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 3dlo_1_B DATA FIRST_RESID 2 DATA SEQUENCE IYXPIVVAVD KKSDRAERVL RFAAEEARLR GVPVYVVHSL PGGGRTKDED DATA SEQUENCE IIEAKETLSW AVSIIRKEGA EGEEHLLVRG KEPPDDIVDF ADEVDAIAIV DATA SEQUENCE IGIRKRSPTG KLIFGSVARD VILKANKPVI CIK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.832 176.117 -0.474 0.000 1.063 2 I CA 0.000 61.204 61.300 -0.160 0.000 1.566 2 I CB 0.000 37.910 38.000 -0.151 0.000 1.214 6 I N 0.922 121.401 120.570 -0.152 0.000 2.342 6 I HA 0.269 4.439 4.170 0.000 0.000 0.291 6 I C 0.328 176.432 176.117 -0.022 0.000 1.010 6 I CA -0.723 60.544 61.300 -0.055 0.000 1.308 6 I CB 1.376 39.370 38.000 -0.011 0.000 1.400 6 I HN 0.102 nan 8.210 nan 0.000 0.488 7 V N 7.494 127.430 119.914 0.038 0.000 2.394 7 V HA 0.382 4.502 4.120 0.000 0.000 0.282 7 V C 0.016 176.178 176.094 0.114 0.000 1.031 7 V CA -0.647 61.733 62.300 0.134 0.000 0.881 7 V CB 2.244 34.191 31.823 0.205 0.000 0.982 7 V HN 0.515 nan 8.190 nan 0.000 0.451 8 V N 5.092 125.077 119.914 0.119 0.000 2.540 8 V HA 0.906 5.027 4.120 0.000 0.000 0.302 8 V C 0.024 176.173 176.094 0.091 0.000 1.035 8 V CA -0.310 62.048 62.300 0.098 0.000 0.873 8 V CB 1.822 33.699 31.823 0.090 0.000 0.992 8 V HN 1.037 nan 8.190 nan 0.000 0.428 9 A N 6.498 129.368 122.820 0.084 0.000 2.288 9 A HA 0.832 5.152 4.320 0.000 0.000 0.320 9 A C -0.602 177.048 177.584 0.111 0.000 1.217 9 A CA -0.293 51.792 52.037 0.081 0.000 0.840 9 A CB 1.307 20.340 19.000 0.055 0.000 1.179 9 A HN 1.752 nan 8.150 nan 0.000 0.504 10 V N 0.566 120.574 119.914 0.158 0.000 2.680 10 V HA 0.571 4.691 4.120 0.000 0.000 0.309 10 V C 0.157 176.414 176.094 0.271 0.000 1.052 10 V CA -0.456 61.960 62.300 0.193 0.000 0.908 10 V CB 1.797 33.750 31.823 0.217 0.000 1.001 10 V HN 0.816 nan 8.190 nan 0.000 0.431 11 D N 2.797 123.327 120.400 0.216 0.000 2.394 11 D HA 0.224 4.864 4.640 0.000 0.000 0.237 11 D C 0.641 177.017 176.300 0.127 0.000 1.028 11 D CA 1.236 55.393 54.000 0.260 0.000 0.937 11 D CB 0.545 41.440 40.800 0.159 0.000 1.072 11 D HN 0.734 nan 8.370 nan 0.000 0.457 12 K N -0.445 119.989 120.400 0.056 0.000 2.349 12 K HA 0.406 4.726 4.320 0.000 0.000 0.243 12 K C -0.549 176.005 176.600 -0.076 0.000 1.058 12 K CA -0.887 55.373 56.287 -0.045 0.000 0.871 12 K CB 1.764 34.231 32.500 -0.055 0.000 1.337 12 K HN -0.186 nan 8.250 nan 0.000 0.469 13 K N 1.778 122.023 120.400 -0.259 0.000 2.379 13 K HA 0.153 4.473 4.320 0.000 0.000 0.284 13 K C -0.411 175.973 176.600 -0.361 0.000 1.044 13 K CA 0.094 56.015 56.287 -0.610 0.000 0.974 13 K CB 0.725 32.669 32.500 -0.925 0.000 0.962 13 K HN 0.736 nan 8.250 nan 0.000 0.474 14 S N 0.881 116.449 115.700 -0.219 0.000 2.587 14 S HA 0.156 4.626 4.470 0.000 0.000 0.269 14 S C -0.064 174.571 174.600 0.058 0.000 1.154 14 S CA -0.939 57.218 58.200 -0.071 0.000 0.824 14 S CB 1.095 64.284 63.200 -0.018 0.000 1.118 14 S HN 0.470 nan 8.310 nan 0.000 0.462 15 D N 0.960 121.392 120.400 0.052 0.000 2.158 15 D HA -0.116 4.524 4.640 0.000 0.000 0.197 15 D C 1.813 178.181 176.300 0.115 0.000 0.995 15 D CA 1.590 55.647 54.000 0.095 0.000 0.846 15 D CB -0.224 40.610 40.800 0.057 0.000 0.941 15 D HN 0.617 nan 8.370 nan 0.000 0.456 16 R N 0.494 121.047 120.500 0.088 0.000 2.075 16 R HA -0.043 4.298 4.340 0.000 0.000 0.232 16 R C 2.072 178.448 176.300 0.126 0.000 1.126 16 R CA 1.328 57.479 56.100 0.085 0.000 0.963 16 R CB -0.128 30.206 30.300 0.056 0.000 0.858 16 R HN 0.120 nan 8.270 nan 0.000 0.435 17 A N 0.954 123.881 122.820 0.178 0.000 1.933 17 A HA -0.194 4.126 4.320 0.000 0.000 0.218 17 A C 1.997 179.745 177.584 0.273 0.000 1.175 17 A CA 1.524 53.713 52.037 0.253 0.000 0.628 17 A CB -0.554 18.660 19.000 0.355 0.000 0.814 17 A HN 0.531 nan 8.150 nan 0.000 0.444 18 E N -0.428 119.985 120.200 0.354 0.000 2.085 18 E HA -0.225 4.125 4.350 0.000 0.000 0.194 18 E C 2.330 178.990 176.600 0.100 0.000 0.994 18 E CA 1.196 57.711 56.400 0.192 0.000 0.801 18 E CB -0.086 29.773 29.700 0.265 0.000 0.743 18 E HN 0.588 nan 8.360 nan 0.000 0.453 19 R N -0.157 120.411 120.500 0.115 0.000 2.075 19 R HA -0.099 4.242 4.340 0.000 0.000 0.232 19 R C 2.487 178.851 176.300 0.107 0.000 1.126 19 R CA 1.117 57.276 56.100 0.097 0.000 0.963 19 R CB -0.291 30.058 30.300 0.081 0.000 0.858 19 R HN 0.080 nan 8.270 nan 0.000 0.435 20 V N 1.796 121.768 119.914 0.095 0.000 2.252 20 V HA -0.275 3.845 4.120 0.000 0.000 0.249 20 V C 2.337 178.496 176.094 0.109 0.000 1.056 20 V CA 1.840 64.195 62.300 0.093 0.000 1.022 20 V CB -0.445 31.430 31.823 0.087 0.000 0.641 20 V HN 0.284 nan 8.190 nan 0.000 0.445 21 L N -0.903 120.359 121.223 0.064 0.000 2.093 21 L HA -0.134 4.206 4.340 0.000 0.000 0.208 21 L C 2.777 179.660 176.870 0.021 0.000 1.085 21 L CA 1.466 56.313 54.840 0.012 0.000 0.755 21 L CB -0.551 41.444 42.059 -0.106 0.000 0.904 21 L HN 0.223 nan 8.230 nan 0.000 0.435 22 R N -0.840 119.682 120.500 0.036 0.000 2.081 22 R HA -0.188 4.152 4.340 0.000 0.000 0.235 22 R C 2.301 178.640 176.300 0.065 0.000 1.131 22 R CA 1.691 57.809 56.100 0.032 0.000 0.960 22 R CB -0.485 29.841 30.300 0.043 0.000 0.856 22 R HN 0.210 nan 8.270 nan 0.000 0.436 23 F N 1.201 121.146 119.950 -0.007 0.000 2.146 23 F HA -0.149 4.379 4.527 0.000 0.000 0.298 23 F C 2.376 178.172 175.800 -0.006 0.000 1.096 23 F CA 1.374 59.372 58.000 -0.003 0.000 1.275 23 F CB -0.202 38.802 39.000 0.007 0.000 1.008 23 F HN -0.001 nan 8.300 nan 0.000 0.480 24 A N 0.196 123.152 122.820 0.227 0.000 1.902 24 A HA -0.133 4.187 4.320 0.000 0.000 0.217 24 A C 2.356 179.946 177.584 0.009 0.000 1.181 24 A CA 1.728 53.840 52.037 0.126 0.000 0.623 24 A CB -1.508 17.557 19.000 0.109 0.000 0.818 24 A HN 0.453 nan 8.150 nan 0.000 0.443 25 A N -0.483 122.327 122.820 -0.015 0.000 1.972 25 A HA -0.190 4.130 4.320 0.000 0.000 0.219 25 A C 2.033 179.561 177.584 -0.094 0.000 1.169 25 A CA 1.842 53.849 52.037 -0.050 0.000 0.635 25 A CB -0.461 18.507 19.000 -0.053 0.000 0.810 25 A HN 0.706 nan 8.150 nan 0.000 0.446 26 E N -0.433 119.675 120.200 -0.153 0.000 2.046 26 E HA -0.173 4.177 4.350 0.000 0.000 0.190 26 E C 1.848 178.311 176.600 -0.228 0.000 0.982 26 E CA 0.909 57.177 56.400 -0.220 0.000 0.800 26 E CB -0.117 29.380 29.700 -0.339 0.000 0.756 26 E HN 0.559 nan 8.360 nan 0.000 0.449 27 E N 0.418 120.466 120.200 -0.254 0.000 2.085 27 E HA -0.228 4.122 4.350 0.000 0.000 0.194 27 E C 1.976 178.519 176.600 -0.095 0.000 0.994 27 E CA 1.124 57.432 56.400 -0.154 0.000 0.801 27 E CB -0.237 29.428 29.700 -0.058 0.000 0.743 27 E HN 0.362 nan 8.360 nan 0.000 0.453 28 A N 1.317 124.089 122.820 -0.080 0.000 1.873 28 A HA -0.188 4.132 4.320 0.000 0.000 0.215 28 A C 2.213 179.744 177.584 -0.089 0.000 1.186 28 A CA 1.544 53.537 52.037 -0.075 0.000 0.616 28 A CB -0.506 18.459 19.000 -0.058 0.000 0.823 28 A HN 0.093 nan 8.150 nan 0.000 0.442 29 R N -0.589 119.857 120.500 -0.090 0.000 2.113 29 R HA -0.159 4.181 4.340 0.000 0.000 0.244 29 R C 2.049 178.297 176.300 -0.087 0.000 1.142 29 R CA 1.954 58.001 56.100 -0.087 0.000 0.953 29 R CB -0.555 29.692 30.300 -0.088 0.000 0.860 29 R HN 0.568 nan 8.270 nan 0.000 0.438 30 L N -0.571 120.597 121.223 -0.092 0.000 2.093 30 L HA -0.127 4.213 4.340 0.000 0.000 0.208 30 L C 2.283 179.113 176.870 -0.067 0.000 1.085 30 L CA 1.351 56.143 54.840 -0.079 0.000 0.755 30 L CB -0.202 41.805 42.059 -0.087 0.000 0.904 30 L HN 0.125 nan 8.230 nan 0.000 0.435 31 R N -0.288 120.169 120.500 -0.071 0.000 2.254 31 R HA 0.153 4.493 4.340 0.000 0.000 0.195 31 R C 0.955 177.206 176.300 -0.082 0.000 0.957 31 R CA 0.575 56.641 56.100 -0.057 0.000 1.024 31 R CB 0.277 30.550 30.300 -0.044 0.000 0.952 31 R HN 0.390 nan 8.270 nan 0.000 0.484 32 G N 1.535 110.262 108.800 -0.122 0.000 2.248 32 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 32 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 32 G C -0.139 174.554 174.900 -0.344 0.000 1.085 32 G CA 0.222 45.201 45.100 -0.202 0.000 0.845 32 G HN 0.285 nan 8.290 nan 0.000 0.494 33 V N -3.478 116.294 119.914 -0.237 0.000 3.078 33 V HA 0.989 5.109 4.120 0.000 0.000 0.311 33 V C -2.376 173.635 176.094 -0.137 0.000 1.138 33 V CA -2.321 59.847 62.300 -0.221 0.000 1.007 33 V CB 2.529 34.288 31.823 -0.106 0.000 1.045 33 V HN 0.147 nan 8.190 nan 0.000 0.432 34 P HA 0.366 nan 4.420 nan 0.000 0.276 34 P C -0.715 176.568 177.300 -0.030 0.000 1.252 34 P CA -0.262 62.831 63.100 -0.012 0.000 0.802 34 P CB 1.362 33.131 31.700 0.115 0.000 1.035 35 V N 2.179 122.135 119.914 0.071 0.000 2.427 35 V HA 0.201 4.321 4.120 0.000 0.000 0.286 35 V C -0.359 175.933 176.094 0.330 0.000 1.034 35 V CA -0.385 61.973 62.300 0.098 0.000 0.893 35 V CB 0.384 32.250 31.823 0.073 0.000 0.982 35 V HN 0.371 nan 8.190 nan 0.000 0.452 36 Y N 3.579 123.926 120.300 0.078 0.000 2.353 36 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 36 Y C 0.197 176.146 175.900 0.081 0.000 0.972 36 Y CA -1.303 56.854 58.100 0.096 0.000 1.157 36 Y CB 1.661 40.150 38.460 0.048 0.000 1.157 36 Y HN 0.343 nan 8.280 nan 0.000 0.495 37 V N 5.642 125.698 119.914 0.237 0.000 2.432 37 V HA 0.486 4.606 4.120 0.000 0.000 0.275 37 V C 0.058 176.201 176.094 0.083 0.000 1.043 37 V CA -0.772 61.610 62.300 0.136 0.000 0.925 37 V CB 1.150 33.036 31.823 0.104 0.000 0.985 37 V HN 0.512 nan 8.190 nan 0.000 0.466 38 V N 2.106 122.036 119.914 0.026 0.000 2.769 38 V HA 0.793 4.914 4.120 0.000 0.000 0.312 38 V C -0.879 175.243 176.094 0.047 0.000 1.061 38 V CA -0.711 61.547 62.300 -0.071 0.000 0.931 38 V CB 1.806 33.459 31.823 -0.284 0.000 1.010 38 V HN 0.961 nan 8.190 nan 0.000 0.433 39 H N 1.703 120.736 119.070 -0.062 0.000 2.856 39 H HA 0.706 5.262 4.556 0.000 0.000 0.355 39 H C -0.926 174.379 175.328 -0.039 0.000 1.079 39 H CA 0.182 56.215 56.048 -0.025 0.000 1.240 39 H CB 2.092 31.858 29.762 0.006 0.000 1.701 39 H HN 1.039 nan 8.280 nan 0.000 0.527 40 S N 5.426 120.798 115.700 -0.546 0.000 2.437 40 S HA 0.605 5.076 4.470 0.000 0.000 0.305 40 S C -1.211 173.214 174.600 -0.292 0.000 1.109 40 S CA -0.681 57.339 58.200 -0.299 0.000 1.099 40 S CB 0.109 63.189 63.200 -0.201 0.000 1.004 40 S HN 0.554 nan 8.310 nan 0.000 0.475 41 L N 5.762 126.922 121.223 -0.105 0.000 2.341 41 L HA 0.483 4.823 4.340 0.000 0.000 0.267 41 L C -1.765 175.092 176.870 -0.022 0.000 1.009 41 L CA -2.464 52.355 54.840 -0.036 0.000 0.819 41 L CB 2.059 44.136 42.059 0.031 0.000 1.323 41 L HN 0.414 nan 8.230 nan 0.000 0.425 42 P HA -0.088 nan 4.420 nan 0.000 0.213 42 P C 0.900 178.201 177.300 0.003 0.000 1.170 42 P CA 1.790 64.888 63.100 -0.005 0.000 0.893 42 P CB 0.281 31.980 31.700 -0.001 0.000 0.784 43 G N -3.015 105.789 108.800 0.007 0.000 2.179 43 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 43 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 43 G C 0.621 175.526 174.900 0.008 0.000 0.990 43 G CA -0.189 44.917 45.100 0.009 0.000 0.646 43 G HN 0.684 nan 8.290 nan 0.000 0.517 44 G N -0.682 108.122 108.800 0.007 0.000 2.510 44 G HA2 0.575 4.535 3.960 0.000 0.000 0.280 44 G HA3 0.575 4.535 3.960 0.000 0.000 0.280 44 G C 1.403 176.307 174.900 0.007 0.000 1.386 44 G CA 0.319 45.423 45.100 0.006 0.000 1.047 44 G HN 1.130 nan 8.290 nan 0.000 0.527 45 G N -0.713 108.091 108.800 0.006 0.000 2.462 45 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 45 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 45 G C 1.780 176.683 174.900 0.006 0.000 1.121 45 G CA 0.691 45.794 45.100 0.005 0.000 0.758 45 G HN 0.519 nan 8.290 nan 0.000 0.559 46 R N -0.336 120.168 120.500 0.006 0.000 2.200 46 R HA 0.100 4.440 4.340 0.000 0.000 0.208 46 R C 0.673 176.979 176.300 0.009 0.000 1.033 46 R CA 0.347 56.451 56.100 0.007 0.000 1.000 46 R CB -0.126 30.178 30.300 0.006 0.000 0.906 46 R HN 0.109 nan 8.270 nan 0.000 0.462 47 T N 1.864 116.424 114.554 0.010 0.000 2.870 47 T HA 0.109 4.459 4.350 0.000 0.000 0.300 47 T C 0.006 174.714 174.700 0.013 0.000 0.989 47 T CA 0.131 62.239 62.100 0.014 0.000 1.139 47 T CB 0.893 69.770 68.868 0.016 0.000 0.920 47 T HN 0.125 nan 8.240 nan 0.000 0.537 48 K N 2.078 122.487 120.400 0.015 0.000 2.306 48 K HA 0.368 4.688 4.320 0.000 0.000 0.236 48 K C 0.368 176.973 176.600 0.009 0.000 1.013 48 K CA -0.706 55.587 56.287 0.010 0.000 0.857 48 K CB 1.264 33.769 32.500 0.008 0.000 1.214 48 K HN 0.215 nan 8.250 nan 0.000 0.449 49 D N 0.960 121.363 120.400 0.005 0.000 2.123 49 D HA -0.131 4.509 4.640 0.000 0.000 0.196 49 D C 0.970 177.270 176.300 0.000 0.000 0.992 49 D CA 1.662 55.663 54.000 0.003 0.000 0.833 49 D CB 0.200 41.000 40.800 0.000 0.000 0.954 49 D HN 0.550 nan 8.370 nan 0.000 0.455 50 E N 0.209 120.408 120.200 -0.001 0.000 2.274 50 E HA -0.072 4.278 4.350 0.000 0.000 0.194 50 E C 1.361 177.957 176.600 -0.007 0.000 0.996 50 E CA 0.649 57.045 56.400 -0.007 0.000 0.840 50 E CB 0.064 29.759 29.700 -0.008 0.000 0.772 50 E HN 0.295 nan 8.360 nan 0.000 0.491 51 D N 0.151 120.554 120.400 0.005 0.000 2.149 51 D HA -0.074 4.566 4.640 0.000 0.000 0.201 51 D C 1.888 178.197 176.300 0.016 0.000 0.972 51 D CA 0.732 54.743 54.000 0.018 0.000 0.835 51 D CB -0.000 40.822 40.800 0.038 0.000 0.966 51 D HN 0.237 nan 8.370 nan 0.000 0.476 52 I N 0.867 121.445 120.570 0.014 0.000 2.202 52 I HA -0.194 3.976 4.170 0.000 0.000 0.242 52 I C 2.459 178.572 176.117 -0.008 0.000 1.091 52 I CA 0.686 61.992 61.300 0.011 0.000 1.368 52 I CB -0.111 37.895 38.000 0.010 0.000 1.058 52 I HN -0.090 nan 8.210 nan 0.000 0.410 53 I N 0.649 121.211 120.570 -0.013 0.000 2.264 53 I HA -0.318 3.852 4.170 0.000 0.000 0.248 53 I C 2.602 178.697 176.117 -0.037 0.000 1.111 53 I CA 1.605 62.893 61.300 -0.020 0.000 1.382 53 I CB -0.355 37.634 38.000 -0.019 0.000 1.060 53 I HN 0.334 nan 8.210 nan 0.000 0.418 54 E N 1.241 121.411 120.200 -0.049 0.000 2.028 54 E HA -0.209 4.141 4.350 0.000 0.000 0.191 54 E C 2.295 178.818 176.600 -0.129 0.000 0.988 54 E CA 1.288 57.639 56.400 -0.082 0.000 0.799 54 E CB -0.071 29.583 29.700 -0.077 0.000 0.755 54 E HN 0.430 nan 8.360 nan 0.000 0.447 55 A N 1.218 123.950 122.820 -0.147 0.000 1.940 55 A HA -0.196 4.125 4.320 0.000 0.000 0.219 55 A C 2.084 179.597 177.584 -0.119 0.000 1.176 55 A CA 1.529 53.416 52.037 -0.250 0.000 0.631 55 A CB -0.384 18.568 19.000 -0.080 0.000 0.814 55 A HN 0.080 nan 8.150 nan 0.000 0.446 56 K N -0.235 120.135 120.400 -0.050 0.000 2.062 56 K HA -0.065 4.255 4.320 0.000 0.000 0.205 56 K C 1.852 178.452 176.600 -0.001 0.000 1.051 56 K CA 1.321 57.599 56.287 -0.016 0.000 0.941 56 K CB -0.351 32.144 32.500 -0.009 0.000 0.719 56 K HN 0.680 nan 8.250 nan 0.000 0.440 57 E N 0.163 120.355 120.200 -0.013 0.000 2.077 57 E HA -0.118 4.232 4.350 0.000 0.000 0.193 57 E C 1.857 178.494 176.600 0.062 0.000 0.989 57 E CA 1.433 57.840 56.400 0.012 0.000 0.800 57 E CB -0.009 29.677 29.700 -0.024 0.000 0.746 57 E HN 0.250 nan 8.360 nan 0.000 0.452 58 T N 1.555 116.116 114.554 0.011 0.000 2.684 58 T HA -0.149 4.201 4.350 0.000 0.000 0.267 58 T C 1.946 176.785 174.700 0.232 0.000 1.036 58 T CA 0.883 63.040 62.100 0.096 0.000 1.148 58 T CB -0.173 68.661 68.868 -0.056 0.000 0.863 58 T HN 0.096 nan 8.240 nan 0.000 0.436 59 L N 0.581 121.868 121.223 0.106 0.000 2.109 59 L HA -0.056 4.284 4.340 0.000 0.000 0.207 59 L C 2.891 179.818 176.870 0.095 0.000 1.086 59 L CA 0.915 55.815 54.840 0.099 0.000 0.760 59 L CB -0.502 41.589 42.059 0.054 0.000 0.910 59 L HN 0.281 nan 8.230 nan 0.000 0.437 60 S N -0.505 115.254 115.700 0.098 0.000 2.356 60 S HA -0.266 4.204 4.470 0.000 0.000 0.223 60 S C 1.766 176.434 174.600 0.113 0.000 1.032 60 S CA 1.450 59.700 58.200 0.082 0.000 1.005 60 S CB -0.450 62.796 63.200 0.076 0.000 0.867 60 S HN 0.555 nan 8.310 nan 0.000 0.449 61 W N 2.240 123.534 121.300 -0.010 0.000 2.338 61 W HA -0.092 4.568 4.660 0.000 0.000 0.304 61 W C 2.283 178.805 176.519 0.006 0.000 1.212 61 W CA 1.762 59.105 57.345 -0.005 0.000 1.264 61 W CB -0.846 28.607 29.460 -0.011 0.000 1.142 61 W HN 0.341 nan 8.180 nan 0.000 0.512 62 A N -0.053 122.705 122.820 -0.103 0.000 1.898 62 A HA -0.149 4.171 4.320 0.000 0.000 0.216 62 A C 2.053 179.469 177.584 -0.280 0.000 1.181 62 A CA 2.223 54.032 52.037 -0.380 0.000 0.620 62 A CB -1.217 17.763 19.000 -0.033 0.000 0.819 62 A HN 0.203 nan 8.150 nan 0.000 0.442 63 V N 1.061 120.904 119.914 -0.118 0.000 2.407 63 V HA -0.249 3.871 4.120 0.000 0.000 0.248 63 V C 3.036 179.063 176.094 -0.112 0.000 1.055 63 V CA 2.358 64.613 62.300 -0.075 0.000 1.049 63 V CB -0.863 30.951 31.823 -0.015 0.000 0.662 63 V HN 0.843 nan 8.190 nan 0.000 0.455 64 S N 0.183 115.800 115.700 -0.138 0.000 2.383 64 S HA -0.188 4.282 4.470 0.000 0.000 0.229 64 S C 1.963 176.450 174.600 -0.188 0.000 1.030 64 S CA 1.502 59.623 58.200 -0.131 0.000 1.002 64 S CB -0.452 62.691 63.200 -0.095 0.000 0.829 64 S HN 0.375 nan 8.310 nan 0.000 0.467 65 I N 2.285 122.656 120.570 -0.333 0.000 2.202 65 I HA -0.073 4.097 4.170 0.000 0.000 0.242 65 I C 2.416 178.422 176.117 -0.186 0.000 1.091 65 I CA 0.555 61.666 61.300 -0.315 0.000 1.368 65 I CB -1.387 36.304 38.000 -0.516 0.000 1.058 65 I HN 0.267 nan 8.210 nan 0.000 0.410 66 I N 0.856 121.326 120.570 -0.167 0.000 2.145 66 I HA -0.315 3.855 4.170 0.000 0.000 0.244 66 I C 2.691 178.766 176.117 -0.070 0.000 1.075 66 I CA 1.625 62.869 61.300 -0.093 0.000 1.332 66 I CB -1.277 36.689 38.000 -0.057 0.000 1.033 66 I HN 0.317 nan 8.210 nan 0.000 0.410 67 R N 0.542 121.001 120.500 -0.068 0.000 2.073 67 R HA -0.090 4.251 4.340 0.000 0.000 0.229 67 R C 2.250 178.521 176.300 -0.049 0.000 1.120 67 R CA 0.921 56.992 56.100 -0.047 0.000 0.967 67 R CB -0.218 30.060 30.300 -0.038 0.000 0.862 67 R HN 0.378 nan 8.270 nan 0.000 0.436 68 K N 0.624 120.988 120.400 -0.060 0.000 2.147 68 K HA -0.111 4.209 4.320 0.000 0.000 0.205 68 K C 1.347 177.918 176.600 -0.047 0.000 1.049 68 K CA 0.850 57.108 56.287 -0.049 0.000 0.936 68 K CB 0.090 32.559 32.500 -0.052 0.000 0.722 68 K HN 0.125 nan 8.250 nan 0.000 0.446 69 E N -0.075 120.090 120.200 -0.058 0.000 2.494 69 E HA -0.007 4.343 4.350 0.000 0.000 0.193 69 E C 0.815 177.385 176.600 -0.050 0.000 1.074 69 E CA 0.413 56.782 56.400 -0.053 0.000 0.867 69 E CB 0.398 30.063 29.700 -0.059 0.000 0.924 69 E HN 0.520 nan 8.360 nan 0.000 0.502 70 G N 0.756 109.529 108.800 -0.045 0.000 2.136 70 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 70 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 70 G C 0.312 175.185 174.900 -0.046 0.000 0.989 70 G CA 0.287 45.361 45.100 -0.043 0.000 0.682 70 G HN 0.523 nan 8.290 nan 0.000 0.522 71 A N -0.638 122.156 122.820 -0.044 0.000 2.350 71 A HA 0.878 5.198 4.320 0.000 0.000 0.318 71 A C -0.135 177.434 177.584 -0.025 0.000 1.132 71 A CA -0.449 51.563 52.037 -0.041 0.000 0.811 71 A CB 1.002 19.976 19.000 -0.043 0.000 1.313 71 A HN 0.448 nan 8.150 nan 0.000 0.454 72 E N 0.019 120.209 120.200 -0.016 0.000 2.283 72 E HA 0.527 4.878 4.350 0.000 0.000 0.278 72 E C 0.170 176.801 176.600 0.052 0.000 1.027 72 E CA 0.065 56.474 56.400 0.014 0.000 0.843 72 E CB 1.269 30.979 29.700 0.017 0.000 1.062 72 E HN 0.847 nan 8.360 nan 0.000 0.401 73 G N 1.557 110.398 108.800 0.067 0.000 2.612 73 G HA2 0.582 4.542 3.960 0.000 0.000 0.298 73 G HA3 0.582 4.542 3.960 0.000 0.000 0.298 73 G C -1.120 173.853 174.900 0.121 0.000 1.336 73 G CA -0.723 44.442 45.100 0.107 0.000 0.953 73 G HN 0.425 nan 8.290 nan 0.000 0.482 74 E N 0.247 120.557 120.200 0.182 0.000 2.314 74 E HA 0.269 4.619 4.350 0.000 0.000 0.272 74 E C -0.912 175.781 176.600 0.155 0.000 0.884 74 E CA -0.689 55.782 56.400 0.118 0.000 0.753 74 E CB 2.754 32.516 29.700 0.102 0.000 1.213 74 E HN 0.594 nan 8.360 nan 0.000 0.432 75 E N 2.219 122.438 120.200 0.031 0.000 2.301 75 E HA 0.292 4.642 4.350 0.000 0.000 0.275 75 E C -0.560 175.989 176.600 -0.085 0.000 1.030 75 E CA -0.288 56.131 56.400 0.032 0.000 0.852 75 E CB 1.069 30.755 29.700 -0.024 0.000 1.060 75 E HN 0.388 nan 8.360 nan 0.000 0.401 76 H N 2.210 121.216 119.070 -0.106 0.000 3.036 76 H HA 0.150 4.706 4.556 0.000 0.000 0.295 76 H C -0.937 174.296 175.328 -0.159 0.000 1.124 76 H CA -0.816 55.131 56.048 -0.168 0.000 1.507 76 H CB 1.115 30.686 29.762 -0.319 0.000 1.591 76 H HN 0.284 nan 8.280 nan 0.000 0.510 77 L N 4.337 125.547 121.223 -0.023 0.000 2.367 77 L HA 0.258 4.598 4.340 0.000 0.000 0.275 77 L C -0.884 175.973 176.870 -0.022 0.000 1.129 77 L CA -0.091 54.752 54.840 0.004 0.000 0.839 77 L CB 0.361 42.430 42.059 0.017 0.000 1.133 77 L HN 0.449 nan 8.230 nan 0.000 0.453 78 L N 6.370 127.570 121.223 -0.039 0.000 2.319 78 L HA 0.531 4.871 4.340 0.000 0.000 0.281 78 L C -0.935 175.925 176.870 -0.017 0.000 1.005 78 L CA -0.776 54.041 54.840 -0.038 0.000 0.828 78 L CB 1.650 43.660 42.059 -0.083 0.000 1.227 78 L HN 0.304 nan 8.230 nan 0.000 0.415 79 V N 4.139 124.055 119.914 0.003 0.000 2.340 79 V HA 0.416 4.536 4.120 0.000 0.000 0.277 79 V C 0.424 176.526 176.094 0.013 0.000 1.017 79 V CA -0.379 61.924 62.300 0.006 0.000 0.820 79 V CB 1.077 32.907 31.823 0.012 0.000 1.028 79 V HN 0.780 nan 8.190 nan 0.000 0.436 80 R N 2.644 123.151 120.500 0.012 0.000 2.569 80 R HA 0.330 4.670 4.340 0.000 0.000 0.422 80 R C 1.264 177.575 176.300 0.018 0.000 0.980 80 R CA 0.237 56.350 56.100 0.023 0.000 1.164 80 R CB 1.458 31.780 30.300 0.038 0.000 1.520 80 R HN 0.930 nan 8.270 nan 0.000 0.567 81 G N 2.247 111.053 108.800 0.010 0.000 2.198 81 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 81 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 81 G C -0.089 174.815 174.900 0.006 0.000 1.025 81 G CA 0.672 45.777 45.100 0.008 0.000 0.769 81 G HN 0.239 nan 8.290 nan 0.000 0.507 82 K N -0.323 120.079 120.400 0.004 0.000 2.306 82 K HA 0.567 4.887 4.320 0.000 0.000 0.236 82 K C 0.116 176.712 176.600 -0.007 0.000 1.013 82 K CA -0.998 55.290 56.287 0.003 0.000 0.857 82 K CB 1.318 33.825 32.500 0.010 0.000 1.214 82 K HN 0.121 nan 8.250 nan 0.000 0.449 83 E N 1.325 121.520 120.200 -0.007 0.000 2.349 83 E HA 0.064 4.414 4.350 0.000 0.000 0.265 83 E C -1.898 174.688 176.600 -0.023 0.000 1.064 83 E CA -1.727 54.665 56.400 -0.014 0.000 0.886 83 E CB 0.662 30.357 29.700 -0.009 0.000 1.036 83 E HN 0.290 nan 8.360 nan 0.000 0.413 84 P HA -0.175 nan 4.420 nan 0.000 0.215 84 P C -1.538 175.745 177.300 -0.029 0.000 1.163 84 P CA 1.920 64.986 63.100 -0.057 0.000 0.894 84 P CB -0.822 30.836 31.700 -0.071 0.000 0.791 85 P HA -0.133 nan 4.420 nan 0.000 0.215 85 P C 1.242 178.544 177.300 0.004 0.000 1.157 85 P CA 1.525 64.621 63.100 -0.005 0.000 0.863 85 P CB -0.432 31.262 31.700 -0.009 0.000 0.787 86 D N -0.484 119.918 120.400 0.004 0.000 2.144 86 D HA -0.169 4.471 4.640 0.000 0.000 0.199 86 D C 1.647 177.965 176.300 0.031 0.000 0.984 86 D CA 1.137 55.146 54.000 0.014 0.000 0.834 86 D CB -0.601 40.205 40.800 0.010 0.000 0.955 86 D HN 0.117 nan 8.370 nan 0.000 0.465 87 D N 0.583 120.998 120.400 0.024 0.000 2.097 87 D HA -0.079 4.562 4.640 0.000 0.000 0.195 87 D C 2.282 178.628 176.300 0.076 0.000 0.989 87 D CA 0.482 54.506 54.000 0.040 0.000 0.827 87 D CB -0.164 40.635 40.800 -0.002 0.000 0.966 87 D HN 0.199 nan 8.370 nan 0.000 0.456 88 I N -0.354 120.246 120.570 0.049 0.000 2.202 88 I HA -0.216 3.954 4.170 0.000 0.000 0.242 88 I C 2.490 178.686 176.117 0.132 0.000 1.091 88 I CA 0.438 61.789 61.300 0.085 0.000 1.368 88 I CB -0.072 37.953 38.000 0.042 0.000 1.058 88 I HN -0.085 nan 8.210 nan 0.000 0.410 89 V N 0.786 120.748 119.914 0.079 0.000 2.295 89 V HA -0.300 3.820 4.120 0.000 0.000 0.246 89 V C 2.070 178.207 176.094 0.072 0.000 1.049 89 V CA 2.055 64.392 62.300 0.063 0.000 1.024 89 V CB -0.602 31.240 31.823 0.031 0.000 0.648 89 V HN 0.398 nan 8.190 nan 0.000 0.447 90 D N -0.605 119.842 120.400 0.079 0.000 2.117 90 D HA -0.188 4.453 4.640 0.000 0.000 0.197 90 D C 1.873 178.231 176.300 0.097 0.000 0.987 90 D CA 1.294 55.338 54.000 0.072 0.000 0.829 90 D CB -0.369 40.474 40.800 0.072 0.000 0.961 90 D HN 0.449 nan 8.370 nan 0.000 0.460 91 F N 1.605 121.564 119.950 0.015 0.000 2.126 91 F HA -0.204 4.323 4.527 0.000 0.000 0.299 91 F C 2.163 177.975 175.800 0.020 0.000 1.096 91 F CA 1.605 59.619 58.000 0.023 0.000 1.255 91 F CB -0.162 38.854 39.000 0.027 0.000 0.997 91 F HN -0.058 nan 8.300 nan 0.000 0.479 92 A N -0.058 122.810 122.820 0.080 0.000 1.898 92 A HA -0.171 4.149 4.320 0.000 0.000 0.216 92 A C 1.952 179.478 177.584 -0.097 0.000 1.181 92 A CA 1.880 53.911 52.037 -0.010 0.000 0.620 92 A CB -0.970 18.070 19.000 0.066 0.000 0.819 92 A HN 0.423 nan 8.150 nan 0.000 0.442 93 D N -0.208 120.157 120.400 -0.058 0.000 2.144 93 D HA -0.112 4.528 4.640 0.000 0.000 0.199 93 D C 1.868 178.106 176.300 -0.103 0.000 0.984 93 D CA 1.380 55.341 54.000 -0.065 0.000 0.834 93 D CB -0.374 40.407 40.800 -0.032 0.000 0.955 93 D HN 0.651 nan 8.370 nan 0.000 0.465 94 E N 0.030 120.143 120.200 -0.144 0.000 2.077 94 E HA -0.122 4.228 4.350 0.000 0.000 0.193 94 E C 2.020 178.494 176.600 -0.210 0.000 0.989 94 E CA 1.107 57.408 56.400 -0.164 0.000 0.800 94 E CB 0.154 29.753 29.700 -0.168 0.000 0.746 94 E HN 0.267 nan 8.360 nan 0.000 0.452 95 V N -1.729 117.984 119.914 -0.335 0.000 3.647 95 V HA 0.098 4.218 4.120 0.000 0.000 0.279 95 V C 0.093 176.075 176.094 -0.187 0.000 1.314 95 V CA 0.395 62.532 62.300 -0.273 0.000 1.125 95 V CB -0.127 31.458 31.823 -0.397 0.000 0.907 95 V HN 0.168 nan 8.190 nan 0.000 0.434 96 D N 0.883 121.190 120.400 -0.154 0.000 2.705 96 D HA -0.157 4.483 4.640 0.000 0.000 0.240 96 D C 0.380 176.615 176.300 -0.109 0.000 1.137 96 D CA 0.843 54.779 54.000 -0.106 0.000 0.677 96 D CB -1.105 39.645 40.800 -0.082 0.000 1.049 96 D HN 1.160 nan 8.370 nan 0.000 0.427 97 A N 0.762 123.512 122.820 -0.117 0.000 2.483 97 A HA 0.384 4.704 4.320 0.000 0.000 0.238 97 A C 1.879 179.426 177.584 -0.061 0.000 1.070 97 A CA 0.072 52.047 52.037 -0.104 0.000 0.770 97 A CB 0.334 19.292 19.000 -0.071 0.000 1.008 97 A HN 0.441 nan 8.150 nan 0.000 0.497 98 I N 0.417 120.955 120.570 -0.054 0.000 2.500 98 I HA 0.112 4.282 4.170 0.000 0.000 0.252 98 I C 1.175 177.288 176.117 -0.007 0.000 1.142 98 I CA 1.627 62.911 61.300 -0.026 0.000 1.451 98 I CB -0.031 37.957 38.000 -0.019 0.000 1.093 98 I HN 0.757 nan 8.210 nan 0.000 0.430 99 A N 0.064 122.883 122.820 -0.001 0.000 2.597 99 A HA 0.659 4.979 4.320 0.000 0.000 0.292 99 A C -1.230 176.372 177.584 0.031 0.000 1.057 99 A CA -0.556 51.494 52.037 0.021 0.000 0.674 99 A CB 0.900 19.926 19.000 0.042 0.000 1.278 99 A HN 0.015 nan 8.150 nan 0.000 0.416 100 I N 0.977 121.572 120.570 0.041 0.000 2.412 100 I HA 0.538 4.708 4.170 0.000 0.000 0.296 100 I C -0.701 175.450 176.117 0.058 0.000 0.987 100 I CA -1.042 60.292 61.300 0.056 0.000 1.180 100 I CB 1.840 39.872 38.000 0.053 0.000 1.340 100 I HN 0.317 nan 8.210 nan 0.000 0.455 101 V N 6.890 126.846 119.914 0.069 0.000 2.448 101 V HA 0.565 4.685 4.120 0.000 0.000 0.295 101 V C -0.115 176.013 176.094 0.057 0.000 1.025 101 V CA -0.549 61.790 62.300 0.065 0.000 0.859 101 V CB 1.601 33.487 31.823 0.106 0.000 0.988 101 V HN 0.625 nan 8.190 nan 0.000 0.431 102 I N 1.230 121.823 120.570 0.038 0.000 2.969 102 I HA 0.986 5.157 4.170 0.000 0.000 0.307 102 I C 0.268 176.407 176.117 0.036 0.000 1.149 102 I CA -0.847 60.481 61.300 0.047 0.000 1.008 102 I CB 2.393 40.422 38.000 0.050 0.000 1.232 102 I HN 0.617 nan 8.210 nan 0.000 0.435 103 G N 4.292 113.122 108.800 0.051 0.000 2.400 103 G HA2 0.656 4.617 3.960 0.000 0.000 0.301 103 G HA3 0.656 4.617 3.960 0.000 0.000 0.301 103 G C -0.662 174.265 174.900 0.044 0.000 1.154 103 G CA -0.538 44.587 45.100 0.041 0.000 0.852 103 G HN 0.461 nan 8.290 nan 0.000 0.511 104 I N 0.724 121.311 120.570 0.028 0.000 2.608 104 I HA 0.344 4.514 4.170 0.000 0.000 0.295 104 I C 0.178 176.292 176.117 -0.004 0.000 1.049 104 I CA -0.931 60.384 61.300 0.026 0.000 1.063 104 I CB 2.300 40.314 38.000 0.022 0.000 1.248 104 I HN 0.482 nan 8.210 nan 0.000 0.424 105 R N 2.738 123.230 120.500 -0.014 0.000 2.449 105 R HA 0.059 4.400 4.340 0.000 0.000 0.296 105 R C -0.031 176.232 176.300 -0.061 0.000 1.047 105 R CA -0.299 55.783 56.100 -0.030 0.000 1.018 105 R CB 0.286 30.569 30.300 -0.028 0.000 0.962 105 R HN 0.272 nan 8.270 nan 0.000 0.428 106 K N 3.213 123.584 120.400 -0.048 0.000 2.310 106 K HA 0.127 4.447 4.320 0.000 0.000 0.290 106 K C -0.792 175.773 176.600 -0.059 0.000 1.077 106 K CA -0.237 56.015 56.287 -0.059 0.000 0.922 106 K CB 0.662 33.138 32.500 -0.041 0.000 1.057 106 K HN 0.182 nan 8.250 nan 0.000 0.479 107 R N 2.307 122.759 120.500 -0.081 0.000 2.343 107 R HA 0.324 4.664 4.340 0.000 0.000 0.320 107 R C -0.691 175.570 176.300 -0.066 0.000 0.956 107 R CA -0.407 55.650 56.100 -0.070 0.000 0.836 107 R CB 1.295 31.542 30.300 -0.088 0.000 1.151 107 R HN 0.873 nan 8.270 nan 0.000 0.450 108 S N 3.343 119.015 115.700 -0.046 0.000 2.585 108 S HA 0.517 4.987 4.470 0.000 0.000 0.273 108 S C -2.042 172.534 174.600 -0.040 0.000 1.339 108 S CA -1.080 57.096 58.200 -0.040 0.000 1.028 108 S CB 0.536 63.719 63.200 -0.028 0.000 0.906 108 S HN 0.325 nan 8.310 nan 0.000 0.528 109 P HA 0.312 nan 4.420 nan 0.000 0.274 109 P C 0.051 177.337 177.300 -0.023 0.000 1.237 109 P CA -0.452 62.629 63.100 -0.032 0.000 0.793 109 P CB 0.530 32.214 31.700 -0.028 0.000 0.977 110 T N -3.021 111.521 114.554 -0.020 0.000 3.672 110 T HA 0.492 4.842 4.350 0.000 0.000 0.296 110 T C 0.831 175.525 174.700 -0.011 0.000 0.979 110 T CA 0.039 62.130 62.100 -0.014 0.000 1.013 110 T CB -0.760 68.099 68.868 -0.014 0.000 1.184 110 T HN 0.719 nan 8.240 nan 0.000 0.477 111 G N 1.573 110.367 108.800 -0.010 0.000 2.176 111 G HA2 -0.202 3.759 3.960 0.000 0.000 0.253 111 G HA3 -0.202 3.759 3.960 0.000 0.000 0.253 111 G C -0.130 174.767 174.900 -0.006 0.000 0.979 111 G CA 0.393 45.489 45.100 -0.006 0.000 0.641 111 G HN 1.100 nan 8.290 nan 0.000 0.530 112 K N -2.077 118.318 120.400 -0.009 0.000 2.735 112 K HA 0.731 5.051 4.320 0.000 0.000 0.295 112 K C -2.214 174.374 176.600 -0.019 0.000 1.052 112 K CA -1.218 55.065 56.287 -0.008 0.000 0.853 112 K CB 1.056 33.554 32.500 -0.003 0.000 1.535 112 K HN 0.861 nan 8.250 nan 0.000 0.383 113 L N 1.979 123.189 121.223 -0.021 0.000 2.666 113 L HA 0.423 4.763 4.340 0.000 0.000 0.258 113 L C -1.536 175.302 176.870 -0.053 0.000 0.991 113 L CA -0.332 54.478 54.840 -0.050 0.000 0.916 113 L CB 1.106 43.131 42.059 -0.057 0.000 1.199 113 L HN 0.734 nan 8.230 nan 0.000 0.439 114 I N -0.323 120.213 120.570 -0.057 0.000 2.607 114 I HA 0.658 4.828 4.170 0.000 0.000 0.305 114 I C -0.792 175.287 176.117 -0.062 0.000 0.995 114 I CA -0.384 60.911 61.300 -0.007 0.000 1.148 114 I CB 1.364 39.380 38.000 0.026 0.000 1.323 114 I HN 0.332 nan 8.210 nan 0.000 0.461 115 F N 2.837 122.786 119.950 -0.002 0.000 2.410 115 F HA 0.600 5.127 4.527 0.000 0.000 0.348 115 F C 1.309 177.109 175.800 -0.000 0.000 1.106 115 F CA 0.099 58.098 58.000 -0.001 0.000 1.163 115 F CB 1.407 40.406 39.000 -0.002 0.000 1.129 115 F HN 0.759 nan 8.300 nan 0.000 0.516 116 G N 1.506 110.417 108.800 0.184 0.000 2.484 116 G HA2 0.081 4.041 3.960 0.000 0.000 0.235 116 G HA3 0.081 4.041 3.960 0.000 0.000 0.235 116 G C 0.936 175.927 174.900 0.151 0.000 1.282 116 G CA 0.148 45.326 45.100 0.130 0.000 0.857 116 G HN 0.766 nan 8.290 nan 0.000 0.571 117 S N 1.004 116.757 115.700 0.087 0.000 2.402 117 S HA -0.134 4.336 4.470 0.000 0.000 0.229 117 S C 2.394 177.014 174.600 0.034 0.000 1.021 117 S CA 1.426 59.659 58.200 0.054 0.000 0.974 117 S CB -0.149 63.072 63.200 0.034 0.000 0.800 117 S HN 0.373 nan 8.310 nan 0.000 0.484 118 V N 2.348 122.287 119.914 0.041 0.000 2.244 118 V HA -0.083 4.037 4.120 0.000 0.000 0.244 118 V C 3.058 179.171 176.094 0.030 0.000 1.042 118 V CA 1.745 64.061 62.300 0.027 0.000 1.006 118 V CB -1.622 30.218 31.823 0.028 0.000 0.641 118 V HN 0.627 nan 8.190 nan 0.000 0.446 119 A N 0.507 123.370 122.820 0.072 0.000 1.873 119 A HA -0.332 3.989 4.320 0.000 0.000 0.218 119 A C 2.413 179.996 177.584 -0.002 0.000 1.193 119 A CA 2.599 54.692 52.037 0.094 0.000 0.629 119 A CB -0.742 18.386 19.000 0.214 0.000 0.826 119 A HN 0.533 nan 8.150 nan 0.000 0.447 120 R N -0.483 119.989 120.500 -0.048 0.000 2.094 120 R HA -0.231 4.109 4.340 0.000 0.000 0.239 120 R C 1.521 177.688 176.300 -0.222 0.000 1.137 120 R CA 2.271 58.164 56.100 -0.343 0.000 0.943 120 R CB -0.591 29.549 30.300 -0.266 0.000 0.850 120 R HN 0.455 nan 8.270 nan 0.000 0.433 121 D N -0.082 120.255 120.400 -0.105 0.000 2.144 121 D HA -0.103 4.537 4.640 0.000 0.000 0.200 121 D C 2.004 178.269 176.300 -0.059 0.000 0.978 121 D CA 1.111 55.068 54.000 -0.073 0.000 0.833 121 D CB -0.112 40.665 40.800 -0.038 0.000 0.961 121 D HN 0.129 nan 8.370 nan 0.000 0.470 122 V N 1.031 120.919 119.914 -0.043 0.000 2.295 122 V HA -0.214 3.907 4.120 0.000 0.000 0.246 122 V C 2.469 178.539 176.094 -0.040 0.000 1.049 122 V CA 1.171 63.458 62.300 -0.023 0.000 1.024 122 V CB -0.295 31.528 31.823 0.000 0.000 0.648 122 V HN 0.187 nan 8.190 nan 0.000 0.447 123 I N -0.749 119.775 120.570 -0.076 0.000 2.286 123 I HA -0.198 3.972 4.170 0.000 0.000 0.245 123 I C 2.156 178.220 176.117 -0.089 0.000 1.104 123 I CA 1.478 62.728 61.300 -0.083 0.000 1.397 123 I CB -0.164 37.758 38.000 -0.130 0.000 1.072 123 I HN 0.240 nan 8.210 nan 0.000 0.417 124 L N -0.063 121.090 121.223 -0.117 0.000 2.249 124 L HA -0.046 4.294 4.340 0.000 0.000 0.207 124 L C 2.300 179.135 176.870 -0.059 0.000 1.090 124 L CA 0.852 55.636 54.840 -0.095 0.000 0.802 124 L CB -0.337 41.652 42.059 -0.117 0.000 0.947 124 L HN 0.087 nan 8.230 nan 0.000 0.453 125 K N 0.693 121.063 120.400 -0.050 0.000 2.296 125 K HA 0.089 4.409 4.320 0.000 0.000 0.200 125 K C 0.974 177.562 176.600 -0.020 0.000 1.048 125 K CA 0.256 56.525 56.287 -0.030 0.000 0.966 125 K CB 0.016 32.502 32.500 -0.023 0.000 0.754 125 K HN 0.192 nan 8.250 nan 0.000 0.466 126 A N 2.108 124.917 122.820 -0.019 0.000 2.531 126 A HA -0.003 4.317 4.320 0.000 0.000 0.236 126 A C 0.165 177.744 177.584 -0.009 0.000 1.062 126 A CA 0.049 52.081 52.037 -0.007 0.000 0.760 126 A CB 0.091 19.089 19.000 -0.004 0.000 0.995 126 A HN 0.285 nan 8.150 nan 0.000 0.501 127 N N 1.445 120.142 118.700 -0.006 0.000 2.320 127 N HA 0.113 4.854 4.740 0.000 0.000 0.237 127 N C -0.557 174.948 175.510 -0.009 0.000 1.129 127 N CA 0.132 53.176 53.050 -0.009 0.000 0.854 127 N CB 0.520 39.001 38.487 -0.010 0.000 1.083 127 N HN 0.455 nan 8.380 nan 0.000 0.504 128 K N 0.641 121.038 120.400 -0.005 0.000 2.480 128 K HA 0.529 4.849 4.320 0.000 0.000 0.258 128 K C -2.658 173.943 176.600 0.002 0.000 0.990 128 K CA -1.789 54.497 56.287 -0.003 0.000 0.857 128 K CB 0.841 33.341 32.500 -0.001 0.000 1.384 128 K HN -0.223 nan 8.250 nan 0.000 0.446 129 P HA 0.088 nan 4.420 nan 0.000 0.266 129 P C -0.777 176.533 177.300 0.017 0.000 1.193 129 P CA -0.216 62.892 63.100 0.013 0.000 0.770 129 P CB 0.451 32.163 31.700 0.021 0.000 0.836 130 V N 4.319 124.241 119.914 0.014 0.000 2.577 130 V HA 0.395 4.515 4.120 0.000 0.000 0.303 130 V C 0.032 176.132 176.094 0.010 0.000 1.042 130 V CA -0.450 61.859 62.300 0.015 0.000 0.872 130 V CB 1.784 33.611 31.823 0.007 0.000 0.998 130 V HN 0.361 nan 8.190 nan 0.000 0.423 131 I N 3.814 124.388 120.570 0.007 0.000 2.362 131 I HA 0.457 4.627 4.170 0.000 0.000 0.289 131 I C -0.549 175.524 176.117 -0.073 0.000 0.994 131 I CA -0.235 61.041 61.300 -0.040 0.000 1.158 131 I CB 1.561 39.546 38.000 -0.025 0.000 1.315 131 I HN 0.506 nan 8.210 nan 0.000 0.451 132 C N 7.203 126.446 119.300 -0.095 0.000 2.303 132 C HA 0.619 5.079 4.460 0.000 0.000 0.326 132 C C -0.038 174.873 174.990 -0.133 0.000 1.285 132 C CA -0.623 58.357 59.018 -0.063 0.000 1.675 132 C CB 0.498 28.241 27.740 0.006 0.000 2.289 132 C HN 0.452 nan 8.230 nan 0.000 0.512 133 I N 3.854 124.360 120.570 -0.106 0.000 2.465 133 I HA 0.434 4.604 4.170 0.000 0.000 0.291 133 I C 0.080 176.168 176.117 -0.049 0.000 1.014 133 I CA -0.586 60.640 61.300 -0.122 0.000 1.093 133 I CB 1.524 39.455 38.000 -0.116 0.000 1.267 133 I HN 0.571 nan 8.210 nan 0.000 0.431 134 K N 0.000 120.374 120.400 -0.044 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 134 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543