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 1bqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATGLHVKNGR LYEANGQEFI IRGVSHPHNW YPQHTQAFAD IKSHGANTVR DATA SEQUENCE VVLSNGVRWS KNGPSDVANV ISLcKQNRLI cMLEVHDTTG YGEQSGASTL DATA SEQUENCE DQAVDYWIEL KSVLQGEEDY VLINIGNEPY GNDSATVAAW ATDTSAAIQR DATA SEQUENCE LRAAGFEHTL VVDAPNWGQD WTNTMRNNAD QVYASDPTGN TVFSIHMYGV DATA SEQUENCE YSQASTITSY LEHFVNAGLP LIIGEFGHDH SDGNPDEDTI MAEAERLKLG DATA SEQUENCE YIGWSWSGNG GGVEYLDMVY NFDGDNLSPW GERIFYGPNG IASTAKEAVI DATA SEQUENCE FG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.500 177.584 -0.139 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 1 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 2 T N -0.679 113.796 114.554 -0.131 0.000 2.934 2 T HA 0.786 5.136 4.350 0.001 0.000 0.283 2 T C 0.678 175.296 174.700 -0.136 0.000 1.005 2 T CA 0.402 62.422 62.100 -0.133 0.000 1.041 2 T CB 1.713 70.507 68.868 -0.123 0.000 1.042 2 T HN 1.929 nan 8.240 nan 0.000 0.505 3 G N 0.926 109.661 108.800 -0.109 0.000 2.710 3 G HA2 0.441 4.402 3.960 0.001 0.000 0.198 3 G HA3 0.441 4.402 3.960 0.001 0.000 0.198 3 G C -0.327 174.594 174.900 0.036 0.000 1.797 3 G CA -0.981 44.056 45.100 -0.107 0.000 0.759 3 G HN 0.763 nan 8.290 nan 0.000 0.808 4 L N 3.094 124.304 121.223 -0.023 0.000 2.525 4 L HA 0.316 4.657 4.340 0.001 0.000 0.278 4 L C 0.422 177.379 176.870 0.145 0.000 1.218 4 L CA 0.037 54.893 54.840 0.026 0.000 0.878 4 L CB 0.342 42.374 42.059 -0.044 0.000 1.127 4 L HN 0.685 nan 8.230 nan 0.000 0.492 5 H N 1.204 120.305 119.070 0.051 0.000 2.981 5 H HA 0.574 5.130 4.556 0.001 0.000 0.327 5 H C -1.555 173.871 175.328 0.165 0.000 1.342 5 H CA -1.003 55.092 56.048 0.077 0.000 1.123 5 H CB 1.215 31.003 29.762 0.043 0.000 1.851 5 H HN 0.229 nan 8.280 nan 0.000 0.531 6 V N 1.592 121.613 119.914 0.178 0.000 2.513 6 V HA 0.443 4.563 4.120 0.001 0.000 0.299 6 V C -0.177 176.073 176.094 0.260 0.000 1.035 6 V CA -0.623 61.796 62.300 0.198 0.000 0.889 6 V CB 1.474 33.450 31.823 0.254 0.000 0.988 6 V HN 0.875 nan 8.190 nan 0.000 0.440 7 K N 2.651 123.211 120.400 0.268 0.000 2.525 7 K HA 0.491 4.812 4.320 0.001 0.000 0.254 7 K C -0.420 176.300 176.600 0.200 0.000 0.934 7 K CA -0.846 55.548 56.287 0.179 0.000 0.802 7 K CB 1.500 34.019 32.500 0.032 0.000 1.295 7 K HN 0.393 nan 8.250 nan 0.000 0.433 8 N N 1.371 120.149 118.700 0.128 0.000 2.721 8 N HA -0.219 4.521 4.740 0.001 0.000 0.249 8 N C 0.708 176.278 175.510 0.100 0.000 1.072 8 N CA 1.765 54.874 53.050 0.099 0.000 0.710 8 N CB -1.443 37.097 38.487 0.089 0.000 0.993 8 N HN 1.265 nan 8.380 nan 0.000 0.547 9 G N -1.370 107.478 108.800 0.080 0.000 2.155 9 G HA2 -0.372 3.589 3.960 0.001 0.000 0.257 9 G HA3 -0.372 3.589 3.960 0.001 0.000 0.257 9 G C 0.173 175.122 174.900 0.081 0.000 0.983 9 G CA 0.878 46.004 45.100 0.042 0.000 0.676 9 G HN 0.646 nan 8.290 nan 0.000 0.528 10 R N -1.385 119.193 120.500 0.130 0.000 2.888 10 R HA 0.728 5.069 4.340 0.001 0.000 0.266 10 R C -0.893 175.390 176.300 -0.027 0.000 1.020 10 R CA -1.123 54.989 56.100 0.019 0.000 0.963 10 R CB 1.492 31.762 30.300 -0.050 0.000 1.197 10 R HN 0.163 nan 8.270 nan 0.000 0.481 11 L N 1.884 122.978 121.223 -0.215 0.000 2.275 11 L HA 0.425 4.765 4.340 0.001 0.000 0.288 11 L C -1.576 175.022 176.870 -0.453 0.000 1.046 11 L CA -0.052 54.682 54.840 -0.177 0.000 0.805 11 L CB 0.518 42.550 42.059 -0.044 0.000 1.193 11 L HN 0.438 nan 8.230 nan 0.000 0.426 12 Y N 2.364 122.531 120.300 -0.222 0.000 2.536 12 Y HA 0.477 5.027 4.550 0.001 0.000 0.347 12 Y C 0.194 175.941 175.900 -0.256 0.000 1.000 12 Y CA -0.839 57.107 58.100 -0.257 0.000 1.051 12 Y CB 1.593 39.795 38.460 -0.430 0.000 1.259 12 Y HN 0.564 nan 8.280 nan 0.000 0.468 13 E N 0.503 120.730 120.200 0.044 0.000 2.371 13 E HA 0.309 4.660 4.350 0.001 0.000 0.257 13 E C 0.480 177.181 176.600 0.170 0.000 1.134 13 E CA 0.178 56.580 56.400 0.003 0.000 0.919 13 E CB 0.946 30.595 29.700 -0.085 0.000 1.025 13 E HN 0.843 nan 8.360 nan 0.000 0.438 14 A N 2.295 125.176 122.820 0.100 0.000 1.978 14 A HA -0.222 4.099 4.320 0.001 0.000 0.220 14 A C 1.630 179.255 177.584 0.068 0.000 1.170 14 A CA 1.901 53.995 52.037 0.094 0.000 0.636 14 A CB -0.664 18.304 19.000 -0.053 0.000 0.810 14 A HN 0.683 nan 8.150 nan 0.000 0.448 15 N N -0.853 117.869 118.700 0.037 0.000 2.521 15 N HA 0.181 4.922 4.740 0.001 0.000 0.188 15 N C 1.018 176.565 175.510 0.062 0.000 1.146 15 N CA 1.357 54.421 53.050 0.024 0.000 0.893 15 N CB -0.433 38.053 38.487 -0.003 0.000 0.975 15 N HN 0.858 nan 8.380 nan 0.000 0.451 16 G N -0.926 107.952 108.800 0.130 0.000 2.176 16 G HA2 -0.241 3.720 3.960 0.001 0.000 0.232 16 G HA3 -0.241 3.720 3.960 0.001 0.000 0.232 16 G C -0.409 174.633 174.900 0.236 0.000 0.986 16 G CA -0.168 45.006 45.100 0.124 0.000 0.643 16 G HN 0.397 nan 8.290 nan 0.000 0.522 17 Q N 0.979 120.903 119.800 0.206 0.000 2.288 17 Q HA 0.344 4.685 4.340 0.001 0.000 0.258 17 Q C 0.452 176.576 176.000 0.206 0.000 0.957 17 Q CA -0.162 55.756 55.803 0.192 0.000 0.919 17 Q CB 1.363 30.163 28.738 0.103 0.000 1.185 17 Q HN 0.701 nan 8.270 nan 0.000 0.408 18 E N 2.105 122.367 120.200 0.103 0.000 2.413 18 E HA 0.061 4.411 4.350 0.001 0.000 0.263 18 E C -1.227 175.333 176.600 -0.067 0.000 1.015 18 E CA -0.085 56.127 56.400 -0.314 0.000 0.916 18 E CB 0.496 29.973 29.700 -0.372 0.000 0.947 18 E HN 0.304 nan 8.360 nan 0.000 0.440 19 F N 5.488 125.264 119.950 -0.290 0.000 2.477 19 F HA 0.415 4.943 4.527 0.001 0.000 0.335 19 F C -0.973 174.727 175.800 -0.167 0.000 1.130 19 F CA -0.946 56.953 58.000 -0.168 0.000 0.948 19 F CB 0.770 39.695 39.000 -0.125 0.000 1.154 19 F HN 0.324 nan 8.300 nan 0.000 0.439 20 I N 7.801 127.972 120.570 -0.665 0.000 2.330 20 I HA 0.294 4.464 4.170 0.001 0.000 0.286 20 I C -0.166 175.444 176.117 -0.846 0.000 1.025 20 I CA -0.529 60.426 61.300 -0.575 0.000 1.197 20 I CB 0.996 38.783 38.000 -0.356 0.000 1.358 20 I HN 0.438 nan 8.210 nan 0.000 0.467 21 I N 6.908 127.061 120.570 -0.695 0.000 2.683 21 I HA 0.066 4.237 4.170 0.001 0.000 0.286 21 I C 0.406 176.232 176.117 -0.486 0.000 1.175 21 I CA 0.372 61.335 61.300 -0.561 0.000 1.429 21 I CB 0.066 37.942 38.000 -0.207 0.000 1.371 21 I HN 0.438 nan 8.210 nan 0.000 0.569 22 R N 5.544 125.791 120.500 -0.422 0.000 2.680 22 R HA 0.524 4.865 4.340 0.001 0.000 0.278 22 R C -0.309 175.856 176.300 -0.226 0.000 1.582 22 R CA -0.423 55.388 56.100 -0.480 0.000 1.177 22 R CB 1.516 31.532 30.300 -0.474 0.000 1.232 22 R HN 0.879 nan 8.270 nan 0.000 0.528 23 G N -0.012 108.711 108.800 -0.129 0.000 2.815 23 G HA2 0.650 4.610 3.960 0.001 0.000 0.305 23 G HA3 0.650 4.610 3.960 0.001 0.000 0.305 23 G C -1.172 173.709 174.900 -0.033 0.000 1.277 23 G CA -0.196 44.874 45.100 -0.050 0.000 0.795 23 G HN 0.263 nan 8.290 nan 0.000 0.528 24 V N -2.970 116.933 119.914 -0.019 0.000 3.114 24 V HA 0.872 4.993 4.120 0.001 0.000 0.308 24 V C -0.339 175.756 176.094 0.003 0.000 1.168 24 V CA -0.782 61.503 62.300 -0.025 0.000 1.015 24 V CB 1.399 33.204 31.823 -0.030 0.000 1.050 24 V HN 0.826 nan 8.190 nan 0.000 0.433 25 S N 1.220 116.909 115.700 -0.018 0.000 2.562 25 S HA 0.608 5.079 4.470 0.001 0.000 0.275 25 S C -0.744 173.780 174.600 -0.127 0.000 1.281 25 S CA -0.078 58.089 58.200 -0.056 0.000 1.045 25 S CB 0.294 63.449 63.200 -0.075 0.000 0.962 25 S HN 1.180 nan 8.310 nan 0.000 0.503 26 H N 3.526 122.488 119.070 -0.180 0.000 2.609 26 H HA 0.419 4.975 4.556 0.001 0.000 0.344 26 H C -2.647 172.644 175.328 -0.062 0.000 1.040 26 H CA -2.046 53.922 56.048 -0.132 0.000 1.216 26 H CB 1.582 31.167 29.762 -0.295 0.000 1.529 26 H HN 0.228 nan 8.280 nan 0.000 0.519 27 P HA 0.045 nan 4.420 nan 0.000 0.225 27 P C 0.288 177.348 177.300 -0.400 0.000 1.768 27 P CA 0.091 63.007 63.100 -0.308 0.000 0.943 27 P CB -0.292 31.573 31.700 0.275 0.000 1.936 28 H N 2.131 120.835 119.070 -0.609 0.000 2.319 28 H HA -0.194 4.363 4.556 0.001 0.000 0.297 28 H C 1.916 177.091 175.328 -0.256 0.000 1.097 28 H CA 2.239 58.103 56.048 -0.307 0.000 1.285 28 H CB -0.202 29.538 29.762 -0.037 0.000 1.368 28 H HN 0.149 nan 8.280 nan 0.000 0.495 29 N N -0.248 118.142 118.700 -0.516 0.000 2.104 29 N HA -0.175 4.566 4.740 0.001 0.000 0.190 29 N C 1.141 176.336 175.510 -0.525 0.000 1.024 29 N CA 1.584 54.274 53.050 -0.601 0.000 0.853 29 N CB -0.196 37.823 38.487 -0.779 0.000 1.008 29 N HN 0.507 nan 8.380 nan 0.000 0.424 30 W N -0.487 120.616 121.300 -0.328 0.000 2.863 30 W HA 0.124 4.784 4.660 0.001 0.000 0.258 30 W C 0.046 176.140 176.519 -0.709 0.000 1.298 30 W CA -0.088 56.963 57.345 -0.491 0.000 1.451 30 W CB -0.511 28.634 29.460 -0.526 0.000 1.107 30 W HN 0.061 nan 8.180 nan 0.000 0.641 31 Y N 1.091 121.346 120.300 -0.075 0.000 2.490 31 Y HA 0.243 4.794 4.550 0.001 0.000 0.346 31 Y C -1.513 174.240 175.900 -0.245 0.000 1.023 31 Y CA -2.177 55.835 58.100 -0.148 0.000 1.142 31 Y CB 0.224 38.587 38.460 -0.162 0.000 1.126 31 Y HN -0.248 nan 8.280 nan 0.000 0.647 32 P HA -0.208 nan 4.420 nan 0.000 0.222 32 P C 1.081 178.321 177.300 -0.100 0.000 1.147 32 P CA 1.316 64.260 63.100 -0.260 0.000 0.790 32 P CB 0.456 32.013 31.700 -0.240 0.000 0.780 33 Q N -0.931 118.763 119.800 -0.175 0.000 2.451 33 Q HA -0.109 4.231 4.340 0.001 0.000 0.206 33 Q C 0.343 176.194 176.000 -0.248 0.000 0.947 33 Q CA 1.112 56.777 55.803 -0.229 0.000 0.937 33 Q CB -0.819 27.712 28.738 -0.345 0.000 1.025 33 Q HN 0.407 nan 8.270 nan 0.000 0.511 34 H N 2.158 121.228 119.070 0.001 0.000 2.533 34 H HA 0.177 4.734 4.556 0.001 0.000 0.281 34 H C 0.751 176.175 175.328 0.160 0.000 1.238 34 H CA 0.587 56.626 56.048 -0.015 0.000 1.024 34 H CB 0.199 29.701 29.762 -0.434 0.000 1.604 34 H HN 0.369 nan 8.280 nan 0.000 0.531 35 T N -2.144 112.593 114.554 0.305 0.000 3.163 35 T HA -0.141 4.210 4.350 0.001 0.000 0.260 35 T C 1.772 176.643 174.700 0.285 0.000 1.156 35 T CA 0.127 62.461 62.100 0.390 0.000 1.072 35 T CB 0.240 69.312 68.868 0.341 0.000 0.937 35 T HN 0.342 nan 8.240 nan 0.000 0.528 36 Q N 1.427 121.340 119.800 0.188 0.000 2.364 36 Q HA 0.111 4.452 4.340 0.001 0.000 0.207 36 Q C 2.149 178.170 176.000 0.034 0.000 0.970 36 Q CA 1.378 57.257 55.803 0.127 0.000 0.888 36 Q CB -0.844 27.978 28.738 0.140 0.000 0.951 36 Q HN 0.614 nan 8.270 nan 0.000 0.469 37 A N 0.842 123.605 122.820 -0.095 0.000 1.940 37 A HA -0.127 4.193 4.320 0.001 0.000 0.219 37 A C 1.777 178.940 177.584 -0.702 0.000 1.176 37 A CA 1.276 52.999 52.037 -0.524 0.000 0.631 37 A CB -0.912 17.416 19.000 -1.120 0.000 0.814 37 A HN 0.342 nan 8.150 nan 0.000 0.446 38 F N 0.209 119.925 119.950 -0.389 0.000 2.069 38 F HA -0.152 4.376 4.527 0.002 0.000 0.298 38 F C 2.845 178.482 175.800 -0.271 0.000 1.113 38 F CA 1.293 59.106 58.000 -0.312 0.000 1.214 38 F CB -0.710 38.170 39.000 -0.200 0.000 0.978 38 F HN 0.254 nan 8.300 nan 0.000 0.474 39 A N -0.028 122.782 122.820 -0.017 0.000 1.902 39 A HA -0.189 4.132 4.320 0.001 0.000 0.217 39 A C 1.920 179.423 177.584 -0.135 0.000 1.181 39 A CA 2.058 54.054 52.037 -0.069 0.000 0.623 39 A CB -0.840 18.140 19.000 -0.034 0.000 0.818 39 A HN 0.306 nan 8.150 nan 0.000 0.443 40 D N 0.032 120.334 120.400 -0.164 0.000 2.117 40 D HA -0.109 4.531 4.640 0.001 0.000 0.197 40 D C 1.829 177.945 176.300 -0.307 0.000 0.987 40 D CA 1.122 55.036 54.000 -0.143 0.000 0.829 40 D CB -0.355 40.488 40.800 0.073 0.000 0.961 40 D HN 0.527 nan 8.370 nan 0.000 0.460 41 I N 0.513 120.708 120.570 -0.625 0.000 2.226 41 I HA -0.259 3.911 4.170 0.001 0.000 0.245 41 I C 2.277 178.266 176.117 -0.214 0.000 1.100 41 I CA 0.933 61.881 61.300 -0.587 0.000 1.374 41 I CB -0.059 37.517 38.000 -0.708 0.000 1.057 41 I HN -0.088 nan 8.210 nan 0.000 0.413 42 K N 1.405 121.697 120.400 -0.179 0.000 2.097 42 K HA -0.170 4.151 4.320 0.001 0.000 0.206 42 K C 2.202 178.738 176.600 -0.106 0.000 1.049 42 K CA 1.970 58.195 56.287 -0.103 0.000 0.933 42 K CB -0.437 31.996 32.500 -0.111 0.000 0.717 42 K HN 0.356 nan 8.250 nan 0.000 0.442 43 S N -0.460 115.139 115.700 -0.170 0.000 2.419 43 S HA -0.164 4.306 4.470 0.001 0.000 0.235 43 S C 1.424 175.846 174.600 -0.297 0.000 1.019 43 S CA 0.968 59.030 58.200 -0.230 0.000 0.982 43 S CB -0.596 62.429 63.200 -0.293 0.000 0.789 43 S HN 0.422 nan 8.310 nan 0.000 0.490 44 H N 0.665 119.645 119.070 -0.149 0.000 2.526 44 H HA 0.326 4.882 4.556 0.001 0.000 0.274 44 H C 1.756 177.064 175.328 -0.033 0.000 0.999 44 H CA 0.484 56.413 56.048 -0.199 0.000 1.157 44 H CB 0.290 29.565 29.762 -0.811 0.000 1.407 44 H HN 0.652 nan 8.280 nan 0.000 0.568 45 G N 0.420 109.274 108.800 0.090 0.000 2.179 45 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 45 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 45 G C 0.649 175.612 174.900 0.106 0.000 0.990 45 G CA 0.045 45.204 45.100 0.098 0.000 0.646 45 G HN 0.645 nan 8.290 nan 0.000 0.517 46 A N 0.527 123.447 122.820 0.166 0.000 2.466 46 A HA 0.524 4.844 4.320 0.001 0.000 0.238 46 A C 1.205 178.827 177.584 0.064 0.000 1.074 46 A CA 1.192 53.290 52.037 0.103 0.000 0.774 46 A CB 0.177 19.253 19.000 0.127 0.000 1.015 46 A HN 1.214 nan 8.150 nan 0.000 0.498 47 N N -0.861 117.880 118.700 0.068 0.000 2.197 47 N HA 0.148 4.889 4.740 0.001 0.000 0.201 47 N C -0.386 175.287 175.510 0.271 0.000 1.148 47 N CA 0.451 53.609 53.050 0.181 0.000 0.883 47 N CB 0.630 39.259 38.487 0.237 0.000 1.012 47 N HN 0.361 nan 8.380 nan 0.000 0.507 48 T N -0.097 114.559 114.554 0.171 0.000 2.956 48 T HA 0.469 4.820 4.350 0.001 0.000 0.312 48 T C -1.640 173.124 174.700 0.107 0.000 1.151 48 T CA -0.688 61.528 62.100 0.193 0.000 1.024 48 T CB 2.589 71.583 68.868 0.210 0.000 1.140 48 T HN -0.080 nan 8.240 nan 0.000 0.473 49 V N 2.785 122.772 119.914 0.122 0.000 2.588 49 V HA 0.693 4.814 4.120 0.001 0.000 0.304 49 V C -0.527 175.647 176.094 0.133 0.000 1.042 49 V CA -1.022 61.321 62.300 0.072 0.000 0.877 49 V CB 1.622 33.441 31.823 -0.005 0.000 0.996 49 V HN 0.821 nan 8.190 nan 0.000 0.425 50 R N 5.168 125.741 120.500 0.123 0.000 2.202 50 R HA 0.651 4.992 4.340 0.001 0.000 0.334 50 R C -1.483 174.913 176.300 0.161 0.000 1.036 50 R CA -0.363 55.840 56.100 0.173 0.000 0.878 50 R CB 1.324 31.747 30.300 0.204 0.000 1.067 50 R HN 0.629 nan 8.270 nan 0.000 0.457 51 V N 5.819 125.850 119.914 0.196 0.000 2.370 51 V HA 0.204 4.324 4.120 0.001 0.000 0.283 51 V C 0.036 176.222 176.094 0.154 0.000 1.023 51 V CA -0.907 61.499 62.300 0.176 0.000 0.857 51 V CB 1.616 33.581 31.823 0.236 0.000 0.985 51 V HN 0.521 nan 8.190 nan 0.000 0.443 52 V N 7.389 127.318 119.914 0.025 0.000 2.421 52 V HA 0.239 4.360 4.120 0.001 0.000 0.271 52 V C 0.193 176.209 176.094 -0.131 0.000 1.031 52 V CA 0.333 62.566 62.300 -0.111 0.000 1.032 52 V CB 0.183 31.677 31.823 -0.549 0.000 1.009 52 V HN 0.595 nan 8.190 nan 0.000 0.477 53 L N 3.851 125.067 121.223 -0.012 0.000 2.286 53 L HA 0.735 5.076 4.340 0.001 0.000 0.265 53 L C 0.040 176.866 176.870 -0.073 0.000 1.012 53 L CA -0.440 54.397 54.840 -0.005 0.000 0.818 53 L CB 2.207 44.336 42.059 0.117 0.000 1.337 53 L HN 0.585 nan 8.230 nan 0.000 0.438 54 S N -0.299 115.323 115.700 -0.130 0.000 2.526 54 S HA 0.304 4.775 4.470 0.001 0.000 0.293 54 S C 0.072 174.328 174.600 -0.573 0.000 1.092 54 S CA -0.770 57.349 58.200 -0.136 0.000 0.980 54 S CB 1.221 64.478 63.200 0.095 0.000 1.048 54 S HN 0.728 nan 8.310 nan 0.000 0.483 55 N N 2.741 121.039 118.700 -0.669 0.000 2.336 55 N HA 0.201 4.942 4.740 0.001 0.000 0.189 55 N C 1.203 176.471 175.510 -0.404 0.000 1.113 55 N CA 0.828 53.275 53.050 -1.005 0.000 0.858 55 N CB -0.030 38.014 38.487 -0.738 0.000 0.970 55 N HN 1.129 nan 8.380 nan 0.000 0.471 56 G N -0.639 108.038 108.800 -0.204 0.000 2.195 56 G HA2 -0.323 3.638 3.960 0.001 0.000 0.246 56 G HA3 -0.323 3.638 3.960 0.001 0.000 0.246 56 G C 0.790 175.649 174.900 -0.068 0.000 0.984 56 G CA 0.318 45.369 45.100 -0.081 0.000 0.633 56 G HN 0.236 nan 8.290 nan 0.000 0.525 57 V N 0.317 120.176 119.914 -0.092 0.000 2.307 57 V HA -0.058 4.063 4.120 0.001 0.000 0.245 57 V C 2.732 178.736 176.094 -0.150 0.000 1.045 57 V CA 2.695 64.938 62.300 -0.096 0.000 1.024 57 V CB -0.341 31.430 31.823 -0.087 0.000 0.651 57 V HN 0.499 nan 8.190 nan 0.000 0.449 58 R N -2.833 117.528 120.500 -0.232 0.000 2.191 58 R HA 0.112 4.452 4.340 0.001 0.000 0.196 58 R C 0.747 176.688 176.300 -0.598 0.000 0.991 58 R CA 0.255 56.029 56.100 -0.543 0.000 1.075 58 R CB 0.330 30.006 30.300 -1.040 0.000 1.040 58 R HN 0.390 nan 8.270 nan 0.000 0.526 59 W N 0.356 121.704 121.300 0.080 0.000 3.330 59 W HA 0.416 5.076 4.660 0.000 0.000 0.364 59 W C -0.037 176.497 176.519 0.025 0.000 1.369 59 W CA -0.751 56.654 57.345 0.101 0.000 1.094 59 W CB 0.088 29.685 29.460 0.227 0.000 1.857 59 W HN -0.254 nan 8.180 nan 0.000 0.646 60 S N 1.021 116.892 115.700 0.284 0.000 2.489 60 S HA 0.127 4.598 4.470 0.001 0.000 0.277 60 S C 0.018 174.656 174.600 0.064 0.000 1.230 60 S CA -0.471 57.802 58.200 0.120 0.000 1.053 60 S CB 0.687 63.943 63.200 0.092 0.000 0.955 60 S HN 0.207 nan 8.310 nan 0.000 0.488 61 K N 2.901 123.310 120.400 0.015 0.000 2.489 61 K HA -0.004 4.317 4.320 0.001 0.000 0.278 61 K C -0.606 176.012 176.600 0.030 0.000 1.000 61 K CA 0.145 56.412 56.287 -0.033 0.000 1.012 61 K CB 0.130 32.617 32.500 -0.022 0.000 0.903 61 K HN 0.496 nan 8.250 nan 0.000 0.485 62 N N 2.128 120.862 118.700 0.056 0.000 2.437 62 N HA 0.182 4.923 4.740 0.001 0.000 0.243 62 N C -0.146 175.494 175.510 0.217 0.000 1.041 62 N CA -0.300 52.837 53.050 0.144 0.000 0.940 62 N CB 1.687 40.287 38.487 0.188 0.000 1.133 62 N HN 0.674 nan 8.380 nan 0.000 0.506 63 G N 2.174 111.059 108.800 0.142 0.000 2.651 63 G HA2 0.108 4.069 3.960 0.001 0.000 0.260 63 G HA3 0.108 4.069 3.960 0.001 0.000 0.260 63 G C -1.313 173.639 174.900 0.086 0.000 1.216 63 G CA -1.004 44.167 45.100 0.119 0.000 0.913 63 G HN 0.310 nan 8.290 nan 0.000 0.535 64 P HA -0.098 nan 4.420 nan 0.000 0.215 64 P C 2.158 179.476 177.300 0.031 0.000 1.157 64 P CA 1.630 64.745 63.100 0.025 0.000 0.874 64 P CB 0.142 31.850 31.700 0.014 0.000 0.790 65 S N -0.815 114.904 115.700 0.033 0.000 2.402 65 S HA -0.161 4.309 4.470 0.001 0.000 0.229 65 S C 1.765 176.385 174.600 0.034 0.000 1.021 65 S CA 1.425 59.640 58.200 0.025 0.000 0.974 65 S CB -1.083 62.130 63.200 0.022 0.000 0.800 65 S HN 0.253 nan 8.310 nan 0.000 0.484 66 D N 1.547 121.983 120.400 0.060 0.000 2.097 66 D HA -0.081 4.559 4.640 0.001 0.000 0.197 66 D C 1.867 178.212 176.300 0.076 0.000 0.984 66 D CA 1.006 55.062 54.000 0.094 0.000 0.826 66 D CB -0.338 40.544 40.800 0.136 0.000 0.973 66 D HN 0.204 nan 8.370 nan 0.000 0.460 67 V N 1.127 121.085 119.914 0.074 0.000 2.407 67 V HA -0.179 3.942 4.120 0.001 0.000 0.248 67 V C 2.703 178.803 176.094 0.009 0.000 1.055 67 V CA 1.661 63.993 62.300 0.053 0.000 1.049 67 V CB -0.964 30.904 31.823 0.076 0.000 0.662 67 V HN 0.309 nan 8.190 nan 0.000 0.455 68 A N 0.278 123.102 122.820 0.006 0.000 1.908 68 A HA -0.301 4.020 4.320 0.001 0.000 0.218 68 A C 2.229 179.779 177.584 -0.055 0.000 1.181 68 A CA 2.194 54.221 52.037 -0.016 0.000 0.627 68 A CB -0.858 18.136 19.000 -0.009 0.000 0.818 68 A HN 0.640 nan 8.150 nan 0.000 0.445 69 N N 0.071 118.739 118.700 -0.055 0.000 2.084 69 N HA -0.149 4.591 4.740 0.001 0.000 0.190 69 N C 1.750 177.139 175.510 -0.200 0.000 1.030 69 N CA 1.877 54.870 53.050 -0.094 0.000 0.849 69 N CB -0.146 38.315 38.487 -0.044 0.000 1.012 69 N HN 0.230 nan 8.380 nan 0.000 0.423 70 V N 1.925 121.706 119.914 -0.222 0.000 2.287 70 V HA -0.242 3.879 4.120 0.001 0.000 0.248 70 V C 2.399 178.272 176.094 -0.368 0.000 1.053 70 V CA 1.535 63.592 62.300 -0.406 0.000 1.027 70 V CB -0.418 31.232 31.823 -0.288 0.000 0.646 70 V HN 0.322 nan 8.190 nan 0.000 0.447 71 I N 0.847 121.314 120.570 -0.172 0.000 2.286 71 I HA -0.236 3.935 4.170 0.001 0.000 0.248 71 I C 2.680 178.700 176.117 -0.161 0.000 1.115 71 I CA 1.771 63.007 61.300 -0.107 0.000 1.392 71 I CB -0.521 37.465 38.000 -0.023 0.000 1.065 71 I HN 0.500 nan 8.210 nan 0.000 0.418 72 S N 1.286 116.879 115.700 -0.179 0.000 2.382 72 S HA -0.132 4.339 4.470 0.001 0.000 0.228 72 S C 1.997 176.460 174.600 -0.230 0.000 1.027 72 S CA 0.951 59.043 58.200 -0.179 0.000 0.991 72 S CB -0.756 62.360 63.200 -0.140 0.000 0.823 72 S HN 0.425 nan 8.310 nan 0.000 0.469 73 L N 0.546 121.554 121.223 -0.358 0.000 2.109 73 L HA -0.043 4.297 4.340 0.001 0.000 0.207 73 L C 2.939 179.575 176.870 -0.391 0.000 1.086 73 L CA 0.861 55.428 54.840 -0.454 0.000 0.760 73 L CB -0.781 40.791 42.059 -0.811 0.000 0.910 73 L HN 0.445 nan 8.230 nan 0.000 0.437 74 c N 0.208 118.584 118.600 -0.372 0.000 2.436 74 c HA -0.172 4.399 4.570 0.001 0.000 0.277 74 c C 2.822 176.848 174.090 -0.107 0.000 1.241 74 c CA 0.912 57.176 56.329 -0.108 0.000 1.721 74 c CB -0.619 41.904 42.510 0.021 0.000 2.043 74 c HN 0.437 nan 8.230 nan 0.000 0.472 75 K N 0.223 120.565 120.400 -0.096 0.000 2.057 75 K HA -0.179 4.142 4.320 0.001 0.000 0.207 75 K C 2.139 178.646 176.600 -0.155 0.000 1.049 75 K CA 1.384 57.640 56.287 -0.052 0.000 0.931 75 K CB -0.277 32.121 32.500 -0.169 0.000 0.714 75 K HN 0.593 nan 8.250 nan 0.000 0.440 76 Q N 0.371 120.074 119.800 -0.161 0.000 2.226 76 Q HA -0.062 4.279 4.340 0.001 0.000 0.204 76 Q C 1.105 176.996 176.000 -0.181 0.000 0.975 76 Q CA 0.843 56.559 55.803 -0.145 0.000 0.866 76 Q CB 0.063 28.727 28.738 -0.122 0.000 0.915 76 Q HN 0.299 nan 8.270 nan 0.000 0.440 77 N N 0.446 119.018 118.700 -0.213 0.000 2.270 77 N HA 0.085 4.826 4.740 0.001 0.000 0.198 77 N C -0.694 174.602 175.510 -0.357 0.000 1.117 77 N CA 0.088 53.012 53.050 -0.210 0.000 0.845 77 N CB 0.530 38.948 38.487 -0.114 0.000 0.980 77 N HN 0.131 nan 8.380 nan 0.000 0.486 78 R N 0.231 120.311 120.500 -0.699 0.000 3.336 78 R HA -0.142 4.198 4.340 0.001 0.000 0.260 78 R C -0.906 174.826 176.300 -0.947 0.000 1.032 78 R CA 0.486 55.682 56.100 -1.506 0.000 0.693 78 R CB -2.111 27.697 30.300 -0.819 0.000 1.134 78 R HN 0.219 nan 8.270 nan 0.000 0.433 79 L N 0.819 121.732 121.223 -0.517 0.000 2.365 79 L HA 0.535 4.876 4.340 0.001 0.000 0.273 79 L C 0.582 177.619 176.870 0.278 0.000 1.000 79 L CA -1.336 53.499 54.840 -0.009 0.000 0.819 79 L CB 1.552 43.637 42.059 0.043 0.000 1.284 79 L HN -0.038 nan 8.230 nan 0.000 0.418 80 I N 1.424 122.201 120.570 0.345 0.000 2.529 80 I HA 0.010 4.180 4.170 0.001 0.000 0.284 80 I C 0.135 176.400 176.117 0.247 0.000 1.082 80 I CA 0.017 61.489 61.300 0.286 0.000 1.406 80 I CB 1.098 39.191 38.000 0.155 0.000 1.405 80 I HN 0.605 nan 8.210 nan 0.000 0.548 81 c N 8.192 126.929 118.600 0.229 0.000 2.251 81 c HA 0.413 4.984 4.570 0.001 0.000 0.323 81 c C 0.503 174.707 174.090 0.190 0.000 1.241 81 c CA -0.712 55.742 56.329 0.210 0.000 1.601 81 c CB -0.108 42.513 42.510 0.185 0.000 2.251 81 c HN 0.764 nan 8.230 nan 0.000 0.488 82 M N 7.513 127.229 119.600 0.193 0.000 2.080 82 M HA 0.441 4.921 4.480 0.001 0.000 0.350 82 M C -1.147 175.276 176.300 0.206 0.000 1.143 82 M CA -0.257 55.148 55.300 0.176 0.000 1.064 82 M CB 0.169 32.876 32.600 0.179 0.000 1.429 82 M HN 0.573 nan 8.290 nan 0.000 0.418 83 L N 4.623 125.972 121.223 0.210 0.000 2.350 83 L HA 0.438 4.779 4.340 0.001 0.000 0.275 83 L C -0.216 176.922 176.870 0.446 0.000 1.099 83 L CA -0.406 54.637 54.840 0.338 0.000 0.808 83 L CB 0.955 43.271 42.059 0.429 0.000 1.149 83 L HN 0.651 nan 8.230 nan 0.000 0.442 84 E N 1.662 122.153 120.200 0.484 0.000 2.331 84 E HA 0.457 4.807 4.350 0.001 0.000 0.275 84 E C -1.479 175.378 176.600 0.429 0.000 0.895 84 E CA -0.826 55.879 56.400 0.507 0.000 0.753 84 E CB 1.924 31.856 29.700 0.387 0.000 1.216 84 E HN 0.132 nan 8.360 nan 0.000 0.434 85 V N 3.683 123.847 119.914 0.417 0.000 2.368 85 V HA 0.095 4.216 4.120 0.001 0.000 0.266 85 V C 0.415 176.641 176.094 0.219 0.000 1.045 85 V CA -0.226 62.174 62.300 0.166 0.000 0.899 85 V CB 0.388 32.215 31.823 0.007 0.000 1.006 85 V HN 0.853 nan 8.190 nan 0.000 0.470 86 H N 2.339 121.519 119.070 0.182 0.000 2.529 86 H HA -0.030 4.526 4.556 0.001 0.000 0.277 86 H C 1.495 177.112 175.328 0.482 0.000 0.999 86 H CA 1.331 57.569 56.048 0.317 0.000 1.256 86 H CB 0.276 30.174 29.762 0.227 0.000 1.402 86 H HN 0.773 nan 8.280 nan 0.000 0.566 87 D N -1.305 119.367 120.400 0.453 0.000 2.309 87 D HA -0.131 4.509 4.640 0.001 0.000 0.212 87 D C 1.890 178.260 176.300 0.117 0.000 0.968 87 D CA 1.447 55.627 54.000 0.299 0.000 0.882 87 D CB -0.122 40.741 40.800 0.105 0.000 0.918 87 D HN 0.514 nan 8.370 nan 0.000 0.503 88 T N -2.559 112.033 114.554 0.064 0.000 3.085 88 T HA -0.053 4.297 4.350 0.001 0.000 0.263 88 T C 1.026 175.697 174.700 -0.048 0.000 1.127 88 T CA 0.045 62.125 62.100 -0.033 0.000 1.103 88 T CB -0.608 68.212 68.868 -0.081 0.000 0.921 88 T HN -0.098 nan 8.240 nan 0.000 0.510 89 T N 2.655 117.221 114.554 0.019 0.000 2.800 89 T HA 0.358 4.708 4.350 0.001 0.000 0.283 89 T C 1.465 176.085 174.700 -0.134 0.000 0.999 89 T CA 0.910 63.014 62.100 0.006 0.000 1.176 89 T CB -0.310 68.677 68.868 0.198 0.000 0.973 89 T HN 0.798 nan 8.240 nan 0.000 0.519 90 G N 2.740 111.249 108.800 -0.485 0.000 2.153 90 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 90 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 90 G C 0.046 174.603 174.900 -0.573 0.000 0.994 90 G CA 0.125 44.544 45.100 -1.136 0.000 0.698 90 G HN 0.921 nan 8.290 nan 0.000 0.521 91 Y N 0.477 120.516 120.300 -0.434 0.000 2.811 91 Y HA 0.274 4.825 4.550 0.001 0.000 0.334 91 Y C 1.653 177.459 175.900 -0.157 0.000 1.247 91 Y CA 1.936 59.866 58.100 -0.283 0.000 1.526 91 Y CB 0.448 38.696 38.460 -0.352 0.000 1.284 91 Y HN 1.313 nan 8.280 nan 0.000 0.586 92 G N 3.675 111.975 108.800 -0.833 0.000 2.232 92 G HA2 -0.297 3.664 3.960 0.001 0.000 0.226 92 G HA3 -0.297 3.664 3.960 0.001 0.000 0.226 92 G C 0.767 175.518 174.900 -0.249 0.000 0.996 92 G CA 0.524 45.325 45.100 -0.498 0.000 0.626 92 G HN 0.662 nan 8.290 nan 0.000 0.509 93 E N -0.642 119.434 120.200 -0.207 0.000 2.564 93 E HA 0.207 4.558 4.350 0.001 0.000 0.203 93 E C 0.899 177.513 176.600 0.023 0.000 0.867 93 E CA 0.187 56.569 56.400 -0.031 0.000 1.250 93 E CB 0.236 29.994 29.700 0.096 0.000 1.215 93 E HN 0.249 nan 8.360 nan 0.000 0.566 94 Q N 1.717 121.505 119.800 -0.021 0.000 2.286 94 Q HA 0.136 4.477 4.340 0.001 0.000 0.267 94 Q C -0.736 175.254 176.000 -0.017 0.000 1.028 94 Q CA 0.066 55.913 55.803 0.074 0.000 0.901 94 Q CB 1.240 30.035 28.738 0.095 0.000 1.183 94 Q HN 0.046 nan 8.270 nan 0.000 0.392 95 S N 3.474 119.177 115.700 0.005 0.000 2.549 95 S HA 0.402 4.872 4.470 0.001 0.000 0.286 95 S C 0.881 175.455 174.600 -0.044 0.000 1.314 95 S CA 0.824 59.007 58.200 -0.029 0.000 1.062 95 S CB -0.211 62.980 63.200 -0.016 0.000 0.865 95 S HN 1.293 nan 8.310 nan 0.000 0.498 96 G N 2.678 111.450 108.800 -0.047 0.000 2.155 96 G HA2 -0.155 3.806 3.960 0.001 0.000 0.257 96 G HA3 -0.155 3.806 3.960 0.001 0.000 0.257 96 G C 0.277 175.148 174.900 -0.048 0.000 0.983 96 G CA 0.195 45.263 45.100 -0.053 0.000 0.676 96 G HN 1.351 nan 8.290 nan 0.000 0.528 97 A N -0.168 122.652 122.820 0.000 0.000 2.386 97 A HA 0.732 5.053 4.320 0.001 0.000 0.248 97 A C 0.973 178.628 177.584 0.118 0.000 1.082 97 A CA 1.038 53.104 52.037 0.049 0.000 0.789 97 A CB 0.688 19.739 19.000 0.086 0.000 1.025 97 A HN 1.648 nan 8.150 nan 0.000 0.490 98 S N 0.075 115.789 115.700 0.023 0.000 2.592 98 S HA 0.475 4.945 4.470 0.001 0.000 0.271 98 S C 0.735 175.211 174.600 -0.206 0.000 1.326 98 S CA 0.069 58.238 58.200 -0.051 0.000 1.024 98 S CB 0.125 63.284 63.200 -0.068 0.000 0.921 98 S HN 1.233 nan 8.310 nan 0.000 0.527 99 T N 2.453 116.803 114.554 -0.340 0.000 2.816 99 T HA 0.359 4.710 4.350 0.001 0.000 0.282 99 T C 1.581 176.104 174.700 -0.295 0.000 0.993 99 T CA -0.717 61.042 62.100 -0.567 0.000 0.994 99 T CB 0.342 68.935 68.868 -0.458 0.000 1.025 99 T HN 0.555 nan 8.240 nan 0.000 0.529 100 L N -0.040 121.026 121.223 -0.262 0.000 2.141 100 L HA 0.002 4.343 4.340 0.001 0.000 0.209 100 L C 2.557 179.394 176.870 -0.054 0.000 1.094 100 L CA 1.375 56.149 54.840 -0.110 0.000 0.763 100 L CB -0.568 41.445 42.059 -0.077 0.000 0.908 100 L HN 0.791 nan 8.230 nan 0.000 0.437 101 D N -0.314 120.039 120.400 -0.078 0.000 2.144 101 D HA -0.211 4.430 4.640 0.001 0.000 0.199 101 D C 2.253 178.540 176.300 -0.022 0.000 0.984 101 D CA 1.198 55.176 54.000 -0.037 0.000 0.834 101 D CB 0.161 40.935 40.800 -0.042 0.000 0.955 101 D HN 0.284 nan 8.370 nan 0.000 0.465 102 Q N -0.467 119.302 119.800 -0.051 0.000 2.167 102 Q HA -0.022 4.319 4.340 0.001 0.000 0.202 102 Q C 2.165 178.150 176.000 -0.026 0.000 0.970 102 Q CA 1.185 56.965 55.803 -0.038 0.000 0.855 102 Q CB -0.066 28.634 28.738 -0.063 0.000 0.911 102 Q HN 0.308 nan 8.270 nan 0.000 0.438 103 A N 0.303 123.108 122.820 -0.024 0.000 1.877 103 A HA -0.145 4.176 4.320 0.001 0.000 0.216 103 A C 2.309 179.929 177.584 0.060 0.000 1.186 103 A CA 1.320 53.350 52.037 -0.012 0.000 0.620 103 A CB -0.744 18.309 19.000 0.088 0.000 0.822 103 A HN 0.213 nan 8.150 nan 0.000 0.443 104 V N 0.821 120.828 119.914 0.156 0.000 2.332 104 V HA -0.272 3.848 4.120 0.001 0.000 0.248 104 V C 2.170 178.334 176.094 0.116 0.000 1.055 104 V CA 2.315 64.731 62.300 0.193 0.000 1.038 104 V CB -0.895 30.982 31.823 0.089 0.000 0.651 104 V HN 0.505 nan 8.190 nan 0.000 0.450 105 D N -0.936 119.507 120.400 0.071 0.000 2.133 105 D HA -0.234 4.406 4.640 0.001 0.000 0.195 105 D C 1.922 178.267 176.300 0.075 0.000 0.997 105 D CA 1.815 55.855 54.000 0.067 0.000 0.840 105 D CB -0.309 40.520 40.800 0.048 0.000 0.947 105 D HN 0.614 nan 8.370 nan 0.000 0.452 106 Y N -0.227 120.005 120.300 -0.113 0.000 2.200 106 Y HA -0.159 4.392 4.550 0.001 0.000 0.290 106 Y C 2.069 177.863 175.900 -0.177 0.000 1.137 106 Y CA 1.333 59.313 58.100 -0.200 0.000 1.163 106 Y CB -0.718 37.525 38.460 -0.362 0.000 0.988 106 Y HN -0.004 nan 8.280 nan 0.000 0.518 107 W N 0.413 121.635 121.300 -0.131 0.000 2.338 107 W HA -0.213 4.448 4.660 0.001 0.000 0.304 107 W C 2.347 178.812 176.519 -0.091 0.000 1.212 107 W CA 1.369 58.550 57.345 -0.273 0.000 1.264 107 W CB -0.497 28.715 29.460 -0.414 0.000 1.142 107 W HN 0.018 nan 8.180 nan 0.000 0.512 108 I N 0.257 120.949 120.570 0.204 0.000 2.286 108 I HA -0.305 3.865 4.170 0.001 0.000 0.248 108 I C 2.483 178.700 176.117 0.167 0.000 1.115 108 I CA 1.659 63.135 61.300 0.294 0.000 1.392 108 I CB -0.611 37.514 38.000 0.209 0.000 1.065 108 I HN 0.114 nan 8.210 nan 0.000 0.418 109 E N 1.499 121.726 120.200 0.046 0.000 2.110 109 E HA -0.212 4.139 4.350 0.001 0.000 0.193 109 E C 2.079 178.663 176.600 -0.026 0.000 0.988 109 E CA 1.115 57.514 56.400 -0.001 0.000 0.804 109 E CB -0.028 29.658 29.700 -0.023 0.000 0.745 109 E HN 0.505 nan 8.360 nan 0.000 0.458 110 L N 0.879 122.052 121.223 -0.082 0.000 2.599 110 L HA 0.018 4.359 4.340 0.001 0.000 0.230 110 L C 2.373 179.305 176.870 0.104 0.000 1.141 110 L CA 0.099 54.916 54.840 -0.038 0.000 0.877 110 L CB -0.237 41.750 42.059 -0.120 0.000 1.009 110 L HN 0.120 nan 8.230 nan 0.000 0.447 111 K N 1.003 121.500 120.400 0.161 0.000 2.034 111 K HA -0.283 4.037 4.320 0.001 0.000 0.214 111 K C 2.357 178.946 176.600 -0.018 0.000 1.051 111 K CA 2.209 58.538 56.287 0.069 0.000 0.931 111 K CB -0.076 32.407 32.500 -0.028 0.000 0.715 111 K HN 0.403 nan 8.250 nan 0.000 0.446 112 S N 0.239 115.936 115.700 -0.004 0.000 2.400 112 S HA -0.125 4.346 4.470 0.001 0.000 0.232 112 S C 2.027 176.633 174.600 0.010 0.000 1.025 112 S CA 1.360 59.554 58.200 -0.010 0.000 0.993 112 S CB -0.673 62.523 63.200 -0.007 0.000 0.808 112 S HN 0.328 nan 8.310 nan 0.000 0.478 113 V N -1.303 118.629 119.914 0.030 0.000 3.235 113 V HA 0.333 4.454 4.120 0.001 0.000 0.259 113 V C 1.894 178.035 176.094 0.078 0.000 1.133 113 V CA 0.689 63.014 62.300 0.041 0.000 1.128 113 V CB -0.773 31.071 31.823 0.035 0.000 0.757 113 V HN 0.485 nan 8.190 nan 0.000 0.469 114 L N -0.805 120.484 121.223 0.110 0.000 2.316 114 L HA 0.228 4.568 4.340 0.001 0.000 0.207 114 L C 1.212 178.242 176.870 0.267 0.000 1.070 114 L CA 0.139 55.094 54.840 0.192 0.000 0.820 114 L CB -0.247 41.928 42.059 0.193 0.000 0.992 114 L HN 0.268 nan 8.230 nan 0.000 0.466 115 Q N 0.969 120.832 119.800 0.105 0.000 2.330 115 Q HA 0.146 4.486 4.340 0.001 0.000 0.279 115 Q C 1.078 177.092 176.000 0.024 0.000 1.024 115 Q CA 1.121 56.942 55.803 0.030 0.000 0.900 115 Q CB 0.636 29.319 28.738 -0.092 0.000 1.221 115 Q HN 0.446 nan 8.270 nan 0.000 0.396 116 G N 2.434 111.219 108.800 -0.025 0.000 2.195 116 G HA2 -0.218 3.742 3.960 0.001 0.000 0.246 116 G HA3 -0.218 3.742 3.960 0.001 0.000 0.246 116 G C 0.318 175.247 174.900 0.048 0.000 0.984 116 G CA 0.021 45.114 45.100 -0.011 0.000 0.633 116 G HN 0.557 nan 8.290 nan 0.000 0.525 117 E N 0.266 120.525 120.200 0.099 0.000 2.496 117 E HA 0.247 4.597 4.350 0.001 0.000 0.200 117 E C 1.385 178.064 176.600 0.131 0.000 1.016 117 E CA 0.133 56.664 56.400 0.218 0.000 0.962 117 E CB 0.340 30.194 29.700 0.257 0.000 1.071 117 E HN 0.599 nan 8.360 nan 0.000 0.457 118 E N 0.732 120.847 120.200 -0.141 0.000 2.333 118 E HA -0.125 4.226 4.350 0.001 0.000 0.198 118 E C 1.070 177.556 176.600 -0.191 0.000 1.007 118 E CA 0.762 57.000 56.400 -0.271 0.000 0.845 118 E CB 0.107 29.562 29.700 -0.408 0.000 0.766 118 E HN 0.177 nan 8.360 nan 0.000 0.507 119 D N -0.978 119.239 120.400 -0.304 0.000 2.323 119 D HA -0.055 4.586 4.640 0.001 0.000 0.209 119 D C 0.667 176.538 176.300 -0.714 0.000 0.973 119 D CA 0.826 54.478 54.000 -0.580 0.000 0.874 119 D CB 0.228 40.472 40.800 -0.926 0.000 0.930 119 D HN 0.351 nan 8.370 nan 0.000 0.521 120 Y N -0.436 119.809 120.300 -0.093 0.000 2.467 120 Y HA 0.207 4.758 4.550 0.001 0.000 0.259 120 Y C 0.590 176.516 175.900 0.044 0.000 1.084 120 Y CA -0.130 57.944 58.100 -0.044 0.000 1.275 120 Y CB 1.062 39.528 38.460 0.011 0.000 1.208 120 Y HN -0.317 nan 8.280 nan 0.000 0.511 121 V N 2.208 122.249 119.914 0.211 0.000 2.588 121 V HA 0.386 4.507 4.120 0.001 0.000 0.304 121 V C -0.602 175.597 176.094 0.176 0.000 1.042 121 V CA -1.094 61.330 62.300 0.207 0.000 0.877 121 V CB 2.279 34.246 31.823 0.239 0.000 0.996 121 V HN -0.004 nan 8.190 nan 0.000 0.425 122 L N 5.346 126.637 121.223 0.112 0.000 2.317 122 L HA 0.613 4.953 4.340 0.001 0.000 0.281 122 L C -0.590 176.250 176.870 -0.050 0.000 1.024 122 L CA -0.485 54.390 54.840 0.058 0.000 0.810 122 L CB 1.933 44.041 42.059 0.082 0.000 1.240 122 L HN 0.479 nan 8.230 nan 0.000 0.427 123 I N 2.927 123.378 120.570 -0.198 0.000 2.307 123 I HA 0.179 4.350 4.170 0.001 0.000 0.289 123 I C 0.039 175.939 176.117 -0.362 0.000 1.021 123 I CA -0.101 60.891 61.300 -0.515 0.000 1.224 123 I CB 1.001 38.439 38.000 -0.936 0.000 1.376 123 I HN 0.626 nan 8.210 nan 0.000 0.470 124 N N 7.021 125.623 118.700 -0.162 0.000 2.469 124 N HA 0.266 5.006 4.740 0.001 0.000 0.239 124 N C 1.205 176.780 175.510 0.107 0.000 1.053 124 N CA -0.386 52.682 53.050 0.030 0.000 0.937 124 N CB 0.808 39.396 38.487 0.168 0.000 1.163 124 N HN 0.595 nan 8.380 nan 0.000 0.509 125 I N 1.982 122.559 120.570 0.011 0.000 2.113 125 I HA -0.177 3.994 4.170 0.001 0.000 0.242 125 I C 1.349 177.719 176.117 0.423 0.000 1.064 125 I CA 1.002 62.389 61.300 0.146 0.000 1.320 125 I CB -0.331 37.681 38.000 0.019 0.000 1.028 125 I HN 0.520 nan 8.210 nan 0.000 0.406 126 G N 0.577 109.524 108.800 0.245 0.000 2.760 126 G HA2 0.175 4.136 3.960 0.001 0.000 0.296 126 G HA3 0.175 4.136 3.960 0.001 0.000 0.296 126 G C -1.197 173.784 174.900 0.136 0.000 1.427 126 G CA -0.590 44.623 45.100 0.188 0.000 1.109 126 G HN 0.129 nan 8.290 nan 0.000 0.553 127 N N 1.608 120.375 118.700 0.112 0.000 2.492 127 N HA 0.017 4.758 4.740 0.001 0.000 0.262 127 N C 0.220 175.732 175.510 0.002 0.000 1.202 127 N CA 0.282 53.373 53.050 0.067 0.000 0.926 127 N CB 0.413 38.813 38.487 -0.145 0.000 1.078 127 N HN 0.668 nan 8.380 nan 0.000 0.454 128 E N 1.313 121.513 120.200 0.000 0.000 2.023 128 E HA -0.168 4.183 4.350 0.001 0.000 0.164 128 E C -1.740 174.815 176.600 -0.075 0.000 1.456 128 E CA -0.221 56.163 56.400 -0.027 0.000 0.617 128 E CB -0.300 29.445 29.700 0.075 0.000 1.042 128 E HN 0.617 nan 8.360 nan 0.000 0.301 129 P HA -0.109 nan 4.420 nan 0.000 0.237 129 P C -0.376 176.471 177.300 -0.754 0.000 1.178 129 P CA 1.193 64.102 63.100 -0.318 0.000 0.766 129 P CB 0.176 31.726 31.700 -0.251 0.000 0.876 130 Y N -1.274 119.007 120.300 -0.030 0.000 2.524 130 Y HA 0.576 5.127 4.550 0.001 0.000 0.347 130 Y C 1.423 177.058 175.900 -0.443 0.000 1.005 130 Y CA -0.891 57.142 58.100 -0.111 0.000 1.025 130 Y CB 1.216 39.674 38.460 -0.003 0.000 1.275 130 Y HN -0.214 nan 8.280 nan 0.000 0.460 131 G N 0.546 109.041 108.800 -0.509 0.000 2.928 131 G HA2 0.029 3.990 3.960 0.001 0.000 0.163 131 G HA3 0.029 3.990 3.960 0.001 0.000 0.163 131 G C 0.336 175.096 174.900 -0.233 0.000 1.573 131 G CA -0.351 44.155 45.100 -0.990 0.000 1.084 131 G HN 0.625 nan 8.290 nan 0.000 0.569 132 N N 0.083 118.836 118.700 0.087 0.000 2.205 132 N HA 0.067 4.808 4.740 0.001 0.000 0.201 132 N C -0.257 175.319 175.510 0.111 0.000 1.128 132 N CA -0.121 53.039 53.050 0.183 0.000 0.867 132 N CB 0.559 39.323 38.487 0.462 0.000 0.996 132 N HN 0.520 nan 8.380 nan 0.000 0.503 133 D N 0.236 120.677 120.400 0.069 0.000 2.472 133 D HA 0.061 4.701 4.640 0.001 0.000 0.248 133 D C 0.931 177.244 176.300 0.021 0.000 1.174 133 D CA 0.280 54.308 54.000 0.046 0.000 0.883 133 D CB 0.844 41.651 40.800 0.012 0.000 1.149 133 D HN -0.139 nan 8.370 nan 0.000 0.488 134 S N 3.048 118.761 115.700 0.023 0.000 2.359 134 S HA -0.203 4.267 4.470 0.001 0.000 0.224 134 S C 2.004 176.595 174.600 -0.014 0.000 1.035 134 S CA 1.088 59.286 58.200 -0.003 0.000 1.018 134 S CB -0.333 62.877 63.200 0.015 0.000 0.876 134 S HN 0.719 nan 8.310 nan 0.000 0.448 135 A N 1.341 124.163 122.820 0.002 0.000 1.972 135 A HA -0.117 4.204 4.320 0.001 0.000 0.219 135 A C 2.374 179.960 177.584 0.004 0.000 1.169 135 A CA 2.055 54.095 52.037 0.005 0.000 0.635 135 A CB -1.087 17.923 19.000 0.016 0.000 0.810 135 A HN 0.654 nan 8.150 nan 0.000 0.446 136 T N -3.450 111.117 114.554 0.021 0.000 3.009 136 T HA 0.024 4.375 4.350 0.001 0.000 0.258 136 T C 1.651 176.250 174.700 -0.168 0.000 1.063 136 T CA 0.986 63.122 62.100 0.059 0.000 1.139 136 T CB -0.486 68.532 68.868 0.251 0.000 0.890 136 T HN 0.030 nan 8.240 nan 0.000 0.471 137 V N 2.329 122.158 119.914 -0.142 0.000 2.392 137 V HA -0.095 4.025 4.120 0.001 0.000 0.249 137 V C 3.186 179.154 176.094 -0.211 0.000 1.059 137 V CA 1.637 63.790 62.300 -0.246 0.000 1.051 137 V CB -1.335 30.386 31.823 -0.171 0.000 0.658 137 V HN 0.674 nan 8.190 nan 0.000 0.455 138 A N -0.308 122.438 122.820 -0.123 0.000 2.125 138 A HA 0.026 4.347 4.320 0.001 0.000 0.219 138 A C 2.133 179.682 177.584 -0.058 0.000 1.156 138 A CA 1.647 53.644 52.037 -0.066 0.000 0.671 138 A CB -0.404 18.573 19.000 -0.038 0.000 0.794 138 A HN 0.600 nan 8.150 nan 0.000 0.459 139 A N -2.372 120.373 122.820 -0.124 0.000 2.308 139 A HA 0.229 4.549 4.320 0.001 0.000 0.217 139 A C 1.428 178.908 177.584 -0.173 0.000 1.216 139 A CA 0.410 52.383 52.037 -0.108 0.000 0.864 139 A CB -0.716 18.247 19.000 -0.061 0.000 0.902 139 A HN 0.771 nan 8.150 nan 0.000 0.499 140 W N 1.105 122.128 121.300 -0.462 0.000 2.317 140 W HA -0.308 4.353 4.660 0.001 0.000 0.318 140 W C 2.163 178.644 176.519 -0.063 0.000 1.227 140 W CA 2.854 59.978 57.345 -0.368 0.000 1.269 140 W CB -0.247 29.037 29.460 -0.294 0.000 1.155 140 W HN 0.336 nan 8.180 nan 0.000 0.484 141 A N -0.795 122.029 122.820 0.007 0.000 1.873 141 A HA -0.217 4.103 4.320 0.001 0.000 0.215 141 A C 1.986 179.435 177.584 -0.226 0.000 1.186 141 A CA 2.547 54.446 52.037 -0.230 0.000 0.616 141 A CB -1.675 17.403 19.000 0.130 0.000 0.823 141 A HN 0.398 nan 8.150 nan 0.000 0.442 142 T N -0.863 113.626 114.554 -0.109 0.000 2.821 142 T HA -0.129 4.222 4.350 0.001 0.000 0.267 142 T C 1.520 176.159 174.700 -0.101 0.000 1.046 142 T CA 1.811 63.862 62.100 -0.082 0.000 1.139 142 T CB -0.533 68.312 68.868 -0.038 0.000 0.871 142 T HN 0.418 nan 8.240 nan 0.000 0.454 143 D N 0.628 120.966 120.400 -0.103 0.000 2.117 143 D HA -0.039 4.601 4.640 0.001 0.000 0.198 143 D C 2.310 178.534 176.300 -0.128 0.000 0.982 143 D CA 1.422 55.384 54.000 -0.064 0.000 0.828 143 D CB -0.703 40.129 40.800 0.054 0.000 0.967 143 D HN 0.401 nan 8.370 nan 0.000 0.464 144 T N 0.182 114.567 114.554 -0.281 0.000 2.777 144 T HA -0.080 4.271 4.350 0.001 0.000 0.266 144 T C 2.181 176.750 174.700 -0.219 0.000 1.040 144 T CA 1.202 63.108 62.100 -0.323 0.000 1.141 144 T CB -0.209 68.246 68.868 -0.689 0.000 0.868 144 T HN 0.020 nan 8.240 nan 0.000 0.444 145 S N 1.499 117.076 115.700 -0.206 0.000 2.370 145 S HA -0.088 4.383 4.470 0.001 0.000 0.226 145 S C 2.575 177.124 174.600 -0.086 0.000 1.033 145 S CA 1.060 59.188 58.200 -0.119 0.000 1.011 145 S CB -0.582 62.566 63.200 -0.087 0.000 0.852 145 S HN 0.598 nan 8.310 nan 0.000 0.457 146 A N 1.503 124.276 122.820 -0.079 0.000 1.902 146 A HA 0.094 4.415 4.320 0.001 0.000 0.217 146 A C 2.355 179.910 177.584 -0.048 0.000 1.181 146 A CA 1.743 53.749 52.037 -0.051 0.000 0.623 146 A CB -1.071 17.904 19.000 -0.041 0.000 0.818 146 A HN 0.521 nan 8.150 nan 0.000 0.443 147 A N -0.025 122.758 122.820 -0.062 0.000 1.877 147 A HA -0.072 4.248 4.320 0.001 0.000 0.216 147 A C 2.123 179.666 177.584 -0.067 0.000 1.186 147 A CA 1.491 53.496 52.037 -0.052 0.000 0.620 147 A CB -0.619 18.350 19.000 -0.052 0.000 0.822 147 A HN 0.490 nan 8.150 nan 0.000 0.443 148 I N -0.464 120.054 120.570 -0.086 0.000 2.163 148 I HA -0.352 3.819 4.170 0.001 0.000 0.243 148 I C 2.818 178.899 176.117 -0.059 0.000 1.085 148 I CA 1.769 63.015 61.300 -0.091 0.000 1.347 148 I CB -0.477 37.463 38.000 -0.101 0.000 1.044 148 I HN 0.444 nan 8.210 nan 0.000 0.408 149 Q N 0.115 119.887 119.800 -0.047 0.000 2.124 149 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 149 Q C 2.394 178.391 176.000 -0.004 0.000 0.977 149 Q CA 1.298 57.086 55.803 -0.025 0.000 0.850 149 Q CB -0.136 28.587 28.738 -0.025 0.000 0.901 149 Q HN 0.447 nan 8.270 nan 0.000 0.429 150 R N 0.274 120.772 120.500 -0.005 0.000 2.066 150 R HA -0.092 4.249 4.340 0.001 0.000 0.232 150 R C 2.333 178.661 176.300 0.047 0.000 1.131 150 R CA 1.025 57.136 56.100 0.019 0.000 0.955 150 R CB -0.306 30.003 30.300 0.016 0.000 0.851 150 R HN 0.256 nan 8.270 nan 0.000 0.432 151 L N 0.327 121.553 121.223 0.006 0.000 2.042 151 L HA -0.206 4.134 4.340 0.001 0.000 0.210 151 L C 2.637 179.614 176.870 0.178 0.000 1.076 151 L CA 1.213 56.065 54.840 0.019 0.000 0.749 151 L CB -0.370 41.571 42.059 -0.197 0.000 0.893 151 L HN 0.108 nan 8.230 nan 0.000 0.432 152 R N 0.092 120.645 120.500 0.089 0.000 2.081 152 R HA -0.075 4.266 4.340 0.001 0.000 0.235 152 R C 2.249 178.599 176.300 0.083 0.000 1.131 152 R CA 1.481 57.632 56.100 0.085 0.000 0.960 152 R CB -0.992 29.323 30.300 0.025 0.000 0.856 152 R HN 0.359 nan 8.270 nan 0.000 0.436 153 A N 0.804 123.665 122.820 0.068 0.000 2.014 153 A HA 0.059 4.380 4.320 0.001 0.000 0.218 153 A C 2.060 179.690 177.584 0.077 0.000 1.163 153 A CA 1.372 53.442 52.037 0.055 0.000 0.652 153 A CB -0.264 18.759 19.000 0.038 0.000 0.808 153 A HN 0.299 nan 8.150 nan 0.000 0.449 154 A N -1.745 121.159 122.820 0.140 0.000 2.238 154 A HA 0.416 4.736 4.320 0.001 0.000 0.208 154 A C 1.689 179.330 177.584 0.095 0.000 1.177 154 A CA 1.159 53.297 52.037 0.168 0.000 0.804 154 A CB -0.821 18.363 19.000 0.306 0.000 0.823 154 A HN 1.791 nan 8.150 nan 0.000 0.482 155 G N -2.056 106.790 108.800 0.076 0.000 2.157 155 G HA2 -0.225 3.736 3.960 0.001 0.000 0.239 155 G HA3 -0.225 3.736 3.960 0.001 0.000 0.239 155 G C -0.076 174.780 174.900 -0.074 0.000 0.982 155 G CA -0.092 44.989 45.100 -0.032 0.000 0.650 155 G HN 0.294 nan 8.290 nan 0.000 0.527 156 F N 1.219 121.197 119.950 0.047 0.000 2.456 156 F HA 0.474 5.002 4.527 0.001 0.000 0.358 156 F C 1.491 177.338 175.800 0.080 0.000 1.095 156 F CA 0.196 58.264 58.000 0.114 0.000 1.216 156 F CB 0.970 40.015 39.000 0.075 0.000 1.125 156 F HN 0.134 nan 8.300 nan 0.000 0.549 157 E N 0.846 121.162 120.200 0.194 0.000 2.562 157 E HA 0.054 4.405 4.350 0.001 0.000 0.214 157 E C -0.339 176.271 176.600 0.016 0.000 0.979 157 E CA -0.220 56.206 56.400 0.043 0.000 1.002 157 E CB 0.230 29.889 29.700 -0.068 0.000 1.048 157 E HN 0.626 nan 8.360 nan 0.000 0.488 158 H N 0.804 119.913 119.070 0.064 0.000 2.836 158 H HA 0.051 4.607 4.556 0.001 0.000 0.368 158 H C 0.280 175.608 175.328 -0.001 0.000 1.164 158 H CA 0.503 56.569 56.048 0.030 0.000 1.425 158 H CB 0.380 30.160 29.762 0.030 0.000 1.414 158 H HN -0.218 nan 8.280 nan 0.000 0.614 159 T N 3.004 117.629 114.554 0.118 0.000 2.870 159 T HA 0.238 4.589 4.350 0.001 0.000 0.300 159 T C 0.295 175.003 174.700 0.014 0.000 0.989 159 T CA -0.333 61.803 62.100 0.061 0.000 1.139 159 T CB -0.001 68.904 68.868 0.062 0.000 0.920 159 T HN 0.216 nan 8.240 nan 0.000 0.537 160 L N 3.471 124.669 121.223 -0.042 0.000 2.322 160 L HA 0.651 4.992 4.340 0.001 0.000 0.279 160 L C -0.392 176.420 176.870 -0.098 0.000 1.036 160 L CA -1.096 53.674 54.840 -0.118 0.000 0.807 160 L CB 1.565 43.530 42.059 -0.157 0.000 1.226 160 L HN 0.291 nan 8.230 nan 0.000 0.433 161 V N 3.158 123.021 119.914 -0.085 0.000 2.448 161 V HA 0.457 4.578 4.120 0.001 0.000 0.295 161 V C -0.177 175.918 176.094 0.000 0.000 1.025 161 V CA -0.722 61.562 62.300 -0.027 0.000 0.859 161 V CB 2.002 33.852 31.823 0.044 0.000 0.988 161 V HN 0.526 nan 8.190 nan 0.000 0.431 162 V N 0.608 120.532 119.914 0.016 0.000 2.495 162 V HA 0.733 4.854 4.120 0.001 0.000 0.298 162 V C -0.651 175.612 176.094 0.281 0.000 1.031 162 V CA -0.636 61.737 62.300 0.123 0.000 0.871 162 V CB 1.816 33.688 31.823 0.083 0.000 0.988 162 V HN 0.674 nan 8.190 nan 0.000 0.432 163 D N 2.797 123.365 120.400 0.281 0.000 2.312 163 D HA 0.743 5.383 4.640 0.001 0.000 0.248 163 D C 0.434 176.976 176.300 0.405 0.000 1.086 163 D CA 0.332 54.468 54.000 0.225 0.000 0.948 163 D CB 1.845 42.678 40.800 0.054 0.000 1.162 163 D HN 1.090 nan 8.370 nan 0.000 0.446 164 A N 1.422 124.327 122.820 0.141 0.000 2.271 164 A HA 0.584 4.905 4.320 0.001 0.000 0.288 164 A C -2.207 175.349 177.584 -0.048 0.000 1.094 164 A CA -0.933 51.071 52.037 -0.055 0.000 0.828 164 A CB 0.127 19.039 19.000 -0.146 0.000 1.091 164 A HN 0.401 nan 8.150 nan 0.000 0.493 165 P HA 0.177 nan 4.420 nan 0.000 0.297 165 P C -0.709 176.519 177.300 -0.120 0.000 1.303 165 P CA -0.323 62.748 63.100 -0.048 0.000 0.753 165 P CB 0.005 31.600 31.700 -0.175 0.000 1.281 166 N N -3.014 115.613 118.700 -0.123 0.000 2.738 166 N HA -0.187 4.554 4.740 0.001 0.000 0.249 166 N C -1.094 174.595 175.510 0.298 0.000 1.047 166 N CA 0.746 53.774 53.050 -0.038 0.000 0.707 166 N CB -2.348 35.856 38.487 -0.470 0.000 0.937 166 N HN 0.527 nan 8.380 nan 0.000 0.545 167 W N -1.729 119.625 121.300 0.090 0.000 5.121 167 W HA -0.205 4.456 4.660 0.001 0.000 0.372 167 W C 1.492 178.071 176.519 0.100 0.000 1.394 167 W CA 1.108 58.515 57.345 0.104 0.000 0.885 167 W CB -1.898 27.638 29.460 0.127 0.000 2.520 167 W HN 0.798 nan 8.180 nan 0.000 1.455 168 G N -1.901 106.982 108.800 0.139 0.000 2.245 168 G HA2 -0.416 3.545 3.960 0.001 0.000 0.264 168 G HA3 -0.416 3.545 3.960 0.001 0.000 0.264 168 G C 1.000 175.944 174.900 0.073 0.000 0.985 168 G CA 0.691 45.772 45.100 -0.031 0.000 0.625 168 G HN 0.489 nan 8.290 nan 0.000 0.536 169 Q N -0.272 119.660 119.800 0.219 0.000 2.408 169 Q HA 0.196 4.536 4.340 0.001 0.000 0.205 169 Q C 0.926 177.036 176.000 0.183 0.000 0.919 169 Q CA 0.397 56.378 55.803 0.298 0.000 0.932 169 Q CB 0.300 29.315 28.738 0.461 0.000 1.058 169 Q HN 0.481 nan 8.270 nan 0.000 0.517 170 D N 0.123 120.523 120.400 0.000 0.000 2.701 170 D HA -0.188 4.453 4.640 0.001 0.000 0.235 170 D C 0.406 176.691 176.300 -0.025 0.000 1.155 170 D CA 0.634 54.571 54.000 -0.106 0.000 0.649 170 D CB -0.901 39.878 40.800 -0.035 0.000 1.050 170 D HN 0.671 nan 8.370 nan 0.000 0.425 171 W N -1.159 120.157 121.300 0.027 0.000 2.595 171 W HA -0.069 4.592 4.660 0.001 0.000 0.257 171 W C 1.395 177.912 176.519 -0.005 0.000 1.267 171 W CA 1.055 58.389 57.345 -0.018 0.000 1.300 171 W CB -1.273 28.159 29.460 -0.047 0.000 1.120 171 W HN 0.301 nan 8.180 nan 0.000 0.618 172 T N -1.867 112.439 114.554 -0.413 0.000 3.113 172 T HA -0.022 4.329 4.350 0.001 0.000 0.256 172 T C 0.839 175.461 174.700 -0.130 0.000 1.131 172 T CA 0.433 62.352 62.100 -0.303 0.000 1.074 172 T CB -0.699 67.841 68.868 -0.546 0.000 0.944 172 T HN 0.138 nan 8.240 nan 0.000 0.516 173 N N 0.593 119.247 118.700 -0.077 0.000 2.747 173 N HA -0.156 4.584 4.740 0.001 0.000 0.249 173 N C 0.630 176.059 175.510 -0.135 0.000 1.107 173 N CA 1.121 54.156 53.050 -0.025 0.000 0.707 173 N CB -1.790 36.695 38.487 -0.002 0.000 1.054 173 N HN 0.508 nan 8.380 nan 0.000 0.555 174 T N 0.192 114.607 114.554 -0.231 0.000 2.737 174 T HA -0.064 4.287 4.350 0.001 0.000 0.265 174 T C 1.921 176.383 174.700 -0.396 0.000 1.038 174 T CA 1.372 63.306 62.100 -0.276 0.000 1.144 174 T CB 0.059 68.728 68.868 -0.332 0.000 0.866 174 T HN 0.432 nan 8.240 nan 0.000 0.434 175 M N 0.870 120.093 119.600 -0.628 0.000 2.132 175 M HA -0.034 4.447 4.480 0.001 0.000 0.263 175 M C 2.445 178.624 176.300 -0.202 0.000 1.065 175 M CA 1.424 56.273 55.300 -0.751 0.000 1.122 175 M CB -0.073 32.117 32.600 -0.684 0.000 1.365 175 M HN 0.023 nan 8.290 nan 0.000 0.411 176 R N 0.255 120.703 120.500 -0.087 0.000 2.096 176 R HA -0.180 4.160 4.340 0.001 0.000 0.240 176 R C 1.137 177.220 176.300 -0.361 0.000 1.139 176 R CA 2.075 58.013 56.100 -0.269 0.000 0.952 176 R CB -0.284 29.793 30.300 -0.371 0.000 0.854 176 R HN 0.481 nan 8.270 nan 0.000 0.436 177 N N 0.010 118.573 118.700 -0.228 0.000 2.353 177 N HA -0.002 4.739 4.740 0.001 0.000 0.185 177 N C 0.094 175.569 175.510 -0.059 0.000 1.098 177 N CA 0.463 53.427 53.050 -0.143 0.000 0.872 177 N CB 0.384 38.803 38.487 -0.113 0.000 0.970 177 N HN 0.328 nan 8.380 nan 0.000 0.467 178 N N -0.239 118.454 118.700 -0.011 0.000 2.170 178 N HA 0.170 4.911 4.740 0.001 0.000 0.222 178 N C 1.017 176.645 175.510 0.197 0.000 1.218 178 N CA -0.015 53.109 53.050 0.124 0.000 0.889 178 N CB 0.937 39.570 38.487 0.242 0.000 1.083 178 N HN 0.038 nan 8.380 nan 0.000 0.520 179 A N 1.814 124.642 122.820 0.013 0.000 1.972 179 A HA -0.201 4.120 4.320 0.001 0.000 0.219 179 A C 1.887 179.463 177.584 -0.014 0.000 1.169 179 A CA 1.844 53.762 52.037 -0.198 0.000 0.635 179 A CB -0.301 18.155 19.000 -0.906 0.000 0.810 179 A HN 0.312 nan 8.150 nan 0.000 0.446 180 D N -0.268 120.120 120.400 -0.021 0.000 2.123 180 D HA -0.290 4.351 4.640 0.001 0.000 0.196 180 D C 1.907 178.303 176.300 0.160 0.000 0.992 180 D CA 1.661 55.704 54.000 0.072 0.000 0.833 180 D CB -0.908 39.893 40.800 0.002 0.000 0.954 180 D HN 0.655 nan 8.370 nan 0.000 0.455 181 Q N 0.467 120.344 119.800 0.129 0.000 2.084 181 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 181 Q C 2.132 178.216 176.000 0.139 0.000 0.978 181 Q CA 1.484 57.357 55.803 0.116 0.000 0.844 181 Q CB 0.069 28.862 28.738 0.091 0.000 0.898 181 Q HN 0.253 nan 8.270 nan 0.000 0.426 182 V N 0.173 120.211 119.914 0.206 0.000 2.358 182 V HA -0.236 3.884 4.120 0.001 0.000 0.246 182 V C 2.005 178.270 176.094 0.285 0.000 1.047 182 V CA 1.863 64.288 62.300 0.208 0.000 1.035 182 V CB -0.818 31.166 31.823 0.269 0.000 0.658 182 V HN 0.460 nan 8.190 nan 0.000 0.452 183 Y N 1.436 121.959 120.300 0.371 0.000 2.181 183 Y HA -0.224 4.327 4.550 0.001 0.000 0.288 183 Y C 2.411 178.396 175.900 0.142 0.000 1.146 183 Y CA 1.420 59.697 58.100 0.295 0.000 1.164 183 Y CB -0.489 38.197 38.460 0.377 0.000 0.982 183 Y HN 0.166 nan 8.280 nan 0.000 0.515 184 A N -0.589 122.347 122.820 0.192 0.000 1.978 184 A HA -0.216 4.104 4.320 0.001 0.000 0.220 184 A C 2.394 179.971 177.584 -0.012 0.000 1.170 184 A CA 1.981 54.064 52.037 0.076 0.000 0.636 184 A CB -1.270 17.788 19.000 0.095 0.000 0.810 184 A HN 0.576 nan 8.150 nan 0.000 0.448 185 S N -0.688 115.007 115.700 -0.009 0.000 2.507 185 S HA -0.083 4.387 4.470 0.001 0.000 0.235 185 S C 0.521 175.074 174.600 -0.078 0.000 0.988 185 S CA 0.826 59.005 58.200 -0.036 0.000 0.944 185 S CB -0.277 62.906 63.200 -0.028 0.000 0.762 185 S HN 0.432 nan 8.310 nan 0.000 0.526 186 D N 2.509 122.824 120.400 -0.142 0.000 2.467 186 D HA 0.377 5.017 4.640 0.001 0.000 0.220 186 D C -1.896 174.291 176.300 -0.187 0.000 1.103 186 D CA -2.573 51.322 54.000 -0.176 0.000 0.886 186 D CB 1.600 42.249 40.800 -0.252 0.000 1.025 186 D HN 0.059 nan 8.370 nan 0.000 0.514 187 P HA -0.105 nan 4.420 nan 0.000 0.222 187 P C 1.230 178.483 177.300 -0.078 0.000 1.147 187 P CA 1.057 64.110 63.100 -0.080 0.000 0.790 187 P CB 0.044 31.716 31.700 -0.046 0.000 0.780 188 T N -5.175 109.328 114.554 -0.086 0.000 3.043 188 T HA 0.209 4.560 4.350 0.001 0.000 0.263 188 T C 1.702 176.364 174.700 -0.064 0.000 1.094 188 T CA 0.859 62.924 62.100 -0.058 0.000 1.127 188 T CB -1.081 67.764 68.868 -0.039 0.000 0.905 188 T HN 0.225 nan 8.240 nan 0.000 0.490 189 G N 1.877 110.567 108.800 -0.184 0.000 2.162 189 G HA2 -0.242 3.718 3.960 0.001 0.000 0.260 189 G HA3 -0.242 3.718 3.960 0.001 0.000 0.260 189 G C 0.173 175.026 174.900 -0.078 0.000 0.976 189 G CA 0.065 45.004 45.100 -0.268 0.000 0.655 189 G HN 0.578 nan 8.290 nan 0.000 0.533 190 N N 1.518 120.186 118.700 -0.054 0.000 3.324 190 N HA 0.332 5.073 4.740 0.001 0.000 0.302 190 N C -0.363 175.143 175.510 -0.008 0.000 1.360 190 N CA 0.461 53.532 53.050 0.035 0.000 1.190 190 N CB 0.728 39.248 38.487 0.055 0.000 1.462 190 N HN 0.288 nan 8.380 nan 0.000 0.532 191 T N -0.244 114.311 114.554 0.001 0.000 2.881 191 T HA 0.455 4.805 4.350 0.001 0.000 0.290 191 T C -0.265 174.421 174.700 -0.024 0.000 1.000 191 T CA -0.441 61.613 62.100 -0.076 0.000 0.978 191 T CB 2.273 71.025 68.868 -0.194 0.000 0.997 191 T HN -0.195 nan 8.240 nan 0.000 0.443 192 V N 3.778 123.606 119.914 -0.143 0.000 2.540 192 V HA 0.568 4.689 4.120 0.001 0.000 0.302 192 V C -0.809 175.145 176.094 -0.232 0.000 1.035 192 V CA -0.973 61.273 62.300 -0.090 0.000 0.873 192 V CB 1.369 33.211 31.823 0.032 0.000 0.992 192 V HN 0.784 nan 8.190 nan 0.000 0.428 193 F N 2.009 122.095 119.950 0.226 0.000 2.375 193 F HA 0.588 5.116 4.527 0.001 0.000 0.333 193 F C 0.811 176.677 175.800 0.111 0.000 1.104 193 F CA 0.037 58.173 58.000 0.227 0.000 1.149 193 F CB 1.591 40.790 39.000 0.332 0.000 1.190 193 F HN 0.438 nan 8.300 nan 0.000 0.533 194 S N 3.076 118.944 115.700 0.281 0.000 2.647 194 S HA 0.604 5.075 4.470 0.001 0.000 0.300 194 S C -1.224 173.458 174.600 0.136 0.000 1.129 194 S CA -0.549 57.765 58.200 0.189 0.000 1.029 194 S CB 0.573 63.913 63.200 0.232 0.000 1.007 194 S HN 0.478 nan 8.310 nan 0.000 0.484 195 I N 4.642 125.250 120.570 0.064 0.000 2.437 195 I HA 0.476 4.647 4.170 0.001 0.000 0.298 195 I C -0.569 175.628 176.117 0.134 0.000 0.984 195 I CA -0.331 60.944 61.300 -0.042 0.000 1.214 195 I CB 1.249 39.075 38.000 -0.290 0.000 1.365 195 I HN 0.767 nan 8.210 nan 0.000 0.469 196 H N 7.534 126.561 119.070 -0.072 0.000 2.504 196 H HA 0.471 5.028 4.556 0.001 0.000 0.322 196 H C -0.844 174.392 175.328 -0.154 0.000 1.055 196 H CA -0.864 55.163 56.048 -0.035 0.000 1.231 196 H CB 1.257 31.121 29.762 0.170 0.000 1.417 196 H HN 0.414 nan 8.280 nan 0.000 0.472 197 M N 4.399 123.855 119.600 -0.240 0.000 2.044 197 M HA 0.233 4.714 4.480 0.001 0.000 0.333 197 M C -1.175 174.970 176.300 -0.258 0.000 1.004 197 M CA -0.237 54.910 55.300 -0.256 0.000 0.954 197 M CB 0.624 32.957 32.600 -0.445 0.000 1.468 197 M HN 0.597 nan 8.290 nan 0.000 0.414 198 Y N 0.270 120.728 120.300 0.263 0.000 3.304 198 Y HA 0.493 5.044 4.550 0.001 0.000 0.302 198 Y C 1.812 177.793 175.900 0.135 0.000 1.660 198 Y CA 0.041 58.233 58.100 0.153 0.000 0.779 198 Y CB -0.468 38.047 38.460 0.091 0.000 1.242 198 Y HN 0.614 nan 8.280 nan 0.000 0.741 199 G N -0.103 108.840 108.800 0.238 0.000 2.462 199 G HA2 -0.191 3.769 3.960 0.001 0.000 0.220 199 G HA3 -0.191 3.769 3.960 0.001 0.000 0.220 199 G C 1.381 176.278 174.900 -0.004 0.000 1.121 199 G CA 1.433 46.576 45.100 0.073 0.000 0.758 199 G HN 0.291 nan 8.290 nan 0.000 0.559 200 V N -0.588 119.320 119.914 -0.010 0.000 2.594 200 V HA -0.078 4.043 4.120 0.001 0.000 0.253 200 V C 1.196 176.996 176.094 -0.491 0.000 1.069 200 V CA 0.984 63.125 62.300 -0.266 0.000 1.082 200 V CB -0.516 31.127 31.823 -0.300 0.000 0.680 200 V HN 0.483 nan 8.190 nan 0.000 0.469 201 Y N -0.288 120.018 120.300 0.010 0.000 2.833 201 Y HA 0.200 4.751 4.550 0.001 0.000 0.339 201 Y C 1.924 177.816 175.900 -0.013 0.000 1.032 201 Y CA 0.108 58.202 58.100 -0.010 0.000 1.450 201 Y CB -0.061 38.376 38.460 -0.037 0.000 1.296 201 Y HN 0.236 nan 8.280 nan 0.000 0.535 202 S N -1.898 113.817 115.700 0.025 0.000 2.496 202 S HA 0.027 4.498 4.470 0.001 0.000 0.224 202 S C 0.697 175.303 174.600 0.010 0.000 0.996 202 S CA 0.120 58.327 58.200 0.011 0.000 0.927 202 S CB 0.125 63.308 63.200 -0.028 0.000 0.774 202 S HN 0.244 nan 8.310 nan 0.000 0.524 203 Q N 0.609 120.414 119.800 0.009 0.000 2.257 203 Q HA 0.613 4.954 4.340 0.001 0.000 0.255 203 Q C 1.002 177.031 176.000 0.048 0.000 0.920 203 Q CA 0.171 55.983 55.803 0.015 0.000 0.927 203 Q CB 1.590 30.326 28.738 -0.004 0.000 1.229 203 Q HN 0.328 nan 8.270 nan 0.000 0.433 204 A N 2.645 125.488 122.820 0.039 0.000 1.940 204 A HA -0.220 4.100 4.320 0.001 0.000 0.219 204 A C 2.012 179.633 177.584 0.061 0.000 1.176 204 A CA 2.239 54.304 52.037 0.047 0.000 0.631 204 A CB -0.414 18.603 19.000 0.030 0.000 0.814 204 A HN 0.795 nan 8.150 nan 0.000 0.446 205 S N -0.861 114.870 115.700 0.052 0.000 2.382 205 S HA -0.161 4.309 4.470 0.001 0.000 0.228 205 S C 1.816 176.470 174.600 0.091 0.000 1.027 205 S CA 1.956 60.192 58.200 0.059 0.000 0.991 205 S CB -1.195 62.029 63.200 0.040 0.000 0.823 205 S HN 0.497 nan 8.310 nan 0.000 0.469 206 T N 2.569 117.182 114.554 0.099 0.000 2.821 206 T HA 0.171 4.522 4.350 0.001 0.000 0.267 206 T C 1.728 176.597 174.700 0.282 0.000 1.046 206 T CA 1.284 63.473 62.100 0.148 0.000 1.139 206 T CB -0.454 68.445 68.868 0.052 0.000 0.871 206 T HN 0.384 nan 8.240 nan 0.000 0.454 207 I N 1.190 121.919 120.570 0.265 0.000 2.142 207 I HA -0.194 3.977 4.170 0.001 0.000 0.240 207 I C 2.754 178.975 176.117 0.174 0.000 1.078 207 I CA 1.222 62.658 61.300 0.227 0.000 1.343 207 I CB -0.671 37.395 38.000 0.110 0.000 1.046 207 I HN 0.210 nan 8.210 nan 0.000 0.405 208 T N -0.439 114.191 114.554 0.127 0.000 2.746 208 T HA -0.207 4.144 4.350 0.001 0.000 0.267 208 T C 2.106 176.888 174.700 0.136 0.000 1.039 208 T CA 1.787 63.950 62.100 0.105 0.000 1.142 208 T CB -0.275 68.636 68.868 0.072 0.000 0.866 208 T HN 0.341 nan 8.240 nan 0.000 0.444 209 S N -0.137 115.657 115.700 0.157 0.000 2.370 209 S HA -0.160 4.310 4.470 0.001 0.000 0.226 209 S C 1.852 176.577 174.600 0.209 0.000 1.033 209 S CA 1.164 59.459 58.200 0.158 0.000 1.011 209 S CB -0.539 62.748 63.200 0.144 0.000 0.852 209 S HN 0.587 nan 8.310 nan 0.000 0.457 210 Y N 1.696 122.096 120.300 0.167 0.000 2.163 210 Y HA 0.005 4.556 4.550 0.001 0.000 0.288 210 Y C 2.060 178.108 175.900 0.247 0.000 1.136 210 Y CA 1.857 60.082 58.100 0.209 0.000 1.147 210 Y CB -0.265 38.307 38.460 0.187 0.000 0.987 210 Y HN 0.241 nan 8.280 nan 0.000 0.509 211 L N -0.385 121.018 121.223 0.301 0.000 2.056 211 L HA -0.199 4.141 4.340 0.001 0.000 0.207 211 L C 2.214 179.192 176.870 0.180 0.000 1.078 211 L CA 1.632 56.591 54.840 0.199 0.000 0.749 211 L CB -0.592 41.530 42.059 0.105 0.000 0.901 211 L HN 0.253 nan 8.230 nan 0.000 0.433 212 E N -0.823 119.464 120.200 0.145 0.000 2.150 212 E HA -0.249 4.101 4.350 0.001 0.000 0.193 212 E C 1.965 178.615 176.600 0.082 0.000 0.985 212 E CA 0.986 57.444 56.400 0.096 0.000 0.814 212 E CB -0.135 29.607 29.700 0.070 0.000 0.752 212 E HN 0.522 nan 8.360 nan 0.000 0.466 213 H N -0.025 119.053 119.070 0.013 0.000 2.319 213 H HA -0.174 4.383 4.556 0.001 0.000 0.299 213 H C 1.652 176.889 175.328 -0.151 0.000 1.092 213 H CA 1.896 57.884 56.048 -0.100 0.000 1.302 213 H CB -0.135 29.508 29.762 -0.198 0.000 1.373 213 H HN 0.059 nan 8.280 nan 0.000 0.497 214 F N -0.404 119.493 119.950 -0.088 0.000 2.113 214 F HA -0.150 4.378 4.527 0.001 0.000 0.297 214 F C 2.666 178.400 175.800 -0.109 0.000 1.103 214 F CA 1.183 59.119 58.000 -0.107 0.000 1.248 214 F CB -0.704 38.286 39.000 -0.016 0.000 0.999 214 F HN 0.061 nan 8.300 nan 0.000 0.475 215 V N 0.345 120.327 119.914 0.114 0.000 2.295 215 V HA -0.306 3.815 4.120 0.001 0.000 0.246 215 V C 2.114 178.189 176.094 -0.032 0.000 1.049 215 V CA 2.015 64.341 62.300 0.043 0.000 1.024 215 V CB -0.690 31.160 31.823 0.045 0.000 0.648 215 V HN 0.323 nan 8.190 nan 0.000 0.447 216 N N 0.609 119.266 118.700 -0.071 0.000 2.223 216 N HA -0.102 4.638 4.740 0.001 0.000 0.185 216 N C 1.646 177.061 175.510 -0.159 0.000 1.016 216 N CA 1.616 54.603 53.050 -0.105 0.000 0.863 216 N CB -0.382 38.038 38.487 -0.111 0.000 0.983 216 N HN 0.526 nan 8.380 nan 0.000 0.429 217 A N -0.369 122.298 122.820 -0.256 0.000 2.218 217 A HA 0.402 4.723 4.320 0.001 0.000 0.209 217 A C 1.473 178.941 177.584 -0.193 0.000 1.168 217 A CA 0.817 52.687 52.037 -0.279 0.000 0.804 217 A CB -0.265 18.447 19.000 -0.480 0.000 0.834 217 A HN 0.301 nan 8.150 nan 0.000 0.482 218 G N -1.033 107.687 108.800 -0.132 0.000 2.147 218 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 218 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 218 G C -0.016 174.805 174.900 -0.131 0.000 1.005 218 G CA 0.276 45.319 45.100 -0.096 0.000 0.713 218 G HN 0.440 nan 8.290 nan 0.000 0.515 219 L N 2.096 123.254 121.223 -0.109 0.000 2.278 219 L HA 0.366 4.707 4.340 0.001 0.000 0.287 219 L C -1.562 175.471 176.870 0.272 0.000 1.072 219 L CA -2.125 52.709 54.840 -0.009 0.000 0.819 219 L CB 1.008 42.965 42.059 -0.170 0.000 1.176 219 L HN -0.062 nan 8.230 nan 0.000 0.435 220 P HA 0.150 nan 4.420 nan 0.000 0.268 220 P C -0.915 176.607 177.300 0.371 0.000 1.204 220 P CA -0.191 63.058 63.100 0.249 0.000 0.768 220 P CB 1.316 33.129 31.700 0.188 0.000 0.842 221 L N 4.351 125.698 121.223 0.207 0.000 2.472 221 L HA 0.623 4.963 4.340 0.001 0.000 0.260 221 L C -0.956 175.943 176.870 0.049 0.000 0.963 221 L CA -0.952 53.953 54.840 0.108 0.000 0.829 221 L CB 1.931 43.945 42.059 -0.076 0.000 1.348 221 L HN 0.397 nan 8.230 nan 0.000 0.408 222 I N 0.683 121.281 120.570 0.047 0.000 2.892 222 I HA 0.605 4.775 4.170 0.001 0.000 0.306 222 I C -0.998 175.147 176.117 0.047 0.000 1.078 222 I CA -0.911 60.418 61.300 0.047 0.000 1.032 222 I CB 2.239 40.285 38.000 0.077 0.000 1.229 222 I HN 0.510 nan 8.210 nan 0.000 0.435 223 I N 3.823 124.427 120.570 0.057 0.000 2.268 223 I HA 0.274 4.444 4.170 0.001 0.000 0.290 223 I C 1.404 177.633 176.117 0.187 0.000 1.125 223 I CA 0.115 61.448 61.300 0.056 0.000 1.236 223 I CB 1.156 39.115 38.000 -0.068 0.000 1.469 223 I HN 0.914 nan 8.210 nan 0.000 0.512 224 G N 4.717 113.654 108.800 0.229 0.000 2.534 224 G HA2 0.006 3.966 3.960 0.001 0.000 0.217 224 G HA3 0.006 3.966 3.960 0.001 0.000 0.217 224 G C 0.508 175.479 174.900 0.118 0.000 1.128 224 G CA 0.336 45.583 45.100 0.245 0.000 0.784 224 G HN 0.554 nan 8.290 nan 0.000 0.542 225 E N -1.239 118.945 120.200 -0.027 0.000 2.366 225 E HA 0.532 4.883 4.350 0.001 0.000 0.278 225 E C -1.567 175.018 176.600 -0.026 0.000 0.923 225 E CA -0.876 55.472 56.400 -0.086 0.000 0.761 225 E CB 2.517 31.967 29.700 -0.416 0.000 1.231 225 E HN 0.165 nan 8.360 nan 0.000 0.443 226 F N -1.071 118.754 119.950 -0.209 0.000 2.703 226 F HA 0.777 5.305 4.527 0.001 0.000 0.308 226 F C -0.462 175.287 175.800 -0.086 0.000 1.126 226 F CA -0.753 57.002 58.000 -0.409 0.000 0.959 226 F CB 0.761 39.624 39.000 -0.228 0.000 1.297 226 F HN 0.495 nan 8.300 nan 0.000 0.441 227 G N -0.119 108.577 108.800 -0.172 0.000 3.107 227 G HA2 0.652 4.613 3.960 0.001 0.000 0.232 227 G HA3 0.652 4.613 3.960 0.001 0.000 0.232 227 G C -1.766 172.914 174.900 -0.367 0.000 1.339 227 G CA -0.560 44.407 45.100 -0.222 0.000 1.033 227 G HN 1.176 nan 8.290 nan 0.000 0.567 228 H N -2.730 116.002 119.070 -0.563 0.000 2.797 228 H HA 0.549 5.106 4.556 0.001 0.000 0.362 228 H C 0.368 175.601 175.328 -0.158 0.000 1.183 228 H CA -0.198 55.619 56.048 -0.385 0.000 1.197 228 H CB 1.300 30.711 29.762 -0.584 0.000 1.835 228 H HN 0.386 nan 8.280 nan 0.000 0.567 229 D N -1.431 119.024 120.400 0.091 0.000 2.378 229 D HA -0.176 4.465 4.640 0.001 0.000 0.222 229 D C 0.554 176.772 176.300 -0.136 0.000 0.980 229 D CA 1.003 54.985 54.000 -0.030 0.000 0.907 229 D CB -0.380 40.395 40.800 -0.042 0.000 0.899 229 D HN 0.686 nan 8.370 nan 0.000 0.527 230 H N -0.752 118.373 119.070 0.092 0.000 2.549 230 H HA 0.388 4.944 4.556 0.001 0.000 0.279 230 H C 0.685 175.781 175.328 -0.387 0.000 1.018 230 H CA 0.392 56.415 56.048 -0.042 0.000 1.175 230 H CB 0.353 30.171 29.762 0.094 0.000 1.485 230 H HN 0.287 nan 8.280 nan 0.000 0.543 231 S N 0.687 116.098 115.700 -0.481 0.000 2.651 231 S HA 0.180 4.650 4.470 0.001 0.000 0.291 231 S C -0.068 174.295 174.600 -0.396 0.000 1.141 231 S CA -0.822 56.916 58.200 -0.771 0.000 1.027 231 S CB 1.176 nan 63.200 nan 0.000 1.043 231 S HN 0.152 nan 8.310 nan 0.000 0.530 232 D N 0.411 120.628 120.400 -0.306 0.000 2.661 232 D HA 0.354 4.995 4.640 0.001 0.000 0.244 232 D C 1.416 177.670 176.300 -0.076 0.000 1.196 232 D CA 2.377 56.298 54.000 -0.131 0.000 0.881 232 D CB -0.467 40.318 40.800 -0.026 0.000 1.141 232 D HN 1.067 nan 8.370 nan 0.000 0.530 233 G N 3.920 112.665 108.800 -0.091 0.000 2.258 233 G HA2 -0.356 3.604 3.960 0.001 0.000 0.233 233 G HA3 -0.356 3.604 3.960 0.001 0.000 0.233 233 G C 0.551 175.418 174.900 -0.054 0.000 1.006 233 G CA 0.117 45.183 45.100 -0.056 0.000 0.620 233 G HN 0.835 nan 8.290 nan 0.000 0.511 234 N N -0.099 118.554 118.700 -0.078 0.000 2.726 234 N HA -0.113 4.628 4.740 0.001 0.000 0.253 234 N C -2.467 173.026 175.510 -0.028 0.000 1.059 234 N CA 0.814 53.812 53.050 -0.086 0.000 0.701 234 N CB -0.999 37.425 38.487 -0.105 0.000 0.899 234 N HN 0.628 nan 8.380 nan 0.000 0.548 235 P HA -0.008 nan 4.420 nan 0.000 0.266 235 P C -0.277 177.051 177.300 0.046 0.000 1.195 235 P CA 0.417 63.555 63.100 0.063 0.000 0.768 235 P CB 0.620 32.373 31.700 0.088 0.000 0.838 236 D N 2.882 123.313 120.400 0.053 0.000 2.470 236 D HA -0.037 4.604 4.640 0.001 0.000 0.226 236 D C 1.422 177.752 176.300 0.049 0.000 1.196 236 D CA -0.191 53.834 54.000 0.041 0.000 0.979 236 D CB 0.155 40.973 40.800 0.030 0.000 1.059 236 D HN 0.314 nan 8.370 nan 0.000 0.515 237 E N 2.537 122.799 120.200 0.105 0.000 2.153 237 E HA -0.220 4.130 4.350 0.001 0.000 0.194 237 E C 0.474 177.118 176.600 0.072 0.000 0.988 237 E CA 0.854 57.354 56.400 0.167 0.000 0.811 237 E CB -0.016 29.915 29.700 0.384 0.000 0.746 237 E HN 0.377 nan 8.360 nan 0.000 0.466 238 D N 1.057 121.498 120.400 0.068 0.000 2.104 238 D HA -0.110 4.531 4.640 0.001 0.000 0.194 238 D C 1.845 178.141 176.300 -0.007 0.000 0.994 238 D CA 2.257 56.280 54.000 0.038 0.000 0.830 238 D CB -0.481 40.346 40.800 0.044 0.000 0.959 238 D HN 0.265 nan 8.370 nan 0.000 0.452 239 T N 0.985 115.532 114.554 -0.012 0.000 2.777 239 T HA -0.019 4.332 4.350 0.001 0.000 0.266 239 T C 2.251 176.901 174.700 -0.082 0.000 1.040 239 T CA 0.365 62.449 62.100 -0.027 0.000 1.141 239 T CB -0.106 68.760 68.868 -0.003 0.000 0.868 239 T HN 0.137 nan 8.240 nan 0.000 0.444 240 I N 0.898 121.380 120.570 -0.146 0.000 2.163 240 I HA -0.223 3.948 4.170 0.001 0.000 0.243 240 I C 2.496 178.391 176.117 -0.370 0.000 1.085 240 I CA 1.563 62.677 61.300 -0.309 0.000 1.347 240 I CB -0.349 37.339 38.000 -0.519 0.000 1.044 240 I HN 0.255 nan 8.210 nan 0.000 0.408 241 M N 0.029 119.411 119.600 -0.363 0.000 2.175 241 M HA -0.121 4.360 4.480 0.001 0.000 0.264 241 M C 2.512 178.762 176.300 -0.083 0.000 1.063 241 M CA 1.773 56.886 55.300 -0.312 0.000 1.119 241 M CB -0.456 31.987 32.600 -0.263 0.000 1.377 241 M HN 0.292 nan 8.290 nan 0.000 0.415 242 A N 0.213 122.999 122.820 -0.057 0.000 1.898 242 A HA -0.128 4.193 4.320 0.001 0.000 0.216 242 A C 2.070 179.647 177.584 -0.011 0.000 1.181 242 A CA 1.385 53.415 52.037 -0.012 0.000 0.620 242 A CB -0.447 18.551 19.000 -0.004 0.000 0.819 242 A HN 0.375 nan 8.150 nan 0.000 0.442 243 E N -0.027 120.154 120.200 -0.031 0.000 2.107 243 E HA -0.077 4.274 4.350 0.001 0.000 0.191 243 E C 2.334 178.926 176.600 -0.013 0.000 0.982 243 E CA 1.089 57.478 56.400 -0.018 0.000 0.809 243 E CB -0.541 29.148 29.700 -0.019 0.000 0.756 243 E HN 0.567 nan 8.360 nan 0.000 0.459 244 A N 1.459 124.264 122.820 -0.025 0.000 1.902 244 A HA -0.224 4.097 4.320 0.001 0.000 0.217 244 A C 2.150 179.750 177.584 0.027 0.000 1.181 244 A CA 1.846 53.894 52.037 0.018 0.000 0.623 244 A CB -0.362 18.703 19.000 0.109 0.000 0.818 244 A HN 0.124 nan 8.150 nan 0.000 0.443 245 E N 0.010 120.235 120.200 0.043 0.000 2.072 245 E HA -0.168 4.182 4.350 0.001 0.000 0.191 245 E C 2.165 178.768 176.600 0.005 0.000 0.985 245 E CA 1.482 57.896 56.400 0.023 0.000 0.801 245 E CB -0.299 29.427 29.700 0.042 0.000 0.750 245 E HN 0.569 nan 8.360 nan 0.000 0.452 246 R N -0.253 120.252 120.500 0.008 0.000 2.081 246 R HA -0.040 4.301 4.340 0.001 0.000 0.235 246 R C 1.923 178.225 176.300 0.003 0.000 1.131 246 R CA 1.425 57.528 56.100 0.006 0.000 0.960 246 R CB -0.229 30.076 30.300 0.009 0.000 0.856 246 R HN 0.252 nan 8.270 nan 0.000 0.436 247 L N 0.862 122.087 121.223 0.003 0.000 2.591 247 L HA 0.135 4.476 4.340 0.001 0.000 0.228 247 L C 0.051 176.915 176.870 -0.009 0.000 1.133 247 L CA 0.182 55.024 54.840 0.004 0.000 0.880 247 L CB 0.040 42.108 42.059 0.015 0.000 1.033 247 L HN 0.154 nan 8.230 nan 0.000 0.450 248 K N 1.143 121.529 120.400 -0.023 0.000 3.257 248 K HA -0.165 4.156 4.320 0.001 0.000 0.270 248 K C -0.702 175.859 176.600 -0.066 0.000 0.984 248 K CA 0.420 56.676 56.287 -0.052 0.000 0.739 248 K CB -1.663 30.805 32.500 -0.053 0.000 1.351 248 K HN 0.289 nan 8.250 nan 0.000 0.463 249 L N 0.098 121.288 121.223 -0.054 0.000 2.334 249 L HA 0.501 4.842 4.340 0.001 0.000 0.273 249 L C 1.205 178.022 176.870 -0.089 0.000 1.013 249 L CA -0.890 53.919 54.840 -0.052 0.000 0.816 249 L CB 1.709 43.759 42.059 -0.015 0.000 1.278 249 L HN 0.261 nan 8.230 nan 0.000 0.431 250 G N 1.002 109.739 108.800 -0.105 0.000 2.527 250 G HA2 0.348 4.308 3.960 0.001 0.000 0.248 250 G HA3 0.348 4.308 3.960 0.001 0.000 0.248 250 G C -1.277 173.610 174.900 -0.022 0.000 1.231 250 G CA 0.063 45.071 45.100 -0.154 0.000 0.838 250 G HN 0.582 nan 8.290 nan 0.000 0.570 251 Y N -0.900 119.372 120.300 -0.047 0.000 2.534 251 Y HA 0.751 5.302 4.550 0.001 0.000 0.345 251 Y C -0.995 174.977 175.900 0.121 0.000 1.031 251 Y CA -2.540 55.579 58.100 0.031 0.000 1.022 251 Y CB 1.321 39.751 38.460 -0.051 0.000 1.292 251 Y HN 0.423 nan 8.280 nan 0.000 0.459 252 I N 3.304 124.186 120.570 0.521 0.000 2.497 252 I HA 0.547 4.717 4.170 0.001 0.000 0.284 252 I C 0.382 176.678 176.117 0.298 0.000 1.060 252 I CA -0.980 60.526 61.300 0.343 0.000 1.071 252 I CB 1.890 40.023 38.000 0.220 0.000 1.216 252 I HN 1.031 nan 8.210 nan 0.000 0.442 253 G N 5.180 114.012 108.800 0.054 0.000 2.539 253 G HA2 0.159 4.120 3.960 0.001 0.000 0.258 253 G HA3 0.159 4.120 3.960 0.001 0.000 0.258 253 G C -1.398 173.510 174.900 0.014 0.000 1.202 253 G CA -0.265 44.629 45.100 -0.342 0.000 0.851 253 G HN 0.649 nan 8.290 nan 0.000 0.556 254 W N 1.874 123.176 121.300 0.004 0.000 2.417 254 W HA 0.575 5.235 4.660 0.001 0.000 0.315 254 W C -0.256 176.463 176.519 0.334 0.000 1.045 254 W CA -0.799 56.646 57.345 0.165 0.000 1.221 254 W CB 1.609 31.207 29.460 0.229 0.000 1.309 254 W HN 0.758 nan 8.180 nan 0.000 0.453 255 S N 4.419 120.078 115.700 -0.067 0.000 2.656 255 S HA 0.265 4.735 4.470 0.001 0.000 0.273 255 S C 0.302 174.760 174.600 -0.237 0.000 1.168 255 S CA -0.840 57.039 58.200 -0.534 0.000 0.817 255 S CB 1.521 63.797 63.200 -1.541 0.000 1.146 255 S HN 0.742 nan 8.310 nan 0.000 0.475 256 W N 1.421 122.493 121.300 -0.380 0.000 2.333 256 W HA 0.071 4.732 4.660 0.001 0.000 0.316 256 W C 0.651 176.888 176.519 -0.471 0.000 1.215 256 W CA 2.010 59.170 57.345 -0.310 0.000 1.278 256 W CB -0.280 29.079 29.460 -0.168 0.000 1.154 256 W HN 0.803 nan 8.180 nan 0.000 0.486 257 S N -3.190 112.112 115.700 -0.663 0.000 2.683 257 S HA 0.410 4.881 4.470 0.001 0.000 0.269 257 S C -0.091 173.985 174.600 -0.873 0.000 1.165 257 S CA 0.285 57.825 58.200 -1.101 0.000 0.840 257 S CB 0.677 62.658 63.200 -2.032 0.000 1.169 257 S HN 0.803 nan 8.310 nan 0.000 0.490 258 G N 1.678 110.022 108.800 -0.761 0.000 2.143 258 G HA2 -0.209 3.751 3.960 0.001 0.000 0.248 258 G HA3 -0.209 3.751 3.960 0.001 0.000 0.248 258 G C -0.128 174.821 174.900 0.082 0.000 0.991 258 G CA 0.252 45.174 45.100 -0.297 0.000 0.689 258 G HN 0.662 nan 8.290 nan 0.000 0.522 259 N N 1.003 119.695 118.700 -0.013 0.000 2.454 259 N HA 0.353 5.094 4.740 0.001 0.000 0.254 259 N C 1.201 176.747 175.510 0.061 0.000 1.228 259 N CA 1.030 54.123 53.050 0.072 0.000 0.900 259 N CB 0.791 39.289 38.487 0.019 0.000 1.089 259 N HN 0.464 nan 8.380 nan 0.000 0.449 260 G N 0.304 109.129 108.800 0.040 0.000 2.653 260 G HA2 0.250 4.211 3.960 0.001 0.000 0.265 260 G HA3 0.250 4.211 3.960 0.001 0.000 0.265 260 G C 1.218 176.116 174.900 -0.004 0.000 1.237 260 G CA -0.047 45.058 45.100 0.009 0.000 0.946 260 G HN 0.524 nan 8.290 nan 0.000 0.522 261 G N -0.060 108.741 108.800 0.002 0.000 2.606 261 G HA2 -0.188 3.773 3.960 0.001 0.000 0.221 261 G HA3 -0.188 3.773 3.960 0.001 0.000 0.221 261 G C 1.725 176.631 174.900 0.010 0.000 1.152 261 G CA 1.647 46.753 45.100 0.010 0.000 0.765 261 G HN 1.087 nan 8.290 nan 0.000 0.595 262 G N -1.181 107.614 108.800 -0.008 0.000 2.572 262 G HA2 0.182 4.143 3.960 0.001 0.000 0.216 262 G HA3 0.182 4.143 3.960 0.001 0.000 0.216 262 G C 0.732 175.642 174.900 0.016 0.000 1.133 262 G CA 0.942 46.052 45.100 0.017 0.000 0.791 262 G HN 0.436 nan 8.290 nan 0.000 0.538 263 V N 0.097 119.914 119.914 -0.163 0.000 2.841 263 V HA 0.200 4.321 4.120 0.001 0.000 0.363 263 V C 1.195 176.951 176.094 -0.562 0.000 1.330 263 V CA -0.357 61.611 62.300 -0.553 0.000 1.207 263 V CB 0.651 32.263 31.823 -0.352 0.000 1.318 263 V HN 0.326 nan 8.190 nan 0.000 0.603 264 E N 0.654 120.710 120.200 -0.240 0.000 2.204 264 E HA -0.229 4.122 4.350 0.001 0.000 0.195 264 E C 1.801 178.369 176.600 -0.054 0.000 0.990 264 E CA 1.848 58.192 56.400 -0.092 0.000 0.821 264 E CB -0.056 29.665 29.700 0.035 0.000 0.750 264 E HN 0.966 nan 8.360 nan 0.000 0.477 265 Y N -1.233 119.111 120.300 0.073 0.000 2.569 265 Y HA -0.018 4.532 4.550 0.001 0.000 0.293 265 Y C 1.380 177.375 175.900 0.159 0.000 1.144 265 Y CA 0.453 58.624 58.100 0.118 0.000 1.321 265 Y CB -0.407 38.111 38.460 0.097 0.000 0.982 265 Y HN -0.047 nan 8.280 nan 0.000 0.558 266 L N 0.587 121.637 121.223 -0.287 0.000 2.611 266 L HA 0.135 4.476 4.340 0.001 0.000 0.229 266 L C -0.196 176.817 176.870 0.238 0.000 1.137 266 L CA -0.118 54.723 54.840 0.001 0.000 0.901 266 L CB -0.315 41.769 42.059 0.040 0.000 1.098 266 L HN 0.064 nan 8.230 nan 0.000 0.456 267 D N 0.267 120.704 120.400 0.061 0.000 2.390 267 D HA 0.100 4.741 4.640 0.001 0.000 0.249 267 D C 0.969 177.194 176.300 -0.124 0.000 1.144 267 D CA 0.298 54.222 54.000 -0.128 0.000 0.880 267 D CB 1.575 42.212 40.800 -0.272 0.000 1.182 267 D HN 0.060 nan 8.370 nan 0.000 0.451 268 M N 1.111 120.510 119.600 -0.335 0.000 2.334 268 M HA 0.001 4.482 4.480 0.001 0.000 0.266 268 M C 0.645 176.531 176.300 -0.690 0.000 1.082 268 M CA 0.578 55.602 55.300 -0.460 0.000 1.141 268 M CB 0.379 32.747 32.600 -0.386 0.000 1.380 268 M HN 0.283 nan 8.290 nan 0.000 0.440 269 V N -3.362 115.973 119.914 -0.966 0.000 3.001 269 V HA 0.456 4.577 4.120 0.001 0.000 0.314 269 V C -1.405 174.167 176.094 -0.870 0.000 1.099 269 V CA -1.299 60.402 62.300 -0.998 0.000 0.989 269 V CB 1.112 32.221 31.823 -1.189 0.000 1.040 269 V HN 0.079 nan 8.190 nan 0.000 0.434 270 Y N 2.638 122.696 120.300 -0.403 0.000 2.365 270 Y HA 0.454 5.005 4.550 0.001 0.000 0.340 270 Y C 1.250 176.967 175.900 -0.306 0.000 1.016 270 Y CA -0.318 57.600 58.100 -0.304 0.000 1.196 270 Y CB 0.213 38.566 38.460 -0.180 0.000 1.167 270 Y HN 0.866 nan 8.280 nan 0.000 0.509 271 N N 3.705 122.305 118.700 -0.166 0.000 2.716 271 N HA -0.281 4.459 4.740 0.001 0.000 0.250 271 N C -0.369 175.090 175.510 -0.086 0.000 1.033 271 N CA 1.230 54.226 53.050 -0.090 0.000 0.727 271 N CB -1.411 37.097 38.487 0.035 0.000 0.950 271 N HN 0.874 nan 8.380 nan 0.000 0.541 272 F N -2.355 117.338 119.950 -0.428 0.000 3.084 272 F HA -0.264 4.264 4.527 0.002 0.000 0.286 272 F C 0.672 176.340 175.800 -0.220 0.000 0.855 272 F CA 1.021 58.761 58.000 -0.434 0.000 1.091 272 F CB -1.169 37.391 39.000 -0.733 0.000 1.177 272 F HN 0.150 nan 8.300 nan 0.000 0.542 273 D N 0.793 121.127 120.400 -0.110 0.000 2.396 273 D HA 0.380 5.021 4.640 0.001 0.000 0.225 273 D C 1.362 177.625 176.300 -0.062 0.000 1.121 273 D CA 0.569 54.556 54.000 -0.021 0.000 0.853 273 D CB 1.114 41.910 40.800 -0.007 0.000 1.043 273 D HN 0.198 nan 8.370 nan 0.000 0.500 274 G N 3.161 112.028 108.800 0.112 0.000 2.498 274 G HA2 -0.214 3.747 3.960 0.001 0.000 0.219 274 G HA3 -0.214 3.747 3.960 0.001 0.000 0.219 274 G C 0.908 175.921 174.900 0.187 0.000 1.119 274 G CA 0.251 45.498 45.100 0.245 0.000 0.766 274 G HN 0.491 nan 8.290 nan 0.000 0.552 275 D N -0.610 119.842 120.400 0.086 0.000 2.349 275 D HA 0.021 4.661 4.640 0.001 0.000 0.214 275 D C 0.409 176.721 176.300 0.020 0.000 1.063 275 D CA 0.047 54.088 54.000 0.069 0.000 0.847 275 D CB 0.197 41.023 40.800 0.043 0.000 0.933 275 D HN 0.377 nan 8.370 nan 0.000 0.513 276 N N 1.015 119.697 118.700 -0.030 0.000 2.851 276 N HA 0.196 4.937 4.740 0.001 0.000 0.248 276 N C -0.703 174.729 175.510 -0.129 0.000 1.221 276 N CA -0.256 52.787 53.050 -0.012 0.000 0.847 276 N CB 0.699 39.224 38.487 0.063 0.000 1.150 276 N HN -0.108 nan 8.380 nan 0.000 0.507 277 L N 1.684 122.812 121.223 -0.158 0.000 2.417 277 L HA 0.242 4.583 4.340 0.001 0.000 0.268 277 L C 1.132 177.839 176.870 -0.271 0.000 1.158 277 L CA -0.303 54.364 54.840 -0.289 0.000 0.819 277 L CB 1.159 43.099 42.059 -0.199 0.000 1.112 277 L HN 0.464 nan 8.230 nan 0.000 0.458 278 S N 1.725 117.131 115.700 -0.490 0.000 2.681 278 S HA 0.393 4.863 4.470 0.001 0.000 0.270 278 S C -1.987 172.556 174.600 -0.096 0.000 1.209 278 S CA -1.209 56.764 58.200 -0.378 0.000 0.988 278 S CB 1.125 63.993 63.200 -0.554 0.000 1.006 278 S HN 0.386 nan 8.310 nan 0.000 0.558 279 P HA -0.074 nan 4.420 nan 0.000 0.216 279 P C 1.256 178.594 177.300 0.063 0.000 1.150 279 P CA 1.064 64.177 63.100 0.021 0.000 0.837 279 P CB -0.099 31.601 31.700 -0.001 0.000 0.786 280 W N 0.667 121.847 121.300 -0.200 0.000 2.379 280 W HA -0.121 4.540 4.660 0.001 0.000 0.307 280 W C 2.031 178.491 176.519 -0.099 0.000 1.200 280 W CA 1.158 58.384 57.345 -0.199 0.000 1.297 280 W CB -0.808 28.546 29.460 -0.176 0.000 1.140 280 W HN -0.074 nan 8.180 nan 0.000 0.507 281 G N 0.800 109.487 108.800 -0.189 0.000 2.446 281 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 281 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 281 G C 1.327 176.211 174.900 -0.027 0.000 1.168 281 G CA 1.138 46.099 45.100 -0.232 0.000 0.771 281 G HN 0.243 nan 8.290 nan 0.000 0.551 282 E N 0.357 120.571 120.200 0.022 0.000 2.085 282 E HA -0.163 4.188 4.350 0.001 0.000 0.194 282 E C 2.557 179.241 176.600 0.140 0.000 0.994 282 E CA 1.180 57.670 56.400 0.151 0.000 0.801 282 E CB -0.203 29.556 29.700 0.097 0.000 0.743 282 E HN 0.343 nan 8.360 nan 0.000 0.453 283 R N 1.296 121.842 120.500 0.076 0.000 2.070 283 R HA -0.051 4.289 4.340 0.001 0.000 0.233 283 R C 2.277 178.570 176.300 -0.011 0.000 1.137 283 R CA 1.274 57.428 56.100 0.090 0.000 0.945 283 R CB -0.843 29.578 30.300 0.202 0.000 0.845 283 R HN 0.242 nan 8.270 nan 0.000 0.430 284 I N -0.620 119.802 120.570 -0.248 0.000 2.439 284 I HA -0.129 4.042 4.170 0.001 0.000 0.251 284 I C 1.059 176.927 176.117 -0.416 0.000 1.139 284 I CA 1.033 62.072 61.300 -0.435 0.000 1.438 284 I CB 0.056 37.464 38.000 -0.986 0.000 1.085 284 I HN 0.159 nan 8.210 nan 0.000 0.427 285 F N -0.528 119.232 119.950 -0.317 0.000 2.262 285 F HA -0.062 4.466 4.527 0.001 0.000 0.292 285 F C 1.452 176.865 175.800 -0.645 0.000 1.081 285 F CA 1.158 58.846 58.000 -0.521 0.000 1.355 285 F CB -0.213 38.334 39.000 -0.755 0.000 1.069 285 F HN -0.004 nan 8.300 nan 0.000 0.506 286 Y N -0.785 119.608 120.300 0.156 0.000 2.481 286 Y HA 0.389 4.939 4.550 0.001 0.000 0.247 286 Y C 1.368 177.314 175.900 0.077 0.000 1.151 286 Y CA -0.531 57.636 58.100 0.111 0.000 1.238 286 Y CB -0.461 38.054 38.460 0.091 0.000 1.179 286 Y HN -0.132 nan 8.280 nan 0.000 0.524 287 G N 0.739 109.628 108.800 0.148 0.000 2.543 287 G HA2 0.365 4.326 3.960 0.001 0.000 0.290 287 G HA3 0.365 4.326 3.960 0.001 0.000 0.290 287 G C -2.581 172.375 174.900 0.092 0.000 1.310 287 G CA -1.515 43.655 45.100 0.117 0.000 1.025 287 G HN -0.177 nan 8.290 nan 0.000 0.502 288 P HA 0.057 nan 4.420 nan 0.000 0.262 288 P C -0.091 177.248 177.300 0.065 0.000 1.182 288 P CA 0.140 63.280 63.100 0.067 0.000 0.761 288 P CB 0.298 32.033 31.700 0.058 0.000 0.795 289 N N -0.373 118.367 118.700 0.067 0.000 2.741 289 N HA -0.143 4.597 4.740 0.001 0.000 0.251 289 N C 0.685 176.278 175.510 0.139 0.000 1.112 289 N CA 1.436 54.538 53.050 0.087 0.000 0.750 289 N CB -1.675 36.855 38.487 0.073 0.000 1.119 289 N HN 0.639 nan 8.380 nan 0.000 0.561 290 G N 0.163 109.023 108.800 0.099 0.000 2.616 290 G HA2 0.471 4.432 3.960 0.001 0.000 0.268 290 G HA3 0.471 4.432 3.960 0.001 0.000 0.268 290 G C 1.474 176.407 174.900 0.055 0.000 1.213 290 G CA -0.305 44.841 45.100 0.077 0.000 0.926 290 G HN 0.145 nan 8.290 nan 0.000 0.523 291 I N 0.717 121.263 120.570 -0.040 0.000 2.179 291 I HA -0.208 3.963 4.170 0.001 0.000 0.242 291 I C 3.104 179.201 176.117 -0.032 0.000 1.088 291 I CA 1.586 62.832 61.300 -0.090 0.000 1.357 291 I CB -0.202 37.650 38.000 -0.247 0.000 1.051 291 I HN 0.515 nan 8.210 nan 0.000 0.409 292 A N 0.640 123.436 122.820 -0.041 0.000 1.933 292 A HA -0.203 4.118 4.320 0.001 0.000 0.218 292 A C 2.457 180.067 177.584 0.044 0.000 1.175 292 A CA 2.129 54.170 52.037 0.006 0.000 0.628 292 A CB -0.718 18.248 19.000 -0.056 0.000 0.814 292 A HN 0.534 nan 8.150 nan 0.000 0.444 293 S N -1.081 114.644 115.700 0.043 0.000 2.470 293 S HA -0.074 4.396 4.470 0.001 0.000 0.225 293 S C 1.657 176.272 174.600 0.026 0.000 1.006 293 S CA 1.576 59.808 58.200 0.053 0.000 0.934 293 S CB -0.591 62.649 63.200 0.067 0.000 0.778 293 S HN 0.769 nan 8.310 nan 0.000 0.517 294 T N -1.381 113.173 114.554 0.000 0.000 2.978 294 T HA 0.565 4.916 4.350 0.001 0.000 0.248 294 T C 0.696 175.355 174.700 -0.068 0.000 1.018 294 T CA 0.261 62.343 62.100 -0.030 0.000 1.026 294 T CB -0.273 68.573 68.868 -0.038 0.000 1.032 294 T HN 0.491 nan 8.240 nan 0.000 0.485 295 A N 2.333 125.107 122.820 -0.076 0.000 2.425 295 A HA 0.575 4.896 4.320 0.001 0.000 0.249 295 A C -0.025 177.538 177.584 -0.035 0.000 1.084 295 A CA -0.325 51.655 52.037 -0.095 0.000 0.781 295 A CB 0.251 19.202 19.000 -0.082 0.000 1.019 295 A HN 0.295 nan 8.150 nan 0.000 0.490 296 K N 2.076 122.456 120.400 -0.034 0.000 2.345 296 K HA 0.274 4.595 4.320 0.001 0.000 0.255 296 K C -0.213 176.468 176.600 0.136 0.000 0.934 296 K CA -0.500 55.812 56.287 0.041 0.000 0.801 296 K CB 1.963 34.486 32.500 0.039 0.000 1.137 296 K HN 0.930 nan 8.250 nan 0.000 0.424 297 E N 1.605 121.901 120.200 0.160 0.000 2.437 297 E HA 0.123 4.473 4.350 0.001 0.000 0.263 297 E C -0.465 176.334 176.600 0.331 0.000 1.030 297 E CA -0.257 56.292 56.400 0.250 0.000 0.934 297 E CB 0.701 30.514 29.700 0.188 0.000 0.943 297 E HN 0.597 nan 8.360 nan 0.000 0.444 298 A N 3.220 126.279 122.820 0.399 0.000 2.511 298 A HA 0.050 4.370 4.320 0.001 0.000 0.242 298 A C 1.236 178.868 177.584 0.080 0.000 1.069 298 A CA 0.199 52.300 52.037 0.106 0.000 0.763 298 A CB 0.365 19.170 19.000 -0.325 0.000 1.001 298 A HN 0.752 nan 8.150 nan 0.000 0.498 299 V N 1.979 121.892 119.914 -0.000 0.000 2.913 299 V HA -0.149 3.971 4.120 0.001 0.000 0.260 299 V C 1.778 177.816 176.094 -0.094 0.000 1.098 299 V CA 1.900 64.198 62.300 -0.004 0.000 1.121 299 V CB -1.087 30.739 31.823 0.006 0.000 0.714 299 V HN 0.789 nan 8.190 nan 0.000 0.487 300 I N 0.291 120.695 120.570 -0.277 0.000 2.423 300 I HA -0.134 4.036 4.170 0.001 0.000 0.254 300 I C 1.999 177.918 176.117 -0.331 0.000 1.151 300 I CA 1.691 62.750 61.300 -0.402 0.000 1.421 300 I CB -0.436 37.133 38.000 -0.719 0.000 1.079 300 I HN 0.299 nan 8.210 nan 0.000 0.431 301 F N 0.516 120.489 119.950 0.038 0.000 2.407 301 F HA 0.187 4.715 4.527 0.001 0.000 0.299 301 F C 1.812 177.638 175.800 0.044 0.000 1.097 301 F CA 0.483 58.525 58.000 0.070 0.000 1.422 301 F CB -1.349 37.688 39.000 0.062 0.000 1.067 301 F HN 0.065 nan 8.300 nan 0.000 0.539 302 G N 0.000 108.886 108.800 0.143 0.000 5.446 302 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 302 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 302 G CA 0.000 45.156 45.100 0.093 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925