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 1tk9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLINLVEKEW QEHQKIVQAS EILKGQIAKV GELLCECLKK GGKILICGNG DATA SEQUENCE GSAADAQHFA AELSGRYKKE RKALAGIALT TDTSALSAIG NDYGFEFVFS DATA SEQUENCE RQVEALGNEK DVLIGISTSG KSPNVLEALK KAKELNXLCL GLSGKGGGXX DATA SEQUENCE NKLCDHNLVV PSDDTARIQE XHILIIHTLC QIIDESF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 L N 0.838 122.061 121.223 -0.001 0.000 2.079 3 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 3 L C 2.069 178.937 176.870 -0.004 0.000 1.081 3 L CA 1.443 56.284 54.840 0.001 0.000 0.752 3 L CB -0.775 41.284 42.059 -0.001 0.000 0.896 3 L HN 0.710 nan 8.230 nan 0.000 0.433 4 I N -0.127 120.433 120.570 -0.016 0.000 2.286 4 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 4 I C 2.207 178.311 176.117 -0.023 0.000 1.115 4 I CA 1.298 62.579 61.300 -0.032 0.000 1.392 4 I CB -0.731 37.245 38.000 -0.039 0.000 1.065 4 I HN 0.264 nan 8.210 nan 0.000 0.418 5 N N 0.457 119.153 118.700 -0.007 0.000 2.244 5 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 5 N C 2.001 177.525 175.510 0.024 0.000 1.016 5 N CA 0.973 54.026 53.050 0.005 0.000 0.866 5 N CB -0.355 38.137 38.487 0.007 0.000 0.980 5 N HN 0.373 nan 8.380 nan 0.000 0.430 6 L N 0.898 122.136 121.223 0.025 0.000 2.017 6 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 6 L C 1.924 178.838 176.870 0.074 0.000 1.073 6 L CA 1.101 55.967 54.840 0.044 0.000 0.745 6 L CB -0.217 41.864 42.059 0.036 0.000 0.894 6 L HN -0.118 nan 8.230 nan 0.000 0.432 7 V N 0.206 120.157 119.914 0.062 0.000 2.407 7 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 7 V C 2.393 178.579 176.094 0.153 0.000 1.055 7 V CA 2.156 64.521 62.300 0.107 0.000 1.049 7 V CB -0.702 31.113 31.823 -0.014 0.000 0.662 7 V HN 0.522 nan 8.190 nan 0.000 0.455 8 E N 0.055 120.291 120.200 0.061 0.000 2.077 8 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 8 E C 2.281 178.977 176.600 0.160 0.000 0.989 8 E CA 1.303 57.750 56.400 0.079 0.000 0.800 8 E CB -0.174 29.537 29.700 0.019 0.000 0.746 8 E HN 0.531 nan 8.360 nan 0.000 0.452 9 K N 0.882 121.354 120.400 0.121 0.000 2.026 9 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 9 K C 2.044 178.729 176.600 0.142 0.000 1.048 9 K CA 1.125 57.478 56.287 0.110 0.000 0.929 9 K CB 0.171 32.715 32.500 0.072 0.000 0.713 9 K HN -0.025 nan 8.250 nan 0.000 0.439 10 E N 0.089 120.392 120.200 0.172 0.000 2.085 10 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 10 E C 1.828 178.529 176.600 0.168 0.000 0.994 10 E CA 0.977 57.471 56.400 0.156 0.000 0.801 10 E CB -0.284 29.522 29.700 0.177 0.000 0.743 10 E HN 0.525 nan 8.360 nan 0.000 0.453 11 W N 1.560 122.878 121.300 0.031 0.000 2.358 11 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 11 W C 2.192 178.759 176.519 0.081 0.000 1.208 11 W CA 1.212 58.583 57.345 0.044 0.000 1.274 11 W CB -0.067 29.400 29.460 0.013 0.000 1.138 11 W HN 0.248 nan 8.180 nan 0.000 0.515 12 Q N -0.186 119.759 119.800 0.241 0.000 2.079 12 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 12 Q C 1.957 178.005 176.000 0.081 0.000 0.974 12 Q CA 1.222 57.110 55.803 0.142 0.000 0.840 12 Q CB -0.385 28.419 28.738 0.110 0.000 0.898 12 Q HN 0.151 nan 8.270 nan 0.000 0.430 13 E N 0.284 120.527 120.200 0.071 0.000 2.077 13 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 13 E C 1.840 178.437 176.600 -0.005 0.000 0.989 13 E CA 1.359 57.776 56.400 0.028 0.000 0.800 13 E CB -0.342 29.375 29.700 0.029 0.000 0.746 13 E HN 0.485 nan 8.360 nan 0.000 0.452 14 H N 1.146 120.159 119.070 -0.095 0.000 2.353 14 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 14 H C 2.121 177.376 175.328 -0.122 0.000 1.090 14 H CA 2.094 58.046 56.048 -0.160 0.000 1.327 14 H CB 0.139 29.708 29.762 -0.322 0.000 1.383 14 H HN 0.108 nan 8.280 nan 0.000 0.508 15 Q N 0.166 119.957 119.800 -0.014 0.000 2.124 15 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 15 Q C 2.233 178.192 176.000 -0.069 0.000 0.977 15 Q CA 1.500 57.290 55.803 -0.022 0.000 0.850 15 Q CB 0.043 28.820 28.738 0.064 0.000 0.901 15 Q HN 0.499 nan 8.270 nan 0.000 0.429 16 K N 0.255 120.623 120.400 -0.053 0.000 2.026 16 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 16 K C 2.013 178.561 176.600 -0.087 0.000 1.048 16 K CA 1.048 57.305 56.287 -0.050 0.000 0.929 16 K CB -0.042 32.441 32.500 -0.030 0.000 0.713 16 K HN 0.164 nan 8.250 nan 0.000 0.439 17 I N 1.021 121.510 120.570 -0.134 0.000 2.315 17 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 17 I C 2.357 178.367 176.117 -0.178 0.000 1.117 17 I CA 1.109 62.317 61.300 -0.154 0.000 1.404 17 I CB -1.159 36.729 38.000 -0.186 0.000 1.071 17 I HN -0.080 nan 8.210 nan 0.000 0.419 18 V N 0.882 120.645 119.914 -0.251 0.000 2.255 18 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 18 V C 2.692 178.723 176.094 -0.105 0.000 1.051 18 V CA 2.211 64.388 62.300 -0.206 0.000 1.018 18 V CB -0.821 30.873 31.823 -0.214 0.000 0.641 18 V HN 0.479 nan 8.190 nan 0.000 0.445 19 Q N -0.203 119.549 119.800 -0.080 0.000 2.084 19 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 19 Q C 2.196 178.170 176.000 -0.042 0.000 0.978 19 Q CA 1.899 57.675 55.803 -0.045 0.000 0.844 19 Q CB -0.293 28.427 28.738 -0.029 0.000 0.898 19 Q HN 0.634 nan 8.270 nan 0.000 0.426 20 A N -0.097 122.692 122.820 -0.051 0.000 1.969 20 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 20 A C 2.074 179.634 177.584 -0.039 0.000 1.169 20 A CA 1.534 53.547 52.037 -0.041 0.000 0.635 20 A CB -0.295 18.678 19.000 -0.045 0.000 0.810 20 A HN 0.379 nan 8.150 nan 0.000 0.445 21 S N -0.259 115.410 115.700 -0.053 0.000 2.607 21 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 21 S C 1.311 175.893 174.600 -0.030 0.000 0.969 21 S CA 0.510 58.685 58.200 -0.043 0.000 0.927 21 S CB -0.139 63.026 63.200 -0.059 0.000 0.772 21 S HN 0.691 nan 8.310 nan 0.000 0.533 22 E N 1.532 121.716 120.200 -0.028 0.000 2.265 22 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 22 E C 1.842 178.434 176.600 -0.013 0.000 0.996 22 E CA 0.972 57.361 56.400 -0.019 0.000 0.832 22 E CB -0.361 29.329 29.700 -0.016 0.000 0.756 22 E HN 0.753 nan 8.360 nan 0.000 0.491 23 I N -1.655 118.907 120.570 -0.013 0.000 2.850 23 I HA -0.171 3.999 4.170 -0.000 0.000 0.266 23 I C 1.639 177.752 176.117 -0.005 0.000 1.257 23 I CA 1.074 62.370 61.300 -0.008 0.000 1.465 23 I CB -0.208 37.788 38.000 -0.006 0.000 1.091 23 I HN 0.029 nan 8.210 nan 0.000 0.467 24 L N 1.654 122.873 121.223 -0.007 0.000 2.567 24 L HA 0.055 4.395 4.340 -0.000 0.000 0.225 24 L C 2.556 179.419 176.870 -0.011 0.000 1.119 24 L CA 0.281 55.118 54.840 -0.005 0.000 0.871 24 L CB -0.485 41.573 42.059 -0.002 0.000 1.036 24 L HN 0.319 nan 8.230 nan 0.000 0.459 25 K N 0.823 121.215 120.400 -0.012 0.000 2.089 25 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 25 K C 1.965 178.553 176.600 -0.020 0.000 1.048 25 K CA 1.835 58.112 56.287 -0.015 0.000 0.926 25 K CB -0.853 31.641 32.500 -0.011 0.000 0.714 25 K HN 0.211 nan 8.250 nan 0.000 0.448 26 G N 0.818 109.608 108.800 -0.017 0.000 2.402 26 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.216 26 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.216 26 G C 1.470 176.348 174.900 -0.037 0.000 1.162 26 G CA 0.621 45.708 45.100 -0.021 0.000 0.777 26 G HN 0.412 nan 8.290 nan 0.000 0.539 27 Q N -0.358 119.422 119.800 -0.033 0.000 2.079 27 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 27 Q C 2.664 178.615 176.000 -0.083 0.000 0.974 27 Q CA 0.798 56.566 55.803 -0.058 0.000 0.840 27 Q CB -0.161 28.566 28.738 -0.018 0.000 0.898 27 Q HN 0.540 nan 8.270 nan 0.000 0.430 28 I N 0.475 121.014 120.570 -0.052 0.000 2.163 28 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 28 I C 2.442 178.524 176.117 -0.058 0.000 1.085 28 I CA 1.045 62.314 61.300 -0.051 0.000 1.347 28 I CB -0.469 37.509 38.000 -0.036 0.000 1.044 28 I HN 0.159 nan 8.210 nan 0.000 0.408 29 A N 0.905 123.694 122.820 -0.052 0.000 1.883 29 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 29 A C 2.287 179.830 177.584 -0.068 0.000 1.186 29 A CA 2.284 54.293 52.037 -0.047 0.000 0.624 29 A CB -0.525 18.453 19.000 -0.036 0.000 0.822 29 A HN 0.293 nan 8.150 nan 0.000 0.444 30 K N -0.118 120.221 120.400 -0.101 0.000 2.026 30 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 30 K C 1.691 178.183 176.600 -0.179 0.000 1.048 30 K CA 1.935 58.132 56.287 -0.150 0.000 0.929 30 K CB -0.837 31.528 32.500 -0.224 0.000 0.713 30 K HN 0.168 nan 8.250 nan 0.000 0.439 31 V N 0.576 120.372 119.914 -0.197 0.000 2.332 31 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 31 V C 2.309 178.369 176.094 -0.057 0.000 1.055 31 V CA 2.168 64.383 62.300 -0.141 0.000 1.038 31 V CB -1.179 30.589 31.823 -0.092 0.000 0.651 31 V HN 0.618 nan 8.190 nan 0.000 0.450 32 G N -0.509 108.266 108.800 -0.041 0.000 2.476 32 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 32 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 32 G C 1.533 176.429 174.900 -0.006 0.000 1.164 32 G CA 1.064 46.159 45.100 -0.008 0.000 0.768 32 G HN 0.601 nan 8.290 nan 0.000 0.560 33 E N 0.196 120.380 120.200 -0.028 0.000 2.085 33 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 33 E C 2.503 179.092 176.600 -0.018 0.000 0.994 33 E CA 0.798 57.182 56.400 -0.026 0.000 0.801 33 E CB -0.253 29.425 29.700 -0.037 0.000 0.743 33 E HN 0.484 nan 8.360 nan 0.000 0.453 34 L N 0.572 121.779 121.223 -0.026 0.000 2.093 34 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 34 L C 2.635 179.509 176.870 0.007 0.000 1.085 34 L CA 0.631 55.466 54.840 -0.008 0.000 0.755 34 L CB -0.294 41.760 42.059 -0.008 0.000 0.904 34 L HN 0.247 nan 8.230 nan 0.000 0.435 35 L N -1.228 120.001 121.223 0.011 0.000 2.093 35 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 35 L C 2.709 179.615 176.870 0.059 0.000 1.085 35 L CA 0.938 55.793 54.840 0.024 0.000 0.755 35 L CB -0.650 41.430 42.059 0.035 0.000 0.904 35 L HN 0.397 nan 8.230 nan 0.000 0.435 36 C N 0.019 119.359 119.300 0.068 0.000 2.429 36 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 36 C C 2.654 177.678 174.990 0.057 0.000 1.262 36 C CA 0.654 59.731 59.018 0.097 0.000 1.733 36 C CB -0.694 27.058 27.740 0.020 0.000 2.010 36 C HN 0.512 nan 8.230 nan 0.000 0.483 37 E N -0.464 119.747 120.200 0.019 0.000 2.077 37 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 37 E C 2.224 178.839 176.600 0.026 0.000 0.989 37 E CA 1.573 57.978 56.400 0.008 0.000 0.800 37 E CB -0.289 29.410 29.700 -0.000 0.000 0.746 37 E HN 0.772 nan 8.360 nan 0.000 0.452 38 C N 0.885 120.202 119.300 0.028 0.000 2.413 38 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 38 C C 2.508 177.521 174.990 0.040 0.000 1.228 38 C CA 0.795 59.826 59.018 0.021 0.000 1.731 38 C CB -1.039 26.704 27.740 0.005 0.000 2.042 38 C HN 0.361 nan 8.230 nan 0.000 0.468 39 L N 0.533 121.803 121.223 0.078 0.000 2.046 39 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 39 L C 2.850 179.819 176.870 0.166 0.000 1.077 39 L CA 1.893 56.805 54.840 0.121 0.000 0.747 39 L CB -0.713 41.465 42.059 0.198 0.000 0.896 39 L HN 0.362 nan 8.230 nan 0.000 0.432 40 K N 0.721 121.221 120.400 0.167 0.000 2.283 40 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 40 K C 1.618 178.254 176.600 0.059 0.000 1.048 40 K CA 1.092 57.445 56.287 0.110 0.000 0.948 40 K CB -0.003 32.498 32.500 0.001 0.000 0.742 40 K HN 0.401 nan 8.250 nan 0.000 0.458 41 K N -0.658 119.768 120.400 0.043 0.000 2.410 41 K HA 0.138 4.458 4.320 -0.000 0.000 0.200 41 K C 0.580 177.194 176.600 0.023 0.000 1.023 41 K CA 0.523 56.825 56.287 0.024 0.000 1.149 41 K CB 0.587 33.094 32.500 0.013 0.000 0.859 41 K HN 0.073 nan 8.250 nan 0.000 0.514 42 G N 0.343 109.162 108.800 0.033 0.000 2.132 42 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 42 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 42 G C 0.295 175.199 174.900 0.006 0.000 0.989 42 G CA -0.271 44.841 45.100 0.020 0.000 0.676 42 G HN 0.671 nan 8.290 nan 0.000 0.522 43 G N -0.375 108.429 108.800 0.007 0.000 2.502 43 G HA2 0.720 4.680 3.960 -0.000 0.000 0.305 43 G HA3 0.720 4.680 3.960 -0.000 0.000 0.305 43 G C 0.011 174.897 174.900 -0.023 0.000 1.190 43 G CA -0.087 45.008 45.100 -0.009 0.000 0.933 43 G HN 0.915 nan 8.290 nan 0.000 0.503 44 K N -0.869 119.507 120.400 -0.040 0.000 2.328 44 K HA 0.654 4.974 4.320 -0.000 0.000 0.246 44 K C -1.175 175.373 176.600 -0.087 0.000 0.955 44 K CA -0.946 55.302 56.287 -0.064 0.000 0.817 44 K CB 2.501 34.965 32.500 -0.061 0.000 1.208 44 K HN 0.303 nan 8.250 nan 0.000 0.432 45 I N 3.348 123.841 120.570 -0.129 0.000 2.312 45 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 45 I C -0.532 175.466 176.117 -0.199 0.000 1.008 45 I CA -0.901 60.291 61.300 -0.180 0.000 1.226 45 I CB 0.906 38.747 38.000 -0.266 0.000 1.371 45 I HN 0.352 nan 8.210 nan 0.000 0.468 46 L N 7.530 128.651 121.223 -0.170 0.000 2.307 46 L HA 0.623 4.963 4.340 -0.000 0.000 0.282 46 L C -0.397 176.347 176.870 -0.210 0.000 1.051 46 L CA -0.575 54.166 54.840 -0.165 0.000 0.804 46 L CB 1.316 43.304 42.059 -0.118 0.000 1.197 46 L HN 0.478 nan 8.230 nan 0.000 0.431 47 I N 2.546 122.978 120.570 -0.230 0.000 2.582 47 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 47 I C -0.423 175.505 176.117 -0.315 0.000 1.066 47 I CA -0.626 60.523 61.300 -0.251 0.000 1.053 47 I CB 2.134 39.986 38.000 -0.246 0.000 1.241 47 I HN 0.708 nan 8.210 nan 0.000 0.421 48 C N 2.518 121.573 119.300 -0.409 0.000 3.173 48 C HA 1.072 5.532 4.460 -0.000 0.000 0.310 48 C C -0.088 174.585 174.990 -0.530 0.000 1.306 48 C CA -0.435 58.121 59.018 -0.770 0.000 1.426 48 C CB 1.119 27.957 27.740 -1.503 0.000 1.800 48 C HN 1.206 nan 8.230 nan 0.000 0.470 49 G N 1.399 109.914 108.800 -0.474 0.000 2.328 49 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 49 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 49 G C -2.406 172.619 174.900 0.209 0.000 1.413 49 G CA -0.635 44.440 45.100 -0.042 0.000 0.817 49 G HN 0.945 nan 8.290 nan 0.000 0.546 50 N N -0.270 118.565 118.700 0.224 0.000 2.335 50 N HA 0.644 5.384 4.740 -0.000 0.000 0.304 50 N C 0.957 176.569 175.510 0.170 0.000 1.135 50 N CA 0.507 53.710 53.050 0.254 0.000 0.817 50 N CB 1.969 40.619 38.487 0.272 0.000 1.294 50 N HN 1.633 nan 8.380 nan 0.000 0.497 51 G N 1.415 110.308 108.800 0.154 0.000 2.629 51 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.313 51 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.313 51 G C 1.054 176.010 174.900 0.093 0.000 1.217 51 G CA 0.729 45.892 45.100 0.105 0.000 0.994 51 G HN 0.720 nan 8.290 nan 0.000 0.549 52 G N -0.644 108.201 108.800 0.075 0.000 2.448 52 G HA2 0.061 4.021 3.960 -0.000 0.000 0.219 52 G HA3 0.061 4.021 3.960 -0.000 0.000 0.219 52 G C 2.071 177.022 174.900 0.086 0.000 1.127 52 G CA 2.077 47.217 45.100 0.066 0.000 0.766 52 G HN 1.131 nan 8.290 nan 0.000 0.552 53 S N 0.782 116.545 115.700 0.104 0.000 2.428 53 S HA 0.133 4.603 4.470 -0.000 0.000 0.230 53 S C 2.672 177.324 174.600 0.087 0.000 1.014 53 S CA 0.830 59.095 58.200 0.108 0.000 0.957 53 S CB -0.095 63.173 63.200 0.113 0.000 0.784 53 S HN 0.571 nan 8.310 nan 0.000 0.499 54 A N 1.659 124.543 122.820 0.106 0.000 1.930 54 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 54 A C 2.334 179.975 177.584 0.096 0.000 1.175 54 A CA 1.439 53.542 52.037 0.109 0.000 0.627 54 A CB -0.950 18.143 19.000 0.155 0.000 0.815 54 A HN 0.493 nan 8.150 nan 0.000 0.443 55 A N 0.205 123.082 122.820 0.095 0.000 1.898 55 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 55 A C 1.753 179.414 177.584 0.128 0.000 1.181 55 A CA 1.770 53.863 52.037 0.093 0.000 0.620 55 A CB -0.554 18.484 19.000 0.064 0.000 0.819 55 A HN 0.448 nan 8.150 nan 0.000 0.442 56 D N 0.282 120.756 120.400 0.123 0.000 2.144 56 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 56 D C 2.227 178.634 176.300 0.180 0.000 0.984 56 D CA 1.460 55.556 54.000 0.160 0.000 0.834 56 D CB -0.450 40.421 40.800 0.118 0.000 0.955 56 D HN 0.429 nan 8.370 nan 0.000 0.465 57 A N 1.510 124.399 122.820 0.115 0.000 1.865 57 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 57 A C 2.206 179.844 177.584 0.090 0.000 1.191 57 A CA 2.340 54.419 52.037 0.070 0.000 0.623 57 A CB -0.880 18.104 19.000 -0.027 0.000 0.826 57 A HN 0.423 nan 8.150 nan 0.000 0.444 58 Q N -1.527 118.334 119.800 0.101 0.000 2.167 58 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 58 Q C 1.928 178.026 176.000 0.164 0.000 0.970 58 Q CA 1.801 57.666 55.803 0.103 0.000 0.855 58 Q CB -0.630 28.166 28.738 0.097 0.000 0.911 58 Q HN 0.786 nan 8.270 nan 0.000 0.438 59 H N 0.356 119.489 119.070 0.106 0.000 2.321 59 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 59 H C 1.539 176.987 175.328 0.199 0.000 1.087 59 H CA 1.749 57.874 56.048 0.127 0.000 1.319 59 H CB -0.426 29.395 29.762 0.099 0.000 1.379 59 H HN 0.334 nan 8.280 nan 0.000 0.501 60 F N 1.077 120.931 119.950 -0.160 0.000 2.102 60 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 60 F C 2.590 178.303 175.800 -0.145 0.000 1.105 60 F CA 1.434 59.302 58.000 -0.219 0.000 1.239 60 F CB -1.303 37.612 39.000 -0.141 0.000 0.991 60 F HN 0.302 nan 8.300 nan 0.000 0.474 61 A N 0.256 123.118 122.820 0.069 0.000 1.908 61 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 61 A C 2.488 180.076 177.584 0.007 0.000 1.181 61 A CA 2.164 54.174 52.037 -0.046 0.000 0.627 61 A CB -1.514 17.450 19.000 -0.060 0.000 0.818 61 A HN 0.444 nan 8.150 nan 0.000 0.445 62 A N -0.387 122.463 122.820 0.051 0.000 1.908 62 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 62 A C 1.888 179.510 177.584 0.064 0.000 1.181 62 A CA 1.743 53.817 52.037 0.062 0.000 0.627 62 A CB -0.472 18.593 19.000 0.107 0.000 0.818 62 A HN 0.468 nan 8.150 nan 0.000 0.445 63 E N -0.035 120.207 120.200 0.071 0.000 2.160 63 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 63 E C 1.980 178.630 176.600 0.083 0.000 0.991 63 E CA 0.976 57.437 56.400 0.102 0.000 0.810 63 E CB -0.347 29.404 29.700 0.084 0.000 0.742 63 E HN 0.715 nan 8.360 nan 0.000 0.466 64 L N 0.658 121.910 121.223 0.047 0.000 2.102 64 L HA -0.091 4.249 4.340 -0.000 0.000 0.202 64 L C 2.636 179.477 176.870 -0.049 0.000 1.076 64 L CA 1.198 56.027 54.840 -0.018 0.000 0.761 64 L CB -0.506 41.511 42.059 -0.071 0.000 0.921 64 L HN 0.097 nan 8.230 nan 0.000 0.444 65 S N -0.208 115.470 115.700 -0.037 0.000 2.383 65 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 65 S C 1.493 176.079 174.600 -0.023 0.000 1.026 65 S CA 0.772 58.949 58.200 -0.039 0.000 0.981 65 S CB -0.824 62.360 63.200 -0.026 0.000 0.818 65 S HN 0.387 nan 8.310 nan 0.000 0.472 66 G N 1.548 110.350 108.800 0.002 0.000 3.372 66 G HA2 0.510 4.470 3.960 -0.000 0.000 0.178 66 G HA3 0.510 4.470 3.960 -0.000 0.000 0.178 66 G C -0.231 174.680 174.900 0.018 0.000 1.817 66 G CA -0.645 44.462 45.100 0.013 0.000 0.996 66 G HN 0.458 nan 8.290 nan 0.000 0.559 67 R N -1.187 119.338 120.500 0.041 0.000 2.673 67 R HA 0.333 4.673 4.340 -0.000 0.000 0.281 67 R C -0.367 175.993 176.300 0.101 0.000 0.991 67 R CA -0.684 55.449 56.100 0.054 0.000 0.896 67 R CB 1.811 32.125 30.300 0.024 0.000 1.201 67 R HN 0.508 nan 8.270 nan 0.000 0.457 68 Y N 3.989 124.283 120.300 -0.010 0.000 2.222 68 Y HA 0.238 4.788 4.550 0.000 0.000 0.290 68 Y C 0.767 176.652 175.900 -0.025 0.000 1.123 68 Y CA 1.699 59.789 58.100 -0.017 0.000 1.120 68 Y CB 0.471 38.922 38.460 -0.016 0.000 1.060 68 Y HN 0.662 nan 8.280 nan 0.000 0.508 69 K N -0.788 119.517 120.400 -0.159 0.000 2.988 69 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 69 K C -0.082 176.483 176.600 -0.058 0.000 1.634 69 K CA -0.319 55.831 56.287 -0.229 0.000 1.307 69 K CB 0.577 32.872 32.500 -0.342 0.000 1.949 69 K HN -0.139 nan 8.250 nan 0.000 0.596 70 K N 2.336 122.751 120.400 0.025 0.000 2.295 70 K HA 0.021 4.341 4.320 -0.000 0.000 0.270 70 K C -0.540 176.080 176.600 0.035 0.000 1.011 70 K CA 0.154 56.465 56.287 0.040 0.000 0.953 70 K CB 0.939 33.486 32.500 0.079 0.000 0.956 70 K HN -0.173 nan 8.250 nan 0.000 0.477 71 E N 3.651 123.866 120.200 0.026 0.000 1.932 71 E HA 0.063 4.413 4.350 -0.000 0.000 0.275 71 E C -0.883 175.735 176.600 0.030 0.000 1.159 71 E CA -0.028 56.384 56.400 0.020 0.000 0.905 71 E CB 0.211 29.919 29.700 0.014 0.000 1.059 71 E HN 0.555 nan 8.360 nan 0.000 0.400 72 R N 2.043 122.558 120.500 0.025 0.000 2.987 72 R HA 0.510 4.850 4.340 -0.000 0.000 0.248 72 R C -0.401 175.891 176.300 -0.013 0.000 1.264 72 R CA -1.234 54.880 56.100 0.023 0.000 1.026 72 R CB 0.529 30.852 30.300 0.037 0.000 1.286 72 R HN 0.192 nan 8.270 nan 0.000 0.483 73 K N 0.450 120.831 120.400 -0.032 0.000 2.230 73 K HA 0.407 4.727 4.320 -0.000 0.000 0.253 73 K C -0.321 176.214 176.600 -0.108 0.000 1.008 73 K CA -0.291 55.962 56.287 -0.057 0.000 0.910 73 K CB 0.534 33.005 32.500 -0.048 0.000 0.994 73 K HN 0.578 nan 8.250 nan 0.000 0.495 74 A N 2.856 125.625 122.820 -0.085 0.000 2.450 74 A HA 0.316 4.636 4.320 -0.000 0.000 0.255 74 A C -0.138 177.361 177.584 -0.142 0.000 1.096 74 A CA -0.656 51.326 52.037 -0.091 0.000 0.778 74 A CB -0.118 18.849 19.000 -0.056 0.000 1.031 74 A HN 0.624 nan 8.150 nan 0.000 0.494 75 L N 1.786 122.909 121.223 -0.167 0.000 2.331 75 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 75 L C 0.879 177.668 176.870 -0.135 0.000 1.022 75 L CA -0.787 53.929 54.840 -0.208 0.000 0.812 75 L CB 1.856 43.743 42.059 -0.288 0.000 1.257 75 L HN 0.764 nan 8.230 nan 0.000 0.435 76 A N 2.071 124.819 122.820 -0.120 0.000 3.026 76 A HA 0.472 4.792 4.320 -0.000 0.000 0.272 76 A C 0.495 178.011 177.584 -0.114 0.000 1.782 76 A CA -0.018 51.962 52.037 -0.094 0.000 1.451 76 A CB -1.163 17.795 19.000 -0.070 0.000 1.081 76 A HN 0.769 nan 8.150 nan 0.000 0.611 77 G N 0.649 109.376 108.800 -0.122 0.000 2.415 77 G HA2 0.612 4.572 3.960 -0.000 0.000 0.327 77 G HA3 0.612 4.572 3.960 -0.000 0.000 0.327 77 G C -0.725 174.099 174.900 -0.125 0.000 1.182 77 G CA -0.524 44.479 45.100 -0.162 0.000 0.924 77 G HN 0.487 nan 8.290 nan 0.000 0.470 78 I N 1.299 121.786 120.570 -0.139 0.000 2.571 78 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 78 I C 0.173 176.225 176.117 -0.108 0.000 1.115 78 I CA -0.984 60.258 61.300 -0.097 0.000 1.045 78 I CB 2.319 40.275 38.000 -0.073 0.000 1.238 78 I HN 0.582 nan 8.210 nan 0.000 0.424 79 A N 6.741 129.517 122.820 -0.073 0.000 2.320 79 A HA 0.611 4.931 4.320 -0.000 0.000 0.287 79 A C 0.477 178.033 177.584 -0.046 0.000 1.181 79 A CA -0.365 51.629 52.037 -0.072 0.000 0.831 79 A CB 0.341 19.326 19.000 -0.024 0.000 1.102 79 A HN 0.861 nan 8.150 nan 0.000 0.513 80 L N 2.472 123.643 121.223 -0.086 0.000 2.645 80 L HA 0.074 4.414 4.340 -0.000 0.000 0.234 80 L C 1.510 178.473 176.870 0.156 0.000 1.165 80 L CA 0.809 55.652 54.840 0.006 0.000 0.944 80 L CB -0.454 41.584 42.059 -0.034 0.000 1.149 80 L HN 0.905 nan 8.230 nan 0.000 0.446 81 T N -6.156 108.463 114.554 0.108 0.000 3.129 81 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 81 T C 1.447 176.242 174.700 0.160 0.000 1.018 81 T CA 0.426 62.665 62.100 0.232 0.000 0.903 81 T CB 0.060 69.025 68.868 0.162 0.000 1.067 81 T HN 0.298 nan 8.240 nan 0.000 0.549 82 T N -2.081 112.540 114.554 0.111 0.000 3.042 82 T HA 0.118 4.468 4.350 -0.000 0.000 0.245 82 T C 0.705 175.453 174.700 0.080 0.000 1.029 82 T CA 0.098 62.250 62.100 0.086 0.000 1.120 82 T CB -0.302 68.602 68.868 0.061 0.000 0.917 82 T HN 0.228 nan 8.240 nan 0.000 0.467 83 D N 3.268 123.716 120.400 0.079 0.000 2.348 83 D HA 0.097 4.737 4.640 -0.000 0.000 0.259 83 D C 1.518 177.863 176.300 0.074 0.000 1.296 83 D CA 0.325 54.365 54.000 0.066 0.000 0.931 83 D CB 1.298 42.133 40.800 0.058 0.000 1.067 83 D HN 0.485 nan 8.370 nan 0.000 0.503 84 T N 0.073 114.668 114.554 0.068 0.000 2.915 84 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 84 T C 1.859 176.596 174.700 0.062 0.000 1.071 84 T CA 0.779 62.920 62.100 0.069 0.000 1.132 84 T CB 0.072 68.975 68.868 0.060 0.000 0.878 84 T HN 0.145 nan 8.240 nan 0.000 0.479 85 S N 1.606 117.338 115.700 0.053 0.000 2.355 85 S HA 0.177 4.647 4.470 -0.000 0.000 0.222 85 S C 2.625 177.258 174.600 0.055 0.000 1.031 85 S CA 0.902 59.131 58.200 0.049 0.000 0.993 85 S CB -0.769 62.455 63.200 0.040 0.000 0.859 85 S HN 0.766 nan 8.310 nan 0.000 0.453 86 A N 1.528 124.381 122.820 0.055 0.000 1.877 86 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 86 A C 2.107 179.727 177.584 0.060 0.000 1.186 86 A CA 1.147 53.217 52.037 0.054 0.000 0.620 86 A CB -0.771 18.260 19.000 0.051 0.000 0.822 86 A HN 0.447 nan 8.150 nan 0.000 0.443 87 L N 0.396 121.659 121.223 0.068 0.000 2.017 87 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 87 L C 3.051 179.985 176.870 0.106 0.000 1.073 87 L CA 1.743 56.624 54.840 0.068 0.000 0.745 87 L CB -0.618 41.501 42.059 0.099 0.000 0.894 87 L HN 0.614 nan 8.230 nan 0.000 0.432 88 S N -0.028 115.731 115.700 0.097 0.000 2.371 88 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 88 S C 2.199 176.855 174.600 0.093 0.000 1.029 88 S CA 0.623 58.878 58.200 0.092 0.000 0.978 88 S CB -0.411 62.827 63.200 0.063 0.000 0.833 88 S HN 0.321 nan 8.310 nan 0.000 0.466 89 A N 2.325 125.198 122.820 0.088 0.000 1.865 89 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 89 A C 2.279 179.955 177.584 0.153 0.000 1.191 89 A CA 1.656 53.753 52.037 0.100 0.000 0.623 89 A CB -0.934 18.121 19.000 0.090 0.000 0.826 89 A HN 0.572 nan 8.150 nan 0.000 0.444 90 I N -0.553 120.114 120.570 0.162 0.000 2.286 90 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 90 I C 2.696 178.964 176.117 0.251 0.000 1.104 90 I CA 0.970 62.412 61.300 0.236 0.000 1.397 90 I CB -0.670 37.404 38.000 0.122 0.000 1.072 90 I HN 0.417 nan 8.210 nan 0.000 0.417 91 G N 0.955 109.874 108.800 0.198 0.000 2.418 91 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 91 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 91 G C 1.477 176.487 174.900 0.184 0.000 1.158 91 G CA 0.916 46.167 45.100 0.252 0.000 0.771 91 G HN 0.393 nan 8.290 nan 0.000 0.545 92 N N 0.490 119.266 118.700 0.127 0.000 2.250 92 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 92 N C 1.295 176.825 175.510 0.033 0.000 1.017 92 N CA 1.289 54.379 53.050 0.067 0.000 0.866 92 N CB -0.009 38.503 38.487 0.042 0.000 0.985 92 N HN 0.099 nan 8.380 nan 0.000 0.429 93 D N -0.887 119.537 120.400 0.041 0.000 2.183 93 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 93 D C 0.783 176.872 176.300 -0.351 0.000 0.962 93 D CA 1.109 55.017 54.000 -0.152 0.000 0.849 93 D CB -0.024 40.684 40.800 -0.153 0.000 0.978 93 D HN 0.405 nan 8.370 nan 0.000 0.488 94 Y N -0.708 119.636 120.300 0.073 0.000 2.512 94 Y HA 0.469 5.019 4.550 -0.000 0.000 0.268 94 Y C 1.037 177.084 175.900 0.245 0.000 1.102 94 Y CA 0.168 58.324 58.100 0.093 0.000 1.261 94 Y CB 1.397 39.852 38.460 -0.008 0.000 1.250 94 Y HN -0.073 nan 8.280 nan 0.000 0.506 95 G N -0.619 108.417 108.800 0.394 0.000 2.351 95 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.472 95 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.472 95 G C -0.526 174.532 174.900 0.262 0.000 1.570 95 G CA -0.775 44.516 45.100 0.319 0.000 0.921 95 G HN -0.034 nan 8.290 nan 0.000 0.674 96 F N 1.431 121.380 119.950 -0.002 0.000 2.250 96 F HA -0.059 4.468 4.527 -0.000 0.000 0.301 96 F C 2.681 178.365 175.800 -0.193 0.000 1.077 96 F CA 2.229 60.177 58.000 -0.086 0.000 1.348 96 F CB 0.318 39.262 39.000 -0.093 0.000 1.040 96 F HN 0.662 nan 8.300 nan 0.000 0.509 97 E N -0.704 119.325 120.200 -0.286 0.000 2.409 97 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 97 E C 1.230 177.407 176.600 -0.705 0.000 1.024 97 E CA 1.185 57.249 56.400 -0.559 0.000 0.861 97 E CB -1.115 28.207 29.700 -0.630 0.000 0.788 97 E HN 0.510 nan 8.360 nan 0.000 0.521 98 F N 0.858 120.703 119.950 -0.175 0.000 2.678 98 F HA 0.082 4.609 4.527 -0.000 0.000 0.305 98 F C 2.150 177.818 175.800 -0.220 0.000 1.090 98 F CA -0.024 57.885 58.000 -0.151 0.000 1.272 98 F CB 0.378 39.329 39.000 -0.081 0.000 1.060 98 F HN -0.108 nan 8.300 nan 0.000 0.576 99 V N -2.104 117.633 119.914 -0.295 0.000 2.453 99 V HA -0.291 3.829 4.120 -0.000 0.000 0.252 99 V C 1.771 177.707 176.094 -0.263 0.000 1.068 99 V CA 1.850 63.926 62.300 -0.373 0.000 1.070 99 V CB -1.015 30.383 31.823 -0.708 0.000 0.664 99 V HN 0.352 nan 8.190 nan 0.000 0.461 100 F N 1.649 121.528 119.950 -0.119 0.000 2.317 100 F HA 0.030 4.557 4.527 0.000 0.000 0.290 100 F C 2.905 178.680 175.800 -0.042 0.000 1.075 100 F CA 0.730 58.680 58.000 -0.083 0.000 1.380 100 F CB -0.374 38.563 39.000 -0.106 0.000 1.093 100 F HN 0.245 nan 8.300 nan 0.000 0.524 101 S N 0.744 116.537 115.700 0.155 0.000 2.383 101 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 101 S C 1.884 176.528 174.600 0.073 0.000 1.030 101 S CA 1.283 59.553 58.200 0.116 0.000 1.002 101 S CB -0.595 62.699 63.200 0.155 0.000 0.829 101 S HN 0.211 nan 8.310 nan 0.000 0.467 102 R N 1.604 122.137 120.500 0.055 0.000 2.096 102 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 102 R C 2.390 178.689 176.300 -0.002 0.000 1.127 102 R CA 1.707 57.799 56.100 -0.014 0.000 0.968 102 R CB -0.735 29.529 30.300 -0.060 0.000 0.861 102 R HN 0.649 nan 8.270 nan 0.000 0.440 103 Q N -0.835 118.986 119.800 0.036 0.000 2.172 103 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 103 Q C 1.980 177.991 176.000 0.018 0.000 0.964 103 Q CA 1.366 57.189 55.803 0.034 0.000 0.855 103 Q CB 0.170 28.951 28.738 0.070 0.000 0.918 103 Q HN 0.170 nan 8.270 nan 0.000 0.444 104 V N 1.321 121.251 119.914 0.026 0.000 2.343 104 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 104 V C 1.832 177.923 176.094 -0.004 0.000 1.051 104 V CA 1.910 64.214 62.300 0.007 0.000 1.036 104 V CB -0.427 31.404 31.823 0.014 0.000 0.654 104 V HN 0.353 nan 8.190 nan 0.000 0.451 105 E N 0.219 120.416 120.200 -0.005 0.000 2.110 105 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 105 E C 2.269 178.856 176.600 -0.022 0.000 0.988 105 E CA 1.304 57.693 56.400 -0.018 0.000 0.804 105 E CB -0.297 29.383 29.700 -0.033 0.000 0.745 105 E HN 0.620 nan 8.360 nan 0.000 0.458 106 A N 0.432 123.240 122.820 -0.019 0.000 1.929 106 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 106 A C 1.982 179.557 177.584 -0.016 0.000 1.176 106 A CA 0.945 52.971 52.037 -0.019 0.000 0.628 106 A CB -0.083 18.908 19.000 -0.015 0.000 0.816 106 A HN 0.140 nan 8.150 nan 0.000 0.444 107 L N -1.637 119.578 121.223 -0.015 0.000 2.642 107 L HA 0.271 4.611 4.340 -0.000 0.000 0.233 107 L C 1.461 178.319 176.870 -0.021 0.000 1.077 107 L CA 0.048 54.877 54.840 -0.018 0.000 0.879 107 L CB -0.289 41.758 42.059 -0.019 0.000 1.151 107 L HN 0.328 nan 8.230 nan 0.000 0.495 108 G N 1.702 110.489 108.800 -0.021 0.000 2.483 108 G HA2 0.315 4.275 3.960 -0.000 0.000 0.248 108 G HA3 0.315 4.275 3.960 -0.000 0.000 0.248 108 G C -0.553 174.336 174.900 -0.019 0.000 1.248 108 G CA -0.236 44.850 45.100 -0.023 0.000 0.838 108 G HN 0.360 nan 8.290 nan 0.000 0.566 109 N N -0.181 118.508 118.700 -0.020 0.000 2.525 109 N HA 0.109 4.849 4.740 -0.000 0.000 0.270 109 N C 0.822 176.322 175.510 -0.016 0.000 1.321 109 N CA -0.409 52.631 53.050 -0.016 0.000 0.797 109 N CB 1.557 40.036 38.487 -0.015 0.000 1.529 109 N HN 0.612 nan 8.380 nan 0.000 0.491 110 E N 0.713 120.905 120.200 -0.013 0.000 2.233 110 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 110 E C 0.659 177.253 176.600 -0.011 0.000 1.004 110 E CA 1.390 57.783 56.400 -0.011 0.000 0.819 110 E CB -0.265 29.429 29.700 -0.009 0.000 0.738 110 E HN 0.563 nan 8.360 nan 0.000 0.478 111 K N 0.710 121.103 120.400 -0.011 0.000 2.459 111 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 111 K C -0.124 176.468 176.600 -0.014 0.000 1.030 111 K CA 0.334 56.616 56.287 -0.009 0.000 1.026 111 K CB 0.176 32.672 32.500 -0.007 0.000 0.809 111 K HN 0.210 nan 8.250 nan 0.000 0.504 112 D N 0.525 120.913 120.400 -0.020 0.000 2.387 112 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 112 D C -0.159 176.120 176.300 -0.034 0.000 1.141 112 D CA -0.360 53.622 54.000 -0.031 0.000 0.987 112 D CB 1.477 42.254 40.800 -0.037 0.000 1.116 112 D HN -0.309 nan 8.370 nan 0.000 0.491 113 V N 0.784 120.667 119.914 -0.051 0.000 2.769 113 V HA 0.411 4.531 4.120 -0.000 0.000 0.312 113 V C -0.705 175.343 176.094 -0.077 0.000 1.061 113 V CA -0.907 61.361 62.300 -0.054 0.000 0.931 113 V CB 2.151 33.940 31.823 -0.057 0.000 1.010 113 V HN 0.303 nan 8.190 nan 0.000 0.433 114 L N 4.938 126.120 121.223 -0.069 0.000 2.356 114 L HA 0.678 5.018 4.340 -0.000 0.000 0.277 114 L C -0.886 175.927 176.870 -0.094 0.000 0.996 114 L CA 0.082 54.868 54.840 -0.089 0.000 0.822 114 L CB 1.408 43.426 42.059 -0.069 0.000 1.256 114 L HN 0.557 nan 8.230 nan 0.000 0.413 115 I N 4.937 125.428 120.570 -0.132 0.000 2.355 115 I HA 0.485 4.655 4.170 -0.000 0.000 0.288 115 I C 0.515 176.552 176.117 -0.132 0.000 0.999 115 I CA -0.494 60.736 61.300 -0.116 0.000 1.163 115 I CB 1.629 39.550 38.000 -0.131 0.000 1.316 115 I HN 0.791 nan 8.210 nan 0.000 0.454 116 G N 7.457 116.195 108.800 -0.103 0.000 2.332 116 G HA2 0.709 4.669 3.960 -0.000 0.000 0.310 116 G HA3 0.709 4.669 3.960 -0.000 0.000 0.310 116 G C -0.609 174.231 174.900 -0.099 0.000 1.123 116 G CA -0.397 44.638 45.100 -0.109 0.000 0.873 116 G HN 0.515 nan 8.290 nan 0.000 0.460 117 I N 1.681 122.190 120.570 -0.101 0.000 2.382 117 I HA 0.470 4.640 4.170 -0.000 0.000 0.286 117 I C -0.138 175.983 176.117 0.006 0.000 1.002 117 I CA -0.553 60.692 61.300 -0.090 0.000 1.135 117 I CB 2.074 40.026 38.000 -0.080 0.000 1.288 117 I HN 0.457 nan 8.210 nan 0.000 0.448 118 S N 2.995 118.729 115.700 0.057 0.000 2.652 118 S HA 0.174 4.644 4.470 -0.000 0.000 0.273 118 S C 0.755 175.453 174.600 0.163 0.000 1.172 118 S CA -0.288 57.977 58.200 0.108 0.000 1.009 118 S CB 1.229 64.472 63.200 0.072 0.000 1.094 118 S HN 0.817 nan 8.310 nan 0.000 0.471 119 T N 1.487 116.137 114.554 0.160 0.000 2.897 119 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 119 T C 1.707 176.448 174.700 0.067 0.000 1.084 119 T CA 1.813 63.977 62.100 0.107 0.000 1.123 119 T CB -0.449 68.439 68.868 0.033 0.000 0.865 119 T HN 0.816 nan 8.240 nan 0.000 0.496 120 S N 0.106 115.845 115.700 0.064 0.000 2.497 120 S HA 0.455 4.924 4.470 -0.000 0.000 0.218 120 S C 1.980 176.606 174.600 0.044 0.000 1.023 120 S CA 0.518 58.745 58.200 0.045 0.000 0.913 120 S CB -0.432 62.791 63.200 0.039 0.000 0.800 120 S HN 1.264 nan 8.310 nan 0.000 0.505 121 G N 1.648 110.480 108.800 0.053 0.000 2.153 121 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 121 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 121 G C 0.499 175.417 174.900 0.030 0.000 0.994 121 G CA 0.645 45.769 45.100 0.041 0.000 0.698 121 G HN 0.578 nan 8.290 nan 0.000 0.521 122 K N -0.266 120.154 120.400 0.034 0.000 2.477 122 K HA 0.209 4.529 4.320 -0.000 0.000 0.208 122 K C 0.716 177.334 176.600 0.030 0.000 1.117 122 K CA 0.125 56.428 56.287 0.026 0.000 1.039 122 K CB 0.839 33.352 32.500 0.023 0.000 0.937 122 K HN 0.229 nan 8.250 nan 0.000 0.570 123 S N 3.641 119.369 115.700 0.047 0.000 2.670 123 S HA 0.009 4.479 4.470 -0.000 0.000 0.308 123 S C -1.861 172.758 174.600 0.031 0.000 1.232 123 S CA -0.702 57.534 58.200 0.060 0.000 1.126 123 S CB 0.464 63.722 63.200 0.097 0.000 0.897 123 S HN 0.054 nan 8.310 nan 0.000 0.508 124 P HA -0.211 nan 4.420 nan 0.000 0.215 124 P C 1.356 178.593 177.300 -0.105 0.000 1.163 124 P CA 1.348 64.416 63.100 -0.054 0.000 0.894 124 P CB -0.024 31.640 31.700 -0.061 0.000 0.791 125 N N -0.815 117.796 118.700 -0.147 0.000 2.223 125 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 125 N C 1.388 176.945 175.510 0.079 0.000 1.016 125 N CA 1.373 54.293 53.050 -0.217 0.000 0.863 125 N CB -1.660 36.436 38.487 -0.652 0.000 0.983 125 N HN 0.059 nan 8.380 nan 0.000 0.429 126 V N 1.079 121.078 119.914 0.143 0.000 2.379 126 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 126 V C 2.473 178.596 176.094 0.047 0.000 1.044 126 V CA 1.040 63.418 62.300 0.131 0.000 1.036 126 V CB -0.647 31.222 31.823 0.077 0.000 0.664 126 V HN 0.253 nan 8.190 nan 0.000 0.453 127 L N -0.451 120.783 121.223 0.018 0.000 2.046 127 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 127 L C 2.766 179.634 176.870 -0.003 0.000 1.077 127 L CA 1.401 56.241 54.840 0.000 0.000 0.747 127 L CB -0.715 41.338 42.059 -0.010 0.000 0.896 127 L HN 0.312 nan 8.230 nan 0.000 0.432 128 E N 0.408 120.594 120.200 -0.022 0.000 2.077 128 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 128 E C 2.311 178.933 176.600 0.036 0.000 0.989 128 E CA 1.413 57.807 56.400 -0.010 0.000 0.800 128 E CB -0.196 29.454 29.700 -0.084 0.000 0.746 128 E HN 0.454 nan 8.360 nan 0.000 0.452 129 A N 1.043 123.896 122.820 0.054 0.000 1.902 129 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 129 A C 2.397 179.995 177.584 0.022 0.000 1.181 129 A CA 1.078 53.153 52.037 0.062 0.000 0.623 129 A CB -0.676 18.378 19.000 0.091 0.000 0.818 129 A HN 0.186 nan 8.150 nan 0.000 0.443 130 L N -0.660 120.569 121.223 0.010 0.000 2.056 130 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 130 L C 2.632 179.503 176.870 0.001 0.000 1.078 130 L CA 1.897 56.734 54.840 -0.004 0.000 0.749 130 L CB -0.383 41.671 42.059 -0.008 0.000 0.901 130 L HN 0.498 nan 8.230 nan 0.000 0.433 131 K N 0.596 121.001 120.400 0.009 0.000 2.026 131 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 131 K C 2.261 178.870 176.600 0.015 0.000 1.048 131 K CA 1.621 57.915 56.287 0.012 0.000 0.929 131 K CB 0.052 32.565 32.500 0.021 0.000 0.713 131 K HN -0.081 nan 8.250 nan 0.000 0.439 132 K N 0.788 121.202 120.400 0.024 0.000 2.057 132 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 132 K C 1.782 178.385 176.600 0.006 0.000 1.050 132 K CA 1.541 57.841 56.287 0.021 0.000 0.935 132 K CB -0.537 31.983 32.500 0.034 0.000 0.715 132 K HN 0.270 nan 8.250 nan 0.000 0.439 133 A N 0.891 123.712 122.820 0.002 0.000 1.883 133 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 133 A C 2.115 179.693 177.584 -0.010 0.000 1.186 133 A CA 2.285 54.316 52.037 -0.009 0.000 0.624 133 A CB -0.701 18.289 19.000 -0.017 0.000 0.822 133 A HN 0.351 nan 8.150 nan 0.000 0.444 134 K N 0.304 120.699 120.400 -0.009 0.000 2.063 134 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 134 K C 1.783 178.379 176.600 -0.008 0.000 1.048 134 K CA 2.091 58.371 56.287 -0.011 0.000 0.928 134 K CB -0.409 32.084 32.500 -0.011 0.000 0.713 134 K HN 0.641 nan 8.250 nan 0.000 0.442 135 E N -0.271 119.926 120.200 -0.004 0.000 2.160 135 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 135 E C 1.255 177.852 176.600 -0.006 0.000 0.991 135 E CA 1.114 57.512 56.400 -0.004 0.000 0.810 135 E CB -0.070 29.630 29.700 0.000 0.000 0.742 135 E HN 0.312 nan 8.360 nan 0.000 0.466 136 L N 0.926 122.144 121.223 -0.008 0.000 2.629 136 L HA 0.078 4.418 4.340 -0.000 0.000 0.230 136 L C -0.035 176.829 176.870 -0.011 0.000 1.151 136 L CA -0.379 54.455 54.840 -0.010 0.000 0.924 136 L CB -0.553 41.499 42.059 -0.011 0.000 1.137 136 L HN 0.099 nan 8.230 nan 0.000 0.457 140 C N 5.610 124.906 119.300 -0.007 0.000 2.264 140 C HA 0.764 5.224 4.460 -0.000 0.000 0.324 140 C C -0.045 174.949 174.990 0.006 0.000 1.267 140 C CA -0.756 58.254 59.018 -0.012 0.000 1.618 140 C CB 0.003 27.731 27.740 -0.021 0.000 2.278 140 C HN 0.651 nan 8.230 nan 0.000 0.499 141 L N 3.002 124.227 121.223 0.004 0.000 2.342 141 L HA 0.881 5.221 4.340 -0.000 0.000 0.271 141 L C 0.509 177.375 176.870 -0.006 0.000 1.008 141 L CA -0.131 54.724 54.840 0.025 0.000 0.818 141 L CB 1.790 43.862 42.059 0.023 0.000 1.296 141 L HN 0.804 nan 8.230 nan 0.000 0.427 142 G N 1.770 110.572 108.800 0.003 0.000 2.612 142 G HA2 0.712 4.672 3.960 -0.000 0.000 0.298 142 G HA3 0.712 4.672 3.960 -0.000 0.000 0.298 142 G C -1.872 172.996 174.900 -0.054 0.000 1.336 142 G CA -0.392 44.692 45.100 -0.027 0.000 0.953 142 G HN 0.233 nan 8.290 nan 0.000 0.482 143 L N 1.919 123.065 121.223 -0.130 0.000 2.406 143 L HA 0.663 5.003 4.340 -0.000 0.000 0.270 143 L C 0.443 177.195 176.870 -0.197 0.000 0.982 143 L CA -0.354 54.315 54.840 -0.284 0.000 0.843 143 L CB 1.395 43.091 42.059 -0.605 0.000 1.225 143 L HN 0.861 nan 8.230 nan 0.000 0.412 144 S N 1.076 116.828 115.700 0.087 0.000 3.144 144 S HA 1.046 5.516 4.470 -0.000 0.000 0.325 144 S C -0.260 174.483 174.600 0.239 0.000 1.161 144 S CA -0.181 58.142 58.200 0.205 0.000 0.920 144 S CB 1.867 65.120 63.200 0.087 0.000 1.340 144 S HN 0.761 nan 8.310 nan 0.000 0.681 145 G N -0.828 108.040 108.800 0.113 0.000 2.561 145 G HA2 0.537 4.497 3.960 -0.000 0.000 0.310 145 G HA3 0.537 4.497 3.960 -0.000 0.000 0.310 145 G C -1.576 173.341 174.900 0.029 0.000 1.292 145 G CA -0.637 44.493 45.100 0.049 0.000 0.811 145 G HN 0.874 nan 8.290 nan 0.000 0.482 146 K N -0.572 119.833 120.400 0.009 0.000 3.156 146 K HA -0.200 4.120 4.320 -0.000 0.000 0.266 146 K C 1.291 177.898 176.600 0.012 0.000 0.966 146 K CA 1.261 57.553 56.287 0.007 0.000 0.719 146 K CB -1.486 31.019 32.500 0.009 0.000 1.333 146 K HN 2.351 nan 8.250 nan 0.000 0.468 147 G N -1.703 107.105 108.800 0.012 0.000 2.299 147 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 147 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 147 G C 0.882 175.793 174.900 0.017 0.000 1.027 147 G CA 0.814 45.921 45.100 0.012 0.000 0.619 147 G HN 1.476 nan 8.290 nan 0.000 0.513 148 G N -0.830 107.985 108.800 0.024 0.000 2.238 148 G HA2 0.416 4.376 3.960 -0.000 0.000 0.217 148 G HA3 0.416 4.376 3.960 -0.000 0.000 0.217 148 G C 1.749 176.662 174.900 0.023 0.000 0.996 148 G CA 0.766 45.882 45.100 0.027 0.000 0.632 148 G HN 2.755 nan 8.290 nan 0.000 0.503 153 K N 1.670 122.063 120.400 -0.011 0.000 2.098 153 K HA 0.233 4.553 4.320 -0.000 0.000 0.203 153 K C 1.702 178.290 176.600 -0.021 0.000 1.051 153 K CA 0.549 56.826 56.287 -0.016 0.000 0.957 153 K CB 0.178 32.672 32.500 -0.011 0.000 0.738 153 K HN 0.017 nan 8.250 nan 0.000 0.447 154 L N 1.034 122.247 121.223 -0.015 0.000 2.201 154 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 154 L C 0.910 177.766 176.870 -0.024 0.000 1.105 154 L CA 0.011 54.841 54.840 -0.016 0.000 0.775 154 L CB -0.148 41.905 42.059 -0.009 0.000 0.913 154 L HN 0.204 nan 8.230 nan 0.000 0.440 155 C N 0.123 119.407 119.300 -0.026 0.000 2.370 155 C HA 0.137 4.597 4.460 -0.000 0.000 0.354 155 C C 1.624 176.571 174.990 -0.071 0.000 1.218 155 C CA -1.028 57.972 59.018 -0.031 0.000 2.154 155 C CB 1.306 29.040 27.740 -0.009 0.000 2.391 155 C HN 0.368 nan 8.230 nan 0.000 0.540 156 D N -0.212 120.128 120.400 -0.100 0.000 2.224 156 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 156 D C 0.292 176.301 176.300 -0.485 0.000 0.965 156 D CA 1.460 55.311 54.000 -0.249 0.000 0.852 156 D CB 0.148 40.824 40.800 -0.206 0.000 0.947 156 D HN 0.620 nan 8.370 nan 0.000 0.494 157 H N -0.157 118.906 119.070 -0.012 0.000 2.966 157 H HA 0.280 4.836 4.556 0.000 0.000 0.347 157 H C -1.060 174.260 175.328 -0.013 0.000 1.048 157 H CA -0.619 55.422 56.048 -0.010 0.000 1.295 157 H CB 1.480 31.236 29.762 -0.010 0.000 1.744 157 H HN -0.116 nan 8.280 nan 0.000 0.513 158 N N 3.647 122.405 118.700 0.097 0.000 2.491 158 N HA 0.205 4.945 4.740 -0.000 0.000 0.274 158 N C -1.056 174.484 175.510 0.050 0.000 1.023 158 N CA -0.505 52.576 53.050 0.051 0.000 0.902 158 N CB 0.914 39.417 38.487 0.027 0.000 1.267 158 N HN 0.491 nan 8.380 nan 0.000 0.503 159 L N 3.369 124.613 121.223 0.035 0.000 2.385 159 L HA 0.292 4.632 4.340 -0.000 0.000 0.285 159 L C -0.281 176.621 176.870 0.053 0.000 1.125 159 L CA -0.590 54.270 54.840 0.032 0.000 0.890 159 L CB 0.426 42.490 42.059 0.009 0.000 1.251 159 L HN 0.242 nan 8.230 nan 0.000 0.445 160 V N 4.644 124.589 119.914 0.051 0.000 2.353 160 V HA 0.115 4.235 4.120 -0.000 0.000 0.264 160 V C 0.541 176.663 176.094 0.048 0.000 1.049 160 V CA -0.579 61.755 62.300 0.057 0.000 0.896 160 V CB 1.296 33.141 31.823 0.036 0.000 1.025 160 V HN 0.323 nan 8.190 nan 0.000 0.475 161 V N 8.954 128.906 119.914 0.064 0.000 2.529 161 V HA 0.127 4.247 4.120 -0.000 0.000 0.292 161 V C -1.325 174.763 176.094 -0.011 0.000 1.028 161 V CA -1.013 61.295 62.300 0.013 0.000 1.074 161 V CB 1.099 32.901 31.823 -0.036 0.000 0.958 161 V HN 0.775 nan 8.190 nan 0.000 0.481 162 P HA 0.123 nan 4.420 nan 0.000 0.241 162 P C -0.258 177.021 177.300 -0.034 0.000 1.760 162 P CA 0.576 63.663 63.100 -0.022 0.000 1.081 162 P CB 0.421 32.108 31.700 -0.022 0.000 1.975 163 S N 1.192 116.871 115.700 -0.034 0.000 2.597 163 S HA 0.276 4.746 4.470 -0.000 0.000 0.274 163 S C -0.641 173.939 174.600 -0.033 0.000 1.132 163 S CA -0.601 57.575 58.200 -0.040 0.000 0.835 163 S CB 1.036 64.198 63.200 -0.062 0.000 1.092 163 S HN 0.038 nan 8.310 nan 0.000 0.457 164 D N 1.162 121.545 120.400 -0.028 0.000 2.431 164 D HA 0.201 4.841 4.640 -0.000 0.000 0.213 164 D C -0.660 175.625 176.300 -0.024 0.000 1.130 164 D CA 0.004 53.992 54.000 -0.020 0.000 0.834 164 D CB 0.382 41.176 40.800 -0.011 0.000 0.985 164 D HN 0.526 nan 8.370 nan 0.000 0.504 165 D N 1.447 121.825 120.400 -0.035 0.000 2.347 165 D HA -0.003 4.637 4.640 -0.000 0.000 0.235 165 D C 1.570 177.840 176.300 -0.050 0.000 1.149 165 D CA 0.061 54.040 54.000 -0.034 0.000 0.850 165 D CB 1.322 42.102 40.800 -0.033 0.000 1.061 165 D HN -0.007 nan 8.370 nan 0.000 0.487 166 T N 1.808 116.340 114.554 -0.038 0.000 2.699 166 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 166 T C 1.835 176.499 174.700 -0.060 0.000 1.036 166 T CA 1.333 63.406 62.100 -0.045 0.000 1.147 166 T CB -0.188 68.670 68.868 -0.017 0.000 0.862 166 T HN 0.343 nan 8.240 nan 0.000 0.446 167 A N 2.147 124.942 122.820 -0.042 0.000 1.873 167 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 167 A C 2.626 180.176 177.584 -0.057 0.000 1.186 167 A CA 1.140 53.154 52.037 -0.040 0.000 0.616 167 A CB -0.466 18.521 19.000 -0.021 0.000 0.823 167 A HN 0.365 nan 8.150 nan 0.000 0.442 168 R N -0.199 120.264 120.500 -0.062 0.000 2.092 168 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 168 R C 1.991 178.206 176.300 -0.143 0.000 1.119 168 R CA 1.282 57.333 56.100 -0.082 0.000 0.970 168 R CB -0.887 29.363 30.300 -0.083 0.000 0.864 168 R HN 0.656 nan 8.270 nan 0.000 0.440 169 I N 1.192 121.655 120.570 -0.179 0.000 2.179 169 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 169 I C 2.430 178.237 176.117 -0.516 0.000 1.088 169 I CA 1.437 62.540 61.300 -0.328 0.000 1.357 169 I CB -0.341 37.484 38.000 -0.292 0.000 1.051 169 I HN 0.199 nan 8.210 nan 0.000 0.409 170 Q N 0.523 120.137 119.800 -0.311 0.000 2.119 170 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 170 Q C 0.832 176.768 176.000 -0.106 0.000 0.972 170 Q CA 0.867 56.556 55.803 -0.190 0.000 0.847 170 Q CB -0.095 28.605 28.738 -0.064 0.000 0.903 170 Q HN 0.543 nan 8.270 nan 0.000 0.433 174 I N 1.550 122.108 120.570 -0.021 0.000 2.353 174 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 174 I C 2.061 177.988 176.117 -0.317 0.000 1.119 174 I CA 0.828 62.005 61.300 -0.206 0.000 1.417 174 I CB 0.191 38.077 38.000 -0.190 0.000 1.078 174 I HN 0.186 nan 8.210 nan 0.000 0.421 175 L N 0.922 122.069 121.223 -0.127 0.000 2.083 175 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 175 L C 2.186 179.021 176.870 -0.059 0.000 1.083 175 L CA 1.910 56.725 54.840 -0.041 0.000 0.752 175 L CB -0.549 41.512 42.059 0.004 0.000 0.899 175 L HN 0.248 nan 8.230 nan 0.000 0.433 176 I N -0.921 119.600 120.570 -0.082 0.000 2.252 176 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 176 I C 2.416 178.404 176.117 -0.215 0.000 1.102 176 I CA 1.446 62.687 61.300 -0.099 0.000 1.385 176 I CB -0.266 37.699 38.000 -0.058 0.000 1.064 176 I HN 0.223 nan 8.210 nan 0.000 0.414 177 I N 0.171 120.532 120.570 -0.347 0.000 2.163 177 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 177 I C 2.474 178.245 176.117 -0.578 0.000 1.085 177 I CA 1.757 62.627 61.300 -0.716 0.000 1.347 177 I CB -0.614 36.909 38.000 -0.795 0.000 1.044 177 I HN 0.299 nan 8.210 nan 0.000 0.408 178 H N -0.386 118.483 119.070 -0.334 0.000 2.387 178 H HA -0.138 4.418 4.556 0.000 0.000 0.299 178 H C 2.326 177.486 175.328 -0.280 0.000 1.090 178 H CA 1.516 57.415 56.048 -0.247 0.000 1.332 178 H CB 0.039 29.834 29.762 0.055 0.000 1.386 178 H HN 0.299 nan 8.280 nan 0.000 0.516 179 T N 0.941 115.461 114.554 -0.057 0.000 2.777 179 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 179 T C 2.167 176.793 174.700 -0.123 0.000 1.040 179 T CA 0.824 62.889 62.100 -0.058 0.000 1.141 179 T CB -0.207 68.640 68.868 -0.034 0.000 0.868 179 T HN 0.206 nan 8.240 nan 0.000 0.444 180 L N 0.450 121.567 121.223 -0.177 0.000 2.046 180 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 180 L C 2.877 179.655 176.870 -0.154 0.000 1.077 180 L CA 0.907 55.672 54.840 -0.124 0.000 0.747 180 L CB -0.780 41.232 42.059 -0.079 0.000 0.896 180 L HN 0.369 nan 8.230 nan 0.000 0.432 181 C N -0.689 118.388 119.300 -0.371 0.000 2.425 181 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 181 C C 2.882 177.608 174.990 -0.440 0.000 1.280 181 C CA 0.791 59.494 59.018 -0.525 0.000 1.744 181 C CB -0.590 26.427 27.740 -1.206 0.000 1.989 181 C HN 0.530 nan 8.230 nan 0.000 0.491 182 Q N 1.100 120.689 119.800 -0.353 0.000 2.084 182 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 182 Q C 1.842 177.854 176.000 0.020 0.000 0.978 182 Q CA 1.786 57.579 55.803 -0.016 0.000 0.844 182 Q CB -0.449 28.330 28.738 0.067 0.000 0.898 182 Q HN 0.672 nan 8.270 nan 0.000 0.426 183 I N -0.254 120.309 120.570 -0.012 0.000 2.226 183 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 183 I C 2.087 178.237 176.117 0.054 0.000 1.100 183 I CA 1.070 62.379 61.300 0.016 0.000 1.374 183 I CB -0.281 37.719 38.000 0.000 0.000 1.057 183 I HN 0.232 nan 8.210 nan 0.000 0.413 184 I N 0.437 121.048 120.570 0.068 0.000 2.226 184 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 184 I C 2.098 178.367 176.117 0.254 0.000 1.100 184 I CA 1.353 62.759 61.300 0.177 0.000 1.374 184 I CB -0.472 37.613 38.000 0.141 0.000 1.057 184 I HN 0.218 nan 8.210 nan 0.000 0.413 185 D N 0.937 121.434 120.400 0.163 0.000 2.123 185 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 185 D C 2.091 178.495 176.300 0.173 0.000 0.992 185 D CA 1.257 55.373 54.000 0.192 0.000 0.833 185 D CB -0.089 40.838 40.800 0.211 0.000 0.954 185 D HN 0.374 nan 8.370 nan 0.000 0.455 186 E N -0.304 119.968 120.200 0.119 0.000 2.347 186 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 186 E C 1.760 178.385 176.600 0.042 0.000 1.008 186 E CA 0.345 56.790 56.400 0.074 0.000 0.852 186 E CB 0.076 29.805 29.700 0.048 0.000 0.783 186 E HN 0.044 nan 8.360 nan 0.000 0.505 187 S N -0.431 115.299 115.700 0.049 0.000 2.436 187 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 187 S C 0.491 174.933 174.600 -0.264 0.000 1.014 187 S CA 0.423 58.559 58.200 -0.106 0.000 0.950 187 S CB 0.137 63.258 63.200 -0.132 0.000 0.784 187 S HN 0.018 nan 8.310 nan 0.000 0.504 188 F N 0.000 119.958 119.950 0.014 0.000 2.286 188 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 188 F CA 0.000 58.008 58.000 0.014 0.000 1.383 188 F CB 0.000 39.010 39.000 0.016 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574