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 2epf_1_C DATA FIRST_RESID 4 DATA SEQUENCE NYQKEIVDKH NALRRSVKPT ARNMLQMKWN SHAAQNAKRW ADRcTFAHSP DATA SEQUENCE PNTRTVGKLR cGENIFMSSQ PFPWSGVVQA WYDEIKNFVY GIGAKPPGSV DATA SEQUENCE IGHYTQVVWY KSHLIGcASA KcSSSKYLYV cQYcPAGNIR GSIATPYKSG DATA SEQUENCE PPcADcPSAc VNRLcTNPcN YNNDFSNcKS LAKKSKcQTE WIKKKcPASc DATA SEQUENCE FcHNKII 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.496 175.510 -0.024 0.000 1.280 4 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 4 N CB 0.000 38.410 38.487 -0.128 0.000 1.341 5 Y N 2.487 122.735 120.300 -0.086 0.000 2.263 5 Y HA 0.050 4.599 4.550 -0.000 0.000 0.292 5 Y C 1.989 177.706 175.900 -0.305 0.000 1.130 5 Y CA 1.275 59.336 58.100 -0.065 0.000 1.179 5 Y CB -0.364 38.153 38.460 0.095 0.000 0.998 5 Y HN 0.531 nan 8.280 nan 0.000 0.532 6 Q N 1.168 120.204 119.800 -1.273 0.000 2.050 6 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 6 Q C 2.255 177.823 176.000 -0.719 0.000 0.980 6 Q CA 1.893 56.750 55.803 -1.576 0.000 0.840 6 Q CB -0.285 27.162 28.738 -2.151 0.000 0.898 6 Q HN 0.581 nan 8.270 nan 0.000 0.424 7 K N 1.186 121.298 120.400 -0.480 0.000 2.103 7 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 7 K C 2.043 178.576 176.600 -0.111 0.000 1.048 7 K CA 1.432 57.584 56.287 -0.225 0.000 0.930 7 K CB 0.024 32.423 32.500 -0.168 0.000 0.716 7 K HN 0.190 nan 8.250 nan 0.000 0.444 8 E N 0.518 120.665 120.200 -0.089 0.000 2.077 8 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 8 E C 1.972 178.609 176.600 0.061 0.000 0.989 8 E CA 1.272 57.683 56.400 0.018 0.000 0.800 8 E CB -0.058 29.700 29.700 0.097 0.000 0.746 8 E HN 0.373 nan 8.360 nan 0.000 0.452 9 I N 0.415 120.998 120.570 0.022 0.000 2.179 9 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 9 I C 2.436 178.727 176.117 0.289 0.000 1.088 9 I CA 0.723 62.112 61.300 0.149 0.000 1.357 9 I CB -0.198 37.825 38.000 0.038 0.000 1.051 9 I HN 0.036 nan 8.210 nan 0.000 0.409 10 V N 0.704 120.717 119.914 0.164 0.000 2.358 10 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 10 V C 2.051 178.230 176.094 0.142 0.000 1.047 10 V CA 1.952 64.346 62.300 0.157 0.000 1.035 10 V CB -0.653 31.233 31.823 0.105 0.000 0.658 10 V HN 0.377 nan 8.190 nan 0.000 0.452 11 D N -0.109 120.341 120.400 0.085 0.000 2.117 11 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 11 D C 2.156 178.497 176.300 0.069 0.000 0.987 11 D CA 1.290 55.326 54.000 0.060 0.000 0.829 11 D CB -0.203 40.612 40.800 0.026 0.000 0.961 11 D HN 0.283 nan 8.370 nan 0.000 0.460 12 K N 0.213 120.663 120.400 0.082 0.000 2.026 12 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 12 K C 1.921 178.535 176.600 0.023 0.000 1.048 12 K CA 1.443 57.749 56.287 0.033 0.000 0.929 12 K CB -0.539 31.973 32.500 0.020 0.000 0.713 12 K HN 0.222 nan 8.250 nan 0.000 0.439 13 H N 0.102 119.230 119.070 0.097 0.000 2.290 13 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 13 H C 1.813 177.187 175.328 0.078 0.000 1.087 13 H CA 2.139 58.263 56.048 0.127 0.000 1.291 13 H CB -0.194 29.671 29.762 0.172 0.000 1.369 13 H HN 0.285 nan 8.280 nan 0.000 0.492 14 N N 0.223 119.040 118.700 0.194 0.000 2.149 14 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 14 N C 1.963 177.502 175.510 0.048 0.000 1.019 14 N CA 1.104 54.217 53.050 0.105 0.000 0.857 14 N CB -0.458 38.078 38.487 0.081 0.000 0.997 14 N HN 0.422 nan 8.380 nan 0.000 0.426 15 A N 1.035 123.870 122.820 0.026 0.000 1.902 15 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 15 A C 2.376 179.925 177.584 -0.058 0.000 1.181 15 A CA 0.940 52.966 52.037 -0.018 0.000 0.623 15 A CB -0.619 18.363 19.000 -0.030 0.000 0.818 15 A HN 0.218 nan 8.150 nan 0.000 0.443 16 L N -1.482 119.690 121.223 -0.085 0.000 2.109 16 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 16 L C 2.810 179.657 176.870 -0.039 0.000 1.086 16 L CA 1.083 55.813 54.840 -0.183 0.000 0.760 16 L CB -0.422 41.443 42.059 -0.324 0.000 0.910 16 L HN 0.308 nan 8.230 nan 0.000 0.437 17 R N 0.468 120.985 120.500 0.029 0.000 2.096 17 R HA -0.160 4.179 4.340 -0.000 0.000 0.235 17 R C 2.302 178.579 176.300 -0.038 0.000 1.127 17 R CA 1.557 57.675 56.100 0.029 0.000 0.968 17 R CB -0.277 30.065 30.300 0.071 0.000 0.861 17 R HN 0.433 nan 8.270 nan 0.000 0.440 18 R N -0.425 120.059 120.500 -0.027 0.000 2.299 18 R HA 0.137 4.477 4.340 -0.000 0.000 0.197 18 R C 0.759 177.032 176.300 -0.045 0.000 0.971 18 R CA 1.087 57.163 56.100 -0.041 0.000 1.030 18 R CB 0.335 30.622 30.300 -0.021 0.000 0.932 18 R HN -0.072 nan 8.270 nan 0.000 0.477 19 S N 0.958 116.637 115.700 -0.036 0.000 2.554 19 S HA 0.122 4.592 4.470 -0.000 0.000 0.226 19 S C 0.577 175.187 174.600 0.017 0.000 0.980 19 S CA -0.153 58.036 58.200 -0.017 0.000 0.939 19 S CB 0.749 63.933 63.200 -0.026 0.000 0.832 19 S HN 0.319 nan 8.310 nan 0.000 0.486 20 V N 1.039 120.953 119.914 0.000 0.000 2.763 20 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 20 V C -0.225 175.902 176.094 0.054 0.000 1.059 20 V CA -0.216 62.123 62.300 0.064 0.000 1.138 20 V CB 0.340 32.095 31.823 -0.113 0.000 0.940 20 V HN 0.051 nan 8.190 nan 0.000 0.489 21 K N 5.073 125.569 120.400 0.160 0.000 2.463 21 K HA 0.551 4.871 4.320 -0.000 0.000 0.255 21 K C -2.472 174.234 176.600 0.176 0.000 0.942 21 K CA -1.352 55.009 56.287 0.123 0.000 0.814 21 K CB 2.080 34.641 32.500 0.102 0.000 1.122 21 K HN 0.773 nan 8.250 nan 0.000 0.425 22 P HA 0.072 nan 4.420 nan 0.000 0.274 22 P C -0.214 177.091 177.300 0.009 0.000 1.246 22 P CA -0.274 62.825 63.100 -0.002 0.000 0.795 22 P CB 0.181 31.808 31.700 -0.121 0.000 1.006 23 T N -1.698 112.838 114.554 -0.030 0.000 2.906 23 T HA 0.391 4.741 4.350 -0.000 0.000 0.320 23 T C 0.336 174.980 174.700 -0.094 0.000 1.088 23 T CA -0.588 61.467 62.100 -0.075 0.000 1.120 23 T CB 0.001 68.840 68.868 -0.048 0.000 1.000 23 T HN 0.610 nan 8.240 nan 0.000 0.550 24 A N 1.987 124.687 122.820 -0.200 0.000 2.304 24 A HA 0.555 4.875 4.320 -0.000 0.000 0.323 24 A C 1.230 178.776 177.584 -0.063 0.000 1.195 24 A CA -1.187 50.749 52.037 -0.167 0.000 0.826 24 A CB 0.835 19.564 19.000 -0.451 0.000 1.184 24 A HN 0.985 nan 8.150 nan 0.000 0.496 25 R N 1.396 121.892 120.500 -0.006 0.000 2.254 25 R HA 0.036 4.375 4.340 -0.000 0.000 0.195 25 R C 0.079 176.380 176.300 0.002 0.000 0.957 25 R CA 0.987 57.083 56.100 -0.006 0.000 1.024 25 R CB 0.079 30.378 30.300 -0.001 0.000 0.952 25 R HN 0.606 nan 8.270 nan 0.000 0.484 26 N N 0.435 119.142 118.700 0.013 0.000 2.305 26 N HA 0.056 4.796 4.740 -0.000 0.000 0.248 26 N C -0.588 175.000 175.510 0.131 0.000 1.290 26 N CA -0.534 52.550 53.050 0.057 0.000 0.873 26 N CB 0.385 38.884 38.487 0.019 0.000 1.261 26 N HN 0.052 nan 8.380 nan 0.000 0.504 27 M N 1.714 121.350 119.600 0.061 0.000 2.220 27 M HA 0.322 4.802 4.480 -0.000 0.000 0.343 27 M C -0.680 175.656 176.300 0.060 0.000 1.470 27 M CA -0.286 55.051 55.300 0.062 0.000 1.161 27 M CB 0.251 32.822 32.600 -0.048 0.000 1.737 27 M HN 0.108 nan 8.290 nan 0.000 0.464 28 L N 3.760 125.033 121.223 0.084 0.000 2.452 28 L HA 0.223 4.563 4.340 -0.000 0.000 0.267 28 L C 0.483 177.395 176.870 0.070 0.000 1.188 28 L CA -0.177 54.700 54.840 0.063 0.000 0.821 28 L CB 0.761 42.858 42.059 0.065 0.000 1.102 28 L HN 0.619 nan 8.230 nan 0.000 0.470 29 Q N 2.694 122.526 119.800 0.054 0.000 2.288 29 Q HA 0.298 4.637 4.340 -0.000 0.000 0.258 29 Q C -0.726 175.325 176.000 0.085 0.000 0.957 29 Q CA -0.401 55.438 55.803 0.060 0.000 0.919 29 Q CB 1.037 29.797 28.738 0.037 0.000 1.185 29 Q HN 0.522 nan 8.270 nan 0.000 0.408 30 M N 3.801 123.453 119.600 0.087 0.000 2.250 30 M HA 0.243 4.723 4.480 -0.000 0.000 0.344 30 M C -0.453 175.884 176.300 0.063 0.000 1.150 30 M CA 0.248 55.591 55.300 0.071 0.000 1.147 30 M CB 0.886 33.508 32.600 0.036 0.000 1.498 30 M HN 0.536 nan 8.290 nan 0.000 0.461 31 K N 1.080 121.512 120.400 0.054 0.000 2.480 31 K HA 0.410 4.730 4.320 -0.000 0.000 0.258 31 K C -1.371 175.265 176.600 0.060 0.000 0.990 31 K CA -1.004 55.327 56.287 0.074 0.000 0.857 31 K CB 1.612 34.160 32.500 0.080 0.000 1.384 31 K HN 0.665 nan 8.250 nan 0.000 0.446 32 W N 2.982 124.222 121.300 -0.100 0.000 2.190 32 W HA 0.136 4.795 4.660 -0.000 0.000 0.330 32 W C -0.857 175.603 176.519 -0.098 0.000 1.299 32 W CA 0.360 57.627 57.345 -0.131 0.000 1.215 32 W CB 0.940 30.313 29.460 -0.145 0.000 1.147 32 W HN 0.725 nan 8.180 nan 0.000 0.563 33 N N 3.065 121.403 118.700 -0.603 0.000 2.399 33 N HA 0.064 4.804 4.740 -0.000 0.000 0.284 33 N C 0.069 175.292 175.510 -0.478 0.000 1.025 33 N CA -0.200 52.626 53.050 -0.374 0.000 0.885 33 N CB 1.899 40.208 38.487 -0.297 0.000 1.339 33 N HN 0.282 nan 8.380 nan 0.000 0.487 34 S N 1.644 117.289 115.700 -0.092 0.000 2.402 34 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 34 S C 1.495 176.120 174.600 0.042 0.000 1.021 34 S CA 0.643 58.879 58.200 0.061 0.000 0.974 34 S CB -0.366 62.932 63.200 0.164 0.000 0.800 34 S HN 0.619 nan 8.310 nan 0.000 0.484 35 H N 2.274 121.291 119.070 -0.089 0.000 2.290 35 H HA 0.015 4.570 4.556 -0.000 0.000 0.298 35 H C 2.274 177.532 175.328 -0.117 0.000 1.087 35 H CA 1.794 57.794 56.048 -0.079 0.000 1.291 35 H CB -0.855 28.859 29.762 -0.080 0.000 1.369 35 H HN 0.321 nan 8.280 nan 0.000 0.492 36 A N 1.047 123.800 122.820 -0.112 0.000 1.883 36 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 36 A C 2.780 180.244 177.584 -0.200 0.000 1.186 36 A CA 2.456 54.349 52.037 -0.241 0.000 0.624 36 A CB -1.328 17.444 19.000 -0.380 0.000 0.822 36 A HN 0.590 nan 8.150 nan 0.000 0.444 37 A N -0.875 121.780 122.820 -0.276 0.000 1.883 37 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 37 A C 2.139 179.765 177.584 0.071 0.000 1.186 37 A CA 1.904 53.867 52.037 -0.123 0.000 0.624 37 A CB -0.680 18.320 19.000 -0.000 0.000 0.822 37 A HN 0.667 nan 8.150 nan 0.000 0.444 38 Q N -0.575 119.281 119.800 0.093 0.000 2.096 38 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 38 Q C 1.994 178.068 176.000 0.124 0.000 0.982 38 Q CA 1.542 57.418 55.803 0.122 0.000 0.850 38 Q CB -0.217 28.589 28.738 0.114 0.000 0.901 38 Q HN 0.651 nan 8.270 nan 0.000 0.422 39 N N 0.434 119.200 118.700 0.110 0.000 2.084 39 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 39 N C 1.681 177.265 175.510 0.123 0.000 1.030 39 N CA 1.393 54.499 53.050 0.093 0.000 0.849 39 N CB -0.439 38.054 38.487 0.010 0.000 1.012 39 N HN 0.243 nan 8.380 nan 0.000 0.423 40 A N 1.220 124.099 122.820 0.098 0.000 1.917 40 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 40 A C 2.216 179.942 177.584 0.237 0.000 1.182 40 A CA 1.706 53.845 52.037 0.170 0.000 0.633 40 A CB -0.501 18.566 19.000 0.112 0.000 0.819 40 A HN 0.312 nan 8.150 nan 0.000 0.448 41 K N -0.608 119.909 120.400 0.194 0.000 2.057 41 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 41 K C 2.299 178.991 176.600 0.153 0.000 1.050 41 K CA 1.169 57.563 56.287 0.178 0.000 0.935 41 K CB -0.146 32.450 32.500 0.160 0.000 0.715 41 K HN 0.460 nan 8.250 nan 0.000 0.439 42 R N -0.389 120.209 120.500 0.163 0.000 2.091 42 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 42 R C 2.196 178.617 176.300 0.201 0.000 1.136 42 R CA 1.819 58.014 56.100 0.157 0.000 0.959 42 R CB -0.403 29.993 30.300 0.161 0.000 0.856 42 R HN 0.503 nan 8.270 nan 0.000 0.437 43 W N 0.908 122.246 121.300 0.064 0.000 2.443 43 W HA -0.022 4.637 4.660 -0.000 0.000 0.296 43 W C 1.938 178.504 176.519 0.079 0.000 1.202 43 W CA 1.078 58.463 57.345 0.067 0.000 1.312 43 W CB -0.058 29.446 29.460 0.072 0.000 1.120 43 W HN 0.134 nan 8.180 nan 0.000 0.536 44 A N 0.565 123.439 122.820 0.090 0.000 1.933 44 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 44 A C 1.541 179.068 177.584 -0.096 0.000 1.175 44 A CA 2.062 54.102 52.037 0.005 0.000 0.628 44 A CB -1.012 18.076 19.000 0.148 0.000 0.814 44 A HN 0.178 nan 8.150 nan 0.000 0.444 45 D N -0.775 119.591 120.400 -0.056 0.000 2.310 45 D HA -0.040 4.599 4.640 -0.000 0.000 0.212 45 D C 1.868 178.090 176.300 -0.129 0.000 0.965 45 D CA 0.707 54.666 54.000 -0.069 0.000 0.879 45 D CB -0.145 40.645 40.800 -0.017 0.000 0.921 45 D HN 0.384 nan 8.370 nan 0.000 0.510 46 R N -0.945 119.422 120.500 -0.222 0.000 2.297 46 R HA 0.126 4.465 4.340 -0.000 0.000 0.197 46 R C 0.647 176.765 176.300 -0.303 0.000 0.943 46 R CA 0.035 55.971 56.100 -0.274 0.000 1.038 46 R CB -0.042 30.046 30.300 -0.354 0.000 0.957 46 R HN -0.010 nan 8.270 nan 0.000 0.484 47 c N 1.021 119.445 118.600 -0.292 0.000 4.356 47 c HA -0.144 4.426 4.570 -0.000 0.000 0.296 47 c C -0.061 173.915 174.090 -0.190 0.000 1.424 47 c CA 0.741 56.944 56.329 -0.210 0.000 2.000 47 c CB -2.865 39.550 42.510 -0.158 0.000 1.262 47 c HN 0.412 nan 8.230 nan 0.000 0.789 48 T N 0.757 115.132 114.554 -0.298 0.000 2.770 48 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 48 T C -0.341 174.355 174.700 -0.007 0.000 0.988 48 T CA -0.177 61.825 62.100 -0.164 0.000 0.957 48 T CB 0.867 69.604 68.868 -0.219 0.000 0.930 48 T HN 0.188 nan 8.240 nan 0.000 0.443 49 F N 4.597 124.522 119.950 -0.042 0.000 2.566 49 F HA 0.568 5.095 4.527 -0.000 0.000 0.349 49 F C 0.297 176.151 175.800 0.090 0.000 1.245 49 F CA -0.920 57.094 58.000 0.024 0.000 1.169 49 F CB -1.161 37.838 39.000 -0.002 0.000 1.470 49 F HN 0.749 nan 8.300 nan 0.000 0.634 50 A N 3.858 126.643 122.820 -0.060 0.000 2.540 50 A HA 0.405 4.724 4.320 -0.000 0.000 0.291 50 A C -1.467 176.200 177.584 0.138 0.000 1.083 50 A CA -0.829 51.182 52.037 -0.042 0.000 0.650 50 A CB 0.873 19.972 19.000 0.165 0.000 1.292 50 A HN 0.496 nan 8.150 nan 0.000 0.435 51 H N 1.192 120.293 119.070 0.052 0.000 2.525 51 H HA 0.479 5.035 4.556 -0.000 0.000 0.339 51 H C 0.824 175.812 175.328 -0.565 0.000 1.109 51 H CA 0.850 56.808 56.048 -0.150 0.000 1.352 51 H CB 1.552 31.223 29.762 -0.151 0.000 1.461 51 H HN 0.822 nan 8.280 nan 0.000 0.533 52 S N 3.423 118.490 115.700 -1.055 0.000 2.592 52 S HA 0.248 4.717 4.470 -0.000 0.000 0.271 52 S C -2.601 171.601 174.600 -0.663 0.000 1.326 52 S CA -1.451 55.792 58.200 -1.594 0.000 1.024 52 S CB 0.892 63.117 63.200 -1.625 0.000 0.921 52 S HN 0.331 nan 8.310 nan 0.000 0.527 53 P HA 0.204 nan 4.420 nan 0.000 0.264 53 P C -1.984 175.180 177.300 -0.227 0.000 1.193 53 P CA -1.159 61.787 63.100 -0.257 0.000 0.763 53 P CB -0.074 31.530 31.700 -0.160 0.000 0.810 54 P HA -0.197 nan 4.420 nan 0.000 0.217 54 P C 0.977 178.195 177.300 -0.138 0.000 1.148 54 P CA 1.487 64.486 63.100 -0.169 0.000 0.828 54 P CB -0.151 31.457 31.700 -0.153 0.000 0.783 55 N N -1.408 117.224 118.700 -0.113 0.000 2.459 55 N HA -0.058 4.681 4.740 -0.000 0.000 0.181 55 N C 1.308 176.775 175.510 -0.071 0.000 1.046 55 N CA 1.542 54.542 53.050 -0.083 0.000 0.904 55 N CB -0.218 38.233 38.487 -0.060 0.000 0.964 55 N HN 0.314 nan 8.380 nan 0.000 0.444 56 T N -1.122 113.381 114.554 -0.085 0.000 3.107 56 T HA 0.066 4.416 4.350 -0.000 0.000 0.249 56 T C 0.976 175.636 174.700 -0.067 0.000 1.096 56 T CA -0.203 61.865 62.100 -0.053 0.000 1.012 56 T CB -0.023 68.822 68.868 -0.037 0.000 0.977 56 T HN 0.264 nan 8.240 nan 0.000 0.527 57 R N 1.549 121.981 120.500 -0.114 0.000 3.026 57 R HA 0.387 4.727 4.340 -0.000 0.000 0.317 57 R C -0.568 175.629 176.300 -0.172 0.000 1.278 57 R CA -0.661 55.357 56.100 -0.137 0.000 1.407 57 R CB -0.161 30.053 30.300 -0.143 0.000 1.368 57 R HN 0.279 nan 8.270 nan 0.000 0.612 58 T N -1.901 112.545 114.554 -0.181 0.000 2.855 58 T HA 0.518 4.868 4.350 -0.000 0.000 0.281 58 T C -0.147 174.341 174.700 -0.353 0.000 1.007 58 T CA -0.778 61.200 62.100 -0.205 0.000 1.009 58 T CB 2.171 70.962 68.868 -0.130 0.000 0.983 58 T HN 0.041 nan 8.240 nan 0.000 0.455 59 V N 3.698 123.397 119.914 -0.358 0.000 2.325 59 V HA 0.647 4.767 4.120 -0.000 0.000 0.280 59 V C 1.301 177.277 176.094 -0.196 0.000 1.016 59 V CA 0.346 62.355 62.300 -0.485 0.000 0.818 59 V CB 0.062 31.620 31.823 -0.442 0.000 1.019 59 V HN 1.498 nan 8.190 nan 0.000 0.434 60 G N 5.524 114.282 108.800 -0.070 0.000 2.629 60 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.313 60 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.313 60 G C 0.915 175.790 174.900 -0.043 0.000 1.217 60 G CA 0.792 45.885 45.100 -0.011 0.000 0.994 60 G HN 0.586 nan 8.290 nan 0.000 0.549 61 K N 0.307 120.680 120.400 -0.046 0.000 2.418 61 K HA 0.255 4.575 4.320 -0.000 0.000 0.195 61 K C 1.161 177.722 176.600 -0.066 0.000 1.035 61 K CA 0.066 56.328 56.287 -0.042 0.000 1.003 61 K CB 0.098 32.584 32.500 -0.022 0.000 0.793 61 K HN 0.382 nan 8.250 nan 0.000 0.494 62 L N 2.261 123.425 121.223 -0.097 0.000 2.349 62 L HA 0.168 4.508 4.340 -0.000 0.000 0.275 62 L C 0.295 177.081 176.870 -0.139 0.000 1.115 62 L CA -0.319 54.449 54.840 -0.120 0.000 0.820 62 L CB 0.622 42.591 42.059 -0.150 0.000 1.135 62 L HN -0.029 nan 8.230 nan 0.000 0.445 63 R N 2.028 122.448 120.500 -0.133 0.000 2.294 63 R HA 0.445 4.784 4.340 -0.000 0.000 0.319 63 R C -1.048 175.152 176.300 -0.166 0.000 0.984 63 R CA -0.645 55.368 56.100 -0.145 0.000 0.861 63 R CB 1.386 31.609 30.300 -0.128 0.000 1.104 63 R HN 0.596 nan 8.270 nan 0.000 0.451 64 c N 1.778 120.274 118.600 -0.174 0.000 2.365 64 c HA 0.591 5.161 4.570 -0.000 0.000 0.349 64 c C 1.350 175.347 174.090 -0.156 0.000 1.191 64 c CA -0.597 55.631 56.329 -0.168 0.000 2.114 64 c CB 1.226 43.628 42.510 -0.180 0.000 2.367 64 c HN 0.951 nan 8.230 nan 0.000 0.530 65 G N 0.386 109.113 108.800 -0.122 0.000 2.543 65 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 65 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 65 G C -1.121 173.776 174.900 -0.006 0.000 1.310 65 G CA -0.079 44.937 45.100 -0.141 0.000 1.025 65 G HN 0.835 nan 8.290 nan 0.000 0.502 66 E N -0.999 119.187 120.200 -0.023 0.000 2.343 66 E HA 0.173 4.523 4.350 -0.000 0.000 0.286 66 E C -1.412 175.282 176.600 0.156 0.000 0.915 66 E CA -0.499 55.976 56.400 0.125 0.000 0.784 66 E CB 1.201 30.975 29.700 0.123 0.000 1.251 66 E HN 0.559 nan 8.360 nan 0.000 0.407 67 N N 4.267 123.025 118.700 0.098 0.000 2.362 67 N HA 0.531 5.271 4.740 -0.000 0.000 0.298 67 N C -0.755 174.746 175.510 -0.015 0.000 1.048 67 N CA -0.633 52.233 53.050 -0.307 0.000 0.858 67 N CB 1.568 39.202 38.487 -1.422 0.000 1.218 67 N HN 0.349 nan 8.380 nan 0.000 0.488 68 I N -0.814 119.864 120.570 0.180 0.000 2.569 68 I HA 0.678 4.848 4.170 -0.000 0.000 0.296 68 I C -1.424 175.271 176.117 0.964 0.000 1.028 68 I CA -0.949 60.683 61.300 0.552 0.000 1.082 68 I CB 1.640 39.745 38.000 0.175 0.000 1.264 68 I HN 0.368 nan 8.210 nan 0.000 0.429 69 F N 6.585 127.029 119.950 0.825 0.000 2.581 69 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 69 F C -1.385 174.614 175.800 0.332 0.000 1.113 69 F CA -0.792 57.518 58.000 0.516 0.000 0.935 69 F CB 2.270 41.340 39.000 0.118 0.000 1.232 69 F HN 0.657 nan 8.300 nan 0.000 0.445 70 M N 5.959 125.005 119.600 -0.924 0.000 2.263 70 M HA 0.579 5.058 4.480 -0.000 0.000 0.295 70 M C -1.504 174.212 176.300 -0.973 0.000 1.028 70 M CA -0.242 54.567 55.300 -0.817 0.000 0.921 70 M CB 1.674 33.685 32.600 -0.983 0.000 1.601 70 M HN 0.750 nan 8.290 nan 0.000 0.440 71 S N 1.607 117.066 115.700 -0.401 0.000 2.634 71 S HA 0.554 5.024 4.470 -0.000 0.000 0.296 71 S C 0.359 175.024 174.600 0.108 0.000 1.104 71 S CA -0.267 57.877 58.200 -0.094 0.000 0.920 71 S CB 1.691 65.075 63.200 0.307 0.000 1.111 71 S HN 0.755 nan 8.310 nan 0.000 0.493 72 S N -0.409 115.351 115.700 0.100 0.000 2.548 72 S HA 0.219 4.689 4.470 -0.000 0.000 0.215 72 S C 0.302 175.028 174.600 0.210 0.000 0.976 72 S CA -0.164 58.123 58.200 0.144 0.000 0.908 72 S CB -0.284 62.943 63.200 0.046 0.000 0.781 72 S HN 0.625 nan 8.310 nan 0.000 0.519 73 Q N 1.183 120.992 119.800 0.016 0.000 2.451 73 Q HA 0.567 4.907 4.340 -0.000 0.000 0.281 73 Q C -3.179 172.359 176.000 -0.770 0.000 1.099 73 Q CA -2.286 53.302 55.803 -0.358 0.000 0.806 73 Q CB 1.926 30.442 28.738 -0.370 0.000 1.419 73 Q HN 0.075 nan 8.270 nan 0.000 0.427 74 P HA 0.288 nan 4.420 nan 0.000 0.275 74 P C -0.916 176.029 177.300 -0.591 0.000 1.227 74 P CA 0.069 62.677 63.100 -0.821 0.000 0.781 74 P CB 0.344 31.626 31.700 -0.696 0.000 0.906 75 F N 2.926 122.745 119.950 -0.218 0.000 2.546 75 F HA 0.456 4.983 4.527 -0.000 0.000 0.320 75 F C -1.813 173.770 175.800 -0.362 0.000 1.076 75 F CA -2.243 55.570 58.000 -0.312 0.000 0.928 75 F CB 1.314 40.068 39.000 -0.411 0.000 1.189 75 F HN 0.220 nan 8.300 nan 0.000 0.465 76 P HA -0.017 nan 4.420 nan 0.000 0.271 76 P C 0.394 177.622 177.300 -0.119 0.000 1.218 76 P CA -0.069 63.005 63.100 -0.044 0.000 0.780 76 P CB 0.755 32.468 31.700 0.022 0.000 0.901 77 W N 1.339 122.641 121.300 0.003 0.000 2.325 77 W HA -0.199 4.461 4.660 -0.000 0.000 0.299 77 W C 2.661 179.106 176.519 -0.123 0.000 1.215 77 W CA 1.501 58.834 57.345 -0.019 0.000 1.244 77 W CB -0.854 28.698 29.460 0.153 0.000 1.140 77 W HN 0.309 nan 8.180 nan 0.000 0.523 78 S N -0.116 115.667 115.700 0.138 0.000 2.365 78 S HA -0.206 4.263 4.470 -0.000 0.000 0.225 78 S C 2.017 176.538 174.600 -0.131 0.000 1.039 78 S CA 1.618 59.825 58.200 0.010 0.000 1.033 78 S CB -1.125 62.081 63.200 0.011 0.000 0.887 78 S HN 0.478 nan 8.310 nan 0.000 0.447 79 G N 0.802 109.480 108.800 -0.204 0.000 2.422 79 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.218 79 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.218 79 G C 1.436 175.943 174.900 -0.656 0.000 1.140 79 G CA 0.856 45.738 45.100 -0.363 0.000 0.775 79 G HN 0.423 nan 8.290 nan 0.000 0.545 80 V N 0.732 120.158 119.914 -0.814 0.000 2.261 80 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 80 V C 3.026 178.458 176.094 -1.102 0.000 1.047 80 V CA 1.643 63.142 62.300 -1.334 0.000 1.015 80 V CB -0.597 30.451 31.823 -1.293 0.000 0.642 80 V HN 0.245 nan 8.190 nan 0.000 0.446 81 V N -0.250 119.343 119.914 -0.535 0.000 2.343 81 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 81 V C 2.476 178.518 176.094 -0.086 0.000 1.051 81 V CA 2.273 64.471 62.300 -0.170 0.000 1.036 81 V CB -0.811 30.948 31.823 -0.106 0.000 0.654 81 V HN 0.562 nan 8.190 nan 0.000 0.451 82 Q N 0.774 120.473 119.800 -0.169 0.000 2.096 82 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 82 Q C 2.118 178.109 176.000 -0.015 0.000 0.982 82 Q CA 2.345 58.103 55.803 -0.075 0.000 0.850 82 Q CB -0.638 28.022 28.738 -0.129 0.000 0.901 82 Q HN 0.613 nan 8.270 nan 0.000 0.422 83 A N -0.742 121.940 122.820 -0.229 0.000 1.930 83 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 83 A C 1.767 179.384 177.584 0.055 0.000 1.175 83 A CA 1.286 53.208 52.037 -0.192 0.000 0.627 83 A CB -1.047 17.665 19.000 -0.480 0.000 0.815 83 A HN 0.605 nan 8.150 nan 0.000 0.443 84 W N -1.201 120.147 121.300 0.079 0.000 2.355 84 W HA -0.162 4.498 4.660 -0.000 0.000 0.309 84 W C 2.207 178.887 176.519 0.269 0.000 1.206 84 W CA 1.012 58.477 57.345 0.202 0.000 1.284 84 W CB -1.509 28.097 29.460 0.243 0.000 1.145 84 W HN 0.588 nan 8.180 nan 0.000 0.502 85 Y N 2.032 122.561 120.300 0.381 0.000 2.207 85 Y HA -0.256 4.294 4.550 -0.000 0.000 0.287 85 Y C 1.908 177.949 175.900 0.235 0.000 1.156 85 Y CA 2.220 60.546 58.100 0.376 0.000 1.182 85 Y CB -0.528 38.086 38.460 0.257 0.000 0.979 85 Y HN -0.201 nan 8.280 nan 0.000 0.521 86 D N 0.410 120.961 120.400 0.252 0.000 2.351 86 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 86 D C 1.594 177.901 176.300 0.011 0.000 0.968 86 D CA 1.059 55.119 54.000 0.100 0.000 0.899 86 D CB -0.272 40.588 40.800 0.101 0.000 0.907 86 D HN 0.598 nan 8.370 nan 0.000 0.514 87 E N 0.255 120.494 120.200 0.064 0.000 2.396 87 E HA -0.142 4.207 4.350 -0.000 0.000 0.200 87 E C 2.022 178.539 176.600 -0.137 0.000 1.023 87 E CA -0.040 56.395 56.400 0.058 0.000 0.857 87 E CB -0.057 29.768 29.700 0.207 0.000 0.775 87 E HN 0.384 nan 8.360 nan 0.000 0.525 88 I N 1.207 121.483 120.570 -0.491 0.000 2.530 88 I HA -0.299 3.871 4.170 -0.000 0.000 0.257 88 I C 1.701 177.675 176.117 -0.239 0.000 1.179 88 I CA 1.187 62.023 61.300 -0.773 0.000 1.440 88 I CB 0.063 37.318 38.000 -1.242 0.000 1.087 88 I HN 0.020 nan 8.210 nan 0.000 0.440 89 K N 0.563 120.888 120.400 -0.126 0.000 2.280 89 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 89 K C 0.649 177.251 176.600 0.003 0.000 1.047 89 K CA 0.938 57.205 56.287 -0.033 0.000 0.942 89 K CB -0.088 32.410 32.500 -0.004 0.000 0.739 89 K HN 0.394 nan 8.250 nan 0.000 0.457 90 N N -0.106 118.608 118.700 0.023 0.000 2.389 90 N HA 0.071 4.811 4.740 -0.000 0.000 0.260 90 N C -1.141 174.425 175.510 0.093 0.000 1.191 90 N CA -0.042 53.037 53.050 0.048 0.000 0.885 90 N CB 0.414 38.936 38.487 0.058 0.000 1.162 90 N HN 0.018 nan 8.380 nan 0.000 0.512 91 F N 0.573 120.463 119.950 -0.100 0.000 2.551 91 F HA 0.554 5.080 4.527 -0.000 0.000 0.316 91 F C -0.984 174.782 175.800 -0.056 0.000 1.089 91 F CA -0.773 57.175 58.000 -0.086 0.000 0.915 91 F CB 1.527 40.425 39.000 -0.169 0.000 1.186 91 F HN -0.316 nan 8.300 nan 0.000 0.456 92 V N 6.092 125.500 119.914 -0.843 0.000 2.531 92 V HA 0.183 4.303 4.120 -0.000 0.000 0.301 92 V C -1.039 174.503 176.094 -0.921 0.000 1.034 92 V CA -0.988 60.965 62.300 -0.578 0.000 0.865 92 V CB 1.406 33.052 31.823 -0.294 0.000 0.995 92 V HN 0.730 nan 8.190 nan 0.000 0.424 93 Y N 4.009 124.048 120.300 -0.436 0.000 2.632 93 Y HA 0.399 4.949 4.550 -0.000 0.000 0.329 93 Y C 1.328 177.102 175.900 -0.210 0.000 1.174 93 Y CA 1.943 59.933 58.100 -0.184 0.000 1.469 93 Y CB 0.602 39.105 38.460 0.073 0.000 1.242 93 Y HN 0.996 nan 8.280 nan 0.000 0.540 94 G N 4.257 112.642 108.800 -0.691 0.000 2.258 94 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.233 94 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.233 94 G C 0.761 175.480 174.900 -0.302 0.000 1.006 94 G CA 0.518 45.350 45.100 -0.446 0.000 0.620 94 G HN 1.086 nan 8.290 nan 0.000 0.511 95 I N -2.308 118.060 120.570 -0.336 0.000 4.244 95 I HA 0.586 4.756 4.170 -0.000 0.000 0.318 95 I C 1.497 177.453 176.117 -0.269 0.000 1.282 95 I CA 0.866 62.016 61.300 -0.250 0.000 1.276 95 I CB 0.806 38.691 38.000 -0.193 0.000 1.183 95 I HN 1.583 nan 8.210 nan 0.000 0.431 96 G N 2.243 110.757 108.800 -0.476 0.000 2.554 96 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 96 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 96 G C 0.216 174.967 174.900 -0.249 0.000 1.172 96 G CA 0.012 44.909 45.100 -0.339 0.000 0.950 96 G HN 1.068 nan 8.290 nan 0.000 0.557 97 A N 0.474 123.282 122.820 -0.019 0.000 2.491 97 A HA 0.608 4.928 4.320 -0.000 0.000 0.261 97 A C 0.309 177.871 177.584 -0.036 0.000 1.101 97 A CA 1.728 53.779 52.037 0.023 0.000 0.772 97 A CB 0.384 19.415 19.000 0.051 0.000 1.043 97 A HN 1.384 nan 8.150 nan 0.000 0.501 98 K N 4.223 124.604 120.400 -0.031 0.000 2.668 98 K HA 0.437 4.757 4.320 -0.000 0.000 0.246 98 K C -2.982 173.614 176.600 -0.007 0.000 0.976 98 K CA -1.910 54.355 56.287 -0.036 0.000 0.902 98 K CB 1.799 34.255 32.500 -0.073 0.000 1.172 98 K HN 0.422 nan 8.250 nan 0.000 0.452 99 P HA 0.138 nan 4.420 nan 0.000 0.269 99 P C -2.087 175.217 177.300 0.007 0.000 1.215 99 P CA -1.226 61.875 63.100 0.002 0.000 0.780 99 P CB 0.603 32.309 31.700 0.010 0.000 0.898 100 P HA -0.196 nan 4.420 nan 0.000 0.218 100 P C 1.452 178.761 177.300 0.015 0.000 1.154 100 P CA 2.325 65.426 63.100 0.002 0.000 0.872 100 P CB -0.463 31.235 31.700 -0.002 0.000 0.790 101 G N -1.798 107.015 108.800 0.021 0.000 2.985 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.209 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.209 101 G C 0.328 175.255 174.900 0.045 0.000 1.165 101 G CA -0.020 45.098 45.100 0.030 0.000 0.776 101 G HN 0.212 nan 8.290 nan 0.000 0.541 102 S N -0.289 115.441 115.700 0.051 0.000 2.572 102 S HA 0.284 4.754 4.470 -0.000 0.000 0.279 102 S C 0.214 174.866 174.600 0.087 0.000 1.341 102 S CA -0.358 57.886 58.200 0.072 0.000 1.043 102 S CB 1.965 65.209 63.200 0.074 0.000 0.887 102 S HN 0.012 nan 8.310 nan 0.000 0.516 103 V N 4.156 124.136 119.914 0.111 0.000 2.385 103 V HA 0.260 4.380 4.120 -0.000 0.000 0.269 103 V C 0.767 176.946 176.094 0.142 0.000 1.043 103 V CA -0.132 62.240 62.300 0.119 0.000 0.906 103 V CB 0.402 32.329 31.823 0.174 0.000 0.995 103 V HN 0.883 nan 8.190 nan 0.000 0.467 104 I N 1.277 121.909 120.570 0.103 0.000 4.439 104 I HA 0.414 4.584 4.170 -0.000 0.000 0.331 104 I C 1.860 178.005 176.117 0.046 0.000 1.345 104 I CA 0.497 61.886 61.300 0.149 0.000 1.193 104 I CB 0.254 38.422 38.000 0.280 0.000 1.221 104 I HN 0.516 nan 8.210 nan 0.000 0.429 105 G N 1.194 109.913 108.800 -0.135 0.000 2.501 105 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 105 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 105 G C 1.140 175.793 174.900 -0.411 0.000 1.114 105 G CA 1.416 46.331 45.100 -0.309 0.000 0.757 105 G HN 0.588 nan 8.290 nan 0.000 0.559 106 H N -2.324 116.737 119.070 -0.015 0.000 2.431 106 H HA 0.064 4.620 4.556 -0.000 0.000 0.295 106 H C 2.074 177.401 175.328 -0.002 0.000 1.038 106 H CA 0.923 56.923 56.048 -0.081 0.000 1.360 106 H CB -0.220 29.541 29.762 -0.002 0.000 1.433 106 H HN 0.363 nan 8.280 nan 0.000 0.536 107 Y N 2.297 122.641 120.300 0.074 0.000 2.145 107 Y HA -0.270 4.279 4.550 -0.000 0.000 0.286 107 Y C 2.608 178.465 175.900 -0.072 0.000 1.145 107 Y CA 1.887 59.979 58.100 -0.014 0.000 1.148 107 Y CB -0.756 37.593 38.460 -0.186 0.000 0.981 107 Y HN 0.257 nan 8.280 nan 0.000 0.507 108 T N -1.867 112.435 114.554 -0.419 0.000 2.881 108 T HA -0.221 4.128 4.350 -0.000 0.000 0.270 108 T C 1.719 176.326 174.700 -0.154 0.000 1.068 108 T CA 1.499 63.364 62.100 -0.392 0.000 1.131 108 T CB -0.444 68.377 68.868 -0.077 0.000 0.871 108 T HN 0.435 nan 8.240 nan 0.000 0.479 109 Q N 1.014 120.666 119.800 -0.248 0.000 2.137 109 Q HA 0.077 4.417 4.340 -0.000 0.000 0.198 109 Q C 2.230 178.026 176.000 -0.340 0.000 0.960 109 Q CA 1.186 56.764 55.803 -0.374 0.000 0.847 109 Q CB -0.749 27.594 28.738 -0.658 0.000 0.915 109 Q HN 0.453 nan 8.270 nan 0.000 0.448 110 V N 0.347 120.158 119.914 -0.172 0.000 2.392 110 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 110 V C 1.973 178.182 176.094 0.192 0.000 1.059 110 V CA 1.775 64.182 62.300 0.179 0.000 1.051 110 V CB -0.513 31.509 31.823 0.332 0.000 0.658 110 V HN 0.525 nan 8.190 nan 0.000 0.455 111 V N -4.675 115.252 119.914 0.021 0.000 3.542 111 V HA 0.199 4.319 4.120 -0.000 0.000 0.296 111 V C 0.666 176.864 176.094 0.173 0.000 1.364 111 V CA -0.791 61.556 62.300 0.077 0.000 1.118 111 V CB -0.529 31.284 31.823 -0.017 0.000 0.972 111 V HN 0.583 nan 8.190 nan 0.000 0.430 112 W N 2.906 124.201 121.300 -0.009 0.000 2.489 112 W HA 0.115 4.774 4.660 -0.000 0.000 0.327 112 W C 1.485 178.063 176.519 0.098 0.000 1.436 112 W CA 0.129 57.501 57.345 0.046 0.000 1.315 112 W CB 0.559 29.968 29.460 -0.085 0.000 1.373 112 W HN 0.710 nan 8.180 nan 0.000 0.557 113 Y N 4.203 124.289 120.300 -0.358 0.000 2.193 113 Y HA -0.266 4.284 4.550 -0.000 0.000 0.285 113 Y C 1.835 177.728 175.900 -0.012 0.000 1.166 113 Y CA 2.149 60.153 58.100 -0.160 0.000 1.181 113 Y CB -0.745 37.590 38.460 -0.209 0.000 0.976 113 Y HN 0.279 nan 8.280 nan 0.000 0.520 114 K N 1.043 120.924 120.400 -0.863 0.000 2.314 114 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 114 K C 0.126 176.733 176.600 0.011 0.000 1.045 114 K CA 0.425 56.405 56.287 -0.512 0.000 0.988 114 K CB -0.162 31.937 32.500 -0.669 0.000 0.783 114 K HN 0.245 nan 8.250 nan 0.000 0.484 115 S N 1.393 117.183 115.700 0.150 0.000 2.429 115 S HA 0.028 4.498 4.470 -0.000 0.000 0.292 115 S C 0.114 174.759 174.600 0.075 0.000 1.183 115 S CA -0.232 58.019 58.200 0.085 0.000 1.088 115 S CB -0.086 63.207 63.200 0.154 0.000 1.018 115 S HN 0.556 nan 8.310 nan 0.000 0.511 116 H N 1.351 120.416 119.070 -0.009 0.000 2.893 116 H HA 0.511 5.066 4.556 -0.000 0.000 0.270 116 H C -0.226 175.069 175.328 -0.056 0.000 1.095 116 H CA -0.419 55.616 56.048 -0.022 0.000 1.186 116 H CB 0.085 29.830 29.762 -0.027 0.000 1.562 116 H HN 0.377 nan 8.280 nan 0.000 0.536 117 L N 1.705 122.695 121.223 -0.388 0.000 2.362 117 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 117 L C -0.994 175.664 176.870 -0.354 0.000 0.998 117 L CA -0.878 53.767 54.840 -0.325 0.000 0.820 117 L CB 2.724 44.554 42.059 -0.382 0.000 1.270 117 L HN 0.262 nan 8.230 nan 0.000 0.415 118 I N 1.363 121.679 120.570 -0.424 0.000 2.686 118 I HA 0.775 4.945 4.170 -0.000 0.000 0.295 118 I C -0.769 174.817 176.117 -0.885 0.000 1.114 118 I CA -0.275 60.645 61.300 -0.632 0.000 1.038 118 I CB 2.443 40.031 38.000 -0.687 0.000 1.238 118 I HN 0.676 nan 8.210 nan 0.000 0.420 119 G N 5.678 113.911 108.800 -0.945 0.000 2.731 119 G HA2 0.645 4.604 3.960 -0.000 0.000 0.298 119 G HA3 0.645 4.604 3.960 -0.000 0.000 0.298 119 G C -1.765 172.722 174.900 -0.687 0.000 1.424 119 G CA -0.284 44.046 45.100 -1.284 0.000 1.029 119 G HN 0.711 nan 8.290 nan 0.000 0.518 120 c N 0.209 118.526 118.600 -0.471 0.000 3.080 120 c HA 1.036 5.605 4.570 -0.000 0.000 0.307 120 c C 0.233 174.524 174.090 0.334 0.000 1.311 120 c CA -0.264 56.069 56.329 0.008 0.000 1.533 120 c CB 1.378 43.782 42.510 -0.177 0.000 1.970 120 c HN 1.381 nan 8.230 nan 0.000 0.467 121 A N 0.980 124.092 122.820 0.486 0.000 2.604 121 A HA 0.931 5.251 4.320 -0.000 0.000 0.295 121 A C -0.733 177.226 177.584 0.625 0.000 1.067 121 A CA -0.166 52.194 52.037 0.539 0.000 0.683 121 A CB 1.318 20.518 19.000 0.333 0.000 1.281 121 A HN 1.546 nan 8.150 nan 0.000 0.407 122 S N -0.045 115.887 115.700 0.386 0.000 2.599 122 S HA 0.944 5.414 4.470 -0.000 0.000 0.294 122 S C -0.403 174.142 174.600 -0.090 0.000 1.094 122 S CA -0.132 58.044 58.200 -0.040 0.000 0.931 122 S CB 1.919 64.835 63.200 -0.473 0.000 1.093 122 S HN 2.364 nan 8.310 nan 0.000 0.488 123 A N 1.267 123.975 122.820 -0.186 0.000 2.422 123 A HA 0.715 5.035 4.320 -0.000 0.000 0.302 123 A C -0.700 176.783 177.584 -0.170 0.000 1.041 123 A CA -0.866 51.092 52.037 -0.131 0.000 0.708 123 A CB 1.378 20.316 19.000 -0.104 0.000 1.257 123 A HN 0.873 nan 8.150 nan 0.000 0.414 124 K N 2.187 122.499 120.400 -0.147 0.000 2.273 124 K HA 0.333 4.653 4.320 -0.000 0.000 0.287 124 K C 0.176 176.596 176.600 -0.300 0.000 1.089 124 K CA -0.500 55.616 56.287 -0.286 0.000 0.909 124 K CB 0.142 32.550 32.500 -0.154 0.000 1.123 124 K HN 0.719 nan 8.250 nan 0.000 0.473 125 c N 2.064 120.442 118.600 -0.369 0.000 2.492 125 c HA 0.054 4.624 4.570 -0.000 0.000 0.279 125 c C 0.993 174.926 174.090 -0.262 0.000 1.335 125 c CA 0.223 56.394 56.329 -0.264 0.000 1.734 125 c CB -0.710 41.664 42.510 -0.228 0.000 2.027 125 c HN 0.921 nan 8.230 nan 0.000 0.496 126 S N -0.901 114.575 115.700 -0.373 0.000 2.672 126 S HA 0.303 4.772 4.470 -0.000 0.000 0.271 126 S C 0.437 174.797 174.600 -0.399 0.000 1.171 126 S CA 0.383 58.410 58.200 -0.289 0.000 0.817 126 S CB 0.780 63.865 63.200 -0.191 0.000 1.150 126 S HN 0.374 nan 8.310 nan 0.000 0.478 127 S N 0.242 115.819 115.700 -0.204 0.000 2.547 127 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 127 S C 1.236 175.836 174.600 0.000 0.000 0.980 127 S CA 0.959 59.109 58.200 -0.083 0.000 0.941 127 S CB -0.786 62.407 63.200 -0.012 0.000 0.763 127 S HN 1.556 nan 8.310 nan 0.000 0.532 128 S N -0.389 115.257 115.700 -0.090 0.000 2.663 128 S HA 0.425 4.895 4.470 -0.000 0.000 0.243 128 S C -0.149 174.414 174.600 -0.062 0.000 1.009 128 S CA -0.738 57.455 58.200 -0.012 0.000 0.988 128 S CB -0.056 63.130 63.200 -0.022 0.000 0.896 128 S HN 0.438 nan 8.310 nan 0.000 0.502 129 K N 0.615 120.853 120.400 -0.271 0.000 2.652 129 K HA 0.444 4.763 4.320 -0.000 0.000 0.249 129 K C -2.288 174.031 176.600 -0.469 0.000 0.986 129 K CA -0.451 55.684 56.287 -0.254 0.000 0.867 129 K CB 1.151 33.525 32.500 -0.210 0.000 1.201 129 K HN 0.269 nan 8.250 nan 0.000 0.450 130 Y N 3.731 123.981 120.300 -0.083 0.000 2.338 130 Y HA 0.404 4.954 4.550 -0.000 0.000 0.333 130 Y C -0.543 175.308 175.900 -0.081 0.000 0.968 130 Y CA -0.813 57.235 58.100 -0.087 0.000 1.123 130 Y CB 1.777 40.260 38.460 0.038 0.000 1.165 130 Y HN 0.307 nan 8.280 nan 0.000 0.452 131 L N 4.643 125.809 121.223 -0.096 0.000 2.322 131 L HA 0.524 4.863 4.340 -0.000 0.000 0.281 131 L C -1.537 175.274 176.870 -0.099 0.000 1.014 131 L CA -0.893 53.948 54.840 0.002 0.000 0.815 131 L CB 1.225 43.284 42.059 -0.001 0.000 1.247 131 L HN 0.652 nan 8.230 nan 0.000 0.421 132 Y N 3.085 123.572 120.300 0.311 0.000 2.350 132 Y HA 0.519 5.069 4.550 -0.000 0.000 0.338 132 Y C -0.261 176.057 175.900 0.697 0.000 0.961 132 Y CA -0.812 57.541 58.100 0.421 0.000 1.100 132 Y CB 2.124 40.707 38.460 0.205 0.000 1.179 132 Y HN 0.101 nan 8.280 nan 0.000 0.454 133 V N 2.985 123.415 119.914 0.861 0.000 2.525 133 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 133 V C -0.674 175.804 176.094 0.640 0.000 1.034 133 V CA -0.850 61.877 62.300 0.711 0.000 0.863 133 V CB 1.537 33.685 31.823 0.541 0.000 0.999 133 V HN 0.880 nan 8.190 nan 0.000 0.423 134 c N 4.401 123.317 118.600 0.526 0.000 2.379 134 c HA 0.653 5.222 4.570 -0.000 0.000 0.323 134 c C 0.074 174.146 174.090 -0.029 0.000 1.262 134 c CA -0.583 55.846 56.329 0.167 0.000 1.581 134 c CB 1.283 43.905 42.510 0.186 0.000 2.221 134 c HN 0.904 nan 8.230 nan 0.000 0.497 135 Q N 1.307 120.963 119.800 -0.241 0.000 2.309 135 Q HA 0.555 4.895 4.340 -0.000 0.000 0.264 135 Q C -1.775 173.987 176.000 -0.397 0.000 1.008 135 Q CA -0.420 55.276 55.803 -0.177 0.000 0.853 135 Q CB 2.183 30.848 28.738 -0.122 0.000 1.314 135 Q HN 0.689 nan 8.270 nan 0.000 0.448 136 Y N 0.536 120.707 120.300 -0.215 0.000 2.326 136 Y HA 0.402 4.952 4.550 -0.000 0.000 0.329 136 Y C -0.691 175.056 175.900 -0.256 0.000 0.973 136 Y CA -0.899 57.060 58.100 -0.235 0.000 1.162 136 Y CB 1.257 39.599 38.460 -0.197 0.000 1.147 136 Y HN 0.576 nan 8.280 nan 0.000 0.456 137 c N 5.495 123.986 118.600 -0.183 0.000 2.379 137 c HA 0.610 5.179 4.570 -0.000 0.000 0.323 137 c C -2.229 171.654 174.090 -0.345 0.000 1.262 137 c CA -1.943 54.238 56.329 -0.247 0.000 1.581 137 c CB 1.408 43.749 42.510 -0.283 0.000 2.221 137 c HN 0.509 nan 8.230 nan 0.000 0.497 138 P HA 0.298 nan 4.420 nan 0.000 0.276 138 P C -0.313 176.885 177.300 -0.171 0.000 1.261 138 P CA 0.114 63.111 63.100 -0.171 0.000 0.800 138 P CB 0.584 32.216 31.700 -0.113 0.000 1.066 139 A N 1.243 123.938 122.820 -0.209 0.000 2.531 139 A HA 0.440 4.760 4.320 -0.000 0.000 0.236 139 A C 1.040 178.310 177.584 -0.524 0.000 1.062 139 A CA 0.555 52.411 52.037 -0.301 0.000 0.760 139 A CB -0.908 17.919 19.000 -0.288 0.000 0.995 139 A HN 0.639 nan 8.150 nan 0.000 0.501 140 G N 0.273 108.623 108.800 -0.750 0.000 2.557 140 G HA2 0.414 4.374 3.960 -0.000 0.000 0.292 140 G HA3 0.414 4.374 3.960 -0.000 0.000 0.292 140 G C 0.111 174.283 174.900 -1.215 0.000 1.237 140 G CA -0.120 44.036 45.100 -1.573 0.000 0.978 140 G HN 1.074 nan 8.290 nan 0.000 0.498 141 N N -1.522 116.271 118.700 -1.513 0.000 2.721 141 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 141 N C 0.650 175.863 175.510 -0.496 0.000 1.072 141 N CA 1.276 53.870 53.050 -0.760 0.000 0.710 141 N CB -1.070 37.117 38.487 -0.500 0.000 0.993 141 N HN 0.520 nan 8.380 nan 0.000 0.547 142 I N -1.582 118.701 120.570 -0.479 0.000 3.674 142 I HA 0.110 4.279 4.170 -0.000 0.000 0.248 142 I C 0.983 177.042 176.117 -0.097 0.000 1.134 142 I CA -0.219 60.936 61.300 -0.241 0.000 1.519 142 I CB 0.137 38.007 38.000 -0.216 0.000 1.598 142 I HN -0.129 nan 8.210 nan 0.000 0.442 143 R N 1.303 121.795 120.500 -0.014 0.000 2.637 143 R HA 0.468 4.807 4.340 -0.000 0.000 0.269 143 R C 0.231 176.703 176.300 0.287 0.000 1.089 143 R CA 0.992 57.176 56.100 0.140 0.000 1.177 143 R CB 0.204 30.630 30.300 0.210 0.000 1.091 143 R HN 0.509 nan 8.270 nan 0.000 0.540 144 G N 0.134 109.085 108.800 0.252 0.000 2.749 144 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 144 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 144 G C -0.633 174.407 174.900 0.233 0.000 1.364 144 G CA -0.124 45.132 45.100 0.261 0.000 0.888 144 G HN 0.637 nan 8.290 nan 0.000 0.566 145 S N -1.410 114.401 115.700 0.185 0.000 2.525 145 S HA 0.560 5.030 4.470 -0.000 0.000 0.290 145 S C 1.522 176.250 174.600 0.213 0.000 1.152 145 S CA 0.055 58.331 58.200 0.128 0.000 1.072 145 S CB 1.261 64.475 63.200 0.023 0.000 1.027 145 S HN 0.985 nan 8.310 nan 0.000 0.500 146 I N 4.082 124.763 120.570 0.184 0.000 2.928 146 I HA 0.021 4.191 4.170 -0.000 0.000 0.266 146 I C 2.096 178.361 176.117 0.247 0.000 1.234 146 I CA 0.795 62.243 61.300 0.245 0.000 1.483 146 I CB -0.256 37.823 38.000 0.130 0.000 1.097 146 I HN 0.838 nan 8.210 nan 0.000 0.455 147 A N -0.179 122.704 122.820 0.105 0.000 2.119 147 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 147 A C 1.286 178.746 177.584 -0.206 0.000 1.153 147 A CA 1.485 53.512 52.037 -0.018 0.000 0.692 147 A CB -0.589 18.319 19.000 -0.154 0.000 0.799 147 A HN 0.470 nan 8.150 nan 0.000 0.458 148 T N -3.310 111.112 114.554 -0.219 0.000 3.317 148 T HA 0.440 4.790 4.350 -0.000 0.000 0.361 148 T C -2.065 172.447 174.700 -0.313 0.000 1.499 148 T CA -1.254 60.555 62.100 -0.485 0.000 1.529 148 T CB 1.429 70.029 68.868 -0.447 0.000 0.997 148 T HN 0.119 nan 8.240 nan 0.000 0.624 149 P HA 0.059 nan 4.420 nan 0.000 0.230 149 P C -0.300 176.753 177.300 -0.412 0.000 1.158 149 P CA 0.656 63.566 63.100 -0.317 0.000 0.769 149 P CB -0.325 31.367 31.700 -0.013 0.000 0.807 150 Y N -3.358 116.842 120.300 -0.167 0.000 2.670 150 Y HA 0.654 5.204 4.550 -0.000 0.000 0.334 150 Y C -0.566 175.266 175.900 -0.113 0.000 1.185 150 Y CA -2.233 55.733 58.100 -0.223 0.000 1.053 150 Y CB 0.531 38.958 38.460 -0.055 0.000 1.298 150 Y HN -0.456 nan 8.280 nan 0.000 0.459 151 K N 2.104 122.502 120.400 -0.003 0.000 2.285 151 K HA 0.433 4.752 4.320 -0.000 0.000 0.286 151 K C -0.291 176.408 176.600 0.165 0.000 1.072 151 K CA -0.300 55.997 56.287 0.016 0.000 0.913 151 K CB 0.645 33.075 32.500 -0.117 0.000 1.067 151 K HN 0.812 nan 8.250 nan 0.000 0.479 152 S N 2.309 118.094 115.700 0.141 0.000 2.564 152 S HA 0.689 5.158 4.470 -0.000 0.000 0.278 152 S C 0.464 175.078 174.600 0.023 0.000 1.333 152 S CA 0.055 58.273 58.200 0.031 0.000 1.048 152 S CB 1.211 64.291 63.200 -0.199 0.000 0.900 152 S HN 0.866 nan 8.310 nan 0.000 0.505 153 G N 1.461 110.264 108.800 0.005 0.000 2.356 153 G HA2 0.355 4.314 3.960 -0.000 0.000 0.288 153 G HA3 0.355 4.314 3.960 -0.000 0.000 0.288 153 G C -3.660 171.235 174.900 -0.009 0.000 1.302 153 G CA -1.048 44.052 45.100 -0.000 0.000 0.887 153 G HN 0.620 nan 8.290 nan 0.000 0.521 154 P HA 0.304 nan 4.420 nan 0.000 0.265 154 P C -2.416 174.875 177.300 -0.016 0.000 1.193 154 P CA -0.626 62.467 63.100 -0.011 0.000 0.765 154 P CB 0.120 31.817 31.700 -0.006 0.000 0.823 155 P HA -0.080 nan 4.420 nan 0.000 0.261 155 P C -0.020 177.271 177.300 -0.016 0.000 1.183 155 P CA 0.520 63.603 63.100 -0.028 0.000 0.761 155 P CB -0.279 31.404 31.700 -0.028 0.000 0.785 156 c N 2.432 121.024 118.600 -0.013 0.000 4.400 156 c HA -0.190 4.379 4.570 -0.000 0.000 0.275 156 c C 2.141 176.232 174.090 0.001 0.000 1.391 156 c CA 0.712 57.039 56.329 -0.003 0.000 1.816 156 c CB -2.716 39.792 42.510 -0.003 0.000 1.404 156 c HN 0.714 nan 8.230 nan 0.000 0.754 157 A N -0.317 122.503 122.820 -0.001 0.000 2.131 157 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 157 A C 1.522 179.110 177.584 0.006 0.000 1.158 157 A CA 2.279 54.317 52.037 0.002 0.000 0.665 157 A CB -0.234 18.766 19.000 -0.000 0.000 0.795 157 A HN 0.697 nan 8.150 nan 0.000 0.460 158 D N -1.715 118.690 120.400 0.008 0.000 2.349 158 D HA 0.111 4.751 4.640 -0.000 0.000 0.214 158 D C 0.637 176.949 176.300 0.021 0.000 1.063 158 D CA 0.816 54.825 54.000 0.015 0.000 0.847 158 D CB 0.094 40.904 40.800 0.016 0.000 0.933 158 D HN 0.577 nan 8.370 nan 0.000 0.513 159 c N -1.593 117.017 118.600 0.016 0.000 3.246 159 c HA 0.444 5.014 4.570 -0.000 0.000 0.204 159 c C -1.932 172.164 174.090 0.010 0.000 1.879 159 c CA -1.508 54.830 56.329 0.015 0.000 1.318 159 c CB 0.382 42.902 42.510 0.016 0.000 2.288 159 c HN -0.140 nan 8.230 nan 0.000 0.530 160 P HA -0.053 nan 4.420 nan 0.000 0.219 160 P C 1.521 178.825 177.300 0.007 0.000 1.146 160 P CA 1.575 64.679 63.100 0.007 0.000 0.808 160 P CB 0.168 31.872 31.700 0.007 0.000 0.779 161 S N -1.745 113.960 115.700 0.009 0.000 2.540 161 S HA 0.354 4.824 4.470 -0.000 0.000 0.218 161 S C 1.068 175.672 174.600 0.006 0.000 0.977 161 S CA 0.202 58.407 58.200 0.008 0.000 0.918 161 S CB 0.168 63.374 63.200 0.011 0.000 0.806 161 S HN 0.096 nan 8.310 nan 0.000 0.496 162 A N 0.719 123.542 122.820 0.005 0.000 3.234 162 A HA 0.494 4.814 4.320 -0.000 0.000 0.247 162 A C -0.303 177.281 177.584 0.001 0.000 0.938 162 A CA -0.414 51.624 52.037 0.002 0.000 1.039 162 A CB -0.300 18.700 19.000 -0.000 0.000 1.197 162 A HN 0.384 nan 8.150 nan 0.000 0.498 163 c N 1.051 119.652 118.600 0.001 0.000 2.351 163 c HA 0.779 5.348 4.570 -0.000 0.000 0.326 163 c C -0.597 173.493 174.090 0.000 0.000 1.272 163 c CA -0.137 56.193 56.329 0.001 0.000 1.650 163 c CB 0.632 43.142 42.510 0.000 0.000 2.257 163 c HN 0.504 nan 8.230 nan 0.000 0.505 164 V N 6.913 126.827 119.914 0.001 0.000 2.409 164 V HA 0.412 4.531 4.120 -0.000 0.000 0.290 164 V C 0.148 176.242 176.094 0.000 0.000 1.017 164 V CA -0.428 61.873 62.300 0.001 0.000 0.841 164 V CB 1.210 33.035 31.823 0.003 0.000 1.003 164 V HN 0.998 nan 8.190 nan 0.000 0.426 165 N N 4.227 122.926 118.700 -0.002 0.000 2.669 165 N HA -0.238 4.502 4.740 -0.000 0.000 0.266 165 N C 0.821 176.327 175.510 -0.007 0.000 1.024 165 N CA 1.270 54.318 53.050 -0.004 0.000 0.766 165 N CB -0.610 37.876 38.487 -0.002 0.000 0.898 165 N HN 0.878 nan 8.380 nan 0.000 0.548 166 R N -2.729 117.765 120.500 -0.010 0.000 3.963 166 R HA -0.197 4.143 4.340 -0.000 0.000 0.394 166 R C -0.467 175.822 176.300 -0.018 0.000 1.131 166 R CA 1.430 57.519 56.100 -0.018 0.000 1.059 166 R CB -1.663 28.622 30.300 -0.026 0.000 1.614 166 R HN 0.442 nan 8.270 nan 0.000 0.546 167 L N -0.189 121.030 121.223 -0.006 0.000 2.381 167 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 167 L C 0.228 177.101 176.870 0.006 0.000 0.997 167 L CA -1.073 53.768 54.840 0.002 0.000 0.818 167 L CB 2.202 44.268 42.059 0.012 0.000 1.310 167 L HN -0.016 nan 8.230 nan 0.000 0.416 168 c N 0.509 119.116 118.600 0.011 0.000 2.466 168 c HA 0.400 4.969 4.570 -0.000 0.000 0.379 168 c C 1.502 175.589 174.090 -0.005 0.000 1.251 168 c CA -0.291 56.042 56.329 0.007 0.000 2.263 168 c CB 0.841 43.361 42.510 0.017 0.000 2.511 168 c HN 0.919 nan 8.230 nan 0.000 0.573 169 T N -1.808 112.736 114.554 -0.015 0.000 3.132 169 T HA 0.071 4.421 4.350 -0.000 0.000 0.274 169 T C 0.159 174.824 174.700 -0.057 0.000 1.011 169 T CA -0.218 61.863 62.100 -0.031 0.000 0.899 169 T CB -0.527 68.331 68.868 -0.017 0.000 1.089 169 T HN 0.761 nan 8.240 nan 0.000 0.543 170 N N 1.715 120.381 118.700 -0.057 0.000 2.990 170 N HA 0.293 5.033 4.740 -0.000 0.000 0.288 170 N C -3.234 172.218 175.510 -0.096 0.000 1.624 170 N CA -2.082 50.932 53.050 -0.061 0.000 0.961 170 N CB 0.860 39.336 38.487 -0.019 0.000 1.259 170 N HN 0.228 nan 8.380 nan 0.000 0.489 171 P HA 0.032 nan 4.420 nan 0.000 0.271 171 P C 0.210 177.412 177.300 -0.163 0.000 1.216 171 P CA -0.372 62.554 63.100 -0.291 0.000 0.771 171 P CB 1.003 32.181 31.700 -0.869 0.000 0.864 172 c N 4.753 123.315 118.600 -0.064 0.000 2.585 172 c HA 0.164 4.734 4.570 -0.000 0.000 0.406 172 c C 1.829 175.890 174.090 -0.048 0.000 1.312 172 c CA -0.334 55.991 56.329 -0.006 0.000 1.924 172 c CB -1.362 41.188 42.510 0.067 0.000 2.578 172 c HN 0.485 nan 8.230 nan 0.000 0.580 173 N N 2.822 121.423 118.700 -0.165 0.000 2.515 173 N HA 0.055 4.795 4.740 -0.000 0.000 0.185 173 N C -0.587 174.626 175.510 -0.494 0.000 1.109 173 N CA 0.844 53.677 53.050 -0.361 0.000 0.903 173 N CB -0.067 38.100 38.487 -0.534 0.000 0.969 173 N HN 0.783 nan 8.380 nan 0.000 0.450 174 Y N 0.018 120.344 120.300 0.044 0.000 2.567 174 Y HA 0.441 4.990 4.550 -0.000 0.000 0.333 174 Y C 0.514 176.439 175.900 0.042 0.000 1.106 174 Y CA -1.065 57.062 58.100 0.045 0.000 1.157 174 Y CB 1.151 39.657 38.460 0.075 0.000 1.277 174 Y HN -0.225 nan 8.280 nan 0.000 0.490 175 N N 0.851 119.670 118.700 0.198 0.000 2.265 175 N HA 0.298 5.037 4.740 -0.000 0.000 0.300 175 N C -1.629 173.936 175.510 0.091 0.000 1.148 175 N CA -0.840 52.282 53.050 0.120 0.000 0.772 175 N CB 1.731 40.261 38.487 0.070 0.000 1.434 175 N HN 0.581 nan 8.380 nan 0.000 0.481 176 N N 0.650 119.392 118.700 0.070 0.000 2.498 176 N HA 0.176 4.916 4.740 -0.000 0.000 0.287 176 N C 0.163 175.646 175.510 -0.044 0.000 1.097 176 N CA -0.206 52.858 53.050 0.023 0.000 0.973 176 N CB 1.227 39.748 38.487 0.057 0.000 1.153 176 N HN 0.451 nan 8.380 nan 0.000 0.472 177 D N 0.505 120.789 120.400 -0.194 0.000 2.289 177 D HA 0.065 4.705 4.640 -0.000 0.000 0.207 177 D C -0.144 175.892 176.300 -0.439 0.000 0.966 177 D CA 0.980 54.733 54.000 -0.411 0.000 0.868 177 D CB 0.278 40.658 40.800 -0.699 0.000 0.943 177 D HN 0.422 nan 8.370 nan 0.000 0.514 178 F N -0.304 119.693 119.950 0.078 0.000 2.532 178 F HA 0.218 4.745 4.527 -0.000 0.000 0.321 178 F C 1.504 177.342 175.800 0.063 0.000 1.089 178 F CA -0.869 57.175 58.000 0.074 0.000 0.926 178 F CB 2.005 41.062 39.000 0.094 0.000 1.168 178 F HN -0.370 nan 8.300 nan 0.000 0.459 179 S N 1.013 116.875 115.700 0.270 0.000 2.474 179 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 179 S C 1.301 175.975 174.600 0.124 0.000 0.997 179 S CA 1.513 59.808 58.200 0.159 0.000 0.949 179 S CB -0.383 62.890 63.200 0.122 0.000 0.766 179 S HN 0.714 nan 8.310 nan 0.000 0.517 180 N N -0.161 118.622 118.700 0.139 0.000 2.238 180 N HA 0.132 4.872 4.740 -0.000 0.000 0.222 180 N C 1.037 176.601 175.510 0.090 0.000 1.133 180 N CA -0.118 52.982 53.050 0.084 0.000 0.854 180 N CB -1.470 37.042 38.487 0.043 0.000 1.041 180 N HN 0.217 nan 8.380 nan 0.000 0.510 181 c N 0.868 119.550 118.600 0.137 0.000 2.403 181 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 181 c C 2.512 176.617 174.090 0.025 0.000 1.248 181 c CA 0.924 57.317 56.329 0.107 0.000 1.762 181 c CB -0.769 41.806 42.510 0.109 0.000 2.014 181 c HN 0.575 nan 8.230 nan 0.000 0.486 182 K N 0.474 120.889 120.400 0.024 0.000 2.057 182 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 182 K C 2.095 178.688 176.600 -0.011 0.000 1.049 182 K CA 1.715 58.002 56.287 0.000 0.000 0.931 182 K CB -0.104 32.402 32.500 0.010 0.000 0.714 182 K HN 0.434 nan 8.250 nan 0.000 0.440 183 S N 1.099 116.798 115.700 -0.002 0.000 2.395 183 S HA -0.012 4.457 4.470 -0.000 0.000 0.225 183 S C 1.843 176.427 174.600 -0.027 0.000 1.027 183 S CA 0.701 58.895 58.200 -0.010 0.000 0.965 183 S CB -0.113 63.087 63.200 -0.001 0.000 0.812 183 S HN 0.232 nan 8.310 nan 0.000 0.482 184 L N 1.291 122.498 121.223 -0.028 0.000 2.046 184 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 184 L C 2.814 179.608 176.870 -0.127 0.000 1.077 184 L CA 1.311 56.109 54.840 -0.071 0.000 0.747 184 L CB -0.750 41.271 42.059 -0.063 0.000 0.896 184 L HN 0.325 nan 8.230 nan 0.000 0.432 185 A N 1.193 123.945 122.820 -0.114 0.000 1.898 185 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 185 A C 2.347 179.870 177.584 -0.102 0.000 1.181 185 A CA 1.883 53.838 52.037 -0.137 0.000 0.620 185 A CB -0.406 18.517 19.000 -0.128 0.000 0.819 185 A HN 0.533 nan 8.150 nan 0.000 0.442 186 K N -0.144 120.216 120.400 -0.066 0.000 2.217 186 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 186 K C 1.831 178.402 176.600 -0.048 0.000 1.051 186 K CA 1.597 57.855 56.287 -0.048 0.000 0.952 186 K CB -0.177 32.306 32.500 -0.029 0.000 0.736 186 K HN 0.284 nan 8.250 nan 0.000 0.453 187 K N 1.984 122.353 120.400 -0.051 0.000 2.103 187 K HA -0.054 4.265 4.320 -0.000 0.000 0.204 187 K C 1.824 178.391 176.600 -0.055 0.000 1.052 187 K CA 1.725 57.986 56.287 -0.043 0.000 0.945 187 K CB -0.032 32.448 32.500 -0.033 0.000 0.722 187 K HN 0.255 nan 8.250 nan 0.000 0.443 188 S N 0.133 115.781 115.700 -0.087 0.000 2.540 188 S HA 0.114 4.584 4.470 -0.000 0.000 0.218 188 S C -0.188 174.350 174.600 -0.104 0.000 0.977 188 S CA -0.200 57.937 58.200 -0.105 0.000 0.918 188 S CB -0.390 62.703 63.200 -0.178 0.000 0.806 188 S HN 0.396 nan 8.310 nan 0.000 0.496 189 K N -0.209 120.138 120.400 -0.090 0.000 2.948 189 K HA -0.250 4.070 4.320 -0.000 0.000 0.253 189 K C 0.201 176.737 176.600 -0.107 0.000 0.970 189 K CA 0.452 56.690 56.287 -0.082 0.000 0.716 189 K CB -3.297 29.169 32.500 -0.056 0.000 1.249 189 K HN 0.540 nan 8.250 nan 0.000 0.483 190 c N -0.792 117.714 118.600 -0.155 0.000 4.268 190 c HA -0.172 4.398 4.570 -0.000 0.000 0.299 190 c C 1.754 175.749 174.090 -0.158 0.000 1.429 190 c CA 1.387 57.592 56.329 -0.207 0.000 2.018 190 c CB -2.220 40.134 42.510 -0.260 0.000 1.277 190 c HN 0.784 nan 8.230 nan 0.000 0.767 191 Q N -0.033 119.690 119.800 -0.128 0.000 2.402 191 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 191 Q C 1.299 177.247 176.000 -0.087 0.000 0.919 191 Q CA 1.304 57.057 55.803 -0.083 0.000 0.923 191 Q CB 0.344 29.048 28.738 -0.057 0.000 1.048 191 Q HN 0.867 nan 8.270 nan 0.000 0.515 192 T N -1.542 112.921 114.554 -0.152 0.000 2.799 192 T HA 0.166 4.516 4.350 -0.000 0.000 0.286 192 T C 0.768 175.352 174.700 -0.194 0.000 0.973 192 T CA -0.700 61.303 62.100 -0.161 0.000 1.035 192 T CB 1.225 69.953 68.868 -0.233 0.000 0.932 192 T HN -0.033 nan 8.240 nan 0.000 0.469 193 E N 2.869 123.041 120.200 -0.047 0.000 2.110 193 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 193 E C 1.959 178.595 176.600 0.060 0.000 0.988 193 E CA 1.364 57.777 56.400 0.022 0.000 0.804 193 E CB -0.302 29.447 29.700 0.083 0.000 0.745 193 E HN 0.984 nan 8.360 nan 0.000 0.458 194 W N 0.981 122.304 121.300 0.037 0.000 2.425 194 W HA -0.016 4.644 4.660 -0.001 0.000 0.277 194 W C 1.608 178.165 176.519 0.063 0.000 1.231 194 W CA 0.418 57.794 57.345 0.052 0.000 1.248 194 W CB -0.770 28.724 29.460 0.057 0.000 1.117 194 W HN -0.061 nan 8.180 nan 0.000 0.568 195 I N 1.612 121.799 120.570 -0.639 0.000 2.353 195 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 195 I C 2.605 178.564 176.117 -0.263 0.000 1.119 195 I CA 1.309 62.243 61.300 -0.610 0.000 1.417 195 I CB -0.411 37.092 38.000 -0.827 0.000 1.078 195 I HN -0.150 nan 8.210 nan 0.000 0.421 196 K N 1.315 121.589 120.400 -0.210 0.000 2.147 196 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 196 K C 2.044 178.671 176.600 0.046 0.000 1.049 196 K CA 1.450 57.652 56.287 -0.141 0.000 0.936 196 K CB -0.074 32.404 32.500 -0.036 0.000 0.722 196 K HN 0.416 nan 8.250 nan 0.000 0.446 197 K N 0.127 120.571 120.400 0.074 0.000 2.314 197 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 197 K C 1.837 178.484 176.600 0.078 0.000 1.045 197 K CA 0.876 57.223 56.287 0.100 0.000 0.988 197 K CB 0.279 32.846 32.500 0.111 0.000 0.783 197 K HN -0.192 nan 8.250 nan 0.000 0.484 198 K N 0.232 120.684 120.400 0.087 0.000 2.308 198 K HA 0.200 4.520 4.320 -0.000 0.000 0.197 198 K C -0.248 176.351 176.600 -0.002 0.000 1.049 198 K CA 0.344 56.670 56.287 0.065 0.000 0.991 198 K CB 0.711 33.383 32.500 0.287 0.000 0.836 198 K HN 0.198 nan 8.250 nan 0.000 0.500 199 c N 2.408 121.003 118.600 -0.008 0.000 2.987 199 c HA 0.362 4.932 4.570 -0.000 0.000 0.262 199 c C -1.799 172.229 174.090 -0.103 0.000 1.531 199 c CA -1.313 54.995 56.329 -0.037 0.000 1.571 199 c CB 0.618 43.105 42.510 -0.038 0.000 2.381 199 c HN 0.332 nan 8.230 nan 0.000 0.519 200 P HA -0.115 nan 4.420 nan 0.000 0.217 200 P C 1.592 178.849 177.300 -0.072 0.000 1.151 200 P CA 1.851 64.931 63.100 -0.034 0.000 0.828 200 P CB 0.300 31.998 31.700 -0.005 0.000 0.788 201 A N 0.352 123.191 122.820 0.033 0.000 1.877 201 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 201 A C 2.516 180.060 177.584 -0.066 0.000 1.186 201 A CA 2.216 54.296 52.037 0.071 0.000 0.620 201 A CB -1.611 17.460 19.000 0.117 0.000 0.822 201 A HN 0.172 nan 8.150 nan 0.000 0.443 202 S N -1.492 114.150 115.700 -0.097 0.000 2.423 202 S HA -0.147 4.322 4.470 -0.000 0.000 0.231 202 S C 1.750 176.205 174.600 -0.243 0.000 1.014 202 S CA 1.320 59.439 58.200 -0.134 0.000 0.965 202 S CB -0.478 62.669 63.200 -0.088 0.000 0.785 202 S HN 0.717 nan 8.310 nan 0.000 0.495 203 c N -0.377 117.990 118.600 -0.389 0.000 2.527 203 c HA 0.307 4.877 4.570 -0.000 0.000 0.280 203 c C 1.579 175.267 174.090 -0.670 0.000 1.353 203 c CA -0.164 55.797 56.329 -0.612 0.000 1.749 203 c CB -1.027 40.907 42.510 -0.961 0.000 2.088 203 c HN 0.556 nan 8.230 nan 0.000 0.508 204 F N -0.678 119.128 119.950 -0.239 0.000 2.706 204 F HA 0.304 4.831 4.527 -0.000 0.000 0.308 204 F C 0.821 176.498 175.800 -0.205 0.000 1.095 204 F CA -0.552 57.328 58.000 -0.199 0.000 1.244 204 F CB -0.402 38.396 39.000 -0.338 0.000 1.063 204 F HN 0.054 nan 8.300 nan 0.000 0.582 205 c N 0.550 119.011 118.600 -0.232 0.000 2.298 205 c HA 0.599 5.169 4.570 -0.000 0.000 0.323 205 c C -0.322 173.488 174.090 -0.467 0.000 1.284 205 c CA -0.606 55.622 56.329 -0.168 0.000 1.577 205 c CB -0.722 41.805 42.510 0.029 0.000 2.249 205 c HN 0.313 nan 8.230 nan 0.000 0.497 206 H N 1.081 120.200 119.070 0.082 0.000 2.589 206 H HA 0.327 4.883 4.556 -0.000 0.000 0.351 206 H C 0.170 175.523 175.328 0.043 0.000 1.074 206 H CA -0.473 55.605 56.048 0.050 0.000 1.203 206 H CB 0.589 30.376 29.762 0.041 0.000 1.558 206 H HN 0.785 nan 8.280 nan 0.000 0.522 207 N N 1.120 119.899 118.700 0.133 0.000 2.727 207 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 207 N C -0.846 174.696 175.510 0.055 0.000 1.048 207 N CA 0.551 53.648 53.050 0.079 0.000 0.714 207 N CB -0.472 38.058 38.487 0.071 0.000 0.959 207 N HN 0.372 nan 8.380 nan 0.000 0.544 208 K N 0.055 120.483 120.400 0.047 0.000 2.350 208 K HA 0.618 4.938 4.320 -0.000 0.000 0.241 208 K C -0.291 176.334 176.600 0.042 0.000 0.994 208 K CA -0.628 55.678 56.287 0.031 0.000 0.839 208 K CB 1.499 34.015 32.500 0.028 0.000 1.244 208 K HN 0.081 nan 8.250 nan 0.000 0.443 209 I N 3.099 123.695 120.570 0.043 0.000 2.352 209 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 209 I C -0.136 176.053 176.117 0.121 0.000 1.036 209 I CA -0.049 61.308 61.300 0.094 0.000 1.336 209 I CB 0.406 38.474 38.000 0.113 0.000 1.407 209 I HN 0.352 nan 8.210 nan 0.000 0.497 210 I N 0.000 120.671 120.570 0.168 0.000 2.984 210 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 210 I CA 0.000 61.409 61.300 0.181 0.000 1.566 210 I CB 0.000 38.071 38.000 0.119 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494