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 3cue_1_P DATA FIRST_RESID 8 DATA SEQUENCE RSLKAMGEEI WKNKTEKINT ELFTLTYGSI VAQLCQDYER DFNKVNDHLY DATA SEQUENCE SMGYNIGCRL IEDFLARTAL PRCENLVKTS EVLSKCAFKI FLNITPNITN DATA SEQUENCE WSHNKDTFSL ILDENPLADF VELPMDAMKS LWYSNILCGV LKGSLEMVQL DATA SEQUENCE DCDVWFVSDI LRGDSQTEIK VKLNRILKDE IPIGED 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.310 176.300 0.017 0.000 0.893 8 R CA 0.000 56.108 56.100 0.014 0.000 0.921 8 R CB 0.000 30.310 30.300 0.016 0.000 0.687 9 S N -0.172 115.537 115.700 0.015 0.000 2.348 9 S HA 0.051 4.521 4.470 0.000 0.000 0.219 9 S C 1.565 176.180 174.600 0.025 0.000 1.033 9 S CA 1.506 59.715 58.200 0.016 0.000 0.974 9 S CB -0.219 62.987 63.200 0.010 0.000 0.868 9 S HN 0.400 nan 8.310 nan 0.000 0.459 10 L N 1.472 122.713 121.223 0.030 0.000 2.079 10 L HA -0.080 4.260 4.340 0.000 0.000 0.210 10 L C 2.554 179.460 176.870 0.060 0.000 1.081 10 L CA 1.519 56.387 54.840 0.046 0.000 0.752 10 L CB -0.486 41.603 42.059 0.050 0.000 0.896 10 L HN 0.280 nan 8.230 nan 0.000 0.433 11 K N 0.857 121.288 120.400 0.052 0.000 2.103 11 K HA -0.151 4.169 4.320 0.000 0.000 0.207 11 K C 2.012 178.648 176.600 0.059 0.000 1.048 11 K CA 1.680 58.002 56.287 0.058 0.000 0.930 11 K CB -0.395 32.132 32.500 0.045 0.000 0.716 11 K HN 0.215 nan 8.250 nan 0.000 0.444 12 A N 0.713 123.561 122.820 0.047 0.000 1.933 12 A HA -0.134 4.186 4.320 0.000 0.000 0.218 12 A C 2.255 179.872 177.584 0.055 0.000 1.175 12 A CA 1.809 53.872 52.037 0.043 0.000 0.628 12 A CB -0.606 18.412 19.000 0.030 0.000 0.814 12 A HN 0.572 nan 8.150 nan 0.000 0.444 13 M N -0.033 119.602 119.600 0.058 0.000 2.149 13 M HA -0.085 4.395 4.480 0.000 0.000 0.261 13 M C 1.966 178.321 176.300 0.091 0.000 1.064 13 M CA 1.921 57.258 55.300 0.062 0.000 1.102 13 M CB -0.422 32.211 32.600 0.054 0.000 1.369 13 M HN 0.354 nan 8.290 nan 0.000 0.408 14 G N -0.155 108.715 108.800 0.116 0.000 2.446 14 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 14 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 14 G C 1.205 176.210 174.900 0.175 0.000 1.168 14 G CA 1.226 46.421 45.100 0.158 0.000 0.771 14 G HN 0.578 nan 8.290 nan 0.000 0.551 15 E N -0.062 120.219 120.200 0.136 0.000 2.046 15 E HA -0.038 4.312 4.350 0.000 0.000 0.190 15 E C 2.454 179.141 176.600 0.145 0.000 0.982 15 E CA 0.764 57.243 56.400 0.132 0.000 0.800 15 E CB -0.086 29.651 29.700 0.061 0.000 0.756 15 E HN 0.229 nan 8.360 nan 0.000 0.449 16 E N 0.658 120.917 120.200 0.099 0.000 2.085 16 E HA -0.179 4.171 4.350 0.000 0.000 0.194 16 E C 1.974 178.629 176.600 0.092 0.000 0.994 16 E CA 0.715 57.163 56.400 0.080 0.000 0.801 16 E CB -0.031 29.698 29.700 0.050 0.000 0.743 16 E HN 0.193 nan 8.360 nan 0.000 0.453 17 I N 0.568 121.192 120.570 0.090 0.000 2.286 17 I HA -0.274 3.896 4.170 0.000 0.000 0.248 17 I C 2.259 178.411 176.117 0.058 0.000 1.115 17 I CA 0.790 62.121 61.300 0.051 0.000 1.392 17 I CB -1.162 36.856 38.000 0.031 0.000 1.065 17 I HN 0.375 nan 8.210 nan 0.000 0.418 18 W N 2.971 124.254 121.300 -0.028 0.000 2.342 18 W HA -0.195 4.465 4.660 0.000 0.000 0.297 18 W C 0.824 177.319 176.519 -0.039 0.000 1.213 18 W CA 0.984 58.305 57.345 -0.040 0.000 1.251 18 W CB -0.153 29.292 29.460 -0.025 0.000 1.136 18 W HN 0.095 nan 8.180 nan 0.000 0.526 19 K N 2.129 122.701 120.400 0.287 0.000 2.187 19 K HA 0.021 4.341 4.320 0.000 0.000 0.242 19 K C 0.493 177.125 176.600 0.054 0.000 1.179 19 K CA -0.164 56.233 56.287 0.182 0.000 1.097 19 K CB -0.350 32.240 32.500 0.149 0.000 1.634 19 K HN 0.196 nan 8.250 nan 0.000 0.335 20 N N 0.735 119.426 118.700 -0.015 0.000 3.121 20 N HA 0.168 4.908 4.740 0.000 0.000 0.324 20 N C 0.087 175.567 175.510 -0.051 0.000 1.372 20 N CA -0.566 52.455 53.050 -0.050 0.000 0.671 20 N CB 0.468 38.894 38.487 -0.101 0.000 1.310 20 N HN -0.039 nan 8.380 nan 0.000 0.494 21 K N -0.335 120.022 120.400 -0.071 0.000 3.012 21 K HA 0.233 4.553 4.320 0.000 0.000 0.207 21 K C -1.215 175.341 176.600 -0.073 0.000 1.130 21 K CA -0.079 56.173 56.287 -0.058 0.000 1.021 21 K CB -0.006 32.469 32.500 -0.041 0.000 0.736 21 K HN 0.608 nan 8.250 nan 0.000 0.448 22 T N 1.507 115.996 114.554 -0.108 0.000 3.233 22 T HA 0.144 4.494 4.350 0.000 0.000 0.324 22 T C -0.588 174.007 174.700 -0.175 0.000 0.992 22 T CA -0.426 61.600 62.100 -0.123 0.000 1.414 22 T CB 0.605 69.396 68.868 -0.128 0.000 0.935 22 T HN 0.224 nan 8.240 nan 0.000 0.544 23 E N 2.016 122.139 120.200 -0.129 0.000 2.651 23 E HA -0.014 4.336 4.350 0.000 0.000 0.272 23 E C 0.454 176.947 176.600 -0.178 0.000 1.382 23 E CA 0.228 56.554 56.400 -0.123 0.000 1.231 23 E CB 0.440 30.106 29.700 -0.056 0.000 0.989 23 E HN 0.560 nan 8.360 nan 0.000 0.504 24 K N -0.287 120.047 120.400 -0.110 0.000 2.295 24 K HA 0.707 5.027 4.320 0.000 0.000 0.239 24 K C -0.619 175.967 176.600 -0.023 0.000 0.991 24 K CA -0.736 55.489 56.287 -0.104 0.000 0.845 24 K CB 1.432 33.942 32.500 0.017 0.000 1.197 24 K HN 0.361 nan 8.250 nan 0.000 0.441 25 I N 0.552 121.111 120.570 -0.019 0.000 2.934 25 I HA 0.210 4.380 4.170 0.000 0.000 0.306 25 I C -0.513 175.636 176.117 0.054 0.000 1.110 25 I CA -1.407 59.904 61.300 0.019 0.000 1.019 25 I CB 2.144 40.151 38.000 0.011 0.000 1.227 25 I HN 0.593 nan 8.210 nan 0.000 0.434 26 N N 2.152 120.896 118.700 0.074 0.000 2.483 26 N HA 0.042 4.782 4.740 0.000 0.000 0.264 26 N C 0.847 176.432 175.510 0.126 0.000 1.197 26 N CA 0.262 53.369 53.050 0.094 0.000 0.927 26 N CB 1.333 39.871 38.487 0.084 0.000 1.065 26 N HN 0.605 nan 8.380 nan 0.000 0.461 27 T N 1.620 116.258 114.554 0.139 0.000 2.759 27 T HA -0.125 4.225 4.350 0.000 0.000 0.269 27 T C 1.453 176.298 174.700 0.242 0.000 1.042 27 T CA 0.974 63.191 62.100 0.194 0.000 1.140 27 T CB 0.144 69.120 68.868 0.180 0.000 0.864 27 T HN 0.490 nan 8.240 nan 0.000 0.455 28 E N 0.932 121.239 120.200 0.179 0.000 2.085 28 E HA -0.065 4.285 4.350 0.000 0.000 0.194 28 E C 2.231 178.911 176.600 0.133 0.000 0.994 28 E CA 0.706 57.193 56.400 0.146 0.000 0.801 28 E CB -0.446 29.310 29.700 0.093 0.000 0.743 28 E HN 0.434 nan 8.360 nan 0.000 0.453 29 L N 0.114 121.420 121.223 0.138 0.000 2.017 29 L HA -0.179 4.161 4.340 0.000 0.000 0.208 29 L C 2.483 179.459 176.870 0.177 0.000 1.073 29 L CA 1.215 56.131 54.840 0.126 0.000 0.745 29 L CB -0.239 41.890 42.059 0.116 0.000 0.894 29 L HN 0.058 nan 8.230 nan 0.000 0.432 30 F N -0.132 119.860 119.950 0.070 0.000 2.113 30 F HA -0.235 4.292 4.527 0.000 0.000 0.297 30 F C 2.629 178.502 175.800 0.122 0.000 1.103 30 F CA 2.084 60.132 58.000 0.080 0.000 1.248 30 F CB -0.589 38.449 39.000 0.064 0.000 0.999 30 F HN 0.020 nan 8.300 nan 0.000 0.475 31 T N 0.565 115.249 114.554 0.218 0.000 2.788 31 T HA -0.165 4.185 4.350 0.000 0.000 0.268 31 T C 2.139 176.898 174.700 0.098 0.000 1.044 31 T CA 1.771 63.960 62.100 0.148 0.000 1.139 31 T CB -0.457 68.579 68.868 0.280 0.000 0.867 31 T HN 0.334 nan 8.240 nan 0.000 0.454 32 L N 0.559 121.824 121.223 0.069 0.000 2.093 32 L HA -0.054 4.286 4.340 0.000 0.000 0.208 32 L C 2.873 179.741 176.870 -0.002 0.000 1.085 32 L CA 1.597 56.452 54.840 0.026 0.000 0.755 32 L CB -0.695 41.367 42.059 0.006 0.000 0.904 32 L HN 0.368 nan 8.230 nan 0.000 0.435 33 T N -1.707 112.836 114.554 -0.019 0.000 2.788 33 T HA -0.247 4.103 4.350 0.000 0.000 0.268 33 T C 1.655 176.323 174.700 -0.053 0.000 1.044 33 T CA 1.179 63.258 62.100 -0.035 0.000 1.139 33 T CB -0.405 68.443 68.868 -0.033 0.000 0.867 33 T HN 0.251 nan 8.240 nan 0.000 0.454 34 Y N 2.264 122.426 120.300 -0.231 0.000 2.184 34 Y HA 0.120 4.670 4.550 0.000 0.000 0.290 34 Y C 2.605 178.442 175.900 -0.103 0.000 1.129 34 Y CA 0.877 58.839 58.100 -0.229 0.000 1.144 34 Y CB -0.949 37.307 38.460 -0.339 0.000 0.995 34 Y HN 0.183 nan 8.280 nan 0.000 0.513 35 G N -1.303 107.458 108.800 -0.065 0.000 2.442 35 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 35 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 35 G C 1.952 176.793 174.900 -0.099 0.000 1.141 35 G CA 1.147 46.244 45.100 -0.005 0.000 0.763 35 G HN 0.466 nan 8.290 nan 0.000 0.554 36 S N -0.000 115.643 115.700 -0.094 0.000 2.368 36 S HA -0.112 4.358 4.470 0.000 0.000 0.225 36 S C 2.315 176.838 174.600 -0.129 0.000 1.030 36 S CA 1.247 59.395 58.200 -0.086 0.000 0.999 36 S CB -0.232 62.932 63.200 -0.060 0.000 0.844 36 S HN 0.178 nan 8.310 nan 0.000 0.459 37 I N 1.361 121.817 120.570 -0.190 0.000 2.315 37 I HA -0.025 4.145 4.170 0.000 0.000 0.248 37 I C 2.156 178.119 176.117 -0.256 0.000 1.117 37 I CA 0.949 62.132 61.300 -0.195 0.000 1.404 37 I CB -0.467 37.438 38.000 -0.158 0.000 1.071 37 I HN 0.179 nan 8.210 nan 0.000 0.419 38 V N 0.803 120.464 119.914 -0.420 0.000 2.307 38 V HA -0.251 3.869 4.120 0.000 0.000 0.245 38 V C 2.681 178.697 176.094 -0.129 0.000 1.045 38 V CA 1.772 63.861 62.300 -0.351 0.000 1.024 38 V CB -1.376 30.134 31.823 -0.522 0.000 0.651 38 V HN 0.518 nan 8.190 nan 0.000 0.449 39 A N -0.459 122.310 122.820 -0.084 0.000 1.898 39 A HA -0.269 4.051 4.320 0.000 0.000 0.216 39 A C 2.180 179.728 177.584 -0.060 0.000 1.181 39 A CA 2.051 54.069 52.037 -0.032 0.000 0.620 39 A CB -0.569 18.419 19.000 -0.020 0.000 0.819 39 A HN 0.516 nan 8.150 nan 0.000 0.442 40 Q N 0.246 119.992 119.800 -0.091 0.000 2.061 40 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 40 Q C 1.838 177.749 176.000 -0.149 0.000 0.984 40 Q CA 1.858 57.599 55.803 -0.105 0.000 0.846 40 Q CB -0.643 28.032 28.738 -0.106 0.000 0.902 40 Q HN 0.647 nan 8.270 nan 0.000 0.421 41 L N -0.679 120.440 121.223 -0.174 0.000 2.083 41 L HA -0.246 4.094 4.340 0.000 0.000 0.209 41 L C 2.551 179.294 176.870 -0.212 0.000 1.083 41 L CA 1.044 55.725 54.840 -0.265 0.000 0.752 41 L CB -0.571 41.366 42.059 -0.204 0.000 0.899 41 L HN 0.346 nan 8.230 nan 0.000 0.433 42 C N -0.722 118.532 119.300 -0.078 0.000 2.413 42 C HA -0.214 4.246 4.460 0.000 0.000 0.276 42 C C 2.862 177.829 174.990 -0.038 0.000 1.236 42 C CA 0.813 59.833 59.018 0.003 0.000 1.735 42 C CB -0.743 27.041 27.740 0.074 0.000 2.031 42 C HN 0.525 nan 8.230 nan 0.000 0.474 43 Q N 0.705 120.466 119.800 -0.064 0.000 2.096 43 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 43 Q C 1.643 177.583 176.000 -0.101 0.000 0.982 43 Q CA 1.885 57.649 55.803 -0.066 0.000 0.850 43 Q CB -0.115 28.584 28.738 -0.066 0.000 0.901 43 Q HN 0.611 nan 8.270 nan 0.000 0.422 44 D N -0.778 119.504 120.400 -0.197 0.000 2.117 44 D HA -0.177 4.463 4.640 0.000 0.000 0.197 44 D C 0.560 176.759 176.300 -0.168 0.000 0.987 44 D CA 1.293 55.122 54.000 -0.286 0.000 0.829 44 D CB -0.137 40.313 40.800 -0.583 0.000 0.961 44 D HN 0.458 nan 8.370 nan 0.000 0.460 45 Y N -0.049 120.175 120.300 -0.126 0.000 2.583 45 Y HA 0.120 4.670 4.550 0.000 0.000 0.294 45 Y C 0.179 175.988 175.900 -0.152 0.000 1.170 45 Y CA -0.580 57.440 58.100 -0.134 0.000 1.265 45 Y CB 0.150 38.527 38.460 -0.140 0.000 1.119 45 Y HN -0.138 nan 8.280 nan 0.000 0.522 46 E N 1.711 121.915 120.200 0.007 0.000 2.297 46 E HA -0.298 4.052 4.350 0.000 0.000 0.228 46 E C 0.004 176.509 176.600 -0.159 0.000 1.213 46 E CA 0.256 56.621 56.400 -0.058 0.000 0.712 46 E CB -0.814 28.855 29.700 -0.051 0.000 1.202 46 E HN 0.523 nan 8.360 nan 0.000 0.376 47 R N -0.910 119.483 120.500 -0.178 0.000 3.741 47 R HA -0.238 4.102 4.340 0.000 0.000 0.292 47 R C -0.204 175.426 176.300 -1.116 0.000 1.176 47 R CA 1.063 56.887 56.100 -0.459 0.000 0.794 47 R CB -1.477 28.658 30.300 -0.275 0.000 1.213 47 R HN 0.397 nan 8.270 nan 0.000 0.494 48 D N 0.641 120.704 120.400 -0.563 0.000 2.982 48 D HA 0.015 4.655 4.640 0.000 0.000 0.238 48 D C 1.163 177.239 176.300 -0.374 0.000 1.168 48 D CA -0.288 53.413 54.000 -0.499 0.000 0.947 48 D CB -0.585 40.064 40.800 -0.252 0.000 1.147 48 D HN 0.265 nan 8.370 nan 0.000 0.450 49 F N 0.499 120.456 119.950 0.012 0.000 2.074 49 F HA -0.423 4.104 4.527 0.000 0.000 0.289 49 F C 2.222 178.029 175.800 0.011 0.000 1.055 49 F CA 1.492 59.496 58.000 0.006 0.000 1.286 49 F CB -1.081 37.894 39.000 -0.041 0.000 0.999 49 F HN 0.257 nan 8.300 nan 0.000 0.492 50 N N 0.720 119.482 118.700 0.103 0.000 2.069 50 N HA -0.208 4.532 4.740 0.000 0.000 0.191 50 N C 1.678 177.235 175.510 0.078 0.000 1.031 50 N CA 1.832 54.928 53.050 0.076 0.000 0.852 50 N CB -0.322 38.183 38.487 0.029 0.000 1.018 50 N HN 0.332 nan 8.380 nan 0.000 0.423 51 K N -0.393 120.002 120.400 -0.008 0.000 2.103 51 K HA -0.058 4.262 4.320 0.000 0.000 0.207 51 K C 1.764 178.446 176.600 0.138 0.000 1.048 51 K CA 0.903 57.144 56.287 -0.077 0.000 0.930 51 K CB -0.120 32.126 32.500 -0.423 0.000 0.716 51 K HN 0.042 nan 8.250 nan 0.000 0.444 52 V N 2.218 122.283 119.914 0.251 0.000 2.332 52 V HA -0.304 3.816 4.120 0.000 0.000 0.248 52 V C 1.859 178.130 176.094 0.295 0.000 1.055 52 V CA 1.853 64.346 62.300 0.321 0.000 1.038 52 V CB -0.492 31.469 31.823 0.231 0.000 0.651 52 V HN 0.446 nan 8.190 nan 0.000 0.450 53 N N -0.040 118.822 118.700 0.272 0.000 2.069 53 N HA -0.189 4.551 4.740 0.000 0.000 0.191 53 N C 1.579 177.303 175.510 0.356 0.000 1.031 53 N CA 1.786 55.035 53.050 0.332 0.000 0.852 53 N CB -0.405 38.321 38.487 0.398 0.000 1.018 53 N HN 0.540 nan 8.380 nan 0.000 0.423 54 D N 0.171 120.750 120.400 0.298 0.000 2.097 54 D HA -0.162 4.478 4.640 0.000 0.000 0.195 54 D C 1.799 178.224 176.300 0.208 0.000 0.989 54 D CA 0.955 55.099 54.000 0.238 0.000 0.827 54 D CB -0.257 40.626 40.800 0.138 0.000 0.966 54 D HN 0.402 nan 8.370 nan 0.000 0.456 55 H N 0.892 120.071 119.070 0.181 0.000 2.395 55 H HA 0.016 4.572 4.556 0.000 0.000 0.299 55 H C 2.448 177.884 175.328 0.179 0.000 1.070 55 H CA 0.558 56.727 56.048 0.202 0.000 1.356 55 H CB -0.018 29.987 29.762 0.406 0.000 1.401 55 H HN 0.118 nan 8.280 nan 0.000 0.524 56 L N -0.131 121.283 121.223 0.318 0.000 2.093 56 L HA -0.223 4.117 4.340 0.000 0.000 0.208 56 L C 2.579 179.613 176.870 0.274 0.000 1.085 56 L CA 1.351 56.351 54.840 0.267 0.000 0.755 56 L CB -0.639 41.576 42.059 0.261 0.000 0.904 56 L HN 0.360 nan 8.230 nan 0.000 0.435 57 Y N 0.332 120.725 120.300 0.155 0.000 2.145 57 Y HA -0.329 4.221 4.550 0.000 0.000 0.286 57 Y C 2.945 178.904 175.900 0.097 0.000 1.145 57 Y CA 1.324 59.505 58.100 0.135 0.000 1.148 57 Y CB 0.055 38.601 38.460 0.143 0.000 0.981 57 Y HN 0.302 nan 8.280 nan 0.000 0.507 58 S N 0.526 116.177 115.700 -0.081 0.000 2.382 58 S HA -0.317 4.153 4.470 0.000 0.000 0.228 58 S C 2.040 176.639 174.600 -0.002 0.000 1.027 58 S CA 1.489 59.583 58.200 -0.178 0.000 0.991 58 S CB -0.708 62.341 63.200 -0.251 0.000 0.823 58 S HN 0.696 nan 8.310 nan 0.000 0.469 59 M N 1.591 121.185 119.600 -0.009 0.000 2.086 59 M HA 0.057 4.537 4.480 0.000 0.000 0.261 59 M C 2.283 178.648 176.300 0.109 0.000 1.067 59 M CA 1.815 57.133 55.300 0.030 0.000 1.116 59 M CB -0.827 31.802 32.600 0.047 0.000 1.348 59 M HN 0.520 nan 8.290 nan 0.000 0.407 60 G N -1.191 107.711 108.800 0.171 0.000 2.422 60 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 60 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 60 G C 1.296 176.298 174.900 0.169 0.000 1.146 60 G CA 1.005 46.204 45.100 0.165 0.000 0.769 60 G HN 0.627 nan 8.290 nan 0.000 0.547 61 Y N 1.989 122.357 120.300 0.113 0.000 2.163 61 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 61 Y C 2.599 178.515 175.900 0.026 0.000 1.136 61 Y CA 1.883 60.032 58.100 0.082 0.000 1.147 61 Y CB -0.189 38.309 38.460 0.063 0.000 0.987 61 Y HN 0.139 nan 8.280 nan 0.000 0.509 62 N N 0.777 119.550 118.700 0.121 0.000 2.149 62 N HA -0.189 4.551 4.740 0.000 0.000 0.188 62 N C 1.808 177.270 175.510 -0.080 0.000 1.019 62 N CA 1.939 54.992 53.050 0.005 0.000 0.857 62 N CB -0.407 38.127 38.487 0.079 0.000 0.997 62 N HN 0.487 nan 8.380 nan 0.000 0.426 63 I N 0.148 120.696 120.570 -0.036 0.000 2.202 63 I HA -0.120 4.050 4.170 0.000 0.000 0.242 63 I C 2.348 178.409 176.117 -0.094 0.000 1.091 63 I CA 1.158 62.435 61.300 -0.037 0.000 1.368 63 I CB -0.541 37.460 38.000 0.001 0.000 1.058 63 I HN 0.145 nan 8.210 nan 0.000 0.410 64 G N -0.095 108.625 108.800 -0.134 0.000 2.442 64 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 64 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 64 G C 1.688 176.463 174.900 -0.207 0.000 1.141 64 G CA 0.987 45.984 45.100 -0.172 0.000 0.763 64 G HN 0.407 nan 8.290 nan 0.000 0.554 65 C N 0.196 119.310 119.300 -0.310 0.000 2.453 65 C HA 0.036 4.497 4.460 0.000 0.000 0.277 65 C C 2.998 177.910 174.990 -0.130 0.000 1.262 65 C CA 0.818 59.677 59.018 -0.265 0.000 1.718 65 C CB -0.819 26.700 27.740 -0.368 0.000 2.031 65 C HN 0.481 nan 8.230 nan 0.000 0.480 66 R N 0.448 120.886 120.500 -0.103 0.000 2.092 66 R HA -0.071 4.269 4.340 0.000 0.000 0.231 66 R C 2.038 178.330 176.300 -0.013 0.000 1.119 66 R CA 0.914 56.989 56.100 -0.042 0.000 0.970 66 R CB -0.552 29.733 30.300 -0.026 0.000 0.864 66 R HN 0.392 nan 8.270 nan 0.000 0.440 67 L N 1.507 122.709 121.223 -0.035 0.000 2.083 67 L HA -0.137 4.203 4.340 0.000 0.000 0.209 67 L C 1.884 178.776 176.870 0.038 0.000 1.083 67 L CA 1.564 56.393 54.840 -0.018 0.000 0.752 67 L CB -0.203 41.769 42.059 -0.145 0.000 0.899 67 L HN 0.110 nan 8.230 nan 0.000 0.433 68 I N -1.263 119.318 120.570 0.019 0.000 2.264 68 I HA -0.220 3.950 4.170 0.000 0.000 0.248 68 I C 2.183 178.386 176.117 0.144 0.000 1.111 68 I CA 1.185 62.549 61.300 0.107 0.000 1.382 68 I CB -1.009 37.029 38.000 0.063 0.000 1.060 68 I HN 0.203 nan 8.210 nan 0.000 0.418 69 E N 1.081 121.331 120.200 0.083 0.000 2.118 69 E HA -0.261 4.089 4.350 0.000 0.000 0.195 69 E C 1.722 178.377 176.600 0.093 0.000 0.992 69 E CA 1.493 57.932 56.400 0.065 0.000 0.804 69 E CB -0.600 29.123 29.700 0.038 0.000 0.741 69 E HN 0.642 nan 8.360 nan 0.000 0.458 70 D N -0.063 120.431 120.400 0.156 0.000 2.097 70 D HA -0.126 4.514 4.640 0.000 0.000 0.197 70 D C 1.808 178.282 176.300 0.291 0.000 0.984 70 D CA 0.554 54.676 54.000 0.202 0.000 0.826 70 D CB -0.046 40.938 40.800 0.307 0.000 0.973 70 D HN 0.080 nan 8.370 nan 0.000 0.460 71 F N 1.121 121.239 119.950 0.280 0.000 2.113 71 F HA -0.140 4.387 4.527 0.000 0.000 0.297 71 F C 2.062 177.939 175.800 0.129 0.000 1.103 71 F CA 0.769 58.948 58.000 0.298 0.000 1.248 71 F CB -0.458 38.699 39.000 0.261 0.000 0.999 71 F HN -0.082 nan 8.300 nan 0.000 0.475 72 L N 0.517 121.693 121.223 -0.078 0.000 2.056 72 L HA -0.073 4.267 4.340 0.000 0.000 0.207 72 L C 2.729 179.495 176.870 -0.174 0.000 1.078 72 L CA 1.958 56.674 54.840 -0.207 0.000 0.749 72 L CB -1.735 40.297 42.059 -0.044 0.000 0.901 72 L HN 0.231 nan 8.230 nan 0.000 0.433 73 A N -0.994 121.778 122.820 -0.080 0.000 1.930 73 A HA -0.211 4.109 4.320 0.000 0.000 0.217 73 A C 2.459 179.986 177.584 -0.095 0.000 1.175 73 A CA 1.485 53.481 52.037 -0.068 0.000 0.627 73 A CB -0.450 18.533 19.000 -0.029 0.000 0.815 73 A HN 0.292 nan 8.150 nan 0.000 0.443 74 R N 0.318 120.757 120.500 -0.101 0.000 2.091 74 R HA -0.089 4.251 4.340 0.000 0.000 0.238 74 R C 0.161 176.369 176.300 -0.155 0.000 1.136 74 R CA 1.893 57.924 56.100 -0.115 0.000 0.959 74 R CB -0.291 29.950 30.300 -0.098 0.000 0.856 74 R HN 0.533 nan 8.270 nan 0.000 0.437 75 T N -2.585 111.814 114.554 -0.259 0.000 3.135 75 T HA 0.666 5.016 4.350 0.000 0.000 0.357 75 T C -0.479 174.057 174.700 -0.272 0.000 1.112 75 T CA -0.448 61.501 62.100 -0.251 0.000 1.290 75 T CB 1.195 69.894 68.868 -0.281 0.000 1.018 75 T HN 0.276 nan 8.240 nan 0.000 0.527 76 A N 4.188 126.908 122.820 -0.168 0.000 2.565 76 A HA 0.598 4.918 4.320 0.000 0.000 0.237 76 A C 0.027 177.535 177.584 -0.126 0.000 1.053 76 A CA 0.092 52.048 52.037 -0.134 0.000 0.755 76 A CB -0.035 18.915 19.000 -0.083 0.000 0.980 76 A HN 0.932 nan 8.150 nan 0.000 0.506 77 L N 2.342 123.497 121.223 -0.113 0.000 2.502 77 L HA 0.538 4.878 4.340 0.000 0.000 0.253 77 L C -2.031 174.818 176.870 -0.035 0.000 1.070 77 L CA -1.779 53.019 54.840 -0.070 0.000 0.871 77 L CB 2.320 44.336 42.059 -0.072 0.000 1.487 77 L HN 0.673 nan 8.230 nan 0.000 0.408 78 P HA 0.238 nan 4.420 nan 0.000 0.279 78 P C -1.337 175.967 177.300 0.006 0.000 1.239 78 P CA -0.653 62.444 63.100 -0.006 0.000 0.789 78 P CB 0.614 32.311 31.700 -0.004 0.000 0.933 79 R N 1.417 121.920 120.500 0.005 0.000 2.435 79 R HA 0.248 4.588 4.340 0.000 0.000 0.325 79 R C 0.013 176.319 176.300 0.010 0.000 1.149 79 R CA -0.566 55.542 56.100 0.013 0.000 0.995 79 R CB -1.386 28.919 30.300 0.008 0.000 1.008 79 R HN 0.327 nan 8.270 nan 0.000 0.470 80 C N 3.159 122.470 119.300 0.017 0.000 2.522 80 C HA -0.055 4.405 4.460 0.000 0.000 0.394 80 C C 1.829 176.817 174.990 -0.003 0.000 1.359 80 C CA -0.377 58.646 59.018 0.008 0.000 1.667 80 C CB 0.043 27.790 27.740 0.011 0.000 2.595 80 C HN 0.781 nan 8.230 nan 0.000 0.604 81 E N 1.382 121.576 120.200 -0.011 0.000 2.051 81 E HA 0.002 4.352 4.350 0.000 0.000 0.189 81 E C 0.753 177.341 176.600 -0.019 0.000 0.979 81 E CA 1.186 57.576 56.400 -0.016 0.000 0.803 81 E CB 0.010 29.696 29.700 -0.023 0.000 0.761 81 E HN 0.695 nan 8.360 nan 0.000 0.451 82 N N -1.035 117.649 118.700 -0.027 0.000 3.316 82 N HA 0.067 4.807 4.740 0.000 0.000 0.300 82 N C 0.586 176.077 175.510 -0.032 0.000 1.567 82 N CA -0.503 52.530 53.050 -0.028 0.000 0.821 82 N CB 0.930 39.394 38.487 -0.039 0.000 1.748 82 N HN -0.083 nan 8.380 nan 0.000 0.603 83 L N 1.682 122.893 121.223 -0.020 0.000 2.079 83 L HA -0.061 4.279 4.340 0.000 0.000 0.210 83 L C 1.814 178.664 176.870 -0.034 0.000 1.081 83 L CA 1.748 56.573 54.840 -0.025 0.000 0.752 83 L CB -0.498 41.600 42.059 0.066 0.000 0.896 83 L HN 0.482 nan 8.230 nan 0.000 0.433 84 V N -0.490 119.396 119.914 -0.048 0.000 2.287 84 V HA -0.279 3.841 4.120 0.000 0.000 0.248 84 V C 2.636 178.685 176.094 -0.076 0.000 1.053 84 V CA 2.059 64.291 62.300 -0.114 0.000 1.027 84 V CB -0.980 30.713 31.823 -0.217 0.000 0.646 84 V HN 0.419 nan 8.190 nan 0.000 0.447 85 K N 0.687 121.049 120.400 -0.064 0.000 2.025 85 K HA -0.110 4.210 4.320 0.000 0.000 0.207 85 K C 2.182 178.765 176.600 -0.029 0.000 1.049 85 K CA 2.119 58.382 56.287 -0.040 0.000 0.933 85 K CB -0.876 31.607 32.500 -0.029 0.000 0.714 85 K HN 0.491 nan 8.250 nan 0.000 0.438 86 T N 0.150 114.680 114.554 -0.040 0.000 2.770 86 T HA -0.125 4.226 4.350 0.000 0.000 0.263 86 T C 1.892 176.549 174.700 -0.072 0.000 1.039 86 T CA 1.613 63.692 62.100 -0.035 0.000 1.142 86 T CB -0.478 68.369 68.868 -0.035 0.000 0.868 86 T HN 0.509 nan 8.240 nan 0.000 0.435 87 S N 1.714 117.312 115.700 -0.168 0.000 2.359 87 S HA -0.176 4.294 4.470 0.000 0.000 0.224 87 S C 2.035 176.579 174.600 -0.093 0.000 1.035 87 S CA 1.521 59.558 58.200 -0.272 0.000 1.018 87 S CB -0.510 62.088 63.200 -1.004 0.000 0.876 87 S HN 0.643 nan 8.310 nan 0.000 0.448 88 E N 0.571 120.742 120.200 -0.047 0.000 2.107 88 E HA -0.072 4.278 4.350 0.000 0.000 0.191 88 E C 1.955 178.562 176.600 0.011 0.000 0.982 88 E CA 0.985 57.392 56.400 0.011 0.000 0.809 88 E CB -0.106 29.605 29.700 0.018 0.000 0.756 88 E HN 0.423 nan 8.360 nan 0.000 0.459 89 V N 1.031 120.951 119.914 0.009 0.000 2.307 89 V HA -0.232 3.888 4.120 0.000 0.000 0.245 89 V C 2.373 178.478 176.094 0.018 0.000 1.045 89 V CA 1.412 63.742 62.300 0.050 0.000 1.024 89 V CB -0.323 31.551 31.823 0.085 0.000 0.651 89 V HN 0.318 nan 8.190 nan 0.000 0.449 90 L N 0.506 121.692 121.223 -0.062 0.000 2.017 90 L HA -0.140 4.200 4.340 0.000 0.000 0.208 90 L C 2.778 179.477 176.870 -0.284 0.000 1.073 90 L CA 2.534 57.251 54.840 -0.205 0.000 0.745 90 L CB -0.654 41.267 42.059 -0.229 0.000 0.894 90 L HN 0.529 nan 8.230 nan 0.000 0.432 91 S N -1.178 114.403 115.700 -0.198 0.000 2.357 91 S HA -0.143 4.327 4.470 0.000 0.000 0.221 91 S C 1.982 176.554 174.600 -0.046 0.000 1.031 91 S CA 0.766 58.840 58.200 -0.209 0.000 0.982 91 S CB -0.392 62.753 63.200 -0.092 0.000 0.853 91 S HN 0.375 nan 8.310 nan 0.000 0.458 92 K N 0.762 121.172 120.400 0.018 0.000 2.031 92 K HA 0.099 4.419 4.320 0.000 0.000 0.205 92 K C 2.485 179.158 176.600 0.121 0.000 1.049 92 K CA 1.074 57.405 56.287 0.073 0.000 0.939 92 K CB -1.460 31.082 32.500 0.071 0.000 0.717 92 K HN 0.457 nan 8.250 nan 0.000 0.438 93 C N 1.029 120.409 119.300 0.132 0.000 2.476 93 C HA 0.056 4.516 4.460 0.000 0.000 0.278 93 C C 2.981 178.150 174.990 0.298 0.000 1.274 93 C CA 0.938 60.090 59.018 0.224 0.000 1.713 93 C CB -0.831 27.087 27.740 0.296 0.000 2.039 93 C HN 0.579 nan 8.230 nan 0.000 0.484 94 A N -0.562 122.346 122.820 0.146 0.000 1.872 94 A HA -0.043 4.277 4.320 0.000 0.000 0.214 94 A C 1.852 179.746 177.584 0.518 0.000 1.187 94 A CA 1.389 53.493 52.037 0.111 0.000 0.614 94 A CB -0.747 17.999 19.000 -0.424 0.000 0.826 94 A HN 0.483 nan 8.150 nan 0.000 0.442 95 F N 0.142 120.135 119.950 0.073 0.000 2.206 95 F HA -0.007 4.521 4.527 0.000 0.000 0.298 95 F C 2.157 178.057 175.800 0.166 0.000 1.090 95 F CA 1.443 59.505 58.000 0.104 0.000 1.323 95 F CB -0.592 38.430 39.000 0.038 0.000 1.028 95 F HN 0.147 nan 8.300 nan 0.000 0.492 96 K N 0.977 121.592 120.400 0.359 0.000 2.097 96 K HA -0.100 4.220 4.320 0.000 0.000 0.206 96 K C 1.861 178.638 176.600 0.295 0.000 1.049 96 K CA 1.328 57.807 56.287 0.319 0.000 0.933 96 K CB -0.565 32.096 32.500 0.269 0.000 0.717 96 K HN 0.254 nan 8.250 nan 0.000 0.442 97 I N -0.795 119.901 120.570 0.210 0.000 2.286 97 I HA -0.173 3.997 4.170 0.000 0.000 0.245 97 I C 1.455 177.346 176.117 -0.376 0.000 1.104 97 I CA 1.094 62.342 61.300 -0.087 0.000 1.397 97 I CB -0.233 37.683 38.000 -0.141 0.000 1.072 97 I HN -0.010 nan 8.210 nan 0.000 0.417 98 F N 0.700 120.602 119.950 -0.080 0.000 2.530 98 F HA 0.291 4.818 4.527 0.000 0.000 0.292 98 F C 0.854 176.499 175.800 -0.258 0.000 1.109 98 F CA 0.434 58.321 58.000 -0.189 0.000 1.450 98 F CB -0.100 38.802 39.000 -0.163 0.000 1.114 98 F HN -0.176 nan 8.300 nan 0.000 0.560 99 L N -1.320 119.904 121.223 0.002 0.000 2.359 99 L HA 0.349 4.689 4.340 0.000 0.000 0.256 99 L C -0.071 176.903 176.870 0.174 0.000 1.026 99 L CA -0.755 54.066 54.840 -0.030 0.000 0.828 99 L CB 1.757 43.735 42.059 -0.135 0.000 1.406 99 L HN -0.243 nan 8.230 nan 0.000 0.413 100 N N 0.913 119.765 118.700 0.253 0.000 2.597 100 N HA 0.305 5.045 4.740 0.000 0.000 0.269 100 N C -1.054 174.563 175.510 0.177 0.000 1.204 100 N CA -0.295 52.962 53.050 0.345 0.000 0.947 100 N CB 0.015 38.636 38.487 0.223 0.000 1.258 100 N HN 0.425 nan 8.380 nan 0.000 0.508 101 I N -2.059 118.617 120.570 0.177 0.000 2.646 101 I HA 0.496 4.666 4.170 0.000 0.000 0.299 101 I C -0.257 176.006 176.117 0.244 0.000 1.036 101 I CA -1.084 60.317 61.300 0.168 0.000 1.074 101 I CB 1.807 39.887 38.000 0.133 0.000 1.258 101 I HN -0.095 nan 8.210 nan 0.000 0.430 102 T N 1.519 116.188 114.554 0.192 0.000 3.077 102 T HA 0.549 4.899 4.350 0.000 0.000 0.359 102 T C -2.713 172.062 174.700 0.125 0.000 1.108 102 T CA -1.240 60.963 62.100 0.171 0.000 1.170 102 T CB 0.763 69.705 68.868 0.123 0.000 1.045 102 T HN 0.651 nan 8.240 nan 0.000 0.505 103 P HA 0.181 nan 4.420 nan 0.000 0.271 103 P C -0.520 176.804 177.300 0.040 0.000 1.220 103 P CA -0.346 62.796 63.100 0.070 0.000 0.768 103 P CB 0.647 32.375 31.700 0.047 0.000 0.848 104 N N 5.315 124.044 118.700 0.047 0.000 2.415 104 N HA 0.062 4.802 4.740 0.000 0.000 0.250 104 N C 0.764 176.314 175.510 0.066 0.000 1.127 104 N CA -0.506 52.580 53.050 0.060 0.000 0.945 104 N CB 0.418 38.941 38.487 0.061 0.000 1.196 104 N HN 0.323 nan 8.380 nan 0.000 0.499 105 I N 0.054 120.684 120.570 0.101 0.000 2.996 105 I HA 0.028 4.198 4.170 0.000 0.000 0.311 105 I C -0.363 175.851 176.117 0.163 0.000 1.219 105 I CA 0.469 61.863 61.300 0.158 0.000 1.452 105 I CB -1.007 37.178 38.000 0.309 0.000 1.319 105 I HN 0.472 nan 8.210 nan 0.000 0.564 106 T N 3.830 118.414 114.554 0.050 0.000 2.661 106 T HA 0.263 4.613 4.350 0.000 0.000 0.305 106 T C -0.093 174.565 174.700 -0.070 0.000 1.441 106 T CA -0.636 61.510 62.100 0.077 0.000 0.999 106 T CB 0.813 69.724 68.868 0.072 0.000 1.650 106 T HN 0.946 nan 8.240 nan 0.000 0.489 107 N N 0.682 119.417 118.700 0.058 0.000 2.573 107 N HA -0.143 4.597 4.740 0.000 0.000 0.280 107 N C -1.434 174.075 175.510 -0.003 0.000 1.187 107 N CA 0.460 53.538 53.050 0.046 0.000 0.717 107 N CB -0.509 37.970 38.487 -0.013 0.000 0.899 107 N HN 0.531 nan 8.380 nan 0.000 0.546 108 W N 1.207 122.565 121.300 0.097 0.000 2.359 108 W HA 0.439 5.099 4.660 0.000 0.000 0.344 108 W C 1.061 177.638 176.519 0.097 0.000 1.170 108 W CA -0.295 57.111 57.345 0.102 0.000 1.296 108 W CB 1.028 30.528 29.460 0.067 0.000 1.197 108 W HN 0.272 nan 8.180 nan 0.000 0.618 109 S N 1.600 117.500 115.700 0.334 0.000 2.509 109 S HA 0.183 4.653 4.470 0.000 0.000 0.297 109 S C 1.276 175.968 174.600 0.154 0.000 1.118 109 S CA -0.740 57.575 58.200 0.192 0.000 1.074 109 S CB 0.298 63.501 63.200 0.005 0.000 1.038 109 S HN 0.578 nan 8.310 nan 0.000 0.498 110 H N 5.218 124.366 119.070 0.130 0.000 2.296 110 H HA -0.171 4.385 4.556 0.000 0.000 0.291 110 H C 1.451 176.831 175.328 0.086 0.000 1.074 110 H CA 2.114 58.217 56.048 0.092 0.000 1.176 110 H CB -1.681 28.121 29.762 0.066 0.000 1.357 110 H HN 0.804 nan 8.280 nan 0.000 0.520 111 N N 2.947 121.509 118.700 -0.229 0.000 2.661 111 N HA -0.237 4.503 4.740 0.000 0.000 0.196 111 N C 0.789 176.278 175.510 -0.035 0.000 1.129 111 N CA 1.603 54.587 53.050 -0.110 0.000 0.938 111 N CB -0.447 37.930 38.487 -0.182 0.000 0.966 111 N HN 0.802 nan 8.380 nan 0.000 0.450 112 K N -1.526 118.884 120.400 0.017 0.000 3.088 112 K HA -0.200 4.120 4.320 0.000 0.000 0.273 112 K C -0.817 175.845 176.600 0.103 0.000 1.111 112 K CA 1.630 57.981 56.287 0.108 0.000 0.803 112 K CB -1.841 30.692 32.500 0.056 0.000 1.226 112 K HN 0.066 nan 8.250 nan 0.000 0.485 113 D N 0.227 120.650 120.400 0.038 0.000 2.350 113 D HA 0.077 4.717 4.640 0.000 0.000 0.213 113 D C 0.022 176.338 176.300 0.026 0.000 1.031 113 D CA 0.793 54.805 54.000 0.019 0.000 0.861 113 D CB 0.603 41.392 40.800 -0.018 0.000 0.926 113 D HN 0.478 nan 8.370 nan 0.000 0.520 114 T N -0.333 114.256 114.554 0.058 0.000 2.802 114 T HA 0.522 4.872 4.350 0.000 0.000 0.311 114 T C -1.128 173.541 174.700 -0.052 0.000 1.405 114 T CA -0.871 61.233 62.100 0.008 0.000 1.016 114 T CB 1.965 70.813 68.868 -0.033 0.000 1.352 114 T HN 0.052 nan 8.240 nan 0.000 0.498 115 F N -1.331 118.282 119.950 -0.562 0.000 2.703 115 F HA 0.792 5.319 4.527 0.000 0.000 0.308 115 F C -0.931 174.532 175.800 -0.561 0.000 1.126 115 F CA -1.027 56.458 58.000 -0.859 0.000 0.959 115 F CB 0.962 38.886 39.000 -1.793 0.000 1.297 115 F HN 0.454 nan 8.300 nan 0.000 0.441 116 S N 1.846 117.157 115.700 -0.649 0.000 2.654 116 S HA 0.595 5.065 4.470 0.000 0.000 0.283 116 S C -0.153 174.092 174.600 -0.592 0.000 1.180 116 S CA -0.810 57.041 58.200 -0.581 0.000 1.021 116 S CB 1.582 64.615 63.200 -0.278 0.000 1.018 116 S HN 0.674 nan 8.310 nan 0.000 0.532 117 L N 2.173 123.087 121.223 -0.515 0.000 3.108 117 L HA 0.384 4.724 4.340 0.000 0.000 0.251 117 L C -0.337 176.429 176.870 -0.173 0.000 1.315 117 L CA -0.214 54.410 54.840 -0.360 0.000 1.048 117 L CB -0.319 41.481 42.059 -0.430 0.000 1.432 117 L HN 0.593 nan 8.230 nan 0.000 0.543 118 I N 1.562 122.059 120.570 -0.122 0.000 3.153 118 I HA -0.203 3.967 4.170 0.000 0.000 0.330 118 I C -0.153 175.965 176.117 0.003 0.000 1.198 118 I CA 0.823 62.100 61.300 -0.038 0.000 1.475 118 I CB 0.265 38.257 38.000 -0.014 0.000 1.295 118 I HN 0.188 nan 8.210 nan 0.000 0.540 119 L N 6.248 127.494 121.223 0.039 0.000 2.434 119 L HA 0.401 4.741 4.340 0.000 0.000 0.260 119 L C -0.418 176.495 176.870 0.071 0.000 0.983 119 L CA -0.110 54.772 54.840 0.069 0.000 0.820 119 L CB 1.899 44.019 42.059 0.102 0.000 1.361 119 L HN 0.602 nan 8.230 nan 0.000 0.410 120 D N 0.304 120.745 120.400 0.068 0.000 3.032 120 D HA 0.143 4.783 4.640 0.000 0.000 0.280 120 D C -0.452 175.883 176.300 0.058 0.000 1.381 120 D CA 0.472 54.505 54.000 0.055 0.000 1.068 120 D CB 0.453 41.279 40.800 0.043 0.000 1.148 120 D HN 0.689 nan 8.370 nan 0.000 0.401 121 E N 1.064 121.301 120.200 0.062 0.000 2.104 121 E HA 0.141 4.491 4.350 0.000 0.000 0.278 121 E C -0.815 175.834 176.600 0.082 0.000 1.127 121 E CA -0.091 56.347 56.400 0.062 0.000 0.897 121 E CB 0.420 30.155 29.700 0.059 0.000 1.043 121 E HN 0.108 nan 8.360 nan 0.000 0.410 122 N N 5.058 123.810 118.700 0.087 0.000 2.800 122 N HA 0.134 4.874 4.740 0.000 0.000 0.240 122 N C -1.883 173.705 175.510 0.130 0.000 1.096 122 N CA -2.435 50.682 53.050 0.112 0.000 0.877 122 N CB 0.905 39.474 38.487 0.137 0.000 1.138 122 N HN 0.164 nan 8.380 nan 0.000 0.509 123 P HA -0.172 nan 4.420 nan 0.000 0.216 123 P C 1.470 178.923 177.300 0.255 0.000 1.150 123 P CA 0.462 63.675 63.100 0.189 0.000 0.837 123 P CB 0.494 32.305 31.700 0.184 0.000 0.786 124 L N -0.835 120.528 121.223 0.232 0.000 2.450 124 L HA -0.038 4.302 4.340 0.000 0.000 0.225 124 L C 1.081 178.200 176.870 0.414 0.000 1.145 124 L CA 1.547 56.512 54.840 0.209 0.000 0.801 124 L CB -0.945 41.120 42.059 0.009 0.000 0.924 124 L HN 0.049 nan 8.230 nan 0.000 0.447 125 A N -1.965 121.062 122.820 0.345 0.000 3.411 125 A HA 0.217 4.537 4.320 0.000 0.000 0.238 125 A C 0.654 178.330 177.584 0.153 0.000 1.140 125 A CA -0.382 51.841 52.037 0.310 0.000 0.980 125 A CB -0.475 18.689 19.000 0.275 0.000 1.371 125 A HN 0.152 nan 8.150 nan 0.000 0.700 126 D N -0.056 120.466 120.400 0.204 0.000 2.264 126 D HA -0.009 4.631 4.640 0.000 0.000 0.208 126 D C -0.450 175.680 176.300 -0.284 0.000 0.966 126 D CA 1.506 55.517 54.000 0.018 0.000 0.864 126 D CB 0.129 40.998 40.800 0.115 0.000 0.933 126 D HN 0.522 nan 8.370 nan 0.000 0.499 127 F N 0.231 120.178 119.950 -0.004 0.000 2.382 127 F HA 0.179 4.706 4.527 0.000 0.000 0.361 127 F C 0.441 176.173 175.800 -0.113 0.000 1.109 127 F CA -0.935 57.041 58.000 -0.040 0.000 1.031 127 F CB 1.796 40.785 39.000 -0.019 0.000 1.234 127 F HN -0.395 nan 8.300 nan 0.000 0.445 128 V N 4.091 123.975 119.914 -0.051 0.000 1.959 128 V HA 0.047 4.167 4.120 0.000 0.000 0.242 128 V C 0.477 176.524 176.094 -0.078 0.000 1.613 128 V CA 0.359 62.598 62.300 -0.101 0.000 1.566 128 V CB -0.574 31.190 31.823 -0.099 0.000 1.547 128 V HN 0.673 nan 8.190 nan 0.000 0.503 129 E N 4.158 124.302 120.200 -0.092 0.000 2.325 129 E HA 0.217 4.567 4.350 0.000 0.000 0.295 129 E C -0.321 176.211 176.600 -0.113 0.000 1.461 129 E CA -0.220 56.139 56.400 -0.068 0.000 1.698 129 E CB -0.210 29.472 29.700 -0.030 0.000 1.496 129 E HN 0.491 nan 8.360 nan 0.000 0.474 130 L N 3.856 125.001 121.223 -0.129 0.000 2.295 130 L HA 0.302 4.642 4.340 0.000 0.000 0.288 130 L C -2.008 174.788 176.870 -0.123 0.000 1.079 130 L CA -1.659 53.096 54.840 -0.141 0.000 0.830 130 L CB 0.521 42.492 42.059 -0.148 0.000 1.200 130 L HN 0.262 nan 8.230 nan 0.000 0.438 131 P HA 0.074 nan 4.420 nan 0.000 0.276 131 P C 1.012 178.208 177.300 -0.172 0.000 1.264 131 P CA -0.509 62.519 63.100 -0.120 0.000 0.769 131 P CB 0.867 32.515 31.700 -0.088 0.000 0.840 132 M N 2.028 121.551 119.600 -0.129 0.000 2.320 132 M HA -0.239 4.241 4.480 0.000 0.000 0.246 132 M C 1.141 177.335 176.300 -0.177 0.000 1.116 132 M CA 1.976 57.199 55.300 -0.129 0.000 1.028 132 M CB -1.536 31.015 32.600 -0.081 0.000 1.371 132 M HN 0.460 nan 8.290 nan 0.000 0.403 133 D N -1.349 118.906 120.400 -0.241 0.000 2.366 133 D HA 0.150 4.790 4.640 0.000 0.000 0.205 133 D C 1.491 177.311 176.300 -0.800 0.000 1.022 133 D CA 1.079 54.884 54.000 -0.325 0.000 0.868 133 D CB -0.072 40.648 40.800 -0.133 0.000 0.953 133 D HN 0.353 nan 8.370 nan 0.000 0.514 134 A N 0.408 122.697 122.820 -0.886 0.000 2.127 134 A HA 0.273 4.593 4.320 0.000 0.000 0.204 134 A C 2.018 179.292 177.584 -0.518 0.000 1.243 134 A CA 0.081 51.459 52.037 -1.099 0.000 0.887 134 A CB -0.365 18.029 19.000 -1.010 0.000 0.933 134 A HN 0.149 nan 8.150 nan 0.000 0.479 135 M N -0.474 118.911 119.600 -0.359 0.000 2.706 135 M HA -0.033 4.447 4.480 0.000 0.000 0.251 135 M C 0.584 176.758 176.300 -0.209 0.000 1.070 135 M CA 1.040 56.197 55.300 -0.239 0.000 1.073 135 M CB 0.023 32.518 32.600 -0.175 0.000 1.449 135 M HN 0.041 nan 8.290 nan 0.000 0.531 136 K N -0.269 119.991 120.400 -0.235 0.000 2.355 136 K HA 0.193 4.513 4.320 0.000 0.000 0.198 136 K C 0.325 176.803 176.600 -0.203 0.000 1.039 136 K CA 0.533 56.715 56.287 -0.175 0.000 1.075 136 K CB 0.779 33.198 32.500 -0.135 0.000 0.870 136 K HN 0.381 nan 8.250 nan 0.000 0.540 137 S N 0.007 115.537 115.700 -0.283 0.000 2.855 137 S HA 0.377 4.847 4.470 0.000 0.000 0.140 137 S C -0.688 173.674 174.600 -0.397 0.000 1.025 137 S CA -0.886 57.111 58.200 -0.339 0.000 1.053 137 S CB -0.630 62.464 63.200 -0.177 0.000 1.695 137 S HN 0.128 nan 8.310 nan 0.000 0.502 138 L N 1.221 122.105 121.223 -0.565 0.000 2.787 138 L HA 0.539 4.879 4.340 0.000 0.000 0.260 138 L C -1.918 174.687 176.870 -0.442 0.000 0.921 138 L CA -0.382 54.209 54.840 -0.413 0.000 0.984 138 L CB 0.983 42.951 42.059 -0.153 0.000 1.519 138 L HN 0.602 nan 8.230 nan 0.000 0.452 139 W N 4.612 125.900 121.300 -0.020 0.000 2.349 139 W HA 0.227 4.887 4.660 0.000 0.000 0.309 139 W C 0.292 176.762 176.519 -0.083 0.000 1.083 139 W CA -0.497 56.738 57.345 -0.183 0.000 1.224 139 W CB 1.057 30.306 29.460 -0.353 0.000 1.256 139 W HN 0.661 nan 8.180 nan 0.000 0.461 140 Y N 2.052 122.347 120.300 -0.008 0.000 2.286 140 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 140 Y C 1.810 177.827 175.900 0.195 0.000 1.124 140 Y CA 1.717 59.862 58.100 0.075 0.000 1.178 140 Y CB 0.280 38.778 38.460 0.064 0.000 1.010 140 Y HN 0.104 nan 8.280 nan 0.000 0.536 141 S N 1.361 117.165 115.700 0.173 0.000 2.667 141 S HA 0.031 4.501 4.470 0.000 0.000 0.251 141 S C 1.163 176.010 174.600 0.412 0.000 1.075 141 S CA -0.249 58.114 58.200 0.271 0.000 1.130 141 S CB -0.520 62.909 63.200 0.382 0.000 0.795 141 S HN 0.472 nan 8.310 nan 0.000 0.462 142 N N 1.973 120.881 118.700 0.346 0.000 2.149 142 N HA -0.072 4.668 4.740 0.000 0.000 0.188 142 N C 1.587 177.277 175.510 0.300 0.000 1.019 142 N CA 0.954 54.245 53.050 0.402 0.000 0.857 142 N CB -0.118 38.592 38.487 0.373 0.000 0.997 142 N HN 0.485 nan 8.380 nan 0.000 0.426 143 I N 1.061 121.779 120.570 0.247 0.000 2.264 143 I HA -0.242 3.928 4.170 0.000 0.000 0.248 143 I C 2.144 178.318 176.117 0.096 0.000 1.111 143 I CA 0.789 62.194 61.300 0.175 0.000 1.382 143 I CB 0.034 38.102 38.000 0.114 0.000 1.060 143 I HN 0.106 nan 8.210 nan 0.000 0.418 144 L N -0.047 121.216 121.223 0.066 0.000 2.012 144 L HA -0.316 4.024 4.340 0.000 0.000 0.210 144 L C 2.699 179.561 176.870 -0.013 0.000 1.073 144 L CA 1.740 56.587 54.840 0.013 0.000 0.748 144 L CB -0.412 41.678 42.059 0.051 0.000 0.891 144 L HN 0.428 nan 8.230 nan 0.000 0.431 145 C N -0.510 118.760 119.300 -0.050 0.000 2.425 145 C HA -0.105 4.355 4.460 0.000 0.000 0.277 145 C C 2.823 177.724 174.990 -0.149 0.000 1.280 145 C CA 0.785 59.669 59.018 -0.223 0.000 1.744 145 C CB -1.577 25.922 27.740 -0.402 0.000 1.989 145 C HN 0.736 nan 8.230 nan 0.000 0.491 146 G N 0.134 108.965 108.800 0.050 0.000 2.442 146 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 146 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 146 G C 1.669 176.686 174.900 0.196 0.000 1.141 146 G CA 1.246 46.574 45.100 0.379 0.000 0.763 146 G HN 0.407 nan 8.290 nan 0.000 0.554 147 V N 0.795 120.748 119.914 0.064 0.000 2.343 147 V HA -0.112 4.008 4.120 0.000 0.000 0.247 147 V C 2.896 178.958 176.094 -0.053 0.000 1.051 147 V CA 1.410 63.696 62.300 -0.023 0.000 1.036 147 V CB -0.310 31.472 31.823 -0.067 0.000 0.654 147 V HN 0.358 nan 8.190 nan 0.000 0.451 148 L N 0.008 121.199 121.223 -0.054 0.000 2.044 148 L HA -0.156 4.184 4.340 0.000 0.000 0.205 148 L C 2.610 179.439 176.870 -0.068 0.000 1.075 148 L CA 1.813 56.596 54.840 -0.096 0.000 0.747 148 L CB -0.688 41.276 42.059 -0.159 0.000 0.903 148 L HN 0.334 nan 8.230 nan 0.000 0.435 149 K N 1.002 121.395 120.400 -0.011 0.000 2.026 149 K HA -0.112 4.208 4.320 0.000 0.000 0.208 149 K C 1.907 178.601 176.600 0.158 0.000 1.048 149 K CA 1.883 58.224 56.287 0.089 0.000 0.929 149 K CB -0.948 31.695 32.500 0.240 0.000 0.713 149 K HN 0.156 nan 8.250 nan 0.000 0.439 150 G N -0.315 108.578 108.800 0.154 0.000 2.422 150 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 150 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 150 G C 1.713 176.523 174.900 -0.150 0.000 1.146 150 G CA 1.035 46.035 45.100 -0.166 0.000 0.769 150 G HN 0.468 nan 8.290 nan 0.000 0.547 151 S N -0.108 115.529 115.700 -0.105 0.000 2.357 151 S HA 0.032 4.502 4.470 0.000 0.000 0.221 151 S C 2.440 177.009 174.600 -0.051 0.000 1.031 151 S CA 0.942 59.085 58.200 -0.096 0.000 0.982 151 S CB -0.249 62.873 63.200 -0.131 0.000 0.853 151 S HN 0.318 nan 8.310 nan 0.000 0.458 152 L N 1.258 122.454 121.223 -0.044 0.000 2.072 152 L HA 0.019 4.359 4.340 0.000 0.000 0.205 152 L C 2.876 179.748 176.870 0.004 0.000 1.079 152 L CA 1.437 56.262 54.840 -0.024 0.000 0.752 152 L CB -0.648 41.385 42.059 -0.042 0.000 0.906 152 L HN 0.381 nan 8.230 nan 0.000 0.436 153 E N 0.411 120.628 120.200 0.028 0.000 2.118 153 E HA -0.235 4.115 4.350 0.000 0.000 0.195 153 E C 2.222 178.847 176.600 0.042 0.000 0.992 153 E CA 1.202 57.638 56.400 0.060 0.000 0.804 153 E CB 0.075 29.862 29.700 0.145 0.000 0.741 153 E HN 0.355 nan 8.360 nan 0.000 0.458 154 M N 0.227 119.835 119.600 0.013 0.000 2.374 154 M HA -0.076 4.404 4.480 0.000 0.000 0.264 154 M C 1.774 178.081 176.300 0.013 0.000 1.067 154 M CA 0.671 55.971 55.300 0.001 0.000 1.103 154 M CB -0.068 32.510 32.600 -0.038 0.000 1.402 154 M HN -0.055 nan 8.290 nan 0.000 0.444 155 V N 1.400 121.324 119.914 0.017 0.000 3.421 155 V HA -0.031 4.089 4.120 0.000 0.000 0.316 155 V C 0.729 176.835 176.094 0.020 0.000 1.347 155 V CA 0.136 62.450 62.300 0.024 0.000 1.183 155 V CB -0.770 31.074 31.823 0.035 0.000 1.092 155 V HN 0.587 nan 8.190 nan 0.000 0.433 156 Q N -1.138 118.674 119.800 0.020 0.000 2.452 156 Q HA -0.251 4.089 4.340 0.000 0.000 0.248 156 Q C 0.112 176.122 176.000 0.016 0.000 0.874 156 Q CA 1.128 56.943 55.803 0.020 0.000 1.208 156 Q CB -2.451 26.297 28.738 0.017 0.000 1.569 156 Q HN 0.632 nan 8.270 nan 0.000 0.579 157 L N 1.495 122.726 121.223 0.013 0.000 2.657 157 L HA 0.340 4.680 4.340 0.000 0.000 0.239 157 L C 0.597 177.469 176.870 0.002 0.000 1.215 157 L CA -0.627 54.215 54.840 0.005 0.000 1.161 157 L CB 0.202 42.260 42.059 -0.002 0.000 1.436 157 L HN -0.002 nan 8.230 nan 0.000 0.414 158 D N 2.799 123.206 120.400 0.012 0.000 2.455 158 D HA 0.067 4.707 4.640 0.000 0.000 0.265 158 D C -0.218 176.079 176.300 -0.006 0.000 1.284 158 D CA 0.148 54.158 54.000 0.016 0.000 0.944 158 D CB 0.642 41.457 40.800 0.026 0.000 1.121 158 D HN 0.535 nan 8.370 nan 0.000 0.525 159 C N 2.202 121.485 119.300 -0.028 0.000 3.307 159 C HA 0.608 5.068 4.460 0.000 0.000 0.350 159 C C -0.691 174.221 174.990 -0.130 0.000 1.549 159 C CA -1.020 57.949 59.018 -0.082 0.000 1.396 159 C CB 1.595 29.264 27.740 -0.119 0.000 1.970 159 C HN 0.453 nan 8.230 nan 0.000 0.441 160 D N 1.393 121.634 120.400 -0.266 0.000 2.414 160 D HA 0.541 5.181 4.640 0.000 0.000 0.232 160 D C -0.598 175.168 176.300 -0.890 0.000 1.070 160 D CA 0.112 53.868 54.000 -0.407 0.000 0.839 160 D CB 1.870 42.520 40.800 -0.251 0.000 1.079 160 D HN 0.491 nan 8.370 nan 0.000 0.521 161 V N 2.588 122.100 119.914 -0.670 0.000 2.472 161 V HA 0.719 4.839 4.120 0.000 0.000 0.290 161 V C -0.388 175.309 176.094 -0.660 0.000 1.037 161 V CA -0.715 61.114 62.300 -0.785 0.000 0.908 161 V CB 0.722 32.213 31.823 -0.554 0.000 0.985 161 V HN 0.536 nan 8.190 nan 0.000 0.454 162 W N 3.072 124.107 121.300 -0.443 0.000 3.005 162 W HA 0.803 5.463 4.660 0.000 0.000 0.343 162 W C -1.783 174.386 176.519 -0.583 0.000 1.243 162 W CA -1.908 55.161 57.345 -0.461 0.000 1.186 162 W CB 0.331 29.587 29.460 -0.340 0.000 1.453 162 W HN 0.359 nan 8.180 nan 0.000 0.575 163 F N 0.189 119.896 119.950 -0.405 0.000 2.461 163 F HA 0.681 5.208 4.527 0.000 0.000 0.332 163 F C 0.785 176.316 175.800 -0.448 0.000 1.073 163 F CA -0.365 57.298 58.000 -0.562 0.000 1.017 163 F CB 1.602 39.950 39.000 -1.088 0.000 1.301 163 F HN 0.185 nan 8.300 nan 0.000 0.492 164 V N -1.323 118.627 119.914 0.059 0.000 5.036 164 V HA 0.173 4.293 4.120 0.000 0.000 0.136 164 V C -0.454 175.805 176.094 0.275 0.000 1.061 164 V CA -0.188 62.191 62.300 0.132 0.000 1.300 164 V CB 0.605 32.483 31.823 0.091 0.000 1.903 164 V HN 0.568 nan 8.190 nan 0.000 0.543 165 S N 1.109 116.941 115.700 0.220 0.000 2.565 165 S HA 0.611 5.081 4.470 0.000 0.000 0.290 165 S C -1.065 173.676 174.600 0.234 0.000 1.150 165 S CA -0.217 58.110 58.200 0.212 0.000 1.058 165 S CB 1.584 64.863 63.200 0.131 0.000 1.032 165 S HN 0.568 nan 8.310 nan 0.000 0.510 166 D N 0.751 121.268 120.400 0.194 0.000 2.780 166 D HA 0.317 4.957 4.640 0.000 0.000 0.242 166 D C 0.655 177.009 176.300 0.089 0.000 1.135 166 D CA -0.640 53.453 54.000 0.155 0.000 0.859 166 D CB 1.533 42.415 40.800 0.136 0.000 1.530 166 D HN 0.452 nan 8.370 nan 0.000 0.493 167 I N 3.056 123.669 120.570 0.072 0.000 2.179 167 I HA -0.215 3.955 4.170 0.000 0.000 0.242 167 I C 1.839 177.960 176.117 0.006 0.000 1.088 167 I CA 0.933 62.254 61.300 0.035 0.000 1.357 167 I CB 0.208 38.225 38.000 0.028 0.000 1.051 167 I HN 0.485 nan 8.210 nan 0.000 0.409 168 L N 0.299 121.520 121.223 -0.003 0.000 2.349 168 L HA -0.179 4.161 4.340 0.000 0.000 0.220 168 L C 2.180 179.020 176.870 -0.050 0.000 1.130 168 L CA 0.714 55.525 54.840 -0.048 0.000 0.791 168 L CB -0.925 41.085 42.059 -0.081 0.000 0.918 168 L HN 0.249 nan 8.230 nan 0.000 0.444 169 R N -0.005 120.485 120.500 -0.017 0.000 1.832 169 R HA 0.286 4.626 4.340 0.000 0.000 0.134 169 R C 1.231 177.520 176.300 -0.018 0.000 0.929 169 R CA 0.364 56.448 56.100 -0.026 0.000 1.715 169 R CB -0.644 29.663 30.300 0.011 0.000 1.392 169 R HN 0.094 nan 8.270 nan 0.000 0.655 170 G N 0.765 109.562 108.800 -0.004 0.000 2.519 170 G HA2 -0.137 3.823 3.960 0.000 0.000 0.161 170 G HA3 -0.137 3.823 3.960 0.000 0.000 0.161 170 G C -0.076 174.829 174.900 0.009 0.000 1.671 170 G CA 0.173 45.272 45.100 -0.002 0.000 1.028 170 G HN 0.405 nan 8.290 nan 0.000 0.486 171 D N -0.312 120.098 120.400 0.017 0.000 2.278 171 D HA 0.242 4.882 4.640 0.000 0.000 0.240 171 D C 1.955 178.273 176.300 0.029 0.000 1.347 171 D CA 0.699 54.711 54.000 0.020 0.000 0.945 171 D CB 0.160 40.973 40.800 0.021 0.000 1.175 171 D HN 0.436 nan 8.370 nan 0.000 0.519 172 S N -0.106 115.610 115.700 0.027 0.000 3.864 172 S HA -0.321 4.149 4.470 0.000 0.000 0.504 172 S C 0.530 175.157 174.600 0.045 0.000 1.132 172 S CA 0.947 59.166 58.200 0.030 0.000 3.108 172 S CB -1.050 62.166 63.200 0.027 0.000 2.083 172 S HN 0.686 nan 8.310 nan 0.000 0.273 173 Q N 1.428 121.255 119.800 0.045 0.000 2.658 173 Q HA -0.014 4.326 4.340 0.000 0.000 0.367 173 Q C -1.039 175.005 176.000 0.075 0.000 1.107 173 Q CA 0.867 56.701 55.803 0.052 0.000 1.128 173 Q CB -0.483 28.280 28.738 0.042 0.000 1.099 173 Q HN 0.545 nan 8.270 nan 0.000 0.418 174 T N 4.690 119.297 114.554 0.089 0.000 2.794 174 T HA 0.479 4.829 4.350 0.000 0.000 0.280 174 T C -1.175 173.587 174.700 0.103 0.000 0.987 174 T CA -0.676 61.508 62.100 0.141 0.000 0.993 174 T CB 1.224 70.203 68.868 0.185 0.000 0.939 174 T HN 0.743 nan 8.240 nan 0.000 0.449 175 E N 2.175 122.429 120.200 0.090 0.000 2.372 175 E HA 0.613 4.963 4.350 0.000 0.000 0.279 175 E C -1.409 175.073 176.600 -0.197 0.000 0.946 175 E CA -0.797 55.568 56.400 -0.058 0.000 0.769 175 E CB 0.961 30.612 29.700 -0.082 0.000 1.230 175 E HN 0.459 nan 8.360 nan 0.000 0.442 176 I N 1.284 121.611 120.570 -0.405 0.000 2.412 176 I HA 0.425 4.595 4.170 0.000 0.000 0.296 176 I C -0.029 175.738 176.117 -0.583 0.000 0.987 176 I CA -1.120 59.813 61.300 -0.612 0.000 1.180 176 I CB 1.602 39.138 38.000 -0.773 0.000 1.340 176 I HN 0.276 nan 8.210 nan 0.000 0.455 177 K N 4.262 124.309 120.400 -0.588 0.000 2.123 177 K HA 0.692 5.012 4.320 0.000 0.000 0.259 177 K C -1.203 174.814 176.600 -0.971 0.000 0.960 177 K CA -0.749 55.142 56.287 -0.660 0.000 0.872 177 K CB 2.482 34.877 32.500 -0.175 0.000 1.079 177 K HN 0.296 nan 8.250 nan 0.000 0.440 178 V N 2.365 121.784 119.914 -0.826 0.000 2.444 178 V HA 0.303 4.423 4.120 0.000 0.000 0.294 178 V C -0.478 175.365 176.094 -0.418 0.000 1.022 178 V CA -0.863 61.051 62.300 -0.643 0.000 0.850 178 V CB 1.293 32.855 31.823 -0.434 0.000 0.992 178 V HN 0.673 nan 8.190 nan 0.000 0.426 179 K N 4.410 124.529 120.400 -0.467 0.000 2.473 179 K HA 0.439 4.759 4.320 0.000 0.000 0.246 179 K C -0.183 176.339 176.600 -0.130 0.000 1.011 179 K CA -0.764 55.376 56.287 -0.245 0.000 0.984 179 K CB 0.909 33.270 32.500 -0.231 0.000 1.250 179 K HN 0.589 nan 8.250 nan 0.000 0.454 180 L N 3.631 124.817 121.223 -0.062 0.000 2.821 180 L HA -0.054 4.286 4.340 0.000 0.000 0.254 180 L C 1.042 177.904 176.870 -0.013 0.000 1.151 180 L CA 0.224 55.046 54.840 -0.031 0.000 0.937 180 L CB -1.855 40.200 42.059 -0.007 0.000 1.141 180 L HN 0.674 nan 8.230 nan 0.000 0.425 181 N N 1.499 120.193 118.700 -0.010 0.000 2.268 181 N HA -0.337 4.403 4.740 0.000 0.000 0.180 181 N C 0.859 176.377 175.510 0.013 0.000 0.826 181 N CA 2.509 55.566 53.050 0.012 0.000 0.913 181 N CB -0.512 37.992 38.487 0.027 0.000 1.033 181 N HN 0.726 nan 8.380 nan 0.000 0.919 182 R N -1.225 119.281 120.500 0.010 0.000 2.846 182 R HA 0.740 5.081 4.340 0.000 0.000 0.263 182 R C -1.464 174.842 176.300 0.009 0.000 1.080 182 R CA -0.968 55.139 56.100 0.012 0.000 0.961 182 R CB 1.166 31.476 30.300 0.016 0.000 1.231 182 R HN 0.081 nan 8.270 nan 0.000 0.465 183 I N 2.030 122.606 120.570 0.010 0.000 2.512 183 I HA 0.277 4.447 4.170 0.000 0.000 0.287 183 I C -0.268 175.856 176.117 0.012 0.000 1.069 183 I CA -1.062 60.244 61.300 0.010 0.000 1.056 183 I CB 2.082 40.086 38.000 0.007 0.000 1.229 183 I HN 0.412 nan 8.210 nan 0.000 0.429 184 L N 5.228 126.459 121.223 0.014 0.000 2.506 184 L HA -0.006 4.334 4.340 0.000 0.000 0.281 184 L C 1.469 178.346 176.870 0.013 0.000 1.228 184 L CA 0.077 54.927 54.840 0.016 0.000 0.850 184 L CB 0.234 42.305 42.059 0.019 0.000 1.110 184 L HN 0.649 nan 8.230 nan 0.000 0.496 185 K N 2.545 122.952 120.400 0.012 0.000 2.029 185 K HA -0.093 4.227 4.320 0.000 0.000 0.205 185 K C 0.558 177.164 176.600 0.010 0.000 1.042 185 K CA 0.851 57.145 56.287 0.010 0.000 0.949 185 K CB -0.267 32.239 32.500 0.010 0.000 0.740 185 K HN 0.708 nan 8.250 nan 0.000 0.442 186 D N 2.450 122.857 120.400 0.012 0.000 2.449 186 D HA -0.092 4.548 4.640 0.000 0.000 0.278 186 D C -1.013 175.295 176.300 0.012 0.000 1.417 186 D CA 0.321 54.328 54.000 0.012 0.000 1.192 186 D CB -0.777 40.031 40.800 0.014 0.000 1.129 186 D HN 0.566 nan 8.370 nan 0.000 0.539 187 E N 2.390 122.596 120.200 0.010 0.000 2.281 187 E HA 0.347 4.697 4.350 0.000 0.000 0.266 187 E C 0.635 177.239 176.600 0.007 0.000 0.893 187 E CA -1.271 55.135 56.400 0.009 0.000 0.798 187 E CB 1.003 30.708 29.700 0.009 0.000 1.245 187 E HN 0.418 nan 8.360 nan 0.000 0.410 188 I N -0.867 119.707 120.570 0.007 0.000 3.338 188 I HA -0.149 4.021 4.170 0.000 0.000 0.354 188 I C -2.084 174.035 176.117 0.003 0.000 1.099 188 I CA -0.768 60.535 61.300 0.005 0.000 1.577 188 I CB -0.470 37.532 38.000 0.004 0.000 1.212 188 I HN 0.420 nan 8.210 nan 0.000 0.482 189 P HA 0.236 nan 4.420 nan 0.000 0.258 189 P C -0.393 176.907 177.300 0.000 0.000 1.214 189 P CA 0.615 63.716 63.100 0.001 0.000 0.872 189 P CB -0.017 31.683 31.700 0.001 0.000 0.890 190 I N 2.513 123.083 120.570 -0.000 0.000 2.933 190 I HA 0.244 4.414 4.170 0.000 0.000 0.306 190 I C 1.165 177.281 176.117 -0.002 0.000 1.516 190 I CA -0.420 60.880 61.300 -0.001 0.000 0.819 190 I CB 0.538 38.537 38.000 -0.001 0.000 2.085 190 I HN 0.503 nan 8.210 nan 0.000 0.621 191 G N 3.107 111.906 108.800 -0.002 0.000 2.583 191 G HA2 -0.338 3.623 3.960 0.000 0.000 0.292 191 G HA3 -0.338 3.623 3.960 0.000 0.000 0.292 191 G C 0.883 175.782 174.900 -0.002 0.000 1.203 191 G CA 0.664 45.762 45.100 -0.002 0.000 0.987 191 G HN 0.668 nan 8.290 nan 0.000 0.554 192 E N 2.164 122.362 120.200 -0.002 0.000 2.476 192 E HA 0.077 4.427 4.350 0.000 0.000 0.191 192 E C 0.412 177.011 176.600 -0.002 0.000 1.064 192 E CA 1.054 57.453 56.400 -0.002 0.000 0.866 192 E CB -0.655 29.043 29.700 -0.003 0.000 0.952 192 E HN 0.599 nan 8.360 nan 0.000 0.492 193 D N 0.000 120.399 120.400 -0.002 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 193 D CB 0.000 40.800 40.800 0.001 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683