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 2fs9_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.123 176.117 0.010 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 17 V N 5.069 124.989 119.914 0.009 0.000 2.407 17 V HA 0.869 4.989 4.120 0.000 0.000 0.278 17 V C 0.866 176.963 176.094 0.005 0.000 1.037 17 V CA 0.792 63.099 62.300 0.011 0.000 0.900 17 V CB 0.806 32.634 31.823 0.008 0.000 0.983 17 V HN 1.196 nan 8.190 nan 0.000 0.459 18 G N 3.854 112.660 108.800 0.010 0.000 2.568 18 G HA2 0.357 4.317 3.960 0.000 0.000 0.222 18 G HA3 0.357 4.317 3.960 0.000 0.000 0.222 18 G C 0.508 175.422 174.900 0.022 0.000 1.321 18 G CA -0.389 44.716 45.100 0.009 0.000 0.893 18 G HN 2.254 nan 8.290 nan 0.000 0.569 19 G N -1.126 107.692 108.800 0.031 0.000 2.622 19 G HA2 0.368 4.328 3.960 0.000 0.000 0.272 19 G HA3 0.368 4.328 3.960 0.000 0.000 0.272 19 G C 0.143 175.089 174.900 0.076 0.000 1.308 19 G CA 1.908 47.053 45.100 0.076 0.000 0.919 19 G HN 2.525 nan 8.290 nan 0.000 0.565 20 Q N -2.112 117.746 119.800 0.097 0.000 2.854 20 Q HA 0.670 5.010 4.340 0.000 0.000 0.331 20 Q C -0.443 175.586 176.000 0.049 0.000 0.859 20 Q CA -0.635 55.209 55.803 0.068 0.000 0.787 20 Q CB 1.091 29.873 28.738 0.074 0.000 1.410 20 Q HN 0.786 nan 8.270 nan 0.000 0.510 21 E N 0.265 120.483 120.200 0.030 0.000 2.376 21 E HA 0.353 4.703 4.350 0.000 0.000 0.266 21 E C -0.889 175.712 176.600 0.002 0.000 1.009 21 E CA 0.021 56.421 56.400 0.000 0.000 0.902 21 E CB 0.731 30.434 29.700 0.005 0.000 0.972 21 E HN 0.530 nan 8.360 nan 0.000 0.439 22 A N 5.710 128.523 122.820 -0.012 0.000 2.340 22 A HA 0.397 4.717 4.320 0.000 0.000 0.268 22 A C -2.297 175.233 177.584 -0.090 0.000 1.100 22 A CA -1.426 50.615 52.037 0.006 0.000 0.803 22 A CB 0.338 19.436 19.000 0.163 0.000 1.043 22 A HN 0.532 nan 8.150 nan 0.000 0.488 23 P HA 0.098 nan 4.420 nan 0.000 0.269 23 P C 0.472 177.657 177.300 -0.192 0.000 1.215 23 P CA -0.195 62.808 63.100 -0.162 0.000 0.780 23 P CB 0.488 32.065 31.700 -0.205 0.000 0.898 24 R N 0.564 121.000 120.500 -0.107 0.000 2.285 24 R HA -0.059 4.281 4.340 0.000 0.000 0.213 24 R C 1.238 177.487 176.300 -0.086 0.000 1.068 24 R CA 1.484 57.558 56.100 -0.044 0.000 1.004 24 R CB -0.912 29.434 30.300 0.076 0.000 0.873 24 R HN 0.423 nan 8.270 nan 0.000 0.467 25 S N -0.740 114.850 115.700 -0.184 0.000 2.558 25 S HA 0.134 4.604 4.470 0.000 0.000 0.217 25 S C 0.270 174.584 174.600 -0.477 0.000 0.975 25 S CA -0.206 57.857 58.200 -0.228 0.000 0.912 25 S CB 0.209 63.302 63.200 -0.177 0.000 0.776 25 S HN 0.058 nan 8.310 nan 0.000 0.526 26 K N 0.625 120.607 120.400 -0.697 0.000 2.123 26 K HA 0.488 4.808 4.320 0.000 0.000 0.248 26 K C -0.790 175.039 176.600 -1.286 0.000 0.969 26 K CA -0.859 54.662 56.287 -1.277 0.000 0.882 26 K CB 0.247 31.655 32.500 -1.819 0.000 1.080 26 K HN 0.413 nan 8.250 nan 0.000 0.441 27 W N 1.012 121.661 121.300 -1.085 0.000 6.199 27 W HA -0.147 4.513 4.660 0.000 0.000 0.416 27 W C -1.439 174.275 176.519 -1.341 0.000 1.636 27 W CA -0.417 56.029 57.345 -1.497 0.000 1.040 27 W CB -1.501 27.410 29.460 -0.916 0.000 2.854 27 W HN 0.538 nan 8.180 nan 0.000 1.467 28 P HA -0.160 nan 4.420 nan 0.000 0.234 28 P C 1.035 178.024 177.300 -0.519 0.000 1.167 28 P CA 2.006 64.618 63.100 -0.813 0.000 0.763 28 P CB -0.210 30.969 31.700 -0.869 0.000 0.835 29 W N -0.903 120.272 121.300 -0.209 0.000 3.177 29 W HA 0.434 5.094 4.660 0.000 0.000 0.309 29 W C 0.550 177.054 176.519 -0.026 0.000 1.224 29 W CA -0.700 56.586 57.345 -0.099 0.000 1.718 29 W CB -1.375 28.050 29.460 -0.058 0.000 1.078 29 W HN -0.194 nan 8.180 nan 0.000 0.618 30 Q N 3.052 122.851 119.800 -0.002 0.000 2.337 30 Q HA 0.342 4.682 4.340 0.000 0.000 0.270 30 Q C -0.159 175.949 176.000 0.180 0.000 1.002 30 Q CA 0.126 55.986 55.803 0.096 0.000 0.888 30 Q CB 1.117 29.793 28.738 -0.103 0.000 1.222 30 Q HN 0.294 nan 8.270 nan 0.000 0.400 31 V N 0.101 120.161 119.914 0.244 0.000 3.130 31 V HA 0.885 5.005 4.120 0.000 0.000 0.310 31 V C -0.965 175.308 176.094 0.299 0.000 1.158 31 V CA -0.593 61.846 62.300 0.231 0.000 1.029 31 V CB 2.080 33.976 31.823 0.121 0.000 1.057 31 V HN 0.722 nan 8.190 nan 0.000 0.436 32 S N 1.857 117.625 115.700 0.114 0.000 2.500 32 S HA 0.766 5.236 4.470 0.000 0.000 0.301 32 S C -0.879 173.601 174.600 -0.200 0.000 1.092 32 S CA -0.749 57.437 58.200 -0.023 0.000 1.030 32 S CB 1.040 64.088 63.200 -0.253 0.000 1.031 32 S HN 0.845 nan 8.310 nan 0.000 0.483 33 L N 4.861 125.806 121.223 -0.463 0.000 2.307 33 L HA 0.670 5.010 4.340 0.000 0.000 0.282 33 L C 0.151 176.755 176.870 -0.443 0.000 1.051 33 L CA -0.955 53.579 54.840 -0.510 0.000 0.804 33 L CB 1.012 42.543 42.059 -0.879 0.000 1.197 33 L HN 0.529 nan 8.230 nan 0.000 0.431 34 R N 2.279 122.828 120.500 0.081 0.000 2.599 34 R HA 0.580 4.920 4.340 0.000 0.000 0.295 34 R C -1.063 175.656 176.300 0.698 0.000 0.963 34 R CA -0.780 55.556 56.100 0.393 0.000 0.883 34 R CB 2.563 33.091 30.300 0.380 0.000 1.171 34 R HN 0.366 nan 8.270 nan 0.000 0.450 35 V N 2.735 122.970 119.914 0.536 0.000 2.459 35 V HA 0.233 4.353 4.120 0.000 0.000 0.295 35 V C -0.496 175.517 176.094 -0.134 0.000 1.029 35 V CA -0.815 61.598 62.300 0.189 0.000 0.874 35 V CB 1.331 33.048 31.823 -0.178 0.000 0.985 35 V HN 0.802 nan 8.190 nan 0.000 0.438 36 H N 6.751 125.492 119.070 -0.548 0.000 3.145 36 H HA 0.186 4.742 4.556 0.000 0.000 0.288 36 H C -0.105 174.818 175.328 -0.675 0.000 0.969 36 H CA 0.590 55.925 56.048 -1.187 0.000 1.444 36 H CB -0.219 28.989 29.762 -0.923 0.000 1.500 36 H HN 0.732 nan 8.280 nan 0.000 0.552 37 Y N 2.088 122.177 120.300 -0.353 0.000 3.042 37 Y HA -0.183 4.367 4.550 0.000 0.000 0.350 37 Y C -0.282 175.451 175.900 -0.278 0.000 1.277 37 Y CA -0.853 57.086 58.100 -0.269 0.000 1.472 37 Y CB 0.009 38.349 38.460 -0.200 0.000 1.308 37 Y HN 0.622 nan 8.280 nan 0.000 0.659 38 W N 4.615 125.864 121.300 -0.084 0.000 2.429 38 W HA 0.235 4.895 4.660 0.000 0.000 0.431 38 W C 0.338 176.808 176.519 -0.080 0.000 1.038 38 W CA -0.384 56.917 57.345 -0.075 0.000 1.635 38 W CB -0.044 29.460 29.460 0.073 0.000 1.721 38 W HN 0.503 nan 8.180 nan 0.000 0.366 39 M N 3.097 122.540 119.600 -0.261 0.000 2.211 39 M HA 0.156 4.636 4.480 0.000 0.000 0.356 39 M C 0.286 176.728 176.300 0.236 0.000 1.216 39 M CA -0.476 54.744 55.300 -0.132 0.000 1.134 39 M CB 0.544 32.847 32.600 -0.494 0.000 1.564 39 M HN 0.425 nan 8.290 nan 0.000 0.463 40 H N 4.852 124.041 119.070 0.199 0.000 2.848 40 H HA 0.199 4.755 4.556 0.000 0.000 0.317 40 H C -0.306 175.069 175.328 0.079 0.000 1.046 40 H CA 0.134 56.188 56.048 0.011 0.000 1.470 40 H CB 0.391 30.041 29.762 -0.187 0.000 1.483 40 H HN 0.664 nan 8.280 nan 0.000 0.548 41 F N 1.285 121.081 119.950 -0.256 0.000 2.752 41 F HA 0.426 4.953 4.527 0.000 0.000 0.310 41 F C -0.296 175.385 175.800 -0.198 0.000 1.097 41 F CA -0.762 57.169 58.000 -0.115 0.000 1.238 41 F CB -0.035 38.922 39.000 -0.072 0.000 1.061 41 F HN 0.404 nan 8.300 nan 0.000 0.591 42 c N 0.441 118.353 118.600 -1.147 0.000 3.311 42 c HA 0.764 5.334 4.570 0.000 0.000 0.325 42 c C 0.691 174.409 174.090 -0.621 0.000 1.352 42 c CA -0.588 55.342 56.329 -0.666 0.000 1.308 42 c CB 1.177 43.387 42.510 -0.500 0.000 1.619 42 c HN 0.684 nan 8.230 nan 0.000 0.469 43 G N -0.136 108.562 108.800 -0.170 0.000 2.557 43 G HA2 0.811 4.771 3.960 0.000 0.000 0.302 43 G HA3 0.811 4.771 3.960 0.000 0.000 0.302 43 G C -0.196 174.681 174.900 -0.039 0.000 1.311 43 G CA 0.232 45.346 45.100 0.023 0.000 1.030 43 G HN 1.501 nan 8.290 nan 0.000 0.509 44 G N -1.786 107.042 108.800 0.047 0.000 2.441 44 G HA2 0.635 4.595 3.960 0.000 0.000 0.294 44 G HA3 0.635 4.595 3.960 0.000 0.000 0.294 44 G C -0.963 174.003 174.900 0.110 0.000 1.393 44 G CA 0.411 45.538 45.100 0.044 0.000 0.796 44 G HN 1.632 nan 8.290 nan 0.000 0.494 45 S N -1.249 114.521 115.700 0.118 0.000 2.546 45 S HA 0.667 5.137 4.470 0.000 0.000 0.274 45 S C -1.347 173.354 174.600 0.168 0.000 1.121 45 S CA -0.711 57.593 58.200 0.174 0.000 0.887 45 S CB 1.982 65.256 63.200 0.124 0.000 1.094 45 S HN 1.314 nan 8.310 nan 0.000 0.474 46 L N 3.266 124.618 121.223 0.216 0.000 2.283 46 L HA 0.524 4.864 4.340 0.000 0.000 0.287 46 L C 0.557 177.548 176.870 0.202 0.000 1.073 46 L CA -0.319 54.646 54.840 0.208 0.000 0.822 46 L CB 0.245 42.426 42.059 0.202 0.000 1.186 46 L HN 0.838 nan 8.230 nan 0.000 0.436 47 I N 1.328 122.025 120.570 0.212 0.000 4.018 47 I HA 0.358 4.528 4.170 0.000 0.000 0.337 47 I C 0.017 176.304 176.117 0.284 0.000 1.327 47 I CA -0.104 61.309 61.300 0.190 0.000 1.100 47 I CB -0.017 38.072 38.000 0.147 0.000 1.025 47 I HN 0.551 nan 8.210 nan 0.000 0.396 48 H N 0.945 120.140 119.070 0.207 0.000 3.121 48 H HA 0.233 4.789 4.556 0.000 0.000 0.337 48 H C -2.746 172.718 175.328 0.226 0.000 1.198 48 H CA -0.932 55.254 56.048 0.229 0.000 1.274 48 H CB 2.148 32.086 29.762 0.293 0.000 1.954 48 H HN -0.307 nan 8.280 nan 0.000 0.531 49 P HA -0.165 nan 4.420 nan 0.000 0.219 49 P C 0.779 178.235 177.300 0.261 0.000 1.145 49 P CA 1.669 64.859 63.100 0.150 0.000 0.813 49 P CB 0.298 31.997 31.700 -0.002 0.000 0.771 50 Q N -3.744 116.368 119.800 0.519 0.000 2.164 50 Q HA 0.121 4.461 4.340 0.000 0.000 0.226 50 Q C -0.766 175.098 176.000 -0.227 0.000 0.813 50 Q CA -0.205 55.649 55.803 0.086 0.000 0.978 50 Q CB 0.474 29.206 28.738 -0.010 0.000 1.149 50 Q HN 0.138 nan 8.270 nan 0.000 0.489 51 W N -0.229 121.150 121.300 0.132 0.000 2.819 51 W HA 0.583 5.243 4.660 0.000 0.000 0.337 51 W C -1.007 175.557 176.519 0.076 0.000 1.077 51 W CA -0.711 56.665 57.345 0.051 0.000 1.226 51 W CB 1.492 30.944 29.460 -0.014 0.000 1.419 51 W HN -0.354 nan 8.180 nan 0.000 0.502 52 V N 4.287 124.370 119.914 0.282 0.000 2.495 52 V HA 0.425 4.545 4.120 0.000 0.000 0.298 52 V C -0.745 175.457 176.094 0.181 0.000 1.031 52 V CA -1.057 61.356 62.300 0.187 0.000 0.871 52 V CB 1.421 33.306 31.823 0.104 0.000 0.988 52 V HN 0.411 nan 8.190 nan 0.000 0.432 53 L N 4.860 126.170 121.223 0.146 0.000 2.307 53 L HA 0.871 5.211 4.340 0.000 0.000 0.282 53 L C -0.009 176.905 176.870 0.073 0.000 1.051 53 L CA 1.117 56.029 54.840 0.119 0.000 0.804 53 L CB 1.762 43.883 42.059 0.104 0.000 1.197 53 L HN 0.835 nan 8.230 nan 0.000 0.431 54 T N 2.834 117.416 114.554 0.047 0.000 2.645 54 T HA 0.772 5.122 4.350 0.000 0.000 0.300 54 T C -1.378 173.277 174.700 -0.075 0.000 1.210 54 T CA -0.073 62.017 62.100 -0.017 0.000 1.034 54 T CB 1.034 69.877 68.868 -0.041 0.000 1.537 54 T HN 0.895 nan 8.240 nan 0.000 0.492 55 A N 0.533 123.256 122.820 -0.162 0.000 2.327 55 A HA 0.719 5.039 4.320 0.000 0.000 0.283 55 A C 1.427 178.769 177.584 -0.403 0.000 1.127 55 A CA 0.293 52.167 52.037 -0.272 0.000 0.810 55 A CB 0.324 19.120 19.000 -0.340 0.000 1.066 55 A HN 1.160 nan 8.150 nan 0.000 0.492 56 A N 1.208 123.689 122.820 -0.565 0.000 1.969 56 A HA -0.134 4.186 4.320 0.000 0.000 0.218 56 A C 1.755 178.820 177.584 -0.864 0.000 1.169 56 A CA 1.682 53.229 52.037 -0.818 0.000 0.635 56 A CB -0.930 17.270 19.000 -1.333 0.000 0.810 56 A HN 1.080 nan 8.150 nan 0.000 0.445 57 H N -1.981 116.659 119.070 -0.716 0.000 2.546 57 H HA -0.034 4.522 4.556 0.000 0.000 0.277 57 H C 1.696 176.999 175.328 -0.042 0.000 1.004 57 H CA 1.243 57.191 56.048 -0.167 0.000 1.231 57 H CB -0.649 29.173 29.762 0.100 0.000 1.382 57 H HN 0.418 nan 8.280 nan 0.000 0.580 58 c N 1.400 119.723 118.600 -0.461 0.000 2.467 58 c HA 0.118 4.688 4.570 0.000 0.000 0.279 58 c C 1.488 175.601 174.090 0.038 0.000 1.347 58 c CA 0.365 56.611 56.329 -0.139 0.000 1.748 58 c CB -0.390 42.047 42.510 -0.122 0.000 1.977 58 c HN 0.533 nan 8.230 nan 0.000 0.501 59 V N -1.583 118.305 119.914 -0.043 0.000 3.046 59 V HA 0.498 4.618 4.120 0.000 0.000 0.316 59 V C -0.474 175.614 176.094 -0.010 0.000 1.104 59 V CA -0.927 61.366 62.300 -0.012 0.000 1.006 59 V CB 0.879 32.712 31.823 0.016 0.000 1.058 59 V HN 0.128 nan 8.190 nan 0.000 0.440 60 D N 1.010 121.404 120.400 -0.009 0.000 3.061 60 D HA -0.120 4.520 4.640 0.000 0.000 0.226 60 D C 0.871 177.178 176.300 0.012 0.000 1.168 60 D CA 0.538 54.538 54.000 -0.001 0.000 0.822 60 D CB 0.427 41.222 40.800 -0.009 0.000 1.152 60 D HN 0.562 nan 8.370 nan 0.000 0.555 61 L N 4.654 125.886 121.223 0.016 0.000 2.129 61 L HA -0.167 4.173 4.340 0.000 0.000 0.212 61 L C 2.621 179.519 176.870 0.047 0.000 1.087 61 L CA 1.978 56.834 54.840 0.027 0.000 0.757 61 L CB -0.759 41.306 42.059 0.010 0.000 0.896 61 L HN 0.628 nan 8.230 nan 0.000 0.434 62 A N -0.483 122.358 122.820 0.036 0.000 1.978 62 A HA -0.138 4.182 4.320 0.000 0.000 0.220 62 A C 2.298 179.962 177.584 0.133 0.000 1.170 62 A CA 1.637 53.704 52.037 0.050 0.000 0.636 62 A CB -0.753 18.251 19.000 0.007 0.000 0.810 62 A HN 0.375 nan 8.150 nan 0.000 0.448 63 A N -1.766 121.120 122.820 0.110 0.000 2.259 63 A HA 0.483 4.803 4.320 0.000 0.000 0.208 63 A C 0.450 178.237 177.584 0.339 0.000 1.201 63 A CA 0.232 52.365 52.037 0.160 0.000 0.824 63 A CB -0.415 18.604 19.000 0.032 0.000 0.838 63 A HN 0.650 nan 8.150 nan 0.000 0.485 64 L N -0.207 121.210 121.223 0.324 0.000 2.386 64 L HA 0.700 5.040 4.340 0.000 0.000 0.271 64 L C -0.636 176.347 176.870 0.189 0.000 0.993 64 L CA -0.469 54.563 54.840 0.320 0.000 0.819 64 L CB 1.552 43.720 42.059 0.182 0.000 1.294 64 L HN 0.182 nan 8.230 nan 0.000 0.414 65 R N 3.227 123.811 120.500 0.141 0.000 2.774 65 R HA 0.745 5.085 4.340 0.000 0.000 0.272 65 R C -1.709 174.556 176.300 -0.058 0.000 1.000 65 R CA -0.940 55.092 56.100 -0.113 0.000 0.906 65 R CB 2.285 32.269 30.300 -0.527 0.000 1.227 65 R HN 0.455 nan 8.270 nan 0.000 0.468 66 V N 1.659 121.512 119.914 -0.102 0.000 2.581 66 V HA 0.302 4.422 4.120 0.000 0.000 0.303 66 V C -0.559 175.480 176.094 -0.091 0.000 1.041 66 V CA -0.716 61.538 62.300 -0.077 0.000 0.907 66 V CB 1.849 33.642 31.823 -0.050 0.000 0.994 66 V HN 0.609 nan 8.190 nan 0.000 0.442 67 Q N 3.622 123.374 119.800 -0.079 0.000 2.325 67 Q HA 0.595 4.935 4.340 0.000 0.000 0.270 67 Q C -1.101 174.887 176.000 -0.021 0.000 1.020 67 Q CA -0.267 55.491 55.803 -0.075 0.000 0.785 67 Q CB 1.465 30.126 28.738 -0.129 0.000 1.259 67 Q HN 0.676 nan 8.270 nan 0.000 0.452 68 L N 1.889 123.116 121.223 0.006 0.000 2.470 68 L HA 0.409 4.749 4.340 0.000 0.000 0.243 68 L C 0.879 177.795 176.870 0.076 0.000 1.227 68 L CA -0.980 53.888 54.840 0.047 0.000 0.824 68 L CB 0.212 42.297 42.059 0.043 0.000 1.175 68 L HN 0.607 nan 8.230 nan 0.000 0.503 69 R N 1.757 122.298 120.500 0.070 0.000 2.489 69 R HA -0.087 4.253 4.340 0.000 0.000 0.287 69 R C -0.614 175.771 176.300 0.143 0.000 0.902 69 R CA 0.958 57.100 56.100 0.071 0.000 1.136 69 R CB -0.353 29.852 30.300 -0.158 0.000 0.872 69 R HN 0.583 nan 8.270 nan 0.000 0.421 70 E N 2.061 122.410 120.200 0.247 0.000 2.308 70 E HA 0.028 4.378 4.350 0.000 0.000 0.275 70 E C -0.194 176.585 176.600 0.297 0.000 0.890 70 E CA -0.493 56.045 56.400 0.230 0.000 0.754 70 E CB 1.771 31.526 29.700 0.093 0.000 1.207 70 E HN 0.385 nan 8.360 nan 0.000 0.426 71 Q N 1.189 121.106 119.800 0.194 0.000 2.187 71 Q HA 0.004 4.344 4.340 0.000 0.000 0.199 71 Q C -0.550 175.351 176.000 -0.166 0.000 0.957 71 Q CA 1.643 57.459 55.803 0.022 0.000 0.857 71 Q CB 0.247 28.994 28.738 0.015 0.000 0.929 71 Q HN 0.448 nan 8.270 nan 0.000 0.453 72 H N -1.044 118.178 119.070 0.252 0.000 2.840 72 H HA 0.365 4.921 4.556 0.000 0.000 0.340 72 H C -1.066 174.401 175.328 0.231 0.000 1.004 72 H CA -0.672 55.545 56.048 0.281 0.000 1.288 72 H CB 1.122 30.960 29.762 0.127 0.000 1.607 72 H HN 0.032 nan 8.280 nan 0.000 0.522 73 L N 3.785 125.048 121.223 0.066 0.000 2.559 73 L HA -0.178 4.162 4.340 0.000 0.000 0.282 73 L C 0.322 177.060 176.870 -0.221 0.000 1.232 73 L CA 0.633 55.149 54.840 -0.539 0.000 0.885 73 L CB -0.034 41.259 42.059 -1.277 0.000 1.131 73 L HN 0.929 nan 8.230 nan 0.000 0.498 74 Y N -0.001 120.274 120.300 -0.041 0.000 4.543 74 Y HA -0.362 4.188 4.550 0.000 0.000 0.303 74 Y C 0.442 176.255 175.900 -0.145 0.000 1.054 74 Y CA 0.684 58.728 58.100 -0.094 0.000 1.902 74 Y CB -2.399 35.955 38.460 -0.178 0.000 1.052 74 Y HN 0.426 nan 8.280 nan 0.000 0.448 80 D N 1.650 122.086 120.400 0.061 0.000 2.455 80 D HA 0.077 4.717 4.640 0.000 0.000 0.241 80 D C 0.362 176.664 176.300 0.002 0.000 1.138 80 D CA 0.806 54.820 54.000 0.025 0.000 0.877 80 D CB 0.622 41.450 40.800 0.047 0.000 1.187 80 D HN 0.069 nan 8.370 nan 0.000 0.451 81 Q N 1.635 121.418 119.800 -0.027 0.000 3.557 81 Q HA 0.217 4.557 4.340 0.000 0.000 0.264 81 Q C -0.608 175.341 176.000 -0.086 0.000 0.850 81 Q CA -0.337 55.441 55.803 -0.042 0.000 0.833 81 Q CB 0.685 29.413 28.738 -0.017 0.000 1.505 81 Q HN 0.321 nan 8.270 nan 0.000 0.402 82 L N 1.757 122.892 121.223 -0.147 0.000 2.578 82 L HA 0.090 4.430 4.340 0.000 0.000 0.279 82 L C -0.110 176.636 176.870 -0.206 0.000 1.227 82 L CA 0.566 55.265 54.840 -0.235 0.000 0.900 82 L CB 0.039 41.825 42.059 -0.456 0.000 1.144 82 L HN 0.333 nan 8.230 nan 0.000 0.496 83 L N 5.934 127.050 121.223 -0.179 0.000 2.313 83 L HA 0.477 4.817 4.340 0.000 0.000 0.283 83 L C -1.986 174.792 176.870 -0.153 0.000 1.013 83 L CA -1.990 52.767 54.840 -0.138 0.000 0.816 83 L CB 1.795 43.800 42.059 -0.090 0.000 1.236 83 L HN 0.407 nan 8.230 nan 0.000 0.419 84 P HA 0.137 nan 4.420 nan 0.000 0.272 84 P C -0.835 176.406 177.300 -0.098 0.000 1.230 84 P CA -0.271 62.755 63.100 -0.122 0.000 0.788 84 P CB 1.668 33.307 31.700 -0.101 0.000 0.949 85 V N 1.359 121.226 119.914 -0.077 0.000 2.555 85 V HA 0.202 4.322 4.120 0.000 0.000 0.302 85 V C 1.525 177.572 176.094 -0.079 0.000 1.038 85 V CA 0.068 62.319 62.300 -0.082 0.000 0.887 85 V CB 1.401 33.194 31.823 -0.049 0.000 0.991 85 V HN 0.764 nan 8.190 nan 0.000 0.434 86 S N 3.849 119.480 115.700 -0.115 0.000 2.499 86 S HA 0.326 4.796 4.470 0.000 0.000 0.225 86 S C 0.676 175.227 174.600 -0.081 0.000 1.050 86 S CA -0.206 57.937 58.200 -0.096 0.000 0.928 86 S CB 0.316 63.446 63.200 -0.117 0.000 0.803 86 S HN 0.675 nan 8.310 nan 0.000 0.506 87 R N -0.137 120.297 120.500 -0.110 0.000 2.651 87 R HA 0.615 4.955 4.340 0.000 0.000 0.278 87 R C -1.720 174.558 176.300 -0.036 0.000 1.010 87 R CA -0.512 55.551 56.100 -0.061 0.000 0.896 87 R CB 1.948 32.217 30.300 -0.051 0.000 1.211 87 R HN 0.214 nan 8.270 nan 0.000 0.456 88 I N 4.192 124.765 120.570 0.004 0.000 2.420 88 I HA 0.366 4.536 4.170 0.000 0.000 0.282 88 I C -0.579 175.559 176.117 0.035 0.000 1.019 88 I CA -0.459 60.857 61.300 0.026 0.000 1.130 88 I CB 1.407 39.424 38.000 0.029 0.000 1.262 88 I HN 0.389 nan 8.210 nan 0.000 0.454 89 I N 7.093 127.687 120.570 0.039 0.000 2.330 89 I HA 0.373 4.543 4.170 0.000 0.000 0.289 89 I C -0.411 175.810 176.117 0.174 0.000 1.001 89 I CA -0.773 60.535 61.300 0.013 0.000 1.193 89 I CB 1.617 39.435 38.000 -0.304 0.000 1.345 89 I HN 0.146 nan 8.210 nan 0.000 0.461 90 V N 5.380 125.395 119.914 0.168 0.000 2.459 90 V HA 0.216 4.336 4.120 0.000 0.000 0.295 90 V C 0.347 176.499 176.094 0.097 0.000 1.029 90 V CA -0.753 61.616 62.300 0.115 0.000 0.874 90 V CB 1.490 33.345 31.823 0.054 0.000 0.985 90 V HN 0.615 nan 8.190 nan 0.000 0.438 91 H N 8.455 127.319 119.070 -0.344 0.000 3.125 91 H HA 0.030 4.586 4.556 0.000 0.000 0.310 91 H C -1.441 173.778 175.328 -0.182 0.000 0.980 91 H CA -0.981 54.661 56.048 -0.676 0.000 1.422 91 H CB 1.642 30.702 29.762 -1.170 0.000 1.432 91 H HN 0.411 nan 8.280 nan 0.000 0.577 92 P HA -0.136 nan 4.420 nan 0.000 0.225 92 P C 0.896 178.301 177.300 0.175 0.000 1.148 92 P CA 0.887 64.026 63.100 0.065 0.000 0.779 92 P CB 0.447 32.156 31.700 0.014 0.000 0.780 93 Q N -1.267 118.754 119.800 0.368 0.000 2.403 93 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 93 Q C 0.296 176.397 176.000 0.168 0.000 0.932 93 Q CA -0.160 55.790 55.803 0.245 0.000 0.945 93 Q CB -0.355 28.529 28.738 0.244 0.000 1.045 93 Q HN 0.316 nan 8.270 nan 0.000 0.511 94 F N -0.050 119.927 119.950 0.045 0.000 2.396 94 F HA 0.153 4.680 4.527 0.000 0.000 0.343 94 F C 0.446 176.299 175.800 0.088 0.000 1.104 94 F CA -0.305 57.692 58.000 -0.005 0.000 1.161 94 F CB 0.622 39.576 39.000 -0.078 0.000 1.146 94 F HN -0.081 nan 8.300 nan 0.000 0.522 95 Y N 2.542 122.076 120.300 -1.277 0.000 2.713 95 Y HA 0.209 4.759 4.550 0.000 0.000 0.265 95 Y C -0.076 175.028 175.900 -1.327 0.000 1.177 95 Y CA 0.882 58.341 58.100 -1.069 0.000 1.144 95 Y CB 0.275 38.453 38.460 -0.469 0.000 1.360 95 Y HN 0.626 nan 8.280 nan 0.000 0.491 96 T N -1.975 111.871 114.554 -1.180 0.000 2.883 96 T HA 0.649 4.999 4.350 0.000 0.000 0.301 96 T C 0.720 175.232 174.700 -0.312 0.000 1.158 96 T CA -0.288 61.395 62.100 -0.694 0.000 1.007 96 T CB 1.479 70.093 68.868 -0.423 0.000 1.186 96 T HN 0.194 nan 8.240 nan 0.000 0.499 97 A N 0.797 123.532 122.820 -0.142 0.000 1.898 97 A HA -0.017 4.303 4.320 0.000 0.000 0.216 97 A C 2.151 179.393 177.584 -0.570 0.000 1.181 97 A CA 1.608 53.546 52.037 -0.165 0.000 0.620 97 A CB -1.055 17.780 19.000 -0.275 0.000 0.819 97 A HN 0.808 nan 8.150 nan 0.000 0.442 98 Q N -0.009 119.269 119.800 -0.871 0.000 2.124 98 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 98 Q C 1.863 177.611 176.000 -0.419 0.000 0.977 98 Q CA 1.506 56.714 55.803 -0.992 0.000 0.850 98 Q CB -0.468 27.765 28.738 -0.840 0.000 0.901 98 Q HN 0.765 nan 8.270 nan 0.000 0.429 99 I N -1.064 119.333 120.570 -0.290 0.000 2.202 99 I HA -0.044 4.126 4.170 0.000 0.000 0.242 99 I C 1.144 177.208 176.117 -0.089 0.000 1.091 99 I CA 1.018 62.224 61.300 -0.158 0.000 1.368 99 I CB -0.179 37.739 38.000 -0.136 0.000 1.058 99 I HN 0.329 nan 8.210 nan 0.000 0.410 100 G N -1.193 107.572 108.800 -0.058 0.000 2.347 100 G HA2 0.287 4.247 3.960 0.000 0.000 0.341 100 G HA3 0.287 4.247 3.960 0.000 0.000 0.341 100 G C 0.001 174.923 174.900 0.038 0.000 1.287 100 G CA -0.381 44.723 45.100 0.008 0.000 0.984 100 G HN 0.819 nan 8.290 nan 0.000 0.526 101 A N -1.055 121.725 122.820 -0.066 0.000 2.791 101 A HA -0.060 4.260 4.320 0.000 0.000 0.292 101 A C 0.538 177.911 177.584 -0.351 0.000 1.487 101 A CA 1.960 53.730 52.037 -0.444 0.000 0.760 101 A CB -1.586 17.151 19.000 -0.439 0.000 1.031 101 A HN 2.181 nan 8.150 nan 0.000 0.503 102 D N 0.041 120.329 120.400 -0.187 0.000 2.551 102 D HA 0.532 5.172 4.640 0.000 0.000 0.223 102 D C -0.177 175.920 176.300 -0.338 0.000 1.144 102 D CA 0.477 54.353 54.000 -0.207 0.000 1.025 102 D CB -0.341 40.497 40.800 0.063 0.000 1.085 102 D HN 0.651 nan 8.370 nan 0.000 0.506 103 I N 0.923 121.196 120.570 -0.495 0.000 2.827 103 I HA 0.703 4.873 4.170 0.000 0.000 0.298 103 I C -1.692 174.259 176.117 -0.277 0.000 1.235 103 I CA -0.587 60.498 61.300 -0.357 0.000 1.021 103 I CB 1.749 39.501 38.000 -0.412 0.000 1.259 103 I HN 0.267 nan 8.210 nan 0.000 0.427 104 A N 6.544 129.351 122.820 -0.021 0.000 2.610 104 A HA 0.843 5.163 4.320 0.000 0.000 0.291 104 A C -2.213 175.511 177.584 0.233 0.000 1.086 104 A CA -0.566 51.561 52.037 0.149 0.000 0.677 104 A CB 1.690 20.676 19.000 -0.023 0.000 1.278 104 A HN 0.599 nan 8.150 nan 0.000 0.414 105 L N 0.331 121.696 121.223 0.237 0.000 2.370 105 L HA 0.658 4.998 4.340 0.000 0.000 0.266 105 L C -1.155 175.829 176.870 0.189 0.000 1.002 105 L CA -0.531 54.429 54.840 0.200 0.000 0.818 105 L CB 2.003 44.124 42.059 0.103 0.000 1.325 105 L HN 0.601 nan 8.230 nan 0.000 0.418 106 L N 2.294 123.638 121.223 0.202 0.000 2.349 106 L HA 0.464 4.804 4.340 0.000 0.000 0.278 106 L C -0.452 176.376 176.870 -0.071 0.000 0.996 106 L CA -0.391 54.489 54.840 0.066 0.000 0.825 106 L CB 2.148 44.228 42.059 0.035 0.000 1.243 106 L HN 0.605 nan 8.230 nan 0.000 0.412 107 E N 4.260 124.245 120.200 -0.358 0.000 2.115 107 E HA 0.417 4.767 4.350 0.000 0.000 0.282 107 E C -0.758 175.547 176.600 -0.492 0.000 0.987 107 E CA -0.631 55.226 56.400 -0.904 0.000 0.797 107 E CB 1.080 29.956 29.700 -1.374 0.000 1.086 107 E HN 0.490 nan 8.360 nan 0.000 0.397 108 L N 3.744 124.718 121.223 -0.414 0.000 2.473 108 L HA 0.060 4.400 4.340 0.000 0.000 0.268 108 L C 1.527 178.263 176.870 -0.224 0.000 1.215 108 L CA 0.223 54.924 54.840 -0.233 0.000 0.823 108 L CB 0.442 42.412 42.059 -0.149 0.000 1.099 108 L HN 0.756 nan 8.230 nan 0.000 0.483 109 E N -0.042 120.070 120.200 -0.147 0.000 2.358 109 E HA -0.048 4.302 4.350 0.000 0.000 0.195 109 E C -0.269 176.276 176.600 -0.092 0.000 1.010 109 E CA 0.677 57.007 56.400 -0.116 0.000 0.856 109 E CB 0.474 30.121 29.700 -0.088 0.000 0.795 109 E HN 0.430 nan 8.360 nan 0.000 0.504 110 E N -0.055 120.096 120.200 -0.083 0.000 2.413 110 E HA 0.272 4.622 4.350 0.000 0.000 0.277 110 E C -2.640 173.939 176.600 -0.035 0.000 0.958 110 E CA -2.078 54.292 56.400 -0.049 0.000 0.779 110 E CB 1.618 31.298 29.700 -0.033 0.000 1.278 110 E HN -0.048 nan 8.360 nan 0.000 0.456 111 P HA 0.129 nan 4.420 nan 0.000 0.274 111 P C -0.037 177.280 177.300 0.028 0.000 1.231 111 P CA -0.422 62.698 63.100 0.034 0.000 0.790 111 P CB 0.864 32.600 31.700 0.059 0.000 0.951 112 V N -0.664 119.277 119.914 0.045 0.000 2.617 112 V HA 0.458 4.578 4.120 0.000 0.000 0.298 112 V C 0.098 176.219 176.094 0.046 0.000 1.048 112 V CA -0.953 61.372 62.300 0.041 0.000 0.964 112 V CB 1.027 32.882 31.823 0.052 0.000 1.004 112 V HN 0.235 nan 8.190 nan 0.000 0.466 113 K N 4.194 124.618 120.400 0.041 0.000 2.310 113 K HA 0.377 4.697 4.320 0.000 0.000 0.290 113 K C 0.010 176.646 176.600 0.059 0.000 1.077 113 K CA -0.116 56.196 56.287 0.042 0.000 0.922 113 K CB 1.039 33.559 32.500 0.034 0.000 1.057 113 K HN 0.943 nan 8.250 nan 0.000 0.479 114 V N 0.176 120.130 119.914 0.066 0.000 3.133 114 V HA 0.637 4.757 4.120 0.000 0.000 0.305 114 V C 0.489 176.639 176.094 0.094 0.000 1.084 114 V CA -0.466 61.894 62.300 0.100 0.000 1.089 114 V CB 1.210 33.102 31.823 0.115 0.000 1.073 114 V HN 0.896 nan 8.190 nan 0.000 0.477 115 S N 0.382 116.164 115.700 0.136 0.000 2.724 115 S HA 0.387 4.857 4.470 0.000 0.000 0.278 115 S C 0.757 175.473 174.600 0.194 0.000 1.190 115 S CA 0.009 58.280 58.200 0.119 0.000 0.860 115 S CB 0.773 64.037 63.200 0.108 0.000 1.206 115 S HN 1.937 nan 8.310 nan 0.000 0.507 116 S N -0.293 115.497 115.700 0.151 0.000 2.453 116 S HA -0.075 4.395 4.470 0.000 0.000 0.231 116 S C 1.393 176.098 174.600 0.175 0.000 1.005 116 S CA 1.593 59.899 58.200 0.178 0.000 0.949 116 S CB -0.800 62.452 63.200 0.087 0.000 0.774 116 S HN 0.873 nan 8.310 nan 0.000 0.510 117 H N 0.289 119.386 119.070 0.045 0.000 2.547 117 H HA 0.472 5.028 4.556 0.000 0.000 0.272 117 H C -0.388 174.908 175.328 -0.054 0.000 0.971 117 H CA 0.797 56.827 56.048 -0.031 0.000 1.245 117 H CB 0.519 30.265 29.762 -0.026 0.000 1.440 117 H HN 0.250 nan 8.280 nan 0.000 0.540 118 V N 3.636 123.558 119.914 0.013 0.000 2.577 118 V HA 0.285 4.405 4.120 0.000 0.000 0.294 118 V C -0.963 175.193 176.094 0.104 0.000 1.052 118 V CA -0.624 61.654 62.300 -0.037 0.000 0.891 118 V CB 1.305 33.150 31.823 0.036 0.000 1.017 118 V HN 0.604 nan 8.190 nan 0.000 0.436 119 H N 1.584 120.690 119.070 0.060 0.000 2.933 119 H HA 0.571 5.127 4.556 0.000 0.000 0.310 119 H C -0.426 175.032 175.328 0.217 0.000 1.351 119 H CA -0.298 55.820 56.048 0.118 0.000 1.137 119 H CB 1.775 31.600 29.762 0.105 0.000 1.853 119 H HN 0.515 nan 8.280 nan 0.000 0.539 120 T N -0.750 114.043 114.554 0.398 0.000 2.899 120 T HA 0.358 4.708 4.350 0.000 0.000 0.295 120 T C 0.278 175.201 174.700 0.371 0.000 1.033 120 T CA -0.605 61.688 62.100 0.321 0.000 1.084 120 T CB 1.300 70.298 68.868 0.216 0.000 0.979 120 T HN 0.436 nan 8.240 nan 0.000 0.532 121 V N 2.098 122.092 119.914 0.133 0.000 2.617 121 V HA 0.475 4.595 4.120 0.000 0.000 0.298 121 V C 0.294 176.324 176.094 -0.108 0.000 1.048 121 V CA -0.484 61.656 62.300 -0.267 0.000 0.964 121 V CB 1.595 32.796 31.823 -1.037 0.000 1.004 121 V HN 1.196 nan 8.190 nan 0.000 0.466 122 T N 7.767 122.273 114.554 -0.080 0.000 2.869 122 T HA 0.427 4.777 4.350 0.000 0.000 0.295 122 T C -0.070 174.641 174.700 0.019 0.000 0.987 122 T CA -0.111 62.005 62.100 0.025 0.000 1.109 122 T CB 0.550 69.465 68.868 0.079 0.000 0.932 122 T HN 0.516 nan 8.240 nan 0.000 0.518 123 L N 5.703 126.966 121.223 0.067 0.000 2.395 123 L HA 0.384 4.724 4.340 0.000 0.000 0.269 123 L C -1.596 175.350 176.870 0.127 0.000 1.133 123 L CA -2.091 52.803 54.840 0.090 0.000 0.812 123 L CB 0.634 42.756 42.059 0.105 0.000 1.125 123 L HN 0.403 nan 8.230 nan 0.000 0.452 124 P HA 0.228 nan 4.420 nan 0.000 0.277 124 P C -2.663 174.711 177.300 0.123 0.000 1.240 124 P CA -1.502 61.706 63.100 0.179 0.000 0.798 124 P CB 0.374 32.282 31.700 0.347 0.000 0.979 125 P HA 0.055 nan 4.420 nan 0.000 0.272 125 P C 0.702 178.028 177.300 0.043 0.000 1.223 125 P CA -0.154 62.977 63.100 0.051 0.000 0.784 125 P CB 0.523 32.229 31.700 0.010 0.000 0.923 126 A N 2.472 125.323 122.820 0.051 0.000 2.084 126 A HA -0.166 4.154 4.320 0.000 0.000 0.221 126 A C 2.152 179.739 177.584 0.005 0.000 1.161 126 A CA 2.008 54.068 52.037 0.039 0.000 0.653 126 A CB -1.401 17.619 19.000 0.033 0.000 0.802 126 A HN 0.601 nan 8.150 nan 0.000 0.457 127 S N -0.573 115.116 115.700 -0.018 0.000 2.414 127 S HA 0.007 4.477 4.470 0.000 0.000 0.227 127 S C 0.870 175.417 174.600 -0.088 0.000 1.022 127 S CA 0.433 58.607 58.200 -0.043 0.000 0.958 127 S CB -0.175 62.997 63.200 -0.046 0.000 0.797 127 S HN 0.664 nan 8.310 nan 0.000 0.493 128 E N 2.346 122.459 120.200 -0.144 0.000 2.652 128 E HA -0.037 4.313 4.350 0.000 0.000 0.255 128 E C 1.021 177.419 176.600 -0.336 0.000 0.952 128 E CA 0.652 56.846 56.400 -0.342 0.000 0.947 128 E CB 0.499 29.894 29.700 -0.508 0.000 0.912 128 E HN 0.368 nan 8.360 nan 0.000 0.489 129 T N 1.600 115.944 114.554 -0.351 0.000 2.975 129 T HA 0.139 4.489 4.350 0.000 0.000 0.257 129 T C 0.108 174.812 174.700 0.007 0.000 1.003 129 T CA -0.081 61.951 62.100 -0.114 0.000 0.932 129 T CB -0.305 68.541 68.868 -0.036 0.000 1.087 129 T HN 0.425 nan 8.240 nan 0.000 0.512 130 F N 2.202 122.156 119.950 0.007 0.000 2.572 130 F HA -0.088 4.439 4.527 0.000 0.000 0.282 130 F C -1.981 173.815 175.800 -0.007 0.000 1.047 130 F CA -0.585 57.413 58.000 -0.003 0.000 1.022 130 F CB -2.009 36.986 39.000 -0.007 0.000 1.226 130 F HN 0.233 nan 8.300 nan 0.000 0.827 131 P HA 0.193 nan 4.420 nan 0.000 0.273 131 P C -2.298 175.038 177.300 0.060 0.000 1.250 131 P CA -0.983 62.154 63.100 0.061 0.000 0.793 131 P CB 0.510 32.225 31.700 0.025 0.000 1.011 132 P HA 0.066 nan 4.420 nan 0.000 0.274 132 P C 0.821 178.128 177.300 0.012 0.000 1.264 132 P CA 0.712 63.821 63.100 0.015 0.000 0.795 132 P CB -0.298 31.406 31.700 0.007 0.000 1.064 133 G N -1.354 107.444 108.800 -0.003 0.000 2.212 133 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 133 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 133 G C 0.151 175.053 174.900 0.004 0.000 1.002 133 G CA -0.106 44.991 45.100 -0.005 0.000 0.729 133 G HN 0.373 nan 8.290 nan 0.000 0.517 134 M N 1.570 121.178 119.600 0.013 0.000 2.108 134 M HA 0.269 4.749 4.480 0.000 0.000 0.347 134 M C -1.957 174.352 176.300 0.016 0.000 1.326 134 M CA -2.733 52.590 55.300 0.038 0.000 1.126 134 M CB 0.759 33.414 32.600 0.091 0.000 1.606 134 M HN -0.002 nan 8.290 nan 0.000 0.462 135 P HA 0.161 nan 4.420 nan 0.000 0.268 135 P C -0.899 176.463 177.300 0.103 0.000 1.282 135 P CA -0.080 63.035 63.100 0.025 0.000 0.880 135 P CB -0.065 31.688 31.700 0.088 0.000 0.971 136 c N 3.756 122.353 118.600 -0.005 0.000 2.667 136 c HA 0.667 5.237 4.570 0.000 0.000 0.323 136 c C -0.378 173.687 174.090 -0.042 0.000 1.214 136 c CA -0.348 56.046 56.329 0.108 0.000 1.721 136 c CB 1.130 43.612 42.510 -0.046 0.000 2.275 136 c HN 0.542 nan 8.230 nan 0.000 0.491 137 W N 0.107 121.440 121.300 0.055 0.000 2.950 137 W HA 0.727 5.387 4.660 0.000 0.000 0.340 137 W C -0.536 175.816 176.519 -0.277 0.000 1.139 137 W CA -0.653 56.620 57.345 -0.119 0.000 1.188 137 W CB 1.218 30.557 29.460 -0.201 0.000 1.426 137 W HN 0.460 nan 8.180 nan 0.000 0.531 138 V N 2.438 122.310 119.914 -0.070 0.000 2.735 138 V HA 0.869 4.989 4.120 0.000 0.000 0.310 138 V C -0.672 175.273 176.094 -0.248 0.000 1.061 138 V CA -0.505 61.720 62.300 -0.125 0.000 0.913 138 V CB 1.965 33.798 31.823 0.016 0.000 1.005 138 V HN 0.634 nan 8.190 nan 0.000 0.428 139 T N 2.151 116.514 114.554 -0.319 0.000 2.883 139 T HA 1.003 5.353 4.350 0.000 0.000 0.296 139 T C -0.190 174.311 174.700 -0.332 0.000 1.117 139 T CA -0.271 61.567 62.100 -0.436 0.000 1.006 139 T CB 1.737 70.129 68.868 -0.793 0.000 1.191 139 T HN 1.850 nan 8.240 nan 0.000 0.508 140 G N -0.646 107.888 108.800 -0.443 0.000 2.320 140 G HA2 0.351 4.311 3.960 0.000 0.000 0.297 140 G HA3 0.351 4.311 3.960 0.000 0.000 0.297 140 G C -1.502 173.125 174.900 -0.456 0.000 1.344 140 G CA -0.846 44.019 45.100 -0.393 0.000 0.851 140 G HN 0.692 nan 8.290 nan 0.000 0.567 141 W N 1.324 122.561 121.300 -0.106 0.000 3.015 141 W HA 0.432 5.092 4.660 0.000 0.000 0.429 141 W C 0.996 177.432 176.519 -0.138 0.000 0.976 141 W CA -0.161 57.066 57.345 -0.196 0.000 2.086 141 W CB 0.852 30.019 29.460 -0.487 0.000 1.125 141 W HN 0.817 nan 8.180 nan 0.000 0.721 142 G N 0.779 109.650 108.800 0.119 0.000 2.621 142 G HA2 0.096 4.056 3.960 0.000 0.000 0.271 142 G HA3 0.096 4.056 3.960 0.000 0.000 0.271 142 G C -0.160 174.807 174.900 0.112 0.000 1.236 142 G CA -0.396 44.783 45.100 0.131 0.000 0.958 142 G HN -0.154 nan 8.290 nan 0.000 0.512 143 D N -0.705 119.761 120.400 0.110 0.000 2.449 143 D HA 0.059 4.699 4.640 0.000 0.000 0.236 143 D C 1.593 177.938 176.300 0.074 0.000 1.149 143 D CA 0.047 54.106 54.000 0.099 0.000 0.878 143 D CB 1.517 42.371 40.800 0.089 0.000 1.198 143 D HN 0.229 nan 8.370 nan 0.000 0.446 144 V N -1.807 118.151 119.914 0.073 0.000 3.649 144 V HA 0.197 4.317 4.120 0.000 0.000 0.275 144 V C 0.341 176.460 176.094 0.042 0.000 1.281 144 V CA 0.301 62.634 62.300 0.054 0.000 1.143 144 V CB -0.212 31.645 31.823 0.057 0.000 0.892 144 V HN 0.416 nan 8.190 nan 0.000 0.441 145 D N -0.849 119.578 120.400 0.045 0.000 2.972 145 D HA 0.112 4.752 4.640 0.000 0.000 0.294 145 D C -1.313 175.011 176.300 0.040 0.000 1.211 145 D CA -0.608 53.413 54.000 0.035 0.000 0.732 145 D CB 0.761 41.580 40.800 0.031 0.000 1.257 145 D HN 0.082 nan 8.370 nan 0.000 0.435 146 N N 2.330 121.049 118.700 0.032 0.000 2.411 146 N HA 0.112 4.852 4.740 0.000 0.000 0.265 146 N C -0.244 175.290 175.510 0.040 0.000 1.266 146 N CA 0.753 53.824 53.050 0.035 0.000 0.889 146 N CB 0.149 38.652 38.487 0.026 0.000 1.069 146 N HN 0.352 nan 8.380 nan 0.000 0.476 150 R N 1.469 122.036 120.500 0.111 0.000 2.734 150 R HA 0.207 4.547 4.340 0.000 0.000 0.266 150 R C 0.462 176.865 176.300 0.173 0.000 1.044 150 R CA -0.249 55.943 56.100 0.152 0.000 1.128 150 R CB 0.159 30.568 30.300 0.182 0.000 1.010 150 R HN 0.484 nan 8.270 nan 0.000 0.461 151 L N 4.208 125.563 121.223 0.221 0.000 2.506 151 L HA 0.232 4.572 4.340 0.000 0.000 0.199 151 L C -1.038 176.025 176.870 0.321 0.000 1.178 151 L CA -0.525 54.464 54.840 0.248 0.000 0.868 151 L CB -0.361 41.881 42.059 0.304 0.000 1.451 151 L HN 0.668 nan 8.230 nan 0.000 0.526 152 P HA -0.241 nan 4.420 nan 0.000 0.264 152 P C -0.541 176.832 177.300 0.122 0.000 1.293 152 P CA 0.519 63.468 63.100 -0.251 0.000 0.763 152 P CB -1.108 30.301 31.700 -0.485 0.000 1.152 153 F N -3.015 117.124 119.950 0.315 0.000 2.807 153 F HA -0.138 4.389 4.527 0.000 0.000 0.297 153 F C -1.668 174.353 175.800 0.368 0.000 1.024 153 F CA -0.763 57.424 58.000 0.311 0.000 1.008 153 F CB -2.735 36.414 39.000 0.247 0.000 1.142 153 F HN 0.211 nan 8.300 nan 0.000 0.829 154 P HA 0.299 nan 4.420 nan 0.000 0.277 154 P C -0.067 177.295 177.300 0.103 0.000 1.240 154 P CA -0.513 62.656 63.100 0.116 0.000 0.798 154 P CB 1.772 33.493 31.700 0.034 0.000 0.979 155 L N 3.086 124.264 121.223 -0.075 0.000 2.410 155 L HA 0.182 4.522 4.340 0.000 0.000 0.273 155 L C 0.278 176.944 176.870 -0.340 0.000 1.144 155 L CA 0.740 55.222 54.840 -0.596 0.000 0.863 155 L CB -0.312 41.411 42.059 -0.559 0.000 1.140 155 L HN 0.260 nan 8.230 nan 0.000 0.463 156 K N 4.441 124.625 120.400 -0.360 0.000 2.166 156 K HA 0.502 4.822 4.320 0.000 0.000 0.245 156 K C -1.081 175.408 176.600 -0.186 0.000 0.967 156 K CA -0.773 55.411 56.287 -0.172 0.000 0.863 156 K CB 1.953 34.398 32.500 -0.093 0.000 1.107 156 K HN 0.764 nan 8.250 nan 0.000 0.436 157 Q N -0.595 119.179 119.800 -0.042 0.000 2.389 157 Q HA 0.715 5.055 4.340 0.000 0.000 0.277 157 Q C -1.500 174.609 176.000 0.181 0.000 1.082 157 Q CA -1.051 54.754 55.803 0.003 0.000 0.810 157 Q CB 2.379 31.218 28.738 0.169 0.000 1.374 157 Q HN 0.271 nan 8.270 nan 0.000 0.422 158 V N 1.002 121.042 119.914 0.210 0.000 2.891 158 V HA 0.419 4.539 4.120 0.000 0.000 0.304 158 V C -1.573 174.443 176.094 -0.130 0.000 1.171 158 V CA -0.718 61.645 62.300 0.105 0.000 0.943 158 V CB 2.271 34.094 31.823 0.001 0.000 1.037 158 V HN 0.842 nan 8.190 nan 0.000 0.427 159 K N 4.988 125.030 120.400 -0.596 0.000 2.312 159 K HA 0.648 4.968 4.320 0.000 0.000 0.287 159 K C -0.776 175.538 176.600 -0.477 0.000 1.062 159 K CA -0.328 55.339 56.287 -1.033 0.000 0.934 159 K CB 1.164 32.860 32.500 -1.340 0.000 1.027 159 K HN 0.753 nan 8.250 nan 0.000 0.478 160 V N 2.315 122.004 119.914 -0.375 0.000 2.604 160 V HA 0.606 4.726 4.120 0.000 0.000 0.305 160 V C -2.534 173.444 176.094 -0.194 0.000 1.043 160 V CA -2.511 59.656 62.300 -0.221 0.000 0.888 160 V CB 1.327 33.059 31.823 -0.151 0.000 0.995 160 V HN 0.742 nan 8.190 nan 0.000 0.429 161 P HA 0.377 nan 4.420 nan 0.000 0.282 161 P C -0.497 176.747 177.300 -0.095 0.000 1.262 161 P CA -0.183 62.852 63.100 -0.107 0.000 0.773 161 P CB 1.265 32.915 31.700 -0.082 0.000 0.879 162 I N 4.731 125.251 120.570 -0.084 0.000 2.519 162 I HA 0.244 4.414 4.170 0.000 0.000 0.287 162 I C 0.967 177.056 176.117 -0.047 0.000 1.047 162 I CA 0.069 61.325 61.300 -0.074 0.000 1.381 162 I CB 0.463 38.437 38.000 -0.043 0.000 1.417 162 I HN 0.308 nan 8.210 nan 0.000 0.540 163 M N 4.465 124.037 119.600 -0.047 0.000 2.591 163 M HA 0.437 4.917 4.480 0.000 0.000 0.306 163 M C -0.286 175.983 176.300 -0.052 0.000 1.190 163 M CA -0.888 54.382 55.300 -0.051 0.000 0.889 163 M CB 1.921 34.486 32.600 -0.058 0.000 1.728 163 M HN 0.399 nan 8.290 nan 0.000 0.458 164 E N 1.008 121.160 120.200 -0.079 0.000 2.415 164 E HA 0.009 4.359 4.350 0.000 0.000 0.262 164 E C 0.439 176.985 176.600 -0.090 0.000 1.038 164 E CA 0.020 56.380 56.400 -0.066 0.000 0.921 164 E CB 0.788 30.438 29.700 -0.085 0.000 0.950 164 E HN 0.529 nan 8.360 nan 0.000 0.438 165 N N 1.766 120.467 118.700 0.002 0.000 2.061 165 N HA -0.238 4.502 4.740 0.000 0.000 0.193 165 N C 1.657 177.175 175.510 0.013 0.000 1.030 165 N CA 1.558 54.617 53.050 0.015 0.000 0.856 165 N CB -0.226 38.296 38.487 0.059 0.000 1.023 165 N HN 0.577 nan 8.380 nan 0.000 0.424 166 H N -0.319 118.767 119.070 0.027 0.000 2.456 166 H HA -0.020 4.536 4.556 0.000 0.000 0.296 166 H C 1.540 176.890 175.328 0.035 0.000 1.079 166 H CA 0.847 56.913 56.048 0.030 0.000 1.322 166 H CB -0.200 29.578 29.762 0.027 0.000 1.388 166 H HN 0.161 nan 8.280 nan 0.000 0.538 167 I N 1.058 121.277 120.570 -0.586 0.000 2.353 167 I HA -0.186 3.984 4.170 0.000 0.000 0.248 167 I C 2.716 178.773 176.117 -0.101 0.000 1.119 167 I CA 0.411 61.498 61.300 -0.355 0.000 1.417 167 I CB -1.085 36.702 38.000 -0.355 0.000 1.078 167 I HN 0.356 nan 8.210 nan 0.000 0.421 168 c N 0.439 119.004 118.600 -0.059 0.000 2.466 168 c HA -0.133 4.437 4.570 0.000 0.000 0.278 168 c C 2.611 176.780 174.090 0.131 0.000 1.288 168 c CA 0.742 57.102 56.329 0.050 0.000 1.722 168 c CB -0.737 41.783 42.510 0.016 0.000 2.017 168 c HN 0.506 nan 8.230 nan 0.000 0.488 169 D N 1.007 121.448 120.400 0.069 0.000 2.104 169 D HA -0.128 4.512 4.640 0.000 0.000 0.194 169 D C 2.151 178.533 176.300 0.138 0.000 0.994 169 D CA 1.841 55.899 54.000 0.097 0.000 0.830 169 D CB -0.134 40.714 40.800 0.079 0.000 0.959 169 D HN 0.393 nan 8.370 nan 0.000 0.452 170 A N 0.424 123.306 122.820 0.103 0.000 1.883 170 A HA -0.218 4.102 4.320 0.000 0.000 0.217 170 A C 2.151 179.785 177.584 0.083 0.000 1.186 170 A CA 1.750 53.841 52.037 0.089 0.000 0.624 170 A CB -0.556 18.488 19.000 0.074 0.000 0.822 170 A HN 0.216 nan 8.150 nan 0.000 0.444 171 K N -1.784 118.661 120.400 0.076 0.000 2.103 171 K HA -0.169 4.151 4.320 0.000 0.000 0.207 171 K C 1.817 178.420 176.600 0.004 0.000 1.048 171 K CA 1.743 58.046 56.287 0.027 0.000 0.930 171 K CB -0.354 32.149 32.500 0.005 0.000 0.716 171 K HN 0.595 nan 8.250 nan 0.000 0.444 172 Y N 1.157 121.459 120.300 0.002 0.000 2.159 172 Y HA -0.157 4.393 4.550 0.000 0.000 0.263 172 Y C 0.871 176.792 175.900 0.034 0.000 1.082 172 Y CA 0.800 58.913 58.100 0.021 0.000 1.072 172 Y CB -0.385 38.100 38.460 0.042 0.000 1.003 172 Y HN -0.314 nan 8.280 nan 0.000 0.474 173 V N 1.623 121.557 119.914 0.034 0.000 4.079 173 V HA -0.302 3.818 4.120 0.000 0.000 0.492 173 V C 0.074 176.193 176.094 0.041 0.000 0.683 173 V CA 0.461 62.780 62.300 0.031 0.000 1.948 173 V CB -1.031 30.809 31.823 0.028 0.000 2.331 173 V HN 0.360 nan 8.190 nan 0.000 0.505 174 R N 4.203 124.726 120.500 0.038 0.000 2.484 174 R HA 0.287 4.627 4.340 0.000 0.000 0.293 174 R C 0.979 177.307 176.300 0.047 0.000 1.023 174 R CA 0.529 56.656 56.100 0.044 0.000 1.037 174 R CB 0.318 30.640 30.300 0.037 0.000 0.951 174 R HN 0.686 nan 8.270 nan 0.000 0.418 175 I N 2.910 123.518 120.570 0.063 0.000 2.900 175 I HA 0.012 4.182 4.170 0.000 0.000 0.251 175 I C 0.031 176.193 176.117 0.076 0.000 1.102 175 I CA 0.118 61.466 61.300 0.079 0.000 1.457 175 I CB 0.269 38.342 38.000 0.121 0.000 1.285 175 I HN 0.262 nan 8.210 nan 0.000 0.459 176 V N 4.495 124.412 119.914 0.005 0.000 2.387 176 V HA 0.144 4.264 4.120 0.000 0.000 0.260 176 V C 0.519 176.627 176.094 0.024 0.000 1.054 176 V CA -0.115 62.169 62.300 -0.027 0.000 0.967 176 V CB -0.308 31.451 31.823 -0.108 0.000 1.036 176 V HN 0.243 nan 8.190 nan 0.000 0.481 177 R N 2.725 123.253 120.500 0.047 0.000 2.580 177 R HA 0.230 4.570 4.340 0.000 0.000 0.267 177 R C 0.545 176.841 176.300 -0.007 0.000 1.125 177 R CA -0.820 55.291 56.100 0.017 0.000 1.188 177 R CB 0.555 30.857 30.300 0.003 0.000 1.155 177 R HN 0.522 nan 8.270 nan 0.000 0.586 178 D N 0.915 121.300 120.400 -0.026 0.000 2.178 178 D HA -0.138 4.502 4.640 0.000 0.000 0.202 178 D C 0.994 177.210 176.300 -0.140 0.000 0.974 178 D CA 1.314 55.303 54.000 -0.018 0.000 0.841 178 D CB -0.222 40.616 40.800 0.063 0.000 0.953 178 D HN 0.562 nan 8.370 nan 0.000 0.478 179 D N -0.348 119.796 120.400 -0.427 0.000 2.323 179 D HA -0.065 4.575 4.640 0.000 0.000 0.239 179 D C 0.502 176.706 176.300 -0.161 0.000 1.129 179 D CA 0.085 53.649 54.000 -0.727 0.000 0.865 179 D CB -0.121 40.011 40.800 -1.113 0.000 0.913 179 D HN 0.199 nan 8.370 nan 0.000 0.517 180 M N 0.194 119.761 119.600 -0.055 0.000 2.777 180 M HA 0.546 5.026 4.480 0.000 0.000 0.307 180 M C -0.831 175.492 176.300 0.037 0.000 1.228 180 M CA -1.104 54.215 55.300 0.032 0.000 0.871 180 M CB 3.172 35.804 32.600 0.054 0.000 1.721 180 M HN -0.066 nan 8.290 nan 0.000 0.487 181 L N 0.999 122.251 121.223 0.049 0.000 2.466 181 L HA 0.819 5.159 4.340 0.000 0.000 0.258 181 L C -1.641 175.251 176.870 0.038 0.000 0.973 181 L CA -0.528 54.329 54.840 0.029 0.000 0.826 181 L CB 1.885 43.949 42.059 0.009 0.000 1.372 181 L HN 1.057 nan 8.230 nan 0.000 0.409 182 c N 2.727 121.324 118.600 -0.005 0.000 2.707 182 c HA 1.072 5.642 4.570 0.000 0.000 0.313 182 c C -0.173 173.898 174.090 -0.030 0.000 1.209 182 c CA 0.144 56.483 56.329 0.017 0.000 1.635 182 c CB 0.645 43.137 42.510 -0.030 0.000 2.206 182 c HN 1.299 nan 8.230 nan 0.000 0.485 183 A N 1.375 124.211 122.820 0.025 0.000 2.586 183 A HA 1.033 5.353 4.320 0.000 0.000 0.291 183 A C -0.127 177.477 177.584 0.033 0.000 1.062 183 A CA 0.469 52.481 52.037 -0.042 0.000 0.666 183 A CB 0.598 19.472 19.000 -0.211 0.000 1.281 183 A HN 3.272 nan 8.150 nan 0.000 0.421 184 G N -0.018 108.769 108.800 -0.022 0.000 2.612 184 G HA2 0.350 4.310 3.960 0.000 0.000 0.686 184 G HA3 0.350 4.310 3.960 0.000 0.000 0.686 184 G C -0.774 174.112 174.900 -0.023 0.000 1.274 184 G CA 0.093 45.185 45.100 -0.013 0.000 0.849 184 G HN 2.203 nan 8.290 nan 0.000 0.595 185 N N -3.170 115.512 118.700 -0.029 0.000 3.506 185 N HA 0.584 5.324 4.740 0.000 0.000 0.331 185 N C 1.096 176.588 175.510 -0.031 0.000 1.631 185 N CA -0.035 52.995 53.050 -0.033 0.000 0.786 185 N CB 0.706 39.170 38.487 -0.038 0.000 2.023 185 N HN 1.026 nan 8.380 nan 0.000 0.621 186 T N -2.274 112.261 114.554 -0.032 0.000 3.163 186 T HA 0.163 4.513 4.350 0.000 0.000 0.260 186 T C 1.019 175.706 174.700 -0.022 0.000 1.156 186 T CA 0.494 62.577 62.100 -0.028 0.000 1.072 186 T CB -0.382 68.469 68.868 -0.029 0.000 0.937 186 T HN 0.421 nan 8.240 nan 0.000 0.528 187 R N -0.285 120.200 120.500 -0.024 0.000 2.513 187 R HA 0.322 4.662 4.340 0.000 0.000 0.245 187 R C 0.035 176.322 176.300 -0.022 0.000 0.908 187 R CA -0.230 55.858 56.100 -0.020 0.000 1.023 187 R CB 0.931 31.219 30.300 -0.021 0.000 1.338 187 R HN 0.231 nan 8.270 nan 0.000 0.575 188 R N 0.961 121.443 120.500 -0.030 0.000 2.514 188 R HA 0.378 4.718 4.340 0.000 0.000 0.296 188 R C -1.658 174.629 176.300 -0.022 0.000 1.012 188 R CA -0.657 55.422 56.100 -0.035 0.000 0.897 188 R CB 1.919 32.178 30.300 -0.068 0.000 1.184 188 R HN -0.142 nan 8.270 nan 0.000 0.440 189 D N 0.562 120.958 120.400 -0.007 0.000 2.798 189 D HA 0.117 4.757 4.640 0.000 0.000 0.265 189 D C -1.015 175.295 176.300 0.018 0.000 1.223 189 D CA -0.301 53.708 54.000 0.016 0.000 0.743 189 D CB 1.628 42.430 40.800 0.003 0.000 1.276 189 D HN 0.396 nan 8.370 nan 0.000 0.421 190 S N -0.189 115.526 115.700 0.024 0.000 2.669 190 S HA 0.804 5.274 4.470 0.000 0.000 0.270 190 S C -0.005 174.586 174.600 -0.015 0.000 1.225 190 S CA -0.532 57.669 58.200 0.001 0.000 0.991 190 S CB 1.597 64.786 63.200 -0.019 0.000 0.987 190 S HN 0.708 nan 8.310 nan 0.000 0.552 191 c N -0.198 118.406 118.600 0.006 0.000 3.316 191 c HA 0.529 5.099 4.570 0.000 0.000 0.360 191 c C -1.306 172.819 174.090 0.058 0.000 1.560 191 c CA -0.547 55.797 56.329 0.026 0.000 1.229 191 c CB 1.077 43.608 42.510 0.036 0.000 1.823 191 c HN 0.984 nan 8.230 nan 0.000 0.440 192 Q N 0.915 120.760 119.800 0.076 0.000 2.320 192 Q HA 0.393 4.733 4.340 0.000 0.000 0.311 192 Q C 0.956 177.039 176.000 0.140 0.000 1.083 192 Q CA 2.047 57.915 55.803 0.109 0.000 1.001 192 Q CB -0.141 28.659 28.738 0.103 0.000 1.074 192 Q HN 1.459 nan 8.270 nan 0.000 0.379 193 G N 2.650 111.555 108.800 0.175 0.000 2.278 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.210 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.210 193 G C 0.504 175.570 174.900 0.277 0.000 1.000 193 G CA 0.062 45.313 45.100 0.252 0.000 0.635 193 G HN 0.603 nan 8.290 nan 0.000 0.495 194 D N 1.181 121.676 120.400 0.158 0.000 2.354 194 D HA 0.207 4.847 4.640 0.000 0.000 0.209 194 D C 1.234 177.577 176.300 0.072 0.000 1.015 194 D CA 0.599 54.665 54.000 0.110 0.000 0.867 194 D CB 0.244 41.068 40.800 0.041 0.000 0.933 194 D HN 0.337 nan 8.370 nan 0.000 0.520 195 S N -0.404 115.344 115.700 0.080 0.000 2.561 195 S HA 0.250 4.720 4.470 0.000 0.000 0.294 195 S C 1.585 176.166 174.600 -0.032 0.000 1.294 195 S CA 0.880 59.115 58.200 0.058 0.000 1.055 195 S CB 0.902 64.205 63.200 0.171 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 2.214 110.982 108.800 -0.054 0.000 2.267 196 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 196 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 196 G C 0.525 175.418 174.900 -0.012 0.000 0.998 196 G CA 0.153 45.206 45.100 -0.079 0.000 0.620 196 G HN 1.146 nan 8.290 nan 0.000 0.529 197 G N 0.924 109.733 108.800 0.016 0.000 2.683 197 G HA2 0.524 4.484 3.960 0.000 0.000 0.260 197 G HA3 0.524 4.484 3.960 0.000 0.000 0.260 197 G C -2.062 172.873 174.900 0.058 0.000 1.238 197 G CA 0.086 45.211 45.100 0.042 0.000 0.934 197 G HN 0.488 nan 8.290 nan 0.000 0.534 198 P HA 0.396 nan 4.420 nan 0.000 0.296 198 P C -1.355 175.950 177.300 0.009 0.000 1.310 198 P CA -0.750 62.374 63.100 0.040 0.000 0.900 198 P CB 2.264 33.995 31.700 0.052 0.000 1.111 199 L N 4.769 125.974 121.223 -0.029 0.000 2.319 199 L HA 0.500 4.840 4.340 0.000 0.000 0.281 199 L C -0.802 175.988 176.870 -0.132 0.000 1.005 199 L CA -0.795 53.961 54.840 -0.139 0.000 0.828 199 L CB 1.060 42.885 42.059 -0.391 0.000 1.227 199 L HN 0.232 nan 8.230 nan 0.000 0.415 200 V N 1.750 121.662 119.914 -0.004 0.000 2.769 200 V HA 0.827 4.947 4.120 0.000 0.000 0.312 200 V C -0.550 175.788 176.094 0.406 0.000 1.061 200 V CA -0.663 61.736 62.300 0.165 0.000 0.931 200 V CB 1.406 33.411 31.823 0.303 0.000 1.010 200 V HN 0.850 nan 8.190 nan 0.000 0.433 201 c N 2.944 121.780 118.600 0.393 0.000 2.482 201 c HA 0.580 5.150 4.570 0.000 0.000 0.317 201 c C -0.082 174.113 174.090 0.176 0.000 1.197 201 c CA -0.897 55.641 56.329 0.349 0.000 1.432 201 c CB 1.247 43.887 42.510 0.218 0.000 2.062 201 c HN 1.055 nan 8.230 nan 0.000 0.471 202 K N 2.203 122.432 120.400 -0.286 0.000 2.292 202 K HA 0.511 4.831 4.320 0.000 0.000 0.290 202 K C -0.990 175.467 176.600 -0.238 0.000 1.083 202 K CA 0.031 55.905 56.287 -0.689 0.000 0.918 202 K CB 0.324 32.108 32.500 -1.192 0.000 1.089 202 K HN 0.619 nan 8.250 nan 0.000 0.473 203 V N 5.161 125.001 119.914 -0.124 0.000 2.409 203 V HA 0.166 4.286 4.120 0.000 0.000 0.291 203 V C 0.091 176.143 176.094 -0.070 0.000 1.020 203 V CA -0.880 61.388 62.300 -0.055 0.000 0.848 203 V CB 1.161 32.983 31.823 -0.002 0.000 0.990 203 V HN 1.056 nan 8.190 nan 0.000 0.430 204 N N 3.617 122.277 118.700 -0.066 0.000 2.735 204 N HA -0.224 4.516 4.740 0.000 0.000 0.248 204 N C 1.042 176.516 175.510 -0.061 0.000 1.083 204 N CA 0.415 53.433 53.050 -0.053 0.000 0.703 204 N CB -0.688 37.775 38.487 -0.040 0.000 1.005 204 N HN 1.436 nan 8.380 nan 0.000 0.550 205 G N -0.673 108.068 108.800 -0.099 0.000 2.153 205 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 205 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 205 G C 0.120 174.952 174.900 -0.113 0.000 0.994 205 G CA 0.913 45.947 45.100 -0.110 0.000 0.698 205 G HN 0.888 nan 8.290 nan 0.000 0.521 206 T N -3.280 111.196 114.554 -0.130 0.000 2.912 206 T HA 0.556 4.906 4.350 0.000 0.000 0.299 206 T C -0.464 174.198 174.700 -0.062 0.000 1.052 206 T CA -0.944 61.132 62.100 -0.040 0.000 0.996 206 T CB 1.582 70.472 68.868 0.036 0.000 1.070 206 T HN 0.389 nan 8.240 nan 0.000 0.465 207 W N 2.183 123.575 121.300 0.152 0.000 2.322 207 W HA 0.629 5.289 4.660 0.000 0.000 0.307 207 W C -0.352 176.184 176.519 0.028 0.000 1.220 207 W CA -0.875 56.560 57.345 0.150 0.000 1.210 207 W CB 0.741 30.371 29.460 0.283 0.000 1.223 207 W HN 0.466 nan 8.180 nan 0.000 0.511 208 L N 2.810 124.201 121.223 0.279 0.000 2.365 208 L HA 0.350 4.690 4.340 0.000 0.000 0.273 208 L C 0.013 176.937 176.870 0.090 0.000 1.000 208 L CA -1.238 53.711 54.840 0.182 0.000 0.819 208 L CB 1.868 44.112 42.059 0.308 0.000 1.284 208 L HN 0.330 nan 8.230 nan 0.000 0.418 209 Q N 1.527 121.307 119.800 -0.032 0.000 2.344 209 Q HA 0.279 4.619 4.340 0.000 0.000 0.253 209 Q C 0.564 176.491 176.000 -0.122 0.000 1.050 209 Q CA -0.077 55.658 55.803 -0.114 0.000 0.912 209 Q CB 1.508 30.154 28.738 -0.152 0.000 1.258 209 Q HN 0.863 nan 8.270 nan 0.000 0.443 210 A N 3.420 126.015 122.820 -0.375 0.000 1.970 210 A HA 0.253 4.573 4.320 0.000 0.000 0.216 210 A C 0.810 178.212 177.584 -0.304 0.000 1.170 210 A CA 1.176 52.784 52.037 -0.715 0.000 0.645 210 A CB 0.193 18.241 19.000 -1.588 0.000 0.816 210 A HN 0.737 nan 8.150 nan 0.000 0.447 211 G N -2.497 106.175 108.800 -0.213 0.000 2.687 211 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 211 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 211 G C -1.716 173.227 174.900 0.072 0.000 1.420 211 G CA -0.233 44.842 45.100 -0.042 0.000 0.796 211 G HN 0.340 nan 8.290 nan 0.000 0.485 212 V N 0.494 120.511 119.914 0.170 0.000 2.487 212 V HA 0.356 4.476 4.120 0.000 0.000 0.298 212 V C 0.295 176.500 176.094 0.186 0.000 1.028 212 V CA -0.747 61.642 62.300 0.148 0.000 0.860 212 V CB 1.611 33.475 31.823 0.069 0.000 0.991 212 V HN 0.637 nan 8.190 nan 0.000 0.427 213 V N 4.078 124.069 119.914 0.128 0.000 2.506 213 V HA 0.017 4.137 4.120 0.000 0.000 0.296 213 V C 1.172 177.220 176.094 -0.076 0.000 1.004 213 V CA 1.382 63.588 62.300 -0.158 0.000 1.150 213 V CB 0.569 32.343 31.823 -0.081 0.000 0.911 213 V HN 1.093 nan 8.190 nan 0.000 0.476 214 S N 5.205 120.813 115.700 -0.153 0.000 2.942 214 S HA 0.348 4.818 4.470 0.000 0.000 0.220 214 S C 0.047 174.786 174.600 0.232 0.000 0.945 214 S CA 0.194 58.488 58.200 0.157 0.000 0.851 214 S CB 0.508 63.856 63.200 0.246 0.000 0.820 214 S HN 0.899 nan 8.310 nan 0.000 0.624 215 W N -0.330 120.864 121.300 -0.176 0.000 2.826 215 W HA 0.610 5.270 4.660 -0.000 0.000 0.410 215 W C -0.574 175.874 176.519 -0.119 0.000 1.128 215 W CA -0.409 56.843 57.345 -0.155 0.000 1.176 215 W CB 0.241 29.605 29.460 -0.160 0.000 1.475 215 W HN 0.603 nan 8.180 nan 0.000 0.588 216 G N 0.081 108.935 108.800 0.090 0.000 2.368 216 G HA2 0.345 4.305 3.960 0.000 0.000 0.293 216 G HA3 0.345 4.305 3.960 0.000 0.000 0.293 216 G C -2.096 172.956 174.900 0.253 0.000 1.467 216 G CA -0.810 44.251 45.100 -0.066 0.000 0.804 216 G HN 0.761 nan 8.290 nan 0.000 0.535 220 c N 1.032 119.638 118.600 0.010 0.000 2.975 220 c HA 0.794 5.364 4.570 0.000 0.000 0.234 220 c C -0.366 173.719 174.090 -0.009 0.000 1.666 220 c CA -0.640 55.689 56.329 0.000 0.000 1.534 220 c CB -1.176 41.340 42.510 0.010 0.000 2.642 220 c HN 0.581 nan 8.230 nan 0.000 0.516 221 Q N 1.086 120.860 119.800 -0.043 0.000 2.898 221 Q HA 0.152 4.492 4.340 0.000 0.000 0.228 221 Q C -3.024 172.927 176.000 -0.081 0.000 1.012 221 Q CA -0.641 55.128 55.803 -0.056 0.000 0.972 221 Q CB 1.011 29.713 28.738 -0.059 0.000 2.038 221 Q HN 0.137 nan 8.270 nan 0.000 0.497 222 P HA -0.017 nan 4.420 nan 0.000 0.262 222 P C 0.014 177.240 177.300 -0.124 0.000 1.182 222 P CA 0.452 63.504 63.100 -0.080 0.000 0.761 222 P CB 0.328 31.992 31.700 -0.059 0.000 0.795 223 N N 1.515 120.138 118.700 -0.127 0.000 2.741 223 N HA -0.168 4.572 4.740 0.000 0.000 0.250 223 N C -0.419 174.874 175.510 -0.361 0.000 1.115 223 N CA 0.817 53.762 53.050 -0.176 0.000 0.724 223 N CB -0.797 37.602 38.487 -0.147 0.000 1.090 223 N HN 0.572 nan 8.380 nan 0.000 0.558 224 R N -0.700 119.593 120.500 -0.344 0.000 2.627 224 R HA 0.239 4.579 4.340 0.000 0.000 0.251 224 R C -2.521 173.692 176.300 -0.146 0.000 1.524 224 R CA -0.993 54.758 56.100 -0.581 0.000 1.606 224 R CB 1.104 31.112 30.300 -0.486 0.000 1.396 224 R HN 0.125 nan 8.270 nan 0.000 0.724 225 P HA 0.025 nan 4.420 nan 0.000 0.269 225 P C 0.530 177.863 177.300 0.055 0.000 1.215 225 P CA 0.057 63.189 63.100 0.052 0.000 0.780 225 P CB 0.846 32.579 31.700 0.055 0.000 0.898 226 G N 2.137 110.940 108.800 0.005 0.000 2.432 226 G HA2 0.343 4.304 3.960 0.000 0.000 0.239 226 G HA3 0.343 4.304 3.960 0.000 0.000 0.239 226 G C -0.181 174.615 174.900 -0.173 0.000 1.291 226 G CA -0.342 44.691 45.100 -0.112 0.000 0.863 226 G HN 0.361 nan 8.290 nan 0.000 0.560 227 I N 1.225 121.464 120.570 -0.551 0.000 2.460 227 I HA 0.449 4.619 4.170 0.000 0.000 0.298 227 I C -0.765 175.068 176.117 -0.473 0.000 0.989 227 I CA -1.322 59.643 61.300 -0.558 0.000 1.173 227 I CB 1.279 38.523 38.000 -1.260 0.000 1.338 227 I HN 0.356 nan 8.210 nan 0.000 0.456 228 Y N 1.818 122.008 120.300 -0.183 0.000 2.545 228 Y HA 0.407 4.957 4.550 0.000 0.000 0.348 228 Y C 0.602 176.497 175.900 -0.009 0.000 1.002 228 Y CA -1.007 57.051 58.100 -0.070 0.000 1.039 228 Y CB 1.523 39.936 38.460 -0.078 0.000 1.271 228 Y HN 0.409 nan 8.280 nan 0.000 0.467 229 T N 2.602 117.264 114.554 0.180 0.000 2.870 229 T HA 0.159 4.509 4.350 0.000 0.000 0.300 229 T C 0.174 174.971 174.700 0.160 0.000 0.989 229 T CA -0.486 61.700 62.100 0.144 0.000 1.139 229 T CB 0.139 69.054 68.868 0.078 0.000 0.920 229 T HN 0.417 nan 8.240 nan 0.000 0.537 230 R N 3.587 124.188 120.500 0.167 0.000 2.272 230 R HA 0.208 4.549 4.340 0.000 0.000 0.334 230 R C 1.008 177.462 176.300 0.257 0.000 1.117 230 R CA -0.292 55.909 56.100 0.168 0.000 0.966 230 R CB -0.065 30.320 30.300 0.143 0.000 1.049 230 R HN 0.529 nan 8.270 nan 0.000 0.477 231 V N 3.188 123.225 119.914 0.207 0.000 2.380 231 V HA -0.310 3.810 4.120 0.000 0.000 0.251 231 V C 2.379 178.628 176.094 0.257 0.000 1.063 231 V CA 2.453 64.894 62.300 0.234 0.000 1.055 231 V CB -0.813 31.098 31.823 0.147 0.000 0.657 231 V HN 0.939 nan 8.190 nan 0.000 0.455 232 T N -2.257 112.444 114.554 0.245 0.000 2.881 232 T HA -0.297 4.053 4.350 0.000 0.000 0.270 232 T C 1.812 176.606 174.700 0.157 0.000 1.068 232 T CA 1.791 64.010 62.100 0.198 0.000 1.131 232 T CB -0.629 68.353 68.868 0.190 0.000 0.871 232 T HN 0.504 nan 8.240 nan 0.000 0.479 233 Y N 1.138 121.440 120.300 0.003 0.000 2.352 233 Y HA 0.056 4.606 4.550 0.000 0.000 0.292 233 Y C 0.988 176.661 175.900 -0.379 0.000 1.136 233 Y CA 0.437 58.406 58.100 -0.219 0.000 1.227 233 Y CB -0.085 38.163 38.460 -0.353 0.000 0.991 233 Y HN 0.296 nan 8.280 nan 0.000 0.545 234 Y N -1.262 119.225 120.300 0.311 0.000 2.584 234 Y HA 0.176 4.727 4.550 0.000 0.000 0.254 234 Y C 1.516 177.573 175.900 0.262 0.000 1.177 234 Y CA -0.402 57.888 58.100 0.317 0.000 1.216 234 Y CB -0.190 38.459 38.460 0.314 0.000 1.172 234 Y HN -0.004 nan 8.280 nan 0.000 0.529 235 L N -0.251 121.100 121.223 0.213 0.000 2.013 235 L HA -0.287 4.053 4.340 0.000 0.000 0.212 235 L C 1.733 178.628 176.870 0.041 0.000 1.073 235 L CA 1.564 56.427 54.840 0.038 0.000 0.753 235 L CB -0.244 41.849 42.059 0.057 0.000 0.890 235 L HN 0.208 nan 8.230 nan 0.000 0.432 236 D N -1.042 119.454 120.400 0.161 0.000 2.123 236 D HA -0.250 4.390 4.640 0.000 0.000 0.196 236 D C 1.654 178.090 176.300 0.227 0.000 0.992 236 D CA 1.189 55.301 54.000 0.186 0.000 0.833 236 D CB -0.315 40.575 40.800 0.150 0.000 0.954 236 D HN 0.433 nan 8.370 nan 0.000 0.455 237 W N 1.508 122.902 121.300 0.156 0.000 2.355 237 W HA -0.094 4.566 4.660 0.000 0.000 0.309 237 W C 2.115 178.744 176.519 0.184 0.000 1.206 237 W CA 1.133 58.588 57.345 0.184 0.000 1.284 237 W CB -0.485 29.179 29.460 0.340 0.000 1.145 237 W HN -0.115 nan 8.180 nan 0.000 0.502 238 I N -0.227 120.383 120.570 0.066 0.000 2.127 238 I HA -0.386 3.784 4.170 0.000 0.000 0.241 238 I C 2.304 178.262 176.117 -0.265 0.000 1.075 238 I CA 1.613 62.779 61.300 -0.222 0.000 1.334 238 I CB -1.014 36.895 38.000 -0.152 0.000 1.040 238 I HN -0.006 nan 8.210 nan 0.000 0.405 239 H N -0.407 118.608 119.070 -0.092 0.000 2.560 239 H HA -0.159 4.397 4.556 0.000 0.000 0.283 239 H C 1.909 177.105 175.328 -0.219 0.000 1.028 239 H CA 0.942 56.908 56.048 -0.138 0.000 1.221 239 H CB -0.647 29.078 29.762 -0.060 0.000 1.363 239 H HN 0.439 nan 8.280 nan 0.000 0.594 240 H N -0.608 118.278 119.070 -0.307 0.000 2.548 240 H HA -0.071 4.485 4.556 0.000 0.000 0.268 240 H C 0.605 175.431 175.328 -0.836 0.000 0.975 240 H CA 0.897 56.623 56.048 -0.537 0.000 1.195 240 H CB 0.389 29.760 29.762 -0.651 0.000 1.397 240 H HN 0.314 nan 8.280 nan 0.000 0.572 241 Y N -1.033 119.038 120.300 -0.380 0.000 2.736 241 Y HA 0.169 4.719 4.550 0.000 0.000 0.272 241 Y C 0.969 176.346 175.900 -0.872 0.000 1.118 241 Y CA -0.070 57.668 58.100 -0.603 0.000 1.248 241 Y CB 0.626 38.574 38.460 -0.852 0.000 1.437 241 Y HN -0.186 nan 8.280 nan 0.000 0.481 242 V N 3.808 123.283 119.914 -0.733 0.000 2.432 242 V HA 0.254 4.374 4.120 0.000 0.000 0.271 242 V C -2.309 173.623 176.094 -0.271 0.000 1.046 242 V CA -2.159 59.676 62.300 -0.776 0.000 0.945 242 V CB 0.665 32.118 31.823 -0.617 0.000 0.992 242 V HN -0.045 nan 8.190 nan 0.000 0.471 243 P HA 0.083 nan 4.420 nan 0.000 0.266 243 P C -0.078 177.254 177.300 0.054 0.000 1.195 243 P CA -0.019 63.068 63.100 -0.022 0.000 0.768 243 P CB 0.457 32.207 31.700 0.084 0.000 0.838 244 K N 0.000 120.376 120.400 -0.040 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 244 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543