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 1py0_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASENIEVHML NKGAEGAMVF EPAYIKANPG DTVTFIPVDK GHNVESIKDM DATA SEQUENCE IPCGACKFKS KINENYVLTV TQPGAYLVKC TPHYAMGMIA LIAVGDSPAN DATA SEQUENCE LDQIVSAKKP KIVQERLEKV IA 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 0.000 177.569 177.584 -0.026 0.000 1.274 -1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 -1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 0 S N 0.643 116.325 115.700 -0.029 0.000 2.531 0 S HA 0.442 4.913 4.470 0.002 0.000 0.279 0 S C 0.031 174.604 174.600 -0.044 0.000 1.305 0 S CA 0.375 58.552 58.200 -0.039 0.000 1.058 0 S CB 0.314 63.489 63.200 -0.041 0.000 0.899 0 S HN 0.584 nan 8.310 nan 0.000 0.493 1 E N 2.909 123.077 120.200 -0.053 0.000 2.256 1 E HA 0.304 4.655 4.350 0.002 0.000 0.267 1 E C -1.032 175.523 176.600 -0.075 0.000 0.892 1 E CA -0.872 55.494 56.400 -0.057 0.000 0.775 1 E CB 1.300 30.969 29.700 -0.052 0.000 1.207 1 E HN 0.623 nan 8.360 nan 0.000 0.420 2 N N 1.879 120.534 118.700 -0.075 0.000 2.438 2 N HA 0.340 5.081 4.740 0.002 0.000 0.282 2 N C -1.558 173.891 175.510 -0.102 0.000 1.037 2 N CA -0.353 52.641 53.050 -0.093 0.000 0.942 2 N CB 0.626 39.065 38.487 -0.081 0.000 1.136 2 N HN 0.322 nan 8.380 nan 0.000 0.481 3 I N 1.639 122.126 120.570 -0.138 0.000 2.355 3 I HA 0.246 4.417 4.170 0.002 0.000 0.288 3 I C 0.306 176.309 176.117 -0.190 0.000 0.999 3 I CA -0.568 60.640 61.300 -0.152 0.000 1.163 3 I CB 1.442 39.341 38.000 -0.168 0.000 1.316 3 I HN 0.490 nan 8.210 nan 0.000 0.454 4 E N 5.842 125.962 120.200 -0.133 0.000 2.259 4 E HA 0.551 4.902 4.350 0.002 0.000 0.281 4 E C -1.383 175.155 176.600 -0.103 0.000 1.027 4 E CA -0.470 55.875 56.400 -0.092 0.000 0.838 4 E CB 1.171 30.876 29.700 0.009 0.000 1.066 4 E HN 0.397 nan 8.360 nan 0.000 0.401 5 V N 5.009 124.880 119.914 -0.071 0.000 2.588 5 V HA 0.266 4.386 4.120 0.002 0.000 0.304 5 V C -0.735 175.552 176.094 0.322 0.000 1.042 5 V CA -0.730 61.576 62.300 0.010 0.000 0.877 5 V CB 1.719 33.442 31.823 -0.167 0.000 0.996 5 V HN 0.743 nan 8.190 nan 0.000 0.425 6 H N 4.591 123.721 119.070 0.100 0.000 2.458 6 H HA 0.533 5.090 4.556 0.001 0.000 0.330 6 H C -0.539 174.818 175.328 0.048 0.000 1.111 6 H CA -0.850 55.248 56.048 0.082 0.000 1.245 6 H CB 1.665 31.448 29.762 0.034 0.000 1.456 6 H HN 0.463 nan 8.280 nan 0.000 0.488 7 M N 4.862 124.508 119.600 0.076 0.000 2.063 7 M HA 0.298 4.779 4.480 0.002 0.000 0.348 7 M C -1.099 174.993 176.300 -0.346 0.000 1.180 7 M CA -0.204 54.935 55.300 -0.267 0.000 1.059 7 M CB 0.710 33.197 32.600 -0.188 0.000 1.544 7 M HN 0.303 nan 8.290 nan 0.000 0.447 8 L N 2.474 123.420 121.223 -0.462 0.000 2.388 8 L HA 0.469 4.810 4.340 0.002 0.000 0.264 8 L C 0.777 177.493 176.870 -0.256 0.000 0.998 8 L CA -0.867 53.831 54.840 -0.238 0.000 0.817 8 L CB 1.923 43.933 42.059 -0.081 0.000 1.338 8 L HN 0.554 nan 8.230 nan 0.000 0.414 9 N N 0.570 119.266 118.700 -0.006 0.000 2.309 9 N HA -0.013 4.728 4.740 0.002 0.000 0.182 9 N C -0.128 175.357 175.510 -0.042 0.000 1.018 9 N CA 1.058 54.117 53.050 0.016 0.000 0.876 9 N CB 0.154 38.672 38.487 0.052 0.000 0.972 9 N HN 0.453 nan 8.380 nan 0.000 0.434 10 K N -0.883 119.497 120.400 -0.034 0.000 2.523 10 K HA 0.578 4.899 4.320 0.002 0.000 0.257 10 K C -0.586 176.005 176.600 -0.015 0.000 0.932 10 K CA -0.545 55.728 56.287 -0.023 0.000 0.812 10 K CB 2.494 34.990 32.500 -0.008 0.000 1.326 10 K HN 0.130 nan 8.250 nan 0.000 0.433 11 G N -0.046 108.750 108.800 -0.008 0.000 2.753 11 G HA2 0.473 4.434 3.960 0.002 0.000 0.303 11 G HA3 0.473 4.434 3.960 0.002 0.000 0.303 11 G C 0.172 175.077 174.900 0.009 0.000 1.242 11 G CA 0.064 45.167 45.100 0.005 0.000 0.810 11 G HN 0.519 nan 8.290 nan 0.000 0.515 12 A N -0.524 122.305 122.820 0.015 0.000 1.908 12 A HA 0.025 4.346 4.320 0.002 0.000 0.218 12 A C 1.674 179.268 177.584 0.017 0.000 1.181 12 A CA 2.278 54.324 52.037 0.016 0.000 0.627 12 A CB -0.349 18.662 19.000 0.018 0.000 0.818 12 A HN 0.444 nan 8.150 nan 0.000 0.445 13 E N -0.881 119.333 120.200 0.023 0.000 2.463 13 E HA 0.359 4.710 4.350 0.002 0.000 0.193 13 E C 1.030 177.641 176.600 0.018 0.000 1.041 13 E CA 0.677 57.092 56.400 0.025 0.000 0.879 13 E CB 0.036 29.760 29.700 0.040 0.000 0.997 13 E HN 0.713 nan 8.360 nan 0.000 0.478 14 G N 1.245 110.051 108.800 0.010 0.000 2.358 14 G HA2 0.000 3.961 3.960 0.002 0.000 0.198 14 G HA3 0.000 3.961 3.960 0.002 0.000 0.198 14 G C -0.820 174.075 174.900 -0.009 0.000 1.220 14 G CA -0.441 44.660 45.100 0.002 0.000 1.187 14 G HN 0.373 nan 8.290 nan 0.000 0.544 15 A N -0.533 122.277 122.820 -0.016 0.000 2.316 15 A HA 0.721 5.042 4.320 0.002 0.000 0.284 15 A C 0.952 178.505 177.584 -0.052 0.000 1.115 15 A CA 0.757 52.771 52.037 -0.038 0.000 0.812 15 A CB 0.121 19.096 19.000 -0.041 0.000 1.064 15 A HN 1.986 nan 8.150 nan 0.000 0.489 16 M N 0.041 119.582 119.600 -0.099 0.000 3.655 16 M HA -0.137 4.344 4.480 0.002 0.000 0.163 16 M C -0.240 175.999 176.300 -0.101 0.000 1.450 16 M CA 0.695 55.909 55.300 -0.143 0.000 0.973 16 M CB -2.976 29.527 32.600 -0.162 0.000 1.310 16 M HN 1.437 nan 8.290 nan 0.000 0.488 17 V N -0.676 119.142 119.914 -0.160 0.000 2.914 17 V HA 0.877 4.998 4.120 0.002 0.000 0.314 17 V C -0.333 175.646 176.094 -0.192 0.000 1.084 17 V CA -1.100 61.157 62.300 -0.070 0.000 0.963 17 V CB 2.748 34.578 31.823 0.012 0.000 1.025 17 V HN 0.308 nan 8.190 nan 0.000 0.432 18 F N 1.210 121.192 119.950 0.053 0.000 2.404 18 F HA 0.618 5.146 4.527 0.002 0.000 0.339 18 F C 0.771 176.618 175.800 0.079 0.000 1.105 18 F CA -0.150 57.910 58.000 0.101 0.000 1.087 18 F CB 1.514 40.622 39.000 0.180 0.000 1.143 18 F HN 0.565 nan 8.300 nan 0.000 0.491 19 E N 5.101 125.441 120.200 0.234 0.000 2.220 19 E HA 0.274 4.625 4.350 0.002 0.000 0.256 19 E C -2.582 174.048 176.600 0.051 0.000 0.881 19 E CA -1.956 54.512 56.400 0.113 0.000 0.766 19 E CB 2.065 31.790 29.700 0.043 0.000 1.187 19 E HN 0.226 nan 8.360 nan 0.000 0.419 20 P HA 0.180 nan 4.420 nan 0.000 0.278 20 P C -0.285 177.105 177.300 0.150 0.000 1.266 20 P CA -0.241 62.908 63.100 0.082 0.000 0.807 20 P CB 1.385 33.119 31.700 0.056 0.000 1.094 21 A N 0.201 123.125 122.820 0.173 0.000 2.324 21 A HA 0.115 4.436 4.320 0.002 0.000 0.220 21 A C 0.348 178.050 177.584 0.196 0.000 1.209 21 A CA 0.164 52.320 52.037 0.197 0.000 0.918 21 A CB -0.589 18.540 19.000 0.214 0.000 0.959 21 A HN 0.539 nan 8.150 nan 0.000 0.507 22 Y N 0.534 120.865 120.300 0.051 0.000 2.404 22 Y HA 0.547 5.098 4.550 0.002 0.000 0.344 22 Y C -0.664 175.243 175.900 0.013 0.000 0.995 22 Y CA -0.783 57.336 58.100 0.032 0.000 1.201 22 Y CB 0.409 38.885 38.460 0.028 0.000 1.151 22 Y HN 0.121 nan 8.280 nan 0.000 0.517 23 I N 7.124 127.427 120.570 -0.445 0.000 2.359 23 I HA 0.234 4.405 4.170 0.002 0.000 0.284 23 I C -0.394 175.410 176.117 -0.521 0.000 1.018 23 I CA -0.456 60.626 61.300 -0.363 0.000 1.173 23 I CB 0.973 38.836 38.000 -0.228 0.000 1.326 23 I HN 0.427 nan 8.210 nan 0.000 0.462 24 K N 5.860 126.033 120.400 -0.378 0.000 2.285 24 K HA 0.766 5.087 4.320 0.002 0.000 0.286 24 K C -0.735 175.777 176.600 -0.146 0.000 1.072 24 K CA -0.200 55.940 56.287 -0.245 0.000 0.913 24 K CB 0.843 33.333 32.500 -0.017 0.000 1.067 24 K HN 0.730 nan 8.250 nan 0.000 0.479 25 A N 4.168 126.908 122.820 -0.134 0.000 2.479 25 A HA 0.479 4.800 4.320 0.002 0.000 0.296 25 A C -1.189 176.357 177.584 -0.063 0.000 1.121 25 A CA -0.999 50.974 52.037 -0.106 0.000 0.743 25 A CB 1.127 20.038 19.000 -0.148 0.000 1.323 25 A HN 0.865 nan 8.150 nan 0.000 0.415 26 N N 0.484 119.152 118.700 -0.053 0.000 2.472 26 N HA 0.558 5.299 4.740 0.002 0.000 0.289 26 N C -2.900 172.590 175.510 -0.033 0.000 1.156 26 N CA -1.522 51.510 53.050 -0.030 0.000 0.940 26 N CB 1.158 39.631 38.487 -0.024 0.000 1.200 26 N HN 0.342 nan 8.380 nan 0.000 0.511 27 P HA 0.068 nan 4.420 nan 0.000 0.268 27 P C 0.692 177.980 177.300 -0.020 0.000 1.204 27 P CA 0.706 63.803 63.100 -0.007 0.000 0.768 27 P CB 0.579 32.288 31.700 0.014 0.000 0.842 28 G N 1.550 110.332 108.800 -0.029 0.000 2.217 28 G HA2 -0.198 3.763 3.960 0.002 0.000 0.246 28 G HA3 -0.198 3.763 3.960 0.002 0.000 0.246 28 G C 0.175 175.041 174.900 -0.057 0.000 0.990 28 G CA -0.195 44.883 45.100 -0.037 0.000 0.627 28 G HN 0.487 nan 8.290 nan 0.000 0.522 29 D N 1.116 121.473 120.400 -0.071 0.000 2.363 29 D HA 0.540 5.181 4.640 0.002 0.000 0.240 29 D C 1.127 177.357 176.300 -0.117 0.000 1.236 29 D CA 1.205 55.151 54.000 -0.091 0.000 0.927 29 D CB 0.931 41.671 40.800 -0.100 0.000 1.150 29 D HN 0.550 nan 8.370 nan 0.000 0.458 30 T N -3.047 111.431 114.554 -0.127 0.000 2.924 30 T HA 0.678 5.029 4.350 0.002 0.000 0.291 30 T C -0.658 173.931 174.700 -0.186 0.000 1.045 30 T CA -0.856 61.153 62.100 -0.152 0.000 1.015 30 T CB 1.279 70.067 68.868 -0.133 0.000 1.103 30 T HN 0.028 nan 8.240 nan 0.000 0.496 31 V N 2.067 121.850 119.914 -0.220 0.000 2.447 31 V HA 0.476 4.597 4.120 0.002 0.000 0.292 31 V C -0.147 175.737 176.094 -0.351 0.000 1.021 31 V CA -0.756 61.351 62.300 -0.321 0.000 0.850 31 V CB 1.611 33.227 31.823 -0.346 0.000 1.005 31 V HN 1.141 nan 8.190 nan 0.000 0.426 32 T N 5.606 119.948 114.554 -0.354 0.000 2.749 32 T HA 0.629 4.979 4.350 0.002 0.000 0.287 32 T C -0.536 173.998 174.700 -0.276 0.000 0.970 32 T CA -0.034 61.945 62.100 -0.201 0.000 0.980 32 T CB 0.409 69.219 68.868 -0.096 0.000 0.924 32 T HN 0.296 nan 8.240 nan 0.000 0.456 33 F N 3.606 123.642 119.950 0.144 0.000 2.410 33 F HA 0.492 5.020 4.527 0.001 0.000 0.349 33 F C 0.351 176.256 175.800 0.174 0.000 1.117 33 F CA -1.142 56.990 58.000 0.219 0.000 1.104 33 F CB 0.861 40.049 39.000 0.312 0.000 1.122 33 F HN 0.245 nan 8.300 nan 0.000 0.483 34 I N 5.739 126.478 120.570 0.281 0.000 2.382 34 I HA 0.235 4.406 4.170 0.002 0.000 0.286 34 I C -2.339 173.830 176.117 0.088 0.000 1.002 34 I CA -2.518 58.850 61.300 0.114 0.000 1.135 34 I CB 1.864 39.822 38.000 -0.069 0.000 1.288 34 I HN 0.294 nan 8.210 nan 0.000 0.448 35 P HA 0.117 nan 4.420 nan 0.000 0.244 35 P C 0.928 178.252 177.300 0.040 0.000 1.769 35 P CA 0.001 63.162 63.100 0.102 0.000 1.102 35 P CB 0.789 32.556 31.700 0.112 0.000 1.937 36 V N 1.377 121.286 119.914 -0.009 0.000 2.307 36 V HA -0.117 4.004 4.120 0.002 0.000 0.245 36 V C 1.089 177.200 176.094 0.029 0.000 1.045 36 V CA 1.789 64.061 62.300 -0.046 0.000 1.024 36 V CB -0.540 31.224 31.823 -0.097 0.000 0.651 36 V HN 0.383 nan 8.190 nan 0.000 0.449 37 D N -0.281 120.181 120.400 0.102 0.000 2.217 37 D HA 0.330 4.971 4.640 0.002 0.000 0.248 37 D C -0.126 176.269 176.300 0.158 0.000 1.008 37 D CA -0.455 53.626 54.000 0.136 0.000 0.914 37 D CB 1.105 42.021 40.800 0.194 0.000 1.182 37 D HN 0.235 nan 8.370 nan 0.000 0.451 38 K N -0.098 120.331 120.400 0.049 0.000 2.258 38 K HA 0.407 4.728 4.320 0.002 0.000 0.264 38 K C 0.911 177.406 176.600 -0.174 0.000 1.007 38 K CA -0.162 56.113 56.287 -0.020 0.000 0.941 38 K CB 0.741 33.228 32.500 -0.021 0.000 0.966 38 K HN 0.695 nan 8.250 nan 0.000 0.480 39 G N 1.421 110.103 108.800 -0.196 0.000 2.159 39 G HA2 -0.161 3.800 3.960 0.002 0.000 0.227 39 G HA3 -0.161 3.800 3.960 0.002 0.000 0.227 39 G C -0.184 174.458 174.900 -0.430 0.000 0.986 39 G CA -0.340 44.582 45.100 -0.297 0.000 0.651 39 G HN 0.698 nan 8.290 nan 0.000 0.523 40 H N 0.521 119.610 119.070 0.032 0.000 2.616 40 H HA 0.696 5.252 4.556 0.001 0.000 0.353 40 H C 0.420 175.745 175.328 -0.006 0.000 1.170 40 H CA 0.114 56.168 56.048 0.010 0.000 1.212 40 H CB 1.950 31.703 29.762 -0.015 0.000 1.653 40 H HN 0.518 nan 8.280 nan 0.000 0.537 41 N N -0.263 118.506 118.700 0.115 0.000 3.316 41 N HA 0.366 5.107 4.740 0.002 0.000 0.300 41 N C -1.632 173.925 175.510 0.078 0.000 1.567 41 N CA -0.705 52.381 53.050 0.061 0.000 0.821 41 N CB 1.994 40.468 38.487 -0.021 0.000 1.748 41 N HN 0.359 nan 8.380 nan 0.000 0.603 42 V N -0.870 119.018 119.914 -0.044 0.000 2.760 42 V HA 0.594 4.715 4.120 0.002 0.000 0.309 42 V C -1.359 174.600 176.094 -0.226 0.000 1.077 42 V CA -0.429 61.796 62.300 -0.126 0.000 0.910 42 V CB 1.579 33.124 31.823 -0.463 0.000 1.008 42 V HN 0.885 nan 8.190 nan 0.000 0.424 43 E N 3.389 123.423 120.200 -0.276 0.000 2.308 43 E HA 0.548 4.899 4.350 0.002 0.000 0.275 43 E C -0.741 175.472 176.600 -0.645 0.000 0.890 43 E CA -0.563 55.562 56.400 -0.459 0.000 0.754 43 E CB 2.173 31.675 29.700 -0.331 0.000 1.207 43 E HN 0.845 nan 8.360 nan 0.000 0.426 44 S N 3.864 118.900 115.700 -1.108 0.000 2.549 44 S HA 0.291 4.762 4.470 0.002 0.000 0.279 44 S C 0.381 174.699 174.600 -0.470 0.000 1.321 44 S CA -0.550 57.156 58.200 -0.825 0.000 1.054 44 S CB 0.223 62.852 63.200 -0.952 0.000 0.899 44 S HN 0.428 nan 8.310 nan 0.000 0.497 45 I N 2.550 122.922 120.570 -0.330 0.000 2.441 45 I HA 0.185 4.356 4.170 0.002 0.000 0.287 45 I C 0.841 176.837 176.117 -0.202 0.000 1.049 45 I CA -0.513 60.615 61.300 -0.287 0.000 1.381 45 I CB 0.686 38.539 38.000 -0.245 0.000 1.409 45 I HN 0.720 nan 8.210 nan 0.000 0.523 46 K N 5.866 126.160 120.400 -0.177 0.000 2.473 46 K HA -0.167 4.154 4.320 0.002 0.000 0.277 46 K C 0.369 176.915 176.600 -0.089 0.000 1.052 46 K CA 0.515 56.729 56.287 -0.123 0.000 1.114 46 K CB 0.084 32.526 32.500 -0.096 0.000 0.869 46 K HN 0.730 nan 8.250 nan 0.000 0.481 47 D N 2.813 123.163 120.400 -0.084 0.000 3.059 47 D HA -0.202 4.438 4.640 0.002 0.000 0.220 47 D C -0.452 175.806 176.300 -0.070 0.000 1.169 47 D CA 1.586 55.545 54.000 -0.067 0.000 0.902 47 D CB -0.680 40.093 40.800 -0.045 0.000 1.116 47 D HN 0.685 nan 8.370 nan 0.000 0.417 48 M N 0.469 120.017 119.600 -0.087 0.000 2.876 48 M HA 0.286 4.767 4.480 0.002 0.000 0.367 48 M C 0.259 176.491 176.300 -0.113 0.000 1.242 48 M CA -0.301 54.955 55.300 -0.074 0.000 0.889 48 M CB 0.264 32.839 32.600 -0.042 0.000 1.353 48 M HN 0.155 nan 8.290 nan 0.000 0.511 49 I N -2.954 117.512 120.570 -0.174 0.000 2.892 49 I HA 0.771 4.942 4.170 0.002 0.000 0.306 49 I C -2.790 173.131 176.117 -0.327 0.000 1.078 49 I CA -2.684 58.403 61.300 -0.356 0.000 1.032 49 I CB 1.790 39.598 38.000 -0.320 0.000 1.229 49 I HN -0.136 nan 8.210 nan 0.000 0.435 50 P HA 0.054 nan 4.420 nan 0.000 0.268 50 P C -0.415 176.792 177.300 -0.156 0.000 1.205 50 P CA -0.304 62.646 63.100 -0.249 0.000 0.771 50 P CB 0.426 31.980 31.700 -0.243 0.000 0.858 51 C N 3.100 122.346 119.300 -0.090 0.000 2.592 51 C HA 0.382 4.843 4.460 0.002 0.000 0.408 51 C C 1.762 176.729 174.990 -0.038 0.000 1.436 51 C CA 2.139 61.124 59.018 -0.054 0.000 1.595 51 C CB -2.117 25.602 27.740 -0.036 0.000 2.487 51 C HN 0.949 nan 8.230 nan 0.000 0.610 52 G N 3.783 112.569 108.800 -0.023 0.000 2.307 52 G HA2 0.023 3.984 3.960 0.002 0.000 0.210 52 G HA3 0.023 3.984 3.960 0.002 0.000 0.210 52 G C 0.224 175.135 174.900 0.018 0.000 1.005 52 G CA 0.101 45.201 45.100 -0.000 0.000 0.634 52 G HN 1.499 nan 8.290 nan 0.000 0.496 53 A N -0.192 122.625 122.820 -0.005 0.000 2.322 53 A HA 0.627 4.947 4.320 0.002 0.000 0.269 53 A C 0.580 178.210 177.584 0.076 0.000 1.094 53 A CA 0.620 52.687 52.037 0.049 0.000 0.807 53 A CB 0.518 19.480 19.000 -0.062 0.000 1.047 53 A HN 1.136 nan 8.150 nan 0.000 0.487 54 C N 1.615 121.010 119.300 0.157 0.000 2.376 54 C HA 0.555 5.016 4.460 0.002 0.000 0.335 54 C C 0.714 175.859 174.990 0.259 0.000 1.229 54 C CA -0.911 58.201 59.018 0.157 0.000 1.867 54 C CB 0.663 28.488 27.740 0.142 0.000 2.319 54 C HN 0.983 nan 8.230 nan 0.000 0.515 55 K N 1.547 122.039 120.400 0.153 0.000 2.336 55 K HA 0.533 4.854 4.320 0.002 0.000 0.262 55 K C -0.691 176.057 176.600 0.246 0.000 0.992 55 K CA 0.325 56.668 56.287 0.093 0.000 0.927 55 K CB 0.384 32.859 32.500 -0.043 0.000 0.956 55 K HN 0.712 nan 8.250 nan 0.000 0.495 56 F N -2.311 117.643 119.950 0.007 0.000 2.693 56 F HA 0.557 5.084 4.527 -0.000 0.000 0.309 56 F C -1.541 174.180 175.800 -0.132 0.000 1.129 56 F CA -1.234 56.758 58.000 -0.013 0.000 0.948 56 F CB 1.820 40.877 39.000 0.095 0.000 1.315 56 F HN 0.600 nan 8.300 nan 0.000 0.447 57 K N 2.268 122.621 120.400 -0.078 0.000 2.656 57 K HA 0.428 4.749 4.320 0.002 0.000 0.253 57 K C -0.991 175.453 176.600 -0.259 0.000 1.002 57 K CA -0.325 55.833 56.287 -0.215 0.000 0.880 57 K CB 1.782 34.176 32.500 -0.177 0.000 1.232 57 K HN 1.095 nan 8.250 nan 0.000 0.456 58 S N 3.039 118.468 115.700 -0.452 0.000 2.608 58 S HA 0.332 4.803 4.470 0.002 0.000 0.261 58 S C -0.004 174.507 174.600 -0.148 0.000 1.314 58 S CA -0.544 57.403 58.200 -0.422 0.000 0.992 58 S CB 0.788 63.667 63.200 -0.534 0.000 0.935 58 S HN 0.503 nan 8.310 nan 0.000 0.564 59 K N 0.793 121.165 120.400 -0.048 0.000 2.144 59 K HA 0.333 4.654 4.320 0.002 0.000 0.270 59 K C 0.119 176.718 176.600 -0.001 0.000 1.005 59 K CA -0.705 55.574 56.287 -0.013 0.000 0.932 59 K CB 0.397 32.910 32.500 0.022 0.000 1.021 59 K HN 0.556 nan 8.250 nan 0.000 0.462 60 I N 3.320 123.881 120.570 -0.014 0.000 2.752 60 I HA -0.195 3.976 4.170 0.002 0.000 0.289 60 I C 0.687 176.813 176.117 0.014 0.000 1.197 60 I CA 0.747 62.040 61.300 -0.012 0.000 1.432 60 I CB -0.723 37.251 38.000 -0.044 0.000 1.359 60 I HN 0.692 nan 8.210 nan 0.000 0.571 61 N N 2.764 121.485 118.700 0.036 0.000 2.828 61 N HA -0.229 4.512 4.740 0.002 0.000 0.248 61 N C 0.337 175.890 175.510 0.071 0.000 1.044 61 N CA 1.010 54.091 53.050 0.051 0.000 0.851 61 N CB -1.055 37.447 38.487 0.025 0.000 1.136 61 N HN 0.799 nan 8.380 nan 0.000 0.572 62 E N 0.822 121.077 120.200 0.092 0.000 2.249 62 E HA 0.247 4.598 4.350 0.002 0.000 0.280 62 E C -0.394 176.311 176.600 0.175 0.000 1.016 62 E CA -0.528 55.945 56.400 0.122 0.000 0.830 62 E CB 0.547 30.328 29.700 0.135 0.000 1.081 62 E HN 0.133 nan 8.360 nan 0.000 0.395 63 N N 3.326 122.116 118.700 0.151 0.000 2.427 63 N HA 0.017 4.758 4.740 0.002 0.000 0.269 63 N C -1.748 173.893 175.510 0.219 0.000 1.235 63 N CA 0.242 53.388 53.050 0.161 0.000 0.934 63 N CB 0.180 38.719 38.487 0.087 0.000 1.121 63 N HN 0.362 nan 8.380 nan 0.000 0.480 64 Y N 3.557 123.951 120.300 0.157 0.000 2.331 64 Y HA 0.482 5.033 4.550 0.001 0.000 0.334 64 Y C -1.091 174.915 175.900 0.176 0.000 0.960 64 Y CA -0.881 57.312 58.100 0.156 0.000 1.130 64 Y CB 0.922 39.484 38.460 0.170 0.000 1.164 64 Y HN 0.124 nan 8.280 nan 0.000 0.458 65 V N 7.622 127.252 119.914 -0.474 0.000 2.417 65 V HA 0.398 4.519 4.120 0.002 0.000 0.291 65 V C -0.770 175.004 176.094 -0.533 0.000 1.024 65 V CA -0.827 61.270 62.300 -0.338 0.000 0.861 65 V CB 1.339 33.024 31.823 -0.231 0.000 0.985 65 V HN 0.662 nan 8.190 nan 0.000 0.436 66 L N 4.348 125.404 121.223 -0.279 0.000 2.317 66 L HA 0.696 5.037 4.340 0.002 0.000 0.281 66 L C 0.212 176.935 176.870 -0.244 0.000 1.024 66 L CA 0.492 55.146 54.840 -0.310 0.000 0.810 66 L CB 2.095 43.983 42.059 -0.285 0.000 1.240 66 L HN 0.700 nan 8.230 nan 0.000 0.427 67 T N 4.695 119.120 114.554 -0.215 0.000 2.753 67 T HA 0.394 4.745 4.350 0.002 0.000 0.297 67 T C -0.342 174.275 174.700 -0.138 0.000 0.981 67 T CA -0.374 61.634 62.100 -0.154 0.000 0.956 67 T CB 0.671 69.473 68.868 -0.109 0.000 0.936 67 T HN 0.501 nan 8.240 nan 0.000 0.463 68 V N 2.769 122.584 119.914 -0.165 0.000 2.258 68 V HA 0.334 4.455 4.120 0.002 0.000 0.258 68 V C 0.972 177.037 176.094 -0.048 0.000 1.121 68 V CA -0.370 61.824 62.300 -0.176 0.000 0.942 68 V CB -0.215 31.386 31.823 -0.370 0.000 1.170 68 V HN 0.779 nan 8.190 nan 0.000 0.487 69 T N 2.598 117.167 114.554 0.024 0.000 2.852 69 T HA -0.017 4.334 4.350 0.002 0.000 0.256 69 T C 0.948 175.694 174.700 0.077 0.000 1.038 69 T CA 1.107 63.230 62.100 0.037 0.000 1.141 69 T CB -0.011 68.878 68.868 0.035 0.000 0.869 69 T HN 0.705 nan 8.240 nan 0.000 0.439 70 Q N 2.865 122.752 119.800 0.145 0.000 2.296 70 Q HA 0.217 4.557 4.340 0.002 0.000 0.262 70 Q C -2.720 173.390 176.000 0.183 0.000 0.981 70 Q CA -2.056 53.830 55.803 0.139 0.000 0.905 70 Q CB 0.736 29.547 28.738 0.121 0.000 1.186 70 Q HN 0.098 nan 8.270 nan 0.000 0.399 71 P HA 0.347 nan 4.420 nan 0.000 0.269 71 P C -0.412 176.955 177.300 0.112 0.000 1.215 71 P CA 0.455 63.620 63.100 0.109 0.000 0.780 71 P CB 0.854 32.590 31.700 0.060 0.000 0.898 72 G N -0.193 108.684 108.800 0.128 0.000 2.331 72 G HA2 0.378 4.339 3.960 0.002 0.000 0.402 72 G HA3 0.378 4.339 3.960 0.002 0.000 0.402 72 G C -1.668 173.332 174.900 0.166 0.000 1.275 72 G CA -0.265 44.886 45.100 0.085 0.000 1.003 72 G HN 0.556 nan 8.290 nan 0.000 0.500 73 A N -0.661 122.209 122.820 0.082 0.000 2.317 73 A HA 0.833 5.154 4.320 0.002 0.000 0.327 73 A C -1.311 176.342 177.584 0.116 0.000 1.178 73 A CA -0.449 51.679 52.037 0.152 0.000 0.817 73 A CB 0.884 19.937 19.000 0.088 0.000 1.189 73 A HN 1.220 nan 8.150 nan 0.000 0.489 74 Y N 1.265 121.581 120.300 0.028 0.000 2.341 74 Y HA 0.543 5.094 4.550 0.002 0.000 0.338 74 Y C -0.373 175.539 175.900 0.021 0.000 0.965 74 Y CA -1.054 57.072 58.100 0.045 0.000 1.108 74 Y CB 1.859 40.380 38.460 0.101 0.000 1.180 74 Y HN 0.537 nan 8.280 nan 0.000 0.458 75 L N 5.626 126.920 121.223 0.118 0.000 2.276 75 L HA 0.676 5.017 4.340 0.002 0.000 0.286 75 L C -0.547 176.317 176.870 -0.010 0.000 1.024 75 L CA -0.704 54.172 54.840 0.059 0.000 0.826 75 L CB 0.743 42.834 42.059 0.052 0.000 1.211 75 L HN 0.483 nan 8.230 nan 0.000 0.422 76 V N 2.655 122.537 119.914 -0.052 0.000 2.732 76 V HA 0.791 4.912 4.120 0.002 0.000 0.310 76 V C -0.559 175.428 176.094 -0.178 0.000 1.053 76 V CA -0.718 61.474 62.300 -0.179 0.000 0.957 76 V CB 1.674 33.368 31.823 -0.215 0.000 1.018 76 V HN 0.832 nan 8.190 nan 0.000 0.452 77 K N 2.468 122.771 120.400 -0.163 0.000 2.395 77 K HA 0.708 5.029 4.320 0.002 0.000 0.247 77 K C -0.968 175.747 176.600 0.193 0.000 0.973 77 K CA -0.601 55.715 56.287 0.048 0.000 0.828 77 K CB 1.867 34.221 32.500 -0.243 0.000 1.272 77 K HN 0.851 nan 8.250 nan 0.000 0.439 78 C N 2.564 122.103 119.300 0.398 0.000 2.415 78 C HA 0.244 4.705 4.460 0.002 0.000 0.369 78 C C 1.535 176.587 174.990 0.103 0.000 1.279 78 C CA -0.072 59.090 59.018 0.239 0.000 1.886 78 C CB -0.163 27.699 27.740 0.205 0.000 2.468 78 C HN 0.949 nan 8.230 nan 0.000 0.553 79 T N 6.213 120.760 114.554 -0.011 0.000 2.622 79 T HA -0.078 4.273 4.350 0.002 0.000 0.266 79 T C -0.591 174.080 174.700 -0.047 0.000 1.047 79 T CA 2.426 64.490 62.100 -0.060 0.000 1.159 79 T CB -0.989 67.820 68.868 -0.097 0.000 0.863 79 T HN 0.804 nan 8.240 nan 0.000 0.422 80 P HA -0.058 nan 4.420 nan 0.000 0.223 80 P C 0.406 177.601 177.300 -0.174 0.000 1.151 80 P CA 1.350 64.293 63.100 -0.262 0.000 0.787 80 P CB -0.168 31.215 31.700 -0.529 0.000 0.788 81 H N -3.474 115.667 119.070 0.117 0.000 2.592 81 H HA 0.106 4.663 4.556 0.002 0.000 0.279 81 H C 1.509 176.940 175.328 0.172 0.000 1.089 81 H CA -0.497 55.625 56.048 0.123 0.000 1.150 81 H CB 0.011 29.847 29.762 0.124 0.000 1.575 81 H HN -0.052 nan 8.280 nan 0.000 0.547 82 Y N 2.106 122.485 120.300 0.131 0.000 2.081 82 Y HA -0.272 4.279 4.550 0.002 0.000 0.280 82 Y C 2.340 178.293 175.900 0.088 0.000 1.163 82 Y CA 1.714 59.876 58.100 0.103 0.000 1.135 82 Y CB -0.562 37.929 38.460 0.052 0.000 0.970 82 Y HN 0.218 nan 8.280 nan 0.000 0.498 83 A N -0.176 122.639 122.820 -0.008 0.000 2.216 83 A HA -0.078 4.243 4.320 0.002 0.000 0.214 83 A C 1.933 179.487 177.584 -0.050 0.000 1.160 83 A CA 1.361 53.320 52.037 -0.129 0.000 0.725 83 A CB -0.919 18.049 19.000 -0.053 0.000 0.784 83 A HN 0.597 nan 8.150 nan 0.000 0.472 84 M N -1.426 118.193 119.600 0.033 0.000 2.495 84 M HA 0.246 4.727 4.480 0.002 0.000 0.237 84 M C 1.210 177.527 176.300 0.029 0.000 1.131 84 M CA 0.725 56.045 55.300 0.033 0.000 1.032 84 M CB 0.304 32.939 32.600 0.057 0.000 1.513 84 M HN 0.526 nan 8.290 nan 0.000 0.488 85 G N 1.761 110.578 108.800 0.028 0.000 2.144 85 G HA2 -0.246 3.715 3.960 0.002 0.000 0.218 85 G HA3 -0.246 3.715 3.960 0.002 0.000 0.218 85 G C 0.047 175.035 174.900 0.148 0.000 0.988 85 G CA -0.278 44.855 45.100 0.056 0.000 0.659 85 G HN 0.493 nan 8.290 nan 0.000 0.522 86 M N 1.354 121.083 119.600 0.214 0.000 2.497 86 M HA 0.625 5.106 4.480 0.002 0.000 0.336 86 M C 0.228 176.853 176.300 0.542 0.000 1.378 86 M CA -0.402 55.073 55.300 0.292 0.000 1.375 86 M CB -0.377 32.338 32.600 0.192 0.000 1.337 86 M HN 0.415 nan 8.290 nan 0.000 0.461 87 I N 1.112 122.014 120.570 0.552 0.000 2.994 87 I HA 1.011 5.182 4.170 0.002 0.000 0.306 87 I C -1.415 174.821 176.117 0.199 0.000 1.195 87 I CA -0.914 60.607 61.300 0.369 0.000 1.001 87 I CB 2.244 40.409 38.000 0.275 0.000 1.244 87 I HN 0.433 nan 8.210 nan 0.000 0.437 88 A N 3.487 126.220 122.820 -0.146 0.000 2.449 88 A HA 0.826 5.147 4.320 0.002 0.000 0.302 88 A C -1.684 175.886 177.584 -0.023 0.000 1.048 88 A CA -0.578 51.388 52.037 -0.118 0.000 0.708 88 A CB 1.761 20.546 19.000 -0.360 0.000 1.274 88 A HN 0.835 nan 8.150 nan 0.000 0.410 89 L N 2.970 124.222 121.223 0.048 0.000 2.265 89 L HA 0.660 5.001 4.340 0.002 0.000 0.289 89 L C -0.985 175.853 176.870 -0.054 0.000 1.033 89 L CA -0.168 54.709 54.840 0.061 0.000 0.814 89 L CB 0.503 42.657 42.059 0.158 0.000 1.203 89 L HN 0.541 nan 8.230 nan 0.000 0.423 90 I N 5.565 126.128 120.570 -0.011 0.000 2.312 90 I HA 0.519 4.690 4.170 0.002 0.000 0.290 90 I C 0.099 176.187 176.117 -0.048 0.000 1.008 90 I CA -0.537 60.696 61.300 -0.111 0.000 1.226 90 I CB 1.564 39.489 38.000 -0.126 0.000 1.371 90 I HN 0.760 nan 8.210 nan 0.000 0.468 91 A N 7.185 129.889 122.820 -0.193 0.000 2.322 91 A HA 0.633 4.954 4.320 0.002 0.000 0.327 91 A C -0.447 177.112 177.584 -0.042 0.000 1.394 91 A CA -0.451 51.545 52.037 -0.067 0.000 0.921 91 A CB 0.456 19.406 19.000 -0.082 0.000 1.153 91 A HN 0.477 nan 8.150 nan 0.000 0.523 92 V N 2.861 122.805 119.914 0.050 0.000 2.350 92 V HA 0.685 4.806 4.120 0.002 0.000 0.276 92 V C 0.970 177.096 176.094 0.052 0.000 1.028 92 V CA 0.634 62.957 62.300 0.037 0.000 0.860 92 V CB 0.117 31.989 31.823 0.083 0.000 0.990 92 V HN 1.831 nan 8.190 nan 0.000 0.453 93 G N 4.657 113.473 108.800 0.026 0.000 2.860 93 G HA2 -0.153 3.808 3.960 0.002 0.000 0.553 93 G HA3 -0.153 3.808 3.960 0.002 0.000 0.553 93 G C -0.606 174.318 174.900 0.041 0.000 1.439 93 G CA -0.623 44.495 45.100 0.031 0.000 0.879 93 G HN 0.701 nan 8.290 nan 0.000 0.545 94 D N 0.119 120.541 120.400 0.038 0.000 2.400 94 D HA 0.386 5.027 4.640 0.002 0.000 0.238 94 D C 1.264 177.592 176.300 0.047 0.000 1.157 94 D CA 0.965 54.990 54.000 0.043 0.000 0.889 94 D CB 0.607 41.427 40.800 0.033 0.000 1.199 94 D HN 1.007 nan 8.370 nan 0.000 0.436 95 S N 0.717 116.449 115.700 0.052 0.000 3.447 95 S HA -0.122 4.349 4.470 0.002 0.000 0.371 95 S C -2.226 172.403 174.600 0.049 0.000 0.951 95 S CA -0.403 57.826 58.200 0.049 0.000 1.269 95 S CB -1.129 62.092 63.200 0.035 0.000 0.919 95 S HN 0.386 nan 8.310 nan 0.000 0.516 96 P HA 0.171 nan 4.420 nan 0.000 0.261 96 P C 0.847 178.173 177.300 0.043 0.000 1.183 96 P CA 0.370 63.506 63.100 0.060 0.000 0.761 96 P CB 0.657 32.407 31.700 0.083 0.000 0.785 97 A N 4.488 127.325 122.820 0.029 0.000 1.969 97 A HA -0.171 4.150 4.320 0.002 0.000 0.218 97 A C 1.482 179.072 177.584 0.011 0.000 1.169 97 A CA 1.415 53.462 52.037 0.017 0.000 0.635 97 A CB -0.744 18.262 19.000 0.010 0.000 0.810 97 A HN 0.698 nan 8.150 nan 0.000 0.445 98 N N -0.161 118.542 118.700 0.004 0.000 2.251 98 N HA 0.072 4.813 4.740 0.002 0.000 0.217 98 N C 0.957 176.472 175.510 0.009 0.000 1.124 98 N CA 0.058 53.105 53.050 -0.005 0.000 0.843 98 N CB 0.110 38.578 38.487 -0.033 0.000 1.024 98 N HN 0.289 nan 8.380 nan 0.000 0.501 99 L N 1.494 122.733 121.223 0.026 0.000 2.027 99 L HA -0.055 4.286 4.340 0.002 0.000 0.206 99 L C 1.320 178.210 176.870 0.034 0.000 1.074 99 L CA 1.907 56.772 54.840 0.042 0.000 0.745 99 L CB -0.572 41.524 42.059 0.060 0.000 0.898 99 L HN -0.034 nan 8.230 nan 0.000 0.433 100 D N -0.773 119.643 120.400 0.026 0.000 2.117 100 D HA -0.236 4.405 4.640 0.002 0.000 0.197 100 D C 1.989 178.299 176.300 0.017 0.000 0.987 100 D CA 1.129 55.141 54.000 0.021 0.000 0.829 100 D CB -0.227 40.583 40.800 0.016 0.000 0.961 100 D HN 0.496 nan 8.370 nan 0.000 0.460 101 Q N 0.846 120.653 119.800 0.011 0.000 2.002 101 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 101 Q C 2.466 178.472 176.000 0.010 0.000 0.988 101 Q CA 1.120 56.926 55.803 0.006 0.000 0.843 101 Q CB -0.442 28.294 28.738 -0.003 0.000 0.908 101 Q HN 0.324 nan 8.270 nan 0.000 0.420 102 I N 0.485 121.062 120.570 0.013 0.000 2.194 102 I HA -0.311 3.860 4.170 0.002 0.000 0.246 102 I C 2.507 178.644 176.117 0.032 0.000 1.093 102 I CA 1.079 62.392 61.300 0.022 0.000 1.355 102 I CB -0.345 37.672 38.000 0.029 0.000 1.046 102 I HN 0.051 nan 8.210 nan 0.000 0.413 103 V N -0.199 119.735 119.914 0.033 0.000 2.392 103 V HA -0.296 3.825 4.120 0.002 0.000 0.249 103 V C 2.418 178.527 176.094 0.026 0.000 1.059 103 V CA 2.205 64.525 62.300 0.033 0.000 1.051 103 V CB -0.519 31.322 31.823 0.031 0.000 0.658 103 V HN 0.379 nan 8.190 nan 0.000 0.455 104 S N -0.817 114.895 115.700 0.020 0.000 2.461 104 S HA 0.225 4.696 4.470 0.002 0.000 0.228 104 S C 1.126 175.736 174.600 0.016 0.000 1.005 104 S CA 0.481 58.690 58.200 0.015 0.000 0.942 104 S CB -0.219 62.987 63.200 0.011 0.000 0.776 104 S HN 0.614 nan 8.310 nan 0.000 0.514 105 A N 1.743 124.574 122.820 0.020 0.000 2.406 105 A HA 0.316 4.637 4.320 0.002 0.000 0.243 105 A C 0.280 177.881 177.584 0.028 0.000 1.082 105 A CA -0.200 51.849 52.037 0.020 0.000 0.786 105 A CB 0.058 19.071 19.000 0.021 0.000 1.029 105 A HN 0.344 nan 8.150 nan 0.000 0.495 106 K N 0.784 121.200 120.400 0.028 0.000 2.412 106 K HA 0.279 4.599 4.320 0.002 0.000 0.281 106 K C -0.094 176.539 176.600 0.054 0.000 1.027 106 K CA 0.399 56.705 56.287 0.031 0.000 0.989 106 K CB 0.127 32.642 32.500 0.025 0.000 0.935 106 K HN 0.782 nan 8.250 nan 0.000 0.475 107 K N 2.919 123.343 120.400 0.040 0.000 2.625 107 K HA 0.354 4.675 4.320 0.002 0.000 0.284 107 K C -3.074 173.503 176.600 -0.039 0.000 0.984 107 K CA -1.686 54.626 56.287 0.042 0.000 0.865 107 K CB 0.801 33.352 32.500 0.085 0.000 1.468 107 K HN 0.233 nan 8.250 nan 0.000 0.407 108 P HA 0.133 nan 4.420 nan 0.000 0.268 108 P C -0.078 177.162 177.300 -0.101 0.000 1.205 108 P CA -0.491 62.523 63.100 -0.144 0.000 0.771 108 P CB 0.713 32.259 31.700 -0.257 0.000 0.858 109 K N 2.041 122.404 120.400 -0.063 0.000 2.059 109 K HA -0.155 4.166 4.320 0.002 0.000 0.212 109 K C 1.748 178.323 176.600 -0.042 0.000 1.050 109 K CA 1.634 57.897 56.287 -0.040 0.000 0.927 109 K CB -0.939 31.544 32.500 -0.028 0.000 0.714 109 K HN 0.467 nan 8.250 nan 0.000 0.447 110 I N 0.042 120.578 120.570 -0.057 0.000 2.286 110 I HA -0.253 3.918 4.170 0.002 0.000 0.248 110 I C 1.969 178.059 176.117 -0.046 0.000 1.115 110 I CA 0.856 62.129 61.300 -0.046 0.000 1.392 110 I CB -0.158 37.813 38.000 -0.049 0.000 1.065 110 I HN -0.101 nan 8.210 nan 0.000 0.418 111 V N 0.249 120.108 119.914 -0.092 0.000 2.358 111 V HA -0.292 3.829 4.120 0.002 0.000 0.246 111 V C 2.428 178.519 176.094 -0.006 0.000 1.047 111 V CA 1.788 64.047 62.300 -0.068 0.000 1.035 111 V CB -0.600 31.110 31.823 -0.187 0.000 0.658 111 V HN 0.398 nan 8.190 nan 0.000 0.452 112 Q N 0.126 119.918 119.800 -0.014 0.000 2.096 112 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 112 Q C 2.236 178.245 176.000 0.015 0.000 0.982 112 Q CA 1.865 57.673 55.803 0.009 0.000 0.850 112 Q CB -0.353 28.385 28.738 0.001 0.000 0.901 112 Q HN 0.527 nan 8.270 nan 0.000 0.422 113 E N 0.041 120.245 120.200 0.006 0.000 2.038 113 E HA -0.182 4.169 4.350 0.002 0.000 0.195 113 E C 1.996 178.609 176.600 0.022 0.000 1.000 113 E CA 1.228 57.634 56.400 0.010 0.000 0.803 113 E CB -0.089 29.613 29.700 0.003 0.000 0.750 113 E HN 0.359 nan 8.360 nan 0.000 0.448 114 R N 0.041 120.560 120.500 0.031 0.000 2.092 114 R HA -0.132 4.209 4.340 0.002 0.000 0.231 114 R C 2.461 178.799 176.300 0.063 0.000 1.119 114 R CA 0.835 56.965 56.100 0.051 0.000 0.970 114 R CB -0.583 29.759 30.300 0.069 0.000 0.864 114 R HN 0.153 nan 8.270 nan 0.000 0.440 115 L N 1.757 123.019 121.223 0.064 0.000 2.017 115 L HA -0.134 4.207 4.340 0.002 0.000 0.208 115 L C 1.795 178.700 176.870 0.058 0.000 1.073 115 L CA 1.842 56.728 54.840 0.076 0.000 0.745 115 L CB -0.484 41.620 42.059 0.074 0.000 0.894 115 L HN 0.085 nan 8.230 nan 0.000 0.432 116 E N -0.653 119.571 120.200 0.039 0.000 2.077 116 E HA -0.227 4.124 4.350 0.002 0.000 0.193 116 E C 2.175 178.784 176.600 0.014 0.000 0.989 116 E CA 1.041 57.456 56.400 0.025 0.000 0.800 116 E CB -0.121 29.589 29.700 0.017 0.000 0.746 116 E HN 0.392 nan 8.360 nan 0.000 0.452 117 K N 0.748 121.158 120.400 0.017 0.000 2.009 117 K HA -0.175 4.146 4.320 0.002 0.000 0.210 117 K C 2.362 178.961 176.600 -0.001 0.000 1.049 117 K CA 1.809 58.101 56.287 0.009 0.000 0.929 117 K CB -0.294 32.217 32.500 0.018 0.000 0.714 117 K HN 0.163 nan 8.250 nan 0.000 0.440 118 V N -0.847 119.081 119.914 0.025 0.000 2.407 118 V HA -0.225 3.896 4.120 0.002 0.000 0.248 118 V C 2.206 178.257 176.094 -0.072 0.000 1.055 118 V CA 1.514 63.823 62.300 0.016 0.000 1.049 118 V CB -0.648 31.251 31.823 0.127 0.000 0.662 118 V HN 0.212 nan 8.190 nan 0.000 0.455 119 I N 1.207 121.766 120.570 -0.019 0.000 2.113 119 I HA -0.022 4.149 4.170 0.002 0.000 0.238 119 I C 2.193 178.250 176.117 -0.099 0.000 1.070 119 I CA 1.097 62.371 61.300 -0.044 0.000 1.332 119 I CB -0.697 37.314 38.000 0.019 0.000 1.044 119 I HN 0.475 nan 8.210 nan 0.000 0.402 120 A N 0.000 122.784 122.820 -0.061 0.000 2.254 120 A HA 0.000 4.321 4.320 0.002 0.000 0.244 120 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 120 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486