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 1a6t_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPD LVKPGASVKI ScKASGYSFS TYYMHWVKQS HGKSLEWIGR DATA SEQUENCE VPDNGGTSFN QKFKGKAILT VDKSSSTAYM ELTSEDSAVY YcARRDDYYF DATA SEQUENCE DFWGQGTSLT VSSAKTTPPS VYPLAPVCGG TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSGLYTLSSS VTVTSSTWPS QTITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.542 176.600 -0.097 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 2 V N 2.794 122.565 119.914 -0.238 0.000 2.521 2 V HA 0.263 4.381 4.120 -0.003 0.000 0.286 2 V C 0.019 175.913 176.094 -0.334 0.000 1.034 2 V CA 0.921 62.960 62.300 -0.434 0.000 1.045 2 V CB 0.911 31.985 31.823 -1.248 0.000 0.974 2 V HN 0.307 nan 8.190 nan 0.000 0.480 3 Q N 4.396 124.111 119.800 -0.141 0.000 2.284 3 Q HA 0.580 4.918 4.340 -0.003 0.000 0.269 3 Q C -1.696 174.306 176.000 0.004 0.000 1.026 3 Q CA -0.546 55.225 55.803 -0.053 0.000 0.831 3 Q CB 1.917 30.638 28.738 -0.028 0.000 1.322 3 Q HN 0.726 nan 8.270 nan 0.000 0.419 4 L N 4.569 125.804 121.223 0.021 0.000 2.353 4 L HA 0.463 4.801 4.340 -0.003 0.000 0.270 4 L C -0.628 176.251 176.870 0.016 0.000 1.003 4 L CA -0.980 53.873 54.840 0.021 0.000 0.862 4 L CB 1.100 43.172 42.059 0.020 0.000 1.221 4 L HN 0.527 nan 8.230 nan 0.000 0.430 5 Q N 2.642 122.439 119.800 -0.005 0.000 2.340 5 Q HA 0.427 4.765 4.340 -0.003 0.000 0.259 5 Q C -0.831 175.171 176.000 0.003 0.000 0.964 5 Q CA -0.482 55.323 55.803 0.004 0.000 0.900 5 Q CB 2.179 30.914 28.738 -0.005 0.000 1.228 5 Q HN 0.597 nan 8.270 nan 0.000 0.449 6 Q N 1.179 120.996 119.800 0.029 0.000 2.249 6 Q HA 0.354 4.692 4.340 -0.003 0.000 0.226 6 Q C -0.103 175.925 176.000 0.048 0.000 0.983 6 Q CA -0.453 55.380 55.803 0.050 0.000 0.930 6 Q CB 1.135 29.922 28.738 0.082 0.000 1.193 6 Q HN 0.819 nan 8.270 nan 0.000 0.508 7 S N -0.397 115.343 115.700 0.066 0.000 2.600 7 S HA 0.422 4.890 4.470 -0.003 0.000 0.265 7 S C 0.465 175.091 174.600 0.044 0.000 1.325 7 S CA -0.679 57.552 58.200 0.051 0.000 1.002 7 S CB 0.665 63.903 63.200 0.064 0.000 0.921 7 S HN 0.717 nan 8.310 nan 0.000 0.554 8 G N 0.835 109.652 108.800 0.028 0.000 2.684 8 G HA2 0.431 4.389 3.960 -0.003 0.000 0.255 8 G HA3 0.431 4.389 3.960 -0.003 0.000 0.255 8 G C -2.381 172.531 174.900 0.020 0.000 1.219 8 G CA -1.265 43.844 45.100 0.016 0.000 0.901 8 G HN 0.648 nan 8.290 nan 0.000 0.548 9 P HA 0.191 nan 4.420 nan 0.000 0.269 9 P C -1.016 176.291 177.300 0.011 0.000 1.209 9 P CA 0.081 63.187 63.100 0.009 0.000 0.776 9 P CB 1.326 33.018 31.700 -0.014 0.000 0.876 10 D N 0.938 121.355 120.400 0.028 0.000 2.732 10 D HA 0.501 5.139 4.640 -0.003 0.000 0.229 10 D C -1.486 174.838 176.300 0.041 0.000 1.152 10 D CA -0.509 53.510 54.000 0.030 0.000 0.854 10 D CB 1.788 42.612 40.800 0.040 0.000 1.590 10 D HN 0.130 nan 8.370 nan 0.000 0.468 11 L N 3.445 124.695 121.223 0.045 0.000 2.349 11 L HA 0.689 5.027 4.340 -0.003 0.000 0.278 11 L C -1.361 175.561 176.870 0.086 0.000 0.996 11 L CA -0.590 54.296 54.840 0.077 0.000 0.825 11 L CB 1.433 43.546 42.059 0.089 0.000 1.243 11 L HN 0.232 nan 8.230 nan 0.000 0.412 12 V N 1.382 121.354 119.914 0.097 0.000 2.971 12 V HA 0.620 4.738 4.120 -0.003 0.000 0.309 12 V C -0.485 175.660 176.094 0.085 0.000 1.130 12 V CA -1.087 61.259 62.300 0.077 0.000 0.964 12 V CB 1.722 33.576 31.823 0.051 0.000 1.029 12 V HN 0.712 nan 8.190 nan 0.000 0.427 13 K N 2.487 122.926 120.400 0.065 0.000 2.237 13 K HA 0.445 4.763 4.320 -0.003 0.000 0.270 13 K C -2.536 174.090 176.600 0.043 0.000 1.015 13 K CA -1.431 54.889 56.287 0.054 0.000 0.949 13 K CB 0.799 33.322 32.500 0.037 0.000 0.976 13 K HN 0.510 nan 8.250 nan 0.000 0.472 14 P HA -0.125 nan 4.420 nan 0.000 0.266 14 P C 0.638 177.950 177.300 0.020 0.000 1.193 14 P CA 0.997 64.117 63.100 0.033 0.000 0.770 14 P CB 0.429 32.146 31.700 0.028 0.000 0.836 15 G N 0.313 109.123 108.800 0.016 0.000 2.267 15 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.257 15 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.257 15 G C 0.587 175.488 174.900 0.002 0.000 0.998 15 G CA 0.240 45.343 45.100 0.005 0.000 0.620 15 G HN 0.850 nan 8.290 nan 0.000 0.529 16 A N -0.210 122.615 122.820 0.007 0.000 2.260 16 A HA 0.895 5.213 4.320 -0.003 0.000 0.278 16 A C 0.859 178.438 177.584 -0.009 0.000 1.269 16 A CA 1.107 53.145 52.037 0.001 0.000 0.824 16 A CB 0.600 19.605 19.000 0.009 0.000 1.238 16 A HN 2.123 nan 8.150 nan 0.000 0.507 17 S N -2.043 113.647 115.700 -0.017 0.000 2.588 17 S HA 0.728 5.196 4.470 -0.003 0.000 0.275 17 S C -0.831 173.746 174.600 -0.038 0.000 1.130 17 S CA 0.042 58.221 58.200 -0.035 0.000 0.855 17 S CB 1.170 64.343 63.200 -0.045 0.000 1.116 17 S HN 2.087 nan 8.310 nan 0.000 0.472 18 V N -1.129 118.749 119.914 -0.060 0.000 3.049 18 V HA 0.766 4.884 4.120 -0.003 0.000 0.309 18 V C -1.027 175.014 176.094 -0.088 0.000 1.148 18 V CA -0.949 61.316 62.300 -0.058 0.000 0.990 18 V CB 1.736 33.531 31.823 -0.046 0.000 1.039 18 V HN 1.158 nan 8.190 nan 0.000 0.430 19 K N 3.763 124.128 120.400 -0.058 0.000 2.483 19 K HA 0.654 4.973 4.320 -0.003 0.000 0.256 19 K C -0.666 175.941 176.600 0.011 0.000 0.961 19 K CA -0.718 55.540 56.287 -0.048 0.000 0.873 19 K CB 1.493 33.971 32.500 -0.036 0.000 1.107 19 K HN 0.969 nan 8.250 nan 0.000 0.432 20 I N 1.358 121.906 120.570 -0.035 0.000 2.385 20 I HA 0.423 4.591 4.170 -0.003 0.000 0.294 20 I C -0.199 176.013 176.117 0.159 0.000 0.988 20 I CA -0.350 60.979 61.300 0.048 0.000 1.265 20 I CB 1.768 39.787 38.000 0.031 0.000 1.388 20 I HN 0.549 nan 8.210 nan 0.000 0.480 21 S N 5.836 121.643 115.700 0.178 0.000 2.593 21 S HA 0.577 5.045 4.470 -0.003 0.000 0.297 21 S C -0.523 174.150 174.600 0.122 0.000 1.112 21 S CA -0.705 57.548 58.200 0.088 0.000 1.043 21 S CB 1.611 64.790 63.200 -0.035 0.000 1.054 21 S HN 0.947 nan 8.310 nan 0.000 0.516 22 c N 3.602 122.226 118.600 0.039 0.000 2.814 22 c HA 0.615 5.183 4.570 -0.003 0.000 0.269 22 c C -0.350 173.677 174.090 -0.106 0.000 1.090 22 c CA -0.688 55.634 56.329 -0.013 0.000 1.492 22 c CB -0.999 41.449 42.510 -0.104 0.000 1.825 22 c HN 1.063 nan 8.230 nan 0.000 0.442 23 K N 3.990 124.319 120.400 -0.118 0.000 2.378 23 K HA 0.584 4.902 4.320 -0.003 0.000 0.288 23 K C 0.185 176.704 176.600 -0.135 0.000 1.057 23 K CA 0.378 56.564 56.287 -0.169 0.000 0.971 23 K CB 0.610 33.030 32.500 -0.132 0.000 0.975 23 K HN 0.810 nan 8.250 nan 0.000 0.475 24 A N 3.647 126.339 122.820 -0.214 0.000 2.303 24 A HA 0.668 4.986 4.320 -0.003 0.000 0.317 24 A C -0.710 176.754 177.584 -0.199 0.000 1.149 24 A CA -0.163 51.807 52.037 -0.112 0.000 0.822 24 A CB 0.625 19.622 19.000 -0.005 0.000 1.131 24 A HN 0.946 nan 8.150 nan 0.000 0.493 25 S N -0.339 115.304 115.700 -0.094 0.000 2.588 25 S HA 0.665 5.133 4.470 -0.003 0.000 0.269 25 S C 0.281 174.880 174.600 -0.001 0.000 1.157 25 S CA 0.213 58.341 58.200 -0.119 0.000 0.824 25 S CB 0.905 64.055 63.200 -0.083 0.000 1.126 25 S HN 2.632 nan 8.310 nan 0.000 0.464 26 G N 0.223 109.010 108.800 -0.021 0.000 2.143 26 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.249 26 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.249 26 G C -0.257 174.745 174.900 0.169 0.000 0.981 26 G CA 1.187 46.314 45.100 0.045 0.000 0.665 26 G HN 2.234 nan 8.290 nan 0.000 0.528 27 Y N -3.265 117.015 120.300 -0.033 0.000 2.818 27 Y HA 0.745 5.293 4.550 -0.003 0.000 0.341 27 Y C -0.187 175.779 175.900 0.110 0.000 1.283 27 Y CA -1.018 57.099 58.100 0.028 0.000 1.075 27 Y CB 0.399 38.852 38.460 -0.013 0.000 1.370 27 Y HN 0.446 nan 8.280 nan 0.000 0.448 28 S N 1.764 117.617 115.700 0.255 0.000 2.405 28 S HA 0.168 4.636 4.470 -0.003 0.000 0.291 28 S C 0.552 175.248 174.600 0.160 0.000 1.137 28 S CA -0.476 57.811 58.200 0.144 0.000 1.061 28 S CB -0.656 62.647 63.200 0.171 0.000 1.001 28 S HN 0.612 nan 8.310 nan 0.000 0.507 29 F N 4.900 124.706 119.950 -0.240 0.000 2.065 29 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 29 F C 2.404 178.272 175.800 0.113 0.000 1.112 29 F CA 2.343 60.230 58.000 -0.188 0.000 1.212 29 F CB -0.787 38.084 39.000 -0.215 0.000 0.975 29 F HN 0.661 nan 8.300 nan 0.000 0.476 30 S N -1.301 114.378 115.700 -0.036 0.000 2.595 30 S HA -0.118 4.350 4.470 -0.003 0.000 0.235 30 S C 1.509 176.067 174.600 -0.069 0.000 0.974 30 S CA 0.967 59.095 58.200 -0.119 0.000 0.942 30 S CB -1.406 61.797 63.200 0.006 0.000 0.766 30 S HN 0.588 nan 8.310 nan 0.000 0.536 31 T N -2.135 112.404 114.554 -0.024 0.000 3.086 31 T HA 0.318 4.666 4.350 -0.003 0.000 0.250 31 T C -0.274 174.153 174.700 -0.455 0.000 1.074 31 T CA -0.263 61.722 62.100 -0.192 0.000 0.988 31 T CB -0.465 68.267 68.868 -0.226 0.000 0.988 31 T HN 0.407 nan 8.240 nan 0.000 0.530 32 Y N 0.083 120.394 120.300 0.019 0.000 2.457 32 Y HA 0.513 5.061 4.550 -0.003 0.000 0.343 32 Y C -0.679 175.294 175.900 0.123 0.000 0.994 32 Y CA -2.084 56.025 58.100 0.015 0.000 1.031 32 Y CB 1.169 39.659 38.460 0.049 0.000 1.246 32 Y HN -0.031 nan 8.280 nan 0.000 0.449 33 Y N 2.552 122.948 120.300 0.161 0.000 2.359 33 Y HA 0.284 4.832 4.550 -0.003 0.000 0.330 33 Y C 0.205 176.235 175.900 0.217 0.000 1.143 33 Y CA -1.351 56.835 58.100 0.144 0.000 1.318 33 Y CB 0.817 39.409 38.460 0.219 0.000 1.234 33 Y HN 0.521 nan 8.280 nan 0.000 0.522 34 M N 3.860 123.621 119.600 0.269 0.000 2.088 34 M HA 0.309 4.787 4.480 -0.003 0.000 0.346 34 M C -1.379 175.009 176.300 0.147 0.000 1.111 34 M CA -0.197 55.198 55.300 0.157 0.000 1.017 34 M CB 0.128 32.778 32.600 0.084 0.000 1.568 34 M HN 0.511 nan 8.290 nan 0.000 0.445 35 H N 2.767 121.774 119.070 -0.104 0.000 2.502 35 H HA 0.571 5.126 4.556 -0.003 0.000 0.338 35 H C -1.610 173.513 175.328 -0.342 0.000 1.155 35 H CA 0.046 56.084 56.048 -0.017 0.000 1.237 35 H CB 0.949 30.815 29.762 0.174 0.000 1.534 35 H HN 0.714 nan 8.280 nan 0.000 0.523 36 W N 1.746 123.011 121.300 -0.057 0.000 2.538 36 W HA 0.565 5.223 4.660 -0.003 0.000 0.322 36 W C -1.019 175.425 176.519 -0.126 0.000 1.028 36 W CA -0.514 56.764 57.345 -0.112 0.000 1.228 36 W CB 1.351 30.718 29.460 -0.154 0.000 1.356 36 W HN 0.228 nan 8.180 nan 0.000 0.452 37 V N 3.310 123.346 119.914 0.203 0.000 2.815 37 V HA 0.532 4.650 4.120 -0.003 0.000 0.314 37 V C -0.367 175.904 176.094 0.295 0.000 1.064 37 V CA -1.463 60.975 62.300 0.230 0.000 0.952 37 V CB 1.983 33.956 31.823 0.250 0.000 1.020 37 V HN 0.378 nan 8.190 nan 0.000 0.439 38 K N 2.430 122.945 120.400 0.192 0.000 2.345 38 K HA 0.542 4.860 4.320 -0.003 0.000 0.255 38 K C -1.112 175.513 176.600 0.041 0.000 0.934 38 K CA -0.590 55.720 56.287 0.039 0.000 0.801 38 K CB 1.848 34.357 32.500 0.016 0.000 1.137 38 K HN 0.757 nan 8.250 nan 0.000 0.424 39 Q N 2.518 122.257 119.800 -0.101 0.000 2.401 39 Q HA 0.242 4.580 4.340 -0.003 0.000 0.260 39 Q C -1.354 174.509 176.000 -0.228 0.000 1.034 39 Q CA -0.425 55.348 55.803 -0.050 0.000 0.737 39 Q CB 1.602 30.404 28.738 0.107 0.000 1.227 39 Q HN 0.537 nan 8.270 nan 0.000 0.488 40 S N 2.921 118.545 115.700 -0.126 0.000 2.481 40 S HA 0.103 4.571 4.470 -0.003 0.000 0.276 40 S C -0.806 173.735 174.600 -0.098 0.000 1.247 40 S CA -0.298 57.829 58.200 -0.121 0.000 1.053 40 S CB 0.010 63.222 63.200 0.021 0.000 0.925 40 S HN 0.604 nan 8.310 nan 0.000 0.491 41 H N 2.011 121.083 119.070 0.002 0.000 3.221 41 H HA 0.066 4.620 4.556 -0.003 0.000 0.272 41 H C 1.614 176.962 175.328 0.034 0.000 0.865 41 H CA 1.483 57.542 56.048 0.018 0.000 1.419 41 H CB -0.286 29.490 29.762 0.024 0.000 1.377 41 H HN 0.990 nan 8.280 nan 0.000 0.535 42 G N 2.030 110.895 108.800 0.109 0.000 2.347 42 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.247 42 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.247 42 G C 0.678 175.615 174.900 0.063 0.000 1.037 42 G CA 0.447 45.598 45.100 0.084 0.000 0.622 42 G HN 0.519 nan 8.290 nan 0.000 0.521 43 K N 0.722 121.157 120.400 0.059 0.000 2.488 43 K HA 0.659 4.977 4.320 -0.003 0.000 0.255 43 K C 0.789 177.421 176.600 0.054 0.000 1.036 43 K CA 0.050 56.371 56.287 0.058 0.000 0.990 43 K CB 0.372 32.912 32.500 0.066 0.000 1.304 43 K HN 0.242 nan 8.250 nan 0.000 0.505 44 S N -0.636 115.106 115.700 0.070 0.000 2.671 44 S HA 0.404 4.872 4.470 -0.003 0.000 0.272 44 S C -0.007 174.655 174.600 0.103 0.000 1.174 44 S CA -0.725 57.523 58.200 0.080 0.000 1.004 44 S CB 0.259 63.513 63.200 0.089 0.000 1.077 44 S HN 0.326 nan 8.310 nan 0.000 0.553 45 L N 1.595 122.897 121.223 0.131 0.000 2.395 45 L HA 0.534 4.872 4.340 -0.003 0.000 0.269 45 L C 0.340 177.346 176.870 0.225 0.000 1.133 45 L CA 0.028 54.978 54.840 0.184 0.000 0.812 45 L CB 0.784 42.970 42.059 0.213 0.000 1.125 45 L HN 0.655 nan 8.230 nan 0.000 0.452 46 E N 1.522 121.874 120.200 0.254 0.000 2.274 46 E HA 0.126 4.474 4.350 -0.003 0.000 0.269 46 E C -1.765 175.022 176.600 0.311 0.000 0.891 46 E CA -0.745 55.839 56.400 0.306 0.000 0.784 46 E CB 1.462 31.351 29.700 0.315 0.000 1.225 46 E HN 0.473 nan 8.360 nan 0.000 0.412 47 W N 6.688 128.111 121.300 0.204 0.000 2.216 47 W HA 0.229 4.888 4.660 -0.003 0.000 0.326 47 W C -0.094 176.464 176.519 0.065 0.000 1.319 47 W CA -0.010 57.439 57.345 0.173 0.000 1.213 47 W CB 0.485 30.101 29.460 0.261 0.000 1.171 47 W HN 0.639 nan 8.180 nan 0.000 0.557 48 I N 4.064 124.148 120.570 -0.810 0.000 2.681 48 I HA 0.384 4.552 4.170 -0.003 0.000 0.247 48 I C 1.353 176.780 176.117 -1.150 0.000 1.091 48 I CA 0.750 61.468 61.300 -0.970 0.000 1.442 48 I CB -0.405 37.175 38.000 -0.700 0.000 1.219 48 I HN 0.560 nan 8.210 nan 0.000 0.451 49 G N 0.544 108.541 108.800 -1.338 0.000 2.430 49 G HA2 0.529 4.488 3.960 -0.003 0.000 0.300 49 G HA3 0.529 4.488 3.960 -0.003 0.000 0.300 49 G C -1.589 172.998 174.900 -0.520 0.000 1.330 49 G CA -0.766 43.624 45.100 -1.183 0.000 0.813 49 G HN 0.291 nan 8.290 nan 0.000 0.487 50 R N -1.837 118.395 120.500 -0.446 0.000 2.855 50 R HA 0.929 5.267 4.340 -0.003 0.000 0.266 50 R C -1.086 175.005 176.300 -0.348 0.000 1.034 50 R CA -0.746 55.089 56.100 -0.443 0.000 0.944 50 R CB 1.750 31.558 30.300 -0.819 0.000 1.219 50 R HN 0.724 nan 8.270 nan 0.000 0.474 51 V N -0.964 118.810 119.914 -0.234 0.000 4.247 51 V HA 0.507 4.625 4.120 -0.003 0.000 0.311 51 V C -2.368 173.577 176.094 -0.249 0.000 1.570 51 V CA -1.173 61.001 62.300 -0.211 0.000 0.886 51 V CB 2.495 34.296 31.823 -0.036 0.000 1.146 51 V HN 0.858 nan 8.190 nan 0.000 0.470 52 P HA 0.217 nan 4.420 nan 0.000 0.422 52 P C 0.256 177.534 177.300 -0.038 0.000 1.240 52 P CA 0.172 63.188 63.100 -0.140 0.000 1.578 52 P CB 1.193 32.499 31.700 -0.657 0.000 1.537 53 D N 0.772 121.159 120.400 -0.021 0.000 2.201 53 D HA -0.076 4.562 4.640 -0.003 0.000 0.209 53 D C 1.301 177.614 176.300 0.021 0.000 0.961 53 D CA 1.202 55.211 54.000 0.014 0.000 0.861 53 D CB 0.013 40.827 40.800 0.023 0.000 0.997 53 D HN -0.085 nan 8.370 nan 0.000 0.486 54 N N -0.917 117.788 118.700 0.007 0.000 2.170 54 N HA 0.133 4.871 4.740 -0.003 0.000 0.222 54 N C 1.151 176.660 175.510 -0.001 0.000 1.218 54 N CA 0.697 53.751 53.050 0.006 0.000 0.889 54 N CB 0.428 38.917 38.487 0.003 0.000 1.083 54 N HN 0.206 nan 8.380 nan 0.000 0.520 55 G N -0.386 108.410 108.800 -0.006 0.000 2.179 55 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.257 55 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.257 55 G C 0.344 175.225 174.900 -0.032 0.000 1.010 55 G CA 0.176 45.274 45.100 -0.002 0.000 0.736 55 G HN 0.765 nan 8.290 nan 0.000 0.513 56 G N -0.200 108.552 108.800 -0.079 0.000 2.415 56 G HA2 0.713 4.671 3.960 -0.003 0.000 0.269 56 G HA3 0.713 4.671 3.960 -0.003 0.000 0.269 56 G C 0.241 175.042 174.900 -0.166 0.000 1.209 56 G CA 0.700 45.741 45.100 -0.098 0.000 0.835 56 G HN 1.312 nan 8.290 nan 0.000 0.534 57 T N -1.532 112.950 114.554 -0.119 0.000 2.887 57 T HA 0.681 5.029 4.350 -0.003 0.000 0.288 57 T C -0.350 174.259 174.700 -0.152 0.000 1.021 57 T CA -0.802 61.167 62.100 -0.219 0.000 1.000 57 T CB 2.033 70.756 68.868 -0.241 0.000 1.034 57 T HN 0.505 nan 8.240 nan 0.000 0.467 58 S N 1.229 116.786 115.700 -0.237 0.000 2.482 58 S HA 0.785 5.253 4.470 -0.003 0.000 0.303 58 S C -1.537 172.958 174.600 -0.175 0.000 1.091 58 S CA -0.704 57.476 58.200 -0.033 0.000 1.057 58 S CB 0.140 63.406 63.200 0.110 0.000 1.031 58 S HN 0.548 nan 8.310 nan 0.000 0.485 59 F N 2.597 122.603 119.950 0.093 0.000 2.598 59 F HA 0.485 5.011 4.527 -0.003 0.000 0.327 59 F C 0.413 176.245 175.800 0.054 0.000 1.057 59 F CA -1.024 56.929 58.000 -0.078 0.000 0.957 59 F CB 1.403 40.382 39.000 -0.035 0.000 1.278 59 F HN 0.476 nan 8.300 nan 0.000 0.484 60 N N 1.975 120.776 118.700 0.169 0.000 2.602 60 N HA 0.066 4.804 4.740 -0.003 0.000 0.238 60 N C 0.932 176.626 175.510 0.307 0.000 1.084 60 N CA 0.076 53.340 53.050 0.357 0.000 0.952 60 N CB 0.612 39.339 38.487 0.400 0.000 1.244 60 N HN 0.568 nan 8.380 nan 0.000 0.512 61 Q N 2.652 122.591 119.800 0.232 0.000 2.274 61 Q HA -0.347 3.991 4.340 -0.003 0.000 0.220 61 Q C 1.218 177.224 176.000 0.010 0.000 1.043 61 Q CA 2.192 58.060 55.803 0.109 0.000 0.964 61 Q CB -0.197 28.594 28.738 0.088 0.000 1.051 61 Q HN 0.693 nan 8.270 nan 0.000 0.425 62 K N -1.750 118.635 120.400 -0.023 0.000 2.360 62 K HA -0.112 4.206 4.320 -0.003 0.000 0.201 62 K C 0.581 176.857 176.600 -0.540 0.000 1.046 62 K CA 1.177 57.297 56.287 -0.278 0.000 0.945 62 K CB -0.047 32.241 32.500 -0.353 0.000 0.750 62 K HN 0.314 nan 8.250 nan 0.000 0.464 63 F N 0.060 119.999 119.950 -0.018 0.000 2.682 63 F HA 0.251 4.776 4.527 -0.003 0.000 0.308 63 F C 1.409 177.062 175.800 -0.245 0.000 1.093 63 F CA -0.429 57.532 58.000 -0.066 0.000 1.244 63 F CB 0.483 39.488 39.000 0.007 0.000 1.052 63 F HN -0.185 nan 8.300 nan 0.000 0.573 64 K N 0.429 120.704 120.400 -0.208 0.000 2.074 64 K HA -0.151 4.167 4.320 -0.003 0.000 0.209 64 K C 2.234 178.601 176.600 -0.389 0.000 1.048 64 K CA 1.592 57.589 56.287 -0.485 0.000 0.926 64 K CB -0.667 31.653 32.500 -0.300 0.000 0.713 64 K HN 0.400 nan 8.250 nan 0.000 0.444 65 G N 0.853 109.520 108.800 -0.222 0.000 2.813 65 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.209 65 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.209 65 G C 1.220 176.040 174.900 -0.132 0.000 1.150 65 G CA 0.097 45.097 45.100 -0.167 0.000 0.785 65 G HN 0.207 nan 8.290 nan 0.000 0.535 66 K N 0.060 120.396 120.400 -0.106 0.000 2.240 66 K HA 0.345 4.663 4.320 -0.003 0.000 0.202 66 K C 1.102 177.665 176.600 -0.061 0.000 1.053 66 K CA 0.421 56.681 56.287 -0.045 0.000 0.973 66 K CB 0.428 32.959 32.500 0.052 0.000 0.924 66 K HN 0.172 nan 8.250 nan 0.000 0.477 67 A N 1.858 124.650 122.820 -0.046 0.000 2.310 67 A HA 0.556 4.874 4.320 -0.003 0.000 0.299 67 A C -0.438 177.127 177.584 -0.031 0.000 1.147 67 A CA -0.375 51.635 52.037 -0.045 0.000 0.818 67 A CB 0.260 19.288 19.000 0.047 0.000 1.096 67 A HN 0.246 nan 8.150 nan 0.000 0.495 68 I N 3.199 123.747 120.570 -0.037 0.000 2.521 68 I HA 0.182 4.350 4.170 -0.003 0.000 0.277 68 I C -0.936 175.182 176.117 0.002 0.000 1.054 68 I CA -0.072 61.238 61.300 0.016 0.000 1.117 68 I CB 1.138 39.110 38.000 -0.046 0.000 1.217 68 I HN 0.512 nan 8.210 nan 0.000 0.469 69 L N 6.129 127.407 121.223 0.093 0.000 2.319 69 L HA 0.530 4.868 4.340 -0.003 0.000 0.280 69 L C 0.527 177.435 176.870 0.063 0.000 1.099 69 L CA -0.093 54.746 54.840 -0.002 0.000 0.828 69 L CB 0.940 42.954 42.059 -0.075 0.000 1.150 69 L HN 0.564 nan 8.230 nan 0.000 0.442 70 T N 0.208 114.834 114.554 0.119 0.000 2.841 70 T HA 0.756 5.104 4.350 -0.003 0.000 0.296 70 T C -0.897 173.987 174.700 0.308 0.000 1.166 70 T CA -0.796 61.404 62.100 0.166 0.000 1.007 70 T CB 2.276 71.210 68.868 0.109 0.000 1.253 70 T HN 0.303 nan 8.240 nan 0.000 0.511 71 V N 0.363 120.456 119.914 0.299 0.000 3.049 71 V HA 0.694 4.812 4.120 -0.003 0.000 0.309 71 V C -1.905 174.389 176.094 0.334 0.000 1.148 71 V CA -0.718 61.803 62.300 0.368 0.000 0.990 71 V CB 2.373 34.397 31.823 0.335 0.000 1.039 71 V HN 1.208 nan 8.190 nan 0.000 0.430 72 D N 3.070 123.668 120.400 0.330 0.000 2.454 72 D HA 0.401 5.039 4.640 -0.003 0.000 0.247 72 D C 0.729 177.122 176.300 0.156 0.000 1.129 72 D CA -0.378 53.761 54.000 0.232 0.000 0.877 72 D CB 1.516 42.471 40.800 0.259 0.000 1.082 72 D HN 0.480 nan 8.370 nan 0.000 0.537 73 K N 0.925 121.441 120.400 0.193 0.000 2.097 73 K HA -0.095 4.223 4.320 -0.003 0.000 0.206 73 K C 1.752 178.394 176.600 0.071 0.000 1.049 73 K CA 0.994 57.403 56.287 0.203 0.000 0.933 73 K CB 0.017 32.628 32.500 0.185 0.000 0.717 73 K HN 0.293 nan 8.250 nan 0.000 0.442 74 S N 0.918 116.647 115.700 0.050 0.000 2.407 74 S HA -0.134 4.334 4.470 -0.003 0.000 0.235 74 S C 1.636 176.218 174.600 -0.031 0.000 1.036 74 S CA 1.666 59.875 58.200 0.015 0.000 1.013 74 S CB -0.078 63.136 63.200 0.024 0.000 0.820 74 S HN 0.204 nan 8.310 nan 0.000 0.476 75 S N -0.396 115.260 115.700 -0.074 0.000 2.733 75 S HA 0.296 4.764 4.470 -0.003 0.000 0.247 75 S C 0.238 174.658 174.600 -0.300 0.000 1.043 75 S CA -0.016 58.101 58.200 -0.138 0.000 1.066 75 S CB 0.606 63.751 63.200 -0.091 0.000 1.045 75 S HN 0.390 nan 8.310 nan 0.000 0.586 76 S N 1.344 116.764 115.700 -0.467 0.000 3.783 76 S HA -0.129 4.339 4.470 -0.003 0.000 0.360 76 S C -0.093 173.779 174.600 -1.213 0.000 1.006 76 S CA 0.523 58.027 58.200 -1.160 0.000 1.115 76 S CB -2.134 60.602 63.200 -0.773 0.000 0.893 76 S HN 0.505 nan 8.310 nan 0.000 0.475 77 T N 1.470 115.554 114.554 -0.784 0.000 2.841 77 T HA 0.744 5.092 4.350 -0.003 0.000 0.283 77 T C 0.022 174.521 174.700 -0.335 0.000 1.000 77 T CA 0.127 61.903 62.100 -0.540 0.000 0.977 77 T CB 1.847 70.432 68.868 -0.472 0.000 0.979 77 T HN 0.728 nan 8.240 nan 0.000 0.446 78 A N 3.058 125.764 122.820 -0.191 0.000 2.342 78 A HA 0.839 5.157 4.320 -0.003 0.000 0.323 78 A C -1.531 176.093 177.584 0.067 0.000 1.125 78 A CA -0.631 51.491 52.037 0.142 0.000 0.785 78 A CB 0.635 19.872 19.000 0.396 0.000 1.221 78 A HN 0.794 nan 8.150 nan 0.000 0.463 79 Y N 0.366 120.843 120.300 0.296 0.000 2.598 79 Y HA 0.763 5.311 4.550 -0.003 0.000 0.340 79 Y C 0.083 175.853 175.900 -0.217 0.000 1.038 79 Y CA -1.012 57.147 58.100 0.097 0.000 1.100 79 Y CB 2.212 40.677 38.460 0.008 0.000 1.281 79 Y HN 0.657 nan 8.280 nan 0.000 0.488 80 M N 2.204 121.597 119.600 -0.344 0.000 2.221 80 M HA 0.302 4.780 4.480 -0.003 0.000 0.259 80 M C -1.770 174.275 176.300 -0.426 0.000 1.001 80 M CA -0.200 54.680 55.300 -0.699 0.000 1.009 80 M CB 1.571 33.161 32.600 -1.683 0.000 1.939 80 M HN 0.906 nan 8.290 nan 0.000 0.477 81 E N 4.263 124.298 120.200 -0.274 0.000 2.250 81 E HA 0.847 5.196 4.350 -0.003 0.000 0.265 81 E C -1.701 174.775 176.600 -0.206 0.000 1.033 81 E CA -0.600 55.681 56.400 -0.199 0.000 0.888 81 E CB 1.579 31.198 29.700 -0.136 0.000 1.151 81 E HN 0.800 nan 8.360 nan 0.000 0.412 82 L N 0.860 122.088 121.223 0.008 0.000 2.731 82 L HA 0.295 4.633 4.340 -0.003 0.000 0.256 82 L C -0.798 176.097 176.870 0.041 0.000 0.947 82 L CA -0.616 54.243 54.840 0.031 0.000 0.914 82 L CB 2.262 44.342 42.059 0.035 0.000 1.470 82 L HN 0.800 nan 8.230 nan 0.000 0.421 83 T N -3.297 111.293 114.554 0.060 0.000 2.812 83 T HA 0.381 4.729 4.350 -0.003 0.000 0.294 83 T C 0.614 175.364 174.700 0.084 0.000 1.159 83 T CA -0.195 61.940 62.100 0.059 0.000 1.008 83 T CB 1.678 70.575 68.868 0.048 0.000 1.289 83 T HN 0.384 nan 8.240 nan 0.000 0.514 84 S N 0.174 115.920 115.700 0.078 0.000 2.383 84 S HA -0.120 4.348 4.470 -0.003 0.000 0.229 84 S C 1.687 176.355 174.600 0.114 0.000 1.030 84 S CA 1.622 59.879 58.200 0.095 0.000 1.002 84 S CB -0.587 62.657 63.200 0.075 0.000 0.829 84 S HN 0.878 nan 8.310 nan 0.000 0.467 85 E N 1.606 121.867 120.200 0.102 0.000 2.463 85 E HA -0.117 4.231 4.350 -0.003 0.000 0.201 85 E C 0.625 177.318 176.600 0.155 0.000 1.045 85 E CA 0.691 57.160 56.400 0.114 0.000 0.872 85 E CB -0.311 29.442 29.700 0.087 0.000 0.797 85 E HN 0.319 nan 8.360 nan 0.000 0.538 86 D N -0.723 119.780 120.400 0.172 0.000 2.339 86 D HA 0.050 4.688 4.640 -0.003 0.000 0.217 86 D C -0.278 176.194 176.300 0.287 0.000 1.050 86 D CA 0.192 54.339 54.000 0.245 0.000 0.856 86 D CB 0.177 41.099 40.800 0.203 0.000 0.922 86 D HN -0.065 nan 8.370 nan 0.000 0.518 87 S N 0.800 116.637 115.700 0.229 0.000 2.430 87 S HA 0.561 5.029 4.470 -0.003 0.000 0.282 87 S C 0.220 174.975 174.600 0.259 0.000 1.186 87 S CA -0.382 57.976 58.200 0.262 0.000 1.060 87 S CB 1.036 64.373 63.200 0.227 0.000 0.966 87 S HN 0.306 nan 8.310 nan 0.000 0.501 88 A N 3.244 126.102 122.820 0.064 0.000 2.511 88 A HA 0.689 5.007 4.320 -0.003 0.000 0.293 88 A C -1.368 175.870 177.584 -0.577 0.000 1.098 88 A CA -0.673 51.092 52.037 -0.454 0.000 0.643 88 A CB 0.665 19.345 19.000 -0.534 0.000 1.302 88 A HN 0.481 nan 8.150 nan 0.000 0.446 89 V N 0.958 120.453 119.914 -0.698 0.000 2.394 89 V HA 0.475 4.593 4.120 -0.003 0.000 0.282 89 V C -1.317 174.346 176.094 -0.718 0.000 1.031 89 V CA -0.067 61.895 62.300 -0.564 0.000 0.881 89 V CB 0.681 32.210 31.823 -0.489 0.000 0.982 89 V HN 0.633 nan 8.190 nan 0.000 0.451 90 Y N 4.587 124.714 120.300 -0.288 0.000 2.341 90 Y HA 0.642 5.190 4.550 -0.003 0.000 0.337 90 Y C -0.297 175.497 175.900 -0.177 0.000 1.014 90 Y CA -0.588 57.439 58.100 -0.121 0.000 1.111 90 Y CB 1.279 39.768 38.460 0.049 0.000 1.194 90 Y HN 0.528 nan 8.280 nan 0.000 0.462 91 Y N 1.102 121.583 120.300 0.302 0.000 2.587 91 Y HA 0.603 5.151 4.550 -0.003 0.000 0.337 91 Y C -0.168 175.670 175.900 -0.103 0.000 1.065 91 Y CA -1.603 56.589 58.100 0.154 0.000 1.126 91 Y CB 1.628 40.240 38.460 0.255 0.000 1.279 91 Y HN 0.675 nan 8.280 nan 0.000 0.489 92 c N 0.780 119.252 118.600 -0.214 0.000 2.346 92 c HA 0.988 5.556 4.570 -0.003 0.000 0.326 92 c C -0.381 173.378 174.090 -0.551 0.000 1.224 92 c CA -0.692 55.146 56.329 -0.819 0.000 1.408 92 c CB -0.551 41.229 42.510 -1.216 0.000 2.089 92 c HN 0.964 nan 8.230 nan 0.000 0.456 93 A N 4.480 126.851 122.820 -0.748 0.000 2.374 93 A HA 0.884 5.202 4.320 -0.003 0.000 0.317 93 A C -0.487 176.775 177.584 -0.537 0.000 1.094 93 A CA -0.706 50.784 52.037 -0.912 0.000 0.765 93 A CB 1.145 18.922 19.000 -2.039 0.000 1.268 93 A HN 0.989 nan 8.150 nan 0.000 0.438 94 R N 0.794 121.082 120.500 -0.354 0.000 2.368 94 R HA 0.491 4.829 4.340 -0.003 0.000 0.302 94 R C -0.261 176.004 176.300 -0.057 0.000 1.002 94 R CA -0.479 55.537 56.100 -0.139 0.000 0.929 94 R CB 0.950 31.122 30.300 -0.212 0.000 1.073 94 R HN 0.820 nan 8.270 nan 0.000 0.464 95 R N 1.552 122.081 120.500 0.049 0.000 2.540 95 R HA 0.116 4.454 4.340 -0.003 0.000 0.287 95 R C -0.621 175.733 176.300 0.089 0.000 0.980 95 R CA -0.481 55.616 56.100 -0.005 0.000 0.966 95 R CB 0.896 31.083 30.300 -0.188 0.000 1.106 95 R HN 0.659 nan 8.270 nan 0.000 0.480 96 D N 2.246 122.695 120.400 0.082 0.000 2.804 96 D HA 0.136 4.774 4.640 -0.003 0.000 0.308 96 D C -0.803 175.501 176.300 0.006 0.000 1.371 96 D CA -0.400 53.694 54.000 0.157 0.000 0.823 96 D CB 0.241 41.179 40.800 0.230 0.000 1.126 96 D HN 0.628 nan 8.370 nan 0.000 0.467 97 D N -1.096 119.207 120.400 -0.161 0.000 3.068 97 D HA -0.231 4.407 4.640 -0.003 0.000 0.218 97 D C -0.606 175.200 176.300 -0.824 0.000 1.145 97 D CA 0.998 54.736 54.000 -0.437 0.000 0.896 97 D CB -1.313 39.210 40.800 -0.461 0.000 1.105 97 D HN 0.423 nan 8.370 nan 0.000 0.423 98 Y N -2.641 117.606 120.300 -0.089 0.000 3.194 98 Y HA 0.171 4.719 4.550 -0.002 0.000 0.205 98 Y C 0.018 175.853 175.900 -0.109 0.000 1.058 98 Y CA -0.045 57.975 58.100 -0.134 0.000 1.568 98 Y CB 0.194 38.529 38.460 -0.207 0.000 1.421 98 Y HN 0.075 nan 8.280 nan 0.000 0.394 99 Y N -2.309 117.916 120.300 -0.125 0.000 2.764 99 Y HA 0.625 5.173 4.550 -0.004 0.000 0.331 99 Y C -1.670 174.041 175.900 -0.314 0.000 1.280 99 Y CA -3.528 54.373 58.100 -0.331 0.000 1.065 99 Y CB -0.289 38.064 38.460 -0.178 0.000 1.319 99 Y HN -0.124 nan 8.280 nan 0.000 0.453 100 F N 3.251 122.997 119.950 -0.341 0.000 2.494 100 F HA 0.228 4.753 4.527 -0.003 0.000 0.351 100 F C 1.123 176.476 175.800 -0.745 0.000 1.205 100 F CA -0.792 56.854 58.000 -0.590 0.000 1.125 100 F CB -0.013 38.531 39.000 -0.759 0.000 1.268 100 F HN 0.565 nan 8.300 nan 0.000 0.593 101 D N 1.012 121.132 120.400 -0.466 0.000 2.349 101 D HA -0.024 4.614 4.640 -0.003 0.000 0.215 101 D C -0.171 175.680 176.300 -0.749 0.000 1.016 101 D CA 0.455 54.097 54.000 -0.596 0.000 0.870 101 D CB -0.105 40.520 40.800 -0.291 0.000 0.917 101 D HN 0.182 nan 8.370 nan 0.000 0.524 102 F N -0.521 119.317 119.950 -0.186 0.000 2.588 102 F HA 0.437 4.962 4.527 -0.003 0.000 0.314 102 F C -1.300 174.413 175.800 -0.144 0.000 1.134 102 F CA -1.057 56.884 58.000 -0.097 0.000 0.961 102 F CB 1.436 40.308 39.000 -0.214 0.000 1.239 102 F HN -0.262 nan 8.300 nan 0.000 0.448 103 W N 1.464 122.759 121.300 -0.009 0.000 2.844 103 W HA 0.714 5.372 4.660 -0.003 0.000 0.340 103 W C 0.295 176.805 176.519 -0.015 0.000 1.093 103 W CA -1.347 55.946 57.345 -0.088 0.000 1.212 103 W CB 1.443 30.787 29.460 -0.193 0.000 1.422 103 W HN 0.701 nan 8.180 nan 0.000 0.515 104 G N 1.164 110.094 108.800 0.217 0.000 2.621 104 G HA2 0.247 4.205 3.960 -0.003 0.000 0.271 104 G HA3 0.247 4.205 3.960 -0.003 0.000 0.271 104 G C 0.642 175.696 174.900 0.256 0.000 1.236 104 G CA -0.358 44.843 45.100 0.167 0.000 0.958 104 G HN 0.510 nan 8.290 nan 0.000 0.512 105 Q N -0.199 119.709 119.800 0.180 0.000 2.472 105 Q HA 0.233 4.571 4.340 -0.003 0.000 0.208 105 Q C 0.845 176.976 176.000 0.217 0.000 0.958 105 Q CA 0.966 56.877 55.803 0.180 0.000 0.932 105 Q CB -0.495 28.301 28.738 0.097 0.000 1.007 105 Q HN 1.831 nan 8.270 nan 0.000 0.508 106 G N -0.033 108.882 108.800 0.193 0.000 2.699 106 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.686 106 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.686 106 G C -0.986 173.878 174.900 -0.060 0.000 1.301 106 G CA -0.289 44.758 45.100 -0.089 0.000 0.816 106 G HN 0.215 nan 8.290 nan 0.000 0.595 107 T N 0.892 115.391 114.554 -0.091 0.000 2.906 107 T HA 0.558 4.906 4.350 -0.003 0.000 0.302 107 T C 0.200 174.913 174.700 0.022 0.000 1.002 107 T CA 0.237 62.350 62.100 0.023 0.000 0.988 107 T CB 1.470 70.410 68.868 0.121 0.000 0.972 107 T HN 1.032 nan 8.240 nan 0.000 0.447 108 S N 3.225 118.930 115.700 0.008 0.000 2.465 108 S HA 0.434 4.902 4.470 -0.003 0.000 0.280 108 S C -0.266 174.392 174.600 0.096 0.000 1.232 108 S CA -0.615 57.605 58.200 0.033 0.000 1.066 108 S CB -0.256 62.962 63.200 0.030 0.000 0.929 108 S HN 0.536 nan 8.310 nan 0.000 0.494 109 L N 5.893 127.213 121.223 0.161 0.000 2.333 109 L HA 0.621 4.959 4.340 -0.003 0.000 0.280 109 L C -0.465 176.521 176.870 0.193 0.000 1.004 109 L CA 0.170 55.130 54.840 0.200 0.000 0.820 109 L CB 1.989 44.252 42.059 0.341 0.000 1.247 109 L HN 0.533 nan 8.230 nan 0.000 0.416 110 T N 4.683 119.318 114.554 0.136 0.000 2.809 110 T HA 0.527 4.875 4.350 -0.003 0.000 0.284 110 T C -0.841 173.950 174.700 0.151 0.000 0.992 110 T CA -0.336 61.843 62.100 0.131 0.000 0.957 110 T CB 1.324 70.225 68.868 0.056 0.000 0.942 110 T HN 0.325 nan 8.240 nan 0.000 0.439 111 V N 3.687 123.699 119.914 0.163 0.000 2.311 111 V HA 0.723 4.841 4.120 -0.003 0.000 0.275 111 V C 0.066 176.250 176.094 0.151 0.000 1.022 111 V CA -0.403 61.981 62.300 0.141 0.000 0.830 111 V CB 0.932 32.829 31.823 0.124 0.000 1.012 111 V HN 0.904 nan 8.190 nan 0.000 0.452 112 S N 3.044 118.842 115.700 0.163 0.000 2.579 112 S HA 0.440 4.908 4.470 -0.003 0.000 0.272 112 S C 0.655 175.300 174.600 0.074 0.000 1.141 112 S CA -0.161 58.124 58.200 0.143 0.000 0.843 112 S CB 2.380 65.752 63.200 0.285 0.000 1.122 112 S HN 0.490 nan 8.310 nan 0.000 0.468 113 S N 1.500 117.200 115.700 -0.000 0.000 2.528 113 S HA 0.341 4.809 4.470 -0.003 0.000 0.219 113 S C 0.944 175.491 174.600 -0.089 0.000 0.985 113 S CA 0.312 58.494 58.200 -0.030 0.000 0.914 113 S CB -0.236 62.940 63.200 -0.040 0.000 0.776 113 S HN 0.989 nan 8.310 nan 0.000 0.526 114 A N 3.025 125.720 122.820 -0.209 0.000 2.425 114 A HA 0.333 4.651 4.320 -0.003 0.000 0.242 114 A C 0.476 177.926 177.584 -0.222 0.000 1.077 114 A CA -0.370 51.422 52.037 -0.408 0.000 0.781 114 A CB 0.232 18.611 19.000 -1.035 0.000 1.020 114 A HN 0.399 nan 8.150 nan 0.000 0.494 115 K N 1.338 121.642 120.400 -0.161 0.000 2.156 115 K HA 0.382 4.700 4.320 -0.003 0.000 0.271 115 K C -0.039 176.654 176.600 0.156 0.000 0.995 115 K CA -0.176 56.122 56.287 0.019 0.000 0.890 115 K CB 0.746 33.248 32.500 0.004 0.000 1.073 115 K HN 0.697 nan 8.250 nan 0.000 0.454 116 T N 0.461 115.167 114.554 0.254 0.000 2.867 116 T HA 0.065 4.413 4.350 -0.003 0.000 0.297 116 T C -0.365 174.490 174.700 0.259 0.000 0.989 116 T CA 0.012 62.314 62.100 0.338 0.000 1.159 116 T CB -0.071 68.954 68.868 0.262 0.000 0.928 116 T HN 0.544 nan 8.240 nan 0.000 0.538 117 T N 7.307 122.046 114.554 0.308 0.000 2.812 117 T HA 0.493 4.841 4.350 -0.003 0.000 0.282 117 T C -2.768 172.053 174.700 0.203 0.000 0.990 117 T CA -1.218 61.006 62.100 0.207 0.000 0.960 117 T CB 1.633 70.592 68.868 0.153 0.000 0.948 117 T HN 0.460 nan 8.240 nan 0.000 0.438 118 P HA 0.173 nan 4.420 nan 0.000 0.265 118 P C -2.336 174.985 177.300 0.034 0.000 1.193 118 P CA -1.054 62.119 63.100 0.122 0.000 0.765 118 P CB -0.253 31.502 31.700 0.092 0.000 0.823 119 P HA 0.106 nan 4.420 nan 0.000 0.274 119 P C -0.697 176.543 177.300 -0.101 0.000 1.246 119 P CA -0.093 62.969 63.100 -0.063 0.000 0.795 119 P CB 0.707 32.275 31.700 -0.221 0.000 1.006 120 S N 0.075 115.687 115.700 -0.147 0.000 2.530 120 S HA 0.369 4.837 4.470 -0.003 0.000 0.322 120 S C -0.338 173.905 174.600 -0.595 0.000 1.085 120 S CA -0.571 57.428 58.200 -0.336 0.000 1.096 120 S CB 0.493 63.532 63.200 -0.268 0.000 0.988 120 S HN 0.149 nan 8.310 nan 0.000 0.466 121 V N 5.207 124.775 119.914 -0.577 0.000 2.394 121 V HA 0.474 4.592 4.120 -0.003 0.000 0.282 121 V C -1.286 174.493 176.094 -0.524 0.000 1.031 121 V CA -0.529 61.491 62.300 -0.467 0.000 0.881 121 V CB 0.548 32.219 31.823 -0.252 0.000 0.982 121 V HN 0.754 nan 8.190 nan 0.000 0.451 122 Y N 5.899 126.201 120.300 0.004 0.000 2.391 122 Y HA 0.527 5.075 4.550 -0.003 0.000 0.341 122 Y C -2.281 173.633 175.900 0.025 0.000 0.965 122 Y CA -3.295 54.815 58.100 0.017 0.000 1.067 122 Y CB 2.098 40.572 38.460 0.023 0.000 1.199 122 Y HN 0.427 nan 8.280 nan 0.000 0.450 123 P HA 0.260 nan 4.420 nan 0.000 0.280 123 P C -0.838 176.541 177.300 0.131 0.000 1.244 123 P CA -0.180 63.003 63.100 0.138 0.000 0.784 123 P CB 1.559 33.335 31.700 0.127 0.000 0.913 124 L N 2.728 124.019 121.223 0.112 0.000 2.335 124 L HA 0.483 4.821 4.340 -0.003 0.000 0.268 124 L C 0.708 177.581 176.870 0.004 0.000 1.037 124 L CA -0.727 54.155 54.840 0.069 0.000 0.895 124 L CB 0.893 42.996 42.059 0.073 0.000 1.266 124 L HN 0.366 nan 8.230 nan 0.000 0.439 125 A N 4.388 127.216 122.820 0.015 0.000 2.327 125 A HA 0.735 5.053 4.320 -0.003 0.000 0.283 125 A C -2.336 175.253 177.584 0.007 0.000 1.127 125 A CA -1.347 50.672 52.037 -0.030 0.000 0.810 125 A CB 0.137 19.223 19.000 0.144 0.000 1.066 125 A HN 0.356 nan 8.150 nan 0.000 0.492 126 P HA 0.097 nan 4.420 nan 0.000 0.269 126 P C -0.123 177.234 177.300 0.095 0.000 1.209 126 P CA -0.217 62.909 63.100 0.042 0.000 0.776 126 P CB 0.583 32.317 31.700 0.056 0.000 0.876 127 V N 5.864 125.818 119.914 0.065 0.000 2.390 127 V HA 0.035 4.153 4.120 -0.003 0.000 0.260 127 V C 0.585 176.723 176.094 0.072 0.000 1.043 127 V CA -0.069 62.269 62.300 0.063 0.000 1.047 127 V CB -1.771 30.075 31.823 0.039 0.000 1.066 127 V HN 1.058 nan 8.190 nan 0.000 0.481 128 C N 4.097 123.450 119.300 0.088 0.000 3.886 128 C HA 0.033 4.491 4.460 -0.003 0.000 0.295 128 C C 1.209 176.244 174.990 0.075 0.000 1.411 128 C CA 0.265 59.329 59.018 0.076 0.000 2.059 128 C CB -2.856 24.913 27.740 0.048 0.000 1.329 128 C HN 2.708 nan 8.230 nan 0.000 0.670 129 G N 0.010 108.875 108.800 0.108 0.000 2.039 129 G HA2 0.545 4.503 3.960 -0.003 0.000 0.207 129 G HA3 0.545 4.503 3.960 -0.003 0.000 0.207 129 G C 0.985 175.942 174.900 0.095 0.000 1.133 129 G CA 1.454 46.612 45.100 0.096 0.000 1.296 129 G HN 2.842 nan 8.290 nan 0.000 0.459 130 G N -0.235 108.602 108.800 0.062 0.000 2.565 130 G HA2 0.043 4.001 3.960 -0.003 0.000 0.295 130 G HA3 0.043 4.001 3.960 -0.003 0.000 0.295 130 G C 0.929 175.854 174.900 0.041 0.000 1.165 130 G CA 1.790 46.917 45.100 0.045 0.000 0.977 130 G HN 2.410 nan 8.290 nan 0.000 0.546 131 T N 0.599 115.173 114.554 0.033 0.000 2.622 131 T HA 0.236 4.584 4.350 -0.003 0.000 0.250 131 T C 1.555 176.271 174.700 0.027 0.000 0.999 131 T CA 2.518 64.631 62.100 0.021 0.000 1.179 131 T CB -0.034 68.839 68.868 0.008 0.000 1.043 131 T HN 1.985 nan 8.240 nan 0.000 0.438 132 T N -2.495 112.070 114.554 0.019 0.000 3.123 132 T HA 0.295 4.643 4.350 -0.003 0.000 0.259 132 T C 1.136 175.844 174.700 0.014 0.000 0.871 132 T CA 0.036 62.148 62.100 0.019 0.000 0.857 132 T CB -0.065 68.814 68.868 0.017 0.000 1.267 132 T HN 0.910 nan 8.240 nan 0.000 0.556 133 G N 1.661 110.467 108.800 0.010 0.000 2.363 133 G HA2 0.362 4.320 3.960 -0.003 0.000 0.285 133 G HA3 0.362 4.320 3.960 -0.003 0.000 0.285 133 G C 0.531 175.434 174.900 0.006 0.000 1.084 133 G CA 0.637 45.743 45.100 0.010 0.000 1.216 133 G HN 0.848 nan 8.290 nan 0.000 0.429 134 S N 1.352 117.055 115.700 0.006 0.000 3.476 134 S HA -0.255 4.213 4.470 -0.003 0.000 0.309 134 S C 0.890 175.491 174.600 0.003 0.000 1.222 134 S CA 1.677 59.878 58.200 0.002 0.000 0.922 134 S CB -1.937 61.260 63.200 -0.005 0.000 1.023 134 S HN 2.816 nan 8.310 nan 0.000 0.591 135 S N -2.450 113.256 115.700 0.011 0.000 3.471 135 S HA 0.050 4.518 4.470 -0.003 0.000 0.577 135 S C 0.064 174.682 174.600 0.029 0.000 0.626 135 S CA 0.153 58.368 58.200 0.024 0.000 1.399 135 S CB -2.446 60.773 63.200 0.030 0.000 0.984 135 S HN 2.027 nan 8.310 nan 0.000 0.905 136 V N 1.057 120.987 119.914 0.027 0.000 3.434 136 V HA -0.158 3.960 4.120 -0.003 0.000 0.459 136 V C 0.763 176.815 176.094 -0.070 0.000 0.681 136 V CA 1.066 63.379 62.300 0.021 0.000 1.967 136 V CB -1.832 30.063 31.823 0.119 0.000 2.417 136 V HN 1.349 nan 8.190 nan 0.000 0.495 137 T N 7.073 121.572 114.554 -0.092 0.000 2.806 137 T HA 0.725 5.073 4.350 -0.003 0.000 0.290 137 T C 0.132 174.706 174.700 -0.211 0.000 0.966 137 T CA -0.405 61.611 62.100 -0.140 0.000 1.060 137 T CB 1.189 70.020 68.868 -0.063 0.000 0.927 137 T HN 0.481 nan 8.240 nan 0.000 0.485 138 L N 1.672 122.714 121.223 -0.302 0.000 2.304 138 L HA 0.923 5.261 4.340 -0.003 0.000 0.268 138 L C 0.732 177.525 176.870 -0.129 0.000 1.010 138 L CA -1.097 53.556 54.840 -0.312 0.000 0.813 138 L CB 1.780 43.548 42.059 -0.485 0.000 1.315 138 L HN 0.757 nan 8.230 nan 0.000 0.445 139 G N -1.049 107.777 108.800 0.043 0.000 2.733 139 G HA2 0.559 4.517 3.960 -0.003 0.000 0.288 139 G HA3 0.559 4.517 3.960 -0.003 0.000 0.288 139 G C -2.080 173.039 174.900 0.365 0.000 1.373 139 G CA -0.394 44.843 45.100 0.230 0.000 0.895 139 G HN 0.643 nan 8.290 nan 0.000 0.479 140 c N 0.971 119.767 118.600 0.327 0.000 2.887 140 c HA 0.557 5.125 4.570 -0.003 0.000 0.379 140 c C -1.153 173.010 174.090 0.121 0.000 1.064 140 c CA -0.766 55.659 56.329 0.160 0.000 1.282 140 c CB -0.216 42.267 42.510 -0.046 0.000 1.749 140 c HN 0.816 nan 8.230 nan 0.000 0.489 141 L N 7.001 128.290 121.223 0.111 0.000 2.257 141 L HA 0.701 5.039 4.340 -0.003 0.000 0.290 141 L C -0.452 176.438 176.870 0.034 0.000 1.044 141 L CA 0.226 55.132 54.840 0.111 0.000 0.810 141 L CB 1.427 43.590 42.059 0.173 0.000 1.193 141 L HN 0.521 nan 8.230 nan 0.000 0.425 142 V N 6.078 126.011 119.914 0.031 0.000 2.294 142 V HA 0.442 4.560 4.120 -0.003 0.000 0.272 142 V C 0.095 176.249 176.094 0.100 0.000 1.027 142 V CA -0.613 61.673 62.300 -0.023 0.000 0.823 142 V CB 0.762 32.540 31.823 -0.076 0.000 1.030 142 V HN 0.737 nan 8.190 nan 0.000 0.457 143 K N 2.976 123.408 120.400 0.054 0.000 2.318 143 K HA 0.660 4.978 4.320 -0.003 0.000 0.249 143 K C 0.605 177.279 176.600 0.123 0.000 0.942 143 K CA -0.049 56.313 56.287 0.126 0.000 0.808 143 K CB 1.831 34.418 32.500 0.144 0.000 1.189 143 K HN 0.882 nan 8.250 nan 0.000 0.428 144 G N 3.226 112.097 108.800 0.119 0.000 2.370 144 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.295 144 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.295 144 G C -0.919 174.051 174.900 0.117 0.000 1.045 144 G CA 1.022 46.166 45.100 0.073 0.000 1.199 144 G HN 0.608 nan 8.290 nan 0.000 0.513 145 Y N -1.756 118.553 120.300 0.015 0.000 2.570 145 Y HA 0.826 5.374 4.550 -0.003 0.000 0.345 145 Y C 0.398 176.413 175.900 0.192 0.000 1.014 145 Y CA -2.066 56.011 58.100 -0.038 0.000 1.063 145 Y CB 1.238 39.500 38.460 -0.329 0.000 1.272 145 Y HN 0.183 nan 8.280 nan 0.000 0.477 146 F N 1.790 121.786 119.950 0.078 0.000 2.536 146 F HA 0.547 5.073 4.527 -0.003 0.000 0.278 146 F C -2.236 173.757 175.800 0.321 0.000 0.945 146 F CA -1.227 56.856 58.000 0.138 0.000 1.244 146 F CB -0.678 38.395 39.000 0.121 0.000 1.118 146 F HN 0.343 nan 8.300 nan 0.000 0.725 147 P HA -0.004 nan 4.420 nan 0.000 0.254 147 P C 0.432 177.803 177.300 0.118 0.000 1.186 147 P CA 0.601 63.653 63.100 -0.080 0.000 0.868 147 P CB 0.395 32.189 31.700 0.156 0.000 0.856 148 E N 6.629 126.624 120.200 -0.343 0.000 2.149 148 E HA -0.198 4.150 4.350 -0.003 0.000 0.215 148 E C -1.262 175.356 176.600 0.029 0.000 1.055 148 E CA 1.717 57.887 56.400 -0.384 0.000 0.870 148 E CB -2.258 27.100 29.700 -0.571 0.000 0.764 148 E HN 0.367 nan 8.360 nan 0.000 0.463 149 P HA 0.046 nan 4.420 nan 0.000 0.260 149 P C -1.218 176.106 177.300 0.040 0.000 1.207 149 P CA 0.304 63.401 63.100 -0.005 0.000 0.780 149 P CB 1.091 32.766 31.700 -0.041 0.000 0.789 150 V N 4.295 124.182 119.914 -0.045 0.000 2.760 150 V HA 0.471 4.589 4.120 -0.003 0.000 0.309 150 V C -0.707 175.313 176.094 -0.122 0.000 1.077 150 V CA -0.278 61.935 62.300 -0.144 0.000 0.910 150 V CB 2.630 34.134 31.823 -0.532 0.000 1.008 150 V HN 0.359 nan 8.190 nan 0.000 0.424 151 T N 7.424 121.910 114.554 -0.113 0.000 2.794 151 T HA 0.644 4.992 4.350 -0.003 0.000 0.280 151 T C -0.906 173.717 174.700 -0.128 0.000 0.987 151 T CA -0.187 61.855 62.100 -0.097 0.000 0.993 151 T CB 1.218 70.041 68.868 -0.076 0.000 0.939 151 T HN 0.546 nan 8.240 nan 0.000 0.449 152 L N 4.359 125.509 121.223 -0.121 0.000 2.376 152 L HA 0.682 5.020 4.340 -0.003 0.000 0.275 152 L C 0.084 176.847 176.870 -0.178 0.000 0.987 152 L CA -0.053 54.675 54.840 -0.187 0.000 0.828 152 L CB 1.582 43.536 42.059 -0.174 0.000 1.249 152 L HN 0.856 nan 8.230 nan 0.000 0.409 153 T N -0.178 114.227 114.554 -0.249 0.000 2.907 153 T HA 0.680 5.028 4.350 -0.003 0.000 0.290 153 T C -1.048 173.446 174.700 -0.343 0.000 1.066 153 T CA -0.650 61.355 62.100 -0.158 0.000 1.012 153 T CB 1.146 69.975 68.868 -0.065 0.000 1.184 153 T HN 0.437 nan 8.240 nan 0.000 0.522 154 W N 0.388 121.672 121.300 -0.027 0.000 2.666 154 W HA 0.556 5.214 4.660 -0.003 0.000 0.334 154 W C -0.005 176.506 176.519 -0.013 0.000 1.051 154 W CA -0.463 56.869 57.345 -0.021 0.000 1.224 154 W CB 0.856 30.299 29.460 -0.029 0.000 1.405 154 W HN 0.751 nan 8.180 nan 0.000 0.513 155 N N 1.856 120.678 118.700 0.203 0.000 2.699 155 N HA -0.237 4.501 4.740 -0.003 0.000 0.256 155 N C 0.162 175.715 175.510 0.072 0.000 0.993 155 N CA 1.637 54.763 53.050 0.126 0.000 0.759 155 N CB -1.442 37.128 38.487 0.139 0.000 0.906 155 N HN 0.558 nan 8.380 nan 0.000 0.541 156 S N -2.410 113.308 115.700 0.030 0.000 3.521 156 S HA -0.176 4.292 4.470 -0.003 0.000 0.362 156 S C 1.440 176.052 174.600 0.020 0.000 1.044 156 S CA 1.931 60.136 58.200 0.008 0.000 1.091 156 S CB -1.516 61.688 63.200 0.007 0.000 0.908 156 S HN 1.463 nan 8.310 nan 0.000 0.473 157 G N -0.972 107.853 108.800 0.042 0.000 2.234 157 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.235 157 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.235 157 G C 0.944 175.877 174.900 0.054 0.000 0.997 157 G CA 0.675 45.802 45.100 0.046 0.000 0.623 157 G HN 0.800 nan 8.290 nan 0.000 0.514 158 S N -0.250 115.485 115.700 0.058 0.000 2.356 158 S HA 0.081 4.549 4.470 -0.003 0.000 0.223 158 S C 0.988 175.619 174.600 0.052 0.000 1.032 158 S CA 0.957 59.186 58.200 0.049 0.000 1.005 158 S CB -0.055 63.175 63.200 0.049 0.000 0.867 158 S HN 0.364 nan 8.310 nan 0.000 0.449 159 L N 2.041 123.315 121.223 0.085 0.000 2.385 159 L HA 0.238 4.576 4.340 -0.003 0.000 0.281 159 L C 0.750 177.651 176.870 0.052 0.000 1.106 159 L CA 0.523 55.397 54.840 0.056 0.000 0.856 159 L CB 0.797 42.900 42.059 0.073 0.000 1.186 159 L HN 0.010 nan 8.230 nan 0.000 0.453 160 S N -0.586 115.113 115.700 -0.001 0.000 2.628 160 S HA 0.127 4.595 4.470 -0.003 0.000 0.246 160 S C 0.362 174.922 174.600 -0.066 0.000 1.062 160 S CA -0.102 58.091 58.200 -0.012 0.000 1.028 160 S CB 0.522 63.721 63.200 -0.003 0.000 0.985 160 S HN 0.667 nan 8.310 nan 0.000 0.551 161 S N 0.396 116.044 115.700 -0.086 0.000 2.489 161 S HA 0.674 5.142 4.470 -0.003 0.000 0.291 161 S C 0.946 175.443 174.600 -0.171 0.000 1.151 161 S CA 0.133 58.265 58.200 -0.115 0.000 1.082 161 S CB 1.367 64.520 63.200 -0.079 0.000 1.019 161 S HN 0.716 nan 8.310 nan 0.000 0.492 162 G N 0.819 109.483 108.800 -0.226 0.000 2.175 162 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.244 162 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.244 162 G C -0.062 174.585 174.900 -0.422 0.000 0.982 162 G CA -0.092 44.841 45.100 -0.278 0.000 0.641 162 G HN 1.148 nan 8.290 nan 0.000 0.527 163 V N 0.871 120.533 119.914 -0.421 0.000 2.498 163 V HA 0.567 4.685 4.120 -0.003 0.000 0.279 163 V C 0.196 175.997 176.094 -0.488 0.000 1.048 163 V CA -0.269 61.805 62.300 -0.377 0.000 0.967 163 V CB 1.222 32.947 31.823 -0.164 0.000 0.988 163 V HN 0.398 nan 8.190 nan 0.000 0.473 164 H N 1.363 120.342 119.070 -0.153 0.000 2.953 164 H HA 0.350 4.904 4.556 -0.004 0.000 0.290 164 H C -0.188 174.865 175.328 -0.459 0.000 1.113 164 H CA -0.365 55.474 56.048 -0.348 0.000 1.454 164 H CB 1.070 30.537 29.762 -0.491 0.000 1.525 164 H HN 0.618 nan 8.280 nan 0.000 0.505 165 T N 4.075 118.522 114.554 -0.179 0.000 2.729 165 T HA 0.156 4.504 4.350 -0.003 0.000 0.296 165 T C 0.008 174.601 174.700 -0.178 0.000 0.928 165 T CA -0.312 61.749 62.100 -0.065 0.000 1.045 165 T CB -0.140 68.743 68.868 0.026 0.000 0.902 165 T HN 0.234 nan 8.240 nan 0.000 0.500 166 F N 5.718 125.736 119.950 0.113 0.000 2.412 166 F HA 0.321 4.846 4.527 -0.003 0.000 0.348 166 F C -1.341 174.508 175.800 0.080 0.000 1.102 166 F CA -2.442 55.611 58.000 0.089 0.000 1.196 166 F CB 0.349 39.398 39.000 0.082 0.000 1.144 166 F HN 0.346 nan 8.300 nan 0.000 0.541 167 P HA 0.135 nan 4.420 nan 0.000 0.271 167 P C -0.694 176.710 177.300 0.173 0.000 1.216 167 P CA -0.292 62.899 63.100 0.152 0.000 0.776 167 P CB 0.760 32.531 31.700 0.117 0.000 0.881 168 A N 3.209 126.120 122.820 0.151 0.000 2.466 168 A HA 0.295 4.613 4.320 -0.003 0.000 0.238 168 A C 0.014 177.716 177.584 0.197 0.000 1.074 168 A CA -0.027 52.121 52.037 0.185 0.000 0.774 168 A CB -0.053 19.039 19.000 0.153 0.000 1.015 168 A HN 0.403 nan 8.150 nan 0.000 0.498 169 V N 3.333 123.378 119.914 0.219 0.000 2.443 169 V HA 0.244 4.362 4.120 -0.003 0.000 0.293 169 V C -0.368 175.803 176.094 0.129 0.000 1.021 169 V CA -0.570 61.831 62.300 0.168 0.000 0.848 169 V CB 1.230 33.108 31.823 0.091 0.000 0.998 169 V HN 0.810 nan 8.190 nan 0.000 0.424 170 L N 4.810 126.082 121.223 0.081 0.000 2.418 170 L HA 0.434 4.772 4.340 -0.003 0.000 0.274 170 L C -0.006 176.734 176.870 -0.218 0.000 1.135 170 L CA 0.647 55.286 54.840 -0.335 0.000 0.870 170 L CB 0.838 42.686 42.059 -0.352 0.000 1.154 170 L HN 0.864 nan 8.230 nan 0.000 0.462 171 Q N 3.445 123.092 119.800 -0.255 0.000 2.303 171 Q HA 0.435 4.773 4.340 -0.003 0.000 0.267 171 Q C -0.107 175.787 176.000 -0.176 0.000 1.011 171 Q CA -0.025 55.685 55.803 -0.155 0.000 0.740 171 Q CB 1.317 29.998 28.738 -0.096 0.000 1.250 171 Q HN 0.646 nan 8.270 nan 0.000 0.458 172 S N 3.368 118.976 115.700 -0.154 0.000 3.682 172 S HA -0.150 4.318 4.470 -0.003 0.000 0.354 172 S C 0.857 175.329 174.600 -0.213 0.000 1.034 172 S CA 1.176 59.286 58.200 -0.150 0.000 1.084 172 S CB -1.899 61.234 63.200 -0.112 0.000 0.903 172 S HN 1.859 nan 8.310 nan 0.000 0.470 173 G N -0.718 107.911 108.800 -0.285 0.000 2.168 173 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.257 173 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.257 173 G C -0.170 174.484 174.900 -0.411 0.000 0.997 173 G CA 0.582 45.434 45.100 -0.413 0.000 0.708 173 G HN 0.800 nan 8.290 nan 0.000 0.520 174 L N -0.783 120.238 121.223 -0.337 0.000 2.436 174 L HA 0.574 4.913 4.340 -0.003 0.000 0.268 174 L C -0.243 176.408 176.870 -0.366 0.000 0.974 174 L CA -1.370 53.336 54.840 -0.224 0.000 0.826 174 L CB 1.578 43.560 42.059 -0.128 0.000 1.291 174 L HN 0.090 nan 8.230 nan 0.000 0.406 175 Y N 0.759 120.858 120.300 -0.335 0.000 2.335 175 Y HA 0.552 5.100 4.550 -0.003 0.000 0.323 175 Y C 0.532 176.231 175.900 -0.335 0.000 1.224 175 Y CA -0.346 57.494 58.100 -0.433 0.000 1.241 175 Y CB 1.796 39.819 38.460 -0.727 0.000 1.235 175 Y HN 0.367 nan 8.280 nan 0.000 0.492 176 T N 3.967 118.567 114.554 0.077 0.000 2.861 176 T HA 0.614 4.962 4.350 -0.003 0.000 0.287 176 T C -1.445 173.392 174.700 0.228 0.000 1.003 176 T CA -0.678 61.517 62.100 0.158 0.000 0.977 176 T CB 1.171 70.094 68.868 0.093 0.000 0.996 176 T HN 0.552 nan 8.240 nan 0.000 0.448 177 L N 2.433 123.816 121.223 0.267 0.000 2.393 177 L HA 0.899 5.237 4.340 -0.003 0.000 0.260 177 L C -1.020 175.961 176.870 0.185 0.000 1.002 177 L CA -0.397 54.585 54.840 0.236 0.000 0.818 177 L CB 2.099 44.317 42.059 0.264 0.000 1.369 177 L HN 0.804 nan 8.230 nan 0.000 0.412 178 S N 1.466 117.307 115.700 0.234 0.000 2.556 178 S HA 0.782 5.250 4.470 -0.003 0.000 0.271 178 S C -1.139 173.742 174.600 0.468 0.000 1.135 178 S CA -0.623 57.731 58.200 0.255 0.000 0.858 178 S CB 1.802 65.086 63.200 0.141 0.000 1.114 178 S HN 0.745 nan 8.310 nan 0.000 0.468 179 S N 0.925 116.882 115.700 0.429 0.000 2.541 179 S HA 0.843 5.311 4.470 -0.003 0.000 0.280 179 S C -0.706 174.227 174.600 0.555 0.000 1.112 179 S CA -0.323 58.180 58.200 0.505 0.000 0.925 179 S CB 1.417 64.883 63.200 0.443 0.000 1.067 179 S HN 1.468 nan 8.310 nan 0.000 0.479 180 S N 2.059 118.010 115.700 0.419 0.000 2.638 180 S HA 0.881 5.349 4.470 -0.003 0.000 0.302 180 S C -1.087 173.384 174.600 -0.213 0.000 1.096 180 S CA -0.782 57.519 58.200 0.169 0.000 0.953 180 S CB 1.652 64.999 63.200 0.245 0.000 1.107 180 S HN 0.940 nan 8.310 nan 0.000 0.503 181 V N 1.326 120.936 119.914 -0.507 0.000 2.655 181 V HA 0.537 4.655 4.120 -0.003 0.000 0.301 181 V C -1.069 174.769 176.094 -0.427 0.000 1.082 181 V CA -0.224 61.656 62.300 -0.699 0.000 0.899 181 V CB 2.157 33.142 31.823 -1.396 0.000 1.014 181 V HN 1.114 nan 8.190 nan 0.000 0.429 182 T N 6.566 120.954 114.554 -0.277 0.000 2.832 182 T HA 0.476 4.824 4.350 -0.003 0.000 0.313 182 T C -0.141 174.467 174.700 -0.154 0.000 1.035 182 T CA -0.124 61.875 62.100 -0.169 0.000 0.950 182 T CB 0.726 69.547 68.868 -0.078 0.000 0.984 182 T HN 0.870 nan 8.240 nan 0.000 0.486 183 V N 1.455 121.282 119.914 -0.146 0.000 2.966 183 V HA 0.790 4.908 4.120 -0.003 0.000 0.317 183 V C 0.628 176.709 176.094 -0.023 0.000 1.070 183 V CA -1.193 61.055 62.300 -0.087 0.000 1.008 183 V CB 1.088 32.867 31.823 -0.072 0.000 1.070 183 V HN 0.784 nan 8.190 nan 0.000 0.457 184 T N 0.149 114.703 114.554 0.001 0.000 2.916 184 T HA 0.146 4.494 4.350 -0.003 0.000 0.303 184 T C 1.398 176.132 174.700 0.058 0.000 1.025 184 T CA 0.323 62.436 62.100 0.022 0.000 1.142 184 T CB 0.748 69.627 68.868 0.018 0.000 0.947 184 T HN 1.552 nan 8.240 nan 0.000 0.544 185 S N 2.214 117.949 115.700 0.059 0.000 2.419 185 S HA -0.187 4.281 4.470 -0.003 0.000 0.235 185 S C 2.019 176.666 174.600 0.078 0.000 1.019 185 S CA 1.082 59.333 58.200 0.086 0.000 0.982 185 S CB -1.017 62.222 63.200 0.065 0.000 0.789 185 S HN 1.010 nan 8.310 nan 0.000 0.490 186 S N -0.099 115.632 115.700 0.051 0.000 2.562 186 S HA 0.077 4.545 4.470 -0.003 0.000 0.221 186 S C 1.552 176.178 174.600 0.044 0.000 0.975 186 S CA 0.659 58.879 58.200 0.034 0.000 0.918 186 S CB -0.670 62.543 63.200 0.021 0.000 0.772 186 S HN 0.520 nan 8.310 nan 0.000 0.531 187 T N 0.896 115.494 114.554 0.074 0.000 2.939 187 T HA 0.062 4.410 4.350 -0.003 0.000 0.254 187 T C 1.077 175.875 174.700 0.164 0.000 1.041 187 T CA 0.763 62.918 62.100 0.092 0.000 1.142 187 T CB -0.223 68.694 68.868 0.081 0.000 0.874 187 T HN 0.641 nan 8.240 nan 0.000 0.452 188 W N 3.330 124.628 121.300 -0.003 0.000 2.264 188 W HA 0.034 4.692 4.660 -0.003 0.000 0.315 188 W C -1.583 174.944 176.519 0.014 0.000 1.125 188 W CA 0.705 58.053 57.345 0.005 0.000 1.193 188 W CB -1.760 27.701 29.460 0.001 0.000 1.205 188 W HN 0.062 nan 8.180 nan 0.000 0.455 189 P HA -0.252 nan 4.420 nan 0.000 0.218 189 P C 1.882 178.940 177.300 -0.403 0.000 1.152 189 P CA 3.459 65.973 63.100 -0.977 0.000 0.857 189 P CB -0.596 30.620 31.700 -0.807 0.000 0.787 190 S N -1.695 113.881 115.700 -0.207 0.000 2.348 190 S HA -0.117 4.351 4.470 -0.003 0.000 0.221 190 S C 1.229 175.807 174.600 -0.038 0.000 1.033 190 S CA 0.821 58.965 58.200 -0.094 0.000 1.010 190 S CB -0.833 62.339 63.200 -0.047 0.000 0.891 190 S HN 0.110 nan 8.310 nan 0.000 0.442 191 Q N 1.071 120.881 119.800 0.018 0.000 2.193 191 Q HA 0.476 4.814 4.340 -0.003 0.000 0.246 191 Q C -0.726 175.349 176.000 0.126 0.000 0.959 191 Q CA -0.124 55.718 55.803 0.066 0.000 0.904 191 Q CB 1.010 29.797 28.738 0.081 0.000 1.238 191 Q HN 0.217 nan 8.270 nan 0.000 0.469 192 T N 1.796 116.423 114.554 0.121 0.000 2.780 192 T HA 0.474 4.822 4.350 -0.003 0.000 0.294 192 T C 0.195 175.012 174.700 0.195 0.000 0.949 192 T CA -0.131 62.063 62.100 0.157 0.000 1.074 192 T CB 0.038 68.970 68.868 0.107 0.000 0.910 192 T HN 0.251 nan 8.240 nan 0.000 0.501 193 I N 3.455 124.183 120.570 0.263 0.000 2.389 193 I HA 0.347 4.515 4.170 -0.003 0.000 0.288 193 I C 0.022 176.297 176.117 0.262 0.000 0.999 193 I CA -0.616 60.842 61.300 0.263 0.000 1.129 193 I CB 1.893 40.033 38.000 0.233 0.000 1.288 193 I HN 0.502 nan 8.210 nan 0.000 0.444 194 T N 4.552 119.250 114.554 0.240 0.000 2.881 194 T HA 0.301 4.649 4.350 -0.003 0.000 0.290 194 T C -0.456 174.241 174.700 -0.006 0.000 1.000 194 T CA -0.506 61.666 62.100 0.120 0.000 0.978 194 T CB 1.255 70.161 68.868 0.063 0.000 0.997 194 T HN 0.731 nan 8.240 nan 0.000 0.443 195 c N 3.122 121.560 118.600 -0.271 0.000 2.295 195 c HA 0.727 5.295 4.570 -0.003 0.000 0.331 195 c C -0.030 173.783 174.090 -0.462 0.000 1.280 195 c CA -1.283 54.559 56.329 -0.812 0.000 1.746 195 c CB -1.275 40.366 42.510 -1.449 0.000 2.328 195 c HN 0.862 nan 8.230 nan 0.000 0.521 196 N N 2.064 120.516 118.700 -0.413 0.000 2.426 196 N HA 0.623 5.361 4.740 -0.003 0.000 0.275 196 N C -0.961 174.396 175.510 -0.254 0.000 1.019 196 N CA -0.481 52.418 53.050 -0.252 0.000 0.941 196 N CB 1.733 40.118 38.487 -0.169 0.000 1.123 196 N HN 0.646 nan 8.380 nan 0.000 0.486 197 V N 0.950 120.743 119.914 -0.202 0.000 2.540 197 V HA 0.809 4.927 4.120 -0.003 0.000 0.302 197 V C -0.521 175.492 176.094 -0.135 0.000 1.035 197 V CA -0.815 61.371 62.300 -0.189 0.000 0.873 197 V CB 1.446 33.141 31.823 -0.212 0.000 0.992 197 V HN 0.820 nan 8.190 nan 0.000 0.428 198 A N 3.203 125.952 122.820 -0.118 0.000 2.330 198 A HA 0.704 5.022 4.320 -0.003 0.000 0.313 198 A C -0.721 176.840 177.584 -0.040 0.000 1.124 198 A CA -0.445 51.547 52.037 -0.075 0.000 0.774 198 A CB 0.772 19.728 19.000 -0.073 0.000 1.198 198 A HN 0.976 nan 8.150 nan 0.000 0.465 199 H N 4.604 123.592 119.070 -0.138 0.000 2.716 199 H HA 0.268 4.822 4.556 -0.003 0.000 0.260 199 H C -2.354 172.930 175.328 -0.074 0.000 1.280 199 H CA -1.742 54.224 56.048 -0.136 0.000 1.506 199 H CB 1.569 31.236 29.762 -0.159 0.000 1.514 199 H HN 0.378 nan 8.280 nan 0.000 0.502 200 P HA -0.191 nan 4.420 nan 0.000 0.216 200 P C 1.498 178.621 177.300 -0.294 0.000 1.154 200 P CA 2.101 65.066 63.100 -0.225 0.000 0.865 200 P CB 0.216 31.815 31.700 -0.169 0.000 0.789 201 A N -0.194 122.315 122.820 -0.519 0.000 1.958 201 A HA -0.230 4.088 4.320 -0.003 0.000 0.221 201 A C 2.120 179.592 177.584 -0.188 0.000 1.178 201 A CA 2.615 54.438 52.037 -0.357 0.000 0.642 201 A CB -1.434 17.328 19.000 -0.398 0.000 0.816 201 A HN 0.388 nan 8.150 nan 0.000 0.453 202 S N -2.947 112.642 115.700 -0.186 0.000 2.539 202 S HA 0.344 4.812 4.470 -0.003 0.000 0.221 202 S C 0.578 175.186 174.600 0.012 0.000 0.987 202 S CA 0.724 58.944 58.200 0.032 0.000 0.929 202 S CB 0.047 63.379 63.200 0.220 0.000 0.832 202 S HN 0.844 nan 8.310 nan 0.000 0.492 203 S N 1.218 116.892 115.700 -0.044 0.000 3.586 203 S HA -0.139 4.329 4.470 -0.003 0.000 0.309 203 S C 0.350 174.946 174.600 -0.006 0.000 1.195 203 S CA 0.995 59.178 58.200 -0.028 0.000 0.895 203 S CB -2.558 60.634 63.200 -0.014 0.000 0.983 203 S HN 1.155 nan 8.310 nan 0.000 0.563 204 T N -1.109 113.453 114.554 0.014 0.000 2.859 204 T HA 0.726 5.074 4.350 -0.003 0.000 0.281 204 T C -0.841 173.853 174.700 -0.010 0.000 1.005 204 T CA -0.773 61.335 62.100 0.014 0.000 1.025 204 T CB 1.978 70.866 68.868 0.034 0.000 0.977 204 T HN 0.205 nan 8.240 nan 0.000 0.458 205 K N 2.962 123.347 120.400 -0.025 0.000 2.690 205 K HA 0.530 4.848 4.320 -0.003 0.000 0.243 205 K C -1.814 174.756 176.600 -0.050 0.000 0.982 205 K CA -0.686 55.575 56.287 -0.043 0.000 0.955 205 K CB 1.019 33.496 32.500 -0.038 0.000 1.185 205 K HN 0.571 nan 8.250 nan 0.000 0.467 206 V N 3.803 123.674 119.914 -0.072 0.000 2.398 206 V HA 0.436 4.554 4.120 -0.003 0.000 0.286 206 V C -0.643 175.395 176.094 -0.094 0.000 1.026 206 V CA -0.740 61.513 62.300 -0.079 0.000 0.868 206 V CB 1.625 33.387 31.823 -0.102 0.000 0.982 206 V HN 0.686 nan 8.190 nan 0.000 0.443 207 D N 4.165 124.523 120.400 -0.070 0.000 2.427 207 D HA 0.346 4.984 4.640 -0.003 0.000 0.226 207 D C -0.281 175.988 176.300 -0.052 0.000 1.076 207 D CA -0.488 53.471 54.000 -0.068 0.000 0.849 207 D CB 1.947 42.723 40.800 -0.040 0.000 1.052 207 D HN 0.326 nan 8.370 nan 0.000 0.515 208 K N 2.118 122.473 120.400 -0.074 0.000 2.404 208 K HA 0.156 4.474 4.320 -0.003 0.000 0.257 208 K C -0.367 176.237 176.600 0.006 0.000 1.026 208 K CA -0.631 55.633 56.287 -0.037 0.000 0.951 208 K CB 0.740 33.203 32.500 -0.063 0.000 1.203 208 K HN 0.027 nan 8.250 nan 0.000 0.446 209 K N 5.430 125.861 120.400 0.051 0.000 2.339 209 K HA 0.159 4.477 4.320 -0.003 0.000 0.286 209 K C -0.257 176.434 176.600 0.150 0.000 1.050 209 K CA -0.469 55.881 56.287 0.105 0.000 0.956 209 K CB 0.464 33.024 32.500 0.101 0.000 0.990 209 K HN 0.559 nan 8.250 nan 0.000 0.475 210 I N 4.963 125.659 120.570 0.209 0.000 2.347 210 I HA 0.110 4.278 4.170 -0.003 0.000 0.294 210 I C 0.626 176.991 176.117 0.413 0.000 1.090 210 I CA 0.314 61.762 61.300 0.246 0.000 1.314 210 I CB 0.197 38.288 38.000 0.152 0.000 1.423 210 I HN 0.539 nan 8.210 nan 0.000 0.503 211 E N 7.532 127.932 120.200 0.332 0.000 2.222 211 E HA 0.487 4.835 4.350 -0.003 0.000 0.272 211 E C -2.274 174.559 176.600 0.388 0.000 0.982 211 E CA -1.634 54.954 56.400 0.314 0.000 0.842 211 E CB 1.887 31.686 29.700 0.165 0.000 1.144 211 E HN 0.291 nan 8.360 nan 0.000 0.397 212 P HA 0.169 nan 4.420 nan 0.000 0.274 212 P C -0.220 177.178 177.300 0.164 0.000 1.231 212 P CA -0.197 63.067 63.100 0.273 0.000 0.790 212 P CB 0.767 32.450 31.700 -0.027 0.000 0.951 213 R N 0.000 120.596 120.500 0.160 0.000 2.786 213 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 213 R CA 0.000 56.160 56.100 0.100 0.000 0.921 213 R CB 0.000 30.354 30.300 0.090 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535