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 1dps_1_L DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL IDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE CNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.887 176.870 0.028 0.000 1.165 14 L CA 0.000 54.848 54.840 0.013 0.000 0.813 14 L CB 0.000 42.064 42.059 0.009 0.000 0.961 15 L N 2.158 123.395 121.223 0.022 0.000 2.436 15 L HA 0.316 4.655 4.340 -0.002 0.000 0.265 15 L C -0.282 176.621 176.870 0.055 0.000 1.168 15 L CA -0.235 54.632 54.840 0.045 0.000 0.815 15 L CB 0.462 42.537 42.059 0.027 0.000 1.109 15 L HN 0.432 nan 8.230 nan 0.000 0.462 16 Y N 1.639 121.936 120.300 -0.004 0.000 2.497 16 Y HA 0.308 4.858 4.550 -0.000 0.000 0.334 16 Y C 0.210 176.108 175.900 -0.005 0.000 1.199 16 Y CA 0.296 58.394 58.100 -0.004 0.000 1.425 16 Y CB 0.968 39.426 38.460 -0.004 0.000 1.291 16 Y HN 0.569 nan 8.280 nan 0.000 0.562 17 T N 5.554 119.487 114.554 -1.035 0.000 2.942 17 T HA 0.315 4.664 4.350 -0.002 0.000 0.327 17 T C 0.285 174.445 174.700 -0.900 0.000 1.360 17 T CA -0.797 60.797 62.100 -0.844 0.000 1.055 17 T CB 1.167 69.830 68.868 -0.341 0.000 1.261 17 T HN 0.823 nan 8.240 nan 0.000 0.485 18 R N 1.531 121.697 120.500 -0.558 0.000 2.235 18 R HA 0.071 4.410 4.340 -0.002 0.000 0.213 18 R C 0.948 177.149 176.300 -0.164 0.000 1.059 18 R CA 0.112 56.056 56.100 -0.259 0.000 0.997 18 R CB -0.083 30.163 30.300 -0.090 0.000 0.884 18 R HN 0.469 nan 8.270 nan 0.000 0.462 19 N N 2.612 121.207 118.700 -0.174 0.000 2.414 19 N HA -0.109 4.630 4.740 -0.002 0.000 0.268 19 N C -0.252 175.201 175.510 -0.096 0.000 1.286 19 N CA 0.426 53.410 53.050 -0.110 0.000 0.896 19 N CB 0.743 39.166 38.487 -0.106 0.000 1.093 19 N HN 0.159 nan 8.380 nan 0.000 0.480 20 D N 2.673 123.037 120.400 -0.061 0.000 2.336 20 D HA -0.002 4.637 4.640 -0.002 0.000 0.228 20 D C 0.191 176.471 176.300 -0.032 0.000 1.120 20 D CA -0.315 53.660 54.000 -0.041 0.000 0.839 20 D CB -0.304 40.482 40.800 -0.023 0.000 0.932 20 D HN 0.089 nan 8.370 nan 0.000 0.509 21 V N 1.739 121.631 119.914 -0.038 0.000 2.694 21 V HA 0.019 4.138 4.120 -0.002 0.000 0.306 21 V C 1.231 177.309 176.094 -0.025 0.000 1.054 21 V CA -0.109 62.172 62.300 -0.030 0.000 1.161 21 V CB 0.625 32.428 31.823 -0.033 0.000 0.916 21 V HN 0.493 nan 8.190 nan 0.000 0.490 22 S N 2.997 118.686 115.700 -0.018 0.000 2.566 22 S HA 0.004 4.473 4.470 -0.002 0.000 0.280 22 S C 0.824 175.417 174.600 -0.012 0.000 1.343 22 S CA -0.222 57.971 58.200 -0.012 0.000 1.036 22 S CB 0.572 63.767 63.200 -0.008 0.000 0.866 22 S HN 0.724 nan 8.310 nan 0.000 0.526 23 D N 1.624 122.020 120.400 -0.006 0.000 2.133 23 D HA -0.114 4.525 4.640 -0.002 0.000 0.195 23 D C 2.131 178.428 176.300 -0.006 0.000 0.997 23 D CA 1.840 55.837 54.000 -0.004 0.000 0.840 23 D CB -0.617 40.186 40.800 0.004 0.000 0.947 23 D HN 0.637 nan 8.370 nan 0.000 0.452 24 S N -0.123 115.574 115.700 -0.005 0.000 2.356 24 S HA -0.221 4.248 4.470 -0.002 0.000 0.223 24 S C 1.893 176.488 174.600 -0.009 0.000 1.032 24 S CA 1.656 59.852 58.200 -0.006 0.000 1.005 24 S CB -0.163 63.034 63.200 -0.005 0.000 0.867 24 S HN 0.266 nan 8.310 nan 0.000 0.449 25 E N 0.137 120.330 120.200 -0.012 0.000 2.152 25 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 25 E C 2.135 178.725 176.600 -0.018 0.000 0.983 25 E CA 0.757 57.148 56.400 -0.015 0.000 0.818 25 E CB 0.007 29.698 29.700 -0.016 0.000 0.758 25 E HN 0.511 nan 8.360 nan 0.000 0.467 26 K N 0.442 120.831 120.400 -0.019 0.000 2.026 26 K HA -0.149 4.170 4.320 -0.002 0.000 0.208 26 K C 2.139 178.728 176.600 -0.019 0.000 1.048 26 K CA 1.452 57.726 56.287 -0.022 0.000 0.929 26 K CB 0.003 32.489 32.500 -0.024 0.000 0.713 26 K HN -0.004 nan 8.250 nan 0.000 0.439 27 K N 0.378 120.770 120.400 -0.014 0.000 2.057 27 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 27 K C 2.211 178.805 176.600 -0.012 0.000 1.049 27 K CA 1.259 57.539 56.287 -0.011 0.000 0.931 27 K CB -0.143 32.353 32.500 -0.006 0.000 0.714 27 K HN 0.125 nan 8.250 nan 0.000 0.440 28 A N 0.960 123.773 122.820 -0.012 0.000 1.902 28 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 28 A C 2.205 179.779 177.584 -0.016 0.000 1.181 28 A CA 1.987 54.017 52.037 -0.012 0.000 0.623 28 A CB -0.882 18.111 19.000 -0.012 0.000 0.818 28 A HN 0.252 nan 8.150 nan 0.000 0.443 29 T N -0.445 114.097 114.554 -0.020 0.000 2.777 29 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 29 T C 1.876 176.560 174.700 -0.027 0.000 1.040 29 T CA 1.415 63.499 62.100 -0.025 0.000 1.141 29 T CB -0.382 68.469 68.868 -0.028 0.000 0.868 29 T HN 0.144 nan 8.240 nan 0.000 0.444 30 V N 2.056 121.956 119.914 -0.024 0.000 2.343 30 V HA -0.152 3.967 4.120 -0.002 0.000 0.247 30 V C 2.660 178.743 176.094 -0.019 0.000 1.051 30 V CA 1.577 63.863 62.300 -0.023 0.000 1.036 30 V CB -0.533 31.279 31.823 -0.019 0.000 0.654 30 V HN 0.434 nan 8.190 nan 0.000 0.451 31 E N -0.005 120.186 120.200 -0.015 0.000 2.106 31 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 31 E C 2.107 178.700 176.600 -0.012 0.000 0.984 31 E CA 1.065 57.459 56.400 -0.010 0.000 0.806 31 E CB -0.613 29.083 29.700 -0.007 0.000 0.750 31 E HN 0.573 nan 8.360 nan 0.000 0.458 32 L N 0.413 121.626 121.223 -0.016 0.000 2.017 32 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 32 L C 2.400 179.255 176.870 -0.026 0.000 1.073 32 L CA 1.083 55.913 54.840 -0.018 0.000 0.745 32 L CB -0.199 41.846 42.059 -0.022 0.000 0.894 32 L HN 0.083 nan 8.230 nan 0.000 0.432 33 L N -0.074 121.127 121.223 -0.037 0.000 2.017 33 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 33 L C 2.384 179.226 176.870 -0.046 0.000 1.073 33 L CA 1.246 56.053 54.840 -0.055 0.000 0.745 33 L CB -0.809 41.215 42.059 -0.058 0.000 0.894 33 L HN 0.370 nan 8.230 nan 0.000 0.432 34 N N -0.059 118.625 118.700 -0.028 0.000 2.223 34 N HA -0.155 4.584 4.740 -0.002 0.000 0.185 34 N C 1.917 177.427 175.510 -0.001 0.000 1.016 34 N CA 1.035 54.077 53.050 -0.015 0.000 0.863 34 N CB -0.156 38.325 38.487 -0.008 0.000 0.983 34 N HN 0.283 nan 8.380 nan 0.000 0.429 35 R N 0.548 121.049 120.500 0.002 0.000 2.081 35 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 35 R C 1.901 178.227 176.300 0.042 0.000 1.131 35 R CA 0.938 57.050 56.100 0.019 0.000 0.960 35 R CB -0.070 30.239 30.300 0.015 0.000 0.856 35 R HN 0.326 nan 8.270 nan 0.000 0.436 36 Q N 0.190 120.007 119.800 0.028 0.000 2.046 36 Q HA -0.079 4.260 4.340 -0.002 0.000 0.200 36 Q C 2.341 178.392 176.000 0.085 0.000 0.975 36 Q CA 1.085 56.929 55.803 0.069 0.000 0.836 36 Q CB -0.475 28.221 28.738 -0.069 0.000 0.896 36 Q HN 0.162 nan 8.270 nan 0.000 0.428 37 V N 1.402 121.309 119.914 -0.012 0.000 2.332 37 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 37 V C 2.371 178.511 176.094 0.077 0.000 1.055 37 V CA 1.588 63.890 62.300 0.004 0.000 1.038 37 V CB -0.607 31.203 31.823 -0.021 0.000 0.651 37 V HN 0.242 nan 8.190 nan 0.000 0.450 38 I N 0.419 121.027 120.570 0.062 0.000 2.127 38 I HA -0.347 3.822 4.170 -0.002 0.000 0.241 38 I C 2.821 178.983 176.117 0.076 0.000 1.075 38 I CA 2.291 63.626 61.300 0.059 0.000 1.334 38 I CB -0.448 37.575 38.000 0.039 0.000 1.040 38 I HN 0.505 nan 8.210 nan 0.000 0.405 39 Q N -0.093 119.767 119.800 0.099 0.000 2.230 39 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 39 Q C 2.115 178.143 176.000 0.047 0.000 0.963 39 Q CA 1.404 57.242 55.803 0.059 0.000 0.866 39 Q CB -0.505 28.253 28.738 0.033 0.000 0.931 39 Q HN 0.339 nan 8.270 nan 0.000 0.452 40 F N 1.416 121.333 119.950 -0.055 0.000 2.146 40 F HA -0.017 4.509 4.527 -0.001 0.000 0.298 40 F C 2.074 177.845 175.800 -0.049 0.000 1.096 40 F CA 0.899 58.864 58.000 -0.059 0.000 1.275 40 F CB -0.080 38.902 39.000 -0.029 0.000 1.008 40 F HN 0.004 nan 8.300 nan 0.000 0.480 41 I N -0.391 120.271 120.570 0.153 0.000 2.202 41 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 41 I C 2.203 178.332 176.117 0.021 0.000 1.091 41 I CA 1.600 62.945 61.300 0.074 0.000 1.368 41 I CB -0.403 37.632 38.000 0.058 0.000 1.058 41 I HN 0.039 nan 8.210 nan 0.000 0.410 42 D N 0.893 121.300 120.400 0.011 0.000 2.117 42 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 42 D C 2.022 178.282 176.300 -0.067 0.000 0.987 42 D CA 1.158 55.148 54.000 -0.015 0.000 0.829 42 D CB -0.039 40.759 40.800 -0.003 0.000 0.961 42 D HN 0.109 nan 8.370 nan 0.000 0.460 43 L N 0.390 121.538 121.223 -0.126 0.000 2.083 43 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 43 L C 2.363 179.120 176.870 -0.188 0.000 1.083 43 L CA 2.039 56.739 54.840 -0.233 0.000 0.752 43 L CB -0.841 40.942 42.059 -0.461 0.000 0.899 43 L HN 0.149 nan 8.230 nan 0.000 0.433 44 S N -1.362 114.267 115.700 -0.118 0.000 2.402 44 S HA -0.152 4.317 4.470 -0.002 0.000 0.229 44 S C 2.012 176.534 174.600 -0.131 0.000 1.021 44 S CA 1.223 59.369 58.200 -0.089 0.000 0.974 44 S CB -0.789 62.397 63.200 -0.024 0.000 0.800 44 S HN 0.482 nan 8.310 nan 0.000 0.484 45 L N 0.505 121.666 121.223 -0.104 0.000 2.056 45 L HA 0.073 4.412 4.340 -0.002 0.000 0.207 45 L C 2.614 179.370 176.870 -0.190 0.000 1.078 45 L CA 1.191 55.965 54.840 -0.110 0.000 0.749 45 L CB -0.531 41.509 42.059 -0.032 0.000 0.901 45 L HN 0.298 nan 8.230 nan 0.000 0.433 46 I N -0.541 119.915 120.570 -0.191 0.000 2.286 46 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 46 I C 2.466 178.344 176.117 -0.399 0.000 1.115 46 I CA 1.258 62.363 61.300 -0.325 0.000 1.392 46 I CB -0.342 37.520 38.000 -0.229 0.000 1.065 46 I HN 0.247 nan 8.210 nan 0.000 0.418 47 T N 0.492 114.899 114.554 -0.245 0.000 2.746 47 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 47 T C 1.990 176.450 174.700 -0.400 0.000 1.039 47 T CA 1.126 63.108 62.100 -0.196 0.000 1.142 47 T CB -0.046 68.781 68.868 -0.069 0.000 0.866 47 T HN 0.181 nan 8.240 nan 0.000 0.444 48 K N 0.768 120.832 120.400 -0.561 0.000 2.103 48 K HA 0.003 4.322 4.320 -0.002 0.000 0.204 48 K C 2.442 178.423 176.600 -1.032 0.000 1.052 48 K CA 0.872 56.558 56.287 -1.001 0.000 0.945 48 K CB -0.323 31.480 32.500 -1.162 0.000 0.722 48 K HN 0.261 nan 8.250 nan 0.000 0.443 49 Q N 1.078 120.527 119.800 -0.584 0.000 2.096 49 Q HA -0.113 4.226 4.340 -0.002 0.000 0.204 49 Q C 1.785 177.711 176.000 -0.124 0.000 0.982 49 Q CA 2.138 57.835 55.803 -0.177 0.000 0.850 49 Q CB -0.290 28.362 28.738 -0.143 0.000 0.901 49 Q HN 0.259 nan 8.270 nan 0.000 0.422 50 A N -0.628 122.000 122.820 -0.320 0.000 1.872 50 A HA -0.175 4.144 4.320 -0.002 0.000 0.214 50 A C 2.010 179.396 177.584 -0.329 0.000 1.187 50 A CA 1.659 53.501 52.037 -0.325 0.000 0.614 50 A CB -1.159 17.732 19.000 -0.181 0.000 0.826 50 A HN 0.783 nan 8.150 nan 0.000 0.442 51 H N -2.476 116.379 119.070 -0.359 0.000 2.352 51 H HA -0.199 4.356 4.556 -0.002 0.000 0.299 51 H C 1.776 177.159 175.328 0.091 0.000 1.097 51 H CA 1.956 57.852 56.048 -0.252 0.000 1.311 51 H CB -0.223 29.241 29.762 -0.497 0.000 1.377 51 H HN 0.571 nan 8.280 nan 0.000 0.504 52 W N 1.001 122.355 121.300 0.090 0.000 2.418 52 W HA 0.003 4.662 4.660 -0.002 0.000 0.292 52 W C 1.059 177.631 176.519 0.088 0.000 1.213 52 W CA 0.599 57.997 57.345 0.088 0.000 1.283 52 W CB -0.452 29.085 29.460 0.130 0.000 1.119 52 W HN 0.387 nan 8.180 nan 0.000 0.542 53 N N 0.218 119.095 118.700 0.294 0.000 2.251 53 N HA 0.065 4.804 4.740 -0.002 0.000 0.217 53 N C 0.330 175.996 175.510 0.259 0.000 1.124 53 N CA 0.200 53.416 53.050 0.278 0.000 0.843 53 N CB 0.018 38.698 38.487 0.322 0.000 1.024 53 N HN 0.209 nan 8.380 nan 0.000 0.501 54 M N 0.237 119.918 119.600 0.136 0.000 2.478 54 M HA 0.561 5.040 4.480 -0.002 0.000 0.327 54 M C -0.303 176.147 176.300 0.250 0.000 1.187 54 M CA -0.640 54.800 55.300 0.233 0.000 1.022 54 M CB 1.837 34.519 32.600 0.136 0.000 1.629 54 M HN -0.108 nan 8.290 nan 0.000 0.461 55 R N 0.666 121.292 120.500 0.209 0.000 2.664 55 R HA 0.930 5.269 4.340 -0.002 0.000 0.266 55 R C -0.617 175.729 176.300 0.076 0.000 1.046 55 R CA -0.588 55.508 56.100 -0.007 0.000 0.885 55 R CB 1.155 31.368 30.300 -0.145 0.000 1.254 55 R HN 1.260 nan 8.270 nan 0.000 0.465 56 G N 0.293 109.110 108.800 0.028 0.000 2.318 56 G HA2 0.324 4.283 3.960 -0.002 0.000 0.367 56 G HA3 0.324 4.283 3.960 -0.002 0.000 0.367 56 G C -0.958 173.991 174.900 0.081 0.000 1.260 56 G CA -0.476 44.654 45.100 0.049 0.000 1.055 56 G HN 0.986 nan 8.290 nan 0.000 0.484 57 A N -0.198 122.657 122.820 0.060 0.000 2.565 57 A HA 0.469 4.788 4.320 -0.002 0.000 0.237 57 A C 1.336 178.959 177.584 0.065 0.000 1.053 57 A CA 1.790 53.858 52.037 0.051 0.000 0.755 57 A CB -0.242 18.775 19.000 0.028 0.000 0.980 57 A HN 2.566 nan 8.150 nan 0.000 0.506 58 N N 0.021 118.751 118.700 0.050 0.000 2.741 58 N HA -0.241 4.498 4.740 -0.002 0.000 0.250 58 N C 0.042 175.571 175.510 0.032 0.000 1.115 58 N CA 1.454 54.515 53.050 0.017 0.000 0.724 58 N CB -1.833 36.641 38.487 -0.021 0.000 1.090 58 N HN 0.806 nan 8.380 nan 0.000 0.558 59 F N 0.659 120.585 119.950 -0.039 0.000 2.046 59 F HA -0.082 4.444 4.527 -0.002 0.000 0.297 59 F C 2.112 177.885 175.800 -0.046 0.000 1.123 59 F CA 1.929 59.902 58.000 -0.045 0.000 1.199 59 F CB -0.698 38.262 39.000 -0.066 0.000 0.972 59 F HN 0.188 nan 8.300 nan 0.000 0.474 60 I N 1.054 121.441 120.570 -0.305 0.000 2.163 60 I HA -0.224 3.945 4.170 -0.002 0.000 0.243 60 I C 2.425 178.350 176.117 -0.319 0.000 1.085 60 I CA 1.843 62.886 61.300 -0.428 0.000 1.347 60 I CB -1.201 36.753 38.000 -0.075 0.000 1.044 60 I HN 0.267 nan 8.210 nan 0.000 0.408 61 A N -0.676 122.016 122.820 -0.213 0.000 1.898 61 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 61 A C 2.375 179.806 177.584 -0.254 0.000 1.181 61 A CA 2.000 53.917 52.037 -0.200 0.000 0.620 61 A CB -1.166 17.734 19.000 -0.167 0.000 0.819 61 A HN 0.317 nan 8.150 nan 0.000 0.442 62 V N -0.500 119.259 119.914 -0.259 0.000 2.358 62 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 62 V C 2.456 178.370 176.094 -0.300 0.000 1.047 62 V CA 2.436 64.575 62.300 -0.269 0.000 1.035 62 V CB -1.013 30.703 31.823 -0.178 0.000 0.658 62 V HN 0.863 nan 8.190 nan 0.000 0.452 63 H N 0.742 119.513 119.070 -0.500 0.000 2.319 63 H HA -0.189 4.366 4.556 -0.002 0.000 0.299 63 H C 2.271 177.465 175.328 -0.224 0.000 1.092 63 H CA 2.382 58.140 56.048 -0.482 0.000 1.302 63 H CB 0.024 29.156 29.762 -1.050 0.000 1.373 63 H HN 0.531 nan 8.280 nan 0.000 0.497 64 E N -0.117 119.943 120.200 -0.234 0.000 2.106 64 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 64 E C 2.369 178.784 176.600 -0.309 0.000 0.984 64 E CA 1.003 57.275 56.400 -0.215 0.000 0.806 64 E CB -0.130 29.489 29.700 -0.135 0.000 0.750 64 E HN 0.566 nan 8.360 nan 0.000 0.458 65 M N 0.927 120.296 119.600 -0.386 0.000 2.108 65 M HA -0.197 4.282 4.480 -0.002 0.000 0.261 65 M C 2.037 177.762 176.300 -0.958 0.000 1.066 65 M CA 1.538 56.493 55.300 -0.574 0.000 1.107 65 M CB -0.020 32.235 32.600 -0.576 0.000 1.356 65 M HN 0.104 nan 8.290 nan 0.000 0.406 66 L N 0.069 120.801 121.223 -0.818 0.000 2.131 66 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 66 L C 2.066 178.581 176.870 -0.593 0.000 1.092 66 L CA 1.535 55.907 54.840 -0.780 0.000 0.759 66 L CB -0.868 40.912 42.059 -0.465 0.000 0.903 66 L HN 0.401 nan 8.230 nan 0.000 0.435 67 D N 0.116 120.184 120.400 -0.554 0.000 2.144 67 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 67 D C 2.175 178.295 176.300 -0.301 0.000 0.984 67 D CA 1.348 55.045 54.000 -0.505 0.000 0.834 67 D CB -0.018 40.537 40.800 -0.409 0.000 0.955 67 D HN 0.192 nan 8.370 nan 0.000 0.465 68 G N -0.744 107.893 108.800 -0.272 0.000 2.408 68 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 68 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 68 G C 1.293 176.173 174.900 -0.032 0.000 1.150 68 G CA 0.395 45.422 45.100 -0.122 0.000 0.776 68 G HN 0.208 nan 8.290 nan 0.000 0.542 69 F N 1.041 120.756 119.950 -0.392 0.000 2.134 69 F HA 0.044 4.570 4.527 -0.002 0.000 0.299 69 F C 2.654 178.337 175.800 -0.196 0.000 1.097 69 F CA 0.766 58.428 58.000 -0.564 0.000 1.264 69 F CB -0.809 37.836 39.000 -0.591 0.000 1.001 69 F HN 0.075 nan 8.300 nan 0.000 0.479 70 R N 0.649 121.152 120.500 0.004 0.000 2.083 70 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 70 R C 1.989 178.299 176.300 0.016 0.000 1.137 70 R CA 2.062 58.144 56.100 -0.029 0.000 0.951 70 R CB -0.954 29.243 30.300 -0.171 0.000 0.851 70 R HN 0.227 nan 8.270 nan 0.000 0.434 71 T N 0.922 115.475 114.554 -0.001 0.000 2.684 71 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 71 T C 1.847 176.590 174.700 0.071 0.000 1.036 71 T CA 1.711 63.824 62.100 0.021 0.000 1.148 71 T CB -0.343 68.528 68.868 0.005 0.000 0.863 71 T HN 0.446 nan 8.240 nan 0.000 0.436 72 A N 1.102 124.009 122.820 0.146 0.000 1.898 72 A HA 0.046 4.365 4.320 -0.002 0.000 0.216 72 A C 2.318 180.075 177.584 0.289 0.000 1.181 72 A CA 1.108 53.277 52.037 0.219 0.000 0.620 72 A CB -0.810 18.479 19.000 0.482 0.000 0.819 72 A HN 0.473 nan 8.150 nan 0.000 0.442 73 L N 0.141 121.575 121.223 0.351 0.000 2.046 73 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 73 L C 2.616 179.665 176.870 0.299 0.000 1.077 73 L CA 1.672 56.758 54.840 0.409 0.000 0.747 73 L CB -0.694 41.518 42.059 0.256 0.000 0.896 73 L HN 0.671 nan 8.230 nan 0.000 0.432 74 I N -2.970 117.692 120.570 0.153 0.000 2.493 74 I HA -0.181 3.988 4.170 -0.002 0.000 0.254 74 I C 1.654 177.797 176.117 0.044 0.000 1.160 74 I CA 1.345 62.699 61.300 0.089 0.000 1.445 74 I CB -0.515 37.513 38.000 0.046 0.000 1.086 74 I HN 0.169 nan 8.210 nan 0.000 0.433 75 D N 0.874 121.278 120.400 0.006 0.000 2.149 75 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 75 D C 2.179 178.411 176.300 -0.114 0.000 0.972 75 D CA 1.228 55.180 54.000 -0.079 0.000 0.835 75 D CB -0.353 40.366 40.800 -0.135 0.000 0.966 75 D HN 0.503 nan 8.370 nan 0.000 0.476 76 H N 0.619 119.699 119.070 0.016 0.000 2.326 76 H HA -0.058 4.497 4.556 -0.002 0.000 0.301 76 H C 2.375 177.572 175.328 -0.219 0.000 1.081 76 H CA 0.953 56.948 56.048 -0.089 0.000 1.334 76 H CB -0.288 29.441 29.762 -0.054 0.000 1.385 76 H HN 0.184 nan 8.280 nan 0.000 0.504 77 L N 0.313 121.499 121.223 -0.061 0.000 2.141 77 L HA -0.045 4.294 4.340 -0.002 0.000 0.209 77 L C 1.609 178.431 176.870 -0.081 0.000 1.094 77 L CA 1.745 56.497 54.840 -0.147 0.000 0.763 77 L CB -0.441 41.607 42.059 -0.019 0.000 0.908 77 L HN -0.152 nan 8.230 nan 0.000 0.437 78 D N 0.328 120.703 120.400 -0.041 0.000 2.117 78 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 78 D C 2.181 178.452 176.300 -0.049 0.000 0.987 78 D CA 1.962 55.941 54.000 -0.036 0.000 0.829 78 D CB -0.385 40.400 40.800 -0.026 0.000 0.961 78 D HN 0.431 nan 8.370 nan 0.000 0.460 79 T N 0.578 115.098 114.554 -0.056 0.000 2.759 79 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 79 T C 2.099 176.758 174.700 -0.068 0.000 1.042 79 T CA 1.028 63.096 62.100 -0.053 0.000 1.140 79 T CB -0.144 68.701 68.868 -0.038 0.000 0.864 79 T HN 0.153 nan 8.240 nan 0.000 0.455 80 M N 0.745 120.283 119.600 -0.104 0.000 2.132 80 M HA 0.015 4.494 4.480 -0.002 0.000 0.263 80 M C 2.821 179.069 176.300 -0.086 0.000 1.065 80 M CA 1.428 56.654 55.300 -0.122 0.000 1.122 80 M CB -0.405 32.071 32.600 -0.206 0.000 1.365 80 M HN 0.294 nan 8.290 nan 0.000 0.411 81 A N 0.313 123.089 122.820 -0.074 0.000 1.902 81 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 81 A C 1.935 179.494 177.584 -0.041 0.000 1.181 81 A CA 1.800 53.808 52.037 -0.049 0.000 0.623 81 A CB -0.705 18.273 19.000 -0.036 0.000 0.818 81 A HN 0.520 nan 8.150 nan 0.000 0.443 82 E N -1.057 119.119 120.200 -0.041 0.000 2.077 82 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 82 E C 2.299 178.877 176.600 -0.038 0.000 0.989 82 E CA 1.215 57.594 56.400 -0.035 0.000 0.800 82 E CB -0.111 29.569 29.700 -0.033 0.000 0.746 82 E HN 0.450 nan 8.360 nan 0.000 0.452 83 R N 1.146 121.619 120.500 -0.044 0.000 2.081 83 R HA -0.096 4.242 4.340 -0.002 0.000 0.235 83 R C 1.982 178.257 176.300 -0.043 0.000 1.131 83 R CA 1.657 57.730 56.100 -0.045 0.000 0.960 83 R CB -0.710 29.559 30.300 -0.051 0.000 0.856 83 R HN 0.149 nan 8.270 nan 0.000 0.436 84 A N 0.102 122.896 122.820 -0.043 0.000 1.883 84 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 84 A C 2.267 179.832 177.584 -0.033 0.000 1.186 84 A CA 2.115 54.130 52.037 -0.037 0.000 0.624 84 A CB -1.043 17.936 19.000 -0.035 0.000 0.822 84 A HN 0.317 nan 8.150 nan 0.000 0.444 85 V N -2.521 117.374 119.914 -0.031 0.000 2.548 85 V HA -0.250 3.869 4.120 -0.002 0.000 0.249 85 V C 2.091 178.164 176.094 -0.035 0.000 1.055 85 V CA 2.110 64.393 62.300 -0.028 0.000 1.065 85 V CB -1.237 30.573 31.823 -0.022 0.000 0.681 85 V HN 0.587 nan 8.190 nan 0.000 0.462 86 Q N 0.457 120.234 119.800 -0.039 0.000 2.170 86 Q HA 0.035 4.373 4.340 -0.002 0.000 0.203 86 Q C 1.968 177.935 176.000 -0.056 0.000 0.976 86 Q CA 1.735 57.510 55.803 -0.046 0.000 0.858 86 Q CB -0.278 28.434 28.738 -0.043 0.000 0.907 86 Q HN 0.627 nan 8.270 nan 0.000 0.433 87 L N -0.705 120.488 121.223 -0.049 0.000 2.627 87 L HA 0.162 4.501 4.340 -0.002 0.000 0.232 87 L C 0.955 177.796 176.870 -0.049 0.000 1.150 87 L CA 0.325 55.135 54.840 -0.051 0.000 0.917 87 L CB -0.115 41.919 42.059 -0.042 0.000 1.104 87 L HN 0.422 nan 8.230 nan 0.000 0.445 88 G N -0.387 108.384 108.800 -0.048 0.000 2.157 88 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.248 88 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.248 88 G C 0.522 175.409 174.900 -0.020 0.000 0.979 88 G CA -0.134 44.943 45.100 -0.037 0.000 0.650 88 G HN 0.524 nan 8.290 nan 0.000 0.529 89 G N -1.340 107.447 108.800 -0.021 0.000 2.537 89 G HA2 0.640 4.599 3.960 -0.002 0.000 0.297 89 G HA3 0.640 4.599 3.960 -0.002 0.000 0.297 89 G C -0.351 174.542 174.900 -0.011 0.000 1.310 89 G CA -0.004 45.088 45.100 -0.014 0.000 1.027 89 G HN 0.932 nan 8.290 nan 0.000 0.505 90 V N 0.705 120.615 119.914 -0.008 0.000 2.357 90 V HA 0.574 4.693 4.120 -0.002 0.000 0.284 90 V C 0.635 176.724 176.094 -0.007 0.000 1.018 90 V CA -0.811 61.486 62.300 -0.005 0.000 0.841 90 V CB 0.888 32.711 31.823 -0.000 0.000 0.991 90 V HN 1.011 nan 8.190 nan 0.000 0.437 91 A N 6.591 129.405 122.820 -0.009 0.000 2.409 91 A HA 0.694 5.013 4.320 -0.002 0.000 0.262 91 A C -0.420 177.161 177.584 -0.004 0.000 1.113 91 A CA -0.120 51.910 52.037 -0.011 0.000 0.790 91 A CB 0.054 19.045 19.000 -0.015 0.000 1.046 91 A HN 0.820 nan 8.150 nan 0.000 0.496 92 L N 2.895 124.116 121.223 -0.002 0.000 2.298 92 L HA 0.610 4.949 4.340 -0.002 0.000 0.284 92 L C 0.911 177.786 176.870 0.008 0.000 1.013 92 L CA -0.103 54.739 54.840 0.004 0.000 0.824 92 L CB 1.899 43.961 42.059 0.005 0.000 1.221 92 L HN 0.873 nan 8.230 nan 0.000 0.418 93 G N 0.667 109.474 108.800 0.011 0.000 4.908 93 G HA2 0.119 4.078 3.960 -0.002 0.000 0.267 93 G HA3 0.119 4.078 3.960 -0.002 0.000 0.267 93 G C 0.197 175.109 174.900 0.020 0.000 0.958 93 G CA -0.028 45.082 45.100 0.017 0.000 0.743 93 G HN 0.507 nan 8.290 nan 0.000 0.410 94 T N -2.778 111.787 114.554 0.019 0.000 2.899 94 T HA 0.375 4.723 4.350 -0.002 0.000 0.284 94 T C 1.605 176.319 174.700 0.024 0.000 1.004 94 T CA 0.408 62.520 62.100 0.020 0.000 1.043 94 T CB 1.619 70.498 68.868 0.018 0.000 1.013 94 T HN -0.131 nan 8.240 nan 0.000 0.518 95 T N 1.567 116.136 114.554 0.026 0.000 2.699 95 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 95 T C 2.021 176.738 174.700 0.027 0.000 1.036 95 T CA 1.810 63.928 62.100 0.029 0.000 1.147 95 T CB -0.384 68.503 68.868 0.032 0.000 0.862 95 T HN 0.647 nan 8.240 nan 0.000 0.446 96 Q N 0.441 120.255 119.800 0.023 0.000 2.084 96 Q HA -0.008 4.331 4.340 -0.002 0.000 0.202 96 Q C 2.537 178.549 176.000 0.020 0.000 0.978 96 Q CA 0.959 56.775 55.803 0.021 0.000 0.844 96 Q CB -0.786 27.963 28.738 0.019 0.000 0.898 96 Q HN 0.352 nan 8.270 nan 0.000 0.426 97 V N 0.343 120.268 119.914 0.020 0.000 2.358 97 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 97 V C 2.015 178.122 176.094 0.021 0.000 1.047 97 V CA 1.532 63.843 62.300 0.019 0.000 1.035 97 V CB -0.473 31.360 31.823 0.017 0.000 0.658 97 V HN 0.330 nan 8.190 nan 0.000 0.452 98 I N 0.510 121.095 120.570 0.024 0.000 2.179 98 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 98 I C 2.517 178.651 176.117 0.027 0.000 1.088 98 I CA 1.950 63.266 61.300 0.027 0.000 1.357 98 I CB -0.632 37.386 38.000 0.030 0.000 1.051 98 I HN 0.411 nan 8.210 nan 0.000 0.409 99 N N 0.461 119.178 118.700 0.028 0.000 2.166 99 N HA -0.228 4.511 4.740 -0.002 0.000 0.186 99 N C 2.001 177.526 175.510 0.026 0.000 1.019 99 N CA 1.851 54.919 53.050 0.029 0.000 0.856 99 N CB 0.063 38.568 38.487 0.030 0.000 0.993 99 N HN 0.316 nan 8.380 nan 0.000 0.426 100 S N -0.172 115.541 115.700 0.023 0.000 2.436 100 S HA 0.042 4.511 4.470 -0.002 0.000 0.228 100 S C 1.522 176.133 174.600 0.019 0.000 1.014 100 S CA 0.725 58.937 58.200 0.020 0.000 0.950 100 S CB 0.109 63.319 63.200 0.018 0.000 0.784 100 S HN 0.315 nan 8.310 nan 0.000 0.504 101 K N 0.528 120.940 120.400 0.020 0.000 2.373 101 K HA 0.160 4.479 4.320 -0.002 0.000 0.200 101 K C 0.416 177.028 176.600 0.020 0.000 1.054 101 K CA -0.001 56.298 56.287 0.019 0.000 1.065 101 K CB 0.593 33.104 32.500 0.018 0.000 0.886 101 K HN 0.266 nan 8.250 nan 0.000 0.546 102 T N 2.966 117.534 114.554 0.023 0.000 2.934 102 T HA 0.044 4.393 4.350 -0.002 0.000 0.306 102 T C -1.549 173.162 174.700 0.020 0.000 1.042 102 T CA -1.178 60.935 62.100 0.022 0.000 1.145 102 T CB 0.737 69.619 68.868 0.024 0.000 0.982 102 T HN 0.047 nan 8.240 nan 0.000 0.544 103 P HA 0.194 nan 4.420 nan 0.000 0.255 103 P C -0.035 177.275 177.300 0.016 0.000 1.248 103 P CA 0.115 63.223 63.100 0.014 0.000 0.807 103 P CB 0.222 31.928 31.700 0.010 0.000 1.150 104 L N 0.742 121.976 121.223 0.018 0.000 2.292 104 L HA 0.322 4.661 4.340 -0.002 0.000 0.284 104 L C 0.911 177.808 176.870 0.045 0.000 1.065 104 L CA -0.851 54.007 54.840 0.030 0.000 0.806 104 L CB 0.938 43.011 42.059 0.024 0.000 1.175 104 L HN -0.134 nan 8.230 nan 0.000 0.431 105 K N 2.129 122.559 120.400 0.050 0.000 2.448 105 K HA 0.031 4.350 4.320 -0.002 0.000 0.278 105 K C 0.329 176.972 176.600 0.072 0.000 1.009 105 K CA -0.150 56.165 56.287 0.047 0.000 0.995 105 K CB 0.795 33.313 32.500 0.030 0.000 0.917 105 K HN 0.570 nan 8.250 nan 0.000 0.481 106 S N 3.465 119.203 115.700 0.063 0.000 2.626 106 S HA -0.150 4.319 4.470 -0.002 0.000 0.303 106 S C -0.642 174.019 174.600 0.103 0.000 1.256 106 S CA -0.135 58.116 58.200 0.086 0.000 1.069 106 S CB -0.111 63.124 63.200 0.058 0.000 0.807 106 S HN 0.453 nan 8.310 nan 0.000 0.500 107 Y N 7.523 127.845 120.300 0.037 0.000 2.442 107 Y HA 0.305 4.854 4.550 -0.002 0.000 0.330 107 Y C -1.609 174.315 175.900 0.040 0.000 1.129 107 Y CA -1.830 56.297 58.100 0.045 0.000 1.365 107 Y CB 0.513 39.011 38.460 0.065 0.000 1.233 107 Y HN 0.533 nan 8.280 nan 0.000 0.529 108 P HA -0.014 nan 4.420 nan 0.000 0.267 108 P C -0.005 177.267 177.300 -0.047 0.000 1.205 108 P CA 0.423 63.388 63.100 -0.225 0.000 0.765 108 P CB 0.913 32.406 31.700 -0.346 0.000 0.828 109 L N 1.935 123.174 121.223 0.026 0.000 2.592 109 L HA 0.037 4.376 4.340 -0.002 0.000 0.227 109 L C 1.082 177.965 176.870 0.022 0.000 1.127 109 L CA 0.568 55.461 54.840 0.087 0.000 0.884 109 L CB -0.369 41.747 42.059 0.095 0.000 1.065 109 L HN 0.379 nan 8.230 nan 0.000 0.457 110 D N 0.372 120.739 120.400 -0.054 0.000 2.501 110 D HA 0.119 4.758 4.640 -0.002 0.000 0.224 110 D C 0.435 176.605 176.300 -0.217 0.000 1.202 110 D CA -0.238 53.717 54.000 -0.075 0.000 0.829 110 D CB -0.170 40.624 40.800 -0.010 0.000 1.023 110 D HN 0.337 nan 8.370 nan 0.000 0.499 111 I N -2.945 117.404 120.570 -0.367 0.000 2.607 111 I HA 0.495 4.664 4.170 -0.002 0.000 0.305 111 I C 0.217 175.940 176.117 -0.658 0.000 0.995 111 I CA -0.773 60.265 61.300 -0.436 0.000 1.148 111 I CB 1.761 39.485 38.000 -0.460 0.000 1.323 111 I HN -0.237 nan 8.210 nan 0.000 0.461 112 H N 1.916 120.991 119.070 0.009 0.000 2.998 112 H HA 0.169 4.724 4.556 -0.002 0.000 0.223 112 H C 0.032 175.490 175.328 0.217 0.000 0.906 112 H CA -0.200 55.966 56.048 0.197 0.000 1.014 112 H CB 0.182 30.013 29.762 0.115 0.000 1.389 112 H HN 0.705 nan 8.280 nan 0.000 0.467 113 N N 1.812 120.627 118.700 0.192 0.000 2.412 113 N HA -0.057 4.682 4.740 -0.002 0.000 0.258 113 N C 1.460 177.095 175.510 0.210 0.000 1.236 113 N CA 0.041 53.185 53.050 0.157 0.000 0.882 113 N CB 1.137 39.670 38.487 0.077 0.000 1.066 113 N HN -0.149 nan 8.380 nan 0.000 0.465 114 V N 2.581 122.623 119.914 0.213 0.000 2.317 114 V HA -0.308 3.811 4.120 -0.002 0.000 0.251 114 V C 2.213 178.400 176.094 0.156 0.000 1.065 114 V CA 1.668 64.095 62.300 0.211 0.000 1.049 114 V CB -0.595 31.320 31.823 0.154 0.000 0.651 114 V HN 0.762 nan 8.190 nan 0.000 0.450 115 Q N -0.583 119.276 119.800 0.098 0.000 2.124 115 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 115 Q C 2.058 178.090 176.000 0.053 0.000 0.977 115 Q CA 1.584 57.425 55.803 0.062 0.000 0.850 115 Q CB -0.528 28.233 28.738 0.039 0.000 0.901 115 Q HN 0.660 nan 8.270 nan 0.000 0.429 116 D N -0.384 120.034 120.400 0.029 0.000 2.117 116 D HA -0.117 4.522 4.640 -0.002 0.000 0.198 116 D C 1.870 178.151 176.300 -0.032 0.000 0.982 116 D CA 1.058 55.032 54.000 -0.043 0.000 0.828 116 D CB -0.290 40.434 40.800 -0.127 0.000 0.967 116 D HN 0.438 nan 8.370 nan 0.000 0.464 117 H N 0.109 119.226 119.070 0.079 0.000 2.353 117 H HA 0.025 4.580 4.556 -0.002 0.000 0.300 117 H C 2.261 177.669 175.328 0.135 0.000 1.090 117 H CA 0.719 56.858 56.048 0.151 0.000 1.327 117 H CB -0.028 29.834 29.762 0.167 0.000 1.383 117 H HN 0.033 nan 8.280 nan 0.000 0.508 118 L N 0.403 121.742 121.223 0.194 0.000 2.042 118 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 118 L C 2.162 179.091 176.870 0.099 0.000 1.076 118 L CA 1.456 56.362 54.840 0.111 0.000 0.749 118 L CB -0.257 41.839 42.059 0.062 0.000 0.893 118 L HN 0.285 nan 8.230 nan 0.000 0.432 119 K N -0.573 119.875 120.400 0.081 0.000 2.057 119 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 119 K C 2.078 178.727 176.600 0.082 0.000 1.050 119 K CA 0.917 57.242 56.287 0.062 0.000 0.935 119 K CB -0.037 32.481 32.500 0.029 0.000 0.715 119 K HN 0.193 nan 8.250 nan 0.000 0.439 120 E N 1.098 121.352 120.200 0.089 0.000 2.077 120 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 120 E C 2.131 178.896 176.600 0.275 0.000 0.989 120 E CA 1.013 57.480 56.400 0.111 0.000 0.800 120 E CB -0.166 29.515 29.700 -0.031 0.000 0.746 120 E HN 0.298 nan 8.360 nan 0.000 0.452 121 L N 0.438 121.854 121.223 0.322 0.000 2.056 121 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 121 L C 2.561 179.595 176.870 0.275 0.000 1.078 121 L CA 1.025 56.062 54.840 0.328 0.000 0.749 121 L CB -0.505 41.676 42.059 0.203 0.000 0.901 121 L HN 0.055 nan 8.230 nan 0.000 0.433 122 A N 0.008 122.925 122.820 0.162 0.000 1.908 122 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 122 A C 1.907 179.586 177.584 0.160 0.000 1.181 122 A CA 2.153 54.272 52.037 0.136 0.000 0.627 122 A CB -0.570 18.485 19.000 0.093 0.000 0.818 122 A HN 0.357 nan 8.150 nan 0.000 0.445 123 D N -0.617 119.866 120.400 0.138 0.000 2.097 123 D HA -0.117 4.522 4.640 -0.002 0.000 0.195 123 D C 2.241 178.613 176.300 0.120 0.000 0.989 123 D CA 1.293 55.358 54.000 0.108 0.000 0.827 123 D CB -0.309 40.540 40.800 0.081 0.000 0.966 123 D HN 0.476 nan 8.370 nan 0.000 0.456 124 R N -0.778 119.820 120.500 0.164 0.000 2.090 124 R HA -0.059 4.280 4.340 -0.002 0.000 0.228 124 R C 2.294 178.642 176.300 0.080 0.000 1.110 124 R CA 0.593 56.766 56.100 0.122 0.000 0.973 124 R CB -0.307 30.083 30.300 0.151 0.000 0.869 124 R HN 0.247 nan 8.270 nan 0.000 0.440 125 Y N 0.733 121.044 120.300 0.018 0.000 2.274 125 Y HA -0.171 4.378 4.550 -0.002 0.000 0.290 125 Y C 2.451 178.333 175.900 -0.029 0.000 1.145 125 Y CA 1.328 59.418 58.100 -0.017 0.000 1.203 125 Y CB -0.301 38.176 38.460 0.028 0.000 0.984 125 Y HN 0.118 nan 8.280 nan 0.000 0.533 126 A N -0.116 122.793 122.820 0.148 0.000 1.930 126 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 126 A C 2.186 179.785 177.584 0.025 0.000 1.175 126 A CA 1.395 53.478 52.037 0.076 0.000 0.627 126 A CB -0.742 18.304 19.000 0.077 0.000 0.815 126 A HN 0.354 nan 8.150 nan 0.000 0.443 127 I N 0.019 120.599 120.570 0.016 0.000 2.163 127 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 127 I C 2.501 178.593 176.117 -0.040 0.000 1.085 127 I CA 1.420 62.716 61.300 -0.007 0.000 1.347 127 I CB -1.197 36.800 38.000 -0.005 0.000 1.044 127 I HN 0.158 nan 8.210 nan 0.000 0.408 128 V N 1.221 121.077 119.914 -0.097 0.000 2.307 128 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 128 V C 2.827 178.841 176.094 -0.132 0.000 1.045 128 V CA 1.712 63.911 62.300 -0.169 0.000 1.024 128 V CB -1.136 30.450 31.823 -0.395 0.000 0.651 128 V HN 0.444 nan 8.190 nan 0.000 0.449 129 A N 0.741 123.494 122.820 -0.113 0.000 1.865 129 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 129 A C 2.056 179.616 177.584 -0.041 0.000 1.191 129 A CA 2.244 54.236 52.037 -0.075 0.000 0.623 129 A CB -0.753 18.227 19.000 -0.033 0.000 0.826 129 A HN 0.589 nan 8.150 nan 0.000 0.444 130 N N -0.104 118.582 118.700 -0.023 0.000 2.244 130 N HA -0.133 4.606 4.740 -0.002 0.000 0.183 130 N C 1.419 176.921 175.510 -0.012 0.000 1.016 130 N CA 1.633 54.675 53.050 -0.014 0.000 0.866 130 N CB -0.473 38.012 38.487 -0.004 0.000 0.980 130 N HN 0.712 nan 8.380 nan 0.000 0.430 131 D N 0.154 120.548 120.400 -0.011 0.000 2.103 131 D HA -0.057 4.582 4.640 -0.002 0.000 0.199 131 D C 1.842 178.148 176.300 0.010 0.000 0.978 131 D CA 0.413 54.414 54.000 0.001 0.000 0.829 131 D CB 0.004 40.807 40.800 0.006 0.000 0.981 131 D HN -0.059 nan 8.370 nan 0.000 0.464 132 V N 0.237 120.165 119.914 0.024 0.000 2.626 132 V HA -0.113 4.006 4.120 -0.002 0.000 0.252 132 V C 2.380 178.474 176.094 -0.000 0.000 1.067 132 V CA 1.621 63.947 62.300 0.042 0.000 1.081 132 V CB -0.464 31.437 31.823 0.130 0.000 0.686 132 V HN 0.185 nan 8.190 nan 0.000 0.468 133 R N -0.222 120.268 120.500 -0.017 0.000 2.092 133 R HA -0.164 4.175 4.340 -0.002 0.000 0.231 133 R C 2.460 178.746 176.300 -0.024 0.000 1.119 133 R CA 1.814 57.896 56.100 -0.030 0.000 0.970 133 R CB -0.225 30.053 30.300 -0.037 0.000 0.864 133 R HN 0.492 nan 8.270 nan 0.000 0.440 134 K N -0.091 120.299 120.400 -0.016 0.000 2.062 134 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 134 K C 1.871 178.462 176.600 -0.014 0.000 1.051 134 K CA 1.193 57.472 56.287 -0.014 0.000 0.941 134 K CB -0.091 32.404 32.500 -0.009 0.000 0.719 134 K HN 0.183 nan 8.250 nan 0.000 0.440 135 A N 1.627 124.441 122.820 -0.011 0.000 1.978 135 A HA -0.163 4.155 4.320 -0.002 0.000 0.220 135 A C 2.013 179.583 177.584 -0.022 0.000 1.170 135 A CA 1.438 53.467 52.037 -0.013 0.000 0.636 135 A CB -0.615 18.381 19.000 -0.007 0.000 0.810 135 A HN 0.361 nan 8.150 nan 0.000 0.448 136 I N -0.331 120.223 120.570 -0.026 0.000 2.127 136 I HA -0.254 3.915 4.170 -0.002 0.000 0.241 136 I C 2.665 178.765 176.117 -0.028 0.000 1.075 136 I CA 1.372 62.653 61.300 -0.032 0.000 1.334 136 I CB -0.735 37.242 38.000 -0.038 0.000 1.040 136 I HN 0.391 nan 8.210 nan 0.000 0.405 137 G N 0.034 108.819 108.800 -0.024 0.000 2.470 137 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.220 137 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.220 137 G C 1.457 176.345 174.900 -0.019 0.000 1.121 137 G CA 0.482 45.569 45.100 -0.021 0.000 0.766 137 G HN 0.470 nan 8.290 nan 0.000 0.553 138 E N -0.027 120.162 120.200 -0.018 0.000 2.452 138 E HA 0.301 4.650 4.350 -0.002 0.000 0.197 138 E C 1.236 177.825 176.600 -0.018 0.000 1.022 138 E CA -0.128 56.262 56.400 -0.016 0.000 0.890 138 E CB 0.437 30.129 29.700 -0.014 0.000 0.918 138 E HN 0.302 nan 8.360 nan 0.000 0.496 139 A N 1.995 124.802 122.820 -0.022 0.000 2.444 139 A HA 0.043 4.362 4.320 -0.002 0.000 0.287 139 A C 0.952 178.523 177.584 -0.023 0.000 1.195 139 A CA -0.176 51.846 52.037 -0.024 0.000 0.858 139 A CB 0.201 19.183 19.000 -0.030 0.000 1.117 139 A HN -0.077 nan 8.150 nan 0.000 0.521 140 K N 1.586 121.974 120.400 -0.021 0.000 2.155 140 K HA -0.086 4.233 4.320 -0.002 0.000 0.203 140 K C 0.236 176.823 176.600 -0.021 0.000 1.052 140 K CA 0.787 57.063 56.287 -0.019 0.000 0.948 140 K CB -0.288 32.202 32.500 -0.017 0.000 0.728 140 K HN 0.851 nan 8.250 nan 0.000 0.448 141 D N 1.793 122.179 120.400 -0.024 0.000 2.358 141 D HA -0.018 4.621 4.640 -0.002 0.000 0.258 141 D C 0.447 176.731 176.300 -0.027 0.000 1.223 141 D CA 0.023 54.008 54.000 -0.025 0.000 0.886 141 D CB 0.665 41.448 40.800 -0.028 0.000 1.120 141 D HN -0.071 nan 8.370 nan 0.000 0.482 142 D N 3.181 123.566 120.400 -0.025 0.000 2.116 142 D HA -0.177 4.462 4.640 -0.002 0.000 0.193 142 D C 1.110 177.393 176.300 -0.028 0.000 0.998 142 D CA 1.052 55.037 54.000 -0.025 0.000 0.836 142 D CB 0.024 40.810 40.800 -0.022 0.000 0.951 142 D HN 0.546 nan 8.370 nan 0.000 0.449 143 D N -0.029 120.354 120.400 -0.028 0.000 2.123 143 D HA -0.101 4.538 4.640 -0.002 0.000 0.196 143 D C 2.032 178.312 176.300 -0.035 0.000 0.992 143 D CA 1.181 55.163 54.000 -0.030 0.000 0.833 143 D CB -0.548 40.234 40.800 -0.030 0.000 0.954 143 D HN 0.172 nan 8.370 nan 0.000 0.455 144 T N 0.572 115.104 114.554 -0.037 0.000 2.746 144 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 144 T C 2.016 176.688 174.700 -0.046 0.000 1.039 144 T CA 1.476 63.549 62.100 -0.045 0.000 1.142 144 T CB -0.312 68.530 68.868 -0.043 0.000 0.866 144 T HN 0.202 nan 8.240 nan 0.000 0.444 145 A N 1.459 124.255 122.820 -0.040 0.000 1.940 145 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 145 A C 2.067 179.625 177.584 -0.042 0.000 1.176 145 A CA 2.175 54.188 52.037 -0.040 0.000 0.631 145 A CB -0.824 18.156 19.000 -0.033 0.000 0.814 145 A HN 0.550 nan 8.150 nan 0.000 0.446 146 D N -0.323 120.054 120.400 -0.038 0.000 2.097 146 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 146 D C 1.740 178.018 176.300 -0.038 0.000 0.984 146 D CA 1.364 55.344 54.000 -0.035 0.000 0.826 146 D CB -0.199 40.584 40.800 -0.028 0.000 0.973 146 D HN 0.476 nan 8.370 nan 0.000 0.460 147 I N 0.096 120.642 120.570 -0.041 0.000 2.163 147 I HA -0.264 3.905 4.170 -0.002 0.000 0.243 147 I C 2.270 178.342 176.117 -0.075 0.000 1.085 147 I CA 0.831 62.105 61.300 -0.043 0.000 1.347 147 I CB -0.245 37.722 38.000 -0.055 0.000 1.044 147 I HN 0.147 nan 8.210 nan 0.000 0.408 148 L N -0.207 120.964 121.223 -0.087 0.000 2.131 148 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 148 L C 2.555 179.366 176.870 -0.098 0.000 1.092 148 L CA 1.300 56.078 54.840 -0.103 0.000 0.759 148 L CB -0.961 41.053 42.059 -0.076 0.000 0.903 148 L HN 0.250 nan 8.230 nan 0.000 0.435 149 T N -0.048 114.459 114.554 -0.078 0.000 2.777 149 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 149 T C 2.079 176.721 174.700 -0.095 0.000 1.040 149 T CA 1.291 63.345 62.100 -0.077 0.000 1.141 149 T CB -0.190 68.644 68.868 -0.056 0.000 0.868 149 T HN 0.442 nan 8.240 nan 0.000 0.444 150 A N 1.470 124.244 122.820 -0.077 0.000 1.902 150 A HA 0.160 4.479 4.320 -0.002 0.000 0.217 150 A C 2.635 180.094 177.584 -0.207 0.000 1.181 150 A CA 1.823 53.830 52.037 -0.050 0.000 0.623 150 A CB -1.091 17.945 19.000 0.060 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 A N -0.799 121.784 122.820 -0.396 0.000 1.898 151 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 151 A C 2.500 179.871 177.584 -0.355 0.000 1.181 151 A CA 2.171 53.758 52.037 -0.750 0.000 0.620 151 A CB -0.960 17.745 19.000 -0.491 0.000 0.819 151 A HN 0.614 nan 8.150 nan 0.000 0.442 152 S N -0.631 114.950 115.700 -0.199 0.000 2.382 152 S HA -0.182 4.287 4.470 -0.002 0.000 0.228 152 S C 2.170 176.649 174.600 -0.203 0.000 1.027 152 S CA 1.406 59.515 58.200 -0.152 0.000 0.991 152 S CB -0.362 62.778 63.200 -0.099 0.000 0.823 152 S HN 0.597 nan 8.310 nan 0.000 0.469 153 R N 0.509 120.889 120.500 -0.201 0.000 2.091 153 R HA -0.070 4.269 4.340 -0.002 0.000 0.238 153 R C 1.965 178.074 176.300 -0.318 0.000 1.136 153 R CA 1.742 57.720 56.100 -0.204 0.000 0.959 153 R CB -0.378 29.834 30.300 -0.146 0.000 0.856 153 R HN 0.432 nan 8.270 nan 0.000 0.437 154 D N 0.240 120.384 120.400 -0.427 0.000 2.103 154 D HA -0.098 4.541 4.640 -0.002 0.000 0.199 154 D C 1.929 177.512 176.300 -1.196 0.000 0.978 154 D CA 0.729 54.228 54.000 -0.835 0.000 0.829 154 D CB -0.057 40.330 40.800 -0.689 0.000 0.981 154 D HN 0.027 nan 8.370 nan 0.000 0.464 155 L N 1.144 121.959 121.223 -0.680 0.000 2.042 155 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 155 L C 1.691 178.413 176.870 -0.246 0.000 1.076 155 L CA 1.660 56.258 54.840 -0.404 0.000 0.749 155 L CB -0.846 41.063 42.059 -0.249 0.000 0.893 155 L HN 0.021 nan 8.230 nan 0.000 0.432 156 D N -0.590 119.671 120.400 -0.232 0.000 2.144 156 D HA -0.176 4.463 4.640 -0.002 0.000 0.200 156 D C 2.181 178.439 176.300 -0.071 0.000 0.978 156 D CA 0.892 54.823 54.000 -0.115 0.000 0.833 156 D CB 0.080 40.807 40.800 -0.122 0.000 0.961 156 D HN 0.270 nan 8.370 nan 0.000 0.470 157 K N -0.217 120.061 120.400 -0.202 0.000 2.062 157 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 157 K C 1.805 178.376 176.600 -0.048 0.000 1.051 157 K CA 0.766 56.996 56.287 -0.095 0.000 0.941 157 K CB -0.071 32.274 32.500 -0.259 0.000 0.719 157 K HN -0.049 nan 8.250 nan 0.000 0.440 158 F N 1.401 121.131 119.950 -0.367 0.000 2.146 158 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 158 F C 2.192 177.841 175.800 -0.251 0.000 1.096 158 F CA 0.481 58.079 58.000 -0.669 0.000 1.275 158 F CB -1.208 37.187 39.000 -1.008 0.000 1.008 158 F HN 0.074 nan 8.300 nan 0.000 0.480 159 L N -0.444 120.851 121.223 0.121 0.000 2.042 159 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 159 L C 2.258 179.256 176.870 0.213 0.000 1.076 159 L CA 1.737 56.661 54.840 0.141 0.000 0.749 159 L CB -1.209 40.940 42.059 0.151 0.000 0.893 159 L HN 0.304 nan 8.230 nan 0.000 0.432 160 W N -0.314 121.025 121.300 0.064 0.000 2.335 160 W HA -0.260 4.399 4.660 -0.002 0.000 0.311 160 W C 2.239 178.923 176.519 0.275 0.000 1.213 160 W CA 1.577 58.994 57.345 0.119 0.000 1.274 160 W CB -0.810 28.691 29.460 0.068 0.000 1.148 160 W HN 0.172 nan 8.180 nan 0.000 0.498 161 F N 0.648 120.498 119.950 -0.167 0.000 2.126 161 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 161 F C 2.361 178.078 175.800 -0.139 0.000 1.096 161 F CA 1.425 59.252 58.000 -0.289 0.000 1.255 161 F CB -1.367 37.666 39.000 0.055 0.000 0.997 161 F HN -0.092 nan 8.300 nan 0.000 0.479 162 I N -0.295 120.372 120.570 0.162 0.000 2.202 162 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 162 I C 2.234 178.363 176.117 0.020 0.000 1.091 162 I CA 1.366 62.695 61.300 0.048 0.000 1.368 162 I CB -0.487 37.504 38.000 -0.015 0.000 1.058 162 I HN 0.111 nan 8.210 nan 0.000 0.410 163 E N 0.037 120.270 120.200 0.055 0.000 2.110 163 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 163 E C 2.264 178.879 176.600 0.024 0.000 0.988 163 E CA 1.399 57.835 56.400 0.060 0.000 0.804 163 E CB -0.209 29.560 29.700 0.116 0.000 0.745 163 E HN 0.534 nan 8.360 nan 0.000 0.458 164 C N 1.403 120.683 119.300 -0.034 0.000 2.437 164 C HA -0.023 4.436 4.460 -0.002 0.000 0.283 164 C C 1.971 176.902 174.990 -0.097 0.000 1.424 164 C CA 0.252 59.218 59.018 -0.086 0.000 1.782 164 C CB -1.003 26.586 27.740 -0.251 0.000 1.833 164 C HN 0.399 nan 8.230 nan 0.000 0.532 165 N N 0.551 119.193 118.700 -0.097 0.000 2.353 165 N HA 0.198 4.937 4.740 -0.002 0.000 0.185 165 N C 0.206 175.692 175.510 -0.039 0.000 1.098 165 N CA 0.360 53.356 53.050 -0.090 0.000 0.872 165 N CB 0.201 38.620 38.487 -0.113 0.000 0.970 165 N HN 0.509 nan 8.380 nan 0.000 0.467 166 I N 1.935 122.496 120.570 -0.015 0.000 2.416 166 I HA 0.026 4.195 4.170 -0.002 0.000 0.288 166 I C 0.870 176.990 176.117 0.006 0.000 1.051 166 I CA -0.175 61.129 61.300 0.006 0.000 1.375 166 I CB 0.820 38.833 38.000 0.021 0.000 1.407 166 I HN -0.089 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.204 120.200 0.007 0.000 2.725 167 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 167 E CA 0.000 56.404 56.400 0.007 0.000 0.976 167 E CB 0.000 29.704 29.700 0.007 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440