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 1ib6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IICSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGQEFV NK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 3.129 123.538 120.400 0.015 0.000 2.471 2 K HA 0.829 5.149 4.320 0.000 0.000 0.252 2 K C -2.054 174.561 176.600 0.025 0.000 0.938 2 K CA -0.687 55.614 56.287 0.024 0.000 0.796 2 K CB 1.813 34.329 32.500 0.027 0.000 1.161 2 K HN 0.532 nan 8.250 nan 0.000 0.425 3 V N 2.704 122.637 119.914 0.031 0.000 2.459 3 V HA 0.687 4.807 4.120 0.000 0.000 0.295 3 V C -0.471 175.655 176.094 0.054 0.000 1.029 3 V CA -0.926 61.395 62.300 0.035 0.000 0.874 3 V CB 1.396 33.234 31.823 0.026 0.000 0.985 3 V HN 0.897 nan 8.190 nan 0.000 0.438 4 A N 4.535 127.390 122.820 0.059 0.000 2.304 4 A HA 0.796 5.116 4.320 0.000 0.000 0.314 4 A C -0.739 176.897 177.584 0.085 0.000 1.187 4 A CA -0.503 51.581 52.037 0.078 0.000 0.810 4 A CB 1.245 20.280 19.000 0.059 0.000 1.183 4 A HN 0.663 nan 8.150 nan 0.000 0.487 5 V N 4.437 124.414 119.914 0.104 0.000 2.350 5 V HA 0.322 4.442 4.120 0.000 0.000 0.276 5 V C -0.199 175.981 176.094 0.144 0.000 1.028 5 V CA -0.202 62.158 62.300 0.100 0.000 0.860 5 V CB 0.983 32.852 31.823 0.077 0.000 0.990 5 V HN 0.738 nan 8.190 nan 0.000 0.453 6 L N 4.562 125.871 121.223 0.143 0.000 2.272 6 L HA 0.738 5.079 4.340 0.000 0.000 0.289 6 L C 0.997 177.965 176.870 0.163 0.000 1.032 6 L CA -0.235 54.739 54.840 0.224 0.000 0.810 6 L CB 1.255 43.417 42.059 0.173 0.000 1.205 6 L HN 0.905 nan 8.230 nan 0.000 0.422 7 G N 2.154 111.046 108.800 0.153 0.000 2.167 7 G HA2 -0.180 3.780 3.960 0.000 0.000 0.194 7 G HA3 -0.180 3.780 3.960 0.000 0.000 0.194 7 G C 0.669 175.585 174.900 0.027 0.000 1.027 7 G CA 0.022 45.159 45.100 0.062 0.000 0.717 7 G HN 0.823 nan 8.290 nan 0.000 0.501 8 A N -0.646 122.189 122.820 0.024 0.000 2.168 8 A HA 0.562 4.882 4.320 0.000 0.000 0.215 8 A C 2.377 179.950 177.584 -0.020 0.000 1.152 8 A CA 1.922 53.965 52.037 0.010 0.000 0.716 8 A CB -0.136 18.878 19.000 0.025 0.000 0.794 8 A HN 1.798 nan 8.150 nan 0.000 0.465 9 A N -0.664 122.132 122.820 -0.040 0.000 2.267 9 A HA 0.506 4.826 4.320 0.000 0.000 0.213 9 A C 1.391 178.955 177.584 -0.035 0.000 1.192 9 A CA 0.640 52.649 52.037 -0.047 0.000 0.851 9 A CB -0.497 18.462 19.000 -0.068 0.000 0.881 9 A HN 0.595 nan 8.150 nan 0.000 0.494 10 G N -1.542 107.243 108.800 -0.025 0.000 2.588 10 G HA2 0.392 4.352 3.960 0.000 0.000 0.278 10 G HA3 0.392 4.352 3.960 0.000 0.000 0.278 10 G C 1.091 175.982 174.900 -0.016 0.000 1.307 10 G CA 0.080 45.168 45.100 -0.020 0.000 1.016 10 G HN 0.371 nan 8.290 nan 0.000 0.503 11 G N -0.866 107.926 108.800 -0.014 0.000 2.408 11 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 11 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 11 G C 1.636 176.532 174.900 -0.008 0.000 1.150 11 G CA 0.783 45.877 45.100 -0.011 0.000 0.776 11 G HN 0.469 nan 8.290 nan 0.000 0.542 12 I N 1.112 121.678 120.570 -0.006 0.000 2.233 12 I HA -0.042 4.128 4.170 0.000 0.000 0.243 12 I C 3.134 179.251 176.117 0.001 0.000 1.093 12 I CA 0.930 62.228 61.300 -0.003 0.000 1.380 12 I CB -0.616 37.383 38.000 -0.002 0.000 1.067 12 I HN 0.238 nan 8.210 nan 0.000 0.413 13 G N 0.165 108.966 108.800 0.002 0.000 2.476 13 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 13 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 13 G C 1.594 176.496 174.900 0.002 0.000 1.164 13 G CA 0.682 45.786 45.100 0.007 0.000 0.768 13 G HN 0.413 nan 8.290 nan 0.000 0.560 14 Q N -0.092 119.704 119.800 -0.006 0.000 2.083 14 Q HA 0.102 4.442 4.340 0.000 0.000 0.198 14 Q C 3.087 179.083 176.000 -0.007 0.000 0.969 14 Q CA 0.968 56.764 55.803 -0.010 0.000 0.838 14 Q CB -0.226 28.501 28.738 -0.017 0.000 0.900 14 Q HN 0.471 nan 8.270 nan 0.000 0.436 15 A N 1.325 124.142 122.820 -0.005 0.000 1.940 15 A HA -0.180 4.141 4.320 0.000 0.000 0.219 15 A C 1.998 179.582 177.584 0.000 0.000 1.176 15 A CA 0.967 53.002 52.037 -0.003 0.000 0.631 15 A CB -0.707 18.291 19.000 -0.004 0.000 0.814 15 A HN 0.391 nan 8.150 nan 0.000 0.446 16 L N -0.653 120.573 121.223 0.004 0.000 2.027 16 L HA -0.138 4.202 4.340 0.000 0.000 0.206 16 L C 2.735 179.612 176.870 0.011 0.000 1.074 16 L CA 2.029 56.875 54.840 0.010 0.000 0.745 16 L CB -0.902 41.167 42.059 0.016 0.000 0.898 16 L HN 0.417 nan 8.230 nan 0.000 0.433 17 A N -0.089 122.736 122.820 0.009 0.000 1.972 17 A HA -0.204 4.116 4.320 0.000 0.000 0.219 17 A C 2.275 179.861 177.584 0.003 0.000 1.169 17 A CA 1.356 53.398 52.037 0.008 0.000 0.635 17 A CB -0.659 18.344 19.000 0.004 0.000 0.810 17 A HN 0.528 nan 8.150 nan 0.000 0.446 18 L N -0.494 120.729 121.223 -0.001 0.000 2.017 18 L HA -0.164 4.176 4.340 0.000 0.000 0.208 18 L C 2.467 179.338 176.870 0.001 0.000 1.073 18 L CA 1.692 56.531 54.840 -0.002 0.000 0.745 18 L CB -0.371 41.686 42.059 -0.003 0.000 0.894 18 L HN 0.437 nan 8.230 nan 0.000 0.432 19 L N -0.618 120.607 121.223 0.002 0.000 2.056 19 L HA -0.255 4.085 4.340 0.000 0.000 0.207 19 L C 2.572 179.444 176.870 0.003 0.000 1.078 19 L CA 1.001 55.842 54.840 0.002 0.000 0.749 19 L CB -0.434 41.626 42.059 0.002 0.000 0.901 19 L HN 0.313 nan 8.230 nan 0.000 0.433 20 L N -0.018 121.208 121.223 0.006 0.000 2.131 20 L HA -0.202 4.138 4.340 0.000 0.000 0.210 20 L C 2.606 179.480 176.870 0.006 0.000 1.092 20 L CA 0.929 55.772 54.840 0.006 0.000 0.759 20 L CB -0.429 41.637 42.059 0.011 0.000 0.903 20 L HN 0.231 nan 8.230 nan 0.000 0.435 21 K N 0.614 121.017 120.400 0.006 0.000 2.148 21 K HA -0.134 4.186 4.320 0.000 0.000 0.204 21 K C 1.879 178.482 176.600 0.006 0.000 1.050 21 K CA 1.893 58.185 56.287 0.007 0.000 0.942 21 K CB -0.265 32.238 32.500 0.005 0.000 0.724 21 K HN 0.351 nan 8.250 nan 0.000 0.446 22 T N -2.772 111.784 114.554 0.004 0.000 3.044 22 T HA 0.112 4.463 4.350 0.000 0.000 0.250 22 T C 1.470 176.170 174.700 0.001 0.000 1.081 22 T CA 0.153 62.255 62.100 0.004 0.000 1.040 22 T CB 0.103 68.973 68.868 0.003 0.000 0.962 22 T HN 0.256 nan 8.240 nan 0.000 0.506 23 Q N -0.002 119.797 119.800 -0.001 0.000 2.322 23 Q HA 0.414 4.754 4.340 0.000 0.000 0.250 23 Q C 0.282 176.278 176.000 -0.007 0.000 0.853 23 Q CA -0.222 55.578 55.803 -0.004 0.000 0.951 23 Q CB 0.576 29.310 28.738 -0.006 0.000 1.114 23 Q HN 0.448 nan 8.270 nan 0.000 0.523 24 L N 2.544 123.764 121.223 -0.005 0.000 2.482 24 L HA 0.122 4.462 4.340 0.000 0.000 0.273 24 L C -2.036 174.830 176.870 -0.007 0.000 1.228 24 L CA -1.650 53.185 54.840 -0.008 0.000 0.827 24 L CB -0.177 41.880 42.059 -0.004 0.000 1.099 24 L HN -0.139 nan 8.230 nan 0.000 0.494 25 P HA 0.028 nan 4.420 nan 0.000 0.269 25 P C -0.717 176.582 177.300 -0.002 0.000 1.209 25 P CA -0.066 63.030 63.100 -0.007 0.000 0.776 25 P CB 0.543 32.237 31.700 -0.010 0.000 0.876 26 S N 1.525 117.224 115.700 -0.001 0.000 2.563 26 S HA 0.303 4.773 4.470 0.000 0.000 0.284 26 S C 1.583 176.185 174.600 0.003 0.000 1.331 26 S CA 1.103 59.304 58.200 0.002 0.000 1.047 26 S CB -0.282 62.919 63.200 0.002 0.000 0.859 26 S HN 0.912 nan 8.310 nan 0.000 0.514 27 G N 2.009 110.813 108.800 0.006 0.000 2.258 27 G HA2 -0.262 3.698 3.960 0.000 0.000 0.233 27 G HA3 -0.262 3.698 3.960 0.000 0.000 0.233 27 G C 0.289 175.195 174.900 0.009 0.000 1.006 27 G CA 0.077 45.181 45.100 0.007 0.000 0.620 27 G HN 0.758 nan 8.290 nan 0.000 0.511 28 S N 0.936 116.641 115.700 0.008 0.000 2.589 28 S HA 0.507 4.977 4.470 0.000 0.000 0.265 28 S C 0.106 174.716 174.600 0.018 0.000 1.342 28 S CA 0.158 58.364 58.200 0.011 0.000 1.005 28 S CB 1.196 64.400 63.200 0.007 0.000 0.909 28 S HN 0.531 nan 8.310 nan 0.000 0.555 29 E N 0.149 120.363 120.200 0.023 0.000 2.266 29 E HA 0.529 4.880 4.350 0.000 0.000 0.268 29 E C -1.489 175.134 176.600 0.039 0.000 0.879 29 E CA -0.764 55.657 56.400 0.034 0.000 0.762 29 E CB 1.927 31.652 29.700 0.041 0.000 1.199 29 E HN 0.216 nan 8.360 nan 0.000 0.422 30 L N 1.538 122.790 121.223 0.047 0.000 2.376 30 L HA 0.429 4.770 4.340 0.000 0.000 0.275 30 L C -1.129 175.789 176.870 0.080 0.000 0.987 30 L CA -0.233 54.639 54.840 0.053 0.000 0.828 30 L CB 1.966 44.046 42.059 0.036 0.000 1.249 30 L HN 0.363 nan 8.230 nan 0.000 0.409 31 S N 5.132 120.897 115.700 0.108 0.000 2.454 31 S HA 0.768 5.238 4.470 0.000 0.000 0.306 31 S C -0.689 174.018 174.600 0.177 0.000 1.100 31 S CA -0.517 57.791 58.200 0.181 0.000 1.087 31 S CB 0.750 64.073 63.200 0.205 0.000 1.019 31 S HN 0.544 nan 8.310 nan 0.000 0.480 32 L N 3.964 125.299 121.223 0.186 0.000 2.334 32 L HA 0.657 4.997 4.340 0.000 0.000 0.273 32 L C -1.046 175.979 176.870 0.259 0.000 1.013 32 L CA -0.947 53.986 54.840 0.154 0.000 0.816 32 L CB 1.410 43.497 42.059 0.047 0.000 1.278 32 L HN 0.698 nan 8.230 nan 0.000 0.431 33 Y N 2.102 122.463 120.300 0.101 0.000 2.442 33 Y HA 0.544 5.094 4.550 0.000 0.000 0.330 33 Y C -1.619 174.319 175.900 0.064 0.000 1.100 33 Y CA -0.711 57.456 58.100 0.112 0.000 1.034 33 Y CB 1.780 40.313 38.460 0.121 0.000 1.285 33 Y HN 0.610 nan 8.280 nan 0.000 0.440 34 D N 4.687 124.515 120.400 -0.952 0.000 2.648 34 D HA 0.203 4.843 4.640 0.000 0.000 0.244 34 D C 0.455 176.292 176.300 -0.772 0.000 1.244 34 D CA -0.280 53.308 54.000 -0.687 0.000 0.772 34 D CB 1.715 42.359 40.800 -0.261 0.000 1.379 34 D HN 0.724 nan 8.370 nan 0.000 0.428 35 I N -0.468 119.853 120.570 -0.416 0.000 2.617 35 I HA 0.244 4.415 4.170 0.000 0.000 0.256 35 I C 1.161 177.186 176.117 -0.153 0.000 1.167 35 I CA 0.150 61.318 61.300 -0.219 0.000 1.469 35 I CB -0.324 37.637 38.000 -0.066 0.000 1.098 35 I HN 0.239 nan 8.210 nan 0.000 0.436 36 A N 2.792 125.527 122.820 -0.141 0.000 2.567 36 A HA 0.151 4.472 4.320 0.000 0.000 0.240 36 A C -1.383 176.141 177.584 -0.101 0.000 1.053 36 A CA -0.688 51.291 52.037 -0.098 0.000 0.755 36 A CB -0.484 18.465 19.000 -0.085 0.000 0.978 36 A HN 0.216 nan 8.150 nan 0.000 0.507 37 P HA -0.107 nan 4.420 nan 0.000 0.225 37 P C 1.292 178.552 177.300 -0.066 0.000 1.148 37 P CA 0.644 63.708 63.100 -0.061 0.000 0.779 37 P CB 0.142 31.817 31.700 -0.041 0.000 0.780 38 V N -0.843 119.030 119.914 -0.069 0.000 2.809 38 V HA -0.179 3.941 4.120 0.000 0.000 0.256 38 V C 1.843 177.887 176.094 -0.083 0.000 1.080 38 V CA 2.279 64.538 62.300 -0.068 0.000 1.102 38 V CB -1.424 30.364 31.823 -0.059 0.000 0.705 38 V HN 0.152 nan 8.190 nan 0.000 0.475 39 T N 2.038 116.533 114.554 -0.098 0.000 2.592 39 T HA -0.175 4.175 4.350 0.000 0.000 0.267 39 T C -0.079 174.549 174.700 -0.121 0.000 1.060 39 T CA 2.378 64.412 62.100 -0.110 0.000 1.167 39 T CB -1.667 67.118 68.868 -0.139 0.000 0.863 39 T HN 0.594 nan 8.240 nan 0.000 0.431 40 P HA -0.050 nan 4.420 nan 0.000 0.219 40 P C 1.686 178.900 177.300 -0.144 0.000 1.146 40 P CA 1.443 64.437 63.100 -0.177 0.000 0.808 40 P CB -0.534 31.060 31.700 -0.177 0.000 0.779 41 G N 0.163 108.895 108.800 -0.113 0.000 2.421 41 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 41 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 41 G C 1.683 176.515 174.900 -0.113 0.000 1.143 41 G CA 0.328 45.365 45.100 -0.105 0.000 0.784 41 G HN 0.160 nan 8.290 nan 0.000 0.541 42 V N 1.538 121.391 119.914 -0.100 0.000 2.343 42 V HA -0.130 3.990 4.120 0.000 0.000 0.247 42 V C 3.302 179.336 176.094 -0.100 0.000 1.051 42 V CA 1.991 64.238 62.300 -0.089 0.000 1.036 42 V CB -0.762 31.019 31.823 -0.071 0.000 0.654 42 V HN 0.451 nan 8.190 nan 0.000 0.451 43 A N -0.251 122.503 122.820 -0.109 0.000 1.902 43 A HA -0.149 4.171 4.320 0.000 0.000 0.217 43 A C 2.379 179.884 177.584 -0.131 0.000 1.181 43 A CA 1.964 53.937 52.037 -0.107 0.000 0.623 43 A CB -0.666 18.257 19.000 -0.128 0.000 0.818 43 A HN 0.335 nan 8.150 nan 0.000 0.443 44 V N 0.797 120.613 119.914 -0.163 0.000 2.407 44 V HA -0.244 3.877 4.120 0.000 0.000 0.248 44 V C 2.415 178.267 176.094 -0.404 0.000 1.055 44 V CA 2.373 64.538 62.300 -0.224 0.000 1.049 44 V CB -0.740 30.967 31.823 -0.194 0.000 0.662 44 V HN 0.708 nan 8.190 nan 0.000 0.455 45 D N 0.378 120.595 120.400 -0.305 0.000 2.084 45 D HA -0.160 4.481 4.640 0.000 0.000 0.194 45 D C 2.008 178.187 176.300 -0.202 0.000 0.990 45 D CA 1.597 55.425 54.000 -0.288 0.000 0.826 45 D CB -0.238 40.473 40.800 -0.148 0.000 0.971 45 D HN 0.389 nan 8.370 nan 0.000 0.453 46 L N 0.542 121.691 121.223 -0.123 0.000 2.201 46 L HA -0.093 4.247 4.340 0.000 0.000 0.212 46 L C 2.435 179.287 176.870 -0.030 0.000 1.105 46 L CA 1.138 55.944 54.840 -0.056 0.000 0.775 46 L CB -0.491 41.544 42.059 -0.040 0.000 0.913 46 L HN 0.116 nan 8.230 nan 0.000 0.440 47 S N -2.048 113.614 115.700 -0.063 0.000 2.547 47 S HA -0.169 4.302 4.470 0.000 0.000 0.235 47 S C 1.500 176.190 174.600 0.150 0.000 0.980 47 S CA 0.612 58.823 58.200 0.018 0.000 0.941 47 S CB -0.693 62.511 63.200 0.006 0.000 0.763 47 S HN 0.563 nan 8.310 nan 0.000 0.532 48 H N 0.048 119.110 119.070 -0.013 0.000 2.548 48 H HA 0.344 4.900 4.556 0.000 0.000 0.265 48 H C 0.067 175.390 175.328 -0.008 0.000 0.969 48 H CA -0.193 55.848 56.048 -0.011 0.000 1.155 48 H CB 0.184 29.939 29.762 -0.012 0.000 1.394 48 H HN 0.424 nan 8.280 nan 0.000 0.570 49 I N 4.247 124.881 120.570 0.105 0.000 2.396 49 I HA 0.054 4.225 4.170 0.000 0.000 0.289 49 I C -1.826 174.314 176.117 0.039 0.000 1.056 49 I CA -1.868 59.464 61.300 0.054 0.000 1.365 49 I CB 1.067 39.087 38.000 0.035 0.000 1.407 49 I HN -0.087 nan 8.210 nan 0.000 0.509 50 P HA 0.050 nan 4.420 nan 0.000 0.241 50 P C -0.364 176.943 177.300 0.012 0.000 1.760 50 P CA -0.003 63.107 63.100 0.015 0.000 1.081 50 P CB -0.500 31.203 31.700 0.006 0.000 1.975 51 T N -2.035 112.528 114.554 0.015 0.000 2.916 51 T HA 0.625 4.975 4.350 0.000 0.000 0.292 51 T C 0.323 175.030 174.700 0.012 0.000 1.055 51 T CA -0.965 61.142 62.100 0.011 0.000 1.009 51 T CB 1.732 70.606 68.868 0.010 0.000 1.118 51 T HN 0.041 nan 8.240 nan 0.000 0.497 52 A N 1.740 124.565 122.820 0.009 0.000 3.033 52 A HA 0.572 4.893 4.320 0.000 0.000 0.250 52 A C 0.032 177.622 177.584 0.011 0.000 1.633 52 A CA -0.477 51.566 52.037 0.010 0.000 1.290 52 A CB -1.036 17.968 19.000 0.007 0.000 1.048 52 A HN 0.762 nan 8.150 nan 0.000 0.648 53 V N 0.774 120.696 119.914 0.013 0.000 2.409 53 V HA 0.220 4.340 4.120 0.000 0.000 0.290 53 V C 0.130 176.236 176.094 0.019 0.000 1.017 53 V CA -0.806 61.503 62.300 0.015 0.000 0.841 53 V CB 1.579 33.410 31.823 0.013 0.000 1.003 53 V HN 0.607 nan 8.190 nan 0.000 0.426 54 K N 4.443 124.856 120.400 0.023 0.000 2.322 54 K HA 0.588 4.908 4.320 0.000 0.000 0.283 54 K C -0.868 175.749 176.600 0.030 0.000 1.042 54 K CA -0.152 56.151 56.287 0.027 0.000 0.958 54 K CB 0.887 33.406 32.500 0.031 0.000 0.984 54 K HN 0.689 nan 8.250 nan 0.000 0.473 55 I N 3.429 124.013 120.570 0.022 0.000 2.582 55 I HA 0.372 4.542 4.170 0.000 0.000 0.292 55 I C -1.460 174.653 176.117 -0.007 0.000 1.066 55 I CA -0.600 60.710 61.300 0.016 0.000 1.053 55 I CB 1.374 39.376 38.000 0.002 0.000 1.241 55 I HN 0.596 nan 8.210 nan 0.000 0.421 56 K N 4.558 124.953 120.400 -0.008 0.000 2.508 56 K HA 0.693 5.013 4.320 0.000 0.000 0.260 56 K C -0.921 175.559 176.600 -0.200 0.000 0.949 56 K CA -0.956 55.261 56.287 -0.116 0.000 0.834 56 K CB 2.331 34.793 32.500 -0.063 0.000 1.365 56 K HN 0.708 nan 8.250 nan 0.000 0.437 57 G N 1.008 109.541 108.800 -0.444 0.000 2.481 57 G HA2 0.787 4.747 3.960 0.000 0.000 0.315 57 G HA3 0.787 4.747 3.960 0.000 0.000 0.315 57 G C -1.475 172.948 174.900 -0.795 0.000 1.231 57 G CA -0.419 44.451 45.100 -0.384 0.000 0.968 57 G HN 0.297 nan 8.290 nan 0.000 0.482 58 F N -0.217 119.756 119.950 0.038 0.000 2.588 58 F HA 0.742 5.269 4.527 0.000 0.000 0.310 58 F C 0.406 176.189 175.800 -0.028 0.000 1.082 58 F CA -0.673 57.367 58.000 0.066 0.000 0.929 58 F CB 2.760 41.864 39.000 0.174 0.000 1.254 58 F HN 0.560 nan 8.300 nan 0.000 0.455 59 S N 0.202 115.972 115.700 0.117 0.000 2.811 59 S HA 0.932 5.402 4.470 0.000 0.000 0.311 59 S C -0.226 174.413 174.600 0.065 0.000 1.152 59 S CA 0.149 58.313 58.200 -0.061 0.000 0.864 59 S CB 1.662 64.824 63.200 -0.063 0.000 1.226 59 S HN 1.585 nan 8.310 nan 0.000 0.541 60 G N 1.347 110.156 108.800 0.015 0.000 2.447 60 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 60 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 60 G C -0.070 174.935 174.900 0.175 0.000 1.261 60 G CA 0.442 45.603 45.100 0.101 0.000 1.000 60 G HN 0.663 nan 8.290 nan 0.000 0.515 61 E N -0.700 119.605 120.200 0.175 0.000 2.251 61 E HA 0.192 4.542 4.350 0.000 0.000 0.194 61 E C 0.473 177.179 176.600 0.176 0.000 0.964 61 E CA 0.786 57.289 56.400 0.172 0.000 0.868 61 E CB 0.274 30.029 29.700 0.091 0.000 0.828 61 E HN 0.457 nan 8.360 nan 0.000 0.481 62 D N -0.739 119.747 120.400 0.144 0.000 2.317 62 D HA 0.268 4.908 4.640 0.000 0.000 0.234 62 D C 0.106 176.377 176.300 -0.048 0.000 1.112 62 D CA -0.061 53.955 54.000 0.028 0.000 0.840 62 D CB 1.490 42.299 40.800 0.015 0.000 1.078 62 D HN 0.086 nan 8.370 nan 0.000 0.486 63 A N 3.147 125.752 122.820 -0.358 0.000 2.238 63 A HA 0.013 4.333 4.320 0.000 0.000 0.208 63 A C 2.010 179.394 177.584 -0.334 0.000 1.177 63 A CA 0.482 52.121 52.037 -0.664 0.000 0.804 63 A CB -0.383 17.965 19.000 -1.087 0.000 0.823 63 A HN 0.646 nan 8.150 nan 0.000 0.482 64 T N 1.644 116.061 114.554 -0.227 0.000 2.594 64 T HA -0.172 4.178 4.350 0.000 0.000 0.266 64 T C -0.208 174.345 174.700 -0.245 0.000 1.070 64 T CA 2.535 64.523 62.100 -0.188 0.000 1.166 64 T CB -1.099 67.692 68.868 -0.128 0.000 0.862 64 T HN 0.428 nan 8.240 nan 0.000 0.436 65 P HA 0.066 nan 4.420 nan 0.000 0.220 65 P C 1.240 178.136 177.300 -0.673 0.000 1.148 65 P CA 1.112 63.864 63.100 -0.581 0.000 0.803 65 P CB -0.145 31.010 31.700 -0.908 0.000 0.782 66 A N -0.850 121.657 122.820 -0.521 0.000 1.930 66 A HA -0.060 4.260 4.320 0.000 0.000 0.215 66 A C 2.025 179.558 177.584 -0.086 0.000 1.176 66 A CA 1.114 53.049 52.037 -0.171 0.000 0.632 66 A CB -1.361 17.681 19.000 0.070 0.000 0.819 66 A HN 0.136 nan 8.150 nan 0.000 0.445 67 L N -0.448 120.696 121.223 -0.132 0.000 2.418 67 L HA 0.054 4.394 4.340 0.000 0.000 0.218 67 L C 0.545 177.375 176.870 -0.066 0.000 1.125 67 L CA -0.080 54.710 54.840 -0.084 0.000 0.835 67 L CB -0.159 41.838 42.059 -0.103 0.000 0.953 67 L HN 0.207 nan 8.230 nan 0.000 0.454 68 E N 1.308 121.454 120.200 -0.090 0.000 2.491 68 E HA 0.028 4.378 4.350 0.000 0.000 0.250 68 E C 1.054 177.635 176.600 -0.032 0.000 1.061 68 E CA 0.940 57.302 56.400 -0.063 0.000 0.942 68 E CB 0.436 30.088 29.700 -0.079 0.000 0.957 68 E HN 0.380 nan 8.360 nan 0.000 0.480 69 G N 3.071 111.860 108.800 -0.018 0.000 2.159 69 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 69 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 69 G C 0.511 175.414 174.900 0.005 0.000 0.977 69 G CA 0.227 45.325 45.100 -0.004 0.000 0.652 69 G HN 0.792 nan 8.290 nan 0.000 0.531 70 A N -0.093 122.729 122.820 0.005 0.000 2.498 70 A HA 0.523 4.844 4.320 0.000 0.000 0.239 70 A C 1.136 178.733 177.584 0.021 0.000 1.068 70 A CA 0.965 53.012 52.037 0.016 0.000 0.766 70 A CB 0.316 19.327 19.000 0.019 0.000 1.003 70 A HN 0.253 nan 8.150 nan 0.000 0.497 71 D N 0.358 120.772 120.400 0.023 0.000 2.379 71 D HA 0.146 4.786 4.640 0.000 0.000 0.218 71 D C -0.063 176.257 176.300 0.032 0.000 1.006 71 D CA 1.044 55.058 54.000 0.024 0.000 0.893 71 D CB 0.503 41.311 40.800 0.014 0.000 1.019 71 D HN 0.275 nan 8.370 nan 0.000 0.503 72 V N 1.428 121.360 119.914 0.029 0.000 2.735 72 V HA 0.415 4.535 4.120 0.000 0.000 0.310 72 V C -0.265 175.860 176.094 0.051 0.000 1.061 72 V CA -0.795 61.527 62.300 0.036 0.000 0.913 72 V CB 2.902 34.729 31.823 0.006 0.000 1.005 72 V HN -0.248 nan 8.190 nan 0.000 0.428 73 V N 5.638 125.596 119.914 0.072 0.000 2.482 73 V HA 0.493 4.613 4.120 0.000 0.000 0.295 73 V C -0.560 175.588 176.094 0.090 0.000 1.026 73 V CA -0.354 61.990 62.300 0.073 0.000 0.856 73 V CB 1.693 33.556 31.823 0.067 0.000 1.001 73 V HN 0.663 nan 8.190 nan 0.000 0.424 74 L N 5.958 127.231 121.223 0.083 0.000 2.307 74 L HA 0.623 4.963 4.340 0.000 0.000 0.284 74 L C -0.519 176.394 176.870 0.072 0.000 1.023 74 L CA -0.397 54.494 54.840 0.084 0.000 0.810 74 L CB 1.829 43.937 42.059 0.081 0.000 1.231 74 L HN 0.477 nan 8.230 nan 0.000 0.423 75 I N 2.450 123.057 120.570 0.061 0.000 2.405 75 I HA 0.146 4.316 4.170 0.000 0.000 0.280 75 I C 0.620 176.758 176.117 0.035 0.000 1.027 75 I CA 0.019 61.352 61.300 0.055 0.000 1.161 75 I CB 1.507 39.538 38.000 0.051 0.000 1.300 75 I HN 0.701 nan 8.210 nan 0.000 0.463 76 S N 3.393 119.116 115.700 0.038 0.000 2.539 76 S HA 0.349 4.819 4.470 0.000 0.000 0.221 76 S C 0.915 175.527 174.600 0.020 0.000 0.987 76 S CA -0.446 57.766 58.200 0.021 0.000 0.929 76 S CB 0.349 63.560 63.200 0.018 0.000 0.832 76 S HN 0.584 nan 8.310 nan 0.000 0.492 77 A N 1.186 124.028 122.820 0.036 0.000 2.475 77 A HA 0.601 4.922 4.320 0.000 0.000 0.239 77 A C 1.142 178.731 177.584 0.009 0.000 1.087 77 A CA 0.504 52.561 52.037 0.033 0.000 0.779 77 A CB -0.898 18.142 19.000 0.066 0.000 1.036 77 A HN 1.809 nan 8.150 nan 0.000 0.506 78 G N -1.692 107.107 108.800 -0.000 0.000 2.479 78 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 78 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 78 G C -0.778 174.107 174.900 -0.024 0.000 1.295 78 G CA -0.451 44.637 45.100 -0.020 0.000 0.922 78 G HN 1.542 nan 8.290 nan 0.000 0.582 79 V N 0.918 120.811 119.914 -0.034 0.000 2.539 79 V HA 0.719 4.839 4.120 0.000 0.000 0.292 79 V C 1.248 177.323 176.094 -0.033 0.000 1.045 79 V CA 0.342 62.622 62.300 -0.033 0.000 0.945 79 V CB 1.099 32.899 31.823 -0.039 0.000 0.993 79 V HN 1.919 nan 8.190 nan 0.000 0.464 80 A N 5.219 128.022 122.820 -0.028 0.000 2.240 80 A HA 0.768 5.088 4.320 0.000 0.000 0.292 80 A C 0.189 177.755 177.584 -0.030 0.000 1.121 80 A CA -0.645 51.375 52.037 -0.028 0.000 0.851 80 A CB 0.531 19.517 19.000 -0.022 0.000 1.167 80 A HN 0.950 nan 8.150 nan 0.000 0.503 81 R N 0.002 120.484 120.500 -0.031 0.000 2.536 81 R HA 0.589 4.929 4.340 0.000 0.000 0.279 81 R C -0.849 175.437 176.300 -0.023 0.000 1.001 81 R CA -0.699 55.383 56.100 -0.029 0.000 1.027 81 R CB 0.831 31.110 30.300 -0.035 0.000 1.096 81 R HN 0.545 nan 8.270 nan 0.000 0.502 82 K N 1.500 121.887 120.400 -0.021 0.000 2.087 82 K HA 0.339 4.659 4.320 0.000 0.000 0.255 82 K C -2.372 174.218 176.600 -0.016 0.000 0.988 82 K CA -2.050 54.227 56.287 -0.017 0.000 0.915 82 K CB 0.853 33.343 32.500 -0.016 0.000 1.043 82 K HN 0.379 nan 8.250 nan 0.000 0.457 83 P HA -0.085 nan 4.420 nan 0.000 0.262 83 P C 0.526 177.819 177.300 -0.012 0.000 1.182 83 P CA 1.125 64.217 63.100 -0.012 0.000 0.761 83 P CB 0.539 32.233 31.700 -0.010 0.000 0.795 84 G N 1.997 110.789 108.800 -0.013 0.000 2.399 84 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 84 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 84 G C 0.408 175.300 174.900 -0.014 0.000 1.096 84 G CA -0.060 45.032 45.100 -0.012 0.000 0.650 84 G HN 0.458 nan 8.290 nan 0.000 0.512 85 M N 0.997 120.587 119.600 -0.016 0.000 2.043 85 M HA 0.457 4.937 4.480 0.000 0.000 0.272 85 M C 0.119 176.405 176.300 -0.024 0.000 1.279 85 M CA 0.545 55.834 55.300 -0.018 0.000 1.109 85 M CB 0.168 32.756 32.600 -0.020 0.000 1.377 85 M HN 0.269 nan 8.290 nan 0.000 0.469 86 D N -1.212 119.172 120.400 -0.027 0.000 2.531 86 D HA 0.299 4.939 4.640 0.000 0.000 0.244 86 D C 0.251 176.522 176.300 -0.048 0.000 1.090 86 D CA -0.542 53.436 54.000 -0.038 0.000 0.989 86 D CB 1.279 42.059 40.800 -0.033 0.000 1.433 86 D HN 0.395 nan 8.370 nan 0.000 0.492 87 R N -0.070 120.386 120.500 -0.073 0.000 2.120 87 R HA -0.105 4.235 4.340 0.000 0.000 0.234 87 R C 2.062 178.324 176.300 -0.063 0.000 1.123 87 R CA 1.711 57.755 56.100 -0.093 0.000 0.975 87 R CB -0.020 30.184 30.300 -0.160 0.000 0.866 87 R HN 0.422 nan 8.270 nan 0.000 0.446 88 S N 0.752 116.422 115.700 -0.050 0.000 2.382 88 S HA -0.126 4.344 4.470 0.000 0.000 0.228 88 S C 1.204 175.816 174.600 0.019 0.000 1.027 88 S CA 1.247 59.433 58.200 -0.024 0.000 0.991 88 S CB -0.189 62.992 63.200 -0.031 0.000 0.823 88 S HN 0.235 nan 8.310 nan 0.000 0.469 89 D N 1.873 122.277 120.400 0.007 0.000 2.351 89 D HA 0.015 4.655 4.640 0.000 0.000 0.216 89 D C 1.481 177.793 176.300 0.020 0.000 0.968 89 D CA 0.630 54.641 54.000 0.019 0.000 0.899 89 D CB -0.281 40.519 40.800 -0.000 0.000 0.907 89 D HN 0.446 nan 8.370 nan 0.000 0.514 90 L N -0.262 120.967 121.223 0.011 0.000 2.591 90 L HA 0.050 4.390 4.340 0.000 0.000 0.228 90 L C 1.956 178.815 176.870 -0.018 0.000 1.133 90 L CA -0.274 54.556 54.840 -0.017 0.000 0.880 90 L CB -0.266 41.773 42.059 -0.033 0.000 1.033 90 L HN -0.117 nan 8.230 nan 0.000 0.450 91 F N 1.732 121.622 119.950 -0.100 0.000 2.043 91 F HA -0.307 4.220 4.527 0.000 0.000 0.297 91 F C 2.340 178.044 175.800 -0.160 0.000 1.121 91 F CA 1.829 59.746 58.000 -0.138 0.000 1.199 91 F CB -0.416 38.511 39.000 -0.122 0.000 0.968 91 F HN 0.144 nan 8.300 nan 0.000 0.478 92 N N 0.622 119.026 118.700 -0.493 0.000 2.104 92 N HA -0.166 4.574 4.740 0.000 0.000 0.190 92 N C 1.980 177.264 175.510 -0.376 0.000 1.024 92 N CA 2.410 55.144 53.050 -0.526 0.000 0.853 92 N CB -0.443 37.928 38.487 -0.194 0.000 1.008 92 N HN 0.439 nan 8.380 nan 0.000 0.424 93 V N -1.640 118.132 119.914 -0.235 0.000 3.041 93 V HA 0.102 4.222 4.120 0.000 0.000 0.260 93 V C 1.256 177.242 176.094 -0.180 0.000 1.105 93 V CA 1.208 63.409 62.300 -0.165 0.000 1.125 93 V CB -0.192 31.572 31.823 -0.098 0.000 0.730 93 V HN 0.134 nan 8.190 nan 0.000 0.479 94 N N 0.617 119.173 118.700 -0.239 0.000 2.348 94 N HA 0.326 5.066 4.740 0.000 0.000 0.183 94 N C 1.867 177.220 175.510 -0.262 0.000 1.094 94 N CA 1.073 54.008 53.050 -0.193 0.000 0.885 94 N CB 0.589 39.001 38.487 -0.124 0.000 1.065 94 N HN 0.507 nan 8.380 nan 0.000 0.472 95 A N 1.062 123.575 122.820 -0.511 0.000 1.873 95 A HA -0.098 4.222 4.320 0.000 0.000 0.218 95 A C 2.282 179.670 177.584 -0.327 0.000 1.193 95 A CA 2.226 53.847 52.037 -0.693 0.000 0.629 95 A CB -1.282 16.740 19.000 -1.631 0.000 0.826 95 A HN 0.315 nan 8.150 nan 0.000 0.447 96 G N -0.298 108.396 108.800 -0.176 0.000 2.422 96 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 96 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 96 G C 1.507 176.423 174.900 0.027 0.000 1.146 96 G CA 1.068 46.197 45.100 0.047 0.000 0.769 96 G HN 0.522 nan 8.290 nan 0.000 0.547 97 I N 0.369 120.926 120.570 -0.022 0.000 2.179 97 I HA -0.152 4.018 4.170 0.000 0.000 0.242 97 I C 2.752 178.880 176.117 0.019 0.000 1.088 97 I CA 0.502 61.806 61.300 0.006 0.000 1.357 97 I CB -0.570 37.427 38.000 -0.005 0.000 1.051 97 I HN 0.002 nan 8.210 nan 0.000 0.409 98 V N 1.369 121.281 119.914 -0.004 0.000 2.252 98 V HA -0.359 3.762 4.120 0.000 0.000 0.249 98 V C 2.623 178.747 176.094 0.048 0.000 1.056 98 V CA 2.339 64.648 62.300 0.014 0.000 1.022 98 V CB -0.783 31.035 31.823 -0.009 0.000 0.641 98 V HN 0.446 nan 8.190 nan 0.000 0.445 99 K N 0.362 120.815 120.400 0.089 0.000 2.032 99 K HA -0.282 4.038 4.320 0.000 0.000 0.209 99 K C 2.207 178.854 176.600 0.078 0.000 1.048 99 K CA 2.117 58.485 56.287 0.135 0.000 0.927 99 K CB -0.388 32.270 32.500 0.263 0.000 0.712 99 K HN 0.515 nan 8.250 nan 0.000 0.441 100 N N 0.935 119.674 118.700 0.065 0.000 2.084 100 N HA -0.168 4.572 4.740 0.000 0.000 0.190 100 N C 1.958 177.478 175.510 0.017 0.000 1.030 100 N CA 1.397 54.471 53.050 0.039 0.000 0.849 100 N CB -0.123 38.388 38.487 0.041 0.000 1.012 100 N HN 0.239 nan 8.380 nan 0.000 0.423 101 L N 0.631 121.866 121.223 0.020 0.000 1.994 101 L HA -0.142 4.199 4.340 0.000 0.000 0.208 101 L C 2.522 179.388 176.870 -0.006 0.000 1.071 101 L CA 0.951 55.788 54.840 -0.005 0.000 0.745 101 L CB -0.583 41.488 42.059 0.020 0.000 0.892 101 L HN -0.008 nan 8.230 nan 0.000 0.431 102 V N -0.429 119.496 119.914 0.019 0.000 2.568 102 V HA -0.285 3.835 4.120 0.000 0.000 0.253 102 V C 2.432 178.537 176.094 0.018 0.000 1.072 102 V CA 1.538 63.854 62.300 0.026 0.000 1.084 102 V CB -0.569 31.277 31.823 0.039 0.000 0.676 102 V HN 0.518 nan 8.190 nan 0.000 0.469 103 Q N -0.673 119.134 119.800 0.012 0.000 2.123 103 Q HA -0.197 4.143 4.340 0.000 0.000 0.199 103 Q C 2.356 178.350 176.000 -0.009 0.000 0.966 103 Q CA 1.293 57.100 55.803 0.006 0.000 0.845 103 Q CB -0.129 28.613 28.738 0.007 0.000 0.907 103 Q HN 0.695 nan 8.270 nan 0.000 0.439 104 Q N -0.035 119.748 119.800 -0.028 0.000 2.119 104 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 104 Q C 2.216 178.187 176.000 -0.048 0.000 0.972 104 Q CA 1.125 56.896 55.803 -0.054 0.000 0.847 104 Q CB 0.034 28.711 28.738 -0.102 0.000 0.903 104 Q HN 0.174 nan 8.270 nan 0.000 0.433 105 V N 1.021 120.916 119.914 -0.033 0.000 2.343 105 V HA -0.299 3.821 4.120 0.000 0.000 0.247 105 V C 2.262 178.359 176.094 0.005 0.000 1.051 105 V CA 1.876 64.168 62.300 -0.012 0.000 1.036 105 V CB -0.888 30.944 31.823 0.015 0.000 0.654 105 V HN 0.408 nan 8.190 nan 0.000 0.451 106 A N -0.350 122.478 122.820 0.013 0.000 1.902 106 A HA -0.185 4.135 4.320 0.000 0.000 0.217 106 A C 2.265 179.855 177.584 0.010 0.000 1.181 106 A CA 1.586 53.636 52.037 0.023 0.000 0.623 106 A CB -0.328 18.688 19.000 0.027 0.000 0.818 106 A HN 0.446 nan 8.150 nan 0.000 0.443 107 K N -0.654 119.744 120.400 -0.003 0.000 2.116 107 K HA -0.013 4.307 4.320 0.000 0.000 0.203 107 K C 1.846 178.438 176.600 -0.014 0.000 1.052 107 K CA 1.701 57.983 56.287 -0.009 0.000 0.952 107 K CB -0.708 31.782 32.500 -0.016 0.000 0.729 107 K HN 0.522 nan 8.250 nan 0.000 0.446 108 T N 0.339 114.879 114.554 -0.023 0.000 2.983 108 T HA -0.020 4.330 4.350 0.000 0.000 0.250 108 T C 1.358 176.048 174.700 -0.018 0.000 1.037 108 T CA 0.833 62.914 62.100 -0.030 0.000 1.142 108 T CB -0.051 68.783 68.868 -0.055 0.000 0.876 108 T HN 0.416 nan 8.240 nan 0.000 0.455 109 C N 1.473 120.769 119.300 -0.007 0.000 3.482 109 C HA 0.470 4.930 4.460 0.000 0.000 0.208 109 C C -1.747 173.257 174.990 0.023 0.000 1.306 109 C CA -1.891 57.130 59.018 0.006 0.000 1.254 109 C CB 0.316 28.058 27.740 0.003 0.000 1.832 109 C HN 0.173 nan 8.230 nan 0.000 0.554 110 P HA -0.150 nan 4.420 nan 0.000 0.219 110 P C 1.241 178.571 177.300 0.050 0.000 1.146 110 P CA 1.662 64.787 63.100 0.042 0.000 0.808 110 P CB 0.242 31.964 31.700 0.036 0.000 0.779 111 K N -0.461 119.962 120.400 0.040 0.000 2.365 111 K HA 0.194 4.514 4.320 0.000 0.000 0.197 111 K C 1.300 177.933 176.600 0.055 0.000 1.042 111 K CA -0.051 56.260 56.287 0.041 0.000 0.987 111 K CB -0.093 32.425 32.500 0.029 0.000 0.779 111 K HN 0.082 nan 8.250 nan 0.000 0.484 112 A N 1.188 124.044 122.820 0.058 0.000 2.492 112 A HA 0.033 4.353 4.320 0.000 0.000 0.236 112 A C 0.121 177.774 177.584 0.115 0.000 1.078 112 A CA -0.192 51.889 52.037 0.072 0.000 0.773 112 A CB 0.150 19.186 19.000 0.060 0.000 1.023 112 A HN 0.316 nan 8.150 nan 0.000 0.504 113 C N 1.193 120.576 119.300 0.139 0.000 2.452 113 C HA 0.536 4.996 4.460 0.000 0.000 0.379 113 C C 0.293 175.428 174.990 0.242 0.000 1.275 113 C CA -0.079 59.087 59.018 0.248 0.000 2.056 113 C CB -0.981 26.902 27.740 0.239 0.000 2.506 113 C HN 0.592 nan 8.230 nan 0.000 0.560 114 I N 2.852 123.627 120.570 0.342 0.000 2.389 114 I HA 0.491 4.661 4.170 0.000 0.000 0.288 114 I C 0.672 177.004 176.117 0.358 0.000 0.999 114 I CA 0.202 61.670 61.300 0.279 0.000 1.129 114 I CB 1.285 39.414 38.000 0.216 0.000 1.288 114 I HN 0.794 nan 8.210 nan 0.000 0.444 115 G N 7.348 116.293 108.800 0.242 0.000 2.437 115 G HA2 0.585 4.545 3.960 0.000 0.000 0.315 115 G HA3 0.585 4.545 3.960 0.000 0.000 0.315 115 G C -0.547 174.401 174.900 0.081 0.000 1.210 115 G CA -0.350 44.863 45.100 0.188 0.000 0.943 115 G HN 0.323 nan 8.290 nan 0.000 0.471 116 I N 3.880 124.481 120.570 0.052 0.000 2.304 116 I HA 0.275 4.445 4.170 0.000 0.000 0.291 116 I C 0.829 176.921 176.117 -0.043 0.000 1.018 116 I CA -0.544 60.765 61.300 0.015 0.000 1.260 116 I CB 1.253 39.266 38.000 0.021 0.000 1.390 116 I HN 0.466 nan 8.210 nan 0.000 0.475 117 I N 3.460 124.008 120.570 -0.035 0.000 3.081 117 I HA -0.028 4.142 4.170 0.000 0.000 0.274 117 I C 0.894 176.997 176.117 -0.023 0.000 1.178 117 I CA 0.463 61.733 61.300 -0.049 0.000 1.460 117 I CB 0.109 38.086 38.000 -0.038 0.000 1.137 117 I HN 0.477 nan 8.210 nan 0.000 0.443 118 T N 3.523 118.067 114.554 -0.017 0.000 2.750 118 T HA -0.044 4.306 4.350 0.000 0.000 0.277 118 T C 0.306 174.988 174.700 -0.031 0.000 0.996 118 T CA 0.196 62.284 62.100 -0.020 0.000 1.195 118 T CB -0.361 68.497 68.868 -0.017 0.000 0.963 118 T HN 0.143 nan 8.240 nan 0.000 0.516 119 N N 4.065 122.743 118.700 -0.037 0.000 2.445 119 N HA 0.256 4.996 4.740 0.000 0.000 0.264 119 N C -2.565 172.917 175.510 -0.046 0.000 1.227 119 N CA -1.805 51.211 53.050 -0.057 0.000 0.963 119 N CB 0.564 39.002 38.487 -0.082 0.000 1.188 119 N HN 0.281 nan 8.380 nan 0.000 0.491 120 P HA 0.099 nan 4.420 nan 0.000 0.280 120 P C 1.004 178.245 177.300 -0.099 0.000 1.300 120 P CA -0.180 62.869 63.100 -0.085 0.000 0.785 120 P CB 0.613 32.269 31.700 -0.073 0.000 0.874 121 V N 3.275 123.118 119.914 -0.120 0.000 2.370 121 V HA -0.327 3.793 4.120 0.000 0.000 0.252 121 V C 2.006 177.946 176.094 -0.257 0.000 1.068 121 V CA 2.024 64.234 62.300 -0.149 0.000 1.061 121 V CB -1.091 30.657 31.823 -0.126 0.000 0.656 121 V HN 0.507 nan 8.190 nan 0.000 0.455 122 N N -0.067 118.427 118.700 -0.343 0.000 2.137 122 N HA -0.155 4.585 4.740 0.000 0.000 0.190 122 N C 1.825 177.308 175.510 -0.044 0.000 1.017 122 N CA 2.136 54.997 53.050 -0.315 0.000 0.859 122 N CB -0.509 37.873 38.487 -0.175 0.000 1.002 122 N HN 0.532 nan 8.380 nan 0.000 0.428 123 T N -0.843 113.668 114.554 -0.073 0.000 3.021 123 T HA -0.018 4.332 4.350 0.000 0.000 0.245 123 T C 2.012 176.689 174.700 -0.039 0.000 1.028 123 T CA 1.355 63.423 62.100 -0.053 0.000 1.139 123 T CB -0.408 68.409 68.868 -0.086 0.000 0.884 123 T HN 0.482 nan 8.240 nan 0.000 0.457 124 T N 1.009 115.540 114.554 -0.037 0.000 2.881 124 T HA -0.050 4.301 4.350 0.000 0.000 0.270 124 T C 1.992 176.656 174.700 -0.060 0.000 1.068 124 T CA 0.718 62.799 62.100 -0.031 0.000 1.131 124 T CB -0.863 67.987 68.868 -0.031 0.000 0.871 124 T HN 0.145 nan 8.240 nan 0.000 0.479 125 V N 1.927 121.776 119.914 -0.107 0.000 2.358 125 V HA -0.010 4.111 4.120 0.000 0.000 0.246 125 V C 3.239 179.106 176.094 -0.379 0.000 1.047 125 V CA 1.442 63.628 62.300 -0.189 0.000 1.035 125 V CB -1.367 30.369 31.823 -0.145 0.000 0.658 125 V HN 0.679 nan 8.190 nan 0.000 0.452 126 A N 0.038 122.599 122.820 -0.432 0.000 1.940 126 A HA -0.189 4.131 4.320 0.000 0.000 0.219 126 A C 2.166 179.724 177.584 -0.045 0.000 1.176 126 A CA 1.932 53.804 52.037 -0.274 0.000 0.631 126 A CB -0.530 18.445 19.000 -0.042 0.000 0.814 126 A HN 0.519 nan 8.150 nan 0.000 0.446 127 I N -0.327 120.245 120.570 0.003 0.000 2.179 127 I HA -0.281 3.889 4.170 0.000 0.000 0.242 127 I C 3.013 179.160 176.117 0.049 0.000 1.088 127 I CA 1.045 62.408 61.300 0.104 0.000 1.357 127 I CB -0.481 37.609 38.000 0.150 0.000 1.051 127 I HN 0.359 nan 8.210 nan 0.000 0.409 128 A N 0.972 123.791 122.820 -0.001 0.000 1.892 128 A HA -0.250 4.071 4.320 0.000 0.000 0.218 128 A C 2.556 180.094 177.584 -0.076 0.000 1.188 128 A CA 2.242 54.274 52.037 -0.009 0.000 0.631 128 A CB -0.971 18.032 19.000 0.004 0.000 0.822 128 A HN 0.457 nan 8.150 nan 0.000 0.447 129 A N -0.430 122.294 122.820 -0.160 0.000 1.851 129 A HA -0.193 4.127 4.320 0.000 0.000 0.216 129 A C 1.923 179.242 177.584 -0.442 0.000 1.195 129 A CA 1.846 53.594 52.037 -0.482 0.000 0.622 129 A CB -0.625 18.176 19.000 -0.331 0.000 0.831 129 A HN 0.461 nan 8.150 nan 0.000 0.444 130 E N -0.103 119.983 120.200 -0.191 0.000 2.097 130 E HA -0.160 4.190 4.350 0.000 0.000 0.196 130 E C 2.198 178.755 176.600 -0.072 0.000 1.000 130 E CA 1.442 57.783 56.400 -0.098 0.000 0.804 130 E CB -0.862 28.835 29.700 -0.005 0.000 0.740 130 E HN 0.400 nan 8.360 nan 0.000 0.454 131 V N 1.311 121.199 119.914 -0.044 0.000 2.343 131 V HA -0.240 3.881 4.120 0.000 0.000 0.247 131 V C 2.529 178.610 176.094 -0.021 0.000 1.051 131 V CA 1.437 63.729 62.300 -0.013 0.000 1.036 131 V CB -0.529 31.305 31.823 0.019 0.000 0.654 131 V HN 0.170 nan 8.190 nan 0.000 0.451 132 L N -0.434 120.760 121.223 -0.049 0.000 2.056 132 L HA -0.161 4.179 4.340 0.000 0.000 0.207 132 L C 2.565 179.458 176.870 0.038 0.000 1.078 132 L CA 1.610 56.460 54.840 0.016 0.000 0.749 132 L CB -0.651 41.458 42.059 0.083 0.000 0.901 132 L HN 0.291 nan 8.230 nan 0.000 0.433 133 K N 0.401 120.775 120.400 -0.043 0.000 2.032 133 K HA -0.197 4.123 4.320 0.000 0.000 0.209 133 K C 2.105 178.722 176.600 0.029 0.000 1.048 133 K CA 1.388 57.694 56.287 0.031 0.000 0.927 133 K CB -0.222 32.262 32.500 -0.027 0.000 0.712 133 K HN 0.238 nan 8.250 nan 0.000 0.441 134 K N 0.706 121.107 120.400 0.001 0.000 2.097 134 K HA -0.058 4.262 4.320 0.000 0.000 0.206 134 K C 2.089 178.697 176.600 0.014 0.000 1.049 134 K CA 1.150 57.440 56.287 0.005 0.000 0.933 134 K CB -0.102 32.393 32.500 -0.008 0.000 0.717 134 K HN 0.155 nan 8.250 nan 0.000 0.442 135 A N 0.619 123.451 122.820 0.020 0.000 2.209 135 A HA 0.103 4.423 4.320 0.000 0.000 0.212 135 A C 1.246 178.851 177.584 0.034 0.000 1.158 135 A CA 0.865 52.917 52.037 0.024 0.000 0.742 135 A CB -0.535 18.481 19.000 0.027 0.000 0.790 135 A HN 0.414 nan 8.150 nan 0.000 0.472 136 G N -1.913 106.915 108.800 0.046 0.000 2.272 136 G HA2 -0.113 3.847 3.960 0.000 0.000 0.280 136 G HA3 -0.113 3.847 3.960 0.000 0.000 0.280 136 G C 0.321 175.260 174.900 0.067 0.000 1.067 136 G CA 0.396 45.529 45.100 0.054 0.000 0.902 136 G HN 1.275 nan 8.290 nan 0.000 0.500 137 V N -0.224 119.748 119.914 0.097 0.000 3.399 137 V HA 0.365 4.485 4.120 0.000 0.000 0.357 137 V C 0.154 176.343 176.094 0.159 0.000 1.480 137 V CA -0.576 61.783 62.300 0.098 0.000 1.263 137 V CB -0.291 31.575 31.823 0.071 0.000 1.103 137 V HN 0.637 nan 8.190 nan 0.000 0.533 138 Y N 2.074 122.389 120.300 0.025 0.000 2.436 138 Y HA 0.456 5.006 4.550 0.000 0.000 0.336 138 Y C -0.042 175.870 175.900 0.021 0.000 1.049 138 Y CA -0.378 57.740 58.100 0.031 0.000 1.294 138 Y CB 0.744 39.227 38.460 0.039 0.000 1.179 138 Y HN 0.331 nan 8.280 nan 0.000 0.520 139 D N 6.096 126.342 120.400 -0.256 0.000 2.462 139 D HA 0.141 4.781 4.640 0.000 0.000 0.245 139 D C 0.259 176.202 176.300 -0.594 0.000 1.122 139 D CA -0.536 53.245 54.000 -0.366 0.000 0.864 139 D CB 1.038 41.763 40.800 -0.125 0.000 1.098 139 D HN 0.773 nan 8.370 nan 0.000 0.541 140 K N 1.976 121.885 120.400 -0.819 0.000 2.574 140 K HA 0.028 4.348 4.320 0.000 0.000 0.193 140 K C 0.508 176.917 176.600 -0.318 0.000 1.035 140 K CA 0.508 56.446 56.287 -0.583 0.000 0.982 140 K CB 0.270 32.504 32.500 -0.444 0.000 0.795 140 K HN 0.061 nan 8.250 nan 0.000 0.491 141 N N 1.104 119.641 118.700 -0.272 0.000 2.299 141 N HA 0.033 4.773 4.740 0.000 0.000 0.187 141 N C 0.364 175.726 175.510 -0.247 0.000 1.099 141 N CA 0.470 53.385 53.050 -0.225 0.000 0.867 141 N CB 0.552 38.970 38.487 -0.114 0.000 0.974 141 N HN 0.307 nan 8.380 nan 0.000 0.477 142 K N 0.291 120.578 120.400 -0.188 0.000 2.414 142 K HA 0.191 4.511 4.320 0.000 0.000 0.204 142 K C -0.490 176.153 176.600 0.072 0.000 1.026 142 K CA -0.200 56.092 56.287 0.008 0.000 1.108 142 K CB 0.863 33.410 32.500 0.077 0.000 0.855 142 K HN -0.065 nan 8.250 nan 0.000 0.517 143 L N 0.934 122.067 121.223 -0.149 0.000 2.343 143 L HA 0.513 4.853 4.340 0.000 0.000 0.278 143 L C -1.611 175.236 176.870 -0.038 0.000 0.996 143 L CA -0.565 54.334 54.840 0.100 0.000 0.831 143 L CB 0.659 42.876 42.059 0.262 0.000 1.232 143 L HN -0.158 nan 8.230 nan 0.000 0.413 144 F N 2.431 122.488 119.950 0.178 0.000 2.576 144 F HA 0.765 5.292 4.527 0.000 0.000 0.313 144 F C 0.738 176.571 175.800 0.054 0.000 1.078 144 F CA -1.259 56.838 58.000 0.162 0.000 0.921 144 F CB 1.995 41.150 39.000 0.258 0.000 1.232 144 F HN 0.556 nan 8.300 nan 0.000 0.459 145 G N 1.379 110.337 108.800 0.262 0.000 2.356 145 G HA2 0.494 4.454 3.960 0.000 0.000 0.312 145 G HA3 0.494 4.454 3.960 0.000 0.000 0.312 145 G C -0.866 173.954 174.900 -0.133 0.000 1.096 145 G CA -0.611 44.536 45.100 0.078 0.000 0.950 145 G HN 0.507 nan 8.290 nan 0.000 0.428 146 V N 3.142 122.846 119.914 -0.351 0.000 2.434 146 V HA 0.118 4.239 4.120 0.000 0.000 0.281 146 V C 1.441 177.261 176.094 -0.456 0.000 1.005 146 V CA 1.020 62.952 62.300 -0.614 0.000 1.089 146 V CB 0.337 31.779 31.823 -0.636 0.000 0.978 146 V HN 0.915 nan 8.190 nan 0.000 0.474 147 T N -0.869 113.426 114.554 -0.431 0.000 3.132 147 T HA 0.001 4.351 4.350 0.000 0.000 0.274 147 T C 1.422 175.900 174.700 -0.370 0.000 1.011 147 T CA 0.297 62.080 62.100 -0.529 0.000 0.899 147 T CB 0.142 68.787 68.868 -0.371 0.000 1.089 147 T HN 0.538 nan 8.240 nan 0.000 0.543 148 T N 2.650 117.047 114.554 -0.263 0.000 2.778 148 T HA -0.098 4.252 4.350 0.000 0.000 0.269 148 T C 1.615 176.237 174.700 -0.130 0.000 1.050 148 T CA 1.255 63.279 62.100 -0.127 0.000 1.137 148 T CB -0.456 68.391 68.868 -0.035 0.000 0.860 148 T HN 0.263 nan 8.240 nan 0.000 0.468 149 L N 1.663 122.781 121.223 -0.174 0.000 2.191 149 L HA -0.080 4.260 4.340 0.000 0.000 0.212 149 L C 1.681 178.490 176.870 -0.102 0.000 1.103 149 L CA 1.728 56.498 54.840 -0.117 0.000 0.769 149 L CB -0.663 41.348 42.059 -0.080 0.000 0.908 149 L HN 0.139 nan 8.230 nan 0.000 0.438 150 D N -0.578 119.741 120.400 -0.135 0.000 2.183 150 D HA -0.125 4.515 4.640 0.000 0.000 0.203 150 D C 2.249 178.507 176.300 -0.070 0.000 0.969 150 D CA 1.000 54.961 54.000 -0.066 0.000 0.842 150 D CB 0.173 40.934 40.800 -0.066 0.000 0.957 150 D HN 0.326 nan 8.370 nan 0.000 0.484 151 I N 2.012 122.534 120.570 -0.080 0.000 2.110 151 I HA -0.200 3.970 4.170 0.000 0.000 0.236 151 I C 2.855 178.925 176.117 -0.077 0.000 1.068 151 I CA 0.780 62.045 61.300 -0.058 0.000 1.333 151 I CB -1.191 36.786 38.000 -0.038 0.000 1.054 151 I HN 0.040 nan 8.210 nan 0.000 0.402 152 I N -0.491 120.027 120.570 -0.087 0.000 2.264 152 I HA -0.302 3.868 4.170 0.000 0.000 0.248 152 I C 2.748 178.744 176.117 -0.202 0.000 1.111 152 I CA 1.628 62.861 61.300 -0.111 0.000 1.382 152 I CB -0.898 37.049 38.000 -0.089 0.000 1.060 152 I HN 0.117 nan 8.210 nan 0.000 0.418 153 C N 1.124 120.274 119.300 -0.249 0.000 2.425 153 C HA -0.099 4.361 4.460 0.000 0.000 0.277 153 C C 3.196 177.826 174.990 -0.601 0.000 1.280 153 C CA 1.534 60.240 59.018 -0.519 0.000 1.744 153 C CB -1.170 26.356 27.740 -0.356 0.000 1.989 153 C HN 0.652 nan 8.230 nan 0.000 0.491 154 S N 1.632 117.194 115.700 -0.230 0.000 2.355 154 S HA -0.132 4.338 4.470 0.000 0.000 0.222 154 S C 1.607 176.166 174.600 -0.067 0.000 1.031 154 S CA 1.321 59.475 58.200 -0.078 0.000 0.993 154 S CB -0.412 62.780 63.200 -0.014 0.000 0.859 154 S HN 0.646 nan 8.310 nan 0.000 0.453 155 N N 1.212 119.863 118.700 -0.081 0.000 2.289 155 N HA -0.047 4.693 4.740 0.000 0.000 0.184 155 N C 1.634 177.112 175.510 -0.054 0.000 1.016 155 N CA 1.213 54.241 53.050 -0.037 0.000 0.872 155 N CB -0.823 37.642 38.487 -0.035 0.000 0.973 155 N HN 0.353 nan 8.380 nan 0.000 0.433 156 T N 0.873 115.325 114.554 -0.171 0.000 2.770 156 T HA 0.030 4.380 4.350 0.000 0.000 0.258 156 T C 1.508 176.196 174.700 -0.021 0.000 1.039 156 T CA 0.660 62.663 62.100 -0.162 0.000 1.143 156 T CB -0.280 68.394 68.868 -0.324 0.000 0.866 156 T HN 0.043 nan 8.240 nan 0.000 0.428 157 F N 1.421 121.382 119.950 0.017 0.000 2.126 157 F HA -0.054 4.473 4.527 0.000 0.000 0.299 157 F C 2.540 178.361 175.800 0.035 0.000 1.096 157 F CA -0.167 57.842 58.000 0.015 0.000 1.255 157 F CB -1.601 37.397 39.000 -0.005 0.000 0.997 157 F HN -0.037 nan 8.300 nan 0.000 0.479 158 V N 0.103 120.147 119.914 0.218 0.000 2.343 158 V HA -0.303 3.817 4.120 0.000 0.000 0.247 158 V C 2.607 178.818 176.094 0.195 0.000 1.051 158 V CA 1.799 64.228 62.300 0.215 0.000 1.036 158 V CB -1.371 30.580 31.823 0.213 0.000 0.654 158 V HN 0.363 nan 8.190 nan 0.000 0.451 159 A N -0.356 122.543 122.820 0.131 0.000 1.873 159 A HA -0.238 4.082 4.320 0.000 0.000 0.215 159 A C 2.331 179.972 177.584 0.096 0.000 1.186 159 A CA 1.728 53.823 52.037 0.096 0.000 0.616 159 A CB -0.515 18.520 19.000 0.059 0.000 0.823 159 A HN 0.623 nan 8.150 nan 0.000 0.442 160 E N -0.146 120.121 120.200 0.112 0.000 2.085 160 E HA -0.204 4.146 4.350 0.000 0.000 0.194 160 E C 1.974 178.633 176.600 0.098 0.000 0.994 160 E CA 1.336 57.797 56.400 0.103 0.000 0.801 160 E CB -0.215 29.566 29.700 0.134 0.000 0.743 160 E HN 0.600 nan 8.360 nan 0.000 0.453 161 L N 0.603 121.901 121.223 0.125 0.000 2.023 161 L HA -0.105 4.236 4.340 0.000 0.000 0.205 161 L C 2.082 179.020 176.870 0.112 0.000 1.073 161 L CA 1.217 56.129 54.840 0.120 0.000 0.745 161 L CB -0.038 42.115 42.059 0.156 0.000 0.900 161 L HN -0.008 nan 8.230 nan 0.000 0.435 162 K N 0.185 120.663 120.400 0.130 0.000 2.458 162 K HA 0.135 4.455 4.320 0.000 0.000 0.194 162 K C 0.998 177.626 176.600 0.048 0.000 1.024 162 K CA 0.758 57.093 56.287 0.081 0.000 1.108 162 K CB 0.061 32.604 32.500 0.072 0.000 0.846 162 K HN 0.502 nan 8.250 nan 0.000 0.518 163 G N 2.390 111.222 108.800 0.054 0.000 2.203 163 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 163 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 163 G C 0.049 174.967 174.900 0.030 0.000 1.012 163 G CA 0.447 45.569 45.100 0.037 0.000 0.749 163 G HN 0.168 nan 8.290 nan 0.000 0.512 164 K N -0.233 120.189 120.400 0.038 0.000 2.090 164 K HA 0.377 4.697 4.320 0.000 0.000 0.249 164 K C 0.541 177.158 176.600 0.028 0.000 0.995 164 K CA -0.611 55.694 56.287 0.029 0.000 0.914 164 K CB 0.554 33.074 32.500 0.033 0.000 1.057 164 K HN 0.171 nan 8.250 nan 0.000 0.462 165 Q N 1.637 121.450 119.800 0.020 0.000 2.296 165 Q HA 0.125 4.465 4.340 0.000 0.000 0.263 165 Q C -1.818 174.192 176.000 0.017 0.000 1.026 165 Q CA -1.930 53.883 55.803 0.017 0.000 0.912 165 Q CB 0.274 29.019 28.738 0.011 0.000 1.198 165 Q HN 0.259 nan 8.270 nan 0.000 0.407 166 P HA -0.230 nan 4.420 nan 0.000 0.219 166 P C 1.085 178.387 177.300 0.003 0.000 1.158 166 P CA 1.999 65.104 63.100 0.008 0.000 0.895 166 P CB 0.212 31.913 31.700 0.001 0.000 0.792 167 G N -0.952 107.850 108.800 0.003 0.000 2.598 167 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 167 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 167 G C 1.144 176.047 174.900 0.005 0.000 1.131 167 G CA 0.305 45.406 45.100 0.001 0.000 0.785 167 G HN 0.344 nan 8.290 nan 0.000 0.539 168 E N -0.629 119.576 120.200 0.009 0.000 2.474 168 E HA 0.153 4.503 4.350 0.000 0.000 0.195 168 E C -0.119 176.492 176.600 0.018 0.000 1.039 168 E CA -0.250 56.157 56.400 0.012 0.000 0.881 168 E CB 0.989 30.696 29.700 0.012 0.000 0.970 168 E HN 0.216 nan 8.360 nan 0.000 0.486 169 V N 1.707 121.635 119.914 0.022 0.000 2.483 169 V HA 0.285 4.405 4.120 0.000 0.000 0.295 169 V C 0.043 176.154 176.094 0.029 0.000 1.035 169 V CA -0.580 61.741 62.300 0.035 0.000 0.896 169 V CB 1.797 33.651 31.823 0.051 0.000 0.986 169 V HN 0.008 nan 8.190 nan 0.000 0.447 170 E N 2.811 123.034 120.200 0.038 0.000 2.621 170 E HA 0.268 4.618 4.350 0.000 0.000 0.263 170 E C -1.043 175.584 176.600 0.045 0.000 1.033 170 E CA -0.225 56.194 56.400 0.031 0.000 0.778 170 E CB 1.895 31.610 29.700 0.026 0.000 1.426 170 E HN 0.598 nan 8.360 nan 0.000 0.394 171 V N 3.094 123.036 119.914 0.046 0.000 2.509 171 V HA 0.655 4.775 4.120 0.000 0.000 0.284 171 V C -2.435 173.682 176.094 0.038 0.000 1.047 171 V CA -1.746 60.589 62.300 0.059 0.000 0.952 171 V CB 1.457 33.324 31.823 0.072 0.000 0.988 171 V HN 0.313 nan 8.190 nan 0.000 0.469 172 P HA 0.463 nan 4.420 nan 0.000 0.286 172 P C -1.223 176.087 177.300 0.017 0.000 1.261 172 P CA -0.379 62.740 63.100 0.032 0.000 0.821 172 P CB 1.805 33.531 31.700 0.043 0.000 1.013 173 V N 3.801 123.714 119.914 -0.003 0.000 2.623 173 V HA 0.444 4.564 4.120 0.000 0.000 0.304 173 V C 0.447 176.504 176.094 -0.062 0.000 1.054 173 V CA -0.571 61.712 62.300 -0.027 0.000 0.882 173 V CB 1.578 33.379 31.823 -0.036 0.000 1.002 173 V HN 0.493 nan 8.190 nan 0.000 0.424 174 I N 1.389 121.902 120.570 -0.095 0.000 3.170 174 I HA 1.091 5.261 4.170 0.000 0.000 0.312 174 I C 0.750 176.652 176.117 -0.358 0.000 1.085 174 I CA -0.126 61.039 61.300 -0.225 0.000 0.999 174 I CB 2.107 40.032 38.000 -0.125 0.000 1.233 174 I HN 0.894 nan 8.210 nan 0.000 0.467 175 G N 1.284 109.569 108.800 -0.860 0.000 2.952 175 G HA2 0.278 4.239 3.960 0.000 0.000 0.226 175 G HA3 0.278 4.239 3.960 0.000 0.000 0.226 175 G C -0.126 174.541 174.900 -0.390 0.000 1.462 175 G CA -0.159 44.516 45.100 -0.707 0.000 1.157 175 G HN 1.502 nan 8.290 nan 0.000 0.544 176 G N -1.691 107.020 108.800 -0.149 0.000 2.866 176 G HA2 0.560 4.520 3.960 0.000 0.000 0.289 176 G HA3 0.560 4.520 3.960 0.000 0.000 0.289 176 G C -1.324 173.503 174.900 -0.120 0.000 1.396 176 G CA 0.373 45.395 45.100 -0.131 0.000 0.848 176 G HN 1.188 nan 8.290 nan 0.000 0.515 177 H N 0.033 118.898 119.070 -0.342 0.000 2.369 177 H HA 0.632 5.188 4.556 0.000 0.000 0.228 177 H C 0.154 175.376 175.328 -0.177 0.000 1.548 177 H CA -0.463 55.437 56.048 -0.247 0.000 1.275 177 H CB -0.315 29.274 29.762 -0.288 0.000 1.549 177 H HN 0.658 nan 8.280 nan 0.000 0.542 178 S N -0.844 114.765 115.700 -0.150 0.000 2.672 178 S HA 0.377 4.847 4.470 0.000 0.000 0.271 178 S C 1.504 176.048 174.600 -0.093 0.000 1.171 178 S CA -0.418 57.674 58.200 -0.181 0.000 0.817 178 S CB 0.632 63.744 63.200 -0.146 0.000 1.150 178 S HN 0.288 nan 8.310 nan 0.000 0.478 179 G N 0.220 108.971 108.800 -0.083 0.000 2.545 179 G HA2 -0.133 3.827 3.960 0.000 0.000 0.222 179 G HA3 -0.133 3.827 3.960 0.000 0.000 0.222 179 G C 1.015 175.900 174.900 -0.026 0.000 1.126 179 G CA 1.426 46.499 45.100 -0.045 0.000 0.754 179 G HN 0.945 nan 8.290 nan 0.000 0.583 180 V N 0.252 120.150 119.914 -0.026 0.000 3.556 180 V HA 0.108 4.229 4.120 0.000 0.000 0.287 180 V C 2.284 178.370 176.094 -0.014 0.000 1.422 180 V CA 1.449 63.740 62.300 -0.015 0.000 1.038 180 V CB 0.803 32.622 31.823 -0.008 0.000 0.850 180 V HN 0.577 nan 8.190 nan 0.000 0.437 181 T N -2.328 112.215 114.554 -0.018 0.000 3.122 181 T HA 0.372 4.723 4.350 0.000 0.000 0.250 181 T C 0.435 175.113 174.700 -0.037 0.000 1.067 181 T CA 0.069 62.162 62.100 -0.012 0.000 0.966 181 T CB -0.260 68.608 68.868 0.000 0.000 1.002 181 T HN 0.218 nan 8.240 nan 0.000 0.542 182 I N 2.332 122.885 120.570 -0.029 0.000 2.297 182 I HA 0.400 4.570 4.170 0.000 0.000 0.291 182 I C -0.902 175.195 176.117 -0.034 0.000 1.033 182 I CA -1.044 60.241 61.300 -0.026 0.000 1.253 182 I CB 1.462 39.473 38.000 0.017 0.000 1.396 182 I HN 0.116 nan 8.210 nan 0.000 0.476 183 L N 10.848 132.038 121.223 -0.056 0.000 2.318 183 L HA 0.609 4.950 4.340 0.000 0.000 0.277 183 L C -2.578 174.269 176.870 -0.038 0.000 1.008 183 L CA -2.200 52.604 54.840 -0.059 0.000 0.846 183 L CB 1.280 43.294 42.059 -0.074 0.000 1.220 183 L HN 0.240 nan 8.230 nan 0.000 0.423 184 P HA 0.167 nan 4.420 nan 0.000 0.297 184 P C -0.685 176.626 177.300 0.019 0.000 1.319 184 P CA -0.572 62.530 63.100 0.004 0.000 0.810 184 P CB 1.447 33.156 31.700 0.015 0.000 0.947 185 L N 4.766 126.008 121.223 0.031 0.000 2.416 185 L HA 0.116 4.457 4.340 0.000 0.000 0.243 185 L C 1.802 178.730 176.870 0.097 0.000 1.373 185 L CA 0.363 55.239 54.840 0.060 0.000 1.227 185 L CB -1.397 40.697 42.059 0.059 0.000 1.428 185 L HN 0.369 nan 8.230 nan 0.000 0.425 186 L N -0.129 121.149 121.223 0.092 0.000 2.349 186 L HA -0.208 4.132 4.340 0.000 0.000 0.220 186 L C 2.350 179.422 176.870 0.337 0.000 1.130 186 L CA 1.201 56.122 54.840 0.135 0.000 0.791 186 L CB -0.417 41.535 42.059 -0.177 0.000 0.918 186 L HN 0.745 nan 8.230 nan 0.000 0.444 187 S N -0.701 115.139 115.700 0.233 0.000 2.428 187 S HA -0.177 4.293 4.470 0.000 0.000 0.230 187 S C 1.604 176.298 174.600 0.156 0.000 1.014 187 S CA 0.444 58.770 58.200 0.209 0.000 0.957 187 S CB -0.177 63.117 63.200 0.156 0.000 0.784 187 S HN 0.545 nan 8.310 nan 0.000 0.499 188 Q N 1.022 120.905 119.800 0.138 0.000 2.322 188 Q HA 0.272 4.612 4.340 0.000 0.000 0.203 188 Q C -0.639 175.423 176.000 0.104 0.000 0.923 188 Q CA -0.151 55.714 55.803 0.102 0.000 0.949 188 Q CB 0.306 29.094 28.738 0.083 0.000 1.039 188 Q HN 0.360 nan 8.270 nan 0.000 0.496 189 V N 4.947 124.949 119.914 0.147 0.000 2.370 189 V HA 0.101 4.221 4.120 0.000 0.000 0.257 189 V C -1.797 174.333 176.094 0.060 0.000 1.064 189 V CA -1.426 60.953 62.300 0.131 0.000 0.975 189 V CB -0.068 31.895 31.823 0.233 0.000 1.067 189 V HN 0.169 nan 8.190 nan 0.000 0.485 190 P HA 0.168 nan 4.420 nan 0.000 0.261 190 P C 0.870 178.168 177.300 -0.003 0.000 1.203 190 P CA 1.315 64.425 63.100 0.017 0.000 0.767 190 P CB 0.931 32.645 31.700 0.022 0.000 0.785 191 G N 2.433 111.217 108.800 -0.027 0.000 2.491 191 G HA2 -0.181 3.779 3.960 0.000 0.000 0.203 191 G HA3 -0.181 3.779 3.960 0.000 0.000 0.203 191 G C -0.038 174.806 174.900 -0.094 0.000 1.052 191 G CA 0.043 45.116 45.100 -0.044 0.000 0.675 191 G HN 0.724 nan 8.290 nan 0.000 0.504 192 V N -0.870 118.953 119.914 -0.152 0.000 2.975 192 V HA 0.959 5.079 4.120 0.000 0.000 0.318 192 V C -0.002 175.813 176.094 -0.464 0.000 1.077 192 V CA -0.036 62.072 62.300 -0.319 0.000 1.000 192 V CB 1.791 33.352 31.823 -0.435 0.000 1.066 192 V HN 0.753 nan 8.190 nan 0.000 0.452 193 S N 1.452 116.811 115.700 -0.568 0.000 2.536 193 S HA 0.873 5.344 4.470 0.000 0.000 0.287 193 S C -1.204 173.039 174.600 -0.594 0.000 1.101 193 S CA -0.249 57.673 58.200 -0.462 0.000 0.950 193 S CB 1.403 64.491 63.200 -0.186 0.000 1.056 193 S HN 0.627 nan 8.310 nan 0.000 0.481 194 F N 0.886 120.845 119.950 0.015 0.000 2.598 194 F HA 0.630 5.157 4.527 0.000 0.000 0.327 194 F C 0.954 176.750 175.800 -0.007 0.000 1.057 194 F CA -0.866 57.138 58.000 0.006 0.000 0.957 194 F CB 1.355 40.361 39.000 0.011 0.000 1.278 194 F HN 0.516 nan 8.300 nan 0.000 0.484 195 T N -2.574 112.090 114.554 0.184 0.000 2.934 195 T HA 0.278 4.628 4.350 0.000 0.000 0.283 195 T C 0.904 175.621 174.700 0.029 0.000 1.005 195 T CA -0.451 61.695 62.100 0.076 0.000 1.041 195 T CB 1.649 70.542 68.868 0.041 0.000 1.042 195 T HN 0.645 nan 8.240 nan 0.000 0.505 196 E N 0.679 120.869 120.200 -0.016 0.000 2.136 196 E HA -0.272 4.078 4.350 0.000 0.000 0.208 196 E C 2.009 178.522 176.600 -0.145 0.000 1.035 196 E CA 2.011 58.356 56.400 -0.092 0.000 0.838 196 E CB -0.372 29.283 29.700 -0.075 0.000 0.748 196 E HN 0.754 nan 8.360 nan 0.000 0.459 197 Q N 0.475 120.224 119.800 -0.086 0.000 1.993 197 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 197 Q C 1.988 177.933 176.000 -0.091 0.000 0.984 197 Q CA 2.245 57.995 55.803 -0.088 0.000 0.837 197 Q CB -0.329 28.381 28.738 -0.047 0.000 0.902 197 Q HN 0.462 nan 8.270 nan 0.000 0.423 198 E N -0.779 119.399 120.200 -0.036 0.000 2.065 198 E HA -0.221 4.129 4.350 0.000 0.000 0.201 198 E C 1.981 178.509 176.600 -0.119 0.000 1.016 198 E CA 1.786 58.173 56.400 -0.021 0.000 0.818 198 E CB -0.317 29.452 29.700 0.115 0.000 0.749 198 E HN 0.190 nan 8.360 nan 0.000 0.453 199 V N 1.409 121.235 119.914 -0.147 0.000 2.380 199 V HA -0.323 3.797 4.120 0.000 0.000 0.251 199 V C 2.346 178.291 176.094 -0.247 0.000 1.063 199 V CA 1.885 64.045 62.300 -0.234 0.000 1.055 199 V CB -0.833 30.858 31.823 -0.221 0.000 0.657 199 V HN 0.356 nan 8.190 nan 0.000 0.455 200 A N -0.012 122.626 122.820 -0.305 0.000 1.858 200 A HA -0.258 4.063 4.320 0.000 0.000 0.216 200 A C 2.066 179.583 177.584 -0.112 0.000 1.190 200 A CA 2.073 53.955 52.037 -0.257 0.000 0.617 200 A CB -0.627 18.233 19.000 -0.233 0.000 0.827 200 A HN 0.606 nan 8.150 nan 0.000 0.443 201 D N -0.115 120.220 120.400 -0.108 0.000 2.097 201 D HA -0.110 4.530 4.640 0.000 0.000 0.197 201 D C 2.068 178.306 176.300 -0.103 0.000 0.984 201 D CA 1.154 55.099 54.000 -0.092 0.000 0.826 201 D CB -0.323 40.425 40.800 -0.087 0.000 0.973 201 D HN 0.398 nan 8.370 nan 0.000 0.460 202 L N 1.013 122.167 121.223 -0.115 0.000 2.012 202 L HA -0.191 4.149 4.340 0.000 0.000 0.210 202 L C 2.711 179.550 176.870 -0.052 0.000 1.073 202 L CA 1.268 56.040 54.840 -0.112 0.000 0.748 202 L CB -0.557 41.395 42.059 -0.179 0.000 0.891 202 L HN 0.054 nan 8.230 nan 0.000 0.431 203 T N -0.828 113.716 114.554 -0.016 0.000 2.684 203 T HA -0.268 4.082 4.350 0.000 0.000 0.267 203 T C 1.922 176.651 174.700 0.048 0.000 1.036 203 T CA 1.554 63.693 62.100 0.065 0.000 1.148 203 T CB -0.097 68.902 68.868 0.219 0.000 0.863 203 T HN 0.210 nan 8.240 nan 0.000 0.436 204 K N 0.521 120.934 120.400 0.021 0.000 2.002 204 K HA -0.046 4.274 4.320 0.000 0.000 0.209 204 K C 2.575 179.160 176.600 -0.026 0.000 1.048 204 K CA 1.131 57.420 56.287 0.003 0.000 0.930 204 K CB -0.123 32.368 32.500 -0.015 0.000 0.714 204 K HN 0.106 nan 8.250 nan 0.000 0.438 205 R N 0.826 121.274 120.500 -0.087 0.000 2.096 205 R HA -0.172 4.168 4.340 0.000 0.000 0.240 205 R C 2.153 178.429 176.300 -0.041 0.000 1.139 205 R CA 1.895 57.884 56.100 -0.185 0.000 0.952 205 R CB -0.344 29.701 30.300 -0.424 0.000 0.854 205 R HN 0.216 nan 8.270 nan 0.000 0.436 206 I N 0.447 121.073 120.570 0.093 0.000 2.286 206 I HA -0.275 3.895 4.170 0.000 0.000 0.248 206 I C 2.246 178.449 176.117 0.143 0.000 1.115 206 I CA 1.359 62.812 61.300 0.255 0.000 1.392 206 I CB -0.231 37.890 38.000 0.201 0.000 1.065 206 I HN 0.344 nan 8.210 nan 0.000 0.418 207 Q N 0.356 120.200 119.800 0.074 0.000 2.245 207 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 207 Q C 0.978 176.996 176.000 0.029 0.000 0.955 207 Q CA 1.055 56.884 55.803 0.044 0.000 0.870 207 Q CB -0.031 28.721 28.738 0.024 0.000 0.945 207 Q HN 0.599 nan 8.270 nan 0.000 0.461 208 N N -0.593 118.124 118.700 0.028 0.000 2.204 208 N HA 0.208 4.948 4.740 0.000 0.000 0.219 208 N C 0.905 176.436 175.510 0.035 0.000 1.151 208 N CA 0.107 53.165 53.050 0.013 0.000 0.867 208 N CB 0.645 39.127 38.487 -0.009 0.000 1.043 208 N HN 0.105 nan 8.380 nan 0.000 0.516 209 A N 0.766 123.641 122.820 0.093 0.000 1.940 209 A HA -0.096 4.225 4.320 0.000 0.000 0.219 209 A C 2.304 179.943 177.584 0.091 0.000 1.176 209 A CA 1.945 54.075 52.037 0.155 0.000 0.631 209 A CB -1.079 18.090 19.000 0.282 0.000 0.814 209 A HN 0.395 nan 8.150 nan 0.000 0.446 210 G N -1.056 107.776 108.800 0.054 0.000 2.421 210 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 210 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 210 G C 1.557 176.462 174.900 0.007 0.000 1.171 210 G CA 1.647 46.760 45.100 0.020 0.000 0.775 210 G HN 0.456 nan 8.290 nan 0.000 0.543 211 T N 0.291 114.845 114.554 0.000 0.000 2.867 211 T HA -0.027 4.324 4.350 0.000 0.000 0.268 211 T C 2.028 176.730 174.700 0.003 0.000 1.057 211 T CA 1.271 63.367 62.100 -0.006 0.000 1.136 211 T CB -0.072 68.788 68.868 -0.013 0.000 0.874 211 T HN 0.492 nan 8.240 nan 0.000 0.466 212 E N 0.559 120.768 120.200 0.014 0.000 2.118 212 E HA -0.144 4.206 4.350 0.000 0.000 0.195 212 E C 2.041 178.653 176.600 0.021 0.000 0.992 212 E CA 1.093 57.503 56.400 0.017 0.000 0.804 212 E CB -0.022 29.699 29.700 0.035 0.000 0.741 212 E HN 0.321 nan 8.360 nan 0.000 0.458 213 V N -0.078 119.851 119.914 0.027 0.000 2.407 213 V HA -0.176 3.944 4.120 0.000 0.000 0.245 213 V C 2.344 178.443 176.094 0.009 0.000 1.041 213 V CA 1.032 63.345 62.300 0.021 0.000 1.040 213 V CB -0.210 31.628 31.823 0.025 0.000 0.671 213 V HN 0.156 nan 8.190 nan 0.000 0.455 214 V N 0.177 120.093 119.914 0.003 0.000 2.255 214 V HA -0.332 3.788 4.120 0.000 0.000 0.247 214 V C 2.504 178.596 176.094 -0.004 0.000 1.051 214 V CA 2.537 64.835 62.300 -0.004 0.000 1.018 214 V CB -0.531 31.286 31.823 -0.010 0.000 0.641 214 V HN 0.648 nan 8.190 nan 0.000 0.445 215 E N -0.054 120.144 120.200 -0.003 0.000 2.038 215 E HA -0.269 4.081 4.350 0.000 0.000 0.195 215 E C 2.257 178.857 176.600 -0.002 0.000 1.000 215 E CA 1.555 57.952 56.400 -0.004 0.000 0.803 215 E CB -0.299 29.398 29.700 -0.005 0.000 0.750 215 E HN 0.558 nan 8.360 nan 0.000 0.448 216 A N 0.959 123.781 122.820 0.002 0.000 1.978 216 A HA -0.195 4.125 4.320 0.000 0.000 0.220 216 A C 1.900 179.486 177.584 0.003 0.000 1.170 216 A CA 1.549 53.588 52.037 0.004 0.000 0.636 216 A CB -0.323 18.683 19.000 0.010 0.000 0.810 216 A HN 0.142 nan 8.150 nan 0.000 0.448 217 K N -0.800 119.601 120.400 0.002 0.000 2.487 217 K HA 0.332 4.653 4.320 0.000 0.000 0.192 217 K C 0.660 177.258 176.600 -0.003 0.000 1.027 217 K CA 0.421 56.708 56.287 -0.000 0.000 1.054 217 K CB -0.230 32.269 32.500 -0.001 0.000 0.824 217 K HN 0.577 nan 8.250 nan 0.000 0.510 218 A N 1.106 123.924 122.820 -0.003 0.000 2.364 218 A HA -0.209 4.111 4.320 0.000 0.000 0.288 218 A C 1.127 178.708 177.584 -0.006 0.000 1.433 218 A CA 0.951 52.986 52.037 -0.004 0.000 0.757 218 A CB -2.225 16.773 19.000 -0.004 0.000 1.098 218 A HN 0.696 nan 8.150 nan 0.000 0.380 219 G N -2.220 106.576 108.800 -0.007 0.000 2.217 219 G HA2 -0.037 3.923 3.960 0.000 0.000 0.246 219 G HA3 -0.037 3.923 3.960 0.000 0.000 0.246 219 G C 1.880 176.775 174.900 -0.008 0.000 0.990 219 G CA 1.148 46.243 45.100 -0.008 0.000 0.627 219 G HN 2.189 nan 8.290 nan 0.000 0.522 220 G N 0.027 108.823 108.800 -0.007 0.000 2.471 220 G HA2 0.507 4.467 3.960 0.000 0.000 0.219 220 G HA3 0.507 4.467 3.960 0.000 0.000 0.219 220 G C 1.171 176.067 174.900 -0.008 0.000 1.125 220 G CA 1.863 46.959 45.100 -0.007 0.000 0.775 220 G HN 2.078 nan 8.290 nan 0.000 0.548 221 G N -1.604 107.191 108.800 -0.008 0.000 2.368 221 G HA2 0.467 4.427 3.960 0.000 0.000 0.302 221 G HA3 0.467 4.427 3.960 0.000 0.000 0.302 221 G C -0.304 174.591 174.900 -0.008 0.000 1.329 221 G CA 0.180 45.275 45.100 -0.010 0.000 0.935 221 G HN 0.971 nan 8.290 nan 0.000 0.590 222 S N -0.664 115.031 115.700 -0.009 0.000 2.667 222 S HA 0.862 5.332 4.470 0.000 0.000 0.292 222 S C 0.799 175.398 174.600 -0.002 0.000 1.108 222 S CA 0.334 58.530 58.200 -0.007 0.000 0.992 222 S CB 1.018 64.210 63.200 -0.013 0.000 1.269 222 S HN 2.402 nan 8.310 nan 0.000 0.528 223 A N 0.345 123.167 122.820 0.002 0.000 2.537 223 A HA 0.448 4.768 4.320 0.000 0.000 0.260 223 A C 0.796 178.381 177.584 0.002 0.000 1.082 223 A CA 0.437 52.478 52.037 0.006 0.000 0.765 223 A CB -0.677 18.331 19.000 0.014 0.000 1.019 223 A HN 0.880 nan 8.150 nan 0.000 0.507 224 T N 1.721 116.275 114.554 -0.000 0.000 3.057 224 T HA 0.169 4.519 4.350 0.000 0.000 0.254 224 T C 1.457 176.154 174.700 -0.004 0.000 0.965 224 T CA 0.639 62.737 62.100 -0.003 0.000 0.978 224 T CB -0.304 68.561 68.868 -0.005 0.000 1.169 224 T HN 0.443 nan 8.240 nan 0.000 0.489 225 L N 1.486 122.707 121.223 -0.004 0.000 2.102 225 L HA 0.127 4.467 4.340 0.000 0.000 0.202 225 L C 2.939 179.804 176.870 -0.008 0.000 1.076 225 L CA 1.436 56.273 54.840 -0.005 0.000 0.761 225 L CB -0.621 41.435 42.059 -0.004 0.000 0.921 225 L HN 0.330 nan 8.230 nan 0.000 0.444 226 S N 0.063 115.758 115.700 -0.009 0.000 2.382 226 S HA -0.257 4.213 4.470 0.000 0.000 0.228 226 S C 1.998 176.586 174.600 -0.019 0.000 1.027 226 S CA 1.387 59.576 58.200 -0.018 0.000 0.991 226 S CB -0.434 62.752 63.200 -0.022 0.000 0.823 226 S HN 0.287 nan 8.310 nan 0.000 0.469 227 M N 2.804 122.397 119.600 -0.012 0.000 2.175 227 M HA 0.218 4.699 4.480 0.000 0.000 0.264 227 M C 2.017 178.309 176.300 -0.012 0.000 1.063 227 M CA 1.470 56.763 55.300 -0.013 0.000 1.119 227 M CB -1.306 31.292 32.600 -0.004 0.000 1.377 227 M HN 0.378 nan 8.290 nan 0.000 0.415 228 G N -0.935 107.861 108.800 -0.007 0.000 2.408 228 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 228 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 228 G C 1.376 176.276 174.900 -0.000 0.000 1.150 228 G CA 0.985 46.084 45.100 -0.002 0.000 0.776 228 G HN 0.526 nan 8.290 nan 0.000 0.542 229 Q N 1.065 120.861 119.800 -0.006 0.000 2.050 229 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 229 Q C 2.615 178.613 176.000 -0.003 0.000 0.980 229 Q CA 2.084 57.883 55.803 -0.006 0.000 0.840 229 Q CB -0.707 28.023 28.738 -0.014 0.000 0.898 229 Q HN 0.326 nan 8.270 nan 0.000 0.424 230 A N 0.307 123.120 122.820 -0.012 0.000 1.902 230 A HA 0.018 4.338 4.320 0.000 0.000 0.217 230 A C 2.282 179.876 177.584 0.018 0.000 1.181 230 A CA 1.855 53.885 52.037 -0.012 0.000 0.623 230 A CB -1.130 17.843 19.000 -0.044 0.000 0.818 230 A HN 0.538 nan 8.150 nan 0.000 0.443 231 A N -0.405 122.422 122.820 0.011 0.000 2.014 231 A HA 0.282 4.603 4.320 0.000 0.000 0.218 231 A C 2.400 180.040 177.584 0.093 0.000 1.163 231 A CA 1.671 53.736 52.037 0.046 0.000 0.652 231 A CB -0.752 18.256 19.000 0.014 0.000 0.808 231 A HN 0.930 nan 8.150 nan 0.000 0.449 232 A N 0.264 123.113 122.820 0.048 0.000 1.898 232 A HA -0.135 4.186 4.320 0.000 0.000 0.216 232 A C 2.228 179.829 177.584 0.029 0.000 1.181 232 A CA 1.633 53.690 52.037 0.034 0.000 0.620 232 A CB -0.514 18.494 19.000 0.014 0.000 0.819 232 A HN 0.587 nan 8.150 nan 0.000 0.442 233 R N -1.427 119.093 120.500 0.033 0.000 2.080 233 R HA -0.200 4.140 4.340 0.000 0.000 0.236 233 R C 2.006 178.317 176.300 0.018 0.000 1.137 233 R CA 2.131 58.242 56.100 0.018 0.000 0.943 233 R CB -0.648 29.665 30.300 0.022 0.000 0.846 233 R HN 0.439 nan 8.270 nan 0.000 0.431 234 F N 1.034 120.942 119.950 -0.071 0.000 2.120 234 F HA -0.087 4.440 4.527 0.000 0.000 0.300 234 F C 2.021 177.752 175.800 -0.116 0.000 1.095 234 F CA 2.144 60.085 58.000 -0.099 0.000 1.249 234 F CB -0.707 38.228 39.000 -0.108 0.000 0.995 234 F HN 0.191 nan 8.300 nan 0.000 0.480 235 G N 0.344 109.123 108.800 -0.035 0.000 2.421 235 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 235 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 235 G C 1.721 176.521 174.900 -0.167 0.000 1.143 235 G CA 0.882 45.912 45.100 -0.115 0.000 0.784 235 G HN 0.430 nan 8.290 nan 0.000 0.541 236 L N 0.666 121.819 121.223 -0.116 0.000 2.056 236 L HA -0.058 4.282 4.340 0.000 0.000 0.207 236 L C 3.162 179.944 176.870 -0.148 0.000 1.078 236 L CA 1.096 55.875 54.840 -0.101 0.000 0.749 236 L CB -0.520 41.503 42.059 -0.061 0.000 0.901 236 L HN 0.164 nan 8.230 nan 0.000 0.433 237 S N 0.203 115.783 115.700 -0.200 0.000 2.359 237 S HA -0.160 4.310 4.470 0.000 0.000 0.224 237 S C 2.001 176.429 174.600 -0.287 0.000 1.035 237 S CA 1.203 59.269 58.200 -0.224 0.000 1.018 237 S CB -0.305 62.746 63.200 -0.248 0.000 0.876 237 S HN 0.271 nan 8.310 nan 0.000 0.448 238 L N 1.053 122.002 121.223 -0.457 0.000 2.012 238 L HA -0.129 4.211 4.340 0.000 0.000 0.210 238 L C 2.374 179.113 176.870 -0.219 0.000 1.073 238 L CA 1.278 55.868 54.840 -0.416 0.000 0.748 238 L CB -0.639 41.089 42.059 -0.551 0.000 0.891 238 L HN 0.229 nan 8.230 nan 0.000 0.431 239 V N -0.284 119.525 119.914 -0.175 0.000 2.295 239 V HA -0.307 3.813 4.120 0.000 0.000 0.246 239 V C 2.593 178.640 176.094 -0.079 0.000 1.049 239 V CA 1.736 63.976 62.300 -0.101 0.000 1.024 239 V CB -0.624 31.154 31.823 -0.075 0.000 0.648 239 V HN 0.433 nan 8.190 nan 0.000 0.447 240 R N -0.155 120.294 120.500 -0.085 0.000 2.091 240 R HA -0.172 4.168 4.340 0.000 0.000 0.238 240 R C 2.416 178.682 176.300 -0.056 0.000 1.136 240 R CA 1.565 57.628 56.100 -0.062 0.000 0.959 240 R CB -0.587 29.676 30.300 -0.061 0.000 0.856 240 R HN 0.560 nan 8.270 nan 0.000 0.437 241 A N 1.087 123.863 122.820 -0.073 0.000 1.873 241 A HA -0.122 4.199 4.320 0.000 0.000 0.215 241 A C 1.980 179.543 177.584 -0.035 0.000 1.186 241 A CA 1.019 53.025 52.037 -0.052 0.000 0.616 241 A CB -0.349 18.614 19.000 -0.062 0.000 0.823 241 A HN 0.090 nan 8.150 nan 0.000 0.442 242 L N -0.052 121.146 121.223 -0.042 0.000 2.261 242 L HA -0.165 4.175 4.340 0.000 0.000 0.216 242 L C 2.301 179.162 176.870 -0.016 0.000 1.114 242 L CA 1.614 56.442 54.840 -0.021 0.000 0.777 242 L CB -1.564 40.482 42.059 -0.021 0.000 0.910 242 L HN 0.543 nan 8.230 nan 0.000 0.440 243 Q N -1.161 118.626 119.800 -0.022 0.000 2.451 243 Q HA 0.120 4.460 4.340 0.000 0.000 0.206 243 Q C 1.371 177.364 176.000 -0.012 0.000 0.947 243 Q CA 0.609 56.402 55.803 -0.016 0.000 0.937 243 Q CB 0.306 29.033 28.738 -0.019 0.000 1.025 243 Q HN 0.630 nan 8.270 nan 0.000 0.511 244 G N 1.064 109.857 108.800 -0.013 0.000 2.211 244 G HA2 -0.240 3.720 3.960 0.000 0.000 0.201 244 G HA3 -0.240 3.720 3.960 0.000 0.000 0.201 244 G C -0.105 174.789 174.900 -0.010 0.000 0.997 244 G CA -0.177 44.918 45.100 -0.008 0.000 0.652 244 G HN 0.324 nan 8.290 nan 0.000 0.500 245 E N 1.093 121.284 120.200 -0.015 0.000 2.413 245 E HA 0.382 4.732 4.350 0.000 0.000 0.263 245 E C 0.509 177.102 176.600 -0.012 0.000 1.015 245 E CA 0.045 56.436 56.400 -0.015 0.000 0.916 245 E CB 0.335 30.022 29.700 -0.022 0.000 0.947 245 E HN 0.401 nan 8.360 nan 0.000 0.440 246 Q N 1.587 121.382 119.800 -0.008 0.000 2.240 246 Q HA 0.365 4.706 4.340 0.000 0.000 0.260 246 Q C 0.662 176.659 176.000 -0.004 0.000 1.018 246 Q CA -0.165 55.636 55.803 -0.004 0.000 0.898 246 Q CB 1.614 30.352 28.738 -0.001 0.000 1.301 246 Q HN 0.907 nan 8.270 nan 0.000 0.469 247 G N -0.222 108.579 108.800 0.001 0.000 2.168 247 G HA2 -0.260 3.700 3.960 0.000 0.000 0.263 247 G HA3 -0.260 3.700 3.960 0.000 0.000 0.263 247 G C 0.065 174.965 174.900 0.000 0.000 0.977 247 G CA 0.288 45.389 45.100 0.003 0.000 0.659 247 G HN 0.359 nan 8.290 nan 0.000 0.533 248 V N 1.071 120.981 119.914 -0.006 0.000 2.397 248 V HA 0.435 4.555 4.120 0.000 0.000 0.262 248 V C 0.594 176.686 176.094 -0.004 0.000 1.047 248 V CA -0.141 62.149 62.300 -0.017 0.000 1.003 248 V CB 1.302 33.102 31.823 -0.039 0.000 1.037 248 V HN 0.266 nan 8.190 nan 0.000 0.480 249 V N 5.411 125.327 119.914 0.004 0.000 2.487 249 V HA 0.605 4.725 4.120 0.000 0.000 0.298 249 V C -0.261 175.852 176.094 0.031 0.000 1.028 249 V CA -0.560 61.755 62.300 0.026 0.000 0.860 249 V CB 1.978 33.820 31.823 0.032 0.000 0.991 249 V HN 0.811 nan 8.190 nan 0.000 0.427 250 E N 1.916 122.151 120.200 0.059 0.000 2.314 250 E HA 0.401 4.752 4.350 0.000 0.000 0.272 250 E C -1.314 175.365 176.600 0.133 0.000 0.884 250 E CA -0.453 56.001 56.400 0.090 0.000 0.753 250 E CB 2.258 32.018 29.700 0.101 0.000 1.213 250 E HN 0.640 nan 8.360 nan 0.000 0.432 251 C N 1.787 121.154 119.300 0.111 0.000 2.527 251 C HA 0.812 5.272 4.460 0.000 0.000 0.396 251 C C 0.552 175.629 174.990 0.145 0.000 1.289 251 C CA -0.098 58.982 59.018 0.104 0.000 2.047 251 C CB -0.423 27.343 27.740 0.043 0.000 2.568 251 C HN 0.703 nan 8.230 nan 0.000 0.573 252 A N 2.138 125.067 122.820 0.182 0.000 2.609 252 A HA 0.652 4.972 4.320 0.000 0.000 0.291 252 A C -1.734 175.987 177.584 0.230 0.000 1.096 252 A CA -0.468 51.703 52.037 0.224 0.000 0.684 252 A CB 0.660 19.946 19.000 0.478 0.000 1.282 252 A HN 0.745 nan 8.150 nan 0.000 0.412 253 Y N 1.541 121.877 120.300 0.061 0.000 2.383 253 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 253 Y C -0.047 175.941 175.900 0.147 0.000 0.986 253 Y CA 0.178 58.313 58.100 0.059 0.000 1.175 253 Y CB 0.895 39.353 38.460 -0.003 0.000 1.152 253 Y HN 0.935 nan 8.280 nan 0.000 0.511 254 V N 1.914 121.852 119.914 0.040 0.000 3.206 254 V HA 0.431 4.551 4.120 0.000 0.000 0.305 254 V C -0.715 175.470 176.094 0.153 0.000 1.257 254 V CA -1.526 60.836 62.300 0.103 0.000 1.057 254 V CB 1.842 33.654 31.823 -0.018 0.000 1.075 254 V HN 0.622 nan 8.190 nan 0.000 0.443 255 E N 0.822 121.140 120.200 0.196 0.000 2.159 255 E HA 0.450 4.801 4.350 0.000 0.000 0.272 255 E C 0.506 177.043 176.600 -0.106 0.000 1.138 255 E CA 0.537 56.859 56.400 -0.131 0.000 0.915 255 E CB 0.598 30.234 29.700 -0.106 0.000 1.028 255 E HN 0.982 nan 8.360 nan 0.000 0.423 256 G N 3.050 111.790 108.800 -0.099 0.000 2.714 256 G HA2 -0.064 3.896 3.960 0.000 0.000 0.197 256 G HA3 -0.064 3.896 3.960 0.000 0.000 0.197 256 G C 0.594 175.452 174.900 -0.070 0.000 1.449 256 G CA 0.217 45.294 45.100 -0.038 0.000 1.065 256 G HN 0.674 nan 8.290 nan 0.000 0.575 257 D N -1.464 118.909 120.400 -0.045 0.000 2.277 257 D HA 0.122 4.763 4.640 0.000 0.000 0.208 257 D C 1.669 177.913 176.300 -0.093 0.000 0.962 257 D CA 1.310 55.271 54.000 -0.065 0.000 0.865 257 D CB -0.203 40.567 40.800 -0.051 0.000 0.939 257 D HN 1.178 nan 8.370 nan 0.000 0.510 258 G N 0.830 109.571 108.800 -0.097 0.000 2.179 258 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 258 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 258 G C 0.850 175.656 174.900 -0.157 0.000 0.990 258 G CA 0.433 45.461 45.100 -0.120 0.000 0.646 258 G HN 0.465 nan 8.290 nan 0.000 0.517 259 Q N -0.989 118.684 119.800 -0.213 0.000 2.449 259 Q HA -0.077 4.263 4.340 0.000 0.000 0.214 259 Q C 1.537 177.106 176.000 -0.717 0.000 0.986 259 Q CA 1.972 57.511 55.803 -0.440 0.000 0.893 259 Q CB -0.108 28.316 28.738 -0.523 0.000 0.940 259 Q HN 0.824 nan 8.270 nan 0.000 0.477 260 Y N -2.414 117.707 120.300 -0.298 0.000 2.460 260 Y HA 0.499 5.049 4.550 0.000 0.000 0.276 260 Y C 0.163 175.988 175.900 -0.125 0.000 1.119 260 Y CA 0.071 57.983 58.100 -0.314 0.000 1.181 260 Y CB 1.307 39.308 38.460 -0.765 0.000 1.304 260 Y HN 0.085 nan 8.280 nan 0.000 0.536 261 A N -0.574 122.281 122.820 0.059 0.000 2.574 261 A HA 0.366 4.686 4.320 0.000 0.000 0.298 261 A C 0.286 177.858 177.584 -0.019 0.000 0.987 261 A CA -0.723 51.358 52.037 0.073 0.000 0.678 261 A CB 0.497 19.618 19.000 0.202 0.000 1.296 261 A HN -0.088 nan 8.150 nan 0.000 0.420 262 R N -0.526 119.907 120.500 -0.111 0.000 2.190 262 R HA -0.179 4.161 4.340 0.000 0.000 0.255 262 R C -0.345 175.540 176.300 -0.691 0.000 1.143 262 R CA 2.135 57.986 56.100 -0.415 0.000 0.965 262 R CB -0.576 29.436 30.300 -0.480 0.000 0.889 262 R HN 0.604 nan 8.270 nan 0.000 0.448 263 F N -1.874 118.024 119.950 -0.088 0.000 2.551 263 F HA 0.466 4.993 4.527 0.000 0.000 0.316 263 F C -0.370 175.258 175.800 -0.287 0.000 1.089 263 F CA -1.005 56.779 58.000 -0.360 0.000 0.915 263 F CB 1.661 40.211 39.000 -0.751 0.000 1.186 263 F HN -0.176 nan 8.300 nan 0.000 0.456 264 F N 0.784 120.544 119.950 -0.316 0.000 2.678 264 F HA 0.531 5.058 4.527 0.000 0.000 0.308 264 F C -1.122 174.696 175.800 0.031 0.000 1.118 264 F CA -0.670 57.297 58.000 -0.054 0.000 0.959 264 F CB 1.826 40.846 39.000 0.034 0.000 1.305 264 F HN 0.320 nan 8.300 nan 0.000 0.443 265 S N 3.916 119.347 115.700 -0.449 0.000 2.437 265 S HA 0.700 5.170 4.470 0.000 0.000 0.305 265 S C -1.164 173.296 174.600 -0.234 0.000 1.109 265 S CA -0.253 57.851 58.200 -0.160 0.000 1.099 265 S CB 0.710 63.873 63.200 -0.061 0.000 1.004 265 S HN 0.751 nan 8.310 nan 0.000 0.475 266 Q N 3.195 123.015 119.800 0.032 0.000 2.648 266 Q HA 0.579 4.919 4.340 0.000 0.000 0.300 266 Q C -3.190 172.873 176.000 0.106 0.000 0.954 266 Q CA -2.612 53.253 55.803 0.103 0.000 0.757 266 Q CB 0.776 29.653 28.738 0.231 0.000 1.482 266 Q HN 0.269 nan 8.270 nan 0.000 0.437 267 P HA 0.125 nan 4.420 nan 0.000 0.264 267 P C -1.104 176.260 177.300 0.106 0.000 1.193 267 P CA 0.470 63.626 63.100 0.092 0.000 0.763 267 P CB 0.333 32.080 31.700 0.078 0.000 0.810 268 L N 3.369 124.662 121.223 0.117 0.000 2.386 268 L HA 0.478 4.818 4.340 0.000 0.000 0.271 268 L C -0.283 176.649 176.870 0.103 0.000 0.993 268 L CA -1.215 53.701 54.840 0.127 0.000 0.819 268 L CB 1.910 44.084 42.059 0.193 0.000 1.294 268 L HN 0.195 nan 8.230 nan 0.000 0.414 269 L N 3.816 125.089 121.223 0.083 0.000 2.290 269 L HA 0.484 4.825 4.340 0.000 0.000 0.284 269 L C -0.808 176.105 176.870 0.073 0.000 1.078 269 L CA 0.280 55.157 54.840 0.061 0.000 0.815 269 L CB 0.806 42.892 42.059 0.045 0.000 1.162 269 L HN 0.425 nan 8.230 nan 0.000 0.435 270 L N 5.327 126.582 121.223 0.053 0.000 2.322 270 L HA 0.842 5.182 4.340 0.000 0.000 0.279 270 L C 0.592 177.480 176.870 0.030 0.000 1.036 270 L CA -0.239 54.635 54.840 0.056 0.000 0.807 270 L CB 1.533 43.594 42.059 0.003 0.000 1.226 270 L HN 0.819 nan 8.230 nan 0.000 0.433 271 G N 0.709 109.534 108.800 0.042 0.000 3.135 271 G HA2 0.326 4.286 3.960 0.000 0.000 0.278 271 G HA3 0.326 4.286 3.960 0.000 0.000 0.278 271 G C -0.101 174.813 174.900 0.023 0.000 1.302 271 G CA -0.536 44.579 45.100 0.024 0.000 0.880 271 G HN 0.563 nan 8.290 nan 0.000 0.574 272 K N 0.084 120.493 120.400 0.016 0.000 2.515 272 K HA 0.036 4.356 4.320 0.000 0.000 0.196 272 K C 0.596 177.211 176.600 0.025 0.000 1.038 272 K CA 0.655 56.951 56.287 0.014 0.000 0.967 272 K CB 0.159 32.664 32.500 0.008 0.000 0.780 272 K HN 0.188 nan 8.250 nan 0.000 0.483 273 N N -0.136 118.584 118.700 0.034 0.000 2.197 273 N HA 0.101 4.841 4.740 0.000 0.000 0.228 273 N C 0.480 176.031 175.510 0.067 0.000 1.212 273 N CA 0.656 53.729 53.050 0.038 0.000 0.883 273 N CB 1.687 40.185 38.487 0.019 0.000 1.107 273 N HN 0.302 nan 8.380 nan 0.000 0.519 274 G N 0.239 109.105 108.800 0.110 0.000 2.545 274 G HA2 -0.232 3.728 3.960 0.000 0.000 0.211 274 G HA3 -0.232 3.728 3.960 0.000 0.000 0.211 274 G C -0.892 174.142 174.900 0.224 0.000 1.167 274 G CA -0.480 44.759 45.100 0.231 0.000 1.151 274 G HN -0.009 nan 8.290 nan 0.000 0.581 275 V N 2.110 122.130 119.914 0.176 0.000 2.485 275 V HA 0.367 4.487 4.120 0.000 0.000 0.287 275 V C 1.537 177.666 176.094 0.060 0.000 1.022 275 V CA 1.743 64.118 62.300 0.125 0.000 1.067 275 V CB 1.227 33.050 31.823 0.001 0.000 0.967 275 V HN 0.871 nan 8.190 nan 0.000 0.479 276 E N 4.210 124.451 120.200 0.067 0.000 2.075 276 E HA 0.061 4.411 4.350 0.000 0.000 0.190 276 E C 0.708 177.325 176.600 0.029 0.000 0.969 276 E CA 0.752 57.175 56.400 0.039 0.000 0.815 276 E CB 0.398 30.121 29.700 0.038 0.000 0.776 276 E HN 0.792 nan 8.360 nan 0.000 0.457 277 E N -0.388 119.836 120.200 0.040 0.000 2.354 277 E HA 0.185 4.536 4.350 0.000 0.000 0.283 277 E C -1.415 175.215 176.600 0.050 0.000 0.938 277 E CA -0.817 55.603 56.400 0.034 0.000 0.777 277 E CB 0.824 30.542 29.700 0.030 0.000 1.222 277 E HN 0.026 nan 8.360 nan 0.000 0.423 278 R N 4.310 124.838 120.500 0.048 0.000 2.198 278 R HA 0.367 4.708 4.340 0.000 0.000 0.339 278 R C -0.094 176.247 176.300 0.069 0.000 1.020 278 R CA -0.744 55.398 56.100 0.069 0.000 0.864 278 R CB 0.815 31.157 30.300 0.070 0.000 1.105 278 R HN 0.315 nan 8.270 nan 0.000 0.463 279 K N 1.497 121.942 120.400 0.075 0.000 2.180 279 K HA 0.121 4.441 4.320 0.000 0.000 0.251 279 K C 0.288 176.937 176.600 0.081 0.000 1.014 279 K CA -0.216 56.112 56.287 0.068 0.000 0.913 279 K CB 0.657 33.195 32.500 0.064 0.000 1.008 279 K HN 0.396 nan 8.250 nan 0.000 0.490 280 S N 1.340 117.083 115.700 0.071 0.000 2.576 280 S HA 0.058 4.528 4.470 0.000 0.000 0.276 280 S C 1.603 176.257 174.600 0.089 0.000 1.339 280 S CA -0.585 57.664 58.200 0.081 0.000 1.039 280 S CB 0.286 63.525 63.200 0.064 0.000 0.902 280 S HN 0.636 nan 8.310 nan 0.000 0.516 281 I N 0.405 121.039 120.570 0.107 0.000 3.176 281 I HA 0.217 4.387 4.170 0.000 0.000 0.275 281 I C 1.077 177.242 176.117 0.079 0.000 1.298 281 I CA 0.456 61.817 61.300 0.101 0.000 1.445 281 I CB -1.377 36.692 38.000 0.114 0.000 1.075 281 I HN 0.781 nan 8.210 nan 0.000 0.482 282 G N 1.623 110.467 108.800 0.074 0.000 2.528 282 G HA2 -0.264 3.696 3.960 0.000 0.000 0.262 282 G HA3 -0.264 3.696 3.960 0.000 0.000 0.262 282 G C -0.043 174.894 174.900 0.061 0.000 1.200 282 G CA 0.158 45.296 45.100 0.063 0.000 0.951 282 G HN 0.415 nan 8.290 nan 0.000 0.566 283 T N 1.835 116.424 114.554 0.058 0.000 2.728 283 T HA 0.582 4.932 4.350 0.000 0.000 0.296 283 T C 0.488 175.226 174.700 0.063 0.000 0.940 283 T CA -0.084 62.050 62.100 0.057 0.000 1.013 283 T CB 0.725 69.625 68.868 0.053 0.000 0.912 283 T HN 0.560 nan 8.240 nan 0.000 0.484 284 L N 2.971 124.230 121.223 0.061 0.000 2.334 284 L HA 0.518 4.858 4.340 0.000 0.000 0.275 284 L C 1.099 178.012 176.870 0.072 0.000 1.036 284 L CA -0.841 54.036 54.840 0.062 0.000 0.807 284 L CB 1.527 43.615 42.059 0.049 0.000 1.231 284 L HN 0.694 nan 8.230 nan 0.000 0.438 285 S N 1.245 116.999 115.700 0.091 0.000 2.686 285 S HA 0.432 4.902 4.470 0.000 0.000 0.270 285 S C 1.112 175.779 174.600 0.112 0.000 1.194 285 S CA -0.088 58.179 58.200 0.112 0.000 0.990 285 S CB 1.410 64.705 63.200 0.157 0.000 1.029 285 S HN 0.696 nan 8.310 nan 0.000 0.560 286 A N 0.829 123.724 122.820 0.124 0.000 1.859 286 A HA -0.045 4.275 4.320 0.000 0.000 0.217 286 A C 1.930 179.608 177.584 0.157 0.000 1.198 286 A CA 1.993 54.102 52.037 0.120 0.000 0.629 286 A CB -1.499 17.571 19.000 0.117 0.000 0.830 286 A HN 0.946 nan 8.150 nan 0.000 0.446 287 F N 1.329 121.299 119.950 0.033 0.000 2.065 287 F HA -0.234 4.293 4.527 0.000 0.000 0.298 287 F C 2.265 178.083 175.800 0.030 0.000 1.112 287 F CA 2.384 60.401 58.000 0.028 0.000 1.212 287 F CB -0.707 38.307 39.000 0.024 0.000 0.975 287 F HN 0.454 nan 8.300 nan 0.000 0.476 288 E N -0.708 119.430 120.200 -0.103 0.000 2.160 288 E HA -0.299 4.051 4.350 0.000 0.000 0.195 288 E C 2.061 178.582 176.600 -0.132 0.000 0.991 288 E CA 1.188 57.466 56.400 -0.204 0.000 0.810 288 E CB -0.354 29.326 29.700 -0.034 0.000 0.742 288 E HN 0.427 nan 8.360 nan 0.000 0.466 289 Q N 1.430 121.204 119.800 -0.042 0.000 2.084 289 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 289 Q C 1.649 177.634 176.000 -0.026 0.000 0.978 289 Q CA 1.721 57.521 55.803 -0.005 0.000 0.844 289 Q CB -0.184 28.573 28.738 0.032 0.000 0.898 289 Q HN 0.126 nan 8.270 nan 0.000 0.426 290 N N -0.401 118.271 118.700 -0.048 0.000 2.084 290 N HA -0.105 4.635 4.740 0.000 0.000 0.190 290 N C 1.389 176.841 175.510 -0.096 0.000 1.030 290 N CA 1.687 54.710 53.050 -0.044 0.000 0.849 290 N CB -0.478 38.006 38.487 -0.005 0.000 1.012 290 N HN 0.387 nan 8.380 nan 0.000 0.423 291 A N 0.664 123.345 122.820 -0.232 0.000 1.841 291 A HA -0.154 4.166 4.320 0.000 0.000 0.216 291 A C 2.116 179.642 177.584 -0.097 0.000 1.199 291 A CA 1.473 53.374 52.037 -0.228 0.000 0.621 291 A CB -1.225 17.539 19.000 -0.394 0.000 0.835 291 A HN 0.329 nan 8.150 nan 0.000 0.445 292 L N 0.101 121.277 121.223 -0.078 0.000 2.103 292 L HA -0.257 4.083 4.340 0.000 0.000 0.215 292 L C 2.297 179.194 176.870 0.044 0.000 1.080 292 L CA 2.620 57.456 54.840 -0.006 0.000 0.764 292 L CB -0.633 41.418 42.059 -0.013 0.000 0.890 292 L HN 0.524 nan 8.230 nan 0.000 0.435 293 E N -0.667 119.552 120.200 0.031 0.000 2.008 293 E HA -0.104 4.246 4.350 0.000 0.000 0.191 293 E C 2.149 178.772 176.600 0.038 0.000 0.986 293 E CA 1.077 57.506 56.400 0.048 0.000 0.807 293 E CB -0.920 28.800 29.700 0.033 0.000 0.766 293 E HN 0.588 nan 8.360 nan 0.000 0.450 294 G N 2.308 111.117 108.800 0.014 0.000 2.606 294 G HA2 -0.326 3.635 3.960 0.000 0.000 0.223 294 G HA3 -0.326 3.635 3.960 0.000 0.000 0.223 294 G C 1.726 176.640 174.900 0.024 0.000 1.106 294 G CA 2.028 47.136 45.100 0.013 0.000 0.745 294 G HN 0.354 nan 8.290 nan 0.000 0.597 295 M N -0.997 118.623 119.600 0.033 0.000 2.501 295 M HA 0.398 4.878 4.480 0.000 0.000 0.261 295 M C 2.144 178.494 176.300 0.084 0.000 1.129 295 M CA 0.608 55.938 55.300 0.050 0.000 1.126 295 M CB -0.248 32.382 32.600 0.049 0.000 1.359 295 M HN 0.012 nan 8.290 nan 0.000 0.471 296 L N 0.881 122.167 121.223 0.104 0.000 2.089 296 L HA -0.261 4.079 4.340 0.000 0.000 0.213 296 L C 2.319 179.247 176.870 0.097 0.000 1.079 296 L CA 1.499 56.415 54.840 0.127 0.000 0.758 296 L CB -1.322 40.811 42.059 0.123 0.000 0.891 296 L HN 0.500 nan 8.230 nan 0.000 0.433 297 D N 0.024 120.464 120.400 0.066 0.000 2.120 297 D HA -0.177 4.463 4.640 0.000 0.000 0.191 297 D C 1.957 178.287 176.300 0.050 0.000 0.994 297 D CA 2.316 56.345 54.000 0.049 0.000 0.838 297 D CB 0.015 40.835 40.800 0.034 0.000 0.976 297 D HN 0.277 nan 8.370 nan 0.000 0.447 298 T N 2.010 116.590 114.554 0.044 0.000 2.620 298 T HA -0.226 4.124 4.350 0.000 0.000 0.267 298 T C 2.122 176.856 174.700 0.056 0.000 1.044 298 T CA 0.913 63.035 62.100 0.035 0.000 1.161 298 T CB -0.625 68.259 68.868 0.027 0.000 0.862 298 T HN 0.171 nan 8.240 nan 0.000 0.438 299 L N 0.638 121.919 121.223 0.095 0.000 2.013 299 L HA -0.207 4.134 4.340 0.000 0.000 0.212 299 L C 2.642 179.607 176.870 0.158 0.000 1.073 299 L CA 1.759 56.690 54.840 0.152 0.000 0.753 299 L CB -0.349 41.846 42.059 0.227 0.000 0.890 299 L HN 0.357 nan 8.230 nan 0.000 0.432 300 K N -0.537 119.940 120.400 0.128 0.000 2.148 300 K HA -0.221 4.099 4.320 0.000 0.000 0.204 300 K C 2.033 178.679 176.600 0.077 0.000 1.050 300 K CA 1.021 57.374 56.287 0.110 0.000 0.942 300 K CB -0.117 32.429 32.500 0.078 0.000 0.724 300 K HN 0.254 nan 8.250 nan 0.000 0.446 301 K N 1.466 121.898 120.400 0.053 0.000 2.002 301 K HA -0.168 4.152 4.320 0.000 0.000 0.209 301 K C 1.597 178.197 176.600 -0.002 0.000 1.048 301 K CA 1.851 58.149 56.287 0.018 0.000 0.930 301 K CB 0.042 32.547 32.500 0.009 0.000 0.714 301 K HN -0.011 nan 8.250 nan 0.000 0.438 302 D N 0.530 120.938 120.400 0.013 0.000 2.149 302 D HA -0.159 4.481 4.640 0.000 0.000 0.198 302 D C 1.850 178.157 176.300 0.011 0.000 0.990 302 D CA 1.153 55.144 54.000 -0.014 0.000 0.839 302 D CB -0.066 40.740 40.800 0.010 0.000 0.948 302 D HN 0.295 nan 8.370 nan 0.000 0.460 303 I N 0.821 121.453 120.570 0.104 0.000 2.286 303 I HA -0.169 4.001 4.170 0.000 0.000 0.245 303 I C 2.465 178.643 176.117 0.101 0.000 1.104 303 I CA 0.711 62.110 61.300 0.165 0.000 1.397 303 I CB -0.188 38.001 38.000 0.313 0.000 1.072 303 I HN -0.096 nan 8.210 nan 0.000 0.417 304 A N 0.948 123.807 122.820 0.065 0.000 1.903 304 A HA -0.275 4.045 4.320 0.000 0.000 0.219 304 A C 2.285 179.869 177.584 -0.001 0.000 1.191 304 A CA 1.939 53.998 52.037 0.036 0.000 0.638 304 A CB -0.984 18.026 19.000 0.018 0.000 0.823 304 A HN 0.393 nan 8.150 nan 0.000 0.451 305 L N -0.036 121.140 121.223 -0.078 0.000 2.012 305 L HA -0.093 4.247 4.340 0.000 0.000 0.210 305 L C 2.460 179.237 176.870 -0.154 0.000 1.073 305 L CA 2.463 57.177 54.840 -0.210 0.000 0.748 305 L CB -0.985 40.817 42.059 -0.428 0.000 0.891 305 L HN 0.327 nan 8.230 nan 0.000 0.431 306 G N -1.911 106.841 108.800 -0.081 0.000 2.422 306 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 306 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 306 G C 1.419 176.432 174.900 0.188 0.000 1.140 306 G CA 0.741 45.882 45.100 0.068 0.000 0.775 306 G HN 0.546 nan 8.290 nan 0.000 0.545 307 Q N 0.298 120.176 119.800 0.129 0.000 1.994 307 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 307 Q C 2.571 178.639 176.000 0.114 0.000 0.976 307 Q CA 1.450 57.326 55.803 0.122 0.000 0.828 307 Q CB -0.234 28.563 28.738 0.099 0.000 0.894 307 Q HN 0.798 nan 8.270 nan 0.000 0.432 308 E N 0.397 120.657 120.200 0.100 0.000 2.204 308 E HA -0.210 4.140 4.350 0.000 0.000 0.195 308 E C 1.727 178.397 176.600 0.117 0.000 0.990 308 E CA 0.853 57.302 56.400 0.082 0.000 0.821 308 E CB -0.464 29.274 29.700 0.062 0.000 0.750 308 E HN 0.327 nan 8.360 nan 0.000 0.477 309 F N 1.881 121.880 119.950 0.081 0.000 2.216 309 F HA -0.141 4.386 4.527 0.000 0.000 0.300 309 F C 1.761 177.616 175.800 0.091 0.000 1.085 309 F CA 1.205 59.292 58.000 0.145 0.000 1.326 309 F CB 0.129 39.303 39.000 0.290 0.000 1.027 309 F HN -0.111 nan 8.300 nan 0.000 0.497 310 V N 0.038 119.910 119.914 -0.071 0.000 2.795 310 V HA -0.097 4.023 4.120 0.000 0.000 0.243 310 V C 1.706 177.729 176.094 -0.119 0.000 1.069 310 V CA 1.576 63.778 62.300 -0.164 0.000 1.089 310 V CB -0.676 31.160 31.823 0.021 0.000 0.756 310 V HN 0.288 nan 8.190 nan 0.000 0.471 311 N N 0.318 118.991 118.700 -0.046 0.000 2.143 311 N HA -0.061 4.679 4.740 0.000 0.000 0.190 311 N C 1.156 176.639 175.510 -0.045 0.000 1.058 311 N CA 0.481 53.512 53.050 -0.032 0.000 0.860 311 N CB -0.090 38.397 38.487 0.000 0.000 1.044 311 N HN 0.270 nan 8.380 nan 0.000 0.445 312 K N 0.000 120.384 120.400 -0.027 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 312 K CB 0.000 32.502 32.500 0.003 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543