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 2ano_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 I N 2.724 123.366 120.570 0.119 0.000 2.428 2 I HA 0.559 4.731 4.170 0.002 0.000 0.296 2 I C -0.231 175.991 176.117 0.175 0.000 0.985 2 I CA -0.311 61.082 61.300 0.156 0.000 1.260 2 I CB 2.139 40.273 38.000 0.224 0.000 1.389 2 I HN 0.646 nan 8.210 nan 0.000 0.484 3 S N 5.858 121.660 115.700 0.171 0.000 2.540 3 S HA 0.619 5.090 4.470 0.002 0.000 0.275 3 S C -1.008 173.730 174.600 0.230 0.000 1.123 3 S CA -0.598 57.735 58.200 0.220 0.000 0.907 3 S CB 2.047 65.430 63.200 0.305 0.000 1.081 3 S HN 0.209 nan 8.310 nan 0.000 0.476 4 L N 2.395 123.780 121.223 0.270 0.000 2.317 4 L HA 0.652 4.994 4.340 0.002 0.000 0.281 4 L C -0.531 176.540 176.870 0.336 0.000 1.024 4 L CA -0.315 54.719 54.840 0.324 0.000 0.810 4 L CB 1.306 43.561 42.059 0.327 0.000 1.240 4 L HN 0.712 nan 8.230 nan 0.000 0.427 5 I N 2.586 123.368 120.570 0.354 0.000 2.498 5 I HA 0.853 5.024 4.170 0.002 0.000 0.290 5 I C -0.896 175.406 176.117 0.309 0.000 1.032 5 I CA -0.109 61.375 61.300 0.308 0.000 1.073 5 I CB 1.426 39.518 38.000 0.153 0.000 1.251 5 I HN 0.732 nan 8.210 nan 0.000 0.426 6 A N 5.220 128.121 122.820 0.135 0.000 2.586 6 A HA 0.898 5.220 4.320 0.002 0.000 0.290 6 A C -1.808 175.734 177.584 -0.070 0.000 1.086 6 A CA -0.399 51.659 52.037 0.035 0.000 0.665 6 A CB 1.450 20.272 19.000 -0.298 0.000 1.279 6 A HN 0.952 nan 8.150 nan 0.000 0.423 7 A N 0.630 123.419 122.820 -0.052 0.000 2.310 7 A HA 0.658 4.979 4.320 0.002 0.000 0.304 7 A C -1.386 176.018 177.584 -0.300 0.000 1.231 7 A CA -0.310 51.607 52.037 -0.199 0.000 0.799 7 A CB 0.090 18.996 19.000 -0.157 0.000 1.162 7 A HN 0.804 nan 8.150 nan 0.000 0.486 8 L N 2.322 123.291 121.223 -0.423 0.000 2.272 8 L HA 0.673 5.015 4.340 0.002 0.000 0.289 8 L C 0.897 177.581 176.870 -0.310 0.000 1.032 8 L CA 0.240 54.895 54.840 -0.309 0.000 0.810 8 L CB 0.887 42.753 42.059 -0.322 0.000 1.205 8 L HN 0.802 nan 8.230 nan 0.000 0.422 9 A N 3.263 125.957 122.820 -0.210 0.000 2.529 9 A HA 0.628 4.950 4.320 0.002 0.000 0.269 9 A C -0.027 177.532 177.584 -0.042 0.000 1.509 9 A CA -0.549 51.385 52.037 -0.173 0.000 0.857 9 A CB 0.119 19.135 19.000 0.027 0.000 1.531 9 A HN 0.349 nan 8.150 nan 0.000 0.541 10 V N 1.801 121.705 119.914 -0.015 0.000 2.617 10 V HA 0.076 4.197 4.120 0.002 0.000 0.304 10 V C -0.152 175.986 176.094 0.073 0.000 1.040 10 V CA 1.445 63.758 62.300 0.021 0.000 1.149 10 V CB -0.227 31.603 31.823 0.012 0.000 0.914 10 V HN 0.913 nan 8.190 nan 0.000 0.487 11 D N 4.405 124.863 120.400 0.096 0.000 2.800 11 D HA -0.210 4.431 4.640 0.002 0.000 0.232 11 D C 0.773 177.225 176.300 0.254 0.000 1.137 11 D CA 0.842 54.935 54.000 0.157 0.000 0.718 11 D CB -0.874 40.035 40.800 0.181 0.000 1.084 11 D HN 0.913 nan 8.370 nan 0.000 0.432 12 R N -2.780 117.836 120.500 0.193 0.000 3.641 12 R HA -0.213 4.128 4.340 0.002 0.000 0.286 12 R C 0.044 176.475 176.300 0.219 0.000 1.153 12 R CA 0.724 56.965 56.100 0.234 0.000 0.775 12 R CB -2.210 28.297 30.300 0.344 0.000 1.215 12 R HN 0.245 nan 8.270 nan 0.000 0.474 13 V N 2.049 122.003 119.914 0.067 0.000 2.555 13 V HA 0.100 4.221 4.120 0.002 0.000 0.286 13 V C 1.862 178.029 176.094 0.122 0.000 1.044 13 V CA 0.681 62.913 62.300 -0.113 0.000 1.026 13 V CB 1.200 32.958 31.823 -0.108 0.000 0.981 13 V HN 0.371 nan 8.190 nan 0.000 0.480 14 I N 1.526 122.181 120.570 0.143 0.000 4.312 14 I HA 0.651 4.823 4.170 0.002 0.000 0.324 14 I C 0.771 177.025 176.117 0.228 0.000 1.298 14 I CA 0.291 61.776 61.300 0.307 0.000 1.231 14 I CB 0.756 38.944 38.000 0.314 0.000 1.152 14 I HN 0.623 nan 8.210 nan 0.000 0.421 15 G N 1.449 110.286 108.800 0.063 0.000 2.682 15 G HA2 0.687 4.648 3.960 0.002 0.000 0.290 15 G HA3 0.687 4.648 3.960 0.002 0.000 0.290 15 G C -1.643 173.205 174.900 -0.087 0.000 1.425 15 G CA -0.611 44.458 45.100 -0.051 0.000 0.807 15 G HN 0.086 nan 8.290 nan 0.000 0.482 16 M N 0.418 119.946 119.600 -0.120 0.000 2.342 16 M HA 0.415 4.896 4.480 0.002 0.000 0.276 16 M C -1.002 175.232 176.300 -0.110 0.000 1.054 16 M CA -0.226 55.012 55.300 -0.102 0.000 0.930 16 M CB 1.493 34.029 32.600 -0.107 0.000 1.929 16 M HN 0.628 nan 8.290 nan 0.000 0.492 17 E N 2.089 122.235 120.200 -0.090 0.000 2.440 17 E HA -0.251 4.100 4.350 0.002 0.000 0.246 17 E C -0.389 176.150 176.600 -0.102 0.000 1.165 17 E CA 1.363 57.709 56.400 -0.090 0.000 0.726 17 E CB -2.216 27.435 29.700 -0.082 0.000 1.271 17 E HN 0.994 nan 8.360 nan 0.000 0.397 18 N N -1.647 116.988 118.700 -0.108 0.000 2.754 18 N HA -0.237 4.504 4.740 0.002 0.000 0.248 18 N C -0.919 174.523 175.510 -0.112 0.000 1.093 18 N CA 1.338 54.327 53.050 -0.102 0.000 0.699 18 N CB -0.742 37.689 38.487 -0.093 0.000 1.016 18 N HN 0.730 nan 8.380 nan 0.000 0.552 19 A N -0.322 122.411 122.820 -0.145 0.000 2.589 19 A HA 0.662 4.983 4.320 0.002 0.000 0.296 19 A C -0.357 177.033 177.584 -0.323 0.000 1.062 19 A CA -0.675 51.240 52.037 -0.202 0.000 0.686 19 A CB 0.974 19.858 19.000 -0.194 0.000 1.282 19 A HN 0.137 nan 8.150 nan 0.000 0.404 20 M N 3.187 122.520 119.600 -0.445 0.000 2.264 20 M HA 0.211 4.692 4.480 0.002 0.000 0.340 20 M C -1.595 173.984 176.300 -1.202 0.000 1.420 20 M CA -1.536 53.194 55.300 -0.949 0.000 1.254 20 M CB 0.587 32.778 32.600 -0.682 0.000 1.575 20 M HN 0.529 nan 8.290 nan 0.000 0.452 21 P HA -0.190 nan 4.420 nan 0.000 0.214 21 P C -0.102 176.902 177.300 -0.492 0.000 1.172 21 P CA 1.321 64.064 63.100 -0.594 0.000 0.925 21 P CB -0.299 31.212 31.700 -0.315 0.000 0.793 22 W N 0.500 121.808 121.300 0.013 0.000 1.918 22 W HA 0.192 4.854 4.660 0.003 0.000 0.355 22 W C 0.043 176.566 176.519 0.006 0.000 1.368 22 W CA -0.299 57.077 57.345 0.052 0.000 1.412 22 W CB -1.025 28.482 29.460 0.078 0.000 1.309 22 W HN -0.107 nan 8.180 nan 0.000 0.667 23 N N 0.732 119.635 118.700 0.338 0.000 2.549 23 N HA 0.369 5.110 4.740 0.002 0.000 0.281 23 N C -2.308 173.306 175.510 0.174 0.000 1.084 23 N CA -0.528 52.639 53.050 0.195 0.000 0.862 23 N CB 0.630 39.146 38.487 0.049 0.000 1.333 23 N HN 0.498 nan 8.380 nan 0.000 0.523 24 L N 5.891 127.222 121.223 0.181 0.000 2.442 24 L HA 0.514 4.855 4.340 0.002 0.000 0.261 24 L C -1.821 175.027 176.870 -0.036 0.000 1.000 24 L CA -1.483 53.326 54.840 -0.051 0.000 0.882 24 L CB 2.353 44.256 42.059 -0.260 0.000 1.207 24 L HN 0.489 nan 8.230 nan 0.000 0.443 25 P HA -0.050 nan 4.420 nan 0.000 0.223 25 P C 1.388 178.699 177.300 0.018 0.000 1.151 25 P CA 0.898 64.002 63.100 0.007 0.000 0.787 25 P CB 0.457 32.160 31.700 0.004 0.000 0.788 26 A N 0.007 122.797 122.820 -0.051 0.000 1.933 26 A HA -0.255 4.066 4.320 0.002 0.000 0.218 26 A C 2.160 179.865 177.584 0.202 0.000 1.175 26 A CA 2.219 54.274 52.037 0.031 0.000 0.628 26 A CB -1.498 17.437 19.000 -0.109 0.000 0.814 26 A HN 0.158 nan 8.150 nan 0.000 0.444 27 D N -0.248 120.207 120.400 0.092 0.000 2.084 27 D HA -0.109 4.532 4.640 0.002 0.000 0.196 27 D C 1.789 178.303 176.300 0.356 0.000 0.985 27 D CA 1.369 55.539 54.000 0.283 0.000 0.826 27 D CB -0.232 40.620 40.800 0.087 0.000 0.978 27 D HN 0.363 nan 8.370 nan 0.000 0.456 28 L N 0.266 121.620 121.223 0.218 0.000 2.042 28 L HA -0.108 4.234 4.340 0.002 0.000 0.210 28 L C 2.629 179.635 176.870 0.227 0.000 1.076 28 L CA 1.357 56.322 54.840 0.207 0.000 0.749 28 L CB -0.588 41.534 42.059 0.105 0.000 0.893 28 L HN 0.078 nan 8.230 nan 0.000 0.432 29 A N -0.074 122.847 122.820 0.169 0.000 1.908 29 A HA -0.271 4.050 4.320 0.002 0.000 0.218 29 A C 2.168 179.818 177.584 0.111 0.000 1.181 29 A CA 1.737 53.844 52.037 0.118 0.000 0.627 29 A CB -1.146 17.915 19.000 0.101 0.000 0.818 29 A HN 0.751 nan 8.150 nan 0.000 0.445 30 W N -0.154 121.098 121.300 -0.081 0.000 2.465 30 W HA -0.155 4.506 4.660 0.002 0.000 0.268 30 W C 1.597 178.017 176.519 -0.165 0.000 1.242 30 W CA 1.359 58.553 57.345 -0.252 0.000 1.248 30 W CB -0.535 28.538 29.460 -0.645 0.000 1.118 30 W HN 0.379 nan 8.180 nan 0.000 0.587 31 F N 2.268 122.134 119.950 -0.141 0.000 2.098 31 F HA -0.037 4.491 4.527 0.003 0.000 0.294 31 F C 2.676 178.314 175.800 -0.270 0.000 1.107 31 F CA 2.670 60.531 58.000 -0.233 0.000 1.234 31 F CB -0.810 38.174 39.000 -0.027 0.000 1.002 31 F HN -0.239 nan 8.300 nan 0.000 0.472 32 K N 0.423 120.812 120.400 -0.019 0.000 2.044 32 K HA -0.282 4.039 4.320 0.002 0.000 0.210 32 K C 2.488 178.905 176.600 -0.305 0.000 1.049 32 K CA 1.966 58.172 56.287 -0.135 0.000 0.927 32 K CB -0.337 32.168 32.500 0.009 0.000 0.713 32 K HN 0.245 nan 8.250 nan 0.000 0.443 33 R N 0.381 120.702 120.500 -0.297 0.000 2.080 33 R HA -0.117 4.224 4.340 0.002 0.000 0.236 33 R C 1.511 177.520 176.300 -0.485 0.000 1.137 33 R CA 2.016 57.912 56.100 -0.340 0.000 0.943 33 R CB -0.202 29.915 30.300 -0.304 0.000 0.846 33 R HN 0.303 nan 8.270 nan 0.000 0.431 34 N N -0.479 117.778 118.700 -0.738 0.000 2.515 34 N HA -0.062 4.680 4.740 0.002 0.000 0.185 34 N C 0.982 176.031 175.510 -0.768 0.000 1.109 34 N CA 1.439 53.977 53.050 -0.853 0.000 0.903 34 N CB 0.557 38.230 38.487 -1.358 0.000 0.969 34 N HN 0.487 nan 8.380 nan 0.000 0.450 35 T N -2.368 111.739 114.554 -0.745 0.000 2.990 35 T HA 0.220 4.571 4.350 0.002 0.000 0.249 35 T C 0.991 175.438 174.700 -0.422 0.000 1.039 35 T CA -0.323 61.380 62.100 -0.661 0.000 1.036 35 T CB 0.302 68.566 68.868 -1.008 0.000 0.994 35 T HN -0.048 nan 8.240 nan 0.000 0.489 36 L N 3.192 124.196 121.223 -0.366 0.000 2.640 36 L HA 0.009 4.350 4.340 0.002 0.000 0.280 36 L C -0.025 176.730 176.870 -0.190 0.000 1.229 36 L CA 0.846 55.546 54.840 -0.234 0.000 0.919 36 L CB -0.147 41.795 42.059 -0.194 0.000 1.168 36 L HN 0.407 nan 8.230 nan 0.000 0.496 37 D N 1.725 122.039 120.400 -0.144 0.000 2.981 37 D HA -0.170 4.471 4.640 0.002 0.000 0.223 37 D C -0.315 175.916 176.300 -0.115 0.000 1.151 37 D CA 1.134 55.066 54.000 -0.113 0.000 0.827 37 D CB -0.727 40.014 40.800 -0.099 0.000 1.101 37 D HN 0.562 nan 8.370 nan 0.000 0.426 38 K N -0.474 119.843 120.400 -0.139 0.000 2.426 38 K HA 0.548 4.869 4.320 0.002 0.000 0.251 38 K C -2.841 173.687 176.600 -0.121 0.000 0.941 38 K CA -1.933 54.277 56.287 -0.127 0.000 0.808 38 K CB 2.453 34.858 32.500 -0.158 0.000 1.265 38 K HN -0.247 nan 8.250 nan 0.000 0.432 39 P HA -0.022 nan 4.420 nan 0.000 0.268 39 P C -0.806 176.425 177.300 -0.114 0.000 1.204 39 P CA -0.471 62.573 63.100 -0.093 0.000 0.768 39 P CB 0.546 32.204 31.700 -0.070 0.000 0.842 40 V N 1.643 121.484 119.914 -0.120 0.000 2.604 40 V HA 0.670 4.792 4.120 0.002 0.000 0.305 40 V C -0.606 175.398 176.094 -0.149 0.000 1.043 40 V CA -0.821 61.404 62.300 -0.125 0.000 0.888 40 V CB 1.781 33.552 31.823 -0.087 0.000 0.995 40 V HN 0.284 nan 8.190 nan 0.000 0.429 41 I N 6.017 126.470 120.570 -0.194 0.000 2.509 41 I HA 0.741 4.912 4.170 0.002 0.000 0.293 41 I C -0.079 175.888 176.117 -0.251 0.000 1.020 41 I CA -0.598 60.550 61.300 -0.253 0.000 1.088 41 I CB 2.005 39.774 38.000 -0.384 0.000 1.267 41 I HN 0.953 nan 8.210 nan 0.000 0.430 42 M N 3.553 123.027 119.600 -0.210 0.000 2.683 42 M HA 0.764 5.245 4.480 0.002 0.000 0.274 42 M C -0.838 175.386 176.300 -0.127 0.000 1.272 42 M CA -0.629 54.575 55.300 -0.161 0.000 0.833 42 M CB 2.091 34.643 32.600 -0.081 0.000 1.708 42 M HN 0.515 nan 8.290 nan 0.000 0.463 43 G N 0.622 109.378 108.800 -0.074 0.000 2.528 43 G HA2 0.397 4.359 3.960 0.002 0.000 0.289 43 G HA3 0.397 4.359 3.960 0.002 0.000 0.289 43 G C 0.135 175.039 174.900 0.005 0.000 1.192 43 G CA -0.615 44.467 45.100 -0.029 0.000 0.921 43 G HN 1.008 nan 8.290 nan 0.000 0.512 44 R N -0.905 119.592 120.500 -0.006 0.000 2.083 44 R HA -0.136 4.206 4.340 0.002 0.000 0.237 44 R C 2.196 178.580 176.300 0.139 0.000 1.137 44 R CA 2.059 58.207 56.100 0.080 0.000 0.951 44 R CB -0.451 29.891 30.300 0.070 0.000 0.851 44 R HN 0.844 nan 8.270 nan 0.000 0.434 45 H N -1.543 117.596 119.070 0.116 0.000 2.319 45 H HA -0.097 4.460 4.556 0.002 0.000 0.299 45 H C 1.936 177.294 175.328 0.050 0.000 1.092 45 H CA 1.847 57.938 56.048 0.072 0.000 1.302 45 H CB -0.018 29.772 29.762 0.047 0.000 1.373 45 H HN 0.212 nan 8.280 nan 0.000 0.497 46 T N 0.555 115.216 114.554 0.180 0.000 2.881 46 T HA -0.195 4.156 4.350 0.002 0.000 0.270 46 T C 1.616 176.393 174.700 0.128 0.000 1.068 46 T CA 1.009 63.167 62.100 0.098 0.000 1.131 46 T CB -0.200 68.696 68.868 0.046 0.000 0.871 46 T HN 0.558 nan 8.240 nan 0.000 0.479 47 W N 2.064 123.338 121.300 -0.043 0.000 2.441 47 W HA -0.067 4.594 4.660 0.002 0.000 0.302 47 W C 1.648 178.162 176.519 -0.009 0.000 1.191 47 W CA 0.610 57.915 57.345 -0.066 0.000 1.327 47 W CB 0.010 29.384 29.460 -0.144 0.000 1.128 47 W HN 0.271 nan 8.180 nan 0.000 0.522 48 E N 0.328 120.469 120.200 -0.098 0.000 2.209 48 E HA -0.224 4.127 4.350 0.002 0.000 0.196 48 E C 2.129 178.601 176.600 -0.214 0.000 0.993 48 E CA 1.456 57.725 56.400 -0.217 0.000 0.819 48 E CB -0.476 29.230 29.700 0.009 0.000 0.745 48 E HN 0.135 nan 8.360 nan 0.000 0.477 49 S N 0.357 115.980 115.700 -0.127 0.000 2.414 49 S HA -0.014 4.457 4.470 0.002 0.000 0.227 49 S C 1.949 176.452 174.600 -0.162 0.000 1.022 49 S CA 0.337 58.466 58.200 -0.118 0.000 0.958 49 S CB 0.037 63.197 63.200 -0.067 0.000 0.797 49 S HN 0.171 nan 8.310 nan 0.000 0.493 50 I N 0.180 120.634 120.570 -0.193 0.000 2.703 50 I HA 0.190 4.362 4.170 0.002 0.000 0.259 50 I C 2.208 178.137 176.117 -0.314 0.000 1.151 50 I CA 0.653 61.842 61.300 -0.186 0.000 1.470 50 I CB -0.506 37.448 38.000 -0.077 0.000 1.112 50 I HN 0.469 nan 8.210 nan 0.000 0.437 51 G N 1.518 109.955 108.800 -0.605 0.000 2.353 51 G HA2 -0.359 3.603 3.960 0.002 0.000 0.258 51 G HA3 -0.359 3.603 3.960 0.002 0.000 0.258 51 G C 0.628 175.157 174.900 -0.618 0.000 1.013 51 G CA 0.711 45.407 45.100 -0.673 0.000 0.622 51 G HN 0.448 nan 8.290 nan 0.000 0.535 52 R N 0.957 121.233 120.500 -0.374 0.000 2.673 52 R HA 0.564 4.906 4.340 0.002 0.000 0.281 52 R C -2.459 173.963 176.300 0.204 0.000 0.991 52 R CA -1.784 54.288 56.100 -0.046 0.000 0.896 52 R CB 2.140 32.430 30.300 -0.017 0.000 1.201 52 R HN 0.095 nan 8.270 nan 0.000 0.457 53 P HA -0.039 nan 4.420 nan 0.000 0.267 53 P C -0.671 176.733 177.300 0.174 0.000 1.201 53 P CA 0.153 63.444 63.100 0.319 0.000 0.775 53 P CB 0.576 32.380 31.700 0.174 0.000 0.854 54 L N 3.893 125.199 121.223 0.139 0.000 2.313 54 L HA 0.258 4.599 4.340 0.002 0.000 0.282 54 L C -1.923 174.975 176.870 0.046 0.000 1.092 54 L CA -2.092 52.806 54.840 0.097 0.000 0.831 54 L CB 0.202 42.330 42.059 0.115 0.000 1.159 54 L HN 0.211 nan 8.230 nan 0.000 0.442 55 P HA 0.082 nan 4.420 nan 0.000 0.267 55 P C 0.652 177.942 177.300 -0.015 0.000 1.209 55 P CA 0.260 63.367 63.100 0.011 0.000 0.763 55 P CB 0.811 32.519 31.700 0.013 0.000 0.816 56 G N 2.263 111.050 108.800 -0.023 0.000 2.198 56 G HA2 -0.253 3.708 3.960 0.002 0.000 0.257 56 G HA3 -0.253 3.708 3.960 0.002 0.000 0.257 56 G C -0.116 174.749 174.900 -0.058 0.000 1.042 56 G CA -0.369 44.707 45.100 -0.040 0.000 0.791 56 G HN 0.627 nan 8.290 nan 0.000 0.502 57 R N -1.096 119.372 120.500 -0.054 0.000 2.604 57 R HA 0.451 4.793 4.340 0.002 0.000 0.270 57 R C -0.300 175.960 176.300 -0.067 0.000 1.052 57 R CA -1.002 55.055 56.100 -0.072 0.000 0.902 57 R CB 1.531 31.779 30.300 -0.086 0.000 1.233 57 R HN 0.191 nan 8.270 nan 0.000 0.455 58 K N 2.025 122.378 120.400 -0.078 0.000 2.297 58 K HA 0.194 4.515 4.320 0.002 0.000 0.286 58 K C -0.788 175.744 176.600 -0.113 0.000 1.053 58 K CA -0.131 56.105 56.287 -0.086 0.000 0.940 58 K CB 0.581 33.034 32.500 -0.078 0.000 1.019 58 K HN 0.514 nan 8.250 nan 0.000 0.475 59 N N 6.291 124.903 118.700 -0.148 0.000 2.444 59 N HA 0.250 4.992 4.740 0.002 0.000 0.262 59 N C -0.690 174.632 175.510 -0.314 0.000 0.974 59 N CA -0.499 52.422 53.050 -0.216 0.000 0.933 59 N CB 1.128 39.473 38.487 -0.236 0.000 1.137 59 N HN 0.409 nan 8.380 nan 0.000 0.498 60 I N 3.071 123.466 120.570 -0.290 0.000 2.412 60 I HA 0.491 4.662 4.170 0.002 0.000 0.296 60 I C -0.084 175.787 176.117 -0.411 0.000 0.987 60 I CA -0.747 60.367 61.300 -0.310 0.000 1.180 60 I CB 1.631 39.524 38.000 -0.179 0.000 1.340 60 I HN 0.274 nan 8.210 nan 0.000 0.455 61 I N 6.507 126.752 120.570 -0.542 0.000 2.447 61 I HA 0.345 4.517 4.170 0.002 0.000 0.287 61 I C -0.485 175.454 176.117 -0.298 0.000 1.023 61 I CA -0.557 60.379 61.300 -0.607 0.000 1.083 61 I CB 2.318 39.503 38.000 -1.359 0.000 1.245 61 I HN 0.431 nan 8.210 nan 0.000 0.434 62 L N 4.864 126.011 121.223 -0.128 0.000 2.278 62 L HA 0.324 4.665 4.340 0.002 0.000 0.287 62 L C 0.191 177.105 176.870 0.074 0.000 1.072 62 L CA 0.300 55.150 54.840 0.016 0.000 0.819 62 L CB 1.092 43.187 42.059 0.060 0.000 1.176 62 L HN 0.607 nan 8.230 nan 0.000 0.435 63 S N 0.867 116.659 115.700 0.155 0.000 2.649 63 S HA 0.195 4.666 4.470 0.002 0.000 0.274 63 S C 0.716 175.390 174.600 0.124 0.000 1.176 63 S CA -0.645 57.663 58.200 0.180 0.000 0.988 63 S CB 1.728 65.157 63.200 0.381 0.000 1.071 63 S HN 0.638 nan 8.310 nan 0.000 0.478 64 S N 2.818 118.562 115.700 0.073 0.000 2.420 64 S HA -0.098 4.374 4.470 0.002 0.000 0.237 64 S C 0.832 175.453 174.600 0.035 0.000 1.023 64 S CA 1.179 59.407 58.200 0.048 0.000 0.991 64 S CB -0.115 63.104 63.200 0.032 0.000 0.792 64 S HN 0.727 nan 8.310 nan 0.000 0.488 65 Q N 0.731 120.552 119.800 0.035 0.000 2.193 65 Q HA 0.372 4.713 4.340 0.002 0.000 0.246 65 Q C -2.506 173.451 176.000 -0.073 0.000 0.959 65 Q CA -2.395 53.399 55.803 -0.015 0.000 0.904 65 Q CB 0.080 28.803 28.738 -0.025 0.000 1.238 65 Q HN 0.073 nan 8.270 nan 0.000 0.469 66 P HA -0.062 nan 4.420 nan 0.000 0.272 66 P C -0.562 176.408 177.300 -0.550 0.000 1.243 66 P CA -0.046 62.910 63.100 -0.240 0.000 0.803 66 P CB 0.218 31.804 31.700 -0.190 0.000 0.974 67 G N -1.003 107.354 108.800 -0.739 0.000 2.325 67 G HA2 0.404 4.365 3.960 0.002 0.000 0.298 67 G HA3 0.404 4.365 3.960 0.002 0.000 0.298 67 G C 0.679 174.993 174.900 -0.977 0.000 1.134 67 G CA -0.258 43.893 45.100 -1.582 0.000 0.876 67 G HN 0.529 nan 8.290 nan 0.000 0.452 68 T N -1.299 112.692 114.554 -0.939 0.000 3.069 68 T HA 0.189 4.540 4.350 0.002 0.000 0.252 68 T C 0.206 174.948 174.700 0.070 0.000 1.053 68 T CA 0.017 61.978 62.100 -0.232 0.000 0.964 68 T CB 0.391 69.236 68.868 -0.038 0.000 1.005 68 T HN 0.426 nan 8.240 nan 0.000 0.532 69 D N -0.136 120.401 120.400 0.228 0.000 2.947 69 D HA 0.245 4.887 4.640 0.002 0.000 0.224 69 D C -0.940 175.551 176.300 0.318 0.000 1.230 69 D CA -0.366 53.844 54.000 0.351 0.000 0.871 69 D CB 2.248 43.405 40.800 0.595 0.000 1.671 69 D HN -0.191 nan 8.370 nan 0.000 0.507 70 D N 1.773 122.286 120.400 0.189 0.000 2.349 70 D HA 0.107 4.748 4.640 0.002 0.000 0.214 70 D C 1.352 177.719 176.300 0.111 0.000 1.063 70 D CA 0.083 54.169 54.000 0.143 0.000 0.847 70 D CB 0.444 41.291 40.800 0.080 0.000 0.933 70 D HN 0.315 nan 8.370 nan 0.000 0.513 71 R N 0.189 120.766 120.500 0.127 0.000 2.339 71 R HA 0.034 4.375 4.340 0.002 0.000 0.199 71 R C 0.838 177.132 176.300 -0.011 0.000 1.018 71 R CA 0.286 56.434 56.100 0.081 0.000 1.036 71 R CB 0.275 30.662 30.300 0.145 0.000 0.899 71 R HN 0.083 nan 8.270 nan 0.000 0.473 72 V N -4.537 115.336 119.914 -0.067 0.000 3.160 72 V HA 0.461 4.583 4.120 0.002 0.000 0.310 72 V C -0.406 175.574 176.094 -0.190 0.000 1.181 72 V CA -1.062 61.076 62.300 -0.269 0.000 1.047 72 V CB 2.232 33.606 31.823 -0.749 0.000 1.068 72 V HN -0.220 nan 8.190 nan 0.000 0.441 73 T N 2.133 116.515 114.554 -0.286 0.000 2.733 73 T HA 0.483 4.835 4.350 0.002 0.000 0.294 73 T C -1.030 173.518 174.700 -0.253 0.000 0.956 73 T CA 0.339 62.348 62.100 -0.153 0.000 0.987 73 T CB 0.237 69.034 68.868 -0.117 0.000 0.920 73 T HN 0.644 nan 8.240 nan 0.000 0.470 74 W N 3.505 124.725 121.300 -0.134 0.000 2.417 74 W HA 0.586 5.247 4.660 0.003 0.000 0.317 74 W C -0.013 176.462 176.519 -0.072 0.000 1.121 74 W CA -0.699 56.574 57.345 -0.120 0.000 1.208 74 W CB 0.906 30.302 29.460 -0.107 0.000 1.253 74 W HN 0.513 nan 8.180 nan 0.000 0.533 75 V N -0.019 119.979 119.914 0.140 0.000 3.040 75 V HA 0.573 4.694 4.120 0.002 0.000 0.312 75 V C -0.103 176.055 176.094 0.107 0.000 1.115 75 V CA -1.560 60.797 62.300 0.095 0.000 0.998 75 V CB 2.412 34.263 31.823 0.047 0.000 1.042 75 V HN 0.635 nan 8.190 nan 0.000 0.433 76 K N 1.433 121.880 120.400 0.079 0.000 2.414 76 K HA 0.459 4.780 4.320 0.002 0.000 0.204 76 K C 0.135 176.765 176.600 0.050 0.000 1.026 76 K CA 0.537 56.865 56.287 0.068 0.000 1.108 76 K CB 0.680 33.210 32.500 0.051 0.000 0.855 76 K HN 1.022 nan 8.250 nan 0.000 0.517 77 S N -2.479 113.251 115.700 0.051 0.000 2.615 77 S HA 0.154 4.625 4.470 0.002 0.000 0.268 77 S C 0.752 175.376 174.600 0.039 0.000 1.146 77 S CA -0.930 57.288 58.200 0.031 0.000 0.818 77 S CB 1.106 64.312 63.200 0.011 0.000 1.111 77 S HN -0.204 nan 8.310 nan 0.000 0.465 78 V N 1.271 121.171 119.914 -0.023 0.000 2.343 78 V HA -0.133 3.989 4.120 0.002 0.000 0.247 78 V C 2.119 178.181 176.094 -0.054 0.000 1.051 78 V CA 2.327 64.560 62.300 -0.112 0.000 1.036 78 V CB -0.902 30.668 31.823 -0.421 0.000 0.654 78 V HN 0.896 nan 8.190 nan 0.000 0.451 79 D N -0.338 120.033 120.400 -0.048 0.000 2.117 79 D HA -0.174 4.467 4.640 0.002 0.000 0.198 79 D C 2.200 178.512 176.300 0.020 0.000 0.982 79 D CA 1.344 55.333 54.000 -0.017 0.000 0.828 79 D CB -0.136 40.652 40.800 -0.020 0.000 0.967 79 D HN 0.548 nan 8.370 nan 0.000 0.464 80 E N 0.351 120.567 120.200 0.025 0.000 2.110 80 E HA -0.156 4.195 4.350 0.002 0.000 0.193 80 E C 1.916 178.547 176.600 0.051 0.000 0.988 80 E CA 0.907 57.328 56.400 0.035 0.000 0.804 80 E CB 0.086 29.808 29.700 0.035 0.000 0.745 80 E HN 0.162 nan 8.360 nan 0.000 0.458 81 A N 0.728 123.600 122.820 0.086 0.000 1.929 81 A HA -0.106 4.215 4.320 0.002 0.000 0.216 81 A C 2.077 179.728 177.584 0.112 0.000 1.176 81 A CA 0.904 53.006 52.037 0.108 0.000 0.628 81 A CB -0.393 18.730 19.000 0.206 0.000 0.816 81 A HN 0.264 nan 8.150 nan 0.000 0.444 82 I N -0.357 120.301 120.570 0.148 0.000 2.353 82 I HA -0.201 3.971 4.170 0.002 0.000 0.248 82 I C 2.876 179.032 176.117 0.065 0.000 1.119 82 I CA 0.893 62.270 61.300 0.128 0.000 1.417 82 I CB -0.250 37.833 38.000 0.140 0.000 1.078 82 I HN 0.341 nan 8.210 nan 0.000 0.421 83 A N 0.836 123.685 122.820 0.048 0.000 1.930 83 A HA -0.072 4.250 4.320 0.002 0.000 0.217 83 A C 2.527 180.123 177.584 0.020 0.000 1.175 83 A CA 1.492 53.546 52.037 0.029 0.000 0.627 83 A CB -0.692 18.322 19.000 0.022 0.000 0.815 83 A HN 0.398 nan 8.150 nan 0.000 0.443 84 A N -1.101 121.731 122.820 0.020 0.000 2.076 84 A HA -0.164 4.158 4.320 0.002 0.000 0.220 84 A C 2.077 179.657 177.584 -0.007 0.000 1.160 84 A CA 1.635 53.674 52.037 0.004 0.000 0.653 84 A CB -1.122 17.876 19.000 -0.003 0.000 0.801 84 A HN 0.610 nan 8.150 nan 0.000 0.455 85 C N -1.783 117.517 119.300 0.001 0.000 2.481 85 C HA 0.441 4.902 4.460 0.002 0.000 0.275 85 C C 1.819 176.805 174.990 -0.007 0.000 1.419 85 C CA 0.133 59.145 59.018 -0.009 0.000 1.773 85 C CB -1.644 26.096 27.740 -0.000 0.000 1.862 85 C HN 1.104 nan 8.230 nan 0.000 0.530 86 G N 1.791 110.592 108.800 0.001 0.000 2.642 86 G HA2 -0.167 3.794 3.960 0.002 0.000 0.231 86 G HA3 -0.167 3.794 3.960 0.002 0.000 0.231 86 G C -0.655 174.247 174.900 0.004 0.000 1.338 86 G CA 0.090 45.190 45.100 0.001 0.000 0.883 86 G HN 0.556 nan 8.290 nan 0.000 0.570 87 D N 0.561 120.962 120.400 0.001 0.000 2.524 87 D HA 0.405 5.046 4.640 0.002 0.000 0.222 87 D C 0.830 177.129 176.300 -0.002 0.000 1.142 87 D CA 0.229 54.231 54.000 0.003 0.000 0.973 87 D CB 0.600 41.402 40.800 0.002 0.000 1.025 87 D HN 1.094 nan 8.370 nan 0.000 0.519 88 V N -1.063 118.850 119.914 -0.002 0.000 2.881 88 V HA 0.436 4.557 4.120 0.002 0.000 0.316 88 V C -1.566 174.526 176.094 -0.003 0.000 1.070 88 V CA -1.667 60.628 62.300 -0.009 0.000 0.976 88 V CB 1.232 33.044 31.823 -0.018 0.000 1.038 88 V HN -0.025 nan 8.190 nan 0.000 0.446 89 P HA -0.000 nan 4.420 nan 0.000 0.214 89 P C 0.100 177.404 177.300 0.007 0.000 1.163 89 P CA 1.203 64.302 63.100 -0.002 0.000 0.883 89 P CB 0.249 31.943 31.700 -0.011 0.000 0.788 90 E N -0.808 119.391 120.200 -0.002 0.000 2.314 90 E HA 0.461 4.812 4.350 0.002 0.000 0.272 90 E C -1.258 175.339 176.600 -0.005 0.000 0.884 90 E CA -0.638 55.769 56.400 0.012 0.000 0.753 90 E CB 1.291 31.003 29.700 0.020 0.000 1.213 90 E HN -0.115 nan 8.360 nan 0.000 0.432 91 I N 4.354 124.934 120.570 0.016 0.000 2.362 91 I HA 0.265 4.436 4.170 0.002 0.000 0.289 91 I C -0.446 175.660 176.117 -0.018 0.000 0.994 91 I CA -0.932 60.363 61.300 -0.008 0.000 1.158 91 I CB 1.341 39.353 38.000 0.020 0.000 1.315 91 I HN 0.453 nan 8.210 nan 0.000 0.451 92 M N 6.997 126.551 119.600 -0.076 0.000 2.077 92 M HA 0.265 4.746 4.480 0.002 0.000 0.348 92 M C -0.423 175.815 176.300 -0.103 0.000 1.252 92 M CA -0.630 54.617 55.300 -0.087 0.000 1.096 92 M CB 0.885 33.374 32.600 -0.185 0.000 1.568 92 M HN 0.158 nan 8.290 nan 0.000 0.456 93 V N 6.298 126.170 119.914 -0.069 0.000 2.304 93 V HA 0.162 4.284 4.120 0.002 0.000 0.262 93 V C 1.474 177.592 176.094 0.041 0.000 1.061 93 V CA -0.220 61.981 62.300 -0.164 0.000 0.872 93 V CB -0.090 31.568 31.823 -0.276 0.000 1.077 93 V HN 0.841 nan 8.190 nan 0.000 0.480 94 I N 2.297 122.881 120.570 0.023 0.000 3.564 94 I HA 0.320 4.491 4.170 0.002 0.000 0.294 94 I C 1.604 177.692 176.117 -0.048 0.000 1.289 94 I CA 0.580 61.986 61.300 0.176 0.000 1.325 94 I CB -0.742 37.438 38.000 0.301 0.000 1.039 94 I HN 0.579 nan 8.210 nan 0.000 0.474 95 G N 2.204 110.820 108.800 -0.307 0.000 2.699 95 G HA2 -0.128 3.834 3.960 0.002 0.000 0.408 95 G HA3 -0.128 3.834 3.960 0.002 0.000 0.408 95 G C 0.484 175.092 174.900 -0.486 0.000 1.112 95 G CA 0.863 45.597 45.100 -0.611 0.000 0.885 95 G HN 1.333 nan 8.290 nan 0.000 0.690 96 G N -3.849 104.498 108.800 -0.754 0.000 2.328 96 G HA2 0.573 4.535 3.960 0.002 0.000 0.299 96 G HA3 0.573 4.535 3.960 0.002 0.000 0.299 96 G C 0.767 175.596 174.900 -0.118 0.000 1.435 96 G CA 0.659 45.603 45.100 -0.259 0.000 0.865 96 G HN 1.709 nan 8.290 nan 0.000 0.601 97 G N 0.151 109.036 108.800 0.142 0.000 2.628 97 G HA2 -0.218 3.744 3.960 0.002 0.000 0.217 97 G HA3 -0.218 3.744 3.960 0.002 0.000 0.217 97 G C 1.705 176.720 174.900 0.191 0.000 1.240 97 G CA 1.800 47.053 45.100 0.256 0.000 0.792 97 G HN 0.626 nan 8.290 nan 0.000 0.593 98 R N -0.023 120.557 120.500 0.133 0.000 2.152 98 R HA 0.048 4.390 4.340 0.002 0.000 0.232 98 R C 2.618 178.986 176.300 0.113 0.000 1.117 98 R CA 0.408 56.579 56.100 0.117 0.000 0.981 98 R CB -1.278 29.088 30.300 0.110 0.000 0.870 98 R HN 0.367 nan 8.270 nan 0.000 0.451 99 V N 0.087 120.036 119.914 0.058 0.000 2.809 99 V HA -0.181 3.940 4.120 0.002 0.000 0.256 99 V C 1.487 177.687 176.094 0.177 0.000 1.080 99 V CA 1.175 63.527 62.300 0.086 0.000 1.102 99 V CB -0.516 31.254 31.823 -0.088 0.000 0.705 99 V HN 0.158 nan 8.190 nan 0.000 0.475 100 Y N 0.292 120.681 120.300 0.149 0.000 2.286 100 Y HA -0.060 4.491 4.550 0.002 0.000 0.293 100 Y C 2.518 178.441 175.900 0.038 0.000 1.124 100 Y CA 0.944 59.097 58.100 0.088 0.000 1.178 100 Y CB -0.352 38.092 38.460 -0.028 0.000 1.010 100 Y HN 0.280 nan 8.280 nan 0.000 0.536 101 E N 0.106 120.416 120.200 0.184 0.000 2.077 101 E HA -0.260 4.091 4.350 0.002 0.000 0.193 101 E C 1.917 178.578 176.600 0.100 0.000 0.989 101 E CA 1.556 58.012 56.400 0.095 0.000 0.800 101 E CB 0.030 29.777 29.700 0.079 0.000 0.746 101 E HN 0.601 nan 8.360 nan 0.000 0.452 102 Q N -0.903 118.968 119.800 0.118 0.000 2.123 102 Q HA -0.115 4.227 4.340 0.002 0.000 0.199 102 Q C 1.871 177.845 176.000 -0.043 0.000 0.966 102 Q CA 1.149 56.965 55.803 0.022 0.000 0.845 102 Q CB -0.036 28.695 28.738 -0.011 0.000 0.907 102 Q HN 0.278 nan 8.270 nan 0.000 0.439 103 F N 0.111 120.111 119.950 0.082 0.000 2.335 103 F HA -0.060 4.468 4.527 0.002 0.000 0.296 103 F C 1.933 177.811 175.800 0.129 0.000 1.091 103 F CA 0.089 58.151 58.000 0.103 0.000 1.399 103 F CB -0.068 39.002 39.000 0.118 0.000 1.067 103 F HN 0.044 nan 8.300 nan 0.000 0.520 104 L N 1.720 123.113 121.223 0.283 0.000 2.021 104 L HA -0.183 4.159 4.340 0.002 0.000 0.215 104 L C -0.764 176.253 176.870 0.245 0.000 1.074 104 L CA 2.349 57.326 54.840 0.229 0.000 0.760 104 L CB -1.857 40.269 42.059 0.112 0.000 0.889 104 L HN -0.061 nan 8.230 nan 0.000 0.433 105 P HA -0.180 nan 4.420 nan 0.000 0.219 105 P C 0.927 178.297 177.300 0.117 0.000 1.146 105 P CA 1.712 64.889 63.100 0.127 0.000 0.808 105 P CB -0.072 31.665 31.700 0.061 0.000 0.779 106 K N -1.526 118.950 120.400 0.127 0.000 2.353 106 K HA 0.318 4.639 4.320 0.002 0.000 0.195 106 K C 0.817 177.528 176.600 0.184 0.000 1.031 106 K CA -0.181 56.176 56.287 0.118 0.000 1.079 106 K CB 0.325 32.872 32.500 0.079 0.000 0.857 106 K HN 0.021 nan 8.250 nan 0.000 0.535 107 A N 1.434 124.415 122.820 0.267 0.000 2.462 107 A HA 0.036 4.357 4.320 0.002 0.000 0.243 107 A C 0.480 178.250 177.584 0.309 0.000 1.076 107 A CA -0.035 52.194 52.037 0.319 0.000 0.773 107 A CB 0.423 19.655 19.000 0.387 0.000 1.010 107 A HN 0.186 nan 8.150 nan 0.000 0.493 108 Q N 0.060 120.007 119.800 0.244 0.000 2.352 108 Q HA 0.156 4.497 4.340 0.002 0.000 0.212 108 Q C 0.133 176.286 176.000 0.255 0.000 0.888 108 Q CA 0.963 56.864 55.803 0.164 0.000 0.934 108 Q CB 0.395 29.189 28.738 0.093 0.000 1.093 108 Q HN 0.806 nan 8.270 nan 0.000 0.523 109 K N -0.656 119.934 120.400 0.317 0.000 2.562 109 K HA 0.481 4.802 4.320 0.002 0.000 0.267 109 K C -1.634 175.010 176.600 0.072 0.000 0.938 109 K CA -0.643 55.787 56.287 0.239 0.000 0.840 109 K CB 1.153 33.651 32.500 -0.003 0.000 1.390 109 K HN -0.075 nan 8.250 nan 0.000 0.428 110 L N 2.810 123.973 121.223 -0.100 0.000 2.356 110 L HA 0.450 4.792 4.340 0.002 0.000 0.277 110 L C -1.336 175.427 176.870 -0.178 0.000 0.996 110 L CA -1.087 53.629 54.840 -0.207 0.000 0.822 110 L CB 1.409 43.146 42.059 -0.536 0.000 1.256 110 L HN 0.612 nan 8.230 nan 0.000 0.413 111 Y N 4.317 124.635 120.300 0.030 0.000 2.504 111 Y HA 0.490 5.041 4.550 0.002 0.000 0.339 111 Y C -0.170 175.813 175.900 0.138 0.000 0.974 111 Y CA -0.355 57.855 58.100 0.185 0.000 1.232 111 Y CB 0.783 39.345 38.460 0.170 0.000 1.108 111 Y HN 0.338 nan 8.280 nan 0.000 0.509 112 L N 3.112 124.458 121.223 0.206 0.000 2.322 112 L HA 0.553 4.895 4.340 0.002 0.000 0.281 112 L C -0.104 176.758 176.870 -0.012 0.000 1.014 112 L CA -0.648 54.136 54.840 -0.093 0.000 0.815 112 L CB 1.909 43.734 42.059 -0.390 0.000 1.247 112 L HN 0.406 nan 8.230 nan 0.000 0.421 113 T N 1.598 116.079 114.554 -0.120 0.000 2.801 113 T HA 0.296 4.647 4.350 0.002 0.000 0.306 113 T C -0.310 174.203 174.700 -0.311 0.000 1.020 113 T CA -0.433 61.603 62.100 -0.106 0.000 0.948 113 T CB -0.153 68.701 68.868 -0.023 0.000 0.962 113 T HN 0.317 nan 8.240 nan 0.000 0.465 114 H N 4.221 123.196 119.070 -0.157 0.000 2.782 114 H HA 0.269 4.826 4.556 0.002 0.000 0.285 114 H C 0.204 175.418 175.328 -0.190 0.000 1.093 114 H CA -0.286 55.664 56.048 -0.162 0.000 1.410 114 H CB 0.730 30.438 29.762 -0.090 0.000 1.439 114 H HN 0.456 nan 8.280 nan 0.000 0.469 115 I N 3.223 123.660 120.570 -0.221 0.000 2.325 115 I HA -0.006 4.165 4.170 0.002 0.000 0.291 115 I C 0.275 176.285 176.117 -0.177 0.000 1.019 115 I CA -0.523 60.615 61.300 -0.269 0.000 1.302 115 I CB 1.044 38.680 38.000 -0.606 0.000 1.401 115 I HN 0.394 nan 8.210 nan 0.000 0.485 116 D N 5.695 126.036 120.400 -0.098 0.000 2.841 116 D HA 0.274 4.915 4.640 0.002 0.000 0.244 116 D C 0.419 176.570 176.300 -0.248 0.000 1.228 116 D CA 0.311 54.263 54.000 -0.080 0.000 0.872 116 D CB 0.134 40.956 40.800 0.037 0.000 1.082 116 D HN 0.588 nan 8.370 nan 0.000 0.457 117 A N 1.083 123.672 122.820 -0.385 0.000 2.365 117 A HA 0.538 4.859 4.320 0.002 0.000 0.318 117 A C -0.146 177.324 177.584 -0.191 0.000 1.091 117 A CA -0.889 50.806 52.037 -0.569 0.000 0.763 117 A CB 1.104 19.618 19.000 -0.810 0.000 1.248 117 A HN 0.195 nan 8.150 nan 0.000 0.442 118 E N 1.491 121.628 120.200 -0.105 0.000 2.376 118 E HA 0.473 4.824 4.350 0.002 0.000 0.236 118 E C -0.669 175.948 176.600 0.028 0.000 0.962 118 E CA -0.634 55.758 56.400 -0.013 0.000 0.768 118 E CB 0.977 30.675 29.700 -0.002 0.000 1.236 118 E HN 0.634 nan 8.360 nan 0.000 0.431 119 V N 0.614 120.564 119.914 0.061 0.000 2.881 119 V HA 0.479 4.601 4.120 0.002 0.000 0.316 119 V C -0.330 175.792 176.094 0.047 0.000 1.070 119 V CA -0.756 61.581 62.300 0.063 0.000 0.976 119 V CB 1.869 33.744 31.823 0.087 0.000 1.038 119 V HN 0.552 nan 8.190 nan 0.000 0.446 120 E N 2.689 122.905 120.200 0.027 0.000 2.283 120 E HA 0.717 5.068 4.350 0.002 0.000 0.271 120 E C 0.027 176.619 176.600 -0.013 0.000 1.031 120 E CA -0.216 56.195 56.400 0.019 0.000 0.868 120 E CB 1.643 31.358 29.700 0.025 0.000 1.094 120 E HN 1.167 nan 8.360 nan 0.000 0.401 121 G N 0.363 109.143 108.800 -0.035 0.000 2.684 121 G HA2 0.371 4.332 3.960 0.002 0.000 0.290 121 G HA3 0.371 4.332 3.960 0.002 0.000 0.290 121 G C -0.890 173.989 174.900 -0.036 0.000 1.425 121 G CA -0.735 44.322 45.100 -0.072 0.000 0.822 121 G HN 0.461 nan 8.290 nan 0.000 0.482 122 D N -1.380 119.008 120.400 -0.020 0.000 2.431 122 D HA 0.229 4.870 4.640 0.002 0.000 0.213 122 D C 0.364 176.708 176.300 0.074 0.000 1.130 122 D CA -0.082 53.942 54.000 0.040 0.000 0.834 122 D CB 0.819 41.628 40.800 0.014 0.000 0.985 122 D HN 0.249 nan 8.370 nan 0.000 0.504 123 T N 0.069 114.641 114.554 0.029 0.000 2.928 123 T HA 0.330 4.682 4.350 0.002 0.000 0.296 123 T C -0.955 173.776 174.700 0.052 0.000 1.000 123 T CA -0.618 61.539 62.100 0.095 0.000 0.989 123 T CB 1.948 70.865 68.868 0.082 0.000 1.005 123 T HN 0.073 nan 8.240 nan 0.000 0.442 124 H N 0.805 119.969 119.070 0.156 0.000 2.737 124 H HA 0.505 5.062 4.556 0.002 0.000 0.358 124 H C -0.967 174.512 175.328 0.252 0.000 1.187 124 H CA -0.694 55.469 56.048 0.192 0.000 1.221 124 H CB 1.971 31.821 29.762 0.146 0.000 1.799 124 H HN 0.481 nan 8.280 nan 0.000 0.568 125 F N 2.109 122.199 119.950 0.235 0.000 2.375 125 F HA 0.282 4.811 4.527 0.002 0.000 0.333 125 F C -2.123 173.766 175.800 0.148 0.000 1.104 125 F CA -2.273 55.800 58.000 0.122 0.000 1.149 125 F CB 0.726 39.719 39.000 -0.012 0.000 1.190 125 F HN 0.246 nan 8.300 nan 0.000 0.533 126 P HA -0.066 nan 4.420 nan 0.000 0.266 126 P C -1.243 176.005 177.300 -0.086 0.000 1.193 126 P CA 0.240 63.162 63.100 -0.298 0.000 0.770 126 P CB 0.394 31.846 31.700 -0.414 0.000 0.836 127 D N 2.097 122.512 120.400 0.026 0.000 2.483 127 D HA 0.097 4.738 4.640 0.002 0.000 0.220 127 D C -0.622 175.736 176.300 0.097 0.000 1.173 127 D CA -0.292 53.748 54.000 0.066 0.000 0.964 127 D CB -0.770 40.042 40.800 0.021 0.000 1.046 127 D HN 0.195 nan 8.370 nan 0.000 0.517 128 Y N 0.537 120.857 120.300 0.033 0.000 2.307 128 Y HA 0.508 5.060 4.550 0.002 0.000 0.324 128 Y C 0.332 176.320 175.900 0.147 0.000 1.238 128 Y CA -1.091 57.058 58.100 0.080 0.000 1.280 128 Y CB 0.691 39.147 38.460 -0.007 0.000 1.248 128 Y HN -0.011 nan 8.280 nan 0.000 0.508 129 E N 4.752 125.140 120.200 0.314 0.000 2.029 129 E HA 0.136 4.488 4.350 0.002 0.000 0.276 129 E C -1.886 174.956 176.600 0.403 0.000 1.163 129 E CA -2.021 54.518 56.400 0.232 0.000 0.909 129 E CB 1.088 30.926 29.700 0.231 0.000 1.046 129 E HN 0.618 nan 8.360 nan 0.000 0.406 130 P HA -0.146 nan 4.420 nan 0.000 0.216 130 P C 0.733 178.218 177.300 0.308 0.000 1.150 130 P CA 0.867 64.113 63.100 0.244 0.000 0.837 130 P CB 0.452 32.162 31.700 0.018 0.000 0.786 131 D N 0.076 120.586 120.400 0.184 0.000 2.126 131 D HA -0.179 4.463 4.640 0.002 0.000 0.190 131 D C 0.554 176.926 176.300 0.121 0.000 1.001 131 D CA 1.661 55.736 54.000 0.124 0.000 0.841 131 D CB -0.941 39.906 40.800 0.077 0.000 0.949 131 D HN 0.376 nan 8.370 nan 0.000 0.446 132 D N -1.271 119.201 120.400 0.122 0.000 3.060 132 D HA 0.201 4.843 4.640 0.002 0.000 0.245 132 D C -0.781 175.322 176.300 -0.328 0.000 1.274 132 D CA -0.404 53.554 54.000 -0.071 0.000 0.864 132 D CB -0.906 39.816 40.800 -0.130 0.000 1.073 132 D HN 0.236 nan 8.370 nan 0.000 0.473 133 W N -0.172 121.197 121.300 0.116 0.000 3.256 133 W HA 0.371 5.033 4.660 0.002 0.000 0.324 133 W C -0.561 176.017 176.519 0.098 0.000 1.196 133 W CA -1.135 56.284 57.345 0.124 0.000 1.206 133 W CB 1.667 31.251 29.460 0.207 0.000 1.385 133 W HN -0.160 nan 8.180 nan 0.000 0.522 134 E N 1.248 121.625 120.200 0.295 0.000 2.195 134 E HA 0.594 4.946 4.350 0.002 0.000 0.271 134 E C -0.982 175.743 176.600 0.209 0.000 0.923 134 E CA -0.544 55.971 56.400 0.191 0.000 0.790 134 E CB 1.954 31.721 29.700 0.111 0.000 1.155 134 E HN 0.142 nan 8.360 nan 0.000 0.402 135 S N 2.874 118.668 115.700 0.156 0.000 2.452 135 S HA 0.305 4.777 4.470 0.002 0.000 0.284 135 S C 0.435 175.110 174.600 0.125 0.000 1.171 135 S CA -0.246 58.039 58.200 0.142 0.000 1.064 135 S CB 0.533 63.791 63.200 0.097 0.000 0.967 135 S HN 0.586 nan 8.310 nan 0.000 0.484 136 V N 3.343 123.352 119.914 0.159 0.000 3.604 136 V HA 0.603 4.724 4.120 0.002 0.000 0.277 136 V C -0.206 176.035 176.094 0.245 0.000 1.399 136 V CA -0.108 62.289 62.300 0.163 0.000 1.034 136 V CB -0.376 31.537 31.823 0.150 0.000 0.824 136 V HN 0.675 nan 8.190 nan 0.000 0.439 137 F N 0.464 120.472 119.950 0.098 0.000 2.615 137 F HA 0.764 5.292 4.527 0.002 0.000 0.312 137 F C -0.820 175.056 175.800 0.126 0.000 1.119 137 F CA -0.269 57.805 58.000 0.124 0.000 0.979 137 F CB 2.040 41.147 39.000 0.178 0.000 1.266 137 F HN -0.125 nan 8.300 nan 0.000 0.444 138 S N 4.628 119.896 115.700 -0.720 0.000 2.614 138 S HA 0.315 4.787 4.470 0.002 0.000 0.259 138 S C -1.760 172.522 174.600 -0.531 0.000 1.118 138 S CA -0.544 57.407 58.200 -0.415 0.000 1.065 138 S CB 0.576 63.676 63.200 -0.167 0.000 1.121 138 S HN 0.785 nan 8.310 nan 0.000 0.458 139 E N 4.437 124.386 120.200 -0.418 0.000 2.185 139 E HA 0.507 4.858 4.350 0.002 0.000 0.261 139 E C -1.034 175.438 176.600 -0.213 0.000 0.879 139 E CA -0.803 55.434 56.400 -0.273 0.000 0.756 139 E CB 1.046 30.675 29.700 -0.118 0.000 1.152 139 E HN 0.370 nan 8.360 nan 0.000 0.416 140 F N 3.312 123.008 119.950 -0.425 0.000 2.375 140 F HA 0.405 4.933 4.527 0.002 0.000 0.333 140 F C -0.879 174.485 175.800 -0.728 0.000 1.104 140 F CA -0.076 57.643 58.000 -0.468 0.000 1.149 140 F CB 0.886 39.685 39.000 -0.335 0.000 1.190 140 F HN 0.614 nan 8.300 nan 0.000 0.533 141 H N 3.006 121.085 119.070 -1.653 0.000 2.877 141 H HA 0.259 4.816 4.556 0.002 0.000 0.347 141 H C -0.947 173.452 175.328 -1.549 0.000 1.042 141 H CA -0.924 54.263 56.048 -1.434 0.000 1.276 141 H CB 1.157 29.944 29.762 -1.626 0.000 1.681 141 H HN 0.525 nan 8.280 nan 0.000 0.521 142 D N 1.311 121.263 120.400 -0.747 0.000 2.344 142 D HA 0.316 4.957 4.640 0.002 0.000 0.244 142 D C 0.320 176.503 176.300 -0.194 0.000 1.134 142 D CA -0.208 53.561 54.000 -0.385 0.000 0.930 142 D CB 1.196 41.930 40.800 -0.109 0.000 1.175 142 D HN 0.627 nan 8.370 nan 0.000 0.437 143 A N 1.397 124.180 122.820 -0.063 0.000 2.425 143 A HA 0.346 4.668 4.320 0.002 0.000 0.242 143 A C 0.024 177.616 177.584 0.013 0.000 1.077 143 A CA -0.081 51.968 52.037 0.020 0.000 0.781 143 A CB 0.335 19.350 19.000 0.025 0.000 1.020 143 A HN 0.640 nan 8.150 nan 0.000 0.494 144 D N -0.940 119.474 120.400 0.024 0.000 2.798 144 D HA 0.561 5.202 4.640 0.002 0.000 0.308 144 D C 0.701 177.001 176.300 0.000 0.000 1.187 144 D CA 0.047 54.056 54.000 0.015 0.000 1.033 144 D CB 0.596 41.414 40.800 0.030 0.000 1.445 144 D HN 0.452 nan 8.370 nan 0.000 0.550 145 A N -0.826 121.995 122.820 0.001 0.000 1.933 145 A HA -0.181 4.140 4.320 0.002 0.000 0.218 145 A C 1.938 179.515 177.584 -0.012 0.000 1.175 145 A CA 1.829 53.862 52.037 -0.006 0.000 0.628 145 A CB -0.839 18.161 19.000 -0.001 0.000 0.814 145 A HN 0.488 nan 8.150 nan 0.000 0.444 146 Q N 0.121 119.918 119.800 -0.006 0.000 2.212 146 Q HA 0.099 4.440 4.340 0.002 0.000 0.199 146 Q C -0.276 175.708 176.000 -0.028 0.000 0.950 146 Q CA 0.727 56.522 55.803 -0.012 0.000 0.863 146 Q CB 0.241 28.978 28.738 -0.002 0.000 0.944 146 Q HN 0.606 nan 8.270 nan 0.000 0.465 147 N N -0.274 118.409 118.700 -0.029 0.000 2.483 147 N HA 0.099 4.841 4.740 0.002 0.000 0.267 147 N C -0.324 175.147 175.510 -0.063 0.000 0.998 147 N CA 0.049 53.065 53.050 -0.056 0.000 0.918 147 N CB 1.876 40.320 38.487 -0.072 0.000 1.215 147 N HN 0.082 nan 8.380 nan 0.000 0.500 148 S N 0.211 115.816 115.700 -0.159 0.000 2.555 148 S HA -0.008 4.463 4.470 0.002 0.000 0.230 148 S C 0.525 174.900 174.600 -0.376 0.000 0.978 148 S CA 0.620 58.650 58.200 -0.283 0.000 0.934 148 S CB -0.143 62.824 63.200 -0.389 0.000 0.766 148 S HN 0.528 nan 8.310 nan 0.000 0.533 149 H N 1.112 120.208 119.070 0.042 0.000 2.864 149 H HA 0.598 5.155 4.556 0.002 0.000 0.354 149 H C -0.336 175.046 175.328 0.090 0.000 1.208 149 H CA -0.603 55.474 56.048 0.050 0.000 1.191 149 H CB 1.434 31.214 29.762 0.029 0.000 1.889 149 H HN 0.310 nan 8.280 nan 0.000 0.574 150 S N 0.681 116.498 115.700 0.195 0.000 2.554 150 S HA 0.577 5.049 4.470 0.002 0.000 0.278 150 S C -0.781 173.831 174.600 0.020 0.000 1.242 150 S CA -0.667 57.517 58.200 -0.027 0.000 1.051 150 S CB 0.642 63.834 63.200 -0.013 0.000 0.986 150 S HN 0.575 nan 8.310 nan 0.000 0.502 151 Y N -1.702 118.375 120.300 -0.372 0.000 2.644 151 Y HA 0.811 5.362 4.550 0.002 0.000 0.338 151 Y C -0.817 174.838 175.900 -0.408 0.000 1.119 151 Y CA -1.910 55.977 58.100 -0.356 0.000 1.060 151 Y CB 0.727 38.904 38.460 -0.471 0.000 1.294 151 Y HN 0.892 nan 8.280 nan 0.000 0.472 152 C N 2.453 121.625 119.300 -0.213 0.000 2.481 152 C HA 0.738 5.199 4.460 0.002 0.000 0.324 152 C C -1.538 173.350 174.990 -0.170 0.000 1.170 152 C CA -0.837 58.063 59.018 -0.196 0.000 1.361 152 C CB -0.761 26.991 27.740 0.021 0.000 1.977 152 C HN 0.627 nan 8.230 nan 0.000 0.459 153 F N 4.142 124.057 119.950 -0.059 0.000 2.424 153 F HA 0.527 5.056 4.527 0.002 0.000 0.356 153 F C 0.546 176.383 175.800 0.063 0.000 1.110 153 F CA 0.145 57.994 58.000 -0.251 0.000 1.161 153 F CB 0.742 39.385 39.000 -0.594 0.000 1.115 153 F HN 0.638 nan 8.300 nan 0.000 0.507 154 E N 4.280 124.704 120.200 0.374 0.000 2.248 154 E HA 0.624 4.976 4.350 0.002 0.000 0.267 154 E C -1.460 175.403 176.600 0.437 0.000 0.877 154 E CA -0.599 56.039 56.400 0.397 0.000 0.759 154 E CB 1.580 31.472 29.700 0.321 0.000 1.182 154 E HN 0.540 nan 8.360 nan 0.000 0.418 155 I N 5.566 126.391 120.570 0.425 0.000 2.439 155 I HA 0.330 4.502 4.170 0.002 0.000 0.285 155 I C -0.706 175.500 176.117 0.150 0.000 1.021 155 I CA -0.779 60.655 61.300 0.223 0.000 1.091 155 I CB 1.133 39.255 38.000 0.203 0.000 1.242 155 I HN 0.359 nan 8.210 nan 0.000 0.439 156 L N 5.970 127.235 121.223 0.070 0.000 2.329 156 L HA 0.581 4.923 4.340 0.002 0.000 0.279 156 L C -0.301 176.740 176.870 0.285 0.000 1.014 156 L CA -0.642 54.312 54.840 0.191 0.000 0.814 156 L CB 1.829 43.978 42.059 0.150 0.000 1.257 156 L HN 0.562 nan 8.230 nan 0.000 0.424 157 E N 2.567 122.971 120.200 0.340 0.000 2.191 157 E HA 0.292 4.643 4.350 0.002 0.000 0.263 157 E C -0.882 175.814 176.600 0.160 0.000 0.881 157 E CA -0.890 55.664 56.400 0.257 0.000 0.757 157 E CB 2.667 32.434 29.700 0.112 0.000 1.147 157 E HN 0.390 nan 8.360 nan 0.000 0.414 158 R N 3.614 124.024 120.500 -0.150 0.000 2.504 158 R HA 0.005 4.347 4.340 0.002 0.000 0.291 158 R C 0.053 176.132 176.300 -0.369 0.000 0.974 158 R CA 0.389 56.005 56.100 -0.807 0.000 1.077 158 R CB 0.367 30.081 30.300 -0.976 0.000 0.926 158 R HN 0.479 nan 8.270 nan 0.000 0.407 159 R N 0.000 120.298 120.500 -0.337 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 159 R CB 0.000 30.231 30.300 -0.115 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535