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 1qnc_1_A DATA FIRST_RESID 16 DATA SEQUENCE KHPSGIVPTL QNIVSTVNLD CKLDLKAIAL QARNAEYNPK RFAAVIMRIR DATA SEQUENCE EPKTTALIFA SGKMVCTGAK SEDFSKMAAR KYARIVQKLG FPAKFKDFKI DATA SEQUENCE QNIVGSCDVK FPIRLEGLAY SHAAFSSYEP ELFPGLIYRM KVPKIVLLIF DATA SEQUENCE VSGKIVITGA KMRDETYKAF ENIYPVLSEF RKI 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.090 176.600 -0.850 0.000 0.988 16 K CA 0.000 55.990 56.287 -0.496 0.000 0.838 16 K CB 0.000 32.255 32.500 -0.409 0.000 1.064 17 H N -0.547 118.477 119.070 -0.078 0.000 2.379 17 H HA 0.157 4.713 4.556 -0.000 0.000 0.229 17 H C -2.436 172.851 175.328 -0.068 0.000 1.423 17 H CA -1.649 54.351 56.048 -0.080 0.000 1.375 17 H CB 1.019 30.699 29.762 -0.137 0.000 1.592 17 H HN -0.052 nan 8.280 nan 0.000 0.507 18 P HA -0.174 nan 4.420 nan 0.000 0.218 18 P C 1.831 179.096 177.300 -0.058 0.000 1.146 18 P CA 1.427 64.510 63.100 -0.028 0.000 0.813 18 P CB 0.370 32.051 31.700 -0.031 0.000 0.778 19 S N -1.943 113.680 115.700 -0.128 0.000 2.453 19 S HA 0.084 4.554 4.470 -0.000 0.000 0.231 19 S C 1.825 176.303 174.600 -0.205 0.000 1.005 19 S CA 0.851 58.833 58.200 -0.364 0.000 0.949 19 S CB -1.339 61.434 63.200 -0.711 0.000 0.774 19 S HN 0.290 nan 8.310 nan 0.000 0.510 20 G N 0.823 109.584 108.800 -0.065 0.000 2.157 20 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 20 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 20 G C -0.069 174.797 174.900 -0.056 0.000 0.979 20 G CA 0.277 45.353 45.100 -0.040 0.000 0.650 20 G HN 0.615 nan 8.290 nan 0.000 0.529 21 I N 0.329 120.874 120.570 -0.042 0.000 2.498 21 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 21 I C -0.189 175.813 176.117 -0.192 0.000 1.032 21 I CA -1.320 59.926 61.300 -0.090 0.000 1.073 21 I CB 2.345 40.331 38.000 -0.022 0.000 1.251 21 I HN -0.136 nan 8.210 nan 0.000 0.426 22 V N 6.825 126.544 119.914 -0.325 0.000 2.378 22 V HA 0.345 4.465 4.120 -0.000 0.000 0.288 22 V C -2.194 173.720 176.094 -0.299 0.000 1.016 22 V CA -1.751 60.275 62.300 -0.455 0.000 0.840 22 V CB 1.459 32.883 31.823 -0.666 0.000 0.994 22 V HN 0.584 nan 8.190 nan 0.000 0.431 23 P HA 0.129 nan 4.420 nan 0.000 0.265 23 P C -0.068 177.228 177.300 -0.007 0.000 1.193 23 P CA 0.247 63.245 63.100 -0.169 0.000 0.765 23 P CB 0.288 31.953 31.700 -0.059 0.000 0.823 24 T N 3.944 118.472 114.554 -0.043 0.000 2.817 24 T HA 0.290 4.640 4.350 -0.000 0.000 0.293 24 T C 0.297 175.010 174.700 0.021 0.000 0.964 24 T CA -0.406 61.694 62.100 -0.000 0.000 1.085 24 T CB 0.082 68.938 68.868 -0.021 0.000 0.921 24 T HN 0.170 nan 8.240 nan 0.000 0.502 25 L N 3.951 125.202 121.223 0.046 0.000 2.360 25 L HA 0.229 4.569 4.340 -0.000 0.000 0.276 25 L C 1.373 178.269 176.870 0.043 0.000 1.121 25 L CA -0.356 54.507 54.840 0.039 0.000 0.845 25 L CB 0.687 42.775 42.059 0.049 0.000 1.143 25 L HN 0.638 nan 8.230 nan 0.000 0.452 26 Q N 1.761 121.581 119.800 0.033 0.000 2.402 26 Q HA 0.171 4.511 4.340 -0.000 0.000 0.231 26 Q C -0.103 175.919 176.000 0.036 0.000 0.888 26 Q CA 0.318 56.139 55.803 0.030 0.000 0.938 26 Q CB 0.740 29.490 28.738 0.019 0.000 1.086 26 Q HN 0.667 nan 8.270 nan 0.000 0.543 27 N N -0.108 118.616 118.700 0.041 0.000 2.367 27 N HA 0.330 5.070 4.740 -0.000 0.000 0.278 27 N C -1.844 173.697 175.510 0.053 0.000 1.117 27 N CA -0.304 52.774 53.050 0.046 0.000 0.867 27 N CB 1.474 39.981 38.487 0.033 0.000 1.649 27 N HN -0.192 nan 8.380 nan 0.000 0.479 28 I N 2.357 122.969 120.570 0.071 0.000 2.545 28 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 28 I C -0.692 175.469 176.117 0.072 0.000 1.040 28 I CA -0.868 60.478 61.300 0.076 0.000 1.068 28 I CB 1.753 39.824 38.000 0.119 0.000 1.251 28 I HN 0.263 nan 8.210 nan 0.000 0.424 29 V N 4.876 124.817 119.914 0.045 0.000 2.448 29 V HA 0.623 4.742 4.120 -0.000 0.000 0.295 29 V C 0.040 176.131 176.094 -0.006 0.000 1.025 29 V CA -0.343 61.974 62.300 0.028 0.000 0.859 29 V CB 1.857 33.686 31.823 0.010 0.000 0.988 29 V HN 0.959 nan 8.190 nan 0.000 0.431 30 S N 2.695 118.386 115.700 -0.015 0.000 2.627 30 S HA 0.939 5.409 4.470 -0.000 0.000 0.283 30 S C -0.497 174.004 174.600 -0.166 0.000 1.127 30 S CA -0.576 57.530 58.200 -0.156 0.000 0.863 30 S CB 2.458 65.552 63.200 -0.177 0.000 1.121 30 S HN 0.895 nan 8.310 nan 0.000 0.479 31 T N -1.915 112.443 114.554 -0.327 0.000 2.903 31 T HA 0.845 5.194 4.350 -0.000 0.000 0.299 31 T C -0.885 173.620 174.700 -0.325 0.000 1.093 31 T CA -0.793 61.173 62.100 -0.224 0.000 1.002 31 T CB 1.373 70.134 68.868 -0.179 0.000 1.127 31 T HN 1.376 nan 8.240 nan 0.000 0.488 32 V N 0.777 120.574 119.914 -0.194 0.000 3.216 32 V HA 0.682 4.802 4.120 -0.000 0.000 0.302 32 V C -1.753 174.243 176.094 -0.163 0.000 1.286 32 V CA -0.980 61.172 62.300 -0.247 0.000 1.048 32 V CB 2.469 34.064 31.823 -0.381 0.000 1.081 32 V HN 1.087 nan 8.190 nan 0.000 0.442 33 N N 3.417 122.015 118.700 -0.169 0.000 2.476 33 N HA 0.407 5.147 4.740 -0.000 0.000 0.257 33 N C 0.566 176.045 175.510 -0.052 0.000 0.970 33 N CA -0.373 52.625 53.050 -0.087 0.000 0.938 33 N CB 1.379 39.823 38.487 -0.072 0.000 1.144 33 N HN 0.707 nan 8.380 nan 0.000 0.500 34 L N 1.407 122.628 121.223 -0.003 0.000 2.362 34 L HA -0.026 4.314 4.340 -0.000 0.000 0.219 34 L C 0.316 177.219 176.870 0.055 0.000 1.134 34 L CA 0.482 55.355 54.840 0.055 0.000 0.807 34 L CB -0.243 41.854 42.059 0.063 0.000 0.927 34 L HN 0.570 nan 8.230 nan 0.000 0.447 35 D N -0.188 120.228 120.400 0.026 0.000 2.907 35 D HA -0.179 4.461 4.640 -0.000 0.000 0.226 35 D C -0.529 175.795 176.300 0.040 0.000 1.141 35 D CA 0.908 54.925 54.000 0.028 0.000 0.779 35 D CB -1.111 39.711 40.800 0.037 0.000 1.095 35 D HN 0.507 nan 8.370 nan 0.000 0.430 36 C N -1.432 117.892 119.300 0.040 0.000 3.171 36 C HA 0.663 5.123 4.460 -0.000 0.000 0.336 36 C C -0.184 174.829 174.990 0.039 0.000 1.198 36 C CA -1.439 57.613 59.018 0.057 0.000 1.319 36 C CB 1.861 29.660 27.740 0.098 0.000 1.682 36 C HN 0.045 nan 8.230 nan 0.000 0.497 37 K N 1.939 122.369 120.400 0.050 0.000 2.382 37 K HA 0.578 4.898 4.320 -0.000 0.000 0.275 37 K C -0.466 176.150 176.600 0.026 0.000 1.009 37 K CA 0.169 56.474 56.287 0.031 0.000 0.970 37 K CB 0.532 33.059 32.500 0.046 0.000 0.934 37 K HN 0.774 nan 8.250 nan 0.000 0.479 38 L N 1.266 122.438 121.223 -0.086 0.000 2.354 38 L HA 0.265 4.605 4.340 -0.000 0.000 0.269 38 L C -0.022 176.737 176.870 -0.184 0.000 1.005 38 L CA -1.072 53.578 54.840 -0.318 0.000 0.819 38 L CB 1.803 43.535 42.059 -0.544 0.000 1.311 38 L HN 0.452 nan 8.230 nan 0.000 0.423 39 D N 2.115 122.455 120.400 -0.099 0.000 2.428 39 D HA 0.240 4.880 4.640 -0.000 0.000 0.221 39 D C 0.870 177.101 176.300 -0.114 0.000 1.123 39 D CA -0.145 53.884 54.000 0.049 0.000 0.869 39 D CB 1.061 42.028 40.800 0.277 0.000 1.032 39 D HN 0.424 nan 8.370 nan 0.000 0.506 40 L N 2.855 123.941 121.223 -0.227 0.000 2.131 40 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 40 L C 2.115 178.744 176.870 -0.402 0.000 1.092 40 L CA 0.818 55.383 54.840 -0.458 0.000 0.759 40 L CB -0.225 41.382 42.059 -0.753 0.000 0.903 40 L HN 0.267 nan 8.230 nan 0.000 0.435 41 K N 0.571 120.898 120.400 -0.121 0.000 2.103 41 K HA -0.037 4.282 4.320 -0.000 0.000 0.204 41 K C 2.081 178.713 176.600 0.053 0.000 1.052 41 K CA 1.298 57.622 56.287 0.060 0.000 0.945 41 K CB -0.258 32.331 32.500 0.147 0.000 0.722 41 K HN 0.202 nan 8.250 nan 0.000 0.443 42 A N 0.494 123.358 122.820 0.072 0.000 1.930 42 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 42 A C 2.161 179.817 177.584 0.120 0.000 1.175 42 A CA 1.444 53.554 52.037 0.122 0.000 0.627 42 A CB -0.586 18.541 19.000 0.213 0.000 0.815 42 A HN 0.293 nan 8.150 nan 0.000 0.443 43 I N -0.342 120.267 120.570 0.066 0.000 2.202 43 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 43 I C 2.903 179.019 176.117 -0.001 0.000 1.091 43 I CA 1.073 62.385 61.300 0.021 0.000 1.368 43 I CB -0.386 37.529 38.000 -0.141 0.000 1.058 43 I HN 0.339 nan 8.210 nan 0.000 0.410 44 A N 0.667 123.464 122.820 -0.037 0.000 2.070 44 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 44 A C 2.239 179.858 177.584 0.059 0.000 1.159 44 A CA 1.278 53.328 52.037 0.021 0.000 0.656 44 A CB -0.525 18.526 19.000 0.085 0.000 0.800 44 A HN 0.410 nan 8.150 nan 0.000 0.453 45 L N -1.837 119.422 121.223 0.061 0.000 2.221 45 L HA -0.062 4.278 4.340 -0.000 0.000 0.202 45 L C 2.689 179.590 176.870 0.052 0.000 1.074 45 L CA 0.740 55.616 54.840 0.059 0.000 0.795 45 L CB -0.530 41.566 42.059 0.062 0.000 0.960 45 L HN 0.367 nan 8.230 nan 0.000 0.458 46 Q N 0.472 120.307 119.800 0.059 0.000 2.172 46 Q HA 0.048 4.388 4.340 -0.000 0.000 0.200 46 Q C 0.793 176.824 176.000 0.052 0.000 0.964 46 Q CA 0.729 56.566 55.803 0.057 0.000 0.855 46 Q CB 0.073 28.857 28.738 0.076 0.000 0.918 46 Q HN 0.444 nan 8.270 nan 0.000 0.444 47 A N 0.801 123.652 122.820 0.052 0.000 2.309 47 A HA 0.271 4.591 4.320 -0.000 0.000 0.298 47 A C 0.696 178.305 177.584 0.042 0.000 1.165 47 A CA -0.571 51.495 52.037 0.048 0.000 0.821 47 A CB 0.568 19.596 19.000 0.048 0.000 1.102 47 A HN 0.320 nan 8.150 nan 0.000 0.500 48 R N 1.824 122.346 120.500 0.038 0.000 2.090 48 R HA -0.023 4.317 4.340 -0.000 0.000 0.219 48 R C 0.505 176.827 176.300 0.037 0.000 1.100 48 R CA 0.906 57.027 56.100 0.034 0.000 0.991 48 R CB -0.346 29.970 30.300 0.027 0.000 0.893 48 R HN 0.662 nan 8.270 nan 0.000 0.443 49 N N 1.851 120.575 118.700 0.041 0.000 2.683 49 N HA 0.133 4.873 4.740 -0.000 0.000 0.256 49 N C -0.912 174.631 175.510 0.054 0.000 1.270 49 N CA 0.227 53.306 53.050 0.048 0.000 0.954 49 N CB 0.649 39.169 38.487 0.056 0.000 1.289 49 N HN 0.369 nan 8.380 nan 0.000 0.508 50 A N 0.143 122.990 122.820 0.045 0.000 2.427 50 A HA 0.509 4.829 4.320 -0.000 0.000 0.298 50 A C -0.812 176.802 177.584 0.051 0.000 1.036 50 A CA -0.813 51.247 52.037 0.038 0.000 0.701 50 A CB 1.570 20.582 19.000 0.021 0.000 1.250 50 A HN 0.310 nan 8.150 nan 0.000 0.412 51 E N 0.824 121.057 120.200 0.055 0.000 2.179 51 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 51 E C -1.893 174.806 176.600 0.165 0.000 0.945 51 E CA -0.506 55.945 56.400 0.085 0.000 0.792 51 E CB 2.389 32.122 29.700 0.056 0.000 1.125 51 E HN 0.553 nan 8.360 nan 0.000 0.397 52 Y N 2.670 122.965 120.300 -0.008 0.000 2.442 52 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 52 Y C -1.899 174.001 175.900 0.000 0.000 1.100 52 Y CA -1.259 56.834 58.100 -0.012 0.000 1.034 52 Y CB 1.397 39.840 38.460 -0.028 0.000 1.285 52 Y HN 0.650 nan 8.280 nan 0.000 0.440 53 N N 6.111 124.537 118.700 -0.457 0.000 2.932 53 N HA 0.280 5.020 4.740 -0.000 0.000 0.242 53 N C -2.896 172.352 175.510 -0.435 0.000 1.351 53 N CA -1.406 51.346 53.050 -0.497 0.000 0.785 53 N CB 2.026 40.397 38.487 -0.193 0.000 1.501 53 N HN 0.204 nan 8.380 nan 0.000 0.584 54 P HA -0.207 nan 4.420 nan 0.000 0.222 54 P C 0.558 177.785 177.300 -0.121 0.000 1.142 54 P CA 1.002 63.935 63.100 -0.279 0.000 0.788 54 P CB 0.340 31.900 31.700 -0.233 0.000 0.767 55 K N -0.458 119.865 120.400 -0.128 0.000 2.217 55 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 55 K C 2.475 179.068 176.600 -0.012 0.000 1.051 55 K CA 0.813 57.065 56.287 -0.058 0.000 0.952 55 K CB -0.037 32.427 32.500 -0.061 0.000 0.736 55 K HN 0.065 nan 8.250 nan 0.000 0.453 56 R N -0.985 119.516 120.500 0.002 0.000 2.103 56 R HA 0.102 4.442 4.340 -0.000 0.000 0.212 56 R C -0.468 175.952 176.300 0.201 0.000 1.107 56 R CA 0.422 56.563 56.100 0.069 0.000 1.025 56 R CB 0.476 30.804 30.300 0.046 0.000 0.929 56 R HN -0.012 nan 8.270 nan 0.000 0.456 57 F N -1.287 118.654 119.950 -0.015 0.000 2.628 57 F HA 0.432 4.959 4.527 0.000 0.000 0.309 57 F C -0.391 175.453 175.800 0.073 0.000 1.108 57 F CA -1.178 56.842 58.000 0.033 0.000 0.971 57 F CB 1.897 40.914 39.000 0.029 0.000 1.279 57 F HN 0.013 nan 8.300 nan 0.000 0.441 58 A N 3.261 125.762 122.820 -0.532 0.000 2.258 58 A HA 0.612 4.932 4.320 -0.000 0.000 0.206 58 A C 0.392 177.801 177.584 -0.291 0.000 1.222 58 A CA 0.925 52.794 52.037 -0.281 0.000 0.822 58 A CB -1.130 17.751 19.000 -0.198 0.000 0.804 58 A HN 0.980 nan 8.150 nan 0.000 0.483 59 A N -1.251 121.321 122.820 -0.414 0.000 2.430 59 A HA 0.655 4.975 4.320 -0.000 0.000 0.300 59 A C -0.576 176.918 177.584 -0.150 0.000 1.124 59 A CA -0.459 51.256 52.037 -0.537 0.000 0.766 59 A CB 1.121 19.418 19.000 -1.173 0.000 1.328 59 A HN 0.291 nan 8.150 nan 0.000 0.424 60 V N 1.502 121.217 119.914 -0.331 0.000 2.465 60 V HA 0.293 4.413 4.120 -0.000 0.000 0.279 60 V C -0.265 175.737 176.094 -0.154 0.000 1.045 60 V CA 0.095 62.272 62.300 -0.206 0.000 0.938 60 V CB 0.923 32.558 31.823 -0.314 0.000 0.986 60 V HN 0.602 nan 8.190 nan 0.000 0.467 61 I N 6.002 126.546 120.570 -0.043 0.000 2.321 61 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 61 I C -0.009 176.081 176.117 -0.044 0.000 0.998 61 I CA 0.178 61.447 61.300 -0.053 0.000 1.227 61 I CB 1.206 39.205 38.000 -0.002 0.000 1.368 61 I HN 0.549 nan 8.210 nan 0.000 0.466 62 M N 6.243 125.794 119.600 -0.082 0.000 2.644 62 M HA 0.624 5.104 4.480 -0.000 0.000 0.304 62 M C -1.307 175.041 176.300 0.080 0.000 1.215 62 M CA -0.583 54.722 55.300 0.008 0.000 0.871 62 M CB 2.383 34.999 32.600 0.027 0.000 1.740 62 M HN 0.482 nan 8.290 nan 0.000 0.464 63 R N 3.274 123.897 120.500 0.204 0.000 2.604 63 R HA 0.667 5.007 4.340 -0.000 0.000 0.281 63 R C -1.304 175.129 176.300 0.221 0.000 1.020 63 R CA -0.779 55.465 56.100 0.241 0.000 0.899 63 R CB 2.141 32.508 30.300 0.111 0.000 1.205 63 R HN 0.767 nan 8.270 nan 0.000 0.450 64 I N -1.824 118.850 120.570 0.173 0.000 2.797 64 I HA 0.488 4.658 4.170 -0.000 0.000 0.307 64 I C 0.891 177.001 176.117 -0.011 0.000 1.033 64 I CA -1.104 60.187 61.300 -0.016 0.000 1.071 64 I CB 2.445 40.302 38.000 -0.238 0.000 1.255 64 I HN 0.587 nan 8.210 nan 0.000 0.445 65 R N 0.730 121.208 120.500 -0.037 0.000 2.127 65 R HA 0.177 4.517 4.340 -0.000 0.000 0.217 65 R C -0.311 175.952 176.300 -0.062 0.000 1.074 65 R CA 0.895 56.973 56.100 -0.037 0.000 0.991 65 R CB 0.440 30.720 30.300 -0.033 0.000 0.895 65 R HN 0.687 nan 8.270 nan 0.000 0.450 66 E N 0.499 120.651 120.200 -0.081 0.000 2.294 66 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 66 E C -2.625 173.915 176.600 -0.100 0.000 0.896 66 E CA -2.143 54.196 56.400 -0.101 0.000 0.802 66 E CB 2.013 31.661 29.700 -0.086 0.000 1.267 66 E HN 0.052 nan 8.360 nan 0.000 0.406 67 P HA 0.088 nan 4.420 nan 0.000 0.271 67 P C -0.236 177.005 177.300 -0.098 0.000 1.216 67 P CA -0.330 62.667 63.100 -0.172 0.000 0.776 67 P CB 0.714 32.331 31.700 -0.137 0.000 0.881 68 K N 2.797 123.132 120.400 -0.109 0.000 2.351 68 K HA 0.207 4.527 4.320 -0.000 0.000 0.287 68 K C -0.316 176.294 176.600 0.016 0.000 1.068 68 K CA 0.306 56.569 56.287 -0.040 0.000 0.998 68 K CB -0.494 31.976 32.500 -0.050 0.000 0.968 68 K HN 0.633 nan 8.250 nan 0.000 0.464 69 T N -0.072 114.534 114.554 0.086 0.000 2.754 69 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 69 T C -0.709 174.111 174.700 0.200 0.000 1.205 69 T CA -0.902 61.291 62.100 0.155 0.000 1.009 69 T CB 1.858 70.879 68.868 0.255 0.000 1.368 69 T HN 0.274 nan 8.240 nan 0.000 0.509 70 T N 0.844 115.481 114.554 0.139 0.000 2.881 70 T HA 0.778 5.128 4.350 -0.000 0.000 0.290 70 T C -0.567 174.064 174.700 -0.115 0.000 1.000 70 T CA -0.564 61.560 62.100 0.040 0.000 0.978 70 T CB 1.354 70.227 68.868 0.008 0.000 0.997 70 T HN 1.085 nan 8.240 nan 0.000 0.443 71 A N 3.154 125.736 122.820 -0.397 0.000 2.337 71 A HA 0.908 5.228 4.320 -0.000 0.000 0.331 71 A C -0.917 176.479 177.584 -0.312 0.000 1.137 71 A CA -0.755 50.952 52.037 -0.552 0.000 0.807 71 A CB 0.771 18.984 19.000 -1.312 0.000 1.250 71 A HN 0.820 nan 8.150 nan 0.000 0.468 72 L N 2.654 123.753 121.223 -0.206 0.000 2.342 72 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 72 L C -0.990 175.647 176.870 -0.389 0.000 0.997 72 L CA -0.047 54.648 54.840 -0.241 0.000 0.838 72 L CB 1.134 43.198 42.059 0.008 0.000 1.224 72 L HN 0.561 nan 8.230 nan 0.000 0.416 73 I N 3.007 123.273 120.570 -0.508 0.000 2.339 73 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 73 I C -0.557 175.203 176.117 -0.594 0.000 0.994 73 I CA -0.330 60.737 61.300 -0.389 0.000 1.191 73 I CB 1.095 38.932 38.000 -0.273 0.000 1.343 73 I HN 0.315 nan 8.210 nan 0.000 0.458 74 F N 2.968 122.830 119.950 -0.146 0.000 2.483 74 F HA 0.491 5.018 4.527 -0.000 0.000 0.329 74 F C 1.375 177.074 175.800 -0.168 0.000 1.064 74 F CA -0.643 57.261 58.000 -0.161 0.000 0.986 74 F CB 1.358 40.275 39.000 -0.138 0.000 1.218 74 F HN 0.492 nan 8.300 nan 0.000 0.484 75 A N 0.340 123.171 122.820 0.017 0.000 2.024 75 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 75 A C 2.084 179.657 177.584 -0.018 0.000 1.164 75 A CA 1.940 53.951 52.037 -0.044 0.000 0.643 75 A CB -1.232 17.752 19.000 -0.026 0.000 0.806 75 A HN 0.751 nan 8.150 nan 0.000 0.451 76 S N -1.938 113.775 115.700 0.021 0.000 2.547 76 S HA 0.293 4.763 4.470 -0.000 0.000 0.235 76 S C 1.569 176.166 174.600 -0.004 0.000 0.980 76 S CA 1.184 59.384 58.200 -0.001 0.000 0.941 76 S CB -0.456 62.730 63.200 -0.023 0.000 0.763 76 S HN 1.908 nan 8.310 nan 0.000 0.532 77 G N 0.630 109.429 108.800 -0.002 0.000 2.195 77 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 77 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 77 G C 0.032 174.940 174.900 0.014 0.000 0.984 77 G CA 0.167 45.260 45.100 -0.011 0.000 0.633 77 G HN 0.585 nan 8.290 nan 0.000 0.525 78 K N 0.110 120.530 120.400 0.033 0.000 2.202 78 K HA 0.683 5.003 4.320 -0.000 0.000 0.264 78 K C 0.237 176.928 176.600 0.153 0.000 1.010 78 K CA 0.012 56.316 56.287 0.028 0.000 0.940 78 K CB 1.024 33.486 32.500 -0.062 0.000 0.983 78 K HN 0.349 nan 8.250 nan 0.000 0.475 79 M N 1.996 121.658 119.600 0.104 0.000 2.433 79 M HA 0.309 4.789 4.480 -0.000 0.000 0.290 79 M C -1.847 174.519 176.300 0.110 0.000 1.173 79 M CA -0.872 54.517 55.300 0.148 0.000 0.905 79 M CB 1.909 34.547 32.600 0.063 0.000 1.692 79 M HN 0.295 nan 8.290 nan 0.000 0.462 80 V N 3.390 123.401 119.914 0.162 0.000 2.459 80 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 80 V C -0.783 175.334 176.094 0.037 0.000 1.029 80 V CA -0.667 61.695 62.300 0.102 0.000 0.874 80 V CB 1.470 33.400 31.823 0.179 0.000 0.985 80 V HN 0.966 nan 8.190 nan 0.000 0.438 81 C N 5.575 124.908 119.300 0.056 0.000 2.322 81 C HA 0.868 5.328 4.460 -0.000 0.000 0.324 81 C C 0.483 175.528 174.990 0.091 0.000 1.284 81 C CA -0.016 59.054 59.018 0.087 0.000 1.606 81 C CB 0.227 28.104 27.740 0.227 0.000 2.251 81 C HN 1.075 nan 8.230 nan 0.000 0.502 82 T N 1.669 116.268 114.554 0.076 0.000 2.916 82 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 82 T C 0.765 175.513 174.700 0.079 0.000 1.055 82 T CA 0.330 62.470 62.100 0.066 0.000 1.009 82 T CB 1.448 70.336 68.868 0.033 0.000 1.118 82 T HN 2.134 nan 8.240 nan 0.000 0.497 83 G N 0.331 109.171 108.800 0.067 0.000 2.195 83 G HA2 0.056 4.016 3.960 -0.000 0.000 0.246 83 G HA3 0.056 4.016 3.960 -0.000 0.000 0.246 83 G C 0.444 175.382 174.900 0.064 0.000 0.984 83 G CA -0.011 45.123 45.100 0.057 0.000 0.633 83 G HN 1.555 nan 8.290 nan 0.000 0.525 84 A N 0.024 122.906 122.820 0.103 0.000 2.425 84 A HA 0.641 4.961 4.320 -0.000 0.000 0.242 84 A C 1.298 178.962 177.584 0.132 0.000 1.077 84 A CA 0.716 52.828 52.037 0.125 0.000 0.781 84 A CB 0.393 19.521 19.000 0.212 0.000 1.020 84 A HN 0.130 nan 8.150 nan 0.000 0.494 85 K N 0.285 120.781 120.400 0.161 0.000 2.404 85 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 85 K C 0.371 177.138 176.600 0.279 0.000 1.023 85 K CA 0.999 57.398 56.287 0.188 0.000 1.094 85 K CB -0.242 32.340 32.500 0.138 0.000 0.841 85 K HN 0.860 nan 8.250 nan 0.000 0.523 86 S N -1.389 114.520 115.700 0.348 0.000 2.615 86 S HA 0.330 4.800 4.470 -0.000 0.000 0.269 86 S C 0.323 175.015 174.600 0.152 0.000 1.161 86 S CA -0.738 57.574 58.200 0.188 0.000 0.817 86 S CB 1.398 64.626 63.200 0.046 0.000 1.131 86 S HN -0.112 nan 8.310 nan 0.000 0.467 87 E N 0.950 121.199 120.200 0.082 0.000 2.072 87 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 87 E C 0.969 177.626 176.600 0.095 0.000 0.985 87 E CA 1.575 58.049 56.400 0.124 0.000 0.801 87 E CB -0.157 29.603 29.700 0.100 0.000 0.750 87 E HN 0.619 nan 8.360 nan 0.000 0.452 88 D N -0.046 120.328 120.400 -0.043 0.000 2.084 88 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 88 D C 1.643 177.911 176.300 -0.054 0.000 0.990 88 D CA 0.884 54.808 54.000 -0.128 0.000 0.826 88 D CB -0.279 40.357 40.800 -0.272 0.000 0.971 88 D HN 0.111 nan 8.370 nan 0.000 0.453 89 F N 1.070 121.038 119.950 0.030 0.000 2.202 89 F HA -0.140 4.387 4.527 -0.000 0.000 0.301 89 F C 2.757 178.599 175.800 0.070 0.000 1.082 89 F CA 0.624 58.644 58.000 0.033 0.000 1.313 89 F CB -0.945 38.078 39.000 0.039 0.000 1.024 89 F HN -0.100 nan 8.300 nan 0.000 0.495 90 S N -0.555 115.330 115.700 0.309 0.000 2.371 90 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 90 S C 2.225 177.018 174.600 0.321 0.000 1.029 90 S CA 1.188 59.584 58.200 0.326 0.000 0.978 90 S CB -0.197 63.215 63.200 0.354 0.000 0.833 90 S HN 0.365 nan 8.310 nan 0.000 0.466 91 K N 0.129 120.598 120.400 0.114 0.000 2.097 91 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 91 K C 2.188 178.728 176.600 -0.100 0.000 1.050 91 K CA 1.327 57.433 56.287 -0.301 0.000 0.938 91 K CB -0.160 31.964 32.500 -0.626 0.000 0.718 91 K HN 0.401 nan 8.250 nan 0.000 0.442 92 M N -0.075 119.510 119.600 -0.024 0.000 2.132 92 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 92 M C 2.333 178.636 176.300 0.004 0.000 1.065 92 M CA 1.593 56.878 55.300 -0.025 0.000 1.122 92 M CB -0.222 32.407 32.600 0.048 0.000 1.365 92 M HN 0.246 nan 8.290 nan 0.000 0.411 93 A N 0.537 123.411 122.820 0.090 0.000 1.877 93 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 93 A C 2.384 180.070 177.584 0.171 0.000 1.186 93 A CA 2.014 54.090 52.037 0.064 0.000 0.620 93 A CB -1.064 18.054 19.000 0.196 0.000 0.822 93 A HN 0.493 nan 8.150 nan 0.000 0.443 94 A N -0.161 122.886 122.820 0.379 0.000 1.908 94 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 94 A C 2.241 180.100 177.584 0.459 0.000 1.181 94 A CA 1.664 54.047 52.037 0.576 0.000 0.627 94 A CB -0.505 18.938 19.000 0.739 0.000 0.818 94 A HN 0.574 nan 8.150 nan 0.000 0.445 95 R N -0.348 120.200 120.500 0.079 0.000 2.096 95 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 95 R C 2.177 178.416 176.300 -0.101 0.000 1.127 95 R CA 1.490 57.417 56.100 -0.288 0.000 0.968 95 R CB -0.264 29.739 30.300 -0.494 0.000 0.861 95 R HN 0.515 nan 8.270 nan 0.000 0.440 96 K N -0.187 120.155 120.400 -0.097 0.000 2.057 96 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 96 K C 1.951 178.488 176.600 -0.106 0.000 1.049 96 K CA 1.498 57.691 56.287 -0.155 0.000 0.931 96 K CB -0.173 32.160 32.500 -0.279 0.000 0.714 96 K HN 0.172 nan 8.250 nan 0.000 0.440 97 Y N 0.744 121.086 120.300 0.069 0.000 2.181 97 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 97 Y C 2.460 178.411 175.900 0.085 0.000 1.146 97 Y CA 1.123 59.267 58.100 0.074 0.000 1.164 97 Y CB -0.661 37.853 38.460 0.090 0.000 0.982 97 Y HN 0.084 nan 8.280 nan 0.000 0.515 98 A N 0.002 122.994 122.820 0.286 0.000 1.972 98 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 98 A C 2.253 179.923 177.584 0.144 0.000 1.169 98 A CA 1.856 54.036 52.037 0.238 0.000 0.635 98 A CB -0.626 18.585 19.000 0.353 0.000 0.810 98 A HN 0.429 nan 8.150 nan 0.000 0.446 99 R N -0.443 120.106 120.500 0.082 0.000 2.119 99 R HA 0.135 4.475 4.340 -0.000 0.000 0.222 99 R C 1.799 178.135 176.300 0.059 0.000 1.088 99 R CA 0.985 57.111 56.100 0.044 0.000 0.984 99 R CB -0.346 29.948 30.300 -0.011 0.000 0.884 99 R HN 0.520 nan 8.270 nan 0.000 0.447 100 I N -0.108 120.504 120.570 0.070 0.000 2.179 100 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 100 I C 1.925 178.109 176.117 0.112 0.000 1.088 100 I CA 1.047 62.394 61.300 0.079 0.000 1.357 100 I CB -0.102 37.957 38.000 0.097 0.000 1.051 100 I HN 0.043 nan 8.210 nan 0.000 0.409 101 V N 0.445 120.438 119.914 0.131 0.000 2.407 101 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 101 V C 2.367 178.598 176.094 0.228 0.000 1.055 101 V CA 1.823 64.212 62.300 0.148 0.000 1.049 101 V CB -0.667 31.205 31.823 0.082 0.000 0.662 101 V HN 0.488 nan 8.190 nan 0.000 0.455 102 Q N -0.500 119.400 119.800 0.166 0.000 2.079 102 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 102 Q C 2.224 178.289 176.000 0.109 0.000 0.974 102 Q CA 1.017 56.907 55.803 0.144 0.000 0.840 102 Q CB -0.169 28.627 28.738 0.097 0.000 0.898 102 Q HN 0.427 nan 8.270 nan 0.000 0.430 103 K N 0.397 120.849 120.400 0.087 0.000 2.442 103 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 103 K C 1.446 178.087 176.600 0.068 0.000 1.042 103 K CA 0.563 56.885 56.287 0.059 0.000 0.958 103 K CB 0.014 32.540 32.500 0.043 0.000 0.766 103 K HN 0.126 nan 8.250 nan 0.000 0.474 104 L N -0.364 120.935 121.223 0.128 0.000 2.558 104 L HA 0.143 4.483 4.340 -0.000 0.000 0.225 104 L C 1.097 177.999 176.870 0.054 0.000 1.128 104 L CA 1.071 56.002 54.840 0.152 0.000 0.868 104 L CB -0.085 42.139 42.059 0.275 0.000 1.006 104 L HN 0.451 nan 8.230 nan 0.000 0.454 105 G N -2.108 106.693 108.800 0.002 0.000 2.192 105 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.193 105 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.193 105 G C 0.121 174.810 174.900 -0.352 0.000 0.999 105 G CA -0.380 44.592 45.100 -0.214 0.000 0.659 105 G HN 0.125 nan 8.290 nan 0.000 0.503 106 F N 1.545 121.505 119.950 0.017 0.000 2.421 106 F HA 0.525 5.051 4.527 -0.000 0.000 0.337 106 F C -1.389 174.428 175.800 0.027 0.000 1.105 106 F CA -2.488 55.523 58.000 0.019 0.000 1.049 106 F CB 1.710 40.721 39.000 0.019 0.000 1.139 106 F HN -0.158 nan 8.300 nan 0.000 0.479 107 P HA 0.081 nan 4.420 nan 0.000 0.238 107 P C -0.375 177.003 177.300 0.130 0.000 1.714 107 P CA 0.155 63.325 63.100 0.117 0.000 0.908 107 P CB -0.402 31.345 31.700 0.079 0.000 1.893 108 A N 2.574 125.488 122.820 0.156 0.000 2.477 108 A HA 0.252 4.572 4.320 -0.000 0.000 0.246 108 A C 0.720 178.388 177.584 0.140 0.000 1.078 108 A CA 0.135 52.259 52.037 0.145 0.000 0.770 108 A CB 0.436 19.529 19.000 0.156 0.000 1.011 108 A HN 0.180 nan 8.150 nan 0.000 0.494 109 K N 0.218 120.704 120.400 0.145 0.000 2.380 109 K HA 0.563 4.883 4.320 -0.000 0.000 0.243 109 K C -1.449 175.309 176.600 0.264 0.000 1.071 109 K CA -0.414 55.971 56.287 0.163 0.000 0.942 109 K CB 0.986 33.556 32.500 0.116 0.000 1.324 109 K HN 0.578 nan 8.250 nan 0.000 0.517 110 F N 2.000 121.988 119.950 0.063 0.000 2.872 110 F HA 0.214 4.741 4.527 -0.000 0.000 0.365 110 F C -0.583 175.272 175.800 0.091 0.000 1.296 110 F CA -0.658 57.391 58.000 0.083 0.000 1.199 110 F CB 0.582 39.624 39.000 0.070 0.000 1.687 110 F HN 0.348 nan 8.300 nan 0.000 0.604 111 K N 1.663 122.025 120.400 -0.063 0.000 2.281 111 K HA 0.534 4.854 4.320 -0.000 0.000 0.242 111 K C -0.480 176.056 176.600 -0.107 0.000 0.971 111 K CA -0.559 55.702 56.287 -0.043 0.000 0.834 111 K CB 1.322 33.826 32.500 0.007 0.000 1.181 111 K HN 0.232 nan 8.250 nan 0.000 0.435 112 D N 0.489 120.864 120.400 -0.042 0.000 2.772 112 D HA -0.231 4.409 4.640 -0.000 0.000 0.233 112 D C -0.827 175.413 176.300 -0.099 0.000 1.143 112 D CA 0.879 54.847 54.000 -0.053 0.000 0.700 112 D CB -1.422 39.335 40.800 -0.071 0.000 1.076 112 D HN 0.539 nan 8.370 nan 0.000 0.430 113 F N 1.414 121.254 119.950 -0.183 0.000 2.571 113 F HA 0.199 4.726 4.527 -0.000 0.000 0.384 113 F C 0.690 176.452 175.800 -0.064 0.000 1.058 113 F CA 0.357 58.248 58.000 -0.183 0.000 1.200 113 F CB 0.472 39.387 39.000 -0.142 0.000 1.077 113 F HN -0.099 nan 8.300 nan 0.000 0.558 114 K N 7.333 127.226 120.400 -0.845 0.000 2.501 114 K HA 0.405 4.725 4.320 -0.000 0.000 0.252 114 K C -1.569 174.690 176.600 -0.568 0.000 0.934 114 K CA -0.897 55.094 56.287 -0.493 0.000 0.797 114 K CB 1.169 33.514 32.500 -0.258 0.000 1.270 114 K HN 0.481 nan 8.250 nan 0.000 0.431 115 I N 4.883 125.286 120.570 -0.278 0.000 2.379 115 I HA 0.038 4.208 4.170 -0.000 0.000 0.290 115 I C 1.106 177.155 176.117 -0.114 0.000 1.063 115 I CA 0.240 61.451 61.300 -0.148 0.000 1.351 115 I CB 1.204 39.203 38.000 -0.000 0.000 1.410 115 I HN 0.753 nan 8.210 nan 0.000 0.505 116 Q N 3.884 123.618 119.800 -0.108 0.000 2.297 116 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 116 Q C 0.268 176.244 176.000 -0.041 0.000 0.931 116 Q CA 0.616 56.373 55.803 -0.077 0.000 0.885 116 Q CB 0.351 29.039 28.738 -0.083 0.000 0.991 116 Q HN 0.675 nan 8.270 nan 0.000 0.498 117 N N -0.499 118.186 118.700 -0.025 0.000 2.446 117 N HA 0.384 5.123 4.740 -0.000 0.000 0.272 117 N C -1.941 173.569 175.510 0.001 0.000 1.127 117 N CA -0.318 52.726 53.050 -0.010 0.000 0.896 117 N CB 1.448 39.931 38.487 -0.005 0.000 1.658 117 N HN -0.114 nan 8.380 nan 0.000 0.483 118 I N 1.806 122.375 120.570 -0.001 0.000 2.499 118 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 118 I C -0.777 175.341 176.117 0.002 0.000 1.048 118 I CA -0.999 60.301 61.300 -0.001 0.000 1.062 118 I CB 2.161 40.146 38.000 -0.024 0.000 1.238 118 I HN 0.161 nan 8.210 nan 0.000 0.426 119 V N 4.832 124.753 119.914 0.012 0.000 2.409 119 V HA 0.781 4.901 4.120 -0.000 0.000 0.291 119 V C 0.365 176.470 176.094 0.017 0.000 1.020 119 V CA -0.370 61.942 62.300 0.020 0.000 0.848 119 V CB 1.499 33.339 31.823 0.028 0.000 0.990 119 V HN 0.900 nan 8.190 nan 0.000 0.430 120 G N 2.778 111.588 108.800 0.017 0.000 2.533 120 G HA2 0.792 4.752 3.960 -0.000 0.000 0.304 120 G HA3 0.792 4.752 3.960 -0.000 0.000 0.304 120 G C -0.730 174.178 174.900 0.013 0.000 1.263 120 G CA -0.368 44.737 45.100 0.009 0.000 0.964 120 G HN 0.916 nan 8.290 nan 0.000 0.479 121 S N -1.832 113.862 115.700 -0.010 0.000 2.588 121 S HA 0.817 5.287 4.470 -0.000 0.000 0.275 121 S C -0.213 174.337 174.600 -0.084 0.000 1.130 121 S CA -0.302 57.889 58.200 -0.016 0.000 0.855 121 S CB 1.234 64.435 63.200 0.001 0.000 1.116 121 S HN 1.975 nan 8.310 nan 0.000 0.472 122 C N -0.308 118.929 119.300 -0.105 0.000 3.336 122 C HA 0.904 5.364 4.460 -0.000 0.000 0.339 122 C C -1.935 172.998 174.990 -0.096 0.000 1.468 122 C CA -0.670 58.240 59.018 -0.179 0.000 1.287 122 C CB 0.725 28.197 27.740 -0.447 0.000 1.682 122 C HN 0.968 nan 8.230 nan 0.000 0.451 123 D N -0.054 120.290 120.400 -0.093 0.000 2.575 123 D HA 0.460 5.100 4.640 -0.000 0.000 0.250 123 D C 0.730 177.012 176.300 -0.030 0.000 1.279 123 D CA -0.290 53.681 54.000 -0.048 0.000 0.925 123 D CB 1.987 42.760 40.800 -0.044 0.000 1.261 123 D HN 1.015 nan 8.370 nan 0.000 0.567 124 V N 1.419 121.294 119.914 -0.065 0.000 3.217 124 V HA 0.133 4.253 4.120 -0.000 0.000 0.264 124 V C 0.851 176.828 176.094 -0.195 0.000 1.135 124 V CA 0.540 62.774 62.300 -0.110 0.000 1.142 124 V CB -1.036 30.534 31.823 -0.422 0.000 0.754 124 V HN 0.781 nan 8.190 nan 0.000 0.484 125 K N 0.518 120.822 120.400 -0.161 0.000 3.192 125 K HA -0.184 4.136 4.320 -0.000 0.000 0.278 125 K C -0.411 176.252 176.600 0.105 0.000 1.164 125 K CA 1.018 57.295 56.287 -0.017 0.000 0.816 125 K CB -2.045 30.492 32.500 0.063 0.000 1.256 125 K HN 0.880 nan 8.250 nan 0.000 0.497 126 F N -3.695 116.297 119.950 0.070 0.000 2.665 126 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 126 F C -3.130 172.698 175.800 0.046 0.000 1.112 126 F CA -3.218 54.810 58.000 0.047 0.000 0.972 126 F CB 0.787 39.807 39.000 0.033 0.000 1.295 126 F HN -0.329 nan 8.300 nan 0.000 0.440 127 P HA 0.254 nan 4.420 nan 0.000 0.269 127 P C -0.692 176.777 177.300 0.282 0.000 1.209 127 P CA -0.004 63.225 63.100 0.214 0.000 0.776 127 P CB 0.597 32.388 31.700 0.151 0.000 0.876 128 I N 2.282 122.958 120.570 0.177 0.000 2.569 128 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 128 I C 0.596 176.772 176.117 0.099 0.000 1.028 128 I CA -0.760 60.642 61.300 0.170 0.000 1.082 128 I CB 1.894 39.958 38.000 0.105 0.000 1.264 128 I HN 0.226 nan 8.210 nan 0.000 0.429 129 R N 5.235 125.809 120.500 0.124 0.000 2.408 129 R HA 0.359 4.699 4.340 -0.000 0.000 0.308 129 R C 1.054 177.331 176.300 -0.038 0.000 1.210 129 R CA -0.311 55.834 56.100 0.076 0.000 1.115 129 R CB 0.667 31.059 30.300 0.154 0.000 1.127 129 R HN 0.578 nan 8.270 nan 0.000 0.523 130 L N 1.302 122.425 121.223 -0.167 0.000 2.131 130 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 130 L C 2.310 178.900 176.870 -0.466 0.000 1.092 130 L CA 1.432 56.007 54.840 -0.441 0.000 0.759 130 L CB -0.240 41.331 42.059 -0.813 0.000 0.903 130 L HN 0.647 nan 8.230 nan 0.000 0.435 131 E N 0.378 120.449 120.200 -0.215 0.000 2.047 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 131 E C 2.196 178.775 176.600 -0.034 0.000 0.987 131 E CA 1.060 57.452 56.400 -0.014 0.000 0.799 131 E CB -0.091 29.673 29.700 0.107 0.000 0.752 131 E HN 0.447 nan 8.360 nan 0.000 0.449 132 G N 1.520 110.279 108.800 -0.068 0.000 2.418 132 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 132 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 132 G C 1.490 176.057 174.900 -0.555 0.000 1.158 132 G CA 0.829 45.872 45.100 -0.095 0.000 0.771 132 G HN 0.295 nan 8.290 nan 0.000 0.545 133 L N 1.684 122.376 121.223 -0.886 0.000 2.017 133 L HA 0.127 4.467 4.340 -0.000 0.000 0.208 133 L C 2.945 179.630 176.870 -0.310 0.000 1.073 133 L CA 2.249 56.460 54.840 -1.048 0.000 0.745 133 L CB -1.137 40.568 42.059 -0.590 0.000 0.894 133 L HN 0.242 nan 8.230 nan 0.000 0.432 134 A N -1.202 121.522 122.820 -0.160 0.000 1.883 134 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 134 A C 2.339 179.987 177.584 0.107 0.000 1.186 134 A CA 1.923 53.974 52.037 0.023 0.000 0.624 134 A CB -1.323 17.717 19.000 0.067 0.000 0.822 134 A HN 0.645 nan 8.150 nan 0.000 0.444 135 Y N 2.052 122.320 120.300 -0.054 0.000 2.181 135 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 135 Y C 2.846 178.732 175.900 -0.023 0.000 1.146 135 Y CA 1.702 59.786 58.100 -0.027 0.000 1.164 135 Y CB -0.627 37.819 38.460 -0.024 0.000 0.982 135 Y HN 0.420 nan 8.280 nan 0.000 0.515 136 S N -1.604 114.014 115.700 -0.137 0.000 2.481 136 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 136 S C 0.725 175.185 174.600 -0.234 0.000 0.996 136 S CA 0.996 59.082 58.200 -0.191 0.000 0.942 136 S CB -0.516 62.703 63.200 0.032 0.000 0.768 136 S HN 0.616 nan 8.310 nan 0.000 0.520 137 H N 0.188 119.255 119.070 -0.005 0.000 2.624 137 H HA 0.540 5.096 4.556 -0.000 0.000 0.233 137 H C 1.272 176.621 175.328 0.036 0.000 1.376 137 H CA 0.153 56.284 56.048 0.138 0.000 1.137 137 H CB 0.545 30.496 29.762 0.315 0.000 1.867 137 H HN 0.436 nan 8.280 nan 0.000 0.547 138 A N 1.057 123.875 122.820 -0.004 0.000 1.940 138 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 138 A C 2.484 179.981 177.584 -0.144 0.000 1.176 138 A CA 1.609 53.622 52.037 -0.040 0.000 0.631 138 A CB -0.298 18.673 19.000 -0.049 0.000 0.814 138 A HN 0.509 nan 8.150 nan 0.000 0.446 139 A N -1.564 121.072 122.820 -0.307 0.000 2.070 139 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 139 A C 1.612 178.778 177.584 -0.697 0.000 1.159 139 A CA 1.522 53.215 52.037 -0.572 0.000 0.656 139 A CB -0.573 17.910 19.000 -0.862 0.000 0.800 139 A HN 0.576 nan 8.150 nan 0.000 0.453 140 F N -1.150 118.681 119.950 -0.199 0.000 2.746 140 F HA 0.255 4.782 4.527 -0.000 0.000 0.313 140 F C 0.805 176.350 175.800 -0.425 0.000 1.095 140 F CA -0.124 57.639 58.000 -0.395 0.000 1.224 140 F CB 0.070 38.575 39.000 -0.825 0.000 1.060 140 F HN -0.128 nan 8.300 nan 0.000 0.584 141 S N -0.045 115.601 115.700 -0.090 0.000 2.578 141 S HA 0.603 5.073 4.470 -0.000 0.000 0.283 141 S C -0.061 174.558 174.600 0.032 0.000 1.195 141 S CA -0.567 57.619 58.200 -0.023 0.000 1.050 141 S CB 1.603 64.839 63.200 0.060 0.000 1.012 141 S HN 0.000 nan 8.310 nan 0.000 0.511 142 S N 2.245 117.992 115.700 0.079 0.000 2.779 142 S HA 0.410 4.880 4.470 -0.000 0.000 0.293 142 S C -1.772 172.949 174.600 0.202 0.000 1.150 142 S CA -0.502 57.761 58.200 0.104 0.000 1.057 142 S CB 0.555 63.798 63.200 0.072 0.000 1.021 142 S HN 0.631 nan 8.310 nan 0.000 0.485 143 Y N 2.665 122.980 120.300 0.026 0.000 2.402 143 Y HA 0.448 4.998 4.550 -0.000 0.000 0.325 143 Y C -0.660 175.254 175.900 0.022 0.000 1.009 143 Y CA -1.109 57.004 58.100 0.022 0.000 1.278 143 Y CB 0.842 39.307 38.460 0.009 0.000 1.105 143 Y HN 0.622 nan 8.280 nan 0.000 0.476 144 E N 8.245 128.287 120.200 -0.263 0.000 2.914 144 E HA 0.206 4.556 4.350 -0.000 0.000 0.246 144 E C -2.127 174.297 176.600 -0.294 0.000 1.146 144 E CA -1.849 54.387 56.400 -0.273 0.000 0.803 144 E CB 1.153 30.803 29.700 -0.082 0.000 1.409 144 E HN 0.407 nan 8.360 nan 0.000 0.392 145 P HA -0.223 nan 4.420 nan 0.000 0.218 145 P C 0.604 177.821 177.300 -0.138 0.000 1.146 145 P CA 1.262 64.166 63.100 -0.327 0.000 0.813 145 P CB 0.459 31.928 31.700 -0.384 0.000 0.778 146 E N -1.021 119.107 120.200 -0.119 0.000 2.285 146 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 146 E C 1.951 178.548 176.600 -0.006 0.000 0.997 146 E CA 0.322 56.690 56.400 -0.053 0.000 0.845 146 E CB -0.328 29.342 29.700 -0.051 0.000 0.782 146 E HN 0.179 nan 8.360 nan 0.000 0.491 147 L N -0.765 120.466 121.223 0.014 0.000 2.189 147 L HA 0.238 4.578 4.340 -0.000 0.000 0.199 147 L C -0.129 176.859 176.870 0.197 0.000 1.074 147 L CA 1.217 56.106 54.840 0.082 0.000 0.783 147 L CB 0.457 42.559 42.059 0.072 0.000 0.955 147 L HN -0.053 nan 8.230 nan 0.000 0.460 148 F N 0.817 120.774 119.950 0.012 0.000 2.585 148 F HA 0.485 5.012 4.527 0.000 0.000 0.319 148 F C -2.119 173.732 175.800 0.086 0.000 1.165 148 F CA -2.367 55.672 58.000 0.064 0.000 0.949 148 F CB 1.446 40.490 39.000 0.074 0.000 1.218 148 F HN -0.103 nan 8.300 nan 0.000 0.453 149 P HA 0.104 nan 4.420 nan 0.000 0.239 149 P C 0.284 177.495 177.300 -0.149 0.000 1.184 149 P CA 0.529 63.508 63.100 -0.202 0.000 0.760 149 P CB 0.172 31.783 31.700 -0.148 0.000 0.884 150 G N 0.373 108.915 108.800 -0.429 0.000 2.416 150 G HA2 0.475 4.435 3.960 -0.000 0.000 0.329 150 G HA3 0.475 4.435 3.960 -0.000 0.000 0.329 150 G C -1.233 173.638 174.900 -0.049 0.000 1.173 150 G CA -0.698 44.078 45.100 -0.540 0.000 0.929 150 G HN 0.204 nan 8.290 nan 0.000 0.475 151 L N 2.756 123.886 121.223 -0.156 0.000 2.367 151 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 151 L C -0.336 176.559 176.870 0.041 0.000 1.129 151 L CA -0.847 54.001 54.840 0.013 0.000 0.839 151 L CB 0.429 42.371 42.059 -0.194 0.000 1.133 151 L HN 0.220 nan 8.230 nan 0.000 0.453 152 I N 5.994 126.641 120.570 0.129 0.000 2.297 152 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 152 I C -0.598 175.599 176.117 0.135 0.000 1.033 152 I CA -0.151 61.220 61.300 0.120 0.000 1.253 152 I CB 0.282 38.343 38.000 0.102 0.000 1.396 152 I HN 0.533 nan 8.210 nan 0.000 0.476 153 Y N 6.943 127.262 120.300 0.032 0.000 2.417 153 Y HA 0.380 4.930 4.550 -0.000 0.000 0.336 153 Y C 0.351 176.292 175.900 0.068 0.000 0.961 153 Y CA -0.632 57.496 58.100 0.047 0.000 1.215 153 Y CB 0.659 39.110 38.460 -0.016 0.000 1.120 153 Y HN 0.428 nan 8.280 nan 0.000 0.499 154 R N 6.977 127.485 120.500 0.013 0.000 2.408 154 R HA 0.234 4.574 4.340 -0.000 0.000 0.308 154 R C -0.282 176.107 176.300 0.150 0.000 1.210 154 R CA -0.350 55.810 56.100 0.100 0.000 1.115 154 R CB 0.534 30.872 30.300 0.063 0.000 1.127 154 R HN 0.701 nan 8.270 nan 0.000 0.523 155 M N 2.590 122.332 119.600 0.237 0.000 2.233 155 M HA 0.050 4.530 4.480 -0.000 0.000 0.350 155 M C 0.774 177.166 176.300 0.154 0.000 1.176 155 M CA 0.190 55.608 55.300 0.197 0.000 1.150 155 M CB 0.782 33.495 32.600 0.189 0.000 1.530 155 M HN 0.242 nan 8.290 nan 0.000 0.459 156 K N 2.779 123.275 120.400 0.160 0.000 2.242 156 K HA 0.224 4.544 4.320 -0.000 0.000 0.200 156 K C -0.523 176.135 176.600 0.097 0.000 1.050 156 K CA 0.626 57.005 56.287 0.153 0.000 0.981 156 K CB 0.415 33.046 32.500 0.218 0.000 0.795 156 K HN 0.548 nan 8.250 nan 0.000 0.477 157 V N 4.472 124.431 119.914 0.075 0.000 2.462 157 V HA 0.218 4.338 4.120 -0.000 0.000 0.288 157 V C -2.404 173.712 176.094 0.038 0.000 1.020 157 V CA -1.666 60.666 62.300 0.053 0.000 0.857 157 V CB 1.998 33.852 31.823 0.051 0.000 1.013 157 V HN 0.055 nan 8.190 nan 0.000 0.431 158 P HA 0.228 nan 4.420 nan 0.000 0.276 158 P C -0.584 176.748 177.300 0.055 0.000 1.261 158 P CA -0.675 62.451 63.100 0.043 0.000 0.800 158 P CB 1.340 33.063 31.700 0.038 0.000 1.066 159 K N 1.629 122.061 120.400 0.052 0.000 2.167 159 K HA 0.234 4.554 4.320 -0.000 0.000 0.275 159 K C -0.485 176.150 176.600 0.058 0.000 1.103 159 K CA -0.090 56.233 56.287 0.060 0.000 0.963 159 K CB -0.441 32.088 32.500 0.049 0.000 1.243 159 K HN 0.336 nan 8.250 nan 0.000 0.407 160 I N 3.081 123.696 120.570 0.076 0.000 2.828 160 I HA 0.299 4.469 4.170 -0.000 0.000 0.302 160 I C -0.381 175.799 176.117 0.105 0.000 1.101 160 I CA -1.058 60.288 61.300 0.076 0.000 1.031 160 I CB 2.097 40.140 38.000 0.071 0.000 1.231 160 I HN 0.056 nan 8.210 nan 0.000 0.427 161 V N 5.598 125.570 119.914 0.096 0.000 2.417 161 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 161 V C -0.403 175.763 176.094 0.121 0.000 1.024 161 V CA -0.560 61.809 62.300 0.115 0.000 0.861 161 V CB 1.845 33.717 31.823 0.081 0.000 0.985 161 V HN 0.380 nan 8.190 nan 0.000 0.436 162 L N 5.889 127.205 121.223 0.154 0.000 2.346 162 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 162 L C -0.428 176.513 176.870 0.120 0.000 1.006 162 L CA -0.220 54.697 54.840 0.130 0.000 0.817 162 L CB 1.664 43.774 42.059 0.086 0.000 1.272 162 L HN 0.412 nan 8.230 nan 0.000 0.421 163 L N 4.566 125.858 121.223 0.114 0.000 2.265 163 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 163 L C -0.583 176.214 176.870 -0.123 0.000 1.033 163 L CA -0.280 54.574 54.840 0.024 0.000 0.814 163 L CB 0.929 43.135 42.059 0.245 0.000 1.203 163 L HN 0.489 nan 8.230 nan 0.000 0.423 164 I N 3.295 123.673 120.570 -0.320 0.000 2.362 164 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 164 I C -0.570 175.239 176.117 -0.513 0.000 0.994 164 I CA -0.280 60.868 61.300 -0.252 0.000 1.158 164 I CB 1.267 39.187 38.000 -0.132 0.000 1.315 164 I HN 0.336 nan 8.210 nan 0.000 0.451 165 F N 4.143 124.098 119.950 0.008 0.000 2.483 165 F HA 0.278 4.805 4.527 -0.000 0.000 0.329 165 F C 1.332 177.118 175.800 -0.023 0.000 1.064 165 F CA -0.800 57.191 58.000 -0.014 0.000 0.986 165 F CB 1.288 40.281 39.000 -0.013 0.000 1.218 165 F HN 0.297 nan 8.300 nan 0.000 0.484 166 V N -1.136 118.863 119.914 0.142 0.000 2.453 166 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 166 V C 1.831 177.983 176.094 0.098 0.000 1.068 166 V CA 2.099 64.453 62.300 0.091 0.000 1.070 166 V CB -1.496 30.377 31.823 0.085 0.000 0.664 166 V HN 0.848 nan 8.190 nan 0.000 0.461 167 S N 0.612 116.379 115.700 0.112 0.000 2.474 167 S HA 0.204 4.674 4.470 -0.000 0.000 0.235 167 S C 1.869 176.491 174.600 0.036 0.000 0.997 167 S CA 1.221 59.462 58.200 0.069 0.000 0.949 167 S CB -0.240 62.986 63.200 0.042 0.000 0.766 167 S HN 1.932 nan 8.310 nan 0.000 0.517 168 G N 0.007 108.827 108.800 0.034 0.000 2.176 168 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 168 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 168 G C -0.069 174.815 174.900 -0.026 0.000 0.986 168 G CA 0.002 45.051 45.100 -0.086 0.000 0.643 168 G HN 0.570 nan 8.290 nan 0.000 0.522 169 K N 0.630 121.072 120.400 0.070 0.000 2.205 169 K HA 0.667 4.987 4.320 -0.000 0.000 0.279 169 K C 0.296 177.037 176.600 0.235 0.000 1.027 169 K CA -0.319 56.018 56.287 0.084 0.000 0.932 169 K CB 0.767 33.269 32.500 0.003 0.000 1.032 169 K HN 0.150 nan 8.250 nan 0.000 0.466 170 I N 3.049 123.727 120.570 0.180 0.000 2.608 170 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 170 I C -0.685 175.553 176.117 0.203 0.000 1.049 170 I CA -0.994 60.445 61.300 0.232 0.000 1.063 170 I CB 1.725 39.850 38.000 0.208 0.000 1.248 170 I HN 0.212 nan 8.210 nan 0.000 0.424 171 V N 6.550 126.620 119.914 0.260 0.000 2.448 171 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 171 V C -0.186 176.000 176.094 0.154 0.000 1.025 171 V CA -0.472 61.949 62.300 0.201 0.000 0.859 171 V CB 2.199 34.187 31.823 0.274 0.000 0.988 171 V HN 0.460 nan 8.190 nan 0.000 0.431 172 I N 4.195 124.831 120.570 0.109 0.000 2.382 172 I HA 0.584 4.754 4.170 -0.000 0.000 0.286 172 I C 0.047 176.205 176.117 0.068 0.000 1.002 172 I CA 0.109 61.467 61.300 0.097 0.000 1.135 172 I CB 1.986 40.047 38.000 0.101 0.000 1.288 172 I HN 0.622 nan 8.210 nan 0.000 0.448 173 T N 3.292 117.886 114.554 0.066 0.000 2.896 173 T HA 0.682 5.032 4.350 -0.000 0.000 0.297 173 T C 0.477 175.199 174.700 0.037 0.000 1.108 173 T CA 0.209 62.336 62.100 0.045 0.000 1.004 173 T CB 1.627 70.521 68.868 0.044 0.000 1.159 173 T HN 0.955 nan 8.240 nan 0.000 0.499 174 G N 0.900 109.714 108.800 0.022 0.000 2.179 174 G HA2 0.114 4.074 3.960 -0.000 0.000 0.220 174 G HA3 0.114 4.074 3.960 -0.000 0.000 0.220 174 G C 0.251 175.156 174.900 0.009 0.000 0.990 174 G CA 0.108 45.218 45.100 0.017 0.000 0.646 174 G HN 1.216 nan 8.290 nan 0.000 0.517 175 A N -0.004 122.817 122.820 0.002 0.000 2.316 175 A HA 0.750 5.069 4.320 -0.000 0.000 0.284 175 A C 1.148 178.722 177.584 -0.018 0.000 1.115 175 A CA 0.074 52.105 52.037 -0.011 0.000 0.812 175 A CB 0.625 19.608 19.000 -0.028 0.000 1.064 175 A HN 0.084 nan 8.150 nan 0.000 0.489 176 K N 0.851 121.240 120.400 -0.018 0.000 2.353 176 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 176 K C -0.251 176.338 176.600 -0.018 0.000 1.031 176 K CA 0.785 57.060 56.287 -0.019 0.000 1.079 176 K CB 0.189 32.678 32.500 -0.017 0.000 0.857 176 K HN 0.806 nan 8.250 nan 0.000 0.535 177 M N 0.437 120.020 119.600 -0.029 0.000 2.433 177 M HA 0.341 4.821 4.480 -0.000 0.000 0.290 177 M C 0.878 177.121 176.300 -0.094 0.000 1.173 177 M CA -0.530 54.747 55.300 -0.037 0.000 0.905 177 M CB 2.288 34.877 32.600 -0.017 0.000 1.692 177 M HN -0.145 nan 8.290 nan 0.000 0.462 178 R N -0.334 120.080 120.500 -0.143 0.000 2.193 178 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 178 R C 0.297 176.299 176.300 -0.495 0.000 1.110 178 R CA 1.725 57.609 56.100 -0.360 0.000 0.988 178 R CB -0.255 29.820 30.300 -0.376 0.000 0.871 178 R HN 0.544 nan 8.270 nan 0.000 0.458 179 D N 1.185 121.486 120.400 -0.166 0.000 2.219 179 D HA -0.102 4.537 4.640 -0.000 0.000 0.205 179 D C 1.480 177.786 176.300 0.010 0.000 0.970 179 D CA 1.115 55.118 54.000 0.004 0.000 0.851 179 D CB -0.016 40.824 40.800 0.065 0.000 0.943 179 D HN 0.519 nan 8.370 nan 0.000 0.488 180 E N -0.188 119.993 120.200 -0.032 0.000 2.107 180 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 180 E C 1.892 178.498 176.600 0.011 0.000 0.982 180 E CA 0.961 57.363 56.400 0.003 0.000 0.809 180 E CB 0.022 29.721 29.700 -0.003 0.000 0.756 180 E HN 0.155 nan 8.360 nan 0.000 0.459 181 T N 0.647 115.161 114.554 -0.068 0.000 2.674 181 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 181 T C 1.491 176.267 174.700 0.128 0.000 1.039 181 T CA 1.204 63.278 62.100 -0.043 0.000 1.150 181 T CB -0.361 68.380 68.868 -0.212 0.000 0.864 181 T HN 0.166 nan 8.240 nan 0.000 0.427 182 Y N 1.441 121.817 120.300 0.126 0.000 2.224 182 Y HA 0.021 4.571 4.550 0.000 0.000 0.289 182 Y C 2.475 178.469 175.900 0.156 0.000 1.146 182 Y CA 0.457 58.666 58.100 0.182 0.000 1.182 182 Y CB -0.702 37.864 38.460 0.176 0.000 0.983 182 Y HN 0.085 nan 8.280 nan 0.000 0.524 183 K N 0.393 120.937 120.400 0.240 0.000 2.097 183 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 183 K C 2.255 178.920 176.600 0.107 0.000 1.050 183 K CA 1.154 57.519 56.287 0.130 0.000 0.938 183 K CB -0.478 32.070 32.500 0.079 0.000 0.718 183 K HN 0.151 nan 8.250 nan 0.000 0.442 184 A N -0.011 122.882 122.820 0.121 0.000 1.902 184 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 184 A C 2.134 179.780 177.584 0.103 0.000 1.181 184 A CA 1.535 53.624 52.037 0.085 0.000 0.623 184 A CB -0.886 18.170 19.000 0.094 0.000 0.818 184 A HN 0.463 nan 8.150 nan 0.000 0.443 185 F N 0.986 120.972 119.950 0.061 0.000 2.134 185 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 185 F C 2.213 178.060 175.800 0.078 0.000 1.097 185 F CA 1.977 60.020 58.000 0.071 0.000 1.264 185 F CB -0.116 38.953 39.000 0.115 0.000 1.001 185 F HN 0.220 nan 8.300 nan 0.000 0.479 186 E N 0.396 120.578 120.200 -0.031 0.000 2.110 186 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 186 E C 1.901 178.425 176.600 -0.127 0.000 0.988 186 E CA 1.038 57.361 56.400 -0.129 0.000 0.804 186 E CB -0.649 29.048 29.700 -0.005 0.000 0.745 186 E HN 0.452 nan 8.360 nan 0.000 0.458 187 N N 0.736 119.381 118.700 -0.092 0.000 2.188 187 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 187 N C 1.811 177.219 175.510 -0.171 0.000 1.018 187 N CA 0.570 53.560 53.050 -0.100 0.000 0.858 187 N CB -0.192 38.246 38.487 -0.080 0.000 0.989 187 N HN 0.125 nan 8.380 nan 0.000 0.426 188 I N -0.189 120.233 120.570 -0.246 0.000 2.876 188 I HA -0.091 4.079 4.170 -0.000 0.000 0.264 188 I C 1.759 177.712 176.117 -0.273 0.000 1.204 188 I CA 0.284 61.386 61.300 -0.330 0.000 1.485 188 I CB -0.256 37.515 38.000 -0.381 0.000 1.103 188 I HN 0.030 nan 8.210 nan 0.000 0.446 189 Y N 2.430 122.460 120.300 -0.450 0.000 2.081 189 Y HA -0.230 4.320 4.550 -0.000 0.000 0.280 189 Y C -0.616 175.193 175.900 -0.151 0.000 1.163 189 Y CA 2.200 60.072 58.100 -0.380 0.000 1.135 189 Y CB -1.869 36.288 38.460 -0.504 0.000 0.970 189 Y HN 0.191 nan 8.280 nan 0.000 0.498 190 P HA -0.189 nan 4.420 nan 0.000 0.216 190 P C 1.878 179.081 177.300 -0.162 0.000 1.150 190 P CA 2.155 65.172 63.100 -0.138 0.000 0.837 190 P CB -0.046 31.621 31.700 -0.055 0.000 0.786 191 V N -0.605 119.229 119.914 -0.133 0.000 2.307 191 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 191 V C 2.427 178.522 176.094 0.003 0.000 1.045 191 V CA 1.623 63.891 62.300 -0.053 0.000 1.024 191 V CB -1.362 30.359 31.823 -0.169 0.000 0.651 191 V HN 0.059 nan 8.190 nan 0.000 0.449 192 L N 0.089 121.264 121.223 -0.079 0.000 2.046 192 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 192 L C 2.668 179.601 176.870 0.105 0.000 1.077 192 L CA 1.731 56.599 54.840 0.045 0.000 0.747 192 L CB -0.843 41.206 42.059 -0.017 0.000 0.896 192 L HN 0.300 nan 8.230 nan 0.000 0.432 193 S N -0.355 115.269 115.700 -0.126 0.000 2.370 193 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 193 S C 1.895 176.293 174.600 -0.336 0.000 1.033 193 S CA 1.658 59.652 58.200 -0.342 0.000 1.011 193 S CB -0.308 62.638 63.200 -0.424 0.000 0.852 193 S HN 0.459 nan 8.310 nan 0.000 0.457 194 E N 0.092 120.096 120.200 -0.327 0.000 2.160 194 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 194 E C 0.101 176.265 176.600 -0.727 0.000 0.991 194 E CA 0.947 57.035 56.400 -0.520 0.000 0.810 194 E CB -0.036 29.295 29.700 -0.615 0.000 0.742 194 E HN 0.536 nan 8.360 nan 0.000 0.466 195 F N 0.709 120.633 119.950 -0.043 0.000 2.837 195 F HA 0.284 4.811 4.527 0.000 0.000 0.298 195 F C 0.562 176.365 175.800 0.005 0.000 1.161 195 F CA -0.477 57.518 58.000 -0.008 0.000 1.353 195 F CB 0.169 39.176 39.000 0.012 0.000 0.951 195 F HN -0.173 nan 8.300 nan 0.000 0.508 196 R N 2.155 122.646 120.500 -0.015 0.000 2.537 196 R HA 0.092 4.432 4.340 -0.000 0.000 0.280 196 R C 0.258 176.575 176.300 0.029 0.000 1.058 196 R CA -0.314 55.775 56.100 -0.019 0.000 1.057 196 R CB 0.531 30.587 30.300 -0.406 0.000 0.973 196 R HN 0.175 nan 8.270 nan 0.000 0.438 197 K N 5.631 126.088 120.400 0.095 0.000 2.276 197 K HA 0.201 4.520 4.320 -0.000 0.000 0.285 197 K C -0.535 176.089 176.600 0.041 0.000 1.062 197 K CA -0.387 55.945 56.287 0.075 0.000 0.918 197 K CB 0.567 33.123 32.500 0.093 0.000 1.055 197 K HN 0.496 nan 8.250 nan 0.000 0.477 198 I N 0.000 120.581 120.570 0.019 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.303 61.300 0.005 0.000 1.566 198 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494