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 3nn4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKKKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 0.621 121.015 120.400 -0.010 0.000 2.263 2 D HA -0.090 4.553 4.640 0.005 0.000 0.208 2 D C 1.754 178.044 176.300 -0.017 0.000 0.971 2 D CA 1.258 55.250 54.000 -0.012 0.000 0.867 2 D CB -0.240 40.554 40.800 -0.009 0.000 0.929 2 D HN 0.548 nan 8.370 nan 0.000 0.492 3 R N 0.830 121.320 120.500 -0.017 0.000 2.083 3 R HA -0.191 4.152 4.340 0.005 0.000 0.237 3 R C 1.873 178.154 176.300 -0.032 0.000 1.137 3 R CA 1.455 57.543 56.100 -0.021 0.000 0.951 3 R CB -0.048 30.243 30.300 -0.015 0.000 0.851 3 R HN 0.193 nan 8.270 nan 0.000 0.434 4 E N 0.088 120.273 120.200 -0.025 0.000 2.097 4 E HA -0.223 4.130 4.350 0.005 0.000 0.196 4 E C 1.980 178.551 176.600 -0.048 0.000 1.000 4 E CA 1.810 58.192 56.400 -0.030 0.000 0.804 4 E CB 0.110 29.800 29.700 -0.017 0.000 0.740 4 E HN 0.352 nan 8.360 nan 0.000 0.454 5 K N 0.286 120.662 120.400 -0.040 0.000 2.063 5 K HA -0.149 4.174 4.320 0.005 0.000 0.208 5 K C 2.246 178.806 176.600 -0.066 0.000 1.048 5 K CA 1.017 57.279 56.287 -0.042 0.000 0.928 5 K CB -0.200 32.285 32.500 -0.026 0.000 0.713 5 K HN 0.168 nan 8.250 nan 0.000 0.442 6 L N 0.827 122.005 121.223 -0.075 0.000 2.083 6 L HA -0.160 4.183 4.340 0.005 0.000 0.209 6 L C 2.244 178.940 176.870 -0.289 0.000 1.083 6 L CA 0.972 55.743 54.840 -0.116 0.000 0.752 6 L CB -0.261 41.763 42.059 -0.057 0.000 0.899 6 L HN 0.172 nan 8.230 nan 0.000 0.433 7 L N -0.994 120.072 121.223 -0.263 0.000 2.492 7 L HA -0.067 4.275 4.340 0.005 0.000 0.223 7 L C 2.251 179.001 176.870 -0.200 0.000 1.132 7 L CA 1.221 55.864 54.840 -0.328 0.000 0.850 7 L CB -0.260 41.703 42.059 -0.161 0.000 0.966 7 L HN 0.445 nan 8.230 nan 0.000 0.454 8 T N -5.562 108.912 114.554 -0.135 0.000 3.028 8 T HA 0.140 4.493 4.350 0.005 0.000 0.250 8 T C 0.757 175.414 174.700 -0.072 0.000 0.979 8 T CA -0.408 61.643 62.100 -0.082 0.000 1.004 8 T CB 0.150 68.990 68.868 -0.046 0.000 1.120 8 T HN 0.053 nan 8.240 nan 0.000 0.482 9 E N 2.711 122.869 120.200 -0.070 0.000 2.409 9 E HA 0.385 4.738 4.350 0.005 0.000 0.257 9 E C 0.031 176.596 176.600 -0.059 0.000 1.150 9 E CA -0.183 56.185 56.400 -0.053 0.000 0.942 9 E CB 0.656 30.331 29.700 -0.042 0.000 0.979 9 E HN 0.597 nan 8.360 nan 0.000 0.447 10 S N 0.213 115.883 115.700 -0.051 0.000 2.586 10 S HA 0.504 4.976 4.470 0.005 0.000 0.274 10 S C 0.940 175.501 174.600 -0.065 0.000 1.281 10 S CA -0.156 58.008 58.200 -0.060 0.000 1.035 10 S CB 1.381 64.545 63.200 -0.059 0.000 0.962 10 S HN 0.866 nan 8.310 nan 0.000 0.512 11 G N 0.491 109.234 108.800 -0.096 0.000 2.175 11 G HA2 -0.207 3.756 3.960 0.005 0.000 0.244 11 G HA3 -0.207 3.756 3.960 0.005 0.000 0.244 11 G C -0.070 174.748 174.900 -0.136 0.000 0.982 11 G CA -0.072 44.953 45.100 -0.125 0.000 0.641 11 G HN 1.169 nan 8.290 nan 0.000 0.527 12 V N 1.112 120.976 119.914 -0.083 0.000 2.465 12 V HA 0.528 4.651 4.120 0.005 0.000 0.279 12 V C 0.346 176.451 176.094 0.020 0.000 1.045 12 V CA -0.826 61.482 62.300 0.014 0.000 0.938 12 V CB 0.903 32.749 31.823 0.038 0.000 0.986 12 V HN 0.224 nan 8.190 nan 0.000 0.467 13 Y N 2.243 122.641 120.300 0.164 0.000 2.316 13 Y HA 0.566 5.119 4.550 0.005 0.000 0.331 13 Y C 0.934 176.951 175.900 0.194 0.000 1.083 13 Y CA 0.099 58.307 58.100 0.180 0.000 1.206 13 Y CB 1.366 39.883 38.460 0.095 0.000 1.195 13 Y HN 0.714 nan 8.280 nan 0.000 0.497 14 G N 1.986 110.977 108.800 0.318 0.000 2.417 14 G HA2 0.516 4.479 3.960 0.005 0.000 0.320 14 G HA3 0.516 4.479 3.960 0.005 0.000 0.320 14 G C -0.953 173.765 174.900 -0.304 0.000 1.204 14 G CA -0.535 44.471 45.100 -0.158 0.000 0.923 14 G HN 0.486 nan 8.290 nan 0.000 0.466 15 T N 1.730 116.016 114.554 -0.446 0.000 2.829 15 T HA 0.533 4.886 4.350 0.005 0.000 0.280 15 T C -1.088 173.252 174.700 -0.601 0.000 0.999 15 T CA -0.091 61.827 62.100 -0.304 0.000 0.983 15 T CB 0.948 69.812 68.868 -0.007 0.000 0.968 15 T HN 0.268 nan 8.240 nan 0.000 0.446 16 F N 2.009 121.785 119.950 -0.289 0.000 2.426 16 F HA 0.665 5.195 4.527 0.006 0.000 0.348 16 F C 0.319 175.996 175.800 -0.204 0.000 1.124 16 F CA -0.819 57.045 58.000 -0.227 0.000 1.008 16 F CB 1.466 40.318 39.000 -0.248 0.000 1.139 16 F HN 0.615 nan 8.300 nan 0.000 0.452 17 A N 2.209 125.028 122.820 -0.002 0.000 2.357 17 A HA 0.675 4.997 4.320 0.005 0.000 0.295 17 A C -0.312 177.104 177.584 -0.280 0.000 1.121 17 A CA -0.630 51.319 52.037 -0.146 0.000 0.742 17 A CB 0.806 19.815 19.000 0.015 0.000 1.181 17 A HN 0.677 nan 8.150 nan 0.000 0.454 18 T N -0.476 113.802 114.554 -0.460 0.000 2.925 18 T HA 0.868 5.221 4.350 0.005 0.000 0.285 18 T C -0.655 173.603 174.700 -0.738 0.000 1.021 18 T CA -0.475 61.398 62.100 -0.380 0.000 1.042 18 T CB 0.719 69.491 68.868 -0.160 0.000 1.037 18 T HN 0.375 nan 8.240 nan 0.000 0.481 19 F N 0.022 119.938 119.950 -0.057 0.000 2.613 19 F HA 0.608 5.139 4.527 0.006 0.000 0.310 19 F C -0.039 175.723 175.800 -0.063 0.000 1.085 19 F CA -0.996 56.966 58.000 -0.064 0.000 0.945 19 F CB 2.684 41.625 39.000 -0.098 0.000 1.298 19 F HN 0.678 nan 8.300 nan 0.000 0.455 20 Q N 1.730 121.618 119.800 0.147 0.000 2.372 20 Q HA 0.619 4.962 4.340 0.005 0.000 0.273 20 Q C -1.464 174.543 176.000 0.012 0.000 1.078 20 Q CA -1.241 54.612 55.803 0.083 0.000 0.806 20 Q CB 2.622 31.429 28.738 0.114 0.000 1.332 20 Q HN 0.722 nan 8.270 nan 0.000 0.435 21 M N 3.234 122.809 119.600 -0.042 0.000 2.146 21 M HA 0.230 4.713 4.480 0.005 0.000 0.357 21 M C -1.081 175.273 176.300 0.090 0.000 1.261 21 M CA -0.015 55.194 55.300 -0.151 0.000 1.106 21 M CB 0.721 33.103 32.600 -0.364 0.000 1.612 21 M HN 0.484 nan 8.290 nan 0.000 0.470 22 D N 3.515 123.982 120.400 0.113 0.000 2.449 22 D HA -0.055 4.588 4.640 0.005 0.000 0.236 22 D C 1.196 177.744 176.300 0.413 0.000 1.149 22 D CA 0.421 54.582 54.000 0.268 0.000 0.878 22 D CB 0.413 41.364 40.800 0.251 0.000 1.198 22 D HN 0.676 nan 8.370 nan 0.000 0.446 23 H N 1.026 120.278 119.070 0.302 0.000 2.353 23 H HA -0.161 4.398 4.556 0.005 0.000 0.298 23 H C 1.410 176.993 175.328 0.426 0.000 1.103 23 H CA 1.407 57.677 56.048 0.370 0.000 1.293 23 H CB 0.297 30.184 29.762 0.208 0.000 1.372 23 H HN 0.533 nan 8.280 nan 0.000 0.501 24 D N 0.893 121.528 120.400 0.392 0.000 2.392 24 D HA -0.171 4.472 4.640 0.005 0.000 0.228 24 D C 1.963 178.323 176.300 0.100 0.000 1.003 24 D CA 0.196 54.335 54.000 0.232 0.000 0.917 24 D CB -0.884 40.011 40.800 0.160 0.000 0.890 24 D HN 0.579 nan 8.370 nan 0.000 0.532 25 W N 0.910 122.132 121.300 -0.130 0.000 2.374 25 W HA -0.182 4.481 4.660 0.005 0.000 0.288 25 W C 0.506 176.793 176.519 -0.387 0.000 1.218 25 W CA 0.626 57.672 57.345 -0.498 0.000 1.245 25 W CB -0.585 28.511 29.460 -0.606 0.000 1.126 25 W HN 0.029 nan 8.180 nan 0.000 0.545 26 W N 1.051 122.302 121.300 -0.082 0.000 2.905 26 W HA 0.037 4.700 4.660 0.005 0.000 0.251 26 W C 1.935 178.353 176.519 -0.168 0.000 1.305 26 W CA 0.494 57.732 57.345 -0.179 0.000 1.465 26 W CB -1.007 28.454 29.460 0.002 0.000 1.122 26 W HN -0.163 nan 8.180 nan 0.000 0.659 27 D N 0.805 121.235 120.400 0.050 0.000 2.264 27 D HA -0.051 4.592 4.640 0.005 0.000 0.208 27 D C 0.762 177.001 176.300 -0.102 0.000 0.966 27 D CA 0.719 54.714 54.000 -0.008 0.000 0.864 27 D CB 0.046 40.856 40.800 0.017 0.000 0.933 27 D HN 0.125 nan 8.370 nan 0.000 0.499 28 L N 2.359 123.439 121.223 -0.238 0.000 2.461 28 L HA 0.088 4.431 4.340 0.005 0.000 0.272 28 L C -1.768 174.960 176.870 -0.237 0.000 1.197 28 L CA -1.304 53.366 54.840 -0.284 0.000 0.836 28 L CB 0.231 41.985 42.059 -0.508 0.000 1.105 28 L HN -0.104 nan 8.230 nan 0.000 0.477 29 P HA 0.020 nan 4.420 nan 0.000 0.272 29 P C 0.513 177.713 177.300 -0.168 0.000 1.230 29 P CA -0.291 62.733 63.100 -0.127 0.000 0.788 29 P CB 0.694 32.344 31.700 -0.083 0.000 0.949 30 G N 1.038 109.768 108.800 -0.117 0.000 2.448 30 G HA2 -0.213 3.750 3.960 0.005 0.000 0.219 30 G HA3 -0.213 3.750 3.960 0.005 0.000 0.219 30 G C 1.347 176.192 174.900 -0.091 0.000 1.127 30 G CA 0.321 45.356 45.100 -0.108 0.000 0.766 30 G HN 0.513 nan 8.290 nan 0.000 0.552 31 E N 0.688 120.844 120.200 -0.072 0.000 2.007 31 E HA -0.104 4.249 4.350 0.005 0.000 0.194 31 E C 2.894 179.455 176.600 -0.064 0.000 0.999 31 E CA 1.131 57.501 56.400 -0.050 0.000 0.811 31 E CB -0.321 29.358 29.700 -0.036 0.000 0.762 31 E HN 0.329 nan 8.360 nan 0.000 0.450 32 S N 0.518 116.163 115.700 -0.092 0.000 2.380 32 S HA -0.208 4.265 4.470 0.005 0.000 0.229 32 S C 1.883 176.408 174.600 -0.124 0.000 1.043 32 S CA 1.283 59.424 58.200 -0.097 0.000 1.038 32 S CB -0.202 62.925 63.200 -0.121 0.000 0.872 32 S HN 0.220 nan 8.310 nan 0.000 0.456 33 R N 0.006 120.361 120.500 -0.242 0.000 2.115 33 R HA -0.019 4.324 4.340 0.005 0.000 0.230 33 R C 2.109 178.419 176.300 0.016 0.000 1.111 33 R CA 1.152 57.075 56.100 -0.296 0.000 0.976 33 R CB -0.318 29.634 30.300 -0.580 0.000 0.870 33 R HN 0.287 nan 8.270 nan 0.000 0.445 34 V N 0.631 120.548 119.914 0.005 0.000 2.591 34 V HA -0.149 3.974 4.120 0.005 0.000 0.249 34 V C 1.978 178.108 176.094 0.060 0.000 1.053 34 V CA 1.157 63.491 62.300 0.057 0.000 1.068 34 V CB -0.209 31.636 31.823 0.038 0.000 0.689 34 V HN 0.154 nan 8.190 nan 0.000 0.462 35 I N 0.317 120.909 120.570 0.036 0.000 2.226 35 I HA -0.211 3.962 4.170 0.005 0.000 0.245 35 I C 2.561 178.717 176.117 0.064 0.000 1.100 35 I CA 1.642 62.965 61.300 0.040 0.000 1.374 35 I CB -0.416 37.596 38.000 0.020 0.000 1.057 35 I HN 0.187 nan 8.210 nan 0.000 0.413 36 S N -0.280 115.475 115.700 0.092 0.000 2.368 36 S HA -0.137 4.336 4.470 0.005 0.000 0.225 36 S C 2.193 176.875 174.600 0.137 0.000 1.030 36 S CA 1.265 59.546 58.200 0.135 0.000 0.999 36 S CB -0.443 62.911 63.200 0.258 0.000 0.844 36 S HN 0.249 nan 8.310 nan 0.000 0.459 37 V N 2.161 122.176 119.914 0.168 0.000 2.332 37 V HA -0.259 3.864 4.120 0.005 0.000 0.248 37 V C 2.647 178.809 176.094 0.113 0.000 1.055 37 V CA 1.763 64.152 62.300 0.148 0.000 1.038 37 V CB -1.217 30.703 31.823 0.161 0.000 0.651 37 V HN 0.551 nan 8.190 nan 0.000 0.450 38 A N -0.596 122.281 122.820 0.094 0.000 1.877 38 A HA -0.292 4.031 4.320 0.005 0.000 0.216 38 A C 2.267 179.897 177.584 0.077 0.000 1.186 38 A CA 2.071 54.154 52.037 0.076 0.000 0.620 38 A CB -0.549 18.487 19.000 0.059 0.000 0.822 38 A HN 0.638 nan 8.150 nan 0.000 0.443 39 E N -0.320 119.923 120.200 0.072 0.000 2.033 39 E HA -0.182 4.171 4.350 0.005 0.000 0.199 39 E C 1.939 178.593 176.600 0.089 0.000 1.011 39 E CA 1.807 58.246 56.400 0.065 0.000 0.815 39 E CB -0.229 29.496 29.700 0.043 0.000 0.755 39 E HN 0.274 nan 8.360 nan 0.000 0.451 40 V N 0.971 120.948 119.914 0.105 0.000 2.287 40 V HA -0.294 3.829 4.120 0.005 0.000 0.248 40 V C 2.489 178.690 176.094 0.179 0.000 1.053 40 V CA 2.280 64.683 62.300 0.171 0.000 1.027 40 V CB -0.500 31.457 31.823 0.223 0.000 0.646 40 V HN 0.283 nan 8.190 nan 0.000 0.447 41 K N -0.139 120.347 120.400 0.142 0.000 2.044 41 K HA -0.192 4.131 4.320 0.005 0.000 0.210 41 K C 2.116 178.782 176.600 0.110 0.000 1.049 41 K CA 1.806 58.163 56.287 0.118 0.000 0.927 41 K CB -0.790 31.767 32.500 0.094 0.000 0.713 41 K HN 0.535 nan 8.250 nan 0.000 0.443 42 G N 1.027 109.888 108.800 0.102 0.000 2.421 42 G HA2 -0.270 3.693 3.960 0.005 0.000 0.216 42 G HA3 -0.270 3.693 3.960 0.005 0.000 0.216 42 G C 1.393 176.372 174.900 0.132 0.000 1.171 42 G CA 0.951 46.107 45.100 0.094 0.000 0.775 42 G HN 0.299 nan 8.290 nan 0.000 0.543 43 L N 0.766 122.093 121.223 0.172 0.000 2.012 43 L HA -0.072 4.271 4.340 0.005 0.000 0.210 43 L C 2.924 180.018 176.870 0.373 0.000 1.073 43 L CA 1.575 56.576 54.840 0.268 0.000 0.748 43 L CB -0.571 41.639 42.059 0.252 0.000 0.891 43 L HN 0.086 nan 8.230 nan 0.000 0.431 44 V N -0.161 119.932 119.914 0.298 0.000 2.287 44 V HA -0.335 3.788 4.120 0.005 0.000 0.248 44 V C 2.619 178.800 176.094 0.145 0.000 1.053 44 V CA 2.160 64.596 62.300 0.225 0.000 1.027 44 V CB -0.643 31.221 31.823 0.069 0.000 0.646 44 V HN 0.634 nan 8.190 nan 0.000 0.447 45 E N -0.480 119.787 120.200 0.111 0.000 2.110 45 E HA -0.297 4.056 4.350 0.005 0.000 0.193 45 E C 2.296 178.934 176.600 0.064 0.000 0.988 45 E CA 1.477 57.915 56.400 0.064 0.000 0.804 45 E CB -0.090 29.637 29.700 0.046 0.000 0.745 45 E HN 0.667 nan 8.360 nan 0.000 0.458 46 Q N -0.791 119.065 119.800 0.092 0.000 2.124 46 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 46 Q C 1.173 177.144 176.000 -0.049 0.000 0.977 46 Q CA 1.484 57.296 55.803 0.014 0.000 0.850 46 Q CB -0.087 28.662 28.738 0.019 0.000 0.901 46 Q HN 0.411 nan 8.270 nan 0.000 0.429 47 W N -0.130 121.181 121.300 0.019 0.000 3.256 47 W HA 0.031 4.694 4.660 0.005 0.000 0.269 47 W C 2.339 178.802 176.519 -0.094 0.000 1.310 47 W CA 0.717 58.049 57.345 -0.022 0.000 1.673 47 W CB 0.158 29.617 29.460 -0.002 0.000 1.115 47 W HN 0.207 nan 8.180 nan 0.000 0.686 48 S N -0.680 115.067 115.700 0.078 0.000 2.442 48 S HA -0.116 4.357 4.470 0.005 0.000 0.236 48 S C 2.062 176.661 174.600 -0.001 0.000 1.007 48 S CA 1.426 59.632 58.200 0.009 0.000 0.965 48 S CB -0.773 62.424 63.200 -0.005 0.000 0.773 48 S HN 0.239 nan 8.310 nan 0.000 0.504 49 G N 1.398 110.191 108.800 -0.012 0.000 2.421 49 G HA2 -0.101 3.862 3.960 0.005 0.000 0.216 49 G HA3 -0.101 3.862 3.960 0.005 0.000 0.216 49 G C 1.637 176.537 174.900 0.000 0.000 1.171 49 G CA 0.705 45.790 45.100 -0.026 0.000 0.775 49 G HN 0.560 nan 8.290 nan 0.000 0.543 50 K N -0.513 119.910 120.400 0.039 0.000 2.308 50 K HA 0.291 4.614 4.320 0.005 0.000 0.197 50 K C 0.795 177.457 176.600 0.104 0.000 1.049 50 K CA 0.224 56.565 56.287 0.089 0.000 0.991 50 K CB 0.287 32.885 32.500 0.162 0.000 0.836 50 K HN 0.542 nan 8.250 nan 0.000 0.500 51 I N -1.871 118.748 120.570 0.081 0.000 2.994 51 I HA 0.425 4.598 4.170 0.005 0.000 0.306 51 I C -1.575 174.482 176.117 -0.100 0.000 1.195 51 I CA -1.407 59.880 61.300 -0.021 0.000 1.001 51 I CB 1.888 39.817 38.000 -0.117 0.000 1.244 51 I HN -0.276 nan 8.210 nan 0.000 0.437 52 L N 5.074 126.233 121.223 -0.107 0.000 2.307 52 L HA 0.720 5.063 4.340 0.005 0.000 0.284 52 L C -1.123 175.604 176.870 -0.238 0.000 1.023 52 L CA -0.354 54.411 54.840 -0.124 0.000 0.810 52 L CB 1.692 43.740 42.059 -0.019 0.000 1.231 52 L HN 0.531 nan 8.230 nan 0.000 0.423 53 V N 4.442 124.162 119.914 -0.323 0.000 2.540 53 V HA 0.562 4.685 4.120 0.005 0.000 0.302 53 V C -0.444 175.488 176.094 -0.271 0.000 1.035 53 V CA -0.664 61.368 62.300 -0.447 0.000 0.873 53 V CB 1.640 32.993 31.823 -0.784 0.000 0.992 53 V HN 0.790 nan 8.190 nan 0.000 0.428 54 E N 1.858 121.951 120.200 -0.178 0.000 2.256 54 E HA 0.691 5.044 4.350 0.005 0.000 0.267 54 E C -1.048 175.506 176.600 -0.077 0.000 0.892 54 E CA -0.577 55.740 56.400 -0.138 0.000 0.775 54 E CB 2.336 31.965 29.700 -0.120 0.000 1.207 54 E HN 0.671 nan 8.360 nan 0.000 0.420 55 S N 1.147 116.721 115.700 -0.211 0.000 2.578 55 S HA 0.607 5.080 4.470 0.005 0.000 0.301 55 S C -1.299 173.017 174.600 -0.474 0.000 1.091 55 S CA -0.697 57.469 58.200 -0.057 0.000 1.032 55 S CB 0.588 63.847 63.200 0.099 0.000 1.064 55 S HN 0.346 nan 8.310 nan 0.000 0.508 56 Y N 0.512 120.892 120.300 0.134 0.000 2.433 56 Y HA 0.454 5.008 4.550 0.006 0.000 0.337 56 Y C -0.665 175.290 175.900 0.092 0.000 1.026 56 Y CA -0.976 57.194 58.100 0.118 0.000 1.037 56 Y CB 1.077 39.625 38.460 0.146 0.000 1.245 56 Y HN 0.484 nan 8.280 nan 0.000 0.443 57 L N 3.889 125.238 121.223 0.210 0.000 2.342 57 L HA 0.257 4.600 4.340 0.005 0.000 0.285 57 L C -0.179 176.796 176.870 0.174 0.000 1.095 57 L CA 0.226 55.169 54.840 0.173 0.000 0.843 57 L CB 0.254 42.389 42.059 0.127 0.000 1.201 57 L HN 0.783 nan 8.230 nan 0.000 0.445 58 L N 3.571 124.892 121.223 0.163 0.000 2.477 58 L HA 0.253 4.596 4.340 0.005 0.000 0.220 58 L C 1.196 178.132 176.870 0.109 0.000 1.106 58 L CA 0.527 55.443 54.840 0.126 0.000 0.851 58 L CB -0.651 41.471 42.059 0.104 0.000 0.994 58 L HN 0.566 nan 8.230 nan 0.000 0.462 59 R N -0.076 120.504 120.500 0.134 0.000 2.502 59 R HA 0.276 4.619 4.340 0.005 0.000 0.292 59 R C 1.168 177.514 176.300 0.076 0.000 0.998 59 R CA 1.051 57.225 56.100 0.122 0.000 1.056 59 R CB -0.057 30.349 30.300 0.176 0.000 0.939 59 R HN 0.379 nan 8.270 nan 0.000 0.411 60 G N 3.091 111.920 108.800 0.048 0.000 2.199 60 G HA2 -0.269 3.694 3.960 0.005 0.000 0.254 60 G HA3 -0.269 3.694 3.960 0.005 0.000 0.254 60 G C 0.385 175.303 174.900 0.029 0.000 0.982 60 G CA 0.329 45.445 45.100 0.028 0.000 0.632 60 G HN 0.573 nan 8.290 nan 0.000 0.529 61 L N -0.567 120.680 121.223 0.041 0.000 2.663 61 L HA 0.346 4.689 4.340 0.005 0.000 0.218 61 L C 0.965 177.845 176.870 0.017 0.000 1.043 61 L CA 0.554 55.416 54.840 0.037 0.000 0.876 61 L CB 0.506 42.608 42.059 0.073 0.000 1.263 61 L HN 0.147 nan 8.230 nan 0.000 0.486 62 S N 0.393 116.107 115.700 0.024 0.000 2.451 62 S HA 0.218 4.691 4.470 0.005 0.000 0.301 62 S C -0.613 173.985 174.600 -0.003 0.000 1.116 62 S CA -0.564 57.642 58.200 0.010 0.000 1.093 62 S CB 1.713 64.926 63.200 0.020 0.000 1.017 62 S HN 0.062 nan 8.310 nan 0.000 0.482 63 D N 1.129 121.512 120.400 -0.027 0.000 2.443 63 D HA 0.033 4.676 4.640 0.005 0.000 0.239 63 D C 0.237 176.521 176.300 -0.027 0.000 1.136 63 D CA 0.751 54.688 54.000 -0.104 0.000 0.879 63 D CB 0.132 40.867 40.800 -0.109 0.000 1.195 63 D HN 0.764 nan 8.370 nan 0.000 0.443 64 H N -0.413 118.680 119.070 0.038 0.000 2.655 64 H HA -0.083 4.476 4.556 0.005 0.000 0.313 64 H C -0.570 174.781 175.328 0.039 0.000 1.141 64 H CA 0.829 56.903 56.048 0.043 0.000 1.138 64 H CB -1.254 28.529 29.762 0.036 0.000 1.446 64 H HN 0.432 nan 8.280 nan 0.000 0.415 65 A N -0.267 122.616 122.820 0.106 0.000 2.532 65 A HA 0.452 4.775 4.320 0.005 0.000 0.296 65 A C -0.144 177.503 177.584 0.105 0.000 1.058 65 A CA -0.553 51.539 52.037 0.092 0.000 0.729 65 A CB 1.377 20.413 19.000 0.061 0.000 1.285 65 A HN 0.115 nan 8.150 nan 0.000 0.396 66 D N 0.440 120.915 120.400 0.124 0.000 2.525 66 D HA 0.215 4.858 4.640 0.005 0.000 0.248 66 D C 0.133 176.529 176.300 0.160 0.000 1.000 66 D CA 0.875 54.984 54.000 0.182 0.000 0.923 66 D CB 0.462 41.397 40.800 0.226 0.000 1.101 66 D HN 0.420 nan 8.370 nan 0.000 0.493 67 L N 0.337 121.618 121.223 0.098 0.000 2.381 67 L HA 0.545 4.888 4.340 0.005 0.000 0.268 67 L C -1.398 175.509 176.870 0.062 0.000 0.997 67 L CA -0.503 54.366 54.840 0.049 0.000 0.818 67 L CB 2.598 44.602 42.059 -0.092 0.000 1.310 67 L HN -0.182 nan 8.230 nan 0.000 0.416 68 M N 3.354 123.002 119.600 0.079 0.000 2.457 68 M HA 0.561 5.044 4.480 0.005 0.000 0.300 68 M C -1.855 174.576 176.300 0.219 0.000 1.141 68 M CA -0.441 54.935 55.300 0.126 0.000 0.901 68 M CB 1.727 34.432 32.600 0.175 0.000 1.687 68 M HN 0.505 nan 8.290 nan 0.000 0.449 69 F N 2.592 122.676 119.950 0.223 0.000 2.469 69 F HA 0.551 5.080 4.527 0.005 0.000 0.332 69 F C -0.006 175.794 175.800 -0.000 0.000 1.103 69 F CA -0.804 57.267 58.000 0.117 0.000 0.979 69 F CB 1.505 40.523 39.000 0.030 0.000 1.137 69 F HN 0.501 nan 8.300 nan 0.000 0.463 70 R N 3.054 123.661 120.500 0.177 0.000 2.246 70 R HA 0.670 5.013 4.340 0.005 0.000 0.332 70 R C -1.912 174.109 176.300 -0.464 0.000 0.974 70 R CA -0.298 55.570 56.100 -0.385 0.000 0.837 70 R CB 0.754 30.852 30.300 -0.337 0.000 1.145 70 R HN 0.495 nan 8.270 nan 0.000 0.467 71 V N 4.687 124.258 119.914 -0.572 0.000 2.398 71 V HA 0.306 4.429 4.120 0.005 0.000 0.286 71 V C -0.497 175.260 176.094 -0.562 0.000 1.026 71 V CA -0.775 61.234 62.300 -0.485 0.000 0.868 71 V CB 1.392 33.009 31.823 -0.345 0.000 0.982 71 V HN 0.816 nan 8.190 nan 0.000 0.443 72 H N 2.423 121.379 119.070 -0.190 0.000 2.459 72 H HA 0.835 5.394 4.556 0.005 0.000 0.332 72 H C 0.045 175.341 175.328 -0.053 0.000 1.094 72 H CA 0.083 56.080 56.048 -0.085 0.000 1.224 72 H CB 1.781 31.512 29.762 -0.051 0.000 1.449 72 H HN 0.951 nan 8.280 nan 0.000 0.484 73 A N 2.206 125.116 122.820 0.151 0.000 2.589 73 A HA 0.345 4.668 4.320 0.005 0.000 0.296 73 A C 0.347 178.048 177.584 0.195 0.000 1.062 73 A CA -0.884 51.224 52.037 0.119 0.000 0.686 73 A CB 1.511 20.543 19.000 0.054 0.000 1.282 73 A HN 0.844 nan 8.150 nan 0.000 0.404 74 R N -0.021 120.573 120.500 0.157 0.000 2.236 74 R HA 0.038 4.381 4.340 0.005 0.000 0.208 74 R C 0.434 176.877 176.300 0.239 0.000 1.036 74 R CA 1.451 57.660 56.100 0.183 0.000 1.001 74 R CB 0.205 30.570 30.300 0.109 0.000 0.896 74 R HN 0.795 nan 8.270 nan 0.000 0.464 75 T N -2.141 112.498 114.554 0.142 0.000 2.933 75 T HA 0.263 4.616 4.350 0.005 0.000 0.305 75 T C 0.751 175.370 174.700 -0.135 0.000 1.092 75 T CA -0.755 61.347 62.100 0.004 0.000 1.008 75 T CB 1.818 70.692 68.868 0.010 0.000 1.102 75 T HN -0.059 nan 8.240 nan 0.000 0.469 76 L N 2.672 123.651 121.223 -0.407 0.000 2.362 76 L HA 0.008 4.350 4.340 0.005 0.000 0.219 76 L C 2.708 179.456 176.870 -0.205 0.000 1.134 76 L CA 0.720 55.337 54.840 -0.372 0.000 0.807 76 L CB -0.408 41.303 42.059 -0.580 0.000 0.927 76 L HN 0.724 nan 8.230 nan 0.000 0.447 77 S N -0.109 115.508 115.700 -0.138 0.000 2.368 77 S HA -0.179 4.294 4.470 0.005 0.000 0.225 77 S C 1.428 176.024 174.600 -0.007 0.000 1.030 77 S CA 1.393 59.558 58.200 -0.059 0.000 0.999 77 S CB -0.139 63.051 63.200 -0.017 0.000 0.844 77 S HN 0.487 nan 8.310 nan 0.000 0.459 78 D N 0.910 121.326 120.400 0.028 0.000 2.144 78 D HA -0.037 4.606 4.640 0.005 0.000 0.200 78 D C 2.015 178.243 176.300 -0.119 0.000 0.978 78 D CA 1.103 55.163 54.000 0.100 0.000 0.833 78 D CB -0.809 40.127 40.800 0.226 0.000 0.961 78 D HN 0.307 nan 8.370 nan 0.000 0.470 79 T N 0.942 115.436 114.554 -0.099 0.000 2.788 79 T HA -0.199 4.154 4.350 0.005 0.000 0.268 79 T C 1.896 176.551 174.700 -0.074 0.000 1.044 79 T CA 1.291 63.331 62.100 -0.101 0.000 1.139 79 T CB -0.141 68.695 68.868 -0.053 0.000 0.867 79 T HN 0.232 nan 8.240 nan 0.000 0.454 80 Q N 0.342 120.097 119.800 -0.075 0.000 2.050 80 Q HA -0.170 4.173 4.340 0.005 0.000 0.202 80 Q C 2.464 178.420 176.000 -0.073 0.000 0.980 80 Q CA 1.216 56.989 55.803 -0.050 0.000 0.840 80 Q CB -0.027 28.681 28.738 -0.049 0.000 0.898 80 Q HN 0.382 nan 8.270 nan 0.000 0.424 81 Q N -0.290 119.458 119.800 -0.087 0.000 2.084 81 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 81 Q C 1.932 177.762 176.000 -0.284 0.000 0.978 81 Q CA 1.412 57.178 55.803 -0.060 0.000 0.844 81 Q CB -0.490 28.357 28.738 0.182 0.000 0.898 81 Q HN 0.443 nan 8.270 nan 0.000 0.426 82 F N 1.191 120.613 119.950 -0.879 0.000 2.075 82 F HA -0.179 4.350 4.527 0.005 0.000 0.297 82 F C 2.056 177.619 175.800 -0.396 0.000 1.113 82 F CA 1.196 58.556 58.000 -1.066 0.000 1.218 82 F CB -0.394 37.863 39.000 -1.239 0.000 0.984 82 F HN -0.036 nan 8.300 nan 0.000 0.472 83 L N -0.626 120.405 121.223 -0.319 0.000 2.083 83 L HA -0.219 4.124 4.340 0.005 0.000 0.209 83 L C 2.781 179.588 176.870 -0.104 0.000 1.083 83 L CA 1.468 56.206 54.840 -0.170 0.000 0.752 83 L CB -0.900 41.222 42.059 0.105 0.000 0.899 83 L HN 0.282 nan 8.230 nan 0.000 0.433 84 S N -0.392 115.245 115.700 -0.105 0.000 2.348 84 S HA -0.192 4.281 4.470 0.005 0.000 0.221 84 S C 2.176 176.713 174.600 -0.105 0.000 1.033 84 S CA 1.265 59.424 58.200 -0.067 0.000 1.010 84 S CB -0.119 63.059 63.200 -0.036 0.000 0.891 84 S HN 0.447 nan 8.310 nan 0.000 0.442 85 A N 1.022 123.764 122.820 -0.131 0.000 1.873 85 A HA -0.118 4.205 4.320 0.005 0.000 0.218 85 A C 2.009 179.490 177.584 -0.171 0.000 1.193 85 A CA 2.024 54.000 52.037 -0.103 0.000 0.629 85 A CB -1.301 17.687 19.000 -0.020 0.000 0.826 85 A HN 0.686 nan 8.150 nan 0.000 0.447 86 F N 0.152 119.809 119.950 -0.489 0.000 2.095 86 F HA -0.191 4.339 4.527 0.005 0.000 0.298 86 F C 2.274 177.881 175.800 -0.322 0.000 1.104 86 F CA 2.202 59.916 58.000 -0.476 0.000 1.232 86 F CB -0.376 38.203 39.000 -0.703 0.000 0.987 86 F HN 0.174 nan 8.300 nan 0.000 0.475 87 M N -0.187 119.179 119.600 -0.390 0.000 2.358 87 M HA -0.086 4.397 4.480 0.005 0.000 0.264 87 M C 2.255 178.342 176.300 -0.355 0.000 1.064 87 M CA 1.366 56.413 55.300 -0.420 0.000 1.093 87 M CB -0.853 31.672 32.600 -0.126 0.000 1.401 87 M HN 0.360 nan 8.290 nan 0.000 0.440 88 G N -0.086 108.553 108.800 -0.267 0.000 2.494 88 G HA2 -0.071 3.892 3.960 0.005 0.000 0.216 88 G HA3 -0.071 3.892 3.960 0.005 0.000 0.216 88 G C 0.778 175.549 174.900 -0.215 0.000 1.140 88 G CA 0.558 45.539 45.100 -0.199 0.000 0.801 88 G HN 0.499 nan 8.290 nan 0.000 0.536 89 T N -1.825 112.571 114.554 -0.263 0.000 2.855 89 T HA 0.098 4.451 4.350 0.005 0.000 0.322 89 T C 1.436 175.993 174.700 -0.237 0.000 1.088 89 T CA 0.079 62.051 62.100 -0.213 0.000 1.104 89 T CB 1.440 70.185 68.868 -0.206 0.000 0.996 89 T HN 0.263 nan 8.240 nan 0.000 0.549 90 R N 0.591 121.010 120.500 -0.135 0.000 2.091 90 R HA -0.041 4.302 4.340 0.005 0.000 0.238 90 R C 2.410 178.665 176.300 -0.074 0.000 1.136 90 R CA 1.514 57.555 56.100 -0.098 0.000 0.959 90 R CB -0.558 29.759 30.300 0.028 0.000 0.856 90 R HN 0.801 nan 8.270 nan 0.000 0.437 91 L N -0.115 121.070 121.223 -0.063 0.000 1.989 91 L HA -0.084 4.259 4.340 0.005 0.000 0.211 91 L C 2.273 178.861 176.870 -0.470 0.000 1.071 91 L CA 1.978 56.698 54.840 -0.201 0.000 0.749 91 L CB -0.852 41.041 42.059 -0.277 0.000 0.890 91 L HN 0.463 nan 8.230 nan 0.000 0.431 92 G N -0.253 108.152 108.800 -0.659 0.000 2.469 92 G HA2 -0.282 3.680 3.960 0.005 0.000 0.220 92 G HA3 -0.282 3.680 3.960 0.005 0.000 0.220 92 G C 1.511 176.104 174.900 -0.512 0.000 1.136 92 G CA 0.780 45.371 45.100 -0.848 0.000 0.759 92 G HN 0.432 nan 8.290 nan 0.000 0.562 93 R N -0.248 119.990 120.500 -0.436 0.000 2.285 93 R HA -0.004 4.339 4.340 0.005 0.000 0.213 93 R C 0.828 176.886 176.300 -0.403 0.000 1.068 93 R CA 0.813 56.671 56.100 -0.402 0.000 1.004 93 R CB -0.167 29.864 30.300 -0.447 0.000 0.873 93 R HN 0.428 nan 8.270 nan 0.000 0.467 94 H N 0.031 119.012 119.070 -0.148 0.000 2.487 94 H HA 0.304 4.863 4.556 0.005 0.000 0.290 94 H C -0.080 175.135 175.328 -0.189 0.000 1.081 94 H CA -0.037 55.956 56.048 -0.091 0.000 1.116 94 H CB 0.236 30.023 29.762 0.043 0.000 1.560 94 H HN 0.000 nan 8.280 nan 0.000 0.548 95 L N 1.259 122.397 121.223 -0.142 0.000 2.341 95 L HA 0.299 4.642 4.340 0.005 0.000 0.278 95 L C 0.055 176.939 176.870 0.022 0.000 1.005 95 L CA -0.631 54.136 54.840 -0.121 0.000 0.818 95 L CB 2.110 44.014 42.059 -0.259 0.000 1.259 95 L HN -0.054 nan 8.230 nan 0.000 0.418 96 T N 0.646 115.247 114.554 0.079 0.000 2.727 96 T HA 0.178 4.531 4.350 0.005 0.000 0.298 96 T C 0.321 175.102 174.700 0.136 0.000 0.942 96 T CA -0.605 61.552 62.100 0.096 0.000 0.997 96 T CB 0.746 69.665 68.868 0.086 0.000 0.917 96 T HN 0.647 nan 8.240 nan 0.000 0.487 97 S N 2.962 118.743 115.700 0.136 0.000 2.498 97 S HA 0.429 4.902 4.470 0.005 0.000 0.281 97 S C 1.022 175.558 174.600 -0.107 0.000 1.265 97 S CA -0.642 57.569 58.200 0.019 0.000 1.071 97 S CB 0.852 64.086 63.200 0.057 0.000 0.894 97 S HN 0.798 nan 8.310 nan 0.000 0.491 98 G N 2.916 111.576 108.800 -0.233 0.000 3.137 98 G HA2 0.603 4.566 3.960 0.005 0.000 0.163 98 G HA3 0.603 4.566 3.960 0.005 0.000 0.163 98 G C 0.505 175.302 174.900 -0.172 0.000 1.602 98 G CA -0.497 44.512 45.100 -0.151 0.000 1.067 98 G HN 1.073 nan 8.290 nan 0.000 0.568 99 G N -1.319 107.390 108.800 -0.151 0.000 2.569 99 G HA2 0.466 4.429 3.960 0.005 0.000 0.249 99 G HA3 0.466 4.429 3.960 0.005 0.000 0.249 99 G C -1.311 173.484 174.900 -0.176 0.000 1.216 99 G CA -0.077 44.945 45.100 -0.129 0.000 0.845 99 G HN 0.669 nan 8.290 nan 0.000 0.568 100 L N 0.472 121.605 121.223 -0.150 0.000 2.470 100 L HA 0.714 5.057 4.340 0.005 0.000 0.268 100 L C -1.058 175.659 176.870 -0.254 0.000 0.964 100 L CA -0.542 54.180 54.840 -0.197 0.000 0.839 100 L CB 1.737 43.709 42.059 -0.144 0.000 1.276 100 L HN 0.460 nan 8.230 nan 0.000 0.403 101 L N 4.673 125.687 121.223 -0.349 0.000 2.409 101 L HA 0.661 5.004 4.340 0.005 0.000 0.262 101 L C -1.064 175.519 176.870 -0.478 0.000 0.992 101 L CA -0.744 53.906 54.840 -0.318 0.000 0.817 101 L CB 2.381 44.373 42.059 -0.111 0.000 1.350 101 L HN 0.570 nan 8.230 nan 0.000 0.411 102 H N 0.826 119.947 119.070 0.085 0.000 2.821 102 H HA 0.834 5.393 4.556 0.005 0.000 0.373 102 H C -0.562 174.868 175.328 0.170 0.000 1.165 102 H CA -0.914 55.201 56.048 0.111 0.000 1.154 102 H CB 2.591 32.412 29.762 0.098 0.000 1.765 102 H HN 0.748 nan 8.280 nan 0.000 0.549 103 G N 0.166 109.184 108.800 0.364 0.000 2.673 103 G HA2 0.381 4.344 3.960 0.005 0.000 0.292 103 G HA3 0.381 4.344 3.960 0.005 0.000 0.292 103 G C -1.656 173.487 174.900 0.405 0.000 1.450 103 G CA -0.485 44.843 45.100 0.380 0.000 0.837 103 G HN 0.476 nan 8.290 nan 0.000 0.505 104 V N 1.080 121.137 119.914 0.238 0.000 2.472 104 V HA 0.734 4.857 4.120 0.005 0.000 0.290 104 V C 0.626 176.800 176.094 0.134 0.000 1.037 104 V CA -0.104 62.180 62.300 -0.028 0.000 0.908 104 V CB 1.561 33.164 31.823 -0.367 0.000 0.985 104 V HN 1.367 nan 8.190 nan 0.000 0.454 105 S N 6.265 121.998 115.700 0.055 0.000 2.523 105 S HA 0.574 5.047 4.470 0.005 0.000 0.275 105 S C -0.453 174.141 174.600 -0.009 0.000 1.281 105 S CA -0.423 57.781 58.200 0.006 0.000 1.050 105 S CB 1.036 64.176 63.200 -0.100 0.000 0.937 105 S HN 0.859 nan 8.310 nan 0.000 0.492 106 K N 1.254 121.672 120.400 0.030 0.000 2.466 106 K HA 0.417 4.740 4.320 0.005 0.000 0.260 106 K C -0.864 175.695 176.600 -0.068 0.000 1.011 106 K CA -0.965 55.255 56.287 -0.111 0.000 0.871 106 K CB 1.492 33.742 32.500 -0.418 0.000 1.404 106 K HN 0.641 nan 8.250 nan 0.000 0.450 107 K N 1.907 122.246 120.400 -0.101 0.000 2.270 107 K HA 0.248 4.571 4.320 0.005 0.000 0.276 107 K C -2.342 174.219 176.600 -0.066 0.000 1.023 107 K CA -1.637 54.611 56.287 -0.065 0.000 0.955 107 K CB 0.379 32.838 32.500 -0.068 0.000 0.975 107 K HN 0.352 nan 8.250 nan 0.000 0.471 108 P HA 0.036 nan 4.420 nan 0.000 0.267 108 P C 0.112 177.339 177.300 -0.123 0.000 1.205 108 P CA -0.012 63.074 63.100 -0.025 0.000 0.765 108 P CB 0.684 32.393 31.700 0.014 0.000 0.828 109 T N 0.981 115.400 114.554 -0.226 0.000 2.937 109 T HA -0.056 4.297 4.350 0.005 0.000 0.260 109 T C 0.779 175.205 174.700 -0.458 0.000 1.051 109 T CA 1.549 63.394 62.100 -0.425 0.000 1.141 109 T CB -0.414 68.000 68.868 -0.756 0.000 0.879 109 T HN 0.398 nan 8.240 nan 0.000 0.459 110 Y N -0.070 120.170 120.300 -0.100 0.000 2.498 110 Y HA 0.367 4.921 4.550 0.006 0.000 0.259 110 Y C 2.219 177.600 175.900 -0.865 0.000 1.086 110 Y CA -0.905 57.006 58.100 -0.315 0.000 1.287 110 Y CB -0.591 37.788 38.460 -0.135 0.000 1.146 110 Y HN -0.054 nan 8.280 nan 0.000 0.523 111 V N 0.323 119.900 119.914 -0.562 0.000 2.490 111 V HA -0.309 3.814 4.120 0.005 0.000 0.250 111 V C 2.498 178.354 176.094 -0.398 0.000 1.061 111 V CA 1.844 63.757 62.300 -0.644 0.000 1.064 111 V CB -1.095 30.701 31.823 -0.044 0.000 0.670 111 V HN 0.455 nan 8.190 nan 0.000 0.461 112 A N 0.405 123.080 122.820 -0.242 0.000 1.972 112 A HA -0.083 4.240 4.320 0.005 0.000 0.219 112 A C 2.192 179.715 177.584 -0.102 0.000 1.169 112 A CA 1.753 53.721 52.037 -0.116 0.000 0.635 112 A CB -0.830 18.122 19.000 -0.081 0.000 0.810 112 A HN 0.572 nan 8.150 nan 0.000 0.446 113 G N -1.648 107.043 108.800 -0.181 0.000 3.181 113 G HA2 0.370 4.333 3.960 0.005 0.000 0.219 113 G HA3 0.370 4.333 3.960 0.005 0.000 0.219 113 G C 0.046 174.978 174.900 0.053 0.000 1.182 113 G CA -0.377 44.682 45.100 -0.068 0.000 0.791 113 G HN 0.209 nan 8.290 nan 0.000 0.537 114 F N 0.481 120.481 119.950 0.083 0.000 2.370 114 F HA 0.464 4.993 4.527 0.004 0.000 0.319 114 F C -1.731 174.099 175.800 0.051 0.000 1.129 114 F CA -3.502 54.539 58.000 0.069 0.000 1.109 114 F CB 0.303 39.350 39.000 0.079 0.000 1.262 114 F HN -0.174 nan 8.300 nan 0.000 0.534 115 P HA 0.010 nan 4.420 nan 0.000 0.269 115 P C 0.541 177.917 177.300 0.127 0.000 1.217 115 P CA 0.100 63.283 63.100 0.138 0.000 0.783 115 P CB 0.692 32.446 31.700 0.089 0.000 0.898 116 E N 1.193 121.444 120.200 0.086 0.000 2.072 116 E HA -0.164 4.189 4.350 0.005 0.000 0.191 116 E C 1.861 178.499 176.600 0.064 0.000 0.985 116 E CA 1.975 58.418 56.400 0.072 0.000 0.801 116 E CB -0.716 29.015 29.700 0.051 0.000 0.750 116 E HN 0.439 nan 8.360 nan 0.000 0.452 117 S N -0.261 115.469 115.700 0.050 0.000 2.382 117 S HA -0.219 4.254 4.470 0.005 0.000 0.228 117 S C 2.147 176.770 174.600 0.038 0.000 1.027 117 S CA 1.444 59.665 58.200 0.036 0.000 0.991 117 S CB -0.385 62.828 63.200 0.022 0.000 0.823 117 S HN 0.393 nan 8.310 nan 0.000 0.469 118 M N 0.695 120.323 119.600 0.047 0.000 2.319 118 M HA 0.044 4.527 4.480 0.005 0.000 0.265 118 M C 1.935 178.288 176.300 0.088 0.000 1.068 118 M CA 1.270 56.593 55.300 0.038 0.000 1.118 118 M CB -0.107 32.493 32.600 0.000 0.000 1.395 118 M HN 0.268 nan 8.290 nan 0.000 0.435 119 K N -0.867 119.606 120.400 0.121 0.000 2.103 119 K HA -0.065 4.258 4.320 0.005 0.000 0.204 119 K C 1.751 178.402 176.600 0.086 0.000 1.052 119 K CA 1.777 58.142 56.287 0.130 0.000 0.945 119 K CB -0.242 32.330 32.500 0.120 0.000 0.722 119 K HN 0.321 nan 8.250 nan 0.000 0.443 120 T N 1.523 116.115 114.554 0.063 0.000 2.652 120 T HA -0.178 4.175 4.350 0.005 0.000 0.267 120 T C 1.584 176.310 174.700 0.043 0.000 1.039 120 T CA 1.723 63.850 62.100 0.046 0.000 1.153 120 T CB -0.238 68.651 68.868 0.034 0.000 0.863 120 T HN 0.317 nan 8.240 nan 0.000 0.428 121 E N 0.797 121.021 120.200 0.039 0.000 2.077 121 E HA -0.028 4.325 4.350 0.005 0.000 0.193 121 E C 2.182 178.809 176.600 0.045 0.000 0.989 121 E CA 0.778 57.197 56.400 0.031 0.000 0.800 121 E CB -0.353 29.357 29.700 0.016 0.000 0.746 121 E HN 0.361 nan 8.360 nan 0.000 0.452 122 L N 0.853 122.113 121.223 0.062 0.000 2.191 122 L HA -0.216 4.127 4.340 0.005 0.000 0.212 122 L C 2.295 179.210 176.870 0.075 0.000 1.103 122 L CA 1.037 55.926 54.840 0.081 0.000 0.769 122 L CB -0.163 41.968 42.059 0.121 0.000 0.908 122 L HN 0.190 nan 8.230 nan 0.000 0.438 123 Q N -0.356 119.482 119.800 0.064 0.000 2.435 123 Q HA -0.020 4.323 4.340 0.005 0.000 0.207 123 Q C 0.610 176.638 176.000 0.046 0.000 0.956 123 Q CA 0.179 56.014 55.803 0.053 0.000 0.917 123 Q CB 0.172 28.938 28.738 0.046 0.000 0.997 123 Q HN 0.456 nan 8.270 nan 0.000 0.497 124 V N 0.232 120.173 119.914 0.045 0.000 2.715 124 V HA 0.163 4.285 4.120 0.005 0.000 0.299 124 V C -0.159 175.963 176.094 0.046 0.000 1.054 124 V CA -0.809 61.515 62.300 0.040 0.000 1.077 124 V CB 0.928 32.770 31.823 0.032 0.000 0.972 124 V HN 0.088 nan 8.190 nan 0.000 0.484 125 N N 4.250 122.975 118.700 0.042 0.000 2.422 125 N HA 0.391 5.133 4.740 0.005 0.000 0.264 125 N C 0.529 176.069 175.510 0.051 0.000 1.063 125 N CA 0.547 53.625 53.050 0.047 0.000 0.959 125 N CB 1.822 40.334 38.487 0.040 0.000 1.087 125 N HN 0.977 nan 8.380 nan 0.000 0.483 126 G N 1.241 110.079 108.800 0.064 0.000 3.226 126 G HA2 -0.055 3.908 3.960 0.005 0.000 0.190 126 G HA3 -0.055 3.908 3.960 0.005 0.000 0.190 126 G C 0.028 174.971 174.900 0.072 0.000 1.988 126 G CA -0.017 45.126 45.100 0.070 0.000 0.859 126 G HN 0.455 nan 8.290 nan 0.000 0.631 127 E N 1.380 121.632 120.200 0.088 0.000 2.159 127 E HA 0.250 4.603 4.350 0.005 0.000 0.272 127 E C -0.780 175.868 176.600 0.080 0.000 1.138 127 E CA -0.001 56.451 56.400 0.087 0.000 0.915 127 E CB 0.290 30.052 29.700 0.105 0.000 1.028 127 E HN 0.088 nan 8.360 nan 0.000 0.423 128 S N 3.177 118.916 115.700 0.065 0.000 2.468 128 S HA 0.490 4.963 4.470 0.005 0.000 0.190 128 S C -0.096 174.536 174.600 0.052 0.000 1.445 128 S CA -0.557 57.679 58.200 0.059 0.000 1.084 128 S CB 1.076 64.305 63.200 0.048 0.000 1.175 128 S HN 0.511 nan 8.310 nan 0.000 0.484 129 G N 0.854 109.689 108.800 0.057 0.000 2.638 129 G HA2 0.559 4.522 3.960 0.005 0.000 0.302 129 G HA3 0.559 4.522 3.960 0.005 0.000 0.302 129 G C -0.643 174.282 174.900 0.043 0.000 1.365 129 G CA -0.519 44.608 45.100 0.046 0.000 0.987 129 G HN 0.400 nan 8.290 nan 0.000 0.495 130 S N -0.009 115.708 115.700 0.028 0.000 2.617 130 S HA 0.414 4.887 4.470 0.005 0.000 0.269 130 S C 0.789 175.389 174.600 0.001 0.000 1.292 130 S CA -0.463 57.748 58.200 0.019 0.000 1.010 130 S CB 0.888 64.095 63.200 0.012 0.000 0.944 130 S HN 0.723 nan 8.310 nan 0.000 0.536 131 R N 0.123 120.619 120.500 -0.007 0.000 3.322 131 R HA -0.133 4.210 4.340 0.005 0.000 0.253 131 R C -2.498 173.752 176.300 -0.083 0.000 0.987 131 R CA 0.531 56.607 56.100 -0.040 0.000 0.666 131 R CB -1.796 28.471 30.300 -0.054 0.000 1.072 131 R HN 0.451 nan 8.270 nan 0.000 0.447 132 P HA 0.065 nan 4.420 nan 0.000 0.281 132 P C -0.435 176.811 177.300 -0.090 0.000 1.281 132 P CA -0.485 62.585 63.100 -0.050 0.000 0.811 132 P CB 0.518 32.249 31.700 0.051 0.000 1.154 133 Y N -0.483 119.833 120.300 0.027 0.000 2.379 133 Y HA 0.399 4.952 4.550 0.005 0.000 0.337 133 Y C 1.063 176.939 175.900 -0.041 0.000 1.238 133 Y CA 0.251 58.350 58.100 -0.002 0.000 1.405 133 Y CB 0.263 38.692 38.460 -0.051 0.000 1.310 133 Y HN 0.389 nan 8.280 nan 0.000 0.569 134 A N 3.374 126.265 122.820 0.117 0.000 2.371 134 A HA 0.810 5.133 4.320 0.005 0.000 0.311 134 A C -1.329 176.149 177.584 -0.176 0.000 1.068 134 A CA -0.636 51.355 52.037 -0.076 0.000 0.744 134 A CB 0.593 19.604 19.000 0.018 0.000 1.239 134 A HN 0.632 nan 8.150 nan 0.000 0.435 135 I N 1.537 121.924 120.570 -0.305 0.000 2.545 135 I HA 0.512 4.685 4.170 0.005 0.000 0.292 135 I C -0.575 175.483 176.117 -0.099 0.000 1.040 135 I CA -0.683 60.470 61.300 -0.245 0.000 1.068 135 I CB 2.252 39.946 38.000 -0.510 0.000 1.251 135 I HN 0.289 nan 8.210 nan 0.000 0.424 136 V N 6.848 126.707 119.914 -0.092 0.000 2.409 136 V HA 0.508 4.631 4.120 0.005 0.000 0.291 136 V C -0.306 175.734 176.094 -0.089 0.000 1.020 136 V CA -0.428 61.795 62.300 -0.129 0.000 0.848 136 V CB 1.718 33.339 31.823 -0.337 0.000 0.990 136 V HN 0.470 nan 8.190 nan 0.000 0.430 137 I N 7.530 128.082 120.570 -0.030 0.000 2.411 137 I HA 0.400 4.573 4.170 0.005 0.000 0.284 137 I C -2.546 173.482 176.117 -0.148 0.000 1.012 137 I CA -1.987 59.233 61.300 -0.133 0.000 1.119 137 I CB 2.261 40.123 38.000 -0.231 0.000 1.261 137 I HN 0.422 nan 8.210 nan 0.000 0.448 138 P HA 0.380 nan 4.420 nan 0.000 0.275 138 P C -0.708 176.551 177.300 -0.068 0.000 1.228 138 P CA -0.092 62.958 63.100 -0.084 0.000 0.786 138 P CB 0.950 32.610 31.700 -0.067 0.000 0.927 139 I N 1.605 122.197 120.570 0.038 0.000 2.569 139 I HA 0.397 4.570 4.170 0.005 0.000 0.290 139 I C -0.137 176.071 176.117 0.152 0.000 1.088 139 I CA -0.821 60.532 61.300 0.089 0.000 1.047 139 I CB 2.535 40.614 38.000 0.131 0.000 1.237 139 I HN 0.198 nan 8.210 nan 0.000 0.421 140 K N 5.905 126.376 120.400 0.117 0.000 2.426 140 K HA 0.465 4.788 4.320 0.005 0.000 0.254 140 K C -0.956 175.705 176.600 0.101 0.000 0.936 140 K CA -0.780 55.584 56.287 0.128 0.000 0.801 140 K CB 1.563 34.121 32.500 0.096 0.000 1.139 140 K HN 0.358 nan 8.250 nan 0.000 0.424 141 K N 2.216 122.697 120.400 0.135 0.000 2.098 141 K HA 0.122 4.445 4.320 0.005 0.000 0.257 141 K C -0.282 176.357 176.600 0.066 0.000 0.999 141 K CA -0.472 55.788 56.287 -0.045 0.000 0.924 141 K CB 0.953 33.227 32.500 -0.375 0.000 1.028 141 K HN 0.824 nan 8.250 nan 0.000 0.466 142 D N -0.592 119.818 120.400 0.017 0.000 2.423 142 D HA 0.184 4.827 4.640 0.005 0.000 0.255 142 D C 0.857 177.243 176.300 0.144 0.000 1.174 142 D CA -0.471 53.594 54.000 0.108 0.000 1.008 142 D CB 0.456 41.327 40.800 0.119 0.000 1.101 142 D HN 0.351 nan 8.370 nan 0.000 0.516 143 A N 0.409 123.347 122.820 0.195 0.000 1.883 143 A HA -0.246 4.077 4.320 0.005 0.000 0.217 143 A C 1.910 179.592 177.584 0.164 0.000 1.186 143 A CA 1.920 54.105 52.037 0.247 0.000 0.624 143 A CB -1.000 18.107 19.000 0.179 0.000 0.822 143 A HN 0.651 nan 8.150 nan 0.000 0.444 144 E N -0.799 119.476 120.200 0.125 0.000 2.114 144 E HA -0.247 4.106 4.350 0.005 0.000 0.199 144 E C 1.701 178.240 176.600 -0.101 0.000 1.008 144 E CA 1.467 57.914 56.400 0.077 0.000 0.810 144 E CB -0.408 29.422 29.700 0.218 0.000 0.739 144 E HN 0.823 nan 8.360 nan 0.000 0.456 145 W N -0.063 120.957 121.300 -0.467 0.000 2.338 145 W HA -0.234 4.426 4.660 0.000 0.000 0.304 145 W C 1.200 177.400 176.519 -0.532 0.000 1.212 145 W CA 1.424 58.307 57.345 -0.770 0.000 1.264 145 W CB -0.553 28.338 29.460 -0.949 0.000 1.142 145 W HN 0.205 nan 8.180 nan 0.000 0.512 146 W N 0.287 121.608 121.300 0.035 0.000 2.436 146 W HA 0.011 4.674 4.660 0.006 0.000 0.284 146 W C 2.732 179.191 176.519 -0.100 0.000 1.225 146 W CA 1.249 58.573 57.345 -0.034 0.000 1.271 146 W CB -0.991 28.518 29.460 0.081 0.000 1.114 146 W HN -0.128 nan 8.180 nan 0.000 0.559 147 A N 0.480 123.353 122.820 0.089 0.000 2.067 147 A HA -0.018 4.305 4.320 0.005 0.000 0.219 147 A C 1.079 178.631 177.584 -0.054 0.000 1.158 147 A CA 0.545 52.601 52.037 0.033 0.000 0.661 147 A CB -0.897 18.126 19.000 0.037 0.000 0.801 147 A HN 0.145 nan 8.150 nan 0.000 0.452 148 L N 1.531 122.651 121.223 -0.172 0.000 2.483 148 L HA 0.047 4.390 4.340 0.005 0.000 0.275 148 L C 0.570 177.337 176.870 -0.171 0.000 1.220 148 L CA -0.398 54.309 54.840 -0.223 0.000 0.833 148 L CB 0.271 42.079 42.059 -0.419 0.000 1.102 148 L HN 0.534 nan 8.230 nan 0.000 0.490 149 D N 1.581 121.905 120.400 -0.128 0.000 2.354 149 D HA -0.017 4.626 4.640 0.005 0.000 0.247 149 D C 0.466 176.707 176.300 -0.098 0.000 1.138 149 D CA -0.568 53.384 54.000 -0.080 0.000 0.958 149 D CB 1.255 42.026 40.800 -0.047 0.000 1.144 149 D HN 0.470 nan 8.370 nan 0.000 0.458 150 Q N 0.233 120.012 119.800 -0.035 0.000 2.112 150 Q HA -0.262 4.081 4.340 0.005 0.000 0.206 150 Q C 1.942 177.934 176.000 -0.014 0.000 0.987 150 Q CA 2.211 58.020 55.803 0.009 0.000 0.858 150 Q CB -0.188 28.580 28.738 0.050 0.000 0.905 150 Q HN 0.716 nan 8.270 nan 0.000 0.420 151 E N -1.216 118.970 120.200 -0.022 0.000 2.106 151 E HA -0.191 4.162 4.350 0.005 0.000 0.192 151 E C 1.729 178.298 176.600 -0.052 0.000 0.984 151 E CA 0.922 57.312 56.400 -0.017 0.000 0.806 151 E CB -0.214 29.482 29.700 -0.007 0.000 0.750 151 E HN 0.467 nan 8.360 nan 0.000 0.458 152 A N 1.288 124.050 122.820 -0.097 0.000 1.877 152 A HA -0.163 4.160 4.320 0.005 0.000 0.216 152 A C 2.197 179.652 177.584 -0.216 0.000 1.186 152 A CA 1.427 53.384 52.037 -0.132 0.000 0.620 152 A CB -0.440 18.466 19.000 -0.156 0.000 0.822 152 A HN 0.159 nan 8.150 nan 0.000 0.443 153 R N -1.007 119.277 120.500 -0.361 0.000 2.075 153 R HA -0.084 4.259 4.340 0.005 0.000 0.232 153 R C 2.314 178.319 176.300 -0.493 0.000 1.126 153 R CA 1.798 57.533 56.100 -0.607 0.000 0.963 153 R CB -0.674 29.151 30.300 -0.792 0.000 0.858 153 R HN 0.566 nan 8.270 nan 0.000 0.435 154 T N 0.919 115.288 114.554 -0.309 0.000 2.720 154 T HA -0.169 4.184 4.350 0.005 0.000 0.268 154 T C 1.930 176.664 174.700 0.058 0.000 1.037 154 T CA 1.426 63.453 62.100 -0.120 0.000 1.144 154 T CB -0.282 68.628 68.868 0.070 0.000 0.864 154 T HN 0.370 nan 8.240 nan 0.000 0.444 155 A N 1.335 124.166 122.820 0.019 0.000 1.883 155 A HA -0.047 4.276 4.320 0.005 0.000 0.217 155 A C 2.332 179.949 177.584 0.055 0.000 1.186 155 A CA 1.393 53.461 52.037 0.051 0.000 0.624 155 A CB -0.934 18.077 19.000 0.018 0.000 0.822 155 A HN 0.481 nan 8.150 nan 0.000 0.444 156 L N -1.453 119.788 121.223 0.030 0.000 2.056 156 L HA -0.182 4.161 4.340 0.005 0.000 0.207 156 L C 2.708 179.663 176.870 0.142 0.000 1.078 156 L CA 1.007 55.911 54.840 0.107 0.000 0.749 156 L CB -0.424 41.757 42.059 0.203 0.000 0.901 156 L HN 0.297 nan 8.230 nan 0.000 0.433 157 M N -0.733 118.939 119.600 0.121 0.000 2.229 157 M HA -0.192 4.291 4.480 0.005 0.000 0.264 157 M C 2.182 178.600 176.300 0.197 0.000 1.063 157 M CA 1.391 56.819 55.300 0.213 0.000 1.114 157 M CB -1.009 31.700 32.600 0.181 0.000 1.387 157 M HN 0.304 nan 8.290 nan 0.000 0.420 158 Q N 0.105 119.966 119.800 0.102 0.000 2.124 158 Q HA -0.215 4.128 4.340 0.005 0.000 0.202 158 Q C 1.984 177.862 176.000 -0.202 0.000 0.977 158 Q CA 1.663 57.247 55.803 -0.366 0.000 0.850 158 Q CB 0.010 28.651 28.738 -0.161 0.000 0.901 158 Q HN 0.598 nan 8.270 nan 0.000 0.429 159 E N -0.765 119.411 120.200 -0.039 0.000 2.077 159 E HA -0.286 4.067 4.350 0.005 0.000 0.193 159 E C 1.865 178.464 176.600 -0.002 0.000 0.989 159 E CA 1.354 57.743 56.400 -0.018 0.000 0.800 159 E CB -0.149 29.567 29.700 0.027 0.000 0.746 159 E HN 0.499 nan 8.360 nan 0.000 0.452 160 H N -0.061 118.985 119.070 -0.040 0.000 2.290 160 H HA -0.103 4.456 4.556 0.005 0.000 0.298 160 H C 1.989 177.290 175.328 -0.044 0.000 1.087 160 H CA 2.722 58.755 56.048 -0.023 0.000 1.291 160 H CB -0.499 29.274 29.762 0.020 0.000 1.369 160 H HN 0.054 nan 8.280 nan 0.000 0.492 161 T N -0.103 114.354 114.554 -0.161 0.000 2.788 161 T HA -0.193 4.160 4.350 0.005 0.000 0.268 161 T C 1.950 176.526 174.700 -0.207 0.000 1.044 161 T CA 1.509 63.467 62.100 -0.236 0.000 1.139 161 T CB -0.290 68.405 68.868 -0.288 0.000 0.867 161 T HN 0.331 nan 8.240 nan 0.000 0.454 162 Q N 1.311 120.995 119.800 -0.194 0.000 2.050 162 Q HA 0.031 4.374 4.340 0.005 0.000 0.202 162 Q C 2.357 178.301 176.000 -0.093 0.000 0.980 162 Q CA 1.809 57.533 55.803 -0.133 0.000 0.840 162 Q CB -0.718 27.950 28.738 -0.117 0.000 0.898 162 Q HN 0.495 nan 8.270 nan 0.000 0.424 163 A N 0.006 122.767 122.820 -0.098 0.000 1.940 163 A HA -0.108 4.215 4.320 0.005 0.000 0.219 163 A C 2.175 179.746 177.584 -0.022 0.000 1.176 163 A CA 2.034 54.030 52.037 -0.070 0.000 0.631 163 A CB -0.979 17.963 19.000 -0.098 0.000 0.814 163 A HN 0.515 nan 8.150 nan 0.000 0.446 164 A N -1.208 121.561 122.820 -0.085 0.000 2.147 164 A HA 0.352 4.675 4.320 0.005 0.000 0.211 164 A C 1.998 179.641 177.584 0.098 0.000 1.160 164 A CA 0.521 52.551 52.037 -0.012 0.000 0.781 164 A CB -0.351 18.540 19.000 -0.183 0.000 0.842 164 A HN 0.418 nan 8.150 nan 0.000 0.475 165 L N 0.347 121.580 121.223 0.017 0.000 2.012 165 L HA -0.128 4.215 4.340 0.005 0.000 0.210 165 L C -0.406 176.470 176.870 0.009 0.000 1.073 165 L CA 1.656 56.504 54.840 0.014 0.000 0.748 165 L CB -1.209 40.837 42.059 -0.022 0.000 0.891 165 L HN 0.255 nan 8.230 nan 0.000 0.431 166 P HA -0.226 nan 4.420 nan 0.000 0.218 166 P C 0.909 178.058 177.300 -0.252 0.000 1.146 166 P CA 1.755 64.737 63.100 -0.197 0.000 0.820 166 P CB -0.163 31.329 31.700 -0.347 0.000 0.778 167 Y N -1.436 118.851 120.300 -0.022 0.000 2.511 167 Y HA 0.127 4.680 4.550 0.005 0.000 0.279 167 Y C 2.433 178.355 175.900 0.037 0.000 1.157 167 Y CA -0.038 58.062 58.100 0.001 0.000 1.300 167 Y CB -0.891 37.556 38.460 -0.021 0.000 1.052 167 Y HN -0.154 nan 8.280 nan 0.000 0.529 168 L N -0.028 121.280 121.223 0.142 0.000 2.187 168 L HA -0.255 4.088 4.340 0.005 0.000 0.213 168 L C 2.265 179.194 176.870 0.098 0.000 1.100 168 L CA 1.345 56.259 54.840 0.122 0.000 0.765 168 L CB -0.222 41.890 42.059 0.088 0.000 0.904 168 L HN 0.221 nan 8.230 nan 0.000 0.437 169 K N -0.640 119.797 120.400 0.062 0.000 2.032 169 K HA -0.184 4.139 4.320 0.005 0.000 0.209 169 K C 1.801 178.445 176.600 0.074 0.000 1.048 169 K CA 2.097 58.413 56.287 0.048 0.000 0.927 169 K CB -0.215 32.292 32.500 0.011 0.000 0.712 169 K HN 0.446 nan 8.250 nan 0.000 0.441 170 T N -2.717 111.897 114.554 0.099 0.000 3.054 170 T HA 0.203 4.556 4.350 0.005 0.000 0.255 170 T C 0.307 175.101 174.700 0.156 0.000 1.035 170 T CA -0.432 61.738 62.100 0.118 0.000 0.941 170 T CB 0.487 69.426 68.868 0.119 0.000 1.026 170 T HN -0.200 nan 8.240 nan 0.000 0.533 171 V N 1.562 121.587 119.914 0.186 0.000 2.483 171 V HA 0.485 4.608 4.120 0.005 0.000 0.297 171 V C -0.370 175.858 176.094 0.223 0.000 1.027 171 V CA -1.301 61.134 62.300 0.224 0.000 0.855 171 V CB 1.987 33.989 31.823 0.297 0.000 0.995 171 V HN 0.306 nan 8.190 nan 0.000 0.424 172 K N 4.887 125.406 120.400 0.198 0.000 2.118 172 K HA 0.645 4.968 4.320 0.005 0.000 0.267 172 K C -0.417 176.297 176.600 0.190 0.000 0.991 172 K CA -0.652 55.740 56.287 0.175 0.000 0.916 172 K CB 1.161 33.747 32.500 0.144 0.000 1.041 172 K HN 0.802 nan 8.250 nan 0.000 0.455 173 K N 2.340 122.820 120.400 0.134 0.000 2.477 173 K HA 0.445 4.768 4.320 0.005 0.000 0.255 173 K C -1.728 174.871 176.600 -0.002 0.000 0.952 173 K CA -1.001 55.285 56.287 -0.001 0.000 0.826 173 K CB 2.099 34.663 32.500 0.107 0.000 1.331 173 K HN 0.515 nan 8.250 nan 0.000 0.437 174 K N 2.200 122.546 120.400 -0.090 0.000 2.542 174 K HA 0.364 4.687 4.320 0.005 0.000 0.259 174 K C -2.147 174.377 176.600 -0.126 0.000 0.932 174 K CA -0.870 55.391 56.287 -0.043 0.000 0.820 174 K CB 1.787 34.339 32.500 0.087 0.000 1.345 174 K HN 0.560 nan 8.250 nan 0.000 0.432 175 L N 4.016 125.103 121.223 -0.227 0.000 2.341 175 L HA 0.553 4.896 4.340 0.005 0.000 0.278 175 L C -1.931 174.748 176.870 -0.319 0.000 1.005 175 L CA -0.226 54.512 54.840 -0.170 0.000 0.818 175 L CB 1.073 43.053 42.059 -0.131 0.000 1.259 175 L HN 0.568 nan 8.230 nan 0.000 0.418 176 Y N 3.248 123.580 120.300 0.052 0.000 2.364 176 Y HA 0.472 5.025 4.550 0.004 0.000 0.340 176 Y C -0.154 175.787 175.900 0.069 0.000 0.975 176 Y CA -0.648 57.527 58.100 0.126 0.000 1.089 176 Y CB 1.504 40.093 38.460 0.215 0.000 1.192 176 Y HN 0.467 nan 8.280 nan 0.000 0.454 177 H N 1.670 120.917 119.070 0.295 0.000 2.761 177 H HA 0.120 4.679 4.556 0.005 0.000 0.284 177 H C 0.286 175.685 175.328 0.118 0.000 1.105 177 H CA 0.039 56.201 56.048 0.189 0.000 1.352 177 H CB 1.786 31.624 29.762 0.126 0.000 1.423 177 H HN 0.702 nan 8.280 nan 0.000 0.464 178 S N 2.540 118.298 115.700 0.097 0.000 2.505 178 S HA 0.000 4.473 4.470 0.005 0.000 0.216 178 S C 0.546 175.168 174.600 0.037 0.000 1.018 178 S CA -0.266 57.995 58.200 0.102 0.000 0.911 178 S CB 0.328 63.582 63.200 0.091 0.000 0.818 178 S HN 0.559 nan 8.310 nan 0.000 0.497 179 T N 1.905 116.425 114.554 -0.056 0.000 2.905 179 T HA 0.396 4.749 4.350 0.005 0.000 0.299 179 T C 1.313 176.000 174.700 -0.023 0.000 1.024 179 T CA 1.004 63.060 62.100 -0.073 0.000 1.151 179 T CB 0.407 69.177 68.868 -0.163 0.000 0.987 179 T HN 0.711 nan 8.240 nan 0.000 0.535 180 G N 2.207 110.998 108.800 -0.016 0.000 2.217 180 G HA2 -0.242 3.721 3.960 0.005 0.000 0.246 180 G HA3 -0.242 3.721 3.960 0.005 0.000 0.246 180 G C 0.741 175.657 174.900 0.026 0.000 0.990 180 G CA 0.271 45.369 45.100 -0.003 0.000 0.627 180 G HN 0.657 nan 8.290 nan 0.000 0.522 181 L N 0.507 121.766 121.223 0.060 0.000 2.556 181 L HA 0.400 4.743 4.340 0.005 0.000 0.226 181 L C 1.059 178.005 176.870 0.126 0.000 1.089 181 L CA 0.931 55.827 54.840 0.094 0.000 0.864 181 L CB 0.032 42.188 42.059 0.162 0.000 1.067 181 L HN 0.591 nan 8.230 nan 0.000 0.477 182 D N -4.056 116.398 120.400 0.090 0.000 3.182 182 D HA 0.054 4.697 4.640 0.005 0.000 0.352 182 D C -0.497 175.826 176.300 0.038 0.000 1.421 182 D CA -0.599 53.445 54.000 0.072 0.000 0.912 182 D CB 0.101 40.950 40.800 0.081 0.000 1.461 182 D HN -0.331 nan 8.370 nan 0.000 0.548 183 D N -0.679 119.737 120.400 0.028 0.000 2.319 183 D HA 0.209 4.852 4.640 0.005 0.000 0.230 183 D C 0.208 176.523 176.300 0.025 0.000 1.094 183 D CA 0.331 54.344 54.000 0.022 0.000 0.856 183 D CB 0.368 41.178 40.800 0.017 0.000 0.915 183 D HN 0.395 nan 8.370 nan 0.000 0.517 184 V N -3.097 116.830 119.914 0.023 0.000 3.074 184 V HA 0.453 4.576 4.120 0.005 0.000 0.314 184 V C 0.419 176.510 176.094 -0.005 0.000 1.117 184 V CA -0.737 61.579 62.300 0.027 0.000 1.014 184 V CB 2.735 34.576 31.823 0.030 0.000 1.057 184 V HN -0.333 nan 8.190 nan 0.000 0.438 185 D N 0.501 120.883 120.400 -0.029 0.000 2.262 185 D HA 0.235 4.878 4.640 0.005 0.000 0.212 185 D C -0.152 175.819 176.300 -0.549 0.000 0.964 185 D CA 1.642 55.479 54.000 -0.272 0.000 0.875 185 D CB 0.305 40.964 40.800 -0.235 0.000 0.996 185 D HN 0.525 nan 8.370 nan 0.000 0.497 186 F N -0.192 119.809 119.950 0.084 0.000 2.599 186 F HA 0.476 5.005 4.527 0.003 0.000 0.311 186 F C -0.290 175.523 175.800 0.022 0.000 1.076 186 F CA -1.013 57.012 58.000 0.041 0.000 0.937 186 F CB 1.818 40.820 39.000 0.003 0.000 1.282 186 F HN -0.382 nan 8.300 nan 0.000 0.460 187 I N 1.570 122.290 120.570 0.250 0.000 2.389 187 I HA 0.387 4.560 4.170 0.005 0.000 0.288 187 I C -0.381 175.820 176.117 0.140 0.000 0.999 187 I CA -0.596 60.758 61.300 0.090 0.000 1.129 187 I CB 1.882 39.858 38.000 -0.040 0.000 1.288 187 I HN 0.630 nan 8.210 nan 0.000 0.444 188 T N 2.590 117.164 114.554 0.033 0.000 2.829 188 T HA 0.547 4.899 4.350 0.005 0.000 0.282 188 T C -0.891 173.727 174.700 -0.136 0.000 0.990 188 T CA -0.650 61.434 62.100 -0.027 0.000 1.028 188 T CB 1.445 70.408 68.868 0.158 0.000 0.951 188 T HN 0.451 nan 8.240 nan 0.000 0.460 189 Y N 2.432 122.416 120.300 -0.527 0.000 2.442 189 Y HA 0.670 5.222 4.550 0.005 0.000 0.344 189 Y C -2.185 173.301 175.900 -0.689 0.000 0.976 189 Y CA -1.955 55.929 58.100 -0.360 0.000 1.040 189 Y CB 1.617 40.133 38.460 0.093 0.000 1.228 189 Y HN 0.747 nan 8.280 nan 0.000 0.451 190 F N 2.929 122.478 119.950 -0.669 0.000 2.591 190 F HA 0.513 5.043 4.527 0.004 0.000 0.309 190 F C -0.852 174.586 175.800 -0.603 0.000 1.098 190 F CA -0.906 56.815 58.000 -0.464 0.000 0.937 190 F CB 2.336 41.156 39.000 -0.300 0.000 1.250 190 F HN 0.396 nan 8.300 nan 0.000 0.447 191 E N 0.748 120.877 120.200 -0.117 0.000 2.222 191 E HA 0.683 5.036 4.350 0.005 0.000 0.267 191 E C -1.108 175.523 176.600 0.053 0.000 0.884 191 E CA -0.921 55.453 56.400 -0.044 0.000 0.764 191 E CB 2.778 32.507 29.700 0.049 0.000 1.169 191 E HN 0.512 nan 8.360 nan 0.000 0.413 192 T N 1.065 115.660 114.554 0.070 0.000 2.942 192 T HA 0.122 4.475 4.350 0.005 0.000 0.327 192 T C -0.221 174.591 174.700 0.187 0.000 1.360 192 T CA -0.535 61.639 62.100 0.122 0.000 1.055 192 T CB 1.332 70.267 68.868 0.112 0.000 1.261 192 T HN 0.400 nan 8.240 nan 0.000 0.485 193 E N 1.781 122.083 120.200 0.170 0.000 2.400 193 E HA 0.126 4.479 4.350 0.005 0.000 0.195 193 E C 0.310 177.059 176.600 0.249 0.000 1.012 193 E CA 0.388 56.904 56.400 0.192 0.000 0.875 193 E CB 0.450 30.216 29.700 0.111 0.000 0.859 193 E HN 0.376 nan 8.360 nan 0.000 0.498 194 R N 1.240 121.852 120.500 0.187 0.000 2.312 194 R HA 0.341 4.684 4.340 0.005 0.000 0.310 194 R C 1.250 177.616 176.300 0.111 0.000 1.064 194 R CA -0.173 56.013 56.100 0.143 0.000 0.983 194 R CB 0.885 31.259 30.300 0.123 0.000 1.139 194 R HN -0.018 nan 8.270 nan 0.000 0.536 195 L N 1.322 122.551 121.223 0.009 0.000 2.083 195 L HA -0.210 4.133 4.340 0.005 0.000 0.209 195 L C 2.230 179.138 176.870 0.063 0.000 1.083 195 L CA 1.553 56.363 54.840 -0.051 0.000 0.752 195 L CB -0.125 41.755 42.059 -0.298 0.000 0.899 195 L HN 0.655 nan 8.230 nan 0.000 0.433 196 E N 0.094 120.322 120.200 0.047 0.000 2.153 196 E HA -0.233 4.120 4.350 0.005 0.000 0.194 196 E C 1.599 178.283 176.600 0.139 0.000 0.988 196 E CA 1.220 57.667 56.400 0.079 0.000 0.811 196 E CB 0.191 29.918 29.700 0.045 0.000 0.746 196 E HN 0.411 nan 8.360 nan 0.000 0.466 197 D N -0.157 120.334 120.400 0.151 0.000 2.117 197 D HA -0.163 4.480 4.640 0.005 0.000 0.198 197 D C 1.558 177.923 176.300 0.108 0.000 0.982 197 D CA 0.721 54.846 54.000 0.209 0.000 0.828 197 D CB -0.387 40.562 40.800 0.248 0.000 0.967 197 D HN 0.207 nan 8.370 nan 0.000 0.464 198 F N 1.087 121.013 119.950 -0.040 0.000 2.171 198 F HA -0.211 4.319 4.527 0.006 0.000 0.300 198 F C 2.373 178.047 175.800 -0.211 0.000 1.090 198 F CA 1.650 59.550 58.000 -0.167 0.000 1.293 198 F CB -0.395 38.512 39.000 -0.155 0.000 1.013 198 F HN 0.043 nan 8.300 nan 0.000 0.486 199 H N 0.311 119.276 119.070 -0.174 0.000 2.290 199 H HA -0.166 4.393 4.556 0.005 0.000 0.298 199 H C 2.047 177.172 175.328 -0.338 0.000 1.087 199 H CA 2.454 58.354 56.048 -0.245 0.000 1.291 199 H CB -0.594 29.104 29.762 -0.107 0.000 1.369 199 H HN 0.172 nan 8.280 nan 0.000 0.492 200 N N 0.346 118.822 118.700 -0.373 0.000 2.223 200 N HA -0.128 4.615 4.740 0.005 0.000 0.185 200 N C 2.060 177.114 175.510 -0.759 0.000 1.016 200 N CA 1.115 53.921 53.050 -0.406 0.000 0.863 200 N CB -0.374 38.125 38.487 0.021 0.000 0.983 200 N HN 0.385 nan 8.380 nan 0.000 0.429 201 L N 1.091 121.637 121.223 -1.129 0.000 1.994 201 L HA -0.063 4.280 4.340 0.005 0.000 0.208 201 L C 1.996 178.350 176.870 -0.859 0.000 1.071 201 L CA 1.407 55.421 54.840 -1.377 0.000 0.745 201 L CB -0.734 40.640 42.059 -1.141 0.000 0.892 201 L HN -0.129 nan 8.230 nan 0.000 0.431 202 V N 0.151 119.544 119.914 -0.868 0.000 2.490 202 V HA -0.206 3.917 4.120 0.005 0.000 0.250 202 V C 2.873 178.615 176.094 -0.587 0.000 1.061 202 V CA 1.565 63.469 62.300 -0.660 0.000 1.064 202 V CB -0.951 30.505 31.823 -0.611 0.000 0.670 202 V HN 0.439 nan 8.190 nan 0.000 0.461 203 R N 0.327 120.447 120.500 -0.633 0.000 2.066 203 R HA -0.046 4.297 4.340 0.005 0.000 0.232 203 R C 2.428 178.463 176.300 -0.443 0.000 1.131 203 R CA 1.652 57.427 56.100 -0.541 0.000 0.955 203 R CB -0.988 28.990 30.300 -0.537 0.000 0.851 203 R HN 0.513 nan 8.270 nan 0.000 0.432 204 A N 0.936 123.518 122.820 -0.397 0.000 1.940 204 A HA -0.137 4.186 4.320 0.005 0.000 0.219 204 A C 2.362 179.777 177.584 -0.281 0.000 1.176 204 A CA 1.252 53.125 52.037 -0.273 0.000 0.631 204 A CB -0.550 18.340 19.000 -0.182 0.000 0.814 204 A HN 0.261 nan 8.150 nan 0.000 0.446 205 L N -1.164 119.855 121.223 -0.339 0.000 2.156 205 L HA -0.166 4.177 4.340 0.005 0.000 0.208 205 L C 2.613 179.240 176.870 -0.405 0.000 1.095 205 L CA 1.000 55.687 54.840 -0.254 0.000 0.770 205 L CB -0.454 41.514 42.059 -0.152 0.000 0.914 205 L HN 0.460 nan 8.230 nan 0.000 0.439 206 Q N -0.188 119.151 119.800 -0.768 0.000 2.439 206 Q HA -0.179 4.164 4.340 0.005 0.000 0.211 206 Q C 1.697 177.259 176.000 -0.730 0.000 0.978 206 Q CA 0.881 55.812 55.803 -1.455 0.000 0.897 206 Q CB 0.108 28.017 28.738 -1.382 0.000 0.956 206 Q HN 0.618 nan 8.270 nan 0.000 0.483 207 Q N -0.171 119.394 119.800 -0.392 0.000 2.352 207 Q HA 0.085 4.428 4.340 0.005 0.000 0.212 207 Q C 0.733 176.667 176.000 -0.110 0.000 0.888 207 Q CA 0.098 55.772 55.803 -0.215 0.000 0.934 207 Q CB 0.484 29.112 28.738 -0.183 0.000 1.093 207 Q HN 0.211 nan 8.270 nan 0.000 0.523 208 V N -0.777 119.090 119.914 -0.079 0.000 2.732 208 V HA 0.143 4.266 4.120 0.005 0.000 0.297 208 V C 1.210 177.335 176.094 0.052 0.000 1.060 208 V CA -0.638 61.662 62.300 0.000 0.000 1.038 208 V CB 1.244 33.088 31.823 0.034 0.000 1.003 208 V HN 0.019 nan 8.190 nan 0.000 0.481 209 K N 1.444 121.878 120.400 0.057 0.000 2.113 209 K HA -0.211 4.112 4.320 0.005 0.000 0.208 209 K C 1.949 178.619 176.600 0.117 0.000 1.047 209 K CA 1.891 58.222 56.287 0.072 0.000 0.928 209 K CB -0.187 32.363 32.500 0.083 0.000 0.716 209 K HN 0.942 nan 8.250 nan 0.000 0.446 210 E N 0.961 121.259 120.200 0.163 0.000 2.130 210 E HA -0.232 4.121 4.350 0.005 0.000 0.196 210 E C 1.820 178.442 176.600 0.037 0.000 0.998 210 E CA 1.105 57.609 56.400 0.172 0.000 0.806 210 E CB -0.185 29.563 29.700 0.079 0.000 0.738 210 E HN 0.305 nan 8.360 nan 0.000 0.459 211 F N 2.660 122.543 119.950 -0.111 0.000 2.216 211 F HA -0.151 4.378 4.527 0.004 0.000 0.300 211 F C 2.424 178.099 175.800 -0.208 0.000 1.085 211 F CA 2.004 59.891 58.000 -0.188 0.000 1.326 211 F CB -0.198 38.672 39.000 -0.217 0.000 1.027 211 F HN 0.013 nan 8.300 nan 0.000 0.497 212 R N -0.812 119.553 120.500 -0.225 0.000 2.357 212 R HA -0.113 4.230 4.340 0.005 0.000 0.202 212 R C 0.839 176.860 176.300 -0.465 0.000 1.047 212 R CA 1.337 57.218 56.100 -0.366 0.000 1.034 212 R CB -1.093 29.049 30.300 -0.262 0.000 0.875 212 R HN 0.388 nan 8.270 nan 0.000 0.473 213 H N 0.419 119.355 119.070 -0.223 0.000 2.551 213 H HA 0.200 4.758 4.556 0.004 0.000 0.271 213 H C -0.280 174.865 175.328 -0.304 0.000 0.984 213 H CA -0.201 55.725 56.048 -0.204 0.000 1.164 213 H CB 0.251 29.940 29.762 -0.121 0.000 1.437 213 H HN 0.154 nan 8.280 nan 0.000 0.550 214 N N 1.623 120.139 118.700 -0.307 0.000 2.555 214 N HA 0.009 4.752 4.740 0.005 0.000 0.244 214 N C 1.547 176.958 175.510 -0.165 0.000 1.114 214 N CA 0.028 52.936 53.050 -0.235 0.000 0.963 214 N CB 0.881 39.205 38.487 -0.273 0.000 1.276 214 N HN 0.337 nan 8.380 nan 0.000 0.510 215 R N 1.871 122.330 120.500 -0.068 0.000 2.120 215 R HA 0.014 4.357 4.340 0.005 0.000 0.234 215 R C 0.220 176.516 176.300 -0.006 0.000 1.123 215 R CA 1.161 57.242 56.100 -0.031 0.000 0.975 215 R CB 0.365 30.676 30.300 0.018 0.000 0.866 215 R HN 0.310 nan 8.270 nan 0.000 0.446 216 R N -0.160 120.360 120.500 0.033 0.000 2.476 216 R HA 0.207 4.550 4.340 0.005 0.000 0.305 216 R C -1.995 174.394 176.300 0.149 0.000 0.965 216 R CA -0.551 55.591 56.100 0.071 0.000 0.867 216 R CB 1.148 31.478 30.300 0.049 0.000 1.176 216 R HN 0.054 nan 8.270 nan 0.000 0.447 217 F N 4.838 124.811 119.950 0.038 0.000 2.676 217 F HA 0.459 4.990 4.527 0.006 0.000 0.371 217 F C 0.351 176.232 175.800 0.136 0.000 1.141 217 F CA 0.677 58.710 58.000 0.055 0.000 1.133 217 F CB 1.202 40.197 39.000 -0.008 0.000 1.376 217 F HN 0.840 nan 8.300 nan 0.000 0.491 218 G N 3.322 112.014 108.800 -0.180 0.000 2.513 218 G HA2 -0.145 3.818 3.960 0.005 0.000 0.227 218 G HA3 -0.145 3.818 3.960 0.005 0.000 0.227 218 G C -0.397 174.535 174.900 0.054 0.000 1.176 218 G CA -0.268 44.757 45.100 -0.126 0.000 0.967 218 G HN 1.026 nan 8.290 nan 0.000 0.587 219 H N 0.124 119.184 119.070 -0.017 0.000 2.702 219 H HA -0.112 4.447 4.556 0.006 0.000 0.328 219 H C -2.221 173.093 175.328 -0.025 0.000 1.111 219 H CA 1.353 57.399 56.048 -0.004 0.000 1.109 219 H CB -1.719 28.050 29.762 0.011 0.000 1.606 219 H HN 0.613 nan 8.280 nan 0.000 0.399 220 P HA 0.269 nan 4.420 nan 0.000 0.285 220 P C -0.081 177.165 177.300 -0.091 0.000 1.280 220 P CA -0.551 62.518 63.100 -0.051 0.000 0.862 220 P CB 1.163 32.846 31.700 -0.028 0.000 1.153 221 T N 1.499 115.989 114.554 -0.107 0.000 2.738 221 T HA 0.416 4.769 4.350 0.005 0.000 0.298 221 T C 0.067 174.728 174.700 -0.064 0.000 0.962 221 T CA -0.281 61.767 62.100 -0.087 0.000 0.972 221 T CB -0.326 68.503 68.868 -0.066 0.000 0.928 221 T HN 0.155 nan 8.240 nan 0.000 0.474 222 L N 4.415 125.596 121.223 -0.071 0.000 2.275 222 L HA 0.597 4.940 4.340 0.005 0.000 0.288 222 L C -0.490 176.344 176.870 -0.060 0.000 1.046 222 L CA -0.975 53.830 54.840 -0.059 0.000 0.805 222 L CB 1.102 43.117 42.059 -0.074 0.000 1.193 222 L HN 0.364 nan 8.230 nan 0.000 0.426 223 L N 3.098 124.303 121.223 -0.031 0.000 2.362 223 L HA 0.962 5.305 4.340 0.005 0.000 0.275 223 L C -0.186 176.709 176.870 0.042 0.000 0.998 223 L CA 0.210 55.037 54.840 -0.021 0.000 0.820 223 L CB 1.723 43.766 42.059 -0.027 0.000 1.270 223 L HN 0.586 nan 8.230 nan 0.000 0.415 224 G N 1.523 110.377 108.800 0.090 0.000 2.682 224 G HA2 0.609 4.572 3.960 0.005 0.000 0.303 224 G HA3 0.609 4.572 3.960 0.005 0.000 0.303 224 G C -1.505 173.532 174.900 0.228 0.000 1.341 224 G CA -0.095 45.104 45.100 0.166 0.000 0.784 224 G HN 0.663 nan 8.290 nan 0.000 0.497 225 T N -1.484 113.189 114.554 0.198 0.000 2.807 225 T HA 0.624 4.977 4.350 0.005 0.000 0.279 225 T C 0.067 174.871 174.700 0.173 0.000 0.993 225 T CA -0.485 61.679 62.100 0.107 0.000 0.970 225 T CB 1.751 70.607 68.868 -0.019 0.000 0.950 225 T HN 0.561 nan 8.240 nan 0.000 0.441 226 M N 3.091 122.790 119.600 0.165 0.000 2.238 226 M HA 0.447 4.930 4.480 0.005 0.000 0.347 226 M C -0.030 176.255 176.300 -0.025 0.000 1.173 226 M CA 0.439 55.778 55.300 0.066 0.000 1.147 226 M CB 0.565 33.228 32.600 0.105 0.000 1.547 226 M HN 0.927 nan 8.290 nan 0.000 0.455 227 S N 5.131 120.780 115.700 -0.084 0.000 2.558 227 S HA 0.613 5.086 4.470 0.005 0.000 0.277 227 S C -2.926 171.646 174.600 -0.048 0.000 1.143 227 S CA -1.169 57.007 58.200 -0.039 0.000 0.865 227 S CB 1.556 64.757 63.200 0.001 0.000 1.102 227 S HN 0.451 nan 8.310 nan 0.000 0.454 228 P HA 0.135 nan 4.420 nan 0.000 0.269 228 P C 1.129 178.448 177.300 0.032 0.000 1.215 228 P CA -0.601 62.497 63.100 -0.002 0.000 0.780 228 P CB 0.405 32.110 31.700 0.008 0.000 0.898 229 L N 2.762 124.016 121.223 0.051 0.000 2.013 229 L HA -0.215 4.128 4.340 0.005 0.000 0.212 229 L C 1.211 178.143 176.870 0.105 0.000 1.073 229 L CA 2.672 57.575 54.840 0.104 0.000 0.753 229 L CB -1.208 40.925 42.059 0.125 0.000 0.890 229 L HN 0.415 nan 8.230 nan 0.000 0.432 230 D N -0.881 119.569 120.400 0.083 0.000 2.144 230 D HA -0.233 4.410 4.640 0.005 0.000 0.199 230 D C 1.849 178.201 176.300 0.086 0.000 0.984 230 D CA 1.227 55.278 54.000 0.085 0.000 0.834 230 D CB -0.473 40.367 40.800 0.067 0.000 0.955 230 D HN 0.457 nan 8.370 nan 0.000 0.465 231 E N 0.191 120.432 120.200 0.069 0.000 2.058 231 E HA -0.124 4.229 4.350 0.005 0.000 0.194 231 E C 2.370 179.022 176.600 0.086 0.000 0.997 231 E CA 0.833 57.271 56.400 0.063 0.000 0.801 231 E CB -0.162 29.563 29.700 0.042 0.000 0.746 231 E HN 0.398 nan 8.360 nan 0.000 0.450 232 I N 1.017 121.653 120.570 0.109 0.000 2.163 232 I HA -0.273 3.900 4.170 0.005 0.000 0.240 232 I C 2.438 178.715 176.117 0.267 0.000 1.081 232 I CA 0.994 62.391 61.300 0.162 0.000 1.353 232 I CB -0.228 37.869 38.000 0.163 0.000 1.054 232 I HN 0.101 nan 8.210 nan 0.000 0.407 233 L N 0.240 121.609 121.223 0.242 0.000 2.141 233 L HA -0.170 4.173 4.340 0.005 0.000 0.209 233 L C 2.637 179.685 176.870 0.298 0.000 1.094 233 L CA 1.055 56.072 54.840 0.296 0.000 0.763 233 L CB -0.660 41.506 42.059 0.179 0.000 0.908 233 L HN 0.357 nan 8.230 nan 0.000 0.437 234 E N 1.189 121.504 120.200 0.191 0.000 2.118 234 E HA -0.245 4.108 4.350 0.005 0.000 0.195 234 E C 1.976 178.655 176.600 0.132 0.000 0.992 234 E CA 1.266 57.754 56.400 0.147 0.000 0.804 234 E CB 0.130 29.889 29.700 0.097 0.000 0.741 234 E HN 0.472 nan 8.360 nan 0.000 0.458 235 K N -0.451 119.996 120.400 0.077 0.000 2.074 235 K HA -0.180 4.143 4.320 0.005 0.000 0.209 235 K C 2.056 178.642 176.600 -0.024 0.000 1.048 235 K CA 1.745 57.999 56.287 -0.055 0.000 0.926 235 K CB -0.337 32.006 32.500 -0.263 0.000 0.713 235 K HN 0.160 nan 8.250 nan 0.000 0.444 236 F N 0.343 120.410 119.950 0.196 0.000 2.456 236 F HA 0.036 4.566 4.527 0.005 0.000 0.298 236 F C 2.106 178.060 175.800 0.257 0.000 1.104 236 F CA 0.525 58.658 58.000 0.222 0.000 1.435 236 F CB -0.099 38.932 39.000 0.052 0.000 1.078 236 F HN -0.028 nan 8.300 nan 0.000 0.546 237 A N -0.627 122.401 122.820 0.346 0.000 2.278 237 A HA 0.108 4.431 4.320 0.005 0.000 0.212 237 A C 1.020 178.668 177.584 0.106 0.000 1.213 237 A CA -0.118 52.035 52.037 0.192 0.000 0.840 237 A CB -0.494 18.612 19.000 0.177 0.000 0.866 237 A HN 0.288 nan 8.150 nan 0.000 0.489 238 Q N 0.000 119.887 119.800 0.145 0.000 2.315 238 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 238 Q CA 0.000 55.870 55.803 0.112 0.000 1.022 238 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481