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 3i1c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIPVIEPLF TKVTEDIPGA AGPVFDKNGD FYIVAPYVEV NGKPAGEILR DATA SEQUENCE IDLKTGKKTV ICKPEVNGYG GIPIGCQCDR DANQLFVADM RLGLLVVQTD DATA SEQUENCE GTFEEIAKKD SEGRRMQGCA YCAFDYEGNL WITAPAGEVA PADFTISLQE DATA SEQUENCE KFGSIYCFTT DGQMIQVDTA FQAPAGIAVR HMNDGRPYQL IVAEQPTKKL DATA SEQUENCE WSYDIKGPAK IENKKVWGHI PGTHKGGAAG MDFDEDNNLL VANWGSSHIE DATA SEQUENCE VFGPDGGQPK MRIRCPFEKP SALHFKPQTK TIFVTEHENN AVWKFEWQRN DATA SEQUENCE GKKQYCETLK FGIF 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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 3.571 123.752 120.200 -0.033 0.000 2.277 2 E HA 0.512 4.803 4.350 -0.099 0.000 0.274 2 E C -0.853 175.722 176.600 -0.042 0.000 1.022 2 E CA -0.686 55.691 56.400 -0.039 0.000 0.853 2 E CB 1.806 31.486 29.700 -0.034 0.000 1.086 2 E HN 0.539 nan 8.360 nan 0.000 0.397 3 I N 3.926 124.463 120.570 -0.055 0.000 2.452 3 I HA 0.117 4.228 4.170 -0.099 0.000 0.287 3 I C -2.036 174.055 176.117 -0.043 0.000 1.079 3 I CA -1.894 59.370 61.300 -0.060 0.000 1.387 3 I CB 0.047 37.991 38.000 -0.093 0.000 1.404 3 I HN 0.167 nan 8.210 nan 0.000 0.522 4 P HA 0.098 nan 4.420 nan 0.000 0.268 4 P C -0.821 176.485 177.300 0.010 0.000 1.204 4 P CA -0.060 63.038 63.100 -0.003 0.000 0.768 4 P CB 0.622 32.327 31.700 0.009 0.000 0.842 5 V N 4.631 124.556 119.914 0.018 0.000 2.448 5 V HA 0.455 4.515 4.120 -0.099 0.000 0.295 5 V C 0.378 176.499 176.094 0.044 0.000 1.025 5 V CA -0.664 61.660 62.300 0.041 0.000 0.859 5 V CB 1.343 33.194 31.823 0.048 0.000 0.988 5 V HN 0.404 nan 8.190 nan 0.000 0.431 6 I N 1.652 122.260 120.570 0.064 0.000 2.562 6 I HA 0.772 4.882 4.170 -0.099 0.000 0.301 6 I C -0.123 176.005 176.117 0.019 0.000 1.003 6 I CA -0.487 60.847 61.300 0.056 0.000 1.127 6 I CB 1.976 40.039 38.000 0.105 0.000 1.304 6 I HN 0.796 nan 8.210 nan 0.000 0.446 7 E N 4.864 125.065 120.200 0.002 0.000 2.593 7 E HA 0.475 4.766 4.350 -0.099 0.000 0.232 7 E C -2.733 173.879 176.600 0.021 0.000 1.026 7 E CA -1.649 54.733 56.400 -0.030 0.000 0.772 7 E CB 0.545 30.196 29.700 -0.081 0.000 1.310 7 E HN 0.533 nan 8.360 nan 0.000 0.413 8 P HA 0.160 nan 4.420 nan 0.000 0.276 8 P C -0.424 176.952 177.300 0.126 0.000 1.261 8 P CA -0.874 62.274 63.100 0.079 0.000 0.800 8 P CB 0.945 32.706 31.700 0.103 0.000 1.066 9 L N 1.024 122.310 121.223 0.105 0.000 2.410 9 L HA 0.261 4.542 4.340 -0.099 0.000 0.273 9 L C -0.764 176.199 176.870 0.156 0.000 1.144 9 L CA 0.267 55.197 54.840 0.149 0.000 0.863 9 L CB -0.877 41.245 42.059 0.105 0.000 1.140 9 L HN 0.142 nan 8.230 nan 0.000 0.463 10 F N 3.381 123.393 119.950 0.103 0.000 2.427 10 F HA 0.434 4.901 4.527 -0.100 0.000 0.346 10 F C 0.516 176.589 175.800 0.455 0.000 1.120 10 F CA -0.462 57.692 58.000 0.256 0.000 1.033 10 F CB 1.642 40.684 39.000 0.070 0.000 1.126 10 F HN 0.405 nan 8.300 nan 0.000 0.462 11 T N 3.339 118.192 114.554 0.498 0.000 2.797 11 T HA 0.232 4.522 4.350 -0.099 0.000 0.279 11 T C -0.379 174.434 174.700 0.188 0.000 0.991 11 T CA -0.902 61.386 62.100 0.312 0.000 0.979 11 T CB 1.376 70.314 68.868 0.117 0.000 0.943 11 T HN 0.326 nan 8.240 nan 0.000 0.444 12 K N 2.264 122.576 120.400 -0.147 0.000 2.412 12 K HA 0.232 4.493 4.320 -0.099 0.000 0.281 12 K C 0.565 177.026 176.600 -0.232 0.000 1.027 12 K CA 0.087 56.040 56.287 -0.555 0.000 0.989 12 K CB 0.197 32.305 32.500 -0.653 0.000 0.935 12 K HN 0.355 nan 8.250 nan 0.000 0.475 13 V N 2.018 121.820 119.914 -0.187 0.000 2.627 13 V HA 0.124 4.185 4.120 -0.099 0.000 0.239 13 V C 0.754 176.834 176.094 -0.024 0.000 1.077 13 V CA 0.955 63.248 62.300 -0.012 0.000 1.103 13 V CB 0.633 32.548 31.823 0.154 0.000 0.802 13 V HN 0.907 nan 8.190 nan 0.000 0.482 14 T N -0.298 114.221 114.554 -0.059 0.000 2.802 14 T HA 0.513 4.804 4.350 -0.099 0.000 0.311 14 T C -1.829 172.815 174.700 -0.094 0.000 1.405 14 T CA -0.581 61.489 62.100 -0.050 0.000 1.016 14 T CB 2.081 70.960 68.868 0.019 0.000 1.352 14 T HN 0.611 nan 8.240 nan 0.000 0.498 15 E N 0.683 120.842 120.200 -0.068 0.000 2.446 15 E HA 0.524 4.814 4.350 -0.099 0.000 0.267 15 E C -1.344 175.246 176.600 -0.018 0.000 0.955 15 E CA -0.965 55.402 56.400 -0.054 0.000 0.842 15 E CB 0.912 30.567 29.700 -0.074 0.000 1.504 15 E HN 0.549 nan 8.360 nan 0.000 0.438 16 D N 0.352 120.753 120.400 0.001 0.000 2.699 16 D HA -0.110 4.471 4.640 -0.099 0.000 0.239 16 D C -0.626 175.680 176.300 0.009 0.000 1.136 16 D CA 0.709 54.715 54.000 0.010 0.000 0.668 16 D CB -0.896 39.906 40.800 0.002 0.000 1.060 16 D HN 0.337 nan 8.370 nan 0.000 0.429 17 I N 0.219 120.800 120.570 0.018 0.000 2.460 17 I HA 0.204 4.315 4.170 -0.099 0.000 0.277 17 I C -2.211 173.917 176.117 0.018 0.000 1.057 17 I CA -2.017 59.288 61.300 0.009 0.000 1.179 17 I CB 0.896 38.901 38.000 0.008 0.000 1.329 17 I HN -0.346 nan 8.210 nan 0.000 0.478 18 P HA 0.084 nan 4.420 nan 0.000 0.254 18 P C 0.989 178.258 177.300 -0.053 0.000 1.186 18 P CA 0.740 63.865 63.100 0.041 0.000 0.868 18 P CB 0.124 31.856 31.700 0.053 0.000 0.856 19 G N 3.239 112.003 108.800 -0.061 0.000 2.182 19 G HA2 -0.157 3.744 3.960 -0.099 0.000 0.248 19 G HA3 -0.157 3.744 3.960 -0.099 0.000 0.248 19 G C 0.418 175.255 174.900 -0.104 0.000 1.042 19 G CA -0.303 44.517 45.100 -0.466 0.000 0.775 19 G HN 0.779 nan 8.290 nan 0.000 0.501 20 A N -0.797 122.092 122.820 0.115 0.000 2.592 20 A HA 0.573 4.833 4.320 -0.099 0.000 0.250 20 A C 1.087 178.773 177.584 0.170 0.000 1.017 20 A CA 1.865 53.975 52.037 0.122 0.000 0.794 20 A CB -0.114 18.965 19.000 0.132 0.000 0.917 20 A HN 2.399 nan 8.150 nan 0.000 0.515 21 A N 1.930 124.788 122.820 0.062 0.000 2.515 21 A HA 0.842 5.102 4.320 -0.099 0.000 0.299 21 A C 0.870 178.453 177.584 -0.002 0.000 1.179 21 A CA 0.105 52.174 52.037 0.053 0.000 0.656 21 A CB -0.174 18.846 19.000 0.033 0.000 1.306 21 A HN 2.676 nan 8.150 nan 0.000 0.459 22 G N 0.607 109.413 108.800 0.010 0.000 2.393 22 G HA2 -0.132 3.768 3.960 -0.099 0.000 0.299 22 G HA3 -0.132 3.768 3.960 -0.099 0.000 0.299 22 G C -1.921 172.944 174.900 -0.059 0.000 0.990 22 G CA 0.226 45.314 45.100 -0.019 0.000 1.118 22 G HN 0.642 nan 8.290 nan 0.000 0.513 23 P HA 0.512 nan 4.420 nan 0.000 0.271 23 P C -0.117 177.067 177.300 -0.194 0.000 1.216 23 P CA -0.126 62.950 63.100 -0.040 0.000 0.771 23 P CB 2.225 34.147 31.700 0.369 0.000 0.864 24 V N 4.243 123.915 119.914 -0.403 0.000 3.077 24 V HA 0.500 4.561 4.120 -0.099 0.000 0.299 24 V C -1.704 174.238 176.094 -0.254 0.000 1.276 24 V CA -0.701 61.334 62.300 -0.442 0.000 0.993 24 V CB 1.836 33.507 31.823 -0.253 0.000 1.076 24 V HN 0.261 nan 8.190 nan 0.000 0.434 25 F N 4.240 124.225 119.950 0.058 0.000 2.469 25 F HA 0.608 5.075 4.527 -0.100 0.000 0.332 25 F C 0.348 176.276 175.800 0.213 0.000 1.103 25 F CA -0.435 57.693 58.000 0.213 0.000 0.979 25 F CB 1.637 40.769 39.000 0.221 0.000 1.137 25 F HN 0.767 nan 8.300 nan 0.000 0.463 26 D N 1.497 122.155 120.400 0.429 0.000 2.478 26 D HA 0.172 4.753 4.640 -0.099 0.000 0.269 26 D C 0.503 176.955 176.300 0.253 0.000 1.232 26 D CA -0.481 53.697 54.000 0.298 0.000 1.059 26 D CB 0.597 41.576 40.800 0.297 0.000 1.104 26 D HN 0.455 nan 8.370 nan 0.000 0.566 27 K N -0.986 119.518 120.400 0.174 0.000 2.362 27 K HA -0.021 4.240 4.320 -0.099 0.000 0.200 27 K C 1.035 177.708 176.600 0.122 0.000 1.046 27 K CA 0.875 57.238 56.287 0.127 0.000 0.952 27 K CB -0.311 32.239 32.500 0.083 0.000 0.753 27 K HN 0.402 nan 8.250 nan 0.000 0.466 28 N N -0.575 118.212 118.700 0.145 0.000 2.336 28 N HA 0.029 4.709 4.740 -0.099 0.000 0.189 28 N C 0.616 176.212 175.510 0.143 0.000 1.113 28 N CA 0.330 53.454 53.050 0.124 0.000 0.858 28 N CB 1.080 39.634 38.487 0.113 0.000 0.970 28 N HN 0.243 nan 8.380 nan 0.000 0.471 29 G N 0.670 109.594 108.800 0.207 0.000 2.157 29 G HA2 -0.219 3.682 3.960 -0.099 0.000 0.239 29 G HA3 -0.219 3.682 3.960 -0.099 0.000 0.239 29 G C -0.666 174.437 174.900 0.339 0.000 0.982 29 G CA -0.375 44.883 45.100 0.264 0.000 0.650 29 G HN 0.231 nan 8.290 nan 0.000 0.527 30 D N -0.115 120.422 120.400 0.227 0.000 2.389 30 D HA 0.449 5.029 4.640 -0.099 0.000 0.247 30 D C 0.039 176.253 176.300 -0.142 0.000 1.128 30 D CA 0.018 54.026 54.000 0.013 0.000 0.884 30 D CB 0.844 41.577 40.800 -0.111 0.000 1.194 30 D HN 0.076 nan 8.370 nan 0.000 0.441 31 F N 3.034 122.630 119.950 -0.591 0.000 2.408 31 F HA 0.330 4.797 4.527 -0.100 0.000 0.344 31 F C -1.096 174.204 175.800 -0.832 0.000 1.112 31 F CA -0.636 56.816 58.000 -0.914 0.000 1.096 31 F CB 0.389 38.819 39.000 -0.950 0.000 1.129 31 F HN 0.170 nan 8.300 nan 0.000 0.486 32 Y N 6.323 125.951 120.300 -1.120 0.000 2.499 32 Y HA 0.647 5.137 4.550 -0.099 0.000 0.347 32 Y C -0.138 175.154 175.900 -1.012 0.000 0.987 32 Y CA -1.143 56.462 58.100 -0.826 0.000 1.044 32 Y CB 1.659 39.852 38.460 -0.446 0.000 1.245 32 Y HN 0.562 nan 8.280 nan 0.000 0.461 33 I N -0.232 120.035 120.570 -0.504 0.000 3.174 33 I HA 0.926 5.037 4.170 -0.099 0.000 0.313 33 I C -1.098 174.903 176.117 -0.193 0.000 1.155 33 I CA -1.615 59.475 61.300 -0.350 0.000 0.977 33 I CB 2.215 40.040 38.000 -0.291 0.000 1.248 33 I HN 0.344 nan 8.210 nan 0.000 0.453 34 V N -0.238 119.585 119.914 -0.151 0.000 2.715 34 V HA 0.935 4.995 4.120 -0.099 0.000 0.310 34 V C -0.020 175.994 176.094 -0.133 0.000 1.054 34 V CA -0.500 61.715 62.300 -0.141 0.000 0.928 34 V CB 1.366 33.096 31.823 -0.155 0.000 1.007 34 V HN 1.080 nan 8.190 nan 0.000 0.437 35 A N 4.451 127.188 122.820 -0.138 0.000 2.802 35 A HA 0.724 4.985 4.320 -0.099 0.000 0.344 35 A C -1.503 175.974 177.584 -0.179 0.000 1.215 35 A CA -1.396 50.555 52.037 -0.143 0.000 0.821 35 A CB 0.618 19.563 19.000 -0.090 0.000 1.099 35 A HN 0.754 nan 8.150 nan 0.000 0.479 36 P HA -0.120 nan 4.420 nan 0.000 0.223 36 P C 0.220 177.445 177.300 -0.124 0.000 1.151 36 P CA 1.188 64.119 63.100 -0.282 0.000 0.787 36 P CB 0.033 31.467 31.700 -0.443 0.000 0.788 37 Y N -0.558 119.680 120.300 -0.103 0.000 2.493 37 Y HA 0.154 4.645 4.550 -0.099 0.000 0.275 37 Y C 1.093 176.943 175.900 -0.082 0.000 1.183 37 Y CA -1.535 56.502 58.100 -0.104 0.000 1.258 37 Y CB -1.042 37.352 38.460 -0.109 0.000 1.108 37 Y HN -0.290 nan 8.280 nan 0.000 0.521 38 V N 1.842 121.782 119.914 0.042 0.000 2.572 38 V HA 0.039 4.100 4.120 -0.099 0.000 0.291 38 V C 0.288 176.378 176.094 -0.007 0.000 1.039 38 V CA -0.343 61.961 62.300 0.006 0.000 1.055 38 V CB 0.764 32.572 31.823 -0.026 0.000 0.969 38 V HN 0.234 nan 8.190 nan 0.000 0.482 39 E N 3.028 123.222 120.200 -0.010 0.000 2.238 39 E HA 0.657 4.948 4.350 -0.099 0.000 0.267 39 E C -1.544 175.040 176.600 -0.026 0.000 0.887 39 E CA -0.712 55.675 56.400 -0.023 0.000 0.769 39 E CB 2.709 32.394 29.700 -0.024 0.000 1.187 39 E HN 0.423 nan 8.360 nan 0.000 0.416 40 V N 3.401 123.296 119.914 -0.032 0.000 2.483 40 V HA 0.158 4.219 4.120 -0.099 0.000 0.297 40 V C -0.343 175.731 176.094 -0.034 0.000 1.027 40 V CA -0.842 61.439 62.300 -0.032 0.000 0.855 40 V CB 1.285 33.087 31.823 -0.035 0.000 0.995 40 V HN 0.779 nan 8.190 nan 0.000 0.424 41 N N 3.545 122.227 118.700 -0.029 0.000 2.725 41 N HA -0.191 4.489 4.740 -0.099 0.000 0.249 41 N C 1.042 176.534 175.510 -0.029 0.000 1.103 41 N CA 1.738 54.771 53.050 -0.029 0.000 0.707 41 N CB -1.155 37.311 38.487 -0.034 0.000 1.043 41 N HN 1.610 nan 8.380 nan 0.000 0.553 42 G N -3.035 105.748 108.800 -0.028 0.000 2.176 42 G HA2 0.004 3.905 3.960 -0.099 0.000 0.252 42 G HA3 0.004 3.905 3.960 -0.099 0.000 0.252 42 G C 0.072 174.953 174.900 -0.032 0.000 1.024 42 G CA 1.387 46.470 45.100 -0.028 0.000 0.755 42 G HN 1.042 nan 8.290 nan 0.000 0.507 43 K N -0.535 119.843 120.400 -0.038 0.000 2.435 43 K HA 0.925 5.186 4.320 -0.099 0.000 0.251 43 K C -2.898 173.672 176.600 -0.049 0.000 0.954 43 K CA -1.452 54.810 56.287 -0.042 0.000 0.820 43 K CB 1.274 33.745 32.500 -0.048 0.000 1.292 43 K HN 0.070 nan 8.250 nan 0.000 0.436 44 P HA 0.296 nan 4.420 nan 0.000 0.264 44 P C -0.412 176.854 177.300 -0.057 0.000 1.193 44 P CA 0.403 63.463 63.100 -0.068 0.000 0.763 44 P CB 1.123 32.772 31.700 -0.084 0.000 0.810 45 A N 3.204 125.989 122.820 -0.059 0.000 2.958 45 A HA 0.490 4.751 4.320 -0.099 0.000 0.214 45 A C 0.705 178.245 177.584 -0.074 0.000 0.902 45 A CA -0.157 51.843 52.037 -0.063 0.000 1.136 45 A CB -0.366 18.605 19.000 -0.050 0.000 1.250 45 A HN 0.566 nan 8.150 nan 0.000 0.497 46 G N 0.048 108.793 108.800 -0.091 0.000 2.559 46 G HA2 0.423 4.324 3.960 -0.099 0.000 0.235 46 G HA3 0.423 4.324 3.960 -0.099 0.000 0.235 46 G C -0.180 174.644 174.900 -0.127 0.000 1.266 46 G CA 0.185 45.219 45.100 -0.110 0.000 0.847 46 G HN 0.544 nan 8.290 nan 0.000 0.583 47 E N -0.254 119.873 120.200 -0.122 0.000 2.312 47 E HA 0.442 4.733 4.350 -0.099 0.000 0.267 47 E C -0.736 175.789 176.600 -0.125 0.000 0.894 47 E CA -0.685 55.645 56.400 -0.117 0.000 0.773 47 E CB 2.508 32.156 29.700 -0.086 0.000 1.241 47 E HN 0.349 nan 8.360 nan 0.000 0.432 48 I N 3.045 123.543 120.570 -0.120 0.000 2.339 48 I HA 0.290 4.401 4.170 -0.099 0.000 0.290 48 I C -0.753 175.329 176.117 -0.058 0.000 0.994 48 I CA -0.369 60.867 61.300 -0.106 0.000 1.191 48 I CB 0.611 38.534 38.000 -0.129 0.000 1.343 48 I HN 0.194 nan 8.210 nan 0.000 0.458 49 L N 6.190 127.379 121.223 -0.058 0.000 2.342 49 L HA 0.618 4.899 4.340 -0.099 0.000 0.271 49 L C -0.040 176.789 176.870 -0.068 0.000 1.008 49 L CA -0.777 54.028 54.840 -0.057 0.000 0.818 49 L CB 1.827 43.832 42.059 -0.090 0.000 1.296 49 L HN 0.537 nan 8.230 nan 0.000 0.427 50 R N 1.879 122.314 120.500 -0.109 0.000 2.407 50 R HA 0.670 4.951 4.340 -0.099 0.000 0.303 50 R C -1.464 174.688 176.300 -0.247 0.000 0.981 50 R CA -0.723 55.172 56.100 -0.341 0.000 0.905 50 R CB 1.415 31.500 30.300 -0.358 0.000 1.099 50 R HN 0.483 nan 8.270 nan 0.000 0.459 51 I N 2.889 123.299 120.570 -0.266 0.000 2.436 51 I HA 0.116 4.227 4.170 -0.099 0.000 0.289 51 I C -0.278 175.815 176.117 -0.041 0.000 1.010 51 I CA -0.489 60.760 61.300 -0.084 0.000 1.098 51 I CB 1.771 39.793 38.000 0.037 0.000 1.266 51 I HN 0.451 nan 8.210 nan 0.000 0.434 52 D N 6.097 126.480 120.400 -0.028 0.000 2.371 52 D HA 0.124 4.705 4.640 -0.099 0.000 0.256 52 D C 1.021 177.338 176.300 0.028 0.000 1.193 52 D CA 0.214 54.210 54.000 -0.007 0.000 0.881 52 D CB 1.137 41.932 40.800 -0.009 0.000 1.143 52 D HN 0.462 nan 8.370 nan 0.000 0.473 53 L N 3.531 124.779 121.223 0.042 0.000 2.291 53 L HA -0.155 4.125 4.340 -0.099 0.000 0.214 53 L C 2.756 179.663 176.870 0.062 0.000 1.120 53 L CA 1.180 56.060 54.840 0.067 0.000 0.799 53 L CB -0.397 41.715 42.059 0.089 0.000 0.925 53 L HN 0.410 nan 8.230 nan 0.000 0.446 54 K N 0.286 120.712 120.400 0.043 0.000 2.076 54 K HA -0.100 4.160 4.320 -0.099 0.000 0.204 54 K C 2.097 178.711 176.600 0.023 0.000 1.051 54 K CA 1.781 58.088 56.287 0.034 0.000 0.949 54 K CB -1.211 31.305 32.500 0.027 0.000 0.726 54 K HN 0.525 nan 8.250 nan 0.000 0.443 55 T N -5.453 109.111 114.554 0.017 0.000 3.034 55 T HA 0.372 4.663 4.350 -0.099 0.000 0.248 55 T C 1.830 176.533 174.700 0.005 0.000 1.040 55 T CA 1.264 63.370 62.100 0.009 0.000 1.107 55 T CB 0.465 69.335 68.868 0.004 0.000 0.932 55 T HN 1.399 nan 8.240 nan 0.000 0.474 56 G N 1.260 110.067 108.800 0.012 0.000 2.157 56 G HA2 0.027 3.928 3.960 -0.099 0.000 0.239 56 G HA3 0.027 3.928 3.960 -0.099 0.000 0.239 56 G C 0.242 175.141 174.900 -0.000 0.000 0.982 56 G CA 0.399 45.505 45.100 0.010 0.000 0.650 56 G HN 1.027 nan 8.290 nan 0.000 0.527 57 K N 0.435 120.832 120.400 -0.005 0.000 2.382 57 K HA 0.644 4.905 4.320 -0.099 0.000 0.275 57 K C 0.455 177.042 176.600 -0.022 0.000 1.009 57 K CA 0.665 56.945 56.287 -0.013 0.000 0.970 57 K CB 0.226 32.718 32.500 -0.012 0.000 0.934 57 K HN 0.653 nan 8.250 nan 0.000 0.479 58 K N 1.138 121.522 120.400 -0.026 0.000 2.164 58 K HA 0.543 4.804 4.320 -0.099 0.000 0.258 58 K C -0.737 175.840 176.600 -0.039 0.000 0.951 58 K CA -0.732 55.532 56.287 -0.039 0.000 0.844 58 K CB 2.035 34.514 32.500 -0.035 0.000 1.099 58 K HN 0.579 nan 8.250 nan 0.000 0.435 59 T N 1.156 115.681 114.554 -0.050 0.000 2.840 59 T HA 0.189 4.480 4.350 -0.099 0.000 0.287 59 T C -0.410 174.271 174.700 -0.032 0.000 0.991 59 T CA -0.790 61.288 62.100 -0.036 0.000 0.964 59 T CB 1.158 70.006 68.868 -0.034 0.000 0.954 59 T HN 0.209 nan 8.240 nan 0.000 0.438 60 V N 5.610 125.509 119.914 -0.025 0.000 2.403 60 V HA 0.075 4.135 4.120 -0.099 0.000 0.265 60 V C 1.219 177.306 176.094 -0.012 0.000 1.034 60 V CA -0.169 62.115 62.300 -0.026 0.000 1.036 60 V CB -0.428 31.377 31.823 -0.030 0.000 1.032 60 V HN 0.806 nan 8.190 nan 0.000 0.478 61 I N 3.102 123.671 120.570 -0.001 0.000 2.206 61 I HA 0.014 4.124 4.170 -0.099 0.000 0.239 61 I C 1.003 177.114 176.117 -0.010 0.000 1.078 61 I CA 1.376 62.687 61.300 0.018 0.000 1.367 61 I CB -0.127 37.913 38.000 0.067 0.000 1.078 61 I HN 0.670 nan 8.210 nan 0.000 0.413 62 C N 1.322 120.596 119.300 -0.044 0.000 2.535 62 C HA 0.446 4.847 4.460 -0.099 0.000 0.319 62 C C 0.065 174.985 174.990 -0.117 0.000 1.171 62 C CA -0.829 58.145 59.018 -0.073 0.000 1.394 62 C CB 1.067 28.745 27.740 -0.103 0.000 1.990 62 C HN 0.365 nan 8.230 nan 0.000 0.466 63 K N 6.063 126.397 120.400 -0.110 0.000 2.499 63 K HA 0.387 4.648 4.320 -0.099 0.000 0.215 63 K C -2.314 174.172 176.600 -0.189 0.000 1.041 63 K CA -1.043 55.166 56.287 -0.130 0.000 1.031 63 K CB 0.797 33.253 32.500 -0.074 0.000 1.479 63 K HN 0.609 nan 8.250 nan 0.000 0.518 64 P HA 0.072 nan 4.420 nan 0.000 0.276 64 P C -1.261 175.828 177.300 -0.352 0.000 1.230 64 P CA -0.107 62.545 63.100 -0.747 0.000 0.776 64 P CB 1.074 32.029 31.700 -1.241 0.000 0.888 65 E N 1.245 121.401 120.200 -0.073 0.000 2.321 65 E HA 0.517 4.808 4.350 -0.099 0.000 0.278 65 E C -1.770 175.000 176.600 0.284 0.000 0.902 65 E CA -1.067 55.388 56.400 0.091 0.000 0.758 65 E CB 1.400 31.130 29.700 0.051 0.000 1.213 65 E HN 0.021 nan 8.360 nan 0.000 0.426 66 V N 3.669 123.725 119.914 0.237 0.000 2.378 66 V HA 0.362 4.423 4.120 -0.099 0.000 0.288 66 V C -0.211 176.015 176.094 0.220 0.000 1.016 66 V CA -1.052 61.379 62.300 0.219 0.000 0.840 66 V CB 0.997 32.931 31.823 0.185 0.000 0.994 66 V HN 0.878 nan 8.190 nan 0.000 0.431 67 N N 4.214 123.009 118.700 0.159 0.000 2.727 67 N HA -0.223 4.457 4.740 -0.099 0.000 0.249 67 N C 1.179 176.772 175.510 0.139 0.000 1.048 67 N CA 1.475 54.621 53.050 0.161 0.000 0.714 67 N CB -1.058 37.547 38.487 0.197 0.000 0.959 67 N HN 1.523 nan 8.380 nan 0.000 0.544 68 G N -2.056 106.769 108.800 0.043 0.000 2.176 68 G HA2 -0.359 3.542 3.960 -0.099 0.000 0.253 68 G HA3 -0.359 3.542 3.960 -0.099 0.000 0.253 68 G C -0.241 174.526 174.900 -0.222 0.000 0.979 68 G CA 0.374 45.402 45.100 -0.120 0.000 0.641 68 G HN 0.462 nan 8.290 nan 0.000 0.530 69 Y N 1.654 121.959 120.300 0.009 0.000 2.404 69 Y HA 0.538 5.029 4.550 -0.098 0.000 0.344 69 Y C 1.334 177.224 175.900 -0.016 0.000 0.970 69 Y CA -0.130 57.969 58.100 -0.002 0.000 1.180 69 Y CB 1.290 39.754 38.460 0.006 0.000 1.138 69 Y HN 0.298 nan 8.280 nan 0.000 0.510 70 G N 1.517 110.355 108.800 0.065 0.000 2.606 70 G HA2 0.432 4.333 3.960 -0.099 0.000 0.252 70 G HA3 0.432 4.333 3.960 -0.099 0.000 0.252 70 G C 0.195 175.083 174.900 -0.020 0.000 1.206 70 G CA -0.200 44.898 45.100 -0.004 0.000 0.861 70 G HN 0.809 nan 8.290 nan 0.000 0.561 71 G N -1.317 107.431 108.800 -0.086 0.000 2.461 71 G HA2 0.540 4.441 3.960 -0.099 0.000 0.329 71 G HA3 0.540 4.441 3.960 -0.099 0.000 0.329 71 G C -0.555 174.271 174.900 -0.123 0.000 1.170 71 G CA -0.810 44.223 45.100 -0.111 0.000 0.935 71 G HN 0.587 nan 8.290 nan 0.000 0.492 72 I N 2.397 122.894 120.570 -0.122 0.000 2.621 72 I HA 0.238 4.348 4.170 -0.099 0.000 0.276 72 I C -2.230 173.806 176.117 -0.136 0.000 1.118 72 I CA -1.874 59.348 61.300 -0.130 0.000 1.159 72 I CB 2.003 39.918 38.000 -0.141 0.000 1.357 72 I HN 0.198 nan 8.210 nan 0.000 0.513 73 P HA 0.197 nan 4.420 nan 0.000 0.276 73 P C 0.146 177.331 177.300 -0.191 0.000 1.230 73 P CA 0.067 63.063 63.100 -0.173 0.000 0.776 73 P CB 2.076 33.666 31.700 -0.184 0.000 0.888 74 I N 1.269 121.713 120.570 -0.209 0.000 3.739 74 I HA 0.270 4.381 4.170 -0.099 0.000 0.272 74 I C 1.256 177.195 176.117 -0.297 0.000 1.167 74 I CA 0.623 61.756 61.300 -0.278 0.000 1.386 74 I CB -0.722 37.055 38.000 -0.372 0.000 1.490 74 I HN 0.370 nan 8.210 nan 0.000 0.452 75 G N 1.036 109.666 108.800 -0.283 0.000 2.495 75 G HA2 0.545 4.445 3.960 -0.099 0.000 0.318 75 G HA3 0.545 4.445 3.960 -0.099 0.000 0.318 75 G C -1.344 173.516 174.900 -0.066 0.000 1.257 75 G CA -0.095 44.903 45.100 -0.171 0.000 0.962 75 G HN 0.216 nan 8.290 nan 0.000 0.483 76 C N 1.222 120.520 119.300 -0.003 0.000 2.563 76 C HA 0.797 5.198 4.460 -0.099 0.000 0.314 76 C C -0.659 174.393 174.990 0.105 0.000 1.199 76 C CA -0.943 58.083 59.018 0.014 0.000 1.564 76 C CB 1.724 29.428 27.740 -0.061 0.000 2.173 76 C HN 0.671 nan 8.230 nan 0.000 0.485 77 Q N 0.732 120.638 119.800 0.177 0.000 2.359 77 Q HA 0.381 4.662 4.340 -0.099 0.000 0.274 77 Q C -0.822 175.434 176.000 0.426 0.000 1.074 77 Q CA -0.256 55.741 55.803 0.325 0.000 0.810 77 Q CB 2.178 31.119 28.738 0.338 0.000 1.342 77 Q HN 0.901 nan 8.270 nan 0.000 0.427 78 C N 1.721 121.267 119.300 0.410 0.000 2.463 78 C HA 0.365 4.765 4.460 -0.099 0.000 0.380 78 C C 0.356 175.595 174.990 0.415 0.000 1.264 78 C CA -0.076 59.153 59.018 0.352 0.000 2.161 78 C CB 0.407 28.288 27.740 0.235 0.000 2.515 78 C HN 0.735 nan 8.230 nan 0.000 0.565 79 D N 1.408 122.042 120.400 0.389 0.000 2.354 79 D HA 0.260 4.840 4.640 -0.099 0.000 0.247 79 D C 1.108 177.424 176.300 0.025 0.000 1.138 79 D CA -0.267 53.882 54.000 0.249 0.000 0.958 79 D CB 0.866 41.945 40.800 0.465 0.000 1.144 79 D HN 0.743 nan 8.370 nan 0.000 0.458 80 R N 0.787 121.173 120.500 -0.190 0.000 2.225 80 R HA 0.128 4.408 4.340 -0.099 0.000 0.194 80 R C 0.556 176.779 176.300 -0.128 0.000 0.957 80 R CA 0.156 56.089 56.100 -0.278 0.000 1.042 80 R CB 0.041 29.937 30.300 -0.673 0.000 1.004 80 R HN 0.159 nan 8.270 nan 0.000 0.509 81 D N 1.456 121.822 120.400 -0.057 0.000 2.183 81 D HA 0.100 4.680 4.640 -0.099 0.000 0.203 81 D C 0.301 176.636 176.300 0.059 0.000 0.969 81 D CA 1.465 55.474 54.000 0.014 0.000 0.842 81 D CB 0.389 41.223 40.800 0.057 0.000 0.957 81 D HN 0.425 nan 8.370 nan 0.000 0.484 82 A N -0.184 122.682 122.820 0.077 0.000 2.587 82 A HA 0.468 4.728 4.320 -0.099 0.000 0.293 82 A C -0.845 176.783 177.584 0.074 0.000 1.087 82 A CA -0.732 51.349 52.037 0.073 0.000 0.692 82 A CB 0.981 20.027 19.000 0.076 0.000 1.291 82 A HN -0.093 nan 8.150 nan 0.000 0.407 83 N N 1.452 120.187 118.700 0.057 0.000 2.971 83 N HA 0.224 4.905 4.740 -0.099 0.000 0.294 83 N C -0.258 175.268 175.510 0.027 0.000 1.210 83 N CA 0.305 53.387 53.050 0.054 0.000 1.157 83 N CB -0.411 38.110 38.487 0.057 0.000 1.450 83 N HN 0.605 nan 8.380 nan 0.000 0.527 84 Q N 0.953 120.779 119.800 0.042 0.000 2.421 84 Q HA 0.449 4.729 4.340 -0.099 0.000 0.280 84 Q C -1.258 174.753 176.000 0.019 0.000 1.085 84 Q CA -1.000 54.794 55.803 -0.014 0.000 0.807 84 Q CB 1.431 30.148 28.738 -0.036 0.000 1.405 84 Q HN 0.141 nan 8.270 nan 0.000 0.419 85 L N 2.028 123.198 121.223 -0.089 0.000 2.295 85 L HA 0.480 4.761 4.340 -0.099 0.000 0.285 85 L C -0.896 175.945 176.870 -0.049 0.000 1.035 85 L CA -0.741 54.076 54.840 -0.038 0.000 0.806 85 L CB 0.670 42.607 42.059 -0.203 0.000 1.214 85 L HN 0.595 nan 8.230 nan 0.000 0.426 86 F N 2.926 122.907 119.950 0.050 0.000 2.421 86 F HA 0.333 4.803 4.527 -0.094 0.000 0.358 86 F C 0.164 175.926 175.800 -0.063 0.000 1.115 86 F CA -0.324 57.678 58.000 0.004 0.000 1.160 86 F CB 1.277 40.301 39.000 0.039 0.000 1.123 86 F HN 0.034 nan 8.300 nan 0.000 0.508 87 V N 3.906 123.818 119.914 -0.004 0.000 2.409 87 V HA 0.607 4.667 4.120 -0.099 0.000 0.291 87 V C -0.022 176.023 176.094 -0.082 0.000 1.020 87 V CA -1.154 61.108 62.300 -0.064 0.000 0.848 87 V CB 1.411 33.157 31.823 -0.127 0.000 0.990 87 V HN 0.824 nan 8.190 nan 0.000 0.430 88 A N 3.662 126.431 122.820 -0.084 0.000 2.347 88 A HA 0.510 4.770 4.320 -0.099 0.000 0.287 88 A C -0.169 177.343 177.584 -0.120 0.000 1.199 88 A CA -0.126 51.852 52.037 -0.098 0.000 0.851 88 A CB 0.117 19.065 19.000 -0.088 0.000 1.118 88 A HN 0.802 nan 8.150 nan 0.000 0.525 89 D N 3.077 123.414 120.400 -0.105 0.000 2.375 89 D HA 0.311 4.891 4.640 -0.099 0.000 0.247 89 D C 0.721 176.994 176.300 -0.044 0.000 1.061 89 D CA -0.525 53.416 54.000 -0.098 0.000 0.834 89 D CB 1.196 41.925 40.800 -0.119 0.000 1.247 89 D HN 0.382 nan 8.370 nan 0.000 0.489 90 M N 2.462 122.057 119.600 -0.009 0.000 2.476 90 M HA -0.020 4.400 4.480 -0.099 0.000 0.262 90 M C 1.352 177.750 176.300 0.163 0.000 1.079 90 M CA 0.842 56.210 55.300 0.113 0.000 1.104 90 M CB -0.161 32.559 32.600 0.199 0.000 1.409 90 M HN 0.276 nan 8.290 nan 0.000 0.467 91 R N -0.563 119.971 120.500 0.057 0.000 2.279 91 R HA 0.307 4.587 4.340 -0.099 0.000 0.195 91 R C 1.615 177.925 176.300 0.016 0.000 0.905 91 R CA 0.516 56.653 56.100 0.062 0.000 1.044 91 R CB 0.275 30.587 30.300 0.020 0.000 1.056 91 R HN 0.363 nan 8.270 nan 0.000 0.535 92 L N -1.044 120.169 121.223 -0.017 0.000 2.817 92 L HA 0.324 4.605 4.340 -0.099 0.000 0.248 92 L C 1.015 177.852 176.870 -0.054 0.000 1.133 92 L CA 0.294 55.118 54.840 -0.027 0.000 0.935 92 L CB 0.565 42.609 42.059 -0.024 0.000 1.266 92 L HN 0.269 nan 8.230 nan 0.000 0.535 93 G N 1.431 110.189 108.800 -0.071 0.000 2.520 93 G HA2 -0.296 3.604 3.960 -0.099 0.000 0.248 93 G HA3 -0.296 3.604 3.960 -0.099 0.000 0.248 93 G C -0.801 174.016 174.900 -0.138 0.000 1.161 93 G CA -0.076 44.950 45.100 -0.123 0.000 0.946 93 G HN -0.000 nan 8.290 nan 0.000 0.565 94 L N 0.429 121.543 121.223 -0.182 0.000 2.289 94 L HA 0.832 5.113 4.340 -0.099 0.000 0.285 94 L C -0.511 176.259 176.870 -0.167 0.000 1.049 94 L CA -0.649 54.081 54.840 -0.183 0.000 0.804 94 L CB 1.210 43.114 42.059 -0.259 0.000 1.195 94 L HN 0.638 nan 8.230 nan 0.000 0.428 95 L N 5.335 126.474 121.223 -0.141 0.000 2.354 95 L HA 0.595 4.875 4.340 -0.099 0.000 0.269 95 L C -0.701 176.027 176.870 -0.237 0.000 1.005 95 L CA -0.462 54.308 54.840 -0.116 0.000 0.819 95 L CB 2.234 44.247 42.059 -0.076 0.000 1.311 95 L HN 0.276 nan 8.230 nan 0.000 0.423 96 V N 3.572 123.325 119.914 -0.268 0.000 2.334 96 V HA 0.503 4.563 4.120 -0.099 0.000 0.281 96 V C -0.421 175.556 176.094 -0.194 0.000 1.016 96 V CA -0.672 61.366 62.300 -0.436 0.000 0.832 96 V CB 1.757 33.243 31.823 -0.562 0.000 0.999 96 V HN 0.436 nan 8.190 nan 0.000 0.439 97 V N 5.485 125.288 119.914 -0.185 0.000 2.417 97 V HA 0.460 4.521 4.120 -0.099 0.000 0.291 97 V C -0.084 175.944 176.094 -0.111 0.000 1.024 97 V CA -0.760 61.483 62.300 -0.094 0.000 0.861 97 V CB 1.729 33.477 31.823 -0.125 0.000 0.985 97 V HN 0.769 nan 8.190 nan 0.000 0.436 98 Q N 1.750 121.515 119.800 -0.059 0.000 2.221 98 Q HA 0.295 4.575 4.340 -0.099 0.000 0.242 98 Q C 1.372 177.344 176.000 -0.046 0.000 0.940 98 Q CA -0.016 55.756 55.803 -0.052 0.000 0.896 98 Q CB 1.211 29.933 28.738 -0.027 0.000 1.226 98 Q HN 0.937 nan 8.270 nan 0.000 0.463 99 T N -2.670 111.867 114.554 -0.028 0.000 3.051 99 T HA -0.128 4.162 4.350 -0.099 0.000 0.269 99 T C 0.692 175.410 174.700 0.030 0.000 1.127 99 T CA 1.237 63.346 62.100 0.014 0.000 1.107 99 T CB -0.098 68.805 68.868 0.059 0.000 0.898 99 T HN 0.582 nan 8.240 nan 0.000 0.517 100 D N 0.533 120.943 120.400 0.016 0.000 2.328 100 D HA 0.262 4.842 4.640 -0.099 0.000 0.221 100 D C 1.626 177.939 176.300 0.020 0.000 1.072 100 D CA 0.398 54.409 54.000 0.018 0.000 0.850 100 D CB -0.611 40.196 40.800 0.012 0.000 0.922 100 D HN 0.526 nan 8.370 nan 0.000 0.516 101 G N 0.222 109.035 108.800 0.022 0.000 2.195 101 G HA2 -0.271 3.630 3.960 -0.099 0.000 0.246 101 G HA3 -0.271 3.630 3.960 -0.099 0.000 0.246 101 G C 0.511 175.460 174.900 0.081 0.000 0.984 101 G CA 0.389 45.510 45.100 0.035 0.000 0.633 101 G HN 0.789 nan 8.290 nan 0.000 0.525 102 T N -0.258 114.332 114.554 0.060 0.000 2.907 102 T HA 0.648 4.939 4.350 -0.099 0.000 0.298 102 T C -0.109 174.658 174.700 0.112 0.000 1.017 102 T CA 0.221 62.358 62.100 0.061 0.000 1.118 102 T CB 1.501 70.361 68.868 -0.014 0.000 0.948 102 T HN 1.580 nan 8.240 nan 0.000 0.531 103 F N -0.792 119.110 119.950 -0.080 0.000 2.613 103 F HA 0.789 5.256 4.527 -0.100 0.000 0.314 103 F C -0.852 174.886 175.800 -0.102 0.000 1.075 103 F CA -1.416 56.520 58.000 -0.106 0.000 0.945 103 F CB 1.847 40.781 39.000 -0.110 0.000 1.310 103 F HN 0.728 nan 8.300 nan 0.000 0.467 104 E N 1.795 121.902 120.200 -0.156 0.000 2.199 104 E HA 0.173 4.464 4.350 -0.099 0.000 0.265 104 E C -1.457 175.094 176.600 -0.082 0.000 0.882 104 E CA -0.644 55.609 56.400 -0.244 0.000 0.759 104 E CB 1.698 31.293 29.700 -0.175 0.000 1.148 104 E HN 0.867 nan 8.360 nan 0.000 0.412 105 E N 5.697 125.841 120.200 -0.095 0.000 2.217 105 E HA 0.036 4.326 4.350 -0.099 0.000 0.279 105 E C 1.006 177.552 176.600 -0.091 0.000 1.068 105 E CA -0.406 55.985 56.400 -0.014 0.000 0.882 105 E CB 0.528 30.241 29.700 0.022 0.000 1.039 105 E HN 0.561 nan 8.360 nan 0.000 0.418 106 I N 3.101 123.586 120.570 -0.141 0.000 2.233 106 I HA -0.066 4.044 4.170 -0.099 0.000 0.243 106 I C 0.947 176.982 176.117 -0.137 0.000 1.093 106 I CA 1.072 62.254 61.300 -0.197 0.000 1.380 106 I CB -0.877 36.873 38.000 -0.416 0.000 1.067 106 I HN 0.442 nan 8.210 nan 0.000 0.413 107 A N -0.398 122.336 122.820 -0.143 0.000 2.408 107 A HA 0.620 4.880 4.320 -0.099 0.000 0.295 107 A C 0.596 178.123 177.584 -0.095 0.000 1.040 107 A CA -0.062 51.913 52.037 -0.104 0.000 0.707 107 A CB 1.245 20.174 19.000 -0.117 0.000 1.235 107 A HN 0.134 nan 8.150 nan 0.000 0.418 108 K N 1.532 121.895 120.400 -0.062 0.000 2.284 108 K HA 0.306 4.567 4.320 -0.099 0.000 0.198 108 K C 0.628 177.202 176.600 -0.045 0.000 1.048 108 K CA 1.377 57.631 56.287 -0.054 0.000 0.987 108 K CB 0.060 32.536 32.500 -0.041 0.000 0.800 108 K HN 0.710 nan 8.250 nan 0.000 0.486 109 K N 0.948 121.329 120.400 -0.032 0.000 2.482 109 K HA 0.309 4.570 4.320 -0.099 0.000 0.257 109 K C -1.373 175.231 176.600 0.006 0.000 0.969 109 K CA -0.576 55.706 56.287 -0.008 0.000 0.842 109 K CB 1.900 34.401 32.500 0.002 0.000 1.359 109 K HN 0.411 nan 8.250 nan 0.000 0.441 110 D N -0.545 119.883 120.400 0.047 0.000 2.478 110 D HA 0.003 4.583 4.640 -0.099 0.000 0.274 110 D C 0.936 177.276 176.300 0.067 0.000 1.234 110 D CA -0.364 53.689 54.000 0.088 0.000 1.069 110 D CB 0.238 41.161 40.800 0.205 0.000 1.113 110 D HN 0.393 nan 8.370 nan 0.000 0.571 111 S N -1.436 114.309 115.700 0.075 0.000 2.447 111 S HA -0.129 4.282 4.470 -0.099 0.000 0.233 111 S C 1.094 175.714 174.600 0.034 0.000 1.006 111 S CA 0.531 58.758 58.200 0.047 0.000 0.957 111 S CB -0.370 62.853 63.200 0.038 0.000 0.773 111 S HN 0.478 nan 8.310 nan 0.000 0.507 112 E N 0.710 120.934 120.200 0.039 0.000 2.474 112 E HA 0.248 4.539 4.350 -0.099 0.000 0.195 112 E C 1.364 177.978 176.600 0.024 0.000 1.039 112 E CA 0.529 56.945 56.400 0.027 0.000 0.881 112 E CB 0.216 29.930 29.700 0.023 0.000 0.970 112 E HN 0.696 nan 8.360 nan 0.000 0.486 113 G N 2.111 110.929 108.800 0.029 0.000 2.175 113 G HA2 -0.305 3.596 3.960 -0.099 0.000 0.244 113 G HA3 -0.305 3.596 3.960 -0.099 0.000 0.244 113 G C 0.334 175.248 174.900 0.023 0.000 0.982 113 G CA -0.008 45.104 45.100 0.021 0.000 0.641 113 G HN 0.221 nan 8.290 nan 0.000 0.527 114 R N 0.574 121.096 120.500 0.036 0.000 2.594 114 R HA 0.446 4.726 4.340 -0.099 0.000 0.272 114 R C 0.702 177.029 176.300 0.044 0.000 1.074 114 R CA -0.469 55.655 56.100 0.040 0.000 1.105 114 R CB 0.587 30.921 30.300 0.056 0.000 1.008 114 R HN 0.242 nan 8.270 nan 0.000 0.472 115 R N 1.678 122.196 120.500 0.029 0.000 2.537 115 R HA -0.016 4.264 4.340 -0.099 0.000 0.280 115 R C 0.343 176.666 176.300 0.039 0.000 1.058 115 R CA -0.269 55.841 56.100 0.016 0.000 1.057 115 R CB 0.369 30.667 30.300 -0.004 0.000 0.973 115 R HN 0.336 nan 8.270 nan 0.000 0.438 116 M N 2.461 122.061 119.600 0.000 0.000 2.249 116 M HA -0.030 4.391 4.480 -0.099 0.000 0.340 116 M C -0.199 176.099 176.300 -0.004 0.000 1.166 116 M CA 1.042 56.317 55.300 -0.042 0.000 1.115 116 M CB 0.594 33.114 32.600 -0.134 0.000 1.606 116 M HN 0.386 nan 8.290 nan 0.000 0.448 117 Q N 2.151 121.975 119.800 0.041 0.000 2.214 117 Q HA 0.562 4.843 4.340 -0.099 0.000 0.251 117 Q C 0.040 176.057 176.000 0.029 0.000 0.936 117 Q CA -0.548 55.318 55.803 0.105 0.000 0.894 117 Q CB 1.211 30.114 28.738 0.275 0.000 1.252 117 Q HN 0.965 nan 8.270 nan 0.000 0.448 118 G N 0.751 109.591 108.800 0.066 0.000 2.365 118 G HA2 0.225 4.126 3.960 -0.099 0.000 0.249 118 G HA3 0.225 4.126 3.960 -0.099 0.000 0.249 118 G C -0.414 174.524 174.900 0.063 0.000 1.288 118 G CA -0.294 44.844 45.100 0.064 0.000 0.887 118 G HN 0.581 nan 8.290 nan 0.000 0.524 119 C N 1.315 120.622 119.300 0.011 0.000 2.399 119 C HA 0.788 5.189 4.460 -0.099 0.000 0.348 119 C C 1.410 176.390 174.990 -0.017 0.000 1.183 119 C CA 0.373 59.396 59.018 0.009 0.000 2.023 119 C CB 1.533 29.247 27.740 -0.043 0.000 2.361 119 C HN 0.945 nan 8.230 nan 0.000 0.521 120 A N 0.148 122.956 122.820 -0.019 0.000 1.917 120 A HA 0.492 4.752 4.320 -0.099 0.000 0.200 120 A C -0.354 176.992 177.584 -0.397 0.000 1.671 120 A CA 0.426 52.352 52.037 -0.185 0.000 1.034 120 A CB 0.082 19.037 19.000 -0.076 0.000 1.057 120 A HN 0.793 nan 8.150 nan 0.000 0.507 121 Y N -0.428 119.878 120.300 0.009 0.000 2.462 121 Y HA 0.529 5.021 4.550 -0.097 0.000 0.346 121 Y C 0.083 175.985 175.900 0.003 0.000 0.976 121 Y CA -1.240 56.868 58.100 0.013 0.000 1.044 121 Y CB 1.817 40.288 38.460 0.017 0.000 1.230 121 Y HN 0.519 nan 8.280 nan 0.000 0.455 122 C N 0.354 119.741 119.300 0.144 0.000 2.898 122 C HA 1.038 5.439 4.460 -0.099 0.000 0.304 122 C C -0.662 174.356 174.990 0.046 0.000 1.237 122 C CA -1.029 58.014 59.018 0.043 0.000 1.529 122 C CB 0.984 28.686 27.740 -0.064 0.000 2.021 122 C HN 1.152 nan 8.230 nan 0.000 0.474 123 A N 1.464 124.282 122.820 -0.004 0.000 2.437 123 A HA 0.745 5.005 4.320 -0.099 0.000 0.293 123 A C -1.258 176.336 177.584 0.016 0.000 1.038 123 A CA -0.219 51.854 52.037 0.059 0.000 0.708 123 A CB 0.568 19.641 19.000 0.121 0.000 1.251 123 A HN 0.766 nan 8.150 nan 0.000 0.409 124 F N 2.021 122.012 119.950 0.070 0.000 2.412 124 F HA 0.386 4.852 4.527 -0.101 0.000 0.348 124 F C 0.939 176.753 175.800 0.023 0.000 1.102 124 F CA 0.070 58.020 58.000 -0.085 0.000 1.196 124 F CB 1.221 40.048 39.000 -0.288 0.000 1.144 124 F HN 0.743 nan 8.300 nan 0.000 0.541 125 D N 0.984 121.550 120.400 0.277 0.000 2.388 125 D HA 0.085 4.665 4.640 -0.099 0.000 0.254 125 D C 0.326 176.751 176.300 0.208 0.000 1.111 125 D CA -0.338 53.848 54.000 0.310 0.000 0.993 125 D CB 0.292 41.328 40.800 0.393 0.000 1.118 125 D HN 0.382 nan 8.370 nan 0.000 0.502 126 Y N -0.645 119.841 120.300 0.311 0.000 2.574 126 Y HA 0.016 4.511 4.550 -0.093 0.000 0.294 126 Y C 1.774 177.780 175.900 0.177 0.000 1.142 126 Y CA 0.591 58.782 58.100 0.151 0.000 1.314 126 Y CB -0.496 37.903 38.460 -0.103 0.000 0.991 126 Y HN 0.533 nan 8.280 nan 0.000 0.555 127 E N -1.344 119.018 120.200 0.269 0.000 2.299 127 E HA 0.097 4.388 4.350 -0.099 0.000 0.193 127 E C 1.728 178.373 176.600 0.075 0.000 0.998 127 E CA 0.678 57.175 56.400 0.161 0.000 0.851 127 E CB -0.014 29.765 29.700 0.131 0.000 0.795 127 E HN 0.493 nan 8.360 nan 0.000 0.492 128 G N 1.156 109.904 108.800 -0.086 0.000 2.192 128 G HA2 -0.172 3.729 3.960 -0.099 0.000 0.193 128 G HA3 -0.172 3.729 3.960 -0.099 0.000 0.193 128 G C -0.108 174.693 174.900 -0.164 0.000 0.999 128 G CA -0.512 44.397 45.100 -0.319 0.000 0.659 128 G HN 0.076 nan 8.290 nan 0.000 0.503 129 N N 0.432 119.051 118.700 -0.135 0.000 2.520 129 N HA 0.420 5.101 4.740 -0.099 0.000 0.273 129 N C -0.545 174.749 175.510 -0.361 0.000 1.155 129 N CA -0.025 52.843 53.050 -0.305 0.000 0.967 129 N CB 2.047 40.262 38.487 -0.454 0.000 1.092 129 N HN 0.273 nan 8.380 nan 0.000 0.457 130 L N 3.354 124.267 121.223 -0.517 0.000 2.262 130 L HA 0.409 4.689 4.340 -0.099 0.000 0.288 130 L C -1.304 175.275 176.870 -0.484 0.000 1.035 130 L CA -0.627 53.830 54.840 -0.639 0.000 0.820 130 L CB 0.281 41.836 42.059 -0.839 0.000 1.204 130 L HN 0.429 nan 8.230 nan 0.000 0.424 131 W N 6.670 127.849 121.300 -0.202 0.000 2.338 131 W HA 0.626 5.267 4.660 -0.032 0.000 0.307 131 W C -0.468 175.990 176.519 -0.101 0.000 1.167 131 W CA -0.273 56.997 57.345 -0.125 0.000 1.208 131 W CB 0.665 30.048 29.460 -0.129 0.000 1.228 131 W HN 0.278 nan 8.180 nan 0.000 0.499 132 I N 2.984 123.644 120.570 0.150 0.000 2.545 132 I HA 0.381 4.492 4.170 -0.099 0.000 0.292 132 I C 0.197 176.389 176.117 0.126 0.000 1.040 132 I CA -1.079 60.285 61.300 0.108 0.000 1.068 132 I CB 2.072 40.112 38.000 0.067 0.000 1.251 132 I HN 0.320 nan 8.210 nan 0.000 0.424 133 T N 1.933 116.545 114.554 0.098 0.000 2.875 133 T HA 0.801 5.091 4.350 -0.099 0.000 0.284 133 T C -0.204 174.561 174.700 0.110 0.000 0.995 133 T CA -0.759 61.370 62.100 0.049 0.000 1.060 133 T CB 1.782 70.659 68.868 0.016 0.000 0.967 133 T HN 0.743 nan 8.240 nan 0.000 0.476 134 A N 4.219 127.098 122.820 0.100 0.000 2.763 134 A HA 0.605 4.866 4.320 -0.099 0.000 0.325 134 A C -1.967 175.663 177.584 0.078 0.000 1.209 134 A CA -1.529 50.595 52.037 0.145 0.000 0.764 134 A CB 0.984 20.183 19.000 0.331 0.000 1.120 134 A HN 0.657 nan 8.150 nan 0.000 0.463 135 P HA 0.065 nan 4.420 nan 0.000 0.231 135 P C 0.811 178.078 177.300 -0.056 0.000 1.168 135 P CA 1.038 64.121 63.100 -0.028 0.000 0.779 135 P CB 0.258 31.965 31.700 0.010 0.000 0.844 136 A N 0.367 123.213 122.820 0.044 0.000 2.272 136 A HA 0.552 4.813 4.320 -0.099 0.000 0.275 136 A C 1.161 178.877 177.584 0.220 0.000 1.096 136 A CA 0.031 52.096 52.037 0.047 0.000 0.822 136 A CB -0.388 18.658 19.000 0.077 0.000 1.088 136 A HN 0.192 nan 8.150 nan 0.000 0.495 137 G N -0.730 108.203 108.800 0.222 0.000 2.580 137 G HA2 0.399 4.299 3.960 -0.099 0.000 0.225 137 G HA3 0.399 4.299 3.960 -0.099 0.000 0.225 137 G C -0.053 174.886 174.900 0.064 0.000 1.521 137 G CA -0.452 44.733 45.100 0.142 0.000 1.068 137 G HN 0.825 nan 8.290 nan 0.000 0.564 138 E N -0.630 119.566 120.200 -0.006 0.000 2.415 138 E HA 0.255 4.545 4.350 -0.099 0.000 0.262 138 E C 0.764 177.368 176.600 0.006 0.000 1.038 138 E CA -0.328 56.071 56.400 -0.002 0.000 0.921 138 E CB 1.141 30.820 29.700 -0.035 0.000 0.950 138 E HN 0.388 nan 8.360 nan 0.000 0.438 139 V N 0.067 119.977 119.914 -0.006 0.000 3.376 139 V HA 0.317 4.378 4.120 -0.099 0.000 0.303 139 V C 0.493 176.548 176.094 -0.065 0.000 1.100 139 V CA -0.662 61.629 62.300 -0.016 0.000 1.126 139 V CB 0.488 32.287 31.823 -0.040 0.000 1.085 139 V HN 0.759 nan 8.190 nan 0.000 0.480 140 A N 2.981 125.743 122.820 -0.096 0.000 2.586 140 A HA 0.357 4.617 4.320 -0.099 0.000 0.231 140 A C -0.799 176.576 177.584 -0.348 0.000 1.055 140 A CA -0.013 51.856 52.037 -0.279 0.000 0.756 140 A CB -0.674 18.141 19.000 -0.308 0.000 0.988 140 A HN 0.969 nan 8.150 nan 0.000 0.509 141 P HA 0.237 nan 4.420 nan 0.000 0.257 141 P C 0.291 177.410 177.300 -0.302 0.000 1.325 141 P CA 0.570 63.203 63.100 -0.778 0.000 0.850 141 P CB -0.256 31.046 31.700 -0.663 0.000 1.324 142 A N 0.582 123.299 122.820 -0.173 0.000 2.425 142 A HA 0.133 4.393 4.320 -0.099 0.000 0.242 142 A C 0.144 177.722 177.584 -0.011 0.000 1.077 142 A CA -0.119 51.874 52.037 -0.073 0.000 0.781 142 A CB -0.358 18.604 19.000 -0.063 0.000 1.020 142 A HN 0.071 nan 8.150 nan 0.000 0.494 143 D N 0.138 120.547 120.400 0.014 0.000 2.425 143 D HA 0.170 4.750 4.640 -0.099 0.000 0.247 143 D C -0.282 176.074 176.300 0.094 0.000 1.147 143 D CA 0.263 54.303 54.000 0.066 0.000 0.879 143 D CB 0.078 40.902 40.800 0.040 0.000 1.179 143 D HN 0.313 nan 8.370 nan 0.000 0.456 144 F N 3.766 123.728 119.950 0.019 0.000 2.541 144 F HA 0.222 4.690 4.527 -0.099 0.000 0.378 144 F C 0.255 176.086 175.800 0.051 0.000 1.068 144 F CA 0.123 58.143 58.000 0.034 0.000 1.199 144 F CB 0.205 39.228 39.000 0.040 0.000 1.091 144 F HN 0.276 nan 8.300 nan 0.000 0.555 145 T N 5.399 119.588 114.554 -0.608 0.000 2.906 145 T HA 0.628 4.918 4.350 -0.099 0.000 0.295 145 T C -0.945 173.449 174.700 -0.511 0.000 1.061 145 T CA -0.866 60.975 62.100 -0.432 0.000 1.000 145 T CB 1.921 70.704 68.868 -0.142 0.000 1.103 145 T HN 0.706 nan 8.240 nan 0.000 0.486 146 I N 1.507 121.937 120.570 -0.235 0.000 2.608 146 I HA 0.477 4.588 4.170 -0.099 0.000 0.295 146 I C 0.443 176.459 176.117 -0.167 0.000 1.049 146 I CA -0.854 60.339 61.300 -0.179 0.000 1.063 146 I CB 2.290 40.187 38.000 -0.172 0.000 1.248 146 I HN 0.914 nan 8.210 nan 0.000 0.424 147 S N 6.548 121.901 115.700 -0.578 0.000 3.122 147 S HA 0.192 4.603 4.470 -0.099 0.000 0.249 147 S C 0.977 175.359 174.600 -0.363 0.000 1.334 147 S CA -0.425 57.213 58.200 -0.936 0.000 1.251 147 S CB -0.523 61.850 63.200 -1.380 0.000 1.034 147 S HN 0.725 nan 8.310 nan 0.000 0.478 148 L N -0.173 120.944 121.223 -0.178 0.000 2.217 148 L HA -0.029 4.252 4.340 -0.099 0.000 0.211 148 L C 2.570 179.410 176.870 -0.051 0.000 1.107 148 L CA 0.847 55.638 54.840 -0.081 0.000 0.783 148 L CB -0.185 41.853 42.059 -0.035 0.000 0.919 148 L HN 0.406 nan 8.230 nan 0.000 0.442 149 Q N -0.267 119.510 119.800 -0.038 0.000 2.462 149 Q HA 0.121 4.402 4.340 -0.099 0.000 0.224 149 Q C 0.356 176.357 176.000 0.002 0.000 0.911 149 Q CA 0.440 56.242 55.803 -0.001 0.000 0.925 149 Q CB 0.441 29.196 28.738 0.029 0.000 1.063 149 Q HN 0.567 nan 8.270 nan 0.000 0.572 150 E N 0.598 120.810 120.200 0.020 0.000 2.207 150 E HA 0.440 4.731 4.350 -0.099 0.000 0.270 150 E C -0.895 175.687 176.600 -0.031 0.000 0.927 150 E CA -0.710 55.725 56.400 0.057 0.000 0.799 150 E CB 1.449 31.252 29.700 0.171 0.000 1.172 150 E HN -0.225 nan 8.360 nan 0.000 0.404 151 K N 2.325 122.722 120.400 -0.006 0.000 2.127 151 K HA 0.146 4.406 4.320 -0.099 0.000 0.261 151 K C -0.625 175.998 176.600 0.039 0.000 1.129 151 K CA -0.151 56.098 56.287 -0.063 0.000 0.993 151 K CB -0.371 32.085 32.500 -0.073 0.000 1.410 151 K HN 0.546 nan 8.250 nan 0.000 0.380 152 F N -1.651 118.299 119.950 0.000 0.000 2.781 152 F HA 0.338 4.806 4.527 -0.098 0.000 0.322 152 F C 0.631 176.443 175.800 0.019 0.000 1.108 152 F CA -1.149 56.851 58.000 0.000 0.000 1.179 152 F CB -0.023 38.967 39.000 -0.015 0.000 1.072 152 F HN 0.145 nan 8.300 nan 0.000 0.545 153 G N 1.107 109.810 108.800 -0.161 0.000 2.442 153 G HA2 0.449 4.349 3.960 -0.099 0.000 0.249 153 G HA3 0.449 4.349 3.960 -0.099 0.000 0.249 153 G C -0.580 174.345 174.900 0.041 0.000 1.263 153 G CA -0.077 44.988 45.100 -0.060 0.000 0.846 153 G HN 0.302 nan 8.290 nan 0.000 0.555 154 S N 0.096 115.787 115.700 -0.015 0.000 2.634 154 S HA 0.667 5.078 4.470 -0.099 0.000 0.296 154 S C -0.560 173.887 174.600 -0.256 0.000 1.104 154 S CA -0.642 57.475 58.200 -0.138 0.000 0.920 154 S CB 1.546 64.603 63.200 -0.239 0.000 1.111 154 S HN 0.444 nan 8.310 nan 0.000 0.493 155 I N 1.868 122.220 120.570 -0.364 0.000 2.433 155 I HA 0.463 4.573 4.170 -0.099 0.000 0.292 155 I C -1.181 174.724 176.117 -0.354 0.000 1.001 155 I CA -0.551 60.571 61.300 -0.297 0.000 1.119 155 I CB 0.769 38.581 38.000 -0.313 0.000 1.289 155 I HN 0.627 nan 8.210 nan 0.000 0.438 156 Y N 3.533 123.813 120.300 -0.033 0.000 2.549 156 Y HA 0.529 5.021 4.550 -0.096 0.000 0.339 156 Y C 0.043 175.911 175.900 -0.053 0.000 1.053 156 Y CA -0.549 57.533 58.100 -0.031 0.000 1.105 156 Y CB 2.198 40.640 38.460 -0.029 0.000 1.258 156 Y HN 0.581 nan 8.280 nan 0.000 0.478 157 C N 3.719 123.032 119.300 0.021 0.000 2.383 157 C HA 0.486 4.887 4.460 -0.099 0.000 0.330 157 C C -1.087 173.796 174.990 -0.178 0.000 1.168 157 C CA -0.971 57.851 59.018 -0.326 0.000 1.374 157 C CB -1.387 25.886 27.740 -0.779 0.000 2.014 157 C HN 0.692 nan 8.230 nan 0.000 0.439 158 F N 6.971 126.726 119.950 -0.324 0.000 2.405 158 F HA 0.427 4.894 4.527 -0.101 0.000 0.358 158 F C 1.040 176.674 175.800 -0.277 0.000 1.151 158 F CA -0.107 57.755 58.000 -0.229 0.000 1.161 158 F CB 0.684 39.588 39.000 -0.161 0.000 1.245 158 F HN 0.744 nan 8.300 nan 0.000 0.545 159 T N 0.713 114.897 114.554 -0.616 0.000 2.788 159 T HA 0.147 4.437 4.350 -0.099 0.000 0.287 159 T C 1.533 175.872 174.700 -0.603 0.000 1.007 159 T CA 0.057 61.838 62.100 -0.531 0.000 1.005 159 T CB 0.970 69.627 68.868 -0.352 0.000 1.012 159 T HN 0.640 nan 8.240 nan 0.000 0.530 160 T N -1.368 112.973 114.554 -0.355 0.000 2.881 160 T HA -0.133 4.158 4.350 -0.099 0.000 0.270 160 T C 1.198 175.763 174.700 -0.224 0.000 1.068 160 T CA 1.227 63.179 62.100 -0.247 0.000 1.131 160 T CB -0.585 68.204 68.868 -0.132 0.000 0.871 160 T HN 0.835 nan 8.240 nan 0.000 0.479 161 D N 1.197 121.462 120.400 -0.225 0.000 2.336 161 D HA 0.213 4.794 4.640 -0.099 0.000 0.228 161 D C 1.381 177.572 176.300 -0.181 0.000 1.120 161 D CA 0.308 54.215 54.000 -0.155 0.000 0.839 161 D CB -0.765 39.974 40.800 -0.102 0.000 0.932 161 D HN 0.613 nan 8.370 nan 0.000 0.509 162 G N 0.651 109.229 108.800 -0.370 0.000 2.160 162 G HA2 -0.287 3.613 3.960 -0.099 0.000 0.244 162 G HA3 -0.287 3.613 3.960 -0.099 0.000 0.244 162 G C -0.180 174.647 174.900 -0.121 0.000 1.022 162 G CA -0.187 44.721 45.100 -0.321 0.000 0.741 162 G HN 0.468 nan 8.290 nan 0.000 0.508 163 Q N -0.823 118.840 119.800 -0.227 0.000 2.314 163 Q HA 0.587 4.867 4.340 -0.099 0.000 0.259 163 Q C 0.130 176.160 176.000 0.050 0.000 0.951 163 Q CA -0.796 54.979 55.803 -0.046 0.000 0.909 163 Q CB 1.324 30.019 28.738 -0.072 0.000 1.236 163 Q HN 0.278 nan 8.270 nan 0.000 0.444 164 M N 4.898 124.611 119.600 0.188 0.000 2.151 164 M HA 0.329 4.750 4.480 -0.099 0.000 0.349 164 M C -1.556 174.838 176.300 0.156 0.000 1.284 164 M CA 0.182 55.609 55.300 0.212 0.000 1.173 164 M CB -0.073 32.611 32.600 0.139 0.000 1.469 164 M HN 0.468 nan 8.290 nan 0.000 0.439 165 I N 3.742 124.394 120.570 0.136 0.000 2.389 165 I HA 0.298 4.409 4.170 -0.099 0.000 0.288 165 I C -0.105 176.083 176.117 0.118 0.000 0.999 165 I CA -0.715 60.642 61.300 0.095 0.000 1.129 165 I CB 1.733 39.731 38.000 -0.003 0.000 1.288 165 I HN 0.561 nan 8.210 nan 0.000 0.444 166 Q N 5.018 124.854 119.800 0.060 0.000 2.286 166 Q HA 0.140 4.421 4.340 -0.099 0.000 0.267 166 Q C 0.606 176.508 176.000 -0.163 0.000 1.028 166 Q CA -0.251 55.405 55.803 -0.244 0.000 0.901 166 Q CB 1.232 29.778 28.738 -0.321 0.000 1.183 166 Q HN 0.761 nan 8.270 nan 0.000 0.392 167 V N 0.247 120.053 119.914 -0.180 0.000 3.263 167 V HA 0.324 4.385 4.120 -0.099 0.000 0.248 167 V C 0.254 176.264 176.094 -0.140 0.000 1.145 167 V CA 0.513 62.745 62.300 -0.113 0.000 1.107 167 V CB 0.535 32.336 31.823 -0.037 0.000 0.797 167 V HN 0.670 nan 8.190 nan 0.000 0.467 168 D N -1.887 118.412 120.400 -0.169 0.000 2.599 168 D HA 0.634 5.215 4.640 -0.099 0.000 0.252 168 D C -0.735 175.532 176.300 -0.055 0.000 1.232 168 D CA 0.289 54.250 54.000 -0.065 0.000 0.819 168 D CB 2.513 43.339 40.800 0.043 0.000 1.401 168 D HN 0.167 nan 8.370 nan 0.000 0.429 169 T N -0.630 113.952 114.554 0.046 0.000 2.618 169 T HA 0.629 4.919 4.350 -0.099 0.000 0.286 169 T C -1.040 173.730 174.700 0.118 0.000 1.027 169 T CA 0.611 62.752 62.100 0.068 0.000 1.063 169 T CB 0.483 69.352 68.868 0.001 0.000 1.440 169 T HN 1.202 nan 8.240 nan 0.000 0.505 170 A N 0.334 123.193 122.820 0.064 0.000 2.800 170 A HA -0.080 4.181 4.320 -0.099 0.000 0.292 170 A C -0.255 177.243 177.584 -0.143 0.000 1.474 170 A CA 0.771 52.789 52.037 -0.031 0.000 0.744 170 A CB -2.692 16.253 19.000 -0.092 0.000 1.044 170 A HN 0.567 nan 8.150 nan 0.000 0.489 171 F N -0.776 119.074 119.950 -0.167 0.000 2.422 171 F HA 0.506 4.964 4.527 -0.116 0.000 0.333 171 F C 0.913 176.597 175.800 -0.193 0.000 1.095 171 F CA -0.156 57.727 58.000 -0.196 0.000 1.038 171 F CB 1.507 40.404 39.000 -0.172 0.000 1.156 171 F HN 0.389 nan 8.300 nan 0.000 0.483 172 Q N 3.067 122.856 119.800 -0.019 0.000 2.503 172 Q HA 0.486 4.766 4.340 -0.099 0.000 0.227 172 Q C -0.268 175.726 176.000 -0.010 0.000 1.109 172 Q CA -0.341 55.426 55.803 -0.060 0.000 0.922 172 Q CB 0.569 29.277 28.738 -0.051 0.000 1.249 172 Q HN 0.885 nan 8.270 nan 0.000 0.530 173 A N 4.473 127.245 122.820 -0.079 0.000 2.183 173 A HA -0.106 4.155 4.320 -0.099 0.000 0.278 173 A C -2.401 175.208 177.584 0.043 0.000 1.404 173 A CA -0.125 51.886 52.037 -0.042 0.000 0.737 173 A CB -1.278 17.698 19.000 -0.039 0.000 1.172 173 A HN 0.619 nan 8.150 nan 0.000 0.338 174 P HA 0.431 nan 4.420 nan 0.000 0.268 174 P C 0.624 177.934 177.300 0.017 0.000 1.204 174 P CA 0.834 63.933 63.100 -0.002 0.000 0.768 174 P CB 1.495 33.053 31.700 -0.237 0.000 0.842 175 A N 3.949 126.744 122.820 -0.043 0.000 3.251 175 A HA 0.710 4.971 4.320 -0.099 0.000 0.194 175 A C 0.848 178.103 177.584 -0.548 0.000 1.365 175 A CA 0.184 52.112 52.037 -0.182 0.000 1.543 175 A CB -0.533 18.339 19.000 -0.213 0.000 1.626 175 A HN 0.526 nan 8.150 nan 0.000 0.563 176 G N -0.455 107.815 108.800 -0.884 0.000 2.474 176 G HA2 0.409 4.310 3.960 -0.099 0.000 0.233 176 G HA3 0.409 4.310 3.960 -0.099 0.000 0.233 176 G C -0.499 174.227 174.900 -0.289 0.000 1.278 176 G CA 0.430 45.102 45.100 -0.714 0.000 0.861 176 G HN 0.829 nan 8.290 nan 0.000 0.567 177 I N 0.827 121.308 120.570 -0.148 0.000 2.722 177 I HA 0.709 4.820 4.170 -0.099 0.000 0.295 177 I C -0.350 175.730 176.117 -0.062 0.000 1.161 177 I CA -0.768 60.477 61.300 -0.091 0.000 1.032 177 I CB 2.016 40.005 38.000 -0.017 0.000 1.244 177 I HN 0.796 nan 8.210 nan 0.000 0.421 178 A N 5.806 128.563 122.820 -0.105 0.000 2.594 178 A HA 0.760 5.021 4.320 -0.099 0.000 0.295 178 A C -1.944 175.636 177.584 -0.007 0.000 1.071 178 A CA -0.523 51.501 52.037 -0.022 0.000 0.685 178 A CB 1.886 20.801 19.000 -0.140 0.000 1.285 178 A HN 0.385 nan 8.150 nan 0.000 0.405 179 V N 1.627 121.572 119.914 0.050 0.000 2.384 179 V HA 0.500 4.561 4.120 -0.099 0.000 0.287 179 V C 0.401 176.274 176.094 -0.369 0.000 1.020 179 V CA -0.508 61.647 62.300 -0.242 0.000 0.850 179 V CB 1.299 32.885 31.823 -0.395 0.000 0.987 179 V HN 0.892 nan 8.190 nan 0.000 0.436 180 R N 3.454 123.684 120.500 -0.450 0.000 2.216 180 R HA 0.367 4.648 4.340 -0.099 0.000 0.332 180 R C -0.616 175.412 176.300 -0.452 0.000 1.056 180 R CA -0.243 55.484 56.100 -0.621 0.000 0.901 180 R CB 0.231 30.324 30.300 -0.346 0.000 1.039 180 R HN 0.807 nan 8.270 nan 0.000 0.456 181 H N 3.507 122.437 119.070 -0.233 0.000 2.463 181 H HA 0.237 4.743 4.556 -0.083 0.000 0.332 181 H C 0.262 175.583 175.328 -0.012 0.000 1.127 181 H CA -0.519 55.494 56.048 -0.058 0.000 1.238 181 H CB 1.494 31.244 29.762 -0.019 0.000 1.478 181 H HN 0.393 nan 8.280 nan 0.000 0.499 182 M N 1.380 121.065 119.600 0.142 0.000 2.157 182 M HA -0.018 4.402 4.480 -0.099 0.000 0.304 182 M C 1.154 177.497 176.300 0.073 0.000 1.171 182 M CA -0.279 55.038 55.300 0.030 0.000 1.157 182 M CB 0.481 33.057 32.600 -0.040 0.000 1.403 182 M HN 0.666 nan 8.290 nan 0.000 0.473 183 N N 1.316 120.031 118.700 0.025 0.000 2.205 183 N HA -0.168 4.513 4.740 -0.099 0.000 0.186 183 N C 0.886 176.422 175.510 0.043 0.000 1.015 183 N CA 1.475 54.545 53.050 0.034 0.000 0.862 183 N CB -0.524 37.970 38.487 0.012 0.000 0.986 183 N HN 0.603 nan 8.380 nan 0.000 0.429 184 D N -1.292 119.134 120.400 0.044 0.000 2.363 184 D HA 0.075 4.655 4.640 -0.099 0.000 0.220 184 D C 1.236 177.578 176.300 0.070 0.000 0.994 184 D CA 0.874 54.903 54.000 0.048 0.000 0.890 184 D CB -0.377 40.447 40.800 0.040 0.000 0.906 184 D HN 0.261 nan 8.370 nan 0.000 0.530 185 G N 0.193 109.067 108.800 0.123 0.000 2.179 185 G HA2 -0.287 3.613 3.960 -0.099 0.000 0.220 185 G HA3 -0.287 3.613 3.960 -0.099 0.000 0.220 185 G C 0.219 175.305 174.900 0.308 0.000 0.990 185 G CA -0.087 45.132 45.100 0.199 0.000 0.646 185 G HN 0.549 nan 8.290 nan 0.000 0.517 186 R N 1.307 121.950 120.500 0.239 0.000 2.442 186 R HA 0.406 4.687 4.340 -0.099 0.000 0.291 186 R C -2.346 174.141 176.300 0.312 0.000 1.069 186 R CA -1.478 54.768 56.100 0.243 0.000 1.022 186 R CB 0.432 30.822 30.300 0.149 0.000 0.976 186 R HN 0.040 nan 8.270 nan 0.000 0.443 187 P HA -0.055 nan 4.420 nan 0.000 0.263 187 P C -1.173 176.175 177.300 0.080 0.000 1.195 187 P CA 0.388 63.545 63.100 0.094 0.000 0.762 187 P CB 0.333 32.094 31.700 0.103 0.000 0.799 188 Y N 3.688 123.891 120.300 -0.163 0.000 2.697 188 Y HA 0.280 4.865 4.550 0.059 0.000 0.268 188 Y C 0.286 176.099 175.900 -0.145 0.000 1.092 188 Y CA 0.906 58.942 58.100 -0.107 0.000 1.304 188 Y CB 0.603 39.022 38.460 -0.069 0.000 1.446 188 Y HN 0.281 nan 8.280 nan 0.000 0.491 189 Q N 1.081 120.641 119.800 -0.400 0.000 2.375 189 Q HA 0.428 4.709 4.340 -0.099 0.000 0.271 189 Q C -2.027 173.711 176.000 -0.437 0.000 1.074 189 Q CA -1.139 54.372 55.803 -0.488 0.000 0.808 189 Q CB 2.934 31.384 28.738 -0.480 0.000 1.327 189 Q HN 0.268 nan 8.270 nan 0.000 0.441 190 L N 3.990 124.961 121.223 -0.421 0.000 2.262 190 L HA 0.393 4.674 4.340 -0.099 0.000 0.288 190 L C -1.253 175.440 176.870 -0.296 0.000 1.035 190 L CA -0.319 54.261 54.840 -0.433 0.000 0.820 190 L CB 0.712 42.412 42.059 -0.598 0.000 1.204 190 L HN 0.483 nan 8.230 nan 0.000 0.424 191 I N 6.508 126.864 120.570 -0.357 0.000 2.331 191 I HA 0.352 4.462 4.170 -0.099 0.000 0.292 191 I C -0.259 175.712 176.117 -0.242 0.000 0.998 191 I CA -0.528 60.512 61.300 -0.433 0.000 1.267 191 I CB 1.273 38.830 38.000 -0.739 0.000 1.386 191 I HN 0.229 nan 8.210 nan 0.000 0.476 192 V N 5.596 125.444 119.914 -0.110 0.000 2.444 192 V HA 0.564 4.624 4.120 -0.099 0.000 0.294 192 V C 0.476 176.601 176.094 0.052 0.000 1.022 192 V CA -0.849 61.429 62.300 -0.036 0.000 0.850 192 V CB 1.703 33.531 31.823 0.008 0.000 0.992 192 V HN 0.879 nan 8.190 nan 0.000 0.426 193 A N 3.811 126.611 122.820 -0.033 0.000 2.409 193 A HA 0.542 4.803 4.320 -0.099 0.000 0.262 193 A C 0.075 177.740 177.584 0.135 0.000 1.113 193 A CA -0.163 51.885 52.037 0.018 0.000 0.790 193 A CB 0.283 19.228 19.000 -0.091 0.000 1.046 193 A HN 0.865 nan 8.150 nan 0.000 0.496 194 E N 2.247 122.602 120.200 0.259 0.000 2.114 194 E HA 0.180 4.471 4.350 -0.099 0.000 0.266 194 E C 0.626 177.325 176.600 0.165 0.000 0.896 194 E CA -0.389 56.185 56.400 0.289 0.000 0.750 194 E CB 0.968 30.944 29.700 0.460 0.000 1.121 194 E HN 0.851 nan 8.360 nan 0.000 0.413 195 Q N 4.832 124.697 119.800 0.108 0.000 1.942 195 Q HA -0.087 4.194 4.340 -0.099 0.000 0.203 195 Q C -0.879 175.168 176.000 0.077 0.000 0.987 195 Q CA 1.773 57.624 55.803 0.080 0.000 0.844 195 Q CB -0.323 28.446 28.738 0.051 0.000 0.911 195 Q HN 0.466 nan 8.270 nan 0.000 0.423 196 P HA -0.113 nan 4.420 nan 0.000 0.221 196 P C 0.983 178.308 177.300 0.042 0.000 1.150 196 P CA 1.807 64.933 63.100 0.042 0.000 0.800 196 P CB -0.273 31.444 31.700 0.028 0.000 0.787 197 T N -3.920 110.675 114.554 0.069 0.000 3.118 197 T HA 0.053 4.344 4.350 -0.099 0.000 0.260 197 T C 0.854 175.595 174.700 0.069 0.000 1.139 197 T CA 0.020 62.167 62.100 0.078 0.000 1.085 197 T CB -0.767 68.179 68.868 0.130 0.000 0.934 197 T HN -0.064 nan 8.240 nan 0.000 0.518 198 K N 0.466 120.904 120.400 0.064 0.000 3.117 198 K HA -0.122 4.139 4.320 -0.099 0.000 0.269 198 K C -0.543 176.089 176.600 0.053 0.000 1.098 198 K CA 0.818 57.142 56.287 0.061 0.000 0.785 198 K CB -1.850 30.673 32.500 0.038 0.000 1.242 198 K HN 0.603 nan 8.250 nan 0.000 0.491 199 K N 0.032 120.445 120.400 0.022 0.000 2.426 199 K HA 0.591 4.851 4.320 -0.099 0.000 0.251 199 K C -0.106 176.422 176.600 -0.121 0.000 0.941 199 K CA -0.856 55.343 56.287 -0.147 0.000 0.808 199 K CB 1.686 34.006 32.500 -0.301 0.000 1.265 199 K HN -0.039 nan 8.250 nan 0.000 0.432 200 L N 1.774 122.839 121.223 -0.263 0.000 2.307 200 L HA 0.517 4.798 4.340 -0.099 0.000 0.284 200 L C -1.064 175.665 176.870 -0.236 0.000 1.023 200 L CA -0.797 53.958 54.840 -0.141 0.000 0.810 200 L CB 0.812 42.798 42.059 -0.120 0.000 1.231 200 L HN 0.468 nan 8.230 nan 0.000 0.423 201 W N 1.396 122.664 121.300 -0.054 0.000 2.570 201 W HA 0.613 5.194 4.660 -0.132 0.000 0.337 201 W C 0.119 176.510 176.519 -0.214 0.000 1.067 201 W CA -0.345 56.938 57.345 -0.103 0.000 1.229 201 W CB 2.053 31.483 29.460 -0.050 0.000 1.355 201 W HN 0.462 nan 8.180 nan 0.000 0.555 202 S N 1.086 116.750 115.700 -0.060 0.000 2.568 202 S HA 0.758 5.168 4.470 -0.099 0.000 0.293 202 S C -1.520 172.848 174.600 -0.387 0.000 1.089 202 S CA -0.792 57.269 58.200 -0.232 0.000 0.945 202 S CB 1.424 64.509 63.200 -0.191 0.000 1.077 202 S HN 0.380 nan 8.310 nan 0.000 0.485 203 Y N -0.153 120.047 120.300 -0.166 0.000 2.570 203 Y HA 0.508 4.941 4.550 -0.196 0.000 0.345 203 Y C -0.486 175.250 175.900 -0.273 0.000 1.014 203 Y CA -1.002 56.994 58.100 -0.173 0.000 1.063 203 Y CB 1.342 39.680 38.460 -0.204 0.000 1.272 203 Y HN 0.575 nan 8.280 nan 0.000 0.477 204 D N 2.037 122.402 120.400 -0.058 0.000 2.280 204 D HA 0.322 4.902 4.640 -0.099 0.000 0.243 204 D C -0.470 175.755 176.300 -0.124 0.000 1.129 204 D CA -0.033 53.864 54.000 -0.172 0.000 0.848 204 D CB 1.028 41.762 40.800 -0.110 0.000 1.107 204 D HN 0.342 nan 8.370 nan 0.000 0.471 205 I N 3.202 123.663 120.570 -0.181 0.000 2.379 205 I HA 0.041 4.152 4.170 -0.099 0.000 0.290 205 I C 1.630 177.748 176.117 0.002 0.000 1.063 205 I CA -0.208 61.016 61.300 -0.127 0.000 1.351 205 I CB 0.851 38.735 38.000 -0.193 0.000 1.410 205 I HN 0.067 nan 8.210 nan 0.000 0.505 206 K N 4.636 125.061 120.400 0.041 0.000 2.352 206 K HA 0.360 4.621 4.320 -0.099 0.000 0.194 206 K C 0.722 177.373 176.600 0.085 0.000 1.038 206 K CA 0.089 56.414 56.287 0.064 0.000 1.023 206 K CB 0.989 33.521 32.500 0.054 0.000 0.840 206 K HN 0.898 nan 8.250 nan 0.000 0.519 207 G N 1.351 110.224 108.800 0.121 0.000 2.336 207 G HA2 0.108 4.009 3.960 -0.099 0.000 0.286 207 G HA3 0.108 4.009 3.960 -0.099 0.000 0.286 207 G C -3.169 171.837 174.900 0.176 0.000 1.269 207 G CA -0.968 44.208 45.100 0.126 0.000 0.873 207 G HN -0.260 nan 8.290 nan 0.000 0.494 208 P HA 0.424 nan 4.420 nan 0.000 0.265 208 P C 0.547 177.821 177.300 -0.044 0.000 1.222 208 P CA 1.506 64.594 63.100 -0.020 0.000 0.767 208 P CB 1.097 32.754 31.700 -0.072 0.000 0.801 209 A N 1.784 124.512 122.820 -0.153 0.000 2.826 209 A HA -0.114 4.147 4.320 -0.099 0.000 0.274 209 A C 0.666 178.320 177.584 0.117 0.000 1.443 209 A CA 1.747 53.730 52.037 -0.090 0.000 0.833 209 A CB -2.660 16.252 19.000 -0.146 0.000 1.023 209 A HN 0.700 nan 8.150 nan 0.000 0.600 210 K N 0.193 120.734 120.400 0.235 0.000 2.521 210 K HA 0.705 4.965 4.320 -0.099 0.000 0.248 210 K C -0.510 176.158 176.600 0.113 0.000 0.978 210 K CA 0.165 56.533 56.287 0.135 0.000 0.947 210 K CB 0.199 32.754 32.500 0.091 0.000 1.165 210 K HN 1.614 nan 8.250 nan 0.000 0.445 211 I N -1.378 119.211 120.570 0.031 0.000 2.545 211 I HA 0.708 4.818 4.170 -0.099 0.000 0.292 211 I C -0.324 175.810 176.117 0.029 0.000 1.040 211 I CA -0.820 60.444 61.300 -0.060 0.000 1.068 211 I CB 2.262 40.058 38.000 -0.339 0.000 1.251 211 I HN 0.581 nan 8.210 nan 0.000 0.424 212 E N 2.755 123.007 120.200 0.088 0.000 2.431 212 E HA 0.446 4.736 4.350 -0.099 0.000 0.268 212 E C -0.939 175.741 176.600 0.133 0.000 0.953 212 E CA -1.146 55.322 56.400 0.112 0.000 0.810 212 E CB 1.096 30.832 29.700 0.061 0.000 1.369 212 E HN 0.708 nan 8.360 nan 0.000 0.440 213 N N 1.503 120.255 118.700 0.087 0.000 2.727 213 N HA -0.186 4.494 4.740 -0.099 0.000 0.251 213 N C -0.871 174.644 175.510 0.008 0.000 1.040 213 N CA 0.799 53.875 53.050 0.043 0.000 0.712 213 N CB -1.117 37.383 38.487 0.021 0.000 0.912 213 N HN 0.421 nan 8.380 nan 0.000 0.545 214 K N 1.361 121.764 120.400 0.005 0.000 2.416 214 K HA 0.102 4.363 4.320 -0.099 0.000 0.283 214 K C 0.474 177.075 176.600 0.001 0.000 1.037 214 K CA 0.268 56.465 56.287 -0.150 0.000 0.995 214 K CB 0.460 32.887 32.500 -0.121 0.000 0.938 214 K HN 0.430 nan 8.250 nan 0.000 0.475 215 K N 0.581 121.004 120.400 0.038 0.000 2.555 215 K HA 0.267 4.528 4.320 -0.099 0.000 0.279 215 K C -1.251 175.324 176.600 -0.042 0.000 0.986 215 K CA -1.111 55.221 56.287 0.075 0.000 0.880 215 K CB 1.179 33.680 32.500 0.001 0.000 1.474 215 K HN 0.129 nan 8.250 nan 0.000 0.433 216 V N 2.032 121.721 119.914 -0.374 0.000 2.521 216 V HA 0.010 4.071 4.120 -0.099 0.000 0.286 216 V C 0.036 175.929 176.094 -0.334 0.000 1.034 216 V CA 0.120 61.989 62.300 -0.718 0.000 1.045 216 V CB 0.446 31.793 31.823 -0.793 0.000 0.974 216 V HN 0.877 nan 8.190 nan 0.000 0.480 217 W N 4.461 125.461 121.300 -0.500 0.000 2.728 217 W HA 0.499 5.092 4.660 -0.111 0.000 0.270 217 W C 0.956 177.266 176.519 -0.349 0.000 1.150 217 W CA 0.803 57.948 57.345 -0.332 0.000 1.518 217 W CB 0.327 29.624 29.460 -0.271 0.000 1.069 217 W HN 0.664 nan 8.180 nan 0.000 0.590 218 G N -0.443 108.168 108.800 -0.316 0.000 2.672 218 G HA2 0.434 4.334 3.960 -0.099 0.000 0.292 218 G HA3 0.434 4.334 3.960 -0.099 0.000 0.292 218 G C -2.074 172.552 174.900 -0.457 0.000 1.375 218 G CA -0.700 44.140 45.100 -0.432 0.000 0.890 218 G HN 0.048 nan 8.290 nan 0.000 0.476 219 H N 0.633 119.741 119.070 0.064 0.000 2.529 219 H HA 0.340 4.840 4.556 -0.093 0.000 0.348 219 H C -0.468 175.007 175.328 0.244 0.000 1.079 219 H CA -0.475 55.621 56.048 0.080 0.000 1.198 219 H CB 2.236 32.010 29.762 0.020 0.000 1.521 219 H HN 0.153 nan 8.280 nan 0.000 0.514 220 I N 5.274 126.006 120.570 0.271 0.000 2.325 220 I HA 0.177 4.287 4.170 -0.099 0.000 0.291 220 I C -2.090 174.131 176.117 0.174 0.000 1.019 220 I CA -2.437 59.023 61.300 0.266 0.000 1.302 220 I CB 0.771 38.897 38.000 0.210 0.000 1.401 220 I HN 0.257 nan 8.210 nan 0.000 0.485 221 P HA 0.467 nan 4.420 nan 0.000 0.274 221 P C -0.014 177.363 177.300 0.128 0.000 1.231 221 P CA 0.153 63.300 63.100 0.079 0.000 0.790 221 P CB 0.862 32.566 31.700 0.006 0.000 0.951 222 G N 0.643 109.494 108.800 0.085 0.000 2.650 222 G HA2 0.039 3.940 3.960 -0.099 0.000 0.686 222 G HA3 0.039 3.940 3.960 -0.099 0.000 0.686 222 G C 0.099 174.979 174.900 -0.033 0.000 1.205 222 G CA -0.129 45.059 45.100 0.146 0.000 0.781 222 G HN 0.682 nan 8.290 nan 0.000 0.648 223 T N -1.836 112.714 114.554 -0.007 0.000 3.174 223 T HA 0.447 4.738 4.350 -0.099 0.000 0.269 223 T C 0.783 175.450 174.700 -0.055 0.000 1.017 223 T CA 0.774 62.837 62.100 -0.062 0.000 0.899 223 T CB -0.346 68.519 68.868 -0.006 0.000 1.077 223 T HN 1.464 nan 8.240 nan 0.000 0.552 224 H N 0.310 119.420 119.070 0.066 0.000 2.745 224 H HA 0.543 5.040 4.556 -0.100 0.000 0.373 224 H C 0.369 175.775 175.328 0.130 0.000 1.226 224 H CA -0.896 55.203 56.048 0.084 0.000 1.435 224 H CB 0.497 30.305 29.762 0.076 0.000 1.461 224 H HN 0.034 nan 8.280 nan 0.000 0.616 225 K N 1.616 122.183 120.400 0.279 0.000 2.412 225 K HA 0.346 4.606 4.320 -0.099 0.000 0.284 225 K C 0.628 177.560 176.600 0.555 0.000 1.046 225 K CA 1.058 57.530 56.287 0.309 0.000 0.999 225 K CB -0.206 32.476 32.500 0.303 0.000 0.941 225 K HN 1.059 nan 8.250 nan 0.000 0.474 226 G N 1.864 110.907 108.800 0.404 0.000 2.358 226 G HA2 0.323 4.224 3.960 -0.099 0.000 0.198 226 G HA3 0.323 4.224 3.960 -0.099 0.000 0.198 226 G C 0.157 175.249 174.900 0.319 0.000 1.220 226 G CA -0.271 45.128 45.100 0.498 0.000 1.187 226 G HN 1.518 nan 8.290 nan 0.000 0.544 227 G N -1.357 107.727 108.800 0.474 0.000 2.334 227 G HA2 0.594 4.495 3.960 -0.099 0.000 0.249 227 G HA3 0.594 4.495 3.960 -0.099 0.000 0.249 227 G C 0.192 175.276 174.900 0.306 0.000 1.327 227 G CA 1.118 46.422 45.100 0.339 0.000 0.979 227 G HN 2.453 nan 8.290 nan 0.000 0.471 228 A N -0.119 122.817 122.820 0.194 0.000 2.488 228 A HA 0.810 5.071 4.320 -0.099 0.000 0.249 228 A C 0.916 178.533 177.584 0.055 0.000 1.083 228 A CA 1.777 53.893 52.037 0.132 0.000 0.768 228 A CB 0.235 19.283 19.000 0.080 0.000 1.017 228 A HN 2.403 nan 8.150 nan 0.000 0.496 229 A N 2.735 125.573 122.820 0.030 0.000 2.970 229 A HA 0.793 5.054 4.320 -0.099 0.000 0.197 229 A C 1.070 178.472 177.584 -0.304 0.000 1.411 229 A CA 0.250 52.227 52.037 -0.101 0.000 1.518 229 A CB -0.530 18.549 19.000 0.132 0.000 1.658 229 A HN 1.826 nan 8.150 nan 0.000 0.539 230 G N 0.320 109.085 108.800 -0.058 0.000 2.432 230 G HA2 0.499 4.400 3.960 -0.099 0.000 0.239 230 G HA3 0.499 4.400 3.960 -0.099 0.000 0.239 230 G C -0.119 174.792 174.900 0.018 0.000 1.291 230 G CA 0.725 45.852 45.100 0.045 0.000 0.863 230 G HN 1.184 nan 8.290 nan 0.000 0.560 231 M N 0.634 120.234 119.600 0.000 0.000 2.534 231 M HA 0.698 5.119 4.480 -0.099 0.000 0.280 231 M C -2.321 173.958 176.300 -0.034 0.000 1.217 231 M CA -1.038 54.241 55.300 -0.036 0.000 0.893 231 M CB 2.811 35.336 32.600 -0.125 0.000 1.730 231 M HN 0.418 nan 8.290 nan 0.000 0.483 232 D N 0.608 120.968 120.400 -0.066 0.000 2.653 232 D HA 0.562 5.143 4.640 -0.099 0.000 0.258 232 D C -2.004 174.270 176.300 -0.044 0.000 1.252 232 D CA -0.183 53.801 54.000 -0.027 0.000 0.777 232 D CB 2.285 43.156 40.800 0.117 0.000 1.339 232 D HN 0.548 nan 8.370 nan 0.000 0.422 233 F N 1.297 121.335 119.950 0.146 0.000 2.379 233 F HA 0.233 4.695 4.527 -0.109 0.000 0.332 233 F C 1.172 177.028 175.800 0.093 0.000 1.096 233 F CA -0.365 57.718 58.000 0.139 0.000 1.105 233 F CB 0.842 39.902 39.000 0.099 0.000 1.189 233 F HN 0.160 nan 8.300 nan 0.000 0.515 234 D N 0.182 120.775 120.400 0.322 0.000 2.506 234 D HA 0.102 4.683 4.640 -0.099 0.000 0.272 234 D C 0.816 177.174 176.300 0.096 0.000 1.214 234 D CA -0.465 53.568 54.000 0.054 0.000 1.067 234 D CB 0.083 41.103 40.800 0.367 0.000 1.117 234 D HN 0.721 nan 8.370 nan 0.000 0.578 235 E N -0.861 119.352 120.200 0.021 0.000 2.204 235 E HA -0.210 4.080 4.350 -0.099 0.000 0.195 235 E C 0.116 176.768 176.600 0.087 0.000 0.990 235 E CA 1.021 57.443 56.400 0.037 0.000 0.821 235 E CB -0.289 29.412 29.700 0.002 0.000 0.750 235 E HN 0.306 nan 8.360 nan 0.000 0.477 236 D N 0.552 121.037 120.400 0.140 0.000 2.325 236 D HA 0.041 4.622 4.640 -0.099 0.000 0.225 236 D C -0.251 176.156 176.300 0.178 0.000 1.096 236 D CA 0.025 54.112 54.000 0.144 0.000 0.844 236 D CB 0.017 40.910 40.800 0.155 0.000 0.925 236 D HN 0.073 nan 8.370 nan 0.000 0.513 237 N N 1.038 119.859 118.700 0.200 0.000 2.741 237 N HA -0.170 4.511 4.740 -0.099 0.000 0.250 237 N C -0.941 174.896 175.510 0.545 0.000 1.115 237 N CA 0.367 53.553 53.050 0.226 0.000 0.724 237 N CB -1.446 37.022 38.487 -0.032 0.000 1.090 237 N HN 0.267 nan 8.380 nan 0.000 0.558 238 N N 0.813 119.822 118.700 0.515 0.000 2.470 238 N HA 0.169 4.849 4.740 -0.099 0.000 0.268 238 N C 0.149 175.950 175.510 0.486 0.000 1.136 238 N CA -0.268 53.088 53.050 0.510 0.000 0.961 238 N CB 0.989 39.753 38.487 0.462 0.000 1.067 238 N HN 0.232 nan 8.380 nan 0.000 0.468 239 L N 3.387 124.843 121.223 0.389 0.000 2.265 239 L HA 0.346 4.627 4.340 -0.099 0.000 0.288 239 L C -1.038 175.912 176.870 0.133 0.000 1.058 239 L CA -0.384 54.452 54.840 -0.007 0.000 0.809 239 L CB 0.449 42.404 42.059 -0.173 0.000 1.179 239 L HN 0.338 nan 8.230 nan 0.000 0.429 240 L N 6.333 127.557 121.223 0.001 0.000 2.272 240 L HA 0.538 4.819 4.340 -0.099 0.000 0.289 240 L C -0.587 176.301 176.870 0.030 0.000 1.032 240 L CA -0.176 54.657 54.840 -0.011 0.000 0.810 240 L CB 1.608 43.567 42.059 -0.167 0.000 1.205 240 L HN 0.284 nan 8.230 nan 0.000 0.422 241 V N 2.611 122.594 119.914 0.116 0.000 2.448 241 V HA 0.637 4.697 4.120 -0.099 0.000 0.295 241 V C 0.354 176.529 176.094 0.134 0.000 1.025 241 V CA -1.020 61.356 62.300 0.127 0.000 0.859 241 V CB 1.651 33.608 31.823 0.223 0.000 0.988 241 V HN 0.816 nan 8.190 nan 0.000 0.431 242 A N 3.643 126.539 122.820 0.127 0.000 2.444 242 A HA 0.326 4.587 4.320 -0.099 0.000 0.273 242 A C 0.369 178.065 177.584 0.188 0.000 1.136 242 A CA 0.094 52.228 52.037 0.161 0.000 0.799 242 A CB -0.364 18.748 19.000 0.187 0.000 1.081 242 A HN 0.768 nan 8.150 nan 0.000 0.509 243 N N 2.881 121.690 118.700 0.182 0.000 2.801 243 N HA 0.102 4.782 4.740 -0.099 0.000 0.235 243 N C -0.935 174.703 175.510 0.213 0.000 1.069 243 N CA -0.574 52.609 53.050 0.222 0.000 0.946 243 N CB 0.011 38.613 38.487 0.192 0.000 1.212 243 N HN 0.679 nan 8.380 nan 0.000 0.509 244 W N 3.602 124.974 121.300 0.120 0.000 2.505 244 W HA 0.297 4.897 4.660 -0.099 0.000 0.332 244 W C 1.348 177.918 176.519 0.085 0.000 1.434 244 W CA 1.638 59.047 57.345 0.106 0.000 1.320 244 W CB 0.192 29.740 29.460 0.146 0.000 1.363 244 W HN 0.718 nan 8.180 nan 0.000 0.565 245 G N 2.692 111.278 108.800 -0.356 0.000 2.176 245 G HA2 -0.335 3.565 3.960 -0.099 0.000 0.232 245 G HA3 -0.335 3.565 3.960 -0.099 0.000 0.232 245 G C 0.836 175.366 174.900 -0.617 0.000 0.986 245 G CA 0.440 45.295 45.100 -0.408 0.000 0.643 245 G HN 1.091 nan 8.290 nan 0.000 0.522 246 S N -0.965 114.361 115.700 -0.624 0.000 2.540 246 S HA 0.470 4.880 4.470 -0.099 0.000 0.222 246 S C 1.434 175.949 174.600 -0.141 0.000 1.008 246 S CA 1.235 59.135 58.200 -0.500 0.000 0.939 246 S CB 0.174 63.106 63.200 -0.447 0.000 0.865 246 S HN 1.511 nan 8.310 nan 0.000 0.499 247 S N 0.455 116.011 115.700 -0.240 0.000 3.476 247 S HA -0.165 4.245 4.470 -0.099 0.000 0.309 247 S C -0.381 173.885 174.600 -0.557 0.000 1.222 247 S CA 1.229 59.204 58.200 -0.376 0.000 0.922 247 S CB -2.042 60.927 63.200 -0.385 0.000 1.023 247 S HN 0.933 nan 8.310 nan 0.000 0.591 248 H N -1.263 117.651 119.070 -0.260 0.000 2.895 248 H HA 0.709 5.205 4.556 -0.099 0.000 0.373 248 H C -0.228 175.030 175.328 -0.118 0.000 1.174 248 H CA -0.619 55.306 56.048 -0.205 0.000 1.144 248 H CB 0.922 30.595 29.762 -0.148 0.000 1.793 248 H HN 0.202 nan 8.280 nan 0.000 0.551 249 I N 2.520 123.100 120.570 0.017 0.000 2.354 249 I HA 0.183 4.294 4.170 -0.099 0.000 0.292 249 I C -0.359 175.783 176.117 0.041 0.000 0.989 249 I CA -0.760 60.568 61.300 0.046 0.000 1.188 249 I CB 1.171 39.191 38.000 0.033 0.000 1.342 249 I HN 0.414 nan 8.210 nan 0.000 0.457 250 E N 6.101 126.333 120.200 0.053 0.000 2.283 250 E HA 0.353 4.644 4.350 -0.099 0.000 0.278 250 E C -0.767 175.798 176.600 -0.059 0.000 1.027 250 E CA -0.535 55.837 56.400 -0.046 0.000 0.843 250 E CB 2.192 31.867 29.700 -0.042 0.000 1.062 250 E HN 0.185 nan 8.360 nan 0.000 0.401 251 V N 4.221 124.036 119.914 -0.165 0.000 2.350 251 V HA 0.330 4.390 4.120 -0.099 0.000 0.285 251 V C -0.509 175.503 176.094 -0.136 0.000 1.014 251 V CA -0.616 61.658 62.300 -0.044 0.000 0.831 251 V CB 0.020 31.890 31.823 0.079 0.000 1.000 251 V HN 0.453 nan 8.190 nan 0.000 0.433 252 F N 2.118 122.149 119.950 0.135 0.000 2.425 252 F HA 0.739 5.214 4.527 -0.087 0.000 0.331 252 F C 1.173 177.091 175.800 0.197 0.000 1.085 252 F CA -0.285 57.796 58.000 0.134 0.000 1.028 252 F CB 1.440 40.550 39.000 0.183 0.000 1.177 252 F HN 0.577 nan 8.300 nan 0.000 0.487 253 G N 1.555 110.536 108.800 0.301 0.000 2.651 253 G HA2 0.284 4.184 3.960 -0.099 0.000 0.260 253 G HA3 0.284 4.184 3.960 -0.099 0.000 0.260 253 G C -2.031 173.089 174.900 0.367 0.000 1.216 253 G CA -1.132 44.130 45.100 0.269 0.000 0.913 253 G HN 0.433 nan 8.290 nan 0.000 0.535 254 P HA -0.054 nan 4.420 nan 0.000 0.218 254 P C 0.925 178.518 177.300 0.488 0.000 1.148 254 P CA 1.135 64.499 63.100 0.440 0.000 0.822 254 P CB 0.298 32.157 31.700 0.266 0.000 0.784 255 D N -1.651 118.875 120.400 0.209 0.000 2.349 255 D HA 0.149 4.730 4.640 -0.099 0.000 0.214 255 D C 1.404 177.397 176.300 -0.512 0.000 1.063 255 D CA 0.825 54.849 54.000 0.039 0.000 0.847 255 D CB 0.416 41.231 40.800 0.025 0.000 0.933 255 D HN 0.091 nan 8.370 nan 0.000 0.513 256 G N 0.805 109.105 108.800 -0.834 0.000 2.512 256 G HA2 -0.045 3.855 3.960 -0.099 0.000 0.254 256 G HA3 -0.045 3.855 3.960 -0.099 0.000 0.254 256 G C 0.654 175.210 174.900 -0.574 0.000 1.199 256 G CA -0.177 43.983 45.100 -1.567 0.000 0.941 256 G HN 0.846 nan 8.290 nan 0.000 0.569 257 G N -1.907 106.600 108.800 -0.489 0.000 2.603 257 G HA2 0.129 4.030 3.960 -0.099 0.000 0.245 257 G HA3 0.129 4.030 3.960 -0.099 0.000 0.245 257 G C 0.047 175.030 174.900 0.139 0.000 1.195 257 G CA 0.946 45.977 45.100 -0.113 0.000 0.953 257 G HN 1.582 nan 8.290 nan 0.000 0.566 258 Q N 1.708 121.564 119.800 0.093 0.000 2.230 258 Q HA 0.506 4.786 4.340 -0.099 0.000 0.248 258 Q C -2.243 173.710 176.000 -0.079 0.000 0.915 258 Q CA -1.517 54.328 55.803 0.069 0.000 0.900 258 Q CB 0.953 29.684 28.738 -0.011 0.000 1.229 258 Q HN 0.352 nan 8.270 nan 0.000 0.439 259 P HA -0.042 nan 4.420 nan 0.000 0.265 259 P C 0.245 177.383 177.300 -0.270 0.000 1.193 259 P CA 0.301 63.004 63.100 -0.662 0.000 0.765 259 P CB 0.412 31.697 31.700 -0.691 0.000 0.823 260 K N 2.650 122.943 120.400 -0.179 0.000 2.356 260 K HA 0.218 4.478 4.320 -0.099 0.000 0.195 260 K C 0.593 177.179 176.600 -0.023 0.000 1.037 260 K CA 0.483 56.737 56.287 -0.056 0.000 1.014 260 K CB 0.405 32.913 32.500 0.014 0.000 0.815 260 K HN 0.367 nan 8.250 nan 0.000 0.507 261 M N 0.847 120.424 119.600 -0.037 0.000 2.520 261 M HA 0.358 4.779 4.480 -0.099 0.000 0.280 261 M C -1.833 174.458 176.300 -0.015 0.000 1.232 261 M CA -0.674 54.641 55.300 0.025 0.000 0.892 261 M CB 2.423 35.117 32.600 0.157 0.000 1.728 261 M HN -0.065 nan 8.290 nan 0.000 0.475 262 R N 3.263 123.773 120.500 0.016 0.000 2.599 262 R HA 0.700 4.980 4.340 -0.099 0.000 0.295 262 R C -1.383 174.985 176.300 0.113 0.000 0.963 262 R CA -0.727 55.396 56.100 0.037 0.000 0.883 262 R CB 2.037 32.325 30.300 -0.020 0.000 1.171 262 R HN 0.630 nan 8.270 nan 0.000 0.450 263 I N 2.468 123.095 120.570 0.095 0.000 2.330 263 I HA 0.336 4.447 4.170 -0.099 0.000 0.289 263 I C 0.400 176.427 176.117 -0.150 0.000 1.001 263 I CA -0.649 60.653 61.300 0.003 0.000 1.193 263 I CB 1.450 39.414 38.000 -0.060 0.000 1.345 263 I HN 0.307 nan 8.210 nan 0.000 0.461 264 R N 4.937 125.283 120.500 -0.257 0.000 2.442 264 R HA 0.386 4.667 4.340 -0.099 0.000 0.291 264 R C -1.080 174.759 176.300 -0.769 0.000 1.069 264 R CA -0.179 55.544 56.100 -0.629 0.000 1.022 264 R CB 0.623 30.654 30.300 -0.448 0.000 0.976 264 R HN 0.670 nan 8.270 nan 0.000 0.443 265 C N 5.796 124.456 119.300 -1.067 0.000 2.376 265 C HA 0.368 4.769 4.460 -0.099 0.000 0.335 265 C C -1.254 172.831 174.990 -1.509 0.000 1.229 265 C CA -1.386 56.618 59.018 -1.691 0.000 1.867 265 C CB 1.669 28.301 27.740 -1.847 0.000 2.319 265 C HN 0.698 nan 8.230 nan 0.000 0.515 266 P HA 0.114 nan 4.420 nan 0.000 0.259 266 P C -0.695 176.143 177.300 -0.770 0.000 1.480 266 P CA 0.552 63.045 63.100 -1.012 0.000 0.842 266 P CB -0.415 30.762 31.700 -0.871 0.000 1.513 267 F N -3.798 115.777 119.950 -0.625 0.000 2.668 267 F HA 0.494 4.961 4.527 -0.100 0.000 0.309 267 F C 1.024 176.585 175.800 -0.398 0.000 1.117 267 F CA -1.300 56.434 58.000 -0.443 0.000 0.951 267 F CB 0.573 39.322 39.000 -0.419 0.000 1.323 267 F HN -0.394 nan 8.300 nan 0.000 0.451 268 E N 0.082 120.226 120.200 -0.093 0.000 2.158 268 E HA 0.020 4.311 4.350 -0.099 0.000 0.191 268 E C -0.221 176.206 176.600 -0.287 0.000 0.982 268 E CA 0.946 57.213 56.400 -0.221 0.000 0.823 268 E CB 0.123 29.683 29.700 -0.234 0.000 0.766 268 E HN 0.484 nan 8.360 nan 0.000 0.468 269 K N 1.429 121.685 120.400 -0.240 0.000 2.762 269 K HA 0.217 4.478 4.320 -0.099 0.000 0.180 269 K C -2.665 173.834 176.600 -0.168 0.000 1.067 269 K CA -1.617 54.343 56.287 -0.545 0.000 0.973 269 K CB 1.528 33.423 32.500 -1.008 0.000 1.290 269 K HN -0.034 nan 8.250 nan 0.000 0.604 270 P HA -0.043 nan 4.420 nan 0.000 0.271 270 P C 0.319 177.738 177.300 0.199 0.000 1.220 270 P CA 0.195 63.408 63.100 0.187 0.000 0.768 270 P CB 1.627 33.504 31.700 0.295 0.000 0.848 271 S N 2.884 118.642 115.700 0.096 0.000 2.502 271 S HA 0.459 4.870 4.470 -0.099 0.000 0.228 271 S C 0.682 175.398 174.600 0.193 0.000 1.061 271 S CA 0.364 58.613 58.200 0.082 0.000 0.935 271 S CB 0.058 63.031 63.200 -0.377 0.000 0.809 271 S HN 0.691 nan 8.310 nan 0.000 0.510 272 A N 0.473 123.412 122.820 0.198 0.000 2.610 272 A HA 0.699 4.959 4.320 -0.099 0.000 0.291 272 A C -1.923 175.822 177.584 0.267 0.000 1.086 272 A CA -0.959 51.230 52.037 0.254 0.000 0.677 272 A CB 0.939 20.105 19.000 0.277 0.000 1.278 272 A HN 0.961 nan 8.150 nan 0.000 0.414 273 L N -1.156 120.229 121.223 0.270 0.000 2.445 273 L HA 0.895 5.176 4.340 -0.099 0.000 0.262 273 L C -0.724 176.333 176.870 0.311 0.000 0.974 273 L CA -0.370 54.628 54.840 0.264 0.000 0.822 273 L CB 2.156 44.313 42.059 0.164 0.000 1.339 273 L HN 0.847 nan 8.230 nan 0.000 0.409 274 H N 1.790 121.002 119.070 0.236 0.000 3.026 274 H HA 0.468 4.964 4.556 -0.099 0.000 0.352 274 H C -1.639 173.888 175.328 0.332 0.000 1.090 274 H CA -0.482 55.763 56.048 0.328 0.000 1.268 274 H CB 1.669 31.689 29.762 0.430 0.000 1.816 274 H HN 0.662 nan 8.280 nan 0.000 0.518 275 F N 2.658 122.709 119.950 0.168 0.000 2.471 275 F HA 0.122 4.588 4.527 -0.101 0.000 0.353 275 F C 1.147 177.129 175.800 0.303 0.000 1.113 275 F CA 0.206 58.325 58.000 0.199 0.000 1.262 275 F CB 0.663 39.699 39.000 0.061 0.000 1.146 275 F HN 0.248 nan 8.300 nan 0.000 0.578 276 K N 5.101 125.685 120.400 0.307 0.000 2.339 276 K HA 0.247 4.508 4.320 -0.099 0.000 0.286 276 K C -2.526 173.994 176.600 -0.133 0.000 1.050 276 K CA -1.738 54.339 56.287 -0.351 0.000 0.956 276 K CB 0.667 32.992 32.500 -0.293 0.000 0.990 276 K HN 0.161 nan 8.250 nan 0.000 0.475 277 P HA -0.105 nan 4.420 nan 0.000 0.261 277 P C -0.888 176.391 177.300 -0.035 0.000 1.173 277 P CA 0.645 63.722 63.100 -0.039 0.000 0.760 277 P CB 0.484 32.167 31.700 -0.027 0.000 0.783 278 Q N -1.509 118.289 119.800 -0.003 0.000 2.481 278 Q HA -0.175 4.106 4.340 -0.099 0.000 0.258 278 Q C 0.303 176.308 176.000 0.008 0.000 0.961 278 Q CA 1.783 57.583 55.803 -0.005 0.000 1.121 278 Q CB -2.721 26.010 28.738 -0.011 0.000 1.503 278 Q HN 0.741 nan 8.270 nan 0.000 0.544 279 T N -4.528 110.050 114.554 0.040 0.000 2.838 279 T HA 0.629 4.920 4.350 -0.099 0.000 0.292 279 T C 0.635 175.434 174.700 0.166 0.000 1.113 279 T CA -0.855 61.288 62.100 0.072 0.000 1.008 279 T CB 1.692 70.595 68.868 0.057 0.000 1.259 279 T HN 0.033 nan 8.240 nan 0.000 0.520 280 K N 0.236 120.732 120.400 0.161 0.000 2.374 280 K HA 0.182 4.442 4.320 -0.099 0.000 0.196 280 K C 0.018 176.730 176.600 0.187 0.000 1.023 280 K CA -0.036 56.409 56.287 0.264 0.000 1.103 280 K CB 0.235 32.821 32.500 0.143 0.000 0.848 280 K HN 0.564 nan 8.250 nan 0.000 0.528 281 T N 2.472 117.073 114.554 0.080 0.000 2.752 281 T HA 0.263 4.553 4.350 -0.099 0.000 0.295 281 T C 0.250 174.812 174.700 -0.230 0.000 0.923 281 T CA -0.040 61.975 62.100 -0.142 0.000 1.112 281 T CB 0.560 69.372 68.868 -0.093 0.000 0.884 281 T HN 0.048 nan 8.240 nan 0.000 0.525 282 I N 3.666 123.846 120.570 -0.650 0.000 2.321 282 I HA 0.349 4.460 4.170 -0.099 0.000 0.291 282 I C -0.461 175.438 176.117 -0.362 0.000 0.998 282 I CA -0.760 60.143 61.300 -0.662 0.000 1.227 282 I CB 0.869 38.206 38.000 -1.105 0.000 1.368 282 I HN 0.482 nan 8.210 nan 0.000 0.466 283 F N 5.926 125.868 119.950 -0.014 0.000 2.404 283 F HA 0.372 4.839 4.527 -0.100 0.000 0.358 283 F C 0.149 176.109 175.800 0.267 0.000 1.120 283 F CA -0.516 57.562 58.000 0.130 0.000 1.144 283 F CB 1.259 40.300 39.000 0.069 0.000 1.133 283 F HN 0.051 nan 8.300 nan 0.000 0.495 284 V N 2.941 123.134 119.914 0.466 0.000 2.384 284 V HA 0.393 4.454 4.120 -0.099 0.000 0.287 284 V C -0.004 176.338 176.094 0.414 0.000 1.020 284 V CA -0.891 61.694 62.300 0.475 0.000 0.850 284 V CB 1.719 33.923 31.823 0.634 0.000 0.987 284 V HN 0.811 nan 8.190 nan 0.000 0.436 285 T N 2.069 116.803 114.554 0.299 0.000 2.909 285 T HA 0.809 5.099 4.350 -0.099 0.000 0.286 285 T C -0.515 174.200 174.700 0.024 0.000 1.002 285 T CA -0.675 61.535 62.100 0.183 0.000 1.074 285 T CB 1.750 70.715 68.868 0.163 0.000 0.984 285 T HN 0.859 nan 8.240 nan 0.000 0.495 286 E N -0.095 120.061 120.200 -0.073 0.000 2.413 286 E HA 0.391 4.682 4.350 -0.099 0.000 0.277 286 E C -0.676 175.947 176.600 0.039 0.000 0.958 286 E CA -1.047 55.219 56.400 -0.223 0.000 0.779 286 E CB 0.901 30.086 29.700 -0.858 0.000 1.278 286 E HN 0.725 nan 8.360 nan 0.000 0.456 287 H N -0.302 118.811 119.070 0.071 0.000 2.705 287 H HA 0.170 4.666 4.556 -0.099 0.000 0.269 287 H C 0.976 176.363 175.328 0.098 0.000 0.998 287 H CA 0.158 56.315 56.048 0.182 0.000 1.193 287 H CB 0.869 30.919 29.762 0.480 0.000 1.485 287 H HN 0.704 nan 8.280 nan 0.000 0.521 288 E N 1.214 121.475 120.200 0.102 0.000 2.046 288 E HA -0.110 4.180 4.350 -0.099 0.000 0.190 288 E C 1.046 177.701 176.600 0.092 0.000 0.982 288 E CA 0.838 57.273 56.400 0.059 0.000 0.800 288 E CB 0.313 30.020 29.700 0.010 0.000 0.756 288 E HN 0.434 nan 8.360 nan 0.000 0.449 289 N N 0.547 119.310 118.700 0.105 0.000 2.205 289 N HA 0.020 4.701 4.740 -0.099 0.000 0.201 289 N C -0.529 175.052 175.510 0.118 0.000 1.128 289 N CA 0.039 53.165 53.050 0.128 0.000 0.867 289 N CB 0.571 39.179 38.487 0.201 0.000 0.996 289 N HN 0.110 nan 8.380 nan 0.000 0.503 290 N N 0.924 119.706 118.700 0.135 0.000 2.714 290 N HA -0.172 4.508 4.740 -0.099 0.000 0.253 290 N C -0.666 174.901 175.510 0.095 0.000 1.024 290 N CA 0.824 53.958 53.050 0.139 0.000 0.726 290 N CB -0.936 37.618 38.487 0.112 0.000 0.908 290 N HN 0.374 nan 8.380 nan 0.000 0.542 291 A N -1.015 121.863 122.820 0.097 0.000 2.532 291 A HA 0.828 5.089 4.320 -0.099 0.000 0.290 291 A C -0.332 177.295 177.584 0.073 0.000 1.143 291 A CA -0.532 51.527 52.037 0.037 0.000 0.728 291 A CB 1.937 20.919 19.000 -0.030 0.000 1.317 291 A HN 0.014 nan 8.150 nan 0.000 0.414 292 V N -0.084 119.829 119.914 -0.001 0.000 2.555 292 V HA 0.582 4.643 4.120 -0.099 0.000 0.302 292 V C -1.055 175.055 176.094 0.026 0.000 1.038 292 V CA -0.248 62.146 62.300 0.157 0.000 0.887 292 V CB 1.151 33.137 31.823 0.272 0.000 0.991 292 V HN 0.875 nan 8.190 nan 0.000 0.434 293 W N 2.868 124.291 121.300 0.206 0.000 2.929 293 W HA 0.794 5.394 4.660 -0.099 0.000 0.345 293 W C -0.271 176.319 176.519 0.117 0.000 1.151 293 W CA -0.906 56.587 57.345 0.248 0.000 1.111 293 W CB 1.559 31.328 29.460 0.515 0.000 1.449 293 W HN 0.519 nan 8.180 nan 0.000 0.572 294 K N 0.870 121.396 120.400 0.209 0.000 2.498 294 K HA 0.827 5.088 4.320 -0.099 0.000 0.254 294 K C -1.459 175.044 176.600 -0.163 0.000 0.933 294 K CA -0.747 55.387 56.287 -0.255 0.000 0.806 294 K CB 2.451 34.418 32.500 -0.888 0.000 1.301 294 K HN 0.458 nan 8.250 nan 0.000 0.432 295 F N -1.168 118.483 119.950 -0.498 0.000 2.645 295 F HA 0.526 4.993 4.527 -0.100 0.000 0.310 295 F C -1.227 174.405 175.800 -0.280 0.000 1.102 295 F CA -1.057 56.637 58.000 -0.510 0.000 0.952 295 F CB 1.660 40.034 39.000 -1.043 0.000 1.326 295 F HN 0.338 nan 8.300 nan 0.000 0.456 296 E N 2.772 122.888 120.200 -0.139 0.000 2.167 296 E HA 0.049 4.339 4.350 -0.099 0.000 0.284 296 E C -1.027 175.618 176.600 0.074 0.000 1.016 296 E CA -0.231 56.108 56.400 -0.102 0.000 0.817 296 E CB 1.406 31.099 29.700 -0.012 0.000 1.080 296 E HN 0.822 nan 8.360 nan 0.000 0.397 297 W N 3.126 124.302 121.300 -0.206 0.000 2.166 297 W HA 0.049 4.650 4.660 -0.099 0.000 0.364 297 W C 0.741 177.309 176.519 0.081 0.000 1.344 297 W CA -0.452 56.896 57.345 0.004 0.000 1.471 297 W CB 0.890 30.372 29.460 0.036 0.000 1.220 297 W HN 0.509 nan 8.180 nan 0.000 0.666 298 Q N 0.638 119.851 119.800 -0.978 0.000 2.369 298 Q HA -0.099 4.182 4.340 -0.099 0.000 0.206 298 Q C 0.268 175.989 176.000 -0.465 0.000 0.963 298 Q CA 1.122 56.459 55.803 -0.777 0.000 0.894 298 Q CB 0.165 28.286 28.738 -1.029 0.000 0.965 298 Q HN 0.327 nan 8.270 nan 0.000 0.475 299 R N -1.201 119.071 120.500 -0.380 0.000 2.747 299 R HA 0.343 4.623 4.340 -0.099 0.000 0.272 299 R C -1.206 175.182 176.300 0.147 0.000 1.032 299 R CA -1.000 55.063 56.100 -0.062 0.000 0.896 299 R CB 0.458 30.728 30.300 -0.050 0.000 1.253 299 R HN -0.233 nan 8.270 nan 0.000 0.461 300 N N -0.386 118.347 118.700 0.055 0.000 2.381 300 N HA 0.181 4.862 4.740 -0.099 0.000 0.241 300 N C 0.025 175.364 175.510 -0.284 0.000 1.279 300 N CA 0.983 54.022 53.050 -0.018 0.000 0.896 300 N CB 0.507 38.971 38.487 -0.037 0.000 1.118 300 N HN 0.689 nan 8.380 nan 0.000 0.438 301 G N -0.036 108.315 108.800 -0.748 0.000 2.572 301 G HA2 0.228 4.129 3.960 -0.099 0.000 0.261 301 G HA3 0.228 4.129 3.960 -0.099 0.000 0.261 301 G C -0.101 174.521 174.900 -0.463 0.000 1.197 301 G CA -0.281 43.964 45.100 -1.425 0.000 0.870 301 G HN 0.463 nan 8.290 nan 0.000 0.548 302 K N 0.312 120.552 120.400 -0.266 0.000 2.401 302 K HA 0.093 4.354 4.320 -0.099 0.000 0.278 302 K C 0.730 177.373 176.600 0.071 0.000 1.018 302 K CA -0.131 56.160 56.287 0.007 0.000 0.981 302 K CB 0.521 33.109 32.500 0.148 0.000 0.933 302 K HN 0.401 nan 8.250 nan 0.000 0.477 303 K N 3.500 123.971 120.400 0.118 0.000 2.491 303 K HA -0.102 4.158 4.320 -0.099 0.000 0.279 303 K C -0.444 176.327 176.600 0.285 0.000 1.026 303 K CA 0.615 56.985 56.287 0.138 0.000 1.070 303 K CB 0.322 32.852 32.500 0.050 0.000 0.887 303 K HN 0.566 nan 8.250 nan 0.000 0.481 304 Q N 2.427 122.375 119.800 0.247 0.000 2.306 304 Q HA -0.005 4.276 4.340 -0.099 0.000 0.241 304 Q C 0.410 176.624 176.000 0.356 0.000 0.948 304 Q CA -0.295 55.709 55.803 0.335 0.000 0.886 304 Q CB 0.557 29.496 28.738 0.335 0.000 1.227 304 Q HN 0.642 nan 8.270 nan 0.000 0.457 305 Y N 1.613 122.084 120.300 0.286 0.000 2.207 305 Y HA -0.281 4.212 4.550 -0.095 0.000 0.287 305 Y C 2.038 177.957 175.900 0.033 0.000 1.156 305 Y CA 1.827 60.033 58.100 0.176 0.000 1.182 305 Y CB -0.283 38.218 38.460 0.068 0.000 0.979 305 Y HN 0.867 nan 8.280 nan 0.000 0.521 306 C N -0.321 118.982 119.300 0.005 0.000 2.437 306 C HA -0.039 4.361 4.460 -0.099 0.000 0.283 306 C C 2.041 176.990 174.990 -0.069 0.000 1.424 306 C CA 0.845 59.814 59.018 -0.083 0.000 1.782 306 C CB -1.267 26.537 27.740 0.106 0.000 1.833 306 C HN 0.607 nan 8.230 nan 0.000 0.532 307 E N 1.463 121.653 120.200 -0.016 0.000 2.318 307 E HA 0.005 4.295 4.350 -0.099 0.000 0.193 307 E C 1.194 177.743 176.600 -0.085 0.000 0.998 307 E CA 0.879 57.267 56.400 -0.019 0.000 0.859 307 E CB 0.071 29.787 29.700 0.026 0.000 0.812 307 E HN 0.859 nan 8.360 nan 0.000 0.492 308 T N -0.729 113.732 114.554 -0.155 0.000 2.828 308 T HA 0.365 4.655 4.350 -0.099 0.000 0.290 308 T C 0.174 174.755 174.700 -0.198 0.000 1.019 308 T CA -0.547 61.435 62.100 -0.196 0.000 1.031 308 T CB 0.880 69.601 68.868 -0.244 0.000 1.001 308 T HN -0.081 nan 8.240 nan 0.000 0.531 309 L N 2.217 123.353 121.223 -0.146 0.000 2.296 309 L HA 0.436 4.717 4.340 -0.099 0.000 0.286 309 L C 1.730 178.515 176.870 -0.142 0.000 1.023 309 L CA -0.946 53.835 54.840 -0.099 0.000 0.812 309 L CB 1.387 43.437 42.059 -0.015 0.000 1.223 309 L HN 0.731 nan 8.230 nan 0.000 0.421 310 K N 2.614 122.887 120.400 -0.212 0.000 2.148 310 K HA -0.057 4.204 4.320 -0.099 0.000 0.204 310 K C 0.881 177.158 176.600 -0.539 0.000 1.050 310 K CA 1.731 57.767 56.287 -0.419 0.000 0.942 310 K CB 0.121 32.268 32.500 -0.588 0.000 0.724 310 K HN 0.496 nan 8.250 nan 0.000 0.446 311 F N 0.164 120.098 119.950 -0.028 0.000 2.647 311 F HA 0.289 4.758 4.527 -0.096 0.000 0.300 311 F C 1.053 176.844 175.800 -0.014 0.000 1.106 311 F CA -0.486 57.503 58.000 -0.018 0.000 1.313 311 F CB 0.282 39.273 39.000 -0.014 0.000 1.007 311 F HN -0.153 nan 8.300 nan 0.000 0.536 312 G N 1.689 110.540 108.800 0.085 0.000 2.442 312 G HA2 0.313 4.214 3.960 -0.099 0.000 0.249 312 G HA3 0.313 4.214 3.960 -0.099 0.000 0.249 312 G C 1.053 175.975 174.900 0.036 0.000 1.263 312 G CA -0.336 44.811 45.100 0.078 0.000 0.846 312 G HN 0.346 nan 8.290 nan 0.000 0.555 313 I N -0.605 119.974 120.570 0.014 0.000 3.883 313 I HA 0.416 4.527 4.170 -0.099 0.000 0.326 313 I C -0.585 175.307 176.117 -0.376 0.000 1.283 313 I CA -0.103 61.086 61.300 -0.184 0.000 1.161 313 I CB -0.792 37.047 38.000 -0.269 0.000 1.012 313 I HN 0.160 nan 8.210 nan 0.000 0.421 314 F N 0.000 119.934 119.950 -0.026 0.000 2.286 314 F HA 0.000 4.467 4.527 -0.101 0.000 0.279 314 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 314 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574