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 2flh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKEFNTQTE LSVRLEALWA VLSKDFITVV PKVLPHIVKD VQLIEGDGGV DATA SEQUENCE GTILIFNFLP EVSPSYQREE ITEFDESSHE IGLQVIEGGY LSQGLSYYKT DATA SEQUENCE TFKLSEIEED KTLVNVKISY DHXXXXXXXV TPTKTSQSTL MYLRRLERYL DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.188 176.300 -0.187 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 2 V N 2.576 122.339 119.914 -0.253 0.000 2.529 2 V HA 0.152 4.265 4.120 -0.011 0.000 0.292 2 V C 0.510 176.411 176.094 -0.322 0.000 1.028 2 V CA 0.287 62.378 62.300 -0.348 0.000 1.074 2 V CB 0.147 31.692 31.823 -0.463 0.000 0.958 2 V HN 0.631 nan 8.190 nan 0.000 0.481 3 K N 3.628 123.737 120.400 -0.485 0.000 2.258 3 K HA 0.677 4.991 4.320 -0.011 0.000 0.236 3 K C -0.577 175.826 176.600 -0.327 0.000 1.008 3 K CA -0.813 55.202 56.287 -0.453 0.000 0.869 3 K CB 2.210 34.340 32.500 -0.617 0.000 1.171 3 K HN 0.704 nan 8.250 nan 0.000 0.447 4 E N 0.977 121.156 120.200 -0.035 0.000 2.238 4 E HA 0.372 4.715 4.350 -0.011 0.000 0.267 4 E C -1.839 174.953 176.600 0.321 0.000 0.887 4 E CA -0.711 55.772 56.400 0.139 0.000 0.769 4 E CB 1.201 30.924 29.700 0.039 0.000 1.187 4 E HN 0.340 nan 8.360 nan 0.000 0.416 5 F N 3.881 123.934 119.950 0.172 0.000 2.536 5 F HA 0.476 4.997 4.527 -0.011 0.000 0.322 5 F C -1.121 174.691 175.800 0.020 0.000 1.144 5 F CA -0.624 57.430 58.000 0.090 0.000 0.924 5 F CB 1.125 40.148 39.000 0.037 0.000 1.181 5 F HN 0.327 nan 8.300 nan 0.000 0.438 6 N N 3.862 122.404 118.700 -0.262 0.000 2.314 6 N HA 0.478 5.211 4.740 -0.011 0.000 0.304 6 N C -0.998 174.373 175.510 -0.232 0.000 1.073 6 N CA -0.305 52.662 53.050 -0.137 0.000 0.822 6 N CB 2.351 40.772 38.487 -0.110 0.000 1.280 6 N HN 0.675 nan 8.380 nan 0.000 0.489 7 T N -0.195 114.346 114.554 -0.021 0.000 2.731 7 T HA 0.477 4.820 4.350 -0.011 0.000 0.300 7 T C -1.900 172.826 174.700 0.043 0.000 1.283 7 T CA -0.490 61.619 62.100 0.016 0.000 1.005 7 T CB 1.648 70.609 68.868 0.155 0.000 1.420 7 T HN 0.657 nan 8.240 nan 0.000 0.503 8 Q N -0.053 119.779 119.800 0.053 0.000 2.575 8 Q HA 0.683 5.017 4.340 -0.011 0.000 0.290 8 Q C -1.714 174.325 176.000 0.064 0.000 0.963 8 Q CA -0.970 54.869 55.803 0.059 0.000 0.783 8 Q CB 1.816 30.576 28.738 0.036 0.000 1.467 8 Q HN 0.626 nan 8.270 nan 0.000 0.402 9 T N -0.411 114.184 114.554 0.068 0.000 2.932 9 T HA 0.316 4.659 4.350 -0.011 0.000 0.318 9 T C -1.937 172.792 174.700 0.048 0.000 1.265 9 T CA -0.482 61.653 62.100 0.058 0.000 1.036 9 T CB 2.092 71.002 68.868 0.070 0.000 1.209 9 T HN 0.642 nan 8.240 nan 0.000 0.484 10 E N 3.825 124.046 120.200 0.035 0.000 2.156 10 E HA 0.603 4.946 4.350 -0.011 0.000 0.279 10 E C -0.999 175.615 176.600 0.024 0.000 0.965 10 E CA -0.614 55.802 56.400 0.027 0.000 0.789 10 E CB 0.744 30.456 29.700 0.019 0.000 1.098 10 E HN 0.512 nan 8.360 nan 0.000 0.397 11 L N 2.899 124.134 121.223 0.021 0.000 2.334 11 L HA 0.348 4.681 4.340 -0.011 0.000 0.276 11 L C 0.089 176.966 176.870 0.012 0.000 1.014 11 L CA -0.886 53.964 54.840 0.016 0.000 0.815 11 L CB 2.063 44.130 42.059 0.013 0.000 1.268 11 L HN 0.480 nan 8.230 nan 0.000 0.428 12 S N 2.548 118.255 115.700 0.012 0.000 4.120 12 S HA 0.342 4.805 4.470 -0.011 0.000 0.196 12 S C -0.210 174.396 174.600 0.011 0.000 1.447 12 S CA -0.459 57.748 58.200 0.010 0.000 0.939 12 S CB -0.565 62.641 63.200 0.011 0.000 1.496 12 S HN 0.407 nan 8.310 nan 0.000 0.460 13 V N -0.767 119.152 119.914 0.010 0.000 3.147 13 V HA 0.601 4.714 4.120 -0.011 0.000 0.306 13 V C -0.632 175.467 176.094 0.007 0.000 1.209 13 V CA -1.712 60.596 62.300 0.012 0.000 1.023 13 V CB 1.473 33.307 31.823 0.018 0.000 1.059 13 V HN 0.326 nan 8.190 nan 0.000 0.435 14 R N 1.243 121.749 120.500 0.010 0.000 2.543 14 R HA 0.337 4.670 4.340 -0.011 0.000 0.277 14 R C 1.083 177.381 176.300 -0.002 0.000 1.074 14 R CA -0.139 55.963 56.100 0.003 0.000 1.076 14 R CB 1.071 31.378 30.300 0.011 0.000 0.993 14 R HN 0.883 nan 8.270 nan 0.000 0.459 15 L N 2.238 123.440 121.223 -0.036 0.000 1.990 15 L HA -0.259 4.075 4.340 -0.011 0.000 0.213 15 L C 1.993 178.839 176.870 -0.039 0.000 1.072 15 L CA 1.813 56.601 54.840 -0.087 0.000 0.755 15 L CB -0.052 41.889 42.059 -0.197 0.000 0.889 15 L HN 0.594 nan 8.230 nan 0.000 0.432 16 E N -0.140 120.055 120.200 -0.007 0.000 2.150 16 E HA -0.173 4.170 4.350 -0.011 0.000 0.193 16 E C 2.150 178.831 176.600 0.135 0.000 0.985 16 E CA 1.182 57.639 56.400 0.093 0.000 0.814 16 E CB -0.268 29.485 29.700 0.087 0.000 0.752 16 E HN 0.679 nan 8.360 nan 0.000 0.466 17 A N 0.980 123.850 122.820 0.084 0.000 1.898 17 A HA -0.124 4.189 4.320 -0.011 0.000 0.216 17 A C 2.219 179.849 177.584 0.076 0.000 1.181 17 A CA 1.023 53.106 52.037 0.078 0.000 0.620 17 A CB -0.506 18.530 19.000 0.060 0.000 0.819 17 A HN 0.241 nan 8.150 nan 0.000 0.442 18 L N -0.944 120.322 121.223 0.071 0.000 2.056 18 L HA -0.102 4.231 4.340 -0.011 0.000 0.207 18 L C 2.254 179.186 176.870 0.102 0.000 1.078 18 L CA 1.891 56.763 54.840 0.053 0.000 0.749 18 L CB -0.704 41.378 42.059 0.038 0.000 0.901 18 L HN 0.689 nan 8.230 nan 0.000 0.433 19 W N 0.265 121.543 121.300 -0.038 0.000 2.338 19 W HA -0.281 4.373 4.660 -0.009 0.000 0.304 19 W C 2.153 178.702 176.519 0.049 0.000 1.212 19 W CA 1.789 59.135 57.345 0.002 0.000 1.264 19 W CB -0.121 29.358 29.460 0.032 0.000 1.142 19 W HN 0.360 nan 8.180 nan 0.000 0.512 20 A N 0.194 123.017 122.820 0.005 0.000 1.877 20 A HA -0.220 4.093 4.320 -0.011 0.000 0.216 20 A C 2.050 179.567 177.584 -0.112 0.000 1.186 20 A CA 2.144 54.128 52.037 -0.088 0.000 0.620 20 A CB -1.359 17.657 19.000 0.026 0.000 0.822 20 A HN 0.221 nan 8.150 nan 0.000 0.443 21 V N -0.706 119.173 119.914 -0.060 0.000 2.453 21 V HA -0.123 3.991 4.120 -0.011 0.000 0.247 21 V C 2.322 178.404 176.094 -0.021 0.000 1.048 21 V CA 2.040 64.307 62.300 -0.056 0.000 1.049 21 V CB -0.233 31.538 31.823 -0.085 0.000 0.672 21 V HN 0.520 nan 8.190 nan 0.000 0.457 22 L N 0.814 121.976 121.223 -0.101 0.000 2.056 22 L HA -0.089 4.245 4.340 -0.011 0.000 0.207 22 L C 2.615 179.415 176.870 -0.116 0.000 1.078 22 L CA 2.775 57.524 54.840 -0.152 0.000 0.749 22 L CB -0.484 41.440 42.059 -0.225 0.000 0.901 22 L HN 0.590 nan 8.230 nan 0.000 0.433 23 S N -3.020 112.500 115.700 -0.300 0.000 2.492 23 S HA 0.124 4.587 4.470 -0.011 0.000 0.218 23 S C 1.600 176.278 174.600 0.130 0.000 1.016 23 S CA -0.082 57.913 58.200 -0.342 0.000 0.916 23 S CB 0.164 62.485 63.200 -1.465 0.000 0.791 23 S HN 0.328 nan 8.310 nan 0.000 0.513 24 K N 0.274 120.694 120.400 0.032 0.000 2.711 24 K HA 0.264 4.577 4.320 -0.011 0.000 0.197 24 K C -0.207 176.182 176.600 -0.352 0.000 1.535 24 K CA 0.498 56.722 56.287 -0.105 0.000 1.170 24 K CB -0.193 32.252 32.500 -0.092 0.000 1.596 24 K HN 0.198 nan 8.250 nan 0.000 0.584 25 D N 1.177 121.438 120.400 -0.231 0.000 2.388 25 D HA 0.079 4.713 4.640 -0.011 0.000 0.221 25 D C 1.029 177.181 176.300 -0.248 0.000 1.133 25 D CA -0.110 53.743 54.000 -0.244 0.000 0.831 25 D CB -0.168 40.565 40.800 -0.111 0.000 0.962 25 D HN 0.159 nan 8.370 nan 0.000 0.502 26 F N -0.905 119.000 119.950 -0.076 0.000 2.661 26 F HA 0.232 4.752 4.527 -0.011 0.000 0.298 26 F C 1.730 177.501 175.800 -0.048 0.000 1.137 26 F CA -0.109 57.861 58.000 -0.051 0.000 1.454 26 F CB -0.656 38.356 39.000 0.021 0.000 1.103 26 F HN -0.124 nan 8.300 nan 0.000 0.577 27 I N 1.414 121.793 120.570 -0.319 0.000 2.226 27 I HA -0.249 3.914 4.170 -0.011 0.000 0.245 27 I C 2.669 178.753 176.117 -0.055 0.000 1.100 27 I CA 1.990 63.199 61.300 -0.152 0.000 1.374 27 I CB -0.655 37.181 38.000 -0.273 0.000 1.057 27 I HN 0.400 nan 8.210 nan 0.000 0.413 28 T N -2.291 112.225 114.554 -0.063 0.000 3.067 28 T HA 0.040 4.383 4.350 -0.011 0.000 0.261 28 T C 1.652 176.364 174.700 0.020 0.000 1.110 28 T CA 0.467 62.561 62.100 -0.011 0.000 1.113 28 T CB -0.277 68.592 68.868 0.001 0.000 0.917 28 T HN 0.110 nan 8.240 nan 0.000 0.499 29 V N 1.149 121.055 119.914 -0.013 0.000 2.446 29 V HA -0.033 4.080 4.120 -0.011 0.000 0.244 29 V C 2.867 178.993 176.094 0.053 0.000 1.039 29 V CA 0.857 63.105 62.300 -0.087 0.000 1.045 29 V CB -0.512 31.102 31.823 -0.347 0.000 0.681 29 V HN 0.349 nan 8.190 nan 0.000 0.459 30 V N 0.748 120.753 119.914 0.152 0.000 2.252 30 V HA -0.182 3.931 4.120 -0.011 0.000 0.249 30 V C 0.076 176.258 176.094 0.146 0.000 1.056 30 V CA 2.686 65.108 62.300 0.202 0.000 1.022 30 V CB -1.901 30.065 31.823 0.240 0.000 0.641 30 V HN 0.513 nan 8.190 nan 0.000 0.445 31 P HA -0.100 nan 4.420 nan 0.000 0.221 31 P C 1.526 178.889 177.300 0.104 0.000 1.150 31 P CA 1.265 64.421 63.100 0.094 0.000 0.800 31 P CB -0.034 31.706 31.700 0.068 0.000 0.787 32 K N -0.394 120.077 120.400 0.118 0.000 2.103 32 K HA -0.042 4.271 4.320 -0.011 0.000 0.204 32 K C 1.780 178.482 176.600 0.170 0.000 1.052 32 K CA 1.588 57.962 56.287 0.146 0.000 0.945 32 K CB -0.438 32.177 32.500 0.191 0.000 0.722 32 K HN 0.131 nan 8.250 nan 0.000 0.443 33 V N -1.722 118.298 119.914 0.178 0.000 3.354 33 V HA 0.148 4.261 4.120 -0.011 0.000 0.258 33 V C 0.848 177.074 176.094 0.221 0.000 1.159 33 V CA 0.491 62.912 62.300 0.202 0.000 1.125 33 V CB -0.162 31.779 31.823 0.196 0.000 0.774 33 V HN 0.073 nan 8.190 nan 0.000 0.464 34 L N 1.838 123.162 121.223 0.167 0.000 2.999 34 L HA 0.410 4.743 4.340 -0.011 0.000 0.263 34 L C -1.566 175.284 176.870 -0.034 0.000 1.320 34 L CA -1.023 53.845 54.840 0.046 0.000 0.913 34 L CB 1.089 43.118 42.059 -0.049 0.000 1.296 34 L HN 0.124 nan 8.230 nan 0.000 0.546 35 P HA -0.155 nan 4.420 nan 0.000 0.230 35 P C 1.081 178.441 177.300 0.099 0.000 1.158 35 P CA 1.175 64.341 63.100 0.109 0.000 0.769 35 P CB -0.093 31.690 31.700 0.137 0.000 0.807 36 H N -1.593 117.507 119.070 0.050 0.000 2.551 36 H HA 0.199 4.748 4.556 -0.011 0.000 0.266 36 H C 1.405 176.744 175.328 0.018 0.000 0.977 36 H CA 0.301 56.367 56.048 0.030 0.000 1.163 36 H CB -0.212 29.561 29.762 0.018 0.000 1.381 36 H HN 0.177 nan 8.280 nan 0.000 0.581 37 I N 0.361 120.720 120.570 -0.351 0.000 3.746 37 I HA 0.077 4.240 4.170 -0.011 0.000 0.262 37 I C 0.058 176.184 176.117 0.014 0.000 1.153 37 I CA 0.104 61.244 61.300 -0.266 0.000 1.395 37 I CB 0.715 38.450 38.000 -0.442 0.000 1.589 37 I HN -0.068 nan 8.210 nan 0.000 0.441 38 V N 2.954 122.903 119.914 0.058 0.000 2.370 38 V HA 0.194 4.307 4.120 -0.011 0.000 0.279 38 V C 1.036 177.201 176.094 0.118 0.000 1.029 38 V CA -0.256 62.165 62.300 0.201 0.000 0.870 38 V CB 1.751 33.700 31.823 0.210 0.000 0.984 38 V HN 0.259 nan 8.190 nan 0.000 0.451 39 K N 3.202 123.669 120.400 0.111 0.000 2.044 39 K HA 0.014 4.327 4.320 -0.011 0.000 0.204 39 K C 0.213 176.832 176.600 0.031 0.000 1.049 39 K CA 1.587 57.910 56.287 0.061 0.000 0.945 39 K CB 0.374 32.905 32.500 0.052 0.000 0.724 39 K HN 1.000 nan 8.250 nan 0.000 0.440 40 D N -2.185 118.218 120.400 0.005 0.000 2.653 40 D HA 0.252 4.885 4.640 -0.011 0.000 0.258 40 D C -1.476 174.760 176.300 -0.106 0.000 1.252 40 D CA -0.910 53.068 54.000 -0.036 0.000 0.777 40 D CB 1.745 42.515 40.800 -0.050 0.000 1.339 40 D HN -0.159 nan 8.370 nan 0.000 0.422 41 V N 0.638 120.455 119.914 -0.162 0.000 2.540 41 V HA 0.546 4.659 4.120 -0.011 0.000 0.302 41 V C -0.767 175.176 176.094 -0.251 0.000 1.035 41 V CA -0.731 61.366 62.300 -0.337 0.000 0.873 41 V CB 1.449 33.035 31.823 -0.396 0.000 0.992 41 V HN 0.494 nan 8.190 nan 0.000 0.428 42 Q N 3.220 122.859 119.800 -0.268 0.000 2.316 42 Q HA 0.526 4.859 4.340 -0.011 0.000 0.264 42 Q C -0.840 175.059 176.000 -0.169 0.000 0.987 42 Q CA -0.899 54.793 55.803 -0.184 0.000 0.852 42 Q CB 2.857 31.501 28.738 -0.157 0.000 1.287 42 Q HN 0.662 nan 8.270 nan 0.000 0.448 43 L N 3.754 124.900 121.223 -0.129 0.000 2.315 43 L HA 0.128 4.461 4.340 -0.011 0.000 0.283 43 L C 0.329 177.151 176.870 -0.080 0.000 1.089 43 L CA 0.342 55.125 54.840 -0.095 0.000 0.833 43 L CB 0.192 42.193 42.059 -0.096 0.000 1.170 43 L HN 0.608 nan 8.230 nan 0.000 0.442 44 I N 2.802 123.334 120.570 -0.064 0.000 3.039 44 I HA 0.253 4.417 4.170 -0.011 0.000 0.270 44 I C 0.642 176.734 176.117 -0.042 0.000 1.150 44 I CA 0.595 61.861 61.300 -0.056 0.000 1.448 44 I CB -0.580 37.391 38.000 -0.049 0.000 1.197 44 I HN 0.724 nan 8.210 nan 0.000 0.450 45 E N 0.161 120.342 120.200 -0.032 0.000 2.392 45 E HA 0.469 4.812 4.350 -0.011 0.000 0.279 45 E C -0.525 176.061 176.600 -0.024 0.000 0.964 45 E CA -0.008 56.377 56.400 -0.025 0.000 0.777 45 E CB 2.443 32.133 29.700 -0.016 0.000 1.249 45 E HN 0.233 nan 8.360 nan 0.000 0.449 46 G N 2.452 111.235 108.800 -0.029 0.000 2.757 46 G HA2 -0.145 3.808 3.960 -0.011 0.000 0.638 46 G HA3 -0.145 3.808 3.960 -0.011 0.000 0.638 46 G C -0.341 174.529 174.900 -0.049 0.000 1.344 46 G CA 0.050 45.130 45.100 -0.035 0.000 0.855 46 G HN 0.741 nan 8.290 nan 0.000 0.537 47 D N -0.331 120.031 120.400 -0.064 0.000 2.620 47 D HA 0.539 5.172 4.640 -0.011 0.000 0.260 47 D C 0.960 177.196 176.300 -0.108 0.000 1.367 47 D CA 1.033 54.986 54.000 -0.078 0.000 0.805 47 D CB 0.233 40.992 40.800 -0.070 0.000 1.096 47 D HN 2.350 nan 8.370 nan 0.000 0.488 48 G N -0.567 108.164 108.800 -0.115 0.000 2.617 48 G HA2 0.444 4.397 3.960 -0.011 0.000 0.686 48 G HA3 0.444 4.397 3.960 -0.011 0.000 0.686 48 G C 0.313 175.013 174.900 -0.333 0.000 1.214 48 G CA -0.152 44.839 45.100 -0.182 0.000 0.796 48 G HN 1.142 nan 8.290 nan 0.000 0.654 49 G N -1.268 107.162 108.800 -0.617 0.000 2.750 49 G HA2 0.194 4.147 3.960 -0.011 0.000 0.228 49 G HA3 0.194 4.147 3.960 -0.011 0.000 0.228 49 G C 0.413 175.188 174.900 -0.208 0.000 1.367 49 G CA 0.213 44.841 45.100 -0.788 0.000 0.871 49 G HN 2.076 nan 8.290 nan 0.000 0.560 50 V N 1.337 121.207 119.914 -0.074 0.000 2.694 50 V HA 0.380 4.493 4.120 -0.011 0.000 0.306 50 V C 2.025 178.125 176.094 0.011 0.000 1.054 50 V CA 2.220 64.546 62.300 0.043 0.000 1.161 50 V CB 0.340 32.214 31.823 0.086 0.000 0.916 50 V HN 2.843 nan 8.190 nan 0.000 0.490 51 G N 3.433 112.254 108.800 0.035 0.000 2.176 51 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.253 51 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.253 51 G C 0.320 175.231 174.900 0.019 0.000 0.979 51 G CA 0.112 45.228 45.100 0.025 0.000 0.641 51 G HN 0.784 nan 8.290 nan 0.000 0.530 52 T N 1.413 115.979 114.554 0.019 0.000 2.916 52 T HA 0.504 4.848 4.350 -0.011 0.000 0.303 52 T C 0.630 175.357 174.700 0.045 0.000 1.025 52 T CA 0.494 62.608 62.100 0.022 0.000 1.142 52 T CB 1.126 70.012 68.868 0.031 0.000 0.947 52 T HN 0.348 nan 8.240 nan 0.000 0.544 53 I N 3.738 124.326 120.570 0.030 0.000 2.433 53 I HA 0.461 4.624 4.170 -0.011 0.000 0.292 53 I C -0.458 175.670 176.117 0.018 0.000 1.001 53 I CA -0.842 60.478 61.300 0.034 0.000 1.119 53 I CB 1.504 39.516 38.000 0.020 0.000 1.289 53 I HN 0.325 nan 8.210 nan 0.000 0.438 54 L N 6.514 127.755 121.223 0.030 0.000 2.362 54 L HA 0.617 4.950 4.340 -0.011 0.000 0.271 54 L C -0.653 176.183 176.870 -0.056 0.000 1.002 54 L CA -0.668 54.143 54.840 -0.048 0.000 0.818 54 L CB 2.491 44.513 42.059 -0.061 0.000 1.298 54 L HN 0.435 nan 8.230 nan 0.000 0.420 55 I N 1.882 122.351 120.570 -0.168 0.000 2.378 55 I HA 0.329 4.492 4.170 -0.011 0.000 0.291 55 I C -1.033 174.890 176.117 -0.323 0.000 0.992 55 I CA -0.312 60.910 61.300 -0.130 0.000 1.154 55 I CB 1.487 39.407 38.000 -0.134 0.000 1.315 55 I HN 0.338 nan 8.210 nan 0.000 0.448 56 F N 4.901 124.734 119.950 -0.194 0.000 2.361 56 F HA 0.341 4.863 4.527 -0.009 0.000 0.364 56 F C 0.545 176.008 175.800 -0.561 0.000 1.120 56 F CA -0.656 57.152 58.000 -0.320 0.000 1.102 56 F CB 0.517 39.309 39.000 -0.347 0.000 1.183 56 F HN 0.378 nan 8.300 nan 0.000 0.476 57 N N 3.889 122.436 118.700 -0.255 0.000 2.434 57 N HA 0.263 4.996 4.740 -0.011 0.000 0.272 57 N C -0.634 174.777 175.510 -0.165 0.000 1.040 57 N CA -0.188 52.721 53.050 -0.234 0.000 0.956 57 N CB 0.975 39.398 38.487 -0.108 0.000 1.108 57 N HN 0.210 nan 8.380 nan 0.000 0.481 58 F N 0.960 120.950 119.950 0.066 0.000 2.368 58 F HA 0.396 4.917 4.527 -0.010 0.000 0.315 58 F C 1.282 177.091 175.800 0.014 0.000 1.145 58 F CA -0.871 57.140 58.000 0.018 0.000 1.095 58 F CB 0.323 39.314 39.000 -0.015 0.000 1.286 58 F HN 0.083 nan 8.300 nan 0.000 0.530 59 L N 2.833 124.188 121.223 0.220 0.000 2.483 59 L HA 0.045 4.378 4.340 -0.011 0.000 0.275 59 L C -1.205 175.730 176.870 0.108 0.000 1.220 59 L CA -1.354 53.556 54.840 0.117 0.000 0.833 59 L CB 0.000 42.106 42.059 0.077 0.000 1.102 59 L HN 0.391 nan 8.230 nan 0.000 0.490 60 P HA -0.172 nan 4.420 nan 0.000 0.217 60 P C 0.872 178.205 177.300 0.056 0.000 1.148 60 P CA 1.108 64.245 63.100 0.063 0.000 0.828 60 P CB 0.200 31.927 31.700 0.045 0.000 0.783 61 E N -0.711 119.516 120.200 0.046 0.000 2.478 61 E HA 0.011 4.354 4.350 -0.011 0.000 0.198 61 E C 0.397 177.013 176.600 0.026 0.000 1.046 61 E CA 0.122 56.541 56.400 0.032 0.000 0.870 61 E CB -0.543 29.171 29.700 0.025 0.000 0.818 61 E HN 0.131 nan 8.360 nan 0.000 0.527 62 V N 1.533 121.472 119.914 0.040 0.000 2.439 62 V HA 0.285 4.399 4.120 -0.011 0.000 0.282 62 V C 0.118 176.239 176.094 0.045 0.000 1.039 62 V CA -0.610 61.698 62.300 0.013 0.000 0.913 62 V CB 1.588 33.406 31.823 -0.010 0.000 0.983 62 V HN 0.060 nan 8.190 nan 0.000 0.460 63 S N 5.333 121.036 115.700 0.006 0.000 2.532 63 S HA 0.705 5.168 4.470 -0.011 0.000 0.299 63 S C -2.433 172.156 174.600 -0.018 0.000 1.105 63 S CA -1.283 56.928 58.200 0.019 0.000 1.018 63 S CB 1.682 64.892 63.200 0.017 0.000 1.021 63 S HN 0.671 nan 8.310 nan 0.000 0.483 64 P HA 0.218 nan 4.420 nan 0.000 0.272 64 P C 0.666 178.039 177.300 0.123 0.000 1.230 64 P CA -0.513 62.580 63.100 -0.012 0.000 0.788 64 P CB 0.802 32.419 31.700 -0.138 0.000 0.949 65 S N 0.151 115.939 115.700 0.146 0.000 2.593 65 S HA 0.079 4.543 4.470 -0.011 0.000 0.217 65 S C 0.441 175.180 174.600 0.232 0.000 0.966 65 S CA -0.084 58.270 58.200 0.257 0.000 0.914 65 S CB -1.002 62.326 63.200 0.213 0.000 0.776 65 S HN 0.643 nan 8.310 nan 0.000 0.523 66 Y N -1.289 118.982 120.300 -0.049 0.000 2.725 66 Y HA 0.706 5.251 4.550 -0.009 0.000 0.333 66 Y C -1.206 174.523 175.900 -0.284 0.000 1.242 66 Y CA -1.402 56.434 58.100 -0.440 0.000 1.059 66 Y CB 0.802 39.109 38.460 -0.255 0.000 1.306 66 Y HN 0.085 nan 8.280 nan 0.000 0.454 67 Q N 2.368 122.008 119.800 -0.267 0.000 2.289 67 Q HA 0.442 4.776 4.340 -0.011 0.000 0.270 67 Q C -1.804 174.280 176.000 0.140 0.000 1.038 67 Q CA -0.948 54.794 55.803 -0.101 0.000 0.812 67 Q CB 2.382 31.068 28.738 -0.086 0.000 1.300 67 Q HN 0.913 nan 8.270 nan 0.000 0.427 68 R N 2.985 123.578 120.500 0.154 0.000 2.294 68 R HA 0.377 4.710 4.340 -0.011 0.000 0.319 68 R C -1.008 175.364 176.300 0.119 0.000 0.984 68 R CA -0.030 56.167 56.100 0.162 0.000 0.861 68 R CB 1.155 31.547 30.300 0.153 0.000 1.104 68 R HN 0.675 nan 8.270 nan 0.000 0.451 69 E N 2.307 122.601 120.200 0.157 0.000 2.312 69 E HA 0.180 4.524 4.350 -0.011 0.000 0.267 69 E C -1.422 175.245 176.600 0.112 0.000 0.894 69 E CA -0.793 55.686 56.400 0.130 0.000 0.773 69 E CB 2.714 32.521 29.700 0.177 0.000 1.241 69 E HN 0.506 nan 8.360 nan 0.000 0.432 70 E N 2.560 122.810 120.200 0.084 0.000 2.210 70 E HA 0.314 4.657 4.350 -0.011 0.000 0.266 70 E C -0.916 175.740 176.600 0.093 0.000 0.883 70 E CA -0.624 55.823 56.400 0.078 0.000 0.761 70 E CB 1.182 30.915 29.700 0.055 0.000 1.156 70 E HN 0.423 nan 8.360 nan 0.000 0.412 71 I N 4.722 125.358 120.570 0.109 0.000 2.494 71 I HA 0.013 4.176 4.170 -0.011 0.000 0.289 71 I C 1.296 177.493 176.117 0.133 0.000 1.106 71 I CA 0.263 61.650 61.300 0.146 0.000 1.369 71 I CB 0.711 38.822 38.000 0.184 0.000 1.410 71 I HN 0.694 nan 8.210 nan 0.000 0.523 72 T N 0.985 115.620 114.554 0.135 0.000 3.015 72 T HA 0.118 4.461 4.350 -0.011 0.000 0.250 72 T C 0.376 175.161 174.700 0.141 0.000 1.057 72 T CA -0.102 62.068 62.100 0.116 0.000 1.066 72 T CB 0.230 69.152 68.868 0.089 0.000 0.959 72 T HN 0.553 nan 8.240 nan 0.000 0.488 73 E N 0.019 120.330 120.200 0.184 0.000 2.292 73 E HA 0.600 4.944 4.350 -0.011 0.000 0.272 73 E C -2.083 174.711 176.600 0.323 0.000 0.881 73 E CA -1.061 55.462 56.400 0.204 0.000 0.754 73 E CB 1.690 31.481 29.700 0.152 0.000 1.201 73 E HN 0.173 nan 8.360 nan 0.000 0.425 74 F N 3.054 123.093 119.950 0.147 0.000 2.689 74 F HA 0.397 4.918 4.527 -0.011 0.000 0.332 74 F C -1.857 174.051 175.800 0.181 0.000 1.209 74 F CA -0.566 57.559 58.000 0.207 0.000 1.028 74 F CB 1.784 40.890 39.000 0.177 0.000 1.291 74 F HN 0.559 nan 8.300 nan 0.000 0.500 75 D N 4.059 124.492 120.400 0.056 0.000 2.575 75 D HA 0.221 4.854 4.640 -0.011 0.000 0.250 75 D C 0.543 176.727 176.300 -0.193 0.000 1.279 75 D CA -0.161 53.852 54.000 0.021 0.000 0.925 75 D CB 1.600 42.388 40.800 -0.021 0.000 1.261 75 D HN 0.605 nan 8.370 nan 0.000 0.567 76 E N 1.577 121.744 120.200 -0.054 0.000 2.077 76 E HA -0.170 4.173 4.350 -0.011 0.000 0.193 76 E C 1.667 177.868 176.600 -0.665 0.000 0.989 76 E CA 1.746 58.004 56.400 -0.237 0.000 0.800 76 E CB 0.201 29.969 29.700 0.113 0.000 0.746 76 E HN 0.445 nan 8.360 nan 0.000 0.452 77 S N -0.694 114.781 115.700 -0.375 0.000 2.423 77 S HA -0.117 4.347 4.470 -0.011 0.000 0.231 77 S C 1.920 176.218 174.600 -0.502 0.000 1.014 77 S CA 1.085 59.051 58.200 -0.391 0.000 0.965 77 S CB -0.273 62.822 63.200 -0.176 0.000 0.785 77 S HN 0.261 nan 8.310 nan 0.000 0.495 78 S N -0.402 115.028 115.700 -0.451 0.000 2.540 78 S HA 0.235 4.698 4.470 -0.011 0.000 0.218 78 S C -0.040 174.324 174.600 -0.393 0.000 0.977 78 S CA -0.165 57.842 58.200 -0.321 0.000 0.918 78 S CB -0.843 62.261 63.200 -0.161 0.000 0.806 78 S HN 0.640 nan 8.310 nan 0.000 0.496 79 H N 0.905 119.573 119.070 -0.671 0.000 2.677 79 H HA -0.134 4.415 4.556 -0.012 0.000 0.321 79 H C -0.180 174.818 175.328 -0.549 0.000 1.171 79 H CA 1.130 56.455 56.048 -1.205 0.000 1.139 79 H CB -1.630 27.589 29.762 -0.904 0.000 1.515 79 H HN 0.728 nan 8.280 nan 0.000 0.423 80 E N 0.925 120.971 120.200 -0.256 0.000 2.210 80 E HA 0.664 5.007 4.350 -0.011 0.000 0.266 80 E C -0.865 175.857 176.600 0.202 0.000 0.883 80 E CA -1.099 55.343 56.400 0.070 0.000 0.761 80 E CB 1.681 31.394 29.700 0.022 0.000 1.156 80 E HN 0.360 nan 8.360 nan 0.000 0.412 81 I N 3.098 123.848 120.570 0.300 0.000 2.607 81 I HA 0.621 4.784 4.170 -0.011 0.000 0.290 81 I C -1.030 175.270 176.117 0.304 0.000 1.129 81 I CA -0.502 60.956 61.300 0.262 0.000 1.042 81 I CB 1.699 39.805 38.000 0.177 0.000 1.242 81 I HN 0.629 nan 8.210 nan 0.000 0.421 82 G N 7.419 116.363 108.800 0.240 0.000 2.530 82 G HA2 0.703 4.656 3.960 -0.011 0.000 0.316 82 G HA3 0.703 4.656 3.960 -0.011 0.000 0.316 82 G C -1.801 173.201 174.900 0.170 0.000 1.298 82 G CA -0.463 44.745 45.100 0.180 0.000 0.948 82 G HN 0.433 nan 8.290 nan 0.000 0.486 83 L N 1.196 122.502 121.223 0.137 0.000 2.381 83 L HA 0.483 4.816 4.340 -0.011 0.000 0.274 83 L C 0.038 176.940 176.870 0.054 0.000 0.988 83 L CA -0.501 54.406 54.840 0.111 0.000 0.824 83 L CB 2.376 44.511 42.059 0.126 0.000 1.263 83 L HN 0.577 nan 8.230 nan 0.000 0.410 84 Q N 2.163 121.981 119.800 0.030 0.000 2.271 84 Q HA 0.563 4.896 4.340 -0.011 0.000 0.258 84 Q C -1.166 174.831 176.000 -0.005 0.000 0.936 84 Q CA -0.772 55.009 55.803 -0.035 0.000 0.909 84 Q CB 1.930 30.617 28.738 -0.085 0.000 1.253 84 Q HN 0.473 nan 8.270 nan 0.000 0.440 85 V N 6.819 126.738 119.914 0.007 0.000 2.470 85 V HA 0.041 4.154 4.120 -0.011 0.000 0.276 85 V C 1.006 177.087 176.094 -0.021 0.000 1.040 85 V CA 0.392 62.696 62.300 0.006 0.000 1.008 85 V CB 0.452 32.285 31.823 0.016 0.000 0.990 85 V HN 0.842 nan 8.190 nan 0.000 0.477 86 I N 0.962 121.533 120.570 0.003 0.000 4.181 86 I HA 0.548 4.711 4.170 -0.011 0.000 0.331 86 I C 0.563 176.694 176.117 0.024 0.000 1.312 86 I CA 0.290 61.595 61.300 0.009 0.000 1.146 86 I CB 0.559 38.572 38.000 0.022 0.000 1.074 86 I HN 0.623 nan 8.210 nan 0.000 0.402 87 E N 0.992 121.207 120.200 0.025 0.000 2.375 87 E HA 0.471 4.814 4.350 -0.011 0.000 0.280 87 E C 0.045 176.603 176.600 -0.070 0.000 0.972 87 E CA -0.068 56.348 56.400 0.027 0.000 0.782 87 E CB 1.956 31.731 29.700 0.124 0.000 1.229 87 E HN 0.338 nan 8.360 nan 0.000 0.439 88 G N 1.977 110.672 108.800 -0.175 0.000 2.569 88 G HA2 -0.053 3.900 3.960 -0.011 0.000 0.259 88 G HA3 -0.053 3.900 3.960 -0.011 0.000 0.259 88 G C 0.779 175.540 174.900 -0.232 0.000 1.263 88 G CA 0.284 45.163 45.100 -0.369 0.000 0.928 88 G HN 1.680 nan 8.290 nan 0.000 0.572 89 G N -1.601 107.059 108.800 -0.234 0.000 2.627 89 G HA2 -0.188 3.765 3.960 -0.011 0.000 0.312 89 G HA3 -0.188 3.765 3.960 -0.011 0.000 0.312 89 G C 0.913 175.676 174.900 -0.229 0.000 1.299 89 G CA 1.743 46.693 45.100 -0.249 0.000 0.989 89 G HN 1.793 nan 8.290 nan 0.000 0.547 90 Y N 0.683 120.843 120.300 -0.232 0.000 2.403 90 Y HA 0.091 4.635 4.550 -0.010 0.000 0.291 90 Y C 2.930 178.734 175.900 -0.159 0.000 1.143 90 Y CA 1.263 59.207 58.100 -0.260 0.000 1.257 90 Y CB -0.600 37.566 38.460 -0.491 0.000 0.984 90 Y HN 0.327 nan 8.280 nan 0.000 0.550 91 L N -1.255 119.973 121.223 0.009 0.000 2.265 91 L HA -0.176 4.157 4.340 -0.011 0.000 0.215 91 L C 1.817 178.687 176.870 -0.001 0.000 1.117 91 L CA 1.213 56.059 54.840 0.011 0.000 0.782 91 L CB -0.484 41.574 42.059 -0.002 0.000 0.914 91 L HN 0.060 nan 8.230 nan 0.000 0.441 92 S N -1.058 114.626 115.700 -0.027 0.000 2.593 92 S HA 0.023 4.486 4.470 -0.011 0.000 0.217 92 S C 1.206 175.805 174.600 -0.001 0.000 0.966 92 S CA 0.282 58.467 58.200 -0.027 0.000 0.914 92 S CB 0.128 63.286 63.200 -0.070 0.000 0.776 92 S HN 0.472 nan 8.310 nan 0.000 0.523 93 Q N -0.100 119.713 119.800 0.021 0.000 2.135 93 Q HA 0.361 4.694 4.340 -0.011 0.000 0.231 93 Q C 0.923 176.956 176.000 0.056 0.000 0.817 93 Q CA 0.059 55.882 55.803 0.034 0.000 1.073 93 Q CB 1.168 29.935 28.738 0.047 0.000 1.176 93 Q HN 0.487 nan 8.270 nan 0.000 0.478 94 G N 0.190 109.030 108.800 0.066 0.000 2.201 94 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.212 94 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.212 94 G C -0.038 174.941 174.900 0.132 0.000 0.994 94 G CA -0.612 44.555 45.100 0.111 0.000 0.644 94 G HN 0.198 nan 8.290 nan 0.000 0.508 95 L N 2.075 123.325 121.223 0.045 0.000 2.397 95 L HA 0.470 4.803 4.340 -0.011 0.000 0.271 95 L C 1.881 178.777 176.870 0.044 0.000 1.148 95 L CA 1.163 55.977 54.840 -0.042 0.000 0.825 95 L CB 1.236 43.270 42.059 -0.040 0.000 1.117 95 L HN 0.444 nan 8.230 nan 0.000 0.456 96 S N 2.335 118.075 115.700 0.067 0.000 2.502 96 S HA 0.061 4.524 4.470 -0.011 0.000 0.215 96 S C 0.010 174.720 174.600 0.184 0.000 1.009 96 S CA -0.085 58.180 58.200 0.109 0.000 0.908 96 S CB 0.172 63.434 63.200 0.104 0.000 0.801 96 S HN 0.567 nan 8.310 nan 0.000 0.505 97 Y N -0.013 120.316 120.300 0.047 0.000 2.482 97 Y HA 0.595 5.138 4.550 -0.011 0.000 0.334 97 Y C -2.054 173.941 175.900 0.158 0.000 1.091 97 Y CA -1.397 56.745 58.100 0.070 0.000 1.027 97 Y CB 1.523 39.993 38.460 0.016 0.000 1.306 97 Y HN 0.175 nan 8.280 nan 0.000 0.446 98 Y N 5.735 125.859 120.300 -0.294 0.000 2.348 98 Y HA 0.475 5.018 4.550 -0.011 0.000 0.321 98 Y C -1.646 174.117 175.900 -0.228 0.000 1.163 98 Y CA -0.860 57.176 58.100 -0.105 0.000 1.070 98 Y CB 1.308 39.779 38.460 0.019 0.000 1.250 98 Y HN 0.644 nan 8.280 nan 0.000 0.425 99 K N 3.624 123.771 120.400 -0.421 0.000 2.464 99 K HA 0.701 5.014 4.320 -0.011 0.000 0.253 99 K C -1.666 174.752 176.600 -0.302 0.000 0.933 99 K CA -0.618 55.523 56.287 -0.243 0.000 0.801 99 K CB 2.070 34.491 32.500 -0.131 0.000 1.271 99 K HN 0.640 nan 8.250 nan 0.000 0.430 100 T N 2.110 116.565 114.554 -0.164 0.000 2.812 100 T HA 0.357 4.700 4.350 -0.011 0.000 0.282 100 T C -1.046 173.523 174.700 -0.218 0.000 0.990 100 T CA -0.515 61.441 62.100 -0.240 0.000 0.960 100 T CB 1.598 70.338 68.868 -0.214 0.000 0.948 100 T HN 0.486 nan 8.240 nan 0.000 0.438 101 T N 3.578 117.971 114.554 -0.268 0.000 2.792 101 T HA 0.607 4.950 4.350 -0.011 0.000 0.280 101 T C -0.830 173.740 174.700 -0.217 0.000 0.990 101 T CA -0.469 61.556 62.100 -0.125 0.000 0.960 101 T CB 0.362 69.219 68.868 -0.019 0.000 0.939 101 T HN 0.346 nan 8.240 nan 0.000 0.439 102 F N 2.250 122.258 119.950 0.097 0.000 2.469 102 F HA 0.592 5.113 4.527 -0.011 0.000 0.332 102 F C 0.709 176.579 175.800 0.117 0.000 1.103 102 F CA -0.950 57.117 58.000 0.113 0.000 0.979 102 F CB 1.602 40.685 39.000 0.139 0.000 1.137 102 F HN 0.156 nan 8.300 nan 0.000 0.463 103 K N 4.339 124.896 120.400 0.262 0.000 2.507 103 K HA 0.597 4.910 4.320 -0.011 0.000 0.251 103 K C -1.395 175.289 176.600 0.139 0.000 0.943 103 K CA -0.654 55.732 56.287 0.165 0.000 0.794 103 K CB 2.562 35.115 32.500 0.087 0.000 1.188 103 K HN 0.514 nan 8.250 nan 0.000 0.428 104 L N 1.904 123.190 121.223 0.105 0.000 2.331 104 L HA 0.549 4.882 4.340 -0.011 0.000 0.275 104 L C 0.071 176.936 176.870 -0.008 0.000 1.022 104 L CA -0.658 54.212 54.840 0.050 0.000 0.812 104 L CB 1.779 43.850 42.059 0.019 0.000 1.257 104 L HN 0.746 nan 8.230 nan 0.000 0.435 105 S N 0.023 115.711 115.700 -0.020 0.000 2.588 105 S HA 0.435 4.898 4.470 -0.011 0.000 0.275 105 S C -1.045 173.528 174.600 -0.045 0.000 1.130 105 S CA -0.975 57.206 58.200 -0.031 0.000 0.855 105 S CB 2.233 65.430 63.200 -0.006 0.000 1.116 105 S HN 0.636 nan 8.310 nan 0.000 0.472 106 E N 0.613 120.785 120.200 -0.048 0.000 2.167 106 E HA 0.459 4.803 4.350 -0.011 0.000 0.284 106 E C -0.051 176.536 176.600 -0.021 0.000 1.016 106 E CA -0.577 55.798 56.400 -0.042 0.000 0.817 106 E CB 0.593 30.265 29.700 -0.047 0.000 1.080 106 E HN 0.684 nan 8.360 nan 0.000 0.397 107 I N 2.969 123.529 120.570 -0.015 0.000 2.729 107 I HA 0.110 4.273 4.170 -0.011 0.000 0.256 107 I C 0.599 176.712 176.117 -0.007 0.000 1.115 107 I CA 0.381 61.676 61.300 -0.008 0.000 1.446 107 I CB 0.219 38.218 38.000 -0.003 0.000 1.176 107 I HN 0.498 nan 8.210 nan 0.000 0.446 108 E N -0.288 119.908 120.200 -0.008 0.000 2.459 108 E HA 0.121 4.464 4.350 -0.011 0.000 0.275 108 E C 0.031 176.626 176.600 -0.009 0.000 0.987 108 E CA -0.512 55.884 56.400 -0.006 0.000 0.828 108 E CB 1.657 31.355 29.700 -0.003 0.000 1.428 108 E HN 0.018 nan 8.360 nan 0.000 0.457 109 E N 0.437 120.633 120.200 -0.006 0.000 2.114 109 E HA -0.250 4.094 4.350 -0.011 0.000 0.199 109 E C 0.133 176.730 176.600 -0.005 0.000 1.008 109 E CA 1.760 58.157 56.400 -0.006 0.000 0.810 109 E CB 0.160 29.859 29.700 -0.002 0.000 0.739 109 E HN 0.320 nan 8.360 nan 0.000 0.456 110 D N -0.247 120.151 120.400 -0.003 0.000 2.623 110 D HA 0.185 4.818 4.640 -0.011 0.000 0.252 110 D C -0.827 175.473 176.300 0.000 0.000 1.294 110 D CA 0.067 54.067 54.000 0.000 0.000 0.824 110 D CB 0.651 41.452 40.800 0.003 0.000 1.070 110 D HN 0.039 nan 8.370 nan 0.000 0.487 111 K N 0.227 120.626 120.400 -0.003 0.000 2.541 111 K HA 0.413 4.726 4.320 -0.011 0.000 0.250 111 K C -0.867 175.729 176.600 -0.006 0.000 0.950 111 K CA -0.438 55.848 56.287 -0.001 0.000 0.805 111 K CB 2.484 34.984 32.500 0.001 0.000 1.166 111 K HN -0.230 nan 8.250 nan 0.000 0.430 112 T N 2.676 117.229 114.554 -0.003 0.000 2.812 112 T HA 0.284 4.627 4.350 -0.011 0.000 0.282 112 T C -0.918 173.788 174.700 0.009 0.000 0.990 112 T CA -0.677 61.419 62.100 -0.007 0.000 0.960 112 T CB 1.047 69.908 68.868 -0.011 0.000 0.948 112 T HN 0.287 nan 8.240 nan 0.000 0.438 113 L N 4.969 126.198 121.223 0.010 0.000 2.305 113 L HA 0.592 4.925 4.340 -0.011 0.000 0.281 113 L C -0.815 176.083 176.870 0.047 0.000 1.085 113 L CA -0.140 54.715 54.840 0.026 0.000 0.813 113 L CB 0.726 42.797 42.059 0.019 0.000 1.157 113 L HN 0.438 nan 8.230 nan 0.000 0.436 114 V N 5.595 125.551 119.914 0.071 0.000 2.357 114 V HA 0.436 4.549 4.120 -0.011 0.000 0.284 114 V C -0.096 176.067 176.094 0.115 0.000 1.018 114 V CA -0.846 61.525 62.300 0.118 0.000 0.841 114 V CB 1.080 32.998 31.823 0.158 0.000 0.991 114 V HN 0.744 nan 8.190 nan 0.000 0.437 115 N N 3.295 122.060 118.700 0.108 0.000 2.455 115 N HA 0.471 5.204 4.740 -0.011 0.000 0.280 115 N C -0.852 174.706 175.510 0.080 0.000 1.055 115 N CA -0.185 52.911 53.050 0.076 0.000 0.961 115 N CB 2.449 40.965 38.487 0.049 0.000 1.121 115 N HN 0.403 nan 8.380 nan 0.000 0.476 116 V N 2.530 122.468 119.914 0.040 0.000 2.409 116 V HA 0.305 4.418 4.120 -0.011 0.000 0.291 116 V C 0.137 176.214 176.094 -0.029 0.000 1.020 116 V CA -0.756 61.517 62.300 -0.044 0.000 0.848 116 V CB 1.780 33.592 31.823 -0.018 0.000 0.990 116 V HN 0.520 nan 8.190 nan 0.000 0.430 117 K N 5.420 125.772 120.400 -0.079 0.000 2.358 117 K HA 0.682 4.995 4.320 -0.011 0.000 0.260 117 K C -1.369 175.193 176.600 -0.064 0.000 0.956 117 K CA -0.587 55.684 56.287 -0.028 0.000 0.834 117 K CB 1.368 33.857 32.500 -0.019 0.000 1.102 117 K HN 0.640 nan 8.250 nan 0.000 0.431 118 I N 2.812 123.389 120.570 0.010 0.000 2.378 118 I HA 0.192 4.356 4.170 -0.011 0.000 0.291 118 I C -0.484 175.665 176.117 0.052 0.000 0.992 118 I CA -0.562 60.682 61.300 -0.094 0.000 1.154 118 I CB 2.088 40.006 38.000 -0.138 0.000 1.315 118 I HN 0.501 nan 8.210 nan 0.000 0.448 119 S N 5.968 121.651 115.700 -0.027 0.000 2.449 119 S HA 0.703 5.166 4.470 -0.011 0.000 0.310 119 S C -1.077 173.629 174.600 0.178 0.000 1.096 119 S CA -0.571 57.688 58.200 0.099 0.000 1.095 119 S CB 1.045 64.327 63.200 0.136 0.000 1.007 119 S HN 0.517 nan 8.310 nan 0.000 0.474 120 Y N -0.164 120.163 120.300 0.045 0.000 2.609 120 Y HA 0.861 5.404 4.550 -0.012 0.000 0.336 120 Y C -1.381 174.557 175.900 0.063 0.000 1.129 120 Y CA -1.206 56.939 58.100 0.075 0.000 1.040 120 Y CB 1.170 39.617 38.460 -0.022 0.000 1.310 120 Y HN 0.464 nan 8.280 nan 0.000 0.460 121 D N -0.438 119.999 120.400 0.063 0.000 2.609 121 D HA 0.435 5.068 4.640 -0.011 0.000 0.239 121 D C -1.597 174.701 176.300 -0.002 0.000 1.229 121 D CA -0.349 53.647 54.000 -0.008 0.000 0.808 121 D CB 2.054 42.831 40.800 -0.039 0.000 1.448 121 D HN 0.839 nan 8.370 nan 0.000 0.433 131 T N 2.248 116.699 114.554 -0.173 0.000 2.918 131 T HA 0.621 4.964 4.350 -0.011 0.000 0.286 131 T C -1.579 172.886 174.700 -0.391 0.000 1.026 131 T CA -2.024 59.949 62.100 -0.212 0.000 1.031 131 T CB 2.492 71.261 68.868 -0.165 0.000 1.046 131 T HN 0.421 nan 8.240 nan 0.000 0.479 132 P HA -0.040 nan 4.420 nan 0.000 0.223 132 P C 1.419 178.089 177.300 -1.050 0.000 1.151 132 P CA 0.849 63.444 63.100 -0.842 0.000 0.787 132 P CB -0.245 30.837 31.700 -1.031 0.000 0.788 133 T N 0.406 114.557 114.554 -0.671 0.000 2.720 133 T HA -0.168 4.175 4.350 -0.011 0.000 0.268 133 T C 1.891 176.412 174.700 -0.298 0.000 1.037 133 T CA 2.046 63.904 62.100 -0.404 0.000 1.144 133 T CB -0.332 68.488 68.868 -0.081 0.000 0.864 133 T HN 0.171 nan 8.240 nan 0.000 0.444 134 K N 0.845 121.084 120.400 -0.267 0.000 2.044 134 K HA -0.046 4.267 4.320 -0.011 0.000 0.204 134 K C 2.510 178.986 176.600 -0.207 0.000 1.049 134 K CA 1.679 57.852 56.287 -0.190 0.000 0.945 134 K CB -0.608 31.794 32.500 -0.163 0.000 0.724 134 K HN 0.429 nan 8.250 nan 0.000 0.440 135 T N -1.454 112.916 114.554 -0.307 0.000 2.833 135 T HA -0.150 4.193 4.350 -0.011 0.000 0.269 135 T C 2.004 176.629 174.700 -0.125 0.000 1.054 135 T CA 1.565 63.521 62.100 -0.240 0.000 1.135 135 T CB -0.712 67.900 68.868 -0.427 0.000 0.869 135 T HN 0.286 nan 8.240 nan 0.000 0.466 136 S N 1.344 116.896 115.700 -0.248 0.000 2.399 136 S HA -0.159 4.304 4.470 -0.011 0.000 0.231 136 S C 2.190 176.783 174.600 -0.011 0.000 1.022 136 S CA 0.575 58.696 58.200 -0.132 0.000 0.983 136 S CB -0.573 62.481 63.200 -0.242 0.000 0.803 136 S HN 0.391 nan 8.310 nan 0.000 0.480 137 Q N 1.569 121.350 119.800 -0.032 0.000 2.084 137 Q HA 0.025 4.359 4.340 -0.011 0.000 0.202 137 Q C 2.551 178.584 176.000 0.055 0.000 0.978 137 Q CA 1.631 57.447 55.803 0.023 0.000 0.844 137 Q CB -0.919 27.820 28.738 0.002 0.000 0.898 137 Q HN 0.657 nan 8.270 nan 0.000 0.426 138 S N 0.373 116.099 115.700 0.045 0.000 2.368 138 S HA -0.103 4.360 4.470 -0.011 0.000 0.225 138 S C 2.050 176.731 174.600 0.136 0.000 1.030 138 S CA 1.574 59.822 58.200 0.081 0.000 0.999 138 S CB -0.289 62.944 63.200 0.056 0.000 0.844 138 S HN 0.432 nan 8.310 nan 0.000 0.459 139 T N 2.862 117.504 114.554 0.147 0.000 2.777 139 T HA 0.059 4.402 4.350 -0.011 0.000 0.266 139 T C 1.760 176.629 174.700 0.282 0.000 1.040 139 T CA 0.911 63.159 62.100 0.246 0.000 1.141 139 T CB -0.407 68.585 68.868 0.206 0.000 0.868 139 T HN 0.242 nan 8.240 nan 0.000 0.444 140 L N 0.711 122.048 121.223 0.191 0.000 2.083 140 L HA -0.054 4.279 4.340 -0.011 0.000 0.209 140 L C 2.771 179.729 176.870 0.146 0.000 1.083 140 L CA 0.960 55.899 54.840 0.164 0.000 0.752 140 L CB -0.557 41.577 42.059 0.125 0.000 0.899 140 L HN 0.282 nan 8.230 nan 0.000 0.433 141 M N -0.706 118.983 119.600 0.147 0.000 2.117 141 M HA -0.287 4.186 4.480 -0.011 0.000 0.262 141 M C 2.454 178.861 176.300 0.178 0.000 1.065 141 M CA 2.075 57.458 55.300 0.139 0.000 1.114 141 M CB -0.556 32.122 32.600 0.129 0.000 1.361 141 M HN 0.255 nan 8.290 nan 0.000 0.408 142 Y N 1.408 121.762 120.300 0.091 0.000 2.128 142 Y HA -0.244 4.300 4.550 -0.012 0.000 0.284 142 Y C 2.005 177.943 175.900 0.064 0.000 1.154 142 Y CA 2.027 60.173 58.100 0.077 0.000 1.149 142 Y CB -0.844 37.658 38.460 0.069 0.000 0.976 142 Y HN 0.257 nan 8.280 nan 0.000 0.505 143 L N -0.078 121.104 121.223 -0.067 0.000 2.012 143 L HA -0.249 4.084 4.340 -0.011 0.000 0.210 143 L C 2.671 179.474 176.870 -0.112 0.000 1.073 143 L CA 1.761 56.496 54.840 -0.175 0.000 0.748 143 L CB -0.543 41.533 42.059 0.028 0.000 0.891 143 L HN 0.143 nan 8.230 nan 0.000 0.431 144 R N -0.333 120.158 120.500 -0.015 0.000 2.120 144 R HA -0.114 4.219 4.340 -0.011 0.000 0.234 144 R C 2.399 178.699 176.300 0.001 0.000 1.123 144 R CA 0.979 57.083 56.100 0.006 0.000 0.975 144 R CB -0.248 30.073 30.300 0.035 0.000 0.866 144 R HN 0.386 nan 8.270 nan 0.000 0.446 145 R N 0.572 121.072 120.500 -0.000 0.000 2.092 145 R HA -0.042 4.291 4.340 -0.011 0.000 0.231 145 R C 2.335 178.636 176.300 0.002 0.000 1.119 145 R CA 1.012 57.131 56.100 0.031 0.000 0.970 145 R CB -0.329 30.030 30.300 0.098 0.000 0.864 145 R HN 0.201 nan 8.270 nan 0.000 0.440 146 L N 0.676 121.809 121.223 -0.150 0.000 2.042 146 L HA -0.206 4.128 4.340 -0.011 0.000 0.210 146 L C 2.663 179.530 176.870 -0.005 0.000 1.076 146 L CA 1.442 56.194 54.840 -0.146 0.000 0.749 146 L CB -0.586 41.272 42.059 -0.335 0.000 0.893 146 L HN 0.321 nan 8.230 nan 0.000 0.432 147 E N 0.713 120.902 120.200 -0.018 0.000 2.058 147 E HA -0.301 4.043 4.350 -0.011 0.000 0.194 147 E C 2.378 179.008 176.600 0.050 0.000 0.997 147 E CA 1.456 57.867 56.400 0.018 0.000 0.801 147 E CB -0.017 29.689 29.700 0.009 0.000 0.746 147 E HN 0.319 nan 8.360 nan 0.000 0.450 148 R N -0.658 119.877 120.500 0.057 0.000 2.081 148 R HA -0.200 4.133 4.340 -0.011 0.000 0.235 148 R C 2.398 178.753 176.300 0.091 0.000 1.131 148 R CA 1.593 57.732 56.100 0.064 0.000 0.960 148 R CB -0.456 29.884 30.300 0.066 0.000 0.856 148 R HN 0.302 nan 8.270 nan 0.000 0.436 149 Y N 1.036 121.336 120.300 -0.001 0.000 2.181 149 Y HA -0.164 4.378 4.550 -0.012 0.000 0.288 149 Y C 1.770 177.671 175.900 0.002 0.000 1.146 149 Y CA 1.699 59.802 58.100 0.006 0.000 1.164 149 Y CB -0.141 38.324 38.460 0.008 0.000 0.982 149 Y HN 0.040 nan 8.280 nan 0.000 0.515 150 L N -0.727 120.623 121.223 0.211 0.000 2.313 150 L HA -0.035 4.298 4.340 -0.011 0.000 0.214 150 L C 1.146 178.032 176.870 0.028 0.000 1.119 150 L CA 0.171 55.086 54.840 0.124 0.000 0.809 150 L CB -0.405 41.729 42.059 0.125 0.000 0.933 150 L HN 0.021 nan 8.230 nan 0.000 0.449 151 S N 0.000 115.710 115.700 0.017 0.000 2.498 151 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 151 S CA 0.000 58.200 58.200 0.000 0.000 1.107 151 S CB 0.000 63.206 63.200 0.010 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517