.225 207 G HA2 -0.300 3.675 3.960 0.024 0.000 0.267 207 G HA3 -0.300 3.675 3.960 0.024 0.000 0.267 207 G C -0.247 174.723 174.900 0.116 0.000 1.024 207 G CA 0.677 45.811 45.100 0.056 0.000 0.784 207 G HN 0.521 nan 8.290 nan 0.000 0.507 208 F N -1.581 118.434 119.950 0.110 0.000 2.403 208 F HA 0.860 5.401 4.527 0.024 0.000 0.326 208 F C -0.125 175.870 175.800 0.326 0.000 1.081 208 F CA -2.628 55.411 58.000 0.066 0.000 1.041 208 F CB 1.115 39.963 39.000 -0.253 0.000 1.234 208 F HN 0.164 nan 8.300 nan 0.000 0.503 209 Y N 2.521 123.088 120.300 0.444 0.000 2.482 209 Y HA 0.478 5.043 4.550 0.025 0.000 0.334 209 Y C -2.932 173.280 175.900 0.520 0.000 1.091 209 Y CA -2.318 56.069 58.100 0.478 0.000 1.027 209 Y CB 2.367 41.018 38.460 0.318 0.000 1.306 209 Y HN 0.516 nan 8.280 nan 0.000 0.446 210 P HA 0.231 nan 4.420 nan 0.000 0.297 210 P C -0.088 177.178 177.300 -0.057 0.000 1.303 210 P CA 0.409 63.101 63.100 -0.681 0.000 0.753 210 P CB 0.971 32.289 31.700 -0.637 0.000 1.281 211 A N -0.924 121.640 122.820 -0.427 0.000 1.933 211 A HA -0.133 4.202 4.320 0.024 0.000 0.218 211 A C 1.166 178.724 177.584 -0.043 0.000 1.175 211 A CA 1.249 52.993 52.037 -0.489 0.000 0.628 211 A CB -1.283 17.014 19.000 -1.171 0.000 0.814 211 A HN 0.611 nan 8.150 nan 0.000 0.444 212 E N -0.226 119.897 120.200 -0.129 0.000 2.529 212 E HA 0.344 4.708 4.350 0.024 0.000 0.259 212 E C -0.481 176.080 176.600 -0.064 0.000 0.966 212 E CA 0.541 56.874 56.400 -0.111 0.000 0.937 212 E CB 0.029 29.631 29.700 -0.164 0.000 0.923 212 E HN 0.422 nan 8.360 nan 0.000 0.468 213 I N 2.710 123.236 120.570 -0.074 0.000 2.842 213 I HA 0.255 4.439 4.170 0.024 0.000 0.296 213 I C -1.440 174.617 176.117 -0.100 0.000 1.538 213 I CA -0.341 60.897 61.300 -0.104 0.000 0.994 213 I CB 2.136 39.964 38.000 -0.286 0.000 1.372 213 I HN 0.471 nan 8.210 nan 0.000 0.478 214 T N 6.903 121.402 114.554 -0.092 0.000 2.792 214 T HA 0.595 4.959 4.350 0.024 0.000 0.280 214 T C -0.797 173.861 174.700 -0.069 0.000 0.990 214 T CA -0.410 61.649 62.100 -0.068 0.000 0.960 214 T CB 1.160 69.998 68.868 -0.050 0.000 0.939 214 T HN 0.279 nan 8.240 nan 0.000 0.439 215 L N 4.041 125.229 121.223 -0.059 0.000 2.376 215 L HA 0.686 5.040 4.340 0.024 0.000 0.275 215 L C 0.091 176.939 176.870 -0.036 0.000 0.987 215 L CA -0.727 54.073 54.840 -0.068 0.000 0.828 215 L CB 1.978 43.995 42.059 -0.070 0.000 1.249 215 L HN 0.789 nan 8.230 nan 0.000 0.409 216 T N -1.962 112.568 114.554 -0.040 0.000 2.903 216 T HA 0.543 4.907 4.350 0.024 0.000 0.299 216 T C -1.280 173.438 174.700 0.030 0.000 1.093 216 T CA -0.721 61.405 62.100 0.043 0.000 1.002 216 T CB 1.529 70.440 68.868 0.072 0.000 1.127 216 T HN 0.372 nan 8.240 nan 0.000 0.488 217 W N 0.965 122.360 121.300 0.158 0.000 2.551 217 W HA 0.612 5.287 4.660 0.024 0.000 0.330 217 W C 0.198 176.836 176.519 0.200 0.000 1.063 217 W CA -0.565 56.899 57.345 0.199 0.000 1.222 217 W CB 1.872 31.446 29.460 0.190 0.000 1.349 217 W HN 0.658 nan 8.180 nan 0.000 0.536 218 Q N 2.310 122.422 119.800 0.520 0.000 2.377 218 Q HA 0.521 4.876 4.340 0.024 0.000 0.271 218 Q C -0.821 175.272 176.000 0.154 0.000 1.077 218 Q CA -1.306 54.672 55.803 0.293 0.000 0.820 218 Q CB 3.010 31.899 28.738 0.251 0.000 1.347 218 Q HN 0.367 nan 8.270 nan 0.000 0.444 219 R N 1.722 122.190 120.500 -0.053 0.000 2.439 219 R HA 0.160 4.515 4.340 0.024 0.000 0.310 219 R C -1.063 175.131 176.300 -0.177 0.000 0.955 219 R CA -0.184 55.698 56.100 -0.363 0.000 0.853 219 R CB 0.675 30.644 30.300 -0.551 0.000 1.171 219 R HN 0.667 nan 8.270 nan 0.000 0.449 220 D N 3.538 123.852 120.400 -0.144 0.000 2.811 220 D HA -0.194 4.460 4.640 0.024 0.000 0.231 220 D C 0.682 176.973 176.300 -0.016 0.000 1.157 220 D CA 1.912 55.877 54.000 -0.057 0.000 0.716 220 D CB -1.081 39.683 40.800 -0.060 0.000 1.077 220 D HN 1.083 nan 8.370 nan 0.000 0.428 221 G N -0.173 108.636 108.800 0.015 0.000 2.143 221 G HA2 -0.349 3.625 3.960 0.024 0.000 0.249 221 G HA3 -0.349 3.625 3.960 0.024 0.000 0.249 221 G C -0.005 174.899 174.900 0.007 0.000 0.981 221 G CA 0.468 45.587 45.100 0.031 0.000 0.665 221 G HN 0.580 nan 8.290 nan 0.000 0.528 222 E N 0.866 121.068 120.200 0.003 0.000 2.158 222 E HA 0.350 4.714 4.350 0.024 0.000 0.271 222 E C -0.547 176.070 176.600 0.028 0.000 0.911 222 E CA -0.889 55.513 56.400 0.002 0.000 0.767 222 E CB 0.676 30.371 29.700 -0.009 0.000 1.120 222 E HN 0.208 nan 8.360 nan 0.000 0.405 223 D N 3.257 123.673 120.400 0.027 0.000 2.506 223 D HA -0.048 4.606 4.640 0.024 0.000 0.234 223 D C 0.131 176.477 176.300 0.077 0.000 1.143 223 D CA 0.605 54.639 54.000 0.058 0.000 0.871 223 D CB 0.876 41.694 40.800 0.030 0.000 1.190 223 D HN 0.427 nan 8.370 nan 0.000 0.459 224 Q N 1.382 121.259 119.800 0.127 0.000 2.182 224 Q HA 0.081 4.435 4.340 0.024 0.000 0.270 224 Q C 1.186 177.257 176.000 0.119 0.000 0.861 224 Q CA -0.118 55.763 55.803 0.129 0.000 1.098 224 Q CB 0.402 29.256 28.738 0.194 0.000 1.188 224 Q HN 0.424 nan 8.270 nan 0.000 0.464 225 T N 0.946 115.555 114.554 0.092 0.000 2.592 225 T HA -0.288 4.076 4.350 0.024 0.000 0.267 225 T C 1.704 176.441 174.700 0.061 0.000 1.060 225 T CA 2.095 64.239 62.100 0.073 0.000 1.167 225 T CB 0.042 68.938 68.868 0.046 0.000 0.863 225 T HN 0.242 nan 8.240 nan 0.000 0.431 226 Q N 1.109 120.937 119.800 0.047 0.000 2.181 226 Q HA -0.111 4.244 4.340 0.024 0.000 0.205 226 Q C 1.355 177.378 176.000 0.037 0.000 0.980 226 Q CA 1.455 57.280 55.803 0.036 0.000 0.862 226 Q CB -0.267 28.487 28.738 0.027 0.000 0.905 226 Q HN 0.507 nan 8.270 nan 0.000 0.429 227 D N -0.773 119.657 120.400 0.050 0.000 2.402 227 D HA 0.085 4.739 4.640 0.024 0.000 0.216 227 D C -0.510 175.816 176.300 0.042 0.000 1.128 227 D CA 0.150 54.173 54.000 0.039 0.000 0.833 227 D CB 0.538 41.362 40.800 0.039 0.000 0.971 227 D HN 0.076 nan 8.370 nan 0.000 0.503 228 T N 0.886 115.486 114.554 0.076 0.000 2.799 228 T HA 0.186 4.550 4.350 0.024 0.000 0.286 228 T C 0.071 174.829 174.700 0.096 0.000 0.973 228 T CA -0.497 61.672 62.100 0.114 0.000 1.035 228 T CB 2.358 71.346 68.868 0.199 0.000 0.932 228 T HN -0.013 nan 8.240 nan 0.000 0.469 229 E N 3.050 123.321 120.200 0.119 0.000 2.130 229 E HA 0.405 4.769 4.350 0.024 0.000 0.284 229 E C -1.264 175.389 176.600 0.088 0.000 1.018 229 E CA -0.717 55.746 56.400 0.106 0.000 0.817 229 E CB 0.443 30.246 29.700 0.170 0.000 1.078 229 E HN 0.276 nan 8.360 nan 0.000 0.396 230 L N 6.840 128.041 121.223 -0.036 0.000 2.342 230 L HA 0.312 4.666 4.340 0.024 0.000 0.276 230 L C -0.819 175.880 176.870 -0.286 0.000 0.997 230 L CA -0.881 53.886 54.840 -0.121 0.000 0.838 230 L CB 1.502 43.535 42.059 -0.043 0.000 1.224 230 L HN 0.490 nan 8.230 nan 0.000 0.416 231 V N 1.551 121.125 119.914 -0.568 0.000 2.785 231 V HA 0.487 4.621 4.120 0.024 0.000 0.300 231 V C 0.385 176.275 176.094 -0.341 0.000 1.062 231 V CA -0.827 61.128 62.300 -0.574 0.000 1.029 231 V CB 1.210 32.438 31.823 -0.991 0.000 1.024 231 V HN 0.883 nan 8.190 nan 0.000 0.477 232 E N 1.648 121.708 120.200 -0.233 0.000 2.413 232 E HA 0.093 4.457 4.350 0.024 0.000 0.263 232 E C -0.077 176.462 176.600 -0.102 0.000 1.015 232 E CA -0.253 56.065 56.400 -0.137 0.000 0.916 232 E CB 0.563 30.205 29.700 -0.098 0.000 0.947 232 E HN 0.898 nan 8.360 nan 0.000 0.440 233 T N 4.954 119.486 114.554 -0.037 0.000 2.908 233 T HA 0.069 4.433 4.350 0.024 0.000 0.301 233 T C 0.044 174.792 174.700 0.081 0.000 1.019 233 T CA 0.277 62.409 62.100 0.053 0.000 1.152 233 T CB 0.109 69.007 68.868 0.050 0.000 0.966 233 T HN 0.454 nan 8.240 nan 0.000 0.540 234 R N 2.984 123.575 120.500 0.150 0.000 2.725 234 R HA 0.589 4.944 4.340 0.024 0.000 0.277 234 R C -3.326 173.088 176.300 0.189 0.000 0.987 234 R CA -2.454 53.733 56.100 0.145 0.000 0.901 234 R CB 1.534 31.868 30.300 0.055 0.000 1.207 234 R HN 0.263 nan 8.270 nan 0.000 0.463 235 P HA 0.129 nan 4.420 nan 0.000 0.281 235 P C -0.111 177.088 177.300 -0.169 0.000 1.252 235 P CA -0.277 62.719 63.100 -0.174 0.000 0.778 235 P CB 1.752 33.378 31.700 -0.123 0.000 0.895 236 A N 3.054 125.714 122.820 -0.267 0.000 2.123 236 A HA 0.325 4.659 4.320 0.024 0.000 0.214 236 A C 1.649 179.157 177.584 -0.127 0.000 1.152 236 A CA 1.280 53.229 52.037 -0.147 0.000 0.728 236 A CB -1.149 17.768 19.000 -0.138 0.000 0.814 236 A HN 0.687 nan 8.150 nan 0.000 0.464 237 G N 0.013 108.709 108.800 -0.173 0.000 2.213 237 G HA2 -0.241 3.733 3.960 0.024 0.000 0.226 237 G HA3 -0.241 3.733 3.960 0.024 0.000 0.226 237 G C 0.158 174.991 174.900 -0.113 0.000 0.992 237 G CA 0.667 45.697 45.100 -0.118 0.000 0.632 237 G HN 0.865 nan 8.290 nan 0.000 0.511 238 D N -0.550 119.770 120.400 -0.133 0.000 2.593 238 D HA 0.410 5.064 4.640 0.024 0.000 0.241 238 D C 1.127 177.357 176.300 -0.117 0.000 1.257 238 D CA 0.277 54.215 54.000 -0.102 0.000 0.828 238 D CB -0.073 40.681 40.800 -0.077 0.000 1.049 238 D HN 1.101 nan 8.370 nan 0.000 0.490 239 R N -1.421 118.984 120.500 -0.158 0.000 3.428 239 R HA -0.229 4.126 4.340 0.024 0.000 0.404 239 R C -0.366 175.817 176.300 -0.195 0.000 0.489 239 R CA 1.751 57.772 56.100 -0.132 0.000 1.482 239 R CB -2.775 27.467 30.300 -0.097 0.000 1.960 239 R HN 0.330 nan 8.270 nan 0.000 0.331 240 T N -1.592 112.806 114.554 -0.259 0.000 2.862 240 T HA 0.704 5.068 4.350 0.024 0.000 0.276 240 T C 0.070 174.352 174.700 -0.697 0.000 0.974 240 T CA -0.400 61.548 62.100 -0.252 0.000 0.966 240 T CB 0.941 69.741 68.868 -0.113 0.000 1.072 240 T HN 0.202 nan 8.240 nan 0.000 0.538 241 F N -0.337 119.340 119.950 -0.454 0.000 2.598 241 F HA 0.607 5.149 4.527 0.024 0.000 0.327 241 F C 0.464 175.668 175.800 -0.993 0.000 1.057 241 F CA -1.016 56.586 58.000 -0.663 0.000 0.957 241 F CB 2.314 40.941 39.000 -0.622 0.000 1.278 241 F HN 0.564 nan 8.300 nan 0.000 0.484 242 Q N 0.966 120.626 119.800 -0.234 0.000 2.423 242 Q HA 0.628 4.982 4.340 0.024 0.000 0.278 242 Q C -1.453 174.743 176.000 0.326 0.000 1.097 242 Q CA -1.299 54.562 55.803 0.097 0.000 0.809 242 Q CB 3.729 32.574 28.738 0.179 0.000 1.391 242 Q HN 0.509 nan 8.270 nan 0.000 0.428 243 K N 1.546 122.206 120.400 0.434 0.000 2.572 243 K HA 0.438 4.773 4.320 0.024 0.000 0.263 243 K C -1.988 174.701 176.600 0.147 0.000 0.932 243 K CA -0.573 55.830 56.287 0.193 0.000 0.838 243 K CB 1.808 34.442 32.500 0.223 0.000 1.366 243 K HN 0.750 nan 8.250 nan 0.000 0.425 244 W N 1.185 122.422 121.300 -0.105 0.000 3.031 244 W HA 0.834 5.509 4.660 0.024 0.000 0.337 244 W C -1.787 174.648 176.519 -0.140 0.000 1.187 244 W CA -1.133 56.064 57.345 -0.246 0.000 1.166 244 W CB 1.381 30.429 29.460 -0.687 0.000 1.437 244 W HN 0.663 nan 8.180 nan 0.000 0.551 245 A N 1.280 124.347 122.820 0.410 0.000 2.393 245 A HA 0.888 5.222 4.320 0.024 0.000 0.306 245 A C -1.374 176.597 177.584 0.646 0.000 1.050 245 A CA -0.553 51.750 52.037 0.444 0.000 0.724 245 A CB 1.374 20.543 19.000 0.282 0.000 1.248 245 A HN 1.283 nan 8.150 nan 0.000 0.424 246 A N 1.028 124.154 122.820 0.510 0.000 2.435 246 A HA 0.869 5.204 4.320 0.024 0.000 0.304 246 A C -0.540 177.012 177.584 -0.052 0.000 1.064 246 A CA -0.173 51.992 52.037 0.213 0.000 0.727 246 A CB 1.523 20.561 19.000 0.063 0.000 1.284 246 A HN 2.225 nan 8.150 nan 0.000 0.415 247 V N -0.840 118.819 119.914 -0.425 0.000 2.925 247 V HA 0.793 4.928 4.120 0.024 0.000 0.311 247 V C -0.601 175.203 176.094 -0.482 0.000 1.104 247 V CA -0.868 61.150 62.300 -0.470 0.000 0.954 247 V CB 1.365 32.762 31.823 -0.710 0.000 1.022 247 V HN 0.699 nan 8.190 nan 0.000 0.427 248 V N 4.337 124.050 119.914 -0.335 0.000 2.385 248 V HA 0.548 4.683 4.120 0.024 0.000 0.269 248 V C 0.294 176.173 176.094 -0.360 0.000 1.043 248 V CA -0.003 62.113 62.300 -0.308 0.000 0.906 248 V CB 1.181 32.898 31.823 -0.176 0.000 0.995 248 V HN 1.064 nan 8.190 nan 0.000 0.467 249 V N 4.457 124.102 119.914 -0.449 0.000 2.628 249 V HA 0.746 4.880 4.120 0.024 0.000 0.306 249 V C -2.716 173.252 176.094 -0.211 0.000 1.045 249 V CA -2.852 59.186 62.300 -0.437 0.000 0.905 249 V CB 1.833 33.190 31.823 -0.777 0.000 0.997 249 V HN 0.631 nan 8.190 nan 0.000 0.436 250 P HA 0.238 nan 4.420 nan 0.000 0.271 250 P C -0.078 177.221 177.300 -0.002 0.000 1.218 250 P CA 0.148 63.239 63.100 -0.014 0.000 0.780 250 P CB 0.445 32.166 31.700 0.036 0.000 0.901 251 S N 1.768 117.478 115.700 0.017 0.000 2.575 251 S HA 0.270 4.754 4.470 0.024 0.000 0.295 251 S C 1.584 176.221 174.600 0.061 0.000 1.267 251 S CA 1.125 59.346 58.200 0.035 0.000 1.074 251 S CB -0.889 62.332 63.200 0.035 0.000 0.829 251 S HN 0.930 nan 8.310 nan 0.000 0.497 252 G N 3.173 112.023 108.800 0.083 0.000 2.199 252 G HA2 -0.251 3.723 3.960 0.024 0.000 0.254 252 G HA3 -0.251 3.723 3.960 0.024 0.000 0.254 252 G C 0.310 175.280 174.900 0.117 0.000 0.982 252 G CA 0.264 45.423 45.100 0.099 0.000 0.632 252 G HN 0.681 nan 8.290 nan 0.000 0.529 253 E N 0.081 120.355 120.200 0.123 0.000 2.444 253 E HA 0.246 4.610 4.350 0.024 0.000 0.191 253 E C 1.700 178.456 176.600 0.261 0.000 1.041 253 E CA 0.099 56.606 56.400 0.177 0.000 0.883 253 E CB 0.109 29.928 29.700 0.198 0.000 1.024 253 E HN 0.548 nan 8.360 nan 0.000 0.470 254 E N 0.787 121.114 120.200 0.213 0.000 2.130 254 E HA -0.223 4.141 4.350 0.024 0.000 0.196 254 E C 1.649 178.463 176.600 0.356 0.000 0.998 254 E CA 1.012 57.567 56.400 0.257 0.000 0.806 254 E CB 0.038 29.943 29.700 0.341 0.000 0.738 254 E HN 0.095 nan 8.360 nan 0.000 0.459 255 Q N -0.013 119.957 119.800 0.284 0.000 2.436 255 Q HA -0.002 4.352 4.340 0.024 0.000 0.209 255 Q C 1.501 177.626 176.000 0.208 0.000 0.965 255 Q CA 0.711 56.655 55.803 0.234 0.000 0.910 255 Q CB 0.040 28.873 28.738 0.159 0.000 0.980 255 Q HN 0.323 nan 8.270 nan 0.000 0.491 256 R N -0.812 119.817 120.500 0.214 0.000 2.307 256 R HA 0.017 4.371 4.340 0.024 0.000 0.199 256 R C -0.100 176.172 176.300 -0.046 0.000 1.000 256 R CA 0.237 56.368 56.100 0.052 0.000 1.023 256 R CB 0.231 30.498 30.300 -0.054 0.000 0.908 256 R HN 0.164 nan 8.270 nan 0.000 0.473 257 Y N -0.338 120.063 120.300 0.167 0.000 2.360 257 Y HA 0.278 4.842 4.550 0.024 0.000 0.337 257 Y C 0.465 176.604 175.900 0.397 0.000 1.039 257 Y CA -0.437 57.823 58.100 0.266 0.000 1.109 257 Y CB 2.095 40.637 38.460 0.138 0.000 1.201 257 Y HN -0.292 nan 8.280 nan 0.000 0.458 258 T N 2.412 117.303 114.554 0.560 0.000 2.952 258 T HA 0.371 4.736 4.350 0.024 0.000 0.305 258 T C -1.414 173.242 174.700 -0.073 0.000 1.064 258 T CA -0.546 61.685 62.100 0.218 0.000 1.008 258 T CB 0.549 69.445 68.868 0.046 0.000 1.078 258 T HN 0.852 nan 8.240 nan 0.000 0.459 259 c N 6.205 124.464 118.600 -0.569 0.000 2.330 259 c HA 0.678 5.263 4.570 0.024 0.000 0.344 259 c C -0.363 173.309 174.090 -0.697 0.000 1.273 259 c CA -0.363 55.422 56.329 -0.906 0.000 1.879 259 c CB -0.749 41.054 42.510 -1.178 0.000 2.376 259 c HN 0.935 nan 8.230 nan 0.000 0.534 260 H N 4.055 122.971 119.070 -0.256 0.000 2.489 260 H HA 0.586 5.156 4.556 0.024 0.000 0.343 260 H C -0.837 174.410 175.328 -0.135 0.000 1.086 260 H CA -0.332 55.634 56.048 -0.138 0.000 1.198 260 H CB 1.852 31.568 29.762 -0.077 0.000 1.490 260 H HN 0.520 nan 8.280 nan 0.000 0.504 261 V N 3.703 123.611 119.914 -0.010 0.000 2.525 261 V HA 0.233 4.367 4.120 0.024 0.000 0.299 261 V C -0.388 175.698 176.094 -0.014 0.000 1.034 261 V CA -0.796 61.478 62.300 -0.043 0.000 0.863 261 V CB 2.002 33.783 31.823 -0.069 0.000 0.999 261 V HN 0.719 nan 8.190 nan 0.000 0.423 262 Q N 2.919 122.705 119.800 -0.024 0.000 2.340 262 Q HA 0.732 5.086 4.340 0.024 0.000 0.268 262 Q C -1.221 174.783 176.000 0.007 0.000 1.031 262 Q CA -0.665 55.133 55.803 -0.010 0.000 0.804 262 Q CB 2.793 31.515 28.738 -0.027 0.000 1.286 262 Q HN 0.885 nan 8.270 nan 0.000 0.448 263 H N -0.388 118.630 119.070 -0.087 0.000 3.064 263 H HA 0.066 4.636 4.556 0.024 0.000 0.352 263 H C -0.125 175.177 175.328 -0.043 0.000 1.260 263 H CA -0.427 55.564 56.048 -0.095 0.000 1.160 263 H CB 1.410 31.090 29.762 -0.135 0.000 1.879 263 H HN 0.729 nan 8.280 nan 0.000 0.544 264 E N 1.515 121.391 120.200 -0.542 0.000 2.347 264 E HA 0.002 4.367 4.350 0.024 0.000 0.196 264 E C 1.258 177.865 176.600 0.012 0.000 1.008 264 E CA 0.963 57.227 56.400 -0.226 0.000 0.852 264 E CB 0.101 29.640 29.700 -0.268 0.000 0.783 264 E HN 0.616 nan 8.360 nan 0.000 0.505 265 G N 0.942 109.915 108.800 0.289 0.000 2.920 265 G HA2 0.112 4.086 3.960 0.024 0.000 0.208 265 G HA3 0.112 4.086 3.960 0.024 0.000 0.208 265 G C 0.351 175.359 174.900 0.180 0.000 1.159 265 G CA -0.213 45.061 45.100 0.290 0.000 0.784 265 G HN 0.103 nan 8.290 nan 0.000 0.535 266 L N 1.325 122.638 121.223 0.150 0.000 2.287 266 L HA 0.308 4.663 4.340 0.024 0.000 0.287 266 L C -0.962 175.941 176.870 0.055 0.000 1.022 266 L CA -1.895 52.999 54.840 0.090 0.000 0.814 266 L CB 2.390 44.497 42.059 0.080 0.000 1.217 266 L HN -0.072 nan 8.230 nan 0.000 0.420 267 P HA -0.082 nan 4.420 nan 0.000 0.217 267 P C -0.227 177.087 177.300 0.023 0.000 1.150 267 P CA 1.168 64.287 63.100 0.031 0.000 0.832 267 P CB 0.436 32.154 31.700 0.030 0.000 0.787 268 K N -0.072 120.344 120.400 0.026 0.000 2.371 268 K HA 0.502 4.837 4.320 0.024 0.000 0.251 268 K C -2.767 173.848 176.600 0.026 0.000 0.934 268 K CA -2.502 53.798 56.287 0.022 0.000 0.798 268 K CB 1.479 33.992 32.500 0.022 0.000 1.204 268 K HN -0.181 nan 8.250 nan 0.000 0.427 269 P HA 0.022 nan 4.420 nan 0.000 0.266 269 P C -0.744 176.579 177.300 0.037 0.000 1.195 269 P CA 0.053 63.172 63.100 0.032 0.000 0.768 269 P CB 0.470 32.192 31.700 0.037 0.000 0.838 270 L N 2.107 123.345 121.223 0.025 0.000 2.360 270 L HA 0.456 4.810 4.340 0.024 0.000 0.271 270 L C 0.506 177.361 176.870 -0.025 0.000 1.057 270 L CA -0.183 54.659 54.840 0.003 0.000 0.803 270 L CB 1.230 43.281 42.059 -0.014 0.000 1.207 270 L HN 0.290 nan 8.230 nan 0.000 0.445 271 T N 3.350 117.867 114.554 -0.062 0.000 2.841 271 T HA 0.687 5.051 4.350 0.024 0.000 0.285 271 T C -0.751 173.859 174.700 -0.149 0.000 0.991 271 T CA -0.427 61.562 62.100 -0.185 0.000 0.966 271 T CB 1.370 70.183 68.868 -0.090 0.000 0.962 271 T HN 0.109 nan 8.240 nan 0.000 0.438 272 L N 2.997 124.097 121.223 -0.205 0.000 2.371 272 L HA 0.739 5.093 4.340 0.024 0.000 0.262 272 L C 0.003 176.851 176.870 -0.036 0.000 1.006 272 L CA -0.907 53.879 54.840 -0.091 0.000 0.818 272 L CB 1.936 43.951 42.059 -0.072 0.000 1.354 272 L HN 0.511 nan 8.230 nan 0.000 0.415 273 R N -0.364 120.182 120.500 0.075 0.000 2.867 273 R HA 0.454 4.808 4.340 0.024 0.000 0.268 273 R C -1.633 174.836 176.300 0.283 0.000 1.014 273 R CA -0.791 55.433 56.100 0.206 0.000 0.946 273 R CB 1.447 31.848 30.300 0.169 0.000 1.208 273 R HN 0.561 nan 8.270 nan 0.000 0.477 274 W N 2.441 123.859 121.300 0.197 0.000 2.251 274 W HA 0.080 4.755 4.660 0.024 0.000 0.327 274 W C -0.645 175.929 176.519 0.091 0.000 1.361 274 W CA -0.028 57.411 57.345 0.157 0.000 1.234 274 W CB 0.614 30.177 29.460 0.171 0.000 1.212 274 W HN 0.472 nan 8.180 nan 0.000 0.557 275 E N 7.340 127.134 120.200 -0.676 0.000 2.149 275 E HA 0.228 4.592 4.350 0.024 0.000 0.255 275 E C -1.823 174.077 176.600 -1.166 0.000 0.888 275 E CA -1.725 54.259 56.400 -0.694 0.000 0.742 275 E CB 0.576 30.090 29.700 -0.310 0.000 1.164 275 E HN 0.225 nan 8.360 nan 0.000 0.422 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.386 63.100 -1.190 0.000 0.800 276 P CB 0.000 31.292 31.700 -0.681 0.000 0.726