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 1lh2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 A N -1.007 121.798 122.820 -0.025 0.000 1.392 2 A HA 0.029 4.350 4.320 0.003 0.000 0.209 2 A C 0.718 178.277 177.584 -0.042 0.000 0.559 2 A CA 1.032 53.051 52.037 -0.031 0.000 1.129 2 A CB -1.397 17.586 19.000 -0.028 0.000 1.456 2 A HN 1.804 nan 8.150 nan 0.000 0.719 3 L N -0.689 120.508 121.223 -0.043 0.000 1.696 3 L HA -0.015 4.327 4.340 0.003 0.000 0.697 3 L C 0.206 177.049 176.870 -0.046 0.000 1.292 3 L CA 0.260 55.067 54.840 -0.054 0.000 1.412 3 L CB -1.816 40.197 42.059 -0.076 0.000 2.261 3 L HN 1.490 nan 8.230 nan 0.000 0.978 4 T N -4.103 110.428 114.554 -0.038 0.000 2.816 4 T HA 0.324 4.676 4.350 0.003 0.000 0.282 4 T C 1.034 175.716 174.700 -0.029 0.000 0.993 4 T CA 0.126 62.209 62.100 -0.030 0.000 0.994 4 T CB 1.944 70.798 68.868 -0.023 0.000 1.025 4 T HN 0.479 nan 8.240 nan 0.000 0.529 5 E N 0.195 120.381 120.200 -0.023 0.000 2.160 5 E HA -0.170 4.182 4.350 0.003 0.000 0.195 5 E C 2.183 178.775 176.600 -0.014 0.000 0.991 5 E CA 1.489 57.878 56.400 -0.018 0.000 0.810 5 E CB -0.218 29.475 29.700 -0.013 0.000 0.742 5 E HN 0.805 nan 8.360 nan 0.000 0.466 6 S N -0.387 115.305 115.700 -0.013 0.000 2.414 6 S HA -0.133 4.339 4.470 0.003 0.000 0.227 6 S C 1.888 176.480 174.600 -0.013 0.000 1.022 6 S CA 0.641 58.836 58.200 -0.009 0.000 0.958 6 S CB -0.109 63.086 63.200 -0.009 0.000 0.797 6 S HN 0.277 nan 8.310 nan 0.000 0.493 7 Q N 1.140 120.926 119.800 -0.023 0.000 2.079 7 Q HA 0.102 4.444 4.340 0.003 0.000 0.200 7 Q C 2.535 178.513 176.000 -0.037 0.000 0.974 7 Q CA 1.422 57.206 55.803 -0.033 0.000 0.840 7 Q CB -0.482 28.229 28.738 -0.044 0.000 0.898 7 Q HN 0.780 nan 8.270 nan 0.000 0.430 8 A N 0.776 123.572 122.820 -0.040 0.000 2.014 8 A HA 0.005 4.327 4.320 0.003 0.000 0.218 8 A C 2.199 179.782 177.584 -0.003 0.000 1.163 8 A CA 1.257 53.265 52.037 -0.048 0.000 0.652 8 A CB -0.474 18.492 19.000 -0.056 0.000 0.808 8 A HN 0.371 nan 8.150 nan 0.000 0.449 9 A N -0.265 122.561 122.820 0.011 0.000 1.968 9 A HA 0.074 4.395 4.320 0.003 0.000 0.217 9 A C 2.072 179.690 177.584 0.058 0.000 1.169 9 A CA 1.177 53.238 52.037 0.039 0.000 0.638 9 A CB -0.434 18.583 19.000 0.029 0.000 0.812 9 A HN 0.464 nan 8.150 nan 0.000 0.446 10 L N -0.697 120.550 121.223 0.040 0.000 2.109 10 L HA -0.111 4.231 4.340 0.003 0.000 0.207 10 L C 2.440 179.379 176.870 0.115 0.000 1.086 10 L CA 0.813 55.693 54.840 0.066 0.000 0.760 10 L CB -0.473 41.608 42.059 0.035 0.000 0.910 10 L HN 0.229 nan 8.230 nan 0.000 0.437 11 V N 0.104 120.038 119.914 0.034 0.000 2.427 11 V HA -0.281 3.840 4.120 0.003 0.000 0.248 11 V C 2.533 178.746 176.094 0.198 0.000 1.051 11 V CA 1.722 63.999 62.300 -0.038 0.000 1.048 11 V CB -0.488 31.105 31.823 -0.382 0.000 0.666 11 V HN 0.426 nan 8.190 nan 0.000 0.456 12 K N -0.098 120.430 120.400 0.214 0.000 2.025 12 K HA -0.175 4.146 4.320 0.003 0.000 0.207 12 K C 2.530 179.276 176.600 0.244 0.000 1.049 12 K CA 1.614 58.087 56.287 0.309 0.000 0.933 12 K CB -0.300 32.375 32.500 0.291 0.000 0.714 12 K HN 0.372 nan 8.250 nan 0.000 0.438 13 S N 0.445 116.263 115.700 0.197 0.000 2.359 13 S HA -0.166 4.306 4.470 0.003 0.000 0.224 13 S C 1.976 176.703 174.600 0.211 0.000 1.035 13 S CA 2.154 60.455 58.200 0.168 0.000 1.018 13 S CB -0.439 62.840 63.200 0.131 0.000 0.876 13 S HN 0.594 nan 8.310 nan 0.000 0.448 14 S N -0.775 115.109 115.700 0.308 0.000 2.402 14 S HA -0.132 4.339 4.470 0.003 0.000 0.229 14 S C 1.574 176.467 174.600 0.489 0.000 1.021 14 S CA 1.091 59.529 58.200 0.397 0.000 0.974 14 S CB -0.934 62.612 63.200 0.577 0.000 0.800 14 S HN 0.796 nan 8.310 nan 0.000 0.484 15 W N 2.549 124.062 121.300 0.355 0.000 2.418 15 W HA 0.110 4.771 4.660 0.002 0.000 0.292 15 W C 1.991 178.557 176.519 0.080 0.000 1.213 15 W CA 1.175 58.662 57.345 0.236 0.000 1.283 15 W CB -0.223 29.198 29.460 -0.065 0.000 1.119 15 W HN 0.362 nan 8.180 nan 0.000 0.542 16 E N -0.047 120.147 120.200 -0.010 0.000 2.106 16 E HA -0.230 4.121 4.350 0.003 0.000 0.192 16 E C 1.910 178.371 176.600 -0.232 0.000 0.984 16 E CA 1.625 57.853 56.400 -0.286 0.000 0.806 16 E CB -0.292 29.372 29.700 -0.059 0.000 0.750 16 E HN 0.433 nan 8.360 nan 0.000 0.458 17 E N 0.314 120.485 120.200 -0.048 0.000 2.085 17 E HA -0.217 4.135 4.350 0.003 0.000 0.194 17 E C 1.892 178.469 176.600 -0.039 0.000 0.994 17 E CA 0.991 57.376 56.400 -0.025 0.000 0.801 17 E CB -0.243 29.482 29.700 0.041 0.000 0.743 17 E HN 0.224 nan 8.360 nan 0.000 0.453 18 F N 2.242 122.054 119.950 -0.230 0.000 2.095 18 F HA -0.223 4.306 4.527 0.002 0.000 0.298 18 F C 1.949 177.617 175.800 -0.220 0.000 1.104 18 F CA 1.746 59.575 58.000 -0.285 0.000 1.232 18 F CB -0.151 38.650 39.000 -0.332 0.000 0.987 18 F HN -0.100 nan 8.300 nan 0.000 0.475 19 N N 0.209 118.666 118.700 -0.406 0.000 2.494 19 N HA 0.004 4.746 4.740 0.003 0.000 0.182 19 N C 1.498 176.760 175.510 -0.414 0.000 1.076 19 N CA 0.778 53.522 53.050 -0.509 0.000 0.908 19 N CB -0.212 37.795 38.487 -0.800 0.000 0.967 19 N HN 0.350 nan 8.380 nan 0.000 0.449 20 A N -0.534 122.087 122.820 -0.331 0.000 2.209 20 A HA 0.021 4.342 4.320 0.003 0.000 0.212 20 A C 0.799 178.212 177.584 -0.286 0.000 1.158 20 A CA 0.673 52.563 52.037 -0.246 0.000 0.742 20 A CB -0.293 18.615 19.000 -0.152 0.000 0.790 20 A HN 0.464 nan 8.150 nan 0.000 0.472 21 N N -0.148 118.301 118.700 -0.418 0.000 2.700 21 N HA 0.201 4.943 4.740 0.003 0.000 0.242 21 N C 0.386 175.487 175.510 -0.682 0.000 1.541 21 N CA -0.369 52.346 53.050 -0.559 0.000 0.764 21 N CB 0.306 38.333 38.487 -0.768 0.000 1.319 21 N HN 0.004 nan 8.380 nan 0.000 0.518 22 I N 1.125 121.387 120.570 -0.513 0.000 2.151 22 I HA -0.135 4.037 4.170 0.003 0.000 0.243 22 I C -0.794 175.149 176.117 -0.290 0.000 1.080 22 I CA 1.548 62.581 61.300 -0.444 0.000 1.339 22 I CB -1.813 36.045 38.000 -0.237 0.000 1.039 22 I HN 0.403 nan 8.210 nan 0.000 0.409 23 P HA -0.100 nan 4.420 nan 0.000 0.222 23 P C 1.729 178.962 177.300 -0.111 0.000 1.153 23 P CA 1.286 64.311 63.100 -0.125 0.000 0.798 23 P CB 0.007 31.633 31.700 -0.124 0.000 0.796 24 K N -0.560 119.699 120.400 -0.235 0.000 1.991 24 K HA -0.154 4.168 4.320 0.003 0.000 0.207 24 K C 2.137 178.690 176.600 -0.078 0.000 1.045 24 K CA 1.240 57.411 56.287 -0.194 0.000 0.937 24 K CB -0.409 31.860 32.500 -0.386 0.000 0.720 24 K HN 0.078 nan 8.250 nan 0.000 0.438 25 H N 0.094 119.039 119.070 -0.208 0.000 2.421 25 H HA -0.081 4.477 4.556 0.003 0.000 0.298 25 H C 2.275 177.626 175.328 0.039 0.000 1.087 25 H CA 1.882 57.819 56.048 -0.184 0.000 1.330 25 H CB -0.641 28.730 29.762 -0.652 0.000 1.388 25 H HN 0.511 nan 8.280 nan 0.000 0.526 26 T N -1.783 112.844 114.554 0.123 0.000 2.857 26 T HA -0.167 4.185 4.350 0.003 0.000 0.266 26 T C 1.987 176.961 174.700 0.456 0.000 1.048 26 T CA 1.492 63.786 62.100 0.323 0.000 1.139 26 T CB -0.449 68.574 68.868 0.258 0.000 0.874 26 T HN 0.505 nan 8.240 nan 0.000 0.455 27 H N 0.968 120.172 119.070 0.225 0.000 2.428 27 H HA 0.229 4.786 4.556 0.002 0.000 0.296 27 H C 2.504 177.951 175.328 0.197 0.000 1.062 27 H CA 1.222 57.396 56.048 0.210 0.000 1.350 27 H CB -0.149 29.667 29.762 0.090 0.000 1.403 27 H HN 0.231 nan 8.280 nan 0.000 0.533 28 R N 0.061 120.664 120.500 0.172 0.000 2.073 28 R HA -0.121 4.221 4.340 0.003 0.000 0.234 28 R C 2.081 178.430 176.300 0.082 0.000 1.134 28 R CA 1.758 57.917 56.100 0.099 0.000 0.952 28 R CB -1.400 29.011 30.300 0.184 0.000 0.850 28 R HN 0.422 nan 8.270 nan 0.000 0.433 29 F N 0.184 120.176 119.950 0.070 0.000 2.063 29 F HA -0.233 4.295 4.527 0.002 0.000 0.298 29 F C 1.691 177.426 175.800 -0.108 0.000 1.109 29 F CA 1.889 59.917 58.000 0.045 0.000 1.212 29 F CB -0.753 38.347 39.000 0.167 0.000 0.973 29 F HN 0.075 nan 8.300 nan 0.000 0.480 30 F N 0.014 119.781 119.950 -0.305 0.000 2.234 30 F HA -0.204 4.325 4.527 0.003 0.000 0.299 30 F C 2.323 177.901 175.800 -0.370 0.000 1.087 30 F CA 0.642 58.391 58.000 -0.420 0.000 1.340 30 F CB -0.478 38.372 39.000 -0.250 0.000 1.031 30 F HN -0.007 nan 8.300 nan 0.000 0.500 31 I N -0.045 120.398 120.570 -0.212 0.000 2.226 31 I HA -0.258 3.914 4.170 0.003 0.000 0.245 31 I C 2.336 178.356 176.117 -0.161 0.000 1.100 31 I CA 1.526 62.710 61.300 -0.193 0.000 1.374 31 I CB -1.302 36.571 38.000 -0.212 0.000 1.057 31 I HN 0.179 nan 8.210 nan 0.000 0.413 32 L N -0.284 120.825 121.223 -0.191 0.000 2.141 32 L HA -0.160 4.181 4.340 0.003 0.000 0.209 32 L C 2.603 179.347 176.870 -0.210 0.000 1.094 32 L CA 0.556 55.298 54.840 -0.164 0.000 0.763 32 L CB -0.481 41.498 42.059 -0.134 0.000 0.908 32 L HN 0.025 nan 8.230 nan 0.000 0.437 33 V N -0.304 119.402 119.914 -0.347 0.000 2.233 33 V HA -0.297 3.824 4.120 0.003 0.000 0.247 33 V C 2.286 178.311 176.094 -0.115 0.000 1.050 33 V CA 1.536 63.661 62.300 -0.293 0.000 1.010 33 V CB -0.393 31.188 31.823 -0.403 0.000 0.637 33 V HN 0.271 nan 8.190 nan 0.000 0.444 34 L N -0.254 120.916 121.223 -0.088 0.000 2.291 34 L HA -0.043 4.298 4.340 0.003 0.000 0.214 34 L C 2.369 179.222 176.870 -0.030 0.000 1.120 34 L CA 1.424 56.248 54.840 -0.027 0.000 0.799 34 L CB -1.124 40.922 42.059 -0.021 0.000 0.925 34 L HN 0.443 nan 8.230 nan 0.000 0.446 35 E N -0.645 119.523 120.200 -0.052 0.000 2.152 35 E HA -0.146 4.206 4.350 0.003 0.000 0.192 35 E C 2.263 178.843 176.600 -0.033 0.000 0.983 35 E CA 0.919 57.295 56.400 -0.040 0.000 0.818 35 E CB 0.017 29.687 29.700 -0.050 0.000 0.758 35 E HN 0.457 nan 8.360 nan 0.000 0.467 36 I N 0.432 120.978 120.570 -0.040 0.000 2.333 36 I HA -0.077 4.095 4.170 0.003 0.000 0.246 36 I C 0.909 177.021 176.117 -0.010 0.000 1.106 36 I CA 0.488 61.771 61.300 -0.030 0.000 1.411 36 I CB 0.317 38.291 38.000 -0.043 0.000 1.082 36 I HN -0.074 nan 8.210 nan 0.000 0.420 37 A N 0.360 123.182 122.820 0.002 0.000 2.872 37 A HA 0.414 4.735 4.320 0.003 0.000 0.305 37 A C -2.043 175.568 177.584 0.044 0.000 1.171 37 A CA -0.840 51.215 52.037 0.030 0.000 0.782 37 A CB 0.024 19.059 19.000 0.058 0.000 1.329 37 A HN -0.091 nan 8.150 nan 0.000 0.432 38 P HA -0.225 nan 4.420 nan 0.000 0.217 38 P C 1.633 178.961 177.300 0.047 0.000 1.148 38 P CA 2.080 65.199 63.100 0.031 0.000 0.828 38 P CB 0.192 31.902 31.700 0.017 0.000 0.783 39 A N 0.263 123.115 122.820 0.053 0.000 2.070 39 A HA -0.053 4.269 4.320 0.003 0.000 0.220 39 A C 2.307 179.942 177.584 0.085 0.000 1.159 39 A CA 1.707 53.780 52.037 0.060 0.000 0.656 39 A CB -1.393 17.642 19.000 0.058 0.000 0.800 39 A HN 0.237 nan 8.150 nan 0.000 0.453 40 A N -0.227 122.666 122.820 0.122 0.000 2.172 40 A HA -0.087 4.234 4.320 0.003 0.000 0.216 40 A C 1.971 179.667 177.584 0.186 0.000 1.154 40 A CA 1.595 53.731 52.037 0.164 0.000 0.701 40 A CB -0.438 18.701 19.000 0.230 0.000 0.789 40 A HN 0.600 nan 8.150 nan 0.000 0.465 41 K N 0.333 120.811 120.400 0.130 0.000 2.097 41 K HA -0.214 4.107 4.320 0.003 0.000 0.206 41 K C 0.903 177.533 176.600 0.051 0.000 1.049 41 K CA 1.880 58.231 56.287 0.107 0.000 0.933 41 K CB -0.276 32.251 32.500 0.044 0.000 0.717 41 K HN 0.473 nan 8.250 nan 0.000 0.442 42 D N 0.669 121.076 120.400 0.012 0.000 2.351 42 D HA -0.115 4.526 4.640 0.003 0.000 0.216 42 D C 1.499 177.745 176.300 -0.091 0.000 0.968 42 D CA 0.681 54.661 54.000 -0.032 0.000 0.899 42 D CB 0.097 40.884 40.800 -0.022 0.000 0.907 42 D HN 0.241 nan 8.370 nan 0.000 0.514 43 L N -0.666 120.465 121.223 -0.154 0.000 2.313 43 L HA 0.039 4.381 4.340 0.003 0.000 0.214 43 L C 0.155 176.741 176.870 -0.473 0.000 1.119 43 L CA 0.323 54.937 54.840 -0.377 0.000 0.809 43 L CB -0.025 41.603 42.059 -0.718 0.000 0.933 43 L HN -0.010 nan 8.230 nan 0.000 0.449 44 F N -0.202 119.531 119.950 -0.360 0.000 2.361 44 F HA 0.121 4.649 4.527 0.002 0.000 0.364 44 F C 1.640 177.063 175.800 -0.628 0.000 1.120 44 F CA -0.531 57.048 58.000 -0.701 0.000 1.102 44 F CB 1.205 39.575 39.000 -1.050 0.000 1.183 44 F HN -0.085 nan 8.300 nan 0.000 0.476 45 S N 2.690 118.197 115.700 -0.321 0.000 2.402 45 S HA -0.316 4.156 4.470 0.003 0.000 0.233 45 S C 1.680 176.257 174.600 -0.039 0.000 1.030 45 S CA 1.623 59.759 58.200 -0.106 0.000 1.003 45 S CB -0.986 62.218 63.200 0.007 0.000 0.813 45 S HN 0.690 nan 8.310 nan 0.000 0.477 46 F N 0.432 120.386 119.950 0.006 0.000 2.710 46 F HA 0.461 4.989 4.527 0.002 0.000 0.298 46 F C 1.624 177.390 175.800 -0.056 0.000 1.137 46 F CA -0.188 57.794 58.000 -0.030 0.000 1.444 46 F CB -0.396 38.569 39.000 -0.058 0.000 1.111 46 F HN 0.090 nan 8.300 nan 0.000 0.580 47 L N 0.255 121.376 121.223 -0.170 0.000 2.357 47 L HA 0.166 4.507 4.340 0.003 0.000 0.211 47 L C 0.823 177.665 176.870 -0.046 0.000 1.075 47 L CA -0.026 54.763 54.840 -0.086 0.000 0.830 47 L CB -0.312 41.653 42.059 -0.156 0.000 0.996 47 L HN -0.127 nan 8.230 nan 0.000 0.467 48 K N 1.454 121.817 120.400 -0.062 0.000 2.437 48 K HA 0.122 4.444 4.320 0.003 0.000 0.277 48 K C 0.974 177.566 176.600 -0.012 0.000 1.073 48 K CA 0.817 57.083 56.287 -0.035 0.000 1.105 48 K CB 0.090 32.565 32.500 -0.041 0.000 0.881 48 K HN 0.357 nan 8.250 nan 0.000 0.475 49 G N 1.930 110.726 108.800 -0.006 0.000 2.254 49 G HA2 -0.307 3.655 3.960 0.003 0.000 0.225 49 G HA3 -0.307 3.655 3.960 0.003 0.000 0.225 49 G C 0.450 175.353 174.900 0.005 0.000 1.003 49 G CA 0.159 45.260 45.100 0.001 0.000 0.622 49 G HN 0.741 nan 8.290 nan 0.000 0.507 50 T N -1.383 113.175 114.554 0.006 0.000 2.726 50 T HA 0.633 4.984 4.350 0.003 0.000 0.294 50 T C 1.274 175.980 174.700 0.009 0.000 1.013 50 T CA 1.143 63.250 62.100 0.011 0.000 0.996 50 T CB 1.771 70.650 68.868 0.019 0.000 1.016 50 T HN 0.793 nan 8.240 nan 0.000 0.529 51 S N -0.467 115.240 115.700 0.012 0.000 2.545 51 S HA 0.235 4.707 4.470 0.003 0.000 0.232 51 S C 0.377 174.986 174.600 0.015 0.000 1.070 51 S CA -0.254 57.953 58.200 0.011 0.000 0.923 51 S CB -0.153 63.053 63.200 0.010 0.000 0.806 51 S HN 0.778 nan 8.310 nan 0.000 0.506 52 E N 0.788 121.001 120.200 0.022 0.000 2.235 52 E HA 0.419 4.770 4.350 0.003 0.000 0.265 52 E C -1.214 175.414 176.600 0.046 0.000 0.940 52 E CA -0.787 55.635 56.400 0.035 0.000 0.819 52 E CB 2.115 31.843 29.700 0.047 0.000 1.206 52 E HN 0.024 nan 8.360 nan 0.000 0.409 53 V N 4.255 124.208 119.914 0.064 0.000 2.421 53 V HA 0.068 4.189 4.120 0.003 0.000 0.271 53 V C -1.921 174.270 176.094 0.162 0.000 1.031 53 V CA -1.198 61.146 62.300 0.073 0.000 1.032 53 V CB -0.313 31.504 31.823 -0.010 0.000 1.009 53 V HN 0.544 nan 8.190 nan 0.000 0.477 54 P HA 0.040 nan 4.420 nan 0.000 0.266 54 P C 0.101 177.466 177.300 0.108 0.000 1.193 54 P CA 0.166 63.310 63.100 0.074 0.000 0.770 54 P CB 0.649 32.374 31.700 0.040 0.000 0.836 55 Q N 1.106 120.901 119.800 -0.008 0.000 2.378 55 Q HA 0.090 4.431 4.340 0.003 0.000 0.216 55 Q C 0.047 175.985 176.000 -0.104 0.000 0.892 55 Q CA 0.646 56.358 55.803 -0.152 0.000 0.931 55 Q CB 0.077 28.600 28.738 -0.358 0.000 1.086 55 Q HN 0.543 nan 8.270 nan 0.000 0.528 56 N N 1.325 119.982 118.700 -0.071 0.000 2.642 56 N HA 0.099 4.841 4.740 0.003 0.000 0.308 56 N C -1.377 174.099 175.510 -0.057 0.000 1.914 56 N CA -0.136 52.874 53.050 -0.066 0.000 0.893 56 N CB 0.621 39.069 38.487 -0.065 0.000 1.322 56 N HN 0.047 nan 8.380 nan 0.000 0.490 57 N N 1.251 119.911 118.700 -0.067 0.000 2.424 57 N HA 0.242 4.983 4.740 0.003 0.000 0.271 57 N C -1.992 173.443 175.510 -0.125 0.000 0.985 57 N CA -1.925 51.073 53.050 -0.087 0.000 0.921 57 N CB 1.905 40.335 38.487 -0.095 0.000 1.149 57 N HN 0.016 nan 8.380 nan 0.000 0.492 58 P HA -0.019 nan 4.420 nan 0.000 0.225 58 P C 0.768 178.002 177.300 -0.109 0.000 1.156 58 P CA 0.934 63.989 63.100 -0.076 0.000 0.787 58 P CB 0.662 32.339 31.700 -0.038 0.000 0.802 59 E N -0.118 119.980 120.200 -0.171 0.000 2.047 59 E HA -0.133 4.218 4.350 0.003 0.000 0.191 59 E C 2.031 178.302 176.600 -0.550 0.000 0.987 59 E CA 0.683 56.942 56.400 -0.234 0.000 0.799 59 E CB -0.609 28.995 29.700 -0.160 0.000 0.752 59 E HN 0.166 nan 8.360 nan 0.000 0.449 60 L N 1.081 121.774 121.223 -0.882 0.000 2.042 60 L HA -0.287 4.054 4.340 0.003 0.000 0.210 60 L C 2.352 179.134 176.870 -0.148 0.000 1.076 60 L CA 1.534 55.790 54.840 -0.973 0.000 0.749 60 L CB -0.073 41.501 42.059 -0.808 0.000 0.893 60 L HN 0.151 nan 8.230 nan 0.000 0.432 61 Q N -0.518 119.233 119.800 -0.081 0.000 2.079 61 Q HA -0.169 4.172 4.340 0.003 0.000 0.200 61 Q C 2.338 178.403 176.000 0.108 0.000 0.974 61 Q CA 1.544 57.379 55.803 0.052 0.000 0.840 61 Q CB -0.270 28.468 28.738 0.001 0.000 0.898 61 Q HN 0.723 nan 8.270 nan 0.000 0.430 62 A N 0.358 123.220 122.820 0.069 0.000 1.877 62 A HA -0.257 4.064 4.320 0.003 0.000 0.216 62 A C 1.738 179.429 177.584 0.178 0.000 1.186 62 A CA 1.845 53.946 52.037 0.107 0.000 0.620 62 A CB -0.907 18.136 19.000 0.071 0.000 0.822 62 A HN 0.504 nan 8.150 nan 0.000 0.443 63 H N -0.109 119.023 119.070 0.103 0.000 2.254 63 H HA -0.116 4.441 4.556 0.002 0.000 0.294 63 H C 2.244 177.752 175.328 0.301 0.000 1.071 63 H CA 2.645 58.834 56.048 0.234 0.000 1.228 63 H CB -0.267 29.674 29.762 0.299 0.000 1.358 63 H HN 0.393 nan 8.280 nan 0.000 0.495 64 A N 0.143 123.306 122.820 0.571 0.000 1.940 64 A HA -0.138 4.183 4.320 0.003 0.000 0.219 64 A C 2.665 180.473 177.584 0.375 0.000 1.176 64 A CA 1.649 53.939 52.037 0.422 0.000 0.631 64 A CB -1.525 17.757 19.000 0.471 0.000 0.814 64 A HN 0.696 nan 8.150 nan 0.000 0.446 65 G N -0.242 108.768 108.800 0.351 0.000 2.446 65 G HA2 -0.263 3.699 3.960 0.003 0.000 0.217 65 G HA3 -0.263 3.699 3.960 0.003 0.000 0.217 65 G C 1.669 176.803 174.900 0.392 0.000 1.168 65 G CA 1.168 46.513 45.100 0.408 0.000 0.771 65 G HN 0.600 nan 8.290 nan 0.000 0.551 66 K N -0.032 120.519 120.400 0.253 0.000 2.057 66 K HA -0.021 4.301 4.320 0.003 0.000 0.207 66 K C 2.568 179.271 176.600 0.171 0.000 1.049 66 K CA 1.065 57.465 56.287 0.189 0.000 0.931 66 K CB -0.301 32.258 32.500 0.097 0.000 0.714 66 K HN 0.222 nan 8.250 nan 0.000 0.440 67 V N 0.790 120.792 119.914 0.147 0.000 2.287 67 V HA -0.246 3.876 4.120 0.003 0.000 0.248 67 V C 1.939 178.031 176.094 -0.004 0.000 1.053 67 V CA 1.813 64.139 62.300 0.043 0.000 1.027 67 V CB -0.559 31.222 31.823 -0.070 0.000 0.646 67 V HN 0.199 nan 8.190 nan 0.000 0.447 68 F N -0.027 119.895 119.950 -0.048 0.000 2.407 68 F HA -0.039 4.490 4.527 0.002 0.000 0.299 68 F C 2.400 178.299 175.800 0.166 0.000 1.097 68 F CA 1.445 59.430 58.000 -0.024 0.000 1.422 68 F CB -0.203 38.550 39.000 -0.411 0.000 1.067 68 F HN 0.008 nan 8.300 nan 0.000 0.539 69 K N 0.863 121.514 120.400 0.418 0.000 2.025 69 K HA -0.147 4.175 4.320 0.003 0.000 0.207 69 K C 2.037 178.611 176.600 -0.042 0.000 1.049 69 K CA 1.188 57.587 56.287 0.186 0.000 0.933 69 K CB -0.324 32.365 32.500 0.316 0.000 0.714 69 K HN 0.277 nan 8.250 nan 0.000 0.438 70 L N 0.775 122.007 121.223 0.015 0.000 2.083 70 L HA -0.185 4.157 4.340 0.003 0.000 0.209 70 L C 2.351 179.144 176.870 -0.128 0.000 1.083 70 L CA 0.811 55.613 54.840 -0.062 0.000 0.752 70 L CB -0.302 41.745 42.059 -0.020 0.000 0.899 70 L HN 0.049 nan 8.230 nan 0.000 0.433 71 V N -0.859 119.014 119.914 -0.070 0.000 2.343 71 V HA -0.342 3.780 4.120 0.003 0.000 0.247 71 V C 2.171 178.120 176.094 -0.241 0.000 1.051 71 V CA 1.960 64.221 62.300 -0.066 0.000 1.036 71 V CB -0.740 31.170 31.823 0.145 0.000 0.654 71 V HN 0.469 nan 8.190 nan 0.000 0.451 72 Y N 1.280 121.338 120.300 -0.404 0.000 2.181 72 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 72 Y C 2.529 178.119 175.900 -0.516 0.000 1.146 72 Y CA 2.074 59.798 58.100 -0.627 0.000 1.164 72 Y CB -0.100 37.777 38.460 -0.971 0.000 0.982 72 Y HN 0.309 nan 8.280 nan 0.000 0.515 73 E N 0.383 119.968 120.200 -1.025 0.000 2.153 73 E HA -0.191 4.161 4.350 0.003 0.000 0.194 73 E C 2.345 178.585 176.600 -0.600 0.000 0.988 73 E CA 0.747 56.591 56.400 -0.925 0.000 0.811 73 E CB -0.249 29.151 29.700 -0.499 0.000 0.746 73 E HN 0.642 nan 8.360 nan 0.000 0.466 74 A N 1.567 124.120 122.820 -0.446 0.000 1.908 74 A HA -0.154 4.168 4.320 0.003 0.000 0.218 74 A C 2.404 179.792 177.584 -0.327 0.000 1.181 74 A CA 1.707 53.549 52.037 -0.325 0.000 0.627 74 A CB -0.597 18.253 19.000 -0.250 0.000 0.818 74 A HN 0.301 nan 8.150 nan 0.000 0.445 75 A N -0.172 122.409 122.820 -0.397 0.000 1.933 75 A HA -0.045 4.276 4.320 0.003 0.000 0.218 75 A C 1.971 179.378 177.584 -0.296 0.000 1.175 75 A CA 1.633 53.465 52.037 -0.341 0.000 0.628 75 A CB -0.435 18.318 19.000 -0.412 0.000 0.814 75 A HN 0.420 nan 8.150 nan 0.000 0.444 76 I N -0.251 120.083 120.570 -0.394 0.000 2.233 76 I HA -0.210 3.962 4.170 0.003 0.000 0.243 76 I C 2.573 178.554 176.117 -0.227 0.000 1.093 76 I CA 1.719 62.842 61.300 -0.296 0.000 1.380 76 I CB -1.598 36.169 38.000 -0.387 0.000 1.067 76 I HN 0.554 nan 8.210 nan 0.000 0.413 77 Q N 0.915 120.559 119.800 -0.261 0.000 2.181 77 Q HA -0.180 4.162 4.340 0.003 0.000 0.205 77 Q C 2.380 178.288 176.000 -0.152 0.000 0.980 77 Q CA 1.365 57.054 55.803 -0.189 0.000 0.862 77 Q CB -0.018 28.603 28.738 -0.196 0.000 0.905 77 Q HN 0.469 nan 8.270 nan 0.000 0.429 78 L N 0.501 121.626 121.223 -0.163 0.000 2.083 78 L HA -0.164 4.178 4.340 0.003 0.000 0.209 78 L C 2.656 179.465 176.870 -0.101 0.000 1.083 78 L CA 1.197 55.962 54.840 -0.125 0.000 0.752 78 L CB -0.388 41.595 42.059 -0.127 0.000 0.899 78 L HN 0.337 nan 8.230 nan 0.000 0.433 79 E N -0.009 120.127 120.200 -0.108 0.000 2.112 79 E HA -0.136 4.215 4.350 0.003 0.000 0.190 79 E C 2.194 178.753 176.600 -0.069 0.000 0.979 79 E CA 1.074 57.425 56.400 -0.082 0.000 0.814 79 E CB 0.262 29.913 29.700 -0.083 0.000 0.762 79 E HN 0.284 nan 8.360 nan 0.000 0.460 80 V N 0.844 120.711 119.914 -0.078 0.000 2.283 80 V HA -0.207 3.914 4.120 0.003 0.000 0.243 80 V C 2.671 178.730 176.094 -0.058 0.000 1.039 80 V CA 2.367 64.629 62.300 -0.064 0.000 1.016 80 V CB -0.621 31.158 31.823 -0.072 0.000 0.650 80 V HN 0.494 nan 8.190 nan 0.000 0.449 81 T N -3.717 110.796 114.554 -0.069 0.000 3.034 81 T HA 0.335 4.686 4.350 0.003 0.000 0.248 81 T C 1.592 176.257 174.700 -0.058 0.000 1.040 81 T CA 1.281 63.344 62.100 -0.062 0.000 1.107 81 T CB 0.896 69.722 68.868 -0.070 0.000 0.932 81 T HN 1.002 nan 8.240 nan 0.000 0.474 82 G N 0.875 109.636 108.800 -0.065 0.000 2.176 82 G HA2 -0.156 3.805 3.960 0.003 0.000 0.232 82 G HA3 -0.156 3.805 3.960 0.003 0.000 0.232 82 G C 0.198 175.059 174.900 -0.066 0.000 0.986 82 G CA 0.404 45.468 45.100 -0.060 0.000 0.643 82 G HN 1.623 nan 8.290 nan 0.000 0.522 83 V N -2.440 117.429 119.914 -0.075 0.000 3.155 83 V HA 0.925 5.046 4.120 0.003 0.000 0.313 83 V C 0.139 176.174 176.094 -0.099 0.000 1.162 83 V CA -1.056 61.196 62.300 -0.079 0.000 1.048 83 V CB 2.211 33.992 31.823 -0.069 0.000 1.092 83 V HN 0.646 nan 8.190 nan 0.000 0.447 84 V N 1.934 121.787 119.914 -0.102 0.000 2.350 84 V HA 0.396 4.517 4.120 0.003 0.000 0.276 84 V C 0.118 176.153 176.094 -0.098 0.000 1.028 84 V CA -0.513 61.718 62.300 -0.115 0.000 0.860 84 V CB 1.183 32.930 31.823 -0.126 0.000 0.990 84 V HN 0.730 nan 8.190 nan 0.000 0.453 85 V N 4.464 124.321 119.914 -0.095 0.000 2.439 85 V HA 0.131 4.253 4.120 0.003 0.000 0.271 85 V C 0.814 176.865 176.094 -0.071 0.000 1.040 85 V CA -0.122 62.131 62.300 -0.078 0.000 1.002 85 V CB 0.886 32.665 31.823 -0.072 0.000 1.000 85 V HN 0.952 nan 8.190 nan 0.000 0.477 86 T N 5.672 120.188 114.554 -0.062 0.000 2.738 86 T HA 0.249 4.600 4.350 0.003 0.000 0.293 86 T C 0.061 174.737 174.700 -0.040 0.000 0.913 86 T CA -0.388 61.680 62.100 -0.053 0.000 1.103 86 T CB 0.134 68.973 68.868 -0.048 0.000 0.880 86 T HN 0.923 nan 8.240 nan 0.000 0.526 87 D N 2.405 122.784 120.400 -0.036 0.000 2.666 87 D HA 0.520 5.161 4.640 0.003 0.000 0.252 87 D C 1.465 177.758 176.300 -0.013 0.000 1.143 87 D CA -0.768 53.218 54.000 -0.025 0.000 1.096 87 D CB 0.472 41.255 40.800 -0.027 0.000 1.260 87 D HN 0.297 nan 8.370 nan 0.000 0.633 88 A N -0.307 122.509 122.820 -0.007 0.000 1.908 88 A HA -0.152 4.169 4.320 0.003 0.000 0.218 88 A C 2.107 179.695 177.584 0.008 0.000 1.181 88 A CA 2.633 54.671 52.037 0.001 0.000 0.627 88 A CB -1.438 17.564 19.000 0.003 0.000 0.818 88 A HN 0.666 nan 8.150 nan 0.000 0.445 89 T N 0.476 115.034 114.554 0.007 0.000 2.788 89 T HA -0.080 4.271 4.350 0.003 0.000 0.268 89 T C 1.751 176.465 174.700 0.023 0.000 1.044 89 T CA 1.470 63.579 62.100 0.016 0.000 1.139 89 T CB -0.348 68.526 68.868 0.010 0.000 0.867 89 T HN 0.392 nan 8.240 nan 0.000 0.454 90 L N 0.354 121.583 121.223 0.011 0.000 2.156 90 L HA -0.015 4.326 4.340 0.003 0.000 0.208 90 L C 2.704 179.592 176.870 0.030 0.000 1.095 90 L CA 1.009 55.859 54.840 0.017 0.000 0.770 90 L CB -0.477 41.572 42.059 -0.016 0.000 0.914 90 L HN 0.169 nan 8.230 nan 0.000 0.439 91 K N 0.290 120.700 120.400 0.017 0.000 2.063 91 K HA -0.213 4.108 4.320 0.003 0.000 0.208 91 K C 1.775 178.396 176.600 0.035 0.000 1.048 91 K CA 1.717 58.016 56.287 0.020 0.000 0.928 91 K CB -0.333 32.173 32.500 0.010 0.000 0.713 91 K HN 0.245 nan 8.250 nan 0.000 0.442 92 N N 1.113 119.833 118.700 0.033 0.000 2.270 92 N HA -0.048 4.694 4.740 0.003 0.000 0.181 92 N C 1.758 177.294 175.510 0.042 0.000 1.016 92 N CA 0.463 53.532 53.050 0.032 0.000 0.870 92 N CB 0.008 38.509 38.487 0.024 0.000 0.979 92 N HN 0.056 nan 8.380 nan 0.000 0.431 93 L N -0.514 120.752 121.223 0.072 0.000 2.046 93 L HA -0.055 4.286 4.340 0.003 0.000 0.208 93 L C 2.358 179.376 176.870 0.247 0.000 1.077 93 L CA 1.358 56.280 54.840 0.137 0.000 0.747 93 L CB -0.941 41.252 42.059 0.223 0.000 0.896 93 L HN 0.337 nan 8.230 nan 0.000 0.432 94 G N -1.180 107.734 108.800 0.189 0.000 2.422 94 G HA2 -0.308 3.654 3.960 0.003 0.000 0.218 94 G HA3 -0.308 3.654 3.960 0.003 0.000 0.218 94 G C 1.806 176.796 174.900 0.150 0.000 1.146 94 G CA 1.032 46.251 45.100 0.198 0.000 0.769 94 G HN 0.374 nan 8.290 nan 0.000 0.547 95 S N -0.337 115.410 115.700 0.078 0.000 2.356 95 S HA -0.144 4.327 4.470 0.003 0.000 0.223 95 S C 2.467 177.075 174.600 0.014 0.000 1.032 95 S CA 1.803 60.027 58.200 0.041 0.000 1.005 95 S CB -0.478 62.736 63.200 0.024 0.000 0.867 95 S HN 0.362 nan 8.310 nan 0.000 0.449 96 V N 1.270 121.167 119.914 -0.029 0.000 2.626 96 V HA -0.099 4.022 4.120 0.003 0.000 0.252 96 V C 1.837 177.838 176.094 -0.155 0.000 1.067 96 V CA 2.447 64.691 62.300 -0.092 0.000 1.081 96 V CB -0.892 30.861 31.823 -0.118 0.000 0.686 96 V HN 0.684 nan 8.190 nan 0.000 0.468 97 H N -0.571 118.534 119.070 0.058 0.000 2.357 97 H HA -0.073 4.485 4.556 0.003 0.000 0.301 97 H C 2.320 177.666 175.328 0.030 0.000 1.082 97 H CA 2.093 58.171 56.048 0.050 0.000 1.342 97 H CB -0.248 29.585 29.762 0.118 0.000 1.389 97 H HN 0.373 nan 8.280 nan 0.000 0.511 98 V N 0.013 120.005 119.914 0.128 0.000 2.343 98 V HA -0.260 3.862 4.120 0.003 0.000 0.247 98 V C 2.224 178.338 176.094 0.033 0.000 1.051 98 V CA 2.034 64.385 62.300 0.085 0.000 1.036 98 V CB -0.489 31.378 31.823 0.074 0.000 0.654 98 V HN 0.416 nan 8.190 nan 0.000 0.451 99 S N -0.544 115.162 115.700 0.010 0.000 2.419 99 S HA -0.157 4.314 4.470 0.003 0.000 0.235 99 S C 1.724 176.307 174.600 -0.029 0.000 1.019 99 S CA 1.105 59.299 58.200 -0.009 0.000 0.982 99 S CB -0.202 62.989 63.200 -0.015 0.000 0.789 99 S HN 0.438 nan 8.310 nan 0.000 0.490 100 K N 0.277 120.649 120.400 -0.048 0.000 2.387 100 K HA 0.262 4.584 4.320 0.003 0.000 0.198 100 K C 1.132 177.672 176.600 -0.100 0.000 1.022 100 K CA 0.441 56.672 56.287 -0.094 0.000 1.128 100 K CB 0.034 32.443 32.500 -0.151 0.000 0.853 100 K HN 0.400 nan 8.250 nan 0.000 0.523 101 G N 1.155 109.929 108.800 -0.044 0.000 2.137 101 G HA2 -0.228 3.734 3.960 0.003 0.000 0.237 101 G HA3 -0.228 3.734 3.960 0.003 0.000 0.237 101 G C 0.046 174.951 174.900 0.008 0.000 1.002 101 G CA 0.156 45.248 45.100 -0.015 0.000 0.702 101 G HN 0.101 nan 8.290 nan 0.000 0.515 102 V N 0.427 120.341 119.914 0.001 0.000 2.498 102 V HA 0.729 4.851 4.120 0.003 0.000 0.279 102 V C 0.805 177.070 176.094 0.285 0.000 1.048 102 V CA 0.196 62.521 62.300 0.042 0.000 0.967 102 V CB 1.261 33.100 31.823 0.026 0.000 0.988 102 V HN 1.159 nan 8.190 nan 0.000 0.473 103 A N 2.842 126.007 122.820 0.576 0.000 2.350 103 A HA 0.615 4.936 4.320 0.003 0.000 0.318 103 A C 0.685 178.492 177.584 0.372 0.000 1.132 103 A CA -0.560 51.677 52.037 0.334 0.000 0.811 103 A CB 0.893 19.987 19.000 0.156 0.000 1.313 103 A HN 0.729 nan 8.150 nan 0.000 0.454 104 D N 0.817 121.400 120.400 0.306 0.000 2.203 104 D HA -0.147 4.495 4.640 0.003 0.000 0.199 104 D C 1.867 178.389 176.300 0.370 0.000 0.997 104 D CA 2.138 56.357 54.000 0.365 0.000 0.863 104 D CB -0.172 40.707 40.800 0.131 0.000 0.928 104 D HN 0.616 nan 8.370 nan 0.000 0.458 105 A N -0.469 122.444 122.820 0.155 0.000 2.167 105 A HA -0.101 4.220 4.320 0.003 0.000 0.214 105 A C 1.569 179.188 177.584 0.058 0.000 1.151 105 A CA 0.843 52.919 52.037 0.065 0.000 0.735 105 A CB -0.649 18.321 19.000 -0.051 0.000 0.802 105 A HN 0.320 nan 8.150 nan 0.000 0.467 106 H N -1.923 117.213 119.070 0.111 0.000 2.428 106 H HA -0.012 4.546 4.556 0.003 0.000 0.296 106 H C 1.456 176.757 175.328 -0.045 0.000 1.062 106 H CA 1.696 57.743 56.048 -0.001 0.000 1.350 106 H CB -0.169 29.534 29.762 -0.099 0.000 1.403 106 H HN 0.557 nan 8.280 nan 0.000 0.533 107 F N 0.430 120.490 119.950 0.183 0.000 2.120 107 F HA -0.123 4.405 4.527 0.002 0.000 0.300 107 F C -0.555 175.350 175.800 0.176 0.000 1.095 107 F CA 0.892 59.018 58.000 0.210 0.000 1.249 107 F CB -1.404 37.720 39.000 0.206 0.000 0.995 107 F HN 0.194 nan 8.300 nan 0.000 0.480 108 P HA -0.073 nan 4.420 nan 0.000 0.223 108 P C 1.865 179.186 177.300 0.035 0.000 1.151 108 P CA 0.895 64.066 63.100 0.117 0.000 0.787 108 P CB 0.040 31.793 31.700 0.089 0.000 0.788 109 V N -0.305 119.638 119.914 0.048 0.000 2.237 109 V HA -0.196 3.926 4.120 0.003 0.000 0.245 109 V C 2.398 178.472 176.094 -0.034 0.000 1.046 109 V CA 1.887 64.192 62.300 0.008 0.000 1.007 109 V CB -1.228 30.622 31.823 0.045 0.000 0.638 109 V HN -0.047 nan 8.190 nan 0.000 0.445 110 V N -0.012 119.897 119.914 -0.008 0.000 2.626 110 V HA -0.246 3.876 4.120 0.003 0.000 0.252 110 V C 2.369 178.375 176.094 -0.146 0.000 1.067 110 V CA 2.091 64.406 62.300 0.025 0.000 1.081 110 V CB -0.738 31.168 31.823 0.140 0.000 0.686 110 V HN 0.566 nan 8.190 nan 0.000 0.468 111 K N 0.129 120.289 120.400 -0.401 0.000 2.002 111 K HA -0.205 4.117 4.320 0.003 0.000 0.209 111 K C 2.175 178.548 176.600 -0.378 0.000 1.048 111 K CA 1.599 57.378 56.287 -0.848 0.000 0.930 111 K CB -0.065 32.042 32.500 -0.655 0.000 0.714 111 K HN 0.345 nan 8.250 nan 0.000 0.438 112 E N 0.227 120.310 120.200 -0.195 0.000 2.150 112 E HA -0.124 4.227 4.350 0.003 0.000 0.193 112 E C 1.858 178.404 176.600 -0.089 0.000 0.985 112 E CA 1.045 57.380 56.400 -0.110 0.000 0.814 112 E CB -0.147 29.513 29.700 -0.066 0.000 0.752 112 E HN 0.440 nan 8.360 nan 0.000 0.466 113 A N 1.046 123.816 122.820 -0.084 0.000 1.898 113 A HA -0.087 4.235 4.320 0.003 0.000 0.216 113 A C 2.295 179.941 177.584 0.104 0.000 1.181 113 A CA 0.830 52.846 52.037 -0.034 0.000 0.620 113 A CB -0.490 18.399 19.000 -0.184 0.000 0.819 113 A HN 0.157 nan 8.150 nan 0.000 0.442 114 I N -0.441 120.155 120.570 0.042 0.000 2.353 114 I HA -0.206 3.965 4.170 0.003 0.000 0.248 114 I C 2.303 178.353 176.117 -0.112 0.000 1.119 114 I CA 0.875 62.143 61.300 -0.054 0.000 1.417 114 I CB -0.280 37.498 38.000 -0.370 0.000 1.078 114 I HN 0.283 nan 8.210 nan 0.000 0.421 115 L N 0.482 121.633 121.223 -0.120 0.000 2.056 115 L HA -0.187 4.155 4.340 0.003 0.000 0.207 115 L C 2.509 179.341 176.870 -0.064 0.000 1.078 115 L CA 1.506 56.301 54.840 -0.075 0.000 0.749 115 L CB -0.466 41.593 42.059 0.001 0.000 0.901 115 L HN 0.161 nan 8.230 nan 0.000 0.433 116 K N -0.812 119.554 120.400 -0.055 0.000 2.155 116 K HA -0.071 4.250 4.320 0.003 0.000 0.203 116 K C 2.071 178.645 176.600 -0.043 0.000 1.052 116 K CA 1.478 57.727 56.287 -0.063 0.000 0.948 116 K CB -0.161 32.307 32.500 -0.053 0.000 0.728 116 K HN 0.253 nan 8.250 nan 0.000 0.448 117 T N 2.042 116.608 114.554 0.020 0.000 2.674 117 T HA -0.093 4.259 4.350 0.003 0.000 0.265 117 T C 1.776 176.441 174.700 -0.059 0.000 1.039 117 T CA 0.954 63.090 62.100 0.060 0.000 1.150 117 T CB -0.084 68.952 68.868 0.280 0.000 0.864 117 T HN 0.042 nan 8.240 nan 0.000 0.427 118 I N 1.400 121.882 120.570 -0.146 0.000 2.454 118 I HA -0.083 4.089 4.170 0.003 0.000 0.254 118 I C 2.295 178.360 176.117 -0.085 0.000 1.156 118 I CA 1.326 62.470 61.300 -0.259 0.000 1.433 118 I CB -0.855 36.757 38.000 -0.646 0.000 1.082 118 I HN 0.290 nan 8.210 nan 0.000 0.432 119 K N 1.051 121.408 120.400 -0.073 0.000 2.167 119 K HA -0.118 4.203 4.320 0.003 0.000 0.203 119 K C 1.845 178.373 176.600 -0.121 0.000 1.052 119 K CA 0.836 57.051 56.287 -0.120 0.000 0.956 119 K CB 0.235 32.512 32.500 -0.372 0.000 0.735 119 K HN 0.324 nan 8.250 nan 0.000 0.451 120 E N 0.116 120.257 120.200 -0.099 0.000 2.046 120 E HA -0.134 4.217 4.350 0.003 0.000 0.190 120 E C 1.990 178.553 176.600 -0.062 0.000 0.982 120 E CA 1.173 57.531 56.400 -0.070 0.000 0.800 120 E CB 0.055 29.732 29.700 -0.038 0.000 0.756 120 E HN 0.033 nan 8.360 nan 0.000 0.449 121 V N 1.609 121.452 119.914 -0.118 0.000 2.255 121 V HA -0.246 3.876 4.120 0.003 0.000 0.247 121 V C 2.529 178.612 176.094 -0.019 0.000 1.051 121 V CA 2.061 64.268 62.300 -0.154 0.000 1.018 121 V CB -0.576 31.071 31.823 -0.294 0.000 0.641 121 V HN 0.294 nan 8.190 nan 0.000 0.445 122 V N -2.012 117.931 119.914 0.048 0.000 3.235 122 V HA 0.428 4.549 4.120 0.003 0.000 0.259 122 V C 1.629 177.793 176.094 0.116 0.000 1.133 122 V CA 0.841 63.209 62.300 0.113 0.000 1.128 122 V CB -0.983 30.952 31.823 0.188 0.000 0.757 122 V HN 0.704 nan 8.190 nan 0.000 0.469 123 G N 1.240 110.096 108.800 0.093 0.000 2.660 123 G HA2 -0.361 3.600 3.960 0.003 0.000 0.321 123 G HA3 -0.361 3.600 3.960 0.003 0.000 0.321 123 G C 1.251 176.236 174.900 0.142 0.000 1.246 123 G CA 1.322 46.467 45.100 0.075 0.000 1.000 123 G HN 1.599 nan 8.290 nan 0.000 0.550 124 A N -0.093 122.795 122.820 0.113 0.000 2.216 124 A HA 0.196 4.518 4.320 0.003 0.000 0.214 124 A C 2.059 179.729 177.584 0.145 0.000 1.160 124 A CA 2.084 54.195 52.037 0.123 0.000 0.725 124 A CB -0.285 18.764 19.000 0.081 0.000 0.784 124 A HN 0.584 nan 8.150 nan 0.000 0.472 125 K N -1.811 118.680 120.400 0.151 0.000 2.487 125 K HA -0.035 4.287 4.320 0.003 0.000 0.192 125 K C -0.022 176.669 176.600 0.153 0.000 1.027 125 K CA -0.347 56.016 56.287 0.126 0.000 1.054 125 K CB 0.039 32.603 32.500 0.105 0.000 0.824 125 K HN 0.632 nan 8.250 nan 0.000 0.510 126 W N 2.839 124.163 121.300 0.041 0.000 2.223 126 W HA -0.077 4.585 4.660 0.002 0.000 0.334 126 W C 0.334 176.882 176.519 0.049 0.000 1.334 126 W CA 0.639 58.012 57.345 0.047 0.000 1.246 126 W CB 0.524 30.002 29.460 0.030 0.000 1.184 126 W HN -0.041 nan 8.180 nan 0.000 0.563 127 S N 2.663 117.998 115.700 -0.608 0.000 2.661 127 S HA 0.369 4.840 4.470 0.003 0.000 0.285 127 S C 0.410 174.492 174.600 -0.864 0.000 1.138 127 S CA -0.806 57.113 58.200 -0.468 0.000 0.855 127 S CB 1.952 65.026 63.200 -0.209 0.000 1.136 127 S HN 0.660 nan 8.310 nan 0.000 0.484 128 E N 0.600 120.525 120.200 -0.458 0.000 2.077 128 E HA -0.189 4.162 4.350 0.003 0.000 0.193 128 E C 1.601 178.024 176.600 -0.295 0.000 0.989 128 E CA 1.432 57.611 56.400 -0.368 0.000 0.800 128 E CB -0.193 29.431 29.700 -0.127 0.000 0.746 128 E HN 0.818 nan 8.360 nan 0.000 0.452 129 E N 0.832 120.909 120.200 -0.205 0.000 2.171 129 E HA -0.220 4.132 4.350 0.003 0.000 0.197 129 E C 1.876 178.395 176.600 -0.134 0.000 0.997 129 E CA 0.790 57.112 56.400 -0.129 0.000 0.810 129 E CB -0.062 29.585 29.700 -0.088 0.000 0.738 129 E HN 0.137 nan 8.360 nan 0.000 0.467 130 L N 0.722 121.818 121.223 -0.212 0.000 2.095 130 L HA -0.016 4.326 4.340 0.003 0.000 0.204 130 L C 1.943 178.799 176.870 -0.023 0.000 1.080 130 L CA 1.760 56.530 54.840 -0.117 0.000 0.759 130 L CB -0.723 41.234 42.059 -0.170 0.000 0.914 130 L HN 0.226 nan 8.230 nan 0.000 0.439 131 N N -1.104 117.445 118.700 -0.253 0.000 2.120 131 N HA -0.234 4.507 4.740 0.003 0.000 0.188 131 N C 1.966 177.524 175.510 0.080 0.000 1.024 131 N CA 1.482 54.537 53.050 0.008 0.000 0.852 131 N CB 0.062 38.512 38.487 -0.060 0.000 1.003 131 N HN 0.510 nan 8.380 nan 0.000 0.424 132 S N 0.233 115.923 115.700 -0.017 0.000 2.368 132 S HA -0.033 4.438 4.470 0.003 0.000 0.224 132 S C 2.118 176.744 174.600 0.043 0.000 1.029 132 S CA 1.218 59.429 58.200 0.019 0.000 0.988 132 S CB -0.349 62.839 63.200 -0.020 0.000 0.838 132 S HN 0.446 nan 8.310 nan 0.000 0.462 133 A N 0.354 123.190 122.820 0.026 0.000 1.877 133 A HA -0.057 4.265 4.320 0.003 0.000 0.216 133 A C 1.887 179.464 177.584 -0.013 0.000 1.186 133 A CA 1.511 53.540 52.037 -0.013 0.000 0.620 133 A CB -1.371 17.600 19.000 -0.048 0.000 0.822 133 A HN 0.795 nan 8.150 nan 0.000 0.443 134 W N 0.206 121.531 121.300 0.041 0.000 2.402 134 W HA -0.066 4.595 4.660 0.002 0.000 0.286 134 W C 2.604 179.174 176.519 0.084 0.000 1.221 134 W CA 1.733 59.124 57.345 0.077 0.000 1.257 134 W CB -0.634 28.887 29.460 0.102 0.000 1.120 134 W HN 0.249 nan 8.180 nan 0.000 0.551 135 T N 0.716 115.452 114.554 0.303 0.000 2.737 135 T HA -0.178 4.173 4.350 0.003 0.000 0.265 135 T C 1.750 176.550 174.700 0.166 0.000 1.038 135 T CA 1.603 63.832 62.100 0.215 0.000 1.144 135 T CB -0.435 68.525 68.868 0.152 0.000 0.866 135 T HN 0.024 nan 8.240 nan 0.000 0.434 136 I N 1.420 122.044 120.570 0.091 0.000 2.179 136 I HA -0.191 3.980 4.170 0.003 0.000 0.242 136 I C 2.936 179.070 176.117 0.028 0.000 1.088 136 I CA 1.247 62.572 61.300 0.041 0.000 1.357 136 I CB -0.504 37.494 38.000 -0.003 0.000 1.051 136 I HN 0.185 nan 8.210 nan 0.000 0.409 137 A N -0.142 122.679 122.820 0.001 0.000 1.933 137 A HA -0.274 4.048 4.320 0.003 0.000 0.218 137 A C 2.289 179.873 177.584 0.001 0.000 1.175 137 A CA 1.526 53.522 52.037 -0.068 0.000 0.628 137 A CB -0.976 17.904 19.000 -0.200 0.000 0.814 137 A HN 0.526 nan 8.150 nan 0.000 0.444 138 Y N 0.790 121.105 120.300 0.025 0.000 2.133 138 Y HA -0.190 4.362 4.550 0.002 0.000 0.287 138 Y C 2.037 177.952 175.900 0.026 0.000 1.134 138 Y CA 1.973 60.103 58.100 0.051 0.000 1.133 138 Y CB -0.106 38.418 38.460 0.107 0.000 0.987 138 Y HN 0.325 nan 8.280 nan 0.000 0.502 139 D N 0.071 120.617 120.400 0.244 0.000 2.104 139 D HA -0.177 4.465 4.640 0.003 0.000 0.194 139 D C 2.018 178.300 176.300 -0.029 0.000 0.994 139 D CA 1.555 55.632 54.000 0.128 0.000 0.830 139 D CB -0.158 40.705 40.800 0.104 0.000 0.959 139 D HN 0.425 nan 8.370 nan 0.000 0.452 140 E N 0.235 120.408 120.200 -0.046 0.000 2.072 140 E HA -0.123 4.228 4.350 0.003 0.000 0.191 140 E C 2.227 178.740 176.600 -0.146 0.000 0.985 140 E CA 0.211 56.558 56.400 -0.088 0.000 0.801 140 E CB -0.409 29.241 29.700 -0.083 0.000 0.750 140 E HN 0.236 nan 8.360 nan 0.000 0.452 141 L N 0.607 121.718 121.223 -0.187 0.000 2.141 141 L HA -0.000 4.341 4.340 0.003 0.000 0.209 141 L C 2.072 178.755 176.870 -0.313 0.000 1.094 141 L CA 1.685 56.380 54.840 -0.241 0.000 0.763 141 L CB -0.452 41.455 42.059 -0.253 0.000 0.908 141 L HN 0.027 nan 8.230 nan 0.000 0.437 142 A N -0.575 121.990 122.820 -0.426 0.000 1.970 142 A HA -0.066 4.255 4.320 0.003 0.000 0.216 142 A C 2.228 179.573 177.584 -0.399 0.000 1.170 142 A CA 1.435 53.187 52.037 -0.475 0.000 0.645 142 A CB -0.693 18.027 19.000 -0.467 0.000 0.816 142 A HN 0.458 nan 8.150 nan 0.000 0.447 143 I N -0.186 120.230 120.570 -0.256 0.000 2.208 143 I HA -0.241 3.930 4.170 0.003 0.000 0.245 143 I C 2.288 178.281 176.117 -0.207 0.000 1.097 143 I CA 1.249 62.424 61.300 -0.208 0.000 1.363 143 I CB -0.264 37.658 38.000 -0.129 0.000 1.051 143 I HN 0.164 nan 8.210 nan 0.000 0.413 144 V N 0.963 120.764 119.914 -0.188 0.000 2.358 144 V HA -0.263 3.859 4.120 0.003 0.000 0.246 144 V C 2.241 178.248 176.094 -0.145 0.000 1.047 144 V CA 1.786 63.998 62.300 -0.147 0.000 1.035 144 V CB -0.398 31.349 31.823 -0.125 0.000 0.658 144 V HN 0.339 nan 8.190 nan 0.000 0.452 145 I N -0.565 119.896 120.570 -0.181 0.000 2.353 145 I HA -0.194 3.977 4.170 0.003 0.000 0.248 145 I C 2.518 178.525 176.117 -0.184 0.000 1.119 145 I CA 1.389 62.607 61.300 -0.137 0.000 1.417 145 I CB -0.328 37.611 38.000 -0.102 0.000 1.078 145 I HN 0.227 nan 8.210 nan 0.000 0.421 146 K N 0.831 120.998 120.400 -0.389 0.000 2.147 146 K HA -0.208 4.113 4.320 0.003 0.000 0.205 146 K C 2.148 178.637 176.600 -0.186 0.000 1.049 146 K CA 1.169 57.228 56.287 -0.380 0.000 0.936 146 K CB -0.039 32.127 32.500 -0.557 0.000 0.722 146 K HN 0.148 nan 8.250 nan 0.000 0.446 147 K N 0.992 121.295 120.400 -0.163 0.000 2.009 147 K HA -0.177 4.145 4.320 0.003 0.000 0.210 147 K C 1.650 178.216 176.600 -0.057 0.000 1.049 147 K CA 1.513 57.740 56.287 -0.100 0.000 0.929 147 K CB 0.153 32.598 32.500 -0.092 0.000 0.714 147 K HN 0.018 nan 8.250 nan 0.000 0.440 148 E N 0.233 120.404 120.200 -0.048 0.000 2.268 148 E HA -0.158 4.193 4.350 0.003 0.000 0.195 148 E C 1.892 178.508 176.600 0.027 0.000 0.995 148 E CA 1.020 57.416 56.400 -0.006 0.000 0.836 148 E CB -0.069 29.635 29.700 0.007 0.000 0.763 148 E HN 0.493 nan 8.360 nan 0.000 0.491 149 M N 0.316 119.936 119.600 0.033 0.000 2.193 149 M HA -0.093 4.388 4.480 0.003 0.000 0.265 149 M C 1.474 177.803 176.300 0.048 0.000 1.071 149 M CA 1.041 56.385 55.300 0.073 0.000 1.140 149 M CB -0.048 32.615 32.600 0.105 0.000 1.369 149 M HN -0.139 nan 8.290 nan 0.000 0.423 150 D N 0.913 121.323 120.400 0.017 0.000 2.144 150 D HA -0.151 4.490 4.640 0.003 0.000 0.199 150 D C 1.315 177.622 176.300 0.011 0.000 0.984 150 D CA 1.328 55.334 54.000 0.011 0.000 0.834 150 D CB -0.330 40.463 40.800 -0.012 0.000 0.955 150 D HN 0.297 nan 8.370 nan 0.000 0.465 151 D N -0.508 119.896 120.400 0.007 0.000 2.264 151 D HA 0.007 4.648 4.640 0.003 0.000 0.208 151 D C 1.569 177.879 176.300 0.016 0.000 0.966 151 D CA 0.912 54.916 54.000 0.007 0.000 0.864 151 D CB -0.055 40.745 40.800 -0.001 0.000 0.933 151 D HN 0.171 nan 8.370 nan 0.000 0.499 152 A N -0.082 122.755 122.820 0.027 0.000 2.251 152 A HA 0.517 4.839 4.320 0.003 0.000 0.209 152 A C 1.224 178.827 177.584 0.031 0.000 1.187 152 A CA 0.278 52.334 52.037 0.031 0.000 0.823 152 A CB -0.115 18.911 19.000 0.043 0.000 0.846 152 A HN 0.204 nan 8.150 nan 0.000 0.486 153 A N 0.000 122.838 122.820 0.031 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.055 52.037 0.030 0.000 0.836 153 A CB 0.000 19.020 19.000 0.033 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486