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 3ocy_1_A DATA FIRST_RESID 9 DATA SEQUENCE EEHANMQLQQ QAVLGLNWMQ DSGEYKALAY QAYNAAKVAF DHAKVAKGKK DATA SEQUENCE KAVVADLDET MLDNSPYAGW QVQNNKPFDG KDWTRWVDAR QSRAVPGAVE DATA SEQUENCE FNNYVNSHNG KVFYVTNRKD STEKSGTIDD MKRLGFNGVE ESAFYLKKDK DATA SEQUENCE SAKAARFAEI EKQGYEIVLY VGDNLDDFGN TVYGKLNADR RAFVDQNQGK DATA SEQUENCE FGKTFIMLPN ANYGGWEGGL AEGYFKKDTQ GQIKARLDAV QAWDGKL 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.587 176.600 -0.021 0.000 1.382 9 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 9 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 10 E N -0.754 119.432 120.200 -0.023 0.000 2.106 10 E HA -0.095 4.256 4.350 0.001 0.000 0.192 10 E C 2.125 178.707 176.600 -0.030 0.000 0.984 10 E CA 3.298 59.680 56.400 -0.030 0.000 0.806 10 E CB -1.382 28.299 29.700 -0.031 0.000 0.750 10 E HN 1.875 nan 8.360 nan 0.000 0.458 11 H N -0.426 118.629 119.070 -0.024 0.000 2.352 11 H HA 0.327 4.884 4.556 0.001 0.000 0.299 11 H C 2.703 178.019 175.328 -0.019 0.000 1.097 11 H CA 2.983 59.018 56.048 -0.021 0.000 1.311 11 H CB -0.742 29.010 29.762 -0.017 0.000 1.377 11 H HN 0.717 nan 8.280 nan 0.000 0.504 12 A N 0.807 123.615 122.820 -0.019 0.000 1.898 12 A HA -0.164 4.157 4.320 0.001 0.000 0.216 12 A C 2.284 179.858 177.584 -0.017 0.000 1.181 12 A CA 1.567 53.594 52.037 -0.016 0.000 0.620 12 A CB -0.711 18.278 19.000 -0.018 0.000 0.819 12 A HN 0.786 nan 8.150 nan 0.000 0.442 13 N N -0.978 117.707 118.700 -0.024 0.000 2.149 13 N HA -0.207 4.534 4.740 0.001 0.000 0.188 13 N C 1.781 177.270 175.510 -0.035 0.000 1.019 13 N CA 1.682 54.715 53.050 -0.029 0.000 0.857 13 N CB -0.248 38.214 38.487 -0.041 0.000 0.997 13 N HN 0.587 nan 8.380 nan 0.000 0.426 14 M N 1.273 120.851 119.600 -0.037 0.000 2.067 14 M HA -0.205 4.275 4.480 0.001 0.000 0.260 14 M C 2.137 178.424 176.300 -0.022 0.000 1.069 14 M CA 1.653 56.930 55.300 -0.038 0.000 1.117 14 M CB -0.388 32.191 32.600 -0.036 0.000 1.334 14 M HN 0.084 nan 8.290 nan 0.000 0.407 15 Q N -0.412 119.380 119.800 -0.013 0.000 2.096 15 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 15 Q C 2.103 178.109 176.000 0.010 0.000 0.982 15 Q CA 2.095 57.897 55.803 -0.001 0.000 0.850 15 Q CB -0.395 28.343 28.738 0.000 0.000 0.901 15 Q HN 0.600 nan 8.270 nan 0.000 0.422 16 L N 0.677 121.906 121.223 0.011 0.000 2.012 16 L HA -0.225 4.115 4.340 0.001 0.000 0.210 16 L C 2.265 179.157 176.870 0.037 0.000 1.073 16 L CA 1.787 56.645 54.840 0.030 0.000 0.748 16 L CB -0.331 41.744 42.059 0.027 0.000 0.891 16 L HN 0.251 nan 8.230 nan 0.000 0.431 17 Q N -0.857 118.950 119.800 0.013 0.000 2.187 17 Q HA -0.113 4.228 4.340 0.001 0.000 0.199 17 Q C 2.199 178.205 176.000 0.010 0.000 0.957 17 Q CA 0.895 56.702 55.803 0.006 0.000 0.857 17 Q CB -0.255 28.459 28.738 -0.039 0.000 0.929 17 Q HN 0.587 nan 8.270 nan 0.000 0.453 18 Q N 0.533 120.336 119.800 0.005 0.000 2.226 18 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 18 Q C 1.737 177.755 176.000 0.029 0.000 0.975 18 Q CA 0.949 56.758 55.803 0.010 0.000 0.866 18 Q CB -0.017 28.723 28.738 0.003 0.000 0.915 18 Q HN 0.556 nan 8.270 nan 0.000 0.440 19 Q N -0.582 119.243 119.800 0.042 0.000 2.439 19 Q HA -0.026 4.314 4.340 0.001 0.000 0.211 19 Q C 1.454 177.502 176.000 0.080 0.000 0.978 19 Q CA 0.958 56.797 55.803 0.059 0.000 0.897 19 Q CB 0.067 28.848 28.738 0.071 0.000 0.956 19 Q HN 0.290 nan 8.270 nan 0.000 0.483 20 A N -0.313 122.556 122.820 0.081 0.000 2.238 20 A HA 0.067 4.388 4.320 0.001 0.000 0.210 20 A C 2.004 179.641 177.584 0.088 0.000 1.179 20 A CA 0.032 52.132 52.037 0.105 0.000 0.827 20 A CB 0.178 19.245 19.000 0.113 0.000 0.856 20 A HN 0.150 nan 8.150 nan 0.000 0.488 21 V N -0.293 119.658 119.914 0.061 0.000 2.295 21 V HA -0.224 3.897 4.120 0.001 0.000 0.246 21 V C 2.431 178.565 176.094 0.068 0.000 1.049 21 V CA 2.033 64.364 62.300 0.052 0.000 1.024 21 V CB -0.591 31.251 31.823 0.033 0.000 0.648 21 V HN 0.586 nan 8.190 nan 0.000 0.447 22 L N 1.124 122.385 121.223 0.065 0.000 2.046 22 L HA -0.013 4.328 4.340 0.001 0.000 0.208 22 L C 2.353 179.292 176.870 0.116 0.000 1.077 22 L CA 2.350 57.232 54.840 0.071 0.000 0.747 22 L CB -1.294 40.788 42.059 0.039 0.000 0.896 22 L HN 0.299 nan 8.230 nan 0.000 0.432 23 G N -0.911 107.960 108.800 0.118 0.000 2.422 23 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 23 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 23 G C 1.565 176.612 174.900 0.245 0.000 1.140 23 G CA 0.854 46.071 45.100 0.194 0.000 0.775 23 G HN 0.381 nan 8.290 nan 0.000 0.545 24 L N 1.045 122.361 121.223 0.156 0.000 2.056 24 L HA 0.070 4.411 4.340 0.001 0.000 0.207 24 L C 2.322 179.239 176.870 0.080 0.000 1.078 24 L CA 1.879 56.782 54.840 0.104 0.000 0.749 24 L CB -0.895 41.209 42.059 0.076 0.000 0.901 24 L HN 0.277 nan 8.230 nan 0.000 0.433 25 N N -1.646 117.115 118.700 0.101 0.000 2.061 25 N HA -0.293 4.447 4.740 0.001 0.000 0.193 25 N C 1.569 177.156 175.510 0.129 0.000 1.030 25 N CA 1.639 54.745 53.050 0.093 0.000 0.856 25 N CB -0.460 38.087 38.487 0.100 0.000 1.023 25 N HN 0.513 nan 8.380 nan 0.000 0.424 26 W N 1.822 123.120 121.300 -0.004 0.000 2.333 26 W HA -0.075 4.586 4.660 0.001 0.000 0.316 26 W C 2.052 178.556 176.519 -0.025 0.000 1.215 26 W CA 1.319 58.668 57.345 0.008 0.000 1.278 26 W CB -0.291 29.182 29.460 0.021 0.000 1.154 26 W HN -0.014 nan 8.180 nan 0.000 0.486 27 M N -0.006 119.488 119.600 -0.177 0.000 2.117 27 M HA -0.245 4.235 4.480 0.001 0.000 0.262 27 M C 2.165 178.104 176.300 -0.601 0.000 1.065 27 M CA 1.845 56.731 55.300 -0.689 0.000 1.114 27 M CB -0.662 31.653 32.600 -0.475 0.000 1.361 27 M HN 0.127 nan 8.290 nan 0.000 0.408 28 Q N -0.503 119.140 119.800 -0.262 0.000 2.163 28 Q HA -0.100 4.241 4.340 0.001 0.000 0.198 28 Q C 1.119 177.056 176.000 -0.106 0.000 0.954 28 Q CA 0.845 56.550 55.803 -0.163 0.000 0.851 28 Q CB 0.237 28.936 28.738 -0.066 0.000 0.928 28 Q HN 0.472 nan 8.270 nan 0.000 0.459 29 D N 0.030 120.384 120.400 -0.077 0.000 2.455 29 D HA 0.018 4.659 4.640 0.001 0.000 0.228 29 D C 0.364 176.652 176.300 -0.020 0.000 1.070 29 D CA 0.232 54.218 54.000 -0.024 0.000 0.881 29 D CB 0.560 41.368 40.800 0.014 0.000 1.087 29 D HN 0.085 nan 8.370 nan 0.000 0.498 30 S N -0.471 115.194 115.700 -0.058 0.000 2.565 30 S HA 0.339 4.810 4.470 0.001 0.000 0.276 30 S C 1.442 176.026 174.600 -0.028 0.000 1.326 30 S CA -0.010 58.175 58.200 -0.024 0.000 1.045 30 S CB 1.801 64.986 63.200 -0.024 0.000 0.918 30 S HN 0.078 nan 8.310 nan 0.000 0.505 31 G N 1.663 110.474 108.800 0.018 0.000 2.422 31 G HA2 -0.096 3.865 3.960 0.001 0.000 0.218 31 G HA3 -0.096 3.865 3.960 0.001 0.000 0.218 31 G C 1.069 175.971 174.900 0.003 0.000 1.140 31 G CA 0.503 45.615 45.100 0.020 0.000 0.775 31 G HN 0.763 nan 8.290 nan 0.000 0.545 32 E N -0.347 119.876 120.200 0.038 0.000 2.085 32 E HA -0.171 4.180 4.350 0.001 0.000 0.194 32 E C 1.923 178.488 176.600 -0.058 0.000 0.994 32 E CA 1.051 57.500 56.400 0.081 0.000 0.801 32 E CB -0.447 29.431 29.700 0.296 0.000 0.743 32 E HN 0.598 nan 8.360 nan 0.000 0.453 33 Y N 1.662 121.707 120.300 -0.424 0.000 2.145 33 Y HA -0.242 4.310 4.550 0.002 0.000 0.286 33 Y C 1.690 177.383 175.900 -0.345 0.000 1.145 33 Y CA 1.759 59.483 58.100 -0.626 0.000 1.148 33 Y CB 0.054 37.955 38.460 -0.932 0.000 0.981 33 Y HN -0.118 nan 8.280 nan 0.000 0.507 34 K N 0.069 120.294 120.400 -0.291 0.000 2.063 34 K HA -0.194 4.126 4.320 0.001 0.000 0.208 34 K C 2.345 178.655 176.600 -0.484 0.000 1.048 34 K CA 1.236 57.265 56.287 -0.429 0.000 0.928 34 K CB -0.473 31.873 32.500 -0.258 0.000 0.713 34 K HN 0.445 nan 8.250 nan 0.000 0.442 35 A N 1.478 124.178 122.820 -0.200 0.000 1.933 35 A HA -0.121 4.199 4.320 0.001 0.000 0.218 35 A C 2.160 179.700 177.584 -0.073 0.000 1.175 35 A CA 1.189 53.210 52.037 -0.027 0.000 0.628 35 A CB -0.570 18.452 19.000 0.037 0.000 0.814 35 A HN 0.151 nan 8.150 nan 0.000 0.444 36 L N -0.806 120.311 121.223 -0.178 0.000 2.083 36 L HA -0.180 4.160 4.340 0.001 0.000 0.209 36 L C 3.069 179.795 176.870 -0.239 0.000 1.083 36 L CA 1.042 55.779 54.840 -0.173 0.000 0.752 36 L CB -0.459 41.500 42.059 -0.166 0.000 0.899 36 L HN 0.431 nan 8.230 nan 0.000 0.433 37 A N -0.781 121.788 122.820 -0.419 0.000 1.873 37 A HA -0.221 4.100 4.320 0.001 0.000 0.215 37 A C 2.073 179.640 177.584 -0.029 0.000 1.186 37 A CA 1.390 53.248 52.037 -0.300 0.000 0.616 37 A CB -0.809 17.935 19.000 -0.426 0.000 0.823 37 A HN 0.328 nan 8.150 nan 0.000 0.442 38 Y N 0.025 120.314 120.300 -0.019 0.000 2.181 38 Y HA -0.234 4.317 4.550 0.001 0.000 0.288 38 Y C 2.649 178.548 175.900 -0.002 0.000 1.146 38 Y CA 1.195 59.313 58.100 0.030 0.000 1.164 38 Y CB -1.037 37.426 38.460 0.004 0.000 0.982 38 Y HN 0.576 nan 8.280 nan 0.000 0.515 39 Q N 0.022 119.889 119.800 0.112 0.000 2.061 39 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 39 Q C 2.390 178.375 176.000 -0.025 0.000 0.984 39 Q CA 1.914 57.738 55.803 0.035 0.000 0.846 39 Q CB -0.278 28.465 28.738 0.009 0.000 0.902 39 Q HN 0.418 nan 8.270 nan 0.000 0.421 40 A N -0.202 122.557 122.820 -0.101 0.000 1.877 40 A HA -0.194 4.126 4.320 0.001 0.000 0.216 40 A C 1.756 179.141 177.584 -0.332 0.000 1.186 40 A CA 1.528 53.420 52.037 -0.242 0.000 0.620 40 A CB -1.049 17.718 19.000 -0.389 0.000 0.822 40 A HN 0.591 nan 8.150 nan 0.000 0.443 41 Y N 0.630 120.875 120.300 -0.091 0.000 2.373 41 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 41 Y C 2.398 178.220 175.900 -0.131 0.000 1.129 41 Y CA 1.140 59.127 58.100 -0.189 0.000 1.226 41 Y CB -0.343 38.086 38.460 -0.051 0.000 1.000 41 Y HN 0.321 nan 8.280 nan 0.000 0.549 42 N N 0.030 118.773 118.700 0.072 0.000 2.084 42 N HA -0.149 4.591 4.740 0.001 0.000 0.190 42 N C 2.068 177.577 175.510 -0.002 0.000 1.030 42 N CA 1.416 54.483 53.050 0.028 0.000 0.849 42 N CB -0.705 37.795 38.487 0.022 0.000 1.012 42 N HN 0.348 nan 8.380 nan 0.000 0.423 43 A N 0.928 123.733 122.820 -0.024 0.000 1.933 43 A HA 0.040 4.361 4.320 0.001 0.000 0.218 43 A C 2.349 179.923 177.584 -0.017 0.000 1.175 43 A CA 1.884 53.911 52.037 -0.016 0.000 0.628 43 A CB -0.830 18.156 19.000 -0.023 0.000 0.814 43 A HN 0.315 nan 8.150 nan 0.000 0.444 44 A N -0.194 122.556 122.820 -0.117 0.000 1.902 44 A HA -0.188 4.133 4.320 0.001 0.000 0.217 44 A C 2.138 179.814 177.584 0.153 0.000 1.181 44 A CA 2.027 53.969 52.037 -0.159 0.000 0.623 44 A CB -0.461 18.080 19.000 -0.765 0.000 0.818 44 A HN 0.557 nan 8.150 nan 0.000 0.443 45 K N -0.300 120.211 120.400 0.186 0.000 2.057 45 K HA -0.095 4.226 4.320 0.001 0.000 0.207 45 K C 1.833 178.554 176.600 0.203 0.000 1.049 45 K CA 1.566 58.046 56.287 0.323 0.000 0.931 45 K CB -0.275 32.270 32.500 0.075 0.000 0.714 45 K HN 0.234 nan 8.250 nan 0.000 0.440 46 V N 1.329 121.290 119.914 0.078 0.000 2.287 46 V HA -0.277 3.843 4.120 0.001 0.000 0.248 46 V C 2.445 178.570 176.094 0.051 0.000 1.053 46 V CA 2.078 64.375 62.300 -0.005 0.000 1.027 46 V CB -0.751 31.084 31.823 0.019 0.000 0.646 46 V HN 0.507 nan 8.190 nan 0.000 0.447 47 A N -0.597 122.316 122.820 0.155 0.000 1.902 47 A HA -0.241 4.080 4.320 0.001 0.000 0.217 47 A C 2.117 179.834 177.584 0.221 0.000 1.181 47 A CA 2.041 54.191 52.037 0.189 0.000 0.623 47 A CB -0.719 18.373 19.000 0.152 0.000 0.818 47 A HN 0.537 nan 8.150 nan 0.000 0.443 48 F N 1.262 121.322 119.950 0.182 0.000 2.102 48 F HA -0.184 4.345 4.527 0.004 0.000 0.298 48 F C 1.739 177.623 175.800 0.139 0.000 1.105 48 F CA 2.136 60.255 58.000 0.200 0.000 1.239 48 F CB -0.200 38.987 39.000 0.312 0.000 0.991 48 F HN 0.227 nan 8.300 nan 0.000 0.474 49 D N -0.997 119.471 120.400 0.113 0.000 2.178 49 D HA -0.172 4.469 4.640 0.001 0.000 0.201 49 D C 2.089 178.314 176.300 -0.125 0.000 0.980 49 D CA 1.271 55.242 54.000 -0.049 0.000 0.842 49 D CB -0.476 40.307 40.800 -0.027 0.000 0.948 49 D HN 0.413 nan 8.370 nan 0.000 0.472 50 H N 0.147 119.202 119.070 -0.026 0.000 2.502 50 H HA 0.271 4.825 4.556 -0.003 0.000 0.283 50 H C 0.587 175.869 175.328 -0.078 0.000 1.015 50 H CA 0.258 56.283 56.048 -0.040 0.000 1.298 50 H CB -0.198 29.555 29.762 -0.015 0.000 1.411 50 H HN -0.010 nan 8.280 nan 0.000 0.556 51 A N 1.467 124.281 122.820 -0.009 0.000 2.477 51 A HA 0.283 4.604 4.320 0.001 0.000 0.246 51 A C 0.282 177.813 177.584 -0.088 0.000 1.078 51 A CA -0.127 51.876 52.037 -0.057 0.000 0.770 51 A CB 0.236 19.179 19.000 -0.096 0.000 1.011 51 A HN 0.147 nan 8.150 nan 0.000 0.494 52 K N 0.890 121.259 120.400 -0.051 0.000 2.316 52 K HA 0.662 4.983 4.320 0.001 0.000 0.251 52 K C -0.286 176.294 176.600 -0.034 0.000 0.934 52 K CA -0.169 56.090 56.287 -0.047 0.000 0.802 52 K CB 1.591 34.072 32.500 -0.032 0.000 1.171 52 K HN 1.376 nan 8.250 nan 0.000 0.426 53 V N -1.359 118.537 119.914 -0.029 0.000 3.103 53 V HA 0.935 5.056 4.120 0.001 0.000 0.318 53 V C 0.288 176.375 176.094 -0.012 0.000 1.114 53 V CA -1.285 61.008 62.300 -0.013 0.000 1.020 53 V CB 1.572 33.394 31.823 -0.001 0.000 1.085 53 V HN 1.035 nan 8.190 nan 0.000 0.446 54 A N 1.055 123.871 122.820 -0.006 0.000 2.483 54 A HA 0.561 4.882 4.320 0.001 0.000 0.238 54 A C 0.847 178.423 177.584 -0.012 0.000 1.070 54 A CA 0.418 52.450 52.037 -0.007 0.000 0.770 54 A CB -0.425 18.574 19.000 -0.002 0.000 1.008 54 A HN 1.988 nan 8.150 nan 0.000 0.497 55 K N 0.723 121.116 120.400 -0.013 0.000 2.511 55 K HA 0.434 4.755 4.320 0.001 0.000 0.280 55 K C 1.553 178.142 176.600 -0.019 0.000 1.008 55 K CA 0.820 57.098 56.287 -0.016 0.000 1.050 55 K CB -0.872 31.620 32.500 -0.013 0.000 0.889 55 K HN 2.633 nan 8.250 nan 0.000 0.484 56 G N 0.647 109.432 108.800 -0.025 0.000 2.199 56 G HA2 -0.192 3.768 3.960 0.001 0.000 0.254 56 G HA3 -0.192 3.768 3.960 0.001 0.000 0.254 56 G C 0.317 175.188 174.900 -0.049 0.000 0.982 56 G CA 0.450 45.530 45.100 -0.033 0.000 0.632 56 G HN 0.717 nan 8.290 nan 0.000 0.529 57 K N 0.852 121.226 120.400 -0.043 0.000 2.098 57 K HA 0.506 4.826 4.320 0.001 0.000 0.261 57 K C 0.465 177.023 176.600 -0.070 0.000 0.987 57 K CA -0.354 55.900 56.287 -0.056 0.000 0.916 57 K CB 1.214 33.704 32.500 -0.016 0.000 1.039 57 K HN 0.321 nan 8.250 nan 0.000 0.455 58 K N 1.805 122.123 120.400 -0.137 0.000 2.110 58 K HA 0.241 4.561 4.320 0.001 0.000 0.263 58 K C -0.197 176.474 176.600 0.120 0.000 0.975 58 K CA -0.593 55.637 56.287 -0.095 0.000 0.895 58 K CB 1.170 33.444 32.500 -0.377 0.000 1.060 58 K HN 0.238 nan 8.250 nan 0.000 0.448 59 K N 1.474 121.982 120.400 0.179 0.000 2.312 59 K HA 0.257 4.577 4.320 0.001 0.000 0.287 59 K C -0.574 176.243 176.600 0.361 0.000 1.062 59 K CA -0.305 56.118 56.287 0.226 0.000 0.934 59 K CB 1.174 33.766 32.500 0.153 0.000 1.027 59 K HN 0.588 nan 8.250 nan 0.000 0.478 60 A N 2.797 125.806 122.820 0.315 0.000 2.355 60 A HA 0.597 4.918 4.320 0.001 0.000 0.324 60 A C -0.805 176.845 177.584 0.110 0.000 1.117 60 A CA -0.729 51.429 52.037 0.201 0.000 0.785 60 A CB 1.282 20.392 19.000 0.183 0.000 1.254 60 A HN 0.441 nan 8.150 nan 0.000 0.453 61 V N 2.108 122.041 119.914 0.032 0.000 2.495 61 V HA 0.398 4.519 4.120 0.001 0.000 0.298 61 V C -0.330 175.736 176.094 -0.047 0.000 1.031 61 V CA -0.524 61.791 62.300 0.024 0.000 0.871 61 V CB 1.659 33.531 31.823 0.081 0.000 0.988 61 V HN 0.654 nan 8.190 nan 0.000 0.432 62 V N 4.269 124.107 119.914 -0.126 0.000 2.407 62 V HA 0.770 4.890 4.120 0.001 0.000 0.278 62 V C 0.393 176.550 176.094 0.104 0.000 1.037 62 V CA -0.240 62.016 62.300 -0.074 0.000 0.900 62 V CB 1.477 33.122 31.823 -0.297 0.000 0.983 62 V HN 0.998 nan 8.190 nan 0.000 0.459 63 A N 3.573 126.491 122.820 0.163 0.000 2.343 63 A HA 0.639 4.959 4.320 0.001 0.000 0.316 63 A C -0.537 177.231 177.584 0.308 0.000 1.104 63 A CA -0.644 51.561 52.037 0.280 0.000 0.768 63 A CB 1.192 20.399 19.000 0.345 0.000 1.213 63 A HN 0.827 nan 8.150 nan 0.000 0.456 64 D N 1.470 122.044 120.400 0.291 0.000 2.368 64 D HA 0.302 4.943 4.640 0.001 0.000 0.240 64 D C 0.865 177.332 176.300 0.279 0.000 1.169 64 D CA 0.009 54.166 54.000 0.263 0.000 0.906 64 D CB 0.533 41.447 40.800 0.190 0.000 1.187 64 D HN 0.358 nan 8.370 nan 0.000 0.435 65 L N 0.642 122.019 121.223 0.256 0.000 2.296 65 L HA 0.153 4.493 4.340 0.001 0.000 0.193 65 L C 0.408 177.433 176.870 0.258 0.000 1.123 65 L CA 0.004 54.980 54.840 0.228 0.000 0.805 65 L CB -0.210 41.966 42.059 0.196 0.000 1.004 65 L HN 0.387 nan 8.230 nan 0.000 0.478 66 D N 1.657 122.229 120.400 0.286 0.000 2.401 66 D HA 0.068 4.708 4.640 0.001 0.000 0.254 66 D C 0.188 176.684 176.300 0.327 0.000 1.192 66 D CA 0.549 54.763 54.000 0.356 0.000 0.885 66 D CB 1.315 42.354 40.800 0.399 0.000 1.147 66 D HN 0.149 nan 8.370 nan 0.000 0.478 67 E N 0.273 120.675 120.200 0.337 0.000 3.496 67 E HA -0.185 4.165 4.350 0.001 0.000 0.300 67 E C 0.609 177.361 176.600 0.253 0.000 0.877 67 E CA 1.355 57.924 56.400 0.282 0.000 1.050 67 E CB -1.424 28.401 29.700 0.207 0.000 1.532 67 E HN 0.501 nan 8.360 nan 0.000 0.447 68 T N -2.143 112.576 114.554 0.275 0.000 3.221 68 T HA 0.295 4.645 4.350 0.001 0.000 0.250 68 T C 1.523 176.466 174.700 0.404 0.000 0.988 68 T CA 0.704 62.981 62.100 0.295 0.000 1.163 68 T CB 0.099 69.124 68.868 0.261 0.000 1.098 68 T HN 0.059 nan 8.240 nan 0.000 0.422 69 M N 0.288 120.108 119.600 0.367 0.000 2.653 69 M HA 0.392 4.873 4.480 0.001 0.000 0.259 69 M C -0.276 176.239 176.300 0.360 0.000 1.244 69 M CA 0.474 56.008 55.300 0.390 0.000 1.163 69 M CB 0.688 33.470 32.600 0.304 0.000 1.309 69 M HN 0.046 nan 8.290 nan 0.000 0.509 70 L N 1.000 122.395 121.223 0.287 0.000 2.317 70 L HA 0.351 4.691 4.340 0.001 0.000 0.281 70 L C -0.716 176.345 176.870 0.319 0.000 1.024 70 L CA -0.753 54.257 54.840 0.284 0.000 0.810 70 L CB 1.339 43.536 42.059 0.231 0.000 1.240 70 L HN -0.053 nan 8.230 nan 0.000 0.427 71 D N 2.252 122.836 120.400 0.308 0.000 2.373 71 D HA 0.155 4.796 4.640 0.001 0.000 0.227 71 D C -0.088 176.425 176.300 0.355 0.000 1.091 71 D CA -0.273 53.901 54.000 0.290 0.000 0.840 71 D CB 0.781 41.714 40.800 0.222 0.000 1.060 71 D HN 0.351 nan 8.370 nan 0.000 0.502 72 N N 2.198 121.126 118.700 0.380 0.000 2.238 72 N HA -0.052 4.689 4.740 0.001 0.000 0.222 72 N C 1.367 176.934 175.510 0.096 0.000 1.133 72 N CA 0.049 53.330 53.050 0.385 0.000 0.854 72 N CB 0.661 39.484 38.487 0.560 0.000 1.041 72 N HN 0.470 nan 8.380 nan 0.000 0.510 73 S N 1.481 117.248 115.700 0.111 0.000 2.402 73 S HA -0.048 4.422 4.470 0.001 0.000 0.233 73 S C -0.815 173.753 174.600 -0.054 0.000 1.030 73 S CA 0.809 59.032 58.200 0.038 0.000 1.003 73 S CB -1.063 62.141 63.200 0.007 0.000 0.813 73 S HN 0.112 nan 8.310 nan 0.000 0.477 74 P HA -0.063 nan 4.420 nan 0.000 0.220 74 P C 1.259 178.366 177.300 -0.322 0.000 1.148 74 P CA 0.900 63.908 63.100 -0.153 0.000 0.803 74 P CB -0.223 31.466 31.700 -0.018 0.000 0.782 75 Y N 1.050 120.829 120.300 -0.869 0.000 2.145 75 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 75 Y C 2.329 178.178 175.900 -0.085 0.000 1.145 75 Y CA 1.678 59.381 58.100 -0.663 0.000 1.148 75 Y CB -1.038 36.788 38.460 -1.058 0.000 0.981 75 Y HN -0.109 nan 8.280 nan 0.000 0.507 76 A N 0.335 123.058 122.820 -0.162 0.000 1.940 76 A HA -0.118 4.203 4.320 0.001 0.000 0.219 76 A C 2.484 180.014 177.584 -0.090 0.000 1.176 76 A CA 1.769 53.743 52.037 -0.105 0.000 0.631 76 A CB -1.743 17.295 19.000 0.063 0.000 0.814 76 A HN 0.621 nan 8.150 nan 0.000 0.446 77 G N -1.649 107.121 108.800 -0.051 0.000 2.418 77 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 77 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 77 G C 1.402 176.301 174.900 -0.003 0.000 1.158 77 G CA 1.072 46.163 45.100 -0.015 0.000 0.771 77 G HN 0.731 nan 8.290 nan 0.000 0.545 78 W N 1.309 122.489 121.300 -0.200 0.000 2.358 78 W HA -0.091 4.570 4.660 0.001 0.000 0.303 78 W C 2.780 179.171 176.519 -0.213 0.000 1.208 78 W CA 1.697 58.934 57.345 -0.179 0.000 1.274 78 W CB -0.042 29.315 29.460 -0.172 0.000 1.138 78 W HN 0.281 nan 8.180 nan 0.000 0.515 79 Q N -0.309 119.370 119.800 -0.202 0.000 2.050 79 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 79 Q C 2.155 177.983 176.000 -0.287 0.000 0.980 79 Q CA 2.246 57.845 55.803 -0.340 0.000 0.840 79 Q CB -0.738 27.861 28.738 -0.231 0.000 0.898 79 Q HN 0.230 nan 8.270 nan 0.000 0.424 80 V N 1.109 120.917 119.914 -0.177 0.000 2.295 80 V HA -0.285 3.836 4.120 0.001 0.000 0.246 80 V C 2.114 178.112 176.094 -0.161 0.000 1.049 80 V CA 1.907 64.133 62.300 -0.124 0.000 1.024 80 V CB -0.496 31.289 31.823 -0.062 0.000 0.648 80 V HN 0.394 nan 8.190 nan 0.000 0.447 81 Q N -0.318 119.367 119.800 -0.192 0.000 2.230 81 Q HA -0.072 4.268 4.340 0.001 0.000 0.202 81 Q C 1.363 177.205 176.000 -0.263 0.000 0.963 81 Q CA 0.984 56.676 55.803 -0.183 0.000 0.866 81 Q CB -0.054 28.603 28.738 -0.136 0.000 0.931 81 Q HN 0.648 nan 8.270 nan 0.000 0.452 82 N N 0.410 118.849 118.700 -0.436 0.000 2.187 82 N HA 0.042 4.782 4.740 0.001 0.000 0.212 82 N C -0.668 174.618 175.510 -0.373 0.000 1.152 82 N CA 0.022 52.783 53.050 -0.483 0.000 0.872 82 N CB 0.709 38.672 38.487 -0.873 0.000 1.025 82 N HN 0.116 nan 8.380 nan 0.000 0.514 83 N N 1.513 120.042 118.700 -0.284 0.000 2.725 83 N HA -0.152 4.588 4.740 0.001 0.000 0.251 83 N C -0.938 174.456 175.510 -0.193 0.000 1.031 83 N CA 0.964 53.901 53.050 -0.188 0.000 0.720 83 N CB -0.808 37.601 38.487 -0.131 0.000 0.930 83 N HN 0.265 nan 8.380 nan 0.000 0.543 84 K N 0.737 120.980 120.400 -0.261 0.000 2.367 84 K HA 0.368 4.689 4.320 0.001 0.000 0.263 84 K C -2.156 174.409 176.600 -0.059 0.000 1.000 84 K CA -1.454 54.712 56.287 -0.201 0.000 0.891 84 K CB 2.136 34.393 32.500 -0.405 0.000 1.117 84 K HN 0.072 nan 8.250 nan 0.000 0.443 85 P HA 0.031 nan 4.420 nan 0.000 0.272 85 P C -0.037 177.367 177.300 0.174 0.000 1.240 85 P CA -0.502 62.655 63.100 0.095 0.000 0.791 85 P CB 0.471 32.220 31.700 0.081 0.000 0.978 86 F N 1.553 121.573 119.950 0.116 0.000 2.607 86 F HA 0.106 4.634 4.527 0.001 0.000 0.374 86 F C 0.383 176.266 175.800 0.138 0.000 1.104 86 F CA 0.973 59.073 58.000 0.168 0.000 1.296 86 F CB 0.036 39.071 39.000 0.058 0.000 1.085 86 F HN 0.172 nan 8.300 nan 0.000 0.584 87 D N 4.058 124.032 120.400 -0.710 0.000 2.855 87 D HA 0.222 4.862 4.640 0.001 0.000 0.241 87 D C 0.833 176.685 176.300 -0.748 0.000 1.277 87 D CA -0.009 53.707 54.000 -0.473 0.000 0.918 87 D CB 1.802 42.533 40.800 -0.115 0.000 1.462 87 D HN 0.707 nan 8.370 nan 0.000 0.559 88 G N 3.068 111.586 108.800 -0.470 0.000 2.485 88 G HA2 -0.272 3.689 3.960 0.001 0.000 0.221 88 G HA3 -0.272 3.689 3.960 0.001 0.000 0.221 88 G C 1.292 176.152 174.900 -0.066 0.000 1.115 88 G CA 0.773 45.761 45.100 -0.188 0.000 0.751 88 G HN 0.489 nan 8.290 nan 0.000 0.567 89 K N 0.228 120.582 120.400 -0.076 0.000 2.103 89 K HA -0.030 4.291 4.320 0.001 0.000 0.204 89 K C 1.974 178.546 176.600 -0.046 0.000 1.052 89 K CA 1.143 57.408 56.287 -0.035 0.000 0.945 89 K CB -0.050 32.439 32.500 -0.018 0.000 0.722 89 K HN 0.162 nan 8.250 nan 0.000 0.443 90 D N 0.380 120.750 120.400 -0.050 0.000 2.117 90 D HA -0.190 4.451 4.640 0.001 0.000 0.198 90 D C 1.522 177.761 176.300 -0.102 0.000 0.982 90 D CA 0.644 54.617 54.000 -0.046 0.000 0.828 90 D CB -0.239 40.636 40.800 0.124 0.000 0.967 90 D HN 0.348 nan 8.370 nan 0.000 0.464 91 W N 2.061 123.139 121.300 -0.371 0.000 2.338 91 W HA -0.218 4.442 4.660 0.001 0.000 0.304 91 W C 1.607 178.031 176.519 -0.159 0.000 1.212 91 W CA 1.641 58.745 57.345 -0.403 0.000 1.264 91 W CB -0.292 28.961 29.460 -0.345 0.000 1.142 91 W HN -0.054 nan 8.180 nan 0.000 0.512 92 T N 1.140 115.631 114.554 -0.105 0.000 2.788 92 T HA -0.200 4.151 4.350 0.001 0.000 0.268 92 T C 1.832 176.380 174.700 -0.253 0.000 1.044 92 T CA 1.776 63.770 62.100 -0.176 0.000 1.139 92 T CB -0.315 68.519 68.868 -0.057 0.000 0.867 92 T HN 0.207 nan 8.240 nan 0.000 0.454 93 R N -0.041 120.338 120.500 -0.202 0.000 2.075 93 R HA -0.056 4.284 4.340 0.001 0.000 0.232 93 R C 2.421 178.568 176.300 -0.256 0.000 1.126 93 R CA 1.319 57.297 56.100 -0.204 0.000 0.963 93 R CB -0.383 29.819 30.300 -0.163 0.000 0.858 93 R HN 0.578 nan 8.270 nan 0.000 0.435 94 W N 1.558 122.571 121.300 -0.479 0.000 2.335 94 W HA -0.222 4.438 4.660 0.001 0.000 0.311 94 W C 1.477 177.671 176.519 -0.542 0.000 1.213 94 W CA 1.395 58.428 57.345 -0.519 0.000 1.274 94 W CB -0.319 28.759 29.460 -0.638 0.000 1.148 94 W HN -0.128 nan 8.180 nan 0.000 0.498 95 V N 1.468 120.811 119.914 -0.951 0.000 2.332 95 V HA -0.324 3.796 4.120 0.001 0.000 0.248 95 V C 2.103 177.816 176.094 -0.635 0.000 1.055 95 V CA 2.597 64.354 62.300 -0.904 0.000 1.038 95 V CB -1.214 30.214 31.823 -0.658 0.000 0.651 95 V HN 0.081 nan 8.190 nan 0.000 0.450 96 D N 0.025 120.148 120.400 -0.462 0.000 2.264 96 D HA -0.079 4.561 4.640 0.001 0.000 0.208 96 D C 2.026 178.125 176.300 -0.335 0.000 0.966 96 D CA 1.129 54.932 54.000 -0.330 0.000 0.864 96 D CB -0.062 40.596 40.800 -0.237 0.000 0.933 96 D HN 0.399 nan 8.370 nan 0.000 0.499 97 A N 0.158 122.726 122.820 -0.420 0.000 2.121 97 A HA -0.026 4.294 4.320 0.001 0.000 0.218 97 A C 0.957 178.304 177.584 -0.394 0.000 1.154 97 A CA 0.696 52.515 52.037 -0.363 0.000 0.679 97 A CB -0.348 18.448 19.000 -0.339 0.000 0.795 97 A HN 0.311 nan 8.150 nan 0.000 0.458 98 R N -1.515 118.678 120.500 -0.511 0.000 3.267 98 R HA -0.188 4.153 4.340 0.001 0.000 0.254 98 R C -0.292 175.794 176.300 -0.357 0.000 0.993 98 R CA 1.017 56.877 56.100 -0.400 0.000 0.670 98 R CB -2.129 28.019 30.300 -0.254 0.000 1.125 98 R HN 0.773 nan 8.270 nan 0.000 0.434 99 Q N -0.970 118.504 119.800 -0.542 0.000 2.112 99 Q HA 0.177 4.517 4.340 0.001 0.000 0.222 99 Q C -0.409 175.482 176.000 -0.181 0.000 0.798 99 Q CA -0.231 55.387 55.803 -0.310 0.000 1.060 99 Q CB 1.335 29.959 28.738 -0.191 0.000 1.184 99 Q HN 0.241 nan 8.270 nan 0.000 0.475 100 S N 1.390 116.926 115.700 -0.273 0.000 2.568 100 S HA 0.209 4.680 4.470 0.001 0.000 0.282 100 S C 0.277 174.955 174.600 0.129 0.000 1.338 100 S CA 0.132 58.363 58.200 0.051 0.000 1.045 100 S CB 0.701 63.902 63.200 0.002 0.000 0.873 100 S HN 0.241 nan 8.310 nan 0.000 0.516 101 R N 0.525 121.156 120.500 0.218 0.000 2.797 101 R HA 0.744 5.085 4.340 0.001 0.000 0.251 101 R C -0.473 175.956 176.300 0.214 0.000 1.107 101 R CA -0.871 55.338 56.100 0.181 0.000 1.084 101 R CB 0.945 31.347 30.300 0.170 0.000 1.205 101 R HN 0.641 nan 8.270 nan 0.000 0.515 102 A N 0.922 123.856 122.820 0.189 0.000 2.301 102 A HA 0.431 4.751 4.320 0.001 0.000 0.312 102 A C -0.186 177.516 177.584 0.196 0.000 1.182 102 A CA -0.649 51.524 52.037 0.227 0.000 0.826 102 A CB 0.928 19.999 19.000 0.119 0.000 1.134 102 A HN 0.397 nan 8.150 nan 0.000 0.501 103 V N 3.934 123.998 119.914 0.250 0.000 2.655 103 V HA 0.123 4.243 4.120 0.001 0.000 0.300 103 V C -1.952 174.226 176.094 0.139 0.000 1.044 103 V CA -0.725 61.720 62.300 0.243 0.000 1.095 103 V CB 0.628 32.652 31.823 0.335 0.000 0.952 103 V HN 0.776 nan 8.190 nan 0.000 0.485 104 P HA 0.199 nan 4.420 nan 0.000 0.265 104 P C 0.955 178.298 177.300 0.072 0.000 1.193 104 P CA 1.412 64.491 63.100 -0.036 0.000 0.765 104 P CB 0.529 31.976 31.700 -0.422 0.000 0.823 105 G N 2.562 111.465 108.800 0.171 0.000 2.253 105 G HA2 -0.366 3.595 3.960 0.001 0.000 0.251 105 G HA3 -0.366 3.595 3.960 0.001 0.000 0.251 105 G C 1.214 175.878 174.900 -0.394 0.000 0.998 105 G CA 0.531 45.700 45.100 0.115 0.000 0.621 105 G HN 0.666 nan 8.290 nan 0.000 0.524 106 A N 0.030 122.520 122.820 -0.549 0.000 1.873 106 A HA 0.316 4.636 4.320 0.001 0.000 0.215 106 A C 2.599 180.037 177.584 -0.244 0.000 1.186 106 A CA 2.699 54.314 52.037 -0.703 0.000 0.616 106 A CB -0.577 18.361 19.000 -0.103 0.000 0.823 106 A HN 1.088 nan 8.150 nan 0.000 0.442 107 V N 0.134 119.834 119.914 -0.357 0.000 2.295 107 V HA -0.280 3.840 4.120 0.001 0.000 0.246 107 V C 2.420 178.381 176.094 -0.222 0.000 1.049 107 V CA 2.350 64.316 62.300 -0.558 0.000 1.024 107 V CB -0.911 30.472 31.823 -0.733 0.000 0.648 107 V HN 0.636 nan 8.190 nan 0.000 0.447 108 E N -0.572 119.545 120.200 -0.140 0.000 2.051 108 E HA -0.248 4.103 4.350 0.001 0.000 0.192 108 E C 2.028 178.647 176.600 0.032 0.000 0.991 108 E CA 1.712 58.087 56.400 -0.042 0.000 0.799 108 E CB -0.262 29.425 29.700 -0.022 0.000 0.748 108 E HN 0.613 nan 8.360 nan 0.000 0.449 109 F N 2.176 122.059 119.950 -0.112 0.000 2.102 109 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 109 F C 2.038 177.851 175.800 0.022 0.000 1.105 109 F CA 1.922 59.908 58.000 -0.024 0.000 1.239 109 F CB -0.477 38.521 39.000 -0.005 0.000 0.991 109 F HN -0.078 nan 8.300 nan 0.000 0.474 110 N N 0.302 118.951 118.700 -0.085 0.000 2.036 110 N HA -0.263 4.478 4.740 0.001 0.000 0.195 110 N C 1.492 176.906 175.510 -0.160 0.000 1.037 110 N CA 2.142 55.134 53.050 -0.098 0.000 0.855 110 N CB -0.349 38.310 38.487 0.288 0.000 1.033 110 N HN 0.233 nan 8.380 nan 0.000 0.423 111 N N -0.999 117.658 118.700 -0.071 0.000 2.270 111 N HA -0.127 4.614 4.740 0.001 0.000 0.181 111 N C 1.265 176.742 175.510 -0.056 0.000 1.016 111 N CA 0.618 53.637 53.050 -0.051 0.000 0.870 111 N CB -0.549 37.924 38.487 -0.023 0.000 0.979 111 N HN 0.430 nan 8.380 nan 0.000 0.431 112 Y N 1.545 121.743 120.300 -0.171 0.000 2.114 112 Y HA -0.170 4.379 4.550 -0.001 0.000 0.284 112 Y C 2.137 177.908 175.900 -0.215 0.000 1.143 112 Y CA 1.249 59.270 58.100 -0.133 0.000 1.135 112 Y CB -0.452 37.883 38.460 -0.209 0.000 0.980 112 Y HN -0.188 nan 8.280 nan 0.000 0.499 113 V N 1.210 120.767 119.914 -0.594 0.000 2.282 113 V HA -0.372 3.748 4.120 0.001 0.000 0.249 113 V C 2.001 177.790 176.094 -0.510 0.000 1.057 113 V CA 2.337 64.059 62.300 -0.963 0.000 1.032 113 V CB -0.776 30.348 31.823 -1.164 0.000 0.645 113 V HN 0.480 nan 8.190 nan 0.000 0.447 114 N N 0.472 118.962 118.700 -0.350 0.000 2.453 114 N HA -0.084 4.656 4.740 0.001 0.000 0.183 114 N C 1.789 177.192 175.510 -0.178 0.000 1.041 114 N CA 1.495 54.411 53.050 -0.224 0.000 0.900 114 N CB -0.155 38.228 38.487 -0.173 0.000 0.961 114 N HN 0.682 nan 8.380 nan 0.000 0.443 115 S N -1.471 114.109 115.700 -0.199 0.000 2.540 115 S HA 0.129 4.600 4.470 0.001 0.000 0.218 115 S C 0.127 174.385 174.600 -0.570 0.000 0.977 115 S CA -0.218 57.812 58.200 -0.284 0.000 0.918 115 S CB -0.161 62.898 63.200 -0.235 0.000 0.806 115 S HN 0.234 nan 8.310 nan 0.000 0.496 116 H N 1.512 120.406 119.070 -0.293 0.000 2.551 116 H HA 0.464 5.020 4.556 0.000 0.000 0.238 116 H C 0.107 175.459 175.328 0.040 0.000 1.345 116 H CA -0.566 55.366 56.048 -0.194 0.000 1.105 116 H CB -0.165 29.333 29.762 -0.441 0.000 1.805 116 H HN 0.279 nan 8.280 nan 0.000 0.553 117 N N 0.005 118.730 118.700 0.042 0.000 2.776 117 N HA -0.140 4.601 4.740 0.001 0.000 0.250 117 N C -0.064 175.562 175.510 0.194 0.000 1.112 117 N CA 1.101 54.200 53.050 0.082 0.000 0.733 117 N CB -0.799 37.721 38.487 0.055 0.000 1.097 117 N HN 0.727 nan 8.380 nan 0.000 0.558 118 G N -0.678 108.254 108.800 0.220 0.000 2.714 118 G HA2 0.659 4.620 3.960 0.001 0.000 0.292 118 G HA3 0.659 4.620 3.960 0.001 0.000 0.292 118 G C -1.244 173.657 174.900 0.002 0.000 1.308 118 G CA -0.492 44.752 45.100 0.240 0.000 0.964 118 G HN 0.284 nan 8.290 nan 0.000 0.484 119 K N -0.014 120.347 120.400 -0.065 0.000 2.507 119 K HA 0.527 4.848 4.320 0.001 0.000 0.251 119 K C -0.968 175.303 176.600 -0.547 0.000 0.943 119 K CA -0.535 55.537 56.287 -0.357 0.000 0.794 119 K CB 1.842 34.077 32.500 -0.441 0.000 1.188 119 K HN 0.321 nan 8.250 nan 0.000 0.428 120 V N 5.422 124.965 119.914 -0.618 0.000 2.461 120 V HA 0.443 4.564 4.120 0.001 0.000 0.275 120 V C -0.432 175.006 176.094 -1.093 0.000 1.047 120 V CA -0.270 61.641 62.300 -0.648 0.000 0.955 120 V CB 0.080 31.614 31.823 -0.482 0.000 0.988 120 V HN 0.559 nan 8.190 nan 0.000 0.471 121 F N 3.833 123.427 119.950 -0.594 0.000 2.436 121 F HA 0.541 5.069 4.527 0.001 0.000 0.340 121 F C -0.129 175.350 175.800 -0.536 0.000 1.113 121 F CA -0.806 56.851 58.000 -0.572 0.000 1.022 121 F CB 1.308 40.151 39.000 -0.262 0.000 1.128 121 F HN 0.390 nan 8.300 nan 0.000 0.466 122 Y N 2.538 122.875 120.300 0.062 0.000 2.454 122 Y HA 0.498 5.048 4.550 0.001 0.000 0.345 122 Y C -0.285 175.757 175.900 0.238 0.000 0.970 122 Y CA -0.988 57.131 58.100 0.033 0.000 1.204 122 Y CB 0.669 38.967 38.460 -0.270 0.000 1.122 122 Y HN 0.164 nan 8.280 nan 0.000 0.514 123 V N 3.692 123.828 119.914 0.371 0.000 2.328 123 V HA 0.461 4.582 4.120 0.001 0.000 0.278 123 V C 0.003 176.280 176.094 0.304 0.000 1.021 123 V CA -0.308 62.209 62.300 0.361 0.000 0.838 123 V CB 1.305 33.373 31.823 0.408 0.000 0.999 123 V HN 0.828 nan 8.190 nan 0.000 0.447 124 T N 2.900 117.618 114.554 0.274 0.000 2.916 124 T HA 0.360 4.710 4.350 0.001 0.000 0.305 124 T C 0.218 175.022 174.700 0.174 0.000 1.119 124 T CA -0.603 61.637 62.100 0.233 0.000 1.008 124 T CB 1.664 70.701 68.868 0.282 0.000 1.129 124 T HN 0.478 nan 8.240 nan 0.000 0.480 125 N N 2.132 120.911 118.700 0.131 0.000 2.314 125 N HA 0.173 4.913 4.740 0.001 0.000 0.200 125 N C 0.414 175.994 175.510 0.117 0.000 1.135 125 N CA -0.053 53.048 53.050 0.085 0.000 0.835 125 N CB 0.063 38.562 38.487 0.020 0.000 0.989 125 N HN 0.473 nan 8.380 nan 0.000 0.478 126 R N 1.295 121.915 120.500 0.201 0.000 2.698 126 R HA 0.123 4.464 4.340 0.001 0.000 0.266 126 R C 0.807 177.203 176.300 0.160 0.000 1.026 126 R CA 0.431 56.687 56.100 0.260 0.000 1.102 126 R CB 0.205 30.656 30.300 0.252 0.000 0.978 126 R HN 0.060 nan 8.270 nan 0.000 0.436 127 K N 1.634 122.119 120.400 0.141 0.000 2.258 127 K HA 0.008 4.328 4.320 0.001 0.000 0.284 127 K C 0.427 177.048 176.600 0.036 0.000 1.051 127 K CA -0.048 56.287 56.287 0.081 0.000 0.923 127 K CB 0.822 33.368 32.500 0.076 0.000 1.046 127 K HN 0.814 nan 8.250 nan 0.000 0.474 128 D N 1.157 121.574 120.400 0.029 0.000 2.123 128 D HA -0.207 4.433 4.640 0.001 0.000 0.196 128 D C 1.886 178.171 176.300 -0.024 0.000 0.992 128 D CA 2.757 56.757 54.000 -0.000 0.000 0.833 128 D CB 0.341 41.147 40.800 0.010 0.000 0.954 128 D HN 0.609 nan 8.370 nan 0.000 0.455 129 S N -1.981 113.712 115.700 -0.012 0.000 2.446 129 S HA -0.065 4.405 4.470 0.001 0.000 0.225 129 S C 1.873 176.453 174.600 -0.033 0.000 1.016 129 S CA 1.322 59.509 58.200 -0.022 0.000 0.943 129 S CB -0.187 63.006 63.200 -0.011 0.000 0.786 129 S HN 0.384 nan 8.310 nan 0.000 0.508 130 T N -2.013 112.523 114.554 -0.030 0.000 2.975 130 T HA 0.391 4.741 4.350 0.001 0.000 0.261 130 T C 0.914 175.572 174.700 -0.070 0.000 0.984 130 T CA -0.232 61.842 62.100 -0.044 0.000 0.911 130 T CB 0.063 68.915 68.868 -0.026 0.000 1.127 130 T HN 0.377 nan 8.240 nan 0.000 0.514 131 E N 0.344 120.506 120.200 -0.063 0.000 2.601 131 E HA 0.276 4.627 4.350 0.001 0.000 0.219 131 E C 1.651 178.172 176.600 -0.132 0.000 0.964 131 E CA -0.235 56.108 56.400 -0.094 0.000 1.050 131 E CB 0.565 30.253 29.700 -0.020 0.000 1.068 131 E HN 0.359 nan 8.360 nan 0.000 0.496 132 K N 1.009 121.326 120.400 -0.138 0.000 2.025 132 K HA -0.080 4.240 4.320 0.001 0.000 0.207 132 K C 1.847 178.294 176.600 -0.256 0.000 1.049 132 K CA 1.450 57.608 56.287 -0.216 0.000 0.933 132 K CB 0.103 32.487 32.500 -0.193 0.000 0.714 132 K HN -0.069 nan 8.250 nan 0.000 0.438 133 S N 0.281 115.863 115.700 -0.196 0.000 2.359 133 S HA -0.127 4.343 4.470 0.001 0.000 0.224 133 S C 1.989 176.467 174.600 -0.202 0.000 1.035 133 S CA 1.424 59.514 58.200 -0.185 0.000 1.018 133 S CB -0.611 62.503 63.200 -0.144 0.000 0.876 133 S HN 0.639 nan 8.310 nan 0.000 0.448 134 G N 1.080 109.750 108.800 -0.216 0.000 2.408 134 G HA2 -0.163 3.797 3.960 0.001 0.000 0.217 134 G HA3 -0.163 3.797 3.960 0.001 0.000 0.217 134 G C 1.451 176.202 174.900 -0.248 0.000 1.150 134 G CA 1.418 46.371 45.100 -0.245 0.000 0.776 134 G HN 0.488 nan 8.290 nan 0.000 0.542 135 T N 1.426 115.828 114.554 -0.253 0.000 2.674 135 T HA -0.071 4.280 4.350 0.001 0.000 0.265 135 T C 2.377 176.925 174.700 -0.254 0.000 1.039 135 T CA 1.079 63.036 62.100 -0.238 0.000 1.150 135 T CB -0.168 68.555 68.868 -0.241 0.000 0.864 135 T HN 0.238 nan 8.240 nan 0.000 0.427 136 I N 0.942 121.307 120.570 -0.342 0.000 2.252 136 I HA -0.159 4.012 4.170 0.001 0.000 0.245 136 I C 2.474 178.510 176.117 -0.135 0.000 1.102 136 I CA 1.440 62.570 61.300 -0.284 0.000 1.385 136 I CB -0.382 37.410 38.000 -0.346 0.000 1.064 136 I HN 0.233 nan 8.210 nan 0.000 0.414 137 D N 0.986 121.301 120.400 -0.142 0.000 2.097 137 D HA -0.229 4.412 4.640 0.001 0.000 0.195 137 D C 1.769 178.026 176.300 -0.073 0.000 0.989 137 D CA 1.471 55.412 54.000 -0.098 0.000 0.827 137 D CB 0.079 40.810 40.800 -0.116 0.000 0.966 137 D HN 0.164 nan 8.370 nan 0.000 0.456 138 D N -0.651 119.689 120.400 -0.101 0.000 2.117 138 D HA -0.134 4.507 4.640 0.001 0.000 0.197 138 D C 2.133 178.452 176.300 0.031 0.000 0.987 138 D CA 0.828 54.791 54.000 -0.062 0.000 0.829 138 D CB -0.189 40.545 40.800 -0.109 0.000 0.961 138 D HN 0.355 nan 8.370 nan 0.000 0.460 139 M N 0.156 119.766 119.600 0.017 0.000 2.159 139 M HA -0.133 4.348 4.480 0.001 0.000 0.263 139 M C 2.047 178.488 176.300 0.235 0.000 1.063 139 M CA 1.224 56.602 55.300 0.131 0.000 1.110 139 M CB -0.062 32.456 32.600 -0.138 0.000 1.374 139 M HN -0.084 nan 8.290 nan 0.000 0.411 140 K N -0.046 120.419 120.400 0.108 0.000 2.026 140 K HA -0.192 4.129 4.320 0.001 0.000 0.208 140 K C 2.077 178.722 176.600 0.075 0.000 1.048 140 K CA 1.397 57.739 56.287 0.092 0.000 0.929 140 K CB -0.315 32.210 32.500 0.041 0.000 0.713 140 K HN 0.271 nan 8.250 nan 0.000 0.439 141 R N 1.292 121.821 120.500 0.050 0.000 2.096 141 R HA -0.102 4.238 4.340 0.001 0.000 0.235 141 R C 1.926 178.250 176.300 0.041 0.000 1.127 141 R CA 1.179 57.296 56.100 0.029 0.000 0.968 141 R CB -0.171 30.131 30.300 0.005 0.000 0.861 141 R HN 0.144 nan 8.270 nan 0.000 0.440 142 L N -0.519 120.759 121.223 0.090 0.000 2.552 142 L HA 0.144 4.485 4.340 0.001 0.000 0.227 142 L C 1.240 178.071 176.870 -0.065 0.000 1.146 142 L CA 0.738 55.614 54.840 0.060 0.000 0.858 142 L CB 0.260 42.434 42.059 0.192 0.000 0.969 142 L HN 0.681 nan 8.230 nan 0.000 0.451 143 G N -0.980 107.812 108.800 -0.013 0.000 2.163 143 G HA2 -0.259 3.702 3.960 0.001 0.000 0.213 143 G HA3 -0.259 3.702 3.960 0.001 0.000 0.213 143 G C 0.115 174.958 174.900 -0.094 0.000 0.991 143 G CA -0.682 44.372 45.100 -0.076 0.000 0.653 143 G HN 0.118 nan 8.290 nan 0.000 0.518 144 F N 1.946 121.896 119.950 -0.000 0.000 2.538 144 F HA 0.378 4.905 4.527 0.001 0.000 0.371 144 F C 0.992 176.799 175.800 0.012 0.000 1.087 144 F CA -0.365 57.637 58.000 0.003 0.000 1.250 144 F CB 0.475 39.466 39.000 -0.016 0.000 1.110 144 F HN -0.030 nan 8.300 nan 0.000 0.570 145 N N 1.236 120.040 118.700 0.173 0.000 2.493 145 N HA 0.405 5.145 4.740 0.001 0.000 0.275 145 N C 0.715 176.299 175.510 0.123 0.000 1.186 145 N CA 0.296 53.410 53.050 0.106 0.000 0.978 145 N CB 1.332 39.841 38.487 0.036 0.000 1.184 145 N HN 0.792 nan 8.380 nan 0.000 0.487 146 G N -0.736 108.112 108.800 0.080 0.000 2.182 146 G HA2 -0.222 3.738 3.960 0.001 0.000 0.248 146 G HA3 -0.222 3.738 3.960 0.001 0.000 0.248 146 G C 0.231 175.208 174.900 0.129 0.000 1.042 146 G CA 0.414 45.546 45.100 0.053 0.000 0.775 146 G HN 0.695 nan 8.290 nan 0.000 0.501 147 V N -1.629 118.392 119.914 0.179 0.000 3.063 147 V HA 0.503 4.624 4.120 0.001 0.000 0.379 147 V C 0.995 177.308 176.094 0.364 0.000 1.310 147 V CA -0.076 62.408 62.300 0.307 0.000 1.333 147 V CB 0.086 32.071 31.823 0.270 0.000 1.331 147 V HN 0.608 nan 8.190 nan 0.000 0.527 148 E N 0.197 120.537 120.200 0.234 0.000 2.422 148 E HA 0.035 4.385 4.350 0.001 0.000 0.260 148 E C 0.422 177.209 176.600 0.310 0.000 1.108 148 E CA 0.062 56.580 56.400 0.197 0.000 0.943 148 E CB 1.096 30.867 29.700 0.118 0.000 0.961 148 E HN 0.572 nan 8.360 nan 0.000 0.443 149 E N 0.971 121.295 120.200 0.207 0.000 2.160 149 E HA -0.174 4.177 4.350 0.001 0.000 0.195 149 E C 1.780 178.534 176.600 0.256 0.000 0.991 149 E CA 1.741 58.269 56.400 0.213 0.000 0.810 149 E CB -0.058 29.675 29.700 0.054 0.000 0.742 149 E HN 0.721 nan 8.360 nan 0.000 0.466 150 S N 0.365 116.165 115.700 0.168 0.000 2.547 150 S HA 0.043 4.514 4.470 0.001 0.000 0.235 150 S C 1.923 176.632 174.600 0.182 0.000 0.980 150 S CA 0.609 58.879 58.200 0.116 0.000 0.941 150 S CB 0.174 63.441 63.200 0.113 0.000 0.763 150 S HN 0.257 nan 8.310 nan 0.000 0.532 151 A N 0.276 123.220 122.820 0.208 0.000 2.169 151 A HA 0.414 4.734 4.320 0.001 0.000 0.212 151 A C 0.306 177.953 177.584 0.104 0.000 1.153 151 A CA -0.014 52.074 52.037 0.084 0.000 0.756 151 A CB -0.387 18.509 19.000 -0.174 0.000 0.813 151 A HN 0.505 nan 8.150 nan 0.000 0.471 152 F N -1.432 118.638 119.950 0.199 0.000 2.421 152 F HA 0.484 5.012 4.527 0.002 0.000 0.337 152 F C -0.386 175.383 175.800 -0.052 0.000 1.105 152 F CA -0.436 57.690 58.000 0.210 0.000 1.049 152 F CB 1.110 40.192 39.000 0.136 0.000 1.139 152 F HN 0.085 nan 8.300 nan 0.000 0.479 153 Y N 4.032 124.525 120.300 0.321 0.000 2.837 153 Y HA 0.385 4.936 4.550 0.001 0.000 0.356 153 Y C -0.477 175.540 175.900 0.195 0.000 1.035 153 Y CA -0.784 57.434 58.100 0.197 0.000 1.165 153 Y CB 0.350 38.882 38.460 0.119 0.000 1.147 153 Y HN 0.367 nan 8.280 nan 0.000 0.628 154 L N 1.771 123.147 121.223 0.255 0.000 2.466 154 L HA 0.201 4.542 4.340 0.001 0.000 0.257 154 L C 0.509 177.458 176.870 0.131 0.000 1.189 154 L CA -0.291 54.663 54.840 0.191 0.000 0.813 154 L CB 0.499 42.632 42.059 0.123 0.000 1.118 154 L HN 0.356 nan 8.230 nan 0.000 0.471 155 K N 1.281 121.743 120.400 0.102 0.000 2.412 155 K HA 0.072 4.392 4.320 0.001 0.000 0.281 155 K C 0.044 176.671 176.600 0.046 0.000 1.027 155 K CA 0.248 56.573 56.287 0.063 0.000 0.989 155 K CB 0.557 33.088 32.500 0.050 0.000 0.935 155 K HN 0.508 nan 8.250 nan 0.000 0.475 156 K N 2.527 122.946 120.400 0.031 0.000 2.758 156 K HA 0.048 4.369 4.320 0.001 0.000 0.247 156 K C 1.653 178.258 176.600 0.009 0.000 1.155 156 K CA 0.851 57.150 56.287 0.020 0.000 1.011 156 K CB -0.112 32.400 32.500 0.021 0.000 1.633 156 K HN 0.705 nan 8.250 nan 0.000 0.438 157 D N 1.031 121.431 120.400 -0.001 0.000 2.388 157 D HA 0.031 4.672 4.640 0.001 0.000 0.208 157 D C 0.193 176.480 176.300 -0.023 0.000 1.035 157 D CA 0.234 54.229 54.000 -0.008 0.000 0.875 157 D CB 0.527 41.322 40.800 -0.009 0.000 0.984 157 D HN -0.074 nan 8.370 nan 0.000 0.508 158 K N -0.161 120.214 120.400 -0.042 0.000 2.378 158 K HA 0.566 4.886 4.320 0.001 0.000 0.252 158 K C 0.647 177.188 176.600 -0.099 0.000 0.931 158 K CA -0.365 55.872 56.287 -0.083 0.000 0.794 158 K CB 1.543 33.967 32.500 -0.126 0.000 1.181 158 K HN 0.210 nan 8.250 nan 0.000 0.425 159 S N 0.602 116.241 115.700 -0.102 0.000 2.414 159 S HA 0.077 4.548 4.470 0.001 0.000 0.227 159 S C 1.058 175.530 174.600 -0.215 0.000 1.022 159 S CA 0.541 58.698 58.200 -0.071 0.000 0.958 159 S CB 0.039 63.285 63.200 0.076 0.000 0.797 159 S HN 0.860 nan 8.310 nan 0.000 0.493 160 A N 1.561 124.042 122.820 -0.564 0.000 2.498 160 A HA 0.241 4.561 4.320 0.001 0.000 0.239 160 A C 0.866 178.185 177.584 -0.443 0.000 1.068 160 A CA 0.056 51.645 52.037 -0.745 0.000 0.766 160 A CB 0.247 18.639 19.000 -1.013 0.000 1.003 160 A HN 0.359 nan 8.150 nan 0.000 0.497 161 K N 1.943 122.065 120.400 -0.464 0.000 2.354 161 K HA 0.160 4.481 4.320 0.001 0.000 0.194 161 K C 1.909 177.893 176.600 -1.027 0.000 1.038 161 K CA 0.745 56.640 56.287 -0.653 0.000 1.052 161 K CB 0.265 32.366 32.500 -0.665 0.000 0.861 161 K HN 0.764 nan 8.250 nan 0.000 0.535 162 A N 1.699 124.099 122.820 -0.701 0.000 1.940 162 A HA -0.166 4.155 4.320 0.001 0.000 0.219 162 A C 2.344 179.753 177.584 -0.291 0.000 1.176 162 A CA 1.981 53.736 52.037 -0.471 0.000 0.631 162 A CB -0.545 18.360 19.000 -0.159 0.000 0.814 162 A HN 0.306 nan 8.150 nan 0.000 0.446 163 A N -0.411 122.255 122.820 -0.258 0.000 1.933 163 A HA -0.139 4.181 4.320 0.001 0.000 0.218 163 A C 2.235 179.736 177.584 -0.139 0.000 1.175 163 A CA 1.504 53.455 52.037 -0.145 0.000 0.628 163 A CB -0.404 18.525 19.000 -0.118 0.000 0.814 163 A HN 0.553 nan 8.150 nan 0.000 0.444 164 R N -1.496 118.869 120.500 -0.223 0.000 2.092 164 R HA -0.049 4.292 4.340 0.001 0.000 0.231 164 R C 1.770 177.947 176.300 -0.204 0.000 1.119 164 R CA 1.339 57.312 56.100 -0.212 0.000 0.970 164 R CB -0.386 29.820 30.300 -0.156 0.000 0.864 164 R HN 0.521 nan 8.270 nan 0.000 0.440 165 F N 0.697 120.560 119.950 -0.144 0.000 2.126 165 F HA -0.115 4.414 4.527 0.002 0.000 0.299 165 F C 2.512 178.243 175.800 -0.115 0.000 1.096 165 F CA 0.829 58.770 58.000 -0.098 0.000 1.255 165 F CB -1.210 37.848 39.000 0.097 0.000 0.997 165 F HN 0.047 nan 8.300 nan 0.000 0.479 166 A N -0.197 122.685 122.820 0.103 0.000 1.972 166 A HA -0.177 4.144 4.320 0.001 0.000 0.219 166 A C 2.178 179.753 177.584 -0.015 0.000 1.169 166 A CA 1.519 53.585 52.037 0.048 0.000 0.635 166 A CB -0.751 18.270 19.000 0.035 0.000 0.810 166 A HN 0.427 nan 8.150 nan 0.000 0.446 167 E N -0.307 119.848 120.200 -0.075 0.000 2.077 167 E HA -0.171 4.180 4.350 0.001 0.000 0.193 167 E C 1.851 178.367 176.600 -0.141 0.000 0.989 167 E CA 1.282 57.637 56.400 -0.075 0.000 0.800 167 E CB -0.301 29.375 29.700 -0.041 0.000 0.746 167 E HN 0.713 nan 8.360 nan 0.000 0.452 168 I N 1.274 121.637 120.570 -0.345 0.000 2.179 168 I HA -0.279 3.892 4.170 0.001 0.000 0.242 168 I C 2.196 178.255 176.117 -0.097 0.000 1.088 168 I CA 1.327 62.369 61.300 -0.431 0.000 1.357 168 I CB -0.227 37.375 38.000 -0.664 0.000 1.051 168 I HN 0.086 nan 8.210 nan 0.000 0.409 169 E N 0.875 121.058 120.200 -0.028 0.000 2.153 169 E HA -0.243 4.108 4.350 0.001 0.000 0.194 169 E C 2.452 179.086 176.600 0.057 0.000 0.988 169 E CA 1.557 57.989 56.400 0.054 0.000 0.811 169 E CB -0.200 29.535 29.700 0.058 0.000 0.746 169 E HN 0.527 nan 8.360 nan 0.000 0.466 170 K N 0.857 121.278 120.400 0.036 0.000 2.362 170 K HA -0.083 4.238 4.320 0.001 0.000 0.200 170 K C 1.750 178.382 176.600 0.054 0.000 1.046 170 K CA 0.990 57.300 56.287 0.039 0.000 0.952 170 K CB -0.300 32.219 32.500 0.032 0.000 0.753 170 K HN -0.016 nan 8.250 nan 0.000 0.466 171 Q N -0.979 118.875 119.800 0.090 0.000 2.365 171 Q HA 0.176 4.517 4.340 0.001 0.000 0.203 171 Q C 0.958 177.002 176.000 0.075 0.000 0.929 171 Q CA 0.604 56.487 55.803 0.133 0.000 0.948 171 Q CB 0.405 29.278 28.738 0.226 0.000 1.043 171 Q HN 0.804 nan 8.270 nan 0.000 0.505 172 G N 0.110 108.925 108.800 0.025 0.000 2.144 172 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 172 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 172 G C -0.438 174.342 174.900 -0.199 0.000 0.988 172 G CA -0.395 44.645 45.100 -0.100 0.000 0.659 172 G HN 0.283 nan 8.290 nan 0.000 0.522 173 Y N 0.357 120.673 120.300 0.026 0.000 2.387 173 Y HA 0.614 5.165 4.550 0.000 0.000 0.330 173 Y C 0.609 176.522 175.900 0.021 0.000 1.133 173 Y CA -0.668 57.459 58.100 0.045 0.000 1.152 173 Y CB 1.366 39.873 38.460 0.078 0.000 1.215 173 Y HN 0.203 nan 8.280 nan 0.000 0.466 174 E N 3.081 123.389 120.200 0.180 0.000 2.133 174 E HA 0.409 4.759 4.350 0.001 0.000 0.274 174 E C -1.301 175.360 176.600 0.102 0.000 0.930 174 E CA -0.582 55.882 56.400 0.108 0.000 0.770 174 E CB 0.734 30.471 29.700 0.062 0.000 1.104 174 E HN 0.590 nan 8.360 nan 0.000 0.403 175 I N 5.901 126.491 120.570 0.033 0.000 2.436 175 I HA -0.006 4.164 4.170 0.001 0.000 0.289 175 I C 1.387 177.464 176.117 -0.066 0.000 1.083 175 I CA -0.214 61.034 61.300 -0.086 0.000 1.372 175 I CB 1.030 38.843 38.000 -0.311 0.000 1.408 175 I HN 0.563 nan 8.210 nan 0.000 0.516 176 V N 5.791 125.699 119.914 -0.011 0.000 3.174 176 V HA 0.243 4.364 4.120 0.001 0.000 0.254 176 V C 0.231 176.355 176.094 0.049 0.000 1.120 176 V CA 0.536 62.857 62.300 0.036 0.000 1.114 176 V CB -0.405 31.463 31.823 0.075 0.000 0.756 176 V HN 0.648 nan 8.190 nan 0.000 0.467 177 L N -3.146 118.084 121.223 0.011 0.000 2.710 177 L HA 0.731 5.072 4.340 0.001 0.000 0.260 177 L C -1.500 175.362 176.870 -0.014 0.000 0.993 177 L CA -1.193 53.706 54.840 0.100 0.000 0.877 177 L CB 1.308 43.484 42.059 0.196 0.000 1.461 177 L HN 0.012 nan 8.230 nan 0.000 0.413 178 Y N 0.380 120.834 120.300 0.256 0.000 2.446 178 Y HA 0.840 5.391 4.550 0.001 0.000 0.345 178 Y C -0.399 175.742 175.900 0.402 0.000 0.984 178 Y CA -1.064 57.218 58.100 0.303 0.000 1.058 178 Y CB 2.566 41.281 38.460 0.425 0.000 1.220 178 Y HN 0.474 nan 8.280 nan 0.000 0.455 179 V N 2.127 122.329 119.914 0.479 0.000 2.495 179 V HA 0.971 5.092 4.120 0.001 0.000 0.298 179 V C 0.030 176.320 176.094 0.327 0.000 1.031 179 V CA -0.543 61.985 62.300 0.380 0.000 0.871 179 V CB 1.302 33.288 31.823 0.272 0.000 0.988 179 V HN 0.969 nan 8.190 nan 0.000 0.432 180 G N 2.225 111.185 108.800 0.267 0.000 2.559 180 G HA2 0.514 4.474 3.960 0.001 0.000 0.291 180 G HA3 0.514 4.474 3.960 0.001 0.000 0.291 180 G C -0.577 174.361 174.900 0.064 0.000 1.424 180 G CA 0.133 45.267 45.100 0.056 0.000 0.786 180 G HN 0.616 nan 8.290 nan 0.000 0.485 181 D N -1.375 119.032 120.400 0.013 0.000 2.433 181 D HA 0.070 4.710 4.640 0.001 0.000 0.211 181 D C -0.074 176.223 176.300 -0.005 0.000 1.114 181 D CA -0.128 53.893 54.000 0.036 0.000 0.837 181 D CB 0.747 41.578 40.800 0.051 0.000 0.984 181 D HN 0.178 nan 8.370 nan 0.000 0.505 182 N N 1.000 119.639 118.700 -0.102 0.000 2.295 182 N HA 0.186 4.927 4.740 0.001 0.000 0.293 182 N C 1.017 176.377 175.510 -0.250 0.000 1.040 182 N CA -0.518 52.477 53.050 -0.093 0.000 0.840 182 N CB 2.244 40.686 38.487 -0.075 0.000 1.468 182 N HN -0.124 nan 8.380 nan 0.000 0.478 183 L N 1.185 122.352 121.223 -0.093 0.000 2.187 183 L HA -0.124 4.217 4.340 0.001 0.000 0.213 183 L C 0.778 177.500 176.870 -0.246 0.000 1.100 183 L CA 0.955 55.757 54.840 -0.063 0.000 0.765 183 L CB -0.110 42.010 42.059 0.102 0.000 0.904 183 L HN 0.504 nan 8.230 nan 0.000 0.437 184 D N -0.173 120.116 120.400 -0.184 0.000 2.371 184 D HA -0.116 4.524 4.640 0.001 0.000 0.221 184 D C 1.198 177.417 176.300 -0.135 0.000 0.986 184 D CA 0.721 54.655 54.000 -0.110 0.000 0.899 184 D CB -0.112 40.712 40.800 0.040 0.000 0.902 184 D HN 0.356 nan 8.370 nan 0.000 0.530 185 D N -0.587 119.613 120.400 -0.334 0.000 2.349 185 D HA -0.029 4.611 4.640 0.001 0.000 0.224 185 D C 0.846 176.988 176.300 -0.264 0.000 1.029 185 D CA 0.225 54.066 54.000 -0.264 0.000 0.879 185 D CB 0.006 40.554 40.800 -0.420 0.000 0.906 185 D HN 0.259 nan 8.370 nan 0.000 0.528 186 F N 0.018 119.896 119.950 -0.120 0.000 2.682 186 F HA 0.446 4.974 4.527 0.002 0.000 0.308 186 F C 1.437 177.044 175.800 -0.322 0.000 1.093 186 F CA -0.365 57.296 58.000 -0.566 0.000 1.244 186 F CB 0.714 39.077 39.000 -1.061 0.000 1.052 186 F HN -0.107 nan 8.300 nan 0.000 0.573 187 G N 0.232 109.110 108.800 0.129 0.000 2.362 187 G HA2 -0.022 3.939 3.960 0.001 0.000 0.288 187 G HA3 -0.022 3.939 3.960 0.001 0.000 0.288 187 G C -0.506 174.366 174.900 -0.047 0.000 1.305 187 G CA -0.693 44.473 45.100 0.111 0.000 0.910 187 G HN -0.134 nan 8.290 nan 0.000 0.518 188 N N -0.218 118.451 118.700 -0.053 0.000 2.205 188 N HA 0.106 4.846 4.740 0.001 0.000 0.201 188 N C 2.186 177.676 175.510 -0.032 0.000 1.128 188 N CA 1.121 54.135 53.050 -0.061 0.000 0.867 188 N CB 0.524 38.954 38.487 -0.095 0.000 0.996 188 N HN 0.729 nan 8.380 nan 0.000 0.503 189 T N -2.335 112.166 114.554 -0.088 0.000 2.962 189 T HA -0.061 4.290 4.350 0.001 0.000 0.270 189 T C 1.364 176.025 174.700 -0.065 0.000 1.088 189 T CA 1.069 63.141 62.100 -0.046 0.000 1.127 189 T CB -0.331 68.554 68.868 0.028 0.000 0.883 189 T HN 0.014 nan 8.240 nan 0.000 0.493 190 V N -2.836 116.982 119.914 -0.159 0.000 3.070 190 V HA 0.464 4.584 4.120 0.001 0.000 0.345 190 V C 0.197 176.259 176.094 -0.054 0.000 1.403 190 V CA -1.596 60.644 62.300 -0.099 0.000 1.155 190 V CB -1.600 30.139 31.823 -0.139 0.000 1.140 190 V HN 0.378 nan 8.190 nan 0.000 0.505 191 Y N 2.643 122.874 120.300 -0.115 0.000 2.544 191 Y HA 0.481 5.031 4.550 0.001 0.000 0.330 191 Y C 1.465 177.339 175.900 -0.044 0.000 1.136 191 Y CA 1.314 59.364 58.100 -0.084 0.000 1.417 191 Y CB 0.581 38.988 38.460 -0.088 0.000 1.229 191 Y HN 0.606 nan 8.280 nan 0.000 0.532 192 G N 4.054 112.465 108.800 -0.647 0.000 2.162 192 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 192 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 192 G C 0.209 175.012 174.900 -0.161 0.000 0.976 192 G CA 0.298 45.160 45.100 -0.397 0.000 0.655 192 G HN 0.584 nan 8.290 nan 0.000 0.533 193 K N -0.235 120.091 120.400 -0.123 0.000 2.090 193 K HA 0.689 5.010 4.320 0.001 0.000 0.249 193 K C 0.970 177.531 176.600 -0.066 0.000 0.995 193 K CA -0.790 55.460 56.287 -0.061 0.000 0.914 193 K CB 1.184 33.669 32.500 -0.026 0.000 1.057 193 K HN 0.167 nan 8.250 nan 0.000 0.462 194 L N 1.407 122.605 121.223 -0.041 0.000 2.468 194 L HA 0.075 4.415 4.340 0.001 0.000 0.254 194 L C 1.474 178.334 176.870 -0.017 0.000 1.171 194 L CA -0.564 54.251 54.840 -0.043 0.000 0.809 194 L CB 0.202 42.243 42.059 -0.031 0.000 1.155 194 L HN 0.602 nan 8.230 nan 0.000 0.473 195 N N 0.682 119.375 118.700 -0.013 0.000 2.289 195 N HA -0.124 4.617 4.740 0.001 0.000 0.184 195 N C 1.536 177.062 175.510 0.026 0.000 1.016 195 N CA 1.291 54.351 53.050 0.016 0.000 0.872 195 N CB -0.267 38.234 38.487 0.024 0.000 0.973 195 N HN 0.721 nan 8.380 nan 0.000 0.433 196 A N 1.343 124.175 122.820 0.019 0.000 1.883 196 A HA -0.164 4.157 4.320 0.001 0.000 0.217 196 A C 1.818 179.430 177.584 0.047 0.000 1.186 196 A CA 1.653 53.706 52.037 0.028 0.000 0.624 196 A CB -0.424 18.588 19.000 0.020 0.000 0.822 196 A HN 0.114 nan 8.150 nan 0.000 0.444 197 D N -0.664 119.764 120.400 0.048 0.000 2.144 197 D HA -0.095 4.545 4.640 0.001 0.000 0.200 197 D C 2.222 178.590 176.300 0.113 0.000 0.978 197 D CA 1.023 55.066 54.000 0.072 0.000 0.833 197 D CB -0.298 40.534 40.800 0.052 0.000 0.961 197 D HN 0.477 nan 8.370 nan 0.000 0.470 198 R N 0.341 120.896 120.500 0.092 0.000 2.075 198 R HA 0.057 4.397 4.340 0.001 0.000 0.232 198 R C 2.405 178.816 176.300 0.185 0.000 1.126 198 R CA 0.719 56.898 56.100 0.132 0.000 0.963 198 R CB -0.036 30.311 30.300 0.078 0.000 0.858 198 R HN 0.129 nan 8.270 nan 0.000 0.435 199 R N 0.462 121.029 120.500 0.112 0.000 2.081 199 R HA -0.081 4.259 4.340 0.001 0.000 0.235 199 R C 2.357 178.722 176.300 0.109 0.000 1.131 199 R CA 1.380 57.531 56.100 0.086 0.000 0.960 199 R CB -0.396 29.927 30.300 0.038 0.000 0.856 199 R HN 0.213 nan 8.270 nan 0.000 0.436 200 A N 1.019 123.910 122.820 0.119 0.000 1.902 200 A HA -0.209 4.111 4.320 0.001 0.000 0.217 200 A C 1.969 179.649 177.584 0.161 0.000 1.181 200 A CA 1.226 53.332 52.037 0.115 0.000 0.623 200 A CB -0.674 18.388 19.000 0.103 0.000 0.818 200 A HN 0.400 nan 8.150 nan 0.000 0.443 201 F N 0.874 120.880 119.950 0.093 0.000 2.126 201 F HA -0.184 4.344 4.527 0.002 0.000 0.299 201 F C 2.152 178.074 175.800 0.204 0.000 1.096 201 F CA 2.078 60.159 58.000 0.135 0.000 1.255 201 F CB -0.359 38.725 39.000 0.140 0.000 0.997 201 F HN 0.029 nan 8.300 nan 0.000 0.479 202 V N 0.721 120.752 119.914 0.196 0.000 2.295 202 V HA -0.305 3.816 4.120 0.001 0.000 0.246 202 V C 2.116 178.277 176.094 0.112 0.000 1.049 202 V CA 2.238 64.638 62.300 0.166 0.000 1.024 202 V CB -0.788 31.070 31.823 0.059 0.000 0.648 202 V HN 0.301 nan 8.190 nan 0.000 0.447 203 D N -0.199 120.233 120.400 0.054 0.000 2.149 203 D HA -0.196 4.445 4.640 0.001 0.000 0.198 203 D C 2.273 178.573 176.300 -0.000 0.000 0.990 203 D CA 1.220 55.238 54.000 0.031 0.000 0.839 203 D CB -0.258 40.556 40.800 0.024 0.000 0.948 203 D HN 0.531 nan 8.370 nan 0.000 0.460 204 Q N -0.224 119.552 119.800 -0.040 0.000 2.436 204 Q HA 0.048 4.389 4.340 0.001 0.000 0.209 204 Q C 0.614 176.526 176.000 -0.146 0.000 0.965 204 Q CA 0.486 56.244 55.803 -0.076 0.000 0.910 204 Q CB 0.261 28.964 28.738 -0.058 0.000 0.980 204 Q HN 0.223 nan 8.270 nan 0.000 0.491 205 N N -0.107 118.485 118.700 -0.181 0.000 2.351 205 N HA 0.001 4.741 4.740 0.001 0.000 0.254 205 N C 0.552 175.971 175.510 -0.152 0.000 1.241 205 N CA 0.010 52.900 53.050 -0.267 0.000 0.883 205 N CB 0.641 38.835 38.487 -0.488 0.000 1.202 205 N HN 0.280 nan 8.380 nan 0.000 0.512 206 Q N 0.931 120.743 119.800 0.019 0.000 2.133 206 Q HA -0.140 4.201 4.340 0.001 0.000 0.208 206 Q C 1.695 177.734 176.000 0.065 0.000 0.991 206 Q CA 2.127 58.015 55.803 0.141 0.000 0.867 206 Q CB -0.133 28.641 28.738 0.060 0.000 0.911 206 Q HN 0.348 nan 8.270 nan 0.000 0.417 207 G N -0.060 108.693 108.800 -0.079 0.000 2.598 207 G HA2 -0.146 3.815 3.960 0.001 0.000 0.215 207 G HA3 -0.146 3.815 3.960 0.001 0.000 0.215 207 G C 1.098 175.869 174.900 -0.215 0.000 1.131 207 G CA 0.291 45.323 45.100 -0.112 0.000 0.785 207 G HN 0.285 nan 8.290 nan 0.000 0.539 208 K N -0.508 119.639 120.400 -0.423 0.000 2.305 208 K HA 0.103 4.424 4.320 0.001 0.000 0.199 208 K C -0.150 176.105 176.600 -0.574 0.000 1.047 208 K CA -0.118 55.776 56.287 -0.655 0.000 0.976 208 K CB 0.067 31.875 32.500 -1.153 0.000 0.765 208 K HN 0.269 nan 8.250 nan 0.000 0.474 209 F N 1.085 120.963 119.950 -0.120 0.000 2.495 209 F HA 0.156 4.684 4.527 0.002 0.000 0.365 209 F C 1.596 177.368 175.800 -0.048 0.000 1.090 209 F CA 0.670 58.638 58.000 -0.054 0.000 1.235 209 F CB 0.604 39.594 39.000 -0.016 0.000 1.119 209 F HN 0.296 nan 8.300 nan 0.000 0.562 210 G N 1.716 110.594 108.800 0.130 0.000 2.179 210 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 210 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 210 G C 1.059 175.965 174.900 0.011 0.000 0.977 210 G CA 0.391 45.524 45.100 0.056 0.000 0.641 210 G HN 0.516 nan 8.290 nan 0.000 0.533 211 K N -1.001 119.377 120.400 -0.036 0.000 2.847 211 K HA 0.271 4.592 4.320 0.001 0.000 0.251 211 K C 2.413 178.978 176.600 -0.058 0.000 1.299 211 K CA 1.375 57.631 56.287 -0.053 0.000 0.926 211 K CB -1.055 31.380 32.500 -0.109 0.000 1.824 211 K HN 0.429 nan 8.250 nan 0.000 0.388 212 T N -0.832 113.612 114.554 -0.184 0.000 3.057 212 T HA 0.242 4.593 4.350 0.001 0.000 0.254 212 T C 0.285 174.966 174.700 -0.031 0.000 1.094 212 T CA 0.115 62.126 62.100 -0.148 0.000 1.088 212 T CB -0.045 68.656 68.868 -0.279 0.000 0.934 212 T HN -0.109 nan 8.240 nan 0.000 0.497 213 F N 2.269 122.048 119.950 -0.286 0.000 2.375 213 F HA 0.558 5.086 4.527 0.003 0.000 0.361 213 F C -0.201 175.508 175.800 -0.152 0.000 1.117 213 F CA -3.103 54.595 58.000 -0.502 0.000 1.037 213 F CB 0.907 39.163 39.000 -1.240 0.000 1.192 213 F HN 0.018 nan 8.300 nan 0.000 0.452 214 I N 5.206 125.932 120.570 0.260 0.000 2.321 214 I HA 0.316 4.487 4.170 0.001 0.000 0.291 214 I C -0.085 176.212 176.117 0.300 0.000 0.998 214 I CA -0.537 60.877 61.300 0.189 0.000 1.227 214 I CB 1.307 39.319 38.000 0.021 0.000 1.368 214 I HN 0.385 nan 8.210 nan 0.000 0.466 215 M N 6.518 126.257 119.600 0.232 0.000 2.300 215 M HA 0.457 4.938 4.480 0.001 0.000 0.348 215 M C -0.510 175.821 176.300 0.052 0.000 1.151 215 M CA -0.721 54.712 55.300 0.223 0.000 1.046 215 M CB 2.018 34.730 32.600 0.187 0.000 1.647 215 M HN 0.216 nan 8.290 nan 0.000 0.451 216 L N 5.185 126.442 121.223 0.057 0.000 2.331 216 L HA 0.626 4.967 4.340 0.001 0.000 0.275 216 L C -2.048 174.868 176.870 0.077 0.000 1.022 216 L CA -1.630 53.221 54.840 0.017 0.000 0.812 216 L CB 1.677 43.765 42.059 0.048 0.000 1.257 216 L HN 0.372 nan 8.230 nan 0.000 0.435 217 P HA 0.251 nan 4.420 nan 0.000 0.285 217 P C -0.987 176.477 177.300 0.273 0.000 1.259 217 P CA -0.413 62.812 63.100 0.208 0.000 0.794 217 P CB 1.232 33.135 31.700 0.339 0.000 0.940 218 N N 1.981 120.796 118.700 0.191 0.000 2.621 218 N HA 0.345 5.085 4.740 0.001 0.000 0.271 218 N C -0.097 175.514 175.510 0.169 0.000 1.181 218 N CA -0.525 52.622 53.050 0.161 0.000 0.805 218 N CB 0.988 39.480 38.487 0.010 0.000 1.351 218 N HN 0.266 nan 8.380 nan 0.000 0.539 219 A N 2.789 125.748 122.820 0.232 0.000 2.251 219 A HA 0.064 4.384 4.320 0.001 0.000 0.209 219 A C 1.495 179.304 177.584 0.374 0.000 1.187 219 A CA 0.119 52.249 52.037 0.155 0.000 0.823 219 A CB -0.298 18.782 19.000 0.132 0.000 0.846 219 A HN 0.757 nan 8.150 nan 0.000 0.486 220 N N -0.872 118.063 118.700 0.391 0.000 2.439 220 N HA 0.089 4.830 4.740 0.001 0.000 0.176 220 N C -0.100 175.669 175.510 0.431 0.000 1.029 220 N CA 0.956 54.243 53.050 0.396 0.000 0.886 220 N CB 0.473 39.173 38.487 0.354 0.000 1.057 220 N HN 0.555 nan 8.380 nan 0.000 0.437 221 Y N -2.702 117.750 120.300 0.252 0.000 2.713 221 Y HA 0.622 5.173 4.550 0.001 0.000 0.335 221 Y C -0.356 175.415 175.900 -0.215 0.000 1.222 221 Y CA -0.482 57.539 58.100 -0.131 0.000 1.061 221 Y CB 0.908 39.290 38.460 -0.130 0.000 1.314 221 Y HN 0.042 nan 8.280 nan 0.000 0.453 222 G N -0.407 108.141 108.800 -0.421 0.000 2.362 222 G HA2 0.378 4.339 3.960 0.001 0.000 0.288 222 G HA3 0.378 4.339 3.960 0.001 0.000 0.288 222 G C 0.369 175.045 174.900 -0.373 0.000 1.305 222 G CA -0.189 44.699 45.100 -0.353 0.000 0.910 222 G HN 1.492 nan 8.290 nan 0.000 0.518 223 G N -0.067 108.631 108.800 -0.170 0.000 2.462 223 G HA2 -0.058 3.903 3.960 0.001 0.000 0.220 223 G HA3 -0.058 3.903 3.960 0.001 0.000 0.220 223 G C 1.556 176.364 174.900 -0.154 0.000 1.121 223 G CA 1.898 46.925 45.100 -0.121 0.000 0.758 223 G HN 1.056 nan 8.290 nan 0.000 0.559 224 W N 0.833 122.069 121.300 -0.106 0.000 2.465 224 W HA 0.115 4.775 4.660 0.001 0.000 0.268 224 W C 1.516 177.898 176.519 -0.228 0.000 1.242 224 W CA 0.757 58.017 57.345 -0.142 0.000 1.248 224 W CB -0.527 28.866 29.460 -0.112 0.000 1.118 224 W HN 0.403 nan 8.180 nan 0.000 0.587 225 E N 1.279 120.822 120.200 -1.095 0.000 2.028 225 E HA -0.066 4.285 4.350 0.001 0.000 0.190 225 E C 2.672 178.515 176.600 -1.262 0.000 0.984 225 E CA 1.599 57.292 56.400 -1.177 0.000 0.800 225 E CB -0.684 28.343 29.700 -1.122 0.000 0.758 225 E HN 0.193 nan 8.360 nan 0.000 0.448 226 G N 0.261 108.399 108.800 -1.103 0.000 2.450 226 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 226 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 226 G C 1.485 176.004 174.900 -0.635 0.000 1.130 226 G CA 0.699 45.060 45.100 -1.232 0.000 0.760 226 G HN 0.421 nan 8.290 nan 0.000 0.557 227 G N 0.490 109.041 108.800 -0.414 0.000 2.625 227 G HA2 -0.004 3.956 3.960 0.001 0.000 0.214 227 G HA3 -0.004 3.956 3.960 0.001 0.000 0.214 227 G C 1.602 176.391 174.900 -0.184 0.000 1.132 227 G CA 0.228 45.201 45.100 -0.212 0.000 0.782 227 G HN 0.454 nan 8.290 nan 0.000 0.538 228 L N -0.305 120.734 121.223 -0.306 0.000 2.291 228 L HA 0.304 4.645 4.340 0.001 0.000 0.214 228 L C 1.260 178.077 176.870 -0.088 0.000 1.120 228 L CA 0.700 55.430 54.840 -0.184 0.000 0.799 228 L CB -0.211 41.694 42.059 -0.257 0.000 0.925 228 L HN 0.298 nan 8.230 nan 0.000 0.446 229 A N -1.224 121.544 122.820 -0.087 0.000 2.594 229 A HA 0.542 4.863 4.320 0.001 0.000 0.296 229 A C -0.413 177.166 177.584 -0.009 0.000 1.056 229 A CA -0.334 51.703 52.037 -0.001 0.000 0.693 229 A CB 0.441 19.488 19.000 0.078 0.000 1.278 229 A HN 0.003 nan 8.150 nan 0.000 0.408 230 E N 0.279 120.475 120.200 -0.007 0.000 2.480 230 E HA 0.454 4.805 4.350 0.001 0.000 0.258 230 E C 1.467 178.069 176.600 0.002 0.000 0.984 230 E CA 0.535 56.931 56.400 -0.008 0.000 0.930 230 E CB -0.269 29.430 29.700 -0.003 0.000 0.936 230 E HN 2.698 nan 8.360 nan 0.000 0.466 231 G N 1.322 110.124 108.800 0.003 0.000 2.225 231 G HA2 -0.369 3.592 3.960 0.001 0.000 0.267 231 G HA3 -0.369 3.592 3.960 0.001 0.000 0.267 231 G C 0.798 175.703 174.900 0.008 0.000 1.024 231 G CA 1.121 46.230 45.100 0.015 0.000 0.784 231 G HN 1.324 nan 8.290 nan 0.000 0.507 232 Y N 0.067 120.259 120.300 -0.180 0.000 2.114 232 Y HA -0.063 4.488 4.550 0.001 0.000 0.282 232 Y C 2.316 178.097 175.900 -0.197 0.000 1.165 232 Y CA 2.578 60.519 58.100 -0.265 0.000 1.148 232 Y CB -0.272 37.894 38.460 -0.491 0.000 0.972 232 Y HN 0.266 nan 8.280 nan 0.000 0.504 233 F N 0.459 120.483 119.950 0.124 0.000 2.604 233 F HA 0.044 4.572 4.527 0.001 0.000 0.298 233 F C 2.325 178.101 175.800 -0.041 0.000 1.131 233 F CA 1.420 59.443 58.000 0.039 0.000 1.457 233 F CB -0.944 38.097 39.000 0.068 0.000 1.095 233 F HN 0.157 nan 8.300 nan 0.000 0.574 234 K N 0.486 120.943 120.400 0.095 0.000 2.353 234 K HA 0.099 4.420 4.320 0.001 0.000 0.195 234 K C 0.885 177.471 176.600 -0.024 0.000 1.031 234 K CA 0.087 56.399 56.287 0.041 0.000 1.079 234 K CB -0.518 32.007 32.500 0.042 0.000 0.857 234 K HN 0.169 nan 8.250 nan 0.000 0.535 235 K N 2.387 122.729 120.400 -0.097 0.000 2.219 235 K HA 0.144 4.464 4.320 0.001 0.000 0.258 235 K C -0.281 176.248 176.600 -0.118 0.000 1.008 235 K CA -0.093 56.116 56.287 -0.130 0.000 0.928 235 K CB 0.602 32.969 32.500 -0.222 0.000 0.983 235 K HN 0.613 nan 8.250 nan 0.000 0.484 236 D N 0.062 120.409 120.400 -0.088 0.000 2.414 236 D HA -0.006 4.635 4.640 0.001 0.000 0.251 236 D C 0.658 176.904 176.300 -0.090 0.000 1.252 236 D CA -0.321 53.639 54.000 -0.068 0.000 0.999 236 D CB 0.089 40.864 40.800 -0.042 0.000 1.093 236 D HN 0.377 nan 8.370 nan 0.000 0.515 237 T N -0.863 113.655 114.554 -0.060 0.000 2.720 237 T HA -0.201 4.150 4.350 0.001 0.000 0.268 237 T C 2.141 176.807 174.700 -0.058 0.000 1.037 237 T CA 2.949 65.016 62.100 -0.055 0.000 1.144 237 T CB -0.826 68.025 68.868 -0.028 0.000 0.864 237 T HN 0.619 nan 8.240 nan 0.000 0.444 238 Q N 0.857 120.629 119.800 -0.046 0.000 2.124 238 Q HA 0.027 4.368 4.340 0.001 0.000 0.202 238 Q C 2.667 178.637 176.000 -0.050 0.000 0.977 238 Q CA 1.997 57.777 55.803 -0.038 0.000 0.850 238 Q CB -1.639 27.082 28.738 -0.029 0.000 0.901 238 Q HN 0.677 nan 8.270 nan 0.000 0.429 239 G N 0.039 108.795 108.800 -0.074 0.000 2.408 239 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 239 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 239 G C 1.685 176.505 174.900 -0.134 0.000 1.150 239 G CA 0.949 45.994 45.100 -0.092 0.000 0.776 239 G HN 0.668 nan 8.290 nan 0.000 0.542 240 Q N -0.316 119.357 119.800 -0.212 0.000 2.123 240 Q HA 0.073 4.414 4.340 0.001 0.000 0.199 240 Q C 2.596 178.580 176.000 -0.027 0.000 0.966 240 Q CA 0.662 56.287 55.803 -0.298 0.000 0.845 240 Q CB -0.135 28.331 28.738 -0.454 0.000 0.907 240 Q HN 0.506 nan 8.270 nan 0.000 0.439 241 I N 1.050 121.609 120.570 -0.018 0.000 2.163 241 I HA -0.324 3.847 4.170 0.001 0.000 0.243 241 I C 2.551 178.687 176.117 0.031 0.000 1.085 241 I CA 1.286 62.600 61.300 0.023 0.000 1.347 241 I CB -0.267 37.738 38.000 0.007 0.000 1.044 241 I HN 0.160 nan 8.210 nan 0.000 0.408 242 K N 1.261 121.667 120.400 0.010 0.000 2.057 242 K HA -0.196 4.125 4.320 0.001 0.000 0.207 242 K C 2.201 178.822 176.600 0.036 0.000 1.049 242 K CA 1.489 57.785 56.287 0.014 0.000 0.931 242 K CB -0.116 32.383 32.500 -0.002 0.000 0.714 242 K HN 0.297 nan 8.250 nan 0.000 0.440 243 A N 1.541 124.394 122.820 0.055 0.000 1.902 243 A HA -0.178 4.143 4.320 0.001 0.000 0.217 243 A C 2.096 179.748 177.584 0.113 0.000 1.181 243 A CA 1.537 53.636 52.037 0.104 0.000 0.623 243 A CB -0.468 18.656 19.000 0.206 0.000 0.818 243 A HN 0.352 nan 8.150 nan 0.000 0.443 244 R N -0.582 120.002 120.500 0.140 0.000 2.073 244 R HA -0.022 4.318 4.340 0.001 0.000 0.234 244 R C 2.076 178.419 176.300 0.071 0.000 1.134 244 R CA 1.526 57.694 56.100 0.113 0.000 0.952 244 R CB -0.526 29.852 30.300 0.130 0.000 0.850 244 R HN 0.496 nan 8.270 nan 0.000 0.433 245 L N 0.599 121.856 121.223 0.057 0.000 2.093 245 L HA -0.159 4.182 4.340 0.001 0.000 0.208 245 L C 1.512 178.400 176.870 0.030 0.000 1.085 245 L CA 0.972 55.835 54.840 0.038 0.000 0.755 245 L CB -0.357 41.719 42.059 0.028 0.000 0.904 245 L HN 0.136 nan 8.230 nan 0.000 0.435 246 D N 0.174 120.592 120.400 0.031 0.000 2.269 246 D HA -0.083 4.558 4.640 0.001 0.000 0.208 246 D C 2.096 178.410 176.300 0.023 0.000 0.963 246 D CA 1.144 55.158 54.000 0.023 0.000 0.864 246 D CB 0.162 40.975 40.800 0.021 0.000 0.936 246 D HN 0.279 nan 8.370 nan 0.000 0.505 247 A N 0.239 123.077 122.820 0.030 0.000 2.123 247 A HA 0.047 4.367 4.320 0.001 0.000 0.214 247 A C 1.149 178.745 177.584 0.019 0.000 1.152 247 A CA 0.005 52.056 52.037 0.024 0.000 0.728 247 A CB 0.035 19.053 19.000 0.030 0.000 0.814 247 A HN 0.038 nan 8.150 nan 0.000 0.464 248 V N 1.776 121.703 119.914 0.022 0.000 2.540 248 V HA -0.024 4.096 4.120 0.001 0.000 0.297 248 V C 0.125 176.228 176.094 0.016 0.000 1.024 248 V CA 0.413 62.724 62.300 0.017 0.000 1.105 248 V CB 0.457 32.292 31.823 0.021 0.000 0.938 248 V HN 0.597 nan 8.190 nan 0.000 0.482 249 Q N 3.640 123.449 119.800 0.014 0.000 2.331 249 Q HA 0.674 5.014 4.340 0.001 0.000 0.257 249 Q C -0.231 175.794 176.000 0.041 0.000 0.957 249 Q CA -0.258 55.559 55.803 0.022 0.000 0.923 249 Q CB 1.704 30.450 28.738 0.014 0.000 1.212 249 Q HN 0.878 nan 8.270 nan 0.000 0.443 250 A N 2.411 125.264 122.820 0.055 0.000 2.355 250 A HA 0.411 4.731 4.320 0.001 0.000 0.317 250 A C -1.450 176.223 177.584 0.148 0.000 1.094 250 A CA -0.651 51.440 52.037 0.090 0.000 0.764 250 A CB 0.624 19.655 19.000 0.052 0.000 1.230 250 A HN 0.798 nan 8.150 nan 0.000 0.448 251 W N 3.254 124.544 121.300 -0.017 0.000 2.293 251 W HA 0.152 4.813 4.660 0.002 0.000 0.342 251 W C 0.414 176.926 176.519 -0.012 0.000 1.274 251 W CA 0.690 58.027 57.345 -0.015 0.000 1.290 251 W CB 0.581 30.032 29.460 -0.016 0.000 1.176 251 W HN 0.812 nan 8.180 nan 0.000 0.570 252 D N 2.539 122.781 120.400 -0.264 0.000 2.349 252 D HA 0.081 4.722 4.640 0.001 0.000 0.224 252 D C 1.646 177.488 176.300 -0.763 0.000 1.029 252 D CA 0.661 54.431 54.000 -0.384 0.000 0.879 252 D CB -0.415 40.275 40.800 -0.183 0.000 0.906 252 D HN 0.794 nan 8.370 nan 0.000 0.528 253 G N -1.085 106.625 108.800 -1.817 0.000 2.159 253 G HA2 -0.161 3.799 3.960 0.001 0.000 0.256 253 G HA3 -0.161 3.799 3.960 0.001 0.000 0.256 253 G C 0.459 174.800 174.900 -0.933 0.000 0.977 253 G CA 0.606 44.528 45.100 -1.963 0.000 0.652 253 G HN 0.862 nan 8.290 nan 0.000 0.531 254 K N -0.178 119.936 120.400 -0.477 0.000 2.238 254 K HA 0.950 5.271 4.320 0.001 0.000 0.239 254 K C 0.453 177.209 176.600 0.261 0.000 0.987 254 K CA -0.296 55.971 56.287 -0.034 0.000 0.857 254 K CB 0.955 33.422 32.500 -0.055 0.000 1.154 254 K HN 0.563 nan 8.250 nan 0.000 0.439 255 L N 0.000 121.333 121.223 0.183 0.000 2.949 255 L HA 0.000 4.341 4.340 0.001 0.000 0.249 255 L CA 0.000 54.948 54.840 0.179 0.000 0.813 255 L CB 0.000 42.130 42.059 0.118 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502