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 3jyf_1_A DATA FIRST_RESID 4 DATA SEQUENCE AATVDLRIXE TTDLHSNXXD FDYYKDAATE KFGLVRTASL IEQARAEVKN DATA SEQUENCE SVLVDNGDVI QGSPLGDYXA AKGLKEGDVH PVYKAXNTLN YAVGNLGNHE DATA SEQUENCE FNYGLDFLHK ALAGAKFPYV NANIIDAKTG KPXFTPYLIQ DTRVVDSDGQ DATA SEQUENCE IHTLRIGYIG FVPPQIXTWD KANLNGKVTV NDITETARKY IPEXRAKGAD DATA SEQUENCE VVVVVAHSGL SADPYQAXAE NSVYYLSQVP GVDAIXFGHA HAVFPGKDFA DATA SEQUENCE NIKGADIAKG TLNGVPAVXP GXWGDHLGVV DLVLNNDSGK WQVTQSKAEA DATA SEQUENCE RPIYDAVAKK SLAAEDGKLV SVLKADHDAT REFVSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.591 177.584 0.011 0.000 1.274 4 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 4 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 5 A N 0.594 123.420 122.820 0.010 0.000 2.327 5 A HA 0.794 5.114 4.320 -0.000 0.000 0.283 5 A C 0.320 177.998 177.584 0.157 0.000 1.127 5 A CA -0.030 52.080 52.037 0.121 0.000 0.810 5 A CB 0.377 19.505 19.000 0.214 0.000 1.066 5 A HN 0.713 nan 8.150 nan 0.000 0.492 6 T N 2.023 116.674 114.554 0.161 0.000 2.786 6 T HA 0.502 4.852 4.350 -0.000 0.000 0.283 6 T C -0.599 174.169 174.700 0.113 0.000 0.992 6 T CA -0.234 61.954 62.100 0.147 0.000 0.954 6 T CB 0.958 69.878 68.868 0.087 0.000 0.934 6 T HN 0.412 nan 8.240 nan 0.000 0.440 7 V N 3.856 123.810 119.914 0.068 0.000 2.459 7 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 7 V C -0.286 175.768 176.094 -0.066 0.000 1.029 7 V CA -0.983 61.279 62.300 -0.063 0.000 0.874 7 V CB 1.899 33.539 31.823 -0.306 0.000 0.985 7 V HN 0.809 nan 8.190 nan 0.000 0.438 8 D N 3.891 124.262 120.400 -0.047 0.000 2.225 8 D HA 0.466 5.106 4.640 -0.000 0.000 0.248 8 D C -0.692 175.568 176.300 -0.066 0.000 1.096 8 D CA -0.158 53.816 54.000 -0.043 0.000 0.863 8 D CB 2.347 43.136 40.800 -0.019 0.000 1.156 8 D HN 0.245 nan 8.370 nan 0.000 0.450 9 L N 2.637 123.820 121.223 -0.066 0.000 2.376 9 L HA 0.365 4.704 4.340 -0.000 0.000 0.275 9 L C -0.607 176.241 176.870 -0.036 0.000 0.987 9 L CA -0.639 54.161 54.840 -0.068 0.000 0.828 9 L CB 1.633 43.629 42.059 -0.105 0.000 1.249 9 L HN 0.253 nan 8.230 nan 0.000 0.409 10 R N 5.137 125.622 120.500 -0.025 0.000 2.294 10 R HA 0.783 5.122 4.340 -0.000 0.000 0.319 10 R C -1.116 175.184 176.300 0.001 0.000 0.984 10 R CA -0.384 55.711 56.100 -0.009 0.000 0.861 10 R CB 0.813 31.107 30.300 -0.011 0.000 1.104 10 R HN 0.758 nan 8.270 nan 0.000 0.451 14 T N 0.785 115.435 114.554 0.161 0.000 2.902 14 T HA 0.684 5.034 4.350 -0.000 0.000 0.283 14 T C -0.096 174.690 174.700 0.143 0.000 1.009 14 T CA -0.532 61.666 62.100 0.164 0.000 1.051 14 T CB 1.936 70.940 68.868 0.225 0.000 0.999 14 T HN 0.276 nan 8.240 nan 0.000 0.474 15 T N 0.731 115.363 114.554 0.129 0.000 2.916 15 T HA 0.385 4.735 4.350 -0.000 0.000 0.305 15 T C -1.032 173.747 174.700 0.133 0.000 1.119 15 T CA -0.412 61.770 62.100 0.137 0.000 1.008 15 T CB 0.799 69.739 68.868 0.120 0.000 1.129 15 T HN 0.829 nan 8.240 nan 0.000 0.480 16 D N 2.451 122.935 120.400 0.141 0.000 2.708 16 D HA -0.144 4.495 4.640 -0.000 0.000 0.236 16 D C 1.339 177.702 176.300 0.104 0.000 1.146 16 D CA 0.471 54.512 54.000 0.069 0.000 0.662 16 D CB -0.623 40.287 40.800 0.183 0.000 1.059 16 D HN 0.523 nan 8.370 nan 0.000 0.428 17 L N -0.296 120.965 121.223 0.062 0.000 2.131 17 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 17 L C 1.138 178.073 176.870 0.109 0.000 1.092 17 L CA 1.014 55.926 54.840 0.121 0.000 0.759 17 L CB -0.366 41.738 42.059 0.075 0.000 0.903 17 L HN 0.381 nan 8.230 nan 0.000 0.435 18 H N 0.220 119.326 119.070 0.059 0.000 2.713 18 H HA -0.154 4.401 4.556 -0.000 0.000 0.311 18 H C 1.211 176.457 175.328 -0.137 0.000 1.175 18 H CA 0.711 56.735 56.048 -0.039 0.000 1.143 18 H CB -1.534 28.204 29.762 -0.040 0.000 1.434 18 H HN 0.612 nan 8.280 nan 0.000 0.418 19 S N -2.393 113.301 115.700 -0.010 0.000 3.350 19 S HA -0.308 4.162 4.470 -0.000 0.000 0.341 19 S C 0.471 175.061 174.600 -0.017 0.000 1.176 19 S CA 1.612 59.808 58.200 -0.008 0.000 0.972 19 S CB -1.750 61.472 63.200 0.037 0.000 0.953 19 S HN 0.708 nan 8.310 nan 0.000 0.565 24 F N 1.188 120.962 119.950 -0.292 0.000 2.574 24 F HA 0.372 4.898 4.527 -0.000 0.000 0.313 24 F C -1.207 174.429 175.800 -0.274 0.000 1.130 24 F CA -0.728 57.053 58.000 -0.366 0.000 0.936 24 F CB 2.119 40.843 39.000 -0.461 0.000 1.219 24 F HN -0.114 nan 8.300 nan 0.000 0.445 25 D N 4.862 124.912 120.400 -0.584 0.000 2.428 25 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 25 D C 0.285 176.325 176.300 -0.433 0.000 1.123 25 D CA 0.079 53.940 54.000 -0.233 0.000 0.869 25 D CB 0.513 41.249 40.800 -0.107 0.000 1.032 25 D HN 0.561 nan 8.370 nan 0.000 0.506 26 Y N 2.632 122.886 120.300 -0.075 0.000 2.509 26 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 26 Y C 1.230 177.108 175.900 -0.037 0.000 1.133 26 Y CA 0.599 58.711 58.100 0.020 0.000 1.283 26 Y CB -0.071 38.367 38.460 -0.036 0.000 1.001 26 Y HN 0.491 nan 8.280 nan 0.000 0.555 27 Y N -0.117 120.282 120.300 0.165 0.000 2.231 27 Y HA -0.053 4.497 4.550 -0.000 0.000 0.294 27 Y C 2.000 177.919 175.900 0.032 0.000 1.120 27 Y CA 0.456 58.613 58.100 0.096 0.000 1.141 27 Y CB -0.601 37.907 38.460 0.081 0.000 1.022 27 Y HN -0.050 nan 8.280 nan 0.000 0.523 28 K N 0.094 120.567 120.400 0.122 0.000 2.362 28 K HA -0.139 4.181 4.320 -0.000 0.000 0.200 28 K C 0.098 176.653 176.600 -0.075 0.000 1.046 28 K CA 1.070 57.357 56.287 0.000 0.000 0.952 28 K CB -0.275 32.189 32.500 -0.060 0.000 0.753 28 K HN 0.149 nan 8.250 nan 0.000 0.466 29 D N 0.104 120.442 120.400 -0.103 0.000 2.686 29 D HA -0.204 4.435 4.640 -0.000 0.000 0.235 29 D C -1.277 174.804 176.300 -0.364 0.000 1.160 29 D CA 0.905 54.847 54.000 -0.098 0.000 0.645 29 D CB -0.733 40.138 40.800 0.117 0.000 1.039 29 D HN 0.371 nan 8.370 nan 0.000 0.423 30 A N -0.486 121.767 122.820 -0.944 0.000 2.594 30 A HA 0.836 5.156 4.320 -0.000 0.000 0.295 30 A C -0.054 176.895 177.584 -1.058 0.000 1.071 30 A CA -0.189 51.396 52.037 -0.754 0.000 0.685 30 A CB 1.404 20.204 19.000 -0.333 0.000 1.285 30 A HN 0.784 nan 8.150 nan 0.000 0.405 31 A N 0.268 122.767 122.820 -0.534 0.000 2.386 31 A HA 0.689 5.009 4.320 -0.000 0.000 0.246 31 A C 0.518 177.895 177.584 -0.345 0.000 1.089 31 A CA 0.734 52.579 52.037 -0.319 0.000 0.790 31 A CB 0.275 19.236 19.000 -0.064 0.000 1.042 31 A HN 1.901 nan 8.150 nan 0.000 0.497 32 T N -1.085 113.248 114.554 -0.367 0.000 2.883 32 T HA 0.477 4.827 4.350 -0.000 0.000 0.301 32 T C 0.018 174.515 174.700 -0.338 0.000 1.158 32 T CA -0.422 61.438 62.100 -0.400 0.000 1.007 32 T CB 1.339 69.831 68.868 -0.627 0.000 1.186 32 T HN 0.637 nan 8.240 nan 0.000 0.499 33 E N 0.652 120.679 120.200 -0.288 0.000 2.481 33 E HA 0.176 4.526 4.350 -0.000 0.000 0.198 33 E C 1.231 177.696 176.600 -0.224 0.000 1.027 33 E CA -0.213 56.078 56.400 -0.181 0.000 0.900 33 E CB 0.450 30.135 29.700 -0.025 0.000 0.993 33 E HN 0.355 nan 8.360 nan 0.000 0.482 34 K N 0.294 120.490 120.400 -0.339 0.000 2.323 34 K HA 0.116 4.435 4.320 -0.000 0.000 0.197 34 K C 0.472 177.123 176.600 0.084 0.000 1.043 34 K CA 0.448 56.610 56.287 -0.209 0.000 0.997 34 K CB 0.403 32.802 32.500 -0.168 0.000 0.807 34 K HN 0.088 nan 8.250 nan 0.000 0.497 35 F N -1.739 118.246 119.950 0.058 0.000 2.745 35 F HA 0.660 5.187 4.527 -0.000 0.000 0.316 35 F C -0.604 175.263 175.800 0.111 0.000 1.155 35 F CA -1.018 57.070 58.000 0.147 0.000 0.937 35 F CB 1.128 40.321 39.000 0.322 0.000 1.361 35 F HN 0.018 nan 8.300 nan 0.000 0.472 36 G N 1.004 110.089 108.800 0.476 0.000 3.014 36 G HA2 0.183 4.143 3.960 -0.000 0.000 0.683 36 G HA3 0.183 4.143 3.960 -0.000 0.000 0.683 36 G C -0.616 174.399 174.900 0.192 0.000 1.271 36 G CA -0.430 44.859 45.100 0.315 0.000 0.843 36 G HN 1.489 nan 8.290 nan 0.000 0.612 37 L N 3.302 124.629 121.223 0.173 0.000 2.079 37 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 37 L C 3.172 180.099 176.870 0.094 0.000 1.081 37 L CA 3.300 58.220 54.840 0.134 0.000 0.752 37 L CB -0.419 41.719 42.059 0.132 0.000 0.896 37 L HN 1.567 nan 8.230 nan 0.000 0.433 38 V N -2.762 117.198 119.914 0.076 0.000 2.660 38 V HA -0.273 3.847 4.120 -0.000 0.000 0.257 38 V C 2.450 178.562 176.094 0.030 0.000 1.088 38 V CA 2.068 64.393 62.300 0.041 0.000 1.106 38 V CB -1.019 30.813 31.823 0.016 0.000 0.686 38 V HN 0.521 nan 8.190 nan 0.000 0.481 39 R N -0.287 120.238 120.500 0.041 0.000 2.175 39 R HA 0.071 4.411 4.340 -0.000 0.000 0.202 39 R C 2.515 178.840 176.300 0.040 0.000 1.018 39 R CA 1.041 57.159 56.100 0.031 0.000 1.029 39 R CB -0.354 29.961 30.300 0.025 0.000 0.959 39 R HN 0.578 nan 8.270 nan 0.000 0.480 40 T N 0.259 114.850 114.554 0.063 0.000 2.995 40 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 40 T C 1.855 176.576 174.700 0.036 0.000 1.091 40 T CA 1.056 63.193 62.100 0.062 0.000 1.128 40 T CB -0.023 68.905 68.868 0.099 0.000 0.891 40 T HN 0.276 nan 8.240 nan 0.000 0.492 41 A N 0.639 123.479 122.820 0.032 0.000 1.978 41 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 41 A C 2.646 180.226 177.584 -0.006 0.000 1.170 41 A CA 2.115 54.155 52.037 0.006 0.000 0.636 41 A CB -0.862 18.146 19.000 0.013 0.000 0.810 41 A HN 0.569 nan 8.150 nan 0.000 0.448 42 S N -0.294 115.407 115.700 0.001 0.000 2.383 42 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 42 S C 1.750 176.346 174.600 -0.008 0.000 1.026 42 S CA 1.123 59.320 58.200 -0.005 0.000 0.981 42 S CB -0.337 62.861 63.200 -0.002 0.000 0.818 42 S HN 0.541 nan 8.310 nan 0.000 0.472 43 L N 0.865 122.088 121.223 -0.001 0.000 2.093 43 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 43 L C 2.117 178.979 176.870 -0.013 0.000 1.085 43 L CA 0.983 55.821 54.840 -0.003 0.000 0.755 43 L CB -0.540 41.524 42.059 0.009 0.000 0.904 43 L HN 0.315 nan 8.230 nan 0.000 0.435 44 I N -0.094 120.462 120.570 -0.023 0.000 2.142 44 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 44 I C 2.643 178.730 176.117 -0.050 0.000 1.078 44 I CA 1.522 62.791 61.300 -0.051 0.000 1.343 44 I CB -0.318 37.629 38.000 -0.089 0.000 1.046 44 I HN 0.332 nan 8.210 nan 0.000 0.405 45 E N 0.916 121.092 120.200 -0.041 0.000 2.085 45 E HA -0.333 4.017 4.350 -0.000 0.000 0.194 45 E C 2.226 178.809 176.600 -0.028 0.000 0.994 45 E CA 1.612 57.990 56.400 -0.035 0.000 0.801 45 E CB -0.118 29.566 29.700 -0.027 0.000 0.743 45 E HN 0.495 nan 8.360 nan 0.000 0.453 46 Q N -0.007 119.780 119.800 -0.022 0.000 2.084 46 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 46 Q C 2.031 178.020 176.000 -0.018 0.000 0.978 46 Q CA 1.652 57.445 55.803 -0.018 0.000 0.844 46 Q CB -0.210 28.519 28.738 -0.014 0.000 0.898 46 Q HN 0.337 nan 8.270 nan 0.000 0.426 47 A N 0.752 123.560 122.820 -0.020 0.000 1.968 47 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 47 A C 2.050 179.621 177.584 -0.023 0.000 1.169 47 A CA 1.081 53.107 52.037 -0.018 0.000 0.638 47 A CB -0.352 18.638 19.000 -0.017 0.000 0.812 47 A HN 0.352 nan 8.150 nan 0.000 0.446 48 R N -0.552 119.929 120.500 -0.032 0.000 2.092 48 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 48 R C 2.350 178.635 176.300 -0.025 0.000 1.119 48 R CA 1.154 57.233 56.100 -0.034 0.000 0.970 48 R CB -0.357 29.916 30.300 -0.046 0.000 0.864 48 R HN 0.496 nan 8.270 nan 0.000 0.440 49 A N 1.123 123.930 122.820 -0.022 0.000 2.066 49 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 49 A C 1.577 179.153 177.584 -0.013 0.000 1.157 49 A CA 1.003 53.030 52.037 -0.016 0.000 0.670 49 A CB -0.140 18.851 19.000 -0.015 0.000 0.804 49 A HN 0.314 nan 8.150 nan 0.000 0.453 50 E N -0.408 119.785 120.200 -0.013 0.000 2.427 50 E HA 0.090 4.440 4.350 -0.000 0.000 0.196 50 E C 0.373 176.968 176.600 -0.008 0.000 1.028 50 E CA 0.651 57.045 56.400 -0.009 0.000 0.864 50 E CB -0.093 29.602 29.700 -0.008 0.000 0.813 50 E HN 0.614 nan 8.360 nan 0.000 0.514 51 V N -3.216 116.692 119.914 -0.010 0.000 3.181 51 V HA 0.331 4.451 4.120 -0.000 0.000 0.308 51 V C 0.274 176.362 176.094 -0.010 0.000 1.214 51 V CA -1.084 61.211 62.300 -0.010 0.000 1.053 51 V CB 2.293 34.109 31.823 -0.012 0.000 1.069 51 V HN -0.320 nan 8.190 nan 0.000 0.441 52 K N 0.418 120.812 120.400 -0.009 0.000 2.128 52 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 52 K C 0.238 176.830 176.600 -0.013 0.000 1.050 52 K CA 0.930 57.213 56.287 -0.007 0.000 0.966 52 K CB -0.249 32.251 32.500 -0.000 0.000 0.759 52 K HN 0.760 nan 8.250 nan 0.000 0.454 53 N N 1.510 120.199 118.700 -0.019 0.000 2.417 53 N HA 0.165 4.905 4.740 -0.000 0.000 0.274 53 N C -0.735 174.758 175.510 -0.028 0.000 0.987 53 N CA -0.128 52.905 53.050 -0.027 0.000 0.912 53 N CB 1.914 40.374 38.487 -0.043 0.000 1.177 53 N HN 0.060 nan 8.380 nan 0.000 0.490 54 S N -0.144 115.541 115.700 -0.025 0.000 2.550 54 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 54 S C -0.685 173.904 174.600 -0.018 0.000 1.145 54 S CA -0.749 57.437 58.200 -0.023 0.000 0.852 54 S CB 1.362 64.543 63.200 -0.031 0.000 1.119 54 S HN 0.294 nan 8.310 nan 0.000 0.465 55 V N -0.265 119.647 119.914 -0.004 0.000 3.007 55 V HA 0.941 5.060 4.120 -0.000 0.000 0.311 55 V C -1.341 174.737 176.094 -0.027 0.000 1.120 55 V CA -0.957 61.347 62.300 0.007 0.000 0.980 55 V CB 1.459 33.351 31.823 0.116 0.000 1.033 55 V HN 1.138 nan 8.190 nan 0.000 0.429 56 L N 4.364 125.527 121.223 -0.100 0.000 2.381 56 L HA 0.917 5.257 4.340 -0.000 0.000 0.274 56 L C -0.474 176.342 176.870 -0.090 0.000 0.988 56 L CA -0.356 54.383 54.840 -0.168 0.000 0.824 56 L CB 1.819 43.633 42.059 -0.409 0.000 1.263 56 L HN 1.132 nan 8.230 nan 0.000 0.410 57 V N 1.118 121.056 119.914 0.041 0.000 2.864 57 V HA 0.743 4.863 4.120 -0.000 0.000 0.314 57 V C -1.116 175.113 176.094 0.225 0.000 1.073 57 V CA -0.575 61.787 62.300 0.102 0.000 0.956 57 V CB 1.927 33.774 31.823 0.039 0.000 1.023 57 V HN 0.874 nan 8.190 nan 0.000 0.435 58 D N 2.080 122.519 120.400 0.066 0.000 2.192 58 D HA 0.404 5.044 4.640 -0.000 0.000 0.246 58 D C 0.319 176.638 176.300 0.031 0.000 1.042 58 D CA -0.399 53.605 54.000 0.007 0.000 0.847 58 D CB 1.999 42.636 40.800 -0.272 0.000 1.186 58 D HN 0.711 nan 8.370 nan 0.000 0.461 59 N N 2.198 120.964 118.700 0.110 0.000 2.322 59 N HA 0.231 4.971 4.740 -0.000 0.000 0.194 59 N C 0.286 175.931 175.510 0.225 0.000 1.126 59 N CA 0.737 53.898 53.050 0.185 0.000 0.845 59 N CB 0.162 38.790 38.487 0.235 0.000 0.976 59 N HN 0.674 nan 8.380 nan 0.000 0.475 60 G N 0.151 109.026 108.800 0.125 0.000 2.698 60 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.225 60 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.225 60 G C -0.915 173.963 174.900 -0.035 0.000 1.345 60 G CA -0.337 44.782 45.100 0.032 0.000 0.871 60 G HN 0.309 nan 8.290 nan 0.000 0.540 61 D N -2.281 118.013 120.400 -0.176 0.000 2.812 61 D HA -0.053 4.587 4.640 -0.000 0.000 0.237 61 D C 0.827 176.959 176.300 -0.280 0.000 1.162 61 D CA 1.747 55.633 54.000 -0.191 0.000 0.740 61 D CB -0.983 39.751 40.800 -0.111 0.000 1.000 61 D HN 1.503 nan 8.370 nan 0.000 0.416 62 V N 0.489 120.311 119.914 -0.153 0.000 3.350 62 V HA 0.176 4.296 4.120 -0.000 0.000 0.246 62 V C 1.543 177.548 176.094 -0.148 0.000 1.363 62 V CA 0.610 62.829 62.300 -0.135 0.000 1.162 62 V CB 0.362 32.127 31.823 -0.097 0.000 0.947 62 V HN 0.459 nan 8.190 nan 0.000 0.454 63 I N -0.517 119.963 120.570 -0.150 0.000 3.810 63 I HA 0.400 4.570 4.170 -0.000 0.000 0.322 63 I C 0.310 176.489 176.117 0.103 0.000 1.288 63 I CA 0.373 61.572 61.300 -0.168 0.000 1.143 63 I CB 0.211 38.060 38.000 -0.253 0.000 1.012 63 I HN 0.263 nan 8.210 nan 0.000 0.423 64 Q N 1.457 121.326 119.800 0.116 0.000 2.391 64 Q HA 0.451 4.790 4.340 -0.000 0.000 0.279 64 Q C 0.024 176.133 176.000 0.182 0.000 1.028 64 Q CA 0.218 56.138 55.803 0.194 0.000 0.836 64 Q CB 2.241 31.050 28.738 0.120 0.000 1.414 64 Q HN 0.458 nan 8.270 nan 0.000 0.397 65 G N 1.332 110.188 108.800 0.094 0.000 2.175 65 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.182 65 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.182 65 G C -0.372 174.444 174.900 -0.141 0.000 1.003 65 G CA 0.373 45.454 45.100 -0.032 0.000 0.666 65 G HN 1.314 nan 8.290 nan 0.000 0.506 66 S N -1.687 113.947 115.700 -0.110 0.000 2.671 66 S HA 0.810 5.280 4.470 -0.000 0.000 0.277 66 S C -2.122 172.404 174.600 -0.123 0.000 1.165 66 S CA -0.501 57.579 58.200 -0.199 0.000 0.822 66 S CB 2.185 65.188 63.200 -0.329 0.000 1.150 66 S HN -0.132 nan 8.310 nan 0.000 0.479 67 P HA -0.077 nan 4.420 nan 0.000 0.216 67 P C 1.698 178.847 177.300 -0.253 0.000 1.150 67 P CA 0.716 63.709 63.100 -0.178 0.000 0.843 67 P CB -0.037 31.461 31.700 -0.337 0.000 0.787 68 L N -0.292 120.754 121.223 -0.295 0.000 2.042 68 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 68 L C 2.204 179.018 176.870 -0.093 0.000 1.076 68 L CA 2.459 57.188 54.840 -0.185 0.000 0.749 68 L CB -1.604 40.390 42.059 -0.107 0.000 0.893 68 L HN -0.041 nan 8.230 nan 0.000 0.432 69 G N -1.337 107.435 108.800 -0.047 0.000 2.402 69 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 69 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 69 G C 1.254 176.097 174.900 -0.095 0.000 1.162 69 G CA 0.775 45.894 45.100 0.032 0.000 0.777 69 G HN 0.427 nan 8.290 nan 0.000 0.539 70 D N -0.491 119.840 120.400 -0.115 0.000 2.097 70 D HA -0.061 4.579 4.640 -0.000 0.000 0.195 70 D C 1.284 177.237 176.300 -0.578 0.000 0.989 70 D CA 0.372 54.274 54.000 -0.163 0.000 0.827 70 D CB -0.443 40.406 40.800 0.082 0.000 0.966 70 D HN 0.329 nan 8.370 nan 0.000 0.456 74 A N 0.764 123.327 122.820 -0.429 0.000 1.898 74 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 74 A C 1.969 179.432 177.584 -0.202 0.000 1.181 74 A CA 2.273 54.186 52.037 -0.206 0.000 0.620 74 A CB -0.462 18.554 19.000 0.027 0.000 0.819 74 A HN 0.546 nan 8.150 nan 0.000 0.442 75 K N -1.131 119.052 120.400 -0.362 0.000 2.057 75 K HA 0.181 4.501 4.320 -0.000 0.000 0.206 75 K C 0.939 177.434 176.600 -0.175 0.000 1.050 75 K CA 0.970 57.072 56.287 -0.309 0.000 0.935 75 K CB -0.380 31.770 32.500 -0.584 0.000 0.715 75 K HN 0.892 nan 8.250 nan 0.000 0.439 76 G N -0.074 108.649 108.800 -0.128 0.000 2.756 76 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.678 76 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.678 76 G C -1.183 173.737 174.900 0.033 0.000 1.349 76 G CA -0.427 44.707 45.100 0.057 0.000 0.847 76 G HN 0.194 nan 8.290 nan 0.000 0.548 77 L N 0.310 121.559 121.223 0.042 0.000 2.410 77 L HA 0.564 4.904 4.340 -0.000 0.000 0.270 77 L C 0.540 177.376 176.870 -0.056 0.000 0.983 77 L CA -0.932 53.856 54.840 -0.088 0.000 0.822 77 L CB 2.103 44.004 42.059 -0.264 0.000 1.285 77 L HN 0.590 nan 8.230 nan 0.000 0.409 78 K N 1.219 121.586 120.400 -0.055 0.000 2.106 78 K HA 0.355 4.675 4.320 -0.000 0.000 0.246 78 K C -0.582 175.989 176.600 -0.048 0.000 0.987 78 K CA -0.975 55.289 56.287 -0.038 0.000 0.904 78 K CB 1.589 34.072 32.500 -0.029 0.000 1.071 78 K HN 0.419 nan 8.250 nan 0.000 0.453 79 E N -0.237 119.941 120.200 -0.037 0.000 2.465 79 E HA 0.037 4.387 4.350 -0.000 0.000 0.260 79 E C 0.738 177.314 176.600 -0.041 0.000 0.980 79 E CA 1.709 58.084 56.400 -0.041 0.000 0.927 79 E CB 0.220 29.901 29.700 -0.032 0.000 0.934 79 E HN 0.729 nan 8.360 nan 0.000 0.459 80 G N 3.580 112.352 108.800 -0.047 0.000 2.225 80 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 80 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 80 G C -0.136 174.741 174.900 -0.039 0.000 0.988 80 G CA 0.076 45.152 45.100 -0.041 0.000 0.625 80 G HN 0.609 nan 8.290 nan 0.000 0.527 81 D N 0.200 120.571 120.400 -0.048 0.000 2.423 81 D HA 0.435 5.075 4.640 -0.000 0.000 0.238 81 D C 0.512 176.792 176.300 -0.033 0.000 1.142 81 D CA 0.238 54.210 54.000 -0.047 0.000 0.884 81 D CB 1.590 42.348 40.800 -0.070 0.000 1.199 81 D HN 0.215 nan 8.370 nan 0.000 0.438 82 V N 3.618 123.528 119.914 -0.006 0.000 2.334 82 V HA 0.047 4.166 4.120 -0.000 0.000 0.281 82 V C 0.434 176.571 176.094 0.073 0.000 1.016 82 V CA -0.805 61.524 62.300 0.049 0.000 0.832 82 V CB 1.010 32.868 31.823 0.058 0.000 0.999 82 V HN 0.524 nan 8.190 nan 0.000 0.439 83 H N 8.049 127.132 119.070 0.021 0.000 3.001 83 H HA 0.076 4.632 4.556 -0.000 0.000 0.334 83 H C -1.732 173.584 175.328 -0.021 0.000 1.034 83 H CA -1.172 54.859 56.048 -0.030 0.000 1.420 83 H CB 1.903 31.628 29.762 -0.061 0.000 1.405 83 H HN 0.336 nan 8.280 nan 0.000 0.593 84 P HA -0.198 nan 4.420 nan 0.000 0.217 84 P C 1.738 179.101 177.300 0.105 0.000 1.148 84 P CA 1.788 64.909 63.100 0.034 0.000 0.828 84 P CB -0.002 31.676 31.700 -0.037 0.000 0.783 85 V N -4.175 115.843 119.914 0.173 0.000 2.490 85 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 85 V C 1.928 177.939 176.094 -0.138 0.000 1.061 85 V CA 1.689 63.931 62.300 -0.096 0.000 1.064 85 V CB -2.082 29.535 31.823 -0.343 0.000 0.670 85 V HN 0.003 nan 8.190 nan 0.000 0.461 86 Y N 1.003 121.393 120.300 0.151 0.000 2.420 86 Y HA 0.190 4.740 4.550 -0.000 0.000 0.292 86 Y C 2.553 178.537 175.900 0.140 0.000 1.119 86 Y CA 0.775 58.959 58.100 0.140 0.000 1.229 86 Y CB -0.627 37.861 38.460 0.047 0.000 1.026 86 Y HN 0.213 nan 8.280 nan 0.000 0.554 87 K N 0.619 121.146 120.400 0.213 0.000 2.074 87 K HA -0.100 4.219 4.320 -0.000 0.000 0.209 87 K C 1.361 178.048 176.600 0.146 0.000 1.048 87 K CA 0.929 57.305 56.287 0.148 0.000 0.926 87 K CB -0.382 32.175 32.500 0.095 0.000 0.713 87 K HN 0.215 nan 8.250 nan 0.000 0.444 91 T N -1.306 113.346 114.554 0.163 0.000 3.107 91 T HA 0.325 4.674 4.350 -0.000 0.000 0.249 91 T C 1.285 176.013 174.700 0.047 0.000 1.096 91 T CA 0.327 62.482 62.100 0.092 0.000 1.012 91 T CB 0.045 68.957 68.868 0.074 0.000 0.977 91 T HN 0.073 nan 8.240 nan 0.000 0.527 92 L N 0.978 122.225 121.223 0.041 0.000 2.693 92 L HA 0.398 4.738 4.340 -0.000 0.000 0.235 92 L C 0.876 177.625 176.870 -0.202 0.000 1.127 92 L CA -0.262 54.523 54.840 -0.091 0.000 0.914 92 L CB -0.315 41.665 42.059 -0.132 0.000 1.193 92 L HN 0.434 nan 8.230 nan 0.000 0.502 93 N N 0.760 119.401 118.700 -0.099 0.000 2.696 93 N HA -0.252 4.488 4.740 -0.000 0.000 0.256 93 N C -0.695 174.670 175.510 -0.241 0.000 1.031 93 N CA 0.014 52.998 53.050 -0.110 0.000 0.730 93 N CB -0.630 37.808 38.487 -0.082 0.000 0.894 93 N HN 0.219 nan 8.380 nan 0.000 0.544 94 Y N -0.041 120.033 120.300 -0.378 0.000 2.511 94 Y HA 0.188 4.738 4.550 -0.000 0.000 0.332 94 Y C 1.580 177.253 175.900 -0.379 0.000 1.177 94 Y CA 0.669 58.446 58.100 -0.539 0.000 1.422 94 Y CB 0.895 38.619 38.460 -1.227 0.000 1.271 94 Y HN 0.373 nan 8.280 nan 0.000 0.550 95 A N 2.827 125.541 122.820 -0.178 0.000 1.897 95 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 95 A C 0.312 177.731 177.584 -0.274 0.000 1.181 95 A CA 1.241 53.146 52.037 -0.219 0.000 0.620 95 A CB 0.046 18.860 19.000 -0.310 0.000 0.821 95 A HN 0.507 nan 8.150 nan 0.000 0.443 96 V N -2.566 117.159 119.914 -0.315 0.000 3.147 96 V HA 0.601 4.721 4.120 -0.000 0.000 0.299 96 V C -0.457 175.480 176.094 -0.261 0.000 1.302 96 V CA -0.124 62.007 62.300 -0.281 0.000 1.015 96 V CB 2.012 33.525 31.823 -0.518 0.000 1.086 96 V HN 0.632 nan 8.190 nan 0.000 0.437 97 G N 2.031 110.554 108.800 -0.461 0.000 2.420 97 G HA2 0.602 4.561 3.960 -0.000 0.000 0.331 97 G HA3 0.602 4.561 3.960 -0.000 0.000 0.331 97 G C -1.230 173.291 174.900 -0.632 0.000 1.168 97 G CA -0.612 43.988 45.100 -0.833 0.000 0.936 97 G HN 0.779 nan 8.290 nan 0.000 0.479 98 N N 0.186 118.763 118.700 -0.205 0.000 2.335 98 N HA 0.515 5.255 4.740 -0.000 0.000 0.304 98 N C -0.524 175.078 175.510 0.153 0.000 1.135 98 N CA -0.719 52.342 53.050 0.019 0.000 0.817 98 N CB 1.504 40.028 38.487 0.062 0.000 1.294 98 N HN 0.301 nan 8.380 nan 0.000 0.497 99 L N 1.401 122.673 121.223 0.082 0.000 2.292 99 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 99 L C 1.144 178.004 176.870 -0.017 0.000 1.065 99 L CA -0.797 54.036 54.840 -0.012 0.000 0.806 99 L CB 1.123 43.100 42.059 -0.136 0.000 1.175 99 L HN 0.598 nan 8.230 nan 0.000 0.431 100 G N 1.208 109.895 108.800 -0.189 0.000 2.511 100 G HA2 0.131 4.091 3.960 -0.000 0.000 0.316 100 G HA3 0.131 4.091 3.960 -0.000 0.000 0.316 100 G C 0.797 175.645 174.900 -0.087 0.000 1.210 100 G CA -0.585 44.152 45.100 -0.604 0.000 0.969 100 G HN 0.749 nan 8.290 nan 0.000 0.492 101 N N -0.454 118.264 118.700 0.031 0.000 2.166 101 N HA -0.188 4.551 4.740 -0.000 0.000 0.186 101 N C 1.188 176.817 175.510 0.198 0.000 1.019 101 N CA 1.302 54.516 53.050 0.274 0.000 0.856 101 N CB -0.400 38.330 38.487 0.405 0.000 0.993 101 N HN 0.591 nan 8.380 nan 0.000 0.426 102 H N 0.307 119.478 119.070 0.168 0.000 2.546 102 H HA 0.083 4.639 4.556 -0.000 0.000 0.277 102 H C 0.967 176.265 175.328 -0.051 0.000 1.004 102 H CA 0.546 56.641 56.048 0.079 0.000 1.231 102 H CB 0.266 30.102 29.762 0.124 0.000 1.382 102 H HN 0.312 nan 8.280 nan 0.000 0.580 103 E N 0.127 120.293 120.200 -0.056 0.000 2.396 103 E HA -0.110 4.240 4.350 -0.000 0.000 0.200 103 E C 0.837 177.113 176.600 -0.539 0.000 1.023 103 E CA 0.642 56.831 56.400 -0.350 0.000 0.857 103 E CB -0.211 29.129 29.700 -0.600 0.000 0.775 103 E HN 0.409 nan 8.360 nan 0.000 0.525 104 F N -0.944 118.990 119.950 -0.026 0.000 2.721 104 F HA 0.229 4.756 4.527 -0.000 0.000 0.301 104 F C 1.398 177.164 175.800 -0.056 0.000 1.096 104 F CA -0.079 57.916 58.000 -0.009 0.000 1.308 104 F CB -0.081 38.931 39.000 0.019 0.000 1.086 104 F HN 0.001 nan 8.300 nan 0.000 0.587 105 N N -0.358 118.294 118.700 -0.079 0.000 2.289 105 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 105 N C 0.465 175.760 175.510 -0.360 0.000 1.016 105 N CA 1.008 53.895 53.050 -0.271 0.000 0.872 105 N CB -0.164 38.014 38.487 -0.516 0.000 0.973 105 N HN 0.266 nan 8.380 nan 0.000 0.433 106 Y N 0.138 120.425 120.300 -0.022 0.000 2.555 106 Y HA 0.350 4.900 4.550 -0.000 0.000 0.259 106 Y C 1.185 177.077 175.900 -0.014 0.000 1.179 106 Y CA -0.310 57.699 58.100 -0.152 0.000 1.230 106 Y CB 0.355 38.451 38.460 -0.607 0.000 1.146 106 Y HN -0.050 nan 8.280 nan 0.000 0.526 107 G N -0.336 108.564 108.800 0.167 0.000 2.662 107 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 107 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 107 G C 0.255 175.274 174.900 0.198 0.000 1.271 107 G CA -0.438 44.772 45.100 0.184 0.000 0.816 107 G HN 0.189 nan 8.290 nan 0.000 0.608 108 L N 0.087 121.424 121.223 0.190 0.000 2.109 108 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 108 L C 2.581 179.548 176.870 0.161 0.000 1.086 108 L CA 1.538 56.471 54.840 0.154 0.000 0.760 108 L CB -0.345 41.850 42.059 0.226 0.000 0.910 108 L HN 0.637 nan 8.230 nan 0.000 0.437 109 D N -0.082 120.445 120.400 0.212 0.000 2.097 109 D HA -0.238 4.402 4.640 -0.000 0.000 0.195 109 D C 1.908 178.311 176.300 0.172 0.000 0.989 109 D CA 1.317 55.438 54.000 0.202 0.000 0.827 109 D CB -0.237 40.657 40.800 0.156 0.000 0.966 109 D HN 0.184 nan 8.370 nan 0.000 0.456 110 F N 0.995 120.976 119.950 0.051 0.000 2.134 110 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 110 F C 2.108 177.898 175.800 -0.016 0.000 1.097 110 F CA 0.821 58.840 58.000 0.031 0.000 1.264 110 F CB -0.196 38.846 39.000 0.071 0.000 1.001 110 F HN -0.080 nan 8.300 nan 0.000 0.479 111 L N 0.137 121.399 121.223 0.064 0.000 2.017 111 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 111 L C 2.553 179.263 176.870 -0.267 0.000 1.073 111 L CA 2.010 56.741 54.840 -0.180 0.000 0.745 111 L CB -1.304 40.558 42.059 -0.328 0.000 0.894 111 L HN 0.174 nan 8.230 nan 0.000 0.432 112 H N 0.162 119.199 119.070 -0.054 0.000 2.352 112 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 112 H C 2.215 177.458 175.328 -0.142 0.000 1.097 112 H CA 1.745 57.752 56.048 -0.069 0.000 1.311 112 H CB -0.074 29.674 29.762 -0.023 0.000 1.377 112 H HN 0.430 nan 8.280 nan 0.000 0.504 113 K N 0.378 120.742 120.400 -0.060 0.000 2.057 113 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 113 K C 2.453 178.922 176.600 -0.218 0.000 1.049 113 K CA 0.909 57.110 56.287 -0.142 0.000 0.931 113 K CB 0.023 32.419 32.500 -0.174 0.000 0.714 113 K HN 0.146 nan 8.250 nan 0.000 0.440 114 A N 1.601 124.230 122.820 -0.317 0.000 1.858 114 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 114 A C 2.133 179.579 177.584 -0.230 0.000 1.190 114 A CA 1.273 53.163 52.037 -0.244 0.000 0.617 114 A CB -0.768 18.042 19.000 -0.317 0.000 0.827 114 A HN 0.155 nan 8.150 nan 0.000 0.443 115 L N -0.645 120.357 121.223 -0.369 0.000 2.079 115 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 115 L C 2.999 179.581 176.870 -0.481 0.000 1.081 115 L CA 1.043 55.522 54.840 -0.603 0.000 0.752 115 L CB -0.613 41.103 42.059 -0.571 0.000 0.896 115 L HN 0.457 nan 8.230 nan 0.000 0.433 116 A N 0.277 122.930 122.820 -0.278 0.000 2.070 116 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 116 A C 2.299 179.750 177.584 -0.222 0.000 1.159 116 A CA 1.556 53.471 52.037 -0.204 0.000 0.656 116 A CB -0.908 18.019 19.000 -0.121 0.000 0.800 116 A HN 0.468 nan 8.150 nan 0.000 0.453 117 G N -0.873 107.778 108.800 -0.249 0.000 2.712 117 G HA2 0.346 4.306 3.960 -0.000 0.000 0.212 117 G HA3 0.346 4.306 3.960 -0.000 0.000 0.212 117 G C 0.698 175.423 174.900 -0.291 0.000 1.142 117 G CA 0.576 45.572 45.100 -0.174 0.000 0.789 117 G HN 0.785 nan 8.290 nan 0.000 0.535 118 A N 0.396 122.808 122.820 -0.680 0.000 2.401 118 A HA 0.510 4.830 4.320 -0.000 0.000 0.259 118 A C 0.897 178.179 177.584 -0.504 0.000 1.103 118 A CA -0.308 51.186 52.037 -0.905 0.000 0.789 118 A CB 0.449 18.454 19.000 -1.658 0.000 1.035 118 A HN 0.206 nan 8.150 nan 0.000 0.491 119 K N 1.613 121.874 120.400 -0.232 0.000 2.500 119 K HA 0.208 4.528 4.320 -0.000 0.000 0.206 119 K C -1.098 175.568 176.600 0.109 0.000 1.034 119 K CA 0.211 56.487 56.287 -0.019 0.000 1.179 119 K CB -0.365 32.192 32.500 0.096 0.000 0.884 119 K HN 0.674 nan 8.250 nan 0.000 0.493 120 F N -0.484 119.436 119.950 -0.050 0.000 2.599 120 F HA 0.578 5.104 4.527 -0.000 0.000 0.311 120 F C -2.876 172.873 175.800 -0.085 0.000 1.076 120 F CA -3.544 54.418 58.000 -0.064 0.000 0.937 120 F CB 0.330 39.295 39.000 -0.058 0.000 1.282 120 F HN -0.195 nan 8.300 nan 0.000 0.460 121 P HA 0.194 nan 4.420 nan 0.000 0.275 121 P C -1.662 175.584 177.300 -0.089 0.000 1.228 121 P CA 0.085 63.168 63.100 -0.028 0.000 0.786 121 P CB 0.837 32.533 31.700 -0.007 0.000 0.927 122 Y N 0.368 120.594 120.300 -0.123 0.000 2.387 122 Y HA 0.389 4.939 4.550 -0.000 0.000 0.336 122 Y C 0.637 176.487 175.900 -0.083 0.000 1.067 122 Y CA -0.386 57.641 58.100 -0.122 0.000 1.114 122 Y CB 1.931 40.266 38.460 -0.207 0.000 1.208 122 Y HN 0.190 nan 8.280 nan 0.000 0.458 123 V N 1.292 121.213 119.914 0.012 0.000 2.769 123 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 123 V C -0.930 175.142 176.094 -0.038 0.000 1.061 123 V CA -0.793 61.502 62.300 -0.009 0.000 0.931 123 V CB 1.987 33.785 31.823 -0.041 0.000 1.010 123 V HN 0.868 nan 8.190 nan 0.000 0.433 124 N N 2.086 120.771 118.700 -0.024 0.000 2.493 124 N HA 0.510 5.250 4.740 -0.000 0.000 0.279 124 N C -0.062 175.436 175.510 -0.019 0.000 1.082 124 N CA 0.263 53.288 53.050 -0.041 0.000 0.963 124 N CB 2.440 40.922 38.487 -0.009 0.000 1.627 124 N HN 0.998 nan 8.380 nan 0.000 0.499 125 A N 2.645 125.372 122.820 -0.154 0.000 2.115 125 A HA 0.052 4.372 4.320 -0.000 0.000 0.211 125 A C 1.275 178.931 177.584 0.121 0.000 1.169 125 A CA 0.573 52.526 52.037 -0.141 0.000 0.787 125 A CB -0.176 18.607 19.000 -0.361 0.000 0.858 125 A HN 0.787 nan 8.150 nan 0.000 0.474 126 N N -0.065 118.741 118.700 0.177 0.000 2.254 126 N HA 0.138 4.877 4.740 -0.000 0.000 0.190 126 N C 0.063 175.675 175.510 0.170 0.000 1.107 126 N CA -0.042 53.150 53.050 0.237 0.000 0.869 126 N CB -0.087 38.589 38.487 0.315 0.000 0.983 126 N HN 0.386 nan 8.380 nan 0.000 0.487 127 I N 2.013 122.689 120.570 0.177 0.000 2.371 127 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 127 I C -0.201 175.992 176.117 0.126 0.000 1.028 127 I CA -0.480 60.911 61.300 0.150 0.000 1.345 127 I CB 0.892 39.038 38.000 0.244 0.000 1.407 127 I HN -0.111 nan 8.210 nan 0.000 0.501 128 I N 5.078 125.689 120.570 0.070 0.000 2.441 128 I HA 0.203 4.373 4.170 -0.000 0.000 0.295 128 I C -0.018 176.104 176.117 0.009 0.000 0.994 128 I CA -0.599 60.727 61.300 0.043 0.000 1.144 128 I CB 1.549 39.576 38.000 0.046 0.000 1.314 128 I HN 0.487 nan 8.210 nan 0.000 0.445 129 D N 4.763 125.155 120.400 -0.014 0.000 2.346 129 D HA 0.198 4.838 4.640 -0.000 0.000 0.260 129 D C 1.044 177.337 176.300 -0.012 0.000 1.252 129 D CA 0.042 54.025 54.000 -0.028 0.000 0.895 129 D CB 1.376 42.145 40.800 -0.052 0.000 1.097 129 D HN 0.658 nan 8.370 nan 0.000 0.489 130 A N 4.939 127.754 122.820 -0.008 0.000 2.076 130 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 130 A C 1.936 179.516 177.584 -0.007 0.000 1.160 130 A CA 1.220 53.254 52.037 -0.005 0.000 0.653 130 A CB -0.161 18.837 19.000 -0.004 0.000 0.801 130 A HN 0.623 nan 8.150 nan 0.000 0.455 131 K N -1.186 119.208 120.400 -0.011 0.000 2.296 131 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 131 K C 1.670 178.263 176.600 -0.012 0.000 1.048 131 K CA 1.530 57.810 56.287 -0.012 0.000 0.966 131 K CB 0.064 32.554 32.500 -0.017 0.000 0.754 131 K HN 0.731 nan 8.250 nan 0.000 0.466 132 T N -5.536 109.010 114.554 -0.012 0.000 3.010 132 T HA 0.206 4.556 4.350 -0.000 0.000 0.253 132 T C 1.363 176.062 174.700 -0.001 0.000 0.939 132 T CA 0.412 62.506 62.100 -0.009 0.000 0.910 132 T CB 0.904 69.762 68.868 -0.016 0.000 1.226 132 T HN 0.189 nan 8.240 nan 0.000 0.508 133 G N 1.921 110.722 108.800 0.003 0.000 2.159 133 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.256 133 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.256 133 G C -0.121 174.793 174.900 0.024 0.000 0.977 133 G CA 0.227 45.335 45.100 0.014 0.000 0.652 133 G HN 0.715 nan 8.290 nan 0.000 0.531 134 K N 1.094 121.502 120.400 0.014 0.000 2.118 134 K HA 0.492 4.812 4.320 -0.000 0.000 0.267 134 K C -1.986 174.628 176.600 0.023 0.000 0.991 134 K CA -1.950 54.349 56.287 0.020 0.000 0.916 134 K CB 1.152 33.650 32.500 -0.004 0.000 1.041 134 K HN 0.022 nan 8.250 nan 0.000 0.455 138 T N 4.236 118.891 114.554 0.169 0.000 2.769 138 T HA 0.151 4.500 4.350 -0.000 0.000 0.293 138 T C -1.775 172.880 174.700 -0.076 0.000 0.931 138 T CA -0.753 61.339 62.100 -0.012 0.000 1.139 138 T CB 0.783 69.632 68.868 -0.032 0.000 0.881 138 T HN 0.263 nan 8.240 nan 0.000 0.532 139 P HA -0.045 nan 4.420 nan 0.000 0.219 139 P C -0.200 176.951 177.300 -0.248 0.000 1.150 139 P CA 1.148 64.064 63.100 -0.307 0.000 0.814 139 P CB 0.009 31.375 31.700 -0.558 0.000 0.787 140 Y N -2.604 117.575 120.300 -0.201 0.000 2.624 140 Y HA 0.674 5.224 4.550 -0.000 0.000 0.334 140 Y C -1.739 174.151 175.900 -0.017 0.000 1.155 140 Y CA -2.203 55.825 58.100 -0.119 0.000 1.046 140 Y CB 0.424 38.801 38.460 -0.139 0.000 1.316 140 Y HN -0.214 nan 8.280 nan 0.000 0.457 141 L N 3.447 124.823 121.223 0.255 0.000 2.362 141 L HA 0.746 5.086 4.340 -0.000 0.000 0.275 141 L C -1.662 175.396 176.870 0.312 0.000 0.998 141 L CA -0.767 54.205 54.840 0.221 0.000 0.820 141 L CB 1.437 43.602 42.059 0.177 0.000 1.270 141 L HN 0.724 nan 8.230 nan 0.000 0.415 142 I N 4.592 125.316 120.570 0.256 0.000 2.328 142 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 142 I C -0.634 175.572 176.117 0.148 0.000 1.012 142 I CA -0.462 60.945 61.300 0.179 0.000 1.195 142 I CB 1.467 39.563 38.000 0.160 0.000 1.350 142 I HN 0.611 nan 8.210 nan 0.000 0.464 143 Q N 5.379 125.272 119.800 0.156 0.000 2.333 143 Q HA 0.267 4.607 4.340 -0.000 0.000 0.265 143 Q C -1.056 175.003 176.000 0.098 0.000 0.989 143 Q CA -0.536 55.359 55.803 0.153 0.000 0.842 143 Q CB 1.180 30.069 28.738 0.251 0.000 1.262 143 Q HN 0.374 nan 8.270 nan 0.000 0.451 144 D N 3.101 123.547 120.400 0.077 0.000 2.412 144 D HA 0.140 4.780 4.640 -0.000 0.000 0.257 144 D C -0.777 175.554 176.300 0.051 0.000 1.217 144 D CA 0.615 54.649 54.000 0.058 0.000 0.897 144 D CB 0.672 41.506 40.800 0.056 0.000 1.132 144 D HN 0.421 nan 8.370 nan 0.000 0.493 145 T N 2.821 117.395 114.554 0.032 0.000 2.840 145 T HA 0.256 4.606 4.350 -0.000 0.000 0.287 145 T C 0.388 175.094 174.700 0.009 0.000 0.991 145 T CA -0.777 61.337 62.100 0.022 0.000 0.964 145 T CB 1.530 70.407 68.868 0.015 0.000 0.954 145 T HN 0.201 nan 8.240 nan 0.000 0.438 146 R N 3.162 123.672 120.500 0.018 0.000 2.421 146 R HA 0.417 4.757 4.340 -0.000 0.000 0.305 146 R C -0.146 176.160 176.300 0.009 0.000 1.039 146 R CA -0.127 55.986 56.100 0.022 0.000 1.003 146 R CB -0.086 30.227 30.300 0.022 0.000 0.959 146 R HN 0.564 nan 8.270 nan 0.000 0.427 147 V N 1.582 121.507 119.914 0.019 0.000 3.102 147 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 147 V C -0.966 175.167 176.094 0.064 0.000 1.135 147 V CA -1.018 61.284 62.300 0.004 0.000 1.022 147 V CB 1.896 33.672 31.823 -0.078 0.000 1.056 147 V HN 0.456 nan 8.190 nan 0.000 0.436 148 V N 2.255 122.202 119.914 0.056 0.000 2.540 148 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 148 V C -0.540 175.621 176.094 0.113 0.000 1.035 148 V CA -0.095 62.263 62.300 0.096 0.000 0.873 148 V CB 1.583 33.436 31.823 0.051 0.000 0.992 148 V HN 1.324 nan 8.190 nan 0.000 0.428 149 D N 4.043 124.563 120.400 0.200 0.000 2.447 149 D HA 0.185 4.825 4.640 -0.000 0.000 0.265 149 D C 1.224 177.589 176.300 0.108 0.000 1.250 149 D CA 0.282 54.384 54.000 0.170 0.000 1.046 149 D CB 0.809 41.784 40.800 0.292 0.000 1.095 149 D HN 0.582 nan 8.370 nan 0.000 0.555 150 S N -1.665 114.091 115.700 0.093 0.000 2.595 150 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 150 S C 0.331 174.967 174.600 0.060 0.000 0.974 150 S CA 0.398 58.636 58.200 0.064 0.000 0.942 150 S CB -0.323 62.910 63.200 0.054 0.000 0.766 150 S HN 0.462 nan 8.310 nan 0.000 0.536 151 D N 0.470 120.916 120.400 0.076 0.000 2.431 151 D HA 0.294 4.934 4.640 -0.000 0.000 0.213 151 D C 1.380 177.710 176.300 0.051 0.000 1.130 151 D CA 0.564 54.599 54.000 0.059 0.000 0.834 151 D CB 0.426 41.264 40.800 0.063 0.000 0.985 151 D HN 0.522 nan 8.370 nan 0.000 0.504 152 G N 1.528 110.363 108.800 0.057 0.000 2.179 152 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 152 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 152 G C 0.379 175.300 174.900 0.034 0.000 0.977 152 G CA -0.001 45.123 45.100 0.041 0.000 0.641 152 G HN 0.387 nan 8.290 nan 0.000 0.533 153 Q N 0.231 120.058 119.800 0.046 0.000 2.327 153 Q HA 0.541 4.880 4.340 -0.000 0.000 0.254 153 Q C 0.359 176.332 176.000 -0.044 0.000 0.952 153 Q CA -0.340 55.451 55.803 -0.021 0.000 0.884 153 Q CB 0.387 29.095 28.738 -0.050 0.000 1.224 153 Q HN 0.467 nan 8.270 nan 0.000 0.422 154 I N 4.352 124.850 120.570 -0.121 0.000 2.385 154 I HA 0.263 4.433 4.170 -0.000 0.000 0.294 154 I C 0.013 176.005 176.117 -0.208 0.000 0.988 154 I CA -0.437 60.820 61.300 -0.072 0.000 1.265 154 I CB 0.753 38.737 38.000 -0.027 0.000 1.388 154 I HN 0.562 nan 8.210 nan 0.000 0.480 155 H N 3.387 122.502 119.070 0.074 0.000 2.797 155 H HA 0.337 4.892 4.556 -0.000 0.000 0.372 155 H C -0.767 174.597 175.328 0.061 0.000 1.168 155 H CA -0.743 55.373 56.048 0.113 0.000 1.163 155 H CB 2.278 32.175 29.762 0.224 0.000 1.778 155 H HN 0.374 nan 8.280 nan 0.000 0.551 156 T N 2.986 117.667 114.554 0.211 0.000 2.762 156 T HA 0.168 4.518 4.350 -0.000 0.000 0.303 156 T C 0.065 174.830 174.700 0.109 0.000 0.977 156 T CA -0.517 61.657 62.100 0.123 0.000 0.961 156 T CB -0.053 68.876 68.868 0.101 0.000 0.944 156 T HN 0.114 nan 8.240 nan 0.000 0.481 157 L N 4.820 126.043 121.223 -0.001 0.000 2.275 157 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 157 L C 0.163 176.998 176.870 -0.058 0.000 1.046 157 L CA -0.331 54.436 54.840 -0.122 0.000 0.805 157 L CB 0.574 42.449 42.059 -0.305 0.000 1.193 157 L HN 0.476 nan 8.230 nan 0.000 0.426 158 R N 6.853 127.333 120.500 -0.032 0.000 2.230 158 R HA 0.425 4.765 4.340 -0.000 0.000 0.337 158 R C -0.915 175.347 176.300 -0.064 0.000 1.063 158 R CA -0.329 55.767 56.100 -0.006 0.000 0.935 158 R CB 0.254 30.578 30.300 0.040 0.000 1.121 158 R HN 0.590 nan 8.270 nan 0.000 0.486 159 I N 1.938 122.451 120.570 -0.095 0.000 2.315 159 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 159 I C 0.875 176.809 176.117 -0.306 0.000 1.006 159 I CA -0.395 60.758 61.300 -0.245 0.000 1.265 159 I CB 1.700 39.518 38.000 -0.304 0.000 1.387 159 I HN 0.570 nan 8.210 nan 0.000 0.475 160 G N 5.976 114.588 108.800 -0.314 0.000 2.332 160 G HA2 0.535 4.495 3.960 -0.000 0.000 0.310 160 G HA3 0.535 4.495 3.960 -0.000 0.000 0.310 160 G C -1.327 173.366 174.900 -0.345 0.000 1.123 160 G CA -0.205 44.773 45.100 -0.204 0.000 0.873 160 G HN 0.442 nan 8.290 nan 0.000 0.460 161 Y N 1.380 121.712 120.300 0.053 0.000 2.350 161 Y HA 0.574 5.123 4.550 -0.000 0.000 0.338 161 Y C 0.106 176.025 175.900 0.031 0.000 0.961 161 Y CA -0.922 57.200 58.100 0.036 0.000 1.100 161 Y CB 2.371 40.845 38.460 0.024 0.000 1.179 161 Y HN 0.485 nan 8.280 nan 0.000 0.454 162 I N 2.163 122.803 120.570 0.117 0.000 2.582 162 I HA 0.845 5.015 4.170 -0.000 0.000 0.292 162 I C -0.538 175.431 176.117 -0.247 0.000 1.066 162 I CA -0.458 60.801 61.300 -0.068 0.000 1.053 162 I CB 1.708 39.654 38.000 -0.089 0.000 1.241 162 I HN 0.766 nan 8.210 nan 0.000 0.421 163 G N 5.803 114.339 108.800 -0.440 0.000 2.453 163 G HA2 0.741 4.700 3.960 -0.000 0.000 0.323 163 G HA3 0.741 4.700 3.960 -0.000 0.000 0.323 163 G C -1.753 172.747 174.900 -0.667 0.000 1.198 163 G CA -0.399 44.476 45.100 -0.374 0.000 0.959 163 G HN 0.440 nan 8.290 nan 0.000 0.482 164 F N -0.197 119.826 119.950 0.122 0.000 2.601 164 F HA 0.627 5.154 4.527 -0.000 0.000 0.309 164 F C -0.157 175.729 175.800 0.142 0.000 1.089 164 F CA -0.989 57.084 58.000 0.121 0.000 0.940 164 F CB 2.461 41.528 39.000 0.111 0.000 1.273 164 F HN 0.439 nan 8.300 nan 0.000 0.450 165 V N 2.741 122.841 119.914 0.310 0.000 2.864 165 V HA 0.665 4.784 4.120 -0.000 0.000 0.314 165 V C -2.470 173.710 176.094 0.143 0.000 1.073 165 V CA -2.871 59.565 62.300 0.226 0.000 0.956 165 V CB 2.797 34.722 31.823 0.169 0.000 1.023 165 V HN 0.464 nan 8.190 nan 0.000 0.435 166 P HA 0.251 nan 4.420 nan 0.000 0.268 166 P C -2.341 174.885 177.300 -0.123 0.000 1.204 166 P CA -1.158 61.918 63.100 -0.039 0.000 0.768 166 P CB 0.268 31.919 31.700 -0.083 0.000 0.842 167 P HA -0.162 nan 4.420 nan 0.000 0.221 167 P C 1.065 178.170 177.300 -0.326 0.000 1.145 167 P CA 1.308 64.302 63.100 -0.175 0.000 0.795 167 P CB -0.066 31.556 31.700 -0.130 0.000 0.775 168 Q N -0.376 119.098 119.800 -0.543 0.000 2.508 168 Q HA -0.042 4.297 4.340 -0.000 0.000 0.214 168 Q C 1.274 176.671 176.000 -1.006 0.000 0.979 168 Q CA 0.330 55.540 55.803 -0.989 0.000 0.911 168 Q CB -1.171 26.535 28.738 -1.720 0.000 0.969 168 Q HN 0.455 nan 8.270 nan 0.000 0.504 172 W N 2.843 124.130 121.300 -0.021 0.000 2.363 172 W HA 0.222 4.882 4.660 -0.000 0.000 0.296 172 W C 0.956 177.465 176.519 -0.017 0.000 1.212 172 W CA 0.837 58.171 57.345 -0.018 0.000 1.260 172 W CB -0.390 29.049 29.460 -0.036 0.000 1.131 172 W HN 0.287 nan 8.180 nan 0.000 0.530 173 D N -0.541 119.973 120.400 0.191 0.000 2.788 173 D HA 0.029 4.668 4.640 -0.000 0.000 0.289 173 D C 1.618 177.956 176.300 0.063 0.000 1.340 173 D CA -0.038 54.033 54.000 0.117 0.000 0.831 173 D CB 0.426 41.305 40.800 0.131 0.000 1.103 173 D HN 0.088 nan 8.370 nan 0.000 0.476 174 K N 1.141 121.571 120.400 0.049 0.000 2.052 174 K HA -0.269 4.051 4.320 -0.000 0.000 0.215 174 K C 1.864 178.484 176.600 0.033 0.000 1.053 174 K CA 1.921 58.222 56.287 0.024 0.000 0.934 174 K CB 0.100 32.613 32.500 0.022 0.000 0.717 174 K HN 0.092 nan 8.250 nan 0.000 0.450 175 A N 1.198 124.045 122.820 0.046 0.000 1.908 175 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 175 A C 1.820 179.436 177.584 0.055 0.000 1.181 175 A CA 2.020 54.085 52.037 0.047 0.000 0.627 175 A CB -0.655 18.375 19.000 0.050 0.000 0.818 175 A HN 0.460 nan 8.150 nan 0.000 0.445 176 N N -0.753 117.989 118.700 0.069 0.000 2.409 176 N HA 0.061 4.801 4.740 -0.000 0.000 0.179 176 N C 1.332 176.892 175.510 0.084 0.000 1.032 176 N CA 1.049 54.152 53.050 0.089 0.000 0.898 176 N CB -0.014 38.545 38.487 0.121 0.000 0.971 176 N HN 0.540 nan 8.380 nan 0.000 0.441 177 L N -1.022 120.232 121.223 0.052 0.000 2.766 177 L HA 0.203 4.543 4.340 -0.000 0.000 0.241 177 L C 0.355 177.230 176.870 0.008 0.000 1.080 177 L CA -0.325 54.531 54.840 0.027 0.000 0.909 177 L CB -0.053 41.991 42.059 -0.026 0.000 1.277 177 L HN -0.127 nan 8.230 nan 0.000 0.510 178 N N 1.605 120.309 118.700 0.006 0.000 2.411 178 N HA 0.077 4.816 4.740 -0.000 0.000 0.265 178 N C 1.130 176.644 175.510 0.006 0.000 1.266 178 N CA 1.484 54.533 53.050 -0.001 0.000 0.889 178 N CB 0.782 39.270 38.487 0.002 0.000 1.069 178 N HN 0.383 nan 8.380 nan 0.000 0.476 179 G N 3.098 111.898 108.800 -0.000 0.000 2.179 179 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 179 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 179 G C 0.902 175.806 174.900 0.007 0.000 0.977 179 G CA 0.775 45.877 45.100 0.003 0.000 0.641 179 G HN 0.641 nan 8.290 nan 0.000 0.533 180 K N -0.832 119.574 120.400 0.011 0.000 2.367 180 K HA 0.497 4.817 4.320 -0.000 0.000 0.198 180 K C 0.844 177.450 176.600 0.010 0.000 1.132 180 K CA 1.098 57.395 56.287 0.018 0.000 0.941 180 K CB 1.172 33.696 32.500 0.040 0.000 1.052 180 K HN 0.881 nan 8.250 nan 0.000 0.507 181 V N -0.952 118.963 119.914 0.002 0.000 3.159 181 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 181 V C -0.626 175.455 176.094 -0.022 0.000 1.190 181 V CA -0.914 61.382 62.300 -0.008 0.000 1.037 181 V CB 1.689 33.509 31.823 -0.006 0.000 1.060 181 V HN 0.228 nan 8.190 nan 0.000 0.437 182 T N -0.738 113.805 114.554 -0.017 0.000 2.910 182 T HA 0.891 5.241 4.350 -0.000 0.000 0.287 182 T C -0.796 173.892 174.700 -0.019 0.000 1.050 182 T CA -0.818 61.267 62.100 -0.026 0.000 1.011 182 T CB 1.802 70.662 68.868 -0.013 0.000 1.195 182 T HN 1.316 nan 8.240 nan 0.000 0.540 183 V N 1.844 121.741 119.914 -0.028 0.000 2.686 183 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 183 V C -0.770 175.332 176.094 0.013 0.000 1.065 183 V CA -1.131 61.165 62.300 -0.008 0.000 0.894 183 V CB 1.836 33.627 31.823 -0.054 0.000 1.004 183 V HN 0.898 nan 8.190 nan 0.000 0.424 184 N N 1.558 120.295 118.700 0.063 0.000 2.493 184 N HA 0.243 4.983 4.740 -0.000 0.000 0.275 184 N C -0.402 175.156 175.510 0.081 0.000 1.186 184 N CA -0.518 52.576 53.050 0.073 0.000 0.978 184 N CB 0.953 39.509 38.487 0.114 0.000 1.184 184 N HN 0.902 nan 8.380 nan 0.000 0.487 185 D N 0.336 120.775 120.400 0.065 0.000 2.531 185 D HA -0.040 4.599 4.640 -0.000 0.000 0.239 185 D C 1.333 177.690 176.300 0.095 0.000 1.144 185 D CA 0.178 54.219 54.000 0.069 0.000 0.869 185 D CB 0.424 41.272 40.800 0.080 0.000 1.160 185 D HN 0.378 nan 8.370 nan 0.000 0.484 186 I N 2.481 123.083 120.570 0.054 0.000 2.099 186 I HA -0.339 3.831 4.170 -0.000 0.000 0.239 186 I C 2.270 178.259 176.117 -0.215 0.000 1.066 186 I CA 1.359 62.603 61.300 -0.093 0.000 1.324 186 I CB -0.431 37.465 38.000 -0.173 0.000 1.037 186 I HN 0.526 nan 8.210 nan 0.000 0.401 187 T N -0.327 114.184 114.554 -0.071 0.000 2.708 187 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 187 T C 1.813 176.485 174.700 -0.047 0.000 1.037 187 T CA 1.612 63.662 62.100 -0.083 0.000 1.146 187 T CB -0.330 68.523 68.868 -0.025 0.000 0.865 187 T HN 0.430 nan 8.240 nan 0.000 0.435 188 E N 0.485 120.702 120.200 0.029 0.000 2.085 188 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 188 E C 2.070 178.720 176.600 0.083 0.000 0.994 188 E CA 1.517 57.942 56.400 0.042 0.000 0.801 188 E CB -0.092 29.654 29.700 0.076 0.000 0.743 188 E HN 0.434 nan 8.360 nan 0.000 0.453 189 T N 0.570 115.223 114.554 0.164 0.000 2.777 189 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 189 T C 1.887 176.849 174.700 0.436 0.000 1.040 189 T CA 1.204 63.507 62.100 0.339 0.000 1.141 189 T CB -0.299 68.877 68.868 0.514 0.000 0.868 189 T HN 0.336 nan 8.240 nan 0.000 0.444 190 A N 2.071 125.084 122.820 0.320 0.000 1.883 190 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 190 A C 2.388 180.079 177.584 0.179 0.000 1.186 190 A CA 1.505 53.731 52.037 0.314 0.000 0.624 190 A CB -0.546 18.471 19.000 0.028 0.000 0.822 190 A HN 0.415 nan 8.150 nan 0.000 0.444 191 R N 0.009 120.551 120.500 0.070 0.000 2.120 191 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 191 R C 2.232 178.544 176.300 0.020 0.000 1.123 191 R CA 1.718 57.828 56.100 0.018 0.000 0.975 191 R CB -0.303 29.980 30.300 -0.029 0.000 0.866 191 R HN 0.816 nan 8.270 nan 0.000 0.446 192 K N -1.001 119.413 120.400 0.023 0.000 2.243 192 K HA -0.067 4.252 4.320 -0.000 0.000 0.201 192 K C 1.340 177.881 176.600 -0.098 0.000 1.051 192 K CA 1.094 57.340 56.287 -0.068 0.000 0.970 192 K CB -0.075 32.340 32.500 -0.141 0.000 0.755 192 K HN 0.173 nan 8.250 nan 0.000 0.465 193 Y N 1.262 121.600 120.300 0.064 0.000 2.397 193 Y HA 0.141 4.691 4.550 -0.000 0.000 0.292 193 Y C 2.086 177.935 175.900 -0.086 0.000 1.115 193 Y CA 0.249 58.361 58.100 0.020 0.000 1.208 193 Y CB 0.120 38.632 38.460 0.086 0.000 1.046 193 Y HN -0.103 nan 8.280 nan 0.000 0.552 194 I N 0.469 121.105 120.570 0.110 0.000 2.163 194 I HA -0.247 3.922 4.170 -0.000 0.000 0.243 194 I C -0.803 175.298 176.117 -0.028 0.000 1.085 194 I CA 1.226 62.536 61.300 0.015 0.000 1.347 194 I CB -1.356 36.665 38.000 0.034 0.000 1.044 194 I HN 0.145 nan 8.210 nan 0.000 0.408 195 P HA -0.182 nan 4.420 nan 0.000 0.215 195 P C 0.715 177.999 177.300 -0.027 0.000 1.153 195 P CA 1.154 64.242 63.100 -0.021 0.000 0.853 195 P CB -0.048 31.641 31.700 -0.019 0.000 0.788 199 A N 2.041 124.858 122.820 -0.006 0.000 2.024 199 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 199 A C 1.665 179.265 177.584 0.027 0.000 1.164 199 A CA 1.422 53.466 52.037 0.012 0.000 0.643 199 A CB -0.288 18.720 19.000 0.015 0.000 0.806 199 A HN 0.182 nan 8.150 nan 0.000 0.451 200 K N -1.511 118.908 120.400 0.032 0.000 2.444 200 K HA 0.235 4.555 4.320 -0.000 0.000 0.193 200 K C 0.819 177.451 176.600 0.055 0.000 1.024 200 K CA 0.460 56.782 56.287 0.059 0.000 1.077 200 K CB 0.027 32.587 32.500 0.101 0.000 0.833 200 K HN 0.646 nan 8.250 nan 0.000 0.517 201 G N 1.107 109.931 108.800 0.039 0.000 2.131 201 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.201 201 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.201 201 G C 0.074 175.001 174.900 0.045 0.000 1.000 201 G CA -0.111 45.018 45.100 0.047 0.000 0.680 201 G HN 0.381 nan 8.290 nan 0.000 0.514 202 A N 0.090 122.921 122.820 0.019 0.000 2.492 202 A HA 0.545 4.865 4.320 -0.000 0.000 0.254 202 A C 1.154 178.747 177.584 0.015 0.000 1.091 202 A CA 0.808 52.844 52.037 -0.002 0.000 0.768 202 A CB 0.317 19.289 19.000 -0.047 0.000 1.028 202 A HN 0.238 nan 8.150 nan 0.000 0.498 203 D N 1.044 121.455 120.400 0.019 0.000 2.277 203 D HA 0.100 4.740 4.640 -0.000 0.000 0.209 203 D C 0.070 176.369 176.300 -0.002 0.000 0.970 203 D CA 1.237 55.275 54.000 0.064 0.000 0.874 203 D CB 0.399 41.252 40.800 0.087 0.000 0.982 203 D HN 0.287 nan 8.370 nan 0.000 0.504 204 V N 1.246 121.113 119.914 -0.079 0.000 2.709 204 V HA 0.334 4.454 4.120 -0.000 0.000 0.308 204 V C -0.271 175.742 176.094 -0.135 0.000 1.062 204 V CA -0.812 61.424 62.300 -0.107 0.000 0.901 204 V CB 2.962 34.688 31.823 -0.161 0.000 1.003 204 V HN -0.271 nan 8.190 nan 0.000 0.425 205 V N 4.805 124.658 119.914 -0.101 0.000 2.350 205 V HA 0.440 4.559 4.120 -0.000 0.000 0.285 205 V C -0.393 175.656 176.094 -0.074 0.000 1.014 205 V CA -0.520 61.722 62.300 -0.097 0.000 0.831 205 V CB 1.878 33.670 31.823 -0.052 0.000 1.000 205 V HN 0.624 nan 8.190 nan 0.000 0.433 206 V N 6.047 125.897 119.914 -0.107 0.000 2.328 206 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 206 V C 0.104 176.250 176.094 0.087 0.000 1.021 206 V CA -0.655 61.630 62.300 -0.025 0.000 0.838 206 V CB 1.675 33.449 31.823 -0.082 0.000 0.999 206 V HN 0.574 nan 8.190 nan 0.000 0.447 207 V N 6.146 126.141 119.914 0.134 0.000 2.455 207 V HA 0.236 4.356 4.120 -0.000 0.000 0.273 207 V C 0.145 176.388 176.094 0.247 0.000 1.045 207 V CA -0.149 62.293 62.300 0.237 0.000 0.976 207 V CB 1.650 33.616 31.823 0.238 0.000 0.993 207 V HN 0.641 nan 8.190 nan 0.000 0.475 208 V N 5.408 125.482 119.914 0.266 0.000 2.275 208 V HA 0.640 4.760 4.120 -0.000 0.000 0.272 208 V C 0.367 176.653 176.094 0.319 0.000 1.028 208 V CA -0.479 61.970 62.300 0.249 0.000 0.810 208 V CB 1.137 33.069 31.823 0.180 0.000 1.043 208 V HN 0.908 nan 8.190 nan 0.000 0.453 209 A N 2.643 125.676 122.820 0.355 0.000 2.273 209 A HA 0.576 4.896 4.320 -0.000 0.000 0.315 209 A C -0.349 177.445 177.584 0.350 0.000 1.256 209 A CA -0.534 51.741 52.037 0.396 0.000 0.851 209 A CB 0.084 19.243 19.000 0.264 0.000 1.172 209 A HN 0.922 nan 8.150 nan 0.000 0.508 210 H N 1.934 121.160 119.070 0.261 0.000 3.045 210 H HA 0.514 5.070 4.556 -0.000 0.000 0.254 210 H C -0.082 175.353 175.328 0.178 0.000 1.747 210 H CA 1.094 57.285 56.048 0.238 0.000 1.444 210 H CB -0.109 29.779 29.762 0.211 0.000 1.778 210 H HN 0.534 nan 8.280 nan 0.000 0.544 211 S N 2.362 118.120 115.700 0.097 0.000 2.548 211 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 211 S C 0.130 174.852 174.600 0.202 0.000 1.150 211 S CA -0.305 57.952 58.200 0.094 0.000 0.907 211 S CB 0.775 64.009 63.200 0.055 0.000 1.108 211 S HN 0.754 nan 8.310 nan 0.000 0.459 212 G N 1.451 110.405 108.800 0.256 0.000 2.510 212 G HA2 0.594 4.554 3.960 -0.000 0.000 0.280 212 G HA3 0.594 4.554 3.960 -0.000 0.000 0.280 212 G C -1.029 173.881 174.900 0.017 0.000 1.386 212 G CA -0.449 44.804 45.100 0.256 0.000 1.047 212 G HN 0.775 nan 8.290 nan 0.000 0.527 213 L N -0.027 121.208 121.223 0.020 0.000 2.349 213 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 213 L C -0.149 176.734 176.870 0.022 0.000 0.996 213 L CA -0.654 54.084 54.840 -0.170 0.000 0.825 213 L CB 1.686 43.496 42.059 -0.416 0.000 1.243 213 L HN 0.518 nan 8.230 nan 0.000 0.412 214 S N 3.226 118.892 115.700 -0.056 0.000 2.548 214 S HA 0.798 5.268 4.470 -0.000 0.000 0.286 214 S C 0.533 175.071 174.600 -0.104 0.000 1.098 214 S CA -0.009 58.194 58.200 0.005 0.000 0.930 214 S CB 1.789 65.024 63.200 0.057 0.000 1.070 214 S HN 0.942 nan 8.310 nan 0.000 0.480 215 A N 2.519 125.285 122.820 -0.090 0.000 2.251 215 A HA 0.258 4.578 4.320 -0.000 0.000 0.209 215 A C 0.289 177.799 177.584 -0.124 0.000 1.187 215 A CA 0.073 51.970 52.037 -0.233 0.000 0.823 215 A CB -0.518 18.387 19.000 -0.159 0.000 0.846 215 A HN 0.810 nan 8.150 nan 0.000 0.486 216 D N 2.045 122.448 120.400 0.006 0.000 2.515 216 D HA 0.150 4.790 4.640 -0.000 0.000 0.232 216 D C -2.127 174.251 176.300 0.131 0.000 1.157 216 D CA -0.641 53.397 54.000 0.063 0.000 0.871 216 D CB 0.276 41.131 40.800 0.093 0.000 1.200 216 D HN 0.243 nan 8.370 nan 0.000 0.466 217 P HA -0.054 nan 4.420 nan 0.000 0.269 217 P C -0.252 177.037 177.300 -0.019 0.000 1.209 217 P CA -0.313 62.830 63.100 0.071 0.000 0.776 217 P CB 0.215 31.927 31.700 0.020 0.000 0.876 218 Y N 2.193 122.315 120.300 -0.296 0.000 2.904 218 Y HA -0.011 4.539 4.550 -0.001 0.000 0.336 218 Y C 0.387 176.051 175.900 -0.394 0.000 1.263 218 Y CA 0.911 58.558 58.100 -0.754 0.000 1.547 218 Y CB 0.286 38.364 38.460 -0.638 0.000 1.272 218 Y HN 0.403 nan 8.280 nan 0.000 0.596 219 Q N 5.139 124.213 119.800 -1.210 0.000 2.284 219 Q HA 0.629 4.969 4.340 -0.000 0.000 0.269 219 Q C -0.934 174.415 176.000 -1.086 0.000 1.026 219 Q CA -0.668 54.561 55.803 -0.957 0.000 0.831 219 Q CB 1.698 30.175 28.738 -0.435 0.000 1.322 219 Q HN 0.995 nan 8.270 nan 0.000 0.419 223 E N 1.625 121.855 120.200 0.050 0.000 2.106 223 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 223 E C -0.096 176.571 176.600 0.111 0.000 0.984 223 E CA 0.987 57.427 56.400 0.067 0.000 0.806 223 E CB 0.018 29.805 29.700 0.145 0.000 0.750 223 E HN 0.602 nan 8.360 nan 0.000 0.458 224 N N 0.735 119.521 118.700 0.144 0.000 2.621 224 N HA 0.125 4.865 4.740 -0.000 0.000 0.237 224 N C -1.123 174.421 175.510 0.057 0.000 0.997 224 N CA -0.049 53.071 53.050 0.116 0.000 0.918 224 N CB 1.861 40.434 38.487 0.143 0.000 1.122 224 N HN -0.097 nan 8.380 nan 0.000 0.510 225 S N 0.274 115.969 115.700 -0.007 0.000 2.593 225 S HA 0.083 4.552 4.470 -0.000 0.000 0.236 225 S C 1.822 176.238 174.600 -0.307 0.000 0.991 225 S CA -0.341 57.859 58.200 0.000 0.000 0.963 225 S CB 0.588 63.880 63.200 0.154 0.000 0.865 225 S HN 0.261 nan 8.310 nan 0.000 0.488 226 V N 0.759 120.412 119.914 -0.434 0.000 2.407 226 V HA -0.189 3.930 4.120 -0.000 0.000 0.248 226 V C 1.849 177.587 176.094 -0.594 0.000 1.055 226 V CA 1.667 63.601 62.300 -0.610 0.000 1.049 226 V CB -0.663 30.504 31.823 -1.093 0.000 0.662 226 V HN 0.623 nan 8.190 nan 0.000 0.455 227 Y N 0.410 120.257 120.300 -0.756 0.000 2.128 227 Y HA -0.315 4.235 4.550 -0.001 0.000 0.284 227 Y C 2.369 177.968 175.900 -0.503 0.000 1.154 227 Y CA 2.132 59.841 58.100 -0.651 0.000 1.149 227 Y CB -0.331 37.736 38.460 -0.656 0.000 0.976 227 Y HN 0.393 nan 8.280 nan 0.000 0.505 228 Y N -1.030 119.266 120.300 -0.005 0.000 2.220 228 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 228 Y C 2.380 178.162 175.900 -0.196 0.000 1.129 228 Y CA 0.830 58.886 58.100 -0.074 0.000 1.161 228 Y CB -1.273 37.186 38.460 -0.001 0.000 0.997 228 Y HN 0.051 nan 8.280 nan 0.000 0.522 229 L N 0.153 121.286 121.223 -0.150 0.000 2.081 229 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 229 L C 2.468 179.208 176.870 -0.217 0.000 1.080 229 L CA 1.952 56.670 54.840 -0.203 0.000 0.754 229 L CB -0.789 41.114 42.059 -0.259 0.000 0.893 229 L HN 0.386 nan 8.230 nan 0.000 0.433 230 S N -1.261 114.254 115.700 -0.309 0.000 2.555 230 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 230 S C 1.553 176.002 174.600 -0.253 0.000 0.978 230 S CA 0.548 58.566 58.200 -0.303 0.000 0.934 230 S CB -0.105 62.844 63.200 -0.417 0.000 0.766 230 S HN 0.548 nan 8.310 nan 0.000 0.533 231 Q N 0.462 120.125 119.800 -0.229 0.000 2.282 231 Q HA 0.319 4.659 4.340 -0.000 0.000 0.206 231 Q C -0.626 175.306 176.000 -0.113 0.000 0.878 231 Q CA -0.172 55.533 55.803 -0.162 0.000 0.944 231 Q CB 0.909 29.564 28.738 -0.140 0.000 1.100 231 Q HN 0.376 nan 8.270 nan 0.000 0.509 232 V N 3.543 123.391 119.914 -0.110 0.000 2.455 232 V HA 0.160 4.280 4.120 -0.000 0.000 0.273 232 V C -2.103 173.954 176.094 -0.062 0.000 1.045 232 V CA -1.657 60.594 62.300 -0.082 0.000 0.976 232 V CB 0.603 32.382 31.823 -0.075 0.000 0.993 232 V HN 0.071 nan 8.190 nan 0.000 0.475 233 P HA 0.250 nan 4.420 nan 0.000 0.266 233 P C 0.921 178.205 177.300 -0.027 0.000 1.195 233 P CA 1.063 64.141 63.100 -0.037 0.000 0.768 233 P CB 0.629 32.309 31.700 -0.032 0.000 0.838 234 G N 1.029 109.815 108.800 -0.024 0.000 2.176 234 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 234 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 234 G C 0.046 174.936 174.900 -0.016 0.000 0.979 234 G CA -0.195 44.894 45.100 -0.017 0.000 0.641 234 G HN 0.531 nan 8.290 nan 0.000 0.530 235 V N 1.761 121.662 119.914 -0.021 0.000 2.439 235 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 235 V C 0.922 177.003 176.094 -0.021 0.000 1.040 235 V CA 0.509 62.798 62.300 -0.017 0.000 1.002 235 V CB 1.394 33.197 31.823 -0.033 0.000 1.000 235 V HN 0.281 nan 8.190 nan 0.000 0.477 236 D N 3.389 123.779 120.400 -0.017 0.000 2.355 236 D HA 0.341 4.981 4.640 -0.000 0.000 0.206 236 D C 0.587 176.883 176.300 -0.007 0.000 1.010 236 D CA 0.856 54.846 54.000 -0.017 0.000 0.875 236 D CB 1.120 41.903 40.800 -0.027 0.000 0.966 236 D HN 0.653 nan 8.370 nan 0.000 0.512 237 A N 0.193 123.016 122.820 0.005 0.000 2.577 237 A HA 0.612 4.931 4.320 -0.000 0.000 0.297 237 A C -1.070 176.546 177.584 0.054 0.000 1.060 237 A CA -0.594 51.461 52.037 0.031 0.000 0.697 237 A CB 1.035 20.058 19.000 0.039 0.000 1.281 237 A HN -0.024 nan 8.150 nan 0.000 0.402 241 G N -0.909 107.943 108.800 0.087 0.000 2.435 241 G HA2 0.409 4.368 3.960 -0.000 0.000 0.228 241 G HA3 0.409 4.368 3.960 -0.000 0.000 0.228 241 G C -0.322 174.608 174.900 0.051 0.000 1.198 241 G CA 1.023 46.131 45.100 0.014 0.000 0.948 241 G HN 2.146 nan 8.290 nan 0.000 0.487 242 H N -1.522 117.398 119.070 -0.250 0.000 5.008 242 H HA -0.279 4.276 4.556 -0.000 0.000 0.076 242 H C 2.043 177.353 175.328 -0.031 0.000 0.562 242 H CA 3.590 59.467 56.048 -0.286 0.000 1.089 242 H CB -1.334 28.167 29.762 -0.435 0.000 0.500 242 H HN 1.523 nan 8.280 nan 0.000 0.725 243 A N 0.282 123.098 122.820 -0.006 0.000 2.168 243 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 243 A C 0.809 178.422 177.584 0.048 0.000 1.152 243 A CA 1.251 53.275 52.037 -0.022 0.000 0.716 243 A CB -0.694 18.407 19.000 0.168 0.000 0.794 243 A HN 0.896 nan 8.150 nan 0.000 0.465 244 H N -2.431 116.623 119.070 -0.026 0.000 2.820 244 H HA -0.208 4.348 4.556 -0.000 0.000 0.295 244 H C 0.542 175.846 175.328 -0.040 0.000 1.187 244 H CA -0.154 55.865 56.048 -0.049 0.000 1.144 244 H CB -1.712 27.993 29.762 -0.095 0.000 1.354 244 H HN 0.762 nan 8.280 nan 0.000 0.395 245 A N 0.209 123.106 122.820 0.129 0.000 2.464 245 A HA 0.780 5.100 4.320 -0.000 0.000 0.268 245 A C -0.186 177.447 177.584 0.080 0.000 1.244 245 A CA -0.383 51.735 52.037 0.135 0.000 0.871 245 A CB 1.693 20.863 19.000 0.283 0.000 1.400 245 A HN 0.084 nan 8.150 nan 0.000 0.455 246 V N 0.297 120.297 119.914 0.144 0.000 2.378 246 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 246 V C -1.160 175.089 176.094 0.257 0.000 1.016 246 V CA -0.091 62.219 62.300 0.017 0.000 0.840 246 V CB 0.710 32.443 31.823 -0.150 0.000 0.994 246 V HN 0.685 nan 8.190 nan 0.000 0.431 247 F N 7.843 127.760 119.950 -0.056 0.000 2.540 247 F HA 0.787 5.313 4.527 -0.000 0.000 0.317 247 F C -2.402 173.364 175.800 -0.057 0.000 1.104 247 F CA -2.325 55.655 58.000 -0.033 0.000 0.913 247 F CB 2.794 41.659 39.000 -0.224 0.000 1.170 247 F HN 0.331 nan 8.300 nan 0.000 0.450 248 P HA 0.529 nan 4.420 nan 0.000 0.274 248 P C -0.802 176.287 177.300 -0.352 0.000 1.231 248 P CA -0.034 62.409 63.100 -1.094 0.000 0.790 248 P CB 1.647 32.870 31.700 -0.794 0.000 0.951 249 G N 0.848 109.532 108.800 -0.193 0.000 2.356 249 G HA2 0.122 4.082 3.960 -0.000 0.000 0.294 249 G HA3 0.122 4.082 3.960 -0.000 0.000 0.294 249 G C 0.081 175.009 174.900 0.047 0.000 1.423 249 G CA -0.629 44.467 45.100 -0.007 0.000 0.806 249 G HN 0.260 nan 8.290 nan 0.000 0.527 250 K N -0.649 119.753 120.400 0.004 0.000 2.283 250 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 250 K C 1.348 177.902 176.600 -0.077 0.000 1.048 250 K CA 1.210 57.487 56.287 -0.017 0.000 0.948 250 K CB 0.079 32.564 32.500 -0.025 0.000 0.742 250 K HN 0.378 nan 8.250 nan 0.000 0.458 251 D N -0.152 120.135 120.400 -0.189 0.000 2.309 251 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 251 D C 0.493 176.384 176.300 -0.682 0.000 0.968 251 D CA 1.067 54.764 54.000 -0.504 0.000 0.882 251 D CB 0.063 40.397 40.800 -0.778 0.000 0.918 251 D HN 0.181 nan 8.370 nan 0.000 0.503 252 F N -0.783 119.240 119.950 0.123 0.000 2.698 252 F HA 0.422 4.949 4.527 -0.001 0.000 0.304 252 F C 1.823 177.712 175.800 0.148 0.000 1.108 252 F CA -0.525 57.589 58.000 0.191 0.000 1.263 252 F CB -0.094 39.154 39.000 0.413 0.000 1.013 252 F HN -0.161 nan 8.300 nan 0.000 0.532 253 A N 0.315 123.232 122.820 0.161 0.000 2.019 253 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 253 A C 1.780 179.430 177.584 0.110 0.000 1.164 253 A CA 1.576 53.681 52.037 0.114 0.000 0.644 253 A CB -0.418 18.611 19.000 0.049 0.000 0.805 253 A HN 0.303 nan 8.150 nan 0.000 0.449 254 N N 0.051 118.812 118.700 0.101 0.000 2.314 254 N HA 0.152 4.892 4.740 -0.000 0.000 0.200 254 N C -0.205 175.361 175.510 0.092 0.000 1.135 254 N CA 0.174 53.270 53.050 0.076 0.000 0.835 254 N CB 0.348 38.859 38.487 0.041 0.000 0.989 254 N HN 0.352 nan 8.380 nan 0.000 0.478 255 I N 1.266 121.927 120.570 0.152 0.000 2.342 255 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 255 I C 0.892 177.112 176.117 0.170 0.000 1.010 255 I CA -0.580 60.810 61.300 0.150 0.000 1.308 255 I CB 1.037 39.184 38.000 0.245 0.000 1.400 255 I HN -0.150 nan 8.210 nan 0.000 0.488 256 K N 4.555 125.037 120.400 0.137 0.000 2.447 256 K HA 0.207 4.527 4.320 -0.000 0.000 0.281 256 K C 1.019 177.774 176.600 0.258 0.000 1.031 256 K CA 0.962 57.350 56.287 0.170 0.000 1.019 256 K CB 0.309 32.890 32.500 0.135 0.000 0.918 256 K HN 0.940 nan 8.250 nan 0.000 0.476 257 G N 2.069 110.970 108.800 0.170 0.000 2.176 257 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 257 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 257 G C 0.006 174.988 174.900 0.137 0.000 0.979 257 G CA 0.086 45.261 45.100 0.125 0.000 0.641 257 G HN 0.876 nan 8.290 nan 0.000 0.530 258 A N 0.661 123.600 122.820 0.198 0.000 2.310 258 A HA 0.538 4.858 4.320 -0.000 0.000 0.300 258 A C 0.036 177.729 177.584 0.182 0.000 1.269 258 A CA 0.254 52.447 52.037 0.261 0.000 0.909 258 A CB 0.434 19.663 19.000 0.381 0.000 1.144 258 A HN 0.295 nan 8.150 nan 0.000 0.540 259 D N 3.723 124.212 120.400 0.149 0.000 2.428 259 D HA 0.209 4.849 4.640 -0.000 0.000 0.221 259 D C 0.912 177.229 176.300 0.029 0.000 1.123 259 D CA -0.497 53.550 54.000 0.080 0.000 0.869 259 D CB 0.395 41.234 40.800 0.064 0.000 1.032 259 D HN 0.304 nan 8.370 nan 0.000 0.506 260 I N 3.005 123.570 120.570 -0.008 0.000 2.394 260 I HA -0.155 4.014 4.170 -0.000 0.000 0.251 260 I C 2.298 178.356 176.117 -0.099 0.000 1.136 260 I CA 0.605 61.839 61.300 -0.110 0.000 1.425 260 I CB -1.451 36.511 38.000 -0.063 0.000 1.079 260 I HN 0.399 nan 8.210 nan 0.000 0.425 261 A N 0.869 123.664 122.820 -0.041 0.000 1.858 261 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 261 A C 2.415 179.983 177.584 -0.026 0.000 1.190 261 A CA 1.482 53.501 52.037 -0.029 0.000 0.617 261 A CB -0.470 18.524 19.000 -0.010 0.000 0.827 261 A HN 0.293 nan 8.150 nan 0.000 0.443 262 K N -1.935 118.459 120.400 -0.010 0.000 2.103 262 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 262 K C 1.001 177.605 176.600 0.007 0.000 1.052 262 K CA 0.748 57.039 56.287 0.006 0.000 0.945 262 K CB -0.213 32.301 32.500 0.024 0.000 0.722 262 K HN 0.789 nan 8.250 nan 0.000 0.443 263 G N 2.303 111.094 108.800 -0.015 0.000 2.204 263 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 263 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 263 G C 0.013 175.032 174.900 0.198 0.000 1.062 263 G CA 0.461 45.565 45.100 0.007 0.000 0.798 263 G HN 0.403 nan 8.290 nan 0.000 0.496 264 T N -2.504 112.163 114.554 0.188 0.000 2.912 264 T HA 0.766 5.116 4.350 -0.000 0.000 0.288 264 T C -0.586 174.251 174.700 0.228 0.000 1.030 264 T CA -1.059 61.153 62.100 0.186 0.000 1.020 264 T CB 2.780 71.702 68.868 0.089 0.000 1.056 264 T HN 1.051 nan 8.240 nan 0.000 0.480 265 L N 2.934 124.217 121.223 0.100 0.000 2.372 265 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 265 L C -0.097 176.709 176.870 -0.107 0.000 0.989 265 L CA 0.035 54.867 54.840 -0.013 0.000 0.841 265 L CB 0.516 42.456 42.059 -0.199 0.000 1.225 265 L HN 0.843 nan 8.230 nan 0.000 0.414 266 N N 4.349 123.001 118.700 -0.081 0.000 2.714 266 N HA -0.238 4.502 4.740 -0.000 0.000 0.252 266 N C 1.018 176.493 175.510 -0.059 0.000 1.014 266 N CA 1.198 54.194 53.050 -0.090 0.000 0.735 266 N CB -1.007 37.367 38.487 -0.189 0.000 0.924 266 N HN 1.189 nan 8.380 nan 0.000 0.540 267 G N -2.666 106.123 108.800 -0.018 0.000 2.179 267 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 267 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 267 G C 0.059 174.954 174.900 -0.007 0.000 0.977 267 G CA 0.393 45.489 45.100 -0.006 0.000 0.641 267 G HN 0.461 nan 8.290 nan 0.000 0.533 268 V N 3.152 123.051 119.914 -0.024 0.000 2.407 268 V HA 0.492 4.611 4.120 -0.000 0.000 0.278 268 V C -1.490 174.616 176.094 0.020 0.000 1.037 268 V CA -1.660 60.627 62.300 -0.022 0.000 0.900 268 V CB 1.677 33.459 31.823 -0.069 0.000 0.983 268 V HN 0.191 nan 8.190 nan 0.000 0.459 269 P HA 0.367 nan 4.420 nan 0.000 0.271 269 P C -0.757 176.613 177.300 0.116 0.000 1.216 269 P CA 0.082 63.237 63.100 0.091 0.000 0.771 269 P CB 1.193 32.935 31.700 0.069 0.000 0.864 270 A N 2.766 125.719 122.820 0.221 0.000 2.549 270 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 270 A C -1.282 176.576 177.584 0.456 0.000 1.061 270 A CA -0.650 51.553 52.037 0.277 0.000 0.690 270 A CB 1.924 20.971 19.000 0.079 0.000 1.287 270 A HN 0.436 nan 8.150 nan 0.000 0.402 277 G N 1.716 110.698 108.800 0.303 0.000 2.143 277 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.249 277 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.249 277 G C 0.769 175.810 174.900 0.234 0.000 0.981 277 G CA 0.788 46.037 45.100 0.247 0.000 0.665 277 G HN 0.287 nan 8.290 nan 0.000 0.528 278 D N -0.188 120.368 120.400 0.260 0.000 2.371 278 D HA 0.146 4.785 4.640 -0.000 0.000 0.221 278 D C 0.716 177.045 176.300 0.047 0.000 0.986 278 D CA 1.066 55.181 54.000 0.191 0.000 0.899 278 D CB -0.093 40.833 40.800 0.210 0.000 0.902 278 D HN 0.605 nan 8.370 nan 0.000 0.530 279 H N -1.690 117.430 119.070 0.083 0.000 3.016 279 H HA 0.587 5.143 4.556 -0.000 0.000 0.362 279 H C -1.515 173.847 175.328 0.056 0.000 1.233 279 H CA -0.991 55.093 56.048 0.060 0.000 1.124 279 H CB 1.530 31.317 29.762 0.040 0.000 1.850 279 H HN -0.031 nan 8.280 nan 0.000 0.549 280 L N 0.918 122.243 121.223 0.171 0.000 2.329 280 L HA 0.714 5.054 4.340 -0.000 0.000 0.279 280 L C 0.229 177.157 176.870 0.097 0.000 1.014 280 L CA -0.183 54.722 54.840 0.109 0.000 0.814 280 L CB 1.429 43.525 42.059 0.062 0.000 1.257 280 L HN 0.805 nan 8.230 nan 0.000 0.424 281 G N 4.175 113.019 108.800 0.073 0.000 2.353 281 G HA2 0.540 4.500 3.960 -0.000 0.000 0.284 281 G HA3 0.540 4.500 3.960 -0.000 0.000 0.284 281 G C -1.297 173.632 174.900 0.050 0.000 1.172 281 G CA -0.315 44.818 45.100 0.054 0.000 0.854 281 G HN 0.521 nan 8.290 nan 0.000 0.485 282 V N 3.276 123.219 119.914 0.048 0.000 2.419 282 V HA 0.289 4.408 4.120 -0.000 0.000 0.287 282 V C -0.280 175.840 176.094 0.044 0.000 1.017 282 V CA -0.700 61.623 62.300 0.039 0.000 0.844 282 V CB 1.515 33.355 31.823 0.029 0.000 1.011 282 V HN 0.538 nan 8.190 nan 0.000 0.429 283 V N 3.917 123.858 119.914 0.046 0.000 2.435 283 V HA 0.524 4.644 4.120 -0.000 0.000 0.290 283 V C -0.532 175.579 176.094 0.028 0.000 1.030 283 V CA -0.432 61.896 62.300 0.047 0.000 0.881 283 V CB 1.948 33.808 31.823 0.061 0.000 0.983 283 V HN 0.801 nan 8.190 nan 0.000 0.445 284 D N 5.386 125.800 120.400 0.023 0.000 2.408 284 D HA 0.531 5.171 4.640 -0.000 0.000 0.243 284 D C -0.700 175.604 176.300 0.007 0.000 1.075 284 D CA -0.166 53.840 54.000 0.010 0.000 0.832 284 D CB 2.432 43.236 40.800 0.008 0.000 1.162 284 D HN 0.290 nan 8.370 nan 0.000 0.515 285 L N 1.227 122.447 121.223 -0.006 0.000 2.334 285 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 285 L C -0.202 176.658 176.870 -0.016 0.000 1.013 285 L CA -1.189 53.644 54.840 -0.011 0.000 0.816 285 L CB 2.188 44.231 42.059 -0.027 0.000 1.278 285 L HN -0.037 nan 8.230 nan 0.000 0.431 286 V N 4.072 123.984 119.914 -0.003 0.000 2.384 286 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 286 V C -0.023 176.083 176.094 0.020 0.000 1.020 286 V CA -0.385 61.917 62.300 0.005 0.000 0.850 286 V CB 1.609 33.443 31.823 0.017 0.000 0.987 286 V HN 0.483 nan 8.190 nan 0.000 0.436 287 L N 4.925 126.160 121.223 0.020 0.000 2.334 287 L HA 0.662 5.002 4.340 -0.000 0.000 0.276 287 L C -0.038 176.974 176.870 0.237 0.000 1.014 287 L CA -0.368 54.530 54.840 0.096 0.000 0.815 287 L CB 1.660 43.698 42.059 -0.034 0.000 1.268 287 L HN 0.627 nan 8.230 nan 0.000 0.428 288 N N 1.571 120.448 118.700 0.295 0.000 2.260 288 N HA 0.186 4.926 4.740 -0.000 0.000 0.293 288 N C -0.933 174.624 175.510 0.079 0.000 1.058 288 N CA -0.432 52.750 53.050 0.220 0.000 0.824 288 N CB 1.939 40.480 38.487 0.090 0.000 1.551 288 N HN 0.750 nan 8.380 nan 0.000 0.475 289 N N 2.110 120.646 118.700 -0.274 0.000 2.273 289 N HA -0.038 4.702 4.740 -0.000 0.000 0.231 289 N C 0.176 175.472 175.510 -0.356 0.000 1.134 289 N CA -0.237 52.437 53.050 -0.627 0.000 0.856 289 N CB -0.017 37.542 38.487 -1.547 0.000 1.068 289 N HN 0.587 nan 8.380 nan 0.000 0.510 290 D N -0.110 120.178 120.400 -0.186 0.000 2.363 290 D HA -0.062 4.577 4.640 -0.000 0.000 0.226 290 D C 0.547 176.783 176.300 -0.106 0.000 1.020 290 D CA 0.276 54.200 54.000 -0.127 0.000 0.892 290 D CB -0.149 40.608 40.800 -0.070 0.000 0.900 290 D HN 0.285 nan 8.370 nan 0.000 0.531 291 S N -1.995 113.635 115.700 -0.117 0.000 2.540 291 S HA 0.453 4.923 4.470 -0.000 0.000 0.218 291 S C 1.693 176.229 174.600 -0.108 0.000 0.977 291 S CA 0.338 58.484 58.200 -0.089 0.000 0.918 291 S CB 0.355 63.518 63.200 -0.063 0.000 0.806 291 S HN 0.443 nan 8.310 nan 0.000 0.496 292 G N 1.084 109.785 108.800 -0.165 0.000 2.279 292 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.223 292 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.223 292 G C -0.059 174.713 174.900 -0.214 0.000 1.015 292 G CA -0.053 44.944 45.100 -0.171 0.000 0.621 292 G HN 0.559 nan 8.290 nan 0.000 0.506 293 K N -0.345 119.944 120.400 -0.185 0.000 2.156 293 K HA 0.454 4.774 4.320 -0.000 0.000 0.254 293 K C -0.580 175.907 176.600 -0.188 0.000 0.950 293 K CA -0.979 55.216 56.287 -0.153 0.000 0.849 293 K CB 1.281 33.754 32.500 -0.046 0.000 1.100 293 K HN 0.185 nan 8.250 nan 0.000 0.434 294 W N 2.564 123.841 121.300 -0.038 0.000 2.322 294 W HA 0.019 4.679 4.660 -0.000 0.000 0.328 294 W C 0.473 176.967 176.519 -0.041 0.000 1.395 294 W CA -0.068 57.247 57.345 -0.051 0.000 1.267 294 W CB 0.521 29.945 29.460 -0.060 0.000 1.259 294 W HN 0.145 nan 8.180 nan 0.000 0.560 295 Q N 2.095 122.029 119.800 0.224 0.000 2.397 295 Q HA 0.388 4.728 4.340 -0.000 0.000 0.275 295 Q C -0.955 175.110 176.000 0.108 0.000 1.090 295 Q CA -1.138 54.735 55.803 0.117 0.000 0.809 295 Q CB 2.510 31.283 28.738 0.058 0.000 1.362 295 Q HN 0.187 nan 8.270 nan 0.000 0.431 296 V N 2.190 122.141 119.914 0.062 0.000 2.432 296 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 296 V C 1.267 177.382 176.094 0.035 0.000 1.046 296 V CA 0.428 62.753 62.300 0.041 0.000 0.945 296 V CB 0.868 32.702 31.823 0.018 0.000 0.992 296 V HN 1.020 nan 8.190 nan 0.000 0.471 297 T N 1.393 115.969 114.554 0.036 0.000 3.000 297 T HA 0.272 4.621 4.350 -0.000 0.000 0.248 297 T C 0.479 175.191 174.700 0.022 0.000 1.034 297 T CA 0.050 62.167 62.100 0.029 0.000 1.060 297 T CB 0.350 69.238 68.868 0.033 0.000 0.983 297 T HN 0.578 nan 8.240 nan 0.000 0.482 298 Q N 0.780 120.592 119.800 0.020 0.000 2.416 298 Q HA 0.662 5.002 4.340 -0.000 0.000 0.281 298 Q C -1.515 174.494 176.000 0.016 0.000 1.067 298 Q CA -0.907 54.907 55.803 0.017 0.000 0.809 298 Q CB 2.652 31.400 28.738 0.016 0.000 1.418 298 Q HN 0.473 nan 8.270 nan 0.000 0.411 299 S N 0.413 116.123 115.700 0.018 0.000 2.547 299 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 299 S C -1.438 173.178 174.600 0.027 0.000 1.150 299 S CA -0.988 57.224 58.200 0.021 0.000 0.850 299 S CB 2.233 65.447 63.200 0.022 0.000 1.118 299 S HN 0.685 nan 8.310 nan 0.000 0.461 300 K N -0.219 120.200 120.400 0.031 0.000 2.578 300 K HA 0.870 5.190 4.320 -0.000 0.000 0.287 300 K C -1.663 174.964 176.600 0.046 0.000 1.010 300 K CA -1.209 55.099 56.287 0.035 0.000 0.889 300 K CB 1.567 34.081 32.500 0.023 0.000 1.514 300 K HN 1.317 nan 8.250 nan 0.000 0.424 301 A N 0.887 123.737 122.820 0.050 0.000 2.574 301 A HA 0.617 4.937 4.320 -0.000 0.000 0.297 301 A C -1.732 175.873 177.584 0.035 0.000 1.062 301 A CA -0.643 51.431 52.037 0.063 0.000 0.686 301 A CB 1.643 20.716 19.000 0.121 0.000 1.285 301 A HN 0.890 nan 8.150 nan 0.000 0.403 302 E N 0.548 120.768 120.200 0.034 0.000 2.413 302 E HA 0.739 5.089 4.350 -0.000 0.000 0.277 302 E C -0.713 175.910 176.600 0.039 0.000 0.958 302 E CA -0.961 55.450 56.400 0.018 0.000 0.779 302 E CB 2.115 31.824 29.700 0.015 0.000 1.278 302 E HN 1.186 nan 8.360 nan 0.000 0.456 303 A N 2.446 125.292 122.820 0.043 0.000 2.249 303 A HA 0.461 4.781 4.320 -0.000 0.000 0.314 303 A C -0.397 177.306 177.584 0.198 0.000 1.290 303 A CA -0.730 51.364 52.037 0.095 0.000 0.893 303 A CB 0.357 19.358 19.000 0.001 0.000 1.165 303 A HN 0.523 nan 8.150 nan 0.000 0.530 304 R N 3.834 124.435 120.500 0.168 0.000 2.196 304 R HA 0.325 4.665 4.340 -0.000 0.000 0.340 304 R C -2.595 173.727 176.300 0.036 0.000 1.043 304 R CA -1.623 54.538 56.100 0.100 0.000 0.883 304 R CB 1.062 31.392 30.300 0.049 0.000 1.078 304 R HN 0.520 nan 8.270 nan 0.000 0.462 305 P HA 0.050 nan 4.420 nan 0.000 0.275 305 P C 0.649 177.840 177.300 -0.182 0.000 1.228 305 P CA -0.136 62.703 63.100 -0.436 0.000 0.786 305 P CB 0.652 32.149 31.700 -0.340 0.000 0.927 306 I N -1.095 119.388 120.570 -0.145 0.000 3.428 306 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 306 I C -0.100 176.056 176.117 0.065 0.000 1.287 306 I CA 0.527 61.818 61.300 -0.014 0.000 1.396 306 I CB -0.348 37.670 38.000 0.031 0.000 1.062 306 I HN 0.096 nan 8.210 nan 0.000 0.471 307 Y N 1.274 121.506 120.300 -0.114 0.000 2.441 307 Y HA 0.416 4.965 4.550 -0.000 0.000 0.334 307 Y C -1.312 174.545 175.900 -0.070 0.000 1.061 307 Y CA -1.345 56.709 58.100 -0.075 0.000 1.032 307 Y CB 1.384 39.810 38.460 -0.056 0.000 1.266 307 Y HN -0.027 nan 8.280 nan 0.000 0.441 308 D N 4.393 124.452 120.400 -0.568 0.000 2.365 308 D HA 0.342 4.982 4.640 -0.000 0.000 0.237 308 D C 0.539 176.635 176.300 -0.340 0.000 1.190 308 D CA 0.573 54.358 54.000 -0.357 0.000 0.867 308 D CB 1.762 42.370 40.800 -0.321 0.000 1.050 308 D HN 0.812 nan 8.370 nan 0.000 0.491 309 A N 3.638 126.443 122.820 -0.024 0.000 1.897 309 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 309 A C 2.183 179.797 177.584 0.049 0.000 1.181 309 A CA 1.622 53.734 52.037 0.124 0.000 0.620 309 A CB -0.606 18.475 19.000 0.135 0.000 0.821 309 A HN 0.547 nan 8.150 nan 0.000 0.443 310 V N -2.411 117.501 119.914 -0.004 0.000 2.283 310 V HA 0.044 4.163 4.120 -0.000 0.000 0.243 310 V C 2.355 178.430 176.094 -0.032 0.000 1.039 310 V CA 1.943 64.237 62.300 -0.009 0.000 1.016 310 V CB -1.220 30.595 31.823 -0.013 0.000 0.650 310 V HN 0.505 nan 8.190 nan 0.000 0.449 311 A N -0.648 122.125 122.820 -0.079 0.000 2.235 311 A HA 0.139 4.459 4.320 -0.000 0.000 0.208 311 A C 1.129 178.643 177.584 -0.117 0.000 1.172 311 A CA 0.439 52.420 52.037 -0.093 0.000 0.786 311 A CB -0.599 18.335 19.000 -0.109 0.000 0.804 311 A HN 0.659 nan 8.150 nan 0.000 0.479 312 K N -0.526 119.799 120.400 -0.125 0.000 3.177 312 K HA -0.210 4.110 4.320 -0.000 0.000 0.266 312 K C -0.284 176.179 176.600 -0.227 0.000 0.937 312 K CA 1.784 58.021 56.287 -0.084 0.000 0.702 312 K CB -2.027 30.506 32.500 0.055 0.000 1.365 312 K HN 0.961 nan 8.250 nan 0.000 0.466 313 K N -2.202 117.864 120.400 -0.556 0.000 2.426 313 K HA 0.487 4.807 4.320 -0.000 0.000 0.251 313 K C -0.295 175.951 176.600 -0.590 0.000 0.941 313 K CA -0.850 55.188 56.287 -0.415 0.000 0.808 313 K CB 2.044 34.419 32.500 -0.208 0.000 1.265 313 K HN -0.045 nan 8.250 nan 0.000 0.432 314 S N 1.757 117.341 115.700 -0.195 0.000 2.572 314 S HA 0.182 4.652 4.470 -0.000 0.000 0.279 314 S C 0.355 174.902 174.600 -0.088 0.000 1.341 314 S CA -0.573 57.605 58.200 -0.038 0.000 1.043 314 S CB 0.016 63.260 63.200 0.073 0.000 0.887 314 S HN 0.649 nan 8.310 nan 0.000 0.516 315 L N 2.965 124.156 121.223 -0.053 0.000 3.016 315 L HA 0.489 4.828 4.340 -0.000 0.000 0.267 315 L C 0.222 177.078 176.870 -0.023 0.000 1.182 315 L CA -0.203 54.605 54.840 -0.053 0.000 0.997 315 L CB 0.366 42.383 42.059 -0.069 0.000 1.354 315 L HN 0.721 nan 8.230 nan 0.000 0.569 316 A N 0.592 123.410 122.820 -0.003 0.000 2.509 316 A HA 0.740 5.059 4.320 -0.000 0.000 0.282 316 A C -0.250 177.339 177.584 0.008 0.000 1.054 316 A CA -0.296 51.743 52.037 0.003 0.000 0.820 316 A CB 0.700 19.707 19.000 0.011 0.000 1.333 316 A HN 0.075 nan 8.150 nan 0.000 0.409 317 A N 1.477 124.297 122.820 -0.000 0.000 2.406 317 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 317 A C 0.471 178.054 177.584 -0.003 0.000 1.082 317 A CA -0.041 51.994 52.037 -0.003 0.000 0.786 317 A CB 0.142 19.138 19.000 -0.007 0.000 1.029 317 A HN 0.842 nan 8.150 nan 0.000 0.495 318 E N 0.456 120.650 120.200 -0.009 0.000 2.265 318 E HA 0.053 4.403 4.350 -0.000 0.000 0.272 318 E C -0.887 175.705 176.600 -0.013 0.000 1.067 318 E CA -0.116 56.276 56.400 -0.014 0.000 0.900 318 E CB 0.260 29.945 29.700 -0.026 0.000 1.017 318 E HN 0.580 nan 8.360 nan 0.000 0.431 319 D N 3.193 123.589 120.400 -0.007 0.000 2.363 319 D HA 0.063 4.703 4.640 -0.000 0.000 0.263 319 D C 1.261 177.555 176.300 -0.011 0.000 1.258 319 D CA 0.444 54.441 54.000 -0.006 0.000 0.907 319 D CB 0.708 41.509 40.800 0.002 0.000 1.107 319 D HN 0.607 nan 8.370 nan 0.000 0.495 320 G N 3.997 112.790 108.800 -0.012 0.000 2.476 320 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.218 320 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.218 320 G C 1.341 176.234 174.900 -0.012 0.000 1.164 320 G CA 0.624 45.715 45.100 -0.015 0.000 0.768 320 G HN 0.507 nan 8.290 nan 0.000 0.560 321 K N -0.117 120.279 120.400 -0.005 0.000 2.097 321 K HA 0.129 4.449 4.320 -0.000 0.000 0.205 321 K C 2.539 179.143 176.600 0.005 0.000 1.050 321 K CA 0.536 56.823 56.287 0.001 0.000 0.938 321 K CB -0.257 32.246 32.500 0.005 0.000 0.718 321 K HN 0.275 nan 8.250 nan 0.000 0.442 322 L N 0.783 122.011 121.223 0.008 0.000 2.056 322 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 322 L C 2.381 179.252 176.870 0.002 0.000 1.078 322 L CA 0.816 55.665 54.840 0.016 0.000 0.749 322 L CB -0.429 41.645 42.059 0.026 0.000 0.901 322 L HN -0.032 nan 8.230 nan 0.000 0.433 323 V N -0.749 119.154 119.914 -0.019 0.000 2.324 323 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 323 V C 2.732 178.802 176.094 -0.040 0.000 1.060 323 V CA 2.139 64.408 62.300 -0.052 0.000 1.042 323 V CB -0.536 31.244 31.823 -0.073 0.000 0.650 323 V HN 0.527 nan 8.190 nan 0.000 0.450 324 S N -0.450 115.237 115.700 -0.022 0.000 2.356 324 S HA -0.171 4.298 4.470 -0.000 0.000 0.223 324 S C 1.992 176.592 174.600 0.000 0.000 1.032 324 S CA 1.948 60.141 58.200 -0.012 0.000 1.005 324 S CB -0.253 62.943 63.200 -0.007 0.000 0.867 324 S HN 0.324 nan 8.310 nan 0.000 0.449 325 V N 1.680 121.600 119.914 0.010 0.000 2.407 325 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 325 V C 2.221 178.329 176.094 0.024 0.000 1.055 325 V CA 1.797 64.111 62.300 0.022 0.000 1.049 325 V CB -0.635 31.209 31.823 0.036 0.000 0.662 325 V HN 0.494 nan 8.190 nan 0.000 0.455 326 L N -0.419 120.816 121.223 0.020 0.000 2.558 326 L HA 0.024 4.364 4.340 -0.000 0.000 0.225 326 L C 2.273 179.163 176.870 0.034 0.000 1.128 326 L CA 0.505 55.362 54.840 0.029 0.000 0.868 326 L CB -0.485 41.593 42.059 0.031 0.000 1.006 326 L HN 0.259 nan 8.230 nan 0.000 0.454 327 K N 1.616 122.026 120.400 0.015 0.000 2.034 327 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 327 K C 2.109 178.732 176.600 0.039 0.000 1.051 327 K CA 2.052 58.354 56.287 0.025 0.000 0.931 327 K CB -0.317 32.185 32.500 0.004 0.000 0.715 327 K HN 0.219 nan 8.250 nan 0.000 0.446 328 A N 0.933 123.762 122.820 0.015 0.000 1.883 328 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 328 A C 1.891 179.455 177.584 -0.033 0.000 1.186 328 A CA 2.114 54.148 52.037 -0.006 0.000 0.624 328 A CB -0.747 18.253 19.000 0.000 0.000 0.822 328 A HN 0.536 nan 8.150 nan 0.000 0.444 329 D N -1.889 118.504 120.400 -0.012 0.000 2.183 329 D HA -0.098 4.541 4.640 -0.000 0.000 0.203 329 D C 1.699 177.934 176.300 -0.109 0.000 0.969 329 D CA 1.537 55.508 54.000 -0.050 0.000 0.842 329 D CB -0.376 40.430 40.800 0.011 0.000 0.957 329 D HN 0.736 nan 8.370 nan 0.000 0.484 330 H N 1.635 120.638 119.070 -0.112 0.000 2.321 330 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 330 H C 1.357 176.603 175.328 -0.137 0.000 1.087 330 H CA 1.936 57.928 56.048 -0.094 0.000 1.319 330 H CB 0.107 29.814 29.762 -0.093 0.000 1.379 330 H HN -0.074 nan 8.280 nan 0.000 0.501 331 D N 0.284 120.539 120.400 -0.242 0.000 2.097 331 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 331 D C 2.304 178.427 176.300 -0.295 0.000 0.984 331 D CA 1.422 55.256 54.000 -0.276 0.000 0.826 331 D CB -0.760 39.963 40.800 -0.128 0.000 0.973 331 D HN 0.554 nan 8.370 nan 0.000 0.460 332 A N 0.470 123.095 122.820 -0.324 0.000 1.940 332 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 332 A C 2.360 179.515 177.584 -0.715 0.000 1.176 332 A CA 2.161 53.899 52.037 -0.499 0.000 0.631 332 A CB -0.875 17.756 19.000 -0.614 0.000 0.814 332 A HN 0.229 nan 8.150 nan 0.000 0.446 333 T N -0.567 113.571 114.554 -0.693 0.000 2.737 333 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 333 T C 2.049 176.545 174.700 -0.341 0.000 1.038 333 T CA 1.343 63.056 62.100 -0.646 0.000 1.144 333 T CB -0.221 68.160 68.868 -0.811 0.000 0.866 333 T HN 0.525 nan 8.240 nan 0.000 0.434 334 R N 0.823 121.175 120.500 -0.246 0.000 2.091 334 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 334 R C 2.550 178.824 176.300 -0.044 0.000 1.136 334 R CA 1.628 57.698 56.100 -0.051 0.000 0.959 334 R CB -0.236 29.970 30.300 -0.157 0.000 0.856 334 R HN 0.348 nan 8.270 nan 0.000 0.437 335 E N 0.508 120.646 120.200 -0.103 0.000 2.152 335 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 335 E C 1.535 178.131 176.600 -0.006 0.000 0.983 335 E CA 0.983 57.350 56.400 -0.056 0.000 0.818 335 E CB -0.269 29.388 29.700 -0.071 0.000 0.758 335 E HN 0.301 nan 8.360 nan 0.000 0.467 336 F N -0.180 119.672 119.950 -0.163 0.000 2.186 336 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 336 F C 1.836 177.625 175.800 -0.018 0.000 1.090 336 F CA 1.105 59.061 58.000 -0.073 0.000 1.307 336 F CB -0.099 38.855 39.000 -0.077 0.000 1.019 336 F HN -0.048 nan 8.300 nan 0.000 0.489 337 V N 0.111 120.052 119.914 0.046 0.000 2.667 337 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 337 V C 2.530 178.619 176.094 -0.008 0.000 1.065 337 V CA 1.733 64.061 62.300 0.047 0.000 1.083 337 V CB -0.679 31.255 31.823 0.186 0.000 0.692 337 V HN 0.580 nan 8.190 nan 0.000 0.468 338 S N -1.150 114.540 115.700 -0.018 0.000 2.395 338 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 338 S C 1.228 175.792 174.600 -0.060 0.000 1.027 338 S CA 0.223 58.414 58.200 -0.015 0.000 0.965 338 S CB -0.133 63.067 63.200 -0.000 0.000 0.812 338 S HN 0.531 nan 8.310 nan 0.000 0.482 339 K N 0.000 120.335 120.400 -0.108 0.000 2.780 339 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 339 K CA 0.000 56.219 56.287 -0.112 0.000 0.838 339 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543