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 2g1a_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.202 58.200 0.003 0.000 1.107 4 S CB 0.000 63.202 63.200 0.003 0.000 0.593 5 P HA 0.207 nan 4.420 nan 0.000 0.267 5 P C 0.826 178.127 177.300 0.002 0.000 1.200 5 P CA -0.516 62.585 63.100 0.002 0.000 0.772 5 P CB 0.372 32.074 31.700 0.002 0.000 0.855 6 L N 1.830 123.054 121.223 0.001 0.000 2.042 6 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 6 L C 0.316 177.186 176.870 0.000 0.000 1.076 6 L CA 1.833 56.674 54.840 0.001 0.000 0.749 6 L CB -0.355 41.704 42.059 0.000 0.000 0.893 6 L HN 0.380 nan 8.230 nan 0.000 0.432 7 N N 0.094 118.794 118.700 0.000 0.000 2.804 7 N HA 0.266 5.004 4.740 -0.002 0.000 0.251 7 N C -1.764 173.747 175.510 0.001 0.000 1.250 7 N CA -0.619 52.431 53.050 0.000 0.000 0.820 7 N CB 0.985 39.472 38.487 -0.000 0.000 1.156 7 N HN 0.259 nan 8.380 nan 0.000 0.512 8 P HA 0.051 nan 4.420 nan 0.000 0.222 8 P C 0.814 178.115 177.300 0.001 0.000 1.153 8 P CA 0.744 63.845 63.100 0.001 0.000 0.798 8 P CB 0.592 32.293 31.700 0.002 0.000 0.796 9 G N -0.908 107.893 108.800 0.001 0.000 2.750 9 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.228 9 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.228 9 G C -0.524 174.377 174.900 0.001 0.000 1.367 9 G CA -0.084 45.017 45.100 0.001 0.000 0.871 9 G HN 0.626 nan 8.290 nan 0.000 0.560 10 T N -1.067 113.488 114.554 0.001 0.000 2.661 10 T HA 0.646 4.995 4.350 -0.002 0.000 0.305 10 T C -0.791 173.910 174.700 0.002 0.000 1.441 10 T CA 0.595 62.696 62.100 0.002 0.000 0.999 10 T CB 1.380 70.249 68.868 0.002 0.000 1.650 10 T HN 2.076 nan 8.240 nan 0.000 0.489 11 N N -0.659 118.043 118.700 0.002 0.000 2.647 11 N HA 0.488 5.226 4.740 -0.002 0.000 0.266 11 N C 0.194 175.705 175.510 0.002 0.000 1.373 11 N CA -0.637 52.414 53.050 0.002 0.000 0.807 11 N CB 1.104 39.593 38.487 0.003 0.000 1.513 11 N HN 0.294 nan 8.380 nan 0.000 0.505 12 V N -0.252 119.664 119.914 0.002 0.000 2.871 12 V HA 0.084 4.202 4.120 -0.002 0.000 0.256 12 V C 1.973 178.070 176.094 0.004 0.000 1.082 12 V CA 1.869 64.170 62.300 0.002 0.000 1.105 12 V CB -1.122 30.701 31.823 0.001 0.000 0.713 12 V HN 0.836 nan 8.190 nan 0.000 0.473 13 A N 0.346 123.168 122.820 0.005 0.000 1.877 13 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 13 A C 2.269 179.857 177.584 0.008 0.000 1.186 13 A CA 1.859 53.900 52.037 0.006 0.000 0.620 13 A CB -0.523 18.481 19.000 0.006 0.000 0.822 13 A HN 0.546 nan 8.150 nan 0.000 0.443 14 R N -0.479 120.026 120.500 0.007 0.000 2.091 14 R HA -0.065 4.274 4.340 -0.002 0.000 0.238 14 R C 2.052 178.357 176.300 0.008 0.000 1.136 14 R CA 1.528 57.633 56.100 0.009 0.000 0.959 14 R CB -0.572 29.733 30.300 0.007 0.000 0.856 14 R HN 0.513 nan 8.270 nan 0.000 0.437 15 L N -0.111 121.115 121.223 0.005 0.000 2.083 15 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 15 L C 2.408 179.280 176.870 0.003 0.000 1.083 15 L CA 1.243 56.085 54.840 0.003 0.000 0.752 15 L CB -0.384 41.675 42.059 0.000 0.000 0.899 15 L HN 0.251 nan 8.230 nan 0.000 0.433 16 A N -1.116 121.707 122.820 0.005 0.000 2.218 16 A HA -0.030 4.289 4.320 -0.002 0.000 0.209 16 A C 1.053 178.645 177.584 0.013 0.000 1.168 16 A CA -0.164 51.876 52.037 0.006 0.000 0.804 16 A CB -0.282 18.721 19.000 0.006 0.000 0.834 16 A HN 0.350 nan 8.150 nan 0.000 0.482 17 E N 1.190 121.400 120.200 0.017 0.000 2.376 17 E HA 0.116 4.465 4.350 -0.002 0.000 0.266 17 E C -0.701 175.921 176.600 0.038 0.000 1.009 17 E CA 0.032 56.447 56.400 0.025 0.000 0.902 17 E CB 0.298 30.011 29.700 0.022 0.000 0.972 17 E HN 0.303 nan 8.360 nan 0.000 0.439 18 Q N 1.743 121.573 119.800 0.050 0.000 2.337 18 Q HA 0.436 4.775 4.340 -0.002 0.000 0.266 18 Q C -0.776 175.280 176.000 0.092 0.000 1.023 18 Q CA -0.737 55.115 55.803 0.082 0.000 0.829 18 Q CB 2.036 30.828 28.738 0.090 0.000 1.306 18 Q HN 0.634 nan 8.270 nan 0.000 0.449 19 A N 3.831 126.726 122.820 0.125 0.000 2.407 19 A HA 0.409 4.728 4.320 -0.002 0.000 0.248 19 A C -1.834 175.812 177.584 0.103 0.000 1.082 19 A CA -0.910 51.186 52.037 0.098 0.000 0.785 19 A CB -0.309 18.751 19.000 0.100 0.000 1.020 19 A HN 0.434 nan 8.150 nan 0.000 0.489 20 P HA 0.274 nan 4.420 nan 0.000 0.247 20 P C -1.003 176.298 177.300 0.002 0.000 1.756 20 P CA 0.231 63.354 63.100 0.039 0.000 1.117 20 P CB -0.135 31.574 31.700 0.015 0.000 1.869 21 I N 1.969 122.541 120.570 0.003 0.000 2.433 21 I HA 0.197 4.366 4.170 -0.002 0.000 0.292 21 I C 0.718 176.776 176.117 -0.098 0.000 1.001 21 I CA -0.985 60.206 61.300 -0.182 0.000 1.119 21 I CB 1.371 39.041 38.000 -0.549 0.000 1.289 21 I HN 0.391 nan 8.210 nan 0.000 0.438 22 H N 5.859 124.808 119.070 -0.203 0.000 3.330 22 H HA 0.077 4.632 4.556 -0.002 0.000 0.260 22 H C -0.982 174.251 175.328 -0.159 0.000 1.439 22 H CA -0.428 55.555 56.048 -0.108 0.000 1.540 22 H CB 0.172 29.894 29.762 -0.066 0.000 1.698 22 H HN 0.447 nan 8.280 nan 0.000 0.516 23 W N 5.141 126.536 121.300 0.160 0.000 2.272 23 W HA 0.296 4.955 4.660 -0.002 0.000 0.318 23 W C -0.281 176.247 176.519 0.015 0.000 1.255 23 W CA -0.444 56.932 57.345 0.051 0.000 1.200 23 W CB 0.938 30.432 29.460 0.057 0.000 1.170 23 W HN 0.268 nan 8.180 nan 0.000 0.549 24 V N 0.398 120.440 119.914 0.213 0.000 3.040 24 V HA 0.792 4.910 4.120 -0.002 0.000 0.312 24 V C -0.160 176.005 176.094 0.120 0.000 1.115 24 V CA -1.158 61.202 62.300 0.099 0.000 0.998 24 V CB 1.336 33.127 31.823 -0.053 0.000 1.042 24 V HN 0.526 nan 8.190 nan 0.000 0.433 25 S N 1.213 116.961 115.700 0.080 0.000 2.690 25 S HA 0.584 5.053 4.470 -0.002 0.000 0.291 25 S C 0.894 175.518 174.600 0.039 0.000 1.138 25 S CA -0.093 58.140 58.200 0.055 0.000 1.013 25 S CB 1.468 64.693 63.200 0.040 0.000 1.053 25 S HN 1.032 nan 8.310 nan 0.000 0.539 26 V N 1.412 121.338 119.914 0.020 0.000 2.332 26 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 26 V C 2.970 179.066 176.094 0.002 0.000 1.055 26 V CA 2.401 64.704 62.300 0.005 0.000 1.038 26 V CB -1.805 30.006 31.823 -0.019 0.000 0.651 26 V HN 1.011 nan 8.190 nan 0.000 0.450 27 A N -0.822 122.002 122.820 0.007 0.000 1.908 27 A HA -0.314 4.005 4.320 -0.002 0.000 0.218 27 A C 2.200 179.793 177.584 0.016 0.000 1.181 27 A CA 2.121 54.163 52.037 0.008 0.000 0.627 27 A CB -0.490 18.518 19.000 0.012 0.000 0.818 27 A HN 0.624 nan 8.150 nan 0.000 0.445 28 Q N -0.649 119.168 119.800 0.028 0.000 2.119 28 Q HA -0.065 4.274 4.340 -0.002 0.000 0.201 28 Q C 2.017 178.037 176.000 0.032 0.000 0.972 28 Q CA 1.421 57.246 55.803 0.036 0.000 0.847 28 Q CB -0.283 28.486 28.738 0.052 0.000 0.903 28 Q HN 0.766 nan 8.270 nan 0.000 0.433 29 I N 0.516 121.105 120.570 0.031 0.000 2.142 29 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 29 I C 2.440 178.570 176.117 0.021 0.000 1.078 29 I CA 1.289 62.612 61.300 0.039 0.000 1.343 29 I CB -0.320 37.728 38.000 0.080 0.000 1.046 29 I HN 0.279 nan 8.210 nan 0.000 0.405 30 E N 1.340 121.536 120.200 -0.006 0.000 2.070 30 E HA -0.308 4.040 4.350 -0.002 0.000 0.197 30 E C 2.090 178.689 176.600 -0.002 0.000 1.004 30 E CA 1.639 58.023 56.400 -0.027 0.000 0.805 30 E CB -0.181 29.494 29.700 -0.042 0.000 0.744 30 E HN 0.409 nan 8.360 nan 0.000 0.451 31 N N 0.093 118.798 118.700 0.009 0.000 2.104 31 N HA -0.184 4.555 4.740 -0.002 0.000 0.190 31 N C 1.934 177.457 175.510 0.022 0.000 1.024 31 N CA 1.802 54.861 53.050 0.016 0.000 0.853 31 N CB -0.141 38.358 38.487 0.021 0.000 1.008 31 N HN 0.220 nan 8.380 nan 0.000 0.424 32 S N 0.132 115.848 115.700 0.027 0.000 2.474 32 S HA -0.016 4.453 4.470 -0.002 0.000 0.235 32 S C 1.855 176.472 174.600 0.029 0.000 0.997 32 S CA 0.486 58.705 58.200 0.031 0.000 0.949 32 S CB -0.243 62.978 63.200 0.035 0.000 0.766 32 S HN 0.364 nan 8.310 nan 0.000 0.517 33 L N 0.986 122.226 121.223 0.028 0.000 2.640 33 L HA 0.437 4.776 4.340 -0.002 0.000 0.230 33 L C 1.193 178.080 176.870 0.027 0.000 1.123 33 L CA -0.162 54.698 54.840 0.034 0.000 0.900 33 L CB -0.440 41.648 42.059 0.048 0.000 1.146 33 L HN 0.296 nan 8.230 nan 0.000 0.484 34 A N 0.568 123.401 122.820 0.020 0.000 2.584 34 A HA 0.311 4.630 4.320 -0.002 0.000 0.239 34 A C 1.548 179.144 177.584 0.020 0.000 1.043 34 A CA 0.933 52.980 52.037 0.018 0.000 0.756 34 A CB -0.354 18.655 19.000 0.015 0.000 0.963 34 A HN 0.640 nan 8.150 nan 0.000 0.511 35 G N 2.028 110.840 108.800 0.020 0.000 2.184 35 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 35 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 35 G C 0.454 175.368 174.900 0.023 0.000 0.975 35 G CA 0.524 45.636 45.100 0.020 0.000 0.642 35 G HN 0.910 nan 8.290 nan 0.000 0.536 36 R N 1.413 121.930 120.500 0.028 0.000 2.389 36 R HA 0.340 4.679 4.340 -0.002 0.000 0.295 36 R C -1.858 174.464 176.300 0.037 0.000 1.075 36 R CA -1.048 55.071 56.100 0.031 0.000 1.005 36 R CB 0.625 30.947 30.300 0.037 0.000 0.987 36 R HN 0.310 nan 8.270 nan 0.000 0.452 37 P HA 0.191 nan 4.420 nan 0.000 0.274 37 P C -2.515 174.813 177.300 0.048 0.000 1.246 37 P CA -1.491 61.631 63.100 0.036 0.000 0.795 37 P CB -0.381 31.337 31.700 0.030 0.000 1.006 38 P HA 0.013 nan 4.420 nan 0.000 0.261 38 P C -0.077 177.261 177.300 0.063 0.000 1.165 38 P CA 1.057 64.195 63.100 0.063 0.000 0.759 38 P CB -0.011 31.722 31.700 0.054 0.000 0.772 39 M N 0.902 120.547 119.600 0.076 0.000 2.667 39 M HA 0.806 5.284 4.480 -0.002 0.000 0.286 39 M C -1.178 175.177 176.300 0.091 0.000 1.270 39 M CA -1.441 53.901 55.300 0.070 0.000 0.826 39 M CB 2.116 34.748 32.600 0.053 0.000 1.743 39 M HN 0.160 nan 8.290 nan 0.000 0.460 40 A N 1.702 124.588 122.820 0.110 0.000 2.409 40 A HA 0.638 4.957 4.320 -0.002 0.000 0.262 40 A C -0.111 177.532 177.584 0.099 0.000 1.113 40 A CA -0.422 51.732 52.037 0.195 0.000 0.790 40 A CB 0.029 19.180 19.000 0.252 0.000 1.046 40 A HN 1.201 nan 8.150 nan 0.000 0.496 41 V N 0.140 120.109 119.914 0.092 0.000 3.074 41 V HA 1.026 5.145 4.120 -0.002 0.000 0.314 41 V C 0.111 176.239 176.094 0.056 0.000 1.117 41 V CA -0.081 62.182 62.300 -0.063 0.000 1.014 41 V CB 1.635 33.235 31.823 -0.372 0.000 1.057 41 V HN 1.474 nan 8.190 nan 0.000 0.438 42 G N 0.595 109.383 108.800 -0.019 0.000 2.619 42 G HA2 0.785 4.744 3.960 -0.002 0.000 0.296 42 G HA3 0.785 4.744 3.960 -0.002 0.000 0.296 42 G C -1.940 172.813 174.900 -0.244 0.000 1.334 42 G CA -0.723 44.470 45.100 0.154 0.000 0.934 42 G HN 0.667 nan 8.290 nan 0.000 0.476 43 F N 0.019 119.870 119.950 -0.167 0.000 2.547 43 F HA 0.337 4.863 4.527 -0.002 0.000 0.316 43 F C 0.149 175.866 175.800 -0.139 0.000 1.121 43 F CA -0.748 57.076 58.000 -0.294 0.000 0.911 43 F CB 2.523 41.420 39.000 -0.170 0.000 1.179 43 F HN 0.526 nan 8.300 nan 0.000 0.443 44 D N 1.992 122.263 120.400 -0.214 0.000 2.400 44 D HA 0.144 4.783 4.640 -0.002 0.000 0.238 44 D C 0.746 177.189 176.300 0.239 0.000 1.157 44 D CA 0.433 54.502 54.000 0.116 0.000 0.889 44 D CB 0.862 41.688 40.800 0.043 0.000 1.199 44 D HN 0.476 nan 8.370 nan 0.000 0.436 45 I N 0.365 121.068 120.570 0.223 0.000 2.522 45 I HA 0.009 4.178 4.170 -0.002 0.000 0.240 45 I C 0.368 176.593 176.117 0.180 0.000 1.078 45 I CA 0.137 61.551 61.300 0.190 0.000 1.422 45 I CB -0.109 37.962 38.000 0.118 0.000 1.188 45 I HN 0.339 nan 8.210 nan 0.000 0.442 46 D N 2.436 122.943 120.400 0.178 0.000 2.343 46 D HA 0.023 4.662 4.640 -0.002 0.000 0.255 46 D C -0.108 176.281 176.300 0.148 0.000 1.187 46 D CA 0.552 54.646 54.000 0.155 0.000 0.875 46 D CB 0.968 41.830 40.800 0.103 0.000 1.136 46 D HN 0.198 nan 8.370 nan 0.000 0.469 47 D N 1.253 121.746 120.400 0.154 0.000 3.079 47 D HA -0.154 4.485 4.640 -0.002 0.000 0.214 47 D C 0.841 177.246 176.300 0.174 0.000 1.145 47 D CA 1.249 55.358 54.000 0.182 0.000 0.958 47 D CB -0.767 40.132 40.800 0.165 0.000 1.117 47 D HN 0.402 nan 8.370 nan 0.000 0.416 48 T N -1.574 113.081 114.554 0.168 0.000 3.138 48 T HA 0.114 4.462 4.350 -0.002 0.000 0.245 48 T C 1.892 176.685 174.700 0.155 0.000 0.982 48 T CA 1.020 63.211 62.100 0.151 0.000 1.134 48 T CB 0.582 69.533 68.868 0.138 0.000 1.032 48 T HN 0.138 nan 8.240 nan 0.000 0.442 49 V N -1.183 118.829 119.914 0.164 0.000 3.379 49 V HA 0.536 4.655 4.120 -0.002 0.000 0.249 49 V C 0.233 176.508 176.094 0.302 0.000 1.184 49 V CA 0.090 62.473 62.300 0.139 0.000 1.106 49 V CB -0.113 31.657 31.823 -0.088 0.000 0.826 49 V HN 0.217 nan 8.190 nan 0.000 0.465 50 L N 0.936 122.314 121.223 0.258 0.000 2.356 50 L HA 0.502 4.841 4.340 -0.002 0.000 0.277 50 L C -0.841 176.202 176.870 0.288 0.000 0.996 50 L CA -0.741 54.263 54.840 0.273 0.000 0.822 50 L CB 2.176 44.371 42.059 0.227 0.000 1.256 50 L HN 0.227 nan 8.230 nan 0.000 0.413 51 F N 2.943 122.999 119.950 0.177 0.000 2.613 51 F HA 0.038 4.563 4.527 -0.002 0.000 0.341 51 F C 1.319 177.247 175.800 0.213 0.000 1.288 51 F CA -0.120 57.984 58.000 0.175 0.000 1.103 51 F CB 0.469 39.557 39.000 0.147 0.000 1.423 51 F HN 0.540 nan 8.300 nan 0.000 0.651 52 S N 0.315 116.000 115.700 -0.024 0.000 2.556 52 S HA -0.017 4.451 4.470 -0.002 0.000 0.216 52 S C 1.913 176.611 174.600 0.163 0.000 0.970 52 S CA 0.277 58.578 58.200 0.168 0.000 0.912 52 S CB -0.057 63.377 63.200 0.389 0.000 0.790 52 S HN 0.512 nan 8.310 nan 0.000 0.504 53 S N 3.621 119.126 115.700 -0.326 0.000 2.407 53 S HA -0.058 4.411 4.470 -0.002 0.000 0.235 53 S C -0.760 173.912 174.600 0.120 0.000 1.036 53 S CA 1.741 59.836 58.200 -0.175 0.000 1.013 53 S CB -1.345 61.522 63.200 -0.555 0.000 0.820 53 S HN 0.501 nan 8.310 nan 0.000 0.476 54 P HA -0.100 nan 4.420 nan 0.000 0.214 54 P C 1.688 179.044 177.300 0.092 0.000 1.163 54 P CA 1.507 64.704 63.100 0.162 0.000 0.889 54 P CB -0.420 31.391 31.700 0.184 0.000 0.790 55 G N -2.092 106.802 108.800 0.158 0.000 2.403 55 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.216 55 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.216 55 G C 1.235 176.315 174.900 0.300 0.000 1.154 55 G CA 0.191 45.385 45.100 0.157 0.000 0.784 55 G HN 0.166 nan 8.290 nan 0.000 0.538 56 F N -0.524 119.633 119.950 0.346 0.000 2.186 56 F HA 0.072 4.597 4.527 -0.002 0.000 0.299 56 F C 2.401 178.263 175.800 0.103 0.000 1.090 56 F CA 0.892 59.107 58.000 0.359 0.000 1.307 56 F CB -0.195 38.985 39.000 0.301 0.000 1.019 56 F HN 0.254 nan 8.300 nan 0.000 0.489 57 W N 1.616 122.958 121.300 0.070 0.000 2.355 57 W HA -0.221 4.438 4.660 -0.003 0.000 0.309 57 W C 2.518 178.905 176.519 -0.220 0.000 1.206 57 W CA 1.508 58.794 57.345 -0.100 0.000 1.284 57 W CB -0.495 28.927 29.460 -0.063 0.000 1.145 57 W HN -0.022 nan 8.180 nan 0.000 0.502 58 R N 0.581 120.857 120.500 -0.372 0.000 2.105 58 R HA -0.136 4.203 4.340 -0.002 0.000 0.239 58 R C 2.496 178.548 176.300 -0.414 0.000 1.135 58 R CA 2.177 57.907 56.100 -0.617 0.000 0.967 58 R CB -1.006 28.737 30.300 -0.927 0.000 0.861 58 R HN 0.245 nan 8.270 nan 0.000 0.442 59 G N 0.795 109.563 108.800 -0.054 0.000 2.421 59 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 59 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 59 G C 1.330 175.941 174.900 -0.480 0.000 1.171 59 G CA 0.647 45.870 45.100 0.206 0.000 0.775 59 G HN 0.277 nan 8.290 nan 0.000 0.543 60 K N 0.525 120.233 120.400 -1.153 0.000 2.009 60 K HA -0.121 4.198 4.320 -0.002 0.000 0.210 60 K C 2.536 178.726 176.600 -0.683 0.000 1.049 60 K CA 1.528 57.047 56.287 -1.279 0.000 0.929 60 K CB -0.230 31.652 32.500 -1.031 0.000 0.714 60 K HN 0.191 nan 8.250 nan 0.000 0.440 61 K N -0.414 119.532 120.400 -0.756 0.000 2.097 61 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 61 K C 2.098 178.405 176.600 -0.488 0.000 1.049 61 K CA 1.877 57.764 56.287 -0.667 0.000 0.933 61 K CB -0.071 31.901 32.500 -0.881 0.000 0.717 61 K HN 0.231 nan 8.250 nan 0.000 0.442 62 T N 0.128 114.367 114.554 -0.526 0.000 2.851 62 T HA -0.035 4.314 4.350 -0.002 0.000 0.262 62 T C 1.346 175.664 174.700 -0.637 0.000 1.043 62 T CA 1.157 62.872 62.100 -0.642 0.000 1.140 62 T CB -0.079 68.234 68.868 -0.926 0.000 0.872 62 T HN 0.082 nan 8.240 nan 0.000 0.446 63 F N 1.127 120.994 119.950 -0.138 0.000 2.653 63 F HA 0.299 4.825 4.527 -0.001 0.000 0.288 63 F C 1.249 177.008 175.800 -0.069 0.000 1.121 63 F CA -0.307 57.651 58.000 -0.070 0.000 1.384 63 F CB 0.483 39.478 39.000 -0.009 0.000 1.115 63 F HN 0.060 nan 8.300 nan 0.000 0.599 64 S N -1.050 114.660 115.700 0.017 0.000 2.680 64 S HA 0.257 4.725 4.470 -0.002 0.000 0.153 64 S C -2.402 172.159 174.600 -0.066 0.000 1.224 64 S CA -0.833 57.379 58.200 0.020 0.000 1.197 64 S CB 0.344 63.620 63.200 0.127 0.000 1.634 64 S HN -0.167 nan 8.310 nan 0.000 0.422 65 P HA -0.133 nan 4.420 nan 0.000 0.218 65 P C 0.925 178.189 177.300 -0.059 0.000 1.146 65 P CA 1.436 64.451 63.100 -0.143 0.000 0.813 65 P CB 0.080 31.694 31.700 -0.145 0.000 0.778 66 E N -0.292 119.897 120.200 -0.019 0.000 2.474 66 E HA 0.070 4.419 4.350 -0.002 0.000 0.194 66 E C 1.118 177.743 176.600 0.041 0.000 1.041 66 E CA 0.420 56.828 56.400 0.013 0.000 0.874 66 E CB 0.126 29.834 29.700 0.014 0.000 0.914 66 E HN 0.369 nan 8.360 nan 0.000 0.498 67 S N -0.182 115.553 115.700 0.058 0.000 2.790 67 S HA 0.340 4.809 4.470 -0.002 0.000 0.292 67 S C 0.124 174.820 174.600 0.159 0.000 1.197 67 S CA -0.802 57.453 58.200 0.091 0.000 0.851 67 S CB 1.514 64.760 63.200 0.075 0.000 1.217 67 S HN -0.162 nan 8.310 nan 0.000 0.526 68 E N 0.381 120.670 120.200 0.148 0.000 2.444 68 E HA 0.148 4.497 4.350 -0.002 0.000 0.191 68 E C -0.046 176.584 176.600 0.051 0.000 1.041 68 E CA 0.083 56.575 56.400 0.153 0.000 0.883 68 E CB -0.181 29.563 29.700 0.074 0.000 1.024 68 E HN 0.535 nan 8.360 nan 0.000 0.470 69 D N 0.663 121.123 120.400 0.101 0.000 2.182 69 D HA -0.195 4.444 4.640 -0.002 0.000 0.201 69 D C 1.835 178.144 176.300 0.015 0.000 0.986 69 D CA 0.881 54.913 54.000 0.054 0.000 0.847 69 D CB -0.436 40.408 40.800 0.073 0.000 0.942 69 D HN 0.499 nan 8.370 nan 0.000 0.467 70 Y N 0.298 120.526 120.300 -0.119 0.000 2.241 70 Y HA -0.157 4.393 4.550 -0.001 0.000 0.286 70 Y C 1.838 177.488 175.900 -0.417 0.000 1.166 70 Y CA 0.901 58.823 58.100 -0.297 0.000 1.203 70 Y CB -0.836 37.366 38.460 -0.430 0.000 0.977 70 Y HN -0.052 nan 8.280 nan 0.000 0.529 71 L N 0.419 121.088 121.223 -0.925 0.000 2.465 71 L HA -0.043 4.296 4.340 -0.002 0.000 0.224 71 L C 1.487 178.472 176.870 0.192 0.000 1.145 71 L CA 0.884 55.420 54.840 -0.506 0.000 0.834 71 L CB -0.260 41.539 42.059 -0.432 0.000 0.944 71 L HN 0.168 nan 8.230 nan 0.000 0.451 72 K N -0.615 119.834 120.400 0.082 0.000 2.414 72 K HA 0.177 4.496 4.320 -0.002 0.000 0.204 72 K C 0.020 176.710 176.600 0.151 0.000 1.026 72 K CA -0.065 56.334 56.287 0.186 0.000 1.108 72 K CB 0.061 32.619 32.500 0.096 0.000 0.855 72 K HN 0.030 nan 8.250 nan 0.000 0.517 73 N N 2.329 121.076 118.700 0.078 0.000 2.420 73 N HA 0.135 4.873 4.740 -0.002 0.000 0.249 73 N C -2.094 173.443 175.510 0.045 0.000 1.033 73 N CA -2.030 51.021 53.050 0.000 0.000 0.944 73 N CB 1.682 40.087 38.487 -0.136 0.000 1.113 73 N HN -0.181 nan 8.380 nan 0.000 0.502 74 P HA -0.123 nan 4.420 nan 0.000 0.218 74 P C 1.311 178.558 177.300 -0.089 0.000 1.148 74 P CA 0.702 63.841 63.100 0.065 0.000 0.822 74 P CB 0.474 32.183 31.700 0.015 0.000 0.784 75 V N -0.883 118.906 119.914 -0.207 0.000 2.427 75 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 75 V C 2.147 177.887 176.094 -0.590 0.000 1.051 75 V CA 1.653 63.754 62.300 -0.332 0.000 1.048 75 V CB -1.331 30.326 31.823 -0.276 0.000 0.666 75 V HN 0.044 nan 8.190 nan 0.000 0.456 76 F N 0.257 119.613 119.950 -0.991 0.000 2.075 76 F HA -0.185 4.340 4.527 -0.002 0.000 0.297 76 F C 2.079 177.488 175.800 -0.651 0.000 1.113 76 F CA 1.508 58.926 58.000 -0.970 0.000 1.218 76 F CB -0.650 37.827 39.000 -0.871 0.000 0.984 76 F HN 0.160 nan 8.300 nan 0.000 0.472 77 W N 1.102 122.021 121.300 -0.634 0.000 2.342 77 W HA -0.179 4.481 4.660 -0.001 0.000 0.297 77 W C 2.444 178.610 176.519 -0.588 0.000 1.213 77 W CA 1.085 58.031 57.345 -0.665 0.000 1.251 77 W CB -0.458 28.821 29.460 -0.303 0.000 1.136 77 W HN 0.015 nan 8.180 nan 0.000 0.526 78 E N 0.578 120.609 120.200 -0.281 0.000 2.110 78 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 78 E C 1.971 178.314 176.600 -0.428 0.000 0.988 78 E CA 1.152 57.380 56.400 -0.288 0.000 0.804 78 E CB -0.324 29.247 29.700 -0.216 0.000 0.745 78 E HN 0.260 nan 8.360 nan 0.000 0.458 79 K N 0.344 120.345 120.400 -0.664 0.000 2.031 79 K HA -0.047 4.271 4.320 -0.002 0.000 0.205 79 K C 2.101 178.036 176.600 -1.109 0.000 1.049 79 K CA 0.644 56.300 56.287 -1.053 0.000 0.939 79 K CB -0.483 31.014 32.500 -1.672 0.000 0.717 79 K HN 0.095 nan 8.250 nan 0.000 0.438 80 M N 1.942 120.919 119.600 -1.037 0.000 2.149 80 M HA -0.110 4.369 4.480 -0.002 0.000 0.261 80 M C 0.865 177.024 176.300 -0.236 0.000 1.064 80 M CA 1.622 56.541 55.300 -0.635 0.000 1.102 80 M CB -0.246 31.692 32.600 -1.103 0.000 1.369 80 M HN 0.022 nan 8.290 nan 0.000 0.408 81 N N -0.281 118.291 118.700 -0.213 0.000 2.336 81 N HA 0.091 4.830 4.740 -0.002 0.000 0.189 81 N C 0.039 175.504 175.510 -0.076 0.000 1.113 81 N CA 0.378 53.396 53.050 -0.054 0.000 0.858 81 N CB -0.026 38.402 38.487 -0.099 0.000 0.970 81 N HN 0.454 nan 8.380 nan 0.000 0.471 82 N N -0.690 117.925 118.700 -0.142 0.000 2.299 82 N HA 0.230 4.969 4.740 -0.002 0.000 0.246 82 N C 0.585 176.059 175.510 -0.059 0.000 1.254 82 N CA 0.193 53.181 53.050 -0.103 0.000 0.879 82 N CB 1.830 40.233 38.487 -0.141 0.000 1.214 82 N HN 0.256 nan 8.380 nan 0.000 0.510 83 G N -0.565 108.236 108.800 0.001 0.000 3.655 83 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.219 83 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.219 83 G C 0.415 175.524 174.900 0.348 0.000 0.933 83 G CA -0.404 44.770 45.100 0.123 0.000 0.856 83 G HN 0.154 nan 8.290 nan 0.000 0.523 84 W N 2.509 123.869 121.300 0.100 0.000 2.525 84 W HA 0.209 4.869 4.660 -0.000 0.000 0.259 84 W C 1.371 178.027 176.519 0.229 0.000 1.253 84 W CA 0.805 58.265 57.345 0.191 0.000 1.262 84 W CB -0.221 29.278 29.460 0.065 0.000 1.122 84 W HN 0.195 nan 8.180 nan 0.000 0.607 85 D N 0.122 120.728 120.400 0.342 0.000 2.378 85 D HA -0.117 4.522 4.640 -0.002 0.000 0.222 85 D C 1.654 178.052 176.300 0.164 0.000 0.980 85 D CA 0.743 54.888 54.000 0.241 0.000 0.907 85 D CB -0.039 40.861 40.800 0.167 0.000 0.899 85 D HN 0.185 nan 8.370 nan 0.000 0.527 86 E N -0.119 120.165 120.200 0.139 0.000 2.209 86 E HA -0.133 4.215 4.350 -0.002 0.000 0.196 86 E C 1.366 177.869 176.600 -0.162 0.000 0.993 86 E CA 0.568 56.936 56.400 -0.054 0.000 0.819 86 E CB -0.215 29.392 29.700 -0.155 0.000 0.745 86 E HN 0.449 nan 8.360 nan 0.000 0.477 87 F N 0.402 120.406 119.950 0.091 0.000 2.727 87 F HA 0.118 4.644 4.527 -0.002 0.000 0.302 87 F C 0.921 176.798 175.800 0.127 0.000 1.097 87 F CA -0.099 57.950 58.000 0.083 0.000 1.330 87 F CB 0.393 39.420 39.000 0.046 0.000 1.084 87 F HN -0.325 nan 8.300 nan 0.000 0.578 88 S N 1.386 117.255 115.700 0.282 0.000 2.548 88 S HA 0.373 4.842 4.470 -0.002 0.000 0.277 88 S C 0.038 174.765 174.600 0.212 0.000 1.315 88 S CA -0.325 58.033 58.200 0.264 0.000 1.050 88 S CB 0.565 63.905 63.200 0.233 0.000 0.918 88 S HN 0.032 nan 8.310 nan 0.000 0.497 89 I N 4.943 125.687 120.570 0.290 0.000 2.297 89 I HA 0.267 4.436 4.170 -0.002 0.000 0.291 89 I C -2.316 173.919 176.117 0.197 0.000 1.033 89 I CA -2.451 58.973 61.300 0.208 0.000 1.253 89 I CB 0.907 39.030 38.000 0.205 0.000 1.396 89 I HN 0.289 nan 8.210 nan 0.000 0.476 90 P HA 0.000 nan 4.420 nan 0.000 0.264 90 P C -0.860 176.554 177.300 0.190 0.000 1.183 90 P CA 0.040 63.195 63.100 0.092 0.000 0.763 90 P CB 0.365 31.924 31.700 -0.235 0.000 0.807 91 K N 3.041 123.615 120.400 0.291 0.000 2.234 91 K HA 0.099 4.418 4.320 -0.002 0.000 0.282 91 K C 1.176 177.896 176.600 0.201 0.000 1.039 91 K CA -0.233 56.187 56.287 0.221 0.000 0.928 91 K CB 0.801 33.415 32.500 0.191 0.000 1.039 91 K HN 0.446 nan 8.250 nan 0.000 0.470 92 E N 1.200 121.480 120.200 0.133 0.000 2.130 92 E HA -0.224 4.125 4.350 -0.002 0.000 0.196 92 E C 1.751 178.366 176.600 0.026 0.000 0.998 92 E CA 1.160 57.614 56.400 0.090 0.000 0.806 92 E CB 0.014 29.766 29.700 0.088 0.000 0.738 92 E HN 0.446 nan 8.360 nan 0.000 0.459 93 V N 1.023 120.910 119.914 -0.044 0.000 2.392 93 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 93 V C 2.099 178.168 176.094 -0.042 0.000 1.059 93 V CA 2.157 64.420 62.300 -0.062 0.000 1.051 93 V CB -0.300 31.476 31.823 -0.079 0.000 0.658 93 V HN 0.331 nan 8.190 nan 0.000 0.455 94 A N -0.108 122.702 122.820 -0.018 0.000 1.897 94 A HA -0.137 4.182 4.320 -0.002 0.000 0.215 94 A C 2.276 179.755 177.584 -0.175 0.000 1.181 94 A CA 1.498 53.442 52.037 -0.155 0.000 0.620 94 A CB -0.563 18.294 19.000 -0.240 0.000 0.821 94 A HN 0.579 nan 8.150 nan 0.000 0.443 95 R N -0.414 120.164 120.500 0.129 0.000 2.096 95 R HA -0.216 4.123 4.340 -0.002 0.000 0.240 95 R C 2.464 178.815 176.300 0.084 0.000 1.139 95 R CA 2.029 58.263 56.100 0.223 0.000 0.952 95 R CB -0.409 30.036 30.300 0.242 0.000 0.854 95 R HN 0.696 nan 8.270 nan 0.000 0.436 96 Q N 0.429 120.252 119.800 0.038 0.000 2.046 96 Q HA -0.089 4.250 4.340 -0.002 0.000 0.200 96 Q C 2.326 178.314 176.000 -0.020 0.000 0.975 96 Q CA 1.191 57.000 55.803 0.010 0.000 0.836 96 Q CB -0.133 28.602 28.738 -0.004 0.000 0.896 96 Q HN 0.307 nan 8.270 nan 0.000 0.428 97 L N 0.277 121.471 121.223 -0.048 0.000 2.012 97 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 97 L C 2.348 179.272 176.870 0.090 0.000 1.073 97 L CA 1.229 56.054 54.840 -0.025 0.000 0.748 97 L CB -0.433 41.564 42.059 -0.103 0.000 0.891 97 L HN 0.275 nan 8.230 nan 0.000 0.431 98 I N -0.506 120.040 120.570 -0.040 0.000 2.252 98 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 98 I C 2.127 178.269 176.117 0.042 0.000 1.102 98 I CA 1.036 62.294 61.300 -0.071 0.000 1.385 98 I CB -0.389 37.396 38.000 -0.358 0.000 1.064 98 I HN 0.248 nan 8.210 nan 0.000 0.414 99 D N 0.666 121.092 120.400 0.043 0.000 2.133 99 D HA -0.250 4.389 4.640 -0.002 0.000 0.195 99 D C 2.071 178.389 176.300 0.030 0.000 0.997 99 D CA 1.322 55.357 54.000 0.058 0.000 0.840 99 D CB -0.323 40.514 40.800 0.063 0.000 0.947 99 D HN 0.227 nan 8.370 nan 0.000 0.452 100 M N 0.250 119.842 119.600 -0.013 0.000 2.117 100 M HA -0.169 4.310 4.480 -0.002 0.000 0.262 100 M C 1.754 177.986 176.300 -0.112 0.000 1.065 100 M CA 1.655 56.903 55.300 -0.088 0.000 1.114 100 M CB -0.457 32.045 32.600 -0.163 0.000 1.361 100 M HN 0.111 nan 8.290 nan 0.000 0.408 101 H N -0.631 118.484 119.070 0.076 0.000 2.428 101 H HA -0.009 4.546 4.556 -0.002 0.000 0.296 101 H C 2.313 177.679 175.328 0.063 0.000 1.062 101 H CA 1.487 57.591 56.048 0.092 0.000 1.350 101 H CB -0.304 29.555 29.762 0.160 0.000 1.403 101 H HN 0.275 nan 8.280 nan 0.000 0.533 102 V N 0.754 120.753 119.914 0.141 0.000 2.323 102 V HA -0.214 3.905 4.120 -0.002 0.000 0.244 102 V C 2.682 178.816 176.094 0.066 0.000 1.041 102 V CA 1.570 63.924 62.300 0.091 0.000 1.025 102 V CB -0.410 31.459 31.823 0.076 0.000 0.656 102 V HN 0.230 nan 8.190 nan 0.000 0.451 103 R N 0.092 120.620 120.500 0.048 0.000 2.119 103 R HA -0.211 4.128 4.340 -0.002 0.000 0.246 103 R C 2.428 178.748 176.300 0.033 0.000 1.146 103 R CA 1.931 58.049 56.100 0.029 0.000 0.962 103 R CB -0.242 30.064 30.300 0.010 0.000 0.863 103 R HN 0.413 nan 8.270 nan 0.000 0.442 104 R N -1.315 119.211 120.500 0.043 0.000 2.280 104 R HA 0.023 4.362 4.340 -0.002 0.000 0.207 104 R C 0.982 177.324 176.300 0.069 0.000 1.043 104 R CA 0.719 56.853 56.100 0.057 0.000 1.006 104 R CB 0.216 30.566 30.300 0.083 0.000 0.885 104 R HN 0.558 nan 8.270 nan 0.000 0.467 105 G N 1.712 110.555 108.800 0.071 0.000 2.147 105 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 105 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 105 G C -0.564 174.380 174.900 0.073 0.000 1.005 105 G CA 0.041 45.179 45.100 0.062 0.000 0.713 105 G HN 0.258 nan 8.290 nan 0.000 0.515 106 D N 0.601 121.066 120.400 0.108 0.000 2.341 106 D HA 0.541 5.180 4.640 -0.002 0.000 0.245 106 D C 0.863 177.196 176.300 0.055 0.000 1.106 106 D CA 0.772 54.839 54.000 0.110 0.000 0.905 106 D CB 1.274 42.187 40.800 0.188 0.000 1.202 106 D HN 0.657 nan 8.370 nan 0.000 0.426 107 A N 2.563 125.405 122.820 0.036 0.000 2.409 107 A HA 0.380 4.699 4.320 -0.002 0.000 0.267 107 A C 0.174 177.691 177.584 -0.111 0.000 1.127 107 A CA -0.248 51.754 52.037 -0.059 0.000 0.795 107 A CB -0.080 18.927 19.000 0.011 0.000 1.061 107 A HN 0.525 nan 8.150 nan 0.000 0.502 108 I N 2.721 123.126 120.570 -0.274 0.000 2.362 108 I HA 0.394 4.562 4.170 -0.002 0.000 0.289 108 I C -0.976 174.840 176.117 -0.502 0.000 0.994 108 I CA -0.071 61.077 61.300 -0.254 0.000 1.158 108 I CB 1.093 38.974 38.000 -0.199 0.000 1.315 108 I HN 0.552 nan 8.210 nan 0.000 0.451 109 F N 5.383 125.211 119.950 -0.202 0.000 2.492 109 F HA 0.572 5.098 4.527 -0.002 0.000 0.327 109 F C -0.440 175.147 175.800 -0.354 0.000 1.079 109 F CA -0.638 57.257 58.000 -0.175 0.000 0.967 109 F CB 1.498 40.480 39.000 -0.031 0.000 1.169 109 F HN 0.143 nan 8.300 nan 0.000 0.472 110 F N 1.762 121.862 119.950 0.250 0.000 2.449 110 F HA 0.617 5.142 4.527 -0.002 0.000 0.342 110 F C -0.601 175.247 175.800 0.079 0.000 1.127 110 F CA -1.094 57.003 58.000 0.160 0.000 0.975 110 F CB 1.638 40.650 39.000 0.020 0.000 1.146 110 F HN -0.021 nan 8.300 nan 0.000 0.444 111 V N 2.462 122.562 119.914 0.310 0.000 2.376 111 V HA 0.482 4.600 4.120 -0.002 0.000 0.287 111 V C -0.207 175.979 176.094 0.153 0.000 1.015 111 V CA -0.496 61.887 62.300 0.139 0.000 0.834 111 V CB 1.520 33.416 31.823 0.121 0.000 1.001 111 V HN 0.802 nan 8.190 nan 0.000 0.428 112 T N 2.900 117.429 114.554 -0.041 0.000 2.856 112 T HA 0.559 4.907 4.350 -0.002 0.000 0.283 112 T C 1.113 175.802 174.700 -0.019 0.000 1.008 112 T CA 0.339 62.425 62.100 -0.023 0.000 0.997 112 T CB 1.717 70.493 68.868 -0.153 0.000 0.992 112 T HN 0.787 nan 8.240 nan 0.000 0.454 113 G N 3.044 111.881 108.800 0.062 0.000 2.920 113 G HA2 0.075 4.034 3.960 -0.002 0.000 0.208 113 G HA3 0.075 4.034 3.960 -0.002 0.000 0.208 113 G C 0.684 175.571 174.900 -0.023 0.000 1.159 113 G CA -0.169 44.961 45.100 0.050 0.000 0.784 113 G HN 0.659 nan 8.290 nan 0.000 0.535 114 R N 0.877 121.367 120.500 -0.016 0.000 2.698 114 R HA 0.190 4.529 4.340 -0.002 0.000 0.266 114 R C 0.126 176.123 176.300 -0.506 0.000 1.026 114 R CA -0.016 55.902 56.100 -0.304 0.000 1.102 114 R CB 0.433 30.823 30.300 0.150 0.000 0.978 114 R HN 0.116 nan 8.270 nan 0.000 0.436 115 S N 3.865 118.766 115.700 -1.332 0.000 2.576 115 S HA 0.160 4.628 4.470 -0.002 0.000 0.276 115 S C -2.008 172.290 174.600 -0.503 0.000 1.339 115 S CA -1.070 56.616 58.200 -0.855 0.000 1.039 115 S CB 0.765 63.285 63.200 -1.133 0.000 0.902 115 S HN 0.446 nan 8.310 nan 0.000 0.516 116 P HA 0.172 nan 4.420 nan 0.000 0.271 116 P C -0.276 176.797 177.300 -0.378 0.000 1.216 116 P CA -0.200 62.673 63.100 -0.378 0.000 0.776 116 P CB 0.383 31.976 31.700 -0.178 0.000 0.881 117 T N -1.285 112.991 114.554 -0.464 0.000 2.888 117 T HA 0.392 4.741 4.350 -0.002 0.000 0.288 117 T C 1.123 175.677 174.700 -0.243 0.000 1.063 117 T CA -0.885 61.035 62.100 -0.301 0.000 1.010 117 T CB 1.546 70.239 68.868 -0.292 0.000 1.214 117 T HN 0.140 nan 8.240 nan 0.000 0.533 118 K N 0.486 120.785 120.400 -0.169 0.000 2.063 118 K HA 0.032 4.351 4.320 -0.002 0.000 0.208 118 K C 1.067 177.589 176.600 -0.129 0.000 1.048 118 K CA 1.631 57.842 56.287 -0.126 0.000 0.928 118 K CB -0.259 32.184 32.500 -0.095 0.000 0.713 118 K HN 0.875 nan 8.250 nan 0.000 0.442 119 T N -0.728 113.737 114.554 -0.150 0.000 2.883 119 T HA 0.497 4.846 4.350 -0.002 0.000 0.296 119 T C -1.524 173.072 174.700 -0.173 0.000 1.117 119 T CA -1.167 60.855 62.100 -0.130 0.000 1.006 119 T CB 2.352 71.167 68.868 -0.089 0.000 1.191 119 T HN 0.129 nan 8.240 nan 0.000 0.508 120 E N -0.925 119.199 120.200 -0.127 0.000 2.363 120 E HA 0.515 4.864 4.350 -0.002 0.000 0.281 120 E C -0.117 176.476 176.600 -0.013 0.000 0.953 120 E CA -0.842 55.496 56.400 -0.104 0.000 0.778 120 E CB 1.199 30.788 29.700 -0.185 0.000 1.220 120 E HN 0.717 nan 8.360 nan 0.000 0.431 121 T N -1.167 113.394 114.554 0.011 0.000 3.132 121 T HA 0.175 4.524 4.350 -0.002 0.000 0.274 121 T C 1.124 175.850 174.700 0.044 0.000 1.011 121 T CA 0.313 62.426 62.100 0.021 0.000 0.899 121 T CB -0.096 68.775 68.868 0.005 0.000 1.089 121 T HN 0.227 nan 8.240 nan 0.000 0.543 122 V N 1.866 121.838 119.914 0.097 0.000 2.295 122 V HA -0.170 3.949 4.120 -0.002 0.000 0.246 122 V C 2.899 178.996 176.094 0.005 0.000 1.049 122 V CA 2.162 64.515 62.300 0.089 0.000 1.024 122 V CB -1.058 30.887 31.823 0.203 0.000 0.648 122 V HN 0.534 nan 8.190 nan 0.000 0.447 123 S N -0.327 115.396 115.700 0.038 0.000 2.365 123 S HA -0.321 4.148 4.470 -0.002 0.000 0.225 123 S C 2.022 176.612 174.600 -0.016 0.000 1.039 123 S CA 2.234 60.434 58.200 0.001 0.000 1.033 123 S CB -0.365 62.871 63.200 0.061 0.000 0.887 123 S HN 0.644 nan 8.310 nan 0.000 0.447 124 K N 0.681 121.081 120.400 0.001 0.000 2.026 124 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 124 K C 2.093 178.674 176.600 -0.032 0.000 1.048 124 K CA 1.654 57.937 56.287 -0.008 0.000 0.929 124 K CB -0.416 32.083 32.500 -0.001 0.000 0.713 124 K HN 0.269 nan 8.250 nan 0.000 0.439 125 T N 1.972 116.504 114.554 -0.037 0.000 2.699 125 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 125 T C 1.764 176.402 174.700 -0.102 0.000 1.036 125 T CA 1.544 63.606 62.100 -0.062 0.000 1.147 125 T CB -0.138 68.710 68.868 -0.034 0.000 0.862 125 T HN 0.167 nan 8.240 nan 0.000 0.446 126 L N 0.460 121.617 121.223 -0.109 0.000 2.044 126 L HA 0.005 4.343 4.340 -0.002 0.000 0.205 126 L C 3.122 179.998 176.870 0.009 0.000 1.075 126 L CA 1.139 55.919 54.840 -0.099 0.000 0.747 126 L CB -0.757 41.006 42.059 -0.492 0.000 0.903 126 L HN 0.234 nan 8.230 nan 0.000 0.435 127 A N 0.039 122.852 122.820 -0.011 0.000 1.908 127 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 127 A C 1.899 179.484 177.584 0.000 0.000 1.181 127 A CA 2.178 54.236 52.037 0.035 0.000 0.627 127 A CB -0.568 18.452 19.000 0.034 0.000 0.818 127 A HN 0.361 nan 8.150 nan 0.000 0.445 128 D N -0.038 120.334 120.400 -0.047 0.000 2.078 128 D HA -0.116 4.523 4.640 -0.002 0.000 0.193 128 D C 1.736 177.906 176.300 -0.218 0.000 0.990 128 D CA 1.445 55.399 54.000 -0.076 0.000 0.827 128 D CB -0.463 40.294 40.800 -0.071 0.000 0.975 128 D HN 0.361 nan 8.370 nan 0.000 0.451 129 N N -0.218 118.283 118.700 -0.332 0.000 2.166 129 N HA -0.099 4.639 4.740 -0.002 0.000 0.186 129 N C 1.156 176.104 175.510 -0.937 0.000 1.019 129 N CA 0.624 53.309 53.050 -0.608 0.000 0.856 129 N CB -0.294 37.751 38.487 -0.738 0.000 0.993 129 N HN 0.179 nan 8.380 nan 0.000 0.426 130 F N -0.427 119.275 119.950 -0.413 0.000 2.664 130 F HA 0.205 4.731 4.527 -0.002 0.000 0.303 130 F C -0.001 175.613 175.800 -0.310 0.000 1.092 130 F CA -0.432 57.341 58.000 -0.378 0.000 1.305 130 F CB -0.918 37.975 39.000 -0.178 0.000 1.054 130 F HN 0.062 nan 8.300 nan 0.000 0.565 131 H N -0.645 118.482 119.070 0.095 0.000 2.692 131 H HA -0.181 4.373 4.556 -0.002 0.000 0.316 131 H C -0.200 175.175 175.328 0.079 0.000 1.176 131 H CA 0.069 56.155 56.048 0.064 0.000 1.142 131 H CB -2.252 27.537 29.762 0.045 0.000 1.475 131 H HN 0.241 nan 8.280 nan 0.000 0.423 132 I N 1.501 122.156 120.570 0.142 0.000 2.325 132 I HA 0.241 4.410 4.170 -0.002 0.000 0.291 132 I C -1.693 174.475 176.117 0.085 0.000 1.019 132 I CA -1.967 59.401 61.300 0.114 0.000 1.302 132 I CB 0.886 38.958 38.000 0.119 0.000 1.401 132 I HN -0.016 nan 8.210 nan 0.000 0.485 133 P HA 0.086 nan 4.420 nan 0.000 0.269 133 P C 0.597 177.917 177.300 0.034 0.000 1.215 133 P CA -0.184 62.946 63.100 0.049 0.000 0.780 133 P CB 0.895 32.620 31.700 0.042 0.000 0.898 134 A N 1.962 124.798 122.820 0.028 0.000 1.903 134 A HA -0.264 4.055 4.320 -0.002 0.000 0.219 134 A C 2.290 179.877 177.584 0.005 0.000 1.191 134 A CA 2.753 54.800 52.037 0.018 0.000 0.638 134 A CB -1.930 17.080 19.000 0.017 0.000 0.823 134 A HN 0.578 nan 8.150 nan 0.000 0.451 135 T N -0.470 114.088 114.554 0.006 0.000 2.867 135 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 135 T C 1.678 176.364 174.700 -0.024 0.000 1.057 135 T CA 1.582 63.680 62.100 -0.003 0.000 1.136 135 T CB -0.568 68.304 68.868 0.007 0.000 0.874 135 T HN 0.637 nan 8.240 nan 0.000 0.466 136 N N 0.184 118.871 118.700 -0.020 0.000 2.416 136 N HA 0.051 4.790 4.740 -0.002 0.000 0.177 136 N C 0.607 176.052 175.510 -0.108 0.000 1.036 136 N CA 0.201 53.222 53.050 -0.049 0.000 0.901 136 N CB -0.069 38.414 38.487 -0.007 0.000 0.976 136 N HN 0.372 nan 8.380 nan 0.000 0.444 137 M N 1.701 121.264 119.600 -0.063 0.000 2.235 137 M HA 0.170 4.649 4.480 -0.002 0.000 0.351 137 M C -0.763 175.466 176.300 -0.117 0.000 1.178 137 M CA -0.048 55.224 55.300 -0.046 0.000 1.143 137 M CB 0.486 33.103 32.600 0.027 0.000 1.530 137 M HN -0.047 nan 8.290 nan 0.000 0.461 138 N N 3.805 122.425 118.700 -0.133 0.000 2.242 138 N HA 0.535 5.274 4.740 -0.002 0.000 0.292 138 N C -2.831 172.705 175.510 0.043 0.000 1.125 138 N CA -1.239 51.731 53.050 -0.133 0.000 0.783 138 N CB 1.751 39.954 38.487 -0.473 0.000 1.558 138 N HN 0.403 nan 8.380 nan 0.000 0.472 139 P HA 0.058 nan 4.420 nan 0.000 0.268 139 P C -0.107 177.267 177.300 0.123 0.000 1.205 139 P CA -0.238 62.924 63.100 0.103 0.000 0.771 139 P CB 0.621 32.376 31.700 0.093 0.000 0.858 140 V N 4.422 124.402 119.914 0.110 0.000 2.694 140 V HA -0.059 4.060 4.120 -0.002 0.000 0.306 140 V C 0.818 176.843 176.094 -0.116 0.000 1.054 140 V CA 0.552 62.846 62.300 -0.011 0.000 1.161 140 V CB -0.260 31.425 31.823 -0.229 0.000 0.916 140 V HN 0.362 nan 8.190 nan 0.000 0.490 141 I N 5.676 126.102 120.570 -0.239 0.000 2.297 141 I HA 0.283 4.452 4.170 -0.002 0.000 0.291 141 I C -0.454 175.372 176.117 -0.486 0.000 1.033 141 I CA 0.026 61.068 61.300 -0.429 0.000 1.253 141 I CB 0.398 37.982 38.000 -0.692 0.000 1.396 141 I HN 0.438 nan 8.210 nan 0.000 0.476 142 F N 5.353 125.138 119.950 -0.276 0.000 2.406 142 F HA 0.298 4.824 4.527 -0.002 0.000 0.358 142 F C 1.343 177.017 175.800 -0.210 0.000 1.161 142 F CA -0.282 57.596 58.000 -0.202 0.000 1.185 142 F CB 0.951 39.843 39.000 -0.179 0.000 1.421 142 F HN 0.587 nan 8.300 nan 0.000 0.576 143 A N 2.764 125.526 122.820 -0.098 0.000 2.067 143 A HA 0.439 4.758 4.320 -0.002 0.000 0.217 143 A C 1.563 179.188 177.584 0.068 0.000 1.156 143 A CA 0.789 52.840 52.037 0.023 0.000 0.683 143 A CB -0.882 18.156 19.000 0.063 0.000 0.808 143 A HN 1.009 nan 8.150 nan 0.000 0.455 144 G N -0.987 107.812 108.800 -0.003 0.000 2.760 144 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.246 144 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.246 144 G C -0.663 174.231 174.900 -0.010 0.000 1.359 144 G CA 0.028 45.094 45.100 -0.056 0.000 0.861 144 G HN 0.862 nan 8.290 nan 0.000 0.541 145 D N -0.157 120.235 120.400 -0.014 0.000 2.549 145 D HA 0.613 5.251 4.640 -0.002 0.000 0.251 145 D C -0.321 176.000 176.300 0.035 0.000 1.153 145 D CA -0.689 53.332 54.000 0.035 0.000 0.861 145 D CB 0.655 41.492 40.800 0.063 0.000 1.207 145 D HN 0.464 nan 8.370 nan 0.000 0.543 146 K N 4.642 125.067 120.400 0.041 0.000 2.705 146 K HA 0.307 4.626 4.320 -0.002 0.000 0.238 146 K C -2.659 173.963 176.600 0.036 0.000 0.996 146 K CA -1.735 54.572 56.287 0.034 0.000 1.007 146 K CB 1.714 34.229 32.500 0.025 0.000 1.206 146 K HN 0.314 nan 8.250 nan 0.000 0.488 147 P HA -0.118 nan 4.420 nan 0.000 0.261 147 P C 0.893 178.211 177.300 0.030 0.000 1.165 147 P CA 1.421 64.546 63.100 0.042 0.000 0.759 147 P CB 0.449 32.175 31.700 0.043 0.000 0.772 148 G N 1.497 110.314 108.800 0.028 0.000 2.194 148 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.236 148 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.236 148 G C -0.041 174.864 174.900 0.008 0.000 0.987 148 G CA 0.162 45.272 45.100 0.017 0.000 0.635 148 G HN 0.726 nan 8.290 nan 0.000 0.520 149 Q N 0.059 119.866 119.800 0.011 0.000 2.289 149 Q HA 0.493 4.832 4.340 -0.002 0.000 0.270 149 Q C -1.285 174.719 176.000 0.006 0.000 1.038 149 Q CA -0.940 54.863 55.803 0.001 0.000 0.812 149 Q CB 1.096 29.832 28.738 -0.003 0.000 1.300 149 Q HN 0.079 nan 8.270 nan 0.000 0.427 150 N N 2.314 121.009 118.700 -0.009 0.000 2.448 150 N HA 0.018 4.756 4.740 -0.002 0.000 0.250 150 N C 0.621 176.129 175.510 -0.005 0.000 1.136 150 N CA 0.462 53.508 53.050 -0.008 0.000 0.953 150 N CB 1.161 39.625 38.487 -0.037 0.000 1.251 150 N HN 0.795 nan 8.380 nan 0.000 0.502 151 T N 0.574 115.146 114.554 0.031 0.000 3.051 151 T HA -0.019 4.330 4.350 -0.002 0.000 0.269 151 T C 1.306 176.087 174.700 0.134 0.000 1.127 151 T CA 0.970 63.114 62.100 0.072 0.000 1.107 151 T CB 0.119 69.050 68.868 0.104 0.000 0.898 151 T HN 0.389 nan 8.240 nan 0.000 0.517 152 K N 0.884 121.319 120.400 0.057 0.000 2.186 152 K HA 0.129 4.448 4.320 -0.002 0.000 0.202 152 K C 2.698 179.259 176.600 -0.065 0.000 1.052 152 K CA 0.846 57.144 56.287 0.018 0.000 0.965 152 K CB 0.015 32.446 32.500 -0.116 0.000 0.746 152 K HN 0.285 nan 8.250 nan 0.000 0.457 153 S N 2.177 117.811 115.700 -0.110 0.000 2.359 153 S HA -0.243 4.226 4.470 -0.002 0.000 0.224 153 S C 1.975 176.476 174.600 -0.165 0.000 1.035 153 S CA 1.758 59.864 58.200 -0.158 0.000 1.018 153 S CB -0.357 62.761 63.200 -0.137 0.000 0.876 153 S HN 0.409 nan 8.310 nan 0.000 0.448 154 Q N 0.192 119.878 119.800 -0.190 0.000 2.096 154 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 154 Q C 1.812 177.601 176.000 -0.352 0.000 0.982 154 Q CA 1.685 57.303 55.803 -0.310 0.000 0.850 154 Q CB -0.759 27.718 28.738 -0.434 0.000 0.901 154 Q HN 0.655 nan 8.270 nan 0.000 0.422 155 W N 1.131 122.328 121.300 -0.172 0.000 2.388 155 W HA 0.049 4.708 4.660 -0.002 0.000 0.294 155 W C 1.986 178.342 176.519 -0.271 0.000 1.212 155 W CA 0.290 57.517 57.345 -0.198 0.000 1.271 155 W CB -0.050 29.307 29.460 -0.172 0.000 1.126 155 W HN 0.049 nan 8.180 nan 0.000 0.535 156 L N 0.105 121.269 121.223 -0.098 0.000 2.083 156 L HA -0.248 4.091 4.340 -0.002 0.000 0.209 156 L C 2.584 179.346 176.870 -0.180 0.000 1.083 156 L CA 1.418 56.130 54.840 -0.212 0.000 0.752 156 L CB -1.056 40.818 42.059 -0.308 0.000 0.899 156 L HN 0.176 nan 8.230 nan 0.000 0.433 157 Q N 0.291 119.991 119.800 -0.167 0.000 2.016 157 Q HA -0.216 4.123 4.340 -0.002 0.000 0.200 157 Q C 1.710 177.620 176.000 -0.149 0.000 0.978 157 Q CA 1.811 57.522 55.803 -0.154 0.000 0.833 157 Q CB 0.132 28.775 28.738 -0.159 0.000 0.895 157 Q HN 0.428 nan 8.270 nan 0.000 0.427 158 D N 0.404 120.704 120.400 -0.165 0.000 2.144 158 D HA -0.134 4.505 4.640 -0.002 0.000 0.199 158 D C 1.262 177.491 176.300 -0.119 0.000 0.984 158 D CA 1.089 55.004 54.000 -0.143 0.000 0.834 158 D CB 0.040 40.731 40.800 -0.181 0.000 0.955 158 D HN 0.117 nan 8.370 nan 0.000 0.465 159 K N 0.517 120.806 120.400 -0.186 0.000 2.417 159 K HA 0.036 4.355 4.320 -0.002 0.000 0.196 159 K C 0.291 176.745 176.600 -0.244 0.000 1.023 159 K CA -0.262 55.820 56.287 -0.342 0.000 1.122 159 K CB -0.264 31.698 32.500 -0.897 0.000 0.850 159 K HN -0.038 nan 8.250 nan 0.000 0.521 160 N N 1.446 120.053 118.700 -0.155 0.000 2.716 160 N HA -0.210 4.528 4.740 -0.002 0.000 0.250 160 N C -0.845 174.608 175.510 -0.094 0.000 1.033 160 N CA 0.252 53.242 53.050 -0.100 0.000 0.727 160 N CB -1.669 36.787 38.487 -0.051 0.000 0.950 160 N HN 0.293 nan 8.380 nan 0.000 0.541 161 I N 0.646 121.131 120.570 -0.141 0.000 2.533 161 I HA -0.005 4.164 4.170 -0.002 0.000 0.284 161 I C 1.593 177.658 176.117 -0.086 0.000 1.109 161 I CA -0.183 61.057 61.300 -0.101 0.000 1.412 161 I CB 0.675 38.601 38.000 -0.123 0.000 1.396 161 I HN 0.086 nan 8.210 nan 0.000 0.543 162 R N 5.966 126.426 120.500 -0.066 0.000 2.307 162 R HA 0.429 4.767 4.340 -0.002 0.000 0.200 162 R C -0.159 176.081 176.300 -0.100 0.000 0.893 162 R CA 0.312 56.370 56.100 -0.070 0.000 1.042 162 R CB 0.075 30.351 30.300 -0.040 0.000 1.059 162 R HN 0.495 nan 8.270 nan 0.000 0.530 163 I N 0.151 120.634 120.570 -0.146 0.000 2.569 163 I HA 0.309 4.478 4.170 -0.002 0.000 0.290 163 I C -1.319 174.610 176.117 -0.314 0.000 1.088 163 I CA -0.985 60.150 61.300 -0.276 0.000 1.047 163 I CB 2.538 40.320 38.000 -0.364 0.000 1.237 163 I HN -0.247 nan 8.210 nan 0.000 0.421 164 F N 6.441 126.070 119.950 -0.534 0.000 2.507 164 F HA 0.560 5.085 4.527 -0.002 0.000 0.328 164 F C -1.255 174.207 175.800 -0.562 0.000 1.136 164 F CA -0.736 56.976 58.000 -0.480 0.000 0.930 164 F CB 1.090 39.938 39.000 -0.254 0.000 1.166 164 F HN 0.207 nan 8.300 nan 0.000 0.436 165 Y N 3.636 123.402 120.300 -0.890 0.000 2.320 165 Y HA 0.684 5.233 4.550 -0.002 0.000 0.334 165 Y C 0.669 176.146 175.900 -0.706 0.000 1.055 165 Y CA -0.606 57.090 58.100 -0.673 0.000 1.143 165 Y CB 1.650 39.711 38.460 -0.665 0.000 1.193 165 Y HN 0.758 nan 8.280 nan 0.000 0.477 166 G N 1.225 109.910 108.800 -0.191 0.000 2.673 166 G HA2 0.229 4.188 3.960 -0.002 0.000 0.292 166 G HA3 0.229 4.188 3.960 -0.002 0.000 0.292 166 G C -0.682 174.238 174.900 0.032 0.000 1.450 166 G CA -0.781 44.268 45.100 -0.084 0.000 0.837 166 G HN 0.546 nan 8.290 nan 0.000 0.505 167 D N -0.747 119.694 120.400 0.069 0.000 2.327 167 D HA 0.062 4.701 4.640 -0.002 0.000 0.205 167 D C 0.813 177.150 176.300 0.063 0.000 0.989 167 D CA 0.271 54.313 54.000 0.070 0.000 0.873 167 D CB 0.361 41.210 40.800 0.082 0.000 0.955 167 D HN 0.174 nan 8.370 nan 0.000 0.515 168 S N 1.030 116.784 115.700 0.090 0.000 2.585 168 S HA 0.119 4.588 4.470 -0.002 0.000 0.277 168 S C 0.488 175.172 174.600 0.140 0.000 1.241 168 S CA -0.683 57.572 58.200 0.090 0.000 1.041 168 S CB 1.975 65.246 63.200 0.119 0.000 0.987 168 S HN -0.018 nan 8.310 nan 0.000 0.512 169 D N 2.495 122.996 120.400 0.169 0.000 2.172 169 D HA -0.192 4.447 4.640 -0.002 0.000 0.196 169 D C 1.631 178.032 176.300 0.168 0.000 0.999 169 D CA 1.761 55.952 54.000 0.319 0.000 0.856 169 D CB -0.532 40.492 40.800 0.372 0.000 0.934 169 D HN 0.783 nan 8.370 nan 0.000 0.453 170 N N 0.525 119.298 118.700 0.122 0.000 2.289 170 N HA -0.148 4.591 4.740 -0.002 0.000 0.184 170 N C 1.037 176.598 175.510 0.085 0.000 1.016 170 N CA 1.165 54.258 53.050 0.072 0.000 0.872 170 N CB -0.063 38.480 38.487 0.093 0.000 0.973 170 N HN 0.066 nan 8.380 nan 0.000 0.433 171 D N 0.619 121.123 120.400 0.172 0.000 2.123 171 D HA -0.046 4.593 4.640 -0.002 0.000 0.200 171 D C 1.917 178.352 176.300 0.225 0.000 0.976 171 D CA 0.706 54.901 54.000 0.325 0.000 0.831 171 D CB -0.019 40.978 40.800 0.328 0.000 0.974 171 D HN 0.259 nan 8.370 nan 0.000 0.469 172 I N 1.532 122.164 120.570 0.104 0.000 2.202 172 I HA -0.178 3.990 4.170 -0.002 0.000 0.242 172 I C 2.647 178.664 176.117 -0.165 0.000 1.091 172 I CA 1.335 62.639 61.300 0.006 0.000 1.368 172 I CB -1.631 36.418 38.000 0.081 0.000 1.058 172 I HN 0.077 nan 8.210 nan 0.000 0.410 173 T N -0.679 113.701 114.554 -0.290 0.000 2.995 173 T HA 0.070 4.419 4.350 -0.002 0.000 0.269 173 T C 2.012 176.590 174.700 -0.204 0.000 1.091 173 T CA 0.881 62.768 62.100 -0.354 0.000 1.128 173 T CB -0.298 68.303 68.868 -0.444 0.000 0.891 173 T HN 0.248 nan 8.240 nan 0.000 0.492 174 A N 1.886 124.617 122.820 -0.148 0.000 1.902 174 A HA 0.318 4.637 4.320 -0.002 0.000 0.217 174 A C 2.842 180.306 177.584 -0.200 0.000 1.181 174 A CA 1.810 53.739 52.037 -0.180 0.000 0.623 174 A CB -1.438 17.419 19.000 -0.238 0.000 0.818 174 A HN 0.752 nan 8.150 nan 0.000 0.443 175 A N -0.334 122.393 122.820 -0.155 0.000 1.902 175 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 175 A C 2.236 179.744 177.584 -0.127 0.000 1.181 175 A CA 1.715 53.677 52.037 -0.126 0.000 0.623 175 A CB -0.455 18.517 19.000 -0.045 0.000 0.818 175 A HN 0.523 nan 8.150 nan 0.000 0.443 176 R N -0.355 120.060 120.500 -0.141 0.000 2.081 176 R HA -0.121 4.217 4.340 -0.002 0.000 0.235 176 R C 1.635 177.858 176.300 -0.127 0.000 1.131 176 R CA 1.493 57.511 56.100 -0.138 0.000 0.960 176 R CB -0.337 29.854 30.300 -0.182 0.000 0.856 176 R HN 0.461 nan 8.270 nan 0.000 0.436 177 D N -0.383 119.933 120.400 -0.140 0.000 2.190 177 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 177 D C 1.518 177.749 176.300 -0.114 0.000 0.992 177 D CA 1.532 55.457 54.000 -0.124 0.000 0.854 177 D CB 0.111 40.833 40.800 -0.130 0.000 0.936 177 D HN 0.267 nan 8.370 nan 0.000 0.462 178 V N -4.326 115.515 119.914 -0.122 0.000 3.483 178 V HA 0.532 4.651 4.120 -0.002 0.000 0.301 178 V C 1.305 177.341 176.094 -0.097 0.000 1.389 178 V CA 0.410 62.642 62.300 -0.114 0.000 1.101 178 V CB 0.177 31.919 31.823 -0.135 0.000 0.971 178 V HN 0.164 nan 8.190 nan 0.000 0.434 179 G N 0.258 109.004 108.800 -0.090 0.000 2.153 179 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.252 179 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.252 179 G C 0.377 175.233 174.900 -0.074 0.000 0.994 179 G CA 0.481 45.536 45.100 -0.074 0.000 0.698 179 G HN 1.617 nan 8.290 nan 0.000 0.521 180 A N -0.583 122.184 122.820 -0.088 0.000 2.257 180 A HA 0.830 5.148 4.320 -0.002 0.000 0.289 180 A C 0.708 178.240 177.584 -0.087 0.000 1.095 180 A CA 0.213 52.197 52.037 -0.089 0.000 0.836 180 A CB 0.472 19.409 19.000 -0.104 0.000 1.111 180 A HN 0.976 nan 8.150 nan 0.000 0.497 181 R N 0.735 121.176 120.500 -0.098 0.000 2.210 181 R HA 0.426 4.765 4.340 -0.002 0.000 0.338 181 R C 0.194 176.405 176.300 -0.148 0.000 1.062 181 R CA 0.319 56.354 56.100 -0.109 0.000 0.902 181 R CB 0.175 30.411 30.300 -0.106 0.000 1.050 181 R HN 0.788 nan 8.270 nan 0.000 0.461 182 G N 5.381 114.116 108.800 -0.108 0.000 2.325 182 G HA2 0.452 4.410 3.960 -0.002 0.000 0.298 182 G HA3 0.452 4.410 3.960 -0.002 0.000 0.298 182 G C -0.432 174.392 174.900 -0.128 0.000 1.134 182 G CA -0.666 44.374 45.100 -0.099 0.000 0.876 182 G HN 0.605 nan 8.290 nan 0.000 0.452 183 I N 1.668 122.117 120.570 -0.201 0.000 2.436 183 I HA 0.356 4.525 4.170 -0.002 0.000 0.289 183 I C 0.055 176.153 176.117 -0.030 0.000 1.010 183 I CA -1.048 60.174 61.300 -0.130 0.000 1.098 183 I CB 2.282 40.190 38.000 -0.153 0.000 1.266 183 I HN 0.372 nan 8.210 nan 0.000 0.434 184 R N 6.503 126.998 120.500 -0.009 0.000 2.357 184 R HA 0.557 4.896 4.340 -0.002 0.000 0.296 184 R C -1.075 175.253 176.300 0.046 0.000 1.052 184 R CA -0.085 56.022 56.100 0.012 0.000 0.988 184 R CB 0.663 30.948 30.300 -0.026 0.000 1.025 184 R HN 0.545 nan 8.270 nan 0.000 0.469 185 I N 6.018 126.627 120.570 0.065 0.000 2.377 185 I HA 0.213 4.381 4.170 -0.002 0.000 0.293 185 I C -0.084 176.084 176.117 0.085 0.000 0.987 185 I CA -1.019 60.331 61.300 0.082 0.000 1.185 185 I CB 1.602 39.654 38.000 0.086 0.000 1.341 185 I HN 0.495 nan 8.210 nan 0.000 0.455 186 L N 6.104 127.392 121.223 0.108 0.000 2.477 186 L HA 0.190 4.529 4.340 -0.002 0.000 0.272 186 L C 0.852 177.793 176.870 0.119 0.000 1.157 186 L CA 0.010 54.921 54.840 0.118 0.000 0.889 186 L CB -0.057 42.099 42.059 0.161 0.000 1.158 186 L HN 0.550 nan 8.230 nan 0.000 0.473 187 R N 3.195 123.757 120.500 0.104 0.000 2.489 187 R HA 0.345 4.684 4.340 -0.002 0.000 0.287 187 R C 0.021 176.410 176.300 0.149 0.000 1.053 187 R CA -0.325 55.850 56.100 0.124 0.000 1.036 187 R CB 0.690 31.034 30.300 0.073 0.000 0.966 187 R HN 0.746 nan 8.270 nan 0.000 0.432 188 A N 2.824 125.772 122.820 0.213 0.000 2.425 188 A HA 0.071 4.390 4.320 -0.002 0.000 0.242 188 A C 1.184 178.874 177.584 0.176 0.000 1.077 188 A CA 0.248 52.403 52.037 0.197 0.000 0.781 188 A CB 0.467 19.594 19.000 0.211 0.000 1.020 188 A HN 0.994 nan 8.150 nan 0.000 0.494 189 S N 0.840 116.609 115.700 0.115 0.000 2.481 189 S HA -0.138 4.331 4.470 -0.002 0.000 0.231 189 S C 0.945 175.601 174.600 0.093 0.000 0.996 189 S CA 0.968 59.220 58.200 0.087 0.000 0.942 189 S CB -0.450 62.782 63.200 0.054 0.000 0.768 189 S HN 0.891 nan 8.310 nan 0.000 0.520 190 N N 1.549 120.323 118.700 0.123 0.000 2.322 190 N HA 0.134 4.873 4.740 -0.002 0.000 0.194 190 N C 0.175 175.878 175.510 0.322 0.000 1.126 190 N CA 0.101 53.238 53.050 0.146 0.000 0.845 190 N CB -0.350 38.175 38.487 0.064 0.000 0.976 190 N HN 0.306 nan 8.380 nan 0.000 0.475 191 S N 0.217 116.132 115.700 0.359 0.000 2.572 191 S HA 0.078 4.547 4.470 -0.002 0.000 0.279 191 S C 1.353 176.020 174.600 0.111 0.000 1.341 191 S CA 0.032 58.374 58.200 0.237 0.000 1.043 191 S CB 0.416 63.734 63.200 0.197 0.000 0.887 191 S HN 0.501 nan 8.310 nan 0.000 0.516 192 T N 2.228 116.815 114.554 0.056 0.000 3.113 192 T HA 0.054 4.403 4.350 -0.002 0.000 0.256 192 T C 0.395 175.205 174.700 0.185 0.000 1.131 192 T CA 0.189 62.339 62.100 0.084 0.000 1.074 192 T CB -0.282 68.649 68.868 0.106 0.000 0.944 192 T HN 0.589 nan 8.240 nan 0.000 0.516 193 Y N 2.975 123.276 120.300 0.002 0.000 2.556 193 Y HA 0.519 5.067 4.550 -0.002 0.000 0.352 193 Y C -0.286 175.630 175.900 0.027 0.000 1.006 193 Y CA -1.938 56.164 58.100 0.003 0.000 1.277 193 Y CB -0.152 38.272 38.460 -0.060 0.000 1.136 193 Y HN -0.027 nan 8.280 nan 0.000 0.523 194 K N 6.104 126.623 120.400 0.199 0.000 2.435 194 K HA 0.499 4.818 4.320 -0.002 0.000 0.251 194 K C -2.405 174.223 176.600 0.046 0.000 0.954 194 K CA -1.722 54.601 56.287 0.059 0.000 0.820 194 K CB 1.386 33.932 32.500 0.076 0.000 1.292 194 K HN 0.502 nan 8.250 nan 0.000 0.436 195 P HA 0.244 nan 4.420 nan 0.000 0.272 195 P C -0.160 177.094 177.300 -0.076 0.000 1.230 195 P CA -0.505 62.582 63.100 -0.022 0.000 0.788 195 P CB 0.559 32.251 31.700 -0.014 0.000 0.949 196 L N 2.213 123.409 121.223 -0.045 0.000 2.525 196 L HA 0.108 4.447 4.340 -0.002 0.000 0.278 196 L C -1.669 175.162 176.870 -0.065 0.000 1.218 196 L CA -1.485 53.324 54.840 -0.051 0.000 0.878 196 L CB -0.660 41.398 42.059 -0.003 0.000 1.127 196 L HN 0.312 nan 8.230 nan 0.000 0.492 197 P HA 0.043 nan 4.420 nan 0.000 0.272 197 P C -0.907 176.360 177.300 -0.054 0.000 1.230 197 P CA -0.468 62.591 63.100 -0.069 0.000 0.788 197 P CB 0.400 32.065 31.700 -0.057 0.000 0.949 198 Q N 0.832 120.585 119.800 -0.079 0.000 2.452 198 Q HA 0.332 4.671 4.340 -0.002 0.000 0.230 198 Q C -0.049 175.876 176.000 -0.126 0.000 1.180 198 Q CA -0.136 55.608 55.803 -0.099 0.000 0.914 198 Q CB -0.015 28.647 28.738 -0.127 0.000 1.408 198 Q HN 0.464 nan 8.270 nan 0.000 0.520 199 A N 0.886 123.653 122.820 -0.088 0.000 2.546 199 A HA 0.402 4.721 4.320 -0.002 0.000 0.243 199 A C 1.329 178.797 177.584 -0.193 0.000 1.063 199 A CA 0.890 52.857 52.037 -0.115 0.000 0.757 199 A CB -0.099 18.846 19.000 -0.092 0.000 0.991 199 A HN 0.934 nan 8.150 nan 0.000 0.503 200 G N 0.884 109.564 108.800 -0.199 0.000 2.175 200 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.244 200 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.244 200 G C 1.126 175.903 174.900 -0.204 0.000 0.982 200 G CA 0.881 45.852 45.100 -0.215 0.000 0.641 200 G HN 2.011 nan 8.290 nan 0.000 0.527 201 A N -0.478 122.156 122.820 -0.310 0.000 2.125 201 A HA 0.450 4.769 4.320 -0.002 0.000 0.219 201 A C 1.527 178.740 177.584 -0.618 0.000 1.156 201 A CA 1.781 53.525 52.037 -0.488 0.000 0.671 201 A CB -0.417 18.194 19.000 -0.648 0.000 0.794 201 A HN 0.751 nan 8.150 nan 0.000 0.459 202 F N -1.152 118.771 119.950 -0.046 0.000 2.639 202 F HA 0.405 4.931 4.527 -0.002 0.000 0.302 202 F C 1.714 177.492 175.800 -0.036 0.000 1.097 202 F CA -0.030 57.949 58.000 -0.036 0.000 1.294 202 F CB -0.075 38.906 39.000 -0.032 0.000 1.027 202 F HN 0.272 nan 8.300 nan 0.000 0.550 203 G N 0.418 109.249 108.800 0.051 0.000 2.168 203 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.263 203 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.263 203 G C 0.355 175.284 174.900 0.047 0.000 0.977 203 G CA 0.428 45.550 45.100 0.036 0.000 0.659 203 G HN 0.424 nan 8.290 nan 0.000 0.533 204 E N 1.324 121.554 120.200 0.050 0.000 2.392 204 E HA 0.312 4.661 4.350 -0.002 0.000 0.259 204 E C 0.137 176.698 176.600 -0.065 0.000 1.108 204 E CA -0.335 56.074 56.400 0.016 0.000 0.916 204 E CB 0.731 30.458 29.700 0.045 0.000 0.989 204 E HN 0.502 nan 8.360 nan 0.000 0.432 205 E N 0.457 120.588 120.200 -0.115 0.000 2.442 205 E HA 0.184 4.533 4.350 -0.002 0.000 0.262 205 E C -0.648 175.832 176.600 -0.199 0.000 1.004 205 E CA -0.032 56.223 56.400 -0.242 0.000 0.928 205 E CB 1.032 30.563 29.700 -0.282 0.000 0.937 205 E HN 0.281 nan 8.360 nan 0.000 0.446 206 V N 4.534 124.285 119.914 -0.271 0.000 2.588 206 V HA 0.302 4.421 4.120 -0.002 0.000 0.304 206 V C -0.026 176.071 176.094 0.004 0.000 1.042 206 V CA -0.757 61.397 62.300 -0.244 0.000 0.877 206 V CB 1.488 32.930 31.823 -0.635 0.000 0.996 206 V HN 0.540 nan 8.190 nan 0.000 0.425 207 I N 4.757 125.398 120.570 0.120 0.000 2.416 207 I HA 0.220 4.389 4.170 -0.002 0.000 0.288 207 I C 0.524 176.850 176.117 0.348 0.000 1.051 207 I CA -0.471 60.948 61.300 0.199 0.000 1.375 207 I CB 1.453 39.520 38.000 0.112 0.000 1.407 207 I HN 0.604 nan 8.210 nan 0.000 0.516 208 V N 4.729 124.846 119.914 0.338 0.000 2.872 208 V HA 0.066 4.185 4.120 -0.002 0.000 0.307 208 V C 0.843 176.957 176.094 0.033 0.000 1.072 208 V CA -0.639 61.751 62.300 0.151 0.000 1.148 208 V CB 0.341 32.157 31.823 -0.011 0.000 0.954 208 V HN 1.026 nan 8.190 nan 0.000 0.490 209 N N 1.767 120.446 118.700 -0.034 0.000 2.714 209 N HA -0.197 4.542 4.740 -0.002 0.000 0.250 209 N C 0.907 176.294 175.510 -0.205 0.000 1.117 209 N CA 1.373 54.374 53.050 -0.081 0.000 0.719 209 N CB -1.882 36.552 38.487 -0.088 0.000 1.081 209 N HN 1.297 nan 8.380 nan 0.000 0.557 210 S N -0.807 114.865 115.700 -0.047 0.000 2.634 210 S HA 0.007 4.476 4.470 -0.002 0.000 0.221 210 S C 1.383 175.975 174.600 -0.014 0.000 0.952 210 S CA 0.019 58.183 58.200 -0.060 0.000 0.930 210 S CB 0.282 63.505 63.200 0.039 0.000 0.780 210 S HN 0.450 nan 8.310 nan 0.000 0.498 211 E N 1.198 121.413 120.200 0.025 0.000 2.427 211 E HA -0.026 4.323 4.350 -0.002 0.000 0.196 211 E C 0.335 177.041 176.600 0.177 0.000 1.028 211 E CA 0.172 56.649 56.400 0.127 0.000 0.864 211 E CB -0.476 29.327 29.700 0.171 0.000 0.813 211 E HN 0.863 nan 8.360 nan 0.000 0.514 212 Y N 0.000 120.332 120.300 0.053 0.000 2.660 212 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 212 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 212 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758