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_B 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 3.160 123.567 120.400 0.012 0.000 2.235 2 K HA 0.777 5.098 4.320 0.000 0.000 0.266 2 K C -1.902 174.710 176.600 0.021 0.000 0.980 2 K CA -0.688 55.611 56.287 0.020 0.000 0.849 2 K CB 1.835 34.349 32.500 0.024 0.000 1.098 2 K HN 0.662 nan 8.250 nan 0.000 0.445 3 V N 2.795 122.725 119.914 0.026 0.000 2.513 3 V HA 0.687 4.807 4.120 0.000 0.000 0.299 3 V C -0.466 175.656 176.094 0.047 0.000 1.035 3 V CA -0.884 61.433 62.300 0.028 0.000 0.889 3 V CB 1.372 33.206 31.823 0.019 0.000 0.988 3 V HN 0.938 nan 8.190 nan 0.000 0.440 4 A N 4.163 127.014 122.820 0.051 0.000 2.330 4 A HA 0.827 5.147 4.320 0.000 0.000 0.313 4 A C -0.931 176.701 177.584 0.080 0.000 1.124 4 A CA -0.526 51.553 52.037 0.069 0.000 0.774 4 A CB 1.566 20.595 19.000 0.047 0.000 1.198 4 A HN 0.651 nan 8.150 nan 0.000 0.465 5 V N 3.973 123.949 119.914 0.102 0.000 2.370 5 V HA 0.342 4.462 4.120 0.000 0.000 0.283 5 V C -0.266 175.918 176.094 0.149 0.000 1.023 5 V CA -0.267 62.094 62.300 0.102 0.000 0.857 5 V CB 1.124 32.994 31.823 0.078 0.000 0.985 5 V HN 0.740 nan 8.190 nan 0.000 0.443 6 L N 4.772 126.083 121.223 0.148 0.000 2.262 6 L HA 0.694 5.034 4.340 0.000 0.000 0.288 6 L C 0.991 177.949 176.870 0.145 0.000 1.035 6 L CA -0.120 54.856 54.840 0.227 0.000 0.820 6 L CB 1.112 43.280 42.059 0.183 0.000 1.204 6 L HN 0.956 nan 8.230 nan 0.000 0.424 7 G N 2.283 111.147 108.800 0.107 0.000 2.173 7 G HA2 -0.174 3.786 3.960 0.000 0.000 0.174 7 G HA3 -0.174 3.786 3.960 0.000 0.000 0.174 7 G C 0.658 175.562 174.900 0.007 0.000 1.025 7 G CA -0.015 45.102 45.100 0.028 0.000 0.706 7 G HN 0.781 nan 8.290 nan 0.000 0.499 8 A N -0.565 122.257 122.820 0.003 0.000 2.209 8 A HA 0.585 4.905 4.320 0.000 0.000 0.212 8 A C 2.419 179.988 177.584 -0.025 0.000 1.158 8 A CA 1.874 53.911 52.037 -0.000 0.000 0.742 8 A CB -0.180 18.831 19.000 0.018 0.000 0.790 8 A HN 1.758 nan 8.150 nan 0.000 0.472 9 A N -0.409 122.383 122.820 -0.047 0.000 2.132 9 A HA 0.464 4.784 4.320 0.000 0.000 0.213 9 A C 1.517 179.080 177.584 -0.035 0.000 1.154 9 A CA 0.772 52.780 52.037 -0.050 0.000 0.753 9 A CB -0.622 18.335 19.000 -0.071 0.000 0.826 9 A HN 0.612 nan 8.150 nan 0.000 0.469 10 G N -1.641 107.142 108.800 -0.028 0.000 2.588 10 G HA2 0.384 4.344 3.960 0.000 0.000 0.278 10 G HA3 0.384 4.344 3.960 0.000 0.000 0.278 10 G C 1.117 176.008 174.900 -0.015 0.000 1.307 10 G CA 0.056 45.144 45.100 -0.020 0.000 1.016 10 G HN 0.391 nan 8.290 nan 0.000 0.503 11 G N -0.612 108.180 108.800 -0.012 0.000 2.446 11 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 11 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 11 G C 1.694 176.590 174.900 -0.005 0.000 1.168 11 G CA 1.039 46.133 45.100 -0.009 0.000 0.771 11 G HN 0.494 nan 8.290 nan 0.000 0.551 12 I N 1.279 121.847 120.570 -0.003 0.000 2.226 12 I HA -0.061 4.109 4.170 0.000 0.000 0.245 12 I C 3.080 179.199 176.117 0.004 0.000 1.100 12 I CA 0.961 62.262 61.300 0.002 0.000 1.374 12 I CB -0.491 37.511 38.000 0.004 0.000 1.057 12 I HN 0.238 nan 8.210 nan 0.000 0.413 13 G N -0.062 108.740 108.800 0.003 0.000 2.422 13 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 13 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 13 G C 1.618 176.520 174.900 0.003 0.000 1.146 13 G CA 0.421 45.525 45.100 0.007 0.000 0.769 13 G HN 0.403 nan 8.290 nan 0.000 0.547 14 Q N -0.128 119.669 119.800 -0.004 0.000 2.137 14 Q HA 0.120 4.460 4.340 0.000 0.000 0.198 14 Q C 3.011 179.008 176.000 -0.004 0.000 0.960 14 Q CA 0.908 56.706 55.803 -0.008 0.000 0.847 14 Q CB -0.131 28.599 28.738 -0.014 0.000 0.915 14 Q HN 0.480 nan 8.270 nan 0.000 0.448 15 A N 0.894 123.713 122.820 -0.002 0.000 1.930 15 A HA -0.150 4.170 4.320 0.000 0.000 0.217 15 A C 2.019 179.605 177.584 0.003 0.000 1.175 15 A CA 0.943 52.980 52.037 -0.001 0.000 0.627 15 A CB -0.482 18.518 19.000 -0.000 0.000 0.815 15 A HN 0.341 nan 8.150 nan 0.000 0.443 16 L N -0.255 120.972 121.223 0.007 0.000 2.056 16 L HA 0.013 4.353 4.340 0.000 0.000 0.207 16 L C 2.534 179.411 176.870 0.012 0.000 1.078 16 L CA 2.220 57.067 54.840 0.013 0.000 0.749 16 L CB -0.652 41.419 42.059 0.020 0.000 0.901 16 L HN 0.290 nan 8.230 nan 0.000 0.433 17 A N -0.714 122.112 122.820 0.011 0.000 2.015 17 A HA -0.103 4.217 4.320 0.000 0.000 0.219 17 A C 2.308 179.895 177.584 0.004 0.000 1.163 17 A CA 1.563 53.606 52.037 0.010 0.000 0.646 17 A CB -0.779 18.225 19.000 0.007 0.000 0.806 17 A HN 0.538 nan 8.150 nan 0.000 0.448 18 L N -0.623 120.600 121.223 0.001 0.000 2.044 18 L HA -0.074 4.266 4.340 0.000 0.000 0.205 18 L C 2.391 179.261 176.870 0.001 0.000 1.075 18 L CA 1.298 56.137 54.840 -0.001 0.000 0.747 18 L CB -0.336 41.721 42.059 -0.003 0.000 0.903 18 L HN 0.407 nan 8.230 nan 0.000 0.435 19 L N -0.338 120.886 121.223 0.002 0.000 2.017 19 L HA -0.276 4.064 4.340 0.000 0.000 0.208 19 L C 2.598 179.469 176.870 0.001 0.000 1.073 19 L CA 1.211 56.052 54.840 0.001 0.000 0.745 19 L CB -0.472 41.589 42.059 0.002 0.000 0.894 19 L HN 0.317 nan 8.230 nan 0.000 0.432 20 L N -0.269 120.956 121.223 0.003 0.000 2.093 20 L HA -0.211 4.129 4.340 0.000 0.000 0.208 20 L C 2.659 179.530 176.870 0.003 0.000 1.085 20 L CA 0.931 55.772 54.840 0.002 0.000 0.755 20 L CB -0.424 41.640 42.059 0.007 0.000 0.904 20 L HN 0.208 nan 8.230 nan 0.000 0.435 21 K N 0.617 121.020 120.400 0.005 0.000 2.057 21 K HA -0.165 4.155 4.320 0.000 0.000 0.207 21 K C 1.996 178.599 176.600 0.004 0.000 1.049 21 K CA 2.128 58.418 56.287 0.005 0.000 0.931 21 K CB -0.477 32.025 32.500 0.004 0.000 0.714 21 K HN 0.374 nan 8.250 nan 0.000 0.440 22 T N -2.410 112.146 114.554 0.003 0.000 3.088 22 T HA 0.048 4.398 4.350 0.000 0.000 0.259 22 T C 1.446 176.146 174.700 -0.001 0.000 1.122 22 T CA 0.607 62.709 62.100 0.002 0.000 1.095 22 T CB 0.014 68.883 68.868 0.002 0.000 0.930 22 T HN 0.329 nan 8.240 nan 0.000 0.508 23 Q N -0.388 119.410 119.800 -0.003 0.000 2.179 23 Q HA 0.443 4.783 4.340 0.000 0.000 0.244 23 Q C 0.195 176.189 176.000 -0.011 0.000 0.808 23 Q CA -0.308 55.490 55.803 -0.007 0.000 0.955 23 Q CB 0.703 29.436 28.738 -0.009 0.000 1.141 23 Q HN 0.426 nan 8.270 nan 0.000 0.485 24 L N 2.317 123.535 121.223 -0.009 0.000 2.473 24 L HA 0.140 4.480 4.340 0.000 0.000 0.268 24 L C -2.039 174.825 176.870 -0.010 0.000 1.215 24 L CA -1.539 53.294 54.840 -0.012 0.000 0.823 24 L CB 0.165 42.219 42.059 -0.007 0.000 1.099 24 L HN -0.156 nan 8.230 nan 0.000 0.483 25 P HA 0.052 nan 4.420 nan 0.000 0.271 25 P C -0.899 176.399 177.300 -0.004 0.000 1.218 25 P CA -0.186 62.909 63.100 -0.010 0.000 0.780 25 P CB 0.676 32.368 31.700 -0.013 0.000 0.901 26 S N 1.754 117.452 115.700 -0.003 0.000 2.563 26 S HA 0.281 4.752 4.470 0.000 0.000 0.294 26 S C 1.516 176.117 174.600 0.001 0.000 1.279 26 S CA 1.164 59.364 58.200 0.000 0.000 1.069 26 S CB -0.560 62.640 63.200 0.000 0.000 0.828 26 S HN 0.910 nan 8.310 nan 0.000 0.497 27 G N 2.686 111.488 108.800 0.004 0.000 2.213 27 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 27 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 27 G C 0.275 175.180 174.900 0.007 0.000 0.991 27 G CA 0.055 45.158 45.100 0.006 0.000 0.629 27 G HN 0.729 nan 8.290 nan 0.000 0.517 28 S N 0.038 115.741 115.700 0.005 0.000 2.608 28 S HA 0.532 5.002 4.470 0.000 0.000 0.261 28 S C 0.124 174.732 174.600 0.015 0.000 1.314 28 S CA 0.175 58.379 58.200 0.007 0.000 0.992 28 S CB 1.832 65.033 63.200 0.002 0.000 0.935 28 S HN 0.523 nan 8.310 nan 0.000 0.564 29 E N -0.027 120.184 120.200 0.020 0.000 2.293 29 E HA 0.558 4.908 4.350 0.000 0.000 0.270 29 E C -1.923 174.699 176.600 0.038 0.000 0.879 29 E CA -0.672 55.746 56.400 0.031 0.000 0.756 29 E CB 1.350 31.072 29.700 0.037 0.000 1.208 29 E HN 0.316 nan 8.360 nan 0.000 0.428 30 L N 3.269 124.520 121.223 0.047 0.000 2.406 30 L HA 0.482 4.822 4.340 0.000 0.000 0.272 30 L C -1.368 175.554 176.870 0.086 0.000 0.980 30 L CA -0.275 54.598 54.840 0.055 0.000 0.831 30 L CB 1.769 43.851 42.059 0.038 0.000 1.253 30 L HN 0.511 nan 8.230 nan 0.000 0.406 31 S N 5.213 120.985 115.700 0.120 0.000 2.482 31 S HA 0.850 5.320 4.470 0.000 0.000 0.303 31 S C -0.656 174.063 174.600 0.200 0.000 1.091 31 S CA -0.861 57.462 58.200 0.206 0.000 1.057 31 S CB 1.441 64.816 63.200 0.291 0.000 1.031 31 S HN 0.571 nan 8.310 nan 0.000 0.485 32 L N 2.761 124.115 121.223 0.218 0.000 2.334 32 L HA 0.684 5.024 4.340 0.000 0.000 0.273 32 L C -1.050 176.004 176.870 0.306 0.000 1.013 32 L CA -1.026 53.925 54.840 0.184 0.000 0.816 32 L CB 1.502 43.606 42.059 0.075 0.000 1.278 32 L HN 0.890 nan 8.230 nan 0.000 0.431 33 Y N 1.665 122.040 120.300 0.125 0.000 2.479 33 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 33 Y C -1.637 174.306 175.900 0.073 0.000 1.055 33 Y CA -0.655 57.525 58.100 0.133 0.000 1.023 33 Y CB 1.964 40.493 38.460 0.116 0.000 1.287 33 Y HN 0.610 nan 8.280 nan 0.000 0.447 34 D N 4.256 123.991 120.400 -1.107 0.000 2.683 34 D HA 0.179 4.819 4.640 0.000 0.000 0.246 34 D C 0.508 176.361 176.300 -0.744 0.000 1.238 34 D CA -0.193 53.318 54.000 -0.814 0.000 0.759 34 D CB 1.561 42.178 40.800 -0.305 0.000 1.349 34 D HN 0.739 nan 8.370 nan 0.000 0.426 35 I N -0.269 120.058 120.570 -0.406 0.000 2.353 35 I HA 0.187 4.357 4.170 0.000 0.000 0.248 35 I C 1.180 177.217 176.117 -0.132 0.000 1.119 35 I CA 0.358 61.545 61.300 -0.189 0.000 1.417 35 I CB -0.493 37.468 38.000 -0.064 0.000 1.078 35 I HN 0.295 nan 8.210 nan 0.000 0.421 36 A N 2.917 125.661 122.820 -0.128 0.000 2.580 36 A HA 0.078 4.398 4.320 0.000 0.000 0.244 36 A C -1.423 176.110 177.584 -0.085 0.000 1.045 36 A CA -0.539 51.445 52.037 -0.088 0.000 0.761 36 A CB -0.602 18.348 19.000 -0.084 0.000 0.962 36 A HN 0.292 nan 8.150 nan 0.000 0.512 37 P HA -0.077 nan 4.420 nan 0.000 0.230 37 P C 1.312 178.582 177.300 -0.050 0.000 1.158 37 P CA 0.500 63.573 63.100 -0.045 0.000 0.769 37 P CB 0.152 31.834 31.700 -0.030 0.000 0.807 38 V N -0.667 119.215 119.914 -0.054 0.000 2.548 38 V HA -0.198 3.922 4.120 0.000 0.000 0.249 38 V C 1.892 177.945 176.094 -0.067 0.000 1.055 38 V CA 2.441 64.708 62.300 -0.054 0.000 1.065 38 V CB -1.476 30.318 31.823 -0.049 0.000 0.681 38 V HN 0.138 nan 8.190 nan 0.000 0.462 39 T N 1.281 115.787 114.554 -0.079 0.000 2.635 39 T HA -0.224 4.126 4.350 0.000 0.000 0.265 39 T C -0.087 174.558 174.700 -0.092 0.000 1.058 39 T CA 2.704 64.751 62.100 -0.089 0.000 1.162 39 T CB -1.616 67.181 68.868 -0.119 0.000 0.859 39 T HN 0.511 nan 8.240 nan 0.000 0.449 40 P HA -0.003 nan 4.420 nan 0.000 0.216 40 P C 1.632 178.859 177.300 -0.122 0.000 1.150 40 P CA 1.276 64.296 63.100 -0.134 0.000 0.837 40 P CB -0.450 31.175 31.700 -0.124 0.000 0.786 41 G N -0.663 108.079 108.800 -0.097 0.000 2.484 41 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 41 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 41 G C 1.503 176.341 174.900 -0.103 0.000 1.130 41 G CA 0.256 45.298 45.100 -0.097 0.000 0.784 41 G HN 0.162 nan 8.290 nan 0.000 0.543 42 V N 1.127 120.987 119.914 -0.090 0.000 2.548 42 V HA -0.058 4.062 4.120 0.000 0.000 0.249 42 V C 3.172 179.211 176.094 -0.092 0.000 1.055 42 V CA 1.771 64.023 62.300 -0.080 0.000 1.065 42 V CB -0.338 31.447 31.823 -0.062 0.000 0.681 42 V HN 0.446 nan 8.190 nan 0.000 0.462 43 A N -0.318 122.441 122.820 -0.102 0.000 1.897 43 A HA -0.100 4.220 4.320 0.000 0.000 0.215 43 A C 2.371 179.873 177.584 -0.136 0.000 1.181 43 A CA 1.625 53.599 52.037 -0.105 0.000 0.620 43 A CB -0.525 18.402 19.000 -0.122 0.000 0.821 43 A HN 0.305 nan 8.150 nan 0.000 0.443 44 V N 0.868 120.683 119.914 -0.166 0.000 2.343 44 V HA -0.256 3.864 4.120 0.000 0.000 0.247 44 V C 2.442 178.284 176.094 -0.420 0.000 1.051 44 V CA 2.486 64.645 62.300 -0.235 0.000 1.036 44 V CB -0.707 31.002 31.823 -0.191 0.000 0.654 44 V HN 0.713 nan 8.190 nan 0.000 0.451 45 D N 0.155 120.370 120.400 -0.308 0.000 2.097 45 D HA -0.167 4.473 4.640 0.000 0.000 0.195 45 D C 2.019 178.193 176.300 -0.211 0.000 0.989 45 D CA 1.599 55.423 54.000 -0.294 0.000 0.827 45 D CB -0.243 40.467 40.800 -0.149 0.000 0.966 45 D HN 0.392 nan 8.370 nan 0.000 0.456 46 L N 0.493 121.638 121.223 -0.130 0.000 2.141 46 L HA -0.121 4.219 4.340 0.000 0.000 0.209 46 L C 2.590 179.436 176.870 -0.040 0.000 1.094 46 L CA 1.199 56.002 54.840 -0.063 0.000 0.763 46 L CB -0.546 41.488 42.059 -0.042 0.000 0.908 46 L HN 0.122 nan 8.230 nan 0.000 0.437 47 S N -1.567 114.089 115.700 -0.073 0.000 2.440 47 S HA -0.241 4.229 4.470 0.000 0.000 0.238 47 S C 1.605 176.281 174.600 0.128 0.000 1.010 47 S CA 1.050 59.253 58.200 0.004 0.000 0.972 47 S CB -0.795 62.400 63.200 -0.008 0.000 0.774 47 S HN 0.577 nan 8.310 nan 0.000 0.501 48 H N 0.182 119.244 119.070 -0.014 0.000 2.555 48 H HA 0.330 4.886 4.556 0.000 0.000 0.269 48 H C 0.149 175.471 175.328 -0.009 0.000 0.988 48 H CA -0.105 55.936 56.048 -0.011 0.000 1.178 48 H CB 0.057 29.812 29.762 -0.012 0.000 1.373 48 H HN 0.420 nan 8.280 nan 0.000 0.588 49 I N 3.153 123.786 120.570 0.105 0.000 2.441 49 I HA 0.070 4.240 4.170 0.000 0.000 0.287 49 I C -1.965 174.176 176.117 0.040 0.000 1.049 49 I CA -2.063 59.270 61.300 0.055 0.000 1.381 49 I CB 1.200 39.219 38.000 0.033 0.000 1.409 49 I HN -0.139 nan 8.210 nan 0.000 0.523 50 P HA 0.092 nan 4.420 nan 0.000 0.230 50 P C -0.555 176.752 177.300 0.013 0.000 1.791 50 P CA -0.064 63.046 63.100 0.016 0.000 1.020 50 P CB -0.496 31.209 31.700 0.009 0.000 1.977 51 T N -2.817 111.746 114.554 0.014 0.000 2.906 51 T HA 0.625 4.975 4.350 0.000 0.000 0.295 51 T C 0.382 175.089 174.700 0.011 0.000 1.061 51 T CA -1.047 61.059 62.100 0.010 0.000 1.000 51 T CB 1.811 70.685 68.868 0.009 0.000 1.103 51 T HN -0.002 nan 8.240 nan 0.000 0.486 52 A N 1.853 124.678 122.820 0.008 0.000 2.810 52 A HA 0.538 4.858 4.320 0.000 0.000 0.247 52 A C 0.156 177.746 177.584 0.009 0.000 1.576 52 A CA -0.396 51.646 52.037 0.008 0.000 1.294 52 A CB -1.144 17.859 19.000 0.006 0.000 0.976 52 A HN 0.771 nan 8.150 nan 0.000 0.631 53 V N 0.831 120.752 119.914 0.012 0.000 2.409 53 V HA 0.197 4.317 4.120 0.000 0.000 0.290 53 V C 0.197 176.301 176.094 0.017 0.000 1.017 53 V CA -0.832 61.476 62.300 0.013 0.000 0.841 53 V CB 1.528 33.358 31.823 0.011 0.000 1.003 53 V HN 0.615 nan 8.190 nan 0.000 0.426 54 K N 4.574 124.986 120.400 0.020 0.000 2.379 54 K HA 0.519 4.839 4.320 0.000 0.000 0.284 54 K C -0.802 175.814 176.600 0.027 0.000 1.044 54 K CA -0.071 56.231 56.287 0.024 0.000 0.974 54 K CB 0.768 33.285 32.500 0.028 0.000 0.962 54 K HN 0.683 nan 8.250 nan 0.000 0.474 55 I N 3.250 123.831 120.570 0.018 0.000 2.689 55 I HA 0.404 4.574 4.170 0.000 0.000 0.299 55 I C -1.364 174.747 176.117 -0.010 0.000 1.059 55 I CA -0.670 60.639 61.300 0.014 0.000 1.055 55 I CB 1.522 39.522 38.000 -0.000 0.000 1.243 55 I HN 0.614 nan 8.210 nan 0.000 0.425 56 K N 3.664 124.057 120.400 -0.012 0.000 2.546 56 K HA 0.649 4.969 4.320 0.000 0.000 0.264 56 K C -1.183 175.293 176.600 -0.208 0.000 0.937 56 K CA -0.827 55.381 56.287 -0.131 0.000 0.833 56 K CB 2.243 34.697 32.500 -0.077 0.000 1.378 56 K HN 0.734 nan 8.250 nan 0.000 0.432 57 G N 1.618 110.137 108.800 -0.469 0.000 2.495 57 G HA2 0.764 4.724 3.960 0.000 0.000 0.318 57 G HA3 0.764 4.724 3.960 0.000 0.000 0.318 57 G C -1.480 173.013 174.900 -0.678 0.000 1.257 57 G CA -0.441 44.441 45.100 -0.363 0.000 0.962 57 G HN 0.300 nan 8.290 nan 0.000 0.483 58 F N 0.357 120.342 119.950 0.059 0.000 2.556 58 F HA 0.694 5.221 4.527 -0.000 0.000 0.314 58 F C 0.438 176.258 175.800 0.034 0.000 1.106 58 F CA -0.813 57.244 58.000 0.094 0.000 0.911 58 F CB 2.775 41.891 39.000 0.192 0.000 1.190 58 F HN 0.493 nan 8.300 nan 0.000 0.448 59 S N 0.877 116.682 115.700 0.176 0.000 2.689 59 S HA 0.953 5.423 4.470 0.000 0.000 0.306 59 S C -0.170 174.511 174.600 0.136 0.000 1.104 59 S CA 0.240 58.454 58.200 0.024 0.000 0.973 59 S CB 1.673 64.866 63.200 -0.011 0.000 1.121 59 S HN 1.422 nan 8.310 nan 0.000 0.523 60 G N 1.462 110.312 108.800 0.084 0.000 2.331 60 G HA2 0.003 3.963 3.960 0.000 0.000 0.402 60 G HA3 0.003 3.963 3.960 0.000 0.000 0.402 60 G C -0.393 174.637 174.900 0.216 0.000 1.275 60 G CA -0.096 45.096 45.100 0.155 0.000 1.003 60 G HN 0.599 nan 8.290 nan 0.000 0.500 61 E N -0.700 119.603 120.200 0.172 0.000 2.415 61 E HA 0.139 4.489 4.350 0.000 0.000 0.197 61 E C -0.155 176.523 176.600 0.129 0.000 1.007 61 E CA 0.160 56.651 56.400 0.151 0.000 0.890 61 E CB 0.489 30.237 29.700 0.079 0.000 0.891 61 E HN 0.317 nan 8.360 nan 0.000 0.496 62 D N -0.217 120.251 120.400 0.114 0.000 2.359 62 D HA 0.240 4.880 4.640 0.000 0.000 0.230 62 D C 0.215 176.446 176.300 -0.116 0.000 1.118 62 D CA -0.164 53.834 54.000 -0.004 0.000 0.844 62 D CB 1.402 42.200 40.800 -0.005 0.000 1.059 62 D HN 0.031 nan 8.370 nan 0.000 0.493 63 A N 2.748 125.287 122.820 -0.467 0.000 2.132 63 A HA -0.014 4.307 4.320 0.000 0.000 0.213 63 A C 2.034 179.311 177.584 -0.511 0.000 1.154 63 A CA 0.637 52.063 52.037 -1.018 0.000 0.753 63 A CB -0.304 17.942 19.000 -1.257 0.000 0.826 63 A HN 0.604 nan 8.150 nan 0.000 0.469 64 T N 1.784 116.144 114.554 -0.323 0.000 2.684 64 T HA -0.166 4.184 4.350 0.000 0.000 0.267 64 T C -0.185 174.344 174.700 -0.285 0.000 1.032 64 T CA 2.115 64.071 62.100 -0.239 0.000 1.155 64 T CB -1.241 67.533 68.868 -0.155 0.000 0.857 64 T HN 0.555 nan 8.240 nan 0.000 0.457 65 P HA 0.046 nan 4.420 nan 0.000 0.220 65 P C 0.841 177.660 177.300 -0.802 0.000 1.148 65 P CA 1.273 64.036 63.100 -0.562 0.000 0.803 65 P CB -0.062 31.249 31.700 -0.649 0.000 0.782 66 A N -1.320 121.062 122.820 -0.730 0.000 2.348 66 A HA 0.268 4.588 4.320 0.000 0.000 0.224 66 A C 1.939 179.414 177.584 -0.183 0.000 1.227 66 A CA -0.070 51.705 52.037 -0.436 0.000 0.885 66 A CB -0.767 18.144 19.000 -0.149 0.000 0.933 66 A HN 0.104 nan 8.150 nan 0.000 0.506 67 L N -0.544 120.558 121.223 -0.201 0.000 2.513 67 L HA 0.111 4.451 4.340 0.000 0.000 0.222 67 L C 0.207 177.025 176.870 -0.087 0.000 1.096 67 L CA -0.177 54.592 54.840 -0.118 0.000 0.857 67 L CB -0.106 41.875 42.059 -0.130 0.000 1.026 67 L HN 0.178 nan 8.230 nan 0.000 0.469 68 E N 1.299 121.434 120.200 -0.108 0.000 2.604 68 E HA -0.096 4.254 4.350 0.000 0.000 0.267 68 E C 1.137 177.714 176.600 -0.038 0.000 0.970 68 E CA 0.971 57.329 56.400 -0.070 0.000 0.956 68 E CB 0.122 29.778 29.700 -0.073 0.000 0.939 68 E HN 0.342 nan 8.360 nan 0.000 0.465 69 G N 1.903 110.689 108.800 -0.023 0.000 2.439 69 G HA2 -0.272 3.688 3.960 0.000 0.000 0.305 69 G HA3 -0.272 3.688 3.960 0.000 0.000 0.305 69 G C 0.483 175.382 174.900 -0.002 0.000 0.966 69 G CA 0.735 45.830 45.100 -0.008 0.000 0.890 69 G HN 0.727 nan 8.290 nan 0.000 0.513 70 A N -0.776 122.041 122.820 -0.005 0.000 2.388 70 A HA 0.584 4.904 4.320 0.000 0.000 0.257 70 A C 1.081 178.673 177.584 0.014 0.000 1.095 70 A CA 0.285 52.326 52.037 0.006 0.000 0.791 70 A CB 0.544 19.546 19.000 0.003 0.000 1.029 70 A HN 0.252 nan 8.150 nan 0.000 0.489 71 D N 0.532 120.943 120.400 0.017 0.000 2.379 71 D HA 0.140 4.780 4.640 0.000 0.000 0.218 71 D C -0.151 176.167 176.300 0.030 0.000 1.006 71 D CA 1.149 55.161 54.000 0.020 0.000 0.893 71 D CB 0.600 41.406 40.800 0.011 0.000 1.019 71 D HN 0.269 nan 8.370 nan 0.000 0.503 72 V N 1.519 121.449 119.914 0.027 0.000 2.638 72 V HA 0.354 4.474 4.120 0.000 0.000 0.306 72 V C -0.346 175.777 176.094 0.048 0.000 1.052 72 V CA -0.779 61.542 62.300 0.036 0.000 0.885 72 V CB 2.893 34.717 31.823 0.001 0.000 0.999 72 V HN -0.252 nan 8.190 nan 0.000 0.424 73 V N 5.949 125.906 119.914 0.072 0.000 2.409 73 V HA 0.471 4.591 4.120 0.000 0.000 0.290 73 V C -0.413 175.736 176.094 0.091 0.000 1.017 73 V CA -0.366 61.975 62.300 0.070 0.000 0.841 73 V CB 1.658 33.517 31.823 0.060 0.000 1.003 73 V HN 0.648 nan 8.190 nan 0.000 0.426 74 L N 6.056 127.329 121.223 0.084 0.000 2.282 74 L HA 0.602 4.942 4.340 0.000 0.000 0.288 74 L C -0.504 176.412 176.870 0.077 0.000 1.033 74 L CA -0.408 54.487 54.840 0.091 0.000 0.807 74 L CB 1.721 43.831 42.059 0.086 0.000 1.209 74 L HN 0.481 nan 8.230 nan 0.000 0.423 75 I N 2.802 123.412 120.570 0.067 0.000 2.354 75 I HA 0.143 4.313 4.170 0.000 0.000 0.286 75 I C 0.573 176.711 176.117 0.036 0.000 1.007 75 I CA 0.075 61.407 61.300 0.054 0.000 1.167 75 I CB 1.571 39.596 38.000 0.042 0.000 1.320 75 I HN 0.675 nan 8.210 nan 0.000 0.458 76 S N 3.602 119.325 115.700 0.038 0.000 2.730 76 S HA 0.417 4.887 4.470 0.000 0.000 0.244 76 S C 0.669 175.279 174.600 0.017 0.000 1.022 76 S CA -0.510 57.703 58.200 0.022 0.000 1.014 76 S CB 0.428 63.641 63.200 0.021 0.000 0.963 76 S HN 0.590 nan 8.310 nan 0.000 0.540 77 A N 1.163 123.999 122.820 0.027 0.000 2.433 77 A HA 0.704 5.024 4.320 0.000 0.000 0.250 77 A C 1.238 178.822 177.584 -0.001 0.000 1.113 77 A CA 0.520 52.569 52.037 0.020 0.000 0.794 77 A CB -0.832 18.194 19.000 0.044 0.000 1.067 77 A HN 1.794 nan 8.150 nan 0.000 0.510 78 G N -2.341 106.455 108.800 -0.007 0.000 2.337 78 G HA2 0.384 4.344 3.960 0.000 0.000 0.197 78 G HA3 0.384 4.344 3.960 0.000 0.000 0.197 78 G C -0.702 174.188 174.900 -0.016 0.000 1.238 78 G CA -0.219 44.870 45.100 -0.018 0.000 1.119 78 G HN 1.907 nan 8.290 nan 0.000 0.514 79 V N -0.523 119.381 119.914 -0.017 0.000 3.188 79 V HA 0.928 5.048 4.120 0.000 0.000 0.305 79 V C 0.433 176.520 176.094 -0.012 0.000 1.232 79 V CA -0.055 62.238 62.300 -0.013 0.000 1.043 79 V CB 1.434 33.251 31.823 -0.011 0.000 1.068 79 V HN 2.510 nan 8.190 nan 0.000 0.439 80 A N 1.384 124.197 122.820 -0.011 0.000 2.430 80 A HA 0.874 5.194 4.320 0.000 0.000 0.300 80 A C -0.293 177.284 177.584 -0.011 0.000 1.124 80 A CA -0.932 51.098 52.037 -0.012 0.000 0.766 80 A CB 1.438 20.430 19.000 -0.014 0.000 1.328 80 A HN 1.016 nan 8.150 nan 0.000 0.424 81 R N 0.472 120.964 120.500 -0.014 0.000 2.623 81 R HA 0.397 4.737 4.340 0.000 0.000 0.271 81 R C -0.730 175.564 176.300 -0.011 0.000 1.043 81 R CA 0.094 56.187 56.100 -0.013 0.000 1.083 81 R CB 0.126 30.414 30.300 -0.019 0.000 0.974 81 R HN 0.465 nan 8.270 nan 0.000 0.436 82 K N 1.982 122.377 120.400 -0.008 0.000 2.393 82 K HA 0.417 4.737 4.320 0.000 0.000 0.241 82 K C -2.325 174.270 176.600 -0.008 0.000 1.055 82 K CA -2.025 54.258 56.287 -0.007 0.000 0.951 82 K CB 0.573 33.070 32.500 -0.004 0.000 1.285 82 K HN 0.549 nan 8.250 nan 0.000 0.500 83 P HA 0.001 nan 4.420 nan 0.000 0.264 83 P C 0.279 177.575 177.300 -0.007 0.000 1.193 83 P CA 0.758 63.854 63.100 -0.007 0.000 0.763 83 P CB 0.862 32.558 31.700 -0.006 0.000 0.810 84 G N 2.754 111.549 108.800 -0.009 0.000 2.784 84 G HA2 -0.206 3.754 3.960 0.000 0.000 0.204 84 G HA3 -0.206 3.754 3.960 0.000 0.000 0.204 84 G C 0.348 175.242 174.900 -0.010 0.000 1.300 84 G CA -0.233 44.862 45.100 -0.008 0.000 0.863 84 G HN 0.453 nan 8.290 nan 0.000 0.541 85 M N 1.399 120.993 119.600 -0.008 0.000 2.198 85 M HA 0.265 4.745 4.480 0.000 0.000 0.292 85 M C 1.032 177.322 176.300 -0.016 0.000 1.150 85 M CA 0.736 56.030 55.300 -0.009 0.000 1.168 85 M CB 0.052 32.649 32.600 -0.004 0.000 1.388 85 M HN 0.408 nan 8.290 nan 0.000 0.447 86 D N 0.151 120.540 120.400 -0.020 0.000 2.818 86 D HA 0.267 4.907 4.640 0.000 0.000 0.250 86 D C 1.063 177.338 176.300 -0.041 0.000 1.496 86 D CA 0.415 54.396 54.000 -0.031 0.000 1.192 86 D CB 0.633 41.413 40.800 -0.034 0.000 0.963 86 D HN 0.504 nan 8.370 nan 0.000 0.259 87 R N -1.297 119.178 120.500 -0.042 0.000 2.320 87 R HA 0.133 4.473 4.340 0.000 0.000 0.218 87 R C -0.434 175.844 176.300 -0.036 0.000 0.694 87 R CA 0.133 56.203 56.100 -0.050 0.000 0.936 87 R CB 0.640 30.886 30.300 -0.089 0.000 1.574 87 R HN -0.075 nan 8.270 nan 0.000 0.463 88 S N 0.871 116.549 115.700 -0.037 0.000 2.384 88 S HA 0.232 4.702 4.470 0.000 0.000 0.227 88 S C -0.481 174.109 174.600 -0.017 0.000 1.257 88 S CA -0.499 57.670 58.200 -0.052 0.000 1.249 88 S CB 0.581 63.726 63.200 -0.090 0.000 1.018 88 S HN 0.173 nan 8.310 nan 0.000 0.478 89 D N 0.685 121.106 120.400 0.035 0.000 2.760 89 D HA 0.159 4.800 4.640 0.000 0.000 0.285 89 D C 1.293 177.657 176.300 0.106 0.000 1.178 89 D CA 0.128 54.163 54.000 0.058 0.000 1.031 89 D CB -0.139 40.677 40.800 0.027 0.000 1.544 89 D HN 0.251 nan 8.370 nan 0.000 0.468 90 L N 1.626 122.899 121.223 0.083 0.000 2.711 90 L HA 0.056 4.396 4.340 0.000 0.000 0.242 90 L C 1.937 178.865 176.870 0.098 0.000 1.153 90 L CA -0.132 54.750 54.840 0.069 0.000 0.898 90 L CB -0.533 41.544 42.059 0.029 0.000 1.044 90 L HN -0.100 nan 8.230 nan 0.000 0.437 91 F N 2.310 122.248 119.950 -0.021 0.000 2.037 91 F HA -0.385 4.142 4.527 -0.000 0.000 0.296 91 F C 2.054 177.840 175.800 -0.024 0.000 1.132 91 F CA 2.362 60.342 58.000 -0.033 0.000 1.211 91 F CB -0.477 38.524 39.000 0.001 0.000 0.951 91 F HN 0.220 nan 8.300 nan 0.000 0.503 92 N N -0.258 118.383 118.700 -0.098 0.000 2.205 92 N HA -0.175 4.565 4.740 0.000 0.000 0.186 92 N C 1.776 177.231 175.510 -0.092 0.000 1.015 92 N CA 1.563 54.550 53.050 -0.104 0.000 0.862 92 N CB -0.403 38.126 38.487 0.069 0.000 0.986 92 N HN 0.257 nan 8.380 nan 0.000 0.429 93 V N 1.423 121.303 119.914 -0.058 0.000 2.214 93 V HA -0.286 3.834 4.120 0.000 0.000 0.244 93 V C 1.850 177.893 176.094 -0.086 0.000 1.045 93 V CA 1.823 64.096 62.300 -0.044 0.000 0.993 93 V CB -0.570 31.242 31.823 -0.019 0.000 0.633 93 V HN 0.426 nan 8.190 nan 0.000 0.449 94 N N 0.617 119.246 118.700 -0.119 0.000 2.148 94 N HA -0.042 4.698 4.740 0.000 0.000 0.186 94 N C 1.979 177.338 175.510 -0.251 0.000 1.031 94 N CA 1.539 54.505 53.050 -0.139 0.000 0.848 94 N CB -0.811 37.617 38.487 -0.099 0.000 1.005 94 N HN 0.448 nan 8.380 nan 0.000 0.427 95 A N 1.166 123.708 122.820 -0.464 0.000 1.985 95 A HA -0.196 4.124 4.320 0.000 0.000 0.223 95 A C 2.370 179.559 177.584 -0.657 0.000 1.189 95 A CA 2.381 53.917 52.037 -0.835 0.000 0.658 95 A CB -1.460 16.478 19.000 -1.771 0.000 0.820 95 A HN 0.414 nan 8.150 nan 0.000 0.464 96 G N -0.482 108.117 108.800 -0.335 0.000 2.453 96 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 96 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 96 G C 1.605 176.480 174.900 -0.041 0.000 1.201 96 G CA 1.031 46.113 45.100 -0.030 0.000 0.784 96 G HN 0.626 nan 8.290 nan 0.000 0.545 97 I N 0.458 120.991 120.570 -0.061 0.000 2.286 97 I HA -0.140 4.030 4.170 0.000 0.000 0.248 97 I C 2.645 178.741 176.117 -0.036 0.000 1.115 97 I CA 0.799 62.084 61.300 -0.025 0.000 1.392 97 I CB 0.026 38.019 38.000 -0.013 0.000 1.065 97 I HN 0.072 nan 8.210 nan 0.000 0.418 98 V N 1.490 121.350 119.914 -0.089 0.000 2.295 98 V HA -0.294 3.826 4.120 0.000 0.000 0.246 98 V C 2.623 178.676 176.094 -0.067 0.000 1.049 98 V CA 1.941 64.190 62.300 -0.085 0.000 1.024 98 V CB -0.967 30.773 31.823 -0.140 0.000 0.648 98 V HN 0.425 nan 8.190 nan 0.000 0.447 99 K N 0.576 120.927 120.400 -0.082 0.000 2.020 99 K HA -0.257 4.063 4.320 0.000 0.000 0.212 99 K C 2.143 178.748 176.600 0.008 0.000 1.050 99 K CA 2.100 58.381 56.287 -0.010 0.000 0.929 99 K CB -0.707 31.846 32.500 0.089 0.000 0.714 99 K HN 0.511 nan 8.250 nan 0.000 0.443 100 N N 1.052 119.758 118.700 0.011 0.000 2.084 100 N HA -0.155 4.585 4.740 0.000 0.000 0.190 100 N C 2.176 177.684 175.510 -0.004 0.000 1.030 100 N CA 1.299 54.356 53.050 0.012 0.000 0.849 100 N CB -0.189 38.311 38.487 0.022 0.000 1.012 100 N HN 0.176 nan 8.380 nan 0.000 0.423 101 L N 0.608 121.829 121.223 -0.003 0.000 2.046 101 L HA -0.124 4.216 4.340 0.000 0.000 0.208 101 L C 2.544 179.400 176.870 -0.024 0.000 1.077 101 L CA 0.735 55.566 54.840 -0.015 0.000 0.747 101 L CB -0.443 41.624 42.059 0.014 0.000 0.896 101 L HN -0.014 nan 8.230 nan 0.000 0.432 102 V N -0.327 119.578 119.914 -0.015 0.000 2.469 102 V HA -0.309 3.811 4.120 0.000 0.000 0.251 102 V C 2.484 178.571 176.094 -0.012 0.000 1.064 102 V CA 1.643 63.937 62.300 -0.010 0.000 1.066 102 V CB -0.615 31.200 31.823 -0.013 0.000 0.667 102 V HN 0.528 nan 8.190 nan 0.000 0.461 103 Q N -0.415 119.377 119.800 -0.014 0.000 2.084 103 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 103 Q C 2.328 178.312 176.000 -0.026 0.000 0.978 103 Q CA 1.706 57.502 55.803 -0.013 0.000 0.844 103 Q CB -0.244 28.490 28.738 -0.008 0.000 0.898 103 Q HN 0.701 nan 8.270 nan 0.000 0.426 104 Q N 0.002 119.775 119.800 -0.046 0.000 2.224 104 Q HA -0.105 4.236 4.340 0.000 0.000 0.203 104 Q C 2.219 178.179 176.000 -0.066 0.000 0.970 104 Q CA 1.068 56.828 55.803 -0.071 0.000 0.865 104 Q CB 0.029 28.696 28.738 -0.120 0.000 0.922 104 Q HN 0.204 nan 8.270 nan 0.000 0.445 105 V N 1.132 121.016 119.914 -0.049 0.000 2.237 105 V HA -0.289 3.831 4.120 0.000 0.000 0.245 105 V C 2.368 178.454 176.094 -0.013 0.000 1.046 105 V CA 1.908 64.190 62.300 -0.030 0.000 1.007 105 V CB -1.133 30.686 31.823 -0.006 0.000 0.638 105 V HN 0.400 nan 8.190 nan 0.000 0.445 106 A N -0.290 122.529 122.820 -0.002 0.000 1.927 106 A HA -0.313 4.007 4.320 0.000 0.000 0.220 106 A C 2.287 179.870 177.584 -0.001 0.000 1.185 106 A CA 2.415 54.457 52.037 0.009 0.000 0.639 106 A CB -0.528 18.479 19.000 0.013 0.000 0.820 106 A HN 0.581 nan 8.150 nan 0.000 0.451 107 K N -1.576 118.816 120.400 -0.014 0.000 2.103 107 K HA -0.048 4.272 4.320 0.000 0.000 0.204 107 K C 1.822 178.407 176.600 -0.024 0.000 1.052 107 K CA 1.671 57.947 56.287 -0.018 0.000 0.945 107 K CB -0.129 32.355 32.500 -0.026 0.000 0.722 107 K HN 0.539 nan 8.250 nan 0.000 0.443 108 T N -0.444 114.090 114.554 -0.034 0.000 3.042 108 T HA 0.002 4.352 4.350 0.000 0.000 0.245 108 T C 1.191 175.874 174.700 -0.029 0.000 1.029 108 T CA 0.568 62.642 62.100 -0.042 0.000 1.120 108 T CB 0.197 69.023 68.868 -0.070 0.000 0.917 108 T HN 0.384 nan 8.240 nan 0.000 0.467 109 C N 0.682 119.971 119.300 -0.018 0.000 3.246 109 C HA 0.483 4.943 4.460 0.000 0.000 0.204 109 C C -2.032 172.966 174.990 0.014 0.000 1.879 109 C CA -1.862 57.153 59.018 -0.004 0.000 1.318 109 C CB -0.274 27.462 27.740 -0.007 0.000 2.288 109 C HN 0.142 nan 8.230 nan 0.000 0.530 110 P HA -0.191 nan 4.420 nan 0.000 0.218 110 P C 1.497 178.822 177.300 0.042 0.000 1.152 110 P CA 1.871 64.991 63.100 0.033 0.000 0.857 110 P CB 0.085 31.802 31.700 0.028 0.000 0.787 111 K N -1.242 119.177 120.400 0.032 0.000 2.487 111 K HA 0.215 4.535 4.320 0.000 0.000 0.192 111 K C 0.769 177.396 176.600 0.045 0.000 1.027 111 K CA -0.265 56.043 56.287 0.034 0.000 1.054 111 K CB -0.015 32.498 32.500 0.023 0.000 0.824 111 K HN 0.128 nan 8.250 nan 0.000 0.510 112 A N 0.558 123.409 122.820 0.052 0.000 2.286 112 A HA 0.260 4.580 4.320 0.000 0.000 0.286 112 A C -0.153 177.495 177.584 0.106 0.000 1.097 112 A CA -0.631 51.444 52.037 0.064 0.000 0.821 112 A CB 0.569 19.600 19.000 0.051 0.000 1.076 112 A HN 0.256 nan 8.150 nan 0.000 0.490 113 C N 1.166 120.546 119.300 0.133 0.000 2.435 113 C HA 0.483 4.943 4.460 0.000 0.000 0.375 113 C C 0.260 175.395 174.990 0.241 0.000 1.281 113 C CA -0.044 59.121 59.018 0.246 0.000 1.963 113 C CB -1.310 26.598 27.740 0.281 0.000 2.490 113 C HN 0.574 nan 8.230 nan 0.000 0.557 114 I N 3.023 123.781 120.570 0.314 0.000 2.362 114 I HA 0.479 4.649 4.170 0.000 0.000 0.289 114 I C 0.749 177.090 176.117 0.373 0.000 0.994 114 I CA 0.294 61.748 61.300 0.257 0.000 1.158 114 I CB 1.188 39.297 38.000 0.182 0.000 1.315 114 I HN 0.808 nan 8.210 nan 0.000 0.451 115 G N 7.480 116.450 108.800 0.284 0.000 2.370 115 G HA2 0.597 4.557 3.960 0.000 0.000 0.317 115 G HA3 0.597 4.557 3.960 0.000 0.000 0.317 115 G C -0.514 174.464 174.900 0.130 0.000 1.162 115 G CA -0.386 44.880 45.100 0.277 0.000 0.922 115 G HN 0.345 nan 8.290 nan 0.000 0.454 116 I N 3.592 124.209 120.570 0.077 0.000 2.315 116 I HA 0.299 4.469 4.170 0.000 0.000 0.291 116 I C 0.590 176.680 176.117 -0.046 0.000 1.006 116 I CA -0.291 61.019 61.300 0.016 0.000 1.265 116 I CB 1.513 39.517 38.000 0.006 0.000 1.387 116 I HN 0.470 nan 8.210 nan 0.000 0.475 117 I N 3.122 123.674 120.570 -0.030 0.000 3.445 117 I HA -0.011 4.159 4.170 0.000 0.000 0.288 117 I C 0.872 176.977 176.117 -0.021 0.000 1.198 117 I CA 0.449 61.723 61.300 -0.044 0.000 1.417 117 I CB 0.167 38.155 38.000 -0.020 0.000 1.205 117 I HN 0.483 nan 8.210 nan 0.000 0.448 118 T N 3.773 118.316 114.554 -0.018 0.000 2.709 118 T HA -0.058 4.292 4.350 0.000 0.000 0.269 118 T C 0.308 174.992 174.700 -0.027 0.000 1.008 118 T CA 0.317 62.405 62.100 -0.021 0.000 1.194 118 T CB -0.435 68.414 68.868 -0.032 0.000 0.986 118 T HN 0.151 nan 8.240 nan 0.000 0.508 119 N N 4.336 123.024 118.700 -0.019 0.000 2.424 119 N HA 0.239 4.979 4.740 0.000 0.000 0.257 119 N C -2.332 173.166 175.510 -0.021 0.000 1.250 119 N CA -1.443 51.591 53.050 -0.026 0.000 0.946 119 N CB 0.800 39.263 38.487 -0.041 0.000 1.175 119 N HN 0.351 nan 8.380 nan 0.000 0.477 120 P HA 0.109 nan 4.420 nan 0.000 0.293 120 P C 0.944 178.198 177.300 -0.076 0.000 1.313 120 P CA -0.266 62.804 63.100 -0.050 0.000 0.787 120 P CB 1.087 32.759 31.700 -0.046 0.000 0.910 121 V N 3.557 123.414 119.914 -0.095 0.000 2.278 121 V HA -0.341 3.779 4.120 0.000 0.000 0.251 121 V C 2.153 178.049 176.094 -0.330 0.000 1.062 121 V CA 2.275 64.467 62.300 -0.181 0.000 1.038 121 V CB -1.349 30.359 31.823 -0.191 0.000 0.646 121 V HN 0.511 nan 8.190 nan 0.000 0.447 122 N N 0.093 118.523 118.700 -0.450 0.000 2.096 122 N HA -0.183 4.557 4.740 0.000 0.000 0.195 122 N C 1.803 177.291 175.510 -0.036 0.000 1.017 122 N CA 2.297 55.113 53.050 -0.390 0.000 0.870 122 N CB -0.666 37.715 38.487 -0.177 0.000 1.024 122 N HN 0.586 nan 8.380 nan 0.000 0.434 123 T N -0.833 113.693 114.554 -0.047 0.000 2.953 123 T HA -0.025 4.325 4.350 0.000 0.000 0.247 123 T C 2.028 176.721 174.700 -0.011 0.000 1.029 123 T CA 1.450 63.563 62.100 0.022 0.000 1.144 123 T CB -0.602 68.311 68.868 0.075 0.000 0.870 123 T HN 0.489 nan 8.240 nan 0.000 0.446 124 T N 1.222 115.749 114.554 -0.046 0.000 2.849 124 T HA -0.077 4.273 4.350 0.000 0.000 0.270 124 T C 1.992 176.622 174.700 -0.117 0.000 1.066 124 T CA 0.774 62.818 62.100 -0.093 0.000 1.130 124 T CB -0.935 67.878 68.868 -0.091 0.000 0.864 124 T HN 0.146 nan 8.240 nan 0.000 0.481 125 V N 1.969 121.799 119.914 -0.140 0.000 2.323 125 V HA -0.015 4.105 4.120 0.000 0.000 0.244 125 V C 3.236 179.106 176.094 -0.373 0.000 1.041 125 V CA 1.472 63.644 62.300 -0.214 0.000 1.025 125 V CB -1.405 30.312 31.823 -0.176 0.000 0.656 125 V HN 0.666 nan 8.190 nan 0.000 0.451 126 A N 0.061 122.604 122.820 -0.462 0.000 1.917 126 A HA -0.234 4.086 4.320 0.000 0.000 0.219 126 A C 2.168 179.707 177.584 -0.075 0.000 1.182 126 A CA 2.186 54.062 52.037 -0.268 0.000 0.633 126 A CB -0.627 18.355 19.000 -0.031 0.000 0.819 126 A HN 0.521 nan 8.150 nan 0.000 0.448 127 I N -0.463 120.066 120.570 -0.068 0.000 2.226 127 I HA -0.282 3.888 4.170 0.000 0.000 0.245 127 I C 2.927 179.004 176.117 -0.065 0.000 1.100 127 I CA 1.068 62.342 61.300 -0.043 0.000 1.374 127 I CB -0.340 37.586 38.000 -0.124 0.000 1.057 127 I HN 0.379 nan 8.210 nan 0.000 0.413 128 A N 0.657 123.419 122.820 -0.097 0.000 1.930 128 A HA -0.071 4.249 4.320 0.000 0.000 0.217 128 A C 2.544 180.048 177.584 -0.133 0.000 1.175 128 A CA 1.570 53.557 52.037 -0.083 0.000 0.627 128 A CB -0.655 18.311 19.000 -0.056 0.000 0.815 128 A HN 0.416 nan 8.150 nan 0.000 0.443 129 A N -0.231 122.470 122.820 -0.198 0.000 1.877 129 A HA -0.141 4.179 4.320 0.000 0.000 0.216 129 A C 1.933 179.253 177.584 -0.441 0.000 1.186 129 A CA 1.736 53.482 52.037 -0.485 0.000 0.620 129 A CB -0.452 18.414 19.000 -0.223 0.000 0.822 129 A HN 0.397 nan 8.150 nan 0.000 0.443 130 E N -0.040 120.053 120.200 -0.178 0.000 2.118 130 E HA -0.124 4.226 4.350 0.000 0.000 0.195 130 E C 2.199 178.756 176.600 -0.072 0.000 0.992 130 E CA 1.391 57.739 56.400 -0.088 0.000 0.804 130 E CB -0.669 29.034 29.700 0.005 0.000 0.741 130 E HN 0.408 nan 8.360 nan 0.000 0.458 131 V N 1.124 121.000 119.914 -0.063 0.000 2.427 131 V HA -0.203 3.917 4.120 0.000 0.000 0.248 131 V C 2.480 178.549 176.094 -0.041 0.000 1.051 131 V CA 1.197 63.478 62.300 -0.032 0.000 1.048 131 V CB -0.507 31.306 31.823 -0.017 0.000 0.666 131 V HN 0.157 nan 8.190 nan 0.000 0.456 132 L N -0.626 120.546 121.223 -0.085 0.000 2.056 132 L HA -0.126 4.214 4.340 0.000 0.000 0.207 132 L C 2.594 179.465 176.870 0.002 0.000 1.078 132 L CA 1.562 56.386 54.840 -0.027 0.000 0.749 132 L CB -0.641 41.420 42.059 0.004 0.000 0.901 132 L HN 0.226 nan 8.230 nan 0.000 0.433 133 K N 0.492 120.836 120.400 -0.094 0.000 1.978 133 K HA -0.265 4.055 4.320 0.000 0.000 0.214 133 K C 2.184 178.799 176.600 0.025 0.000 1.049 133 K CA 1.724 58.018 56.287 0.011 0.000 0.939 133 K CB -0.244 32.234 32.500 -0.037 0.000 0.721 133 K HN 0.072 nan 8.250 nan 0.000 0.441 134 K N 0.564 120.963 120.400 -0.000 0.000 2.107 134 K HA -0.199 4.121 4.320 0.000 0.000 0.211 134 K C 1.726 178.336 176.600 0.016 0.000 1.049 134 K CA 1.691 57.984 56.287 0.010 0.000 0.927 134 K CB -0.128 32.375 32.500 0.005 0.000 0.714 134 K HN 0.231 nan 8.250 nan 0.000 0.452 135 A N -0.379 122.451 122.820 0.017 0.000 2.238 135 A HA 0.212 4.532 4.320 0.000 0.000 0.208 135 A C 1.169 178.772 177.584 0.031 0.000 1.177 135 A CA 0.726 52.775 52.037 0.020 0.000 0.804 135 A CB -0.391 18.619 19.000 0.017 0.000 0.823 135 A HN 0.525 nan 8.150 nan 0.000 0.482 136 G N -1.786 107.040 108.800 0.043 0.000 2.198 136 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 136 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 136 G C 0.549 175.488 174.900 0.064 0.000 1.025 136 G CA 0.539 45.671 45.100 0.053 0.000 0.769 136 G HN 1.280 nan 8.290 nan 0.000 0.507 137 V N -0.429 119.538 119.914 0.089 0.000 3.337 137 V HA 0.412 4.532 4.120 0.000 0.000 0.307 137 V C 0.694 176.878 176.094 0.150 0.000 1.505 137 V CA -0.364 61.990 62.300 0.090 0.000 1.072 137 V CB -0.357 31.504 31.823 0.063 0.000 0.929 137 V HN 0.596 nan 8.190 nan 0.000 0.455 138 Y N 2.470 122.779 120.300 0.014 0.000 2.805 138 Y HA 0.192 4.742 4.550 0.000 0.000 0.331 138 Y C 0.125 176.028 175.900 0.006 0.000 1.241 138 Y CA 0.325 58.435 58.100 0.016 0.000 1.546 138 Y CB 0.319 38.794 38.460 0.025 0.000 1.248 138 Y HN 0.344 nan 8.280 nan 0.000 0.559 139 D N 6.439 126.748 120.400 -0.153 0.000 2.440 139 D HA 0.113 4.753 4.640 0.000 0.000 0.252 139 D C 0.580 176.568 176.300 -0.521 0.000 1.180 139 D CA -0.492 53.327 54.000 -0.300 0.000 0.894 139 D CB 0.825 41.565 40.800 -0.100 0.000 1.111 139 D HN 0.775 nan 8.370 nan 0.000 0.544 140 K N 2.291 122.186 120.400 -0.842 0.000 2.442 140 K HA -0.074 4.246 4.320 0.000 0.000 0.199 140 K C 0.346 176.755 176.600 -0.320 0.000 1.044 140 K CA 0.818 56.714 56.287 -0.652 0.000 0.941 140 K CB 0.152 32.327 32.500 -0.541 0.000 0.759 140 K HN 0.065 nan 8.250 nan 0.000 0.472 141 N N 1.014 119.558 118.700 -0.261 0.000 2.322 141 N HA 0.037 4.777 4.740 0.000 0.000 0.194 141 N C -0.073 175.286 175.510 -0.252 0.000 1.126 141 N CA 0.434 53.358 53.050 -0.211 0.000 0.845 141 N CB 0.690 39.117 38.487 -0.100 0.000 0.976 141 N HN 0.334 nan 8.380 nan 0.000 0.475 142 K N 0.329 120.580 120.400 -0.248 0.000 2.592 142 K HA 0.218 4.539 4.320 0.000 0.000 0.203 142 K C -0.818 175.730 176.600 -0.086 0.000 1.070 142 K CA -0.205 56.020 56.287 -0.104 0.000 1.062 142 K CB 0.900 33.427 32.500 0.045 0.000 0.814 142 K HN -0.089 nan 8.250 nan 0.000 0.502 143 L N 1.059 122.066 121.223 -0.361 0.000 2.404 143 L HA 0.529 4.869 4.340 0.000 0.000 0.272 143 L C -1.736 174.985 176.870 -0.249 0.000 0.980 143 L CA -0.558 54.240 54.840 -0.070 0.000 0.836 143 L CB 0.701 42.858 42.059 0.164 0.000 1.238 143 L HN -0.114 nan 8.230 nan 0.000 0.408 144 F N 2.345 122.388 119.950 0.155 0.000 2.576 144 F HA 0.791 5.318 4.527 0.000 0.000 0.313 144 F C 0.803 176.606 175.800 0.005 0.000 1.078 144 F CA -1.220 56.850 58.000 0.117 0.000 0.921 144 F CB 1.909 41.010 39.000 0.168 0.000 1.232 144 F HN 0.535 nan 8.300 nan 0.000 0.459 145 G N 1.092 110.017 108.800 0.208 0.000 2.319 145 G HA2 0.488 4.448 3.960 0.000 0.000 0.308 145 G HA3 0.488 4.448 3.960 0.000 0.000 0.308 145 G C -0.904 173.855 174.900 -0.236 0.000 1.117 145 G CA -0.610 44.498 45.100 0.013 0.000 0.903 145 G HN 0.515 nan 8.290 nan 0.000 0.436 146 V N 3.272 122.940 119.914 -0.410 0.000 2.390 146 V HA 0.108 4.228 4.120 0.000 0.000 0.260 146 V C 1.447 177.159 176.094 -0.636 0.000 1.043 146 V CA 0.815 62.713 62.300 -0.669 0.000 1.047 146 V CB 0.169 31.669 31.823 -0.539 0.000 1.066 146 V HN 0.927 nan 8.190 nan 0.000 0.481 147 T N -0.821 113.375 114.554 -0.597 0.000 3.129 147 T HA -0.007 4.343 4.350 0.000 0.000 0.267 147 T C 1.459 175.926 174.700 -0.390 0.000 1.018 147 T CA 0.264 61.938 62.100 -0.711 0.000 0.903 147 T CB 0.092 68.720 68.868 -0.400 0.000 1.067 147 T HN 0.519 nan 8.240 nan 0.000 0.549 148 T N 2.558 116.934 114.554 -0.297 0.000 2.803 148 T HA -0.069 4.281 4.350 0.000 0.000 0.269 148 T C 1.656 176.310 174.700 -0.075 0.000 1.052 148 T CA 1.160 63.184 62.100 -0.126 0.000 1.136 148 T CB -0.436 68.401 68.868 -0.052 0.000 0.864 148 T HN 0.283 nan 8.240 nan 0.000 0.467 149 L N 1.926 123.107 121.223 -0.070 0.000 2.079 149 L HA -0.106 4.234 4.340 0.000 0.000 0.210 149 L C 1.670 178.545 176.870 0.009 0.000 1.081 149 L CA 1.828 56.665 54.840 -0.005 0.000 0.752 149 L CB -0.765 41.329 42.059 0.059 0.000 0.896 149 L HN 0.120 nan 8.230 nan 0.000 0.433 150 D N -0.439 119.986 120.400 0.042 0.000 2.219 150 D HA -0.139 4.501 4.640 0.000 0.000 0.205 150 D C 2.239 178.532 176.300 -0.012 0.000 0.970 150 D CA 1.122 55.145 54.000 0.037 0.000 0.851 150 D CB 0.091 40.934 40.800 0.072 0.000 0.943 150 D HN 0.354 nan 8.370 nan 0.000 0.488 151 I N 1.577 122.130 120.570 -0.028 0.000 2.193 151 I HA -0.144 4.026 4.170 0.000 0.000 0.240 151 I C 2.711 178.796 176.117 -0.052 0.000 1.084 151 I CA 0.655 61.938 61.300 -0.029 0.000 1.365 151 I CB -1.120 36.869 38.000 -0.019 0.000 1.064 151 I HN 0.049 nan 8.210 nan 0.000 0.410 152 I N -1.211 119.322 120.570 -0.062 0.000 2.454 152 I HA -0.215 3.955 4.170 0.000 0.000 0.254 152 I C 2.623 178.631 176.117 -0.181 0.000 1.156 152 I CA 1.180 62.425 61.300 -0.091 0.000 1.433 152 I CB -0.797 37.161 38.000 -0.071 0.000 1.082 152 I HN 0.061 nan 8.210 nan 0.000 0.432 153 C N 1.228 120.397 119.300 -0.217 0.000 2.476 153 C HA -0.065 4.395 4.460 0.000 0.000 0.278 153 C C 3.188 177.845 174.990 -0.556 0.000 1.274 153 C CA 1.447 60.182 59.018 -0.472 0.000 1.713 153 C CB -0.941 26.625 27.740 -0.291 0.000 2.039 153 C HN 0.617 nan 8.230 nan 0.000 0.484 154 S N 1.782 117.369 115.700 -0.188 0.000 2.382 154 S HA -0.159 4.311 4.470 0.000 0.000 0.228 154 S C 1.568 176.143 174.600 -0.041 0.000 1.027 154 S CA 1.287 59.467 58.200 -0.034 0.000 0.991 154 S CB -0.459 62.753 63.200 0.019 0.000 0.823 154 S HN 0.611 nan 8.310 nan 0.000 0.469 155 N N 1.617 120.269 118.700 -0.080 0.000 2.058 155 N HA -0.072 4.668 4.740 0.000 0.000 0.191 155 N C 1.876 177.353 175.510 -0.055 0.000 1.037 155 N CA 1.767 54.794 53.050 -0.039 0.000 0.848 155 N CB -1.163 37.298 38.487 -0.043 0.000 1.021 155 N HN 0.364 nan 8.380 nan 0.000 0.422 156 T N 1.086 115.536 114.554 -0.173 0.000 2.720 156 T HA -0.078 4.272 4.350 0.000 0.000 0.268 156 T C 1.602 176.287 174.700 -0.024 0.000 1.037 156 T CA 1.011 63.011 62.100 -0.167 0.000 1.144 156 T CB -0.318 68.350 68.868 -0.333 0.000 0.864 156 T HN 0.103 nan 8.240 nan 0.000 0.444 157 F N 0.856 120.826 119.950 0.034 0.000 2.163 157 F HA 0.071 4.598 4.527 0.000 0.000 0.297 157 F C 2.509 178.349 175.800 0.066 0.000 1.094 157 F CA -0.518 57.505 58.000 0.037 0.000 1.290 157 F CB -1.408 37.604 39.000 0.020 0.000 1.017 157 F HN -0.032 nan 8.300 nan 0.000 0.483 158 V N 0.268 120.333 119.914 0.252 0.000 2.343 158 V HA -0.296 3.824 4.120 0.000 0.000 0.247 158 V C 2.641 178.849 176.094 0.191 0.000 1.051 158 V CA 1.706 64.161 62.300 0.258 0.000 1.036 158 V CB -1.423 30.564 31.823 0.273 0.000 0.654 158 V HN 0.335 nan 8.190 nan 0.000 0.451 159 A N 0.024 122.921 122.820 0.129 0.000 1.851 159 A HA -0.315 4.005 4.320 0.000 0.000 0.216 159 A C 2.307 179.945 177.584 0.091 0.000 1.195 159 A CA 2.197 54.286 52.037 0.087 0.000 0.622 159 A CB -0.679 18.353 19.000 0.053 0.000 0.831 159 A HN 0.653 nan 8.150 nan 0.000 0.444 160 E N -0.600 119.666 120.200 0.109 0.000 2.070 160 E HA -0.249 4.101 4.350 0.000 0.000 0.197 160 E C 1.925 178.582 176.600 0.095 0.000 1.004 160 E CA 1.614 58.075 56.400 0.102 0.000 0.805 160 E CB -0.281 29.500 29.700 0.135 0.000 0.744 160 E HN 0.428 nan 8.360 nan 0.000 0.451 161 L N 1.098 122.396 121.223 0.124 0.000 1.994 161 L HA -0.159 4.181 4.340 0.000 0.000 0.208 161 L C 1.990 178.914 176.870 0.089 0.000 1.071 161 L CA 1.860 56.768 54.840 0.114 0.000 0.745 161 L CB -0.167 41.992 42.059 0.166 0.000 0.892 161 L HN -0.028 nan 8.230 nan 0.000 0.431 162 K N 0.080 120.535 120.400 0.091 0.000 2.444 162 K HA 0.269 4.589 4.320 0.000 0.000 0.193 162 K C 1.070 177.681 176.600 0.019 0.000 1.024 162 K CA 0.693 57.000 56.287 0.034 0.000 1.077 162 K CB -0.351 32.145 32.500 -0.007 0.000 0.833 162 K HN 0.506 nan 8.250 nan 0.000 0.517 163 G N 2.447 111.268 108.800 0.034 0.000 2.198 163 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 163 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 163 G C -0.182 174.728 174.900 0.017 0.000 1.042 163 G CA 0.133 45.247 45.100 0.024 0.000 0.791 163 G HN 0.082 nan 8.290 nan 0.000 0.502 164 K N 0.003 120.417 120.400 0.023 0.000 2.095 164 K HA 0.414 4.734 4.320 0.000 0.000 0.252 164 K C 0.865 177.477 176.600 0.020 0.000 0.977 164 K CA -0.636 55.661 56.287 0.017 0.000 0.900 164 K CB 0.759 33.270 32.500 0.019 0.000 1.060 164 K HN 0.498 nan 8.250 nan 0.000 0.449 165 Q N 1.968 121.776 119.800 0.014 0.000 2.311 165 Q HA 0.039 4.379 4.340 0.000 0.000 0.272 165 Q C -1.474 174.534 176.000 0.014 0.000 1.012 165 Q CA -1.523 54.287 55.803 0.012 0.000 0.891 165 Q CB 0.335 29.078 28.738 0.008 0.000 1.201 165 Q HN 0.219 nan 8.270 nan 0.000 0.391 166 P HA -0.129 nan 4.420 nan 0.000 0.217 166 P C 1.066 178.368 177.300 0.003 0.000 1.150 166 P CA 1.176 64.280 63.100 0.008 0.000 0.832 166 P CB 0.110 31.811 31.700 0.001 0.000 0.787 167 G N 0.132 108.933 108.800 0.002 0.000 2.509 167 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 167 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 167 G C 1.309 176.212 174.900 0.004 0.000 1.124 167 G CA 0.318 45.418 45.100 0.000 0.000 0.776 167 G HN 0.203 nan 8.290 nan 0.000 0.547 168 E N -0.070 120.135 120.200 0.008 0.000 2.489 168 E HA 0.124 4.474 4.350 0.000 0.000 0.193 168 E C 0.174 176.783 176.600 0.016 0.000 1.057 168 E CA 0.025 56.431 56.400 0.010 0.000 0.866 168 E CB 0.699 30.404 29.700 0.009 0.000 0.916 168 E HN 0.215 nan 8.360 nan 0.000 0.500 169 V N 1.590 121.516 119.914 0.020 0.000 2.513 169 V HA 0.329 4.449 4.120 0.000 0.000 0.299 169 V C -0.029 176.082 176.094 0.028 0.000 1.035 169 V CA -0.628 61.691 62.300 0.032 0.000 0.889 169 V CB 2.302 34.153 31.823 0.046 0.000 0.988 169 V HN -0.111 nan 8.190 nan 0.000 0.440 170 E N 2.820 123.042 120.200 0.037 0.000 2.316 170 E HA 0.372 4.722 4.350 0.000 0.000 0.254 170 E C -1.262 175.365 176.600 0.045 0.000 0.902 170 E CA -0.297 56.122 56.400 0.031 0.000 0.801 170 E CB 1.864 31.581 29.700 0.028 0.000 1.270 170 E HN 0.547 nan 8.360 nan 0.000 0.414 171 V N 3.922 123.862 119.914 0.042 0.000 2.435 171 V HA 0.714 4.834 4.120 0.000 0.000 0.290 171 V C -2.524 173.591 176.094 0.036 0.000 1.030 171 V CA -2.252 60.081 62.300 0.054 0.000 0.881 171 V CB 1.614 33.478 31.823 0.069 0.000 0.983 171 V HN 0.391 nan 8.190 nan 0.000 0.445 172 P HA 0.313 nan 4.420 nan 0.000 0.271 172 P C -0.982 176.325 177.300 0.011 0.000 1.216 172 P CA 0.034 63.151 63.100 0.029 0.000 0.776 172 P CB 1.108 32.831 31.700 0.039 0.000 0.881 173 V N 4.481 124.392 119.914 -0.006 0.000 2.577 173 V HA 0.466 4.586 4.120 0.000 0.000 0.303 173 V C 0.470 176.523 176.094 -0.069 0.000 1.042 173 V CA -0.607 61.673 62.300 -0.032 0.000 0.872 173 V CB 1.534 33.340 31.823 -0.028 0.000 0.998 173 V HN 0.464 nan 8.190 nan 0.000 0.423 174 I N 1.419 121.920 120.570 -0.116 0.000 3.133 174 I HA 1.062 5.232 4.170 0.000 0.000 0.311 174 I C 0.758 176.618 176.117 -0.429 0.000 1.072 174 I CA -0.076 61.069 61.300 -0.257 0.000 1.015 174 I CB 2.077 39.965 38.000 -0.186 0.000 1.233 174 I HN 0.886 nan 8.210 nan 0.000 0.473 175 G N 1.413 109.612 108.800 -1.002 0.000 2.848 175 G HA2 0.053 4.013 3.960 0.000 0.000 0.246 175 G HA3 0.053 4.013 3.960 0.000 0.000 0.246 175 G C -0.000 174.682 174.900 -0.363 0.000 1.374 175 G CA -0.153 44.403 45.100 -0.907 0.000 0.982 175 G HN 1.458 nan 8.290 nan 0.000 0.563 176 G N -2.247 106.473 108.800 -0.134 0.000 3.013 176 G HA2 0.551 4.511 3.960 0.000 0.000 0.278 176 G HA3 0.551 4.511 3.960 0.000 0.000 0.278 176 G C -0.253 174.594 174.900 -0.087 0.000 1.353 176 G CA 0.650 45.700 45.100 -0.083 0.000 1.043 176 G HN 1.110 nan 8.290 nan 0.000 0.523 177 H N -0.701 118.194 119.070 -0.292 0.000 2.487 177 H HA 0.467 5.023 4.556 0.000 0.000 0.290 177 H C -0.212 175.019 175.328 -0.161 0.000 1.081 177 H CA -0.613 55.298 56.048 -0.228 0.000 1.116 177 H CB -0.089 29.501 29.762 -0.287 0.000 1.560 177 H HN 0.229 nan 8.280 nan 0.000 0.548 178 S N -0.803 114.788 115.700 -0.183 0.000 2.750 178 S HA 0.522 4.992 4.470 0.000 0.000 0.276 178 S C 0.817 175.348 174.600 -0.115 0.000 1.165 178 S CA -0.520 57.566 58.200 -0.190 0.000 1.047 178 S CB 1.462 64.560 63.200 -0.171 0.000 1.056 178 S HN 0.611 nan 8.310 nan 0.000 0.481 179 G N 2.391 111.129 108.800 -0.103 0.000 2.677 179 G HA2 -0.380 3.580 3.960 0.000 0.000 0.321 179 G HA3 -0.380 3.580 3.960 0.000 0.000 0.321 179 G C 0.892 175.763 174.900 -0.048 0.000 1.181 179 G CA 0.643 45.705 45.100 -0.065 0.000 0.965 179 G HN 1.297 nan 8.290 nan 0.000 0.548 180 V N 1.906 121.797 119.914 -0.038 0.000 2.667 180 V HA -0.022 4.098 4.120 0.000 0.000 0.252 180 V C 3.068 179.143 176.094 -0.032 0.000 1.065 180 V CA 2.984 65.267 62.300 -0.029 0.000 1.083 180 V CB -1.277 30.535 31.823 -0.017 0.000 0.692 180 V HN 1.198 nan 8.190 nan 0.000 0.468 181 T N -1.480 113.054 114.554 -0.032 0.000 3.113 181 T HA 0.170 4.521 4.350 0.000 0.000 0.263 181 T C 0.645 175.309 174.700 -0.061 0.000 1.143 181 T CA 0.424 62.508 62.100 -0.027 0.000 1.090 181 T CB -0.617 68.241 68.868 -0.017 0.000 0.922 181 T HN 0.399 nan 8.240 nan 0.000 0.521 182 I N 2.016 122.549 120.570 -0.061 0.000 2.301 182 I HA 0.401 4.571 4.170 0.000 0.000 0.292 182 I C -0.745 175.332 176.117 -0.065 0.000 1.046 182 I CA -0.967 60.297 61.300 -0.059 0.000 1.282 182 I CB 1.260 39.239 38.000 -0.036 0.000 1.409 182 I HN 0.092 nan 8.210 nan 0.000 0.484 183 L N 10.410 131.581 121.223 -0.087 0.000 2.377 183 L HA 0.616 4.956 4.340 0.000 0.000 0.270 183 L C -2.707 174.121 176.870 -0.070 0.000 0.991 183 L CA -2.037 52.747 54.840 -0.093 0.000 0.851 183 L CB 1.409 43.398 42.059 -0.117 0.000 1.218 183 L HN 0.204 nan 8.230 nan 0.000 0.420 184 P HA 0.208 nan 4.420 nan 0.000 0.282 184 P C -0.683 176.604 177.300 -0.022 0.000 1.274 184 P CA -0.321 62.765 63.100 -0.023 0.000 0.770 184 P CB 0.743 32.436 31.700 -0.012 0.000 0.867 185 L N 4.714 125.936 121.223 -0.001 0.000 2.423 185 L HA 0.135 4.475 4.340 0.000 0.000 0.249 185 L C 1.320 178.224 176.870 0.056 0.000 1.276 185 L CA 0.512 55.366 54.840 0.022 0.000 1.199 185 L CB -1.267 40.810 42.059 0.030 0.000 1.407 185 L HN 0.426 nan 8.230 nan 0.000 0.410 186 L N -0.213 121.034 121.223 0.040 0.000 2.275 186 L HA -0.157 4.183 4.340 0.000 0.000 0.215 186 L C 2.281 179.297 176.870 0.243 0.000 1.119 186 L CA 1.069 55.955 54.840 0.076 0.000 0.790 186 L CB -0.402 41.502 42.059 -0.259 0.000 0.919 186 L HN 0.712 nan 8.230 nan 0.000 0.443 187 S N -0.878 114.925 115.700 0.172 0.000 2.474 187 S HA -0.182 4.288 4.470 0.000 0.000 0.235 187 S C 1.537 176.226 174.600 0.149 0.000 0.997 187 S CA 0.597 58.905 58.200 0.180 0.000 0.949 187 S CB -0.188 63.090 63.200 0.131 0.000 0.766 187 S HN 0.549 nan 8.310 nan 0.000 0.517 188 Q N 0.694 120.573 119.800 0.132 0.000 2.204 188 Q HA 0.319 4.659 4.340 0.000 0.000 0.209 188 Q C -0.847 175.217 176.000 0.107 0.000 0.861 188 Q CA -0.197 55.667 55.803 0.102 0.000 0.971 188 Q CB 0.815 29.600 28.738 0.079 0.000 1.095 188 Q HN 0.339 nan 8.270 nan 0.000 0.486 189 V N 4.682 124.687 119.914 0.152 0.000 2.322 189 V HA 0.150 4.270 4.120 0.000 0.000 0.258 189 V C -1.885 174.252 176.094 0.073 0.000 1.074 189 V CA -1.671 60.712 62.300 0.138 0.000 0.909 189 V CB 0.040 32.010 31.823 0.245 0.000 1.090 189 V HN 0.176 nan 8.190 nan 0.000 0.486 190 P HA 0.056 nan 4.420 nan 0.000 0.262 190 P C 1.000 178.298 177.300 -0.003 0.000 1.182 190 P CA 1.354 64.467 63.100 0.021 0.000 0.761 190 P CB 0.791 32.505 31.700 0.023 0.000 0.795 191 G N 1.667 110.455 108.800 -0.020 0.000 2.234 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 191 G C -0.094 174.754 174.900 -0.086 0.000 0.987 191 G CA 0.197 45.273 45.100 -0.040 0.000 0.625 191 G HN 0.630 nan 8.290 nan 0.000 0.532 192 V N 0.870 120.706 119.914 -0.130 0.000 2.555 192 V HA 0.823 4.943 4.120 0.000 0.000 0.302 192 V C 0.243 176.110 176.094 -0.378 0.000 1.038 192 V CA -0.266 61.858 62.300 -0.292 0.000 0.887 192 V CB 1.794 33.384 31.823 -0.388 0.000 0.991 192 V HN 1.152 nan 8.190 nan 0.000 0.434 193 S N 3.420 118.868 115.700 -0.420 0.000 2.500 193 S HA 0.872 5.342 4.470 0.000 0.000 0.301 193 S C -1.111 173.251 174.600 -0.397 0.000 1.092 193 S CA -0.541 57.486 58.200 -0.289 0.000 1.030 193 S CB 1.360 64.492 63.200 -0.114 0.000 1.031 193 S HN 0.372 nan 8.310 nan 0.000 0.483 194 F N 1.095 121.057 119.950 0.020 0.000 2.541 194 F HA 0.689 5.216 4.527 0.000 0.000 0.331 194 F C 1.117 176.917 175.800 -0.001 0.000 1.057 194 F CA -0.680 57.328 58.000 0.012 0.000 0.975 194 F CB 1.877 40.889 39.000 0.021 0.000 1.246 194 F HN 0.775 nan 8.300 nan 0.000 0.484 195 T N -2.929 111.754 114.554 0.216 0.000 2.943 195 T HA 0.305 4.655 4.350 0.000 0.000 0.284 195 T C 0.705 175.429 174.700 0.040 0.000 1.015 195 T CA -0.661 61.492 62.100 0.090 0.000 1.042 195 T CB 1.425 70.325 68.868 0.053 0.000 1.055 195 T HN 0.688 nan 8.240 nan 0.000 0.500 196 E N 0.637 120.822 120.200 -0.025 0.000 2.097 196 E HA -0.298 4.052 4.350 0.000 0.000 0.196 196 E C 2.163 178.652 176.600 -0.186 0.000 1.000 196 E CA 1.962 58.286 56.400 -0.127 0.000 0.804 196 E CB -0.093 29.532 29.700 -0.126 0.000 0.740 196 E HN 0.885 nan 8.360 nan 0.000 0.454 197 Q N 1.091 120.825 119.800 -0.110 0.000 2.119 197 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 197 Q C 1.600 177.543 176.000 -0.094 0.000 0.972 197 Q CA 1.606 57.345 55.803 -0.107 0.000 0.847 197 Q CB -0.264 28.437 28.738 -0.061 0.000 0.903 197 Q HN 0.268 nan 8.270 nan 0.000 0.433 198 E N 0.534 120.710 120.200 -0.040 0.000 2.051 198 E HA -0.134 4.216 4.350 0.000 0.000 0.192 198 E C 2.103 178.631 176.600 -0.120 0.000 0.991 198 E CA 1.488 57.880 56.400 -0.013 0.000 0.799 198 E CB -0.103 29.683 29.700 0.143 0.000 0.748 198 E HN 0.244 nan 8.360 nan 0.000 0.449 199 V N 1.590 121.406 119.914 -0.164 0.000 2.332 199 V HA -0.319 3.801 4.120 0.000 0.000 0.248 199 V C 2.316 178.305 176.094 -0.174 0.000 1.055 199 V CA 1.946 64.112 62.300 -0.223 0.000 1.038 199 V CB -0.881 30.833 31.823 -0.182 0.000 0.651 199 V HN 0.328 nan 8.190 nan 0.000 0.450 200 A N 0.023 122.664 122.820 -0.298 0.000 1.841 200 A HA -0.224 4.096 4.320 0.000 0.000 0.214 200 A C 2.064 179.594 177.584 -0.089 0.000 1.195 200 A CA 1.903 53.794 52.037 -0.242 0.000 0.611 200 A CB -0.702 18.124 19.000 -0.290 0.000 0.835 200 A HN 0.519 nan 8.150 nan 0.000 0.443 201 D N -0.061 120.281 120.400 -0.098 0.000 2.123 201 D HA -0.128 4.512 4.640 0.000 0.000 0.196 201 D C 1.986 178.238 176.300 -0.081 0.000 0.992 201 D CA 1.047 55.001 54.000 -0.077 0.000 0.833 201 D CB -0.355 40.403 40.800 -0.070 0.000 0.954 201 D HN 0.401 nan 8.370 nan 0.000 0.455 202 L N 0.663 121.832 121.223 -0.089 0.000 2.027 202 L HA -0.156 4.184 4.340 0.000 0.000 0.206 202 L C 2.506 179.352 176.870 -0.040 0.000 1.074 202 L CA 1.180 55.968 54.840 -0.087 0.000 0.745 202 L CB -0.409 41.570 42.059 -0.134 0.000 0.898 202 L HN 0.042 nan 8.230 nan 0.000 0.433 203 T N -0.834 113.719 114.554 -0.002 0.000 2.720 203 T HA -0.261 4.089 4.350 0.000 0.000 0.268 203 T C 1.869 176.588 174.700 0.033 0.000 1.037 203 T CA 1.397 63.529 62.100 0.053 0.000 1.144 203 T CB -0.096 68.879 68.868 0.178 0.000 0.864 203 T HN 0.227 nan 8.240 nan 0.000 0.444 204 K N 0.864 121.273 120.400 0.016 0.000 2.002 204 K HA -0.109 4.211 4.320 0.000 0.000 0.209 204 K C 2.585 179.163 176.600 -0.037 0.000 1.048 204 K CA 1.270 57.553 56.287 -0.006 0.000 0.930 204 K CB -0.140 32.348 32.500 -0.020 0.000 0.714 204 K HN 0.122 nan 8.250 nan 0.000 0.438 205 R N 0.697 121.145 120.500 -0.087 0.000 2.103 205 R HA -0.152 4.188 4.340 0.000 0.000 0.242 205 R C 2.239 178.502 176.300 -0.061 0.000 1.142 205 R CA 1.818 57.816 56.100 -0.169 0.000 0.960 205 R CB -0.301 29.774 30.300 -0.374 0.000 0.858 205 R HN 0.257 nan 8.270 nan 0.000 0.439 206 I N 0.526 121.125 120.570 0.048 0.000 2.315 206 I HA -0.274 3.896 4.170 0.000 0.000 0.248 206 I C 2.328 178.504 176.117 0.097 0.000 1.117 206 I CA 1.350 62.760 61.300 0.183 0.000 1.404 206 I CB -0.199 37.901 38.000 0.167 0.000 1.071 206 I HN 0.314 nan 8.210 nan 0.000 0.419 207 Q N 0.368 120.190 119.800 0.036 0.000 2.167 207 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 207 Q C 1.058 177.054 176.000 -0.008 0.000 0.970 207 Q CA 0.932 56.737 55.803 0.004 0.000 0.855 207 Q CB -0.001 28.733 28.738 -0.007 0.000 0.911 207 Q HN 0.497 nan 8.270 nan 0.000 0.438 208 N N -0.374 118.325 118.700 -0.002 0.000 2.235 208 N HA 0.166 4.906 4.740 0.000 0.000 0.209 208 N C 0.797 176.314 175.510 0.011 0.000 1.122 208 N CA 0.392 53.435 53.050 -0.011 0.000 0.845 208 N CB 0.624 39.095 38.487 -0.027 0.000 1.004 208 N HN 0.142 nan 8.380 nan 0.000 0.499 209 A N 1.065 123.924 122.820 0.064 0.000 1.873 209 A HA -0.113 4.207 4.320 0.000 0.000 0.218 209 A C 2.320 179.944 177.584 0.066 0.000 1.193 209 A CA 2.137 54.253 52.037 0.132 0.000 0.629 209 A CB -1.222 17.917 19.000 0.232 0.000 0.826 209 A HN 0.321 nan 8.150 nan 0.000 0.447 210 G N -1.392 107.419 108.800 0.019 0.000 2.469 210 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 210 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 210 G C 1.557 176.453 174.900 -0.007 0.000 1.150 210 G CA 1.727 46.822 45.100 -0.007 0.000 0.763 210 G HN 0.456 nan 8.290 nan 0.000 0.561 211 T N 0.148 114.695 114.554 -0.012 0.000 2.788 211 T HA -0.066 4.284 4.350 0.000 0.000 0.268 211 T C 2.084 176.781 174.700 -0.005 0.000 1.044 211 T CA 1.417 63.509 62.100 -0.013 0.000 1.139 211 T CB -0.120 68.736 68.868 -0.020 0.000 0.867 211 T HN 0.547 nan 8.240 nan 0.000 0.454 212 E N 0.356 120.559 120.200 0.004 0.000 2.118 212 E HA -0.132 4.218 4.350 0.000 0.000 0.195 212 E C 2.042 178.653 176.600 0.017 0.000 0.992 212 E CA 1.005 57.411 56.400 0.010 0.000 0.804 212 E CB 0.006 29.722 29.700 0.027 0.000 0.741 212 E HN 0.284 nan 8.360 nan 0.000 0.458 213 V N -0.001 119.926 119.914 0.022 0.000 2.488 213 V HA -0.167 3.953 4.120 0.000 0.000 0.246 213 V C 2.291 178.389 176.094 0.007 0.000 1.046 213 V CA 0.999 63.310 62.300 0.018 0.000 1.053 213 V CB 0.087 31.922 31.823 0.020 0.000 0.679 213 V HN 0.178 nan 8.190 nan 0.000 0.458 214 V N 0.357 120.271 119.914 0.001 0.000 2.295 214 V HA -0.265 3.855 4.120 0.000 0.000 0.246 214 V C 2.393 178.485 176.094 -0.003 0.000 1.049 214 V CA 2.138 64.436 62.300 -0.004 0.000 1.024 214 V CB -0.723 31.095 31.823 -0.009 0.000 0.648 214 V HN 0.619 nan 8.190 nan 0.000 0.447 215 E N 0.344 120.542 120.200 -0.004 0.000 2.265 215 E HA -0.139 4.211 4.350 0.000 0.000 0.196 215 E C 2.191 178.790 176.600 -0.002 0.000 0.996 215 E CA 1.157 57.554 56.400 -0.004 0.000 0.832 215 E CB -0.246 29.449 29.700 -0.007 0.000 0.756 215 E HN 0.627 nan 8.360 nan 0.000 0.491 216 A N 1.429 124.249 122.820 0.001 0.000 1.975 216 A HA -0.065 4.255 4.320 0.000 0.000 0.215 216 A C 1.850 179.436 177.584 0.003 0.000 1.170 216 A CA 0.697 52.736 52.037 0.003 0.000 0.656 216 A CB 0.026 19.031 19.000 0.009 0.000 0.821 216 A HN -0.025 nan 8.150 nan 0.000 0.449 217 K N -0.403 119.998 120.400 0.002 0.000 2.487 217 K HA 0.299 4.619 4.320 0.000 0.000 0.192 217 K C 0.574 177.174 176.600 -0.001 0.000 1.027 217 K CA 0.457 56.744 56.287 0.001 0.000 1.054 217 K CB -0.214 32.286 32.500 0.001 0.000 0.824 217 K HN 0.552 nan 8.250 nan 0.000 0.510 218 A N 1.582 124.401 122.820 -0.001 0.000 2.415 218 A HA -0.157 4.163 4.320 0.000 0.000 0.292 218 A C 0.727 178.309 177.584 -0.003 0.000 1.452 218 A CA 0.693 52.728 52.037 -0.002 0.000 0.750 218 A CB -2.354 16.645 19.000 -0.002 0.000 1.099 218 A HN 0.648 nan 8.150 nan 0.000 0.391 219 G N -1.424 107.374 108.800 -0.003 0.000 2.392 219 G HA2 0.263 4.223 3.960 0.000 0.000 0.290 219 G HA3 0.263 4.223 3.960 0.000 0.000 0.290 219 G C 1.123 176.021 174.900 -0.003 0.000 1.032 219 G CA 0.872 45.970 45.100 -0.004 0.000 1.269 219 G HN 2.752 nan 8.290 nan 0.000 0.511 220 G N -0.631 108.167 108.800 -0.003 0.000 5.302 220 G HA2 0.771 4.731 3.960 0.000 0.000 0.223 220 G HA3 0.771 4.731 3.960 0.000 0.000 0.223 220 G C 0.876 175.774 174.900 -0.004 0.000 0.832 220 G CA 1.421 46.519 45.100 -0.003 0.000 0.714 220 G HN 2.351 nan 8.290 nan 0.000 0.444 221 G N 0.051 108.849 108.800 -0.005 0.000 2.655 221 G HA2 0.336 4.296 3.960 0.000 0.000 0.680 221 G HA3 0.336 4.296 3.960 0.000 0.000 0.680 221 G C 0.125 175.022 174.900 -0.005 0.000 1.302 221 G CA 0.100 45.197 45.100 -0.006 0.000 0.872 221 G HN 1.503 nan 8.290 nan 0.000 0.540 222 S N -0.515 115.181 115.700 -0.007 0.000 2.753 222 S HA 0.900 5.370 4.470 0.000 0.000 0.302 222 S C 0.743 175.341 174.600 -0.003 0.000 1.104 222 S CA 0.332 58.528 58.200 -0.007 0.000 0.968 222 S CB 1.140 64.332 63.200 -0.013 0.000 1.278 222 S HN 2.484 nan 8.310 nan 0.000 0.549 223 A N 1.045 123.864 122.820 -0.002 0.000 2.545 223 A HA 0.447 4.767 4.320 0.000 0.000 0.253 223 A C 1.131 178.715 177.584 0.001 0.000 1.074 223 A CA 0.400 52.438 52.037 0.002 0.000 0.760 223 A CB -0.781 18.222 19.000 0.005 0.000 1.005 223 A HN 1.071 nan 8.150 nan 0.000 0.506 224 T N 0.257 114.811 114.554 0.001 0.000 3.075 224 T HA 0.131 4.481 4.350 0.000 0.000 0.251 224 T C 1.559 176.260 174.700 0.001 0.000 0.979 224 T CA 0.575 62.675 62.100 0.001 0.000 1.033 224 T CB -0.518 68.349 68.868 -0.002 0.000 1.104 224 T HN 0.322 nan 8.240 nan 0.000 0.473 225 L N 2.448 123.672 121.223 0.000 0.000 2.007 225 L HA 0.041 4.381 4.340 0.000 0.000 0.205 225 L C 3.201 180.070 176.870 -0.002 0.000 1.073 225 L CA 1.649 56.489 54.840 -0.001 0.000 0.744 225 L CB -0.951 41.108 42.059 -0.001 0.000 0.898 225 L HN 0.438 nan 8.230 nan 0.000 0.435 226 S N -0.109 115.589 115.700 -0.004 0.000 2.400 226 S HA -0.266 4.204 4.470 0.000 0.000 0.232 226 S C 1.970 176.567 174.600 -0.005 0.000 1.025 226 S CA 1.528 59.722 58.200 -0.009 0.000 0.993 226 S CB -0.533 62.658 63.200 -0.015 0.000 0.808 226 S HN 0.302 nan 8.310 nan 0.000 0.478 227 M N 3.034 122.635 119.600 0.002 0.000 2.175 227 M HA 0.171 4.651 4.480 0.000 0.000 0.264 227 M C 2.045 178.348 176.300 0.005 0.000 1.063 227 M CA 1.516 56.820 55.300 0.007 0.000 1.119 227 M CB -1.383 31.224 32.600 0.012 0.000 1.377 227 M HN 0.350 nan 8.290 nan 0.000 0.415 228 G N -0.785 108.018 108.800 0.004 0.000 2.421 228 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 228 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 228 G C 1.380 176.284 174.900 0.008 0.000 1.171 228 G CA 1.126 46.230 45.100 0.007 0.000 0.775 228 G HN 0.542 nan 8.290 nan 0.000 0.543 229 Q N 0.909 120.710 119.800 0.003 0.000 2.050 229 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 229 Q C 2.637 178.640 176.000 0.006 0.000 0.980 229 Q CA 2.186 57.990 55.803 0.001 0.000 0.840 229 Q CB -0.709 28.025 28.738 -0.006 0.000 0.898 229 Q HN 0.360 nan 8.270 nan 0.000 0.424 230 A N 0.438 123.260 122.820 0.003 0.000 1.877 230 A HA -0.019 4.301 4.320 0.000 0.000 0.216 230 A C 2.335 179.939 177.584 0.034 0.000 1.186 230 A CA 1.968 54.009 52.037 0.006 0.000 0.620 230 A CB -1.323 17.668 19.000 -0.015 0.000 0.822 230 A HN 0.565 nan 8.150 nan 0.000 0.443 231 A N -0.341 122.495 122.820 0.027 0.000 2.024 231 A HA 0.160 4.480 4.320 0.000 0.000 0.220 231 A C 2.395 180.033 177.584 0.090 0.000 1.164 231 A CA 2.006 54.079 52.037 0.060 0.000 0.643 231 A CB -0.793 18.228 19.000 0.034 0.000 0.806 231 A HN 1.013 nan 8.150 nan 0.000 0.451 232 A N -0.061 122.788 122.820 0.048 0.000 1.897 232 A HA -0.093 4.227 4.320 0.000 0.000 0.215 232 A C 2.221 179.820 177.584 0.024 0.000 1.181 232 A CA 1.509 53.564 52.037 0.030 0.000 0.620 232 A CB -0.456 18.552 19.000 0.013 0.000 0.821 232 A HN 0.591 nan 8.150 nan 0.000 0.443 233 R N -1.607 118.914 120.500 0.035 0.000 2.081 233 R HA -0.152 4.188 4.340 0.000 0.000 0.235 233 R C 1.946 178.261 176.300 0.026 0.000 1.131 233 R CA 1.901 58.014 56.100 0.022 0.000 0.960 233 R CB -0.500 29.817 30.300 0.028 0.000 0.856 233 R HN 0.438 nan 8.270 nan 0.000 0.436 234 F N 1.025 120.931 119.950 -0.073 0.000 2.113 234 F HA 0.044 4.571 4.527 0.000 0.000 0.297 234 F C 2.091 177.822 175.800 -0.116 0.000 1.103 234 F CA 1.935 59.873 58.000 -0.104 0.000 1.248 234 F CB -0.793 38.136 39.000 -0.118 0.000 0.999 234 F HN 0.132 nan 8.300 nan 0.000 0.475 235 G N 0.836 109.575 108.800 -0.101 0.000 2.446 235 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 235 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 235 G C 1.786 176.552 174.900 -0.223 0.000 1.168 235 G CA 1.236 46.227 45.100 -0.180 0.000 0.771 235 G HN 0.439 nan 8.290 nan 0.000 0.551 236 L N 0.566 121.700 121.223 -0.148 0.000 2.046 236 L HA -0.093 4.247 4.340 0.000 0.000 0.208 236 L C 3.219 179.988 176.870 -0.169 0.000 1.077 236 L CA 1.200 55.966 54.840 -0.124 0.000 0.747 236 L CB -0.454 41.560 42.059 -0.075 0.000 0.896 236 L HN 0.181 nan 8.230 nan 0.000 0.432 237 S N -0.013 115.552 115.700 -0.225 0.000 2.353 237 S HA -0.177 4.293 4.470 0.000 0.000 0.222 237 S C 1.973 176.387 174.600 -0.311 0.000 1.035 237 S CA 1.200 59.255 58.200 -0.241 0.000 1.025 237 S CB -0.338 62.705 63.200 -0.262 0.000 0.902 237 S HN 0.283 nan 8.310 nan 0.000 0.440 238 L N 1.135 122.050 121.223 -0.513 0.000 2.013 238 L HA -0.144 4.196 4.340 0.000 0.000 0.212 238 L C 2.319 179.041 176.870 -0.247 0.000 1.073 238 L CA 1.380 55.936 54.840 -0.473 0.000 0.753 238 L CB -0.506 41.176 42.059 -0.628 0.000 0.890 238 L HN 0.232 nan 8.230 nan 0.000 0.432 239 V N -0.439 119.354 119.914 -0.203 0.000 2.358 239 V HA -0.285 3.835 4.120 0.000 0.000 0.246 239 V C 2.561 178.599 176.094 -0.092 0.000 1.047 239 V CA 1.665 63.894 62.300 -0.118 0.000 1.035 239 V CB -0.474 31.294 31.823 -0.093 0.000 0.658 239 V HN 0.420 nan 8.190 nan 0.000 0.452 240 R N 0.033 120.474 120.500 -0.100 0.000 2.083 240 R HA -0.150 4.190 4.340 0.000 0.000 0.237 240 R C 2.418 178.681 176.300 -0.061 0.000 1.137 240 R CA 1.722 57.780 56.100 -0.071 0.000 0.951 240 R CB -0.731 29.527 30.300 -0.069 0.000 0.851 240 R HN 0.538 nan 8.270 nan 0.000 0.434 241 A N 0.836 123.610 122.820 -0.077 0.000 1.877 241 A HA -0.150 4.170 4.320 0.000 0.000 0.216 241 A C 2.156 179.718 177.584 -0.038 0.000 1.186 241 A CA 1.276 53.281 52.037 -0.053 0.000 0.620 241 A CB -0.674 18.289 19.000 -0.062 0.000 0.822 241 A HN 0.235 nan 8.150 nan 0.000 0.443 242 L N -0.696 120.499 121.223 -0.047 0.000 2.187 242 L HA -0.240 4.100 4.340 0.000 0.000 0.213 242 L C 2.455 179.314 176.870 -0.019 0.000 1.100 242 L CA 1.313 56.137 54.840 -0.026 0.000 0.765 242 L CB -0.428 41.614 42.059 -0.029 0.000 0.904 242 L HN 0.527 nan 8.230 nan 0.000 0.437 243 Q N -0.678 119.107 119.800 -0.025 0.000 2.444 243 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 243 Q C 1.424 177.415 176.000 -0.015 0.000 0.948 243 Q CA 0.572 56.364 55.803 -0.019 0.000 0.946 243 Q CB 0.496 29.220 28.738 -0.022 0.000 1.027 243 Q HN 0.622 nan 8.270 nan 0.000 0.513 244 G N 1.335 110.127 108.800 -0.014 0.000 2.195 244 G HA2 -0.279 3.681 3.960 0.000 0.000 0.224 244 G HA3 -0.279 3.681 3.960 0.000 0.000 0.224 244 G C -0.038 174.856 174.900 -0.011 0.000 0.990 244 G CA -0.070 45.024 45.100 -0.010 0.000 0.639 244 G HN 0.376 nan 8.290 nan 0.000 0.514 245 E N 1.292 121.482 120.200 -0.017 0.000 2.452 245 E HA 0.339 4.689 4.350 0.000 0.000 0.261 245 E C 0.973 177.566 176.600 -0.012 0.000 0.987 245 E CA 0.339 56.730 56.400 -0.016 0.000 0.926 245 E CB 0.193 29.879 29.700 -0.023 0.000 0.934 245 E HN 0.675 nan 8.360 nan 0.000 0.452 246 Q N 2.141 121.936 119.800 -0.008 0.000 2.204 246 Q HA 0.500 4.840 4.340 0.000 0.000 0.254 246 Q C 0.590 176.589 176.000 -0.002 0.000 0.981 246 Q CA -0.329 55.472 55.803 -0.003 0.000 0.897 246 Q CB 1.565 30.303 28.738 0.000 0.000 1.273 246 Q HN 0.695 nan 8.270 nan 0.000 0.464 247 G N 0.134 108.935 108.800 0.003 0.000 2.162 247 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 247 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 247 G C -0.062 174.840 174.900 0.004 0.000 0.976 247 G CA 0.095 45.198 45.100 0.005 0.000 0.655 247 G HN 0.560 nan 8.290 nan 0.000 0.533 248 V N 1.098 121.011 119.914 -0.003 0.000 2.415 248 V HA 0.462 4.582 4.120 0.000 0.000 0.267 248 V C 0.617 176.714 176.094 0.005 0.000 1.042 248 V CA -0.238 62.055 62.300 -0.011 0.000 1.000 248 V CB 1.346 33.148 31.823 -0.034 0.000 1.015 248 V HN 0.296 nan 8.190 nan 0.000 0.478 249 V N 5.246 125.168 119.914 0.014 0.000 2.487 249 V HA 0.620 4.740 4.120 0.000 0.000 0.298 249 V C -0.282 175.841 176.094 0.047 0.000 1.028 249 V CA -0.566 61.756 62.300 0.038 0.000 0.860 249 V CB 1.967 33.815 31.823 0.041 0.000 0.991 249 V HN 0.834 nan 8.190 nan 0.000 0.427 250 E N 1.830 122.078 120.200 0.080 0.000 2.331 250 E HA 0.383 4.733 4.350 0.000 0.000 0.275 250 E C -1.340 175.341 176.600 0.136 0.000 0.895 250 E CA -0.456 56.011 56.400 0.112 0.000 0.753 250 E CB 2.260 32.061 29.700 0.168 0.000 1.216 250 E HN 0.643 nan 8.360 nan 0.000 0.434 251 C N 1.732 121.092 119.300 0.101 0.000 2.601 251 C HA 0.794 5.254 4.460 0.000 0.000 0.409 251 C C 0.438 175.481 174.990 0.088 0.000 1.293 251 C CA -0.013 59.055 59.018 0.083 0.000 2.101 251 C CB -0.438 27.321 27.740 0.031 0.000 2.639 251 C HN 0.696 nan 8.230 nan 0.000 0.592 252 A N 2.248 125.139 122.820 0.119 0.000 2.594 252 A HA 0.533 4.853 4.320 0.000 0.000 0.296 252 A C -1.438 176.264 177.584 0.198 0.000 1.061 252 A CA -0.505 51.606 52.037 0.124 0.000 0.689 252 A CB 0.384 19.544 19.000 0.266 0.000 1.280 252 A HN 0.751 nan 8.150 nan 0.000 0.406 253 Y N 2.469 122.777 120.300 0.014 0.000 2.587 253 Y HA 0.425 4.975 4.550 -0.000 0.000 0.344 253 Y C 0.356 176.348 175.900 0.154 0.000 1.061 253 Y CA 1.025 59.158 58.100 0.055 0.000 1.370 253 Y CB 0.432 38.881 38.460 -0.019 0.000 1.163 253 Y HN 1.038 nan 8.280 nan 0.000 0.527 254 V N 2.320 122.277 119.914 0.071 0.000 3.182 254 V HA 0.511 4.631 4.120 0.000 0.000 0.308 254 V C -0.801 175.381 176.094 0.147 0.000 1.240 254 V CA -1.484 60.887 62.300 0.118 0.000 1.063 254 V CB 1.812 33.659 31.823 0.041 0.000 1.076 254 V HN 0.622 nan 8.190 nan 0.000 0.446 255 E N 0.704 120.980 120.200 0.127 0.000 2.180 255 E HA 0.579 4.929 4.350 0.000 0.000 0.283 255 E C 0.272 176.789 176.600 -0.138 0.000 1.061 255 E CA 0.420 56.702 56.400 -0.197 0.000 0.861 255 E CB 0.635 30.238 29.700 -0.162 0.000 1.056 255 E HN 1.095 nan 8.360 nan 0.000 0.407 256 G N 2.974 111.687 108.800 -0.144 0.000 3.039 256 G HA2 0.027 3.987 3.960 0.000 0.000 0.159 256 G HA3 0.027 3.987 3.960 0.000 0.000 0.159 256 G C 0.132 174.967 174.900 -0.107 0.000 1.284 256 G CA 0.024 45.078 45.100 -0.077 0.000 0.996 256 G HN 0.731 nan 8.290 nan 0.000 0.592 257 D N -0.698 119.651 120.400 -0.086 0.000 2.338 257 D HA 0.130 4.770 4.640 0.000 0.000 0.239 257 D C 1.631 177.844 176.300 -0.145 0.000 1.095 257 D CA 0.737 54.673 54.000 -0.107 0.000 0.888 257 D CB -0.595 40.147 40.800 -0.096 0.000 0.899 257 D HN 1.045 nan 8.370 nan 0.000 0.525 258 G N 1.169 109.876 108.800 -0.155 0.000 2.225 258 G HA2 -0.481 3.479 3.960 0.000 0.000 0.272 258 G HA3 -0.481 3.479 3.960 0.000 0.000 0.272 258 G C 0.845 175.605 174.900 -0.233 0.000 0.996 258 G CA 0.918 45.915 45.100 -0.171 0.000 0.710 258 G HN 0.534 nan 8.290 nan 0.000 0.522 259 Q N -1.438 118.162 119.800 -0.332 0.000 2.181 259 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 259 Q C 1.867 177.392 176.000 -0.791 0.000 0.980 259 Q CA 2.209 57.660 55.803 -0.586 0.000 0.862 259 Q CB -0.108 28.144 28.738 -0.810 0.000 0.905 259 Q HN 0.799 nan 8.270 nan 0.000 0.429 260 Y N -1.996 118.100 120.300 -0.339 0.000 2.526 260 Y HA 0.569 5.119 4.550 0.000 0.000 0.265 260 Y C 0.246 176.042 175.900 -0.174 0.000 1.092 260 Y CA 0.017 57.905 58.100 -0.354 0.000 1.277 260 Y CB 1.224 39.210 38.460 -0.791 0.000 1.228 260 Y HN 0.120 nan 8.280 nan 0.000 0.507 261 A N -0.601 122.215 122.820 -0.008 0.000 2.569 261 A HA 0.378 4.698 4.320 0.000 0.000 0.292 261 A C 0.353 177.922 177.584 -0.025 0.000 1.032 261 A CA -0.746 51.322 52.037 0.053 0.000 0.669 261 A CB 0.575 19.696 19.000 0.202 0.000 1.290 261 A HN -0.095 nan 8.150 nan 0.000 0.422 262 R N -0.568 119.888 120.500 -0.074 0.000 2.117 262 R HA -0.080 4.260 4.340 0.000 0.000 0.243 262 R C -0.534 175.422 176.300 -0.573 0.000 1.143 262 R CA 1.783 57.701 56.100 -0.304 0.000 0.968 262 R CB -0.394 29.731 30.300 -0.292 0.000 0.863 262 R HN 0.573 nan 8.270 nan 0.000 0.444 263 F N -1.393 118.510 119.950 -0.079 0.000 2.532 263 F HA 0.441 4.968 4.527 -0.000 0.000 0.321 263 F C -0.499 175.159 175.800 -0.236 0.000 1.089 263 F CA -0.950 56.844 58.000 -0.342 0.000 0.926 263 F CB 1.687 40.249 39.000 -0.728 0.000 1.168 263 F HN -0.200 nan 8.300 nan 0.000 0.459 264 F N 0.978 120.768 119.950 -0.266 0.000 2.650 264 F HA 0.438 4.965 4.527 -0.000 0.000 0.310 264 F C -0.899 174.933 175.800 0.053 0.000 1.112 264 F CA -0.674 57.314 58.000 -0.020 0.000 0.986 264 F CB 1.782 40.832 39.000 0.084 0.000 1.285 264 F HN 0.274 nan 8.300 nan 0.000 0.440 265 S N 4.481 120.046 115.700 -0.226 0.000 2.452 265 S HA 0.614 5.084 4.470 0.000 0.000 0.284 265 S C -0.939 173.578 174.600 -0.138 0.000 1.171 265 S CA -0.286 57.870 58.200 -0.072 0.000 1.064 265 S CB 0.314 63.490 63.200 -0.040 0.000 0.967 265 S HN 0.690 nan 8.310 nan 0.000 0.484 266 Q N 3.580 123.430 119.800 0.083 0.000 2.565 266 Q HA 0.601 4.941 4.340 0.000 0.000 0.294 266 Q C -3.164 172.909 176.000 0.121 0.000 1.005 266 Q CA -2.727 53.157 55.803 0.135 0.000 0.771 266 Q CB 0.797 29.705 28.738 0.284 0.000 1.486 266 Q HN 0.247 nan 8.270 nan 0.000 0.422 267 P HA 0.069 nan 4.420 nan 0.000 0.263 267 P C -1.111 176.257 177.300 0.114 0.000 1.195 267 P CA 0.523 63.682 63.100 0.099 0.000 0.762 267 P CB 0.293 32.043 31.700 0.083 0.000 0.799 268 L N 3.587 124.885 121.223 0.124 0.000 2.346 268 L HA 0.520 4.860 4.340 0.000 0.000 0.274 268 L C -0.198 176.737 176.870 0.109 0.000 1.007 268 L CA -1.206 53.716 54.840 0.137 0.000 0.818 268 L CB 1.695 43.879 42.059 0.208 0.000 1.284 268 L HN 0.189 nan 8.230 nan 0.000 0.424 269 L N 4.094 125.373 121.223 0.092 0.000 2.264 269 L HA 0.524 4.864 4.340 0.000 0.000 0.289 269 L C -0.798 176.118 176.870 0.077 0.000 1.044 269 L CA 0.126 55.006 54.840 0.067 0.000 0.807 269 L CB 0.862 42.951 42.059 0.051 0.000 1.192 269 L HN 0.415 nan 8.230 nan 0.000 0.425 270 L N 5.204 126.463 121.223 0.059 0.000 2.343 270 L HA 0.913 5.253 4.340 0.000 0.000 0.275 270 L C 0.692 177.581 176.870 0.032 0.000 1.056 270 L CA -0.250 54.625 54.840 0.059 0.000 0.804 270 L CB 1.492 43.558 42.059 0.012 0.000 1.203 270 L HN 0.791 nan 8.230 nan 0.000 0.440 271 G N 0.194 109.018 108.800 0.040 0.000 2.975 271 G HA2 0.296 4.256 3.960 0.000 0.000 0.291 271 G HA3 0.296 4.256 3.960 0.000 0.000 0.291 271 G C -0.110 174.803 174.900 0.022 0.000 1.334 271 G CA -0.588 44.526 45.100 0.023 0.000 0.843 271 G HN 0.519 nan 8.290 nan 0.000 0.548 272 K N 0.032 120.440 120.400 0.015 0.000 2.520 272 K HA -0.048 4.272 4.320 0.000 0.000 0.197 272 K C 0.280 176.894 176.600 0.023 0.000 1.044 272 K CA 0.864 57.158 56.287 0.013 0.000 0.938 272 K CB 0.042 32.546 32.500 0.008 0.000 0.767 272 K HN 0.290 nan 8.250 nan 0.000 0.481 273 N N -0.329 118.392 118.700 0.036 0.000 2.377 273 N HA 0.097 4.837 4.740 0.000 0.000 0.259 273 N C 0.350 175.907 175.510 0.080 0.000 1.332 273 N CA 0.551 53.628 53.050 0.044 0.000 0.877 273 N CB 1.667 40.169 38.487 0.024 0.000 1.299 273 N HN 0.248 nan 8.380 nan 0.000 0.501 274 G N 0.413 109.285 108.800 0.120 0.000 2.578 274 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 274 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 274 G C -0.591 174.443 174.900 0.223 0.000 1.176 274 G CA -0.399 44.850 45.100 0.249 0.000 0.968 274 G HN 0.040 nan 8.290 nan 0.000 0.583 275 V N 1.749 121.795 119.914 0.220 0.000 2.493 275 V HA 0.341 4.461 4.120 0.000 0.000 0.292 275 V C 1.479 177.622 176.094 0.082 0.000 1.016 275 V CA 1.789 64.187 62.300 0.164 0.000 1.097 275 V CB 1.244 33.120 31.823 0.088 0.000 0.947 275 V HN 0.824 nan 8.190 nan 0.000 0.479 276 E N 3.474 123.719 120.200 0.075 0.000 2.201 276 E HA 0.108 4.458 4.350 0.000 0.000 0.193 276 E C 0.641 177.262 176.600 0.035 0.000 0.957 276 E CA 0.597 57.023 56.400 0.044 0.000 0.858 276 E CB 0.489 30.212 29.700 0.039 0.000 0.816 276 E HN 0.826 nan 8.360 nan 0.000 0.475 277 E N -0.725 119.503 120.200 0.047 0.000 2.363 277 E HA 0.280 4.630 4.350 0.000 0.000 0.281 277 E C -1.308 175.326 176.600 0.056 0.000 0.953 277 E CA -0.650 55.774 56.400 0.040 0.000 0.778 277 E CB 0.954 30.675 29.700 0.034 0.000 1.220 277 E HN -0.091 nan 8.360 nan 0.000 0.431 278 R N 3.575 124.106 120.500 0.051 0.000 2.235 278 R HA 0.253 4.593 4.340 0.000 0.000 0.338 278 R C -0.061 176.282 176.300 0.073 0.000 1.087 278 R CA -0.779 55.364 56.100 0.072 0.000 0.948 278 R CB 0.672 31.011 30.300 0.064 0.000 1.099 278 R HN 0.263 nan 8.270 nan 0.000 0.483 279 K N 1.098 121.546 120.400 0.081 0.000 2.286 279 K HA 0.004 4.324 4.320 0.000 0.000 0.256 279 K C 0.661 177.316 176.600 0.091 0.000 0.999 279 K CA 0.027 56.359 56.287 0.075 0.000 0.908 279 K CB 0.612 33.156 32.500 0.074 0.000 0.981 279 K HN 0.418 nan 8.250 nan 0.000 0.500 280 S N 0.606 116.355 115.700 0.081 0.000 2.617 280 S HA 0.162 4.632 4.470 0.000 0.000 0.269 280 S C 1.363 176.028 174.600 0.108 0.000 1.292 280 S CA -0.815 57.442 58.200 0.095 0.000 1.010 280 S CB 0.286 63.529 63.200 0.072 0.000 0.944 280 S HN 0.584 nan 8.310 nan 0.000 0.536 281 I N 0.922 121.571 120.570 0.132 0.000 3.564 281 I HA 0.362 4.532 4.170 0.000 0.000 0.294 281 I C 1.048 177.217 176.117 0.086 0.000 1.289 281 I CA 0.301 61.673 61.300 0.120 0.000 1.325 281 I CB -1.619 36.464 38.000 0.139 0.000 1.039 281 I HN 0.918 nan 8.210 nan 0.000 0.474 282 G N 2.167 111.015 108.800 0.080 0.000 2.645 282 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 282 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 282 G C 0.024 174.961 174.900 0.061 0.000 1.331 282 G CA 0.065 45.204 45.100 0.065 0.000 0.890 282 G HN 0.741 nan 8.290 nan 0.000 0.572 283 T N -0.428 114.159 114.554 0.054 0.000 2.749 283 T HA 0.641 4.991 4.350 0.000 0.000 0.295 283 T C 0.762 175.494 174.700 0.053 0.000 0.936 283 T CA -0.595 61.536 62.100 0.052 0.000 1.060 283 T CB 0.938 69.834 68.868 0.047 0.000 0.904 283 T HN 0.720 nan 8.240 nan 0.000 0.500 284 L N 2.890 124.142 121.223 0.049 0.000 2.454 284 L HA 0.535 4.875 4.340 0.000 0.000 0.256 284 L C 1.221 178.124 176.870 0.054 0.000 1.136 284 L CA -1.059 53.807 54.840 0.043 0.000 0.804 284 L CB 1.254 43.327 42.059 0.024 0.000 1.181 284 L HN 0.926 nan 8.230 nan 0.000 0.469 285 S N -0.111 115.628 115.700 0.065 0.000 2.730 285 S HA 0.451 4.921 4.470 0.000 0.000 0.284 285 S C 0.890 175.544 174.600 0.091 0.000 1.153 285 S CA -0.138 58.117 58.200 0.091 0.000 0.995 285 S CB 1.613 64.893 63.200 0.133 0.000 1.058 285 S HN 0.679 nan 8.310 nan 0.000 0.552 286 A N 0.828 123.713 122.820 0.108 0.000 1.892 286 A HA -0.030 4.290 4.320 0.000 0.000 0.218 286 A C 1.878 179.550 177.584 0.147 0.000 1.188 286 A CA 1.806 53.908 52.037 0.108 0.000 0.631 286 A CB -1.307 17.756 19.000 0.105 0.000 0.822 286 A HN 0.929 nan 8.150 nan 0.000 0.447 287 F N 1.044 121.005 119.950 0.018 0.000 2.126 287 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 287 F C 2.144 177.949 175.800 0.008 0.000 1.096 287 F CA 2.089 60.095 58.000 0.010 0.000 1.255 287 F CB -0.572 38.429 39.000 0.003 0.000 0.997 287 F HN 0.411 nan 8.300 nan 0.000 0.479 288 E N -0.599 119.520 120.200 -0.134 0.000 2.072 288 E HA -0.275 4.075 4.350 0.000 0.000 0.191 288 E C 2.102 178.605 176.600 -0.161 0.000 0.985 288 E CA 1.205 57.467 56.400 -0.231 0.000 0.801 288 E CB -0.317 29.336 29.700 -0.078 0.000 0.750 288 E HN 0.319 nan 8.360 nan 0.000 0.452 289 Q N 1.461 121.225 119.800 -0.060 0.000 2.030 289 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 289 Q C 1.504 177.479 176.000 -0.041 0.000 0.986 289 Q CA 2.001 57.790 55.803 -0.025 0.000 0.843 289 Q CB -0.363 28.386 28.738 0.018 0.000 0.904 289 Q HN 0.278 nan 8.270 nan 0.000 0.420 290 N N -0.947 117.728 118.700 -0.041 0.000 2.018 290 N HA -0.214 4.526 4.740 0.000 0.000 0.196 290 N C 1.627 177.082 175.510 -0.091 0.000 1.043 290 N CA 1.210 54.242 53.050 -0.029 0.000 0.856 290 N CB -0.294 38.216 38.487 0.037 0.000 1.042 290 N HN 0.399 nan 8.380 nan 0.000 0.423 291 A N 1.084 123.761 122.820 -0.239 0.000 1.933 291 A HA -0.131 4.189 4.320 0.000 0.000 0.218 291 A C 2.088 179.586 177.584 -0.142 0.000 1.175 291 A CA 0.980 52.861 52.037 -0.260 0.000 0.628 291 A CB -0.669 18.016 19.000 -0.525 0.000 0.814 291 A HN 0.298 nan 8.150 nan 0.000 0.444 292 L N 0.303 121.454 121.223 -0.121 0.000 2.042 292 L HA -0.177 4.163 4.340 0.000 0.000 0.210 292 L C 2.121 178.988 176.870 -0.005 0.000 1.076 292 L CA 2.449 57.256 54.840 -0.056 0.000 0.749 292 L CB -0.833 41.179 42.059 -0.077 0.000 0.893 292 L HN 0.539 nan 8.230 nan 0.000 0.432 293 E N -0.637 119.562 120.200 -0.002 0.000 2.047 293 E HA -0.129 4.221 4.350 0.000 0.000 0.191 293 E C 2.001 178.617 176.600 0.027 0.000 0.987 293 E CA 0.955 57.372 56.400 0.028 0.000 0.799 293 E CB -0.550 29.166 29.700 0.027 0.000 0.752 293 E HN 0.649 nan 8.360 nan 0.000 0.449 294 G N 1.553 110.358 108.800 0.008 0.000 2.586 294 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 294 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 294 G C 1.550 176.460 174.900 0.017 0.000 1.128 294 G CA 0.976 46.082 45.100 0.011 0.000 0.774 294 G HN 0.264 nan 8.290 nan 0.000 0.543 295 M N -1.549 118.066 119.600 0.025 0.000 2.461 295 M HA 0.442 4.922 4.480 0.000 0.000 0.255 295 M C 1.973 178.316 176.300 0.073 0.000 1.137 295 M CA 0.316 55.638 55.300 0.037 0.000 1.086 295 M CB -0.098 32.520 32.600 0.029 0.000 1.356 295 M HN -0.032 nan 8.290 nan 0.000 0.487 296 L N 1.615 122.891 121.223 0.089 0.000 1.963 296 L HA -0.285 4.055 4.340 0.000 0.000 0.220 296 L C 2.231 179.157 176.870 0.094 0.000 1.076 296 L CA 1.774 56.683 54.840 0.115 0.000 0.772 296 L CB -1.134 40.986 42.059 0.102 0.000 0.892 296 L HN 0.403 nan 8.230 nan 0.000 0.435 297 D N -0.678 119.760 120.400 0.064 0.000 2.149 297 D HA -0.190 4.450 4.640 0.000 0.000 0.194 297 D C 2.073 178.403 176.300 0.050 0.000 1.001 297 D CA 2.131 56.161 54.000 0.050 0.000 0.849 297 D CB -0.272 40.548 40.800 0.034 0.000 0.939 297 D HN 0.437 nan 8.370 nan 0.000 0.449 298 T N 1.508 116.091 114.554 0.047 0.000 2.746 298 T HA -0.094 4.256 4.350 0.000 0.000 0.267 298 T C 2.156 176.891 174.700 0.059 0.000 1.039 298 T CA 0.292 62.414 62.100 0.037 0.000 1.142 298 T CB -0.268 68.614 68.868 0.024 0.000 0.866 298 T HN 0.137 nan 8.240 nan 0.000 0.444 299 L N 1.351 122.634 121.223 0.099 0.000 1.994 299 L HA -0.148 4.192 4.340 0.000 0.000 0.208 299 L C 2.724 179.695 176.870 0.168 0.000 1.071 299 L CA 1.684 56.617 54.840 0.155 0.000 0.745 299 L CB -0.352 41.847 42.059 0.234 0.000 0.892 299 L HN 0.390 nan 8.230 nan 0.000 0.431 300 K N -0.326 120.161 120.400 0.146 0.000 2.283 300 K HA -0.247 4.073 4.320 0.000 0.000 0.202 300 K C 1.972 178.632 176.600 0.100 0.000 1.048 300 K CA 1.268 57.635 56.287 0.133 0.000 0.948 300 K CB -0.215 32.345 32.500 0.100 0.000 0.742 300 K HN 0.251 nan 8.250 nan 0.000 0.458 301 K N 1.584 122.026 120.400 0.069 0.000 2.001 301 K HA -0.154 4.166 4.320 0.000 0.000 0.208 301 K C 1.644 178.259 176.600 0.025 0.000 1.048 301 K CA 1.887 58.195 56.287 0.035 0.000 0.932 301 K CB -0.011 32.495 32.500 0.011 0.000 0.715 301 K HN 0.134 nan 8.250 nan 0.000 0.437 302 D N 0.868 121.285 120.400 0.028 0.000 2.116 302 D HA -0.209 4.431 4.640 0.000 0.000 0.193 302 D C 2.032 178.372 176.300 0.066 0.000 0.998 302 D CA 1.567 55.571 54.000 0.007 0.000 0.836 302 D CB -0.199 40.614 40.800 0.022 0.000 0.951 302 D HN 0.324 nan 8.370 nan 0.000 0.449 303 I N 1.576 122.236 120.570 0.150 0.000 2.127 303 I HA -0.285 3.885 4.170 0.000 0.000 0.241 303 I C 2.723 178.938 176.117 0.163 0.000 1.075 303 I CA 1.029 62.458 61.300 0.216 0.000 1.334 303 I CB -0.418 37.770 38.000 0.313 0.000 1.040 303 I HN -0.078 nan 8.210 nan 0.000 0.405 304 A N 1.180 124.072 122.820 0.121 0.000 1.859 304 A HA -0.297 4.023 4.320 0.000 0.000 0.218 304 A C 2.330 179.972 177.584 0.096 0.000 1.209 304 A CA 2.118 54.213 52.037 0.095 0.000 0.639 304 A CB -1.247 17.790 19.000 0.062 0.000 0.835 304 A HN 0.396 nan 8.150 nan 0.000 0.450 305 L N -0.270 120.982 121.223 0.047 0.000 2.064 305 L HA -0.214 4.126 4.340 0.000 0.000 0.216 305 L C 2.493 179.481 176.870 0.197 0.000 1.077 305 L CA 2.354 57.211 54.840 0.027 0.000 0.766 305 L CB -0.651 41.281 42.059 -0.211 0.000 0.890 305 L HN 0.443 nan 8.230 nan 0.000 0.435 306 G N -2.063 106.843 108.800 0.177 0.000 2.404 306 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 306 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 306 G C 1.426 176.464 174.900 0.229 0.000 1.174 306 G CA 0.720 45.957 45.100 0.228 0.000 0.780 306 G HN 0.492 nan 8.290 nan 0.000 0.537 307 Q N -0.077 119.834 119.800 0.184 0.000 2.061 307 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 307 Q C 2.383 178.483 176.000 0.167 0.000 0.984 307 Q CA 1.612 57.511 55.803 0.160 0.000 0.846 307 Q CB -0.181 28.639 28.738 0.137 0.000 0.902 307 Q HN 0.624 nan 8.270 nan 0.000 0.421 308 E N 0.799 121.101 120.200 0.170 0.000 2.026 308 E HA -0.278 4.072 4.350 0.000 0.000 0.206 308 E C 1.543 178.254 176.600 0.186 0.000 1.028 308 E CA 1.746 58.238 56.400 0.153 0.000 0.845 308 E CB -0.623 29.167 29.700 0.150 0.000 0.772 308 E HN 0.309 nan 8.360 nan 0.000 0.462 309 F N 0.079 120.111 119.950 0.137 0.000 2.127 309 F HA -0.299 4.228 4.527 0.000 0.000 0.299 309 F C 1.890 177.712 175.800 0.037 0.000 1.068 309 F CA 2.042 60.105 58.000 0.105 0.000 1.263 309 F CB -0.339 38.741 39.000 0.134 0.000 1.016 309 F HN 0.067 nan 8.300 nan 0.000 0.491 310 V N -0.461 119.625 119.914 0.286 0.000 2.374 310 V HA -0.106 4.014 4.120 0.000 0.000 0.241 310 V C 0.697 176.822 176.094 0.052 0.000 1.034 310 V CA 1.269 63.669 62.300 0.168 0.000 1.037 310 V CB -0.541 31.379 31.823 0.163 0.000 0.682 310 V HN 0.170 nan 8.190 nan 0.000 0.463 311 N N 2.852 121.588 118.700 0.060 0.000 3.124 311 N HA 0.339 5.079 4.740 0.000 0.000 0.284 311 N C -0.347 175.171 175.510 0.013 0.000 1.209 311 N CA 0.183 53.252 53.050 0.031 0.000 1.149 311 N CB 0.239 38.751 38.487 0.041 0.000 1.434 311 N HN 0.793 nan 8.380 nan 0.000 0.529 312 K N 0.000 120.390 120.400 -0.017 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 312 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543