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 2f7k_1_A DATA FIRST_RESID -10 DATA SEQUENCE HHHHHHEGVR TMEEECRVLS IQSHVIRGYV GNRAATFPLQ VLGFEIDAVN DATA SEQUENCE SVQFSNHTGY AHWKGQVLNS DELQELYEGL RLNNMNKYDY VLTGYTRDKS DATA SEQUENCE FLAMVVDIVQ ELKQQNPRLV YVCDPVLGDK WDGEGSMYVP EDLLPVYKEK DATA SEQUENCE VVPLADIITP NQFEAELLSG RKIHSQEEAL RVMDMLHSMG PDTVVITSSD DATA SEQUENCE LPSPQGSNYL IVLGSQRRRN PAGSVVMERI RMDIRKVDAV FVGTGDLFAA DATA SEQUENCE MLLAWTHKHP NNLKVACEKT VSTLHHVLQR TIQCAKAQAG EGVRPSPMQL DATA SEQUENCE ELRMVQSKRD IEDPEIVVQA TVL 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 -10 H HA 0.000 nan 4.556 nan 0.000 0.296 -10 H C 0.000 175.528 175.328 0.333 0.000 0.993 -10 H CA 0.000 56.268 56.048 0.367 0.000 1.023 -10 H CB 0.000 29.946 29.762 0.306 0.000 1.292 -9 H N 0.576 119.797 119.070 0.251 0.000 2.568 -9 H HA -0.053 4.503 4.556 -0.000 0.000 0.287 -9 H C 1.680 177.146 175.328 0.229 0.000 1.084 -9 H CA 1.695 57.873 56.048 0.217 0.000 1.203 -9 H CB -0.378 29.478 29.762 0.156 0.000 1.319 -9 H HN 0.742 nan 8.280 nan 0.000 0.628 -8 H N -4.574 114.596 119.070 0.166 0.000 3.643 -8 H HA 0.156 4.711 4.556 -0.000 0.000 0.256 -8 H C 1.181 176.501 175.328 -0.013 0.000 1.107 -8 H CA -0.120 55.943 56.048 0.026 0.000 1.175 -8 H CB 0.199 29.900 29.762 -0.102 0.000 1.519 -8 H HN 0.255 nan 8.280 nan 0.000 0.565 -7 H N -0.493 118.404 119.070 -0.288 0.000 2.553 -7 H HA 0.046 4.602 4.556 -0.000 0.000 0.265 -7 H C 1.028 176.365 175.328 0.015 0.000 0.964 -7 H CA 0.938 56.835 56.048 -0.251 0.000 1.156 -7 H CB 0.373 29.945 29.762 -0.316 0.000 1.411 -7 H HN 0.524 nan 8.280 nan 0.000 0.558 -6 H N -0.144 118.969 119.070 0.072 0.000 2.451 -6 H HA -0.044 4.512 4.556 -0.000 0.000 0.294 -6 H C 2.127 177.492 175.328 0.060 0.000 1.028 -6 H CA 1.242 57.317 56.048 0.045 0.000 1.349 -6 H CB -0.111 29.655 29.762 0.006 0.000 1.444 -6 H HN 0.370 nan 8.280 nan 0.000 0.538 -5 H N -0.138 118.893 119.070 -0.066 0.000 2.456 -5 H HA -0.007 4.549 4.556 -0.000 0.000 0.296 -5 H C 0.456 175.750 175.328 -0.056 0.000 1.079 -5 H CA 0.754 56.723 56.048 -0.132 0.000 1.322 -5 H CB 0.313 30.045 29.762 -0.051 0.000 1.388 -5 H HN 0.361 nan 8.280 nan 0.000 0.538 -4 E N -0.802 119.498 120.200 0.167 0.000 2.360 -4 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 -4 E C 0.428 177.089 176.600 0.102 0.000 1.022 -4 E CA 0.735 57.207 56.400 0.119 0.000 0.887 -4 E CB 0.583 30.340 29.700 0.094 0.000 0.990 -4 E HN 0.574 nan 8.360 nan 0.000 0.426 -3 G N 2.375 111.222 108.800 0.077 0.000 2.174 -3 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.140 -3 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.140 -3 G C 0.386 175.310 174.900 0.039 0.000 1.031 -3 G CA -0.010 45.127 45.100 0.062 0.000 0.728 -3 G HN 0.447 nan 8.290 nan 0.000 0.496 -2 V N -0.073 119.875 119.914 0.056 0.000 3.608 -2 V HA 0.231 4.351 4.120 -0.000 0.000 0.269 -2 V C 2.227 178.345 176.094 0.039 0.000 1.245 -2 V CA 1.845 64.178 62.300 0.055 0.000 1.138 -2 V CB 0.553 32.434 31.823 0.097 0.000 0.841 -2 V HN 0.366 nan 8.190 nan 0.000 0.451 -1 R N -0.327 120.195 120.500 0.036 0.000 2.316 -1 R HA 0.123 4.463 4.340 -0.000 0.000 0.201 -1 R C 0.806 177.119 176.300 0.020 0.000 0.888 -1 R CA 0.276 56.391 56.100 0.026 0.000 1.041 -1 R CB 0.328 30.643 30.300 0.025 0.000 1.115 -1 R HN 0.397 nan 8.270 nan 0.000 0.559 0 T N 3.928 118.496 114.554 0.023 0.000 2.928 0 T HA 0.066 4.416 4.350 -0.000 0.000 0.305 0 T C 0.420 175.129 174.700 0.014 0.000 1.035 0 T CA 0.082 62.193 62.100 0.018 0.000 1.145 0 T CB 0.678 69.560 68.868 0.023 0.000 0.963 0 T HN 0.160 nan 8.240 nan 0.000 0.545 1 M N 2.200 121.806 119.600 0.010 0.000 2.108 1 M HA 0.413 4.893 4.480 -0.000 0.000 0.347 1 M C -0.239 176.065 176.300 0.007 0.000 1.326 1 M CA -0.165 55.139 55.300 0.007 0.000 1.126 1 M CB 0.311 32.912 32.600 0.003 0.000 1.606 1 M HN 0.322 nan 8.290 nan 0.000 0.462 2 E N 4.615 124.820 120.200 0.010 0.000 2.063 2 E HA 0.192 4.542 4.350 -0.000 0.000 0.265 2 E C -0.435 176.171 176.600 0.010 0.000 0.919 2 E CA -0.124 56.284 56.400 0.013 0.000 0.756 2 E CB 0.757 30.469 29.700 0.019 0.000 1.120 2 E HN 0.834 nan 8.360 nan 0.000 0.414 3 E N 2.072 122.275 120.200 0.006 0.000 2.570 3 E HA -0.165 4.185 4.350 -0.000 0.000 0.274 3 E C -0.666 175.929 176.600 -0.010 0.000 1.073 3 E CA 0.407 56.806 56.400 -0.003 0.000 1.005 3 E CB 0.297 29.997 29.700 0.001 0.000 1.008 3 E HN 0.195 nan 8.360 nan 0.000 0.460 4 E N 0.963 121.144 120.200 -0.033 0.000 2.081 4 E HA 0.060 4.410 4.350 -0.000 0.000 0.270 4 E C -0.842 175.703 176.600 -0.092 0.000 1.180 4 E CA -0.096 56.265 56.400 -0.065 0.000 0.926 4 E CB 0.581 30.226 29.700 -0.092 0.000 1.035 4 E HN 0.513 nan 8.360 nan 0.000 0.418 5 C N 6.639 125.860 119.300 -0.132 0.000 2.865 5 C HA 0.221 4.681 4.460 -0.000 0.000 0.545 5 C C 0.548 175.309 174.990 -0.382 0.000 1.154 5 C CA -0.675 58.174 59.018 -0.282 0.000 1.375 5 C CB -1.779 25.663 27.740 -0.496 0.000 1.627 5 C HN 0.687 nan 8.230 nan 0.000 0.623 6 R N 1.170 121.535 120.500 -0.225 0.000 3.016 6 R HA 0.447 4.787 4.340 -0.000 0.000 0.285 6 R C -0.416 175.820 176.300 -0.108 0.000 1.041 6 R CA 0.167 56.143 56.100 -0.206 0.000 1.196 6 R CB 0.316 30.402 30.300 -0.358 0.000 1.160 6 R HN 0.425 nan 8.270 nan 0.000 0.530 7 V N 0.416 120.367 119.914 0.062 0.000 3.108 7 V HA 0.160 4.280 4.120 -0.000 0.000 0.287 7 V C -1.705 174.629 176.094 0.400 0.000 1.436 7 V CA -0.826 61.599 62.300 0.208 0.000 1.001 7 V CB 2.141 33.995 31.823 0.052 0.000 1.141 7 V HN 0.437 nan 8.190 nan 0.000 0.443 8 L N 3.316 124.704 121.223 0.274 0.000 2.488 8 L HA 0.584 4.924 4.340 -0.000 0.000 0.250 8 L C 0.024 176.915 176.870 0.034 0.000 1.280 8 L CA 0.180 55.074 54.840 0.089 0.000 0.929 8 L CB 1.163 42.961 42.059 -0.435 0.000 1.200 8 L HN 0.686 nan 8.230 nan 0.000 0.495 9 S N 3.912 119.664 115.700 0.086 0.000 2.455 9 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 9 S C -0.053 174.589 174.600 0.070 0.000 1.216 9 S CA -0.264 57.988 58.200 0.086 0.000 1.055 9 S CB -0.194 63.066 63.200 0.100 0.000 0.939 9 S HN 0.410 nan 8.310 nan 0.000 0.494 10 I N 5.940 126.554 120.570 0.073 0.000 2.347 10 I HA 0.407 4.577 4.170 -0.000 0.000 0.283 10 I C 0.521 176.691 176.117 0.088 0.000 1.058 10 I CA 0.131 61.486 61.300 0.091 0.000 1.202 10 I CB 0.902 38.970 38.000 0.114 0.000 1.386 10 I HN 0.678 nan 8.210 nan 0.000 0.475 11 Q N 2.334 122.168 119.800 0.057 0.000 3.232 11 Q HA 0.619 4.959 4.340 -0.000 0.000 0.348 11 Q C -0.436 175.549 176.000 -0.025 0.000 0.877 11 Q CA -0.989 54.825 55.803 0.018 0.000 0.835 11 Q CB 1.805 30.575 28.738 0.054 0.000 1.450 11 Q HN 0.582 nan 8.270 nan 0.000 0.471 12 S N -0.757 114.919 115.700 -0.041 0.000 2.651 12 S HA 0.571 5.041 4.470 -0.000 0.000 0.291 12 S C -1.037 173.561 174.600 -0.004 0.000 1.141 12 S CA -0.498 57.645 58.200 -0.095 0.000 1.027 12 S CB 1.467 64.541 63.200 -0.210 0.000 1.043 12 S HN 0.585 nan 8.310 nan 0.000 0.530 13 H N -0.565 118.427 119.070 -0.131 0.000 2.690 13 H HA 0.721 5.277 4.556 -0.000 0.000 0.368 13 H C -1.006 174.281 175.328 -0.069 0.000 1.150 13 H CA -0.459 55.543 56.048 -0.078 0.000 1.174 13 H CB 1.798 31.536 29.762 -0.042 0.000 1.684 13 H HN 0.784 nan 8.280 nan 0.000 0.538 14 V N 2.793 122.406 119.914 -0.502 0.000 2.888 14 V HA 0.329 4.449 4.120 -0.000 0.000 0.309 14 V C 0.419 176.320 176.094 -0.323 0.000 1.114 14 V CA -0.885 61.262 62.300 -0.256 0.000 0.940 14 V CB 1.724 33.457 31.823 -0.149 0.000 1.021 14 V HN 0.792 nan 8.190 nan 0.000 0.426 15 I N 1.607 122.103 120.570 -0.124 0.000 3.550 15 I HA 0.297 4.466 4.170 -0.000 0.000 0.295 15 I C 0.963 177.022 176.117 -0.096 0.000 1.291 15 I CA 0.906 62.155 61.300 -0.085 0.000 1.298 15 I CB -0.339 37.656 38.000 -0.009 0.000 1.026 15 I HN 0.741 nan 8.210 nan 0.000 0.491 16 R N -0.119 120.308 120.500 -0.121 0.000 2.712 16 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 16 R C -0.703 175.577 176.300 -0.034 0.000 1.032 16 R CA -0.118 55.940 56.100 -0.070 0.000 0.874 16 R CB 1.220 31.476 30.300 -0.074 0.000 1.256 16 R HN 0.122 nan 8.270 nan 0.000 0.468 17 G N 0.975 109.853 108.800 0.130 0.000 2.856 17 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.674 17 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.674 17 G C -1.752 173.318 174.900 0.282 0.000 1.519 17 G CA -0.242 45.042 45.100 0.308 0.000 0.940 17 G HN 0.363 nan 8.290 nan 0.000 0.564 18 Y N -0.220 120.094 120.300 0.024 0.000 2.338 18 Y HA 0.632 5.182 4.550 0.000 0.000 0.328 18 Y C 0.710 176.620 175.900 0.017 0.000 0.965 18 Y CA -0.558 57.545 58.100 0.005 0.000 1.208 18 Y CB 1.614 40.078 38.460 0.007 0.000 1.132 18 Y HN 1.348 nan 8.280 nan 0.000 0.469 19 V N -0.183 119.790 119.914 0.100 0.000 3.204 19 V HA 0.985 5.105 4.120 -0.000 0.000 0.298 19 V C 0.208 176.318 176.094 0.026 0.000 1.328 19 V CA -0.459 61.878 62.300 0.062 0.000 1.035 19 V CB 1.447 33.294 31.823 0.041 0.000 1.095 19 V HN 1.214 nan 8.190 nan 0.000 0.442 20 G N 2.523 111.345 108.800 0.038 0.000 2.611 20 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.301 20 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.301 20 G C 0.670 175.605 174.900 0.058 0.000 1.233 20 G CA 1.207 46.331 45.100 0.041 0.000 0.993 20 G HN 1.414 nan 8.290 nan 0.000 0.553 21 N N 0.354 119.093 118.700 0.065 0.000 2.453 21 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 21 N C 2.173 177.736 175.510 0.088 0.000 1.041 21 N CA 0.402 53.513 53.050 0.102 0.000 0.900 21 N CB -0.070 38.506 38.487 0.148 0.000 0.961 21 N HN 0.232 nan 8.380 nan 0.000 0.443 22 R N -0.087 120.414 120.500 0.002 0.000 2.276 22 R HA 0.162 4.502 4.340 -0.000 0.000 0.196 22 R C 1.180 177.472 176.300 -0.013 0.000 0.961 22 R CA 0.279 56.309 56.100 -0.117 0.000 1.024 22 R CB 0.163 30.250 30.300 -0.355 0.000 0.940 22 R HN 0.194 nan 8.270 nan 0.000 0.480 23 A N -0.547 122.333 122.820 0.100 0.000 2.127 23 A HA 0.342 4.662 4.320 -0.000 0.000 0.204 23 A C 1.933 179.610 177.584 0.156 0.000 1.243 23 A CA 0.641 52.795 52.037 0.195 0.000 0.887 23 A CB 0.139 19.241 19.000 0.170 0.000 0.933 23 A HN 0.187 nan 8.150 nan 0.000 0.479 24 A N -0.411 122.480 122.820 0.118 0.000 1.878 24 A HA 0.082 4.402 4.320 -0.000 0.000 0.213 24 A C 2.195 179.838 177.584 0.098 0.000 1.192 24 A CA 2.083 54.180 52.037 0.099 0.000 0.619 24 A CB -1.108 17.949 19.000 0.094 0.000 0.837 24 A HN 0.332 nan 8.150 nan 0.000 0.446 25 T N 0.014 114.640 114.554 0.120 0.000 2.502 25 T HA -0.171 4.179 4.350 -0.000 0.000 0.258 25 T C 1.541 176.343 174.700 0.171 0.000 1.146 25 T CA 1.700 63.880 62.100 0.132 0.000 1.208 25 T CB -0.671 68.279 68.868 0.136 0.000 0.864 25 T HN 0.388 nan 8.240 nan 0.000 0.402 26 F N 3.413 123.385 119.950 0.037 0.000 2.184 26 F HA -0.241 4.286 4.527 -0.000 0.000 0.292 26 F C -0.987 174.815 175.800 0.004 0.000 1.154 26 F CA 1.987 60.007 58.000 0.034 0.000 1.288 26 F CB -2.081 36.962 39.000 0.070 0.000 0.915 26 F HN 0.171 nan 8.300 nan 0.000 0.540 27 P HA -0.256 nan 4.420 nan 0.000 0.218 27 P C 2.282 179.359 177.300 -0.372 0.000 1.165 27 P CA 2.714 65.549 63.100 -0.440 0.000 0.922 27 P CB -0.238 31.318 31.700 -0.239 0.000 0.794 28 L N -1.307 119.766 121.223 -0.250 0.000 2.131 28 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 28 L C 2.639 179.422 176.870 -0.145 0.000 1.092 28 L CA 1.469 56.146 54.840 -0.271 0.000 0.759 28 L CB -0.815 41.214 42.059 -0.051 0.000 0.903 28 L HN 0.092 nan 8.230 nan 0.000 0.435 29 Q N -0.561 119.198 119.800 -0.068 0.000 2.119 29 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 29 Q C 2.358 178.320 176.000 -0.063 0.000 0.972 29 Q CA 1.775 57.580 55.803 0.003 0.000 0.847 29 Q CB -0.101 28.692 28.738 0.091 0.000 0.903 29 Q HN 0.593 nan 8.270 nan 0.000 0.433 30 V N -1.497 118.295 119.914 -0.202 0.000 2.970 30 V HA -0.040 4.080 4.120 -0.000 0.000 0.260 30 V C 1.293 177.268 176.094 -0.199 0.000 1.100 30 V CA 1.084 63.255 62.300 -0.214 0.000 1.122 30 V CB -0.321 31.255 31.823 -0.412 0.000 0.721 30 V HN 0.208 nan 8.190 nan 0.000 0.483 31 L N 1.834 122.886 121.223 -0.285 0.000 3.001 31 L HA 0.499 4.839 4.340 -0.000 0.000 0.234 31 L C 1.762 178.527 176.870 -0.174 0.000 1.321 31 L CA 0.294 54.925 54.840 -0.349 0.000 1.138 31 L CB -0.587 41.030 42.059 -0.736 0.000 1.503 31 L HN 0.553 nan 8.230 nan 0.000 0.487 32 G N 0.029 108.815 108.800 -0.023 0.000 2.219 32 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.271 32 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.271 32 G C 0.364 175.418 174.900 0.256 0.000 0.991 32 G CA 0.300 45.459 45.100 0.099 0.000 0.685 32 G HN 0.410 nan 8.290 nan 0.000 0.531 33 F N 0.220 120.112 119.950 -0.097 0.000 2.399 33 F HA 0.327 4.854 4.527 -0.000 0.000 0.342 33 F C 1.204 176.961 175.800 -0.072 0.000 1.106 33 F CA -0.604 57.331 58.000 -0.107 0.000 1.196 33 F CB 0.846 39.745 39.000 -0.169 0.000 1.163 33 F HN -0.020 nan 8.300 nan 0.000 0.547 34 E N 3.752 123.988 120.200 0.060 0.000 2.282 34 E HA 0.194 4.544 4.350 -0.000 0.000 0.247 34 E C -0.788 175.835 176.600 0.039 0.000 1.113 34 E CA -0.688 55.729 56.400 0.029 0.000 1.095 34 E CB 0.345 30.027 29.700 -0.030 0.000 1.328 34 E HN 0.332 nan 8.360 nan 0.000 0.463 35 I N 1.832 122.452 120.570 0.083 0.000 2.588 35 I HA -0.003 4.167 4.170 -0.000 0.000 0.283 35 I C 0.327 176.504 176.117 0.099 0.000 1.119 35 I CA 0.333 61.692 61.300 0.098 0.000 1.419 35 I CB 0.383 38.444 38.000 0.102 0.000 1.394 35 I HN 0.121 nan 8.210 nan 0.000 0.562 36 D N 4.639 125.118 120.400 0.132 0.000 2.362 36 D HA 0.639 5.279 4.640 -0.000 0.000 0.247 36 D C -0.670 175.692 176.300 0.104 0.000 1.050 36 D CA -0.352 53.723 54.000 0.126 0.000 0.839 36 D CB 2.025 42.946 40.800 0.201 0.000 1.283 36 D HN 0.593 nan 8.370 nan 0.000 0.477 37 A N 2.242 125.101 122.820 0.065 0.000 2.316 37 A HA 0.500 4.820 4.320 -0.000 0.000 0.324 37 A C -0.137 177.459 177.584 0.020 0.000 1.375 37 A CA -0.620 51.444 52.037 0.046 0.000 0.882 37 A CB 0.429 19.452 19.000 0.037 0.000 1.152 37 A HN 0.373 nan 8.150 nan 0.000 0.512 38 V N 2.809 122.746 119.914 0.037 0.000 2.775 38 V HA 0.138 4.258 4.120 -0.000 0.000 0.299 38 V C -0.054 176.063 176.094 0.039 0.000 1.062 38 V CA -0.315 62.007 62.300 0.038 0.000 1.063 38 V CB 1.130 32.986 31.823 0.055 0.000 0.994 38 V HN 0.831 nan 8.190 nan 0.000 0.483 39 N N 2.262 120.980 118.700 0.029 0.000 2.851 39 N HA 0.132 4.872 4.740 -0.000 0.000 0.248 39 N C 1.194 176.733 175.510 0.047 0.000 1.221 39 N CA 0.181 53.248 53.050 0.028 0.000 0.847 39 N CB 1.444 39.911 38.487 -0.032 0.000 1.150 39 N HN 0.788 nan 8.380 nan 0.000 0.507 40 S N 0.054 115.777 115.700 0.039 0.000 2.434 40 S HA -0.178 4.292 4.470 -0.000 0.000 0.243 40 S C 0.874 175.434 174.600 -0.067 0.000 1.045 40 S CA 1.300 59.481 58.200 -0.031 0.000 1.019 40 S CB -0.457 62.532 63.200 -0.352 0.000 0.811 40 S HN 0.399 nan 8.310 nan 0.000 0.485 41 V N -2.163 117.701 119.914 -0.083 0.000 3.048 41 V HA 0.732 4.852 4.120 -0.000 0.000 0.303 41 V C -1.350 174.747 176.094 0.006 0.000 1.214 41 V CA -1.016 61.234 62.300 -0.083 0.000 0.984 41 V CB 1.892 33.426 31.823 -0.482 0.000 1.054 41 V HN 0.258 nan 8.190 nan 0.000 0.430 42 Q N 2.991 122.897 119.800 0.178 0.000 2.454 42 Q HA 0.641 4.981 4.340 -0.000 0.000 0.255 42 Q C -2.021 174.236 176.000 0.428 0.000 1.034 42 Q CA -0.350 55.598 55.803 0.240 0.000 0.736 42 Q CB 1.065 29.922 28.738 0.198 0.000 1.210 42 Q HN 0.732 nan 8.270 nan 0.000 0.500 43 F N 0.081 120.066 119.950 0.058 0.000 2.509 43 F HA 0.370 4.897 4.527 0.000 0.000 0.334 43 F C 1.646 177.456 175.800 0.017 0.000 1.060 43 F CA -0.889 57.144 58.000 0.055 0.000 0.997 43 F CB 1.553 40.570 39.000 0.028 0.000 1.271 43 F HN 0.674 nan 8.300 nan 0.000 0.488 44 S N 0.292 116.116 115.700 0.206 0.000 2.395 44 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 44 S C 0.033 174.628 174.600 -0.009 0.000 1.027 44 S CA 0.986 59.224 58.200 0.065 0.000 0.965 44 S CB -0.604 62.608 63.200 0.021 0.000 0.812 44 S HN 0.792 nan 8.310 nan 0.000 0.482 45 N N -0.532 118.173 118.700 0.009 0.000 3.046 45 N HA 0.337 5.077 4.740 -0.000 0.000 0.243 45 N C -0.896 174.597 175.510 -0.028 0.000 1.452 45 N CA -0.772 52.188 53.050 -0.150 0.000 0.882 45 N CB 0.170 38.301 38.487 -0.593 0.000 1.425 45 N HN 0.373 nan 8.380 nan 0.000 0.517 46 H N -1.808 117.289 119.070 0.044 0.000 2.913 46 H HA 0.194 4.750 4.556 -0.000 0.000 0.365 46 H C 0.366 175.650 175.328 -0.074 0.000 1.155 46 H CA 0.289 56.346 56.048 0.015 0.000 1.417 46 H CB 0.078 29.879 29.762 0.064 0.000 1.386 46 H HN 0.700 nan 8.280 nan 0.000 0.614 47 T N -0.439 114.016 114.554 -0.165 0.000 3.820 47 T HA 0.279 4.629 4.350 -0.000 0.000 0.224 47 T C 1.104 175.730 174.700 -0.124 0.000 0.869 47 T CA -0.099 61.423 62.100 -0.963 0.000 0.932 47 T CB -0.936 67.099 68.868 -1.389 0.000 1.259 47 T HN 0.817 nan 8.240 nan 0.000 0.676 48 G N -0.151 108.929 108.800 0.466 0.000 3.104 48 G HA2 0.286 4.245 3.960 -0.000 0.000 0.237 48 G HA3 0.286 4.245 3.960 -0.000 0.000 0.237 48 G C -0.254 174.796 174.900 0.251 0.000 1.035 48 G CA -0.508 44.814 45.100 0.369 0.000 0.844 48 G HN 0.566 nan 8.290 nan 0.000 0.531 49 Y N 0.155 120.632 120.300 0.295 0.000 2.320 49 Y HA 0.463 5.013 4.550 -0.000 0.000 0.324 49 Y C 1.683 177.690 175.900 0.178 0.000 1.190 49 Y CA -0.247 57.965 58.100 0.187 0.000 1.215 49 Y CB 1.832 40.355 38.460 0.106 0.000 1.221 49 Y HN 0.024 nan 8.280 nan 0.000 0.486 50 A N 1.787 124.629 122.820 0.037 0.000 2.032 50 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 50 A C 0.314 177.477 177.584 -0.702 0.000 1.165 50 A CA 1.557 53.366 52.037 -0.381 0.000 0.645 50 A CB -0.650 17.992 19.000 -0.597 0.000 0.807 50 A HN 0.737 nan 8.150 nan 0.000 0.453 51 H N -3.503 115.603 119.070 0.060 0.000 2.928 51 H HA 0.510 5.066 4.556 0.000 0.000 0.371 51 H C -1.249 174.159 175.328 0.134 0.000 1.186 51 H CA -0.404 55.583 56.048 -0.102 0.000 1.134 51 H CB 1.063 30.781 29.762 -0.074 0.000 1.824 51 H HN 0.582 nan 8.280 nan 0.000 0.554 52 W N 0.461 121.809 121.300 0.079 0.000 4.294 52 W HA 0.589 5.249 4.660 0.000 0.000 0.266 52 W C -2.081 174.350 176.519 -0.148 0.000 1.296 52 W CA -0.869 56.453 57.345 -0.039 0.000 1.302 52 W CB 0.278 29.740 29.460 0.004 0.000 1.188 52 W HN 0.445 nan 8.180 nan 0.000 0.519 53 K N 2.161 122.599 120.400 0.063 0.000 2.395 53 K HA 0.904 5.224 4.320 -0.000 0.000 0.247 53 K C -0.005 176.547 176.600 -0.080 0.000 0.973 53 K CA -0.470 55.776 56.287 -0.068 0.000 0.828 53 K CB 2.502 34.967 32.500 -0.058 0.000 1.272 53 K HN 1.111 nan 8.250 nan 0.000 0.439 54 G N 0.462 109.194 108.800 -0.113 0.000 2.327 54 G HA2 0.180 4.140 3.960 -0.000 0.000 0.291 54 G HA3 0.180 4.140 3.960 -0.000 0.000 0.291 54 G C -2.189 172.750 174.900 0.065 0.000 1.290 54 G CA -0.787 44.333 45.100 0.033 0.000 0.857 54 G HN 0.316 nan 8.290 nan 0.000 0.520 55 Q N -0.243 119.680 119.800 0.206 0.000 2.356 55 Q HA 0.658 4.998 4.340 -0.000 0.000 0.270 55 Q C -0.540 175.628 176.000 0.281 0.000 1.058 55 Q CA -0.908 55.007 55.803 0.187 0.000 0.802 55 Q CB 2.219 31.031 28.738 0.124 0.000 1.303 55 Q HN 0.570 nan 8.270 nan 0.000 0.444 56 V N 2.573 122.641 119.914 0.257 0.000 2.509 56 V HA 0.233 4.353 4.120 -0.000 0.000 0.284 56 V C 0.526 176.719 176.094 0.166 0.000 1.047 56 V CA -0.736 61.707 62.300 0.237 0.000 0.952 56 V CB 1.148 33.110 31.823 0.230 0.000 0.988 56 V HN 0.690 nan 8.190 nan 0.000 0.469 57 L N 4.578 125.894 121.223 0.156 0.000 2.464 57 L HA 0.500 4.840 4.340 -0.000 0.000 0.224 57 L C 0.052 177.069 176.870 0.245 0.000 1.219 57 L CA 0.523 55.479 54.840 0.192 0.000 0.831 57 L CB 0.716 42.925 42.059 0.250 0.000 1.284 57 L HN 1.089 nan 8.230 nan 0.000 0.522 58 N N -2.619 116.227 118.700 0.243 0.000 3.127 58 N HA 0.275 5.015 4.740 -0.000 0.000 0.239 58 N C -0.025 175.525 175.510 0.068 0.000 1.407 58 N CA -0.147 53.039 53.050 0.227 0.000 0.891 58 N CB 0.373 38.946 38.487 0.143 0.000 1.447 58 N HN 0.432 nan 8.380 nan 0.000 0.507 59 S N 0.184 115.896 115.700 0.020 0.000 2.265 59 S HA -0.355 4.115 4.470 -0.000 0.000 0.368 59 S C 0.797 175.335 174.600 -0.105 0.000 1.046 59 S CA 2.125 60.268 58.200 -0.095 0.000 2.010 59 S CB -1.141 62.036 63.200 -0.038 0.000 1.582 59 S HN 0.866 nan 8.310 nan 0.000 0.486 60 D N 1.360 121.732 120.400 -0.047 0.000 2.144 60 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 60 D C 1.791 178.075 176.300 -0.027 0.000 0.984 60 D CA 1.117 55.095 54.000 -0.036 0.000 0.834 60 D CB -0.633 40.158 40.800 -0.015 0.000 0.955 60 D HN 0.613 nan 8.370 nan 0.000 0.465 61 E N -0.161 120.036 120.200 -0.005 0.000 2.204 61 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 61 E C 2.008 178.607 176.600 -0.000 0.000 0.990 61 E CA 0.237 56.645 56.400 0.015 0.000 0.821 61 E CB 0.008 29.738 29.700 0.051 0.000 0.750 61 E HN 0.160 nan 8.360 nan 0.000 0.477 62 L N 0.686 121.874 121.223 -0.058 0.000 2.127 62 L HA -0.099 4.241 4.340 -0.000 0.000 0.203 62 L C 2.301 179.112 176.870 -0.098 0.000 1.080 62 L CA 1.494 56.259 54.840 -0.125 0.000 0.768 62 L CB -0.378 41.422 42.059 -0.432 0.000 0.924 62 L HN -0.077 nan 8.230 nan 0.000 0.444 63 Q N 0.540 120.279 119.800 -0.103 0.000 2.077 63 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 63 Q C 2.120 178.129 176.000 0.015 0.000 0.989 63 Q CA 2.414 58.194 55.803 -0.039 0.000 0.853 63 Q CB -0.313 28.395 28.738 -0.051 0.000 0.907 63 Q HN 0.664 nan 8.270 nan 0.000 0.418 64 E N -0.595 119.601 120.200 -0.006 0.000 2.110 64 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 64 E C 2.015 178.612 176.600 -0.006 0.000 0.988 64 E CA 1.057 57.452 56.400 -0.008 0.000 0.804 64 E CB -0.143 29.552 29.700 -0.009 0.000 0.745 64 E HN 0.366 nan 8.360 nan 0.000 0.458 65 L N -0.076 121.154 121.223 0.012 0.000 2.042 65 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 65 L C 2.489 179.377 176.870 0.031 0.000 1.076 65 L CA 1.316 56.168 54.840 0.020 0.000 0.749 65 L CB -0.493 41.585 42.059 0.031 0.000 0.893 65 L HN 0.278 nan 8.230 nan 0.000 0.432 66 Y N 0.841 121.098 120.300 -0.071 0.000 2.314 66 Y HA -0.169 4.380 4.550 -0.000 0.000 0.293 66 Y C 2.506 178.371 175.900 -0.057 0.000 1.129 66 Y CA 1.226 59.279 58.100 -0.079 0.000 1.201 66 Y CB -0.097 38.294 38.460 -0.116 0.000 0.999 66 Y HN 0.176 nan 8.280 nan 0.000 0.541 67 E N -0.587 119.502 120.200 -0.186 0.000 2.077 67 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 67 E C 2.353 178.825 176.600 -0.214 0.000 0.989 67 E CA 0.933 57.197 56.400 -0.227 0.000 0.800 67 E CB -0.443 29.199 29.700 -0.097 0.000 0.746 67 E HN 0.622 nan 8.360 nan 0.000 0.452 68 G N 1.634 110.350 108.800 -0.140 0.000 2.453 68 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 68 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 68 G C 1.572 176.396 174.900 -0.127 0.000 1.201 68 G CA 0.424 45.462 45.100 -0.102 0.000 0.784 68 G HN 0.132 nan 8.290 nan 0.000 0.545 69 L N 0.656 121.795 121.223 -0.139 0.000 2.369 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 69 L C 2.853 179.618 176.870 -0.175 0.000 1.119 69 L CA 1.607 56.378 54.840 -0.115 0.000 0.780 69 L CB -0.168 41.850 42.059 -0.068 0.000 0.906 69 L HN 0.324 nan 8.230 nan 0.000 0.442 70 R N 0.214 120.539 120.500 -0.292 0.000 2.146 70 R HA 0.007 4.347 4.340 -0.000 0.000 0.206 70 R C 1.940 178.155 176.300 -0.142 0.000 1.049 70 R CA 0.883 56.828 56.100 -0.257 0.000 1.029 70 R CB -0.717 29.342 30.300 -0.402 0.000 0.949 70 R HN 0.189 nan 8.270 nan 0.000 0.471 71 L N 2.133 123.281 121.223 -0.126 0.000 2.187 71 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 71 L C 1.533 178.368 176.870 -0.058 0.000 1.100 71 L CA 1.621 56.413 54.840 -0.080 0.000 0.765 71 L CB -0.743 41.274 42.059 -0.069 0.000 0.904 71 L HN 0.500 nan 8.230 nan 0.000 0.437 72 N N -0.410 118.256 118.700 -0.057 0.000 2.276 72 N HA -0.100 4.640 4.740 -0.000 0.000 0.212 72 N C -0.290 175.200 175.510 -0.034 0.000 1.127 72 N CA -0.013 53.014 53.050 -0.038 0.000 0.834 72 N CB -0.233 38.236 38.487 -0.030 0.000 1.014 72 N HN 0.306 nan 8.380 nan 0.000 0.491 73 N N 1.009 119.682 118.700 -0.044 0.000 2.699 73 N HA -0.176 4.564 4.740 -0.000 0.000 0.256 73 N C -0.774 174.726 175.510 -0.016 0.000 0.993 73 N CA 0.704 53.735 53.050 -0.033 0.000 0.759 73 N CB -0.707 37.765 38.487 -0.024 0.000 0.906 73 N HN 0.552 nan 8.380 nan 0.000 0.541 74 M N 1.050 120.644 119.600 -0.011 0.000 2.126 74 M HA 0.116 4.596 4.480 -0.000 0.000 0.217 74 M C 0.777 177.130 176.300 0.089 0.000 0.873 74 M CA -0.210 55.103 55.300 0.020 0.000 0.707 74 M CB 0.534 33.138 32.600 0.007 0.000 1.515 74 M HN 0.188 nan 8.290 nan 0.000 0.369 75 N N 0.298 119.072 118.700 0.123 0.000 2.181 75 N HA 0.064 4.804 4.740 -0.000 0.000 0.207 75 N C -0.300 175.422 175.510 0.354 0.000 1.182 75 N CA -0.359 52.840 53.050 0.248 0.000 0.893 75 N CB 0.663 39.245 38.487 0.158 0.000 1.032 75 N HN 0.356 nan 8.380 nan 0.000 0.513 76 K N 1.129 121.650 120.400 0.202 0.000 2.419 76 K HA 0.079 4.399 4.320 -0.000 0.000 0.282 76 K C -0.975 175.708 176.600 0.138 0.000 1.056 76 K CA 0.389 56.761 56.287 0.142 0.000 1.035 76 K CB 0.391 32.915 32.500 0.039 0.000 0.921 76 K HN 0.103 nan 8.250 nan 0.000 0.472 77 Y N 0.421 120.723 120.300 0.004 0.000 2.914 77 Y HA 0.178 4.728 4.550 -0.000 0.000 0.315 77 Y C 0.753 176.645 175.900 -0.012 0.000 1.345 77 Y CA -0.692 57.408 58.100 0.001 0.000 1.121 77 Y CB 1.434 39.897 38.460 0.004 0.000 1.363 77 Y HN 0.507 nan 8.280 nan 0.000 0.566 78 D N -2.031 118.489 120.400 0.200 0.000 2.409 78 D HA 0.117 4.757 4.640 -0.000 0.000 0.301 78 D C -1.005 175.265 176.300 -0.051 0.000 1.095 78 D CA 0.743 54.791 54.000 0.080 0.000 0.929 78 D CB 0.934 41.835 40.800 0.169 0.000 1.623 78 D HN 0.223 nan 8.370 nan 0.000 0.506 79 Y N -0.157 120.156 120.300 0.021 0.000 2.665 79 Y HA 0.609 5.159 4.550 -0.000 0.000 0.336 79 Y C -0.430 175.498 175.900 0.048 0.000 1.085 79 Y CA -1.141 56.972 58.100 0.021 0.000 1.096 79 Y CB 2.068 40.508 38.460 -0.034 0.000 1.301 79 Y HN -0.419 nan 8.280 nan 0.000 0.493 80 V N 2.463 122.516 119.914 0.231 0.000 2.610 80 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 80 V C -1.609 174.649 176.094 0.272 0.000 1.067 80 V CA -0.568 61.788 62.300 0.093 0.000 0.894 80 V CB 1.954 33.651 31.823 -0.209 0.000 1.015 80 V HN 0.504 nan 8.190 nan 0.000 0.432 81 L N 6.025 127.374 121.223 0.210 0.000 2.294 81 L HA 0.868 5.208 4.340 -0.000 0.000 0.283 81 L C 0.333 177.335 176.870 0.219 0.000 1.015 81 L CA 0.491 55.473 54.840 0.238 0.000 0.831 81 L CB 1.640 43.801 42.059 0.171 0.000 1.217 81 L HN 0.905 nan 8.230 nan 0.000 0.420 82 T N 1.241 115.972 114.554 0.295 0.000 2.940 82 T HA 1.006 5.356 4.350 -0.000 0.000 0.288 82 T C 0.000 174.815 174.700 0.192 0.000 1.045 82 T CA -0.138 62.112 62.100 0.249 0.000 1.018 82 T CB 1.938 71.020 68.868 0.357 0.000 1.151 82 T HN 0.760 nan 8.240 nan 0.000 0.529 83 G N -0.437 108.459 108.800 0.161 0.000 2.791 83 G HA2 0.355 4.315 3.960 -0.000 0.000 0.158 83 G HA3 0.355 4.315 3.960 -0.000 0.000 0.158 83 G C -1.482 173.510 174.900 0.154 0.000 1.193 83 G CA -0.814 44.376 45.100 0.151 0.000 1.032 83 G HN 0.809 nan 8.290 nan 0.000 0.557 84 Y N 2.714 123.036 120.300 0.036 0.000 2.828 84 Y HA 0.464 5.014 4.550 -0.000 0.000 0.359 84 Y C -0.106 175.779 175.900 -0.025 0.000 1.258 84 Y CA 0.328 58.441 58.100 0.021 0.000 1.652 84 Y CB -0.292 38.165 38.460 -0.005 0.000 1.232 84 Y HN 0.225 nan 8.280 nan 0.000 0.513 85 T N 7.531 121.803 114.554 -0.469 0.000 2.829 85 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 85 T C -0.020 174.329 174.700 -0.584 0.000 0.999 85 T CA -0.965 60.820 62.100 -0.525 0.000 0.983 85 T CB 1.025 69.757 68.868 -0.227 0.000 0.968 85 T HN 0.655 nan 8.240 nan 0.000 0.446 86 R N 1.034 121.211 120.500 -0.538 0.000 2.776 86 R HA 0.544 4.884 4.340 -0.000 0.000 0.391 86 R C -1.075 175.162 176.300 -0.104 0.000 1.116 86 R CA -0.577 55.354 56.100 -0.282 0.000 1.056 86 R CB -0.001 30.166 30.300 -0.222 0.000 1.369 86 R HN 0.490 nan 8.270 nan 0.000 0.590 87 D N 0.464 120.817 120.400 -0.079 0.000 2.470 87 D HA 0.089 4.728 4.640 -0.000 0.000 0.233 87 D C 0.350 176.682 176.300 0.054 0.000 1.372 87 D CA -0.622 53.391 54.000 0.021 0.000 0.994 87 D CB 1.521 42.365 40.800 0.074 0.000 1.377 87 D HN 0.158 nan 8.370 nan 0.000 0.586 88 K N 1.815 122.229 120.400 0.023 0.000 2.044 88 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 88 K C 1.501 178.106 176.600 0.009 0.000 1.049 88 K CA 1.505 57.788 56.287 -0.006 0.000 0.927 88 K CB -0.047 32.448 32.500 -0.009 0.000 0.713 88 K HN 0.341 nan 8.250 nan 0.000 0.443 89 S N -0.026 115.692 115.700 0.031 0.000 2.387 89 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 89 S C 1.516 176.127 174.600 0.020 0.000 1.035 89 S CA 1.495 59.706 58.200 0.018 0.000 1.014 89 S CB -0.377 62.842 63.200 0.032 0.000 0.836 89 S HN 0.470 nan 8.310 nan 0.000 0.466 90 F N 1.055 120.968 119.950 -0.060 0.000 2.098 90 F HA -0.012 4.514 4.527 -0.000 0.000 0.294 90 F C 1.935 177.677 175.800 -0.097 0.000 1.107 90 F CA 1.036 58.994 58.000 -0.069 0.000 1.234 90 F CB -0.394 38.568 39.000 -0.063 0.000 1.002 90 F HN 0.172 nan 8.300 nan 0.000 0.472 91 L N 1.207 122.575 121.223 0.243 0.000 2.013 91 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 91 L C 2.462 179.287 176.870 -0.075 0.000 1.073 91 L CA 2.147 57.032 54.840 0.074 0.000 0.753 91 L CB -1.362 40.632 42.059 -0.108 0.000 0.890 91 L HN 0.206 nan 8.230 nan 0.000 0.432 92 A N -1.525 121.239 122.820 -0.092 0.000 2.131 92 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 92 A C 2.206 179.698 177.584 -0.154 0.000 1.158 92 A CA 1.955 53.925 52.037 -0.113 0.000 0.665 92 A CB -0.642 18.306 19.000 -0.086 0.000 0.795 92 A HN 0.540 nan 8.150 nan 0.000 0.460 93 M N -0.429 119.042 119.600 -0.214 0.000 2.287 93 M HA 0.015 4.495 4.480 -0.000 0.000 0.266 93 M C 1.858 177.959 176.300 -0.331 0.000 1.079 93 M CA 1.310 56.427 55.300 -0.304 0.000 1.146 93 M CB -0.605 31.715 32.600 -0.467 0.000 1.374 93 M HN 0.130 nan 8.290 nan 0.000 0.435 94 V N -0.758 118.980 119.914 -0.293 0.000 2.233 94 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 94 V C 2.360 178.284 176.094 -0.284 0.000 1.050 94 V CA 1.997 64.146 62.300 -0.252 0.000 1.010 94 V CB -1.406 30.364 31.823 -0.089 0.000 0.637 94 V HN 0.332 nan 8.190 nan 0.000 0.444 95 V N 0.471 120.263 119.914 -0.203 0.000 2.332 95 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 95 V C 2.279 178.257 176.094 -0.193 0.000 1.055 95 V CA 2.360 64.556 62.300 -0.174 0.000 1.038 95 V CB -0.918 30.846 31.823 -0.097 0.000 0.651 95 V HN 0.515 nan 8.190 nan 0.000 0.450 96 D N 0.037 120.323 120.400 -0.190 0.000 2.149 96 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 96 D C 1.995 178.144 176.300 -0.252 0.000 0.990 96 D CA 1.299 55.192 54.000 -0.178 0.000 0.839 96 D CB -0.235 40.473 40.800 -0.154 0.000 0.948 96 D HN 0.435 nan 8.370 nan 0.000 0.460 97 I N -0.025 120.324 120.570 -0.367 0.000 2.286 97 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 97 I C 2.056 177.853 176.117 -0.533 0.000 1.104 97 I CA 0.540 61.474 61.300 -0.609 0.000 1.397 97 I CB -0.076 37.499 38.000 -0.707 0.000 1.072 97 I HN -0.108 nan 8.210 nan 0.000 0.417 98 V N 0.478 120.137 119.914 -0.425 0.000 3.078 98 V HA -0.207 3.913 4.120 -0.000 0.000 0.265 98 V C 2.346 178.293 176.094 -0.245 0.000 1.122 98 V CA 1.222 63.293 62.300 -0.382 0.000 1.141 98 V CB -0.708 30.819 31.823 -0.494 0.000 0.735 98 V HN 0.437 nan 8.190 nan 0.000 0.498 99 Q N 0.379 120.054 119.800 -0.209 0.000 1.916 99 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 99 Q C 2.368 178.311 176.000 -0.095 0.000 0.983 99 Q CA 1.650 57.378 55.803 -0.125 0.000 0.846 99 Q CB -0.450 28.227 28.738 -0.102 0.000 0.909 99 Q HN 0.638 nan 8.270 nan 0.000 0.427 100 E N 0.417 120.566 120.200 -0.084 0.000 2.219 100 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 100 E C 2.116 178.713 176.600 -0.005 0.000 0.998 100 E CA 0.570 56.963 56.400 -0.012 0.000 0.818 100 E CB -0.071 29.674 29.700 0.074 0.000 0.741 100 E HN 0.290 nan 8.360 nan 0.000 0.477 101 L N -0.026 121.156 121.223 -0.068 0.000 2.141 101 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 101 L C 2.466 179.317 176.870 -0.033 0.000 1.094 101 L CA 1.142 55.952 54.840 -0.050 0.000 0.763 101 L CB -0.106 41.859 42.059 -0.156 0.000 0.908 101 L HN 0.048 nan 8.230 nan 0.000 0.437 102 K N -1.134 119.235 120.400 -0.051 0.000 2.168 102 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 102 K C 2.000 178.589 176.600 -0.018 0.000 1.049 102 K CA 0.106 56.372 56.287 -0.035 0.000 0.974 102 K CB 0.012 32.488 32.500 -0.041 0.000 0.792 102 K HN 0.076 nan 8.250 nan 0.000 0.463 103 Q N 1.216 121.006 119.800 -0.017 0.000 2.368 103 Q HA -0.182 4.158 4.340 -0.000 0.000 0.210 103 Q C 1.772 177.772 176.000 0.000 0.000 0.982 103 Q CA 1.473 57.271 55.803 -0.008 0.000 0.884 103 Q CB 0.245 28.978 28.738 -0.007 0.000 0.933 103 Q HN 0.309 nan 8.270 nan 0.000 0.460 104 Q N 0.019 119.823 119.800 0.006 0.000 2.061 104 Q HA -0.010 4.330 4.340 -0.000 0.000 0.195 104 Q C 0.480 176.487 176.000 0.012 0.000 0.967 104 Q CA 0.600 56.413 55.803 0.017 0.000 0.829 104 Q CB 0.131 28.892 28.738 0.038 0.000 0.900 104 Q HN 0.193 nan 8.270 nan 0.000 0.450 105 N N 0.572 119.277 118.700 0.007 0.000 2.424 105 N HA 0.152 4.892 4.740 -0.000 0.000 0.271 105 N C -2.200 173.303 175.510 -0.013 0.000 0.985 105 N CA -1.860 51.189 53.050 -0.000 0.000 0.921 105 N CB 1.640 40.128 38.487 0.002 0.000 1.149 105 N HN -0.185 nan 8.380 nan 0.000 0.492 106 P HA -0.001 nan 4.420 nan 0.000 0.221 106 P C -0.221 177.068 177.300 -0.017 0.000 1.145 106 P CA 1.130 64.224 63.100 -0.010 0.000 0.795 106 P CB 0.353 32.051 31.700 -0.004 0.000 0.775 107 R N -1.636 118.847 120.500 -0.030 0.000 2.711 107 R HA 0.221 4.561 4.340 -0.000 0.000 0.350 107 R C -0.028 176.204 176.300 -0.114 0.000 1.146 107 R CA -0.480 55.591 56.100 -0.048 0.000 1.190 107 R CB -0.010 30.277 30.300 -0.022 0.000 1.312 107 R HN 0.078 nan 8.270 nan 0.000 0.635 108 L N 0.092 121.244 121.223 -0.119 0.000 2.348 108 L HA 0.208 4.548 4.340 -0.000 0.000 0.200 108 L C -0.120 176.558 176.870 -0.320 0.000 1.154 108 L CA 0.573 55.294 54.840 -0.198 0.000 0.856 108 L CB 0.729 42.722 42.059 -0.109 0.000 1.297 108 L HN -0.015 nan 8.230 nan 0.000 0.550 109 V N 1.336 121.011 119.914 -0.399 0.000 3.244 109 V HA 0.099 4.219 4.120 -0.000 0.000 0.253 109 V C -0.901 175.165 176.094 -0.048 0.000 0.852 109 V CA -0.593 61.494 62.300 -0.354 0.000 1.035 109 V CB -0.048 31.293 31.823 -0.804 0.000 0.955 109 V HN 0.655 nan 8.190 nan 0.000 0.509 110 Y N 3.218 123.468 120.300 -0.083 0.000 2.442 110 Y HA 0.484 5.034 4.550 -0.000 0.000 0.330 110 Y C -0.211 175.717 175.900 0.046 0.000 1.129 110 Y CA -0.274 57.823 58.100 -0.005 0.000 1.365 110 Y CB 1.276 39.725 38.460 -0.018 0.000 1.233 110 Y HN 0.376 nan 8.280 nan 0.000 0.529 111 V N 7.780 127.855 119.914 0.269 0.000 2.305 111 V HA 0.130 4.250 4.120 -0.000 0.000 0.275 111 V C -0.474 175.581 176.094 -0.065 0.000 1.020 111 V CA -0.787 61.550 62.300 0.062 0.000 0.811 111 V CB 0.737 32.675 31.823 0.192 0.000 1.031 111 V HN 0.896 nan 8.190 nan 0.000 0.439 112 C N 3.908 122.987 119.300 -0.369 0.000 2.355 112 C HA 0.642 5.102 4.460 -0.000 0.000 0.332 112 C C 0.057 174.995 174.990 -0.088 0.000 1.255 112 C CA -0.340 58.500 59.018 -0.295 0.000 1.792 112 C CB 0.864 28.222 27.740 -0.638 0.000 2.300 112 C HN 0.926 nan 8.230 nan 0.000 0.515 113 D N 5.489 125.899 120.400 0.018 0.000 2.485 113 D HA 0.361 5.001 4.640 -0.000 0.000 0.229 113 D C -2.166 174.122 176.300 -0.020 0.000 1.101 113 D CA -1.660 52.350 54.000 0.017 0.000 0.906 113 D CB 0.802 41.646 40.800 0.073 0.000 1.019 113 D HN 0.336 nan 8.370 nan 0.000 0.516 114 P HA -0.071 nan 4.420 nan 0.000 0.234 114 P C -0.421 176.665 177.300 -0.357 0.000 1.457 114 P CA 0.165 63.020 63.100 -0.407 0.000 0.891 114 P CB -0.147 31.310 31.700 -0.405 0.000 1.734 115 V N 1.595 121.428 119.914 -0.134 0.000 2.479 115 V HA -0.126 3.994 4.120 -0.000 0.000 0.284 115 V C 1.605 177.679 176.094 -0.033 0.000 0.981 115 V CA 1.312 63.619 62.300 0.011 0.000 1.139 115 V CB -0.589 31.375 31.823 0.234 0.000 0.947 115 V HN 0.328 nan 8.190 nan 0.000 0.468 116 L N 3.907 125.064 121.223 -0.110 0.000 2.746 116 L HA 0.664 5.004 4.340 -0.000 0.000 0.230 116 L C 1.033 177.773 176.870 -0.216 0.000 1.034 116 L CA 0.741 55.480 54.840 -0.167 0.000 0.922 116 L CB 0.192 42.043 42.059 -0.348 0.000 1.496 116 L HN 0.733 nan 8.230 nan 0.000 0.498 117 G N -1.725 106.934 108.800 -0.236 0.000 2.489 117 G HA2 0.419 4.379 3.960 -0.000 0.000 0.305 117 G HA3 0.419 4.379 3.960 -0.000 0.000 0.305 117 G C -2.171 172.770 174.900 0.068 0.000 1.311 117 G CA -0.119 44.733 45.100 -0.413 0.000 0.813 117 G HN -0.161 nan 8.290 nan 0.000 0.480 118 D N -1.021 119.455 120.400 0.127 0.000 3.561 118 D HA 0.547 5.187 4.640 -0.000 0.000 0.302 118 D C -1.065 175.283 176.300 0.080 0.000 1.417 118 D CA -0.273 53.886 54.000 0.265 0.000 0.994 118 D CB 1.659 42.693 40.800 0.390 0.000 1.358 118 D HN 0.301 nan 8.370 nan 0.000 0.626 119 K N 0.459 120.925 120.400 0.110 0.000 2.513 119 K HA 0.178 4.498 4.320 -0.000 0.000 0.251 119 K C -0.008 176.717 176.600 0.209 0.000 0.939 119 K CA -0.757 55.560 56.287 0.049 0.000 0.793 119 K CB 2.590 35.063 32.500 -0.046 0.000 1.241 119 K HN 0.381 nan 8.250 nan 0.000 0.431 120 W N 3.124 124.411 121.300 -0.021 0.000 2.257 120 W HA -0.074 4.586 4.660 0.000 0.000 0.308 120 W C 0.701 177.206 176.519 -0.022 0.000 1.066 120 W CA 1.212 58.555 57.345 -0.004 0.000 1.195 120 W CB 0.260 29.721 29.460 0.001 0.000 1.215 120 W HN 0.642 nan 8.180 nan 0.000 0.460 121 D N -2.086 118.427 120.400 0.189 0.000 2.473 121 D HA 0.145 4.785 4.640 -0.000 0.000 0.230 121 D C 1.281 177.602 176.300 0.035 0.000 1.097 121 D CA 0.784 54.802 54.000 0.031 0.000 0.861 121 D CB 1.420 42.235 40.800 0.025 0.000 1.114 121 D HN 0.267 nan 8.370 nan 0.000 0.500 122 G N -0.136 108.700 108.800 0.061 0.000 2.553 122 G HA2 0.054 4.014 3.960 -0.000 0.000 0.190 122 G HA3 0.054 4.014 3.960 -0.000 0.000 0.190 122 G C 0.671 175.562 174.900 -0.015 0.000 1.217 122 G CA -0.135 44.974 45.100 0.016 0.000 0.654 122 G HN -0.071 nan 8.290 nan 0.000 0.727 123 E N 0.452 120.642 120.200 -0.016 0.000 2.376 123 E HA 0.462 4.812 4.350 -0.000 0.000 0.254 123 E C 0.191 176.695 176.600 -0.160 0.000 1.213 123 E CA -0.020 56.332 56.400 -0.080 0.000 0.945 123 E CB 1.329 30.993 29.700 -0.059 0.000 1.057 123 E HN 0.215 nan 8.360 nan 0.000 0.479 124 G N -0.436 108.167 108.800 -0.327 0.000 2.613 124 G HA2 0.486 4.446 3.960 -0.000 0.000 0.303 124 G HA3 0.486 4.446 3.960 -0.000 0.000 0.303 124 G C -0.741 173.908 174.900 -0.418 0.000 1.312 124 G CA -0.122 44.586 45.100 -0.654 0.000 1.036 124 G HN 0.394 nan 8.290 nan 0.000 0.513 125 S N -1.774 113.713 115.700 -0.355 0.000 2.744 125 S HA 0.324 4.794 4.470 -0.000 0.000 0.284 125 S C -1.129 173.503 174.600 0.053 0.000 0.979 125 S CA -0.547 57.674 58.200 0.035 0.000 0.870 125 S CB 0.521 63.705 63.200 -0.027 0.000 1.094 125 S HN 1.015 nan 8.310 nan 0.000 0.458 126 M N 3.582 123.158 119.600 -0.041 0.000 2.363 126 M HA 0.561 5.041 4.480 -0.000 0.000 0.343 126 M C -1.277 174.883 176.300 -0.233 0.000 1.165 126 M CA -0.356 54.790 55.300 -0.256 0.000 1.046 126 M CB 1.048 33.589 32.600 -0.098 0.000 1.648 126 M HN 0.819 nan 8.290 nan 0.000 0.452 127 Y N 3.180 123.550 120.300 0.117 0.000 2.681 127 Y HA 0.484 5.034 4.550 -0.000 0.000 0.267 127 Y C -0.359 175.653 175.900 0.188 0.000 1.166 127 Y CA -0.581 57.590 58.100 0.118 0.000 1.209 127 Y CB -0.064 38.441 38.460 0.074 0.000 1.161 127 Y HN 0.333 nan 8.280 nan 0.000 0.534 128 V N 1.749 121.805 119.914 0.236 0.000 2.735 128 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 128 V C -2.299 173.876 176.094 0.137 0.000 1.061 128 V CA -2.586 59.849 62.300 0.224 0.000 0.913 128 V CB 2.763 34.703 31.823 0.196 0.000 1.005 128 V HN -0.049 nan 8.190 nan 0.000 0.428 129 P HA 0.094 nan 4.420 nan 0.000 0.269 129 P C 0.771 178.113 177.300 0.070 0.000 1.215 129 P CA -0.120 63.033 63.100 0.088 0.000 0.780 129 P CB 0.513 32.261 31.700 0.080 0.000 0.898 130 E N 2.533 122.766 120.200 0.055 0.000 2.086 130 E HA -0.379 3.971 4.350 -0.000 0.000 0.205 130 E C 1.008 177.634 176.600 0.044 0.000 1.027 130 E CA 2.010 58.436 56.400 0.043 0.000 0.830 130 E CB -1.411 28.310 29.700 0.035 0.000 0.751 130 E HN 0.426 nan 8.360 nan 0.000 0.456 131 D N 0.730 121.154 120.400 0.041 0.000 2.347 131 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 131 D C 2.146 178.467 176.300 0.036 0.000 1.020 131 D CA 2.314 56.334 54.000 0.033 0.000 0.875 131 D CB -0.161 40.658 40.800 0.031 0.000 0.928 131 D HN 0.223 nan 8.370 nan 0.000 0.454 132 L N 0.220 121.479 121.223 0.060 0.000 2.131 132 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 132 L C 2.338 179.317 176.870 0.181 0.000 1.092 132 L CA 0.536 55.434 54.840 0.096 0.000 0.759 132 L CB -0.521 41.649 42.059 0.184 0.000 0.903 132 L HN 0.124 nan 8.230 nan 0.000 0.435 133 L N 0.345 121.650 121.223 0.137 0.000 2.083 133 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 133 L C -0.394 176.535 176.870 0.098 0.000 1.083 133 L CA 2.015 56.928 54.840 0.121 0.000 0.752 133 L CB -1.668 40.405 42.059 0.023 0.000 0.899 133 L HN 0.141 nan 8.230 nan 0.000 0.433 134 P HA -0.099 nan 4.420 nan 0.000 0.217 134 P C 2.079 179.400 177.300 0.034 0.000 1.150 134 P CA 1.147 64.269 63.100 0.035 0.000 0.832 134 P CB 0.091 31.802 31.700 0.019 0.000 0.787 135 V N -1.745 118.180 119.914 0.018 0.000 2.358 135 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 135 V C 2.085 178.160 176.094 -0.032 0.000 1.047 135 V CA 1.744 64.018 62.300 -0.044 0.000 1.035 135 V CB -1.485 30.258 31.823 -0.132 0.000 0.658 135 V HN 0.069 nan 8.190 nan 0.000 0.452 136 Y N 0.539 120.833 120.300 -0.010 0.000 2.224 136 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 136 Y C 2.463 178.349 175.900 -0.023 0.000 1.146 136 Y CA 1.714 59.805 58.100 -0.015 0.000 1.182 136 Y CB -0.361 38.079 38.460 -0.033 0.000 0.983 136 Y HN 0.156 nan 8.280 nan 0.000 0.524 137 K N 0.533 121.018 120.400 0.142 0.000 1.965 137 K HA -0.198 4.122 4.320 -0.000 0.000 0.218 137 K C 1.851 178.476 176.600 0.041 0.000 1.048 137 K CA 2.131 58.455 56.287 0.062 0.000 0.960 137 K CB -0.242 32.280 32.500 0.037 0.000 0.732 137 K HN 0.314 nan 8.250 nan 0.000 0.444 138 E N 0.140 120.357 120.200 0.029 0.000 2.347 138 E HA -0.120 4.229 4.350 -0.000 0.000 0.196 138 E C 1.460 178.064 176.600 0.008 0.000 1.008 138 E CA 0.881 57.289 56.400 0.014 0.000 0.852 138 E CB 0.233 29.937 29.700 0.006 0.000 0.783 138 E HN 0.232 nan 8.360 nan 0.000 0.505 139 K N -0.124 120.279 120.400 0.006 0.000 2.401 139 K HA 0.105 4.425 4.320 -0.000 0.000 0.230 139 K C 2.067 178.679 176.600 0.019 0.000 1.183 139 K CA 0.105 56.388 56.287 -0.007 0.000 0.798 139 K CB -0.069 32.405 32.500 -0.043 0.000 1.455 139 K HN -0.155 nan 8.250 nan 0.000 0.430 140 V N 2.147 122.072 119.914 0.018 0.000 2.215 140 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 140 V C 2.354 178.511 176.094 0.104 0.000 1.047 140 V CA 1.968 64.327 62.300 0.098 0.000 0.999 140 V CB -0.502 31.378 31.823 0.095 0.000 0.635 140 V HN 0.127 nan 8.190 nan 0.000 0.450 141 V N 0.211 120.179 119.914 0.090 0.000 2.277 141 V HA -0.244 3.876 4.120 -0.000 0.000 0.253 141 V C 0.073 176.175 176.094 0.012 0.000 1.067 141 V CA 2.722 65.033 62.300 0.019 0.000 1.047 141 V CB -2.153 29.677 31.823 0.013 0.000 0.649 141 V HN 0.465 nan 8.190 nan 0.000 0.447 142 P HA -0.128 nan 4.420 nan 0.000 0.221 142 P C 1.163 178.485 177.300 0.037 0.000 1.141 142 P CA 1.473 64.588 63.100 0.025 0.000 0.794 142 P CB -0.102 31.612 31.700 0.023 0.000 0.764 143 L N -4.473 116.793 121.223 0.072 0.000 2.701 143 L HA 0.323 4.663 4.340 -0.000 0.000 0.238 143 L C 1.262 178.227 176.870 0.158 0.000 1.106 143 L CA -0.106 54.804 54.840 0.118 0.000 0.898 143 L CB -1.071 41.081 42.059 0.155 0.000 1.188 143 L HN -0.274 nan 8.230 nan 0.000 0.508 144 A N 0.302 123.139 122.820 0.028 0.000 2.387 144 A HA 0.216 4.536 4.320 -0.000 0.000 0.251 144 A C 0.399 177.940 177.584 -0.072 0.000 1.113 144 A CA 0.845 52.765 52.037 -0.194 0.000 0.794 144 A CB 0.058 18.869 19.000 -0.316 0.000 1.069 144 A HN 0.311 nan 8.150 nan 0.000 0.506 145 D N -2.292 118.055 120.400 -0.089 0.000 2.204 145 D HA 0.239 4.879 4.640 -0.000 0.000 0.337 145 D C -0.660 175.627 176.300 -0.021 0.000 1.054 145 D CA 0.168 54.152 54.000 -0.027 0.000 0.869 145 D CB 0.365 41.170 40.800 0.009 0.000 1.548 145 D HN 0.361 nan 8.370 nan 0.000 0.530 146 I N 2.878 123.427 120.570 -0.034 0.000 2.540 146 I HA 0.266 4.436 4.170 -0.000 0.000 0.280 146 I C -1.084 175.005 176.117 -0.045 0.000 1.083 146 I CA -0.925 60.376 61.300 0.002 0.000 1.080 146 I CB 1.621 39.672 38.000 0.085 0.000 1.205 146 I HN -0.123 nan 8.210 nan 0.000 0.459 147 I N 3.079 123.609 120.570 -0.067 0.000 2.707 147 I HA 0.626 4.796 4.170 -0.000 0.000 0.309 147 I C 0.525 176.628 176.117 -0.023 0.000 1.001 147 I CA -1.171 60.082 61.300 -0.078 0.000 1.129 147 I CB 1.337 39.268 38.000 -0.116 0.000 1.308 147 I HN 0.566 nan 8.210 nan 0.000 0.466 148 T N -0.169 114.374 114.554 -0.018 0.000 3.697 148 T HA 0.453 4.803 4.350 -0.000 0.000 0.260 148 T C -2.664 171.995 174.700 -0.069 0.000 0.998 148 T CA -1.202 60.895 62.100 -0.004 0.000 1.128 148 T CB -0.300 68.617 68.868 0.082 0.000 1.082 148 T HN 0.403 nan 8.240 nan 0.000 0.541 149 P HA 0.095 nan 4.420 nan 0.000 0.261 149 P C 0.150 177.399 177.300 -0.085 0.000 1.183 149 P CA 0.272 63.313 63.100 -0.098 0.000 0.761 149 P CB 0.289 31.927 31.700 -0.104 0.000 0.785 150 N N 2.038 120.693 118.700 -0.075 0.000 2.326 150 N HA -0.039 4.701 4.740 -0.000 0.000 0.239 150 N C 1.201 176.707 175.510 -0.006 0.000 1.301 150 N CA -0.255 52.765 53.050 -0.050 0.000 0.909 150 N CB 0.080 38.560 38.487 -0.011 0.000 1.156 150 N HN 0.431 nan 8.380 nan 0.000 0.462 151 Q N -0.622 119.189 119.800 0.018 0.000 2.082 151 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 151 Q C 1.314 177.387 176.000 0.120 0.000 1.002 151 Q CA 1.674 57.507 55.803 0.049 0.000 0.868 151 Q CB -0.262 28.504 28.738 0.047 0.000 0.931 151 Q HN 0.675 nan 8.270 nan 0.000 0.414 152 F N 1.753 121.676 119.950 -0.046 0.000 2.011 152 F HA -0.230 4.297 4.527 -0.000 0.000 0.296 152 F C 1.899 177.658 175.800 -0.069 0.000 1.144 152 F CA 2.368 60.338 58.000 -0.051 0.000 1.185 152 F CB -0.932 38.034 39.000 -0.057 0.000 0.961 152 F HN 0.228 nan 8.300 nan 0.000 0.485 153 E N 0.092 120.170 120.200 -0.203 0.000 2.208 153 E HA -0.297 4.052 4.350 -0.000 0.000 0.202 153 E C 2.216 178.666 176.600 -0.250 0.000 1.014 153 E CA 1.297 57.471 56.400 -0.378 0.000 0.819 153 E CB -0.467 29.073 29.700 -0.266 0.000 0.735 153 E HN 0.521 nan 8.360 nan 0.000 0.469 154 A N 1.141 123.890 122.820 -0.119 0.000 1.854 154 A HA -0.204 4.116 4.320 -0.000 0.000 0.214 154 A C 1.957 179.505 177.584 -0.060 0.000 1.192 154 A CA 1.333 53.323 52.037 -0.078 0.000 0.611 154 A CB -0.332 18.649 19.000 -0.033 0.000 0.832 154 A HN 0.141 nan 8.150 nan 0.000 0.442 155 E N -0.343 119.858 120.200 0.002 0.000 2.077 155 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 155 E C 1.886 178.479 176.600 -0.012 0.000 0.989 155 E CA 0.972 57.401 56.400 0.050 0.000 0.800 155 E CB -0.215 29.598 29.700 0.187 0.000 0.746 155 E HN 0.540 nan 8.360 nan 0.000 0.452 156 L N 0.560 121.676 121.223 -0.178 0.000 2.376 156 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 156 L C 1.978 178.707 176.870 -0.235 0.000 1.133 156 L CA 0.423 55.056 54.840 -0.345 0.000 0.816 156 L CB 0.118 41.584 42.059 -0.988 0.000 0.933 156 L HN 0.200 nan 8.230 nan 0.000 0.449 157 L N -2.064 119.044 121.223 -0.192 0.000 2.446 157 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 157 L C 2.193 179.018 176.870 -0.074 0.000 1.116 157 L CA 0.518 55.278 54.840 -0.135 0.000 0.844 157 L CB 0.277 42.255 42.059 -0.135 0.000 0.970 157 L HN 0.049 nan 8.230 nan 0.000 0.457 158 S N -1.544 114.120 115.700 -0.061 0.000 2.619 158 S HA 0.242 4.712 4.470 -0.000 0.000 0.238 158 S C 0.972 175.558 174.600 -0.022 0.000 1.068 158 S CA 0.494 58.674 58.200 -0.034 0.000 0.926 158 S CB 0.554 63.737 63.200 -0.028 0.000 0.864 158 S HN 0.412 nan 8.310 nan 0.000 0.493 159 G N 1.901 110.691 108.800 -0.017 0.000 2.368 159 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.290 159 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.290 159 G C -0.141 174.759 174.900 -0.001 0.000 1.098 159 G CA 0.436 45.538 45.100 0.002 0.000 1.073 159 G HN 0.498 nan 8.290 nan 0.000 0.511 160 R N 0.049 120.548 120.500 -0.001 0.000 3.033 160 R HA 0.262 4.602 4.340 -0.000 0.000 0.236 160 R C 0.736 177.023 176.300 -0.021 0.000 1.774 160 R CA -0.775 55.310 56.100 -0.026 0.000 1.401 160 R CB 0.216 30.494 30.300 -0.037 0.000 1.539 160 R HN 0.236 nan 8.270 nan 0.000 0.618 161 K N 2.025 122.426 120.400 0.002 0.000 2.606 161 K HA -0.067 4.253 4.320 -0.000 0.000 0.279 161 K C 0.258 176.859 176.600 0.001 0.000 0.961 161 K CA 0.545 56.853 56.287 0.035 0.000 1.002 161 K CB 0.397 32.939 32.500 0.070 0.000 0.871 161 K HN 0.360 nan 8.250 nan 0.000 0.508 162 I N 3.758 124.362 120.570 0.056 0.000 2.307 162 I HA 0.117 4.286 4.170 -0.000 0.000 0.289 162 I C 1.607 177.815 176.117 0.152 0.000 1.021 162 I CA -0.134 61.199 61.300 0.055 0.000 1.224 162 I CB 0.191 38.221 38.000 0.050 0.000 1.376 162 I HN 0.592 nan 8.210 nan 0.000 0.470 163 H N 3.602 122.679 119.070 0.011 0.000 2.663 163 H HA 0.059 4.615 4.556 -0.000 0.000 0.319 163 H C 0.988 176.319 175.328 0.005 0.000 1.063 163 H CA 0.486 56.538 56.048 0.006 0.000 1.393 163 H CB 0.347 30.113 29.762 0.006 0.000 1.550 163 H HN 0.615 nan 8.280 nan 0.000 0.689 164 S N 0.904 116.710 115.700 0.178 0.000 2.586 164 S HA -0.026 4.444 4.470 -0.000 0.000 0.274 164 S C 1.150 175.788 174.600 0.063 0.000 1.281 164 S CA -0.410 57.840 58.200 0.083 0.000 1.035 164 S CB 1.917 65.155 63.200 0.064 0.000 0.962 164 S HN 0.616 nan 8.310 nan 0.000 0.512 165 Q N 0.919 120.744 119.800 0.042 0.000 2.242 165 Q HA -0.284 4.056 4.340 -0.000 0.000 0.211 165 Q C 1.677 177.697 176.000 0.033 0.000 0.992 165 Q CA 2.160 57.983 55.803 0.034 0.000 0.889 165 Q CB -0.462 28.291 28.738 0.025 0.000 0.913 165 Q HN 0.905 nan 8.270 nan 0.000 0.422 166 E N 0.584 120.804 120.200 0.033 0.000 2.204 166 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 166 E C 1.802 178.418 176.600 0.027 0.000 0.990 166 E CA 0.958 57.375 56.400 0.028 0.000 0.821 166 E CB 0.046 29.762 29.700 0.026 0.000 0.750 166 E HN 0.610 nan 8.360 nan 0.000 0.477 167 E N -0.337 119.883 120.200 0.033 0.000 2.158 167 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 167 E C 1.910 178.514 176.600 0.008 0.000 0.982 167 E CA 0.606 57.014 56.400 0.012 0.000 0.823 167 E CB 0.028 29.732 29.700 0.005 0.000 0.766 167 E HN 0.304 nan 8.360 nan 0.000 0.468 168 A N 0.922 123.756 122.820 0.022 0.000 1.978 168 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 168 A C 2.019 179.619 177.584 0.027 0.000 1.170 168 A CA 0.963 53.013 52.037 0.023 0.000 0.636 168 A CB -0.473 18.543 19.000 0.028 0.000 0.810 168 A HN 0.224 nan 8.150 nan 0.000 0.448 169 L N -1.527 119.713 121.223 0.028 0.000 2.610 169 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 169 L C 2.384 179.272 176.870 0.029 0.000 1.149 169 L CA 0.727 55.587 54.840 0.034 0.000 0.872 169 L CB -0.177 41.898 42.059 0.028 0.000 0.992 169 L HN 0.435 nan 8.230 nan 0.000 0.447 170 R N -0.917 119.594 120.500 0.018 0.000 2.195 170 R HA -0.003 4.337 4.340 -0.000 0.000 0.197 170 R C 2.090 178.398 176.300 0.013 0.000 0.990 170 R CA 0.485 56.591 56.100 0.011 0.000 1.048 170 R CB 0.056 30.354 30.300 -0.004 0.000 0.997 170 R HN 0.115 nan 8.270 nan 0.000 0.502 171 V N 0.788 120.707 119.914 0.008 0.000 2.323 171 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 171 V C 1.956 178.064 176.094 0.023 0.000 1.041 171 V CA 1.777 64.080 62.300 0.005 0.000 1.025 171 V CB -0.183 31.637 31.823 -0.005 0.000 0.656 171 V HN 0.383 nan 8.190 nan 0.000 0.451 172 M N -0.449 119.176 119.600 0.041 0.000 2.108 172 M HA -0.261 4.219 4.480 -0.000 0.000 0.257 172 M C 2.030 178.413 176.300 0.138 0.000 1.071 172 M CA 2.558 57.903 55.300 0.076 0.000 1.093 172 M CB -0.908 31.760 32.600 0.113 0.000 1.345 172 M HN 0.445 nan 8.290 nan 0.000 0.403 173 D N -0.209 120.269 120.400 0.131 0.000 2.312 173 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 173 D C 1.736 178.097 176.300 0.102 0.000 0.964 173 D CA 0.880 54.966 54.000 0.144 0.000 0.877 173 D CB 0.164 40.999 40.800 0.058 0.000 0.924 173 D HN 0.378 nan 8.370 nan 0.000 0.515 174 M N -0.303 119.332 119.600 0.058 0.000 2.193 174 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 174 M C 2.254 178.573 176.300 0.032 0.000 1.071 174 M CA 0.714 56.034 55.300 0.034 0.000 1.140 174 M CB -0.021 32.586 32.600 0.013 0.000 1.369 174 M HN -0.042 nan 8.290 nan 0.000 0.423 175 L N -1.133 120.103 121.223 0.021 0.000 1.989 175 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 175 L C 2.718 179.572 176.870 -0.027 0.000 1.071 175 L CA 1.353 56.179 54.840 -0.023 0.000 0.749 175 L CB -1.396 40.629 42.059 -0.057 0.000 0.890 175 L HN 0.398 nan 8.230 nan 0.000 0.431 176 H N 0.034 119.104 119.070 -0.000 0.000 2.290 176 H HA -0.151 4.405 4.556 0.000 0.000 0.298 176 H C 2.624 177.955 175.328 0.005 0.000 1.087 176 H CA 1.868 57.919 56.048 0.005 0.000 1.291 176 H CB -0.034 29.733 29.762 0.008 0.000 1.369 176 H HN 0.240 nan 8.280 nan 0.000 0.492 177 S N 0.505 116.293 115.700 0.146 0.000 2.381 177 S HA -0.241 4.229 4.470 -0.000 0.000 0.230 177 S C 1.461 176.092 174.600 0.051 0.000 1.052 177 S CA 1.503 59.751 58.200 0.079 0.000 1.068 177 S CB -0.251 62.980 63.200 0.052 0.000 0.918 177 S HN 0.262 nan 8.310 nan 0.000 0.448 178 M N 0.544 120.164 119.600 0.033 0.000 3.428 178 M HA 0.440 4.920 4.480 -0.000 0.000 0.229 178 M C 0.546 176.849 176.300 0.005 0.000 1.299 178 M CA 0.404 55.714 55.300 0.017 0.000 1.405 178 M CB -0.548 32.057 32.600 0.009 0.000 1.119 178 M HN 0.300 nan 8.290 nan 0.000 0.613 179 G N 2.590 111.397 108.800 0.013 0.000 3.355 179 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.247 179 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.247 179 G C -2.406 172.484 174.900 -0.017 0.000 1.818 179 G CA -0.790 44.310 45.100 0.001 0.000 1.309 179 G HN 0.351 nan 8.290 nan 0.000 0.546 180 P HA 0.132 nan 4.420 nan 0.000 0.245 180 P C -0.009 177.195 177.300 -0.160 0.000 1.123 180 P CA 1.072 64.088 63.100 -0.139 0.000 0.853 180 P CB -0.132 31.439 31.700 -0.215 0.000 0.786 181 D N 1.181 121.590 120.400 0.014 0.000 2.324 181 D HA -0.003 4.637 4.640 -0.000 0.000 0.235 181 D C -0.109 176.328 176.300 0.228 0.000 1.095 181 D CA 0.780 54.894 54.000 0.190 0.000 0.871 181 D CB 0.146 41.024 40.800 0.130 0.000 0.906 181 D HN 0.293 nan 8.370 nan 0.000 0.522 182 T N 0.526 115.080 114.554 0.000 0.000 3.365 182 T HA 0.132 4.482 4.350 -0.000 0.000 0.290 182 T C -0.180 174.481 174.700 -0.066 0.000 0.941 182 T CA -0.475 61.657 62.100 0.053 0.000 1.522 182 T CB 1.311 70.238 68.868 0.098 0.000 0.865 182 T HN -0.233 nan 8.240 nan 0.000 0.572 183 V N 2.380 122.174 119.914 -0.199 0.000 2.649 183 V HA 0.540 4.660 4.120 -0.000 0.000 0.292 183 V C -0.018 176.088 176.094 0.020 0.000 1.055 183 V CA -0.220 61.999 62.300 -0.135 0.000 1.023 183 V CB 1.693 33.391 31.823 -0.208 0.000 0.992 183 V HN 0.598 nan 8.190 nan 0.000 0.480 184 V N 6.213 126.147 119.914 0.033 0.000 2.501 184 V HA 0.292 4.412 4.120 -0.000 0.000 0.277 184 V C -0.065 176.046 176.094 0.027 0.000 1.004 184 V CA -0.433 61.917 62.300 0.083 0.000 0.862 184 V CB 1.521 33.454 31.823 0.183 0.000 1.035 184 V HN 0.626 nan 8.190 nan 0.000 0.448 185 I N 4.060 124.635 120.570 0.008 0.000 2.532 185 I HA 0.009 4.179 4.170 -0.000 0.000 0.302 185 I C 1.956 178.028 176.117 -0.074 0.000 1.176 185 I CA 0.672 61.952 61.300 -0.032 0.000 1.975 185 I CB -0.554 37.440 38.000 -0.009 0.000 1.536 185 I HN 0.556 nan 8.210 nan 0.000 0.919 186 T N 1.961 116.411 114.554 -0.173 0.000 2.802 186 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 186 T C 0.906 175.426 174.700 -0.299 0.000 1.062 186 T CA 1.322 63.177 62.100 -0.408 0.000 1.133 186 T CB 0.044 68.301 68.868 -1.018 0.000 0.852 186 T HN 0.531 nan 8.240 nan 0.000 0.485 187 S N -0.046 115.541 115.700 -0.189 0.000 2.549 187 S HA 0.715 5.185 4.470 -0.000 0.000 0.280 187 S C -0.543 174.024 174.600 -0.054 0.000 1.109 187 S CA -0.941 57.188 58.200 -0.117 0.000 0.905 187 S CB 2.665 65.795 63.200 -0.116 0.000 1.081 187 S HN 0.514 nan 8.310 nan 0.000 0.477 188 S N 0.313 115.995 115.700 -0.030 0.000 2.669 188 S HA 0.534 5.004 4.470 -0.000 0.000 0.266 188 S C -0.790 173.808 174.600 -0.003 0.000 1.149 188 S CA -0.509 57.688 58.200 -0.005 0.000 0.842 188 S CB 1.261 64.462 63.200 0.001 0.000 1.160 188 S HN 0.620 nan 8.310 nan 0.000 0.487 189 D N -0.591 119.812 120.400 0.005 0.000 2.500 189 D HA 0.316 4.956 4.640 -0.000 0.000 0.218 189 D C -0.078 176.225 176.300 0.005 0.000 1.140 189 D CA -0.226 53.775 54.000 0.001 0.000 0.830 189 D CB -0.012 40.786 40.800 -0.003 0.000 1.055 189 D HN 0.570 nan 8.370 nan 0.000 0.512 190 L N 2.211 123.441 121.223 0.012 0.000 2.780 190 L HA 0.130 4.469 4.340 -0.000 0.000 0.275 190 L C -1.873 175.002 176.870 0.008 0.000 1.153 190 L CA -0.932 53.917 54.840 0.014 0.000 0.993 190 L CB -0.650 41.420 42.059 0.019 0.000 1.319 190 L HN -0.047 nan 8.230 nan 0.000 0.479 191 P HA -0.063 nan 4.420 nan 0.000 0.260 191 P C 0.029 177.327 177.300 -0.004 0.000 1.172 191 P CA 0.464 63.560 63.100 -0.006 0.000 0.760 191 P CB 0.621 32.313 31.700 -0.014 0.000 0.773 192 S N 5.051 120.749 115.700 -0.003 0.000 2.549 192 S HA 0.130 4.599 4.470 -0.000 0.000 0.279 192 S C -1.116 173.471 174.600 -0.022 0.000 1.321 192 S CA -1.287 56.913 58.200 -0.000 0.000 1.054 192 S CB 0.083 63.291 63.200 0.014 0.000 0.899 192 S HN 0.314 nan 8.310 nan 0.000 0.497 193 P HA -0.171 nan 4.420 nan 0.000 0.218 193 P C -0.183 177.089 177.300 -0.047 0.000 1.150 193 P CA 1.362 64.446 63.100 -0.027 0.000 0.841 193 P CB 0.110 31.798 31.700 -0.020 0.000 0.784 194 Q N -1.189 118.576 119.800 -0.059 0.000 2.199 194 Q HA 0.491 4.830 4.340 -0.000 0.000 0.232 194 Q C 0.920 176.816 176.000 -0.173 0.000 0.969 194 Q CA -0.578 55.161 55.803 -0.107 0.000 0.925 194 Q CB 0.074 28.752 28.738 -0.100 0.000 1.198 194 Q HN 0.043 nan 8.270 nan 0.000 0.494 195 G N 0.880 109.516 108.800 -0.272 0.000 2.977 195 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.953 195 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.953 195 G C -0.017 174.739 174.900 -0.239 0.000 1.435 195 G CA 0.241 45.110 45.100 -0.385 0.000 1.010 195 G HN 0.992 nan 8.290 nan 0.000 0.547 196 S N -0.802 114.776 115.700 -0.202 0.000 2.794 196 S HA 0.470 4.940 4.470 -0.000 0.000 0.244 196 S C 0.228 174.816 174.600 -0.019 0.000 1.045 196 S CA -0.145 58.005 58.200 -0.085 0.000 1.114 196 S CB 0.546 63.705 63.200 -0.069 0.000 1.085 196 S HN 0.683 nan 8.310 nan 0.000 0.488 197 N N 0.838 119.579 118.700 0.069 0.000 2.297 197 N HA 0.170 4.910 4.740 -0.000 0.000 0.244 197 N C -1.643 174.159 175.510 0.487 0.000 1.412 197 N CA -0.165 53.008 53.050 0.204 0.000 0.837 197 N CB 0.461 39.070 38.487 0.202 0.000 1.336 197 N HN 0.565 nan 8.380 nan 0.000 0.508 198 Y N 0.840 121.107 120.300 -0.054 0.000 2.331 198 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 198 Y C 0.367 176.237 175.900 -0.050 0.000 0.960 198 Y CA -1.115 56.952 58.100 -0.056 0.000 1.130 198 Y CB 1.934 40.363 38.460 -0.052 0.000 1.164 198 Y HN -0.161 nan 8.280 nan 0.000 0.458 199 L N 5.105 126.340 121.223 0.021 0.000 2.540 199 L HA 0.007 4.347 4.340 -0.000 0.000 0.276 199 L C -0.094 176.785 176.870 0.014 0.000 1.212 199 L CA 0.683 55.518 54.840 -0.008 0.000 0.893 199 L CB 0.183 42.211 42.059 -0.051 0.000 1.138 199 L HN 0.579 nan 8.230 nan 0.000 0.491 200 I N 5.131 125.708 120.570 0.012 0.000 2.336 200 I HA 0.275 4.444 4.170 -0.000 0.000 0.292 200 I C -0.042 176.076 176.117 0.003 0.000 0.991 200 I CA -0.445 60.865 61.300 0.018 0.000 1.227 200 I CB 1.873 39.885 38.000 0.020 0.000 1.366 200 I HN 0.141 nan 8.210 nan 0.000 0.466 201 V N 7.510 127.431 119.914 0.012 0.000 2.444 201 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 201 V C -0.044 176.070 176.094 0.032 0.000 1.022 201 V CA -0.709 61.599 62.300 0.013 0.000 0.850 201 V CB 1.846 33.691 31.823 0.038 0.000 0.992 201 V HN 0.391 nan 8.190 nan 0.000 0.426 202 L N 4.800 126.040 121.223 0.029 0.000 2.262 202 L HA 0.739 5.079 4.340 -0.000 0.000 0.288 202 L C 0.830 177.737 176.870 0.061 0.000 1.035 202 L CA -0.143 54.722 54.840 0.042 0.000 0.820 202 L CB 1.325 43.405 42.059 0.036 0.000 1.204 202 L HN 0.796 nan 8.230 nan 0.000 0.424 203 G N 1.107 109.952 108.800 0.075 0.000 2.434 203 G HA2 0.517 4.477 3.960 -0.000 0.000 0.330 203 G HA3 0.517 4.477 3.960 -0.000 0.000 0.330 203 G C -0.777 174.189 174.900 0.110 0.000 1.155 203 G CA -0.368 44.791 45.100 0.098 0.000 0.917 203 G HN 0.432 nan 8.290 nan 0.000 0.493 204 S N -0.159 115.634 115.700 0.155 0.000 2.461 204 S HA 0.268 4.738 4.470 -0.000 0.000 0.245 204 S C -0.941 173.835 174.600 0.294 0.000 1.039 204 S CA -0.620 57.708 58.200 0.212 0.000 1.077 204 S CB 0.919 64.306 63.200 0.311 0.000 1.171 204 S HN 0.770 nan 8.310 nan 0.000 0.433 205 Q N 3.780 123.683 119.800 0.172 0.000 2.340 205 Q HA 0.491 4.831 4.340 -0.000 0.000 0.259 205 Q C -0.592 175.469 176.000 0.101 0.000 0.964 205 Q CA -0.576 55.335 55.803 0.181 0.000 0.900 205 Q CB 0.839 29.656 28.738 0.132 0.000 1.228 205 Q HN 0.636 nan 8.270 nan 0.000 0.449 206 R N 4.147 124.720 120.500 0.122 0.000 2.358 206 R HA 0.441 4.781 4.340 -0.000 0.000 0.309 206 R C -0.986 175.335 176.300 0.035 0.000 1.026 206 R CA -0.150 55.925 56.100 -0.041 0.000 0.909 206 R CB 0.853 30.930 30.300 -0.373 0.000 1.153 206 R HN 0.723 nan 8.270 nan 0.000 0.515 207 R N 1.530 122.049 120.500 0.031 0.000 3.003 207 R HA 0.533 4.873 4.340 -0.000 0.000 0.251 207 R C -0.781 175.531 176.300 0.021 0.000 1.265 207 R CA -0.810 55.312 56.100 0.038 0.000 1.026 207 R CB 1.629 31.962 30.300 0.054 0.000 1.307 207 R HN 0.373 nan 8.270 nan 0.000 0.475 208 R N 0.206 120.719 120.500 0.022 0.000 2.828 208 R HA 0.374 4.714 4.340 -0.000 0.000 0.264 208 R C -0.450 175.860 176.300 0.016 0.000 1.022 208 R CA -0.847 55.262 56.100 0.015 0.000 1.021 208 R CB 1.066 31.374 30.300 0.012 0.000 1.163 208 R HN 0.668 nan 8.270 nan 0.000 0.494 209 N N 0.621 119.329 118.700 0.012 0.000 2.725 209 N HA 0.357 5.097 4.740 -0.000 0.000 0.312 209 N C -1.986 173.530 175.510 0.010 0.000 1.295 209 N CA -1.332 51.725 53.050 0.012 0.000 0.914 209 N CB -0.077 38.416 38.487 0.010 0.000 1.177 209 N HN 0.093 nan 8.380 nan 0.000 0.601 210 P HA -0.273 nan 4.420 nan 0.000 0.227 210 P C 0.116 177.420 177.300 0.007 0.000 0.791 210 P CA 2.845 65.949 63.100 0.007 0.000 1.075 210 P CB -0.594 31.109 31.700 0.006 0.000 0.728 211 A N -1.199 121.624 122.820 0.005 0.000 2.251 211 A HA 0.491 4.811 4.320 -0.000 0.000 0.278 211 A C 1.181 178.768 177.584 0.005 0.000 1.206 211 A CA 0.107 52.147 52.037 0.005 0.000 0.822 211 A CB -0.734 18.268 19.000 0.004 0.000 1.187 211 A HN 0.304 nan 8.150 nan 0.000 0.504 212 G N 0.368 109.171 108.800 0.005 0.000 2.819 212 G HA2 0.378 4.338 3.960 -0.000 0.000 0.272 212 G HA3 0.378 4.338 3.960 -0.000 0.000 0.272 212 G C -0.045 174.857 174.900 0.003 0.000 0.701 212 G CA 0.400 45.503 45.100 0.005 0.000 2.095 212 G HN 0.485 nan 8.290 nan 0.000 0.577 213 S N 0.487 116.189 115.700 0.003 0.000 2.733 213 S HA 0.236 4.706 4.470 -0.000 0.000 0.307 213 S C 0.368 174.967 174.600 -0.003 0.000 1.127 213 S CA -0.639 57.560 58.200 -0.000 0.000 1.097 213 S CB 1.410 64.610 63.200 0.000 0.000 1.003 213 S HN 0.738 nan 8.310 nan 0.000 0.477 214 V N 3.670 123.580 119.914 -0.008 0.000 2.278 214 V HA 0.216 4.336 4.120 -0.000 0.000 0.235 214 V C 0.656 176.736 176.094 -0.024 0.000 1.281 214 V CA -0.436 61.854 62.300 -0.017 0.000 1.351 214 V CB -0.796 31.010 31.823 -0.029 0.000 1.411 214 V HN 0.569 nan 8.190 nan 0.000 0.491 215 V N 6.775 126.681 119.914 -0.013 0.000 2.655 215 V HA 0.348 4.468 4.120 -0.000 0.000 0.300 215 V C 0.155 176.233 176.094 -0.027 0.000 1.044 215 V CA -0.065 62.227 62.300 -0.013 0.000 1.095 215 V CB 1.251 33.074 31.823 0.000 0.000 0.952 215 V HN 0.938 nan 8.190 nan 0.000 0.485 216 M N 5.259 124.838 119.600 -0.034 0.000 2.528 216 M HA 0.536 5.016 4.480 -0.000 0.000 0.321 216 M C -0.798 175.489 176.300 -0.022 0.000 1.153 216 M CA -0.615 54.653 55.300 -0.054 0.000 0.951 216 M CB 1.895 34.445 32.600 -0.084 0.000 1.705 216 M HN 0.919 nan 8.290 nan 0.000 0.451 217 E N 2.840 123.034 120.200 -0.009 0.000 2.145 217 E HA 0.427 4.777 4.350 -0.000 0.000 0.262 217 E C -1.444 175.170 176.600 0.025 0.000 0.883 217 E CA -0.455 55.956 56.400 0.017 0.000 0.748 217 E CB 1.361 31.084 29.700 0.039 0.000 1.140 217 E HN 0.546 nan 8.360 nan 0.000 0.417 218 R N 3.145 123.657 120.500 0.020 0.000 2.668 218 R HA 0.722 5.062 4.340 -0.000 0.000 0.279 218 R C -0.439 175.881 176.300 0.032 0.000 0.976 218 R CA -0.456 55.661 56.100 0.028 0.000 0.978 218 R CB 1.260 31.570 30.300 0.017 0.000 1.133 218 R HN 0.555 nan 8.270 nan 0.000 0.484 219 I N -2.680 117.914 120.570 0.039 0.000 3.021 219 I HA 0.651 4.821 4.170 -0.000 0.000 0.305 219 I C -1.374 174.765 176.117 0.037 0.000 1.434 219 I CA -1.247 60.074 61.300 0.036 0.000 0.969 219 I CB 2.528 40.553 38.000 0.041 0.000 1.328 219 I HN 0.611 nan 8.210 nan 0.000 0.486 220 R N 3.102 123.621 120.500 0.031 0.000 2.664 220 R HA 0.815 5.155 4.340 -0.000 0.000 0.260 220 R C -2.405 173.910 176.300 0.024 0.000 1.062 220 R CA -0.638 55.480 56.100 0.029 0.000 0.902 220 R CB 2.110 32.425 30.300 0.025 0.000 1.258 220 R HN 0.866 nan 8.270 nan 0.000 0.465 221 M N 2.020 121.635 119.600 0.025 0.000 2.414 221 M HA 0.322 4.802 4.480 -0.000 0.000 0.287 221 M C -1.715 174.598 176.300 0.020 0.000 1.181 221 M CA -0.911 54.399 55.300 0.017 0.000 0.933 221 M CB 2.200 34.803 32.600 0.006 0.000 1.732 221 M HN 0.422 nan 8.290 nan 0.000 0.486 222 D N 3.238 123.658 120.400 0.033 0.000 2.389 222 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 222 D C -0.475 175.805 176.300 -0.033 0.000 1.128 222 D CA 0.249 54.292 54.000 0.072 0.000 0.884 222 D CB 1.060 41.965 40.800 0.174 0.000 1.194 222 D HN 0.381 nan 8.370 nan 0.000 0.441 223 I N 2.001 122.517 120.570 -0.090 0.000 2.466 223 I HA 0.138 4.308 4.170 -0.000 0.000 0.279 223 I C 0.383 176.110 176.117 -0.650 0.000 1.033 223 I CA -0.905 60.223 61.300 -0.287 0.000 1.123 223 I CB 0.901 38.808 38.000 -0.154 0.000 1.237 223 I HN 0.161 nan 8.210 nan 0.000 0.460 224 R N 5.562 125.434 120.500 -1.047 0.000 2.583 224 R HA 0.070 4.410 4.340 -0.000 0.000 0.274 224 R C 0.004 175.970 176.300 -0.555 0.000 0.998 224 R CA 0.816 56.146 56.100 -1.283 0.000 1.081 224 R CB 0.481 30.309 30.300 -0.787 0.000 0.940 224 R HN 0.529 nan 8.270 nan 0.000 0.413 225 K N 1.844 122.041 120.400 -0.338 0.000 2.868 225 K HA 0.450 4.770 4.320 -0.000 0.000 0.304 225 K C -0.201 176.291 176.600 -0.180 0.000 1.007 225 K CA -0.244 55.927 56.287 -0.193 0.000 1.123 225 K CB 0.432 32.865 32.500 -0.111 0.000 1.408 225 K HN 0.492 nan 8.250 nan 0.000 0.522 226 V N -2.452 117.341 119.914 -0.201 0.000 3.119 226 V HA 0.309 4.429 4.120 -0.000 0.000 0.311 226 V C -0.662 175.272 176.094 -0.266 0.000 1.259 226 V CA -0.756 61.391 62.300 -0.255 0.000 1.067 226 V CB 1.728 33.286 31.823 -0.442 0.000 1.123 226 V HN 0.689 nan 8.190 nan 0.000 0.463 227 D N -0.008 120.224 120.400 -0.280 0.000 2.525 227 D HA 0.683 5.323 4.640 -0.000 0.000 0.229 227 D C -0.021 176.149 176.300 -0.216 0.000 1.202 227 D CA 0.898 54.779 54.000 -0.198 0.000 0.828 227 D CB 0.324 41.067 40.800 -0.095 0.000 1.008 227 D HN 1.125 nan 8.370 nan 0.000 0.493 228 A N -1.212 121.376 122.820 -0.388 0.000 2.540 228 A HA 0.375 4.695 4.320 -0.000 0.000 0.291 228 A C -1.052 176.408 177.584 -0.206 0.000 1.083 228 A CA -0.653 51.250 52.037 -0.222 0.000 0.650 228 A CB 0.727 19.749 19.000 0.036 0.000 1.292 228 A HN -0.105 nan 8.150 nan 0.000 0.435 229 V N 2.230 122.140 119.914 -0.007 0.000 2.180 229 V HA 0.131 4.251 4.120 -0.000 0.000 0.238 229 V C -0.115 176.112 176.094 0.221 0.000 1.337 229 V CA 0.778 63.094 62.300 0.027 0.000 1.338 229 V CB -2.125 29.686 31.823 -0.018 0.000 1.431 229 V HN 0.509 nan 8.190 nan 0.000 0.498 230 F N 2.169 122.075 119.950 -0.073 0.000 2.410 230 F HA 0.456 4.983 4.527 -0.000 0.000 0.334 230 F C 0.468 176.215 175.800 -0.088 0.000 1.134 230 F CA -0.635 57.329 58.000 -0.060 0.000 1.227 230 F CB 1.332 40.312 39.000 -0.032 0.000 1.194 230 F HN 0.087 nan 8.300 nan 0.000 0.571 231 V N 0.346 120.281 119.914 0.036 0.000 2.962 231 V HA 0.566 4.686 4.120 -0.000 0.000 0.313 231 V C 0.389 176.477 176.094 -0.009 0.000 1.099 231 V CA -0.097 62.171 62.300 -0.054 0.000 0.971 231 V CB 1.515 33.208 31.823 -0.218 0.000 1.028 231 V HN 0.980 nan 8.190 nan 0.000 0.430 232 G N 2.162 110.963 108.800 0.002 0.000 2.184 232 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 232 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 232 G C 0.962 175.914 174.900 0.088 0.000 0.975 232 G CA 1.520 46.650 45.100 0.049 0.000 0.642 232 G HN 1.177 nan 8.290 nan 0.000 0.536 233 T N -1.946 112.668 114.554 0.099 0.000 2.737 233 T HA 0.107 4.457 4.350 -0.000 0.000 0.265 233 T C 2.519 177.330 174.700 0.185 0.000 1.038 233 T CA 1.876 64.067 62.100 0.152 0.000 1.144 233 T CB -0.788 68.179 68.868 0.165 0.000 0.866 233 T HN 1.212 nan 8.240 nan 0.000 0.434 234 G N 1.479 110.356 108.800 0.127 0.000 2.432 234 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.219 234 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.219 234 G C 1.369 176.381 174.900 0.187 0.000 1.135 234 G CA 0.918 46.098 45.100 0.133 0.000 0.767 234 G HN 0.474 nan 8.290 nan 0.000 0.550 235 D N 0.137 120.623 120.400 0.144 0.000 2.149 235 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 235 D C 2.371 178.757 176.300 0.144 0.000 0.972 235 D CA 0.521 54.602 54.000 0.134 0.000 0.835 235 D CB -0.206 40.656 40.800 0.104 0.000 0.966 235 D HN 0.287 nan 8.370 nan 0.000 0.476 236 L N -0.122 121.192 121.223 0.152 0.000 2.156 236 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 236 L C 1.893 178.847 176.870 0.141 0.000 1.095 236 L CA 1.197 56.117 54.840 0.132 0.000 0.770 236 L CB -0.768 41.369 42.059 0.131 0.000 0.914 236 L HN -0.096 nan 8.230 nan 0.000 0.439 237 F N 0.233 120.227 119.950 0.073 0.000 2.098 237 F HA -0.033 4.494 4.527 -0.000 0.000 0.294 237 F C 2.321 178.167 175.800 0.078 0.000 1.107 237 F CA 1.659 59.706 58.000 0.079 0.000 1.234 237 F CB -0.345 38.696 39.000 0.068 0.000 1.002 237 F HN 0.126 nan 8.300 nan 0.000 0.472 238 A N 0.343 123.360 122.820 0.329 0.000 1.898 238 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 238 A C 2.358 179.999 177.584 0.096 0.000 1.181 238 A CA 1.461 53.633 52.037 0.225 0.000 0.620 238 A CB -1.557 17.567 19.000 0.207 0.000 0.819 238 A HN 0.489 nan 8.150 nan 0.000 0.442 239 A N -0.535 122.334 122.820 0.081 0.000 1.927 239 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 239 A C 2.237 179.783 177.584 -0.062 0.000 1.185 239 A CA 2.219 54.273 52.037 0.029 0.000 0.639 239 A CB -0.497 18.523 19.000 0.034 0.000 0.820 239 A HN 0.547 nan 8.150 nan 0.000 0.451 240 M N -1.890 117.649 119.600 -0.102 0.000 2.516 240 M HA 0.120 4.600 4.480 -0.000 0.000 0.259 240 M C 1.994 178.198 176.300 -0.160 0.000 1.146 240 M CA 0.314 55.484 55.300 -0.217 0.000 1.122 240 M CB -0.007 32.516 32.600 -0.128 0.000 1.341 240 M HN 0.452 nan 8.290 nan 0.000 0.478 241 L N 1.267 122.413 121.223 -0.128 0.000 1.990 241 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 241 L C 2.134 179.031 176.870 0.044 0.000 1.072 241 L CA 1.826 56.639 54.840 -0.046 0.000 0.755 241 L CB -0.744 41.320 42.059 0.010 0.000 0.889 241 L HN 0.309 nan 8.230 nan 0.000 0.432 242 L N -0.816 120.430 121.223 0.040 0.000 2.013 242 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 242 L C 2.452 179.336 176.870 0.023 0.000 1.073 242 L CA 1.763 56.645 54.840 0.070 0.000 0.753 242 L CB -0.642 41.447 42.059 0.050 0.000 0.890 242 L HN 0.463 nan 8.230 nan 0.000 0.432 243 A N 0.384 123.112 122.820 -0.152 0.000 1.862 243 A HA -0.317 4.003 4.320 -0.000 0.000 0.214 243 A C 1.736 179.151 177.584 -0.282 0.000 1.228 243 A CA 2.327 54.094 52.037 -0.451 0.000 0.665 243 A CB -1.733 16.615 19.000 -1.086 0.000 0.845 243 A HN 0.676 nan 8.150 nan 0.000 0.459 244 W N 0.415 121.719 121.300 0.008 0.000 2.305 244 W HA -0.203 4.457 4.660 0.000 0.000 0.308 244 W C 2.628 179.272 176.519 0.209 0.000 1.226 244 W CA 1.888 59.273 57.345 0.067 0.000 1.253 244 W CB -1.278 28.115 29.460 -0.112 0.000 1.146 244 W HN 0.560 nan 8.180 nan 0.000 0.507 245 T N -3.095 111.669 114.554 0.350 0.000 3.093 245 T HA -0.282 4.068 4.350 -0.000 0.000 0.270 245 T C 1.247 176.190 174.700 0.404 0.000 1.170 245 T CA 1.817 64.115 62.100 0.330 0.000 1.072 245 T CB -0.584 68.442 68.868 0.265 0.000 0.863 245 T HN 0.282 nan 8.240 nan 0.000 0.562 246 H N 0.735 119.985 119.070 0.300 0.000 2.557 246 H HA 0.382 4.938 4.556 0.000 0.000 0.281 246 H C 1.979 177.439 175.328 0.219 0.000 0.990 246 H CA 0.825 57.034 56.048 0.269 0.000 1.278 246 H CB 0.205 30.119 29.762 0.253 0.000 1.451 246 H HN 0.350 nan 8.280 nan 0.000 0.516 247 K N -0.201 120.328 120.400 0.215 0.000 2.379 247 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 247 K C -0.302 176.062 176.600 -0.394 0.000 1.031 247 K CA 0.587 56.798 56.287 -0.126 0.000 1.037 247 K CB 0.282 32.714 32.500 -0.114 0.000 0.824 247 K HN 0.446 nan 8.250 nan 0.000 0.516 248 H N -0.974 118.171 119.070 0.124 0.000 2.624 248 H HA 0.208 4.764 4.556 -0.000 0.000 0.233 248 H C -2.301 173.094 175.328 0.112 0.000 1.376 248 H CA -1.879 54.233 56.048 0.106 0.000 1.137 248 H CB 0.939 30.771 29.762 0.118 0.000 1.867 248 H HN 0.003 nan 8.280 nan 0.000 0.547 249 P HA -0.244 nan 4.420 nan 0.000 0.211 249 P C 0.431 177.819 177.300 0.146 0.000 0.906 249 P CA 1.785 64.983 63.100 0.164 0.000 1.017 249 P CB 0.115 31.881 31.700 0.111 0.000 0.717 250 N N -0.947 117.817 118.700 0.108 0.000 2.441 250 N HA 0.015 4.755 4.740 -0.000 0.000 0.225 250 N C 0.085 175.649 175.510 0.091 0.000 1.208 250 N CA -0.015 53.090 53.050 0.091 0.000 0.847 250 N CB -0.760 37.767 38.487 0.067 0.000 1.121 250 N HN 0.160 nan 8.380 nan 0.000 0.479 251 N N 0.901 119.671 118.700 0.118 0.000 2.679 251 N HA 0.093 4.833 4.740 -0.000 0.000 0.302 251 N C 0.547 176.125 175.510 0.114 0.000 1.941 251 N CA -0.269 52.849 53.050 0.113 0.000 0.875 251 N CB 0.270 38.843 38.487 0.143 0.000 1.278 251 N HN 0.079 nan 8.380 nan 0.000 0.490 252 L N 0.672 121.956 121.223 0.102 0.000 2.270 252 L HA -0.132 4.208 4.340 -0.000 0.000 0.217 252 L C 1.619 178.525 176.870 0.059 0.000 1.107 252 L CA 1.799 56.697 54.840 0.097 0.000 0.772 252 L CB -0.144 41.974 42.059 0.099 0.000 0.902 252 L HN 0.287 nan 8.230 nan 0.000 0.439 253 K N -1.000 119.425 120.400 0.043 0.000 2.009 253 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 253 K C 1.716 178.295 176.600 -0.035 0.000 1.049 253 K CA 1.869 58.163 56.287 0.012 0.000 0.929 253 K CB -0.423 32.084 32.500 0.013 0.000 0.714 253 K HN 0.315 nan 8.250 nan 0.000 0.440 254 V N 0.883 120.757 119.914 -0.068 0.000 3.573 254 V HA -0.046 4.074 4.120 -0.000 0.000 0.270 254 V C 1.913 177.857 176.094 -0.250 0.000 1.221 254 V CA 1.066 63.251 62.300 -0.192 0.000 1.163 254 V CB -0.410 31.247 31.823 -0.277 0.000 0.847 254 V HN 0.293 nan 8.190 nan 0.000 0.468 255 A N 0.496 123.259 122.820 -0.095 0.000 1.832 255 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 255 A C 2.171 179.744 177.584 -0.017 0.000 1.204 255 A CA 1.985 54.027 52.037 0.008 0.000 0.606 255 A CB -1.082 17.982 19.000 0.107 0.000 0.849 255 A HN 0.624 nan 8.150 nan 0.000 0.445 256 C N 0.096 119.402 119.300 0.010 0.000 2.485 256 C HA 0.083 4.543 4.460 -0.000 0.000 0.283 256 C C 2.197 177.164 174.990 -0.040 0.000 1.478 256 C CA 0.436 59.471 59.018 0.028 0.000 1.741 256 C CB -1.718 26.081 27.740 0.097 0.000 1.675 256 C HN 0.634 nan 8.230 nan 0.000 0.573 257 E N 1.439 121.570 120.200 -0.115 0.000 2.024 257 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 257 E C 2.122 178.551 176.600 -0.286 0.000 0.974 257 E CA 0.685 56.983 56.400 -0.170 0.000 0.810 257 E CB -0.000 29.592 29.700 -0.180 0.000 0.775 257 E HN 0.585 nan 8.360 nan 0.000 0.453 258 K N 0.325 120.411 120.400 -0.524 0.000 2.057 258 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 258 K C 2.257 178.517 176.600 -0.567 0.000 1.049 258 K CA 1.423 57.195 56.287 -0.858 0.000 0.931 258 K CB -0.332 30.978 32.500 -1.983 0.000 0.714 258 K HN 0.076 nan 8.250 nan 0.000 0.440 259 T N 1.761 116.095 114.554 -0.366 0.000 2.516 259 T HA -0.176 4.174 4.350 -0.000 0.000 0.261 259 T C 2.118 176.738 174.700 -0.132 0.000 1.130 259 T CA 1.996 64.028 62.100 -0.113 0.000 1.193 259 T CB -0.496 68.185 68.868 -0.312 0.000 0.864 259 T HN -0.056 nan 8.240 nan 0.000 0.410 260 V N 1.655 121.502 119.914 -0.111 0.000 2.233 260 V HA -0.253 3.867 4.120 -0.000 0.000 0.252 260 V C 2.666 178.764 176.094 0.006 0.000 1.063 260 V CA 2.374 64.691 62.300 0.028 0.000 1.032 260 V CB -1.126 30.734 31.823 0.062 0.000 0.645 260 V HN 0.487 nan 8.190 nan 0.000 0.446 261 S N -0.483 115.183 115.700 -0.056 0.000 2.465 261 S HA -0.195 4.275 4.470 -0.000 0.000 0.241 261 S C 1.900 176.490 174.600 -0.016 0.000 1.000 261 S CA 1.713 59.871 58.200 -0.070 0.000 0.964 261 S CB -0.452 62.694 63.200 -0.090 0.000 0.763 261 S HN 0.786 nan 8.310 nan 0.000 0.512 262 T N 2.123 116.707 114.554 0.050 0.000 2.896 262 T HA 0.148 4.498 4.350 -0.000 0.000 0.263 262 T C 1.718 176.491 174.700 0.122 0.000 1.050 262 T CA 0.567 62.740 62.100 0.122 0.000 1.140 262 T CB -0.240 68.710 68.868 0.136 0.000 0.877 262 T HN 0.253 nan 8.240 nan 0.000 0.457 263 L N 0.081 121.381 121.223 0.129 0.000 2.093 263 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 263 L C 2.526 179.500 176.870 0.174 0.000 1.085 263 L CA 1.281 56.222 54.840 0.169 0.000 0.755 263 L CB -0.505 41.691 42.059 0.228 0.000 0.904 263 L HN 0.484 nan 8.230 nan 0.000 0.435 264 H N -0.646 118.421 119.070 -0.004 0.000 2.472 264 H HA -0.270 4.286 4.556 -0.000 0.000 0.295 264 H C 2.267 177.580 175.328 -0.025 0.000 1.051 264 H CA 2.014 58.013 56.048 -0.082 0.000 1.138 264 H CB -0.078 29.521 29.762 -0.272 0.000 1.404 264 H HN 0.311 nan 8.280 nan 0.000 0.603 265 H N -0.353 118.564 119.070 -0.254 0.000 2.330 265 H HA -0.167 4.389 4.556 -0.000 0.000 0.290 265 H C 2.663 177.913 175.328 -0.131 0.000 1.111 265 H CA 1.717 57.580 56.048 -0.308 0.000 1.226 265 H CB -0.641 29.019 29.762 -0.170 0.000 1.355 265 H HN 0.231 nan 8.280 nan 0.000 0.485 266 V N 1.217 121.183 119.914 0.087 0.000 2.358 266 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 266 V C 2.891 179.003 176.094 0.030 0.000 1.047 266 V CA 1.407 63.734 62.300 0.045 0.000 1.035 266 V CB -0.590 31.262 31.823 0.050 0.000 0.658 266 V HN 0.232 nan 8.190 nan 0.000 0.452 267 L N -0.620 120.679 121.223 0.126 0.000 2.023 267 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 267 L C 2.665 179.708 176.870 0.289 0.000 1.073 267 L CA 1.447 56.477 54.840 0.316 0.000 0.745 267 L CB -0.836 41.585 42.059 0.604 0.000 0.900 267 L HN 0.309 nan 8.230 nan 0.000 0.435 268 Q N -0.090 119.813 119.800 0.172 0.000 2.368 268 Q HA -0.222 4.117 4.340 -0.000 0.000 0.210 268 Q C 2.187 178.226 176.000 0.065 0.000 0.982 268 Q CA 1.182 57.051 55.803 0.110 0.000 0.884 268 Q CB -0.080 28.677 28.738 0.031 0.000 0.933 268 Q HN 0.460 nan 8.270 nan 0.000 0.460 269 R N 0.045 120.566 120.500 0.035 0.000 2.128 269 R HA -0.003 4.337 4.340 -0.000 0.000 0.211 269 R C 1.760 178.053 176.300 -0.012 0.000 1.067 269 R CA 0.962 57.065 56.100 0.005 0.000 1.010 269 R CB 0.212 30.503 30.300 -0.015 0.000 0.922 269 R HN 0.030 nan 8.270 nan 0.000 0.457 270 T N 1.439 115.966 114.554 -0.044 0.000 2.929 270 T HA -0.050 4.300 4.350 -0.000 0.000 0.271 270 T C 1.519 176.196 174.700 -0.038 0.000 1.085 270 T CA 0.732 62.754 62.100 -0.130 0.000 1.125 270 T CB 0.059 68.711 68.868 -0.361 0.000 0.874 270 T HN 0.132 nan 8.240 nan 0.000 0.494 271 I N 0.375 121.000 120.570 0.091 0.000 3.172 271 I HA 0.091 4.261 4.170 -0.000 0.000 0.278 271 I C 2.340 178.505 176.117 0.080 0.000 1.174 271 I CA 0.613 62.006 61.300 0.155 0.000 1.445 271 I CB -0.533 37.643 38.000 0.294 0.000 1.175 271 I HN 0.088 nan 8.210 nan 0.000 0.447 272 Q N 0.663 120.499 119.800 0.060 0.000 2.096 272 Q HA -0.283 4.057 4.340 -0.000 0.000 0.208 272 Q C 2.461 178.474 176.000 0.023 0.000 0.993 272 Q CA 2.504 58.328 55.803 0.035 0.000 0.862 272 Q CB -0.360 28.391 28.738 0.021 0.000 0.915 272 Q HN 0.718 nan 8.270 nan 0.000 0.416 273 C N -2.128 117.180 119.300 0.013 0.000 2.504 273 C HA 0.406 4.866 4.460 -0.000 0.000 0.279 273 C C 2.625 177.621 174.990 0.010 0.000 1.358 273 C CA 0.257 59.279 59.018 0.005 0.000 1.747 273 C CB -0.978 26.758 27.740 -0.008 0.000 2.037 273 C HN 0.418 nan 8.230 nan 0.000 0.503 274 A N 1.895 124.726 122.820 0.018 0.000 1.997 274 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 274 A C 2.105 179.704 177.584 0.026 0.000 1.172 274 A CA 2.126 54.178 52.037 0.026 0.000 0.645 274 A CB -0.514 18.519 19.000 0.055 0.000 0.813 274 A HN 0.602 nan 8.150 nan 0.000 0.454 275 K N -0.489 119.927 120.400 0.027 0.000 2.113 275 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 275 K C 1.911 178.520 176.600 0.015 0.000 1.047 275 K CA 1.680 57.980 56.287 0.021 0.000 0.928 275 K CB -0.605 31.907 32.500 0.020 0.000 0.716 275 K HN 0.582 nan 8.250 nan 0.000 0.446 276 A N -0.395 122.432 122.820 0.012 0.000 2.108 276 A HA 0.017 4.336 4.320 -0.000 0.000 0.206 276 A C 2.041 179.630 177.584 0.008 0.000 1.212 276 A CA 0.291 52.333 52.037 0.009 0.000 0.843 276 A CB -0.034 18.970 19.000 0.007 0.000 0.902 276 A HN 0.173 nan 8.150 nan 0.000 0.477 277 Q N 0.318 120.123 119.800 0.008 0.000 2.234 277 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 277 Q C 1.216 177.223 176.000 0.011 0.000 0.980 277 Q CA 1.564 57.371 55.803 0.007 0.000 0.869 277 Q CB -0.332 28.409 28.738 0.004 0.000 0.912 277 Q HN 0.691 nan 8.270 nan 0.000 0.436 278 A N -1.295 121.533 122.820 0.013 0.000 3.538 278 A HA 0.706 5.026 4.320 -0.000 0.000 0.174 278 A C 0.523 178.114 177.584 0.011 0.000 1.733 278 A CA -0.208 51.837 52.037 0.013 0.000 0.888 278 A CB -0.550 18.459 19.000 0.015 0.000 1.804 278 A HN 0.342 nan 8.150 nan 0.000 0.626 279 G N -1.154 107.653 108.800 0.011 0.000 2.444 279 G HA2 0.423 4.383 3.960 -0.000 0.000 0.268 279 G HA3 0.423 4.383 3.960 -0.000 0.000 0.268 279 G C 0.217 175.122 174.900 0.008 0.000 1.203 279 G CA 0.038 45.143 45.100 0.009 0.000 0.835 279 G HN 0.688 nan 8.290 nan 0.000 0.543 280 E N 1.037 121.242 120.200 0.007 0.000 2.236 280 E HA -0.191 4.159 4.350 -0.000 0.000 0.205 280 E C 1.783 178.387 176.600 0.006 0.000 1.028 280 E CA 1.428 57.832 56.400 0.006 0.000 0.827 280 E CB 0.094 29.797 29.700 0.005 0.000 0.735 280 E HN 0.553 nan 8.360 nan 0.000 0.470 281 G N -0.025 108.778 108.800 0.005 0.000 4.299 281 G HA2 0.286 4.246 3.960 -0.000 0.000 0.290 281 G HA3 0.286 4.246 3.960 -0.000 0.000 0.290 281 G C -0.326 174.575 174.900 0.003 0.000 1.019 281 G CA -0.349 44.753 45.100 0.003 0.000 0.790 281 G HN -0.059 nan 8.290 nan 0.000 0.452 282 V N 1.632 121.549 119.914 0.005 0.000 2.630 282 V HA 0.448 4.568 4.120 -0.000 0.000 0.305 282 V C 0.507 176.605 176.094 0.007 0.000 1.046 282 V CA -1.242 61.061 62.300 0.005 0.000 0.934 282 V CB 1.633 33.459 31.823 0.006 0.000 1.003 282 V HN 0.554 nan 8.190 nan 0.000 0.451 283 R N 3.197 123.700 120.500 0.004 0.000 2.537 283 R HA 0.338 4.678 4.340 -0.000 0.000 0.280 283 R C -2.600 173.707 176.300 0.011 0.000 1.058 283 R CA -1.198 54.906 56.100 0.005 0.000 1.057 283 R CB -0.539 29.759 30.300 -0.003 0.000 0.973 283 R HN 0.372 nan 8.270 nan 0.000 0.438 284 P HA -0.059 nan 4.420 nan 0.000 0.265 284 P C -0.292 177.016 177.300 0.014 0.000 1.193 284 P CA 0.167 63.283 63.100 0.026 0.000 0.765 284 P CB 0.965 32.696 31.700 0.051 0.000 0.823 285 S N 3.816 119.522 115.700 0.009 0.000 2.661 285 S HA 0.332 4.802 4.470 -0.000 0.000 0.265 285 S C -1.645 172.932 174.600 -0.039 0.000 1.225 285 S CA -0.978 57.216 58.200 -0.011 0.000 0.986 285 S CB 0.103 63.305 63.200 0.004 0.000 1.008 285 S HN 0.191 nan 8.310 nan 0.000 0.565 286 P HA -0.056 nan 4.420 nan 0.000 0.220 286 P C 1.424 178.604 177.300 -0.200 0.000 1.148 286 P CA 1.444 64.355 63.100 -0.315 0.000 0.803 286 P CB -0.126 31.141 31.700 -0.722 0.000 0.782 287 M N -3.034 116.578 119.600 0.019 0.000 2.545 287 M HA 0.119 4.599 4.480 -0.000 0.000 0.264 287 M C 1.822 178.183 176.300 0.102 0.000 1.155 287 M CA 1.059 56.479 55.300 0.201 0.000 1.162 287 M CB -0.761 32.001 32.600 0.270 0.000 1.330 287 M HN -0.245 nan 8.290 nan 0.000 0.479 288 Q N 1.395 121.226 119.800 0.053 0.000 2.291 288 Q HA 0.057 4.397 4.340 -0.000 0.000 0.205 288 Q C 1.687 177.687 176.000 -0.000 0.000 0.970 288 Q CA 1.032 56.849 55.803 0.024 0.000 0.876 288 Q CB -0.140 28.610 28.738 0.020 0.000 0.935 288 Q HN 0.585 nan 8.270 nan 0.000 0.455 289 L N 1.220 122.448 121.223 0.008 0.000 2.627 289 L HA 0.048 4.388 4.340 -0.000 0.000 0.232 289 L C 0.256 177.075 176.870 -0.086 0.000 1.150 289 L CA -0.143 54.679 54.840 -0.029 0.000 0.917 289 L CB 0.172 42.251 42.059 0.034 0.000 1.104 289 L HN 0.054 nan 8.230 nan 0.000 0.445 290 E N 1.490 121.671 120.200 -0.032 0.000 2.324 290 E HA 0.134 4.484 4.350 -0.000 0.000 0.271 290 E C 0.115 176.593 176.600 -0.204 0.000 1.028 290 E CA -0.097 56.286 56.400 -0.029 0.000 0.890 290 E CB 1.071 30.808 29.700 0.060 0.000 1.004 290 E HN 0.236 nan 8.360 nan 0.000 0.431 291 L N 3.209 124.287 121.223 -0.242 0.000 2.536 291 L HA -0.091 4.249 4.340 -0.000 0.000 0.294 291 L C 1.027 177.642 176.870 -0.424 0.000 1.257 291 L CA 0.869 55.516 54.840 -0.323 0.000 0.850 291 L CB 0.013 41.951 42.059 -0.202 0.000 1.105 291 L HN 0.262 nan 8.230 nan 0.000 0.517 292 R N 2.961 123.262 120.500 -0.332 0.000 2.423 292 R HA 0.245 4.585 4.340 -0.000 0.000 0.293 292 R C 0.289 176.465 176.300 -0.205 0.000 1.196 292 R CA -0.554 55.353 56.100 -0.321 0.000 1.262 292 R CB 1.049 31.235 30.300 -0.190 0.000 1.116 292 R HN 0.619 nan 8.270 nan 0.000 0.566 293 M N 0.723 120.172 119.600 -0.252 0.000 2.160 293 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 293 M C 2.026 178.493 176.300 0.278 0.000 1.073 293 M CA 1.323 56.685 55.300 0.104 0.000 1.142 293 M CB -0.419 32.398 32.600 0.362 0.000 1.358 293 M HN 0.242 nan 8.290 nan 0.000 0.422 294 V N 0.670 120.663 119.914 0.131 0.000 2.261 294 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 294 V C 1.447 177.631 176.094 0.150 0.000 1.047 294 V CA 1.505 63.876 62.300 0.119 0.000 1.015 294 V CB -1.037 30.732 31.823 -0.090 0.000 0.642 294 V HN 0.480 nan 8.190 nan 0.000 0.446 295 Q N 0.490 120.315 119.800 0.041 0.000 2.294 295 Q HA 0.086 4.426 4.340 -0.000 0.000 0.207 295 Q C 0.803 176.822 176.000 0.032 0.000 0.887 295 Q CA 0.473 56.291 55.803 0.024 0.000 0.987 295 Q CB -0.128 28.599 28.738 -0.019 0.000 1.101 295 Q HN 0.568 nan 8.270 nan 0.000 0.447 296 S N -1.562 114.187 115.700 0.083 0.000 3.067 296 S HA 0.085 4.555 4.470 -0.000 0.000 0.253 296 S C 1.001 175.633 174.600 0.054 0.000 0.942 296 S CA -0.560 57.669 58.200 0.047 0.000 1.197 296 S CB 0.302 63.526 63.200 0.041 0.000 1.143 296 S HN 0.359 nan 8.310 nan 0.000 0.638 297 K N 2.603 123.073 120.400 0.116 0.000 2.015 297 K HA -0.165 4.155 4.320 -0.000 0.000 0.216 297 K C 2.001 178.593 176.600 -0.013 0.000 1.052 297 K CA 1.565 57.900 56.287 0.080 0.000 0.937 297 K CB -0.032 32.580 32.500 0.187 0.000 0.719 297 K HN 0.124 nan 8.250 nan 0.000 0.446 298 R N 0.784 121.284 120.500 -0.001 0.000 2.066 298 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 298 R C 1.957 178.234 176.300 -0.038 0.000 1.131 298 R CA 1.685 57.772 56.100 -0.022 0.000 0.955 298 R CB -0.977 29.310 30.300 -0.022 0.000 0.851 298 R HN 0.428 nan 8.270 nan 0.000 0.432 299 D N 1.045 121.411 120.400 -0.056 0.000 2.170 299 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 299 D C 1.966 178.261 176.300 -0.008 0.000 1.004 299 D CA 1.242 55.193 54.000 -0.082 0.000 0.860 299 D CB -0.413 40.337 40.800 -0.083 0.000 0.931 299 D HN 0.265 nan 8.370 nan 0.000 0.448 300 I N 0.488 121.057 120.570 -0.001 0.000 2.286 300 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 300 I C 2.217 178.391 176.117 0.096 0.000 1.115 300 I CA 1.158 62.474 61.300 0.027 0.000 1.392 300 I CB -0.193 37.737 38.000 -0.116 0.000 1.065 300 I HN -0.021 nan 8.210 nan 0.000 0.418 301 E N 0.259 120.479 120.200 0.033 0.000 2.072 301 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 301 E C 0.097 176.783 176.600 0.144 0.000 0.985 301 E CA 0.991 57.433 56.400 0.070 0.000 0.801 301 E CB 0.162 29.867 29.700 0.008 0.000 0.750 301 E HN 0.319 nan 8.360 nan 0.000 0.452 302 D N 0.074 120.509 120.400 0.059 0.000 2.378 302 D HA 0.193 4.833 4.640 -0.000 0.000 0.265 302 D C -2.690 173.580 176.300 -0.050 0.000 1.229 302 D CA -1.439 52.564 54.000 0.005 0.000 0.914 302 D CB 1.344 42.136 40.800 -0.013 0.000 1.140 302 D HN -0.131 nan 8.370 nan 0.000 0.516 303 P HA 0.091 nan 4.420 nan 0.000 0.275 303 P C -0.470 176.807 177.300 -0.038 0.000 1.276 303 P CA -0.247 62.822 63.100 -0.052 0.000 0.782 303 P CB 0.536 32.153 31.700 -0.138 0.000 0.851 304 E N 4.168 124.398 120.200 0.051 0.000 2.415 304 E HA 0.020 4.370 4.350 -0.000 0.000 0.260 304 E C -0.002 176.672 176.600 0.123 0.000 1.016 304 E CA -0.405 56.037 56.400 0.071 0.000 0.924 304 E CB 0.243 29.998 29.700 0.092 0.000 0.961 304 E HN 0.461 nan 8.360 nan 0.000 0.459 305 I N 5.503 126.072 120.570 -0.002 0.000 2.389 305 I HA 0.011 4.181 4.170 -0.000 0.000 0.295 305 I C 0.534 176.640 176.117 -0.019 0.000 1.117 305 I CA -0.524 60.748 61.300 -0.046 0.000 1.317 305 I CB 0.651 38.584 38.000 -0.111 0.000 1.431 305 I HN 0.479 nan 8.210 nan 0.000 0.521 306 V N 5.764 125.667 119.914 -0.017 0.000 3.620 306 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 306 V C 0.361 176.405 176.094 -0.084 0.000 1.288 306 V CA 0.335 62.619 62.300 -0.028 0.000 1.178 306 V CB -0.887 30.936 31.823 -0.000 0.000 0.986 306 V HN 0.618 nan 8.190 nan 0.000 0.431 307 V N -2.053 117.812 119.914 -0.083 0.000 2.577 307 V HA 0.493 4.613 4.120 -0.000 0.000 0.294 307 V C -0.703 175.356 176.094 -0.060 0.000 1.052 307 V CA -0.716 61.535 62.300 -0.082 0.000 0.891 307 V CB 1.235 32.994 31.823 -0.107 0.000 1.017 307 V HN 0.334 nan 8.190 nan 0.000 0.436 308 Q N 2.769 122.544 119.800 -0.041 0.000 2.267 308 Q HA 0.718 5.058 4.340 -0.000 0.000 0.255 308 Q C 0.388 176.376 176.000 -0.021 0.000 0.923 308 Q CA -0.132 55.651 55.803 -0.032 0.000 0.925 308 Q CB 1.899 30.624 28.738 -0.023 0.000 1.195 308 Q HN 1.130 nan 8.270 nan 0.000 0.417 309 A N 2.711 125.518 122.820 -0.021 0.000 2.425 309 A HA 0.323 4.643 4.320 -0.000 0.000 0.242 309 A C -0.021 177.563 177.584 -0.000 0.000 1.077 309 A CA 0.092 52.125 52.037 -0.007 0.000 0.781 309 A CB 0.380 19.376 19.000 -0.006 0.000 1.020 309 A HN 0.734 nan 8.150 nan 0.000 0.494 310 T N -0.129 114.429 114.554 0.007 0.000 2.847 310 T HA 0.555 4.905 4.350 -0.000 0.000 0.291 310 T C -0.285 174.423 174.700 0.013 0.000 0.998 310 T CA -0.643 61.463 62.100 0.009 0.000 0.967 310 T CB 0.447 69.321 68.868 0.010 0.000 0.954 310 T HN 0.570 nan 8.240 nan 0.000 0.441 311 V N 4.432 124.353 119.914 0.012 0.000 3.319 311 V HA 0.590 4.709 4.120 -0.000 0.000 0.303 311 V C 0.450 176.551 176.094 0.013 0.000 1.094 311 V CA -0.472 61.836 62.300 0.014 0.000 1.106 311 V CB 0.686 32.516 31.823 0.012 0.000 1.099 311 V HN 0.906 nan 8.190 nan 0.000 0.476 312 L N 0.000 121.231 121.223 0.013 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.846 54.840 0.011 0.000 0.813 312 L CB 0.000 42.067 42.059 0.013 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502