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 1aec_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPSYVDWRSA GAVVDIKSQG EcGGCWAFSA IATVEGINKI VTGVLISLSE DATA SEQUENCE QELIDcGRTQ NTRGcNGGYI TDGFQFIINN GGINTEENYP YTAQDGEcNV DATA SEQUENCE DLQNEKYVTI DTYENVPYNN EWALQTAVTY QPVSVALDAA GDAFKQYSSG DATA SEQUENCE IFTGPcGTAI DHAVTIVGYG TEGGIDYWIV KNSWDTTWGE EGYMRILRNV DATA SEQUENCE GGAGTcGIAT MPSYPVKY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.924 176.870 0.089 0.000 1.165 1 L CA 0.000 54.882 54.840 0.070 0.000 0.813 1 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 2 P HA 0.165 nan 4.420 nan 0.000 0.269 2 P C -1.069 176.305 177.300 0.124 0.000 1.217 2 P CA -0.378 62.749 63.100 0.045 0.000 0.783 2 P CB 0.623 32.285 31.700 -0.064 0.000 0.898 3 S N -1.178 114.574 115.700 0.087 0.000 2.496 3 S HA -0.149 nan 4.470 nan 0.000 0.224 3 S C -0.843 173.836 174.600 0.132 0.000 0.996 3 S CA 0.868 59.140 58.200 0.120 0.000 0.927 3 S CB 0.609 63.849 63.200 0.066 0.000 0.774 3 S HN 0.102 8.442 8.310 0.050 0.000 0.524 4 Y N -1.202 118.985 120.300 -0.189 0.000 2.513 4 Y HA 0.121 nan 4.550 nan 0.000 0.340 4 Y C -2.207 173.334 175.900 -0.598 0.000 1.055 4 Y CA -0.448 57.423 58.100 -0.383 0.000 1.020 4 Y CB 2.351 40.677 38.460 -0.224 0.000 1.301 4 Y HN -0.851 7.369 8.280 -0.019 0.049 0.453 5 V N 6.802 125.866 119.914 -1.417 0.000 2.733 5 V HA 0.340 nan 4.120 nan 0.000 0.306 5 V C -2.378 172.989 176.094 -1.212 0.000 1.084 5 V CA -0.574 61.009 62.300 -1.194 0.000 0.905 5 V CB 4.298 35.426 31.823 -1.158 0.000 1.010 5 V HN 0.698 7.877 8.190 -1.685 0.000 0.424 6 D N 5.080 124.928 120.400 -0.919 0.000 2.478 6 D HA 0.260 nan 4.640 nan 0.000 0.240 6 D C -0.691 175.353 176.300 -0.426 0.000 1.364 6 D CA -0.800 52.857 54.000 -0.572 0.000 0.987 6 D CB 2.112 42.690 40.800 -0.370 0.000 1.328 6 D HN 0.135 8.004 8.370 -0.836 0.000 0.584 7 W N 4.256 125.486 121.300 -0.117 0.000 2.611 7 W HA -0.279 nan 4.660 nan 0.000 0.251 7 W C 1.375 177.880 176.519 -0.024 0.000 1.265 7 W CA 2.169 59.481 57.345 -0.056 0.000 1.295 7 W CB 0.209 29.654 29.460 -0.026 0.000 1.129 7 W HN 0.945 9.095 8.180 -0.050 0.000 0.630 8 R N -1.584 118.983 120.500 0.112 0.000 2.148 8 R HA -0.340 nan 4.340 nan 0.000 0.227 8 R C 2.622 178.947 176.300 0.042 0.000 1.103 8 R CA 3.152 59.297 56.100 0.074 0.000 0.983 8 R CB -0.346 29.952 30.300 -0.004 0.000 0.874 8 R HN -0.459 8.036 8.270 0.056 -0.192 0.451 9 S N 0.384 116.081 115.700 -0.004 0.000 2.561 9 S HA -0.076 nan 4.470 nan 0.000 0.225 9 S C -0.136 174.466 174.600 0.003 0.000 0.977 9 S CA 2.473 60.667 58.200 -0.009 0.000 0.926 9 S CB -0.191 62.990 63.200 -0.033 0.000 0.769 9 S HN -0.174 7.978 8.310 -0.048 0.129 0.533 10 A N -0.949 121.897 122.820 0.043 0.000 2.430 10 A HA 0.306 nan 4.320 nan 0.000 0.243 10 A C -0.203 177.467 177.584 0.143 0.000 1.254 10 A CA -0.510 51.588 52.037 0.102 0.000 0.914 10 A CB -0.266 18.845 19.000 0.186 0.000 0.998 10 A HN -0.627 7.378 8.150 0.062 0.183 0.515 11 G N -1.766 107.107 108.800 0.121 0.000 2.160 11 G HA2 -0.358 nan 3.960 nan 0.000 0.251 11 G HA3 -0.358 nan 3.960 nan 0.000 0.251 11 G C -0.543 174.429 174.900 0.119 0.000 1.008 11 G CA 0.229 45.391 45.100 0.104 0.000 0.724 11 G HN -0.600 7.698 8.290 0.105 0.055 0.514 12 A N -1.884 121.039 122.820 0.172 0.000 2.465 12 A HA 0.216 nan 4.320 nan 0.000 0.255 12 A C -1.374 176.272 177.584 0.104 0.000 1.274 12 A CA -0.203 51.913 52.037 0.131 0.000 0.920 12 A CB 0.915 20.012 19.000 0.162 0.000 1.033 12 A HN -0.433 7.830 8.150 0.221 0.020 0.516 13 V N -1.964 118.027 119.914 0.128 0.000 2.443 13 V HA 0.091 nan 4.120 nan 0.000 0.293 13 V C -0.189 175.975 176.094 0.117 0.000 1.021 13 V CA -1.036 61.343 62.300 0.132 0.000 0.848 13 V CB 1.727 33.668 31.823 0.198 0.000 0.998 13 V HN -0.657 7.550 8.190 0.133 0.063 0.424 14 V N 7.107 127.073 119.914 0.088 0.000 2.963 14 V HA -0.035 nan 4.120 nan 0.000 0.306 14 V C 0.422 176.575 176.094 0.098 0.000 1.077 14 V CA 0.307 62.651 62.300 0.074 0.000 1.124 14 V CB 0.638 32.485 31.823 0.041 0.000 0.987 14 V HN 0.395 8.628 8.190 0.071 0.000 0.487 15 D N 1.270 121.724 120.400 0.091 0.000 2.419 15 D HA -0.091 nan 4.640 nan 0.000 0.236 15 D C 0.166 176.512 176.300 0.075 0.000 1.165 15 D CA 0.686 54.749 54.000 0.104 0.000 0.882 15 D CB 0.477 41.329 40.800 0.087 0.000 1.201 15 D HN -0.078 8.338 8.370 0.077 0.000 0.443 16 I N 0.050 120.657 120.570 0.062 0.000 2.906 16 I HA -0.248 nan 4.170 nan 0.000 0.302 16 I C -0.100 176.028 176.117 0.019 0.000 1.220 16 I CA 1.010 62.304 61.300 -0.010 0.000 1.441 16 I CB -0.965 37.013 38.000 -0.037 0.000 1.336 16 I HN 0.288 8.561 8.210 0.105 0.000 0.565 17 K N 7.657 128.062 120.400 0.007 0.000 2.258 17 K HA 0.260 nan 4.320 nan 0.000 0.236 17 K C -1.470 175.098 176.600 -0.054 0.000 1.008 17 K CA -1.455 54.856 56.287 0.040 0.000 0.869 17 K CB 2.686 35.290 32.500 0.173 0.000 1.171 17 K HN 0.388 8.623 8.250 -0.025 0.000 0.447 18 S N 0.195 115.864 115.700 -0.052 0.000 2.659 18 S HA 0.303 nan 4.470 nan 0.000 0.312 18 S C -0.306 174.181 174.600 -0.190 0.000 1.114 18 S CA -1.073 57.069 58.200 -0.097 0.000 1.063 18 S CB 0.508 63.721 63.200 0.021 0.000 0.996 18 S HN -0.244 8.089 8.310 0.038 0.000 0.478 19 Q N 6.289 125.827 119.800 -0.437 0.000 2.389 19 Q HA 0.075 nan 4.340 nan 0.000 0.204 19 Q C 0.824 176.886 176.000 0.103 0.000 0.944 19 Q CA 0.035 55.602 55.803 -0.393 0.000 0.908 19 Q CB 0.484 28.756 28.738 -0.778 0.000 1.002 19 Q HN 0.581 8.623 8.270 -0.379 0.000 0.493 20 G N 1.511 110.325 108.800 0.022 0.000 2.552 20 G HA2 -0.489 nan 3.960 nan 0.000 0.265 20 G HA3 -0.489 nan 3.960 nan 0.000 0.265 20 G C -1.412 173.476 174.900 -0.021 0.000 1.234 20 G CA 0.288 45.396 45.100 0.013 0.000 0.944 20 G HN -0.537 7.701 8.290 -0.033 0.032 0.568 21 E N 0.499 120.687 120.200 -0.019 0.000 2.358 21 E HA -0.064 nan 4.350 nan 0.000 0.195 21 E C 0.055 176.659 176.600 0.008 0.000 1.010 21 E CA -0.098 56.283 56.400 -0.031 0.000 0.856 21 E CB 0.069 29.746 29.700 -0.038 0.000 0.795 21 E HN -0.022 8.331 8.360 -0.012 0.000 0.504 22 c N 0.980 119.610 118.600 0.051 0.000 2.634 22 c HA -0.026 nan 4.570 nan 0.000 0.418 22 c C 1.491 175.649 174.090 0.113 0.000 1.373 22 c CA -0.539 55.844 56.329 0.090 0.000 1.756 22 c CB 0.492 43.086 42.510 0.140 0.000 2.589 22 c HN -0.406 7.820 8.230 0.061 0.041 0.602 23 G N 7.740 116.607 108.800 0.111 0.000 3.401 23 G HA2 0.003 nan 3.960 nan 0.000 0.251 23 G HA3 0.003 nan 3.960 nan 0.000 0.251 23 G C -1.128 173.888 174.900 0.193 0.000 0.960 23 G CA -0.118 45.061 45.100 0.131 0.000 1.900 23 G HN 0.245 8.525 8.290 0.099 0.070 0.645 24 G N -0.681 108.202 108.800 0.139 0.000 3.609 24 G HA2 0.247 nan 3.960 nan 0.000 0.280 24 G HA3 0.247 nan 3.960 nan 0.000 0.280 24 G C 0.231 175.034 174.900 -0.162 0.000 1.155 24 G CA -0.699 44.381 45.100 -0.033 0.000 0.876 24 G HN -0.290 8.008 8.290 0.144 0.079 0.535 25 C N -1.284 117.989 119.300 -0.046 0.000 2.411 25 C HA -0.189 nan 4.460 nan 0.000 0.279 25 C C 1.519 176.389 174.990 -0.199 0.000 1.288 25 C CA 0.917 59.852 59.018 -0.138 0.000 1.764 25 C CB -1.665 25.932 27.740 -0.240 0.000 1.974 25 C HN 0.156 8.362 8.230 0.059 0.060 0.498 26 W N 0.496 121.711 121.300 -0.142 0.000 2.358 26 W HA -0.354 nan 4.660 nan 0.000 0.303 26 W C 1.123 177.521 176.519 -0.201 0.000 1.208 26 W CA 1.605 58.825 57.345 -0.208 0.000 1.274 26 W CB -1.423 27.896 29.460 -0.234 0.000 1.138 26 W HN -0.375 7.834 8.180 0.073 0.015 0.515 27 A N 1.081 123.110 122.820 -1.319 0.000 1.897 27 A HA -0.298 nan 4.320 nan 0.000 0.215 27 A C 2.141 179.300 177.584 -0.707 0.000 1.181 27 A CA 2.713 54.028 52.037 -1.203 0.000 0.620 27 A CB -1.055 17.042 19.000 -1.506 0.000 0.821 27 A HN -0.479 6.459 8.150 -2.020 0.000 0.443 28 F N -2.057 117.556 119.950 -0.563 0.000 2.171 28 F HA -0.376 nan 4.527 nan 0.000 0.300 28 F C 1.991 177.607 175.800 -0.307 0.000 1.090 28 F CA 4.065 61.822 58.000 -0.405 0.000 1.293 28 F CB -0.243 38.527 39.000 -0.384 0.000 1.013 28 F HN -0.373 7.800 8.300 -0.213 0.000 0.486 29 S N -0.526 115.087 115.700 -0.145 0.000 2.368 29 S HA -0.392 nan 4.470 nan 0.000 0.224 29 S C 1.917 176.443 174.600 -0.124 0.000 1.029 29 S CA 3.251 61.371 58.200 -0.134 0.000 0.988 29 S CB -0.204 62.899 63.200 -0.163 0.000 0.838 29 S HN 0.021 8.226 8.310 -0.176 0.000 0.462 30 A N 2.042 124.724 122.820 -0.230 0.000 1.877 30 A HA -0.251 nan 4.320 nan 0.000 0.216 30 A C 2.150 179.716 177.584 -0.029 0.000 1.186 30 A CA 3.124 55.001 52.037 -0.267 0.000 0.620 30 A CB -0.754 17.978 19.000 -0.447 0.000 0.822 30 A HN -0.354 7.631 8.150 -0.275 0.000 0.443 31 I N -1.906 118.575 120.570 -0.147 0.000 2.179 31 I HA -0.430 nan 4.170 nan 0.000 0.242 31 I C 1.895 177.977 176.117 -0.058 0.000 1.088 31 I CA 1.529 62.756 61.300 -0.122 0.000 1.357 31 I CB -1.371 36.464 38.000 -0.274 0.000 1.051 31 I HN -0.158 7.898 8.210 -0.257 0.000 0.409 32 A N -1.383 121.402 122.820 -0.059 0.000 1.933 32 A HA -0.322 nan 4.320 nan 0.000 0.218 32 A C 2.064 179.652 177.584 0.006 0.000 1.175 32 A CA 3.559 55.585 52.037 -0.019 0.000 0.628 32 A CB -0.616 18.377 19.000 -0.010 0.000 0.814 32 A HN -0.007 8.089 8.150 -0.090 0.000 0.444 33 T N -4.280 110.304 114.554 0.050 0.000 3.014 33 T HA -0.124 nan 4.350 nan 0.000 0.263 33 T C 1.823 176.540 174.700 0.029 0.000 1.078 33 T CA 3.106 65.236 62.100 0.050 0.000 1.135 33 T CB -0.298 68.655 68.868 0.143 0.000 0.895 33 T HN -0.492 7.792 8.240 0.073 0.000 0.480 34 V N 3.312 123.272 119.914 0.077 0.000 2.358 34 V HA -0.420 nan 4.120 nan 0.000 0.246 34 V C 1.819 177.908 176.094 -0.009 0.000 1.047 34 V CA 4.386 66.704 62.300 0.031 0.000 1.035 34 V CB -1.042 30.828 31.823 0.078 0.000 0.658 34 V HN -0.197 7.990 8.190 0.127 0.080 0.452 35 E N -0.893 119.301 120.200 -0.010 0.000 2.097 35 E HA -0.441 nan 4.350 nan 0.000 0.196 35 E C 2.517 179.095 176.600 -0.037 0.000 1.000 35 E CA 3.409 59.799 56.400 -0.016 0.000 0.804 35 E CB -0.469 29.224 29.700 -0.011 0.000 0.740 35 E HN 0.338 8.696 8.360 -0.003 0.000 0.454 36 G N -0.574 108.187 108.800 -0.065 0.000 2.480 36 G HA2 -0.270 nan 3.960 nan 0.000 0.216 36 G HA3 -0.270 nan 3.960 nan 0.000 0.216 36 G C 1.122 175.912 174.900 -0.182 0.000 1.200 36 G CA 1.900 46.914 45.100 -0.142 0.000 0.782 36 G HN -0.360 7.818 8.290 -0.049 0.083 0.554 37 I N 1.615 122.090 120.570 -0.158 0.000 2.546 37 I HA -0.291 nan 4.170 nan 0.000 0.255 37 I C 0.852 176.913 176.117 -0.092 0.000 1.163 37 I CA 0.508 61.718 61.300 -0.150 0.000 1.457 37 I CB 0.062 37.985 38.000 -0.127 0.000 1.092 37 I HN -0.217 7.917 8.210 -0.127 0.000 0.434 38 N N 0.384 119.046 118.700 -0.062 0.000 2.120 38 N HA -0.414 nan 4.740 nan 0.000 0.188 38 N C 1.771 177.267 175.510 -0.022 0.000 1.024 38 N CA 3.768 56.799 53.050 -0.032 0.000 0.852 38 N CB -0.127 38.353 38.487 -0.012 0.000 1.003 38 N HN -0.131 8.199 8.380 -0.061 0.013 0.424 39 K N 0.259 120.643 120.400 -0.026 0.000 2.057 39 K HA -0.229 nan 4.320 nan 0.000 0.207 39 K C 2.648 179.247 176.600 -0.001 0.000 1.049 39 K CA 2.313 58.598 56.287 -0.004 0.000 0.931 39 K CB -0.526 31.978 32.500 0.007 0.000 0.714 39 K HN -0.468 7.759 8.250 -0.039 0.000 0.440 40 I N -0.945 119.602 120.570 -0.038 0.000 2.226 40 I HA -0.425 nan 4.170 nan 0.000 0.245 40 I C 1.694 177.812 176.117 0.001 0.000 1.100 40 I CA 3.766 65.054 61.300 -0.020 0.000 1.374 40 I CB 0.457 38.388 38.000 -0.114 0.000 1.057 40 I HN -0.509 7.651 8.210 -0.083 0.000 0.413 41 V N -4.320 115.586 119.914 -0.013 0.000 2.992 41 V HA 0.012 nan 4.120 nan 0.000 0.250 41 V C 1.332 177.433 176.094 0.013 0.000 1.090 41 V CA 2.104 64.406 62.300 0.004 0.000 1.101 41 V CB 0.666 32.488 31.823 -0.001 0.000 0.743 41 V HN -0.119 8.053 8.190 -0.031 0.000 0.468 42 T N -4.216 110.344 114.554 0.010 0.000 3.037 42 T HA 0.271 nan 4.350 nan 0.000 0.251 42 T C 1.363 176.075 174.700 0.021 0.000 1.079 42 T CA 0.090 62.201 62.100 0.017 0.000 1.067 42 T CB 1.230 70.108 68.868 0.017 0.000 0.948 42 T HN 0.278 8.520 8.240 0.003 0.000 0.496 43 G N 2.010 110.824 108.800 0.023 0.000 2.179 43 G HA2 -0.376 nan 3.960 nan 0.000 0.260 43 G HA3 -0.376 nan 3.960 nan 0.000 0.260 43 G C -1.609 173.307 174.900 0.027 0.000 0.977 43 G CA 0.472 45.590 45.100 0.030 0.000 0.641 43 G HN -0.038 8.169 8.290 0.020 0.095 0.533 44 V N 0.989 120.916 119.914 0.021 0.000 2.487 44 V HA 0.263 nan 4.120 nan 0.000 0.298 44 V C -1.243 174.861 176.094 0.017 0.000 1.028 44 V CA -0.905 61.406 62.300 0.018 0.000 0.860 44 V CB 1.831 33.662 31.823 0.013 0.000 0.991 44 V HN -0.624 7.517 8.190 0.019 0.061 0.427 45 L N 6.743 127.979 121.223 0.021 0.000 2.260 45 L HA 0.241 nan 4.340 nan 0.000 0.289 45 L C -0.886 175.993 176.870 0.014 0.000 1.057 45 L CA -0.131 54.721 54.840 0.020 0.000 0.811 45 L CB 0.534 42.612 42.059 0.032 0.000 1.184 45 L HN 0.202 8.446 8.230 0.023 0.000 0.429 46 I N 5.866 126.442 120.570 0.011 0.000 2.465 46 I HA 0.142 nan 4.170 nan 0.000 0.291 46 I C -1.402 174.719 176.117 0.007 0.000 1.014 46 I CA -1.502 59.802 61.300 0.006 0.000 1.093 46 I CB 2.323 40.327 38.000 0.007 0.000 1.267 46 I HN -0.088 8.129 8.210 0.011 0.000 0.431 47 S N 5.435 121.138 115.700 0.005 0.000 2.528 47 S HA 0.095 nan 4.470 nan 0.000 0.277 47 S C -0.549 174.046 174.600 -0.007 0.000 1.297 47 S CA -0.203 57.995 58.200 -0.003 0.000 1.052 47 S CB 0.492 63.694 63.200 0.002 0.000 0.917 47 S HN 0.107 8.420 8.310 0.005 0.000 0.492 48 L N 5.643 126.847 121.223 -0.033 0.000 2.304 48 L HA 0.555 nan 4.340 nan 0.000 0.268 48 L C -1.046 175.765 176.870 -0.099 0.000 1.010 48 L CA -1.889 52.931 54.840 -0.034 0.000 0.813 48 L CB 2.643 44.687 42.059 -0.024 0.000 1.315 48 L HN 0.450 8.998 8.230 -0.051 -0.349 0.445 49 S N 0.060 115.707 115.700 -0.089 0.000 2.400 49 S HA 0.003 nan 4.470 nan 0.000 0.295 49 S C 0.450 174.862 174.600 -0.313 0.000 1.113 49 S CA -0.808 57.292 58.200 -0.166 0.000 1.064 49 S CB 0.227 63.358 63.200 -0.115 0.000 0.990 49 S HN -0.193 8.096 8.310 -0.034 0.000 0.502 50 E N 8.376 128.305 120.200 -0.451 0.000 2.106 50 E HA -0.282 nan 4.350 nan 0.000 0.192 50 E C 1.645 177.971 176.600 -0.458 0.000 0.984 50 E CA 3.447 59.462 56.400 -0.641 0.000 0.806 50 E CB -0.200 28.779 29.700 -1.200 0.000 0.750 50 E HN 0.387 8.484 8.360 -0.438 0.000 0.458 51 Q N -1.050 118.572 119.800 -0.298 0.000 2.170 51 Q HA -0.314 nan 4.340 nan 0.000 0.203 51 Q C 1.954 177.579 176.000 -0.625 0.000 0.976 51 Q CA 2.862 58.497 55.803 -0.279 0.000 0.858 51 Q CB -0.395 28.263 28.738 -0.132 0.000 0.907 51 Q HN 0.205 8.333 8.270 -0.237 0.000 0.433 52 E N 0.014 119.665 120.200 -0.916 0.000 2.106 52 E HA -0.276 nan 4.350 nan 0.000 0.192 52 E C 2.311 178.545 176.600 -0.609 0.000 0.984 52 E CA 3.406 59.247 56.400 -0.931 0.000 0.806 52 E CB -0.320 29.020 29.700 -0.601 0.000 0.750 52 E HN -0.440 7.448 8.360 -0.753 0.019 0.458 53 L N -1.807 119.107 121.223 -0.516 0.000 2.056 53 L HA -0.288 nan 4.340 nan 0.000 0.207 53 L C 2.665 179.399 176.870 -0.227 0.000 1.078 53 L CA 2.699 57.259 54.840 -0.467 0.000 0.749 53 L CB -0.203 41.624 42.059 -0.387 0.000 0.901 53 L HN -0.831 7.031 8.230 -0.475 0.083 0.433 54 I N -0.727 119.710 120.570 -0.222 0.000 2.179 54 I HA -0.597 nan 4.170 nan 0.000 0.242 54 I C 1.153 177.256 176.117 -0.023 0.000 1.088 54 I CA 4.059 65.357 61.300 -0.005 0.000 1.357 54 I CB -0.110 37.871 38.000 -0.031 0.000 1.051 54 I HN -0.143 7.863 8.210 -0.340 0.000 0.409 55 D N -2.344 117.986 120.400 -0.116 0.000 2.137 55 D HA -0.052 nan 4.640 nan 0.000 0.202 55 D C 1.869 178.128 176.300 -0.068 0.000 0.970 55 D CA 2.775 56.745 54.000 -0.049 0.000 0.837 55 D CB 0.464 41.282 40.800 0.029 0.000 0.981 55 D HN -0.097 8.145 8.370 -0.213 0.000 0.475 56 c N -3.451 115.029 118.600 -0.201 0.000 2.912 56 c HA 0.259 nan 4.570 nan 0.000 0.274 56 c C 1.176 175.061 174.090 -0.341 0.000 1.248 56 c CA 0.169 56.379 56.329 -0.199 0.000 1.694 56 c CB 0.429 42.855 42.510 -0.139 0.000 2.024 56 c HN -0.027 7.912 8.230 -0.310 0.105 0.605 57 G N -0.598 107.903 108.800 -0.499 0.000 3.609 57 G HA2 0.191 nan 3.960 nan 0.000 0.280 57 G HA3 0.191 nan 3.960 nan 0.000 0.280 57 G C -1.615 173.237 174.900 -0.081 0.000 1.155 57 G CA -0.496 44.391 45.100 -0.354 0.000 0.876 57 G HN -0.381 7.575 8.290 -0.415 0.084 0.535 58 R N -0.481 119.987 120.500 -0.054 0.000 2.449 58 R HA 0.000 nan 4.340 nan 0.000 0.296 58 R C -0.532 175.744 176.300 -0.039 0.000 1.047 58 R CA 1.218 57.284 56.100 -0.056 0.000 1.018 58 R CB 0.267 30.549 30.300 -0.030 0.000 0.962 58 R HN -0.466 7.707 8.270 -0.056 0.063 0.428 59 T N 6.410 120.918 114.554 -0.076 0.000 3.159 59 T HA 0.210 nan 4.350 nan 0.000 0.343 59 T C -0.848 173.806 174.700 -0.075 0.000 1.364 59 T CA -0.235 61.836 62.100 -0.048 0.000 1.102 59 T CB 1.157 70.015 68.868 -0.017 0.000 1.263 59 T HN 0.097 8.257 8.240 -0.135 0.000 0.477 60 Q N 5.996 125.763 119.800 -0.055 0.000 2.398 60 Q HA -0.525 nan 4.340 nan 0.000 0.434 60 Q C 0.293 176.255 176.000 -0.064 0.000 0.559 60 Q CA 3.075 58.842 55.803 -0.060 0.000 0.984 60 Q CB -0.812 27.882 28.738 -0.074 0.000 2.232 60 Q HN 0.563 8.809 8.270 -0.039 0.000 0.978 61 N N -1.583 117.081 118.700 -0.060 0.000 2.251 61 N HA 0.207 nan 4.740 nan 0.000 0.217 61 N C -0.729 174.746 175.510 -0.058 0.000 1.124 61 N CA -0.340 52.702 53.050 -0.012 0.000 0.843 61 N CB 0.663 39.197 38.487 0.079 0.000 1.024 61 N HN 0.260 8.593 8.380 -0.077 0.000 0.501 62 T N 3.936 118.378 114.554 -0.186 0.000 2.781 62 T HA 0.216 nan 4.350 nan 0.000 0.305 62 T C -1.459 173.029 174.700 -0.353 0.000 1.001 62 T CA 0.437 62.246 62.100 -0.483 0.000 0.950 62 T CB -0.030 68.437 68.868 -0.669 0.000 0.955 62 T HN 0.153 8.236 8.240 -0.150 0.067 0.471 63 R N 7.815 128.142 120.500 -0.287 0.000 2.782 63 R HA 0.353 nan 4.340 nan 0.000 0.293 63 R C -0.321 175.988 176.300 0.016 0.000 1.333 63 R CA -1.390 54.647 56.100 -0.104 0.000 1.479 63 R CB 0.634 30.891 30.300 -0.073 0.000 1.306 63 R HN 0.603 8.649 8.270 -0.373 0.000 0.654 64 G N 0.940 109.826 108.800 0.143 0.000 2.622 64 G HA2 -0.473 nan 3.960 nan 0.000 0.307 64 G HA3 -0.473 nan 3.960 nan 0.000 0.307 64 G C 0.726 175.831 174.900 0.342 0.000 1.226 64 G CA 1.248 46.529 45.100 0.302 0.000 0.997 64 G HN -0.221 8.118 8.290 0.081 0.000 0.551 65 c N 4.419 123.134 118.600 0.192 0.000 2.449 65 c HA -0.177 nan 4.570 nan 0.000 0.283 65 c C 2.062 176.230 174.090 0.130 0.000 1.453 65 c CA 2.022 58.447 56.329 0.161 0.000 1.779 65 c CB -1.530 41.035 42.510 0.091 0.000 1.779 65 c HN 0.049 8.679 8.230 0.140 -0.316 0.546 66 N N -0.644 118.117 118.700 0.101 0.000 2.449 66 N HA -0.078 nan 4.740 nan 0.000 0.191 66 N C -0.088 175.440 175.510 0.030 0.000 1.161 66 N CA 0.867 53.946 53.050 0.049 0.000 0.863 66 N CB 0.230 38.725 38.487 0.014 0.000 0.980 66 N HN -0.361 8.027 8.380 0.101 0.053 0.458 67 G N -1.257 107.599 108.800 0.094 0.000 2.619 67 G HA2 -0.242 nan 3.960 nan 0.000 0.686 67 G HA3 -0.242 nan 3.960 nan 0.000 0.686 67 G C -2.599 172.089 174.900 -0.353 0.000 1.256 67 G CA -0.312 44.788 45.100 0.001 0.000 0.826 67 G HN -0.496 7.857 8.290 0.224 0.072 0.619 68 G N -0.326 108.062 108.800 -0.687 0.000 2.348 68 G HA2 0.448 nan 3.960 nan 0.000 0.296 68 G HA3 0.448 nan 3.960 nan 0.000 0.296 68 G C -2.086 172.177 174.900 -1.062 0.000 1.258 68 G CA 0.070 44.470 45.100 -1.167 0.000 0.868 68 G HN -0.158 7.872 8.290 -0.434 0.000 0.488 69 Y N -1.956 118.000 120.300 -0.573 0.000 2.425 69 Y HA 0.308 nan 4.550 nan 0.000 0.344 69 Y C 0.610 176.421 175.900 -0.149 0.000 0.969 69 Y CA -1.025 56.927 58.100 -0.246 0.000 1.052 69 Y CB 3.254 41.574 38.460 -0.233 0.000 1.215 69 Y HN -0.028 7.793 8.280 -0.766 0.000 0.451 70 I N 2.074 122.634 120.570 -0.016 0.000 2.194 70 I HA -0.524 nan 4.170 nan 0.000 0.246 70 I C 1.439 177.239 176.117 -0.529 0.000 1.093 70 I CA 4.157 65.323 61.300 -0.223 0.000 1.355 70 I CB -0.336 37.515 38.000 -0.247 0.000 1.046 70 I HN 0.503 8.712 8.210 -0.003 0.000 0.413 71 T N -5.134 109.200 114.554 -0.367 0.000 2.915 71 T HA -0.185 nan 4.350 nan 0.000 0.269 71 T C 1.983 176.482 174.700 -0.335 0.000 1.071 71 T CA 3.504 65.307 62.100 -0.495 0.000 1.132 71 T CB -1.327 67.349 68.868 -0.320 0.000 0.878 71 T HN 0.063 8.198 8.240 -0.163 0.008 0.479 72 D N 2.253 122.555 120.400 -0.164 0.000 2.224 72 D HA -0.087 nan 4.640 nan 0.000 0.205 72 D C 1.982 178.289 176.300 0.012 0.000 0.965 72 D CA 2.997 56.948 54.000 -0.081 0.000 0.852 72 D CB -0.581 40.136 40.800 -0.139 0.000 0.947 72 D HN -0.298 7.892 8.370 -0.117 0.110 0.494 73 G N -0.025 108.780 108.800 0.008 0.000 2.404 73 G HA2 -0.252 nan 3.960 nan 0.000 0.215 73 G HA3 -0.252 nan 3.960 nan 0.000 0.215 73 G C 1.438 176.377 174.900 0.064 0.000 1.174 73 G CA 1.948 47.111 45.100 0.104 0.000 0.780 73 G HN -0.362 7.769 8.290 -0.067 0.119 0.537 74 F N 1.189 121.115 119.950 -0.040 0.000 2.134 74 F HA -0.217 nan 4.527 nan 0.000 0.299 74 F C 2.032 177.828 175.800 -0.007 0.000 1.097 74 F CA 1.611 59.563 58.000 -0.080 0.000 1.264 74 F CB -0.777 38.055 39.000 -0.280 0.000 1.001 74 F HN -0.604 7.346 8.300 -0.583 0.000 0.479 75 Q N -0.414 119.481 119.800 0.158 0.000 2.167 75 Q HA -0.320 nan 4.340 nan 0.000 0.202 75 Q C 2.111 178.196 176.000 0.142 0.000 0.970 75 Q CA 2.490 58.395 55.803 0.169 0.000 0.855 75 Q CB -0.693 28.130 28.738 0.143 0.000 0.911 75 Q HN -0.035 8.185 8.270 0.040 0.074 0.438 76 F N 1.159 121.143 119.950 0.057 0.000 2.134 76 F HA -0.333 nan 4.527 nan 0.000 0.299 76 F C 1.429 177.259 175.800 0.050 0.000 1.097 76 F CA 3.591 61.621 58.000 0.049 0.000 1.264 76 F CB 0.085 39.117 39.000 0.054 0.000 1.001 76 F HN -0.295 8.179 8.300 0.290 0.000 0.479 77 I N -0.919 119.669 120.570 0.031 0.000 2.315 77 I HA -0.609 nan 4.170 nan 0.000 0.248 77 I C 1.838 177.876 176.117 -0.132 0.000 1.117 77 I CA 4.211 65.465 61.300 -0.077 0.000 1.404 77 I CB -0.166 37.893 38.000 0.098 0.000 1.071 77 I HN -0.747 7.602 8.210 0.232 0.000 0.419 78 I N -0.140 120.403 120.570 -0.045 0.000 2.142 78 I HA -0.601 nan 4.170 nan 0.000 0.240 78 I C 2.604 178.664 176.117 -0.096 0.000 1.078 78 I CA 4.452 65.727 61.300 -0.041 0.000 1.343 78 I CB -0.291 37.730 38.000 0.036 0.000 1.046 78 I HN -0.163 8.066 8.210 0.032 0.000 0.405 79 N N 0.042 118.668 118.700 -0.123 0.000 2.244 79 N HA -0.195 nan 4.740 nan 0.000 0.183 79 N C 1.448 176.827 175.510 -0.217 0.000 1.016 79 N CA 2.524 55.494 53.050 -0.133 0.000 0.866 79 N CB -0.491 37.943 38.487 -0.089 0.000 0.980 79 N HN 0.073 8.389 8.380 -0.106 0.000 0.430 80 N N -1.423 117.029 118.700 -0.413 0.000 2.457 80 N HA -0.021 nan 4.740 nan 0.000 0.180 80 N C -0.114 175.252 175.510 -0.240 0.000 1.050 80 N CA 0.250 53.042 53.050 -0.430 0.000 0.906 80 N CB 0.756 38.720 38.487 -0.872 0.000 0.968 80 N HN -0.033 8.013 8.380 -0.521 0.022 0.445 81 G N -3.402 105.287 108.800 -0.186 0.000 2.143 81 G HA2 -0.372 nan 3.960 nan 0.000 0.249 81 G HA3 -0.372 nan 3.960 nan 0.000 0.249 81 G C -0.772 174.063 174.900 -0.108 0.000 0.981 81 G CA 0.266 45.296 45.100 -0.117 0.000 0.665 81 G HN -0.430 7.581 8.290 -0.196 0.161 0.528 82 G N -2.096 106.627 108.800 -0.128 0.000 2.368 82 G HA2 -0.072 nan 3.960 nan 0.000 0.302 82 G HA3 -0.072 nan 3.960 nan 0.000 0.302 82 G C -2.326 172.552 174.900 -0.037 0.000 1.329 82 G CA -0.200 44.856 45.100 -0.073 0.000 0.935 82 G HN -0.497 7.641 8.290 -0.190 0.038 0.590 83 I N -1.010 119.573 120.570 0.023 0.000 2.894 83 I HA 0.337 nan 4.170 nan 0.000 0.302 83 I C -2.396 173.783 176.117 0.103 0.000 1.188 83 I CA -2.377 58.978 61.300 0.092 0.000 1.014 83 I CB 4.528 42.591 38.000 0.105 0.000 1.242 83 I HN 0.250 8.469 8.210 0.015 0.000 0.430 84 N N 4.931 123.718 118.700 0.146 0.000 2.447 84 N HA 0.425 nan 4.740 nan 0.000 0.271 84 N C -1.391 174.237 175.510 0.195 0.000 1.226 84 N CA -1.673 51.510 53.050 0.221 0.000 0.980 84 N CB 2.642 41.282 38.487 0.255 0.000 1.206 84 N HN -0.023 8.748 8.380 0.156 -0.298 0.558 85 T N -3.926 110.762 114.554 0.224 0.000 2.874 85 T HA 0.201 nan 4.350 nan 0.000 0.281 85 T C 0.845 175.603 174.700 0.097 0.000 0.994 85 T CA -0.651 61.522 62.100 0.120 0.000 1.015 85 T CB 1.920 70.830 68.868 0.070 0.000 1.028 85 T HN -0.214 8.213 8.240 0.311 0.000 0.523 86 E N 3.826 124.054 120.200 0.047 0.000 2.077 86 E HA -0.389 nan 4.350 nan 0.000 0.193 86 E C 0.512 177.156 176.600 0.074 0.000 0.989 86 E CA 3.154 59.578 56.400 0.040 0.000 0.800 86 E CB -0.147 29.558 29.700 0.009 0.000 0.746 86 E HN 0.442 8.713 8.360 0.029 0.106 0.452 87 E N -3.166 117.069 120.200 0.058 0.000 2.150 87 E HA -0.186 nan 4.350 nan 0.000 0.193 87 E C 1.723 178.367 176.600 0.073 0.000 0.985 87 E CA 2.045 58.478 56.400 0.055 0.000 0.814 87 E CB -0.593 29.123 29.700 0.027 0.000 0.752 87 E HN 0.310 8.696 8.360 0.043 0.000 0.466 88 N N -2.455 116.303 118.700 0.098 0.000 2.354 88 N HA -0.092 nan 4.740 nan 0.000 0.179 88 N C -0.414 175.183 175.510 0.144 0.000 1.021 88 N CA 1.260 54.377 53.050 0.113 0.000 0.887 88 N CB 1.238 39.820 38.487 0.158 0.000 0.974 88 N HN -0.405 8.035 8.380 0.100 0.000 0.437 89 Y N 1.086 121.413 120.300 0.045 0.000 2.592 89 Y HA 0.370 nan 4.550 nan 0.000 0.354 89 Y C -3.060 172.859 175.900 0.032 0.000 1.063 89 Y CA -4.065 54.056 58.100 0.035 0.000 1.205 89 Y CB 1.050 39.532 38.460 0.036 0.000 1.106 89 Y HN -0.342 8.080 8.280 0.238 0.000 0.649 90 P HA 0.045 nan 4.420 nan 0.000 0.274 90 P C -1.835 175.588 177.300 0.205 0.000 1.237 90 P CA -0.887 62.325 63.100 0.186 0.000 0.793 90 P CB 1.043 32.820 31.700 0.128 0.000 0.977 91 Y N 1.420 121.742 120.300 0.037 0.000 2.402 91 Y HA -0.202 nan 4.550 nan 0.000 0.333 91 Y C 0.501 176.432 175.900 0.051 0.000 1.076 91 Y CA 0.730 58.845 58.100 0.024 0.000 1.299 91 Y CB 0.690 39.174 38.460 0.041 0.000 1.197 91 Y HN -0.353 8.204 8.280 0.263 -0.119 0.517 92 T N 3.406 117.691 114.554 -0.448 0.000 2.985 92 T HA 0.141 nan 4.350 nan 0.000 0.254 92 T C 0.128 174.481 174.700 -0.579 0.000 1.021 92 T CA -0.706 61.170 62.100 -0.373 0.000 0.957 92 T CB 0.779 69.547 68.868 -0.166 0.000 1.047 92 T HN 0.666 9.022 8.240 -0.415 -0.365 0.511 93 A N 1.373 123.492 122.820 -1.167 0.000 2.872 93 A HA -0.408 nan 4.320 nan 0.000 0.273 93 A C -1.306 176.127 177.584 -0.253 0.000 1.442 93 A CA 1.454 53.080 52.037 -0.685 0.000 0.801 93 A CB -1.200 17.595 19.000 -0.342 0.000 1.031 93 A HN -0.301 6.812 8.150 -1.968 -0.144 0.582 94 Q N -2.885 116.785 119.800 -0.216 0.000 2.397 94 Q HA 0.157 nan 4.340 nan 0.000 0.275 94 Q C -1.424 174.549 176.000 -0.045 0.000 1.090 94 Q CA -2.101 53.645 55.803 -0.094 0.000 0.809 94 Q CB 2.899 31.590 28.738 -0.078 0.000 1.362 94 Q HN -0.623 7.453 8.270 -0.299 0.015 0.431 95 D N 2.112 122.506 120.400 -0.009 0.000 2.339 95 D HA 0.009 nan 4.640 nan 0.000 0.256 95 D C -0.438 175.866 176.300 0.008 0.000 1.214 95 D CA 0.876 54.883 54.000 0.011 0.000 0.877 95 D CB 0.288 41.100 40.800 0.020 0.000 1.111 95 D HN 0.143 8.509 8.370 -0.008 0.000 0.478 96 G N 3.199 112.010 108.800 0.020 0.000 2.788 96 G HA2 0.138 nan 3.960 nan 0.000 0.293 96 G HA3 0.138 nan 3.960 nan 0.000 0.293 96 G C -1.559 173.367 174.900 0.044 0.000 1.305 96 G CA -0.868 44.251 45.100 0.032 0.000 1.005 96 G HN -0.397 8.128 8.290 0.022 -0.221 0.496 97 E N -0.966 119.261 120.200 0.044 0.000 2.344 97 E HA -0.079 nan 4.350 nan 0.000 0.270 97 E C -0.392 176.257 176.600 0.082 0.000 1.021 97 E CA 0.100 56.529 56.400 0.047 0.000 0.887 97 E CB 0.892 30.610 29.700 0.030 0.000 0.997 97 E HN 0.061 8.442 8.360 0.035 0.000 0.429 98 c N 5.305 123.957 118.600 0.087 0.000 2.592 98 c HA -0.133 nan 4.570 nan 0.000 0.408 98 c C 0.386 174.550 174.090 0.123 0.000 1.436 98 c CA -0.399 56.013 56.329 0.138 0.000 1.595 98 c CB -0.272 42.301 42.510 0.106 0.000 2.487 98 c HN 0.404 8.672 8.230 0.064 0.000 0.610 99 N N 9.416 128.205 118.700 0.148 0.000 2.402 99 N HA 0.045 nan 4.740 nan 0.000 0.252 99 N C 0.785 176.318 175.510 0.039 0.000 1.118 99 N CA 0.183 53.221 53.050 -0.021 0.000 0.945 99 N CB 0.488 38.783 38.487 -0.320 0.000 1.147 99 N HN -0.009 8.581 8.380 0.350 0.000 0.495 100 V N 5.752 125.689 119.914 0.039 0.000 2.427 100 V HA -0.408 nan 4.120 nan 0.000 0.248 100 V C 1.046 177.161 176.094 0.035 0.000 1.051 100 V CA 3.614 65.948 62.300 0.056 0.000 1.048 100 V CB -0.332 31.515 31.823 0.042 0.000 0.666 100 V HN 0.376 8.581 8.190 0.024 0.000 0.456 101 D N -0.565 119.835 120.400 -0.000 0.000 2.144 101 D HA -0.256 nan 4.640 nan 0.000 0.199 101 D C 2.230 178.528 176.300 -0.003 0.000 0.984 101 D CA 2.676 56.671 54.000 -0.008 0.000 0.834 101 D CB -0.563 40.222 40.800 -0.025 0.000 0.955 101 D HN -0.306 8.131 8.370 -0.015 -0.076 0.465 102 L N -2.318 118.888 121.223 -0.029 0.000 2.240 102 L HA -0.238 nan 4.340 nan 0.000 0.211 102 L C 2.157 179.121 176.870 0.156 0.000 1.106 102 L CA 2.181 57.025 54.840 0.007 0.000 0.793 102 L CB -0.081 41.841 42.059 -0.227 0.000 0.927 102 L HN -0.566 7.870 8.230 -0.075 -0.251 0.446 103 Q N -0.150 119.762 119.800 0.187 0.000 2.167 103 Q HA -0.240 nan 4.340 nan 0.000 0.202 103 Q C 1.639 177.711 176.000 0.119 0.000 0.970 103 Q CA 2.542 58.488 55.803 0.237 0.000 0.855 103 Q CB 0.273 29.166 28.738 0.258 0.000 0.911 103 Q HN 0.003 8.237 8.270 0.134 0.117 0.438 104 N N -2.900 115.835 118.700 0.058 0.000 2.457 104 N HA -0.053 nan 4.740 nan 0.000 0.180 104 N C -0.813 174.668 175.510 -0.048 0.000 1.050 104 N CA 1.110 54.162 53.050 0.003 0.000 0.906 104 N CB 0.341 38.828 38.487 0.000 0.000 0.968 104 N HN -0.371 7.934 8.380 0.060 0.110 0.445 105 E N 1.296 121.466 120.200 -0.050 0.000 2.105 105 E HA -0.028 nan 4.350 nan 0.000 0.285 105 E C -1.667 174.770 176.600 -0.271 0.000 1.055 105 E CA -0.392 55.911 56.400 -0.162 0.000 0.843 105 E CB 0.164 29.832 29.700 -0.054 0.000 1.067 105 E HN -0.896 7.314 8.360 0.005 0.154 0.398 106 K N 4.044 124.170 120.400 -0.457 0.000 2.376 106 K HA 0.272 nan 4.320 nan 0.000 0.257 106 K C -1.024 175.217 176.600 -0.598 0.000 0.939 106 K CA -0.790 55.279 56.287 -0.363 0.000 0.809 106 K CB 1.792 34.179 32.500 -0.187 0.000 1.121 106 K HN 0.263 8.220 8.250 -0.488 0.000 0.425 107 Y N 1.006 121.321 120.300 0.025 0.000 2.512 107 Y HA 0.241 nan 4.550 nan 0.000 0.268 107 Y C -0.113 175.793 175.900 0.011 0.000 1.102 107 Y CA 0.482 58.593 58.100 0.018 0.000 1.261 107 Y CB 2.050 40.523 38.460 0.022 0.000 1.250 107 Y HN 0.334 8.596 8.280 -0.029 0.000 0.506 108 V N -0.210 119.780 119.914 0.126 0.000 2.604 108 V HA 0.314 nan 4.120 nan 0.000 0.305 108 V C -1.700 174.408 176.094 0.024 0.000 1.043 108 V CA -0.935 61.408 62.300 0.071 0.000 0.888 108 V CB 2.696 34.560 31.823 0.068 0.000 0.995 108 V HN -0.639 7.617 8.190 0.110 0.000 0.429 109 T N 0.464 115.020 114.554 0.003 0.000 2.916 109 T HA 0.531 nan 4.350 nan 0.000 0.292 109 T C -1.818 172.858 174.700 -0.041 0.000 1.055 109 T CA -1.810 60.276 62.100 -0.022 0.000 1.009 109 T CB 2.163 71.014 68.868 -0.029 0.000 1.118 109 T HN 0.108 8.353 8.240 0.007 0.000 0.497 110 I N -4.305 116.230 120.570 -0.059 0.000 3.108 110 I HA 0.673 nan 4.170 nan 0.000 0.312 110 I C -1.478 174.557 176.117 -0.137 0.000 1.095 110 I CA -2.206 59.029 61.300 -0.108 0.000 1.000 110 I CB 3.393 41.330 38.000 -0.105 0.000 1.229 110 I HN -0.119 8.062 8.210 -0.049 0.000 0.454 111 D N -0.253 119.997 120.400 -0.249 0.000 2.431 111 D HA 0.218 nan 4.640 nan 0.000 0.235 111 D C -0.160 176.022 176.300 -0.196 0.000 0.980 111 D CA 1.677 55.513 54.000 -0.273 0.000 0.912 111 D CB 1.981 42.398 40.800 -0.639 0.000 1.056 111 D HN 0.414 8.592 8.370 -0.320 0.000 0.494 112 T N -2.048 112.369 114.554 -0.229 0.000 2.649 112 T HA 0.335 nan 4.350 nan 0.000 0.305 112 T C -2.980 171.643 174.700 -0.129 0.000 1.409 112 T CA -0.404 61.611 62.100 -0.142 0.000 1.021 112 T CB 2.009 70.781 68.868 -0.159 0.000 1.726 112 T HN -0.421 7.635 8.240 -0.307 0.000 0.475 113 Y N -2.948 117.207 120.300 -0.241 0.000 2.615 113 Y HA 0.831 nan 4.550 nan 0.000 0.341 113 Y C -2.274 173.419 175.900 -0.345 0.000 1.089 113 Y CA -1.957 55.910 58.100 -0.388 0.000 1.049 113 Y CB 3.021 41.229 38.460 -0.420 0.000 1.296 113 Y HN -0.038 8.000 8.280 -0.405 0.000 0.470 114 E N -0.928 118.988 120.200 -0.472 0.000 2.317 114 E HA 0.296 nan 4.350 nan 0.000 0.270 114 E C -1.415 174.979 176.600 -0.343 0.000 0.885 114 E CA -2.054 54.041 56.400 -0.509 0.000 0.760 114 E CB 4.317 33.629 29.700 -0.647 0.000 1.227 114 E HN 0.295 8.290 8.360 -0.609 0.000 0.434 115 N N 0.207 118.837 118.700 -0.117 0.000 2.438 115 N HA 0.327 nan 4.740 nan 0.000 0.282 115 N C 0.202 175.749 175.510 0.063 0.000 1.037 115 N CA -0.420 52.650 53.050 0.033 0.000 0.942 115 N CB 1.102 39.649 38.487 0.099 0.000 1.136 115 N HN 0.194 8.498 8.380 -0.127 0.000 0.481 116 V N 5.173 125.175 119.914 0.148 0.000 2.614 116 V HA 0.113 nan 4.120 nan 0.000 0.291 116 V C -1.117 175.068 176.094 0.152 0.000 1.049 116 V CA -2.055 60.357 62.300 0.188 0.000 1.038 116 V CB -0.178 31.764 31.823 0.198 0.000 0.980 116 V HN -0.049 8.130 8.190 0.159 0.106 0.481 117 P HA -0.083 nan 4.420 nan 0.000 0.257 117 P C -1.869 175.480 177.300 0.082 0.000 1.162 117 P CA 0.164 63.311 63.100 0.078 0.000 0.762 117 P CB 0.096 31.819 31.700 0.039 0.000 0.753 118 Y N -0.306 120.031 120.300 0.062 0.000 2.357 118 Y HA -0.205 nan 4.550 nan 0.000 0.340 118 Y C -0.477 175.461 175.900 0.063 0.000 1.260 118 Y CA -0.771 57.363 58.100 0.057 0.000 1.425 118 Y CB 0.421 38.910 38.460 0.048 0.000 1.326 118 Y HN -0.208 8.203 8.280 0.217 0.000 0.580 119 N N -0.372 118.433 118.700 0.175 0.000 2.725 119 N HA -0.473 nan 4.740 nan 0.000 0.251 119 N C -1.473 174.062 175.510 0.043 0.000 1.031 119 N CA 1.069 54.182 53.050 0.105 0.000 0.720 119 N CB -1.869 36.679 38.487 0.102 0.000 0.930 119 N HN 0.432 8.874 8.380 0.257 0.093 0.543 120 N N -1.320 117.425 118.700 0.075 0.000 2.710 120 N HA 0.177 nan 4.740 nan 0.000 0.244 120 N C -0.485 175.117 175.510 0.153 0.000 1.321 120 N CA -0.659 52.449 53.050 0.097 0.000 0.758 120 N CB 1.204 39.727 38.487 0.059 0.000 1.284 120 N HN -0.429 8.009 8.380 0.096 0.000 0.530 121 E N 5.007 125.329 120.200 0.204 0.000 2.204 121 E HA -0.337 nan 4.350 nan 0.000 0.195 121 E C 0.862 177.626 176.600 0.273 0.000 0.990 121 E CA 3.104 59.683 56.400 0.299 0.000 0.821 121 E CB -0.190 29.726 29.700 0.359 0.000 0.750 121 E HN 0.551 9.024 8.360 0.187 0.000 0.477 122 W N -0.100 121.249 121.300 0.081 0.000 2.381 122 W HA -0.304 nan 4.660 nan 0.000 0.301 122 W C 0.882 177.433 176.519 0.053 0.000 1.205 122 W CA 2.578 59.943 57.345 0.032 0.000 1.285 122 W CB 0.289 29.754 29.460 0.007 0.000 1.133 122 W HN -0.418 7.951 8.180 0.352 0.022 0.521 123 A N -1.178 121.658 122.820 0.027 0.000 1.969 123 A HA -0.291 nan 4.320 nan 0.000 0.218 123 A C 1.851 179.402 177.584 -0.054 0.000 1.169 123 A CA 2.796 54.813 52.037 -0.034 0.000 0.635 123 A CB -0.932 18.116 19.000 0.081 0.000 0.810 123 A HN -0.403 8.132 8.150 0.185 -0.274 0.445 124 L N -0.859 120.369 121.223 0.007 0.000 2.056 124 L HA -0.320 nan 4.340 nan 0.000 0.207 124 L C 1.459 178.339 176.870 0.018 0.000 1.078 124 L CA 2.795 57.634 54.840 -0.001 0.000 0.749 124 L CB -0.421 41.611 42.059 -0.045 0.000 0.901 124 L HN -0.215 7.957 8.230 0.062 0.096 0.433 125 Q N -1.382 118.443 119.800 0.042 0.000 2.084 125 Q HA -0.423 nan 4.340 nan 0.000 0.202 125 Q C 2.331 178.133 176.000 -0.329 0.000 0.978 125 Q CA 3.650 59.347 55.803 -0.177 0.000 0.844 125 Q CB -0.095 28.274 28.738 -0.615 0.000 0.898 125 Q HN 0.215 8.497 8.270 0.020 0.000 0.426 126 T N 1.276 115.543 114.554 -0.478 0.000 2.708 126 T HA -0.333 nan 4.350 nan 0.000 0.266 126 T C 1.778 176.292 174.700 -0.309 0.000 1.037 126 T CA 4.403 66.253 62.100 -0.418 0.000 1.146 126 T CB -0.485 68.188 68.868 -0.324 0.000 0.865 126 T HN -0.420 7.481 8.240 -0.565 0.000 0.435 127 A N 0.462 123.188 122.820 -0.158 0.000 1.930 127 A HA -0.163 nan 4.320 nan 0.000 0.217 127 A C 1.956 179.444 177.584 -0.161 0.000 1.175 127 A CA 2.892 54.834 52.037 -0.159 0.000 0.627 127 A CB -0.639 18.264 19.000 -0.162 0.000 0.815 127 A HN -0.401 7.669 8.150 -0.132 0.000 0.443 128 V N -2.374 117.521 119.914 -0.032 0.000 2.626 128 V HA -0.431 nan 4.120 nan 0.000 0.252 128 V C 1.896 178.138 176.094 0.246 0.000 1.067 128 V CA 4.246 66.643 62.300 0.162 0.000 1.081 128 V CB -1.154 30.882 31.823 0.354 0.000 0.686 128 V HN 0.045 8.221 8.190 -0.023 0.000 0.468 129 T N 2.375 116.925 114.554 -0.007 0.000 2.833 129 T HA -0.209 nan 4.350 nan 0.000 0.269 129 T C 0.935 175.578 174.700 -0.095 0.000 1.054 129 T CA 4.176 66.171 62.100 -0.175 0.000 1.135 129 T CB -0.521 68.052 68.868 -0.492 0.000 0.869 129 T HN -0.193 7.958 8.240 -0.110 0.023 0.466 130 Y N -1.384 119.049 120.300 0.221 0.000 2.509 130 Y HA 0.107 nan 4.550 nan 0.000 0.270 130 Y C -0.210 175.704 175.900 0.023 0.000 1.103 130 Y CA -0.133 58.069 58.100 0.170 0.000 1.278 130 Y CB 0.862 39.307 38.460 -0.026 0.000 1.087 130 Y HN -0.538 7.415 8.280 -0.317 0.136 0.542 131 Q N -4.042 115.727 119.800 -0.052 0.000 2.776 131 Q HA 0.289 nan 4.340 nan 0.000 0.289 131 Q C -2.704 172.977 176.000 -0.532 0.000 0.912 131 Q CA -2.773 52.618 55.803 -0.686 0.000 0.789 131 Q CB 0.328 28.805 28.738 -0.434 0.000 1.498 131 Q HN -0.597 7.635 8.270 0.098 0.096 0.408 132 P HA -0.043 nan 4.420 nan 0.000 0.266 132 P C -1.300 175.948 177.300 -0.086 0.000 1.195 132 P CA 0.082 63.053 63.100 -0.215 0.000 0.768 132 P CB 0.305 31.900 31.700 -0.175 0.000 0.838 133 V N 3.703 123.619 119.914 0.004 0.000 2.680 133 V HA 0.251 nan 4.120 nan 0.000 0.309 133 V C -0.685 175.451 176.094 0.070 0.000 1.052 133 V CA -1.657 60.682 62.300 0.064 0.000 0.908 133 V CB 3.261 35.105 31.823 0.035 0.000 1.001 133 V HN 0.055 8.261 8.190 0.027 0.000 0.431 134 S N 4.805 120.589 115.700 0.140 0.000 2.523 134 S HA 0.683 nan 4.470 nan 0.000 0.275 134 S C -1.397 173.222 174.600 0.032 0.000 1.281 134 S CA 0.488 58.738 58.200 0.083 0.000 1.050 134 S CB 0.035 63.318 63.200 0.137 0.000 0.937 134 S HN 0.202 8.653 8.310 0.234 0.000 0.492 135 V N -2.937 116.954 119.914 -0.038 0.000 3.160 135 V HA 0.824 nan 4.120 nan 0.000 0.310 135 V C -2.538 173.504 176.094 -0.087 0.000 1.181 135 V CA -2.706 59.559 62.300 -0.059 0.000 1.047 135 V CB 4.343 36.101 31.823 -0.108 0.000 1.068 135 V HN 0.417 8.571 8.190 -0.059 0.000 0.441 136 A N -0.975 121.801 122.820 -0.074 0.000 2.454 136 A HA 1.071 nan 4.320 nan 0.000 0.302 136 A C -2.286 175.257 177.584 -0.069 0.000 1.079 136 A CA -1.135 50.843 52.037 -0.098 0.000 0.731 136 A CB 2.512 21.461 19.000 -0.085 0.000 1.299 136 A HN 0.007 8.128 8.150 -0.048 0.000 0.413 137 L N -6.002 115.167 121.223 -0.090 0.000 2.322 137 L HA 0.812 nan 4.340 nan 0.000 0.252 137 L C -1.662 175.130 176.870 -0.130 0.000 1.055 137 L CA -2.104 52.691 54.840 -0.075 0.000 0.849 137 L CB 2.534 44.568 42.059 -0.041 0.000 1.446 137 L HN 0.379 8.535 8.230 -0.124 0.000 0.416 138 D N 0.508 120.841 120.400 -0.112 0.000 2.380 138 D HA 0.103 nan 4.640 nan 0.000 0.230 138 D C -0.006 176.114 176.300 -0.300 0.000 1.154 138 D CA -0.309 53.617 54.000 -0.123 0.000 0.859 138 D CB 0.215 41.003 40.800 -0.020 0.000 1.045 138 D HN 0.180 8.416 8.370 -0.048 0.104 0.495 139 A N 4.941 127.507 122.820 -0.423 0.000 2.535 139 A HA 0.330 nan 4.320 nan 0.000 0.273 139 A C -0.146 177.321 177.584 -0.195 0.000 1.267 139 A CA -0.285 51.330 52.037 -0.704 0.000 0.940 139 A CB 0.464 18.923 19.000 -0.902 0.000 1.101 139 A HN 0.564 8.889 8.150 -0.269 -0.336 0.521 140 A N -0.603 122.169 122.820 -0.079 0.000 2.067 140 A HA -0.013 nan 4.320 nan 0.000 0.217 140 A C 0.336 177.957 177.584 0.062 0.000 1.156 140 A CA 1.670 53.705 52.037 -0.002 0.000 0.683 140 A CB -0.150 18.850 19.000 -0.000 0.000 0.808 140 A HN -0.677 7.581 8.150 -0.093 -0.163 0.455 141 G N -2.173 106.700 108.800 0.121 0.000 2.507 141 G HA2 0.059 nan 3.960 nan 0.000 0.271 141 G HA3 0.059 nan 3.960 nan 0.000 0.271 141 G C 0.052 175.086 174.900 0.225 0.000 1.189 141 G CA -1.112 44.093 45.100 0.174 0.000 0.859 141 G HN -0.333 7.992 8.290 0.114 0.033 0.542 142 D N 2.328 122.839 120.400 0.185 0.000 2.178 142 D HA -0.283 nan 4.640 nan 0.000 0.201 142 D C 1.431 177.881 176.300 0.249 0.000 0.980 142 D CA 3.313 57.423 54.000 0.183 0.000 0.842 142 D CB -0.223 40.654 40.800 0.129 0.000 0.948 142 D HN 0.374 8.834 8.370 0.150 0.000 0.472 143 A N -0.325 122.681 122.820 0.311 0.000 1.902 143 A HA -0.257 nan 4.320 nan 0.000 0.217 143 A C 1.597 179.444 177.584 0.439 0.000 1.181 143 A CA 2.892 55.179 52.037 0.416 0.000 0.623 143 A CB -0.787 18.520 19.000 0.512 0.000 0.818 143 A HN 0.093 8.400 8.150 0.291 0.017 0.443 144 F N -1.395 118.716 119.950 0.269 0.000 2.113 144 F HA -0.363 nan 4.527 nan 0.000 0.297 144 F C 1.485 177.495 175.800 0.350 0.000 1.103 144 F CA 3.106 61.126 58.000 0.035 0.000 1.248 144 F CB 0.181 39.225 39.000 0.073 0.000 0.999 144 F HN -0.277 8.368 8.300 0.575 0.000 0.475 145 K N -3.063 117.703 120.400 0.610 0.000 2.103 145 K HA -0.344 nan 4.320 nan 0.000 0.207 145 K C 1.599 178.482 176.600 0.472 0.000 1.048 145 K CA 2.769 59.372 56.287 0.527 0.000 0.930 145 K CB -0.269 32.364 32.500 0.221 0.000 0.716 145 K HN -0.480 8.079 8.250 0.514 0.000 0.444 146 Q N -6.108 113.873 119.800 0.302 0.000 2.360 146 Q HA 0.044 nan 4.340 nan 0.000 0.202 146 Q C 0.209 176.240 176.000 0.053 0.000 0.915 146 Q CA -1.548 54.355 55.803 0.168 0.000 0.943 146 Q CB 0.083 28.891 28.738 0.117 0.000 1.064 146 Q HN -0.513 7.912 8.270 0.296 0.023 0.511 147 Y N 2.671 122.892 120.300 -0.132 0.000 2.810 147 Y HA -0.300 nan 4.550 nan 0.000 0.332 147 Y C -0.363 175.181 175.900 -0.593 0.000 1.243 147 Y CA 1.353 59.208 58.100 -0.407 0.000 1.537 147 Y CB 0.609 38.620 38.460 -0.749 0.000 1.265 147 Y HN -0.630 7.610 8.280 0.226 0.176 0.572 148 S N 4.028 119.091 115.700 -1.062 0.000 2.807 148 S HA 0.040 nan 4.470 nan 0.000 0.247 148 S C -1.337 172.647 174.600 -1.027 0.000 1.078 148 S CA -0.350 57.331 58.200 -0.865 0.000 0.867 148 S CB 0.746 63.687 63.200 -0.431 0.000 0.797 148 S HN 0.318 8.078 8.310 -0.917 0.000 0.515 149 S N -3.062 112.015 115.700 -1.037 0.000 2.615 149 S HA 0.204 nan 4.470 nan 0.000 0.268 149 S C -1.447 172.998 174.600 -0.258 0.000 1.146 149 S CA -0.386 57.459 58.200 -0.592 0.000 0.818 149 S CB 2.305 65.326 63.200 -0.298 0.000 1.111 149 S HN -0.659 7.079 8.310 -0.953 0.000 0.465 150 G N 0.312 109.087 108.800 -0.042 0.000 2.685 150 G HA2 -0.351 nan 3.960 nan 0.000 0.387 150 G HA3 -0.351 nan 3.960 nan 0.000 0.387 150 G C -1.967 173.045 174.900 0.186 0.000 1.324 150 G CA -0.368 44.768 45.100 0.061 0.000 0.878 150 G HN 0.219 8.781 8.290 -0.068 -0.313 0.527 151 I N 0.847 121.489 120.570 0.121 0.000 2.301 151 I HA 0.001 nan 4.170 nan 0.000 0.292 151 I C -0.453 175.786 176.117 0.202 0.000 1.046 151 I CA -0.393 60.986 61.300 0.132 0.000 1.282 151 I CB 0.245 38.297 38.000 0.087 0.000 1.409 151 I HN 0.048 8.304 8.210 0.077 0.000 0.484 152 F N 9.553 129.536 119.950 0.055 0.000 2.495 152 F HA 0.024 nan 4.527 nan 0.000 0.365 152 F C -0.021 175.820 175.800 0.069 0.000 1.090 152 F CA 0.673 58.690 58.000 0.028 0.000 1.235 152 F CB 2.360 41.233 39.000 -0.212 0.000 1.119 152 F HN 0.535 8.894 8.300 0.264 0.099 0.562 153 T N 2.855 117.099 114.554 -0.517 0.000 3.003 153 T HA 0.176 nan 4.350 nan 0.000 0.261 153 T C -0.046 174.365 174.700 -0.481 0.000 1.003 153 T CA -1.590 60.316 62.100 -0.324 0.000 0.917 153 T CB 0.836 69.609 68.868 -0.158 0.000 1.084 153 T HN 0.242 8.061 8.240 -0.702 0.000 0.522 154 G N 0.766 108.877 108.800 -1.148 0.000 2.316 154 G HA2 -0.086 nan 3.960 nan 0.000 0.349 154 G HA3 -0.086 nan 3.960 nan 0.000 0.349 154 G C -2.623 172.049 174.900 -0.380 0.000 1.274 154 G CA -0.667 44.070 45.100 -0.605 0.000 1.018 154 G HN -0.705 6.203 8.290 -2.303 0.000 0.486 155 P HA 0.275 nan 4.420 nan 0.000 0.279 155 P C -1.777 175.638 177.300 0.191 0.000 1.239 155 P CA -0.265 62.868 63.100 0.054 0.000 0.789 155 P CB 0.850 32.590 31.700 0.067 0.000 0.933 156 c N -1.377 117.326 118.600 0.172 0.000 3.284 156 c HA 0.384 nan 4.570 nan 0.000 0.338 156 c C -0.289 173.882 174.090 0.136 0.000 1.237 156 c CA -2.006 54.449 56.329 0.211 0.000 1.276 156 c CB 2.319 45.037 42.510 0.346 0.000 1.601 156 c HN -0.029 8.270 8.230 0.114 0.000 0.494 157 G N -0.487 108.376 108.800 0.106 0.000 2.510 157 G HA2 0.148 nan 3.960 nan 0.000 0.280 157 G HA3 0.148 nan 3.960 nan 0.000 0.280 157 G C -0.611 174.332 174.900 0.073 0.000 1.386 157 G CA -0.482 44.663 45.100 0.076 0.000 1.047 157 G HN 0.080 8.433 8.290 0.105 0.000 0.527 158 T N -7.428 107.160 114.554 0.057 0.000 3.170 158 T HA 0.129 nan 4.350 nan 0.000 0.288 158 T C -0.052 174.668 174.700 0.033 0.000 0.992 158 T CA -0.915 61.217 62.100 0.053 0.000 0.909 158 T CB -0.428 68.478 68.868 0.063 0.000 1.133 158 T HN -0.064 8.207 8.240 0.051 0.000 0.530 159 A N 3.881 126.715 122.820 0.023 0.000 2.666 159 A HA 0.319 nan 4.320 nan 0.000 0.312 159 A C -0.488 177.095 177.584 -0.002 0.000 1.471 159 A CA -0.714 51.330 52.037 0.012 0.000 1.134 159 A CB -0.213 18.794 19.000 0.012 0.000 1.129 159 A HN -0.668 7.647 8.150 0.027 -0.149 0.539 160 I N -0.195 120.371 120.570 -0.007 0.000 2.696 160 I HA 0.141 nan 4.170 nan 0.000 0.284 160 I C -0.778 175.317 176.117 -0.036 0.000 1.129 160 I CA -0.019 61.265 61.300 -0.027 0.000 1.410 160 I CB 0.707 38.692 38.000 -0.026 0.000 1.399 160 I HN -0.454 7.756 8.210 0.001 0.000 0.579 161 D N 2.809 123.181 120.400 -0.046 0.000 2.530 161 D HA 0.083 nan 4.640 nan 0.000 0.253 161 D C -1.147 175.160 176.300 0.011 0.000 1.338 161 D CA -0.162 53.818 54.000 -0.035 0.000 0.806 161 D CB 1.173 41.958 40.800 -0.026 0.000 1.160 161 D HN 0.368 8.602 8.370 -0.060 0.101 0.514 162 H N 0.459 119.436 119.070 -0.153 0.000 3.181 162 H HA 0.145 nan 4.556 nan 0.000 0.331 162 H C -2.185 173.029 175.328 -0.190 0.000 0.988 162 H CA -0.029 55.913 56.048 -0.176 0.000 1.449 162 H CB 2.636 32.247 29.762 -0.251 0.000 1.749 162 H HN -0.526 7.728 8.280 -0.044 0.000 0.501 163 A N 6.761 129.274 122.820 -0.512 0.000 2.363 163 A HA 0.640 nan 4.320 nan 0.000 0.270 163 A C -1.956 175.286 177.584 -0.568 0.000 1.121 163 A CA -0.392 51.398 52.037 -0.411 0.000 0.800 163 A CB 0.883 19.735 19.000 -0.247 0.000 1.052 163 A HN -0.208 7.716 8.150 -0.376 0.000 0.493 164 V N -4.004 115.703 119.914 -0.345 0.000 3.084 164 V HA 0.814 nan 4.120 nan 0.000 0.311 164 V C -1.185 174.826 176.094 -0.138 0.000 1.311 164 V CA -2.469 59.668 62.300 -0.273 0.000 1.062 164 V CB 3.295 34.987 31.823 -0.218 0.000 1.113 164 V HN 0.360 8.401 8.190 -0.247 0.000 0.468 165 T N 1.280 115.788 114.554 -0.077 0.000 2.848 165 T HA 0.723 nan 4.350 nan 0.000 0.285 165 T C -1.148 173.576 174.700 0.040 0.000 0.995 165 T CA -0.367 61.725 62.100 -0.013 0.000 0.970 165 T CB 1.559 70.432 68.868 0.009 0.000 0.976 165 T HN -0.180 8.010 8.240 -0.083 0.000 0.441 166 I N 6.021 126.612 120.570 0.036 0.000 2.371 166 I HA 0.385 nan 4.170 nan 0.000 0.290 166 I C -0.005 176.219 176.117 0.179 0.000 1.028 166 I CA 0.028 61.386 61.300 0.097 0.000 1.345 166 I CB 0.633 38.621 38.000 -0.021 0.000 1.407 166 I HN 0.820 9.030 8.210 -0.000 0.000 0.501 167 V N 1.097 121.165 119.914 0.256 0.000 3.528 167 V HA 0.588 nan 4.120 nan 0.000 0.294 167 V C -1.025 175.251 176.094 0.304 0.000 1.404 167 V CA -1.988 60.503 62.300 0.317 0.000 1.065 167 V CB 0.258 32.261 31.823 0.299 0.000 0.904 167 V HN 0.770 9.122 8.190 0.270 0.000 0.435 168 G N -1.168 107.776 108.800 0.239 0.000 2.321 168 G HA2 0.571 nan 3.960 nan 0.000 0.296 168 G HA3 0.571 nan 3.960 nan 0.000 0.296 168 G C -3.391 171.627 174.900 0.198 0.000 1.287 168 G CA 1.085 46.191 45.100 0.011 0.000 0.846 168 G HN -0.801 7.676 8.290 0.312 0.000 0.508 169 Y N -4.511 115.697 120.300 -0.153 0.000 2.656 169 Y HA 0.864 nan 4.550 nan 0.000 0.334 169 Y C -2.333 173.282 175.900 -0.475 0.000 1.179 169 Y CA -2.279 55.663 58.100 -0.263 0.000 1.050 169 Y CB 2.245 40.492 38.460 -0.356 0.000 1.308 169 Y HN 0.501 8.324 8.280 -0.762 0.000 0.456 170 G N -2.365 106.108 108.800 -0.546 0.000 2.490 170 G HA2 0.296 nan 3.960 nan 0.000 0.308 170 G HA3 0.296 nan 3.960 nan 0.000 0.308 170 G C -2.476 171.989 174.900 -0.725 0.000 1.286 170 G CA 0.464 45.330 45.100 -0.389 0.000 0.825 170 G HN 0.028 7.822 8.290 -0.826 0.000 0.479 171 T N 0.985 115.388 114.554 -0.252 0.000 2.952 171 T HA 0.416 nan 4.350 nan 0.000 0.305 171 T C -1.906 172.897 174.700 0.173 0.000 1.064 171 T CA -0.043 62.024 62.100 -0.056 0.000 1.008 171 T CB 2.466 71.315 68.868 -0.031 0.000 1.078 171 T HN 0.190 8.408 8.240 -0.038 0.000 0.459 172 E N 4.769 125.129 120.200 0.265 0.000 2.260 172 E HA 0.300 nan 4.350 nan 0.000 0.266 172 E C 0.581 177.245 176.600 0.106 0.000 0.887 172 E CA -0.613 55.897 56.400 0.184 0.000 0.777 172 E CB 2.519 32.339 29.700 0.201 0.000 1.205 172 E HN 0.577 9.109 8.360 0.287 0.000 0.414 173 G N 7.041 115.875 108.800 0.056 0.000 2.273 173 G HA2 -0.350 nan 3.960 nan 0.000 0.280 173 G HA3 -0.350 nan 3.960 nan 0.000 0.280 173 G C 0.148 175.069 174.900 0.036 0.000 1.047 173 G CA 0.240 45.362 45.100 0.036 0.000 0.869 173 G HN 0.751 9.068 8.290 0.045 0.000 0.502 174 G N -2.494 106.327 108.800 0.035 0.000 2.184 174 G HA2 -0.397 nan 3.960 nan 0.000 0.264 174 G HA3 -0.397 nan 3.960 nan 0.000 0.264 174 G C -0.752 174.168 174.900 0.034 0.000 0.975 174 G CA -0.119 44.996 45.100 0.025 0.000 0.642 174 G HN 0.018 8.312 8.290 0.037 0.018 0.536 175 I N 2.153 122.762 120.570 0.065 0.000 2.339 175 I HA 0.019 nan 4.170 nan 0.000 0.290 175 I C -1.304 174.877 176.117 0.107 0.000 0.994 175 I CA -0.768 60.581 61.300 0.082 0.000 1.191 175 I CB 0.822 38.884 38.000 0.103 0.000 1.343 175 I HN -0.428 7.639 8.210 0.082 0.192 0.458 176 D N 7.765 128.179 120.400 0.022 0.000 2.345 176 D HA 0.468 nan 4.640 nan 0.000 0.247 176 D C -0.986 175.296 176.300 -0.031 0.000 1.108 176 D CA -0.062 53.882 54.000 -0.093 0.000 0.894 176 D CB 0.837 41.533 40.800 -0.172 0.000 1.203 176 D HN 0.421 8.796 8.370 0.008 0.000 0.430 177 Y N -3.053 117.189 120.300 -0.098 0.000 2.625 177 Y HA 0.737 nan 4.550 nan 0.000 0.338 177 Y C -2.282 173.557 175.900 -0.101 0.000 1.123 177 Y CA -2.357 55.709 58.100 -0.056 0.000 1.046 177 Y CB 3.056 41.562 38.460 0.076 0.000 1.299 177 Y HN 0.618 8.499 8.280 -0.665 0.000 0.464 178 W N -1.679 119.821 121.300 0.333 0.000 2.512 178 W HA 0.414 nan 4.660 nan 0.000 0.335 178 W C -0.358 176.389 176.519 0.379 0.000 1.088 178 W CA -1.573 55.941 57.345 0.281 0.000 1.236 178 W CB 2.733 32.311 29.460 0.197 0.000 1.307 178 W HN 0.572 9.044 8.180 0.486 0.000 0.567 179 I N 2.261 123.172 120.570 0.569 0.000 2.321 179 I HA 0.444 nan 4.170 nan 0.000 0.291 179 I C -1.357 174.980 176.117 0.367 0.000 0.998 179 I CA -0.386 61.163 61.300 0.415 0.000 1.227 179 I CB 0.538 38.718 38.000 0.299 0.000 1.368 179 I HN 0.530 8.955 8.210 0.554 0.117 0.466 180 V N 8.196 128.317 119.914 0.346 0.000 2.417 180 V HA 0.454 nan 4.120 nan 0.000 0.291 180 V C -1.667 174.600 176.094 0.288 0.000 1.024 180 V CA -1.784 60.675 62.300 0.265 0.000 0.861 180 V CB 1.896 33.835 31.823 0.193 0.000 0.985 180 V HN 0.918 9.316 8.190 0.347 0.000 0.436 181 K N 7.821 128.322 120.400 0.168 0.000 2.262 181 K HA 0.323 nan 4.320 nan 0.000 0.282 181 K C -1.530 174.969 176.600 -0.168 0.000 1.066 181 K CA -0.594 55.642 56.287 -0.084 0.000 0.901 181 K CB 1.313 33.818 32.500 0.007 0.000 1.089 181 K HN 0.607 8.957 8.250 0.165 0.000 0.476 182 N N 6.564 125.113 118.700 -0.253 0.000 2.478 182 N HA 0.159 nan 4.740 nan 0.000 0.275 182 N C -1.124 174.161 175.510 -0.376 0.000 1.221 182 N CA -1.556 51.260 53.050 -0.390 0.000 0.979 182 N CB 2.723 40.836 38.487 -0.625 0.000 1.202 182 N HN -0.354 7.864 8.380 -0.271 0.000 0.564 183 S N -0.191 115.217 115.700 -0.486 0.000 2.581 183 S HA 0.233 nan 4.470 nan 0.000 0.245 183 S C -0.185 174.280 174.600 -0.225 0.000 1.115 183 S CA -0.304 57.650 58.200 -0.410 0.000 1.093 183 S CB 0.050 62.852 63.200 -0.662 0.000 0.853 183 S HN 0.483 8.392 8.310 -0.670 0.000 0.479 184 W N 1.180 122.301 121.300 -0.299 0.000 2.764 184 W HA 0.362 nan 4.660 nan 0.000 0.427 184 W C -0.725 175.739 176.519 -0.092 0.000 0.896 184 W CA -2.883 54.311 57.345 -0.253 0.000 2.307 184 W CB -1.413 27.798 29.460 -0.415 0.000 1.192 184 W HN -0.049 7.954 8.180 -0.184 0.066 0.731 185 D N -1.131 119.327 120.400 0.098 0.000 10.579 185 D HA -0.273 nan 4.640 nan 0.000 0.361 185 D C 1.096 177.479 176.300 0.139 0.000 3.052 185 D CA 1.520 55.575 54.000 0.092 0.000 2.480 185 D CB 0.314 41.166 40.800 0.087 0.000 1.162 185 D HN -0.483 7.822 8.370 0.018 0.076 0.997 186 T N -6.320 108.301 114.554 0.111 0.000 3.118 186 T HA -0.033 nan 4.350 nan 0.000 0.260 186 T C 0.912 175.689 174.700 0.130 0.000 1.139 186 T CA 2.113 64.285 62.100 0.121 0.000 1.085 186 T CB -0.389 68.536 68.868 0.096 0.000 0.934 186 T HN 0.298 8.591 8.240 0.088 0.000 0.518 187 T N -3.874 110.763 114.554 0.139 0.000 3.085 187 T HA -0.050 nan 4.350 nan 0.000 0.263 187 T C -0.029 174.777 174.700 0.177 0.000 1.127 187 T CA 0.335 62.507 62.100 0.120 0.000 1.103 187 T CB -0.566 68.359 68.868 0.095 0.000 0.921 187 T HN -0.079 8.181 8.240 0.137 0.062 0.510 188 W N 2.950 124.291 121.300 0.068 0.000 2.496 188 W HA -0.065 nan 4.660 nan 0.000 0.327 188 W C -0.722 175.846 176.519 0.083 0.000 1.086 188 W CA 0.511 57.917 57.345 0.103 0.000 1.222 188 W CB 1.837 31.442 29.460 0.241 0.000 1.304 188 W HN -0.877 7.494 8.180 0.393 0.045 0.547 189 G N 6.899 115.225 108.800 -0.791 0.000 2.564 189 G HA2 -0.521 nan 3.960 nan 0.000 0.273 189 G HA3 -0.521 nan 3.960 nan 0.000 0.273 189 G C -0.638 174.069 174.900 -0.322 0.000 1.242 189 G CA 0.040 44.663 45.100 -0.794 0.000 0.951 189 G HN -0.103 7.600 8.290 -0.978 0.000 0.564 190 E N 4.077 124.212 120.200 -0.109 0.000 1.856 190 E HA -0.045 nan 4.350 nan 0.000 0.263 190 E C -0.121 176.566 176.600 0.145 0.000 1.137 190 E CA -0.936 55.463 56.400 -0.001 0.000 1.007 190 E CB -0.803 28.924 29.700 0.045 0.000 1.117 190 E HN -0.135 8.224 8.360 -0.002 0.000 0.438 191 E N 2.613 122.872 120.200 0.099 0.000 2.440 191 E HA -0.426 nan 4.350 nan 0.000 0.246 191 E C -0.257 176.472 176.600 0.215 0.000 1.165 191 E CA 0.819 57.312 56.400 0.156 0.000 0.726 191 E CB -2.362 27.440 29.700 0.169 0.000 1.271 191 E HN 0.256 8.600 8.360 0.021 0.030 0.397 192 G N -6.990 101.931 108.800 0.202 0.000 2.213 192 G HA2 -0.381 nan 3.960 nan 0.000 0.226 192 G HA3 -0.381 nan 3.960 nan 0.000 0.226 192 G C -1.235 173.714 174.900 0.083 0.000 0.992 192 G CA 0.053 45.252 45.100 0.165 0.000 0.632 192 G HN 0.232 8.614 8.290 0.183 0.018 0.511 193 Y N 0.054 120.499 120.300 0.241 0.000 2.488 193 Y HA 0.665 nan 4.550 nan 0.000 0.325 193 Y C -1.996 174.034 175.900 0.217 0.000 1.204 193 Y CA -1.182 57.053 58.100 0.226 0.000 1.229 193 Y CB 2.620 41.168 38.460 0.147 0.000 1.274 193 Y HN -0.542 7.786 8.280 0.397 0.191 0.493 194 M N -0.975 118.827 119.600 0.336 0.000 2.457 194 M HA 0.504 nan 4.480 nan 0.000 0.300 194 M C -2.286 174.079 176.300 0.109 0.000 1.141 194 M CA -0.951 54.388 55.300 0.065 0.000 0.901 194 M CB 4.345 36.799 32.600 -0.243 0.000 1.687 194 M HN 0.426 8.947 8.290 0.385 0.000 0.449 195 R N 3.924 124.466 120.500 0.071 0.000 2.346 195 R HA 0.757 nan 4.340 nan 0.000 0.311 195 R C -1.913 174.460 176.300 0.121 0.000 0.983 195 R CA -0.824 55.327 56.100 0.084 0.000 0.880 195 R CB 1.965 32.163 30.300 -0.171 0.000 1.100 195 R HN 0.151 8.504 8.270 0.138 0.000 0.453 196 I N 2.936 123.671 120.570 0.275 0.000 2.647 196 I HA 0.594 nan 4.170 nan 0.000 0.295 196 I C -2.280 174.050 176.117 0.354 0.000 1.078 196 I CA -2.555 58.932 61.300 0.312 0.000 1.048 196 I CB 4.472 42.673 38.000 0.335 0.000 1.239 196 I HN 0.257 8.702 8.210 0.392 0.000 0.421 197 L N 7.655 129.039 121.223 0.268 0.000 2.601 197 L HA -0.133 nan 4.340 nan 0.000 0.277 197 L C -1.911 175.084 176.870 0.208 0.000 1.219 197 L CA 1.155 56.114 54.840 0.199 0.000 0.915 197 L CB 0.003 42.139 42.059 0.127 0.000 1.160 197 L HN 0.375 8.748 8.230 0.239 0.000 0.494 198 R N 5.433 125.962 120.500 0.049 0.000 2.787 198 R HA 0.178 nan 4.340 nan 0.000 0.271 198 R C -0.733 175.540 176.300 -0.046 0.000 0.993 198 R CA -0.838 55.195 56.100 -0.113 0.000 0.993 198 R CB 2.293 32.160 30.300 -0.721 0.000 1.155 198 R HN 0.310 8.499 8.270 0.027 0.097 0.486 199 N N 0.679 119.384 118.700 0.009 0.000 2.746 199 N HA -0.260 nan 4.740 nan 0.000 0.250 199 N C 0.151 175.696 175.510 0.059 0.000 1.055 199 N CA 1.379 54.451 53.050 0.036 0.000 0.699 199 N CB -1.523 36.948 38.487 -0.026 0.000 0.919 199 N HN -0.145 8.634 8.380 0.072 -0.355 0.548 200 V N -7.987 111.985 119.914 0.097 0.000 3.643 200 V HA 0.427 nan 4.120 nan 0.000 0.280 200 V C 0.458 176.601 176.094 0.082 0.000 1.351 200 V CA -0.754 61.596 62.300 0.083 0.000 1.073 200 V CB -0.027 31.854 31.823 0.097 0.000 0.863 200 V HN -0.352 8.171 8.190 0.139 -0.249 0.436 201 G N 1.484 110.341 108.800 0.096 0.000 2.690 201 G HA2 -0.151 nan 3.960 nan 0.000 0.686 201 G HA3 -0.151 nan 3.960 nan 0.000 0.686 201 G C -0.125 174.832 174.900 0.095 0.000 1.277 201 G CA -0.657 44.493 45.100 0.084 0.000 0.799 201 G HN -0.607 7.929 8.290 0.114 -0.178 0.613 202 G N -1.492 107.359 108.800 0.085 0.000 2.622 202 G HA2 -0.462 nan 3.960 nan 0.000 0.307 202 G HA3 -0.462 nan 3.960 nan 0.000 0.307 202 G C 0.050 175.018 174.900 0.113 0.000 1.226 202 G CA 0.811 45.965 45.100 0.089 0.000 0.997 202 G HN 0.360 8.694 8.290 0.073 0.000 0.551 203 A N 3.747 126.638 122.820 0.119 0.000 2.209 203 A HA -0.021 nan 4.320 nan 0.000 0.212 203 A C -0.163 177.499 177.584 0.130 0.000 1.158 203 A CA -0.207 51.908 52.037 0.130 0.000 0.742 203 A CB 0.207 19.277 19.000 0.116 0.000 0.790 203 A HN 0.182 8.397 8.150 0.108 0.000 0.472 204 G N -3.006 105.880 108.800 0.143 0.000 2.795 204 G HA2 -0.400 nan 3.960 nan 0.000 0.664 204 G HA3 -0.400 nan 3.960 nan 0.000 0.664 204 G C -0.689 174.312 174.900 0.168 0.000 1.381 204 G CA -0.772 44.435 45.100 0.179 0.000 0.853 204 G HN -0.608 7.703 8.290 0.132 0.057 0.545 205 T N 2.392 117.070 114.554 0.207 0.000 2.853 205 T HA -0.007 nan 4.350 nan 0.000 0.298 205 T C 1.319 176.152 174.700 0.221 0.000 0.978 205 T CA 1.986 64.210 62.100 0.207 0.000 1.152 205 T CB -0.114 68.901 68.868 0.245 0.000 0.914 205 T HN 0.400 8.792 8.240 0.253 0.000 0.539 206 c N 3.524 122.246 118.600 0.203 0.000 4.297 206 c HA -0.441 nan 4.570 nan 0.000 0.290 206 c C 1.216 175.373 174.090 0.111 0.000 1.444 206 c CA 0.264 56.703 56.329 0.183 0.000 1.982 206 c CB -2.915 39.757 42.510 0.270 0.000 1.276 206 c HN 1.082 9.426 8.230 0.189 0.000 0.797 207 G N -1.704 107.160 108.800 0.106 0.000 2.160 207 G HA2 -0.494 nan 3.960 nan 0.000 0.251 207 G HA3 -0.494 nan 3.960 nan 0.000 0.251 207 G C 0.734 175.670 174.900 0.060 0.000 1.008 207 G CA 0.849 45.997 45.100 0.079 0.000 0.724 207 G HN 0.183 8.423 8.290 0.124 0.124 0.514 208 I N 1.237 121.846 120.570 0.065 0.000 2.454 208 I HA -0.317 nan 4.170 nan 0.000 0.254 208 I C -0.354 175.729 176.117 -0.058 0.000 1.156 208 I CA 2.432 63.728 61.300 -0.007 0.000 1.433 208 I CB -0.249 37.746 38.000 -0.007 0.000 1.082 208 I HN -0.550 7.591 8.210 0.109 0.135 0.432 209 A N -2.693 120.131 122.820 0.008 0.000 2.307 209 A HA 0.130 nan 4.320 nan 0.000 0.218 209 A C 0.819 178.456 177.584 0.088 0.000 1.228 209 A CA 0.994 53.044 52.037 0.022 0.000 0.857 209 A CB -0.164 18.892 19.000 0.092 0.000 0.897 209 A HN -0.242 7.921 8.150 0.063 0.024 0.495 210 T N 0.590 115.199 114.554 0.093 0.000 3.043 210 T HA -0.053 nan 4.350 nan 0.000 0.263 210 T C -0.529 174.240 174.700 0.115 0.000 1.094 210 T CA 2.450 64.634 62.100 0.141 0.000 1.127 210 T CB -0.144 68.782 68.868 0.096 0.000 0.905 210 T HN -0.244 7.867 8.240 0.061 0.166 0.490 211 M N -2.158 117.485 119.600 0.072 0.000 3.432 211 M HA 0.398 nan 4.480 nan 0.000 0.390 211 M C -2.998 173.344 176.300 0.070 0.000 1.811 211 M CA -2.392 52.950 55.300 0.069 0.000 0.536 211 M CB 1.321 33.940 32.600 0.031 0.000 1.681 211 M HN -0.732 7.586 8.290 0.048 0.000 0.462 212 P HA 0.387 nan 4.420 nan 0.000 0.282 212 P C -1.677 175.716 177.300 0.155 0.000 1.249 212 P CA -0.684 62.471 63.100 0.093 0.000 0.806 212 P CB 0.622 32.362 31.700 0.066 0.000 0.984 213 S N 0.038 115.862 115.700 0.205 0.000 2.588 213 S HA 0.925 nan 4.470 nan 0.000 0.269 213 S C -2.142 172.654 174.600 0.327 0.000 1.157 213 S CA -0.480 57.862 58.200 0.236 0.000 0.824 213 S CB 3.171 66.554 63.200 0.305 0.000 1.126 213 S HN 0.702 9.128 8.310 0.193 0.000 0.464 214 Y N -6.149 114.214 120.300 0.105 0.000 2.581 214 Y HA 0.635 nan 4.550 nan 0.000 0.337 214 Y C -3.309 172.302 175.900 -0.480 0.000 1.108 214 Y CA -2.617 55.410 58.100 -0.120 0.000 1.033 214 Y CB 1.244 39.669 38.460 -0.058 0.000 1.318 214 Y HN 0.520 8.600 8.280 -0.333 0.000 0.459 215 P HA 0.335 nan 4.420 nan 0.000 0.277 215 P C -1.525 175.662 177.300 -0.189 0.000 1.240 215 P CA -0.747 61.990 63.100 -0.606 0.000 0.798 215 P CB 0.932 32.264 31.700 -0.613 0.000 0.979 216 V N 1.479 121.261 119.914 -0.220 0.000 2.540 216 V HA 0.208 nan 4.120 nan 0.000 0.302 216 V C -1.681 174.223 176.094 -0.317 0.000 1.035 216 V CA -0.887 61.301 62.300 -0.187 0.000 0.873 216 V CB 2.656 34.357 31.823 -0.203 0.000 0.992 216 V HN 0.500 8.524 8.190 -0.277 0.000 0.428 217 K N 6.224 126.464 120.400 -0.267 0.000 2.613 217 K HA 0.388 nan 4.320 nan 0.000 0.248 217 K C -1.056 175.434 176.600 -0.183 0.000 0.959 217 K CA -1.170 54.952 56.287 -0.275 0.000 0.855 217 K CB 2.308 34.724 32.500 -0.141 0.000 1.143 217 K HN 0.137 8.287 8.250 -0.167 0.000 0.437 218 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 218 Y HA 0.000 nan 4.550 nan 0.000 0.201 218 Y CA 0.000 58.088 58.100 -0.021 0.000 1.940 218 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 218 Y HN 0.000 8.181 8.280 -0.643 -0.287 0.758