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 3h6s_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPKSVDWRKK GYVTPVKNQK QcGSXWAFSA TGALEGQMFR KTGKLVSLSE DATA SEQUENCE QNLVDcSRPQ GNQGcNGGFM ARAFQYVKEN GGLDSEESYP YVAVDEIcKY DATA SEQUENCE RPENSVAQDT GFTVVAPGKE KALMKAVATV GPISVAMDAG HSSFQFYKSG DATA SEQUENCE IYFEPDcSSK NLDHGVLVVG YGFEGANSDN SKYWLVKNSW GPEWGSNGYV DATA SEQUENCE KIAKDKNNHc GIATAASYPN V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.915 176.870 0.076 0.000 1.165 1 L CA 0.000 54.883 54.840 0.072 0.000 0.813 1 L CB 0.000 42.114 42.059 0.091 0.000 0.961 2 P HA 0.301 nan 4.420 nan 0.000 0.274 2 P C -0.266 177.112 177.300 0.130 0.000 1.237 2 P CA -0.517 62.611 63.100 0.046 0.000 0.793 2 P CB 1.238 32.901 31.700 -0.061 0.000 0.977 3 K N -0.171 120.286 120.400 0.096 0.000 2.296 3 K HA 0.109 4.429 4.320 -0.000 0.000 0.200 3 K C 0.614 177.346 176.600 0.220 0.000 1.048 3 K CA 0.669 57.070 56.287 0.189 0.000 0.966 3 K CB 0.127 32.746 32.500 0.199 0.000 0.754 3 K HN 0.310 nan 8.250 nan 0.000 0.466 4 S N -0.069 115.592 115.700 -0.065 0.000 2.595 4 S HA 0.564 5.034 4.470 -0.000 0.000 0.281 4 S C -1.292 172.945 174.600 -0.604 0.000 1.117 4 S CA -0.793 57.201 58.200 -0.343 0.000 0.873 4 S CB 2.669 65.707 63.200 -0.270 0.000 1.108 4 S HN -0.138 nan 8.310 nan 0.000 0.477 5 V N 1.968 121.402 119.914 -0.799 0.000 2.852 5 V HA 0.518 4.638 4.120 -0.000 0.000 0.300 5 V C -1.822 173.909 176.094 -0.604 0.000 1.205 5 V CA -0.670 61.152 62.300 -0.797 0.000 0.940 5 V CB 2.254 33.485 31.823 -0.986 0.000 1.047 5 V HN 0.909 nan 8.190 nan 0.000 0.429 6 D N 2.488 122.544 120.400 -0.572 0.000 2.323 6 D HA 0.272 4.912 4.640 -0.000 0.000 0.242 6 D C 0.225 176.338 176.300 -0.312 0.000 1.347 6 D CA -0.433 53.364 54.000 -0.339 0.000 0.988 6 D CB 0.826 41.497 40.800 -0.215 0.000 1.314 6 D HN 0.473 nan 8.370 nan 0.000 0.564 7 W N 2.301 123.501 121.300 -0.166 0.000 2.387 7 W HA -0.072 4.588 4.660 -0.000 0.000 0.272 7 W C 2.077 178.529 176.519 -0.112 0.000 1.224 7 W CA 0.158 57.364 57.345 -0.232 0.000 1.210 7 W CB 0.117 29.391 29.460 -0.310 0.000 1.125 7 W HN 0.279 nan 8.180 nan 0.000 0.572 8 R N 0.462 121.030 120.500 0.113 0.000 2.120 8 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 8 R C 1.809 178.123 176.300 0.022 0.000 1.123 8 R CA 1.186 57.318 56.100 0.053 0.000 0.975 8 R CB -0.407 29.870 30.300 -0.038 0.000 0.866 8 R HN 0.166 nan 8.270 nan 0.000 0.446 9 K N 0.425 120.819 120.400 -0.010 0.000 2.283 9 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 9 K C 1.351 177.982 176.600 0.051 0.000 1.048 9 K CA 1.078 57.355 56.287 -0.016 0.000 0.948 9 K CB 0.165 32.621 32.500 -0.073 0.000 0.742 9 K HN -0.086 nan 8.250 nan 0.000 0.458 10 K N -1.029 119.453 120.400 0.137 0.000 2.374 10 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 10 K C 0.512 177.277 176.600 0.276 0.000 1.023 10 K CA 0.464 56.933 56.287 0.302 0.000 1.103 10 K CB 1.205 34.015 32.500 0.517 0.000 0.848 10 K HN 0.239 nan 8.250 nan 0.000 0.528 11 G N 0.116 108.935 108.800 0.032 0.000 2.143 11 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 11 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 11 G C 0.404 174.748 174.900 -0.926 0.000 0.981 11 G CA 0.159 45.040 45.100 -0.365 0.000 0.665 11 G HN 0.305 nan 8.290 nan 0.000 0.528 12 Y N -0.240 119.678 120.300 -0.636 0.000 2.546 12 Y HA 0.384 4.934 4.550 -0.000 0.000 0.287 12 Y C 1.455 177.202 175.900 -0.256 0.000 1.158 12 Y CA 0.563 58.341 58.100 -0.537 0.000 1.307 12 Y CB 0.647 39.010 38.460 -0.163 0.000 1.036 12 Y HN 0.206 nan 8.280 nan 0.000 0.532 13 V N 0.747 120.651 119.914 -0.017 0.000 2.487 13 V HA 0.287 4.407 4.120 -0.000 0.000 0.298 13 V C 0.239 176.356 176.094 0.038 0.000 1.028 13 V CA -1.177 61.158 62.300 0.059 0.000 0.860 13 V CB 1.376 33.290 31.823 0.152 0.000 0.991 13 V HN 0.181 nan 8.190 nan 0.000 0.427 14 T N 3.627 118.211 114.554 0.050 0.000 2.788 14 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 14 T C -2.448 172.304 174.700 0.086 0.000 1.007 14 T CA -1.541 60.589 62.100 0.050 0.000 1.005 14 T CB 0.807 69.702 68.868 0.045 0.000 1.012 14 T HN 0.441 nan 8.240 nan 0.000 0.530 15 P HA 0.218 nan 4.420 nan 0.000 0.269 15 P C -0.399 176.953 177.300 0.085 0.000 1.215 15 P CA -0.587 62.572 63.100 0.099 0.000 0.780 15 P CB 0.238 31.983 31.700 0.075 0.000 0.898 16 V N 2.881 122.848 119.914 0.089 0.000 2.617 16 V HA -0.071 4.049 4.120 -0.000 0.000 0.304 16 V C 0.879 176.974 176.094 0.001 0.000 1.040 16 V CA 0.880 63.184 62.300 0.006 0.000 1.149 16 V CB -0.563 31.258 31.823 -0.003 0.000 0.914 16 V HN 0.501 nan 8.190 nan 0.000 0.487 17 K N 3.477 123.851 120.400 -0.043 0.000 2.245 17 K HA 0.482 4.802 4.320 -0.000 0.000 0.234 17 K C -0.310 176.168 176.600 -0.203 0.000 1.021 17 K CA -0.995 55.262 56.287 -0.051 0.000 0.898 17 K CB 0.891 33.450 32.500 0.098 0.000 1.163 17 K HN 0.548 nan 8.250 nan 0.000 0.459 18 N N 1.702 120.266 118.700 -0.228 0.000 2.448 18 N HA 0.014 4.754 4.740 -0.000 0.000 0.279 18 N C 0.090 175.374 175.510 -0.377 0.000 1.025 18 N CA -0.221 52.684 53.050 -0.241 0.000 0.898 18 N CB 1.528 39.992 38.487 -0.038 0.000 1.303 18 N HN 0.677 nan 8.380 nan 0.000 0.495 19 Q N 2.620 122.056 119.800 -0.606 0.000 2.369 19 Q HA -0.036 4.304 4.340 -0.000 0.000 0.206 19 Q C -0.016 176.083 176.000 0.166 0.000 0.963 19 Q CA 0.547 56.114 55.803 -0.395 0.000 0.894 19 Q CB 0.105 28.607 28.738 -0.393 0.000 0.965 19 Q HN 0.425 nan 8.270 nan 0.000 0.475 20 K N 0.293 120.716 120.400 0.038 0.000 1.844 20 K HA -0.359 3.961 4.320 -0.000 0.000 0.160 20 K C 0.817 177.415 176.600 -0.003 0.000 1.448 20 K CA 2.060 58.367 56.287 0.035 0.000 0.446 20 K CB -1.535 31.022 32.500 0.095 0.000 0.635 20 K HN 0.492 nan 8.250 nan 0.000 0.848 21 Q N 1.134 120.936 119.800 0.003 0.000 2.228 21 Q HA 0.199 4.539 4.340 -0.000 0.000 0.211 21 Q C -0.352 175.648 176.000 -0.000 0.000 0.890 21 Q CA -0.014 55.775 55.803 -0.023 0.000 0.953 21 Q CB 0.119 28.837 28.738 -0.033 0.000 1.053 21 Q HN 0.386 nan 8.270 nan 0.000 0.471 22 c N -0.249 118.383 118.600 0.053 0.000 2.408 22 c HA 0.737 5.307 4.570 -0.000 0.000 0.321 22 c C 1.152 175.312 174.090 0.117 0.000 1.245 22 c CA -0.530 55.856 56.329 0.095 0.000 1.523 22 c CB 0.794 43.401 42.510 0.161 0.000 2.178 22 c HN 0.586 nan 8.230 nan 0.000 0.488 23 G N 4.919 113.784 108.800 0.108 0.000 3.353 23 G HA2 0.356 4.316 3.960 -0.000 0.000 0.247 23 G HA3 0.356 4.316 3.960 -0.000 0.000 0.247 23 G C 0.478 175.513 174.900 0.224 0.000 1.025 23 G CA 0.442 45.621 45.100 0.132 0.000 1.863 23 G HN 1.045 nan 8.290 nan 0.000 0.635 27 A N 1.436 123.505 122.820 -1.251 0.000 1.897 27 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 27 A C 1.764 178.946 177.584 -0.670 0.000 1.181 27 A CA 1.869 53.223 52.037 -1.139 0.000 0.620 27 A CB -1.240 16.845 19.000 -1.526 0.000 0.821 27 A HN 0.179 nan 8.150 nan 0.000 0.443 28 F N 0.057 119.719 119.950 -0.481 0.000 2.186 28 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 28 F C 2.956 178.624 175.800 -0.219 0.000 1.090 28 F CA 1.511 59.316 58.000 -0.325 0.000 1.307 28 F CB -0.364 38.446 39.000 -0.316 0.000 1.019 28 F HN 0.264 nan 8.300 nan 0.000 0.489 29 S N -0.063 115.603 115.700 -0.055 0.000 2.368 29 S HA -0.180 4.289 4.470 -0.000 0.000 0.225 29 S C 2.291 176.909 174.600 0.031 0.000 1.030 29 S CA 1.156 59.332 58.200 -0.041 0.000 0.999 29 S CB -0.522 62.635 63.200 -0.072 0.000 0.844 29 S HN 0.297 nan 8.310 nan 0.000 0.459 30 A N 0.928 123.728 122.820 -0.032 0.000 1.873 30 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 30 A C 2.494 180.187 177.584 0.181 0.000 1.186 30 A CA 2.393 54.460 52.037 0.050 0.000 0.616 30 A CB -1.678 17.191 19.000 -0.218 0.000 0.823 30 A HN 0.773 nan 8.150 nan 0.000 0.442 31 T N -2.638 111.902 114.554 -0.023 0.000 2.867 31 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 31 T C 1.894 176.611 174.700 0.028 0.000 1.057 31 T CA 1.537 63.621 62.100 -0.026 0.000 1.136 31 T CB -0.870 67.890 68.868 -0.180 0.000 0.874 31 T HN 0.414 nan 8.240 nan 0.000 0.466 32 G N 1.494 110.312 108.800 0.030 0.000 2.421 32 G HA2 0.038 3.998 3.960 -0.000 0.000 0.216 32 G HA3 0.038 3.998 3.960 -0.000 0.000 0.216 32 G C 1.949 176.896 174.900 0.079 0.000 1.171 32 G CA 0.910 46.041 45.100 0.052 0.000 0.775 32 G HN 0.730 nan 8.290 nan 0.000 0.543 33 A N 0.345 123.239 122.820 0.124 0.000 1.883 33 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 33 A C 2.366 179.977 177.584 0.045 0.000 1.186 33 A CA 1.767 53.867 52.037 0.106 0.000 0.624 33 A CB -0.496 18.627 19.000 0.205 0.000 0.822 33 A HN 0.432 nan 8.150 nan 0.000 0.444 34 L N -0.077 121.198 121.223 0.085 0.000 2.141 34 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 34 L C 2.091 178.985 176.870 0.040 0.000 1.094 34 L CA 2.174 57.041 54.840 0.046 0.000 0.763 34 L CB -0.625 41.505 42.059 0.118 0.000 0.908 34 L HN 0.514 nan 8.230 nan 0.000 0.437 35 E N -0.891 119.339 120.200 0.050 0.000 2.106 35 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 35 E C 2.096 178.730 176.600 0.055 0.000 0.984 35 E CA 0.980 57.410 56.400 0.048 0.000 0.806 35 E CB -0.471 29.254 29.700 0.042 0.000 0.750 35 E HN 0.632 nan 8.360 nan 0.000 0.458 36 G N 0.811 109.645 108.800 0.057 0.000 2.421 36 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 36 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 36 G C 1.515 176.437 174.900 0.038 0.000 1.171 36 G CA 0.423 45.579 45.100 0.094 0.000 0.775 36 G HN 0.081 nan 8.290 nan 0.000 0.543 37 Q N -0.271 119.528 119.800 -0.002 0.000 2.119 37 Q HA 0.044 4.384 4.340 -0.000 0.000 0.201 37 Q C 2.686 178.656 176.000 -0.049 0.000 0.972 37 Q CA 0.727 56.509 55.803 -0.034 0.000 0.847 37 Q CB -0.417 28.298 28.738 -0.038 0.000 0.903 37 Q HN 0.341 nan 8.270 nan 0.000 0.433 38 M N -0.584 119.001 119.600 -0.025 0.000 2.159 38 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 38 M C 2.002 178.256 176.300 -0.076 0.000 1.063 38 M CA 0.978 56.259 55.300 -0.031 0.000 1.110 38 M CB -1.032 31.573 32.600 0.007 0.000 1.374 38 M HN 0.141 nan 8.290 nan 0.000 0.411 39 F N 1.040 120.864 119.950 -0.210 0.000 2.084 39 F HA -0.179 4.348 4.527 -0.000 0.000 0.296 39 F C 2.653 178.207 175.800 -0.411 0.000 1.111 39 F CA 1.811 59.620 58.000 -0.318 0.000 1.224 39 F CB -0.454 38.276 39.000 -0.450 0.000 0.991 39 F HN 0.088 nan 8.300 nan 0.000 0.471 40 R N 0.770 120.987 120.500 -0.472 0.000 2.117 40 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 40 R C 2.414 178.537 176.300 -0.295 0.000 1.143 40 R CA 2.056 57.917 56.100 -0.398 0.000 0.968 40 R CB -0.435 29.791 30.300 -0.123 0.000 0.863 40 R HN 0.352 nan 8.270 nan 0.000 0.444 41 K N -0.511 119.751 120.400 -0.230 0.000 2.076 41 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 41 K C 1.609 178.097 176.600 -0.186 0.000 1.051 41 K CA 1.740 57.931 56.287 -0.161 0.000 0.949 41 K CB 0.137 32.575 32.500 -0.103 0.000 0.726 41 K HN 0.389 nan 8.250 nan 0.000 0.443 42 T N -4.424 109.987 114.554 -0.239 0.000 2.990 42 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 42 T C 1.236 175.761 174.700 -0.291 0.000 1.041 42 T CA 0.573 62.549 62.100 -0.207 0.000 1.010 42 T CB 0.701 69.488 68.868 -0.136 0.000 1.003 42 T HN 0.345 nan 8.240 nan 0.000 0.499 43 G N 1.760 110.230 108.800 -0.551 0.000 2.159 43 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.256 43 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.256 43 G C -0.115 174.495 174.900 -0.483 0.000 0.977 43 G CA 0.109 44.772 45.100 -0.729 0.000 0.652 43 G HN 0.614 nan 8.290 nan 0.000 0.531 44 K N -0.177 120.066 120.400 -0.261 0.000 2.323 44 K HA 0.585 4.905 4.320 -0.000 0.000 0.259 44 K C -0.674 176.059 176.600 0.221 0.000 0.947 44 K CA -1.042 55.261 56.287 0.028 0.000 0.819 44 K CB 2.341 34.841 32.500 -0.000 0.000 1.109 44 K HN 0.189 nan 8.250 nan 0.000 0.429 45 L N 3.892 125.308 121.223 0.321 0.000 2.268 45 L HA 0.274 4.614 4.340 -0.000 0.000 0.289 45 L C -1.104 175.830 176.870 0.107 0.000 1.064 45 L CA -0.377 54.595 54.840 0.220 0.000 0.824 45 L CB 0.882 42.990 42.059 0.083 0.000 1.202 45 L HN 0.280 nan 8.230 nan 0.000 0.433 46 V N 3.872 123.835 119.914 0.083 0.000 2.531 46 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 46 V C 0.142 176.263 176.094 0.045 0.000 1.034 46 V CA -0.695 61.640 62.300 0.058 0.000 0.865 46 V CB 1.734 33.589 31.823 0.052 0.000 0.995 46 V HN 0.753 nan 8.190 nan 0.000 0.424 47 S N 5.332 121.054 115.700 0.038 0.000 2.533 47 S HA 0.518 4.988 4.470 -0.000 0.000 0.282 47 S C -0.340 174.268 174.600 0.014 0.000 1.304 47 S CA -0.265 57.950 58.200 0.025 0.000 1.063 47 S CB -0.036 63.181 63.200 0.029 0.000 0.881 47 S HN 0.503 nan 8.310 nan 0.000 0.493 48 L N 3.492 124.707 121.223 -0.013 0.000 2.375 48 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 48 L C 0.639 177.451 176.870 -0.096 0.000 1.058 48 L CA -0.773 54.049 54.840 -0.030 0.000 0.803 48 L CB 1.501 43.546 42.059 -0.023 0.000 1.212 48 L HN 0.582 nan 8.230 nan 0.000 0.451 49 S N 0.144 115.787 115.700 -0.095 0.000 2.416 49 S HA 0.101 4.571 4.470 -0.000 0.000 0.302 49 S C 0.699 175.102 174.600 -0.329 0.000 1.120 49 S CA -0.563 57.529 58.200 -0.181 0.000 1.067 49 S CB 0.302 63.397 63.200 -0.175 0.000 1.057 49 S HN 0.591 nan 8.310 nan 0.000 0.518 50 E N 3.145 123.059 120.200 -0.478 0.000 2.204 50 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 50 E C 1.845 178.173 176.600 -0.453 0.000 0.989 50 E CA 0.778 56.775 56.400 -0.673 0.000 0.824 50 E CB -0.109 28.782 29.700 -1.348 0.000 0.756 50 E HN 0.665 nan 8.360 nan 0.000 0.477 51 Q N 0.674 120.305 119.800 -0.281 0.000 2.170 51 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 51 Q C 1.710 177.383 176.000 -0.544 0.000 0.976 51 Q CA 1.741 57.414 55.803 -0.216 0.000 0.858 51 Q CB -0.304 28.421 28.738 -0.021 0.000 0.907 51 Q HN 0.432 nan 8.270 nan 0.000 0.433 52 N N -1.318 116.816 118.700 -0.943 0.000 2.120 52 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 52 N C 1.530 176.802 175.510 -0.397 0.000 1.024 52 N CA 0.913 53.453 53.050 -0.849 0.000 0.852 52 N CB -0.013 38.154 38.487 -0.532 0.000 1.003 52 N HN 0.260 nan 8.380 nan 0.000 0.424 53 L N 0.470 121.486 121.223 -0.345 0.000 2.056 53 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 53 L C 2.574 179.375 176.870 -0.115 0.000 1.078 53 L CA 0.842 55.522 54.840 -0.266 0.000 0.749 53 L CB -0.624 41.283 42.059 -0.252 0.000 0.901 53 L HN 0.238 nan 8.230 nan 0.000 0.433 54 V N -1.123 118.710 119.914 -0.136 0.000 2.427 54 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 54 V C 1.839 177.962 176.094 0.047 0.000 1.051 54 V CA 2.107 64.447 62.300 0.067 0.000 1.048 54 V CB -0.332 31.532 31.823 0.070 0.000 0.666 54 V HN 0.360 nan 8.190 nan 0.000 0.456 55 D N -0.254 120.137 120.400 -0.014 0.000 2.234 55 D HA 0.007 4.646 4.640 -0.000 0.000 0.205 55 D C 1.817 178.116 176.300 -0.003 0.000 0.962 55 D CA 1.704 55.731 54.000 0.045 0.000 0.855 55 D CB -0.148 40.758 40.800 0.176 0.000 0.951 55 D HN 0.651 nan 8.370 nan 0.000 0.500 56 c N 0.026 118.541 118.600 -0.142 0.000 3.228 56 c HA 0.183 4.753 4.570 -0.000 0.000 0.290 56 c C 1.895 175.703 174.090 -0.470 0.000 1.301 56 c CA -0.208 55.978 56.329 -0.237 0.000 1.703 56 c CB -0.602 41.813 42.510 -0.159 0.000 2.141 56 c HN 0.238 nan 8.230 nan 0.000 0.656 57 S N 0.470 115.869 115.700 -0.502 0.000 2.614 57 S HA 0.140 4.610 4.470 -0.000 0.000 0.230 57 S C 1.318 175.831 174.600 -0.145 0.000 0.952 57 S CA -0.281 57.686 58.200 -0.387 0.000 0.949 57 S CB -0.501 62.466 63.200 -0.390 0.000 0.786 57 S HN 0.583 nan 8.310 nan 0.000 0.478 58 R N 1.732 122.173 120.500 -0.098 0.000 2.091 58 R HA -0.008 4.332 4.340 -0.000 0.000 0.238 58 R C -0.849 175.431 176.300 -0.033 0.000 1.136 58 R CA 1.576 57.638 56.100 -0.064 0.000 0.959 58 R CB -1.786 28.493 30.300 -0.035 0.000 0.856 58 R HN 0.410 nan 8.270 nan 0.000 0.437 59 P HA -0.142 nan 4.420 nan 0.000 0.216 59 P C 0.562 177.871 177.300 0.016 0.000 1.150 59 P CA 1.220 64.333 63.100 0.021 0.000 0.837 59 P CB 0.087 31.820 31.700 0.056 0.000 0.786 60 Q N -1.397 118.420 119.800 0.028 0.000 2.466 60 Q HA 0.279 4.619 4.340 -0.000 0.000 0.210 60 Q C 1.291 177.266 176.000 -0.042 0.000 0.961 60 Q CA 0.893 56.705 55.803 0.016 0.000 0.953 60 Q CB -0.847 27.934 28.738 0.071 0.000 1.011 60 Q HN 0.237 nan 8.270 nan 0.000 0.516 61 G N -0.479 108.285 108.800 -0.060 0.000 2.141 61 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.231 61 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.231 61 G C -0.092 174.729 174.900 -0.132 0.000 0.984 61 G CA -0.272 44.781 45.100 -0.078 0.000 0.660 61 G HN 0.272 nan 8.290 nan 0.000 0.525 62 N N 0.043 118.611 118.700 -0.219 0.000 2.476 62 N HA 0.540 5.280 4.740 -0.000 0.000 0.275 62 N C 0.550 175.887 175.510 -0.288 0.000 1.190 62 N CA -0.149 52.636 53.050 -0.440 0.000 0.977 62 N CB 0.805 38.824 38.487 -0.779 0.000 1.200 62 N HN 0.114 nan 8.380 nan 0.000 0.515 63 Q N 0.358 119.968 119.800 -0.317 0.000 2.158 63 Q HA 0.249 4.589 4.340 -0.000 0.000 0.306 63 Q C 0.826 176.823 176.000 -0.006 0.000 0.878 63 Q CA -0.445 55.279 55.803 -0.133 0.000 1.136 63 Q CB 0.293 28.959 28.738 -0.120 0.000 1.253 63 Q HN 0.920 nan 8.270 nan 0.000 0.441 64 G N 1.083 109.954 108.800 0.119 0.000 2.660 64 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.321 64 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.321 64 G C 1.080 176.225 174.900 0.409 0.000 1.246 64 G CA 0.624 45.938 45.100 0.356 0.000 1.000 64 G HN 0.479 nan 8.290 nan 0.000 0.550 65 c N 1.018 119.750 118.600 0.221 0.000 2.449 65 c HA 0.111 4.681 4.570 -0.000 0.000 0.283 65 c C 2.447 176.629 174.090 0.153 0.000 1.453 65 c CA 1.272 57.711 56.329 0.182 0.000 1.779 65 c CB -1.813 40.756 42.510 0.099 0.000 1.779 65 c HN 0.618 nan 8.230 nan 0.000 0.546 66 N N -0.131 118.638 118.700 0.114 0.000 2.336 66 N HA 0.330 5.070 4.740 -0.000 0.000 0.189 66 N C 0.572 176.088 175.510 0.010 0.000 1.113 66 N CA 0.531 53.608 53.050 0.045 0.000 0.858 66 N CB 0.286 38.776 38.487 0.005 0.000 0.970 66 N HN 0.584 nan 8.380 nan 0.000 0.471 67 G N -1.329 107.506 108.800 0.058 0.000 2.357 67 G HA2 0.375 4.335 3.960 -0.000 0.000 0.643 67 G HA3 0.375 4.335 3.960 -0.000 0.000 0.643 67 G C -0.769 173.703 174.900 -0.713 0.000 1.358 67 G CA -0.686 44.332 45.100 -0.136 0.000 0.986 67 G HN 0.360 nan 8.290 nan 0.000 0.620 68 G N -1.552 106.549 108.800 -1.165 0.000 2.341 68 G HA2 0.729 4.689 3.960 -0.000 0.000 0.299 68 G HA3 0.729 4.689 3.960 -0.000 0.000 0.299 68 G C -1.888 172.357 174.900 -1.092 0.000 1.274 68 G CA -0.473 43.717 45.100 -1.517 0.000 0.853 68 G HN 1.155 nan 8.290 nan 0.000 0.493 69 F N -0.286 119.301 119.950 -0.604 0.000 2.565 69 F HA 0.527 5.053 4.527 -0.000 0.000 0.313 69 F C 1.240 176.888 175.800 -0.253 0.000 1.091 69 F CA -0.847 56.975 58.000 -0.296 0.000 0.915 69 F CB 2.480 41.311 39.000 -0.282 0.000 1.208 69 F HN 0.328 nan 8.300 nan 0.000 0.453 70 M N 1.566 121.131 119.600 -0.057 0.000 2.159 70 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 70 M C 2.199 177.993 176.300 -0.842 0.000 1.063 70 M CA 1.807 56.880 55.300 -0.378 0.000 1.110 70 M CB -0.631 31.786 32.600 -0.304 0.000 1.374 70 M HN 0.775 nan 8.290 nan 0.000 0.411 71 A N 0.149 122.636 122.820 -0.555 0.000 1.933 71 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 71 A C 2.297 179.458 177.584 -0.706 0.000 1.175 71 A CA 1.594 53.120 52.037 -0.852 0.000 0.628 71 A CB -0.559 17.988 19.000 -0.756 0.000 0.814 71 A HN 0.479 nan 8.150 nan 0.000 0.444 72 R N -0.680 119.594 120.500 -0.376 0.000 2.115 72 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 72 R C 2.403 178.630 176.300 -0.122 0.000 1.100 72 R CA 0.989 56.971 56.100 -0.197 0.000 0.980 72 R CB -0.369 29.837 30.300 -0.157 0.000 0.875 72 R HN 0.512 nan 8.270 nan 0.000 0.445 73 A N 0.880 123.585 122.820 -0.191 0.000 1.929 73 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 73 A C 1.716 179.303 177.584 0.006 0.000 1.176 73 A CA 1.011 53.026 52.037 -0.037 0.000 0.628 73 A CB -0.419 18.561 19.000 -0.033 0.000 0.816 73 A HN 0.136 nan 8.150 nan 0.000 0.444 74 F N -0.054 119.892 119.950 -0.007 0.000 2.186 74 F HA -0.114 4.412 4.527 -0.000 0.000 0.299 74 F C 2.483 178.354 175.800 0.118 0.000 1.090 74 F CA 1.369 59.388 58.000 0.033 0.000 1.307 74 F CB -1.040 37.950 39.000 -0.017 0.000 1.019 74 F HN 0.292 nan 8.300 nan 0.000 0.489 75 Q N -0.252 119.692 119.800 0.240 0.000 2.084 75 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 75 Q C 2.179 178.267 176.000 0.146 0.000 0.978 75 Q CA 1.688 57.638 55.803 0.244 0.000 0.844 75 Q CB -0.934 27.925 28.738 0.202 0.000 0.898 75 Q HN 0.507 nan 8.270 nan 0.000 0.426 76 Y N -0.325 119.996 120.300 0.035 0.000 2.097 76 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 76 Y C 1.931 177.830 175.900 -0.003 0.000 1.152 76 Y CA 1.934 60.035 58.100 0.003 0.000 1.136 76 Y CB -0.566 37.887 38.460 -0.012 0.000 0.975 76 Y HN -0.007 nan 8.280 nan 0.000 0.498 77 V N 1.400 121.249 119.914 -0.109 0.000 2.332 77 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 77 V C 2.522 178.508 176.094 -0.181 0.000 1.055 77 V CA 2.351 64.529 62.300 -0.203 0.000 1.038 77 V CB -0.803 31.063 31.823 0.070 0.000 0.651 77 V HN 0.420 nan 8.190 nan 0.000 0.450 78 K N 0.297 120.670 120.400 -0.045 0.000 1.978 78 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 78 K C 2.130 178.672 176.600 -0.096 0.000 1.049 78 K CA 2.262 58.534 56.287 -0.025 0.000 0.939 78 K CB -0.232 32.302 32.500 0.058 0.000 0.721 78 K HN 0.582 nan 8.250 nan 0.000 0.441 79 E N -0.072 120.059 120.200 -0.115 0.000 2.204 79 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 79 E C 1.705 178.178 176.600 -0.213 0.000 0.989 79 E CA 1.085 57.411 56.400 -0.123 0.000 0.824 79 E CB -0.117 29.536 29.700 -0.078 0.000 0.756 79 E HN 0.356 nan 8.360 nan 0.000 0.477 80 N N -0.387 118.064 118.700 -0.415 0.000 2.416 80 N HA -0.052 4.688 4.740 -0.000 0.000 0.177 80 N C 1.071 176.382 175.510 -0.331 0.000 1.036 80 N CA 1.097 53.831 53.050 -0.526 0.000 0.901 80 N CB 0.472 38.273 38.487 -1.144 0.000 0.976 80 N HN 0.182 nan 8.380 nan 0.000 0.444 81 G N -1.912 106.751 108.800 -0.227 0.000 2.159 81 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.256 81 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.256 81 G C 0.329 175.206 174.900 -0.039 0.000 0.977 81 G CA 0.313 45.356 45.100 -0.094 0.000 0.652 81 G HN 0.866 nan 8.290 nan 0.000 0.531 82 G N -1.752 106.983 108.800 -0.109 0.000 2.316 82 G HA2 0.610 4.570 3.960 -0.000 0.000 0.296 82 G HA3 0.610 4.570 3.960 -0.000 0.000 0.296 82 G C -2.043 172.864 174.900 0.011 0.000 1.399 82 G CA 0.050 45.176 45.100 0.045 0.000 0.833 82 G HN 1.509 nan 8.290 nan 0.000 0.565 83 L N 0.411 121.759 121.223 0.208 0.000 2.493 83 L HA 0.654 4.994 4.340 -0.000 0.000 0.265 83 L C -1.089 175.967 176.870 0.309 0.000 0.954 83 L CA -0.762 54.229 54.840 0.252 0.000 0.844 83 L CB 2.080 44.227 42.059 0.146 0.000 1.302 83 L HN 0.570 nan 8.230 nan 0.000 0.405 84 D N 1.595 122.216 120.400 0.368 0.000 2.357 84 D HA 0.306 4.945 4.640 -0.000 0.000 0.242 84 D C 0.055 176.442 176.300 0.145 0.000 1.153 84 D CA 0.219 54.368 54.000 0.248 0.000 0.918 84 D CB 1.249 42.253 40.800 0.339 0.000 1.181 84 D HN 0.661 nan 8.370 nan 0.000 0.435 85 S N 0.228 115.997 115.700 0.116 0.000 2.593 85 S HA 0.021 4.491 4.470 -0.000 0.000 0.269 85 S C 1.151 175.802 174.600 0.085 0.000 1.334 85 S CA -0.493 57.755 58.200 0.080 0.000 1.015 85 S CB 1.500 64.740 63.200 0.067 0.000 0.912 85 S HN 0.441 nan 8.310 nan 0.000 0.541 86 E N 0.731 120.962 120.200 0.051 0.000 2.085 86 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 86 E C 1.887 178.543 176.600 0.093 0.000 0.994 86 E CA 1.887 58.318 56.400 0.053 0.000 0.801 86 E CB -0.294 29.425 29.700 0.033 0.000 0.743 86 E HN 0.835 nan 8.360 nan 0.000 0.453 87 E N -0.456 119.791 120.200 0.078 0.000 2.077 87 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 87 E C 1.884 178.534 176.600 0.083 0.000 0.989 87 E CA 1.506 57.950 56.400 0.074 0.000 0.800 87 E CB -0.131 29.602 29.700 0.056 0.000 0.746 87 E HN 0.372 nan 8.360 nan 0.000 0.452 88 S N -0.954 114.803 115.700 0.095 0.000 2.470 88 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 88 S C 0.588 175.273 174.600 0.141 0.000 1.006 88 S CA 0.095 58.349 58.200 0.090 0.000 0.934 88 S CB 0.152 63.398 63.200 0.077 0.000 0.778 88 S HN 0.331 nan 8.310 nan 0.000 0.517 89 Y N 3.091 123.411 120.300 0.034 0.000 2.544 89 Y HA 0.469 5.019 4.550 -0.000 0.000 0.347 89 Y C -2.944 172.990 175.900 0.057 0.000 1.089 89 Y CA -3.489 54.637 58.100 0.044 0.000 1.230 89 Y CB 0.939 39.435 38.460 0.060 0.000 1.101 89 Y HN 0.111 nan 8.280 nan 0.000 0.641 90 P HA -0.041 nan 4.420 nan 0.000 0.267 90 P C -0.535 176.923 177.300 0.263 0.000 1.200 90 P CA 0.307 63.544 63.100 0.227 0.000 0.772 90 P CB 0.963 32.752 31.700 0.148 0.000 0.855 91 Y N 3.211 123.559 120.300 0.080 0.000 2.402 91 Y HA 0.169 4.719 4.550 -0.000 0.000 0.333 91 Y C 1.304 177.251 175.900 0.078 0.000 1.076 91 Y CA -0.076 58.061 58.100 0.062 0.000 1.299 91 Y CB 0.624 39.132 38.460 0.078 0.000 1.197 91 Y HN 0.213 nan 8.280 nan 0.000 0.517 92 V N 2.284 121.971 119.914 -0.379 0.000 3.502 92 V HA 0.431 4.551 4.120 -0.000 0.000 0.288 92 V C 0.930 176.707 176.094 -0.528 0.000 1.461 92 V CA 0.062 62.164 62.300 -0.330 0.000 1.029 92 V CB -0.247 31.504 31.823 -0.120 0.000 0.843 92 V HN 1.287 nan 8.190 nan 0.000 0.438 93 A N 0.160 122.353 122.820 -1.044 0.000 2.872 93 A HA -0.063 4.257 4.320 -0.000 0.000 0.273 93 A C 0.405 177.834 177.584 -0.258 0.000 1.442 93 A CA 1.279 52.876 52.037 -0.734 0.000 0.801 93 A CB -2.540 16.144 19.000 -0.528 0.000 1.031 93 A HN 2.091 nan 8.150 nan 0.000 0.582 94 V N -3.862 115.944 119.914 -0.181 0.000 3.049 94 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 94 V C -0.447 175.631 176.094 -0.027 0.000 1.148 94 V CA -1.199 61.059 62.300 -0.070 0.000 0.990 94 V CB 1.962 33.751 31.823 -0.057 0.000 1.039 94 V HN 0.275 nan 8.190 nan 0.000 0.430 95 D N 2.741 123.145 120.400 0.007 0.000 2.358 95 D HA 0.361 5.001 4.640 -0.000 0.000 0.258 95 D C -0.119 176.197 176.300 0.028 0.000 1.223 95 D CA 0.535 54.553 54.000 0.030 0.000 0.886 95 D CB 1.310 42.132 40.800 0.036 0.000 1.120 95 D HN 0.732 nan 8.370 nan 0.000 0.482 96 E N 0.917 121.145 120.200 0.046 0.000 2.378 96 E HA 0.401 4.751 4.350 -0.000 0.000 0.265 96 E C 0.047 176.689 176.600 0.070 0.000 0.932 96 E CA -1.076 55.355 56.400 0.051 0.000 0.795 96 E CB 2.483 32.218 29.700 0.059 0.000 1.296 96 E HN 0.345 nan 8.360 nan 0.000 0.438 97 I N 0.958 121.562 120.570 0.057 0.000 2.813 97 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 97 I C 0.195 176.374 176.117 0.103 0.000 1.196 97 I CA -0.160 61.177 61.300 0.062 0.000 1.421 97 I CB 0.506 38.529 38.000 0.039 0.000 1.365 97 I HN 0.557 nan 8.210 nan 0.000 0.591 98 c N 7.676 126.347 118.600 0.117 0.000 2.633 98 c HA 0.100 4.670 4.570 -0.000 0.000 0.415 98 c C 0.860 175.048 174.090 0.163 0.000 1.393 98 c CA -0.017 56.425 56.329 0.188 0.000 1.700 98 c CB -0.990 41.625 42.510 0.174 0.000 2.541 98 c HN 0.852 nan 8.230 nan 0.000 0.603 99 K N 4.515 125.027 120.400 0.186 0.000 2.792 99 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 99 K C -0.440 176.181 176.600 0.035 0.000 1.103 99 K CA -0.286 55.968 56.287 -0.054 0.000 1.048 99 K CB 0.301 32.563 32.500 -0.395 0.000 0.777 99 K HN 0.817 nan 8.250 nan 0.000 0.468 100 Y N 1.966 122.413 120.300 0.245 0.000 2.805 100 Y HA -0.106 4.444 4.550 -0.000 0.000 0.331 100 Y C -0.298 175.678 175.900 0.127 0.000 1.241 100 Y CA 0.439 58.710 58.100 0.286 0.000 1.546 100 Y CB 0.398 39.043 38.460 0.309 0.000 1.248 100 Y HN 0.002 nan 8.280 nan 0.000 0.559 101 R N 8.775 128.895 120.500 -0.633 0.000 2.337 101 R HA 0.205 4.545 4.340 -0.000 0.000 0.319 101 R C -1.794 173.964 176.300 -0.904 0.000 0.954 101 R CA -1.851 53.901 56.100 -0.580 0.000 0.840 101 R CB 1.128 31.265 30.300 -0.270 0.000 1.164 101 R HN 0.532 nan 8.270 nan 0.000 0.472 102 P HA -0.278 nan 4.420 nan 0.000 0.216 102 P C 0.681 177.891 177.300 -0.151 0.000 1.153 102 P CA 1.439 64.348 63.100 -0.318 0.000 0.858 102 P CB 0.326 32.022 31.700 -0.008 0.000 0.789 103 E N 0.690 120.805 120.200 -0.142 0.000 2.333 103 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 103 E C 0.844 177.403 176.600 -0.069 0.000 1.007 103 E CA 1.083 57.438 56.400 -0.075 0.000 0.845 103 E CB -1.170 28.493 29.700 -0.061 0.000 0.766 103 E HN 0.396 nan 8.360 nan 0.000 0.507 104 N N 0.715 119.347 118.700 -0.113 0.000 2.236 104 N HA -0.012 4.728 4.740 -0.000 0.000 0.196 104 N C -0.001 175.512 175.510 0.006 0.000 1.114 104 N CA -0.046 52.974 53.050 -0.050 0.000 0.859 104 N CB 0.734 39.195 38.487 -0.044 0.000 0.982 104 N HN 0.013 nan 8.380 nan 0.000 0.493 105 S N 0.728 116.439 115.700 0.018 0.000 2.549 105 S HA 0.068 4.538 4.470 -0.000 0.000 0.286 105 S C 0.919 175.572 174.600 0.089 0.000 1.314 105 S CA -0.374 57.905 58.200 0.131 0.000 1.062 105 S CB 0.648 63.979 63.200 0.218 0.000 0.865 105 S HN 0.178 nan 8.310 nan 0.000 0.498 106 V N 1.573 121.545 119.914 0.096 0.000 3.337 106 V HA 0.781 4.901 4.120 -0.000 0.000 0.307 106 V C 0.165 176.294 176.094 0.059 0.000 1.505 106 V CA 0.214 62.553 62.300 0.064 0.000 1.072 106 V CB -0.726 31.130 31.823 0.055 0.000 0.929 106 V HN 1.049 nan 8.190 nan 0.000 0.455 107 A N 1.061 123.925 122.820 0.074 0.000 2.612 107 A HA 0.934 5.254 4.320 -0.000 0.000 0.293 107 A C -1.310 176.309 177.584 0.058 0.000 1.075 107 A CA -0.345 51.726 52.037 0.057 0.000 0.680 107 A CB 2.124 21.160 19.000 0.061 0.000 1.279 107 A HN 0.773 nan 8.150 nan 0.000 0.411 108 Q N -0.107 119.716 119.800 0.038 0.000 2.534 108 Q HA 0.733 5.073 4.340 -0.000 0.000 0.290 108 Q C -1.407 174.606 176.000 0.022 0.000 0.991 108 Q CA -0.415 55.403 55.803 0.025 0.000 0.783 108 Q CB 1.438 30.184 28.738 0.014 0.000 1.470 108 Q HN 0.849 nan 8.270 nan 0.000 0.406 109 D N -1.661 118.752 120.400 0.022 0.000 2.570 109 D HA 0.496 5.136 4.640 -0.000 0.000 0.244 109 D C -0.301 176.009 176.300 0.016 0.000 1.178 109 D CA -0.377 53.636 54.000 0.023 0.000 0.881 109 D CB 1.614 42.441 40.800 0.046 0.000 1.453 109 D HN 0.705 nan 8.370 nan 0.000 0.447 110 T N -2.079 112.478 114.554 0.005 0.000 3.129 110 T HA 0.605 4.955 4.350 -0.000 0.000 0.267 110 T C 0.898 175.588 174.700 -0.018 0.000 1.018 110 T CA 0.334 62.428 62.100 -0.010 0.000 0.903 110 T CB -0.526 68.327 68.868 -0.024 0.000 1.067 110 T HN 1.195 nan 8.240 nan 0.000 0.549 111 G N 1.399 110.217 108.800 0.030 0.000 2.260 111 G HA2 0.362 4.322 3.960 -0.000 0.000 0.250 111 G HA3 0.362 4.322 3.960 -0.000 0.000 0.250 111 G C -1.442 173.528 174.900 0.116 0.000 1.340 111 G CA -0.437 44.677 45.100 0.022 0.000 1.056 111 G HN 0.907 nan 8.290 nan 0.000 0.471 112 F N -2.239 117.664 119.950 -0.077 0.000 2.713 112 F HA 0.856 5.383 4.527 -0.000 0.000 0.311 112 F C -0.498 175.153 175.800 -0.247 0.000 1.141 112 F CA -0.858 57.035 58.000 -0.177 0.000 0.939 112 F CB 1.357 40.353 39.000 -0.007 0.000 1.325 112 F HN 0.582 nan 8.300 nan 0.000 0.453 113 T N 1.715 116.079 114.554 -0.317 0.000 2.856 113 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 113 T C -0.964 173.580 174.700 -0.261 0.000 1.008 113 T CA -0.642 61.179 62.100 -0.464 0.000 0.997 113 T CB 1.948 70.282 68.868 -0.889 0.000 0.992 113 T HN 0.585 nan 8.240 nan 0.000 0.454 114 V N 3.304 123.170 119.914 -0.079 0.000 2.472 114 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 114 V C 0.196 176.307 176.094 0.028 0.000 1.037 114 V CA -0.755 61.568 62.300 0.039 0.000 0.908 114 V CB 1.756 33.634 31.823 0.093 0.000 0.985 114 V HN 0.703 nan 8.190 nan 0.000 0.454 115 V N 3.556 123.515 119.914 0.077 0.000 2.649 115 V HA 0.441 4.561 4.120 -0.000 0.000 0.292 115 V C 0.893 177.027 176.094 0.067 0.000 1.055 115 V CA -0.511 61.850 62.300 0.101 0.000 1.023 115 V CB 1.380 33.277 31.823 0.124 0.000 0.992 115 V HN 1.055 nan 8.190 nan 0.000 0.480 116 A N 7.731 130.590 122.820 0.065 0.000 2.561 116 A HA 0.254 4.574 4.320 -0.000 0.000 0.251 116 A C -1.850 175.760 177.584 0.044 0.000 1.062 116 A CA -0.574 51.492 52.037 0.049 0.000 0.761 116 A CB -0.643 18.387 19.000 0.050 0.000 0.986 116 A HN 0.685 nan 8.150 nan 0.000 0.510 117 P HA 0.183 nan 4.420 nan 0.000 0.267 117 P C 0.992 178.311 177.300 0.033 0.000 1.205 117 P CA 1.419 64.538 63.100 0.030 0.000 0.765 117 P CB 0.749 32.464 31.700 0.025 0.000 0.828 118 G N 2.348 111.167 108.800 0.031 0.000 2.184 118 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 118 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 118 G C 0.054 174.988 174.900 0.057 0.000 0.975 118 G CA -0.055 45.070 45.100 0.041 0.000 0.642 118 G HN 0.551 nan 8.290 nan 0.000 0.536 119 K N 1.013 121.449 120.400 0.059 0.000 2.300 119 K HA 0.383 4.702 4.320 -0.000 0.000 0.264 119 K C 0.983 177.650 176.600 0.110 0.000 1.083 119 K CA -0.436 55.898 56.287 0.077 0.000 0.958 119 K CB 1.239 33.779 32.500 0.066 0.000 1.318 119 K HN 0.493 nan 8.250 nan 0.000 0.448 120 E N 1.594 121.891 120.200 0.162 0.000 2.204 120 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 120 E C 0.955 177.714 176.600 0.265 0.000 0.990 120 E CA 1.189 57.769 56.400 0.301 0.000 0.821 120 E CB 0.244 30.187 29.700 0.405 0.000 0.750 120 E HN 0.386 nan 8.360 nan 0.000 0.477 121 K N 0.358 120.841 120.400 0.138 0.000 2.062 121 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 121 K C 2.222 178.883 176.600 0.102 0.000 1.051 121 K CA 0.915 57.254 56.287 0.085 0.000 0.941 121 K CB -0.049 32.478 32.500 0.046 0.000 0.719 121 K HN 0.023 nan 8.250 nan 0.000 0.440 122 A N 1.651 124.532 122.820 0.103 0.000 1.902 122 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 122 A C 2.113 179.775 177.584 0.130 0.000 1.181 122 A CA 1.112 53.211 52.037 0.104 0.000 0.623 122 A CB -0.491 18.562 19.000 0.089 0.000 0.818 122 A HN 0.219 nan 8.150 nan 0.000 0.443 123 L N -0.658 120.646 121.223 0.135 0.000 2.046 123 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 123 L C 2.471 179.493 176.870 0.255 0.000 1.077 123 L CA 2.545 57.450 54.840 0.110 0.000 0.747 123 L CB -0.511 41.487 42.059 -0.102 0.000 0.896 123 L HN 0.530 nan 8.230 nan 0.000 0.432 124 M N -0.928 118.891 119.600 0.366 0.000 2.149 124 M HA -0.275 4.205 4.480 -0.000 0.000 0.261 124 M C 2.313 178.730 176.300 0.194 0.000 1.064 124 M CA 1.974 57.400 55.300 0.209 0.000 1.102 124 M CB -0.146 32.368 32.600 -0.143 0.000 1.369 124 M HN 0.318 nan 8.290 nan 0.000 0.408 125 K N -0.062 120.432 120.400 0.157 0.000 2.031 125 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 125 K C 1.855 178.550 176.600 0.159 0.000 1.049 125 K CA 1.348 57.721 56.287 0.144 0.000 0.939 125 K CB -0.201 32.366 32.500 0.111 0.000 0.717 125 K HN 0.399 nan 8.250 nan 0.000 0.438 126 A N 1.000 123.909 122.820 0.148 0.000 1.908 126 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 126 A C 2.244 179.888 177.584 0.100 0.000 1.181 126 A CA 1.870 53.956 52.037 0.081 0.000 0.627 126 A CB -0.951 18.120 19.000 0.119 0.000 0.818 126 A HN 0.329 nan 8.150 nan 0.000 0.445 127 V N -0.845 119.219 119.914 0.250 0.000 2.427 127 V HA -0.049 4.071 4.120 -0.000 0.000 0.248 127 V C 2.507 178.916 176.094 0.524 0.000 1.051 127 V CA 2.243 64.782 62.300 0.398 0.000 1.048 127 V CB -0.912 31.225 31.823 0.522 0.000 0.666 127 V HN 0.574 nan 8.190 nan 0.000 0.456 128 A N 0.907 123.980 122.820 0.422 0.000 1.902 128 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 128 A C 2.482 180.257 177.584 0.319 0.000 1.181 128 A CA 2.796 55.012 52.037 0.298 0.000 0.623 128 A CB -1.199 17.952 19.000 0.252 0.000 0.818 128 A HN 0.843 nan 8.150 nan 0.000 0.443 129 T N -4.556 110.139 114.554 0.235 0.000 3.057 129 T HA 0.210 4.560 4.350 -0.000 0.000 0.254 129 T C 1.353 176.107 174.700 0.089 0.000 1.094 129 T CA 1.064 63.264 62.100 0.168 0.000 1.088 129 T CB 0.370 69.299 68.868 0.101 0.000 0.934 129 T HN 0.050 nan 8.240 nan 0.000 0.497 130 V N 0.214 120.116 119.914 -0.021 0.000 2.911 130 V HA 0.636 4.756 4.120 -0.000 0.000 0.237 130 V C 1.473 177.305 176.094 -0.436 0.000 1.156 130 V CA 0.830 62.970 62.300 -0.267 0.000 1.180 130 V CB 0.164 31.599 31.823 -0.646 0.000 0.932 130 V HN 0.920 nan 8.190 nan 0.000 0.483 131 G N -0.056 108.407 108.800 -0.563 0.000 2.302 131 G HA2 0.059 4.019 3.960 -0.000 0.000 0.276 131 G HA3 0.059 4.019 3.960 -0.000 0.000 0.276 131 G C -3.260 171.265 174.900 -0.626 0.000 1.316 131 G CA -0.725 43.573 45.100 -1.338 0.000 0.988 131 G HN 0.087 nan 8.290 nan 0.000 0.479 132 P HA 0.492 nan 4.420 nan 0.000 0.266 132 P C -0.403 176.888 177.300 -0.014 0.000 1.195 132 P CA 0.298 63.363 63.100 -0.058 0.000 0.768 132 P CB 0.512 32.217 31.700 0.009 0.000 0.838 133 I N 1.258 121.864 120.570 0.060 0.000 2.545 133 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 133 I C 0.096 176.270 176.117 0.095 0.000 1.040 133 I CA -0.312 61.043 61.300 0.091 0.000 1.068 133 I CB 1.932 39.990 38.000 0.096 0.000 1.251 133 I HN 0.109 nan 8.210 nan 0.000 0.424 134 S N 4.623 120.418 115.700 0.159 0.000 2.510 134 S HA 0.469 4.939 4.470 -0.000 0.000 0.279 134 S C -0.307 174.326 174.600 0.055 0.000 1.284 134 S CA -0.516 57.762 58.200 0.130 0.000 1.059 134 S CB 0.454 63.806 63.200 0.254 0.000 0.901 134 S HN 0.463 nan 8.310 nan 0.000 0.491 135 V N 0.889 120.783 119.914 -0.033 0.000 3.040 135 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 135 V C -0.305 175.718 176.094 -0.118 0.000 1.115 135 V CA -1.269 60.985 62.300 -0.077 0.000 0.998 135 V CB 1.577 33.313 31.823 -0.145 0.000 1.042 135 V HN 0.833 nan 8.190 nan 0.000 0.433 136 A N 5.378 128.140 122.820 -0.097 0.000 2.312 136 A HA 1.000 5.320 4.320 -0.000 0.000 0.328 136 A C -0.267 177.236 177.584 -0.135 0.000 1.158 136 A CA -0.364 51.607 52.037 -0.111 0.000 0.821 136 A CB 1.272 20.241 19.000 -0.053 0.000 1.170 136 A HN 1.884 nan 8.150 nan 0.000 0.490 137 M N 0.323 119.829 119.600 -0.156 0.000 2.683 137 M HA 0.609 5.089 4.480 -0.000 0.000 0.274 137 M C -1.692 174.523 176.300 -0.142 0.000 1.272 137 M CA -0.746 54.450 55.300 -0.174 0.000 0.833 137 M CB 1.918 34.357 32.600 -0.269 0.000 1.708 137 M HN 0.449 nan 8.290 nan 0.000 0.463 138 D N 1.280 121.593 120.400 -0.145 0.000 2.380 138 D HA 0.595 5.235 4.640 -0.000 0.000 0.230 138 D C 0.072 176.295 176.300 -0.129 0.000 1.154 138 D CA -0.075 53.878 54.000 -0.077 0.000 0.859 138 D CB 1.522 42.318 40.800 -0.007 0.000 1.045 138 D HN 0.749 nan 8.370 nan 0.000 0.495 139 A N 2.877 125.612 122.820 -0.143 0.000 2.390 139 A HA 0.345 4.665 4.320 -0.000 0.000 0.232 139 A C 1.492 179.097 177.584 0.034 0.000 1.233 139 A CA 0.067 51.974 52.037 -0.217 0.000 0.907 139 A CB 0.155 19.038 19.000 -0.195 0.000 0.967 139 A HN 0.538 nan 8.150 nan 0.000 0.512 140 G N 0.642 109.392 108.800 -0.083 0.000 3.263 140 G HA2 0.373 4.333 3.960 -0.000 0.000 0.246 140 G HA3 0.373 4.333 3.960 -0.000 0.000 0.246 140 G C -0.090 174.466 174.900 -0.574 0.000 0.982 140 G CA 0.015 44.964 45.100 -0.253 0.000 1.897 140 G HN 0.550 nan 8.290 nan 0.000 0.624 141 H N -0.650 118.504 119.070 0.141 0.000 2.894 141 H HA 0.184 4.740 4.556 -0.000 0.000 0.367 141 H C 0.417 175.880 175.328 0.225 0.000 1.144 141 H CA -0.623 55.538 56.048 0.189 0.000 1.180 141 H CB 1.913 31.823 29.762 0.247 0.000 1.758 141 H HN 0.124 nan 8.280 nan 0.000 0.541 142 S N 1.355 117.247 115.700 0.320 0.000 2.374 142 S HA -0.225 4.244 4.470 -0.000 0.000 0.227 142 S C 2.173 177.038 174.600 0.442 0.000 1.037 142 S CA 1.918 60.354 58.200 0.393 0.000 1.024 142 S CB -0.146 63.314 63.200 0.433 0.000 0.861 142 S HN 0.766 nan 8.310 nan 0.000 0.456 143 S N 1.120 117.110 115.700 0.483 0.000 2.387 143 S HA -0.161 4.309 4.470 -0.000 0.000 0.230 143 S C 1.637 176.652 174.600 0.691 0.000 1.035 143 S CA 1.269 59.809 58.200 0.567 0.000 1.014 143 S CB -0.743 62.780 63.200 0.538 0.000 0.836 143 S HN 0.553 nan 8.310 nan 0.000 0.466 144 F N 2.146 122.359 119.950 0.439 0.000 2.219 144 F HA 0.086 4.613 4.527 -0.000 0.000 0.294 144 F C 2.775 178.771 175.800 0.327 0.000 1.086 144 F CA 0.938 58.975 58.000 0.061 0.000 1.330 144 F CB -0.203 38.710 39.000 -0.144 0.000 1.047 144 F HN 0.058 nan 8.300 nan 0.000 0.495 145 Q N -0.199 119.683 119.800 0.136 0.000 2.135 145 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 145 Q C 1.156 176.899 176.000 -0.429 0.000 0.981 145 Q CA 1.493 57.129 55.803 -0.279 0.000 0.856 145 Q CB -0.463 27.790 28.738 -0.808 0.000 0.902 145 Q HN 0.463 nan 8.270 nan 0.000 0.425 146 F N -1.207 118.930 119.950 0.311 0.000 2.708 146 F HA 0.159 4.686 4.527 0.000 0.000 0.300 146 F C 0.258 176.115 175.800 0.095 0.000 1.118 146 F CA -1.467 56.646 58.000 0.187 0.000 1.307 146 F CB -0.657 38.418 39.000 0.125 0.000 0.986 146 F HN -0.037 nan 8.300 nan 0.000 0.522 147 Y N 2.548 122.833 120.300 -0.026 0.000 2.811 147 Y HA -0.004 4.546 4.550 -0.000 0.000 0.334 147 Y C 1.023 176.678 175.900 -0.408 0.000 1.247 147 Y CA 0.249 58.231 58.100 -0.197 0.000 1.526 147 Y CB 0.705 38.904 38.460 -0.435 0.000 1.284 147 Y HN 0.192 nan 8.280 nan 0.000 0.586 148 K N 2.871 122.710 120.400 -0.934 0.000 2.325 148 K HA 0.269 4.588 4.320 -0.000 0.000 0.203 148 K C -0.264 175.715 176.600 -1.035 0.000 1.128 148 K CA 0.613 56.438 56.287 -0.769 0.000 0.931 148 K CB 0.497 32.765 32.500 -0.387 0.000 1.125 148 K HN 0.617 nan 8.250 nan 0.000 0.487 149 S N -0.829 114.134 115.700 -1.229 0.000 2.656 149 S HA 0.613 5.083 4.470 -0.000 0.000 0.265 149 S C -0.162 174.238 174.600 -0.334 0.000 1.132 149 S CA -0.503 57.275 58.200 -0.702 0.000 0.819 149 S CB 1.005 64.018 63.200 -0.312 0.000 1.119 149 S HN 0.600 nan 8.310 nan 0.000 0.476 150 G N 0.161 108.941 108.800 -0.034 0.000 2.725 150 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 150 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 150 G C -0.736 174.314 174.900 0.251 0.000 1.357 150 G CA -0.468 44.676 45.100 0.073 0.000 0.866 150 G HN 1.356 nan 8.290 nan 0.000 0.548 151 I N 0.824 121.522 120.570 0.212 0.000 2.396 151 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 151 I C 0.321 176.678 176.117 0.399 0.000 1.056 151 I CA -0.392 61.075 61.300 0.278 0.000 1.365 151 I CB 0.869 39.001 38.000 0.219 0.000 1.407 151 I HN 0.511 nan 8.210 nan 0.000 0.509 152 Y N 8.308 128.822 120.300 0.356 0.000 2.359 152 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 152 Y C -1.192 174.964 175.900 0.427 0.000 1.058 152 Y CA -0.416 57.919 58.100 0.393 0.000 1.244 152 Y CB 0.629 39.255 38.460 0.276 0.000 1.187 152 Y HN 0.416 nan 8.280 nan 0.000 0.510 153 F N 6.265 125.991 119.950 -0.374 0.000 2.573 153 F HA 0.427 4.954 4.527 -0.000 0.000 0.316 153 F C -1.704 173.884 175.800 -0.353 0.000 1.148 153 F CA -0.674 57.150 58.000 -0.293 0.000 0.940 153 F CB 1.387 40.245 39.000 -0.236 0.000 1.214 153 F HN 0.506 nan 8.300 nan 0.000 0.448 154 E N 8.058 127.817 120.200 -0.734 0.000 2.255 154 E HA 0.517 4.867 4.350 -0.000 0.000 0.256 154 E C -2.590 173.697 176.600 -0.521 0.000 0.887 154 E CA -2.630 53.448 56.400 -0.536 0.000 0.782 154 E CB 2.065 31.498 29.700 -0.445 0.000 1.214 154 E HN 0.259 nan 8.360 nan 0.000 0.417 155 P HA -0.025 nan 4.420 nan 0.000 0.220 155 P C -0.100 177.123 177.300 -0.129 0.000 1.148 155 P CA 0.838 63.847 63.100 -0.152 0.000 0.803 155 P CB 0.365 32.091 31.700 0.043 0.000 0.782 156 D N -1.864 118.427 120.400 -0.181 0.000 2.319 156 D HA 0.006 4.646 4.640 -0.000 0.000 0.230 156 D C 0.210 176.359 176.300 -0.250 0.000 1.094 156 D CA 0.072 53.990 54.000 -0.136 0.000 0.856 156 D CB -0.758 40.027 40.800 -0.025 0.000 0.915 156 D HN 0.103 nan 8.370 nan 0.000 0.517 157 c N 1.025 119.390 118.600 -0.392 0.000 2.653 157 c HA 0.237 4.807 4.570 -0.000 0.000 0.421 157 c C 1.036 175.027 174.090 -0.165 0.000 1.334 157 c CA -0.150 55.949 56.329 -0.384 0.000 1.885 157 c CB -0.110 42.015 42.510 -0.641 0.000 2.645 157 c HN 0.193 nan 8.230 nan 0.000 0.601 158 S N 1.848 117.511 115.700 -0.061 0.000 2.565 158 S HA 0.399 4.869 4.470 -0.000 0.000 0.290 158 S C 0.818 175.392 174.600 -0.045 0.000 1.150 158 S CA -0.123 58.063 58.200 -0.023 0.000 1.058 158 S CB 1.241 64.454 63.200 0.022 0.000 1.032 158 S HN 0.946 nan 8.310 nan 0.000 0.510 159 S N 3.491 119.179 115.700 -0.019 0.000 2.556 159 S HA 0.264 4.734 4.470 -0.000 0.000 0.216 159 S C 0.955 175.552 174.600 -0.004 0.000 0.970 159 S CA -0.348 57.844 58.200 -0.013 0.000 0.912 159 S CB -0.093 63.115 63.200 0.015 0.000 0.790 159 S HN 0.748 nan 8.310 nan 0.000 0.504 160 K N 1.339 121.741 120.400 0.002 0.000 2.240 160 K HA 0.213 4.533 4.320 -0.000 0.000 0.202 160 K C -0.392 176.212 176.600 0.006 0.000 1.053 160 K CA 0.139 56.431 56.287 0.008 0.000 0.973 160 K CB -0.068 32.440 32.500 0.014 0.000 0.924 160 K HN 0.246 nan 8.250 nan 0.000 0.477 161 N N 2.788 121.491 118.700 0.005 0.000 2.469 161 N HA 0.204 4.944 4.740 -0.000 0.000 0.239 161 N C -0.654 174.850 175.510 -0.010 0.000 1.053 161 N CA 0.214 53.264 53.050 0.001 0.000 0.937 161 N CB 0.737 39.228 38.487 0.006 0.000 1.163 161 N HN 0.086 nan 8.380 nan 0.000 0.509 162 L N 1.110 122.323 121.223 -0.017 0.000 2.331 162 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 162 L C 0.647 177.495 176.870 -0.036 0.000 1.022 162 L CA -0.741 54.079 54.840 -0.034 0.000 0.812 162 L CB 1.455 43.490 42.059 -0.039 0.000 1.257 162 L HN 0.358 nan 8.230 nan 0.000 0.435 163 D N -1.794 118.590 120.400 -0.026 0.000 2.516 163 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 163 D C -0.060 176.275 176.300 0.059 0.000 1.246 163 D CA 0.006 53.997 54.000 -0.015 0.000 0.808 163 D CB 0.217 41.000 40.800 -0.027 0.000 1.147 163 D HN 0.484 nan 8.370 nan 0.000 0.527 164 H N -0.054 118.960 119.070 -0.093 0.000 2.806 164 H HA 0.678 5.234 4.556 -0.000 0.000 0.367 164 H C -0.795 174.466 175.328 -0.111 0.000 1.136 164 H CA -0.547 55.451 56.048 -0.082 0.000 1.178 164 H CB 2.159 31.859 29.762 -0.102 0.000 1.718 164 H HN 0.026 nan 8.280 nan 0.000 0.540 165 G N 3.038 111.634 108.800 -0.340 0.000 2.417 165 G HA2 0.569 4.529 3.960 -0.000 0.000 0.320 165 G HA3 0.569 4.529 3.960 -0.000 0.000 0.320 165 G C -0.825 173.736 174.900 -0.565 0.000 1.204 165 G CA -0.046 44.861 45.100 -0.322 0.000 0.923 165 G HN 0.701 nan 8.290 nan 0.000 0.466 166 V N 0.271 119.915 119.914 -0.451 0.000 3.084 166 V HA 0.860 4.980 4.120 -0.000 0.000 0.311 166 V C -1.185 174.792 176.094 -0.196 0.000 1.311 166 V CA -1.365 60.686 62.300 -0.415 0.000 1.062 166 V CB 1.722 33.258 31.823 -0.479 0.000 1.113 166 V HN 0.704 nan 8.190 nan 0.000 0.468 167 L N 0.752 121.893 121.223 -0.137 0.000 2.404 167 L HA 0.725 5.065 4.340 -0.000 0.000 0.272 167 L C -0.736 176.156 176.870 0.036 0.000 0.980 167 L CA -0.302 54.520 54.840 -0.030 0.000 0.836 167 L CB 1.666 43.725 42.059 -0.000 0.000 1.238 167 L HN 0.616 nan 8.230 nan 0.000 0.408 168 V N 6.104 126.051 119.914 0.055 0.000 2.427 168 V HA 0.147 4.267 4.120 -0.000 0.000 0.268 168 V C 0.947 177.180 176.094 0.232 0.000 1.046 168 V CA 0.247 62.632 62.300 0.142 0.000 0.970 168 V CB 1.171 33.028 31.823 0.056 0.000 1.001 168 V HN 0.682 nan 8.190 nan 0.000 0.476 169 V N 2.220 122.318 119.914 0.306 0.000 3.483 169 V HA 0.820 4.940 4.120 -0.000 0.000 0.301 169 V C 0.639 176.952 176.094 0.366 0.000 1.389 169 V CA 0.683 63.196 62.300 0.354 0.000 1.101 169 V CB -0.162 31.864 31.823 0.339 0.000 0.971 169 V HN 0.987 nan 8.190 nan 0.000 0.434 170 G N -0.028 108.980 108.800 0.347 0.000 2.315 170 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 170 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 170 G C -1.627 173.498 174.900 0.376 0.000 1.300 170 G CA -0.100 45.114 45.100 0.191 0.000 0.843 170 G HN 1.188 nan 8.290 nan 0.000 0.527 171 Y N -2.223 118.127 120.300 0.084 0.000 2.641 171 Y HA 0.878 5.427 4.550 -0.000 0.000 0.333 171 Y C 0.194 175.878 175.900 -0.359 0.000 1.174 171 Y CA -0.466 57.562 58.100 -0.121 0.000 1.057 171 Y CB 1.218 39.539 38.460 -0.232 0.000 1.322 171 Y HN 1.954 nan 8.280 nan 0.000 0.457 172 G N 0.711 109.174 108.800 -0.562 0.000 2.435 172 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 172 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 172 G C -2.179 172.292 174.900 -0.715 0.000 1.240 172 G CA -0.390 44.365 45.100 -0.576 0.000 0.872 172 G HN 1.244 nan 8.290 nan 0.000 0.480 173 F N -0.879 118.792 119.950 -0.465 0.000 2.619 173 F HA 0.818 5.345 4.527 -0.000 0.000 0.308 173 F C -0.689 175.213 175.800 0.170 0.000 1.097 173 F CA -1.390 56.523 58.000 -0.145 0.000 0.953 173 F CB 1.381 40.321 39.000 -0.100 0.000 1.287 173 F HN 0.470 nan 8.300 nan 0.000 0.446 174 E N 1.368 121.780 120.200 0.353 0.000 2.313 174 E HA 0.573 4.923 4.350 -0.000 0.000 0.272 174 E C 0.374 177.100 176.600 0.210 0.000 1.038 174 E CA 0.206 56.725 56.400 0.200 0.000 0.863 174 E CB 1.402 31.205 29.700 0.171 0.000 1.060 174 E HN 1.175 nan 8.360 nan 0.000 0.402 175 G N 1.118 109.994 108.800 0.127 0.000 2.548 175 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.208 175 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.208 175 G C 0.167 175.221 174.900 0.257 0.000 1.308 175 G CA -0.240 44.960 45.100 0.166 0.000 0.924 175 G HN 0.612 nan 8.290 nan 0.000 0.540 176 A N -0.538 122.414 122.820 0.221 0.000 2.288 176 A HA 0.483 4.803 4.320 -0.000 0.000 0.216 176 A C 0.875 178.555 177.584 0.161 0.000 1.199 176 A CA 1.326 53.498 52.037 0.225 0.000 0.891 176 A CB 0.028 19.091 19.000 0.105 0.000 0.923 176 A HN 1.144 nan 8.150 nan 0.000 0.500 177 N N 0.475 119.207 118.700 0.052 0.000 2.424 177 N HA 0.136 4.876 4.740 -0.000 0.000 0.271 177 N C 0.942 176.110 175.510 -0.571 0.000 0.985 177 N CA 0.576 53.517 53.050 -0.182 0.000 0.921 177 N CB 1.614 40.035 38.487 -0.111 0.000 1.149 177 N HN 0.129 nan 8.380 nan 0.000 0.492 178 S N 2.031 117.070 115.700 -1.101 0.000 2.500 178 S HA -0.110 4.360 4.470 -0.000 0.000 0.239 178 S C 0.842 174.966 174.600 -0.794 0.000 0.989 178 S CA 0.943 58.037 58.200 -1.843 0.000 0.951 178 S CB 0.067 62.572 63.200 -1.160 0.000 0.759 178 S HN 0.578 nan 8.310 nan 0.000 0.523 179 D N 1.401 121.528 120.400 -0.454 0.000 2.354 179 D HA 0.192 4.832 4.640 -0.000 0.000 0.209 179 D C -0.036 176.164 176.300 -0.166 0.000 1.015 179 D CA 0.158 54.005 54.000 -0.255 0.000 0.867 179 D CB 0.158 40.847 40.800 -0.184 0.000 0.933 179 D HN 0.379 nan 8.370 nan 0.000 0.520 180 N N -0.289 118.328 118.700 -0.137 0.000 2.466 180 N HA 0.167 4.907 4.740 -0.000 0.000 0.294 180 N C -0.276 175.260 175.510 0.042 0.000 1.129 180 N CA -0.183 52.841 53.050 -0.043 0.000 0.931 180 N CB 1.771 40.245 38.487 -0.022 0.000 1.193 180 N HN -0.256 nan 8.380 nan 0.000 0.500 181 S N -0.389 115.339 115.700 0.047 0.000 3.631 181 S HA -0.187 4.283 4.470 -0.000 0.000 0.366 181 S C -0.234 174.481 174.600 0.192 0.000 0.993 181 S CA 0.721 58.991 58.200 0.117 0.000 1.167 181 S CB -1.197 62.091 63.200 0.146 0.000 0.909 181 S HN 0.526 nan 8.310 nan 0.000 0.478 182 K N 0.878 121.329 120.400 0.085 0.000 2.218 182 K HA 0.546 4.866 4.320 -0.000 0.000 0.276 182 K C 0.096 176.715 176.600 0.032 0.000 1.022 182 K CA -0.319 55.959 56.287 -0.015 0.000 0.946 182 K CB 0.470 32.886 32.500 -0.140 0.000 1.000 182 K HN 0.482 nan 8.250 nan 0.000 0.468 183 Y N -1.662 118.628 120.300 -0.017 0.000 2.644 183 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 183 Y C -1.488 174.387 175.900 -0.041 0.000 1.119 183 Y CA -1.757 56.353 58.100 0.016 0.000 1.060 183 Y CB 0.832 39.375 38.460 0.139 0.000 1.294 183 Y HN 0.482 nan 8.280 nan 0.000 0.472 184 W N 2.316 123.871 121.300 0.425 0.000 2.478 184 W HA 0.603 5.263 4.660 -0.000 0.000 0.318 184 W C -1.104 175.683 176.519 0.447 0.000 1.062 184 W CA -0.815 56.740 57.345 0.351 0.000 1.210 184 W CB 1.943 31.554 29.460 0.253 0.000 1.325 184 W HN 0.490 nan 8.180 nan 0.000 0.496 185 L N 4.968 126.591 121.223 0.666 0.000 2.276 185 L HA 0.638 4.978 4.340 -0.000 0.000 0.286 185 L C -0.757 176.375 176.870 0.436 0.000 1.061 185 L CA -0.486 54.661 54.840 0.512 0.000 0.807 185 L CB 0.682 42.989 42.059 0.414 0.000 1.177 185 L HN 0.197 nan 8.230 nan 0.000 0.429 186 V N 5.346 125.493 119.914 0.389 0.000 2.588 186 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 186 V C -0.212 175.980 176.094 0.162 0.000 1.042 186 V CA -0.953 61.502 62.300 0.258 0.000 0.877 186 V CB 1.722 33.646 31.823 0.168 0.000 0.996 186 V HN 0.720 nan 8.190 nan 0.000 0.425 187 K N 3.777 124.167 120.400 -0.018 0.000 2.227 187 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 187 K C -0.338 176.034 176.600 -0.380 0.000 1.041 187 K CA -0.408 55.612 56.287 -0.444 0.000 0.905 187 K CB 0.782 33.124 32.500 -0.265 0.000 1.068 187 K HN 0.710 nan 8.250 nan 0.000 0.470 188 N N 0.580 118.999 118.700 -0.468 0.000 2.491 188 N HA 0.206 4.946 4.740 -0.000 0.000 0.279 188 N C -0.624 174.569 175.510 -0.528 0.000 1.236 188 N CA -0.361 52.325 53.050 -0.606 0.000 0.982 188 N CB 1.474 39.386 38.487 -0.957 0.000 1.194 188 N HN 0.584 nan 8.380 nan 0.000 0.582 189 S N -0.483 114.832 115.700 -0.640 0.000 2.668 189 S HA 0.279 4.749 4.470 -0.000 0.000 0.244 189 S C -0.517 173.921 174.600 -0.271 0.000 1.140 189 S CA -0.665 57.233 58.200 -0.503 0.000 1.134 189 S CB -0.481 62.343 63.200 -0.626 0.000 0.954 189 S HN 0.519 nan 8.310 nan 0.000 0.490 190 W N 2.176 123.264 121.300 -0.353 0.000 2.926 190 W HA 0.626 5.286 4.660 -0.000 0.000 0.419 190 W C 1.051 177.495 176.519 -0.126 0.000 0.993 190 W CA -0.554 56.608 57.345 -0.304 0.000 2.025 190 W CB -0.264 28.904 29.460 -0.487 0.000 1.152 190 W HN 0.743 nan 8.180 nan 0.000 0.659 191 G N 1.923 110.761 108.800 0.065 0.000 2.758 191 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 191 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 191 G C -1.299 173.680 174.900 0.132 0.000 1.389 191 G CA -0.492 44.656 45.100 0.079 0.000 0.845 191 G HN -0.105 nan 8.290 nan 0.000 0.572 192 P HA 0.052 nan 4.420 nan 0.000 0.237 192 P C 0.947 178.328 177.300 0.136 0.000 1.178 192 P CA 1.163 64.340 63.100 0.128 0.000 0.766 192 P CB 0.256 32.017 31.700 0.103 0.000 0.876 193 E N -1.043 119.243 120.200 0.142 0.000 2.216 193 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 193 E C 0.547 177.240 176.600 0.155 0.000 0.988 193 E CA 0.252 56.724 56.400 0.121 0.000 0.834 193 E CB -0.623 29.140 29.700 0.106 0.000 0.772 193 E HN 0.322 nan 8.360 nan 0.000 0.479 194 W N 1.686 123.026 121.300 0.066 0.000 2.170 194 W HA 0.347 5.007 4.660 -0.000 0.000 0.336 194 W C 1.413 177.980 176.519 0.080 0.000 1.283 194 W CA 1.190 58.587 57.345 0.086 0.000 1.224 194 W CB 0.274 29.826 29.460 0.153 0.000 1.132 194 W HN 0.302 nan 8.180 nan 0.000 0.571 195 G N 2.150 110.266 108.800 -1.141 0.000 2.652 195 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.318 195 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.318 195 G C 0.024 174.728 174.900 -0.327 0.000 1.295 195 G CA 0.463 44.986 45.100 -0.963 0.000 0.999 195 G HN 1.163 nan 8.290 nan 0.000 0.548 196 S N 1.092 116.741 115.700 -0.086 0.000 2.695 196 S HA 0.453 4.923 4.470 -0.000 0.000 0.275 196 S C 0.683 175.366 174.600 0.138 0.000 1.203 196 S CA 0.809 59.016 58.200 0.012 0.000 1.061 196 S CB -1.392 61.834 63.200 0.045 0.000 1.152 196 S HN 1.060 nan 8.310 nan 0.000 0.495 197 N N 2.901 121.666 118.700 0.108 0.000 2.747 197 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 197 N C 0.699 176.369 175.510 0.266 0.000 1.107 197 N CA 0.675 53.826 53.050 0.169 0.000 0.707 197 N CB -1.322 37.261 38.487 0.161 0.000 1.054 197 N HN 0.975 nan 8.380 nan 0.000 0.555 198 G N -2.653 106.289 108.800 0.236 0.000 2.175 198 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.244 198 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.244 198 G C -0.163 174.792 174.900 0.091 0.000 0.982 198 G CA 0.382 45.616 45.100 0.224 0.000 0.641 198 G HN 0.462 nan 8.290 nan 0.000 0.527 199 Y N -1.088 119.337 120.300 0.209 0.000 2.528 199 Y HA 0.721 5.271 4.550 -0.000 0.000 0.335 199 Y C 0.355 176.360 175.900 0.175 0.000 1.093 199 Y CA -0.544 57.671 58.100 0.190 0.000 1.134 199 Y CB 2.357 40.885 38.460 0.113 0.000 1.253 199 Y HN 0.389 nan 8.280 nan 0.000 0.478 200 V N 2.069 122.145 119.914 0.270 0.000 2.925 200 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 200 V C -1.609 174.561 176.094 0.126 0.000 1.104 200 V CA -1.127 61.170 62.300 -0.004 0.000 0.954 200 V CB 2.033 33.672 31.823 -0.307 0.000 1.022 200 V HN 0.745 nan 8.190 nan 0.000 0.427 201 K N 6.424 126.882 120.400 0.096 0.000 2.240 201 K HA 0.641 4.961 4.320 -0.000 0.000 0.271 201 K C -0.922 175.861 176.600 0.304 0.000 1.018 201 K CA -0.232 56.150 56.287 0.158 0.000 0.874 201 K CB 1.682 34.061 32.500 -0.202 0.000 1.098 201 K HN 0.606 nan 8.250 nan 0.000 0.458 202 I N 2.518 123.358 120.570 0.451 0.000 2.404 202 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 202 I C 0.277 176.726 176.117 0.553 0.000 0.992 202 I CA -1.042 60.579 61.300 0.537 0.000 1.149 202 I CB 1.824 40.134 38.000 0.516 0.000 1.315 202 I HN 0.689 nan 8.210 nan 0.000 0.446 203 A N 6.470 129.591 122.820 0.501 0.000 2.583 203 A HA -0.031 4.289 4.320 -0.000 0.000 0.249 203 A C 0.075 177.866 177.584 0.345 0.000 1.035 203 A CA 0.636 52.893 52.037 0.366 0.000 0.777 203 A CB -0.125 19.070 19.000 0.325 0.000 0.942 203 A HN 0.762 nan 8.150 nan 0.000 0.516 204 K N 2.160 122.625 120.400 0.109 0.000 2.156 204 K HA 0.375 4.695 4.320 -0.000 0.000 0.254 204 K C -0.551 176.014 176.600 -0.060 0.000 0.950 204 K CA -0.443 55.757 56.287 -0.145 0.000 0.849 204 K CB 0.687 32.739 32.500 -0.745 0.000 1.100 204 K HN 0.716 nan 8.250 nan 0.000 0.434 205 D N 2.332 122.742 120.400 0.017 0.000 2.870 205 D HA -0.147 4.493 4.640 -0.000 0.000 0.228 205 D C -0.876 175.462 176.300 0.063 0.000 1.147 205 D CA 1.004 55.020 54.000 0.027 0.000 0.757 205 D CB -0.514 40.245 40.800 -0.069 0.000 1.091 205 D HN 0.602 nan 8.370 nan 0.000 0.429 206 K N 0.599 121.082 120.400 0.139 0.000 3.082 206 K HA 0.165 4.485 4.320 -0.000 0.000 0.203 206 K C 0.497 177.215 176.600 0.196 0.000 1.177 206 K CA -0.311 56.063 56.287 0.146 0.000 1.041 206 K CB 0.109 32.703 32.500 0.157 0.000 1.312 206 K HN 0.177 nan 8.250 nan 0.000 0.526 207 N N 2.581 121.375 118.700 0.156 0.000 2.740 207 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 207 N C -0.783 174.832 175.510 0.175 0.000 1.062 207 N CA 0.428 53.565 53.050 0.146 0.000 0.704 207 N CB -0.604 37.959 38.487 0.127 0.000 0.968 207 N HN 0.598 nan 8.380 nan 0.000 0.547 208 N N 0.159 118.988 118.700 0.216 0.000 2.771 208 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 208 N C -0.627 175.008 175.510 0.208 0.000 1.069 208 N CA 1.153 54.326 53.050 0.205 0.000 0.688 208 N CB -1.642 36.918 38.487 0.122 0.000 0.928 208 N HN 0.619 nan 8.380 nan 0.000 0.551 209 H N 0.538 119.705 119.070 0.160 0.000 3.125 209 H HA 0.137 4.693 4.556 -0.000 0.000 0.310 209 H C 1.255 176.623 175.328 0.068 0.000 0.980 209 H CA 1.571 57.682 56.048 0.107 0.000 1.422 209 H CB 0.020 29.884 29.762 0.170 0.000 1.432 209 H HN 0.466 nan 8.280 nan 0.000 0.577 210 c N 2.764 121.114 118.600 -0.417 0.000 4.320 210 c HA -0.176 4.393 4.570 -0.000 0.000 0.281 210 c C 1.732 175.740 174.090 -0.137 0.000 1.432 210 c CA 1.100 57.255 56.329 -0.290 0.000 1.884 210 c CB -2.306 40.035 42.510 -0.281 0.000 1.378 210 c HN 1.443 nan 8.230 nan 0.000 0.771 211 G N 0.195 108.952 108.800 -0.070 0.000 2.179 211 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 211 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 211 G C 0.452 175.308 174.900 -0.075 0.000 1.010 211 G CA 0.780 45.852 45.100 -0.047 0.000 0.736 211 G HN 1.560 nan 8.290 nan 0.000 0.513 212 I N -2.494 118.018 120.570 -0.098 0.000 2.423 212 I HA 0.215 4.385 4.170 -0.000 0.000 0.254 212 I C 2.364 178.342 176.117 -0.232 0.000 1.151 212 I CA 2.383 63.563 61.300 -0.201 0.000 1.421 212 I CB -0.403 37.402 38.000 -0.325 0.000 1.079 212 I HN 0.389 nan 8.210 nan 0.000 0.431 213 A N 0.076 122.807 122.820 -0.147 0.000 2.308 213 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 213 A C 2.174 179.736 177.584 -0.038 0.000 1.216 213 A CA 0.699 52.673 52.037 -0.107 0.000 0.864 213 A CB -0.895 18.088 19.000 -0.029 0.000 0.902 213 A HN 0.515 nan 8.150 nan 0.000 0.499 214 T N -1.648 112.887 114.554 -0.031 0.000 2.951 214 T HA 0.210 4.560 4.350 -0.000 0.000 0.268 214 T C 0.902 175.605 174.700 0.005 0.000 1.073 214 T CA 1.719 63.816 62.100 -0.005 0.000 1.134 214 T CB -0.195 68.674 68.868 0.002 0.000 0.884 214 T HN 0.763 nan 8.240 nan 0.000 0.479 215 A N 0.291 123.110 122.820 -0.001 0.000 3.106 215 A HA 0.795 5.115 4.320 -0.000 0.000 0.227 215 A C 0.306 177.906 177.584 0.027 0.000 0.920 215 A CA -0.115 51.937 52.037 0.024 0.000 1.088 215 A CB -0.083 18.941 19.000 0.040 0.000 1.233 215 A HN 0.642 nan 8.150 nan 0.000 0.503 216 A N 0.843 123.678 122.820 0.024 0.000 2.322 216 A HA 0.840 5.159 4.320 -0.000 0.000 0.269 216 A C 0.533 178.184 177.584 0.111 0.000 1.094 216 A CA 0.441 52.507 52.037 0.048 0.000 0.807 216 A CB 0.284 19.298 19.000 0.023 0.000 1.047 216 A HN 1.873 nan 8.150 nan 0.000 0.487 217 S N -0.172 115.634 115.700 0.176 0.000 2.578 217 S HA 0.689 5.158 4.470 -0.000 0.000 0.272 217 S C -1.105 173.677 174.600 0.303 0.000 1.145 217 S CA -0.539 57.786 58.200 0.210 0.000 0.835 217 S CB 0.684 64.016 63.200 0.220 0.000 1.104 217 S HN 1.822 nan 8.310 nan 0.000 0.458 218 Y N -1.325 119.028 120.300 0.087 0.000 2.534 218 Y HA 0.889 5.439 4.550 -0.000 0.000 0.345 218 Y C -3.328 172.332 175.900 -0.400 0.000 1.031 218 Y CA -2.527 55.466 58.100 -0.178 0.000 1.022 218 Y CB 1.309 39.714 38.460 -0.093 0.000 1.292 218 Y HN 0.584 nan 8.280 nan 0.000 0.459 219 P HA 0.213 nan 4.420 nan 0.000 0.276 219 P C -1.136 176.096 177.300 -0.114 0.000 1.244 219 P CA -0.335 62.425 63.100 -0.567 0.000 0.801 219 P CB 1.133 32.370 31.700 -0.772 0.000 1.006 220 N N 0.287 118.950 118.700 -0.063 0.000 2.400 220 N HA 0.387 5.127 4.740 -0.000 0.000 0.288 220 N C -0.068 175.434 175.510 -0.014 0.000 1.024 220 N CA -0.470 52.577 53.050 -0.006 0.000 0.894 220 N CB 1.443 39.911 38.487 -0.031 0.000 1.173 220 N HN 0.252 nan 8.380 nan 0.000 0.487 221 V N 0.000 119.910 119.914 -0.006 0.000 2.409 221 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 221 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 221 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556