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_A 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 0.000 175.416 175.510 -0.156 0.000 1.280 4 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 4 N CB 0.000 38.362 38.487 -0.208 0.000 1.341 5 Y N 2.649 122.870 120.300 -0.131 0.000 2.274 5 Y HA -0.054 4.508 4.550 0.019 0.000 0.290 5 Y C 1.931 177.587 175.900 -0.406 0.000 1.145 5 Y CA 1.167 59.171 58.100 -0.160 0.000 1.203 5 Y CB -0.315 38.114 38.460 -0.052 0.000 0.984 5 Y HN 0.505 nan 8.280 nan 0.000 0.533 6 Q N 1.172 120.170 119.800 -1.337 0.000 2.020 6 Q HA -0.177 4.176 4.340 0.021 0.000 0.202 6 Q C 2.299 177.872 176.000 -0.712 0.000 0.982 6 Q CA 1.861 56.723 55.803 -1.567 0.000 0.838 6 Q CB -0.257 27.203 28.738 -2.131 0.000 0.899 6 Q HN 0.579 nan 8.270 nan 0.000 0.423 7 K N 0.945 121.047 120.400 -0.496 0.000 2.032 7 K HA -0.264 4.068 4.320 0.021 0.000 0.209 7 K C 2.033 178.558 176.600 -0.125 0.000 1.048 7 K CA 1.675 57.819 56.287 -0.237 0.000 0.927 7 K CB 0.021 32.408 32.500 -0.188 0.000 0.712 7 K HN 0.013 nan 8.250 nan 0.000 0.441 8 E N 0.835 120.969 120.200 -0.111 0.000 2.077 8 E HA -0.151 4.211 4.350 0.021 0.000 0.193 8 E C 1.814 178.439 176.600 0.043 0.000 0.989 8 E CA 1.419 57.815 56.400 -0.007 0.000 0.800 8 E CB -0.115 29.615 29.700 0.051 0.000 0.746 8 E HN 0.410 nan 8.360 nan 0.000 0.452 9 I N -0.652 119.920 120.570 0.003 0.000 2.202 9 I HA -0.234 3.949 4.170 0.021 0.000 0.242 9 I C 2.142 178.429 176.117 0.283 0.000 1.091 9 I CA 0.713 62.093 61.300 0.135 0.000 1.368 9 I CB -0.131 37.883 38.000 0.023 0.000 1.058 9 I HN 0.049 nan 8.210 nan 0.000 0.410 10 V N 0.630 120.643 119.914 0.166 0.000 2.379 10 V HA -0.257 3.875 4.120 0.021 0.000 0.245 10 V C 1.992 178.176 176.094 0.149 0.000 1.044 10 V CA 1.887 64.291 62.300 0.175 0.000 1.036 10 V CB -0.639 31.258 31.823 0.123 0.000 0.664 10 V HN 0.371 nan 8.190 nan 0.000 0.453 11 D N -0.035 120.414 120.400 0.082 0.000 2.144 11 D HA -0.171 4.482 4.640 0.021 0.000 0.199 11 D C 2.126 178.466 176.300 0.066 0.000 0.984 11 D CA 1.239 55.273 54.000 0.057 0.000 0.834 11 D CB -0.204 40.608 40.800 0.020 0.000 0.955 11 D HN 0.300 nan 8.370 nan 0.000 0.465 12 K N 0.256 120.705 120.400 0.082 0.000 2.026 12 K HA -0.140 4.193 4.320 0.021 0.000 0.208 12 K C 1.886 178.503 176.600 0.029 0.000 1.048 12 K CA 1.420 57.729 56.287 0.038 0.000 0.929 12 K CB -0.483 32.035 32.500 0.030 0.000 0.713 12 K HN 0.211 nan 8.250 nan 0.000 0.439 13 H N 0.007 119.142 119.070 0.107 0.000 2.321 13 H HA -0.018 4.553 4.556 0.025 0.000 0.300 13 H C 1.769 177.150 175.328 0.088 0.000 1.087 13 H CA 2.008 58.140 56.048 0.140 0.000 1.319 13 H CB -0.119 29.763 29.762 0.200 0.000 1.379 13 H HN 0.280 nan 8.280 nan 0.000 0.501 14 N N 0.244 119.060 118.700 0.194 0.000 2.166 14 N HA -0.121 4.632 4.740 0.021 0.000 0.186 14 N C 1.992 177.531 175.510 0.048 0.000 1.019 14 N CA 1.085 54.199 53.050 0.108 0.000 0.856 14 N CB -0.476 38.063 38.487 0.087 0.000 0.993 14 N HN 0.404 nan 8.380 nan 0.000 0.426 15 A N 1.227 124.062 122.820 0.024 0.000 1.883 15 A HA -0.091 4.242 4.320 0.021 0.000 0.217 15 A C 2.400 179.950 177.584 -0.056 0.000 1.186 15 A CA 1.060 53.085 52.037 -0.020 0.000 0.624 15 A CB -0.782 18.198 19.000 -0.034 0.000 0.822 15 A HN 0.225 nan 8.150 nan 0.000 0.444 16 L N -1.370 119.801 121.223 -0.087 0.000 2.056 16 L HA -0.147 4.205 4.340 0.021 0.000 0.207 16 L C 2.854 179.707 176.870 -0.029 0.000 1.078 16 L CA 1.362 56.097 54.840 -0.175 0.000 0.749 16 L CB -0.397 41.485 42.059 -0.295 0.000 0.901 16 L HN 0.327 nan 8.230 nan 0.000 0.433 17 R N 0.169 120.688 120.500 0.032 0.000 2.115 17 R HA -0.149 4.203 4.340 0.021 0.000 0.230 17 R C 2.280 178.558 176.300 -0.037 0.000 1.111 17 R CA 1.404 57.522 56.100 0.031 0.000 0.976 17 R CB -0.246 30.098 30.300 0.073 0.000 0.870 17 R HN 0.439 nan 8.270 nan 0.000 0.445 18 R N -0.488 119.997 120.500 -0.025 0.000 2.276 18 R HA 0.142 4.494 4.340 0.021 0.000 0.196 18 R C 0.680 176.954 176.300 -0.044 0.000 0.961 18 R CA 1.001 57.078 56.100 -0.039 0.000 1.024 18 R CB 0.356 30.644 30.300 -0.019 0.000 0.940 18 R HN -0.093 nan 8.270 nan 0.000 0.480 19 S N 1.082 116.761 115.700 -0.034 0.000 2.568 19 S HA 0.137 4.620 4.470 0.021 0.000 0.232 19 S C 0.508 175.121 174.600 0.022 0.000 0.975 19 S CA -0.235 57.955 58.200 -0.016 0.000 0.949 19 S CB 0.728 63.911 63.200 -0.027 0.000 0.829 19 S HN 0.309 nan 8.310 nan 0.000 0.479 20 V N 0.517 120.435 119.914 0.006 0.000 2.872 20 V HA 0.469 4.602 4.120 0.021 0.000 0.307 20 V C -0.221 175.916 176.094 0.071 0.000 1.072 20 V CA -0.239 62.107 62.300 0.077 0.000 1.148 20 V CB 0.422 32.192 31.823 -0.088 0.000 0.954 20 V HN -0.015 nan 8.190 nan 0.000 0.490 21 K N 4.011 124.510 120.400 0.165 0.000 2.471 21 K HA 0.573 4.905 4.320 0.021 0.000 0.252 21 K C -2.497 174.210 176.600 0.178 0.000 0.938 21 K CA -1.571 54.791 56.287 0.126 0.000 0.796 21 K CB 1.838 34.396 32.500 0.097 0.000 1.161 21 K HN 0.784 nan 8.250 nan 0.000 0.425 22 P HA 0.052 nan 4.420 nan 0.000 0.270 22 P C -0.099 177.237 177.300 0.061 0.000 1.223 22 P CA -0.219 62.880 63.100 -0.003 0.000 0.785 22 P CB 0.184 31.769 31.700 -0.191 0.000 0.923 23 T N -1.780 112.776 114.554 0.003 0.000 2.856 23 T HA 0.451 4.813 4.350 0.021 0.000 0.306 23 T C 0.232 174.913 174.700 -0.030 0.000 1.062 23 T CA -0.669 61.408 62.100 -0.039 0.000 1.083 23 T CB 0.256 69.105 68.868 -0.033 0.000 0.984 23 T HN 0.591 nan 8.240 nan 0.000 0.542 24 A N 1.871 124.601 122.820 -0.149 0.000 2.317 24 A HA 0.572 4.905 4.320 0.021 0.000 0.327 24 A C 1.250 178.813 177.584 -0.036 0.000 1.178 24 A CA -1.149 50.822 52.037 -0.109 0.000 0.817 24 A CB 0.864 19.607 19.000 -0.429 0.000 1.189 24 A HN 1.009 nan 8.150 nan 0.000 0.489 25 R N 1.179 121.688 120.500 0.016 0.000 2.280 25 R HA 0.037 4.389 4.340 0.021 0.000 0.195 25 R C 0.025 176.322 176.300 -0.005 0.000 0.935 25 R CA 0.997 57.094 56.100 -0.004 0.000 1.033 25 R CB 0.077 30.374 30.300 -0.005 0.000 0.964 25 R HN 0.611 nan 8.270 nan 0.000 0.489 26 N N 0.281 118.985 118.700 0.007 0.000 2.305 26 N HA 0.057 4.810 4.740 0.021 0.000 0.248 26 N C -0.534 175.048 175.510 0.120 0.000 1.290 26 N CA -0.548 52.523 53.050 0.035 0.000 0.873 26 N CB 0.293 38.761 38.487 -0.032 0.000 1.261 26 N HN 0.029 nan 8.380 nan 0.000 0.504 27 M N 1.641 121.277 119.600 0.061 0.000 2.227 27 M HA 0.277 4.769 4.480 0.021 0.000 0.349 27 M C -0.697 175.641 176.300 0.063 0.000 1.443 27 M CA -0.143 55.195 55.300 0.063 0.000 1.110 27 M CB 0.229 32.803 32.600 -0.043 0.000 1.773 27 M HN 0.134 nan 8.290 nan 0.000 0.463 28 L N 4.209 125.485 121.223 0.088 0.000 2.395 28 L HA 0.304 4.656 4.340 0.021 0.000 0.269 28 L C 0.467 177.383 176.870 0.077 0.000 1.133 28 L CA -0.384 54.497 54.840 0.068 0.000 0.812 28 L CB 0.970 43.070 42.059 0.068 0.000 1.125 28 L HN 0.622 nan 8.230 nan 0.000 0.452 29 Q N 2.808 122.646 119.800 0.062 0.000 2.332 29 Q HA 0.233 4.585 4.340 0.021 0.000 0.263 29 Q C -0.826 175.233 176.000 0.097 0.000 0.979 29 Q CA -0.127 55.717 55.803 0.069 0.000 0.885 29 Q CB 0.858 29.624 28.738 0.047 0.000 1.218 29 Q HN 0.527 nan 8.270 nan 0.000 0.405 30 M N 4.109 123.767 119.600 0.098 0.000 2.277 30 M HA 0.307 4.800 4.480 0.021 0.000 0.350 30 M C -0.427 175.919 176.300 0.076 0.000 1.180 30 M CA -0.142 55.209 55.300 0.085 0.000 1.103 30 M CB 1.237 33.877 32.600 0.066 0.000 1.577 30 M HN 0.516 nan 8.290 nan 0.000 0.459 31 K N 1.570 122.008 120.400 0.064 0.000 2.395 31 K HA 0.373 4.705 4.320 0.021 0.000 0.247 31 K C -1.227 175.422 176.600 0.081 0.000 0.973 31 K CA -0.905 55.434 56.287 0.086 0.000 0.828 31 K CB 1.889 34.440 32.500 0.085 0.000 1.272 31 K HN 0.727 nan 8.250 nan 0.000 0.439 32 W N 3.616 124.865 121.300 -0.085 0.000 2.264 32 W HA 0.033 4.704 4.660 0.019 0.000 0.331 32 W C -0.762 175.710 176.519 -0.080 0.000 1.364 32 W CA 0.438 57.718 57.345 -0.108 0.000 1.253 32 W CB 0.765 30.154 29.460 -0.119 0.000 1.215 32 W HN 0.709 nan 8.180 nan 0.000 0.561 33 N N 3.593 122.010 118.700 -0.472 0.000 2.407 33 N HA 0.048 4.800 4.740 0.021 0.000 0.277 33 N C 0.353 175.636 175.510 -0.378 0.000 0.995 33 N CA -0.148 52.725 53.050 -0.294 0.000 0.903 33 N CB 1.828 40.164 38.487 -0.252 0.000 1.218 33 N HN 0.310 nan 8.380 nan 0.000 0.487 34 S N 1.758 117.410 115.700 -0.080 0.000 2.370 34 S HA -0.179 4.304 4.470 0.021 0.000 0.226 34 S C 1.438 176.050 174.600 0.021 0.000 1.033 34 S CA 1.133 59.352 58.200 0.032 0.000 1.011 34 S CB -0.411 62.858 63.200 0.115 0.000 0.852 34 S HN 0.752 nan 8.310 nan 0.000 0.457 35 H N 0.571 119.588 119.070 -0.089 0.000 2.321 35 H HA -0.015 4.553 4.556 0.021 0.000 0.300 35 H C 2.200 177.458 175.328 -0.116 0.000 1.087 35 H CA 1.173 57.175 56.048 -0.076 0.000 1.319 35 H CB -0.200 29.520 29.762 -0.070 0.000 1.379 35 H HN 0.403 nan 8.280 nan 0.000 0.501 36 A N 0.828 123.627 122.820 -0.034 0.000 1.930 36 A HA -0.068 4.265 4.320 0.021 0.000 0.217 36 A C 2.539 180.013 177.584 -0.184 0.000 1.175 36 A CA 1.279 53.220 52.037 -0.161 0.000 0.627 36 A CB -1.055 17.758 19.000 -0.312 0.000 0.815 36 A HN 0.610 nan 8.150 nan 0.000 0.443 37 A N -0.619 122.031 122.820 -0.282 0.000 1.883 37 A HA -0.256 4.076 4.320 0.021 0.000 0.217 37 A C 2.205 179.810 177.584 0.034 0.000 1.186 37 A CA 1.901 53.825 52.037 -0.188 0.000 0.624 37 A CB -0.670 18.259 19.000 -0.119 0.000 0.822 37 A HN 0.658 nan 8.150 nan 0.000 0.444 38 Q N -0.337 119.494 119.800 0.052 0.000 2.096 38 Q HA -0.241 4.111 4.340 0.021 0.000 0.204 38 Q C 1.749 177.801 176.000 0.086 0.000 0.982 38 Q CA 1.904 57.750 55.803 0.072 0.000 0.850 38 Q CB -0.189 28.563 28.738 0.024 0.000 0.901 38 Q HN 0.676 nan 8.270 nan 0.000 0.422 39 N N 0.285 119.040 118.700 0.091 0.000 2.120 39 N HA -0.145 4.607 4.740 0.021 0.000 0.188 39 N C 1.571 177.163 175.510 0.136 0.000 1.024 39 N CA 1.399 54.511 53.050 0.103 0.000 0.852 39 N CB -0.460 38.069 38.487 0.071 0.000 1.003 39 N HN 0.364 nan 8.380 nan 0.000 0.424 40 A N 1.254 124.140 122.820 0.110 0.000 1.930 40 A HA -0.141 4.191 4.320 0.021 0.000 0.217 40 A C 2.190 179.917 177.584 0.237 0.000 1.175 40 A CA 1.457 53.602 52.037 0.179 0.000 0.627 40 A CB -0.415 18.654 19.000 0.116 0.000 0.815 40 A HN 0.315 nan 8.150 nan 0.000 0.443 41 K N -0.299 120.211 120.400 0.185 0.000 2.057 41 K HA -0.125 4.207 4.320 0.021 0.000 0.206 41 K C 2.148 178.836 176.600 0.146 0.000 1.050 41 K CA 1.327 57.713 56.287 0.166 0.000 0.935 41 K CB -0.171 32.416 32.500 0.144 0.000 0.715 41 K HN 0.415 nan 8.250 nan 0.000 0.439 42 R N -0.534 120.060 120.500 0.157 0.000 2.148 42 R HA -0.118 4.235 4.340 0.021 0.000 0.227 42 R C 2.102 178.525 176.300 0.205 0.000 1.103 42 R CA 1.396 57.584 56.100 0.147 0.000 0.983 42 R CB -0.230 30.156 30.300 0.143 0.000 0.874 42 R HN 0.490 nan 8.270 nan 0.000 0.451 43 W N 0.857 122.192 121.300 0.059 0.000 2.444 43 W HA -0.026 4.645 4.660 0.019 0.000 0.308 43 W C 1.990 178.552 176.519 0.071 0.000 1.183 43 W CA 1.121 58.505 57.345 0.064 0.000 1.340 43 W CB -0.157 29.348 29.460 0.074 0.000 1.138 43 W HN 0.129 nan 8.180 nan 0.000 0.510 44 A N 0.821 123.715 122.820 0.123 0.000 1.940 44 A HA -0.265 4.067 4.320 0.021 0.000 0.219 44 A C 1.436 178.969 177.584 -0.086 0.000 1.176 44 A CA 2.271 54.320 52.037 0.020 0.000 0.631 44 A CB -1.064 18.019 19.000 0.139 0.000 0.814 44 A HN 0.259 nan 8.150 nan 0.000 0.446 45 D N -0.812 119.557 120.400 -0.051 0.000 2.378 45 D HA -0.037 4.616 4.640 0.021 0.000 0.222 45 D C 1.784 178.007 176.300 -0.127 0.000 0.980 45 D CA 0.618 54.577 54.000 -0.069 0.000 0.907 45 D CB -0.192 40.596 40.800 -0.021 0.000 0.899 45 D HN 0.484 nan 8.370 nan 0.000 0.527 46 R N -0.827 119.539 120.500 -0.223 0.000 2.317 46 R HA 0.140 4.493 4.340 0.021 0.000 0.208 46 R C 0.544 176.667 176.300 -0.296 0.000 0.914 46 R CA -0.041 55.888 56.100 -0.285 0.000 1.060 46 R CB 0.035 30.071 30.300 -0.439 0.000 1.015 46 R HN -0.024 nan 8.270 nan 0.000 0.498 47 c N 1.521 119.962 118.600 -0.264 0.000 4.268 47 c HA -0.138 4.445 4.570 0.021 0.000 0.299 47 c C 0.007 173.988 174.090 -0.181 0.000 1.429 47 c CA 0.746 56.959 56.329 -0.195 0.000 2.018 47 c CB -2.606 39.812 42.510 -0.154 0.000 1.277 47 c HN 0.409 nan 8.230 nan 0.000 0.767 48 T N 0.640 115.033 114.554 -0.268 0.000 2.792 48 T HA 0.452 4.814 4.350 0.021 0.000 0.280 48 T C -0.427 174.272 174.700 -0.001 0.000 0.990 48 T CA -0.207 61.792 62.100 -0.168 0.000 0.960 48 T CB 0.978 69.684 68.868 -0.271 0.000 0.939 48 T HN 0.162 nan 8.240 nan 0.000 0.439 49 F N 4.432 124.353 119.950 -0.048 0.000 2.515 49 F HA 0.608 5.147 4.527 0.020 0.000 0.353 49 F C 0.174 176.023 175.800 0.081 0.000 1.213 49 F CA -1.065 56.947 58.000 0.020 0.000 1.194 49 F CB -0.946 38.052 39.000 -0.004 0.000 1.488 49 F HN 0.716 nan 8.300 nan 0.000 0.619 50 A N 3.918 126.693 122.820 -0.076 0.000 2.599 50 A HA 0.362 4.694 4.320 0.021 0.000 0.294 50 A C -1.343 176.340 177.584 0.165 0.000 1.055 50 A CA -0.810 51.205 52.037 -0.037 0.000 0.683 50 A CB 0.723 19.827 19.000 0.173 0.000 1.278 50 A HN 0.502 nan 8.150 nan 0.000 0.412 51 H N 1.565 120.664 119.070 0.048 0.000 2.848 51 H HA 0.307 4.875 4.556 0.020 0.000 0.341 51 H C 1.161 176.275 175.328 -0.357 0.000 1.060 51 H CA 1.282 57.283 56.048 -0.079 0.000 1.444 51 H CB 1.179 30.872 29.762 -0.115 0.000 1.446 51 H HN 0.835 nan 8.280 nan 0.000 0.583 52 S N 3.935 119.113 115.700 -0.869 0.000 2.585 52 S HA 0.194 4.676 4.470 0.021 0.000 0.273 52 S C -2.554 171.670 174.600 -0.627 0.000 1.339 52 S CA -1.414 55.868 58.200 -1.530 0.000 1.028 52 S CB 0.770 62.901 63.200 -1.780 0.000 0.906 52 S HN 0.348 nan 8.310 nan 0.000 0.528 53 P HA 0.230 nan 4.420 nan 0.000 0.268 53 P C -1.975 175.192 177.300 -0.221 0.000 1.204 53 P CA -1.327 61.629 63.100 -0.240 0.000 0.768 53 P CB -0.045 31.569 31.700 -0.143 0.000 0.842 54 P HA -0.203 nan 4.420 nan 0.000 0.216 54 P C 0.707 177.933 177.300 -0.123 0.000 1.150 54 P CA 1.593 64.600 63.100 -0.155 0.000 0.843 54 P CB -0.215 31.404 31.700 -0.136 0.000 0.787 55 N N -1.785 116.856 118.700 -0.098 0.000 2.459 55 N HA -0.088 4.665 4.740 0.021 0.000 0.181 55 N C 1.362 176.838 175.510 -0.056 0.000 1.046 55 N CA 1.462 54.472 53.050 -0.067 0.000 0.904 55 N CB -0.730 37.730 38.487 -0.046 0.000 0.964 55 N HN 0.290 nan 8.380 nan 0.000 0.444 56 T N -1.737 112.770 114.554 -0.077 0.000 3.100 56 T HA 0.052 4.415 4.350 0.021 0.000 0.253 56 T C 0.616 175.285 174.700 -0.052 0.000 1.118 56 T CA -0.157 61.914 62.100 -0.049 0.000 1.058 56 T CB -0.075 68.758 68.868 -0.058 0.000 0.953 56 T HN 0.233 nan 8.240 nan 0.000 0.515 57 R N 1.726 122.169 120.500 -0.095 0.000 2.651 57 R HA 0.481 4.833 4.340 0.021 0.000 0.282 57 R C -0.728 175.500 176.300 -0.119 0.000 1.565 57 R CA -0.690 55.349 56.100 -0.101 0.000 1.661 57 R CB 0.147 30.365 30.300 -0.136 0.000 1.189 57 R HN 0.282 nan 8.270 nan 0.000 0.621 58 T N -2.247 112.239 114.554 -0.113 0.000 2.893 58 T HA 0.502 4.865 4.350 0.021 0.000 0.291 58 T C -0.349 174.166 174.700 -0.308 0.000 1.028 58 T CA -0.848 61.154 62.100 -0.163 0.000 0.995 58 T CB 2.215 71.017 68.868 -0.110 0.000 1.051 58 T HN 0.054 nan 8.240 nan 0.000 0.470 59 V N 3.107 122.788 119.914 -0.389 0.000 2.305 59 V HA 0.656 4.788 4.120 0.021 0.000 0.275 59 V C 1.299 177.193 176.094 -0.332 0.000 1.020 59 V CA 0.449 62.359 62.300 -0.651 0.000 0.811 59 V CB -0.143 31.364 31.823 -0.528 0.000 1.031 59 V HN 1.558 nan 8.190 nan 0.000 0.439 60 G N 5.329 113.995 108.800 -0.224 0.000 2.561 60 G HA2 -0.316 3.657 3.960 0.021 0.000 0.289 60 G HA3 -0.316 3.657 3.960 0.021 0.000 0.289 60 G C 0.835 175.692 174.900 -0.072 0.000 1.169 60 G CA 0.744 45.796 45.100 -0.080 0.000 0.980 60 G HN 0.571 nan 8.290 nan 0.000 0.550 61 K N 0.267 120.635 120.400 -0.053 0.000 2.400 61 K HA 0.307 4.639 4.320 0.021 0.000 0.194 61 K C 1.024 177.590 176.600 -0.056 0.000 1.033 61 K CA -0.093 56.172 56.287 -0.037 0.000 1.021 61 K CB 0.013 32.512 32.500 -0.001 0.000 0.808 61 K HN 0.374 nan 8.250 nan 0.000 0.505 62 L N 2.777 123.947 121.223 -0.087 0.000 2.410 62 L HA 0.089 4.442 4.340 0.021 0.000 0.273 62 L C 0.279 177.074 176.870 -0.124 0.000 1.144 62 L CA -0.114 54.665 54.840 -0.102 0.000 0.863 62 L CB 0.285 42.265 42.059 -0.132 0.000 1.140 62 L HN 0.009 nan 8.230 nan 0.000 0.463 63 R N 2.596 123.029 120.500 -0.111 0.000 2.254 63 R HA 0.360 4.712 4.340 0.021 0.000 0.318 63 R C -0.868 175.345 176.300 -0.145 0.000 1.031 63 R CA -0.580 55.446 56.100 -0.125 0.000 0.905 63 R CB 0.989 31.221 30.300 -0.113 0.000 1.050 63 R HN 0.607 nan 8.270 nan 0.000 0.456 64 c N 2.086 120.596 118.600 -0.151 0.000 2.370 64 c HA 0.538 5.121 4.570 0.021 0.000 0.354 64 c C 1.390 175.399 174.090 -0.136 0.000 1.218 64 c CA -0.629 55.613 56.329 -0.145 0.000 2.154 64 c CB 1.103 43.522 42.510 -0.153 0.000 2.391 64 c HN 0.929 nan 8.230 nan 0.000 0.540 65 G N 0.637 109.371 108.800 -0.110 0.000 2.543 65 G HA2 0.570 4.542 3.960 0.021 0.000 0.290 65 G HA3 0.570 4.542 3.960 0.021 0.000 0.290 65 G C -1.073 173.838 174.900 0.018 0.000 1.310 65 G CA -0.082 44.943 45.100 -0.125 0.000 1.025 65 G HN 0.842 nan 8.290 nan 0.000 0.502 66 E N -1.099 119.110 120.200 0.016 0.000 2.347 66 E HA 0.188 4.550 4.350 0.021 0.000 0.285 66 E C -1.416 175.291 176.600 0.177 0.000 0.925 66 E CA -0.552 55.936 56.400 0.147 0.000 0.779 66 E CB 1.365 31.133 29.700 0.114 0.000 1.233 66 E HN 0.569 nan 8.360 nan 0.000 0.414 67 N N 4.115 122.890 118.700 0.125 0.000 2.361 67 N HA 0.557 5.310 4.740 0.021 0.000 0.302 67 N C -0.798 174.685 175.510 -0.046 0.000 1.074 67 N CA -0.547 52.356 53.050 -0.246 0.000 0.850 67 N CB 1.608 39.285 38.487 -1.350 0.000 1.228 67 N HN 0.277 nan 8.380 nan 0.000 0.491 68 I N 1.082 121.746 120.570 0.157 0.000 2.828 68 I HA 0.527 4.709 4.170 0.021 0.000 0.302 68 I C -1.392 175.321 176.117 0.993 0.000 1.101 68 I CA -0.884 60.772 61.300 0.592 0.000 1.031 68 I CB 2.063 40.268 38.000 0.341 0.000 1.231 68 I HN 0.453 nan 8.210 nan 0.000 0.427 69 F N 5.278 125.688 119.950 0.765 0.000 2.588 69 F HA 0.622 5.161 4.527 0.021 0.000 0.314 69 F C -1.357 174.572 175.800 0.215 0.000 1.134 69 F CA -0.580 57.682 58.000 0.437 0.000 0.961 69 F CB 1.989 41.059 39.000 0.117 0.000 1.239 69 F HN 0.400 nan 8.300 nan 0.000 0.448 70 M N 5.743 124.819 119.600 -0.874 0.000 2.326 70 M HA 0.670 5.162 4.480 0.021 0.000 0.306 70 M C -1.493 174.235 176.300 -0.952 0.000 1.054 70 M CA -0.221 54.591 55.300 -0.814 0.000 0.922 70 M CB 1.817 33.786 32.600 -1.052 0.000 1.632 70 M HN 0.732 nan 8.290 nan 0.000 0.436 71 S N 1.368 116.821 115.700 -0.412 0.000 2.627 71 S HA 0.516 4.999 4.470 0.021 0.000 0.283 71 S C 0.182 174.832 174.600 0.084 0.000 1.127 71 S CA -0.252 57.866 58.200 -0.138 0.000 0.863 71 S CB 1.651 65.000 63.200 0.249 0.000 1.121 71 S HN 0.765 nan 8.310 nan 0.000 0.479 72 S N -0.178 115.571 115.700 0.083 0.000 2.575 72 S HA 0.220 4.702 4.470 0.021 0.000 0.215 72 S C 0.147 174.842 174.600 0.158 0.000 0.966 72 S CA -0.260 58.017 58.200 0.128 0.000 0.911 72 S CB -0.372 62.853 63.200 0.042 0.000 0.780 72 S HN 0.645 nan 8.310 nan 0.000 0.514 73 Q N 1.431 121.217 119.800 -0.023 0.000 2.423 73 Q HA 0.544 4.897 4.340 0.021 0.000 0.278 73 Q C -3.121 172.324 176.000 -0.925 0.000 1.097 73 Q CA -2.305 53.245 55.803 -0.422 0.000 0.809 73 Q CB 2.011 30.482 28.738 -0.446 0.000 1.391 73 Q HN 0.133 nan 8.270 nan 0.000 0.428 74 P HA 0.376 nan 4.420 nan 0.000 0.278 74 P C -0.990 175.833 177.300 -0.796 0.000 1.238 74 P CA -0.122 62.336 63.100 -1.070 0.000 0.794 74 P CB 0.540 31.715 31.700 -0.875 0.000 0.955 75 F N 1.681 121.504 119.950 -0.211 0.000 2.561 75 F HA 0.456 4.998 4.527 0.024 0.000 0.321 75 F C -1.684 173.935 175.800 -0.301 0.000 1.065 75 F CA -2.145 55.685 58.000 -0.283 0.000 0.934 75 F CB 1.265 40.029 39.000 -0.393 0.000 1.215 75 F HN 0.201 nan 8.300 nan 0.000 0.471 76 P HA 0.003 nan 4.420 nan 0.000 0.274 76 P C 0.340 177.587 177.300 -0.088 0.000 1.231 76 P CA -0.177 62.911 63.100 -0.020 0.000 0.790 76 P CB 0.880 32.597 31.700 0.028 0.000 0.951 77 W N 1.294 122.586 121.300 -0.014 0.000 2.318 77 W HA -0.254 4.417 4.660 0.018 0.000 0.313 77 W C 2.839 179.272 176.519 -0.143 0.000 1.221 77 W CA 2.295 59.612 57.345 -0.047 0.000 1.266 77 W CB -0.905 28.631 29.460 0.126 0.000 1.150 77 W HN 0.448 nan 8.180 nan 0.000 0.496 78 S N -0.438 115.355 115.700 0.156 0.000 2.387 78 S HA -0.174 4.309 4.470 0.021 0.000 0.230 78 S C 1.969 176.495 174.600 -0.123 0.000 1.035 78 S CA 1.492 59.703 58.200 0.018 0.000 1.014 78 S CB -1.318 61.893 63.200 0.019 0.000 0.836 78 S HN 0.289 nan 8.310 nan 0.000 0.466 79 G N 0.835 109.525 108.800 -0.184 0.000 2.421 79 G HA2 0.002 3.974 3.960 0.021 0.000 0.217 79 G HA3 0.002 3.974 3.960 0.021 0.000 0.217 79 G C 1.397 175.915 174.900 -0.635 0.000 1.143 79 G CA 0.752 45.656 45.100 -0.327 0.000 0.784 79 G HN 0.491 nan 8.290 nan 0.000 0.541 80 V N 0.813 120.258 119.914 -0.782 0.000 2.307 80 V HA -0.159 3.973 4.120 0.021 0.000 0.245 80 V C 3.021 178.406 176.094 -1.181 0.000 1.045 80 V CA 1.501 63.002 62.300 -1.332 0.000 1.024 80 V CB -0.482 30.486 31.823 -1.425 0.000 0.651 80 V HN 0.240 nan 8.190 nan 0.000 0.449 81 V N -0.194 119.368 119.914 -0.586 0.000 2.287 81 V HA -0.346 3.786 4.120 0.021 0.000 0.248 81 V C 2.485 178.518 176.094 -0.101 0.000 1.053 81 V CA 2.353 64.539 62.300 -0.190 0.000 1.027 81 V CB -0.856 30.900 31.823 -0.111 0.000 0.646 81 V HN 0.539 nan 8.190 nan 0.000 0.447 82 Q N 0.564 120.252 119.800 -0.188 0.000 2.096 82 Q HA -0.181 4.171 4.340 0.021 0.000 0.204 82 Q C 2.141 178.103 176.000 -0.063 0.000 0.982 82 Q CA 2.247 57.994 55.803 -0.093 0.000 0.850 82 Q CB -0.660 27.991 28.738 -0.146 0.000 0.901 82 Q HN 0.629 nan 8.270 nan 0.000 0.422 83 A N -0.621 122.007 122.820 -0.320 0.000 1.902 83 A HA -0.166 4.166 4.320 0.021 0.000 0.217 83 A C 1.773 179.344 177.584 -0.022 0.000 1.181 83 A CA 1.404 53.256 52.037 -0.309 0.000 0.623 83 A CB -1.112 17.452 19.000 -0.726 0.000 0.818 83 A HN 0.598 nan 8.150 nan 0.000 0.443 84 W N -1.175 120.126 121.300 0.003 0.000 2.333 84 W HA -0.189 4.483 4.660 0.020 0.000 0.316 84 W C 2.251 178.914 176.519 0.240 0.000 1.215 84 W CA 1.023 58.465 57.345 0.162 0.000 1.278 84 W CB -1.678 27.910 29.460 0.213 0.000 1.154 84 W HN 0.565 nan 8.180 nan 0.000 0.486 85 Y N 2.025 122.539 120.300 0.358 0.000 2.151 85 Y HA -0.286 4.267 4.550 0.005 0.000 0.284 85 Y C 1.906 177.928 175.900 0.203 0.000 1.166 85 Y CA 2.352 60.652 58.100 0.333 0.000 1.163 85 Y CB -0.591 37.998 38.460 0.214 0.000 0.974 85 Y HN -0.168 nan 8.280 nan 0.000 0.511 86 D N 0.388 120.921 120.400 0.222 0.000 2.403 86 D HA -0.140 4.512 4.640 0.021 0.000 0.227 86 D C 1.557 177.860 176.300 0.004 0.000 0.995 86 D CA 0.949 54.995 54.000 0.077 0.000 0.928 86 D CB -0.284 40.564 40.800 0.080 0.000 0.887 86 D HN 0.622 nan 8.370 nan 0.000 0.529 87 E N 0.295 120.525 120.200 0.050 0.000 2.331 87 E HA -0.137 4.226 4.350 0.021 0.000 0.199 87 E C 2.052 178.571 176.600 -0.135 0.000 1.008 87 E CA 0.011 56.440 56.400 0.049 0.000 0.843 87 E CB -0.002 29.814 29.700 0.194 0.000 0.761 87 E HN 0.381 nan 8.360 nan 0.000 0.507 88 I N 1.325 121.609 120.570 -0.477 0.000 2.530 88 I HA -0.298 3.884 4.170 0.021 0.000 0.257 88 I C 1.659 177.641 176.117 -0.225 0.000 1.179 88 I CA 1.184 62.046 61.300 -0.730 0.000 1.440 88 I CB 0.059 37.330 38.000 -1.214 0.000 1.087 88 I HN 0.006 nan 8.210 nan 0.000 0.440 89 K N 0.626 120.954 120.400 -0.121 0.000 2.281 89 K HA -0.115 4.217 4.320 0.021 0.000 0.203 89 K C 0.535 177.137 176.600 0.004 0.000 1.046 89 K CA 0.931 57.200 56.287 -0.031 0.000 0.938 89 K CB -0.080 32.418 32.500 -0.005 0.000 0.737 89 K HN 0.362 nan 8.250 nan 0.000 0.458 90 N N -0.205 118.509 118.700 0.023 0.000 2.467 90 N HA 0.091 4.844 4.740 0.021 0.000 0.278 90 N C -1.338 174.235 175.510 0.105 0.000 1.306 90 N CA -0.081 53.001 53.050 0.052 0.000 0.905 90 N CB 0.434 38.958 38.487 0.061 0.000 1.236 90 N HN 0.011 nan 8.380 nan 0.000 0.509 91 F N 0.369 120.264 119.950 -0.093 0.000 2.556 91 F HA 0.555 5.090 4.527 0.013 0.000 0.314 91 F C -1.166 174.606 175.800 -0.046 0.000 1.106 91 F CA -0.762 57.193 58.000 -0.076 0.000 0.911 91 F CB 1.523 40.425 39.000 -0.163 0.000 1.190 91 F HN -0.297 nan 8.300 nan 0.000 0.448 92 V N 6.364 125.839 119.914 -0.732 0.000 2.483 92 V HA 0.189 4.321 4.120 0.021 0.000 0.297 92 V C -0.896 174.701 176.094 -0.828 0.000 1.027 92 V CA -0.982 61.019 62.300 -0.498 0.000 0.855 92 V CB 1.298 32.968 31.823 -0.255 0.000 0.995 92 V HN 0.740 nan 8.190 nan 0.000 0.424 93 Y N 4.058 124.086 120.300 -0.452 0.000 2.717 93 Y HA 0.356 4.916 4.550 0.018 0.000 0.330 93 Y C 1.411 177.174 175.900 -0.228 0.000 1.217 93 Y CA 2.022 59.988 58.100 -0.222 0.000 1.506 93 Y CB 0.641 39.138 38.460 0.060 0.000 1.268 93 Y HN 1.012 nan 8.280 nan 0.000 0.561 94 G N 4.467 112.850 108.800 -0.696 0.000 2.284 94 G HA2 -0.303 3.669 3.960 0.021 0.000 0.247 94 G HA3 -0.303 3.669 3.960 0.021 0.000 0.247 94 G C 0.659 175.384 174.900 -0.293 0.000 1.012 94 G CA 0.478 45.327 45.100 -0.419 0.000 0.618 94 G HN 0.570 nan 8.290 nan 0.000 0.521 95 I N 0.563 120.931 120.570 -0.336 0.000 3.194 95 I HA 0.415 4.597 4.170 0.021 0.000 0.271 95 I C 2.039 177.980 176.117 -0.294 0.000 1.150 95 I CA 2.258 63.400 61.300 -0.263 0.000 1.440 95 I CB -0.942 36.928 38.000 -0.217 0.000 1.276 95 I HN 1.355 nan 8.210 nan 0.000 0.457 96 G N 1.004 109.489 108.800 -0.526 0.000 2.475 96 G HA2 -0.103 3.870 3.960 0.021 0.000 0.223 96 G HA3 -0.103 3.870 3.960 0.021 0.000 0.223 96 G C 0.031 174.785 174.900 -0.244 0.000 1.201 96 G CA -0.215 44.662 45.100 -0.372 0.000 0.962 96 G HN 0.624 nan 8.290 nan 0.000 0.586 97 A N 0.552 123.366 122.820 -0.010 0.000 2.548 97 A HA 0.517 4.850 4.320 0.021 0.000 0.247 97 A C 0.600 178.170 177.584 -0.024 0.000 1.067 97 A CA 1.631 53.688 52.037 0.035 0.000 0.757 97 A CB 0.231 19.265 19.000 0.058 0.000 0.996 97 A HN 1.097 nan 8.150 nan 0.000 0.504 98 K N 4.456 124.849 120.400 -0.012 0.000 2.695 98 K HA 0.316 4.648 4.320 0.021 0.000 0.255 98 K C -3.145 173.456 176.600 0.001 0.000 1.016 98 K CA -1.606 54.666 56.287 -0.024 0.000 0.928 98 K CB 2.103 34.567 32.500 -0.060 0.000 1.235 98 K HN 0.529 nan 8.250 nan 0.000 0.467 99 P HA 0.203 nan 4.420 nan 0.000 0.272 99 P C -2.642 174.664 177.300 0.009 0.000 1.240 99 P CA -1.183 61.920 63.100 0.005 0.000 0.791 99 P CB -0.312 31.394 31.700 0.011 0.000 0.978 100 P HA 0.027 nan 4.420 nan 0.000 0.268 100 P C 0.903 178.214 177.300 0.019 0.000 1.205 100 P CA 0.985 64.089 63.100 0.007 0.000 0.771 100 P CB 0.045 31.745 31.700 0.000 0.000 0.858 101 G N 1.490 110.306 108.800 0.025 0.000 2.213 101 G HA2 -0.198 3.774 3.960 0.021 0.000 0.226 101 G HA3 -0.198 3.774 3.960 0.021 0.000 0.226 101 G C 0.184 175.113 174.900 0.048 0.000 0.992 101 G CA -0.123 44.997 45.100 0.033 0.000 0.632 101 G HN 0.595 nan 8.290 nan 0.000 0.511 102 S N 0.428 116.160 115.700 0.054 0.000 2.549 102 S HA 0.482 4.964 4.470 0.021 0.000 0.279 102 S C 0.623 175.278 174.600 0.091 0.000 1.321 102 S CA -0.253 57.992 58.200 0.074 0.000 1.054 102 S CB 2.103 65.347 63.200 0.074 0.000 0.899 102 S HN 0.695 nan 8.310 nan 0.000 0.497 103 V N 5.011 124.992 119.914 0.112 0.000 2.439 103 V HA 0.130 4.263 4.120 0.021 0.000 0.271 103 V C 1.019 177.197 176.094 0.140 0.000 1.040 103 V CA 0.147 62.518 62.300 0.118 0.000 1.002 103 V CB -0.129 31.799 31.823 0.175 0.000 1.000 103 V HN 0.900 nan 8.190 nan 0.000 0.477 104 I N 1.533 122.168 120.570 0.110 0.000 4.403 104 I HA 0.377 4.559 4.170 0.021 0.000 0.331 104 I C 1.931 178.090 176.117 0.069 0.000 1.327 104 I CA 0.574 61.974 61.300 0.166 0.000 1.175 104 I CB 0.062 38.240 38.000 0.297 0.000 1.165 104 I HN 0.538 nan 8.210 nan 0.000 0.413 105 G N 1.613 110.347 108.800 -0.109 0.000 2.485 105 G HA2 -0.259 3.713 3.960 0.021 0.000 0.221 105 G HA3 -0.259 3.713 3.960 0.021 0.000 0.221 105 G C 1.199 175.887 174.900 -0.354 0.000 1.115 105 G CA 1.656 46.588 45.100 -0.281 0.000 0.751 105 G HN 0.586 nan 8.290 nan 0.000 0.567 106 H N -2.190 116.883 119.070 0.005 0.000 2.372 106 H HA 0.036 4.603 4.556 0.018 0.000 0.301 106 H C 2.134 177.475 175.328 0.021 0.000 1.065 106 H CA 1.063 57.081 56.048 -0.050 0.000 1.364 106 H CB -0.276 29.512 29.762 0.043 0.000 1.406 106 H HN 0.382 nan 8.280 nan 0.000 0.521 107 Y N 2.333 122.688 120.300 0.093 0.000 2.097 107 Y HA -0.293 4.276 4.550 0.033 0.000 0.282 107 Y C 2.637 178.497 175.900 -0.067 0.000 1.152 107 Y CA 1.979 60.068 58.100 -0.019 0.000 1.136 107 Y CB -0.861 37.484 38.460 -0.191 0.000 0.975 107 Y HN 0.270 nan 8.280 nan 0.000 0.498 108 T N -1.852 112.418 114.554 -0.473 0.000 2.881 108 T HA -0.223 4.139 4.350 0.021 0.000 0.270 108 T C 1.710 176.306 174.700 -0.174 0.000 1.068 108 T CA 1.502 63.342 62.100 -0.432 0.000 1.131 108 T CB -0.457 68.365 68.868 -0.078 0.000 0.871 108 T HN 0.441 nan 8.240 nan 0.000 0.479 109 Q N 0.964 120.608 119.800 -0.260 0.000 2.187 109 Q HA 0.094 4.446 4.340 0.021 0.000 0.199 109 Q C 2.191 177.960 176.000 -0.385 0.000 0.957 109 Q CA 1.019 56.589 55.803 -0.388 0.000 0.857 109 Q CB -0.689 27.674 28.738 -0.626 0.000 0.929 109 Q HN 0.454 nan 8.270 nan 0.000 0.453 110 V N 0.293 120.088 119.914 -0.199 0.000 2.332 110 V HA -0.196 3.937 4.120 0.021 0.000 0.248 110 V C 1.954 178.141 176.094 0.155 0.000 1.055 110 V CA 1.805 64.181 62.300 0.127 0.000 1.038 110 V CB -0.506 31.503 31.823 0.309 0.000 0.651 110 V HN 0.525 nan 8.190 nan 0.000 0.450 111 V N -4.337 115.579 119.914 0.003 0.000 3.444 111 V HA 0.199 4.332 4.120 0.021 0.000 0.308 111 V C 0.598 176.782 176.094 0.151 0.000 1.371 111 V CA -0.788 61.552 62.300 0.066 0.000 1.141 111 V CB -0.547 31.281 31.823 0.010 0.000 1.037 111 V HN 0.583 nan 8.190 nan 0.000 0.433 112 W N 2.633 123.911 121.300 -0.036 0.000 2.381 112 W HA 0.149 4.820 4.660 0.018 0.000 0.321 112 W C 1.417 177.974 176.519 0.062 0.000 1.407 112 W CA 0.041 57.394 57.345 0.014 0.000 1.274 112 W CB 0.707 30.101 29.460 -0.111 0.000 1.310 112 W HN 0.694 nan 8.180 nan 0.000 0.551 113 Y N 4.011 124.092 120.300 -0.365 0.000 2.224 113 Y HA -0.190 4.371 4.550 0.019 0.000 0.289 113 Y C 1.774 177.670 175.900 -0.007 0.000 1.146 113 Y CA 1.902 59.912 58.100 -0.150 0.000 1.182 113 Y CB -0.620 37.730 38.460 -0.185 0.000 0.983 113 Y HN 0.271 nan 8.280 nan 0.000 0.524 114 K N 0.921 120.796 120.400 -0.875 0.000 2.379 114 K HA 0.201 4.534 4.320 0.021 0.000 0.194 114 K C 0.046 176.668 176.600 0.036 0.000 1.031 114 K CA 0.247 56.208 56.287 -0.544 0.000 1.037 114 K CB -0.081 31.960 32.500 -0.765 0.000 0.824 114 K HN 0.211 nan 8.250 nan 0.000 0.516 115 S N 1.461 117.255 115.700 0.156 0.000 2.498 115 S HA 0.032 4.514 4.470 0.021 0.000 0.314 115 S C 0.125 174.783 174.600 0.097 0.000 1.141 115 S CA -0.331 57.937 58.200 0.113 0.000 1.087 115 S CB -0.301 62.997 63.200 0.164 0.000 1.178 115 S HN 0.514 nan 8.310 nan 0.000 0.533 116 H N 1.127 120.200 119.070 0.005 0.000 2.652 116 H HA 0.511 5.079 4.556 0.020 0.000 0.274 116 H C -0.091 175.219 175.328 -0.029 0.000 1.021 116 H CA -0.439 55.607 56.048 -0.004 0.000 1.187 116 H CB 0.094 29.846 29.762 -0.015 0.000 1.505 116 H HN 0.360 nan 8.280 nan 0.000 0.530 117 L N 1.627 122.640 121.223 -0.350 0.000 2.365 117 L HA 0.505 4.858 4.340 0.021 0.000 0.273 117 L C -0.974 175.707 176.870 -0.315 0.000 1.000 117 L CA -0.918 53.736 54.840 -0.310 0.000 0.819 117 L CB 2.793 44.613 42.059 -0.399 0.000 1.284 117 L HN 0.267 nan 8.230 nan 0.000 0.418 118 I N 1.103 121.451 120.570 -0.371 0.000 2.802 118 I HA 0.815 4.997 4.170 0.021 0.000 0.298 118 I C -0.935 174.673 176.117 -0.847 0.000 1.176 118 I CA -0.279 60.682 61.300 -0.566 0.000 1.025 118 I CB 2.539 40.201 38.000 -0.564 0.000 1.243 118 I HN 0.666 nan 8.210 nan 0.000 0.424 119 G N 5.302 113.543 108.800 -0.932 0.000 2.766 119 G HA2 0.640 4.612 3.960 0.021 0.000 0.297 119 G HA3 0.640 4.612 3.960 0.021 0.000 0.297 119 G C -1.859 172.623 174.900 -0.696 0.000 1.431 119 G CA -0.303 44.010 45.100 -1.312 0.000 1.042 119 G HN 0.743 nan 8.290 nan 0.000 0.542 120 c N 0.033 118.354 118.600 -0.466 0.000 3.236 120 c HA 1.042 5.625 4.570 0.021 0.000 0.312 120 c C 0.165 174.448 174.090 0.322 0.000 1.374 120 c CA -0.156 56.198 56.329 0.041 0.000 1.455 120 c CB 1.434 43.897 42.510 -0.079 0.000 1.834 120 c HN 1.508 nan 8.230 nan 0.000 0.460 121 A N 0.915 124.029 122.820 0.490 0.000 2.604 121 A HA 0.916 5.248 4.320 0.021 0.000 0.295 121 A C -0.714 177.258 177.584 0.646 0.000 1.067 121 A CA -0.095 52.238 52.037 0.493 0.000 0.683 121 A CB 1.277 20.454 19.000 0.294 0.000 1.281 121 A HN 1.575 nan 8.150 nan 0.000 0.407 122 S N 0.010 115.967 115.700 0.428 0.000 2.634 122 S HA 0.959 5.441 4.470 0.021 0.000 0.296 122 S C -0.393 174.162 174.600 -0.076 0.000 1.104 122 S CA -0.171 58.048 58.200 0.031 0.000 0.920 122 S CB 1.967 65.004 63.200 -0.272 0.000 1.111 122 S HN 2.411 nan 8.310 nan 0.000 0.493 123 A N 1.051 123.739 122.820 -0.219 0.000 2.427 123 A HA 0.666 4.999 4.320 0.021 0.000 0.298 123 A C -0.724 176.720 177.584 -0.234 0.000 1.036 123 A CA -0.798 51.139 52.037 -0.167 0.000 0.701 123 A CB 1.285 20.209 19.000 -0.125 0.000 1.250 123 A HN 0.841 nan 8.150 nan 0.000 0.412 124 K N 2.423 122.708 120.400 -0.192 0.000 2.220 124 K HA 0.282 4.614 4.320 0.021 0.000 0.283 124 K C 0.273 176.685 176.600 -0.314 0.000 1.098 124 K CA -0.393 55.708 56.287 -0.312 0.000 0.928 124 K CB -0.118 32.273 32.500 -0.182 0.000 1.214 124 K HN 0.747 nan 8.250 nan 0.000 0.442 125 c N 1.902 120.284 118.600 -0.364 0.000 2.467 125 c HA 0.025 4.607 4.570 0.021 0.000 0.279 125 c C 0.999 174.935 174.090 -0.256 0.000 1.347 125 c CA 0.198 56.370 56.329 -0.262 0.000 1.748 125 c CB -0.896 41.478 42.510 -0.227 0.000 1.977 125 c HN 0.898 nan 8.230 nan 0.000 0.501 126 S N -1.113 114.370 115.700 -0.362 0.000 2.636 126 S HA 0.279 4.761 4.470 0.021 0.000 0.268 126 S C 0.440 174.792 174.600 -0.414 0.000 1.159 126 S CA 0.356 58.382 58.200 -0.289 0.000 0.815 126 S CB 0.692 63.777 63.200 -0.192 0.000 1.130 126 S HN 0.387 nan 8.310 nan 0.000 0.471 127 S N 0.261 115.833 115.700 -0.213 0.000 2.537 127 S HA -0.017 4.465 4.470 0.021 0.000 0.240 127 S C 1.179 175.783 174.600 0.008 0.000 0.981 127 S CA 1.051 59.203 58.200 -0.078 0.000 0.948 127 S CB -0.895 62.301 63.200 -0.006 0.000 0.759 127 S HN 1.641 nan 8.310 nan 0.000 0.531 128 S N -0.489 115.155 115.700 -0.095 0.000 2.749 128 S HA 0.436 4.918 4.470 0.021 0.000 0.246 128 S C -0.163 174.402 174.600 -0.057 0.000 1.023 128 S CA -0.748 57.446 58.200 -0.010 0.000 1.012 128 S CB -0.001 63.184 63.200 -0.025 0.000 0.942 128 S HN 0.443 nan 8.310 nan 0.000 0.531 129 K N 0.632 120.875 120.400 -0.262 0.000 2.690 129 K HA 0.369 4.701 4.320 0.021 0.000 0.264 129 K C -2.336 173.964 176.600 -0.500 0.000 1.040 129 K CA -0.356 55.777 56.287 -0.258 0.000 0.946 129 K CB 1.088 33.457 32.500 -0.219 0.000 1.268 129 K HN 0.272 nan 8.250 nan 0.000 0.473 130 Y N 3.796 124.020 120.300 -0.128 0.000 2.338 130 Y HA 0.426 4.990 4.550 0.023 0.000 0.333 130 Y C -0.483 175.288 175.900 -0.216 0.000 0.968 130 Y CA -0.804 57.194 58.100 -0.170 0.000 1.123 130 Y CB 1.777 40.227 38.460 -0.017 0.000 1.165 130 Y HN 0.304 nan 8.280 nan 0.000 0.452 131 L N 4.700 125.758 121.223 -0.276 0.000 2.341 131 L HA 0.566 4.918 4.340 0.021 0.000 0.278 131 L C -1.674 175.024 176.870 -0.288 0.000 1.005 131 L CA -0.930 53.826 54.840 -0.140 0.000 0.818 131 L CB 1.608 43.626 42.059 -0.069 0.000 1.259 131 L HN 0.661 nan 8.230 nan 0.000 0.418 132 Y N 3.041 123.486 120.300 0.240 0.000 2.373 132 Y HA 0.533 5.099 4.550 0.025 0.000 0.336 132 Y C -0.313 175.967 175.900 0.635 0.000 0.979 132 Y CA -0.808 57.475 58.100 0.304 0.000 1.080 132 Y CB 2.231 40.696 38.460 0.009 0.000 1.190 132 Y HN 0.111 nan 8.280 nan 0.000 0.446 133 V N 2.954 123.365 119.914 0.829 0.000 2.577 133 V HA 0.481 4.614 4.120 0.021 0.000 0.303 133 V C -0.684 175.787 176.094 0.630 0.000 1.042 133 V CA -0.799 61.912 62.300 0.685 0.000 0.872 133 V CB 1.598 33.738 31.823 0.528 0.000 0.998 133 V HN 0.903 nan 8.190 nan 0.000 0.423 134 c N 4.191 123.071 118.600 0.465 0.000 2.507 134 c HA 0.698 5.281 4.570 0.021 0.000 0.319 134 c C -0.139 173.870 174.090 -0.136 0.000 1.208 134 c CA -0.630 55.765 56.329 0.110 0.000 1.619 134 c CB 1.674 44.261 42.510 0.127 0.000 2.230 134 c HN 0.914 nan 8.230 nan 0.000 0.492 135 Q N 1.060 120.638 119.800 -0.370 0.000 2.365 135 Q HA 0.575 4.927 4.340 0.021 0.000 0.269 135 Q C -1.895 173.805 176.000 -0.499 0.000 1.061 135 Q CA -0.487 55.146 55.803 -0.283 0.000 0.816 135 Q CB 2.468 31.113 28.738 -0.155 0.000 1.325 135 Q HN 0.699 nan 8.270 nan 0.000 0.446 136 Y N 0.365 120.546 120.300 -0.200 0.000 2.326 136 Y HA 0.443 5.005 4.550 0.020 0.000 0.329 136 Y C -0.654 175.105 175.900 -0.236 0.000 0.973 136 Y CA -0.880 57.089 58.100 -0.218 0.000 1.162 136 Y CB 1.352 39.703 38.460 -0.181 0.000 1.147 136 Y HN 0.574 nan 8.280 nan 0.000 0.456 137 c N 5.152 123.657 118.600 -0.158 0.000 2.408 137 c HA 0.607 5.189 4.570 0.021 0.000 0.321 137 c C -2.246 171.653 174.090 -0.319 0.000 1.245 137 c CA -1.969 54.227 56.329 -0.223 0.000 1.523 137 c CB 1.685 44.037 42.510 -0.262 0.000 2.178 137 c HN 0.516 nan 8.230 nan 0.000 0.488 138 P HA 0.266 nan 4.420 nan 0.000 0.274 138 P C -0.308 176.908 177.300 -0.140 0.000 1.256 138 P CA 0.199 63.220 63.100 -0.132 0.000 0.795 138 P CB 0.588 32.251 31.700 -0.062 0.000 1.038 139 A N 1.177 123.885 122.820 -0.187 0.000 2.483 139 A HA 0.473 4.806 4.320 0.021 0.000 0.238 139 A C 1.018 178.274 177.584 -0.546 0.000 1.070 139 A CA 0.400 52.262 52.037 -0.292 0.000 0.770 139 A CB -0.785 18.049 19.000 -0.277 0.000 1.008 139 A HN 0.634 nan 8.150 nan 0.000 0.497 140 G N 0.074 108.376 108.800 -0.831 0.000 2.543 140 G HA2 0.407 4.379 3.960 0.021 0.000 0.290 140 G HA3 0.407 4.379 3.960 0.021 0.000 0.290 140 G C 0.109 174.219 174.900 -1.317 0.000 1.310 140 G CA -0.082 43.927 45.100 -1.819 0.000 1.025 140 G HN 1.078 nan 8.290 nan 0.000 0.502 141 N N -1.564 116.198 118.700 -1.564 0.000 2.708 141 N HA -0.165 4.587 4.740 0.021 0.000 0.249 141 N C 0.590 175.817 175.510 -0.472 0.000 1.097 141 N CA 1.352 53.960 53.050 -0.737 0.000 0.710 141 N CB -1.074 37.119 38.487 -0.491 0.000 1.032 141 N HN 0.528 nan 8.380 nan 0.000 0.551 142 I N -0.979 119.322 120.570 -0.449 0.000 3.738 142 I HA 0.095 4.277 4.170 0.021 0.000 0.250 142 I C 0.733 176.805 176.117 -0.074 0.000 1.117 142 I CA -0.207 60.962 61.300 -0.219 0.000 1.624 142 I CB 0.199 38.076 38.000 -0.205 0.000 1.637 142 I HN -0.136 nan 8.210 nan 0.000 0.431 143 R N 1.528 122.031 120.500 0.005 0.000 2.490 143 R HA 0.479 4.831 4.340 0.021 0.000 0.278 143 R C 0.220 176.710 176.300 0.316 0.000 1.069 143 R CA 0.593 56.780 56.100 0.145 0.000 1.080 143 R CB 0.687 31.088 30.300 0.168 0.000 1.030 143 R HN 0.489 nan 8.270 nan 0.000 0.491 144 G N 0.792 109.747 108.800 0.258 0.000 2.698 144 G HA2 -0.277 3.695 3.960 0.021 0.000 0.233 144 G HA3 -0.277 3.695 3.960 0.021 0.000 0.233 144 G C -0.657 174.403 174.900 0.266 0.000 1.352 144 G CA -0.221 45.044 45.100 0.274 0.000 0.879 144 G HN 0.593 nan 8.290 nan 0.000 0.567 145 S N -1.367 114.468 115.700 0.225 0.000 2.489 145 S HA 0.571 5.053 4.470 0.021 0.000 0.291 145 S C 1.571 176.332 174.600 0.268 0.000 1.151 145 S CA 0.131 58.430 58.200 0.165 0.000 1.082 145 S CB 1.311 64.536 63.200 0.043 0.000 1.019 145 S HN 1.080 nan 8.310 nan 0.000 0.492 146 I N 4.182 124.890 120.570 0.229 0.000 2.614 146 I HA -0.074 4.108 4.170 0.021 0.000 0.258 146 I C 2.134 178.426 176.117 0.293 0.000 1.189 146 I CA 1.274 62.739 61.300 0.274 0.000 1.462 146 I CB -0.251 37.835 38.000 0.144 0.000 1.092 146 I HN 0.838 nan 8.210 nan 0.000 0.442 147 A N -0.404 122.497 122.820 0.135 0.000 2.066 147 A HA -0.082 4.251 4.320 0.021 0.000 0.218 147 A C 1.357 178.835 177.584 -0.178 0.000 1.157 147 A CA 1.476 53.510 52.037 -0.005 0.000 0.670 147 A CB -0.566 18.343 19.000 -0.152 0.000 0.804 147 A HN 0.487 nan 8.150 nan 0.000 0.453 148 T N -3.207 111.229 114.554 -0.196 0.000 3.327 148 T HA 0.449 4.812 4.350 0.021 0.000 0.373 148 T C -2.051 172.457 174.700 -0.319 0.000 1.589 148 T CA -1.306 60.513 62.100 -0.470 0.000 1.497 148 T CB 1.382 69.969 68.868 -0.467 0.000 1.032 148 T HN 0.121 nan 8.240 nan 0.000 0.640 149 P HA 0.069 nan 4.420 nan 0.000 0.230 149 P C -0.308 176.780 177.300 -0.353 0.000 1.158 149 P CA 0.604 63.505 63.100 -0.332 0.000 0.769 149 P CB -0.373 31.335 31.700 0.014 0.000 0.807 150 Y N -3.354 116.862 120.300 -0.140 0.000 2.638 150 Y HA 0.608 5.169 4.550 0.017 0.000 0.335 150 Y C -0.617 175.246 175.900 -0.062 0.000 1.155 150 Y CA -2.020 55.991 58.100 -0.149 0.000 1.046 150 Y CB 0.621 39.077 38.460 -0.008 0.000 1.303 150 Y HN -0.454 nan 8.280 nan 0.000 0.460 151 K N 2.105 122.520 120.400 0.026 0.000 2.276 151 K HA 0.419 4.751 4.320 0.021 0.000 0.285 151 K C -0.360 176.352 176.600 0.186 0.000 1.062 151 K CA -0.424 55.883 56.287 0.034 0.000 0.918 151 K CB 0.932 33.375 32.500 -0.094 0.000 1.055 151 K HN 0.795 nan 8.250 nan 0.000 0.477 152 S N 1.558 117.335 115.700 0.129 0.000 2.548 152 S HA 0.679 5.161 4.470 0.021 0.000 0.277 152 S C 0.409 175.021 174.600 0.021 0.000 1.315 152 S CA -0.297 57.925 58.200 0.036 0.000 1.050 152 S CB 1.316 64.381 63.200 -0.226 0.000 0.918 152 S HN 0.828 nan 8.310 nan 0.000 0.497 153 G N 1.451 110.259 108.800 0.013 0.000 2.324 153 G HA2 0.435 4.407 3.960 0.021 0.000 0.293 153 G HA3 0.435 4.407 3.960 0.021 0.000 0.293 153 G C -3.697 171.199 174.900 -0.006 0.000 1.297 153 G CA -1.052 44.048 45.100 -0.001 0.000 0.853 153 G HN 0.552 nan 8.290 nan 0.000 0.535 154 P HA 0.305 nan 4.420 nan 0.000 0.267 154 P C -2.397 174.893 177.300 -0.016 0.000 1.205 154 P CA -0.686 62.407 63.100 -0.012 0.000 0.765 154 P CB 0.158 31.852 31.700 -0.010 0.000 0.828 155 P HA -0.153 nan 4.420 nan 0.000 0.259 155 P C 0.036 177.325 177.300 -0.019 0.000 1.163 155 P CA 0.728 63.812 63.100 -0.027 0.000 0.760 155 P CB -0.335 31.349 31.700 -0.026 0.000 0.762 156 c N 2.310 120.899 118.600 -0.018 0.000 4.326 156 c HA -0.194 4.388 4.570 0.021 0.000 0.284 156 c C 2.149 176.231 174.090 -0.012 0.000 1.419 156 c CA 0.697 57.018 56.329 -0.012 0.000 1.920 156 c CB -2.679 39.824 42.510 -0.011 0.000 1.306 156 c HN 0.727 nan 8.230 nan 0.000 0.786 157 A N -0.241 122.571 122.820 -0.013 0.000 2.019 157 A HA -0.153 4.180 4.320 0.021 0.000 0.219 157 A C 1.655 179.229 177.584 -0.016 0.000 1.164 157 A CA 2.269 54.298 52.037 -0.013 0.000 0.644 157 A CB -0.239 18.753 19.000 -0.012 0.000 0.805 157 A HN 0.679 nan 8.150 nan 0.000 0.449 158 D N -1.466 118.925 120.400 -0.016 0.000 2.349 158 D HA 0.058 4.710 4.640 0.021 0.000 0.215 158 D C 0.713 177.002 176.300 -0.020 0.000 1.016 158 D CA 1.001 54.990 54.000 -0.020 0.000 0.870 158 D CB 0.015 40.803 40.800 -0.020 0.000 0.917 158 D HN 0.584 nan 8.370 nan 0.000 0.524 159 c N -0.830 117.760 118.600 -0.016 0.000 3.370 159 c HA 0.411 4.993 4.570 0.021 0.000 0.190 159 c C -1.542 172.538 174.090 -0.016 0.000 1.647 159 c CA -1.402 54.916 56.329 -0.018 0.000 1.277 159 c CB 0.664 43.167 42.510 -0.012 0.000 2.037 159 c HN -0.072 nan 8.230 nan 0.000 0.537 160 P HA -0.060 nan 4.420 nan 0.000 0.220 160 P C 1.219 178.513 177.300 -0.011 0.000 1.148 160 P CA 1.530 64.623 63.100 -0.013 0.000 0.803 160 P CB 0.154 31.847 31.700 -0.013 0.000 0.782 161 S N -1.028 114.665 115.700 -0.012 0.000 2.556 161 S HA 0.364 4.846 4.470 0.021 0.000 0.216 161 S C 1.237 175.831 174.600 -0.009 0.000 0.970 161 S CA 0.170 58.364 58.200 -0.009 0.000 0.912 161 S CB 0.148 63.343 63.200 -0.008 0.000 0.790 161 S HN 0.178 nan 8.310 nan 0.000 0.504 162 A N 0.753 123.566 122.820 -0.011 0.000 3.176 162 A HA 0.507 4.839 4.320 0.021 0.000 0.265 162 A C -0.274 177.305 177.584 -0.009 0.000 0.936 162 A CA -0.408 51.622 52.037 -0.011 0.000 1.033 162 A CB -0.262 18.728 19.000 -0.016 0.000 1.158 162 A HN 0.397 nan 8.150 nan 0.000 0.485 163 c N 1.104 119.700 118.600 -0.007 0.000 2.345 163 c HA 0.757 5.339 4.570 0.021 0.000 0.323 163 c C -0.695 173.393 174.090 -0.003 0.000 1.276 163 c CA -0.158 56.168 56.329 -0.005 0.000 1.543 163 c CB 0.455 42.961 42.510 -0.007 0.000 2.211 163 c HN 0.477 nan 8.230 nan 0.000 0.493 164 V N 7.765 127.678 119.914 -0.001 0.000 2.447 164 V HA 0.467 4.599 4.120 0.021 0.000 0.292 164 V C -0.253 175.842 176.094 0.001 0.000 1.021 164 V CA -0.539 61.761 62.300 0.001 0.000 0.850 164 V CB 1.388 33.213 31.823 0.003 0.000 1.005 164 V HN 0.970 nan 8.190 nan 0.000 0.426 165 N N 4.802 123.501 118.700 -0.002 0.000 2.705 165 N HA -0.221 4.532 4.740 0.021 0.000 0.255 165 N C 0.779 176.285 175.510 -0.006 0.000 1.008 165 N CA 1.113 54.161 53.050 -0.003 0.000 0.742 165 N CB -0.696 37.791 38.487 -0.001 0.000 0.906 165 N HN 0.940 nan 8.380 nan 0.000 0.541 166 R N -3.322 117.172 120.500 -0.009 0.000 3.963 166 R HA -0.190 4.163 4.340 0.021 0.000 0.394 166 R C -0.379 175.912 176.300 -0.015 0.000 1.131 166 R CA 1.188 57.279 56.100 -0.015 0.000 1.059 166 R CB -1.488 28.798 30.300 -0.023 0.000 1.614 166 R HN 0.435 nan 8.270 nan 0.000 0.546 167 L N 0.018 121.238 121.223 -0.005 0.000 2.362 167 L HA 0.493 4.845 4.340 0.021 0.000 0.271 167 L C 0.441 177.315 176.870 0.006 0.000 1.002 167 L CA -1.107 53.735 54.840 0.004 0.000 0.818 167 L CB 2.073 44.142 42.059 0.016 0.000 1.298 167 L HN -0.011 nan 8.230 nan 0.000 0.420 168 c N 0.784 119.390 118.600 0.010 0.000 2.652 168 c HA 0.284 4.867 4.570 0.021 0.000 0.412 168 c C 1.601 175.690 174.090 -0.001 0.000 1.294 168 c CA -0.184 56.148 56.329 0.004 0.000 2.127 168 c CB 0.493 43.009 42.510 0.011 0.000 2.691 168 c HN 0.926 nan 8.230 nan 0.000 0.615 169 T N -1.687 112.859 114.554 -0.013 0.000 3.132 169 T HA 0.079 4.442 4.350 0.021 0.000 0.274 169 T C 0.163 174.835 174.700 -0.047 0.000 1.011 169 T CA -0.222 61.866 62.100 -0.021 0.000 0.899 169 T CB -0.474 68.388 68.868 -0.010 0.000 1.089 169 T HN 0.785 nan 8.240 nan 0.000 0.543 170 N N 1.410 120.075 118.700 -0.058 0.000 2.886 170 N HA 0.303 5.056 4.740 0.021 0.000 0.285 170 N C -3.340 172.106 175.510 -0.105 0.000 1.706 170 N CA -1.928 51.080 53.050 -0.071 0.000 0.904 170 N CB 1.030 39.491 38.487 -0.043 0.000 1.224 170 N HN 0.194 nan 8.380 nan 0.000 0.488 171 P HA 0.039 nan 4.420 nan 0.000 0.271 171 P C 0.271 177.465 177.300 -0.176 0.000 1.216 171 P CA -0.370 62.559 63.100 -0.285 0.000 0.776 171 P CB 1.015 32.234 31.700 -0.801 0.000 0.881 172 c N 4.249 122.797 118.600 -0.087 0.000 2.637 172 c HA 0.122 4.704 4.570 0.021 0.000 0.418 172 c C 1.909 175.956 174.090 -0.070 0.000 1.319 172 c CA -0.325 55.986 56.329 -0.031 0.000 1.949 172 c CB -1.434 41.111 42.510 0.058 0.000 2.639 172 c HN 0.506 nan 8.230 nan 0.000 0.594 173 N N 2.761 121.365 118.700 -0.160 0.000 2.515 173 N HA 0.006 4.758 4.740 0.021 0.000 0.185 173 N C -0.675 174.613 175.510 -0.370 0.000 1.109 173 N CA 0.809 53.695 53.050 -0.273 0.000 0.903 173 N CB 0.157 38.411 38.487 -0.388 0.000 0.969 173 N HN 0.693 nan 8.380 nan 0.000 0.450 174 Y N 0.446 120.786 120.300 0.067 0.000 2.567 174 Y HA 0.391 4.953 4.550 0.021 0.000 0.333 174 Y C 0.581 176.507 175.900 0.044 0.000 1.106 174 Y CA -0.929 57.209 58.100 0.062 0.000 1.157 174 Y CB 0.948 39.461 38.460 0.088 0.000 1.277 174 Y HN -0.206 nan 8.280 nan 0.000 0.490 175 N N 0.678 119.506 118.700 0.214 0.000 2.312 175 N HA 0.303 5.056 4.740 0.021 0.000 0.296 175 N C -1.590 173.956 175.510 0.059 0.000 1.193 175 N CA -0.785 52.336 53.050 0.119 0.000 0.773 175 N CB 1.719 40.255 38.487 0.081 0.000 1.435 175 N HN 0.563 nan 8.380 nan 0.000 0.484 176 N N 0.579 119.301 118.700 0.036 0.000 2.456 176 N HA 0.196 4.948 4.740 0.021 0.000 0.288 176 N C 0.095 175.539 175.510 -0.111 0.000 1.059 176 N CA -0.259 52.768 53.050 -0.038 0.000 0.946 176 N CB 1.257 39.749 38.487 0.008 0.000 1.150 176 N HN 0.419 nan 8.380 nan 0.000 0.479 177 D N 0.610 120.822 120.400 -0.313 0.000 2.277 177 D HA 0.037 4.690 4.640 0.021 0.000 0.208 177 D C -0.242 175.719 176.300 -0.566 0.000 0.962 177 D CA 1.140 54.817 54.000 -0.539 0.000 0.865 177 D CB 0.214 40.511 40.800 -0.838 0.000 0.939 177 D HN 0.444 nan 8.370 nan 0.000 0.510 178 F N -0.675 119.315 119.950 0.067 0.000 2.540 178 F HA 0.278 4.817 4.527 0.020 0.000 0.317 178 F C 1.244 177.079 175.800 0.059 0.000 1.104 178 F CA -0.921 57.117 58.000 0.064 0.000 0.913 178 F CB 1.872 40.917 39.000 0.075 0.000 1.170 178 F HN -0.439 nan 8.300 nan 0.000 0.450 179 S N 0.706 116.544 115.700 0.230 0.000 2.660 179 S HA -0.122 4.361 4.470 0.021 0.000 0.228 179 S C 1.383 176.058 174.600 0.126 0.000 0.966 179 S CA 0.658 58.945 58.200 0.145 0.000 0.940 179 S CB -0.701 62.565 63.200 0.110 0.000 0.773 179 S HN 0.728 nan 8.310 nan 0.000 0.535 180 N N -0.574 118.233 118.700 0.178 0.000 2.353 180 N HA 0.004 4.756 4.740 0.021 0.000 0.185 180 N C 1.303 176.893 175.510 0.133 0.000 1.098 180 N CA 0.149 53.275 53.050 0.126 0.000 0.872 180 N CB -0.028 38.512 38.487 0.088 0.000 0.970 180 N HN 0.372 nan 8.380 nan 0.000 0.467 181 c N 0.965 119.666 118.600 0.169 0.000 2.411 181 c HA -0.054 4.528 4.570 0.021 0.000 0.279 181 c C 2.577 176.689 174.090 0.038 0.000 1.288 181 c CA 0.723 57.124 56.329 0.121 0.000 1.764 181 c CB -0.875 41.688 42.510 0.087 0.000 1.974 181 c HN 0.493 nan 8.230 nan 0.000 0.498 182 K N 1.278 121.697 120.400 0.032 0.000 2.032 182 K HA -0.171 4.161 4.320 0.021 0.000 0.209 182 K C 2.136 178.735 176.600 -0.001 0.000 1.048 182 K CA 2.115 58.406 56.287 0.007 0.000 0.927 182 K CB -0.136 32.369 32.500 0.008 0.000 0.712 182 K HN 0.632 nan 8.250 nan 0.000 0.441 183 S N 0.348 116.054 115.700 0.010 0.000 2.461 183 S HA -0.020 4.462 4.470 0.021 0.000 0.228 183 S C 2.013 176.613 174.600 -0.001 0.000 1.005 183 S CA 0.368 58.571 58.200 0.004 0.000 0.942 183 S CB -0.305 62.901 63.200 0.010 0.000 0.776 183 S HN 0.234 nan 8.310 nan 0.000 0.514 184 L N 1.293 122.520 121.223 0.006 0.000 2.027 184 L HA 0.025 4.378 4.340 0.021 0.000 0.206 184 L C 3.129 179.946 176.870 -0.089 0.000 1.074 184 L CA 1.308 56.138 54.840 -0.017 0.000 0.745 184 L CB -0.734 41.339 42.059 0.024 0.000 0.898 184 L HN 0.455 nan 8.230 nan 0.000 0.433 185 A N -0.315 122.448 122.820 -0.096 0.000 1.968 185 A HA -0.196 4.136 4.320 0.021 0.000 0.217 185 A C 2.358 179.893 177.584 -0.083 0.000 1.169 185 A CA 1.496 53.456 52.037 -0.127 0.000 0.638 185 A CB -0.334 18.587 19.000 -0.131 0.000 0.812 185 A HN 0.303 nan 8.150 nan 0.000 0.446 186 K N -0.186 120.184 120.400 -0.050 0.000 1.985 186 K HA -0.162 4.171 4.320 0.021 0.000 0.210 186 K C 1.783 178.366 176.600 -0.029 0.000 1.047 186 K CA 1.533 57.801 56.287 -0.030 0.000 0.932 186 K CB -0.116 32.374 32.500 -0.017 0.000 0.716 186 K HN 0.152 nan 8.250 nan 0.000 0.439 187 K N 0.343 120.726 120.400 -0.028 0.000 2.217 187 K HA -0.045 4.287 4.320 0.021 0.000 0.202 187 K C 2.093 178.676 176.600 -0.029 0.000 1.051 187 K CA 1.404 57.679 56.287 -0.019 0.000 0.952 187 K CB 0.157 32.654 32.500 -0.006 0.000 0.736 187 K HN 0.328 nan 8.250 nan 0.000 0.453 188 S N -0.104 115.562 115.700 -0.057 0.000 2.503 188 S HA 0.059 4.541 4.470 0.021 0.000 0.215 188 S C 0.482 175.039 174.600 -0.071 0.000 1.003 188 S CA -0.086 58.069 58.200 -0.075 0.000 0.910 188 S CB 0.134 63.246 63.200 -0.147 0.000 0.790 188 S HN 0.205 nan 8.310 nan 0.000 0.514 189 K N -0.386 119.976 120.400 -0.063 0.000 3.130 189 K HA -0.189 4.144 4.320 0.021 0.000 0.282 189 K C 0.049 176.612 176.600 -0.062 0.000 1.145 189 K CA 0.413 56.671 56.287 -0.049 0.000 0.831 189 K CB -2.980 29.504 32.500 -0.028 0.000 1.226 189 K HN 0.549 nan 8.250 nan 0.000 0.478 190 c N -0.128 118.406 118.600 -0.111 0.000 4.350 190 c HA -0.203 4.379 4.570 0.021 0.000 0.302 190 c C 2.012 176.046 174.090 -0.094 0.000 1.390 190 c CA 1.352 57.596 56.329 -0.142 0.000 2.016 190 c CB -2.462 39.970 42.510 -0.130 0.000 1.271 190 c HN 0.800 nan 8.230 nan 0.000 0.760 191 Q N -0.294 119.450 119.800 -0.094 0.000 2.302 191 Q HA 0.036 4.388 4.340 0.021 0.000 0.202 191 Q C 0.530 176.492 176.000 -0.063 0.000 0.936 191 Q CA 1.103 56.873 55.803 -0.054 0.000 0.886 191 Q CB -0.029 28.689 28.738 -0.033 0.000 0.986 191 Q HN 0.689 nan 8.270 nan 0.000 0.487 192 T N 1.517 115.991 114.554 -0.133 0.000 2.869 192 T HA 0.072 4.434 4.350 0.021 0.000 0.295 192 T C 0.366 174.973 174.700 -0.155 0.000 0.987 192 T CA -0.362 61.658 62.100 -0.134 0.000 1.109 192 T CB 1.698 70.427 68.868 -0.231 0.000 0.932 192 T HN 0.169 nan 8.240 nan 0.000 0.518 193 E N 1.950 122.145 120.200 -0.008 0.000 2.118 193 E HA -0.114 4.249 4.350 0.021 0.000 0.195 193 E C 1.903 178.540 176.600 0.061 0.000 0.992 193 E CA 1.600 58.025 56.400 0.041 0.000 0.804 193 E CB -0.024 29.733 29.700 0.094 0.000 0.741 193 E HN 0.887 nan 8.360 nan 0.000 0.458 194 W N 0.090 121.409 121.300 0.031 0.000 2.436 194 W HA -0.047 4.625 4.660 0.020 0.000 0.284 194 W C 1.435 177.977 176.519 0.038 0.000 1.225 194 W CA 0.493 57.861 57.345 0.039 0.000 1.271 194 W CB -0.762 28.728 29.460 0.050 0.000 1.114 194 W HN 0.014 nan 8.180 nan 0.000 0.559 195 I N 1.768 121.854 120.570 -0.807 0.000 2.252 195 I HA -0.248 3.935 4.170 0.021 0.000 0.245 195 I C 2.653 178.541 176.117 -0.383 0.000 1.102 195 I CA 1.492 62.319 61.300 -0.789 0.000 1.385 195 I CB -0.563 36.868 38.000 -0.949 0.000 1.064 195 I HN -0.154 nan 8.210 nan 0.000 0.414 196 K N 1.375 121.604 120.400 -0.285 0.000 2.074 196 K HA -0.224 4.109 4.320 0.021 0.000 0.209 196 K C 2.099 178.608 176.600 -0.153 0.000 1.048 196 K CA 1.775 57.936 56.287 -0.211 0.000 0.926 196 K CB -0.132 32.403 32.500 0.059 0.000 0.713 196 K HN 0.459 nan 8.250 nan 0.000 0.444 197 K N 0.103 120.480 120.400 -0.039 0.000 2.262 197 K HA 0.001 4.333 4.320 0.021 0.000 0.200 197 K C 1.528 178.113 176.600 -0.026 0.000 1.049 197 K CA 0.879 57.170 56.287 0.006 0.000 0.979 197 K CB 0.179 32.721 32.500 0.069 0.000 0.773 197 K HN -0.154 nan 8.250 nan 0.000 0.474 198 K N 0.324 120.722 120.400 -0.003 0.000 2.323 198 K HA 0.143 4.475 4.320 0.021 0.000 0.197 198 K C 0.139 176.634 176.600 -0.176 0.000 1.043 198 K CA 0.398 56.637 56.287 -0.080 0.000 0.997 198 K CB 0.650 33.238 32.500 0.148 0.000 0.807 198 K HN 0.147 nan 8.250 nan 0.000 0.497 199 c N 1.788 120.282 118.600 -0.178 0.000 2.975 199 c HA 0.299 4.882 4.570 0.021 0.000 0.234 199 c C -1.816 172.043 174.090 -0.385 0.000 1.666 199 c CA -1.193 55.008 56.329 -0.212 0.000 1.534 199 c CB 0.470 42.885 42.510 -0.158 0.000 2.642 199 c HN 0.266 nan 8.230 nan 0.000 0.516 200 P HA -0.063 nan 4.420 nan 0.000 0.226 200 P C 1.403 178.393 177.300 -0.517 0.000 1.153 200 P CA 1.432 64.055 63.100 -0.794 0.000 0.777 200 P CB 0.351 31.723 31.700 -0.547 0.000 0.794 201 A N 0.363 123.089 122.820 -0.157 0.000 1.872 201 A HA -0.063 4.269 4.320 0.021 0.000 0.214 201 A C 2.444 180.012 177.584 -0.027 0.000 1.187 201 A CA 1.696 53.759 52.037 0.043 0.000 0.614 201 A CB -1.338 17.721 19.000 0.099 0.000 0.826 201 A HN 0.144 nan 8.150 nan 0.000 0.442 202 S N -0.926 114.715 115.700 -0.099 0.000 2.402 202 S HA -0.155 4.327 4.470 0.021 0.000 0.229 202 S C 1.824 176.338 174.600 -0.144 0.000 1.021 202 S CA 1.347 59.493 58.200 -0.089 0.000 0.974 202 S CB -0.537 62.614 63.200 -0.081 0.000 0.800 202 S HN 0.700 nan 8.310 nan 0.000 0.484 203 c N 0.268 118.662 118.600 -0.344 0.000 2.492 203 c HA 0.205 4.787 4.570 0.021 0.000 0.279 203 c C 1.813 175.806 174.090 -0.162 0.000 1.335 203 c CA 0.062 56.138 56.329 -0.422 0.000 1.734 203 c CB -1.183 40.799 42.510 -0.880 0.000 2.027 203 c HN 0.554 nan 8.230 nan 0.000 0.496 204 F N -0.873 119.074 119.950 -0.007 0.000 2.727 204 F HA 0.296 4.835 4.527 0.021 0.000 0.302 204 F C 1.127 177.011 175.800 0.140 0.000 1.107 204 F CA -1.144 56.883 58.000 0.044 0.000 1.277 204 F CB -1.092 37.900 39.000 -0.015 0.000 1.079 204 F HN 0.026 nan 8.300 nan 0.000 0.594 205 c N 1.084 119.851 118.600 0.279 0.000 2.347 205 c HA 0.428 5.011 4.570 0.021 0.000 0.353 205 c C 0.132 174.340 174.090 0.195 0.000 1.273 205 c CA -0.282 56.185 56.329 0.230 0.000 1.861 205 c CB -1.143 41.477 42.510 0.183 0.000 2.420 205 c HN 0.356 nan 8.230 nan 0.000 0.542 206 H N 3.097 122.219 119.070 0.086 0.000 2.505 206 H HA 0.349 4.917 4.556 0.021 0.000 0.338 206 H C 0.424 175.775 175.328 0.039 0.000 1.057 206 H CA 0.294 56.375 56.048 0.055 0.000 1.202 206 H CB 0.433 30.226 29.762 0.051 0.000 1.466 206 H HN 0.683 nan 8.280 nan 0.000 0.499 207 N N 2.530 120.957 118.700 -0.455 0.000 2.740 207 N HA -0.228 4.524 4.740 0.021 0.000 0.248 207 N C -1.375 174.066 175.510 -0.116 0.000 1.062 207 N CA 1.064 53.922 53.050 -0.320 0.000 0.704 207 N CB -0.674 37.587 38.487 -0.377 0.000 0.968 207 N HN 0.704 nan 8.380 nan 0.000 0.547 208 K N -0.206 120.156 120.400 -0.063 0.000 2.400 208 K HA 0.568 4.900 4.320 0.021 0.000 0.246 208 K C -0.191 176.409 176.600 -0.001 0.000 0.995 208 K CA -0.815 55.458 56.287 -0.024 0.000 0.840 208 K CB 0.982 33.483 32.500 0.001 0.000 1.293 208 K HN 0.035 nan 8.250 nan 0.000 0.445 209 I N 3.281 123.858 120.570 0.011 0.000 2.396 209 I HA 0.197 4.379 4.170 0.021 0.000 0.289 209 I C 0.330 176.519 176.117 0.119 0.000 1.056 209 I CA 0.106 61.449 61.300 0.072 0.000 1.365 209 I CB -0.136 37.920 38.000 0.092 0.000 1.407 209 I HN 0.505 nan 8.210 nan 0.000 0.509 210 I N 0.000 120.670 120.570 0.167 0.000 2.984 210 I HA 0.000 4.182 4.170 0.021 0.000 0.288 210 I CA 0.000 61.409 61.300 0.181 0.000 1.566 210 I CB 0.000 38.064 38.000 0.107 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494