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 1r9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLPGKGITV NPVQSTITEE TFQTLLVSRA LEKLGYTVNK PSEVDYNVGY DATA SEQUENCE TSLASGDATF TAVNWTPLHD NMYEAAGGDK KFYREGVFVN GAAQGYLIDK DATA SEQUENCE KTADQYKITN IAQLKDPKIA KLFDTNGDGK ADLTGcNPGW GcEGAINHQL DATA SEQUENCE AAYELTNTVT HNQGNYAAMM ADTISRYKEG KPVFYYTWTP YWVSNELKPG DATA SEQUENCE KDVVWLQVPF SALPGDKNAD TKLPNGANYG FPVSTMHIVA NKAWAEKNPA DATA SEQUENCE AAKLFAIMQL PVADINAQNA IMHDGKASEG DIQGHVDGWI KAHQQQFDGW DATA SEQUENCE VNEALAAQK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 D N 1.541 121.922 120.400 -0.031 0.000 2.487 2 D HA 0.396 5.036 4.640 -0.000 0.000 0.243 2 D C 0.174 176.440 176.300 -0.057 0.000 1.154 2 D CA 0.552 54.528 54.000 -0.041 0.000 0.876 2 D CB 0.318 41.092 40.800 -0.043 0.000 1.161 2 D HN 0.386 nan 8.370 nan 0.000 0.478 3 L N 5.542 126.727 121.223 -0.063 0.000 2.485 3 L HA 0.082 4.422 4.340 -0.000 0.000 0.275 3 L C -0.818 175.965 176.870 -0.146 0.000 1.207 3 L CA -1.209 53.579 54.840 -0.086 0.000 0.855 3 L CB 0.380 42.394 42.059 -0.074 0.000 1.114 3 L HN 0.395 nan 8.230 nan 0.000 0.485 4 P HA -0.100 nan 4.420 nan 0.000 0.220 4 P C 1.062 178.116 177.300 -0.410 0.000 1.148 4 P CA 1.062 64.030 63.100 -0.220 0.000 0.803 4 P CB 0.201 31.803 31.700 -0.163 0.000 0.782 5 G N -0.621 107.758 108.800 -0.702 0.000 3.141 5 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.218 5 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.218 5 G C 0.498 175.071 174.900 -0.546 0.000 1.170 5 G CA -0.267 44.044 45.100 -1.315 0.000 0.769 5 G HN 0.203 nan 8.290 nan 0.000 0.546 6 K N 0.846 121.070 120.400 -0.294 0.000 2.466 6 K HA 0.326 4.646 4.320 -0.000 0.000 0.278 6 K C 1.501 178.049 176.600 -0.085 0.000 1.048 6 K CA 1.176 57.381 56.287 -0.136 0.000 1.088 6 K CB -0.082 32.360 32.500 -0.096 0.000 0.884 6 K HN 0.310 nan 8.250 nan 0.000 0.478 7 G N 3.538 112.322 108.800 -0.026 0.000 2.199 7 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 7 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 7 G C 0.127 175.064 174.900 0.061 0.000 0.982 7 G CA 0.241 45.350 45.100 0.015 0.000 0.632 7 G HN 0.560 nan 8.290 nan 0.000 0.529 8 I N 1.828 122.452 120.570 0.089 0.000 2.359 8 I HA 0.435 4.605 4.170 -0.000 0.000 0.294 8 I C 0.266 176.576 176.117 0.321 0.000 0.987 8 I CA -0.518 60.919 61.300 0.229 0.000 1.225 8 I CB 1.834 40.019 38.000 0.309 0.000 1.366 8 I HN -0.014 nan 8.210 nan 0.000 0.466 9 T N 5.613 120.336 114.554 0.281 0.000 2.829 9 T HA 0.482 4.831 4.350 -0.000 0.000 0.282 9 T C -0.261 174.560 174.700 0.202 0.000 0.990 9 T CA -0.437 61.794 62.100 0.219 0.000 1.028 9 T CB 1.718 70.665 68.868 0.132 0.000 0.951 9 T HN 0.177 nan 8.240 nan 0.000 0.460 10 V N 4.286 124.286 119.914 0.142 0.000 2.495 10 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 10 V C -0.278 175.797 176.094 -0.031 0.000 1.031 10 V CA -1.024 61.279 62.300 0.005 0.000 0.871 10 V CB 1.742 33.585 31.823 0.034 0.000 0.988 10 V HN 0.781 nan 8.190 nan 0.000 0.432 11 N N 5.519 124.139 118.700 -0.134 0.000 2.621 11 N HA 0.391 5.131 4.740 -0.000 0.000 0.237 11 N C -2.842 172.475 175.510 -0.321 0.000 0.997 11 N CA -1.268 51.683 53.050 -0.164 0.000 0.918 11 N CB 2.064 40.468 38.487 -0.138 0.000 1.122 11 N HN 0.362 nan 8.380 nan 0.000 0.510 12 P HA 0.134 nan 4.420 nan 0.000 0.274 12 P C -0.342 176.644 177.300 -0.524 0.000 1.231 12 P CA -0.313 62.282 63.100 -0.842 0.000 0.790 12 P CB 1.268 32.508 31.700 -0.766 0.000 0.951 13 V N 2.186 121.767 119.914 -0.555 0.000 2.789 13 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 13 V C -0.748 175.176 176.094 -0.283 0.000 1.073 13 V CA -0.380 61.721 62.300 -0.332 0.000 0.921 13 V CB 1.740 33.400 31.823 -0.270 0.000 1.009 13 V HN 0.768 nan 8.190 nan 0.000 0.426 14 Q N 3.578 123.271 119.800 -0.179 0.000 2.857 14 Q HA 0.705 5.045 4.340 -0.000 0.000 0.319 14 Q C -0.633 175.291 176.000 -0.125 0.000 0.963 14 Q CA -0.599 55.143 55.803 -0.101 0.000 0.770 14 Q CB 1.808 30.517 28.738 -0.048 0.000 1.492 14 Q HN 0.805 nan 8.270 nan 0.000 0.493 15 S N -0.519 115.087 115.700 -0.157 0.000 2.646 15 S HA 0.211 4.681 4.470 -0.000 0.000 0.273 15 S C 0.944 175.477 174.600 -0.110 0.000 1.168 15 S CA 0.175 58.194 58.200 -0.301 0.000 1.013 15 S CB 0.607 63.349 63.200 -0.763 0.000 1.098 15 S HN 0.843 nan 8.310 nan 0.000 0.544 16 T N -1.522 112.995 114.554 -0.063 0.000 3.148 16 T HA 0.252 4.602 4.350 -0.000 0.000 0.253 16 T C 0.630 175.406 174.700 0.126 0.000 1.134 16 T CA -0.041 62.084 62.100 0.041 0.000 1.051 16 T CB -0.945 67.958 68.868 0.059 0.000 0.959 16 T HN 0.523 nan 8.240 nan 0.000 0.525 17 I N 3.294 123.943 120.570 0.132 0.000 2.574 17 I HA 0.031 4.201 4.170 -0.000 0.000 0.291 17 I C 1.438 177.691 176.117 0.225 0.000 1.131 17 I CA -0.224 61.218 61.300 0.236 0.000 1.352 17 I CB 0.415 38.527 38.000 0.186 0.000 1.431 17 I HN 0.180 nan 8.210 nan 0.000 0.543 18 T N 3.402 118.103 114.554 0.244 0.000 2.897 18 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 18 T C 1.472 176.310 174.700 0.230 0.000 1.084 18 T CA 1.211 63.433 62.100 0.204 0.000 1.123 18 T CB -0.171 68.807 68.868 0.183 0.000 0.865 18 T HN 0.525 nan 8.240 nan 0.000 0.496 19 E N 0.986 121.369 120.200 0.304 0.000 2.478 19 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 19 E C 1.903 178.679 176.600 0.294 0.000 1.046 19 E CA 0.474 57.059 56.400 0.309 0.000 0.870 19 E CB -0.085 29.877 29.700 0.436 0.000 0.818 19 E HN 0.572 nan 8.360 nan 0.000 0.527 20 E N -0.701 119.657 120.200 0.263 0.000 2.478 20 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 20 E C 1.196 177.910 176.600 0.189 0.000 1.045 20 E CA 0.497 57.031 56.400 0.223 0.000 0.868 20 E CB 0.309 30.122 29.700 0.188 0.000 0.885 20 E HN 0.173 nan 8.360 nan 0.000 0.505 21 T N 1.013 115.685 114.554 0.195 0.000 2.777 21 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 21 T C 1.446 176.266 174.700 0.201 0.000 1.040 21 T CA 0.765 62.966 62.100 0.169 0.000 1.141 21 T CB -0.301 68.665 68.868 0.163 0.000 0.868 21 T HN 0.205 nan 8.240 nan 0.000 0.444 22 F N 2.971 122.977 119.950 0.093 0.000 2.065 22 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 22 F C 2.648 178.481 175.800 0.056 0.000 1.112 22 F CA 2.023 60.067 58.000 0.074 0.000 1.212 22 F CB -0.596 38.430 39.000 0.043 0.000 0.975 22 F HN 0.234 nan 8.300 nan 0.000 0.476 23 Q N -1.119 118.651 119.800 -0.051 0.000 2.172 23 Q HA -0.111 4.228 4.340 -0.000 0.000 0.200 23 Q C 1.826 177.861 176.000 0.060 0.000 0.964 23 Q CA 1.793 57.535 55.803 -0.103 0.000 0.855 23 Q CB -0.969 27.816 28.738 0.079 0.000 0.918 23 Q HN 0.375 nan 8.270 nan 0.000 0.444 24 T N 2.169 116.775 114.554 0.086 0.000 2.737 24 T HA -0.030 4.319 4.350 -0.000 0.000 0.265 24 T C 1.855 176.625 174.700 0.117 0.000 1.038 24 T CA 1.188 63.354 62.100 0.111 0.000 1.144 24 T CB -0.156 68.745 68.868 0.054 0.000 0.866 24 T HN 0.211 nan 8.240 nan 0.000 0.434 25 L N 0.524 121.783 121.223 0.059 0.000 2.201 25 L HA 0.015 4.355 4.340 -0.000 0.000 0.212 25 L C 2.394 179.286 176.870 0.037 0.000 1.105 25 L CA 0.386 55.265 54.840 0.066 0.000 0.775 25 L CB -0.531 41.569 42.059 0.069 0.000 0.913 25 L HN 0.215 nan 8.230 nan 0.000 0.440 26 L N -0.227 120.951 121.223 -0.074 0.000 2.046 26 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 26 L C 2.372 179.308 176.870 0.111 0.000 1.077 26 L CA 1.735 56.543 54.840 -0.055 0.000 0.747 26 L CB -0.416 41.470 42.059 -0.288 0.000 0.896 26 L HN -0.071 nan 8.230 nan 0.000 0.432 27 V N -0.907 119.029 119.914 0.036 0.000 2.407 27 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 27 V C 2.562 178.677 176.094 0.034 0.000 1.055 27 V CA 1.747 64.012 62.300 -0.058 0.000 1.049 27 V CB -0.818 30.801 31.823 -0.340 0.000 0.662 27 V HN 0.503 nan 8.190 nan 0.000 0.455 28 S N -0.349 115.441 115.700 0.151 0.000 2.370 28 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 28 S C 2.154 176.866 174.600 0.187 0.000 1.033 28 S CA 1.180 59.495 58.200 0.193 0.000 1.011 28 S CB -0.327 62.992 63.200 0.198 0.000 0.852 28 S HN 0.432 nan 8.310 nan 0.000 0.457 29 R N 1.399 122.024 120.500 0.208 0.000 2.096 29 R HA 0.079 4.419 4.340 -0.000 0.000 0.235 29 R C 2.448 178.989 176.300 0.401 0.000 1.127 29 R CA 1.295 57.557 56.100 0.269 0.000 0.968 29 R CB -1.131 29.306 30.300 0.228 0.000 0.861 29 R HN 0.465 nan 8.270 nan 0.000 0.440 30 A N 0.899 123.963 122.820 0.406 0.000 1.898 30 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 30 A C 2.367 180.041 177.584 0.152 0.000 1.181 30 A CA 0.913 53.106 52.037 0.260 0.000 0.620 30 A CB -0.489 18.583 19.000 0.119 0.000 0.819 30 A HN 0.191 nan 8.150 nan 0.000 0.442 31 L N -0.686 120.619 121.223 0.135 0.000 2.141 31 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 31 L C 2.522 179.564 176.870 0.287 0.000 1.094 31 L CA 1.403 56.344 54.840 0.168 0.000 0.763 31 L CB -0.504 41.596 42.059 0.068 0.000 0.908 31 L HN 0.469 nan 8.230 nan 0.000 0.437 32 E N -0.074 120.267 120.200 0.236 0.000 2.110 32 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 32 E C 2.068 178.775 176.600 0.179 0.000 0.988 32 E CA 0.775 57.302 56.400 0.210 0.000 0.804 32 E CB 0.106 29.917 29.700 0.184 0.000 0.745 32 E HN 0.311 nan 8.360 nan 0.000 0.458 33 K N 0.431 120.946 120.400 0.192 0.000 2.283 33 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 33 K C 1.846 178.506 176.600 0.099 0.000 1.048 33 K CA 0.664 57.041 56.287 0.151 0.000 0.948 33 K CB 0.027 32.634 32.500 0.179 0.000 0.742 33 K HN 0.252 nan 8.250 nan 0.000 0.458 34 L N -0.270 121.027 121.223 0.124 0.000 2.591 34 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 34 L C 1.216 178.077 176.870 -0.016 0.000 1.133 34 L CA 0.490 55.382 54.840 0.086 0.000 0.880 34 L CB -0.196 41.975 42.059 0.187 0.000 1.033 34 L HN 0.367 nan 8.230 nan 0.000 0.450 35 G N -1.476 107.337 108.800 0.022 0.000 2.195 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.224 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.224 35 G C 0.094 174.956 174.900 -0.064 0.000 0.990 35 G CA -0.520 44.544 45.100 -0.059 0.000 0.639 35 G HN 0.226 nan 8.290 nan 0.000 0.514 36 Y N 1.785 122.132 120.300 0.080 0.000 2.480 36 Y HA 0.425 4.975 4.550 -0.000 0.000 0.338 36 Y C 1.420 177.384 175.900 0.106 0.000 1.220 36 Y CA 0.968 59.136 58.100 0.113 0.000 1.430 36 Y CB 0.668 39.228 38.460 0.166 0.000 1.311 36 Y HN 0.024 nan 8.280 nan 0.000 0.575 37 T N 3.527 118.239 114.554 0.263 0.000 2.729 37 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 37 T C -0.581 174.237 174.700 0.197 0.000 0.928 37 T CA -0.596 61.615 62.100 0.185 0.000 1.045 37 T CB -0.039 68.910 68.868 0.135 0.000 0.902 37 T HN 0.304 nan 8.240 nan 0.000 0.500 38 V N 5.305 125.318 119.914 0.166 0.000 2.384 38 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 38 V C 0.365 176.516 176.094 0.095 0.000 1.020 38 V CA -1.248 61.138 62.300 0.144 0.000 0.850 38 V CB 1.174 33.099 31.823 0.170 0.000 0.987 38 V HN 0.737 nan 8.190 nan 0.000 0.436 39 N N 3.336 122.073 118.700 0.062 0.000 2.424 39 N HA 0.244 4.984 4.740 -0.000 0.000 0.257 39 N C 0.111 175.631 175.510 0.018 0.000 1.250 39 N CA -0.435 52.634 53.050 0.033 0.000 0.946 39 N CB 0.700 39.193 38.487 0.010 0.000 1.175 39 N HN 0.514 nan 8.380 nan 0.000 0.477 40 K N 1.286 121.693 120.400 0.012 0.000 2.414 40 K HA 0.169 4.489 4.320 -0.000 0.000 0.272 40 K C -2.126 174.453 176.600 -0.034 0.000 0.993 40 K CA -0.982 55.307 56.287 0.004 0.000 0.964 40 K CB -0.241 32.265 32.500 0.011 0.000 0.925 40 K HN 0.339 nan 8.250 nan 0.000 0.487 41 P HA 0.025 nan 4.420 nan 0.000 0.268 41 P C -0.698 176.552 177.300 -0.083 0.000 1.205 41 P CA 0.158 63.195 63.100 -0.105 0.000 0.771 41 P CB 0.531 32.174 31.700 -0.094 0.000 0.858 42 S N 1.706 117.339 115.700 -0.111 0.000 2.545 42 S HA 0.194 4.664 4.470 -0.000 0.000 0.275 42 S C -0.084 174.462 174.600 -0.090 0.000 1.299 42 S CA -0.580 57.568 58.200 -0.086 0.000 1.048 42 S CB 0.263 63.407 63.200 -0.092 0.000 0.938 42 S HN 0.370 nan 8.310 nan 0.000 0.496 43 E N 1.876 122.039 120.200 -0.062 0.000 2.102 43 E HA 0.481 4.831 4.350 -0.000 0.000 0.263 43 E C -0.587 175.975 176.600 -0.064 0.000 0.894 43 E CA -0.623 55.741 56.400 -0.061 0.000 0.746 43 E CB 1.093 30.778 29.700 -0.025 0.000 1.129 43 E HN 0.447 nan 8.360 nan 0.000 0.416 44 V N -0.714 119.144 119.914 -0.095 0.000 3.130 44 V HA 0.457 4.577 4.120 -0.000 0.000 0.310 44 V C -0.227 175.790 176.094 -0.127 0.000 1.158 44 V CA -1.366 60.883 62.300 -0.086 0.000 1.029 44 V CB 1.975 33.755 31.823 -0.072 0.000 1.057 44 V HN 0.330 nan 8.190 nan 0.000 0.436 45 D N 0.286 120.634 120.400 -0.087 0.000 2.506 45 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 45 D C 0.766 177.024 176.300 -0.070 0.000 1.143 45 D CA 0.804 54.752 54.000 -0.085 0.000 0.871 45 D CB 0.322 41.115 40.800 -0.010 0.000 1.190 45 D HN 0.630 nan 8.370 nan 0.000 0.459 46 Y N 1.302 121.608 120.300 0.011 0.000 2.114 46 Y HA -0.287 4.262 4.550 -0.000 0.000 0.282 46 Y C 2.398 178.295 175.900 -0.004 0.000 1.165 46 Y CA 1.194 59.263 58.100 -0.052 0.000 1.148 46 Y CB -0.171 38.256 38.460 -0.054 0.000 0.972 46 Y HN 0.542 nan 8.280 nan 0.000 0.504 47 N N 0.335 119.177 118.700 0.235 0.000 2.166 47 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 47 N C 1.716 177.322 175.510 0.160 0.000 1.019 47 N CA 1.438 54.626 53.050 0.229 0.000 0.856 47 N CB -0.093 38.478 38.487 0.140 0.000 0.993 47 N HN 0.170 nan 8.380 nan 0.000 0.426 48 V N 0.823 120.784 119.914 0.079 0.000 2.427 48 V HA -0.117 4.002 4.120 -0.000 0.000 0.248 48 V C 2.544 178.644 176.094 0.010 0.000 1.051 48 V CA 1.805 64.128 62.300 0.038 0.000 1.048 48 V CB -1.042 30.784 31.823 0.006 0.000 0.666 48 V HN 0.398 nan 8.190 nan 0.000 0.456 49 G N -1.165 107.606 108.800 -0.048 0.000 2.446 49 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 49 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 49 G C 1.484 176.306 174.900 -0.130 0.000 1.168 49 G CA 1.029 46.037 45.100 -0.153 0.000 0.771 49 G HN 0.535 nan 8.290 nan 0.000 0.551 50 Y N 1.502 121.848 120.300 0.075 0.000 2.224 50 Y HA -0.146 4.404 4.550 -0.000 0.000 0.289 50 Y C 3.425 179.455 175.900 0.216 0.000 1.146 50 Y CA 1.625 59.797 58.100 0.119 0.000 1.182 50 Y CB -0.317 38.212 38.460 0.115 0.000 0.983 50 Y HN 0.334 nan 8.280 nan 0.000 0.524 51 T N -3.666 111.046 114.554 0.262 0.000 2.812 51 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 51 T C 2.002 176.773 174.700 0.119 0.000 1.042 51 T CA 1.342 63.542 62.100 0.167 0.000 1.140 51 T CB -0.693 68.237 68.868 0.103 0.000 0.870 51 T HN 0.156 nan 8.240 nan 0.000 0.445 52 S N 1.785 117.534 115.700 0.081 0.000 2.382 52 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 52 S C 1.975 176.613 174.600 0.063 0.000 1.027 52 S CA 1.008 59.232 58.200 0.040 0.000 0.991 52 S CB -0.598 62.597 63.200 -0.009 0.000 0.823 52 S HN 0.388 nan 8.310 nan 0.000 0.469 53 L N 0.980 122.273 121.223 0.117 0.000 2.046 53 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 53 L C 2.745 179.785 176.870 0.282 0.000 1.077 53 L CA 1.208 56.164 54.840 0.194 0.000 0.747 53 L CB -0.593 41.617 42.059 0.251 0.000 0.896 53 L HN 0.337 nan 8.230 nan 0.000 0.432 54 A N -0.396 122.599 122.820 0.292 0.000 1.969 54 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 54 A C 2.478 180.065 177.584 0.004 0.000 1.169 54 A CA 1.752 53.803 52.037 0.023 0.000 0.635 54 A CB -0.515 18.419 19.000 -0.110 0.000 0.810 54 A HN 0.512 nan 8.150 nan 0.000 0.445 55 S N -2.118 113.606 115.700 0.040 0.000 2.470 55 S HA 0.343 4.813 4.470 -0.000 0.000 0.225 55 S C 1.517 176.139 174.600 0.037 0.000 1.006 55 S CA 1.278 59.493 58.200 0.025 0.000 0.934 55 S CB -0.167 63.047 63.200 0.024 0.000 0.778 55 S HN 1.893 nan 8.310 nan 0.000 0.517 56 G N 0.929 109.759 108.800 0.050 0.000 2.176 56 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 56 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 56 G C 0.445 175.356 174.900 0.018 0.000 0.986 56 G CA 0.334 45.465 45.100 0.051 0.000 0.643 56 G HN 0.480 nan 8.290 nan 0.000 0.522 57 D N 0.568 120.973 120.400 0.007 0.000 2.178 57 D HA 0.259 4.899 4.640 -0.000 0.000 0.202 57 D C 1.611 177.881 176.300 -0.050 0.000 0.974 57 D CA 1.582 55.574 54.000 -0.013 0.000 0.841 57 D CB 0.088 40.883 40.800 -0.008 0.000 0.953 57 D HN 0.883 nan 8.370 nan 0.000 0.478 58 A N -0.512 122.269 122.820 -0.065 0.000 2.337 58 A HA 0.518 4.838 4.320 -0.000 0.000 0.331 58 A C 0.878 178.360 177.584 -0.169 0.000 1.137 58 A CA -0.472 51.485 52.037 -0.133 0.000 0.807 58 A CB 1.717 20.631 19.000 -0.142 0.000 1.250 58 A HN -0.057 nan 8.150 nan 0.000 0.468 59 T N 0.311 114.697 114.554 -0.281 0.000 2.988 59 T HA 0.309 4.659 4.350 -0.000 0.000 0.240 59 T C 0.027 174.593 174.700 -0.222 0.000 1.014 59 T CA 1.483 63.338 62.100 -0.408 0.000 1.155 59 T CB -0.275 68.212 68.868 -0.635 0.000 0.872 59 T HN 0.847 nan 8.240 nan 0.000 0.440 60 F N 0.133 119.870 119.950 -0.356 0.000 2.645 60 F HA 0.768 5.295 4.527 -0.000 0.000 0.310 60 F C -0.907 174.708 175.800 -0.307 0.000 1.102 60 F CA -1.164 56.614 58.000 -0.370 0.000 0.952 60 F CB 1.675 40.306 39.000 -0.615 0.000 1.326 60 F HN -0.181 nan 8.300 nan 0.000 0.456 61 T N 0.527 114.937 114.554 -0.240 0.000 2.924 61 T HA 0.730 5.079 4.350 -0.000 0.000 0.291 61 T C -0.205 174.468 174.700 -0.046 0.000 1.045 61 T CA -0.059 61.887 62.100 -0.256 0.000 1.015 61 T CB 1.583 70.306 68.868 -0.241 0.000 1.103 61 T HN 1.216 nan 8.240 nan 0.000 0.496 62 A N 2.196 124.996 122.820 -0.034 0.000 2.589 62 A HA 0.447 4.767 4.320 -0.000 0.000 0.283 62 A C 0.751 178.359 177.584 0.040 0.000 1.187 62 A CA 0.181 52.194 52.037 -0.041 0.000 0.957 62 A CB 0.008 18.988 19.000 -0.033 0.000 1.175 62 A HN 1.199 nan 8.150 nan 0.000 0.532 63 V N -1.646 118.272 119.914 0.006 0.000 2.838 63 V HA 0.308 4.428 4.120 -0.000 0.000 0.363 63 V C -0.136 175.921 176.094 -0.062 0.000 1.324 63 V CA -0.572 61.730 62.300 0.003 0.000 1.220 63 V CB -0.570 31.359 31.823 0.177 0.000 1.328 63 V HN 0.477 nan 8.190 nan 0.000 0.595 64 N N 1.294 119.945 118.700 -0.081 0.000 2.420 64 N HA 0.131 4.871 4.740 -0.000 0.000 0.262 64 N C -1.224 174.139 175.510 -0.245 0.000 1.144 64 N CA -0.312 52.712 53.050 -0.043 0.000 0.952 64 N CB 0.652 39.188 38.487 0.082 0.000 1.081 64 N HN 0.577 nan 8.380 nan 0.000 0.480 65 W N 2.268 123.125 121.300 -0.738 0.000 2.417 65 W HA 0.293 4.953 4.660 -0.000 0.000 0.317 65 W C 0.186 176.542 176.519 -0.271 0.000 1.121 65 W CA -0.327 56.693 57.345 -0.540 0.000 1.208 65 W CB 1.538 30.537 29.460 -0.768 0.000 1.253 65 W HN 0.246 nan 8.180 nan 0.000 0.533 66 T N 5.221 119.823 114.554 0.081 0.000 2.792 66 T HA 0.248 4.598 4.350 -0.000 0.000 0.280 66 T C -1.823 172.947 174.700 0.116 0.000 0.990 66 T CA -1.192 60.944 62.100 0.060 0.000 0.960 66 T CB 1.995 70.898 68.868 0.058 0.000 0.939 66 T HN 0.243 nan 8.240 nan 0.000 0.439 67 P HA 0.255 nan 4.420 nan 0.000 0.267 67 P C 1.314 178.656 177.300 0.069 0.000 1.289 67 P CA -0.025 63.109 63.100 0.057 0.000 0.866 67 P CB 0.282 32.012 31.700 0.049 0.000 1.309 68 L N -0.496 120.792 121.223 0.109 0.000 2.191 68 L HA -0.126 4.213 4.340 -0.000 0.000 0.212 68 L C 2.115 179.066 176.870 0.135 0.000 1.103 68 L CA 1.389 56.279 54.840 0.083 0.000 0.769 68 L CB -0.825 41.217 42.059 -0.029 0.000 0.908 68 L HN 0.223 nan 8.230 nan 0.000 0.438 69 H N -1.626 117.396 119.070 -0.080 0.000 2.551 69 H HA -0.005 4.551 4.556 -0.000 0.000 0.271 69 H C 1.061 176.310 175.328 -0.131 0.000 0.984 69 H CA -0.353 55.627 56.048 -0.112 0.000 1.164 69 H CB 0.556 30.276 29.762 -0.070 0.000 1.437 69 H HN 0.295 nan 8.280 nan 0.000 0.550 70 D N 1.066 121.469 120.400 0.004 0.000 2.123 70 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 70 D C 1.769 178.073 176.300 0.007 0.000 0.992 70 D CA 0.901 54.888 54.000 -0.022 0.000 0.833 70 D CB -0.080 40.700 40.800 -0.033 0.000 0.954 70 D HN 0.345 nan 8.370 nan 0.000 0.455 71 N N 0.054 118.739 118.700 -0.024 0.000 2.120 71 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 71 N C 1.915 177.400 175.510 -0.041 0.000 1.024 71 N CA 0.699 53.731 53.050 -0.030 0.000 0.852 71 N CB -0.245 38.214 38.487 -0.047 0.000 1.003 71 N HN 0.297 nan 8.380 nan 0.000 0.424 72 M N -0.834 118.713 119.600 -0.088 0.000 2.254 72 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 72 M C 1.958 178.133 176.300 -0.207 0.000 1.066 72 M CA 0.998 56.221 55.300 -0.128 0.000 1.123 72 M CB -0.251 32.253 32.600 -0.158 0.000 1.388 72 M HN 0.098 nan 8.290 nan 0.000 0.425 73 Y N 1.518 121.569 120.300 -0.414 0.000 2.133 73 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 73 Y C 2.370 178.257 175.900 -0.021 0.000 1.134 73 Y CA 1.686 59.575 58.100 -0.351 0.000 1.133 73 Y CB 0.008 38.273 38.460 -0.325 0.000 0.987 73 Y HN 0.123 nan 8.280 nan 0.000 0.502 74 E N 0.374 120.635 120.200 0.102 0.000 2.051 74 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 74 E C 2.432 179.015 176.600 -0.028 0.000 0.991 74 E CA 1.161 57.581 56.400 0.034 0.000 0.799 74 E CB -0.833 28.902 29.700 0.058 0.000 0.748 74 E HN 0.570 nan 8.360 nan 0.000 0.449 75 A N 1.444 124.253 122.820 -0.019 0.000 1.948 75 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 75 A C 2.283 179.853 177.584 -0.023 0.000 1.177 75 A CA 2.120 54.145 52.037 -0.020 0.000 0.636 75 A CB -0.448 18.546 19.000 -0.010 0.000 0.815 75 A HN 0.252 nan 8.150 nan 0.000 0.449 76 A N -2.582 120.235 122.820 -0.006 0.000 2.238 76 A HA 0.440 4.760 4.320 -0.000 0.000 0.208 76 A C 1.623 179.112 177.584 -0.157 0.000 1.177 76 A CA 1.346 53.392 52.037 0.016 0.000 0.804 76 A CB -0.459 18.672 19.000 0.218 0.000 0.823 76 A HN 1.694 nan 8.150 nan 0.000 0.482 77 G N -3.037 105.634 108.800 -0.214 0.000 2.813 77 G HA2 0.334 4.294 3.960 -0.000 0.000 0.194 77 G HA3 0.334 4.294 3.960 -0.000 0.000 0.194 77 G C 1.356 176.049 174.900 -0.345 0.000 1.010 77 G CA 0.639 45.544 45.100 -0.325 0.000 0.771 77 G HN 2.006 nan 8.290 nan 0.000 0.485 78 G N 0.857 109.425 108.800 -0.386 0.000 2.566 78 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 78 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 78 G C 0.541 175.285 174.900 -0.260 0.000 1.225 78 G CA 0.927 45.816 45.100 -0.352 0.000 0.966 78 G HN 0.598 nan 8.290 nan 0.000 0.560 79 D N 0.206 120.600 120.400 -0.010 0.000 2.310 79 D HA -0.013 4.627 4.640 -0.000 0.000 0.212 79 D C 2.151 178.442 176.300 -0.015 0.000 0.965 79 D CA 1.345 55.384 54.000 0.065 0.000 0.879 79 D CB -0.024 40.836 40.800 0.101 0.000 0.921 79 D HN 0.516 nan 8.370 nan 0.000 0.510 80 K N 0.560 120.905 120.400 -0.093 0.000 2.155 80 K HA -0.042 4.277 4.320 -0.000 0.000 0.203 80 K C 1.582 178.086 176.600 -0.160 0.000 1.052 80 K CA 0.930 57.156 56.287 -0.102 0.000 0.948 80 K CB 0.363 32.801 32.500 -0.104 0.000 0.728 80 K HN -0.176 nan 8.250 nan 0.000 0.448 81 K N -0.621 119.571 120.400 -0.347 0.000 2.360 81 K HA 0.151 4.470 4.320 -0.000 0.000 0.196 81 K C -0.398 175.939 176.600 -0.439 0.000 1.049 81 K CA 0.191 56.192 56.287 -0.477 0.000 1.049 81 K CB 0.693 32.747 32.500 -0.743 0.000 0.881 81 K HN 0.038 nan 8.250 nan 0.000 0.542 82 F N 0.104 120.048 119.950 -0.010 0.000 2.532 82 F HA 0.257 4.784 4.527 -0.000 0.000 0.321 82 F C -0.122 175.786 175.800 0.180 0.000 1.089 82 F CA -1.628 56.419 58.000 0.077 0.000 0.926 82 F CB 1.280 40.273 39.000 -0.011 0.000 1.168 82 F HN -0.158 nan 8.300 nan 0.000 0.459 83 Y N 3.895 124.395 120.300 0.334 0.000 2.350 83 Y HA 0.517 5.067 4.550 -0.000 0.000 0.340 83 Y C -0.440 175.599 175.900 0.231 0.000 1.006 83 Y CA -0.668 57.582 58.100 0.250 0.000 1.166 83 Y CB 0.663 39.270 38.460 0.246 0.000 1.168 83 Y HN 0.583 nan 8.280 nan 0.000 0.502 84 R N 5.419 125.746 120.500 -0.290 0.000 2.539 84 R HA 0.312 4.652 4.340 -0.000 0.000 0.295 84 R C -1.711 174.331 176.300 -0.430 0.000 1.138 84 R CA -0.445 55.490 56.100 -0.275 0.000 0.936 84 R CB 0.831 31.064 30.300 -0.111 0.000 1.182 84 R HN 0.658 nan 8.270 nan 0.000 0.459 85 E N 2.166 122.111 120.200 -0.425 0.000 2.288 85 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 85 E C 0.089 176.658 176.600 -0.052 0.000 0.885 85 E CA -0.002 56.250 56.400 -0.247 0.000 0.767 85 E CB 2.074 31.620 29.700 -0.256 0.000 1.220 85 E HN 0.876 nan 8.360 nan 0.000 0.427 86 G N 0.379 109.176 108.800 -0.006 0.000 2.693 86 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 86 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 86 G C -0.956 174.019 174.900 0.124 0.000 1.354 86 G CA -0.358 44.767 45.100 0.042 0.000 0.873 86 G HN 0.431 nan 8.290 nan 0.000 0.562 87 V N 0.438 120.372 119.914 0.032 0.000 2.488 87 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 87 V C 0.776 176.815 176.094 -0.092 0.000 1.027 87 V CA -0.066 62.168 62.300 -0.111 0.000 0.862 87 V CB 1.350 33.094 31.823 -0.132 0.000 1.008 87 V HN 0.907 nan 8.190 nan 0.000 0.428 88 F N 5.308 125.052 119.950 -0.343 0.000 2.149 88 F HA 0.197 4.724 4.527 -0.000 0.000 0.294 88 F C 0.724 176.350 175.800 -0.290 0.000 1.095 88 F CA 1.200 59.020 58.000 -0.301 0.000 1.276 88 F CB 0.575 39.396 39.000 -0.298 0.000 1.023 88 F HN 0.265 nan 8.300 nan 0.000 0.480 89 V N 1.926 121.566 119.914 -0.456 0.000 2.525 89 V HA 0.314 4.434 4.120 -0.000 0.000 0.299 89 V C -0.589 175.272 176.094 -0.389 0.000 1.034 89 V CA -1.123 60.884 62.300 -0.488 0.000 0.863 89 V CB 1.301 32.782 31.823 -0.570 0.000 0.999 89 V HN 0.109 nan 8.190 nan 0.000 0.423 90 N N 2.327 120.866 118.700 -0.267 0.000 2.443 90 N HA 0.600 5.340 4.740 -0.000 0.000 0.293 90 N C 0.860 176.276 175.510 -0.156 0.000 1.159 90 N CA 0.856 53.787 53.050 -0.199 0.000 0.904 90 N CB 2.024 40.434 38.487 -0.129 0.000 1.214 90 N HN 1.083 nan 8.380 nan 0.000 0.513 91 G N -0.071 108.657 108.800 -0.121 0.000 2.132 91 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.228 91 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.228 91 G C 0.096 174.955 174.900 -0.067 0.000 1.000 91 G CA 0.235 45.287 45.100 -0.080 0.000 0.693 91 G HN 0.824 nan 8.290 nan 0.000 0.515 92 A N -0.476 122.299 122.820 -0.075 0.000 2.371 92 A HA 0.927 5.247 4.320 -0.000 0.000 0.257 92 A C 0.714 178.317 177.584 0.033 0.000 1.089 92 A CA 0.966 53.009 52.037 0.009 0.000 0.794 92 A CB 0.934 19.948 19.000 0.022 0.000 1.029 92 A HN 2.143 nan 8.150 nan 0.000 0.488 93 A N 1.291 124.135 122.820 0.041 0.000 2.413 93 A HA 0.768 5.088 4.320 -0.000 0.000 0.307 93 A C -0.462 177.077 177.584 -0.075 0.000 1.087 93 A CA -0.511 51.471 52.037 -0.091 0.000 0.750 93 A CB 1.191 20.067 19.000 -0.206 0.000 1.296 93 A HN 1.149 nan 8.150 nan 0.000 0.423 94 Q N 0.133 119.776 119.800 -0.261 0.000 2.590 94 Q HA 0.799 5.138 4.340 -0.000 0.000 0.295 94 Q C -0.246 175.479 176.000 -0.459 0.000 0.973 94 Q CA -0.686 54.881 55.803 -0.393 0.000 0.768 94 Q CB 1.760 30.145 28.738 -0.587 0.000 1.479 94 Q HN 2.128 nan 8.270 nan 0.000 0.419 95 G N -0.349 108.198 108.800 -0.421 0.000 2.352 95 G HA2 0.227 4.187 3.960 -0.000 0.000 0.283 95 G HA3 0.227 4.187 3.960 -0.000 0.000 0.283 95 G C -2.187 172.689 174.900 -0.039 0.000 1.308 95 G CA -0.933 44.126 45.100 -0.069 0.000 0.892 95 G HN 0.454 nan 8.290 nan 0.000 0.504 96 Y N -0.515 120.031 120.300 0.411 0.000 2.377 96 Y HA 0.776 5.326 4.550 -0.000 0.000 0.339 96 Y C 0.309 176.255 175.900 0.076 0.000 1.011 96 Y CA -0.768 57.450 58.100 0.197 0.000 1.093 96 Y CB 1.972 40.605 38.460 0.288 0.000 1.201 96 Y HN 0.448 nan 8.280 nan 0.000 0.455 97 L N 4.646 125.779 121.223 -0.151 0.000 2.388 97 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 97 L C -0.554 176.194 176.870 -0.203 0.000 0.998 97 L CA -0.769 53.859 54.840 -0.352 0.000 0.817 97 L CB 2.163 43.697 42.059 -0.874 0.000 1.338 97 L HN 0.580 nan 8.230 nan 0.000 0.414 98 I N -2.288 118.248 120.570 -0.056 0.000 3.002 98 I HA 0.584 4.754 4.170 -0.000 0.000 0.310 98 I C -0.871 175.328 176.117 0.137 0.000 1.087 98 I CA -0.960 60.386 61.300 0.077 0.000 1.017 98 I CB 1.976 39.985 38.000 0.016 0.000 1.226 98 I HN 0.631 nan 8.210 nan 0.000 0.443 99 D N 2.771 123.335 120.400 0.273 0.000 2.443 99 D HA -0.042 4.597 4.640 -0.000 0.000 0.239 99 D C 0.331 176.762 176.300 0.218 0.000 1.136 99 D CA -0.226 53.938 54.000 0.273 0.000 0.879 99 D CB 1.861 42.922 40.800 0.435 0.000 1.195 99 D HN 0.819 nan 8.370 nan 0.000 0.443 100 K N 1.793 122.299 120.400 0.177 0.000 2.097 100 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 100 K C 1.941 178.628 176.600 0.144 0.000 1.049 100 K CA 0.829 57.198 56.287 0.137 0.000 0.933 100 K CB 0.059 32.623 32.500 0.107 0.000 0.717 100 K HN 0.391 nan 8.250 nan 0.000 0.442 101 K N 0.146 120.645 120.400 0.164 0.000 2.009 101 K HA -0.142 4.177 4.320 -0.000 0.000 0.210 101 K C 1.774 178.459 176.600 0.141 0.000 1.049 101 K CA 2.070 58.432 56.287 0.126 0.000 0.929 101 K CB -0.203 32.361 32.500 0.107 0.000 0.714 101 K HN 0.135 nan 8.250 nan 0.000 0.440 102 T N 0.898 115.564 114.554 0.188 0.000 2.777 102 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 102 T C 1.897 176.762 174.700 0.276 0.000 1.040 102 T CA 1.281 63.527 62.100 0.243 0.000 1.141 102 T CB -0.286 68.694 68.868 0.187 0.000 0.868 102 T HN 0.423 nan 8.240 nan 0.000 0.444 103 A N 1.996 124.948 122.820 0.221 0.000 1.908 103 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 103 A C 2.131 179.802 177.584 0.144 0.000 1.181 103 A CA 1.851 53.997 52.037 0.181 0.000 0.627 103 A CB -0.641 18.445 19.000 0.143 0.000 0.818 103 A HN 0.341 nan 8.150 nan 0.000 0.445 104 D N -0.837 119.631 120.400 0.113 0.000 2.149 104 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 104 D C 2.231 178.547 176.300 0.027 0.000 0.972 104 D CA 1.129 55.169 54.000 0.066 0.000 0.835 104 D CB -0.314 40.518 40.800 0.053 0.000 0.966 104 D HN 0.603 nan 8.370 nan 0.000 0.476 105 Q N -0.701 119.106 119.800 0.012 0.000 2.046 105 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 105 Q C 1.196 177.029 176.000 -0.278 0.000 0.975 105 Q CA 1.084 56.787 55.803 -0.167 0.000 0.836 105 Q CB 0.003 28.584 28.738 -0.262 0.000 0.896 105 Q HN 0.428 nan 8.270 nan 0.000 0.428 106 Y N -0.085 120.223 120.300 0.013 0.000 2.485 106 Y HA 0.134 4.684 4.550 -0.000 0.000 0.260 106 Y C -0.153 175.758 175.900 0.017 0.000 1.173 106 Y CA -0.241 57.864 58.100 0.009 0.000 1.252 106 Y CB 0.748 39.210 38.460 0.004 0.000 1.123 106 Y HN -0.135 nan 8.280 nan 0.000 0.524 107 K N 0.535 121.011 120.400 0.125 0.000 3.257 107 K HA -0.206 4.114 4.320 -0.000 0.000 0.270 107 K C -0.763 175.893 176.600 0.092 0.000 0.984 107 K CA 0.644 56.983 56.287 0.086 0.000 0.739 107 K CB -2.285 30.246 32.500 0.052 0.000 1.351 107 K HN 0.479 nan 8.250 nan 0.000 0.463 108 I N 1.136 121.774 120.570 0.113 0.000 2.301 108 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 108 I C 1.624 177.779 176.117 0.062 0.000 1.046 108 I CA -0.034 61.314 61.300 0.080 0.000 1.282 108 I CB 1.076 39.135 38.000 0.098 0.000 1.409 108 I HN 0.281 nan 8.210 nan 0.000 0.484 109 T N 0.542 115.117 114.554 0.036 0.000 2.975 109 T HA 0.178 4.528 4.350 -0.000 0.000 0.261 109 T C 0.505 175.209 174.700 0.006 0.000 0.984 109 T CA -0.247 61.876 62.100 0.039 0.000 0.911 109 T CB 0.190 69.077 68.868 0.031 0.000 1.127 109 T HN 0.451 nan 8.240 nan 0.000 0.514 110 N N 0.425 119.105 118.700 -0.033 0.000 2.260 110 N HA 0.378 5.118 4.740 -0.000 0.000 0.293 110 N C 0.282 175.722 175.510 -0.117 0.000 1.058 110 N CA -0.504 52.495 53.050 -0.086 0.000 0.824 110 N CB 2.449 40.872 38.487 -0.107 0.000 1.551 110 N HN 0.099 nan 8.380 nan 0.000 0.475 111 I N 2.805 123.283 120.570 -0.154 0.000 2.454 111 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 111 I C 1.939 177.943 176.117 -0.188 0.000 1.156 111 I CA 1.225 62.408 61.300 -0.194 0.000 1.433 111 I CB 0.133 37.995 38.000 -0.231 0.000 1.082 111 I HN 0.704 nan 8.210 nan 0.000 0.432 112 A N -0.107 122.591 122.820 -0.204 0.000 2.076 112 A HA -0.283 4.036 4.320 -0.000 0.000 0.220 112 A C 2.107 179.638 177.584 -0.088 0.000 1.160 112 A CA 1.614 53.563 52.037 -0.147 0.000 0.653 112 A CB -0.560 18.348 19.000 -0.154 0.000 0.801 112 A HN 0.613 nan 8.150 nan 0.000 0.455 113 Q N -1.113 118.634 119.800 -0.089 0.000 2.291 113 Q HA -0.040 4.300 4.340 -0.000 0.000 0.205 113 Q C 1.131 177.095 176.000 -0.060 0.000 0.970 113 Q CA 0.707 56.475 55.803 -0.057 0.000 0.876 113 Q CB -0.205 28.509 28.738 -0.040 0.000 0.935 113 Q HN 0.553 nan 8.270 nan 0.000 0.455 114 L N 0.529 121.693 121.223 -0.098 0.000 2.622 114 L HA -0.094 4.246 4.340 -0.000 0.000 0.233 114 L C 1.617 178.464 176.870 -0.039 0.000 1.156 114 L CA 1.248 56.032 54.840 -0.092 0.000 0.866 114 L CB -0.165 41.780 42.059 -0.191 0.000 0.980 114 L HN 0.022 nan 8.230 nan 0.000 0.448 115 K N -0.570 119.813 120.400 -0.028 0.000 2.280 115 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 115 K C 0.537 177.135 176.600 -0.003 0.000 1.047 115 K CA 0.483 56.766 56.287 -0.006 0.000 0.942 115 K CB -0.098 32.402 32.500 0.000 0.000 0.739 115 K HN 0.199 nan 8.250 nan 0.000 0.457 116 D N 0.845 121.240 120.400 -0.009 0.000 2.325 116 D HA 0.040 4.680 4.640 -0.000 0.000 0.251 116 D C -1.988 174.307 176.300 -0.009 0.000 1.196 116 D CA -2.425 51.571 54.000 -0.007 0.000 0.866 116 D CB 1.479 42.275 40.800 -0.007 0.000 1.101 116 D HN -0.150 nan 8.370 nan 0.000 0.476 117 P HA -0.104 nan 4.420 nan 0.000 0.219 117 P C 1.039 178.329 177.300 -0.018 0.000 1.146 117 P CA 0.984 64.083 63.100 -0.002 0.000 0.808 117 P CB 0.388 32.090 31.700 0.003 0.000 0.779 118 K N -0.638 119.745 120.400 -0.028 0.000 2.057 118 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 118 K C 1.923 178.454 176.600 -0.116 0.000 1.049 118 K CA 1.162 57.417 56.287 -0.055 0.000 0.931 118 K CB -0.707 31.772 32.500 -0.035 0.000 0.714 118 K HN 0.021 nan 8.250 nan 0.000 0.440 119 I N 0.465 120.974 120.570 -0.102 0.000 2.202 119 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 119 I C 2.216 178.297 176.117 -0.060 0.000 1.091 119 I CA 1.349 62.564 61.300 -0.142 0.000 1.368 119 I CB -1.439 36.523 38.000 -0.063 0.000 1.058 119 I HN 0.095 nan 8.210 nan 0.000 0.410 120 A N 0.796 123.621 122.820 0.008 0.000 1.940 120 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 120 A C 2.422 180.055 177.584 0.082 0.000 1.176 120 A CA 1.886 53.978 52.037 0.091 0.000 0.631 120 A CB -0.642 18.390 19.000 0.053 0.000 0.814 120 A HN 0.405 nan 8.150 nan 0.000 0.446 121 K N -0.140 120.249 120.400 -0.019 0.000 2.209 121 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 121 K C 1.682 178.207 176.600 -0.124 0.000 1.048 121 K CA 1.034 57.295 56.287 -0.043 0.000 0.940 121 K CB -0.352 32.114 32.500 -0.057 0.000 0.729 121 K HN 0.525 nan 8.250 nan 0.000 0.451 122 L N -0.226 120.816 121.223 -0.302 0.000 2.129 122 L HA -0.172 4.167 4.340 -0.000 0.000 0.212 122 L C 1.343 177.867 176.870 -0.577 0.000 1.087 122 L CA 1.290 55.784 54.840 -0.576 0.000 0.757 122 L CB -0.287 41.149 42.059 -1.039 0.000 0.896 122 L HN 0.159 nan 8.230 nan 0.000 0.434 123 F N -1.723 118.210 119.950 -0.028 0.000 2.653 123 F HA 0.162 4.689 4.527 -0.000 0.000 0.304 123 F C 0.688 176.541 175.800 0.089 0.000 1.092 123 F CA -0.869 57.162 58.000 0.052 0.000 1.279 123 F CB 0.060 39.096 39.000 0.058 0.000 1.044 123 F HN -0.113 nan 8.300 nan 0.000 0.564 124 D N 0.938 121.432 120.400 0.157 0.000 2.343 124 D HA 0.051 4.691 4.640 -0.000 0.000 0.255 124 D C 1.200 177.560 176.300 0.100 0.000 1.187 124 D CA 0.367 54.442 54.000 0.124 0.000 0.875 124 D CB 1.219 42.060 40.800 0.069 0.000 1.136 124 D HN 0.212 nan 8.370 nan 0.000 0.469 125 T N 0.159 114.780 114.554 0.112 0.000 2.990 125 T HA -0.020 4.330 4.350 -0.000 0.000 0.250 125 T C 1.043 175.781 174.700 0.064 0.000 1.041 125 T CA -0.166 61.987 62.100 0.088 0.000 1.010 125 T CB -0.043 68.887 68.868 0.103 0.000 1.003 125 T HN 0.382 nan 8.240 nan 0.000 0.499 126 N N 1.035 119.772 118.700 0.063 0.000 2.187 126 N HA 0.263 5.003 4.740 -0.000 0.000 0.212 126 N C 1.452 176.985 175.510 0.039 0.000 1.152 126 N CA 0.375 53.454 53.050 0.048 0.000 0.872 126 N CB 0.027 38.542 38.487 0.048 0.000 1.025 126 N HN 0.548 nan 8.380 nan 0.000 0.514 127 G N 1.679 110.502 108.800 0.039 0.000 2.162 127 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 127 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 127 G C 0.271 175.189 174.900 0.029 0.000 0.976 127 G CA 0.556 45.673 45.100 0.030 0.000 0.655 127 G HN 0.632 nan 8.290 nan 0.000 0.533 128 D N -0.318 120.103 120.400 0.037 0.000 2.328 128 D HA 0.380 5.019 4.640 -0.000 0.000 0.226 128 D C 1.897 178.218 176.300 0.035 0.000 1.066 128 D CA 0.807 54.828 54.000 0.034 0.000 0.861 128 D CB -0.546 40.276 40.800 0.036 0.000 0.912 128 D HN 1.541 nan 8.370 nan 0.000 0.521 129 G N -0.056 108.765 108.800 0.036 0.000 2.267 129 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 129 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 129 G C 0.243 175.172 174.900 0.048 0.000 0.998 129 G CA 0.306 45.426 45.100 0.033 0.000 0.620 129 G HN 0.498 nan 8.290 nan 0.000 0.529 130 K N 1.061 121.500 120.400 0.065 0.000 2.143 130 K HA 0.692 5.012 4.320 -0.000 0.000 0.272 130 K C 0.627 177.306 176.600 0.132 0.000 1.001 130 K CA -0.039 56.301 56.287 0.087 0.000 0.915 130 K CB 1.568 34.118 32.500 0.083 0.000 1.047 130 K HN 0.530 nan 8.250 nan 0.000 0.458 131 A N 2.705 125.628 122.820 0.171 0.000 2.488 131 A HA 0.017 4.337 4.320 -0.000 0.000 0.249 131 A C -0.478 177.285 177.584 0.299 0.000 1.083 131 A CA 0.005 52.207 52.037 0.275 0.000 0.768 131 A CB 0.055 19.213 19.000 0.263 0.000 1.017 131 A HN 0.655 nan 8.150 nan 0.000 0.496 132 D N 2.539 123.133 120.400 0.324 0.000 2.443 132 D HA 0.278 4.918 4.640 -0.000 0.000 0.221 132 D C -0.745 175.693 176.300 0.230 0.000 1.097 132 D CA -0.060 54.084 54.000 0.241 0.000 0.865 132 D CB 1.296 42.211 40.800 0.192 0.000 1.034 132 D HN 0.404 nan 8.370 nan 0.000 0.511 133 L N 2.779 124.058 121.223 0.094 0.000 2.315 133 L HA 0.169 4.509 4.340 -0.000 0.000 0.283 133 L C 0.095 176.980 176.870 0.024 0.000 1.089 133 L CA -0.015 54.704 54.840 -0.201 0.000 0.833 133 L CB 0.862 42.685 42.059 -0.392 0.000 1.170 133 L HN 0.096 nan 8.230 nan 0.000 0.442 134 T N 5.455 120.055 114.554 0.077 0.000 2.750 134 T HA 0.496 4.846 4.350 -0.000 0.000 0.286 134 T C 0.513 175.407 174.700 0.322 0.000 0.911 134 T CA 0.320 62.532 62.100 0.185 0.000 1.130 134 T CB 0.142 69.102 68.868 0.153 0.000 0.873 134 T HN 0.884 nan 8.240 nan 0.000 0.536 135 G N 1.187 110.211 108.800 0.373 0.000 3.212 135 G HA2 0.505 4.464 3.960 -0.000 0.000 0.188 135 G HA3 0.505 4.464 3.960 -0.000 0.000 0.188 135 G C -0.573 174.578 174.900 0.419 0.000 1.254 135 G CA -0.528 44.843 45.100 0.451 0.000 0.957 135 G HN 0.724 nan 8.290 nan 0.000 0.596 136 c N 0.317 119.116 118.600 0.333 0.000 2.405 136 c HA 0.485 5.055 4.570 -0.000 0.000 0.365 136 c C 0.231 174.127 174.090 -0.324 0.000 1.233 136 c CA -1.018 55.326 56.329 0.026 0.000 2.230 136 c CB 0.413 42.968 42.510 0.074 0.000 2.443 136 c HN 0.613 nan 8.230 nan 0.000 0.556 137 N N 2.485 120.609 118.700 -0.960 0.000 2.441 137 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 137 N C -2.589 172.543 175.510 -0.630 0.000 1.242 137 N CA -1.018 51.440 53.050 -0.986 0.000 0.898 137 N CB -0.102 37.392 38.487 -1.654 0.000 1.100 137 N HN 0.411 nan 8.380 nan 0.000 0.443 138 P HA 0.038 nan 4.420 nan 0.000 0.262 138 P C 0.862 178.063 177.300 -0.165 0.000 1.182 138 P CA 0.868 63.835 63.100 -0.221 0.000 0.761 138 P CB 0.325 31.925 31.700 -0.167 0.000 0.795 139 G N 1.103 109.877 108.800 -0.043 0.000 2.234 139 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 139 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 139 G C -0.337 174.724 174.900 0.268 0.000 0.997 139 G CA -0.646 44.500 45.100 0.077 0.000 0.623 139 G HN 0.320 nan 8.290 nan 0.000 0.514 140 W N 1.376 122.666 121.300 -0.016 0.000 2.170 140 W HA 0.583 5.243 4.660 -0.000 0.000 0.336 140 W C 1.575 178.002 176.519 -0.154 0.000 1.283 140 W CA -0.125 57.199 57.345 -0.035 0.000 1.224 140 W CB 0.295 29.670 29.460 -0.142 0.000 1.132 140 W HN 0.272 nan 8.180 nan 0.000 0.571 141 G N 1.055 109.810 108.800 -0.074 0.000 2.450 141 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 141 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 141 G C 1.428 176.261 174.900 -0.112 0.000 1.130 141 G CA 1.506 46.517 45.100 -0.149 0.000 0.760 141 G HN 0.706 nan 8.290 nan 0.000 0.557 142 c N -0.245 118.246 118.600 -0.181 0.000 2.448 142 c HA 0.207 4.777 4.570 -0.000 0.000 0.280 142 c C 2.345 176.339 174.090 -0.160 0.000 1.398 142 c CA 0.668 56.834 56.329 -0.272 0.000 1.774 142 c CB -0.877 41.250 42.510 -0.639 0.000 1.888 142 c HN 0.603 nan 8.230 nan 0.000 0.519 143 E N 2.078 122.268 120.200 -0.017 0.000 2.049 143 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 143 E C 2.380 179.024 176.600 0.073 0.000 1.007 143 E CA 1.944 58.393 56.400 0.082 0.000 0.809 143 E CB -0.688 29.031 29.700 0.032 0.000 0.749 143 E HN 0.652 nan 8.360 nan 0.000 0.450 144 G N 0.271 109.084 108.800 0.021 0.000 2.408 144 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 144 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 144 G C 1.644 176.561 174.900 0.027 0.000 1.150 144 G CA 0.904 46.015 45.100 0.017 0.000 0.776 144 G HN 0.444 nan 8.290 nan 0.000 0.542 145 A N 0.708 123.538 122.820 0.017 0.000 1.898 145 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 145 A C 2.385 180.005 177.584 0.060 0.000 1.181 145 A CA 1.153 53.221 52.037 0.052 0.000 0.620 145 A CB -0.312 18.781 19.000 0.155 0.000 0.819 145 A HN 0.360 nan 8.150 nan 0.000 0.442 146 I N -0.105 120.471 120.570 0.009 0.000 2.252 146 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 146 I C 2.117 178.207 176.117 -0.046 0.000 1.102 146 I CA 1.051 62.330 61.300 -0.035 0.000 1.385 146 I CB -0.431 37.362 38.000 -0.344 0.000 1.064 146 I HN 0.281 nan 8.210 nan 0.000 0.414 147 N N 0.204 118.920 118.700 0.026 0.000 2.104 147 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 147 N C 1.852 177.372 175.510 0.016 0.000 1.024 147 N CA 1.510 54.599 53.050 0.066 0.000 0.853 147 N CB -0.605 37.948 38.487 0.110 0.000 1.008 147 N HN 0.429 nan 8.380 nan 0.000 0.424 148 H N 0.836 119.862 119.070 -0.074 0.000 2.353 148 H HA 0.042 4.598 4.556 -0.000 0.000 0.300 148 H C 1.875 177.067 175.328 -0.226 0.000 1.090 148 H CA 1.749 57.728 56.048 -0.115 0.000 1.327 148 H CB 0.092 29.793 29.762 -0.101 0.000 1.383 148 H HN 0.284 nan 8.280 nan 0.000 0.508 149 Q N -0.333 119.280 119.800 -0.312 0.000 2.123 149 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 149 Q C 2.487 178.102 176.000 -0.643 0.000 0.966 149 Q CA 1.160 56.550 55.803 -0.688 0.000 0.845 149 Q CB 0.131 28.627 28.738 -0.403 0.000 0.907 149 Q HN 0.472 nan 8.270 nan 0.000 0.439 150 L N 0.126 121.186 121.223 -0.271 0.000 2.083 150 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 150 L C 2.451 179.233 176.870 -0.146 0.000 1.083 150 L CA 1.023 55.777 54.840 -0.144 0.000 0.752 150 L CB -0.571 41.452 42.059 -0.060 0.000 0.899 150 L HN 0.226 nan 8.230 nan 0.000 0.433 151 A N -0.058 122.650 122.820 -0.186 0.000 1.897 151 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 151 A C 2.525 180.004 177.584 -0.175 0.000 1.181 151 A CA 1.469 53.419 52.037 -0.145 0.000 0.620 151 A CB -0.604 18.319 19.000 -0.129 0.000 0.821 151 A HN 0.372 nan 8.150 nan 0.000 0.443 152 A N -1.334 121.274 122.820 -0.354 0.000 1.930 152 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 152 A C 1.861 179.446 177.584 0.002 0.000 1.175 152 A CA 1.234 53.118 52.037 -0.256 0.000 0.627 152 A CB -0.742 17.956 19.000 -0.504 0.000 0.815 152 A HN 0.683 nan 8.150 nan 0.000 0.443 153 Y N -0.673 119.557 120.300 -0.117 0.000 2.471 153 Y HA 0.183 4.732 4.550 -0.000 0.000 0.286 153 Y C 0.116 175.994 175.900 -0.037 0.000 1.188 153 Y CA 0.037 58.063 58.100 -0.123 0.000 1.286 153 Y CB -0.092 38.222 38.460 -0.243 0.000 1.072 153 Y HN 0.408 nan 8.280 nan 0.000 0.517 154 E N 0.359 120.616 120.200 0.095 0.000 2.340 154 E HA -0.239 4.111 4.350 -0.000 0.000 0.240 154 E C 0.227 176.856 176.600 0.047 0.000 1.154 154 E CA 0.144 56.581 56.400 0.061 0.000 0.717 154 E CB -1.561 28.184 29.700 0.074 0.000 1.250 154 E HN 0.585 nan 8.360 nan 0.000 0.386 155 L N -0.474 120.772 121.223 0.037 0.000 2.693 155 L HA 0.044 4.384 4.340 -0.000 0.000 0.235 155 L C 2.419 179.308 176.870 0.033 0.000 1.127 155 L CA 0.873 55.734 54.840 0.035 0.000 0.914 155 L CB 0.104 42.187 42.059 0.040 0.000 1.193 155 L HN 0.294 nan 8.230 nan 0.000 0.502 156 T N -3.895 110.673 114.554 0.023 0.000 2.962 156 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 156 T C 1.544 176.265 174.700 0.034 0.000 1.088 156 T CA 0.911 63.028 62.100 0.029 0.000 1.127 156 T CB -0.217 68.662 68.868 0.018 0.000 0.883 156 T HN 0.187 nan 8.240 nan 0.000 0.493 157 N N 1.526 120.244 118.700 0.031 0.000 2.457 157 N HA 0.007 4.747 4.740 -0.000 0.000 0.180 157 N C 1.644 177.176 175.510 0.036 0.000 1.050 157 N CA 1.569 54.638 53.050 0.030 0.000 0.906 157 N CB 0.044 38.545 38.487 0.024 0.000 0.968 157 N HN 0.816 nan 8.380 nan 0.000 0.445 158 T N -3.726 110.853 114.554 0.043 0.000 3.043 158 T HA 0.336 4.686 4.350 -0.000 0.000 0.272 158 T C 0.192 174.939 174.700 0.079 0.000 0.990 158 T CA -0.245 61.885 62.100 0.050 0.000 0.897 158 T CB 0.341 69.230 68.868 0.035 0.000 1.111 158 T HN -0.252 nan 8.240 nan 0.000 0.529 159 V N 1.541 121.509 119.914 0.090 0.000 2.686 159 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 159 V C -0.676 175.490 176.094 0.120 0.000 1.065 159 V CA -0.678 61.704 62.300 0.137 0.000 0.894 159 V CB 2.049 33.966 31.823 0.156 0.000 1.004 159 V HN 0.287 nan 8.190 nan 0.000 0.424 160 T N 2.719 117.357 114.554 0.140 0.000 2.797 160 T HA 0.346 4.695 4.350 -0.000 0.000 0.279 160 T C -0.343 174.453 174.700 0.161 0.000 0.991 160 T CA -0.243 61.934 62.100 0.128 0.000 0.979 160 T CB 0.468 69.402 68.868 0.110 0.000 0.943 160 T HN 0.774 nan 8.240 nan 0.000 0.444 161 H N 4.486 123.574 119.070 0.031 0.000 3.067 161 H HA 0.167 4.723 4.556 -0.000 0.000 0.265 161 H C -0.161 175.176 175.328 0.015 0.000 1.234 161 H CA -0.896 55.161 56.048 0.015 0.000 1.452 161 H CB 0.083 29.849 29.762 0.006 0.000 1.527 161 H HN 0.329 nan 8.280 nan 0.000 0.486 162 N N 4.869 123.691 118.700 0.203 0.000 2.442 162 N HA 0.053 4.793 4.740 -0.000 0.000 0.265 162 N C -0.702 174.813 175.510 0.009 0.000 1.138 162 N CA 0.115 53.210 53.050 0.075 0.000 0.956 162 N CB 1.268 39.811 38.487 0.093 0.000 1.067 162 N HN 0.711 nan 8.380 nan 0.000 0.474 163 Q N 0.516 120.242 119.800 -0.122 0.000 2.377 163 Q HA 0.764 5.104 4.340 -0.000 0.000 0.271 163 Q C 0.286 176.216 176.000 -0.117 0.000 1.077 163 Q CA -1.042 54.652 55.803 -0.181 0.000 0.820 163 Q CB 2.466 31.001 28.738 -0.339 0.000 1.347 163 Q HN 0.697 nan 8.270 nan 0.000 0.444 164 G N 1.456 110.183 108.800 -0.122 0.000 2.570 164 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.072 164 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.072 164 G C -1.289 173.549 174.900 -0.105 0.000 1.030 164 G CA -0.448 44.595 45.100 -0.095 0.000 1.277 164 G HN 0.469 nan 8.290 nan 0.000 0.559 165 N N 0.338 119.020 118.700 -0.031 0.000 2.501 165 N HA 0.272 5.011 4.740 -0.000 0.000 0.245 165 N C 0.404 175.977 175.510 0.105 0.000 0.974 165 N CA -0.513 52.550 53.050 0.021 0.000 0.941 165 N CB 1.494 40.012 38.487 0.052 0.000 1.122 165 N HN 0.487 nan 8.380 nan 0.000 0.507 166 Y N 4.399 124.710 120.300 0.017 0.000 2.165 166 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 166 Y C 2.027 178.081 175.900 0.257 0.000 1.155 166 Y CA 2.366 60.555 58.100 0.148 0.000 1.164 166 Y CB 0.094 38.721 38.460 0.280 0.000 0.978 166 Y HN 0.664 nan 8.280 nan 0.000 0.513 167 A N 0.422 123.491 122.820 0.414 0.000 1.902 167 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 167 A C 2.377 180.119 177.584 0.263 0.000 1.181 167 A CA 1.892 54.199 52.037 0.450 0.000 0.623 167 A CB -1.462 17.903 19.000 0.609 0.000 0.818 167 A HN 0.616 nan 8.150 nan 0.000 0.443 168 A N -0.786 122.137 122.820 0.172 0.000 1.897 168 A HA -0.033 4.286 4.320 -0.000 0.000 0.215 168 A C 2.245 179.860 177.584 0.050 0.000 1.181 168 A CA 1.605 53.704 52.037 0.104 0.000 0.620 168 A CB -0.493 18.555 19.000 0.079 0.000 0.821 168 A HN 0.508 nan 8.150 nan 0.000 0.443 169 M N -1.318 118.287 119.600 0.009 0.000 2.159 169 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 169 M C 2.070 178.315 176.300 -0.091 0.000 1.063 169 M CA 1.196 56.477 55.300 -0.031 0.000 1.110 169 M CB -0.326 32.257 32.600 -0.029 0.000 1.374 169 M HN 0.299 nan 8.290 nan 0.000 0.411 170 M N -0.316 119.168 119.600 -0.193 0.000 2.319 170 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 170 M C 2.399 178.677 176.300 -0.036 0.000 1.068 170 M CA 1.248 56.392 55.300 -0.261 0.000 1.118 170 M CB -1.327 30.958 32.600 -0.526 0.000 1.395 170 M HN 0.284 nan 8.290 nan 0.000 0.435 171 A N 0.342 123.218 122.820 0.094 0.000 1.902 171 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 171 A C 1.849 179.465 177.584 0.053 0.000 1.181 171 A CA 1.929 54.033 52.037 0.111 0.000 0.623 171 A CB -0.677 18.383 19.000 0.100 0.000 0.818 171 A HN 0.360 nan 8.150 nan 0.000 0.443 172 D N -0.657 119.762 120.400 0.032 0.000 2.144 172 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 172 D C 1.989 178.309 176.300 0.034 0.000 0.984 172 D CA 1.751 55.770 54.000 0.032 0.000 0.834 172 D CB -0.571 40.246 40.800 0.029 0.000 0.955 172 D HN 0.395 nan 8.370 nan 0.000 0.465 173 T N 0.540 115.095 114.554 0.001 0.000 2.777 173 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 173 T C 2.173 176.889 174.700 0.026 0.000 1.040 173 T CA 0.511 62.611 62.100 -0.001 0.000 1.141 173 T CB -0.158 68.646 68.868 -0.108 0.000 0.868 173 T HN 0.137 nan 8.240 nan 0.000 0.444 174 I N 0.970 121.539 120.570 -0.003 0.000 2.252 174 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 174 I C 2.762 178.962 176.117 0.139 0.000 1.102 174 I CA 0.916 62.255 61.300 0.065 0.000 1.385 174 I CB -0.346 37.688 38.000 0.057 0.000 1.064 174 I HN 0.235 nan 8.210 nan 0.000 0.414 175 S N 0.850 116.604 115.700 0.090 0.000 2.359 175 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 175 S C 2.301 176.947 174.600 0.077 0.000 1.035 175 S CA 1.739 59.983 58.200 0.073 0.000 1.018 175 S CB -0.289 62.940 63.200 0.048 0.000 0.876 175 S HN 0.369 nan 8.310 nan 0.000 0.448 176 R N -1.106 119.448 120.500 0.090 0.000 2.096 176 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 176 R C 2.271 178.639 176.300 0.113 0.000 1.127 176 R CA 1.734 57.889 56.100 0.091 0.000 0.968 176 R CB -0.670 29.692 30.300 0.104 0.000 0.861 176 R HN 0.647 nan 8.270 nan 0.000 0.440 177 Y N 1.381 121.707 120.300 0.043 0.000 2.224 177 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 177 Y C 1.578 177.501 175.900 0.038 0.000 1.146 177 Y CA 1.769 59.900 58.100 0.051 0.000 1.182 177 Y CB 0.054 38.541 38.460 0.046 0.000 0.983 177 Y HN -0.028 nan 8.280 nan 0.000 0.524 178 K N 0.120 120.506 120.400 -0.023 0.000 2.288 178 K HA -0.128 4.191 4.320 -0.000 0.000 0.201 178 K C 1.583 178.115 176.600 -0.113 0.000 1.048 178 K CA 1.362 57.589 56.287 -0.101 0.000 0.956 178 K CB -0.076 32.441 32.500 0.029 0.000 0.746 178 K HN 0.468 nan 8.250 nan 0.000 0.461 179 E N -0.303 119.855 120.200 -0.070 0.000 2.511 179 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 179 E C 0.641 177.191 176.600 -0.083 0.000 1.066 179 E CA 0.279 56.646 56.400 -0.056 0.000 0.871 179 E CB 0.283 29.973 29.700 -0.018 0.000 0.863 179 E HN 0.463 nan 8.360 nan 0.000 0.520 180 G N 1.776 110.484 108.800 -0.153 0.000 2.136 180 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 180 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 180 G C -0.036 174.820 174.900 -0.072 0.000 0.989 180 G CA 0.133 45.141 45.100 -0.153 0.000 0.682 180 G HN 0.153 nan 8.290 nan 0.000 0.522 181 K N 0.472 120.854 120.400 -0.029 0.000 2.095 181 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 181 K C -2.522 174.133 176.600 0.092 0.000 0.977 181 K CA -2.104 54.196 56.287 0.022 0.000 0.900 181 K CB 1.347 33.867 32.500 0.034 0.000 1.060 181 K HN -0.002 nan 8.250 nan 0.000 0.449 182 P HA 0.045 nan 4.420 nan 0.000 0.275 182 P C -1.112 176.407 177.300 0.365 0.000 1.228 182 P CA -0.532 62.662 63.100 0.157 0.000 0.786 182 P CB 0.810 32.379 31.700 -0.219 0.000 0.927 183 V N -0.155 120.086 119.914 0.545 0.000 3.040 183 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 183 V C -1.432 175.010 176.094 0.581 0.000 1.115 183 V CA -0.887 61.736 62.300 0.539 0.000 0.998 183 V CB 2.359 34.430 31.823 0.414 0.000 1.042 183 V HN 0.367 nan 8.190 nan 0.000 0.433 184 F N 5.369 125.482 119.950 0.272 0.000 2.689 184 F HA 0.858 5.384 4.527 -0.000 0.000 0.332 184 F C -1.325 174.605 175.800 0.216 0.000 1.209 184 F CA -1.442 56.572 58.000 0.024 0.000 1.028 184 F CB 1.557 40.381 39.000 -0.294 0.000 1.291 184 F HN 0.889 nan 8.300 nan 0.000 0.500 185 Y N 4.448 124.717 120.300 -0.052 0.000 2.609 185 Y HA 0.604 5.154 4.550 -0.000 0.000 0.336 185 Y C -2.109 173.829 175.900 0.064 0.000 1.129 185 Y CA -1.959 56.113 58.100 -0.048 0.000 1.040 185 Y CB 0.982 39.451 38.460 0.015 0.000 1.310 185 Y HN 0.601 nan 8.280 nan 0.000 0.460 186 Y N 1.466 121.828 120.300 0.102 0.000 2.334 186 Y HA 0.710 5.260 4.550 -0.000 0.000 0.328 186 Y C -0.388 175.661 175.900 0.247 0.000 1.130 186 Y CA 0.103 58.219 58.100 0.027 0.000 1.163 186 Y CB 1.837 40.270 38.460 -0.046 0.000 1.207 186 Y HN 1.033 nan 8.280 nan 0.000 0.471 187 T N 4.933 119.123 114.554 -0.607 0.000 2.787 187 T HA 0.577 4.927 4.350 -0.000 0.000 0.297 187 T C -2.049 172.268 174.700 -0.638 0.000 1.221 187 T CA -0.491 61.309 62.100 -0.501 0.000 1.006 187 T CB 0.548 69.336 68.868 -0.133 0.000 1.328 187 T HN 0.799 nan 8.240 nan 0.000 0.509 188 W N 0.556 121.524 121.300 -0.554 0.000 3.029 188 W HA 0.749 5.409 4.660 -0.000 0.000 0.339 188 W C -0.834 175.627 176.519 -0.096 0.000 1.198 188 W CA -0.934 56.191 57.345 -0.368 0.000 1.148 188 W CB 0.438 29.608 29.460 -0.483 0.000 1.451 188 W HN 0.782 nan 8.180 nan 0.000 0.564 189 T N -0.042 114.592 114.554 0.133 0.000 2.885 189 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 189 T C -2.621 172.298 174.700 0.365 0.000 1.019 189 T CA -2.356 59.814 62.100 0.117 0.000 1.010 189 T CB 1.754 70.671 68.868 0.082 0.000 1.022 189 T HN 0.416 nan 8.240 nan 0.000 0.466 190 P HA 0.442 nan 4.420 nan 0.000 0.285 190 P C -1.591 175.814 177.300 0.175 0.000 1.259 190 P CA -0.235 62.959 63.100 0.156 0.000 0.794 190 P CB 0.450 32.220 31.700 0.117 0.000 0.940 191 Y N 2.251 122.407 120.300 -0.239 0.000 2.741 191 Y HA 0.196 4.746 4.550 -0.000 0.000 0.339 191 Y C 0.528 176.229 175.900 -0.331 0.000 1.226 191 Y CA -0.939 56.926 58.100 -0.391 0.000 1.072 191 Y CB 0.674 38.504 38.460 -1.050 0.000 1.331 191 Y HN 0.476 nan 8.280 nan 0.000 0.453 192 W N 1.226 122.030 121.300 -0.827 0.000 2.519 192 W HA 0.066 4.725 4.660 -0.000 0.000 0.266 192 W C 0.554 176.788 176.519 -0.474 0.000 1.253 192 W CA 1.176 58.152 57.345 -0.615 0.000 1.274 192 W CB -1.240 27.766 29.460 -0.757 0.000 1.114 192 W HN 0.291 nan 8.180 nan 0.000 0.596 193 V N 2.201 121.532 119.914 -0.972 0.000 2.332 193 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 193 V C 2.634 178.533 176.094 -0.325 0.000 1.055 193 V CA 2.661 64.520 62.300 -0.734 0.000 1.038 193 V CB -1.141 30.207 31.823 -0.791 0.000 0.651 193 V HN 0.177 nan 8.190 nan 0.000 0.450 194 S N -0.415 115.126 115.700 -0.265 0.000 2.447 194 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 194 S C 1.919 176.458 174.600 -0.102 0.000 1.006 194 S CA 1.035 59.135 58.200 -0.168 0.000 0.957 194 S CB -0.534 62.590 63.200 -0.126 0.000 0.773 194 S HN 0.686 nan 8.310 nan 0.000 0.507 195 N N 0.619 119.276 118.700 -0.072 0.000 2.331 195 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 195 N C 1.288 176.798 175.510 -0.000 0.000 1.019 195 N CA 0.858 53.897 53.050 -0.019 0.000 0.881 195 N CB 0.168 38.663 38.487 0.013 0.000 0.972 195 N HN 0.332 nan 8.380 nan 0.000 0.435 196 E N 0.176 120.377 120.200 0.002 0.000 2.127 196 E HA 0.131 4.481 4.350 -0.000 0.000 0.191 196 E C 0.244 176.806 176.600 -0.063 0.000 0.964 196 E CA 0.339 56.749 56.400 0.016 0.000 0.832 196 E CB 0.442 30.198 29.700 0.093 0.000 0.790 196 E HN 0.332 nan 8.360 nan 0.000 0.465 197 L N 2.021 123.161 121.223 -0.139 0.000 2.324 197 L HA 0.344 4.683 4.340 -0.000 0.000 0.274 197 L C -0.183 176.587 176.870 -0.168 0.000 1.012 197 L CA -0.348 54.366 54.840 -0.210 0.000 0.859 197 L CB 1.386 43.269 42.059 -0.295 0.000 1.224 197 L HN -0.330 nan 8.230 nan 0.000 0.429 198 K N 4.082 124.404 120.400 -0.128 0.000 2.211 198 K HA 0.421 4.741 4.320 -0.000 0.000 0.275 198 K C -2.469 174.060 176.600 -0.119 0.000 1.024 198 K CA -1.859 54.366 56.287 -0.102 0.000 0.887 198 K CB 1.531 34.003 32.500 -0.047 0.000 1.084 198 K HN 0.134 nan 8.250 nan 0.000 0.463 199 P HA -0.076 nan 4.420 nan 0.000 0.265 199 P C 0.675 177.951 177.300 -0.040 0.000 1.193 199 P CA 0.893 63.896 63.100 -0.162 0.000 0.765 199 P CB 0.632 32.220 31.700 -0.187 0.000 0.823 200 G N 2.267 111.059 108.800 -0.014 0.000 2.241 200 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 200 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 200 G C 0.981 175.898 174.900 0.027 0.000 0.998 200 G CA 0.652 45.766 45.100 0.025 0.000 0.621 200 G HN 0.594 nan 8.290 nan 0.000 0.519 201 K N -0.596 119.814 120.400 0.016 0.000 2.313 201 K HA 0.154 4.474 4.320 -0.000 0.000 0.215 201 K C 1.419 178.056 176.600 0.062 0.000 1.109 201 K CA 0.557 56.867 56.287 0.037 0.000 0.895 201 K CB 0.264 32.781 32.500 0.028 0.000 1.234 201 K HN 0.165 nan 8.250 nan 0.000 0.463 202 D N 0.591 121.004 120.400 0.022 0.000 2.338 202 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 202 D C 0.749 177.042 176.300 -0.012 0.000 0.967 202 D CA 0.759 54.772 54.000 0.022 0.000 0.896 202 D CB 0.881 41.564 40.800 -0.195 0.000 1.028 202 D HN 0.148 nan 8.370 nan 0.000 0.493 203 V N -1.115 118.755 119.914 -0.074 0.000 3.160 203 V HA 0.752 4.871 4.120 -0.000 0.000 0.310 203 V C -0.433 175.597 176.094 -0.107 0.000 1.181 203 V CA -1.092 61.155 62.300 -0.087 0.000 1.047 203 V CB 2.137 33.865 31.823 -0.159 0.000 1.068 203 V HN -0.073 nan 8.190 nan 0.000 0.441 204 V N -2.690 117.164 119.914 -0.101 0.000 2.876 204 V HA 0.725 4.844 4.120 -0.000 0.000 0.312 204 V C -1.008 175.042 176.094 -0.074 0.000 1.085 204 V CA -0.889 61.375 62.300 -0.059 0.000 0.945 204 V CB 1.585 33.448 31.823 0.068 0.000 1.017 204 V HN 1.022 nan 8.190 nan 0.000 0.428 205 W N 2.429 123.764 121.300 0.057 0.000 2.202 205 W HA 0.668 5.327 4.660 -0.000 0.000 0.332 205 W C 0.015 176.656 176.519 0.205 0.000 1.263 205 W CA -0.413 56.997 57.345 0.109 0.000 1.223 205 W CB 0.707 30.224 29.460 0.095 0.000 1.128 205 W HN 0.501 nan 8.180 nan 0.000 0.573 206 L N 2.658 124.172 121.223 0.484 0.000 2.325 206 L HA 0.305 4.645 4.340 -0.000 0.000 0.279 206 L C 0.528 177.572 176.870 0.289 0.000 1.054 206 L CA -1.010 54.015 54.840 0.308 0.000 0.804 206 L CB 0.932 43.118 42.059 0.211 0.000 1.200 206 L HN 0.412 nan 8.230 nan 0.000 0.436 207 Q N 1.192 121.010 119.800 0.030 0.000 2.318 207 Q HA 0.459 4.799 4.340 -0.000 0.000 0.222 207 Q C -0.543 175.361 176.000 -0.159 0.000 1.003 207 Q CA -0.548 55.131 55.803 -0.207 0.000 0.936 207 Q CB 2.161 30.698 28.738 -0.334 0.000 1.204 207 Q HN 0.524 nan 8.270 nan 0.000 0.524 208 V N -2.080 117.685 119.914 -0.248 0.000 2.919 208 V HA 0.423 4.543 4.120 -0.000 0.000 0.316 208 V C -2.267 173.540 176.094 -0.478 0.000 1.077 208 V CA -1.801 60.226 62.300 -0.454 0.000 0.977 208 V CB 1.510 33.062 31.823 -0.452 0.000 1.039 208 V HN 0.697 nan 8.190 nan 0.000 0.441 209 P HA 0.193 nan 4.420 nan 0.000 0.230 209 P C -0.154 177.099 177.300 -0.077 0.000 1.168 209 P CA 0.885 63.788 63.100 -0.328 0.000 0.793 209 P CB -0.037 31.493 31.700 -0.283 0.000 0.851 210 F N -3.955 115.897 119.950 -0.164 0.000 2.817 210 F HA 0.580 5.107 4.527 -0.000 0.000 0.317 210 F C -0.859 174.997 175.800 0.093 0.000 1.168 210 F CA -1.507 56.485 58.000 -0.013 0.000 0.911 210 F CB 0.086 39.103 39.000 0.029 0.000 1.337 210 F HN -0.506 nan 8.300 nan 0.000 0.464 211 S N 0.834 116.721 115.700 0.311 0.000 2.528 211 S HA 0.723 5.193 4.470 -0.000 0.000 0.277 211 S C -0.387 174.374 174.600 0.268 0.000 1.297 211 S CA 0.171 58.488 58.200 0.196 0.000 1.052 211 S CB 0.746 64.027 63.200 0.135 0.000 0.917 211 S HN 1.118 nan 8.310 nan 0.000 0.492 212 A N 3.940 126.838 122.820 0.130 0.000 2.509 212 A HA 0.639 4.959 4.320 -0.000 0.000 0.282 212 A C -1.175 176.472 177.584 0.105 0.000 1.054 212 A CA -0.574 51.541 52.037 0.131 0.000 0.820 212 A CB 0.607 19.563 19.000 -0.072 0.000 1.333 212 A HN 0.715 nan 8.150 nan 0.000 0.409 213 L N 3.547 124.836 121.223 0.110 0.000 2.401 213 L HA 0.620 4.960 4.340 -0.000 0.000 0.266 213 L C -2.350 174.308 176.870 -0.353 0.000 0.991 213 L CA -2.319 52.496 54.840 -0.043 0.000 0.818 213 L CB 3.213 45.233 42.059 -0.064 0.000 1.321 213 L HN 0.484 nan 8.230 nan 0.000 0.413 214 P HA 0.114 nan 4.420 nan 0.000 0.271 214 P C 0.649 177.759 177.300 -0.318 0.000 1.216 214 P CA 0.498 63.159 63.100 -0.731 0.000 0.771 214 P CB 1.196 32.623 31.700 -0.455 0.000 0.864 215 G N 1.782 110.435 108.800 -0.246 0.000 2.179 215 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.260 215 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.260 215 G C -0.131 174.721 174.900 -0.080 0.000 0.977 215 G CA 0.369 45.396 45.100 -0.122 0.000 0.641 215 G HN 0.725 nan 8.290 nan 0.000 0.533 216 D N -0.351 120.000 120.400 -0.081 0.000 2.358 216 D HA 0.410 5.050 4.640 -0.000 0.000 0.253 216 D C 1.292 177.585 176.300 -0.012 0.000 1.288 216 D CA -0.642 53.336 54.000 -0.037 0.000 0.950 216 D CB 0.377 41.159 40.800 -0.030 0.000 1.197 216 D HN 0.141 nan 8.370 nan 0.000 0.550 217 K N 1.312 121.713 120.400 0.002 0.000 2.211 217 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 217 K C 0.512 177.131 176.600 0.032 0.000 1.047 217 K CA 0.734 57.037 56.287 0.026 0.000 0.935 217 K CB 0.175 32.687 32.500 0.019 0.000 0.728 217 K HN 0.256 nan 8.250 nan 0.000 0.452 218 N N 0.438 119.150 118.700 0.020 0.000 2.321 218 N HA 0.116 4.856 4.740 -0.000 0.000 0.242 218 N C -0.720 174.805 175.510 0.025 0.000 1.141 218 N CA -0.036 53.027 53.050 0.021 0.000 0.864 218 N CB 0.705 39.199 38.487 0.012 0.000 1.100 218 N HN 0.099 nan 8.380 nan 0.000 0.510 219 A N 0.567 123.405 122.820 0.030 0.000 2.498 219 A HA 0.199 4.519 4.320 -0.000 0.000 0.239 219 A C -0.021 177.588 177.584 0.041 0.000 1.068 219 A CA 0.244 52.298 52.037 0.028 0.000 0.766 219 A CB 0.261 19.274 19.000 0.021 0.000 1.003 219 A HN 0.129 nan 8.150 nan 0.000 0.497 220 D N 1.205 121.625 120.400 0.033 0.000 2.402 220 D HA 0.306 4.946 4.640 -0.000 0.000 0.252 220 D C 0.672 176.992 176.300 0.034 0.000 1.294 220 D CA 0.238 54.261 54.000 0.038 0.000 0.948 220 D CB 0.823 41.642 40.800 0.031 0.000 1.202 220 D HN 0.450 nan 8.370 nan 0.000 0.561 221 T N -0.125 114.451 114.554 0.035 0.000 3.163 221 T HA 0.245 4.595 4.350 -0.000 0.000 0.252 221 T C 0.816 175.541 174.700 0.043 0.000 1.056 221 T CA -0.311 61.811 62.100 0.037 0.000 0.947 221 T CB 0.010 68.890 68.868 0.020 0.000 1.016 221 T HN 0.086 nan 8.240 nan 0.000 0.554 222 K N 1.347 121.768 120.400 0.035 0.000 2.355 222 K HA 0.372 4.692 4.320 -0.000 0.000 0.270 222 K C 0.014 176.637 176.600 0.037 0.000 1.003 222 K CA -0.231 56.073 56.287 0.027 0.000 0.957 222 K CB 0.662 33.174 32.500 0.021 0.000 0.939 222 K HN 0.295 nan 8.250 nan 0.000 0.482 223 L N 3.328 124.577 121.223 0.044 0.000 2.416 223 L HA 0.186 4.526 4.340 -0.000 0.000 0.262 223 L C -1.432 175.458 176.870 0.032 0.000 1.093 223 L CA -2.051 52.818 54.840 0.048 0.000 0.801 223 L CB 0.574 42.679 42.059 0.078 0.000 1.191 223 L HN 0.432 nan 8.230 nan 0.000 0.459 224 P HA -0.155 nan 4.420 nan 0.000 0.216 224 P C 0.647 177.959 177.300 0.020 0.000 1.150 224 P CA 1.191 64.303 63.100 0.021 0.000 0.843 224 P CB -0.071 31.640 31.700 0.020 0.000 0.787 225 N N -1.207 117.507 118.700 0.024 0.000 2.521 225 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 225 N C 1.186 176.703 175.510 0.011 0.000 1.146 225 N CA 0.909 53.971 53.050 0.020 0.000 0.893 225 N CB -1.102 37.401 38.487 0.027 0.000 0.975 225 N HN 0.204 nan 8.380 nan 0.000 0.451 226 G N -1.894 106.911 108.800 0.008 0.000 2.157 226 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 226 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 226 G C 0.140 175.022 174.900 -0.029 0.000 0.979 226 G CA 0.095 45.192 45.100 -0.004 0.000 0.650 226 G HN 0.823 nan 8.290 nan 0.000 0.529 227 A N -0.235 122.567 122.820 -0.030 0.000 2.327 227 A HA 0.713 5.033 4.320 -0.000 0.000 0.283 227 A C 0.122 177.618 177.584 -0.146 0.000 1.127 227 A CA -0.033 51.938 52.037 -0.109 0.000 0.810 227 A CB 0.774 19.740 19.000 -0.057 0.000 1.066 227 A HN 0.570 nan 8.150 nan 0.000 0.492 228 N N 0.852 119.361 118.700 -0.319 0.000 2.430 228 N HA 0.381 5.121 4.740 -0.000 0.000 0.290 228 N C -1.237 174.028 175.510 -0.409 0.000 1.063 228 N CA -0.337 52.578 53.050 -0.226 0.000 0.883 228 N CB 1.083 39.493 38.487 -0.129 0.000 1.465 228 N HN 0.492 nan 8.380 nan 0.000 0.493 229 Y N 1.077 121.383 120.300 0.009 0.000 2.467 229 Y HA 0.312 4.862 4.550 -0.000 0.000 0.250 229 Y C 1.769 177.765 175.900 0.159 0.000 1.155 229 Y CA 0.327 58.465 58.100 0.064 0.000 1.249 229 Y CB 0.662 39.097 38.460 -0.042 0.000 1.146 229 Y HN 0.786 nan 8.280 nan 0.000 0.524 230 G N -0.321 108.555 108.800 0.128 0.000 2.213 230 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.236 230 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.236 230 G C -0.207 174.401 174.900 -0.487 0.000 0.991 230 G CA -0.187 44.855 45.100 -0.096 0.000 0.629 230 G HN 0.185 nan 8.290 nan 0.000 0.517 231 F N 1.779 121.782 119.950 0.088 0.000 2.591 231 F HA 0.636 5.162 4.527 -0.000 0.000 0.309 231 F C -1.922 173.894 175.800 0.026 0.000 1.098 231 F CA -1.973 56.055 58.000 0.046 0.000 0.937 231 F CB 2.118 41.129 39.000 0.019 0.000 1.250 231 F HN -0.080 nan 8.300 nan 0.000 0.447 232 P HA 0.190 nan 4.420 nan 0.000 0.277 232 P C -0.534 176.818 177.300 0.087 0.000 1.271 232 P CA -0.313 62.852 63.100 0.108 0.000 0.795 232 P CB 1.091 32.840 31.700 0.081 0.000 1.101 233 V N 1.091 121.025 119.914 0.034 0.000 2.540 233 V HA 0.009 4.129 4.120 -0.000 0.000 0.297 233 V C 0.848 176.958 176.094 0.027 0.000 1.024 233 V CA 0.993 63.295 62.300 0.004 0.000 1.105 233 V CB -0.211 31.599 31.823 -0.021 0.000 0.938 233 V HN 0.553 nan 8.190 nan 0.000 0.482 234 S N 3.254 118.978 115.700 0.039 0.000 2.638 234 S HA 0.809 5.279 4.470 -0.000 0.000 0.298 234 S C 0.079 174.625 174.600 -0.090 0.000 1.111 234 S CA -0.631 57.606 58.200 0.062 0.000 1.027 234 S CB 2.031 65.384 63.200 0.255 0.000 1.064 234 S HN 0.972 nan 8.310 nan 0.000 0.525 235 T N -0.719 113.731 114.554 -0.173 0.000 2.906 235 T HA 0.744 5.094 4.350 -0.000 0.000 0.295 235 T C -0.680 173.645 174.700 -0.624 0.000 1.075 235 T CA -0.861 61.001 62.100 -0.397 0.000 1.005 235 T CB 0.977 69.633 68.868 -0.354 0.000 1.136 235 T HN 0.452 nan 8.240 nan 0.000 0.498 236 M N 1.957 121.085 119.600 -0.787 0.000 2.578 236 M HA 0.507 4.987 4.480 -0.000 0.000 0.321 236 M C -0.544 175.369 176.300 -0.645 0.000 1.182 236 M CA -0.823 54.032 55.300 -0.741 0.000 0.965 236 M CB 1.924 34.048 32.600 -0.794 0.000 1.694 236 M HN 0.688 nan 8.290 nan 0.000 0.461 237 H N 1.343 120.297 119.070 -0.194 0.000 2.865 237 H HA 0.532 5.087 4.556 -0.000 0.000 0.372 237 H C -1.212 174.034 175.328 -0.137 0.000 1.173 237 H CA -0.736 55.241 56.048 -0.117 0.000 1.147 237 H CB 2.073 31.738 29.762 -0.162 0.000 1.805 237 H HN 0.556 nan 8.280 nan 0.000 0.553 238 I N 2.071 122.588 120.570 -0.088 0.000 2.395 238 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 238 I C -0.117 175.926 176.117 -0.123 0.000 1.023 238 I CA -0.470 60.674 61.300 -0.259 0.000 1.350 238 I CB 1.083 38.745 38.000 -0.564 0.000 1.409 238 I HN 0.033 nan 8.210 nan 0.000 0.507 239 V N 5.905 125.762 119.914 -0.095 0.000 2.540 239 V HA 0.768 4.887 4.120 -0.000 0.000 0.302 239 V C -0.006 176.101 176.094 0.023 0.000 1.035 239 V CA -0.436 61.871 62.300 0.012 0.000 0.873 239 V CB 1.690 33.516 31.823 0.006 0.000 0.992 239 V HN 0.861 nan 8.190 nan 0.000 0.428 240 A N 3.519 126.469 122.820 0.217 0.000 2.423 240 A HA 0.613 4.932 4.320 -0.000 0.000 0.304 240 A C -0.139 177.684 177.584 0.398 0.000 1.104 240 A CA -0.818 51.376 52.037 0.262 0.000 0.757 240 A CB 1.167 20.404 19.000 0.394 0.000 1.313 240 A HN 0.775 nan 8.150 nan 0.000 0.423 241 N N 0.859 119.755 118.700 0.326 0.000 2.411 241 N HA -0.068 4.672 4.740 -0.000 0.000 0.261 241 N C 0.848 176.574 175.510 0.361 0.000 1.248 241 N CA 0.409 53.661 53.050 0.338 0.000 0.885 241 N CB 0.803 39.431 38.487 0.234 0.000 1.062 241 N HN 0.763 nan 8.380 nan 0.000 0.471 242 K N 3.803 124.381 120.400 0.297 0.000 2.032 242 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 242 K C 1.717 178.434 176.600 0.196 0.000 1.048 242 K CA 1.579 58.026 56.287 0.266 0.000 0.927 242 K CB -0.144 32.462 32.500 0.178 0.000 0.712 242 K HN 0.667 nan 8.250 nan 0.000 0.441 243 A N 0.319 123.237 122.820 0.164 0.000 1.902 243 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 243 A C 1.933 179.605 177.584 0.147 0.000 1.181 243 A CA 1.430 53.540 52.037 0.122 0.000 0.623 243 A CB -1.103 17.958 19.000 0.101 0.000 0.818 243 A HN 0.714 nan 8.150 nan 0.000 0.443 244 W N 0.639 121.965 121.300 0.043 0.000 2.338 244 W HA -0.158 4.502 4.660 0.000 0.000 0.304 244 W C 2.433 178.947 176.519 -0.007 0.000 1.212 244 W CA 2.321 59.688 57.345 0.036 0.000 1.264 244 W CB -0.071 29.428 29.460 0.066 0.000 1.142 244 W HN 0.359 nan 8.180 nan 0.000 0.512 245 A N 0.013 122.963 122.820 0.218 0.000 1.930 245 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 245 A C 1.785 179.227 177.584 -0.237 0.000 1.175 245 A CA 1.803 53.789 52.037 -0.084 0.000 0.627 245 A CB -0.787 18.082 19.000 -0.219 0.000 0.815 245 A HN 0.472 nan 8.150 nan 0.000 0.443 246 E N -0.241 119.893 120.200 -0.109 0.000 2.150 246 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 246 E C 1.583 178.091 176.600 -0.153 0.000 0.985 246 E CA 1.129 57.473 56.400 -0.094 0.000 0.814 246 E CB -0.089 29.599 29.700 -0.020 0.000 0.752 246 E HN 0.579 nan 8.360 nan 0.000 0.466 247 K N 0.178 120.445 120.400 -0.221 0.000 2.426 247 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 247 K C 0.339 176.720 176.600 -0.365 0.000 1.028 247 K CA 0.174 56.307 56.287 -0.256 0.000 1.047 247 K CB 0.420 32.771 32.500 -0.248 0.000 0.821 247 K HN -0.020 nan 8.250 nan 0.000 0.513 248 N N 1.277 119.682 118.700 -0.492 0.000 2.765 248 N HA 0.103 4.843 4.740 -0.000 0.000 0.277 248 N C -2.408 172.866 175.510 -0.394 0.000 1.750 248 N CA -0.941 51.789 53.050 -0.534 0.000 0.827 248 N CB 1.457 39.281 38.487 -1.106 0.000 1.200 248 N HN -0.055 nan 8.380 nan 0.000 0.494 249 P HA -0.123 nan 4.420 nan 0.000 0.219 249 P C 1.299 178.480 177.300 -0.198 0.000 1.146 249 P CA 0.896 63.870 63.100 -0.210 0.000 0.808 249 P CB 0.476 32.094 31.700 -0.136 0.000 0.779 250 A N 0.665 123.385 122.820 -0.167 0.000 1.877 250 A HA -0.059 4.260 4.320 -0.000 0.000 0.216 250 A C 2.488 179.935 177.584 -0.228 0.000 1.186 250 A CA 2.201 54.157 52.037 -0.135 0.000 0.620 250 A CB -1.526 17.435 19.000 -0.064 0.000 0.822 250 A HN 0.225 nan 8.150 nan 0.000 0.443 251 A N -0.118 122.514 122.820 -0.313 0.000 1.902 251 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 251 A C 2.520 179.522 177.584 -0.971 0.000 1.181 251 A CA 2.140 53.766 52.037 -0.685 0.000 0.623 251 A CB -1.078 17.548 19.000 -0.623 0.000 0.818 251 A HN 1.084 nan 8.150 nan 0.000 0.443 252 A N 0.023 122.469 122.820 -0.622 0.000 1.883 252 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 252 A C 2.088 179.551 177.584 -0.201 0.000 1.186 252 A CA 2.543 54.260 52.037 -0.533 0.000 0.624 252 A CB -0.450 18.228 19.000 -0.537 0.000 0.822 252 A HN 0.480 nan 8.150 nan 0.000 0.444 253 K N -0.298 119.995 120.400 -0.178 0.000 2.026 253 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 253 K C 1.762 178.304 176.600 -0.097 0.000 1.048 253 K CA 1.579 57.824 56.287 -0.070 0.000 0.929 253 K CB -0.685 31.774 32.500 -0.068 0.000 0.713 253 K HN 0.311 nan 8.250 nan 0.000 0.439 254 L N 0.091 121.183 121.223 -0.218 0.000 2.042 254 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 254 L C 1.882 178.665 176.870 -0.145 0.000 1.076 254 L CA 1.740 56.446 54.840 -0.223 0.000 0.749 254 L CB -0.599 41.274 42.059 -0.310 0.000 0.893 254 L HN 0.148 nan 8.230 nan 0.000 0.432 255 F N -0.019 119.834 119.950 -0.162 0.000 2.216 255 F HA -0.065 4.462 4.527 0.000 0.000 0.300 255 F C 2.551 178.289 175.800 -0.103 0.000 1.085 255 F CA 0.663 58.562 58.000 -0.169 0.000 1.326 255 F CB -1.697 37.294 39.000 -0.014 0.000 1.027 255 F HN 0.226 nan 8.300 nan 0.000 0.497 256 A N 0.204 123.122 122.820 0.162 0.000 2.067 256 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 256 A C 2.052 179.627 177.584 -0.015 0.000 1.156 256 A CA 1.415 53.503 52.037 0.086 0.000 0.683 256 A CB -0.904 18.165 19.000 0.115 0.000 0.808 256 A HN 0.488 nan 8.150 nan 0.000 0.455 257 I N -5.187 115.323 120.570 -0.100 0.000 4.035 257 I HA 0.322 4.492 4.170 -0.000 0.000 0.321 257 I C 0.571 176.417 176.117 -0.453 0.000 1.289 257 I CA -0.240 60.961 61.300 -0.165 0.000 1.236 257 I CB -0.055 37.898 38.000 -0.078 0.000 1.076 257 I HN -0.002 nan 8.210 nan 0.000 0.418 258 M N 2.368 121.575 119.600 -0.656 0.000 2.245 258 M HA 0.223 4.702 4.480 -0.000 0.000 0.344 258 M C -0.464 175.621 176.300 -0.359 0.000 1.170 258 M CA 1.200 55.851 55.300 -1.082 0.000 1.135 258 M CB 0.717 32.826 32.600 -0.818 0.000 1.574 258 M HN 0.286 nan 8.290 nan 0.000 0.452 259 Q N 2.585 122.203 119.800 -0.305 0.000 2.268 259 Q HA 0.526 4.866 4.340 -0.000 0.000 0.266 259 Q C -1.903 174.125 176.000 0.046 0.000 1.006 259 Q CA -0.769 55.035 55.803 0.001 0.000 0.824 259 Q CB 2.923 31.742 28.738 0.136 0.000 1.306 259 Q HN 0.504 nan 8.270 nan 0.000 0.424 260 L N 4.080 125.129 121.223 -0.290 0.000 2.376 260 L HA 0.597 4.936 4.340 -0.000 0.000 0.275 260 L C -2.684 174.061 176.870 -0.208 0.000 0.987 260 L CA -1.797 52.866 54.840 -0.295 0.000 0.828 260 L CB 1.655 43.281 42.059 -0.722 0.000 1.249 260 L HN 0.355 nan 8.230 nan 0.000 0.409 261 P HA 0.035 nan 4.420 nan 0.000 0.267 261 P C 0.899 178.172 177.300 -0.044 0.000 1.205 261 P CA -0.011 63.087 63.100 -0.003 0.000 0.765 261 P CB 1.009 32.769 31.700 0.101 0.000 0.828 262 V N 3.850 123.721 119.914 -0.071 0.000 2.469 262 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 262 V C 1.982 178.070 176.094 -0.011 0.000 1.064 262 V CA 2.738 64.999 62.300 -0.064 0.000 1.066 262 V CB -1.151 30.631 31.823 -0.068 0.000 0.667 262 V HN 0.669 nan 8.190 nan 0.000 0.461 263 A N -0.532 122.297 122.820 0.014 0.000 1.933 263 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 263 A C 1.890 179.500 177.584 0.044 0.000 1.175 263 A CA 1.945 54.001 52.037 0.031 0.000 0.628 263 A CB -0.656 18.372 19.000 0.046 0.000 0.814 263 A HN 0.627 nan 8.150 nan 0.000 0.444 264 D N 0.046 120.498 120.400 0.087 0.000 2.144 264 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 264 D C 1.793 178.082 176.300 -0.018 0.000 0.978 264 D CA 1.057 55.133 54.000 0.127 0.000 0.833 264 D CB -0.298 40.696 40.800 0.324 0.000 0.961 264 D HN 0.553 nan 8.370 nan 0.000 0.470 265 I N 0.637 121.208 120.570 0.001 0.000 2.286 265 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 265 I C 2.085 178.157 176.117 -0.074 0.000 1.104 265 I CA 0.571 61.852 61.300 -0.032 0.000 1.397 265 I CB -0.239 37.796 38.000 0.058 0.000 1.072 265 I HN -0.088 nan 8.210 nan 0.000 0.417 266 N N 1.365 120.046 118.700 -0.031 0.000 2.061 266 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 266 N C 1.881 177.349 175.510 -0.069 0.000 1.030 266 N CA 1.954 54.983 53.050 -0.034 0.000 0.856 266 N CB -0.313 38.166 38.487 -0.014 0.000 1.023 266 N HN 0.388 nan 8.380 nan 0.000 0.424 267 A N 0.614 123.387 122.820 -0.078 0.000 1.902 267 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 267 A C 2.140 179.609 177.584 -0.191 0.000 1.181 267 A CA 1.364 53.345 52.037 -0.093 0.000 0.623 267 A CB -0.634 18.338 19.000 -0.047 0.000 0.818 267 A HN 0.320 nan 8.150 nan 0.000 0.443 268 Q N 0.362 119.959 119.800 -0.337 0.000 2.084 268 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 268 Q C 1.754 177.533 176.000 -0.370 0.000 0.978 268 Q CA 2.015 57.488 55.803 -0.550 0.000 0.844 268 Q CB -0.427 27.679 28.738 -1.053 0.000 0.898 268 Q HN 0.844 nan 8.270 nan 0.000 0.426 269 N N -0.327 118.247 118.700 -0.210 0.000 2.188 269 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 269 N C 1.794 177.273 175.510 -0.051 0.000 1.018 269 N CA 0.760 53.759 53.050 -0.085 0.000 0.858 269 N CB -0.037 38.440 38.487 -0.017 0.000 0.989 269 N HN 0.243 nan 8.380 nan 0.000 0.426 270 A N 1.424 124.210 122.820 -0.057 0.000 1.898 270 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 270 A C 2.113 179.672 177.584 -0.041 0.000 1.181 270 A CA 0.944 52.974 52.037 -0.011 0.000 0.620 270 A CB -0.548 18.442 19.000 -0.017 0.000 0.819 270 A HN 0.165 nan 8.150 nan 0.000 0.442 271 I N -0.963 119.541 120.570 -0.110 0.000 2.226 271 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 271 I C 2.755 178.816 176.117 -0.093 0.000 1.100 271 I CA 1.557 62.790 61.300 -0.111 0.000 1.374 271 I CB -0.290 37.602 38.000 -0.180 0.000 1.057 271 I HN 0.350 nan 8.210 nan 0.000 0.413 272 M N -0.461 119.065 119.600 -0.125 0.000 2.106 272 M HA -0.301 4.179 4.480 -0.000 0.000 0.259 272 M C 2.429 178.678 176.300 -0.086 0.000 1.068 272 M CA 1.927 57.192 55.300 -0.058 0.000 1.100 272 M CB -0.566 32.011 32.600 -0.038 0.000 1.351 272 M HN 0.280 nan 8.290 nan 0.000 0.404 273 H N 0.115 119.040 119.070 -0.241 0.000 2.428 273 H HA -0.077 4.479 4.556 -0.000 0.000 0.296 273 H C 0.623 175.773 175.328 -0.297 0.000 1.062 273 H CA 1.276 57.079 56.048 -0.408 0.000 1.350 273 H CB -0.034 29.366 29.762 -0.603 0.000 1.403 273 H HN 0.232 nan 8.280 nan 0.000 0.533 274 D N -0.609 119.655 120.400 -0.226 0.000 2.395 274 D HA 0.145 4.784 4.640 -0.000 0.000 0.250 274 D C 1.370 177.571 176.300 -0.166 0.000 1.203 274 D CA 0.897 54.773 54.000 -0.207 0.000 0.872 274 D CB -0.193 40.544 40.800 -0.105 0.000 0.941 274 D HN 0.674 nan 8.370 nan 0.000 0.504 275 G N 0.419 109.109 108.800 -0.183 0.000 2.259 275 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 275 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 275 G C 0.525 175.391 174.900 -0.057 0.000 1.001 275 G CA -0.514 44.511 45.100 -0.126 0.000 0.627 275 G HN 0.195 nan 8.290 nan 0.000 0.501 276 K N 1.394 121.785 120.400 -0.015 0.000 2.222 276 K HA 0.681 5.001 4.320 -0.000 0.000 0.243 276 K C 0.698 177.362 176.600 0.105 0.000 1.160 276 K CA 0.478 56.797 56.287 0.053 0.000 1.090 276 K CB 0.799 33.367 32.500 0.113 0.000 1.694 276 K HN 0.670 nan 8.250 nan 0.000 0.361 277 A N 0.837 123.691 122.820 0.057 0.000 2.609 277 A HA 0.067 4.387 4.320 -0.000 0.000 0.286 277 A C 0.643 178.268 177.584 0.068 0.000 1.138 277 A CA -0.322 51.757 52.037 0.071 0.000 0.960 277 A CB 0.232 19.247 19.000 0.025 0.000 1.208 277 A HN 0.428 nan 8.150 nan 0.000 0.541 278 S N -0.658 115.074 115.700 0.053 0.000 2.614 278 S HA 0.207 4.677 4.470 -0.000 0.000 0.265 278 S C 0.977 175.611 174.600 0.056 0.000 1.303 278 S CA 0.380 58.605 58.200 0.043 0.000 1.000 278 S CB 1.108 64.321 63.200 0.022 0.000 0.935 278 S HN 0.442 nan 8.310 nan 0.000 0.551 279 E N 1.811 122.042 120.200 0.051 0.000 2.114 279 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 279 E C 1.896 178.523 176.600 0.045 0.000 1.008 279 E CA 1.633 58.067 56.400 0.057 0.000 0.810 279 E CB -1.074 28.654 29.700 0.046 0.000 0.739 279 E HN 0.911 nan 8.360 nan 0.000 0.456 280 G N 0.762 109.576 108.800 0.023 0.000 2.408 280 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 280 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 280 G C 1.250 176.128 174.900 -0.036 0.000 1.150 280 G CA 0.941 46.042 45.100 0.002 0.000 0.776 280 G HN 0.288 nan 8.290 nan 0.000 0.542 281 D N 0.685 121.055 120.400 -0.051 0.000 2.144 281 D HA -0.056 4.583 4.640 -0.000 0.000 0.200 281 D C 2.513 178.622 176.300 -0.318 0.000 0.978 281 D CA 0.533 54.423 54.000 -0.183 0.000 0.833 281 D CB 0.014 40.772 40.800 -0.071 0.000 0.961 281 D HN 0.373 nan 8.370 nan 0.000 0.470 282 I N 0.997 121.587 120.570 0.034 0.000 2.353 282 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 282 I C 2.565 178.797 176.117 0.190 0.000 1.119 282 I CA 0.704 62.172 61.300 0.280 0.000 1.417 282 I CB -0.127 38.038 38.000 0.274 0.000 1.078 282 I HN -0.117 nan 8.210 nan 0.000 0.421 283 Q N 0.632 120.486 119.800 0.090 0.000 2.096 283 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 283 Q C 2.324 178.363 176.000 0.065 0.000 0.982 283 Q CA 1.905 57.758 55.803 0.083 0.000 0.850 283 Q CB -0.581 28.189 28.738 0.053 0.000 0.901 283 Q HN 0.611 nan 8.270 nan 0.000 0.422 284 G N -0.884 107.899 108.800 -0.028 0.000 2.448 284 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 284 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 284 G C 0.998 175.911 174.900 0.022 0.000 1.135 284 G CA 0.669 45.742 45.100 -0.045 0.000 0.784 284 G HN 0.464 nan 8.290 nan 0.000 0.543 285 H N -0.479 118.696 119.070 0.174 0.000 2.353 285 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 285 H C 2.709 178.300 175.328 0.438 0.000 1.090 285 H CA 0.984 57.176 56.048 0.240 0.000 1.327 285 H CB 0.128 29.992 29.762 0.170 0.000 1.383 285 H HN 0.215 nan 8.280 nan 0.000 0.508 286 V N 0.971 121.190 119.914 0.507 0.000 2.307 286 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 286 V C 1.756 178.012 176.094 0.270 0.000 1.045 286 V CA 1.943 64.456 62.300 0.355 0.000 1.024 286 V CB -0.285 31.632 31.823 0.156 0.000 0.651 286 V HN 0.487 nan 8.190 nan 0.000 0.449 287 D N 0.637 121.143 120.400 0.176 0.000 2.144 287 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 287 D C 2.154 178.527 176.300 0.123 0.000 0.984 287 D CA 1.662 55.723 54.000 0.102 0.000 0.834 287 D CB -0.453 40.382 40.800 0.059 0.000 0.955 287 D HN 0.500 nan 8.370 nan 0.000 0.465 288 G N -0.469 108.442 108.800 0.184 0.000 2.421 288 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 288 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 288 G C 1.529 176.564 174.900 0.224 0.000 1.143 288 G CA 0.223 45.423 45.100 0.165 0.000 0.784 288 G HN 0.287 nan 8.290 nan 0.000 0.541 289 W N 1.138 122.564 121.300 0.209 0.000 2.358 289 W HA 0.007 4.667 4.660 -0.000 0.000 0.303 289 W C 2.290 178.954 176.519 0.241 0.000 1.208 289 W CA 1.205 58.731 57.345 0.301 0.000 1.274 289 W CB -0.089 29.609 29.460 0.397 0.000 1.138 289 W HN 0.150 nan 8.180 nan 0.000 0.515 290 I N 0.595 121.366 120.570 0.335 0.000 2.142 290 I HA -0.345 3.824 4.170 -0.000 0.000 0.240 290 I C 2.554 178.592 176.117 -0.131 0.000 1.078 290 I CA 1.756 63.058 61.300 0.003 0.000 1.343 290 I CB -0.713 37.109 38.000 -0.296 0.000 1.046 290 I HN -0.093 nan 8.210 nan 0.000 0.405 291 K N 0.826 121.176 120.400 -0.082 0.000 2.074 291 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 291 K C 2.070 178.570 176.600 -0.167 0.000 1.048 291 K CA 1.671 57.901 56.287 -0.095 0.000 0.926 291 K CB -0.156 32.313 32.500 -0.051 0.000 0.713 291 K HN 0.347 nan 8.250 nan 0.000 0.444 292 A N -0.055 122.623 122.820 -0.237 0.000 2.119 292 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 292 A C 0.393 177.516 177.584 -0.769 0.000 1.153 292 A CA 1.129 52.900 52.037 -0.443 0.000 0.692 292 A CB -0.311 18.411 19.000 -0.464 0.000 0.799 292 A HN 0.402 nan 8.150 nan 0.000 0.458 293 H N -2.114 116.637 119.070 -0.532 0.000 2.587 293 H HA 0.290 4.846 4.556 -0.000 0.000 0.245 293 H C 1.120 176.247 175.328 -0.335 0.000 1.238 293 H CA -0.060 55.654 56.048 -0.557 0.000 0.963 293 H CB 0.455 29.569 29.762 -1.080 0.000 1.904 293 H HN 0.387 nan 8.280 nan 0.000 0.584 294 Q N 0.773 120.483 119.800 -0.149 0.000 2.124 294 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 294 Q C 1.878 177.870 176.000 -0.013 0.000 0.977 294 Q CA 1.700 57.479 55.803 -0.039 0.000 0.850 294 Q CB 0.237 28.950 28.738 -0.042 0.000 0.901 294 Q HN 0.566 nan 8.270 nan 0.000 0.429 295 Q N -0.403 119.354 119.800 -0.071 0.000 2.050 295 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 295 Q C 2.132 178.050 176.000 -0.137 0.000 0.980 295 Q CA 1.792 57.549 55.803 -0.077 0.000 0.840 295 Q CB -0.130 28.562 28.738 -0.077 0.000 0.898 295 Q HN 0.545 nan 8.270 nan 0.000 0.424 296 Q N -0.199 119.478 119.800 -0.207 0.000 2.061 296 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 296 Q C 1.893 177.442 176.000 -0.752 0.000 0.984 296 Q CA 1.562 57.104 55.803 -0.435 0.000 0.846 296 Q CB -0.192 28.301 28.738 -0.409 0.000 0.902 296 Q HN 0.314 nan 8.270 nan 0.000 0.421 297 F N 1.395 120.982 119.950 -0.604 0.000 2.102 297 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 297 F C 1.613 177.340 175.800 -0.123 0.000 1.105 297 F CA 1.880 59.655 58.000 -0.375 0.000 1.239 297 F CB -0.188 38.799 39.000 -0.023 0.000 0.991 297 F HN 0.151 nan 8.300 nan 0.000 0.474 298 D N 0.065 120.465 120.400 0.001 0.000 2.144 298 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 298 D C 2.479 178.729 176.300 -0.084 0.000 0.984 298 D CA 1.366 55.352 54.000 -0.024 0.000 0.834 298 D CB -1.042 39.784 40.800 0.044 0.000 0.955 298 D HN 0.454 nan 8.370 nan 0.000 0.465 299 G N 0.309 109.031 108.800 -0.129 0.000 2.418 299 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 299 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 299 G C 1.307 176.229 174.900 0.037 0.000 1.158 299 G CA 0.456 45.513 45.100 -0.072 0.000 0.771 299 G HN 0.200 nan 8.290 nan 0.000 0.545 300 W N 0.614 121.874 121.300 -0.068 0.000 2.335 300 W HA -0.032 4.628 4.660 -0.000 0.000 0.311 300 W C 2.619 179.046 176.519 -0.153 0.000 1.213 300 W CA 0.581 57.864 57.345 -0.103 0.000 1.274 300 W CB -1.330 28.049 29.460 -0.134 0.000 1.148 300 W HN 0.068 nan 8.180 nan 0.000 0.498 301 V N 1.251 121.164 119.914 -0.001 0.000 2.295 301 V HA -0.314 3.805 4.120 -0.000 0.000 0.246 301 V C 2.226 178.310 176.094 -0.016 0.000 1.049 301 V CA 2.087 64.347 62.300 -0.067 0.000 1.024 301 V CB -0.880 30.852 31.823 -0.151 0.000 0.648 301 V HN 0.105 nan 8.190 nan 0.000 0.447 302 N N 0.091 118.788 118.700 -0.005 0.000 2.120 302 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 302 N C 1.841 177.359 175.510 0.013 0.000 1.024 302 N CA 1.447 54.500 53.050 0.005 0.000 0.852 302 N CB -0.251 38.239 38.487 0.006 0.000 1.003 302 N HN 0.599 nan 8.380 nan 0.000 0.424 303 E N 0.563 120.784 120.200 0.035 0.000 2.072 303 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 303 E C 1.915 178.520 176.600 0.010 0.000 0.985 303 E CA 0.971 57.392 56.400 0.036 0.000 0.801 303 E CB -0.068 29.676 29.700 0.074 0.000 0.750 303 E HN 0.344 nan 8.360 nan 0.000 0.452 304 A N 1.228 124.048 122.820 -0.001 0.000 1.902 304 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 304 A C 2.162 179.723 177.584 -0.039 0.000 1.181 304 A CA 0.979 52.993 52.037 -0.039 0.000 0.623 304 A CB -0.564 18.398 19.000 -0.065 0.000 0.818 304 A HN 0.137 nan 8.150 nan 0.000 0.443 305 L N -1.036 120.172 121.223 -0.025 0.000 2.275 305 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 305 L C 2.633 179.488 176.870 -0.025 0.000 1.119 305 L CA 0.753 55.577 54.840 -0.026 0.000 0.790 305 L CB -0.225 41.824 42.059 -0.018 0.000 0.919 305 L HN 0.436 nan 8.230 nan 0.000 0.443 306 A N -0.221 122.589 122.820 -0.017 0.000 2.275 306 A HA 0.399 4.719 4.320 -0.000 0.000 0.212 306 A C 1.318 178.892 177.584 -0.018 0.000 1.201 306 A CA 0.345 52.373 52.037 -0.014 0.000 0.843 306 A CB -0.312 18.686 19.000 -0.004 0.000 0.873 306 A HN 0.256 nan 8.150 nan 0.000 0.492 307 A N -0.111 122.693 122.820 -0.027 0.000 2.409 307 A HA 0.279 4.599 4.320 -0.000 0.000 0.246 307 A C 0.313 177.875 177.584 -0.036 0.000 1.099 307 A CA -0.113 51.904 52.037 -0.032 0.000 0.789 307 A CB -0.040 18.930 19.000 -0.049 0.000 1.053 307 A HN 0.526 nan 8.150 nan 0.000 0.503 308 Q N 0.590 120.369 119.800 -0.035 0.000 2.431 308 Q HA 0.227 4.567 4.340 -0.000 0.000 0.234 308 Q C -0.127 175.843 176.000 -0.051 0.000 1.203 308 Q CA 0.312 56.093 55.803 -0.036 0.000 0.902 308 Q CB -0.056 28.665 28.738 -0.028 0.000 1.455 308 Q HN 0.628 nan 8.270 nan 0.000 0.515 309 K N 0.000 120.367 120.400 -0.055 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 309 K CB 0.000 32.453 32.500 -0.077 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543