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 2z2s_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDRTDWVALX RAIRDHRDEA AFAELFQHFA PKVKGFLXKS GSVASQAEEC DATA SEQUENCE AQDVXATVWQ KAHLFDPSRA SVATWIFTIA RNRRIDGLRK DRQPEPEDLF DATA SEQUENCE WGPDSEPDQA DVYEXQQENA RLGRAIARLP EAQRALIERA FFGDXXXXXX DATA SEQUENCE XXXXGLPLGT IKSRIRLALD RLRQH 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.478 174.600 -0.203 0.000 1.055 5 S CA 0.000 58.106 58.200 -0.157 0.000 1.107 5 S CB 0.000 63.090 63.200 -0.183 0.000 0.593 6 D N 1.286 121.599 120.400 -0.145 0.000 2.264 6 D HA -0.051 4.589 4.640 0.000 0.000 0.208 6 D C 1.775 177.975 176.300 -0.166 0.000 0.966 6 D CA 0.785 54.703 54.000 -0.137 0.000 0.864 6 D CB 0.245 41.000 40.800 -0.075 0.000 0.933 6 D HN 0.686 nan 8.370 nan 0.000 0.499 7 R N -0.834 119.564 120.500 -0.170 0.000 2.236 7 R HA 0.034 4.374 4.340 0.000 0.000 0.208 7 R C 1.462 177.544 176.300 -0.363 0.000 1.036 7 R CA 0.721 56.731 56.100 -0.150 0.000 1.001 7 R CB 0.201 30.451 30.300 -0.083 0.000 0.896 7 R HN -0.024 nan 8.270 nan 0.000 0.464 8 T N -0.035 114.162 114.554 -0.595 0.000 3.054 8 T HA -0.020 4.330 4.350 0.000 0.000 0.255 8 T C 0.259 174.082 174.700 -1.462 0.000 1.035 8 T CA -0.015 61.318 62.100 -1.279 0.000 0.941 8 T CB 0.161 68.565 68.868 -0.773 0.000 1.026 8 T HN 0.045 nan 8.240 nan 0.000 0.533 9 D N 1.060 121.032 120.400 -0.713 0.000 2.662 9 D HA 0.003 4.643 4.640 0.000 0.000 0.228 9 D C 0.624 176.786 176.300 -0.229 0.000 1.093 9 D CA -0.407 53.345 54.000 -0.414 0.000 1.075 9 D CB -0.405 40.280 40.800 -0.191 0.000 1.122 9 D HN 0.490 nan 8.370 nan 0.000 0.475 10 W N 1.118 122.441 121.300 0.038 0.000 2.275 10 W HA -0.343 4.317 4.660 0.000 0.000 0.321 10 W C 2.333 178.866 176.519 0.023 0.000 1.269 10 W CA 0.285 57.670 57.345 0.067 0.000 1.274 10 W CB -0.667 28.884 29.460 0.151 0.000 1.141 10 W HN 0.126 nan 8.180 nan 0.000 0.493 11 V N 0.968 121.031 119.914 0.248 0.000 2.255 11 V HA -0.370 3.750 4.120 0.000 0.000 0.247 11 V C 2.477 178.659 176.094 0.146 0.000 1.051 11 V CA 2.292 64.721 62.300 0.215 0.000 1.018 11 V CB -1.691 30.257 31.823 0.209 0.000 0.641 11 V HN 0.321 nan 8.190 nan 0.000 0.445 12 A N -0.345 122.531 122.820 0.093 0.000 1.892 12 A HA -0.123 4.197 4.320 0.000 0.000 0.218 12 A C 1.458 179.094 177.584 0.085 0.000 1.188 12 A CA 1.400 53.476 52.037 0.064 0.000 0.631 12 A CB -0.608 18.407 19.000 0.025 0.000 0.822 12 A HN 0.474 nan 8.150 nan 0.000 0.447 16 A N 1.306 124.151 122.820 0.041 0.000 1.877 16 A HA 0.007 4.327 4.320 0.000 0.000 0.216 16 A C 1.902 179.505 177.584 0.032 0.000 1.186 16 A CA 1.717 53.807 52.037 0.090 0.000 0.620 16 A CB -0.582 18.508 19.000 0.151 0.000 0.822 16 A HN 0.299 nan 8.150 nan 0.000 0.443 17 I N -1.023 119.551 120.570 0.007 0.000 2.252 17 I HA -0.222 3.948 4.170 0.000 0.000 0.245 17 I C 2.698 178.655 176.117 -0.266 0.000 1.102 17 I CA 1.532 62.750 61.300 -0.137 0.000 1.385 17 I CB -0.378 37.557 38.000 -0.108 0.000 1.064 17 I HN 0.414 nan 8.210 nan 0.000 0.414 18 R N 1.268 121.660 120.500 -0.180 0.000 2.080 18 R HA -0.209 4.131 4.340 0.000 0.000 0.236 18 R C 1.496 177.666 176.300 -0.217 0.000 1.137 18 R CA 2.342 58.336 56.100 -0.176 0.000 0.943 18 R CB -0.139 30.096 30.300 -0.109 0.000 0.846 18 R HN 0.328 nan 8.270 nan 0.000 0.431 19 D N -1.273 118.953 120.400 -0.291 0.000 2.327 19 D HA -0.012 4.628 4.640 0.000 0.000 0.205 19 D C 0.777 176.718 176.300 -0.598 0.000 0.989 19 D CA 0.789 54.500 54.000 -0.482 0.000 0.873 19 D CB 0.254 40.642 40.800 -0.686 0.000 0.955 19 D HN 0.463 nan 8.370 nan 0.000 0.515 20 H N -0.181 118.871 119.070 -0.030 0.000 3.230 20 H HA 0.301 4.857 4.556 0.000 0.000 0.259 20 H C 0.023 175.368 175.328 0.029 0.000 1.195 20 H CA -0.227 55.823 56.048 0.005 0.000 1.112 20 H CB 0.775 30.554 29.762 0.029 0.000 1.638 20 H HN -0.011 nan 8.280 nan 0.000 0.624 21 R N 1.574 122.086 120.500 0.020 0.000 3.405 21 R HA -0.149 4.191 4.340 0.000 0.000 0.258 21 R C -0.528 175.993 176.300 0.367 0.000 1.030 21 R CA 0.603 56.736 56.100 0.056 0.000 0.691 21 R CB -1.585 28.837 30.300 0.204 0.000 1.093 21 R HN 0.243 nan 8.270 nan 0.000 0.448 22 D N 1.501 122.072 120.400 0.285 0.000 2.357 22 D HA -0.009 4.631 4.640 0.000 0.000 0.265 22 D C 1.003 177.566 176.300 0.439 0.000 1.334 22 D CA 0.316 54.503 54.000 0.311 0.000 0.984 22 D CB 0.453 41.403 40.800 0.250 0.000 1.077 22 D HN 0.368 nan 8.370 nan 0.000 0.514 23 E N 2.299 122.733 120.200 0.390 0.000 2.153 23 E HA -0.177 4.173 4.350 0.000 0.000 0.194 23 E C 1.780 178.566 176.600 0.310 0.000 0.988 23 E CA 0.926 57.524 56.400 0.330 0.000 0.811 23 E CB 0.111 29.878 29.700 0.111 0.000 0.746 23 E HN 0.562 nan 8.360 nan 0.000 0.466 24 A N 1.880 124.840 122.820 0.233 0.000 1.873 24 A HA -0.080 4.240 4.320 0.000 0.000 0.215 24 A C 2.483 180.204 177.584 0.229 0.000 1.186 24 A CA 1.565 53.715 52.037 0.187 0.000 0.616 24 A CB -0.694 18.386 19.000 0.134 0.000 0.823 24 A HN 0.286 nan 8.150 nan 0.000 0.442 25 A N -1.011 121.966 122.820 0.261 0.000 1.917 25 A HA -0.155 4.165 4.320 0.000 0.000 0.219 25 A C 2.071 179.857 177.584 0.337 0.000 1.182 25 A CA 1.852 54.053 52.037 0.274 0.000 0.633 25 A CB -0.808 18.352 19.000 0.267 0.000 0.819 25 A HN 0.756 nan 8.150 nan 0.000 0.448 26 F N 0.907 121.041 119.950 0.307 0.000 2.134 26 F HA -0.057 4.470 4.527 0.000 0.000 0.299 26 F C 2.504 178.471 175.800 0.278 0.000 1.097 26 F CA 1.162 59.368 58.000 0.344 0.000 1.264 26 F CB -0.516 38.735 39.000 0.418 0.000 1.001 26 F HN 0.256 nan 8.300 nan 0.000 0.479 27 A N 0.357 123.287 122.820 0.183 0.000 1.877 27 A HA -0.186 4.134 4.320 0.000 0.000 0.216 27 A C 2.173 179.819 177.584 0.103 0.000 1.186 27 A CA 1.764 53.847 52.037 0.076 0.000 0.620 27 A CB -0.881 18.191 19.000 0.119 0.000 0.822 27 A HN 0.432 nan 8.150 nan 0.000 0.443 28 E N 0.074 120.372 120.200 0.163 0.000 2.065 28 E HA -0.234 4.116 4.350 0.000 0.000 0.201 28 E C 2.074 178.837 176.600 0.272 0.000 1.016 28 E CA 1.423 57.958 56.400 0.225 0.000 0.818 28 E CB -0.631 29.219 29.700 0.251 0.000 0.749 28 E HN 0.674 nan 8.360 nan 0.000 0.453 29 L N -0.295 121.060 121.223 0.220 0.000 1.989 29 L HA -0.188 4.152 4.340 0.000 0.000 0.211 29 L C 2.546 179.410 176.870 -0.010 0.000 1.071 29 L CA 1.302 56.214 54.840 0.119 0.000 0.749 29 L CB -0.462 41.666 42.059 0.114 0.000 0.890 29 L HN 0.070 nan 8.230 nan 0.000 0.431 30 F N 0.639 120.405 119.950 -0.307 0.000 2.095 30 F HA -0.327 4.200 4.527 0.000 0.000 0.298 30 F C 2.752 178.467 175.800 -0.141 0.000 1.104 30 F CA 2.013 59.833 58.000 -0.300 0.000 1.232 30 F CB -0.177 38.547 39.000 -0.460 0.000 0.987 30 F HN 0.086 nan 8.300 nan 0.000 0.475 31 Q N -1.507 118.387 119.800 0.157 0.000 2.364 31 Q HA -0.265 4.075 4.340 0.000 0.000 0.209 31 Q C 1.694 177.670 176.000 -0.039 0.000 0.977 31 Q CA 1.737 57.600 55.803 0.099 0.000 0.885 31 Q CB -0.200 28.629 28.738 0.152 0.000 0.941 31 Q HN 0.709 nan 8.270 nan 0.000 0.464 32 H N -1.485 117.446 119.070 -0.232 0.000 2.393 32 H HA 0.108 4.664 4.556 0.000 0.000 0.307 32 H C 0.964 175.924 175.328 -0.615 0.000 1.038 32 H CA 1.111 56.902 56.048 -0.428 0.000 1.351 32 H CB -0.154 29.224 29.762 -0.640 0.000 1.464 32 H HN 0.221 nan 8.280 nan 0.000 0.575 33 F N 0.250 119.901 119.950 -0.498 0.000 2.335 33 F HA 0.165 4.692 4.527 -0.000 0.000 0.296 33 F C 2.634 178.150 175.800 -0.474 0.000 1.091 33 F CA 0.554 58.241 58.000 -0.521 0.000 1.399 33 F CB -0.177 38.567 39.000 -0.427 0.000 1.067 33 F HN 0.324 nan 8.300 nan 0.000 0.520 34 A N 1.047 123.589 122.820 -0.464 0.000 1.873 34 A HA -0.171 4.149 4.320 0.000 0.000 0.218 34 A C -0.286 177.080 177.584 -0.364 0.000 1.193 34 A CA 1.834 53.512 52.037 -0.600 0.000 0.629 34 A CB -1.996 16.130 19.000 -1.458 0.000 0.826 34 A HN 0.201 nan 8.150 nan 0.000 0.447 35 P HA -0.103 nan 4.420 nan 0.000 0.220 35 P C 1.183 178.390 177.300 -0.154 0.000 1.148 35 P CA 1.387 64.364 63.100 -0.206 0.000 0.803 35 P CB -0.003 31.581 31.700 -0.192 0.000 0.782 36 K N -0.796 119.487 120.400 -0.196 0.000 2.116 36 K HA -0.015 4.305 4.320 0.000 0.000 0.203 36 K C 1.865 178.465 176.600 -0.000 0.000 1.052 36 K CA 0.851 57.070 56.287 -0.113 0.000 0.952 36 K CB -0.623 31.763 32.500 -0.191 0.000 0.729 36 K HN -0.032 nan 8.250 nan 0.000 0.446 37 V N 1.961 121.856 119.914 -0.031 0.000 2.515 37 V HA -0.238 3.882 4.120 0.000 0.000 0.250 37 V C 2.277 178.428 176.094 0.095 0.000 1.058 37 V CA 1.575 63.895 62.300 0.034 0.000 1.064 37 V CB -0.300 31.500 31.823 -0.038 0.000 0.675 37 V HN 0.311 nan 8.190 nan 0.000 0.461 38 K N 0.301 120.711 120.400 0.018 0.000 1.991 38 K HA -0.079 4.241 4.320 0.000 0.000 0.207 38 K C 2.219 178.843 176.600 0.040 0.000 1.045 38 K CA 1.492 57.790 56.287 0.019 0.000 0.937 38 K CB -0.650 31.834 32.500 -0.026 0.000 0.720 38 K HN 0.415 nan 8.250 nan 0.000 0.438 39 G N 0.726 109.543 108.800 0.028 0.000 2.442 39 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 39 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 39 G C 1.348 176.280 174.900 0.052 0.000 1.141 39 G CA 0.822 45.933 45.100 0.017 0.000 0.763 39 G HN 0.397 nan 8.290 nan 0.000 0.554 40 F N 1.062 121.009 119.950 -0.005 0.000 2.075 40 F HA 0.144 4.671 4.527 0.000 0.000 0.297 40 F C 1.618 177.461 175.800 0.071 0.000 1.113 40 F CA 0.421 58.459 58.000 0.065 0.000 1.218 40 F CB -0.368 38.703 39.000 0.119 0.000 0.984 40 F HN -0.047 nan 8.300 nan 0.000 0.472 44 S N 0.353 115.782 115.700 -0.451 0.000 2.515 44 S HA 0.039 4.509 4.470 0.000 0.000 0.231 44 S C 1.133 175.669 174.600 -0.107 0.000 0.987 44 S CA 1.262 59.350 58.200 -0.186 0.000 0.936 44 S CB 0.462 63.607 63.200 -0.092 0.000 0.766 44 S HN 0.609 nan 8.310 nan 0.000 0.528 45 G N 0.811 109.528 108.800 -0.137 0.000 2.138 45 G HA2 -0.183 3.777 3.960 0.000 0.000 0.193 45 G HA3 -0.183 3.777 3.960 0.000 0.000 0.193 45 G C 0.048 174.917 174.900 -0.053 0.000 0.998 45 G CA -0.034 45.017 45.100 -0.083 0.000 0.668 45 G HN 0.427 nan 8.290 nan 0.000 0.516 46 S N -0.825 114.843 115.700 -0.052 0.000 2.646 46 S HA 0.672 5.142 4.470 0.000 0.000 0.276 46 S C 0.706 175.287 174.600 -0.030 0.000 1.222 46 S CA -0.466 57.717 58.200 -0.028 0.000 1.014 46 S CB 2.139 65.332 63.200 -0.011 0.000 0.991 46 S HN 0.601 nan 8.310 nan 0.000 0.533 47 V N 2.932 122.835 119.914 -0.019 0.000 2.649 47 V HA 0.264 4.384 4.120 0.000 0.000 0.292 47 V C 1.459 177.545 176.094 -0.013 0.000 1.055 47 V CA 0.085 62.374 62.300 -0.018 0.000 1.023 47 V CB 0.798 32.614 31.823 -0.011 0.000 0.992 47 V HN 1.110 nan 8.190 nan 0.000 0.480 48 A N 4.401 127.212 122.820 -0.015 0.000 1.893 48 A HA -0.274 4.046 4.320 0.000 0.000 0.222 48 A C 2.457 180.041 177.584 -0.001 0.000 1.309 48 A CA 3.159 55.190 52.037 -0.010 0.000 0.681 48 A CB -1.303 17.691 19.000 -0.011 0.000 0.842 48 A HN 1.281 nan 8.150 nan 0.000 0.468 49 S N -1.186 114.515 115.700 0.001 0.000 2.380 49 S HA -0.234 4.236 4.470 0.000 0.000 0.229 49 S C 2.155 176.761 174.600 0.011 0.000 1.043 49 S CA 2.474 60.679 58.200 0.007 0.000 1.038 49 S CB -1.191 62.012 63.200 0.006 0.000 0.872 49 S HN 1.181 nan 8.310 nan 0.000 0.456 50 Q N 0.900 120.705 119.800 0.008 0.000 2.230 50 Q HA 0.449 4.789 4.340 0.000 0.000 0.202 50 Q C 2.448 178.458 176.000 0.016 0.000 0.963 50 Q CA 1.536 57.346 55.803 0.012 0.000 0.866 50 Q CB -1.332 27.410 28.738 0.008 0.000 0.931 50 Q HN 0.952 nan 8.270 nan 0.000 0.452 51 A N 1.044 123.872 122.820 0.013 0.000 1.841 51 A HA -0.153 4.167 4.320 0.000 0.000 0.214 51 A C 2.103 179.700 177.584 0.022 0.000 1.195 51 A CA 1.752 53.800 52.037 0.019 0.000 0.611 51 A CB -0.523 18.482 19.000 0.009 0.000 0.835 51 A HN 0.727 nan 8.150 nan 0.000 0.443 52 E N -0.110 120.102 120.200 0.019 0.000 2.130 52 E HA -0.305 4.045 4.350 0.000 0.000 0.196 52 E C 1.873 178.500 176.600 0.045 0.000 0.998 52 E CA 1.751 58.168 56.400 0.029 0.000 0.806 52 E CB -0.136 29.583 29.700 0.031 0.000 0.738 52 E HN 0.645 nan 8.360 nan 0.000 0.459 53 E N 0.421 120.644 120.200 0.038 0.000 2.031 53 E HA -0.203 4.147 4.350 0.000 0.000 0.193 53 E C 2.029 178.656 176.600 0.045 0.000 0.994 53 E CA 1.772 58.196 56.400 0.041 0.000 0.800 53 E CB -1.010 28.708 29.700 0.029 0.000 0.752 53 E HN 0.355 nan 8.360 nan 0.000 0.447 54 C N 0.088 119.410 119.300 0.037 0.000 2.446 54 C HA 0.142 4.602 4.460 0.000 0.000 0.277 54 C C 2.785 177.796 174.990 0.035 0.000 1.275 54 C CA 1.182 60.220 59.018 0.034 0.000 1.727 54 C CB -1.475 26.285 27.740 0.034 0.000 2.010 54 C HN 0.631 nan 8.230 nan 0.000 0.486 55 A N 0.141 122.979 122.820 0.030 0.000 1.859 55 A HA -0.323 3.997 4.320 0.000 0.000 0.218 55 A C 2.015 179.632 177.584 0.056 0.000 1.209 55 A CA 2.319 54.359 52.037 0.005 0.000 0.639 55 A CB -1.096 17.885 19.000 -0.032 0.000 0.835 55 A HN 0.801 nan 8.150 nan 0.000 0.450 56 Q N -1.056 118.819 119.800 0.125 0.000 2.096 56 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 56 Q C 1.860 177.973 176.000 0.189 0.000 0.993 56 Q CA 1.897 57.846 55.803 0.243 0.000 0.862 56 Q CB -0.390 28.468 28.738 0.201 0.000 0.915 56 Q HN 0.717 nan 8.270 nan 0.000 0.416 57 D N -0.075 120.390 120.400 0.108 0.000 2.117 57 D HA -0.064 4.576 4.640 0.000 0.000 0.197 57 D C 0.597 176.937 176.300 0.067 0.000 0.987 57 D CA 0.406 54.452 54.000 0.077 0.000 0.829 57 D CB 0.151 40.977 40.800 0.043 0.000 0.961 57 D HN -0.072 nan 8.370 nan 0.000 0.460 61 T N 0.398 115.042 114.554 0.150 0.000 2.904 61 T HA -0.048 4.302 4.350 0.000 0.000 0.267 61 T C 1.825 176.594 174.700 0.115 0.000 1.059 61 T CA 1.749 63.903 62.100 0.090 0.000 1.137 61 T CB -0.218 68.635 68.868 -0.025 0.000 0.879 61 T HN 0.187 nan 8.240 nan 0.000 0.467 62 V N 0.991 120.990 119.914 0.141 0.000 2.332 62 V HA -0.175 3.945 4.120 0.000 0.000 0.248 62 V C 2.080 178.435 176.094 0.435 0.000 1.055 62 V CA 1.469 63.912 62.300 0.239 0.000 1.038 62 V CB -0.563 31.432 31.823 0.286 0.000 0.651 62 V HN 0.689 nan 8.190 nan 0.000 0.450 63 W N 0.773 122.220 121.300 0.244 0.000 2.379 63 W HA -0.189 4.471 4.660 0.000 0.000 0.307 63 W C 2.327 178.908 176.519 0.103 0.000 1.200 63 W CA 1.970 59.384 57.345 0.114 0.000 1.297 63 W CB -0.318 29.021 29.460 -0.201 0.000 1.140 63 W HN 0.336 nan 8.180 nan 0.000 0.507 64 Q N 0.152 120.126 119.800 0.290 0.000 2.079 64 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 64 Q C 1.712 177.810 176.000 0.163 0.000 0.974 64 Q CA 1.412 57.335 55.803 0.200 0.000 0.840 64 Q CB -0.286 28.577 28.738 0.208 0.000 0.898 64 Q HN 0.218 nan 8.270 nan 0.000 0.430 65 K N 0.005 120.503 120.400 0.162 0.000 2.446 65 K HA 0.270 4.590 4.320 0.000 0.000 0.203 65 K C 1.374 178.006 176.600 0.052 0.000 1.027 65 K CA 0.162 56.480 56.287 0.052 0.000 1.166 65 K CB 0.549 33.132 32.500 0.138 0.000 0.869 65 K HN 0.090 nan 8.250 nan 0.000 0.504 66 A N 2.224 125.111 122.820 0.112 0.000 1.958 66 A HA -0.245 4.075 4.320 0.000 0.000 0.221 66 A C 1.985 179.492 177.584 -0.127 0.000 1.178 66 A CA 1.777 53.825 52.037 0.019 0.000 0.642 66 A CB -0.834 18.109 19.000 -0.095 0.000 0.816 66 A HN 0.567 nan 8.150 nan 0.000 0.453 67 H N -1.053 117.964 119.070 -0.088 0.000 2.521 67 H HA 0.095 4.651 4.556 0.000 0.000 0.286 67 H C 1.611 176.875 175.328 -0.107 0.000 1.034 67 H CA 1.174 57.135 56.048 -0.145 0.000 1.278 67 H CB -0.583 29.032 29.762 -0.244 0.000 1.386 67 H HN 0.478 nan 8.280 nan 0.000 0.567 68 L N 0.016 120.934 121.223 -0.510 0.000 2.492 68 L HA 0.041 4.381 4.340 0.000 0.000 0.223 68 L C 0.573 177.340 176.870 -0.171 0.000 1.132 68 L CA -0.195 54.549 54.840 -0.161 0.000 0.850 68 L CB -0.245 41.806 42.059 -0.013 0.000 0.966 68 L HN 0.050 nan 8.230 nan 0.000 0.454 69 F N 1.939 121.493 119.950 -0.660 0.000 2.506 69 F HA 0.078 4.605 4.527 0.000 0.000 0.371 69 F C 0.320 175.870 175.800 -0.417 0.000 1.078 69 F CA -0.604 56.796 58.000 -1.000 0.000 1.195 69 F CB 0.239 38.420 39.000 -1.366 0.000 1.099 69 F HN -0.135 nan 8.300 nan 0.000 0.548 70 D N 9.139 128.870 120.400 -1.115 0.000 2.464 70 D HA 0.255 4.895 4.640 0.000 0.000 0.243 70 D C -2.009 173.701 176.300 -0.983 0.000 1.104 70 D CA -2.307 51.268 54.000 -0.708 0.000 0.883 70 D CB 1.577 42.287 40.800 -0.150 0.000 1.050 70 D HN 0.304 nan 8.370 nan 0.000 0.524 71 P HA -0.086 nan 4.420 nan 0.000 0.236 71 P C 0.749 177.907 177.300 -0.237 0.000 1.172 71 P CA 0.479 63.251 63.100 -0.546 0.000 0.759 71 P CB 0.148 31.727 31.700 -0.203 0.000 0.843 72 S N -1.712 113.861 115.700 -0.211 0.000 2.524 72 S HA 0.221 4.691 4.470 0.000 0.000 0.215 72 S C 1.713 176.288 174.600 -0.042 0.000 0.986 72 S CA -0.378 57.772 58.200 -0.084 0.000 0.911 72 S CB -0.166 63.018 63.200 -0.027 0.000 0.805 72 S HN 0.071 nan 8.310 nan 0.000 0.501 73 R N 0.301 120.755 120.500 -0.076 0.000 2.419 73 R HA 0.602 4.942 4.340 0.000 0.000 0.235 73 R C 0.127 176.426 176.300 -0.002 0.000 0.899 73 R CA 0.639 56.724 56.100 -0.024 0.000 1.048 73 R CB 1.302 31.595 30.300 -0.012 0.000 1.182 73 R HN 0.431 nan 8.270 nan 0.000 0.544 74 A N 0.353 123.162 122.820 -0.018 0.000 2.586 74 A HA 0.450 4.770 4.320 0.000 0.000 0.291 74 A C -0.717 176.972 177.584 0.175 0.000 1.062 74 A CA -0.732 51.360 52.037 0.092 0.000 0.666 74 A CB 1.047 20.149 19.000 0.171 0.000 1.281 74 A HN 0.104 nan 8.150 nan 0.000 0.421 75 S N -0.317 115.517 115.700 0.224 0.000 2.645 75 S HA 0.480 4.950 4.470 0.000 0.000 0.266 75 S C 0.993 175.814 174.600 0.368 0.000 1.258 75 S CA 0.067 58.433 58.200 0.276 0.000 0.990 75 S CB 0.986 64.299 63.200 0.188 0.000 0.967 75 S HN 1.217 nan 8.310 nan 0.000 0.556 76 V N 1.117 121.170 119.914 0.231 0.000 2.453 76 V HA -0.066 4.054 4.120 0.000 0.000 0.247 76 V C 2.862 178.831 176.094 -0.207 0.000 1.048 76 V CA 2.005 64.242 62.300 -0.105 0.000 1.049 76 V CB -1.661 29.995 31.823 -0.278 0.000 0.672 76 V HN 1.000 nan 8.190 nan 0.000 0.457 77 A N -0.496 122.220 122.820 -0.174 0.000 1.969 77 A HA -0.192 4.128 4.320 0.000 0.000 0.218 77 A C 2.381 179.925 177.584 -0.067 0.000 1.169 77 A CA 2.315 54.203 52.037 -0.248 0.000 0.635 77 A CB -0.722 18.316 19.000 0.064 0.000 0.810 77 A HN 0.478 nan 8.150 nan 0.000 0.445 78 T N -1.982 112.620 114.554 0.080 0.000 2.857 78 T HA -0.126 4.224 4.350 0.000 0.000 0.266 78 T C 1.451 176.290 174.700 0.232 0.000 1.048 78 T CA 1.292 63.492 62.100 0.168 0.000 1.139 78 T CB -0.264 68.712 68.868 0.181 0.000 0.874 78 T HN 0.741 nan 8.240 nan 0.000 0.455 79 W N 1.813 123.142 121.300 0.049 0.000 2.355 79 W HA -0.002 4.658 4.660 0.000 0.000 0.309 79 W C 1.750 178.222 176.519 -0.079 0.000 1.206 79 W CA 0.622 57.995 57.345 0.048 0.000 1.284 79 W CB -0.651 28.922 29.460 0.187 0.000 1.145 79 W HN 0.174 nan 8.180 nan 0.000 0.502 80 I N -0.073 120.388 120.570 -0.183 0.000 2.208 80 I HA -0.320 3.850 4.170 0.000 0.000 0.245 80 I C 2.469 178.398 176.117 -0.314 0.000 1.097 80 I CA 1.633 62.684 61.300 -0.415 0.000 1.363 80 I CB -0.878 36.814 38.000 -0.512 0.000 1.051 80 I HN -0.010 nan 8.210 nan 0.000 0.413 81 F N 1.762 121.523 119.950 -0.315 0.000 2.126 81 F HA -0.258 4.269 4.527 0.000 0.000 0.299 81 F C 2.477 178.157 175.800 -0.200 0.000 1.096 81 F CA 1.999 59.813 58.000 -0.309 0.000 1.255 81 F CB -0.995 37.814 39.000 -0.319 0.000 0.997 81 F HN -0.071 nan 8.300 nan 0.000 0.479 82 T N 1.428 115.697 114.554 -0.475 0.000 2.759 82 T HA -0.179 4.171 4.350 0.000 0.000 0.269 82 T C 2.111 176.537 174.700 -0.457 0.000 1.042 82 T CA 2.037 63.846 62.100 -0.484 0.000 1.140 82 T CB -0.417 68.320 68.868 -0.218 0.000 0.864 82 T HN 0.338 nan 8.240 nan 0.000 0.455 83 I N 0.677 120.960 120.570 -0.478 0.000 2.761 83 I HA -0.002 4.168 4.170 0.000 0.000 0.261 83 I C 2.695 178.648 176.117 -0.274 0.000 1.198 83 I CA 0.517 61.578 61.300 -0.399 0.000 1.482 83 I CB -0.305 37.385 38.000 -0.517 0.000 1.100 83 I HN 0.171 nan 8.210 nan 0.000 0.445 84 A N 2.031 124.688 122.820 -0.272 0.000 1.898 84 A HA -0.172 4.148 4.320 0.000 0.000 0.214 84 A C 2.310 179.837 177.584 -0.095 0.000 1.183 84 A CA 1.477 53.437 52.037 -0.128 0.000 0.622 84 A CB -0.403 18.570 19.000 -0.045 0.000 0.824 84 A HN 0.456 nan 8.150 nan 0.000 0.444 85 R N -0.089 120.268 120.500 -0.240 0.000 2.148 85 R HA 0.045 4.385 4.340 0.000 0.000 0.223 85 R C 0.621 176.849 176.300 -0.119 0.000 1.088 85 R CA 1.571 57.578 56.100 -0.156 0.000 0.985 85 R CB -0.729 29.366 30.300 -0.343 0.000 0.880 85 R HN 0.288 nan 8.270 nan 0.000 0.451 86 N N 1.538 120.143 118.700 -0.159 0.000 2.501 86 N HA -0.025 4.715 4.740 0.000 0.000 0.195 86 N C -0.218 175.252 175.510 -0.067 0.000 1.213 86 N CA 0.173 53.159 53.050 -0.105 0.000 0.864 86 N CB -0.060 38.354 38.487 -0.121 0.000 0.999 86 N HN 0.482 nan 8.380 nan 0.000 0.454 87 R N -0.138 120.331 120.500 -0.051 0.000 2.747 87 R HA 0.236 4.576 4.340 0.000 0.000 0.278 87 R C 0.358 176.651 176.300 -0.012 0.000 1.153 87 R CA -0.615 55.470 56.100 -0.025 0.000 1.206 87 R CB 0.835 31.130 30.300 -0.009 0.000 1.161 87 R HN -0.072 nan 8.270 nan 0.000 0.589 88 R N 0.991 121.489 120.500 -0.004 0.000 2.442 88 R HA 0.158 4.498 4.340 0.000 0.000 0.291 88 R C -0.669 175.634 176.300 0.006 0.000 1.069 88 R CA -0.014 56.086 56.100 0.001 0.000 1.022 88 R CB 0.325 30.627 30.300 0.003 0.000 0.976 88 R HN 0.640 nan 8.270 nan 0.000 0.443 89 I N 6.043 126.616 120.570 0.005 0.000 2.563 89 I HA 0.015 4.185 4.170 0.000 0.000 0.276 89 I C 0.961 177.081 176.117 0.005 0.000 1.074 89 I CA -0.610 60.695 61.300 0.008 0.000 1.124 89 I CB 1.471 39.477 38.000 0.010 0.000 1.225 89 I HN 0.815 nan 8.210 nan 0.000 0.482 90 D N 4.901 125.304 120.400 0.005 0.000 2.412 90 D HA -0.287 4.353 4.640 0.000 0.000 0.191 90 D C 1.731 178.033 176.300 0.003 0.000 1.019 90 D CA 2.270 56.272 54.000 0.004 0.000 0.866 90 D CB -0.527 40.276 40.800 0.004 0.000 0.966 90 D HN 0.586 nan 8.370 nan 0.000 0.459 91 G N -0.624 108.178 108.800 0.003 0.000 2.679 91 G HA2 0.112 4.072 3.960 0.000 0.000 0.212 91 G HA3 0.112 4.072 3.960 0.000 0.000 0.212 91 G C 1.839 176.740 174.900 0.001 0.000 1.137 91 G CA 0.515 45.616 45.100 0.002 0.000 0.787 91 G HN 0.420 nan 8.290 nan 0.000 0.534 92 L N -1.002 120.222 121.223 0.002 0.000 2.672 92 L HA 0.395 4.735 4.340 0.000 0.000 0.236 92 L C 1.073 177.943 176.870 -0.000 0.000 1.092 92 L CA -0.069 54.771 54.840 0.001 0.000 0.887 92 L CB 0.247 42.306 42.059 0.001 0.000 1.168 92 L HN 0.197 nan 8.230 nan 0.000 0.502 93 R N -0.352 120.148 120.500 0.001 0.000 2.712 93 R HA 0.287 4.627 4.340 0.000 0.000 0.272 93 R C -0.407 175.894 176.300 0.001 0.000 1.032 93 R CA -0.770 55.330 56.100 0.000 0.000 0.874 93 R CB 1.353 31.652 30.300 -0.001 0.000 1.256 93 R HN -0.171 nan 8.270 nan 0.000 0.468 94 K N -0.363 120.038 120.400 0.001 0.000 2.141 94 K HA 0.097 4.417 4.320 0.000 0.000 0.202 94 K C 0.276 176.878 176.600 0.003 0.000 1.045 94 K CA 0.834 57.122 56.287 0.002 0.000 0.971 94 K CB 0.081 32.582 32.500 0.003 0.000 0.795 94 K HN 0.448 nan 8.250 nan 0.000 0.459 95 D N 0.198 120.599 120.400 0.002 0.000 3.136 95 D HA 0.196 4.836 4.640 0.000 0.000 0.254 95 D C -0.058 176.241 176.300 -0.001 0.000 1.563 95 D CA 0.906 54.907 54.000 0.002 0.000 1.225 95 D CB 0.881 41.683 40.800 0.004 0.000 1.079 95 D HN 0.214 nan 8.370 nan 0.000 0.314 96 R N 0.297 120.795 120.500 -0.003 0.000 2.739 96 R HA 0.498 4.838 4.340 0.000 0.000 0.271 96 R C -0.622 175.671 176.300 -0.012 0.000 1.010 96 R CA -0.617 55.477 56.100 -0.010 0.000 0.897 96 R CB -0.279 30.013 30.300 -0.014 0.000 1.236 96 R HN 0.216 nan 8.270 nan 0.000 0.466 97 Q N 1.751 121.540 119.800 -0.019 0.000 2.263 97 Q HA 0.137 4.477 4.340 0.000 0.000 0.289 97 Q C -1.875 174.116 176.000 -0.015 0.000 1.061 97 Q CA -1.148 54.644 55.803 -0.019 0.000 0.927 97 Q CB 0.429 29.150 28.738 -0.029 0.000 1.154 97 Q HN 0.436 nan 8.270 nan 0.000 0.378 98 P HA -0.061 nan 4.420 nan 0.000 0.267 98 P C -1.420 175.878 177.300 -0.004 0.000 1.209 98 P CA 0.391 63.489 63.100 -0.004 0.000 0.763 98 P CB 0.428 32.127 31.700 -0.002 0.000 0.816 99 E N 4.104 124.304 120.200 0.000 0.000 2.277 99 E HA 0.624 4.974 4.350 0.000 0.000 0.266 99 E C -2.230 174.377 176.600 0.010 0.000 0.901 99 E CA -2.239 54.163 56.400 0.003 0.000 0.782 99 E CB 0.285 29.986 29.700 0.002 0.000 1.228 99 E HN 0.269 nan 8.360 nan 0.000 0.424 100 P HA 0.001 nan 4.420 nan 0.000 0.272 100 P C -0.421 176.885 177.300 0.010 0.000 1.240 100 P CA -0.303 62.801 63.100 0.007 0.000 0.791 100 P CB 0.584 32.287 31.700 0.004 0.000 0.978 101 E N 0.698 120.895 120.200 -0.004 0.000 2.653 101 E HA -0.092 4.258 4.350 0.000 0.000 0.264 101 E C -0.431 176.157 176.600 -0.019 0.000 0.949 101 E CA 0.142 56.533 56.400 -0.015 0.000 0.953 101 E CB 0.074 29.749 29.700 -0.041 0.000 0.925 101 E HN 0.238 nan 8.360 nan 0.000 0.475 102 D N 4.797 125.196 120.400 -0.001 0.000 2.339 102 D HA 0.129 4.769 4.640 0.000 0.000 0.256 102 D C -0.405 175.785 176.300 -0.183 0.000 1.214 102 D CA 0.231 54.244 54.000 0.021 0.000 0.877 102 D CB 0.428 41.348 40.800 0.201 0.000 1.111 102 D HN 0.328 nan 8.370 nan 0.000 0.478 103 L N 4.407 125.531 121.223 -0.165 0.000 2.276 103 L HA 0.428 4.768 4.340 0.000 0.000 0.286 103 L C -0.559 176.174 176.870 -0.228 0.000 1.024 103 L CA -0.928 53.717 54.840 -0.325 0.000 0.826 103 L CB 0.126 42.043 42.059 -0.236 0.000 1.211 103 L HN 0.233 nan 8.230 nan 0.000 0.422 104 F N 0.024 119.897 119.950 -0.129 0.000 2.613 104 F HA 0.627 5.154 4.527 -0.000 0.000 0.314 104 F C -1.293 174.414 175.800 -0.155 0.000 1.075 104 F CA -2.030 55.918 58.000 -0.087 0.000 0.945 104 F CB 0.653 39.682 39.000 0.048 0.000 1.310 104 F HN 0.150 nan 8.300 nan 0.000 0.467 105 W N 1.803 123.250 121.300 0.245 0.000 2.316 105 W HA 0.634 5.294 4.660 0.000 0.000 0.311 105 W C 0.685 177.313 176.519 0.183 0.000 1.217 105 W CA -0.135 57.256 57.345 0.077 0.000 1.199 105 W CB 1.146 30.546 29.460 -0.100 0.000 1.202 105 W HN 0.904 nan 8.180 nan 0.000 0.528 106 G N 3.429 112.449 108.800 0.368 0.000 2.651 106 G HA2 0.177 4.137 3.960 0.000 0.000 0.260 106 G HA3 0.177 4.137 3.960 0.000 0.000 0.260 106 G C -1.336 173.646 174.900 0.136 0.000 1.216 106 G CA -0.959 44.292 45.100 0.252 0.000 0.913 106 G HN 0.360 nan 8.290 nan 0.000 0.535 107 P HA -0.095 nan 4.420 nan 0.000 0.225 107 P C 0.926 178.254 177.300 0.047 0.000 1.148 107 P CA 1.340 64.452 63.100 0.020 0.000 0.779 107 P CB 0.128 31.817 31.700 -0.018 0.000 0.780 108 D N -0.102 120.357 120.400 0.099 0.000 2.178 108 D HA -0.061 4.579 4.640 0.000 0.000 0.202 108 D C 1.151 177.526 176.300 0.125 0.000 0.974 108 D CA 1.317 55.389 54.000 0.121 0.000 0.841 108 D CB -0.403 40.502 40.800 0.176 0.000 0.953 108 D HN 0.242 nan 8.370 nan 0.000 0.478 109 S N -1.296 114.472 115.700 0.113 0.000 2.911 109 S HA 0.681 5.151 4.470 0.000 0.000 0.319 109 S C -0.621 173.919 174.600 -0.099 0.000 1.154 109 S CA -0.801 57.422 58.200 0.038 0.000 0.857 109 S CB 2.278 65.537 63.200 0.098 0.000 1.279 109 S HN 0.010 nan 8.310 nan 0.000 0.593 110 E N 0.786 120.778 120.200 -0.347 0.000 2.388 110 E HA 0.384 4.734 4.350 0.000 0.000 0.280 110 E C -2.981 172.887 176.600 -1.220 0.000 1.019 110 E CA -1.282 54.657 56.400 -0.767 0.000 0.806 110 E CB 2.249 31.690 29.700 -0.430 0.000 1.246 110 E HN 0.533 nan 8.360 nan 0.000 0.443 111 P HA 0.028 nan 4.420 nan 0.000 0.269 111 P C -0.331 176.665 177.300 -0.506 0.000 1.217 111 P CA -0.098 62.298 63.100 -1.172 0.000 0.783 111 P CB 0.579 31.810 31.700 -0.782 0.000 0.898 112 D N 0.992 121.233 120.400 -0.265 0.000 2.458 112 D HA 0.114 4.754 4.640 0.000 0.000 0.243 112 D C 1.775 178.015 176.300 -0.100 0.000 1.146 112 D CA 0.556 54.475 54.000 -0.134 0.000 0.877 112 D CB 0.630 41.402 40.800 -0.046 0.000 1.176 112 D HN 0.431 nan 8.370 nan 0.000 0.461 113 Q N 2.798 122.550 119.800 -0.079 0.000 2.173 113 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 113 Q C 2.063 178.077 176.000 0.023 0.000 0.989 113 Q CA 2.513 58.292 55.803 -0.039 0.000 0.872 113 Q CB -0.810 27.904 28.738 -0.040 0.000 0.909 113 Q HN 0.659 nan 8.270 nan 0.000 0.420 114 A N 1.212 124.047 122.820 0.025 0.000 1.855 114 A HA -0.185 4.135 4.320 0.000 0.000 0.215 114 A C 2.067 179.713 177.584 0.102 0.000 1.191 114 A CA 1.634 53.724 52.037 0.088 0.000 0.613 114 A CB -0.401 18.632 19.000 0.056 0.000 0.829 114 A HN 0.617 nan 8.150 nan 0.000 0.442 115 D N -0.209 120.215 120.400 0.040 0.000 2.149 115 D HA -0.120 4.520 4.640 0.000 0.000 0.198 115 D C 2.084 178.389 176.300 0.008 0.000 0.990 115 D CA 1.525 55.540 54.000 0.025 0.000 0.839 115 D CB -0.272 40.538 40.800 0.016 0.000 0.948 115 D HN 0.227 nan 8.370 nan 0.000 0.460 116 V N 0.612 120.524 119.914 -0.003 0.000 2.307 116 V HA -0.254 3.866 4.120 0.000 0.000 0.245 116 V C 2.240 178.349 176.094 0.025 0.000 1.045 116 V CA 1.350 63.642 62.300 -0.013 0.000 1.024 116 V CB -0.724 31.078 31.823 -0.034 0.000 0.651 116 V HN 0.174 nan 8.190 nan 0.000 0.449 117 Y N 1.493 121.779 120.300 -0.024 0.000 2.165 117 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 117 Y C 1.663 177.562 175.900 -0.000 0.000 1.155 117 Y CA 1.163 59.257 58.100 -0.010 0.000 1.164 117 Y CB -0.127 38.324 38.460 -0.015 0.000 0.978 117 Y HN 0.286 nan 8.280 nan 0.000 0.513 121 Q N 1.250 120.913 119.800 -0.229 0.000 1.990 121 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 121 Q C 1.513 177.444 176.000 -0.114 0.000 0.980 121 Q CA 1.159 56.826 55.803 -0.227 0.000 0.832 121 Q CB 0.159 28.670 28.738 -0.379 0.000 0.897 121 Q HN 0.254 nan 8.270 nan 0.000 0.427 122 E N 0.978 121.119 120.200 -0.097 0.000 2.130 122 E HA -0.170 4.180 4.350 0.000 0.000 0.196 122 E C 1.704 178.287 176.600 -0.029 0.000 0.998 122 E CA 0.916 57.286 56.400 -0.050 0.000 0.806 122 E CB -0.397 29.281 29.700 -0.037 0.000 0.738 122 E HN 0.319 nan 8.360 nan 0.000 0.459 123 N N 0.204 118.890 118.700 -0.024 0.000 2.084 123 N HA -0.121 4.619 4.740 0.000 0.000 0.190 123 N C 1.631 177.141 175.510 0.000 0.000 1.030 123 N CA 1.704 54.754 53.050 -0.000 0.000 0.849 123 N CB -0.168 38.333 38.487 0.022 0.000 1.012 123 N HN 0.153 nan 8.380 nan 0.000 0.423 124 A N 0.630 123.446 122.820 -0.006 0.000 1.978 124 A HA -0.186 4.134 4.320 0.000 0.000 0.220 124 A C 2.123 179.705 177.584 -0.004 0.000 1.170 124 A CA 1.497 53.535 52.037 0.002 0.000 0.636 124 A CB -0.628 18.368 19.000 -0.006 0.000 0.810 124 A HN 0.387 nan 8.150 nan 0.000 0.448 125 R N -0.737 119.754 120.500 -0.014 0.000 2.075 125 R HA -0.102 4.238 4.340 0.000 0.000 0.232 125 R C 2.021 178.318 176.300 -0.006 0.000 1.126 125 R CA 1.636 57.730 56.100 -0.010 0.000 0.963 125 R CB -0.404 29.887 30.300 -0.015 0.000 0.858 125 R HN 0.423 nan 8.270 nan 0.000 0.435 126 L N 0.793 122.012 121.223 -0.007 0.000 2.046 126 L HA 0.057 4.397 4.340 0.000 0.000 0.208 126 L C 2.089 178.951 176.870 -0.013 0.000 1.077 126 L CA 2.336 57.170 54.840 -0.009 0.000 0.747 126 L CB -1.144 40.908 42.059 -0.012 0.000 0.896 126 L HN 0.280 nan 8.230 nan 0.000 0.432 127 G N -0.722 108.073 108.800 -0.009 0.000 2.480 127 G HA2 -0.364 3.596 3.960 0.000 0.000 0.216 127 G HA3 -0.364 3.596 3.960 0.000 0.000 0.216 127 G C 1.768 176.667 174.900 -0.002 0.000 1.200 127 G CA 0.956 46.052 45.100 -0.007 0.000 0.782 127 G HN 0.359 nan 8.290 nan 0.000 0.554 128 R N 0.607 121.109 120.500 0.003 0.000 2.094 128 R HA -0.067 4.273 4.340 0.000 0.000 0.239 128 R C 3.012 179.314 176.300 0.003 0.000 1.137 128 R CA 1.904 58.007 56.100 0.005 0.000 0.943 128 R CB -0.727 29.576 30.300 0.005 0.000 0.850 128 R HN 0.334 nan 8.270 nan 0.000 0.433 129 A N 0.734 123.554 122.820 0.000 0.000 1.873 129 A HA -0.196 4.124 4.320 0.000 0.000 0.218 129 A C 2.081 179.665 177.584 0.000 0.000 1.193 129 A CA 1.695 53.733 52.037 0.001 0.000 0.629 129 A CB -0.684 18.316 19.000 0.001 0.000 0.826 129 A HN 0.259 nan 8.150 nan 0.000 0.447 130 I N 0.015 120.581 120.570 -0.007 0.000 2.151 130 I HA -0.322 3.848 4.170 0.000 0.000 0.243 130 I C 2.960 179.076 176.117 -0.002 0.000 1.080 130 I CA 1.688 62.981 61.300 -0.011 0.000 1.339 130 I CB -1.627 36.353 38.000 -0.033 0.000 1.039 130 I HN 0.398 nan 8.210 nan 0.000 0.409 131 A N 0.832 123.653 122.820 0.001 0.000 1.940 131 A HA -0.191 4.129 4.320 0.000 0.000 0.219 131 A C 2.238 179.828 177.584 0.011 0.000 1.176 131 A CA 1.402 53.444 52.037 0.008 0.000 0.631 131 A CB -0.556 18.450 19.000 0.010 0.000 0.814 131 A HN 0.454 nan 8.150 nan 0.000 0.446 132 R N -0.513 119.992 120.500 0.009 0.000 2.356 132 R HA 0.317 4.657 4.340 0.000 0.000 0.234 132 R C -0.441 175.866 176.300 0.011 0.000 0.929 132 R CA -0.311 55.795 56.100 0.010 0.000 1.084 132 R CB -0.217 30.089 30.300 0.009 0.000 1.105 132 R HN 0.387 nan 8.270 nan 0.000 0.515 133 L N 3.693 124.923 121.223 0.012 0.000 2.453 133 L HA 0.164 4.504 4.340 0.000 0.000 0.272 133 L C -1.615 175.265 176.870 0.016 0.000 1.182 133 L CA -1.793 53.055 54.840 0.014 0.000 0.858 133 L CB 0.134 42.203 42.059 0.016 0.000 1.120 133 L HN -0.108 nan 8.230 nan 0.000 0.474 134 P HA -0.032 nan 4.420 nan 0.000 0.267 134 P C 0.140 177.451 177.300 0.018 0.000 1.200 134 P CA -0.144 62.965 63.100 0.015 0.000 0.772 134 P CB 0.703 32.411 31.700 0.013 0.000 0.855 135 E N 1.398 121.609 120.200 0.019 0.000 2.483 135 E HA -0.213 4.137 4.350 0.000 0.000 0.205 135 E C 1.679 178.295 176.600 0.026 0.000 1.075 135 E CA 1.428 57.842 56.400 0.023 0.000 0.889 135 E CB -0.219 29.494 29.700 0.020 0.000 0.816 135 E HN 0.550 nan 8.360 nan 0.000 0.567 136 A N -0.166 122.667 122.820 0.023 0.000 1.924 136 A HA -0.050 4.270 4.320 0.000 0.000 0.211 136 A C 1.902 179.502 177.584 0.027 0.000 1.198 136 A CA 0.393 52.444 52.037 0.023 0.000 0.657 136 A CB 0.038 19.049 19.000 0.018 0.000 0.852 136 A HN 0.139 nan 8.150 nan 0.000 0.454 137 Q N -0.674 119.141 119.800 0.025 0.000 2.230 137 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 137 Q C 2.157 178.177 176.000 0.033 0.000 0.963 137 Q CA 0.958 56.777 55.803 0.026 0.000 0.866 137 Q CB -0.084 28.666 28.738 0.021 0.000 0.931 137 Q HN 0.611 nan 8.270 nan 0.000 0.452 138 R N 0.303 120.823 120.500 0.034 0.000 2.189 138 R HA -0.072 4.268 4.340 0.000 0.000 0.223 138 R C 1.876 178.213 176.300 0.061 0.000 1.092 138 R CA 0.987 57.112 56.100 0.042 0.000 0.989 138 R CB 0.032 30.356 30.300 0.039 0.000 0.876 138 R HN 0.189 nan 8.270 nan 0.000 0.457 139 A N 0.558 123.414 122.820 0.060 0.000 1.935 139 A HA 0.063 4.383 4.320 0.000 0.000 0.214 139 A C 2.585 180.212 177.584 0.072 0.000 1.178 139 A CA 1.051 53.134 52.037 0.076 0.000 0.640 139 A CB -0.790 18.246 19.000 0.060 0.000 0.825 139 A HN 0.290 nan 8.150 nan 0.000 0.447 140 L N 0.082 121.336 121.223 0.051 0.000 2.013 140 L HA -0.114 4.226 4.340 0.000 0.000 0.212 140 L C 2.576 179.474 176.870 0.047 0.000 1.073 140 L CA 2.629 57.493 54.840 0.040 0.000 0.753 140 L CB -1.783 40.294 42.059 0.030 0.000 0.890 140 L HN 0.538 nan 8.230 nan 0.000 0.432 141 I N -0.844 119.762 120.570 0.060 0.000 2.127 141 I HA -0.331 3.839 4.170 0.000 0.000 0.241 141 I C 2.749 178.923 176.117 0.095 0.000 1.075 141 I CA 2.061 63.418 61.300 0.094 0.000 1.334 141 I CB -0.578 37.465 38.000 0.072 0.000 1.040 141 I HN 0.563 nan 8.210 nan 0.000 0.405 142 E N 0.447 120.684 120.200 0.062 0.000 2.051 142 E HA -0.239 4.111 4.350 0.000 0.000 0.192 142 E C 2.344 178.974 176.600 0.049 0.000 0.991 142 E CA 0.903 57.306 56.400 0.004 0.000 0.799 142 E CB -0.205 29.703 29.700 0.345 0.000 0.748 142 E HN 0.344 nan 8.360 nan 0.000 0.449 143 R N 0.347 120.925 120.500 0.130 0.000 2.139 143 R HA -0.175 4.165 4.340 0.000 0.000 0.243 143 R C 2.259 178.574 176.300 0.026 0.000 1.145 143 R CA 1.175 57.345 56.100 0.117 0.000 0.976 143 R CB -0.197 30.147 30.300 0.073 0.000 0.866 143 R HN 0.137 nan 8.270 nan 0.000 0.449 144 A N -0.057 122.732 122.820 -0.050 0.000 1.873 144 A HA -0.118 4.202 4.320 0.000 0.000 0.215 144 A C 1.647 179.044 177.584 -0.312 0.000 1.186 144 A CA 1.065 52.993 52.037 -0.182 0.000 0.616 144 A CB -0.479 18.375 19.000 -0.243 0.000 0.823 144 A HN 0.296 nan 8.150 nan 0.000 0.442 145 F N -1.865 117.926 119.950 -0.266 0.000 2.811 145 F HA 0.187 4.714 4.527 0.000 0.000 0.301 145 F C 1.130 176.692 175.800 -0.396 0.000 1.151 145 F CA 0.289 58.095 58.000 -0.323 0.000 1.412 145 F CB 0.144 38.863 39.000 -0.468 0.000 1.113 145 F HN 0.179 nan 8.300 nan 0.000 0.579 146 F N -1.862 118.140 119.950 0.086 0.000 2.577 146 F HA 0.416 4.943 4.527 0.000 0.000 0.276 146 F C 1.845 177.633 175.800 -0.021 0.000 1.032 146 F CA 0.355 58.347 58.000 -0.012 0.000 1.297 146 F CB -0.515 38.454 39.000 -0.052 0.000 1.061 146 F HN -0.150 nan 8.300 nan 0.000 0.680 147 G N -0.933 107.961 108.800 0.156 0.000 2.736 147 G HA2 0.358 4.318 3.960 0.000 0.000 0.152 147 G HA3 0.358 4.318 3.960 0.000 0.000 0.152 147 G C 0.058 174.976 174.900 0.030 0.000 1.537 147 G CA 0.570 45.717 45.100 0.078 0.000 0.861 147 G HN 0.342 nan 8.290 nan 0.000 0.736 160 L N 2.322 123.556 121.223 0.018 0.000 2.301 160 L HA 0.628 4.968 4.340 0.000 0.000 0.264 160 L C -1.285 175.594 176.870 0.014 0.000 1.016 160 L CA -2.382 52.467 54.840 0.016 0.000 0.821 160 L CB 2.975 45.045 42.059 0.019 0.000 1.346 160 L HN 0.269 nan 8.230 nan 0.000 0.429 161 P HA 0.038 nan 4.420 nan 0.000 0.269 161 P C 1.105 178.411 177.300 0.010 0.000 1.461 161 P CA 0.225 63.330 63.100 0.009 0.000 0.809 161 P CB 0.050 31.753 31.700 0.004 0.000 1.503 162 L N -0.893 120.340 121.223 0.016 0.000 2.189 162 L HA -0.153 4.187 4.340 0.000 0.000 0.214 162 L C 2.633 179.514 176.870 0.019 0.000 1.097 162 L CA 1.555 56.408 54.840 0.021 0.000 0.764 162 L CB -1.611 40.467 42.059 0.031 0.000 0.900 162 L HN 0.123 nan 8.230 nan 0.000 0.436 163 G N 0.485 109.294 108.800 0.015 0.000 2.491 163 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 163 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 163 G C 1.567 176.473 174.900 0.011 0.000 1.180 163 G CA 1.566 46.674 45.100 0.013 0.000 0.774 163 G HN 0.387 nan 8.290 nan 0.000 0.562 164 T N 1.330 115.889 114.554 0.008 0.000 2.708 164 T HA -0.055 4.295 4.350 0.000 0.000 0.266 164 T C 2.389 177.091 174.700 0.005 0.000 1.037 164 T CA 1.166 63.268 62.100 0.004 0.000 1.146 164 T CB -0.188 68.680 68.868 -0.000 0.000 0.865 164 T HN 0.258 nan 8.240 nan 0.000 0.435 165 I N 1.103 121.677 120.570 0.007 0.000 2.226 165 I HA -0.175 3.995 4.170 0.000 0.000 0.245 165 I C 2.748 178.874 176.117 0.016 0.000 1.100 165 I CA 1.317 62.623 61.300 0.010 0.000 1.374 165 I CB -0.400 37.609 38.000 0.015 0.000 1.057 165 I HN 0.239 nan 8.210 nan 0.000 0.413 166 K N 0.711 121.123 120.400 0.019 0.000 2.032 166 K HA -0.248 4.072 4.320 0.000 0.000 0.209 166 K C 2.356 178.966 176.600 0.017 0.000 1.048 166 K CA 2.034 58.334 56.287 0.022 0.000 0.927 166 K CB -0.142 32.371 32.500 0.022 0.000 0.712 166 K HN 0.108 nan 8.250 nan 0.000 0.441 167 S N 0.261 115.969 115.700 0.013 0.000 2.359 167 S HA -0.121 4.349 4.470 0.000 0.000 0.224 167 S C 2.079 176.686 174.600 0.012 0.000 1.035 167 S CA 0.908 59.115 58.200 0.012 0.000 1.018 167 S CB -0.199 63.007 63.200 0.010 0.000 0.876 167 S HN 0.310 nan 8.310 nan 0.000 0.448 168 R N 0.549 121.055 120.500 0.010 0.000 2.073 168 R HA -0.008 4.332 4.340 0.000 0.000 0.234 168 R C 2.315 178.625 176.300 0.016 0.000 1.134 168 R CA 1.649 57.756 56.100 0.011 0.000 0.952 168 R CB -0.955 29.346 30.300 0.002 0.000 0.850 168 R HN 0.529 nan 8.270 nan 0.000 0.433 169 I N 0.065 120.645 120.570 0.017 0.000 2.163 169 I HA -0.327 3.843 4.170 0.000 0.000 0.243 169 I C 2.794 178.922 176.117 0.018 0.000 1.085 169 I CA 1.296 62.608 61.300 0.020 0.000 1.347 169 I CB -0.380 37.635 38.000 0.024 0.000 1.044 169 I HN 0.191 nan 8.210 nan 0.000 0.408 170 R N 0.891 121.400 120.500 0.015 0.000 2.083 170 R HA -0.209 4.131 4.340 0.000 0.000 0.237 170 R C 2.422 178.730 176.300 0.013 0.000 1.137 170 R CA 1.515 57.621 56.100 0.011 0.000 0.951 170 R CB -0.217 30.089 30.300 0.010 0.000 0.851 170 R HN 0.278 nan 8.270 nan 0.000 0.434 171 L N 0.479 121.713 121.223 0.018 0.000 1.994 171 L HA -0.095 4.245 4.340 0.000 0.000 0.208 171 L C 2.327 179.219 176.870 0.037 0.000 1.071 171 L CA 2.242 57.097 54.840 0.024 0.000 0.745 171 L CB -1.315 40.759 42.059 0.024 0.000 0.892 171 L HN 0.365 nan 8.230 nan 0.000 0.431 172 A N -0.543 122.303 122.820 0.043 0.000 1.972 172 A HA -0.200 4.120 4.320 0.000 0.000 0.219 172 A C 2.322 179.948 177.584 0.070 0.000 1.169 172 A CA 1.409 53.490 52.037 0.075 0.000 0.635 172 A CB -0.593 18.448 19.000 0.069 0.000 0.810 172 A HN 0.481 nan 8.150 nan 0.000 0.446 173 L N -0.897 120.341 121.223 0.025 0.000 2.093 173 L HA -0.196 4.144 4.340 0.000 0.000 0.208 173 L C 2.309 179.160 176.870 -0.032 0.000 1.085 173 L CA 1.788 56.618 54.840 -0.016 0.000 0.755 173 L CB -0.338 41.710 42.059 -0.019 0.000 0.904 173 L HN 0.434 nan 8.230 nan 0.000 0.435 174 D N -0.790 119.606 120.400 -0.007 0.000 2.097 174 D HA -0.180 4.460 4.640 0.000 0.000 0.195 174 D C 2.293 178.590 176.300 -0.004 0.000 0.989 174 D CA 0.948 54.942 54.000 -0.010 0.000 0.827 174 D CB 0.217 41.020 40.800 0.004 0.000 0.966 174 D HN -0.005 nan 8.370 nan 0.000 0.456 175 R N 0.394 120.917 120.500 0.038 0.000 2.097 175 R HA -0.143 4.197 4.340 0.000 0.000 0.236 175 R C 2.545 178.854 176.300 0.015 0.000 1.135 175 R CA 0.645 56.798 56.100 0.089 0.000 0.934 175 R CB -1.560 28.855 30.300 0.191 0.000 0.846 175 R HN 0.342 nan 8.270 nan 0.000 0.431 176 L N 1.150 122.307 121.223 -0.111 0.000 2.137 176 L HA -0.234 4.106 4.340 0.000 0.000 0.213 176 L C 2.536 179.190 176.870 -0.360 0.000 1.085 176 L CA 1.491 55.999 54.840 -0.554 0.000 0.760 176 L CB -0.059 41.648 42.059 -0.586 0.000 0.893 176 L HN 0.129 nan 8.230 nan 0.000 0.434 177 R N -0.407 119.982 120.500 -0.185 0.000 2.092 177 R HA -0.138 4.202 4.340 0.000 0.000 0.231 177 R C 2.085 178.335 176.300 -0.083 0.000 1.119 177 R CA 1.382 57.402 56.100 -0.132 0.000 0.970 177 R CB -0.549 29.697 30.300 -0.090 0.000 0.864 177 R HN 0.600 nan 8.270 nan 0.000 0.440 178 Q N -0.503 119.273 119.800 -0.040 0.000 2.167 178 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 178 Q C 1.148 177.141 176.000 -0.011 0.000 0.970 178 Q CA 0.677 56.471 55.803 -0.015 0.000 0.855 178 Q CB -0.116 28.633 28.738 0.017 0.000 0.911 178 Q HN 0.385 nan 8.270 nan 0.000 0.438 179 H N 0.000 119.022 119.070 -0.081 0.000 2.539 179 H HA 0.000 4.556 4.556 0.000 0.000 0.296 179 H CA 0.000 56.018 56.048 -0.051 0.000 1.023 179 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496