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 3lbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 A N 0.916 123.727 122.820 -0.015 0.000 2.549 2 A HA 0.764 5.084 4.320 -0.000 0.000 0.297 2 A C -1.140 176.419 177.584 -0.041 0.000 1.061 2 A CA -0.559 51.465 52.037 -0.021 0.000 0.690 2 A CB 1.179 20.169 19.000 -0.017 0.000 1.287 2 A HN 0.729 nan 8.150 nan 0.000 0.402 3 V N 3.728 123.608 119.914 -0.057 0.000 2.479 3 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 3 V C 0.821 176.862 176.094 -0.088 0.000 1.031 3 V CA 0.247 62.481 62.300 -0.110 0.000 1.038 3 V CB 0.768 32.487 31.823 -0.174 0.000 0.981 3 V HN 0.926 nan 8.190 nan 0.000 0.478 4 K N 3.455 123.802 120.400 -0.087 0.000 2.308 4 K HA 0.429 4.749 4.320 -0.000 0.000 0.197 4 K C 0.447 177.007 176.600 -0.067 0.000 1.049 4 K CA 0.808 57.058 56.287 -0.062 0.000 0.991 4 K CB 0.728 33.198 32.500 -0.049 0.000 0.836 4 K HN 0.725 nan 8.250 nan 0.000 0.500 5 A N 0.279 123.038 122.820 -0.102 0.000 2.589 5 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 5 A C -1.692 175.796 177.584 -0.159 0.000 1.062 5 A CA -0.292 51.688 52.037 -0.094 0.000 0.686 5 A CB 1.746 20.706 19.000 -0.066 0.000 1.282 5 A HN 0.067 nan 8.150 nan 0.000 0.404 6 A N 1.389 124.133 122.820 -0.126 0.000 2.566 6 A HA 0.903 5.223 4.320 -0.000 0.000 0.297 6 A C -0.670 176.930 177.584 0.028 0.000 1.059 6 A CA -0.293 51.645 52.037 -0.164 0.000 0.691 6 A CB 1.280 20.015 19.000 -0.443 0.000 1.282 6 A HN 1.898 nan 8.150 nan 0.000 0.401 7 R N 0.382 120.953 120.500 0.119 0.000 2.680 7 R HA 0.822 5.162 4.340 -0.000 0.000 0.269 7 R C -1.527 174.937 176.300 0.274 0.000 1.026 7 R CA -0.775 55.431 56.100 0.176 0.000 0.889 7 R CB 1.332 31.671 30.300 0.064 0.000 1.241 7 R HN 1.563 nan 8.270 nan 0.000 0.463 8 Y N -1.081 119.236 120.300 0.027 0.000 2.656 8 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 8 Y C -0.637 175.225 175.900 -0.063 0.000 1.179 8 Y CA -0.185 57.916 58.100 0.001 0.000 1.050 8 Y CB 1.409 39.878 38.460 0.014 0.000 1.308 8 Y HN 1.124 nan 8.280 nan 0.000 0.456 9 G N 1.695 110.246 108.800 -0.416 0.000 2.399 9 G HA2 0.395 4.355 3.960 -0.000 0.000 0.256 9 G HA3 0.395 4.355 3.960 -0.000 0.000 0.256 9 G C -2.176 172.603 174.900 -0.201 0.000 1.236 9 G CA -1.040 43.757 45.100 -0.505 0.000 0.914 9 G HN 0.625 nan 8.290 nan 0.000 0.482 10 K N 0.509 120.797 120.400 -0.187 0.000 2.345 10 K HA 0.642 4.962 4.320 -0.000 0.000 0.255 10 K C -1.509 175.044 176.600 -0.078 0.000 0.934 10 K CA -0.645 55.585 56.287 -0.096 0.000 0.801 10 K CB 1.832 34.285 32.500 -0.078 0.000 1.137 10 K HN 0.509 nan 8.250 nan 0.000 0.424 11 D N 1.687 122.061 120.400 -0.043 0.000 2.340 11 D HA 0.396 5.036 4.640 -0.000 0.000 0.243 11 D C -0.547 175.749 176.300 -0.007 0.000 0.988 11 D CA 0.149 54.132 54.000 -0.028 0.000 0.959 11 D CB 0.775 41.563 40.800 -0.020 0.000 1.226 11 D HN 0.645 nan 8.370 nan 0.000 0.509 12 N N 0.504 119.206 118.700 0.005 0.000 2.740 12 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 12 N C -0.917 174.616 175.510 0.038 0.000 1.062 12 N CA 0.318 53.384 53.050 0.027 0.000 0.704 12 N CB -1.270 37.233 38.487 0.027 0.000 0.968 12 N HN 0.124 nan 8.380 nan 0.000 0.547 13 V N 1.524 121.452 119.914 0.024 0.000 2.353 13 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 13 V C 1.162 177.299 176.094 0.073 0.000 1.049 13 V CA -0.315 61.998 62.300 0.022 0.000 0.896 13 V CB 0.760 32.538 31.823 -0.076 0.000 1.025 13 V HN 0.083 nan 8.190 nan 0.000 0.475 14 R N 3.649 124.233 120.500 0.140 0.000 2.389 14 R HA 0.580 4.920 4.340 -0.000 0.000 0.295 14 R C -0.968 175.496 176.300 0.274 0.000 1.075 14 R CA -0.308 55.904 56.100 0.186 0.000 1.005 14 R CB 1.244 31.639 30.300 0.158 0.000 0.987 14 R HN 0.498 nan 8.270 nan 0.000 0.452 15 V N 4.060 124.132 119.914 0.263 0.000 2.623 15 V HA 0.224 4.344 4.120 -0.000 0.000 0.304 15 V C -1.241 175.027 176.094 0.291 0.000 1.054 15 V CA -1.000 61.490 62.300 0.317 0.000 0.882 15 V CB 1.535 33.477 31.823 0.198 0.000 1.002 15 V HN 0.651 nan 8.190 nan 0.000 0.424 16 Y N 4.319 124.701 120.300 0.137 0.000 2.409 16 Y HA 0.760 5.310 4.550 -0.000 0.000 0.339 16 Y C -0.360 175.577 175.900 0.063 0.000 1.033 16 Y CA -0.774 57.384 58.100 0.098 0.000 1.094 16 Y CB 1.675 40.170 38.460 0.060 0.000 1.210 16 Y HN 0.653 nan 8.280 nan 0.000 0.456 17 K N 5.226 125.442 120.400 -0.306 0.000 2.464 17 K HA 0.678 4.998 4.320 -0.000 0.000 0.253 17 K C -2.250 174.057 176.600 -0.488 0.000 0.933 17 K CA -0.951 55.190 56.287 -0.245 0.000 0.801 17 K CB 2.242 34.687 32.500 -0.092 0.000 1.271 17 K HN 0.616 nan 8.250 nan 0.000 0.430 18 V N 3.955 123.699 119.914 -0.284 0.000 2.581 18 V HA 0.390 4.510 4.120 -0.000 0.000 0.303 18 V C -1.108 175.004 176.094 0.029 0.000 1.041 18 V CA -0.440 61.747 62.300 -0.188 0.000 0.907 18 V CB 1.530 33.308 31.823 -0.076 0.000 0.994 18 V HN 0.885 nan 8.190 nan 0.000 0.442 19 H N 6.133 125.194 119.070 -0.014 0.000 2.466 19 H HA 0.522 5.078 4.556 -0.000 0.000 0.338 19 H C -1.052 174.293 175.328 0.029 0.000 1.091 19 H CA -0.763 55.308 56.048 0.039 0.000 1.207 19 H CB 1.529 31.357 29.762 0.110 0.000 1.466 19 H HN 0.653 nan 8.280 nan 0.000 0.493 20 K N 4.025 124.077 120.400 -0.579 0.000 2.358 20 K HA 0.116 4.436 4.320 -0.000 0.000 0.260 20 K C -0.940 175.383 176.600 -0.461 0.000 0.956 20 K CA -0.903 55.170 56.287 -0.356 0.000 0.834 20 K CB 1.873 34.272 32.500 -0.170 0.000 1.102 20 K HN 0.495 nan 8.250 nan 0.000 0.431 21 D N 2.961 123.239 120.400 -0.204 0.000 2.396 21 D HA 0.023 4.663 4.640 -0.000 0.000 0.225 21 D C 0.060 176.337 176.300 -0.038 0.000 1.121 21 D CA -0.094 53.867 54.000 -0.066 0.000 0.853 21 D CB 1.296 42.147 40.800 0.085 0.000 1.043 21 D HN 0.531 nan 8.370 nan 0.000 0.500 22 E N 3.133 123.306 120.200 -0.045 0.000 2.437 22 E HA 0.009 4.359 4.350 -0.000 0.000 0.189 22 E C 1.348 177.942 176.600 -0.011 0.000 1.054 22 E CA 0.272 56.655 56.400 -0.028 0.000 0.874 22 E CB 0.279 29.958 29.700 -0.035 0.000 1.011 22 E HN 0.343 nan 8.360 nan 0.000 0.474 23 K N -0.889 119.511 120.400 0.000 0.000 2.067 23 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 23 K C 1.841 178.446 176.600 0.008 0.000 1.048 23 K CA 1.729 58.020 56.287 0.006 0.000 0.954 23 K CB -0.145 32.364 32.500 0.014 0.000 0.737 23 K HN 0.182 nan 8.250 nan 0.000 0.444 24 T N -3.638 110.924 114.554 0.015 0.000 3.057 24 T HA 0.221 4.570 4.350 -0.000 0.000 0.254 24 T C 1.392 176.096 174.700 0.006 0.000 1.094 24 T CA 0.415 62.523 62.100 0.012 0.000 1.088 24 T CB 0.202 69.084 68.868 0.024 0.000 0.934 24 T HN 0.400 nan 8.240 nan 0.000 0.497 25 G N 0.851 109.655 108.800 0.008 0.000 2.148 25 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 25 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 25 G C 0.037 174.955 174.900 0.031 0.000 0.981 25 G CA 0.045 45.152 45.100 0.011 0.000 0.670 25 G HN 0.709 nan 8.290 nan 0.000 0.528 26 V N 1.238 121.174 119.914 0.035 0.000 2.465 26 V HA 0.482 4.602 4.120 -0.000 0.000 0.279 26 V C 0.532 176.687 176.094 0.103 0.000 1.045 26 V CA -0.165 62.171 62.300 0.061 0.000 0.938 26 V CB 1.553 33.413 31.823 0.061 0.000 0.986 26 V HN 0.457 nan 8.190 nan 0.000 0.467 27 Q N 2.352 122.247 119.800 0.158 0.000 2.306 27 Q HA 0.651 4.991 4.340 -0.000 0.000 0.265 27 Q C -0.880 175.291 176.000 0.285 0.000 1.022 27 Q CA -0.642 55.273 55.803 0.187 0.000 0.853 27 Q CB 2.417 31.271 28.738 0.194 0.000 1.327 27 Q HN 0.717 nan 8.270 nan 0.000 0.449 28 T N 0.987 115.629 114.554 0.146 0.000 2.881 28 T HA 0.495 4.845 4.350 -0.000 0.000 0.290 28 T C -0.705 173.701 174.700 -0.490 0.000 1.000 28 T CA -0.688 61.376 62.100 -0.059 0.000 0.978 28 T CB 1.404 70.239 68.868 -0.055 0.000 0.997 28 T HN 0.466 nan 8.240 nan 0.000 0.443 29 V N 1.001 120.338 119.914 -0.962 0.000 2.815 29 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 29 V C -1.818 173.641 176.094 -1.058 0.000 1.064 29 V CA -0.994 60.688 62.300 -1.030 0.000 0.952 29 V CB 1.346 32.525 31.823 -1.075 0.000 1.020 29 V HN 0.824 nan 8.190 nan 0.000 0.439 30 Y N 1.100 121.164 120.300 -0.393 0.000 2.406 30 Y HA 0.773 5.323 4.550 -0.000 0.000 0.340 30 Y C -0.063 175.785 175.900 -0.086 0.000 0.975 30 Y CA -0.582 57.405 58.100 -0.189 0.000 1.056 30 Y CB 2.124 40.451 38.460 -0.221 0.000 1.210 30 Y HN 0.895 nan 8.280 nan 0.000 0.448 31 E N 4.992 125.344 120.200 0.253 0.000 2.292 31 E HA 0.710 5.060 4.350 -0.000 0.000 0.272 31 E C -1.318 175.435 176.600 0.255 0.000 0.881 31 E CA -0.847 55.748 56.400 0.325 0.000 0.754 31 E CB 1.649 31.690 29.700 0.568 0.000 1.201 31 E HN 0.756 nan 8.360 nan 0.000 0.425 32 M N 0.668 120.409 119.600 0.235 0.000 2.716 32 M HA 0.632 5.112 4.480 -0.000 0.000 0.278 32 M C -1.384 175.034 176.300 0.195 0.000 1.281 32 M CA -0.741 54.611 55.300 0.087 0.000 0.814 32 M CB 2.375 34.956 32.600 -0.031 0.000 1.719 32 M HN 0.241 nan 8.290 nan 0.000 0.457 33 T N 1.444 116.051 114.554 0.088 0.000 2.840 33 T HA 0.645 4.995 4.350 -0.000 0.000 0.287 33 T C -0.850 173.872 174.700 0.037 0.000 0.991 33 T CA -0.538 61.638 62.100 0.126 0.000 0.964 33 T CB 1.756 70.740 68.868 0.193 0.000 0.954 33 T HN 0.498 nan 8.240 nan 0.000 0.438 34 V N 2.348 122.284 119.914 0.037 0.000 2.513 34 V HA 0.656 4.776 4.120 -0.000 0.000 0.299 34 V C -0.039 176.050 176.094 -0.008 0.000 1.035 34 V CA -0.853 61.458 62.300 0.018 0.000 0.889 34 V CB 1.700 33.547 31.823 0.041 0.000 0.988 34 V HN 1.100 nan 8.190 nan 0.000 0.440 35 C N 5.220 124.507 119.300 -0.022 0.000 2.498 35 C HA 0.883 5.343 4.460 -0.000 0.000 0.316 35 C C -0.754 174.195 174.990 -0.069 0.000 1.209 35 C CA -0.174 58.816 59.018 -0.047 0.000 1.518 35 C CB 0.981 28.696 27.740 -0.041 0.000 2.147 35 C HN 0.721 nan 8.230 nan 0.000 0.483 36 V N 6.835 126.678 119.914 -0.119 0.000 2.525 36 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 36 V C -0.516 175.419 176.094 -0.265 0.000 1.034 36 V CA -0.294 61.890 62.300 -0.194 0.000 0.863 36 V CB 1.532 33.195 31.823 -0.266 0.000 0.999 36 V HN 0.823 nan 8.190 nan 0.000 0.423 37 L N 5.855 126.954 121.223 -0.207 0.000 2.362 37 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 37 L C -0.759 175.991 176.870 -0.199 0.000 0.998 37 L CA -0.509 54.202 54.840 -0.214 0.000 0.820 37 L CB 1.981 43.992 42.059 -0.081 0.000 1.270 37 L HN 0.397 nan 8.230 nan 0.000 0.415 38 L N 2.468 123.480 121.223 -0.351 0.000 2.331 38 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 38 L C -0.341 176.511 176.870 -0.029 0.000 1.022 38 L CA -0.645 54.037 54.840 -0.262 0.000 0.812 38 L CB 2.069 43.859 42.059 -0.448 0.000 1.257 38 L HN 0.608 nan 8.230 nan 0.000 0.435 39 E N 0.242 120.446 120.200 0.006 0.000 2.312 39 E HA 0.791 5.141 4.350 -0.000 0.000 0.267 39 E C -0.395 176.196 176.600 -0.014 0.000 0.894 39 E CA -0.645 55.796 56.400 0.067 0.000 0.773 39 E CB 2.836 32.611 29.700 0.125 0.000 1.241 39 E HN 0.779 nan 8.360 nan 0.000 0.432 40 G N 0.872 109.678 108.800 0.009 0.000 2.452 40 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.224 40 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.224 40 G C -1.342 173.562 174.900 0.008 0.000 1.208 40 G CA -0.880 44.147 45.100 -0.121 0.000 0.946 40 G HN 0.433 nan 8.290 nan 0.000 0.481 41 E N 1.230 121.415 120.200 -0.024 0.000 1.892 41 E HA 0.329 4.678 4.350 -0.000 0.000 0.271 41 E C 0.787 177.482 176.600 0.157 0.000 1.146 41 E CA 0.046 56.517 56.400 0.117 0.000 1.096 41 E CB -0.132 29.666 29.700 0.163 0.000 1.155 41 E HN 0.513 nan 8.360 nan 0.000 0.458 42 I N -1.390 119.259 120.570 0.132 0.000 4.338 42 I HA 0.090 4.260 4.170 -0.000 0.000 0.329 42 I C 1.521 177.747 176.117 0.182 0.000 1.378 42 I CA -0.377 61.009 61.300 0.144 0.000 1.170 42 I CB 0.310 38.399 38.000 0.149 0.000 1.206 42 I HN 0.048 nan 8.210 nan 0.000 0.432 43 E N 1.963 122.248 120.200 0.142 0.000 2.204 43 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 43 E C 1.697 178.405 176.600 0.179 0.000 0.990 43 E CA 1.940 58.433 56.400 0.154 0.000 0.821 43 E CB -0.861 28.863 29.700 0.041 0.000 0.750 43 E HN 0.672 nan 8.360 nan 0.000 0.477 44 T N 0.029 114.641 114.554 0.097 0.000 3.007 44 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 44 T C 2.126 176.840 174.700 0.023 0.000 1.107 44 T CA 1.260 63.392 62.100 0.052 0.000 1.118 44 T CB -0.373 68.505 68.868 0.016 0.000 0.889 44 T HN 0.286 nan 8.240 nan 0.000 0.506 45 S N 0.518 116.219 115.700 0.002 0.000 2.423 45 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 45 S C 1.699 176.184 174.600 -0.191 0.000 1.014 45 S CA 0.386 58.496 58.200 -0.150 0.000 0.965 45 S CB -0.854 62.159 63.200 -0.311 0.000 0.785 45 S HN 0.626 nan 8.310 nan 0.000 0.495 46 Y N 2.651 122.911 120.300 -0.068 0.000 2.314 46 Y HA 0.076 4.626 4.550 -0.000 0.000 0.294 46 Y C 3.171 179.050 175.900 -0.036 0.000 1.119 46 Y CA 1.207 59.276 58.100 -0.051 0.000 1.179 46 Y CB -0.729 37.707 38.460 -0.040 0.000 1.025 46 Y HN 0.531 nan 8.280 nan 0.000 0.541 47 T N -3.607 111.029 114.554 0.137 0.000 3.037 47 T HA 0.120 4.469 4.350 -0.000 0.000 0.251 47 T C 1.150 175.869 174.700 0.031 0.000 1.079 47 T CA 0.380 62.522 62.100 0.071 0.000 1.067 47 T CB 0.166 69.067 68.868 0.055 0.000 0.948 47 T HN -0.040 nan 8.240 nan 0.000 0.496 48 K N 0.684 121.093 120.400 0.016 0.000 2.533 48 K HA 0.623 4.943 4.320 -0.000 0.000 0.202 48 K C 0.785 177.372 176.600 -0.021 0.000 1.096 48 K CA 0.348 56.634 56.287 -0.002 0.000 1.056 48 K CB 0.822 33.321 32.500 -0.002 0.000 0.890 48 K HN 0.371 nan 8.250 nan 0.000 0.552 49 A N 2.114 124.913 122.820 -0.035 0.000 2.832 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.280 49 A C -0.051 177.495 177.584 -0.063 0.000 1.464 49 A CA 1.282 53.285 52.037 -0.057 0.000 0.804 49 A CB -2.013 16.961 19.000 -0.043 0.000 1.020 49 A HN 0.373 nan 8.150 nan 0.000 0.563 50 D N -0.083 120.278 120.400 -0.064 0.000 2.468 50 D HA 0.389 5.029 4.640 -0.000 0.000 0.218 50 D C 0.854 177.097 176.300 -0.094 0.000 1.155 50 D CA -0.412 53.549 54.000 -0.065 0.000 0.924 50 D CB 0.009 40.780 40.800 -0.048 0.000 1.029 50 D HN 0.237 nan 8.370 nan 0.000 0.515 51 N N 1.313 119.956 118.700 -0.096 0.000 2.521 51 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 51 N C 1.674 177.124 175.510 -0.101 0.000 1.146 51 N CA 0.379 53.360 53.050 -0.115 0.000 0.893 51 N CB 0.104 38.531 38.487 -0.099 0.000 0.975 51 N HN 0.503 nan 8.380 nan 0.000 0.451 52 S N -0.044 115.603 115.700 -0.088 0.000 2.419 52 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 52 S C 1.886 176.406 174.600 -0.133 0.000 1.019 52 S CA 1.259 59.404 58.200 -0.091 0.000 0.982 52 S CB -0.628 62.521 63.200 -0.084 0.000 0.789 52 S HN 0.182 nan 8.310 nan 0.000 0.490 53 V N -1.211 118.619 119.914 -0.140 0.000 3.541 53 V HA 0.450 4.570 4.120 -0.000 0.000 0.267 53 V C 0.697 176.804 176.094 0.021 0.000 1.213 53 V CA -0.191 62.020 62.300 -0.149 0.000 1.149 53 V CB -0.964 30.814 31.823 -0.075 0.000 0.822 53 V HN 0.489 nan 8.190 nan 0.000 0.462 54 I N 1.635 122.152 120.570 -0.089 0.000 2.325 54 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 54 I C -0.208 175.902 176.117 -0.013 0.000 1.019 54 I CA -0.559 60.666 61.300 -0.124 0.000 1.302 54 I CB 1.576 39.419 38.000 -0.261 0.000 1.401 54 I HN -0.071 nan 8.210 nan 0.000 0.485 55 V N 7.119 127.070 119.914 0.062 0.000 2.415 55 V HA 0.193 4.312 4.120 -0.000 0.000 0.267 55 V C 0.972 177.141 176.094 0.125 0.000 1.042 55 V CA -0.497 61.801 62.300 -0.003 0.000 1.000 55 V CB 0.587 32.277 31.823 -0.222 0.000 1.015 55 V HN 0.866 nan 8.190 nan 0.000 0.478 56 A N 4.355 127.225 122.820 0.083 0.000 2.520 56 A HA 0.279 4.598 4.320 -0.000 0.000 0.235 56 A C 1.698 179.344 177.584 0.104 0.000 1.065 56 A CA 0.476 52.569 52.037 0.094 0.000 0.764 56 A CB 0.163 19.197 19.000 0.057 0.000 1.002 56 A HN 1.080 nan 8.150 nan 0.000 0.502 57 T N -0.879 113.740 114.554 0.107 0.000 2.881 57 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 57 T C 1.207 175.930 174.700 0.038 0.000 1.068 57 T CA 1.921 64.048 62.100 0.046 0.000 1.131 57 T CB -0.426 68.467 68.868 0.041 0.000 0.871 57 T HN 0.727 nan 8.240 nan 0.000 0.479 58 D N 1.203 121.637 120.400 0.056 0.000 2.178 58 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 58 D C 2.160 178.510 176.300 0.084 0.000 0.980 58 D CA 1.189 55.228 54.000 0.065 0.000 0.842 58 D CB -0.235 40.602 40.800 0.062 0.000 0.948 58 D HN 0.442 nan 8.370 nan 0.000 0.472 59 S N -0.531 115.225 115.700 0.093 0.000 2.406 59 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 59 S C 2.037 176.740 174.600 0.170 0.000 1.020 59 S CA 0.383 58.660 58.200 0.129 0.000 0.965 59 S CB -0.180 63.106 63.200 0.142 0.000 0.798 59 S HN 0.351 nan 8.310 nan 0.000 0.488 60 I N 1.790 122.444 120.570 0.140 0.000 2.208 60 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 60 I C 2.589 178.776 176.117 0.116 0.000 1.097 60 I CA 1.256 62.654 61.300 0.164 0.000 1.363 60 I CB -0.311 37.639 38.000 -0.083 0.000 1.051 60 I HN 0.260 nan 8.210 nan 0.000 0.413 61 K N 1.157 121.582 120.400 0.042 0.000 2.032 61 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 61 K C 1.949 178.551 176.600 0.004 0.000 1.048 61 K CA 1.798 58.071 56.287 -0.024 0.000 0.927 61 K CB -0.104 32.413 32.500 0.028 0.000 0.712 61 K HN 0.266 nan 8.250 nan 0.000 0.441 62 N N 0.428 119.199 118.700 0.118 0.000 2.094 62 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 62 N C 1.724 177.303 175.510 0.116 0.000 1.023 62 N CA 1.959 55.109 53.050 0.167 0.000 0.857 62 N CB -0.856 37.713 38.487 0.137 0.000 1.013 62 N HN 0.276 nan 8.380 nan 0.000 0.426 63 T N 1.753 116.359 114.554 0.087 0.000 2.788 63 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 63 T C 2.111 176.791 174.700 -0.033 0.000 1.044 63 T CA 0.647 62.744 62.100 -0.004 0.000 1.139 63 T CB -0.180 68.704 68.868 0.027 0.000 0.867 63 T HN 0.206 nan 8.240 nan 0.000 0.454 64 I N -0.139 120.429 120.570 -0.003 0.000 2.163 64 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 64 I C 2.185 178.311 176.117 0.015 0.000 1.085 64 I CA 1.521 62.803 61.300 -0.031 0.000 1.347 64 I CB -0.407 37.494 38.000 -0.166 0.000 1.044 64 I HN 0.203 nan 8.210 nan 0.000 0.408 65 Y N 0.607 120.965 120.300 0.097 0.000 2.200 65 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 65 Y C 2.398 178.327 175.900 0.049 0.000 1.137 65 Y CA 1.103 59.247 58.100 0.073 0.000 1.163 65 Y CB -0.739 37.754 38.460 0.056 0.000 0.988 65 Y HN 0.086 nan 8.280 nan 0.000 0.518 66 I N -0.784 119.886 120.570 0.167 0.000 2.163 66 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 66 I C 2.165 178.301 176.117 0.031 0.000 1.085 66 I CA 1.849 63.187 61.300 0.064 0.000 1.347 66 I CB -0.707 37.291 38.000 -0.002 0.000 1.044 66 I HN 0.167 nan 8.210 nan 0.000 0.408 67 T N 0.731 115.288 114.554 0.004 0.000 2.788 67 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 67 T C 2.020 176.859 174.700 0.230 0.000 1.044 67 T CA 1.409 63.523 62.100 0.024 0.000 1.139 67 T CB -0.320 68.490 68.868 -0.096 0.000 0.867 67 T HN 0.492 nan 8.240 nan 0.000 0.454 68 A N 1.399 124.394 122.820 0.292 0.000 1.969 68 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 68 A C 2.182 179.800 177.584 0.057 0.000 1.169 68 A CA 1.817 53.935 52.037 0.134 0.000 0.635 68 A CB -0.425 18.600 19.000 0.040 0.000 0.810 68 A HN 0.370 nan 8.150 nan 0.000 0.445 69 K N 0.125 120.573 120.400 0.080 0.000 2.103 69 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 69 K C 1.870 178.487 176.600 0.029 0.000 1.052 69 K CA 1.777 58.092 56.287 0.046 0.000 0.945 69 K CB -0.272 32.257 32.500 0.048 0.000 0.722 69 K HN 0.578 nan 8.250 nan 0.000 0.443 70 Q N -0.177 119.642 119.800 0.031 0.000 2.425 70 Q HA 0.141 4.480 4.340 -0.000 0.000 0.204 70 Q C -0.375 175.635 176.000 0.017 0.000 0.933 70 Q CA 0.154 55.965 55.803 0.012 0.000 0.939 70 Q CB 0.413 29.145 28.738 -0.010 0.000 1.044 70 Q HN 0.260 nan 8.270 nan 0.000 0.513 71 N N 0.479 119.204 118.700 0.041 0.000 2.525 71 N HA 0.337 5.077 4.740 -0.000 0.000 0.270 71 N C -2.888 172.625 175.510 0.005 0.000 1.321 71 N CA -1.493 51.582 53.050 0.041 0.000 0.797 71 N CB 1.880 40.426 38.487 0.097 0.000 1.529 71 N HN -0.174 nan 8.380 nan 0.000 0.491 72 P HA 0.007 nan 4.420 nan 0.000 0.267 72 P C 0.811 178.009 177.300 -0.171 0.000 1.200 72 P CA -0.087 62.934 63.100 -0.131 0.000 0.772 72 P CB 0.755 32.379 31.700 -0.127 0.000 0.855 73 V N -1.258 118.398 119.914 -0.430 0.000 3.621 73 V HA 0.177 4.297 4.120 -0.000 0.000 0.285 73 V C 0.658 176.464 176.094 -0.480 0.000 1.346 73 V CA 0.551 62.442 62.300 -0.680 0.000 1.104 73 V CB -0.792 30.491 31.823 -0.900 0.000 0.913 73 V HN 0.690 nan 8.190 nan 0.000 0.432 74 T N -0.827 113.471 114.554 -0.427 0.000 2.893 74 T HA 0.696 5.046 4.350 -0.000 0.000 0.291 74 T C -2.849 171.746 174.700 -0.175 0.000 1.028 74 T CA -1.881 60.026 62.100 -0.322 0.000 0.995 74 T CB 2.240 70.858 68.868 -0.417 0.000 1.051 74 T HN 0.226 nan 8.240 nan 0.000 0.470 75 P HA 0.286 nan 4.420 nan 0.000 0.274 75 P C -2.014 175.192 177.300 -0.157 0.000 1.237 75 P CA -1.616 61.415 63.100 -0.115 0.000 0.793 75 P CB 0.569 32.261 31.700 -0.013 0.000 0.977 76 P HA -0.145 nan 4.420 nan 0.000 0.220 76 P C 1.057 178.244 177.300 -0.189 0.000 1.148 76 P CA 1.401 64.429 63.100 -0.119 0.000 0.803 76 P CB 0.193 31.818 31.700 -0.125 0.000 0.782 77 E N -0.087 119.880 120.200 -0.387 0.000 2.118 77 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 77 E C 1.995 178.271 176.600 -0.539 0.000 0.992 77 E CA 0.797 56.812 56.400 -0.642 0.000 0.804 77 E CB -1.117 27.691 29.700 -1.487 0.000 0.741 77 E HN 0.171 nan 8.360 nan 0.000 0.458 78 L N -0.375 120.588 121.223 -0.434 0.000 2.044 78 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 78 L C 2.009 178.795 176.870 -0.140 0.000 1.075 78 L CA 1.504 56.199 54.840 -0.242 0.000 0.747 78 L CB -0.572 41.408 42.059 -0.132 0.000 0.903 78 L HN 0.134 nan 8.230 nan 0.000 0.435 79 F N 0.618 120.441 119.950 -0.210 0.000 2.134 79 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 79 F C 2.174 177.894 175.800 -0.133 0.000 1.097 79 F CA 1.714 59.617 58.000 -0.162 0.000 1.264 79 F CB -0.954 37.947 39.000 -0.165 0.000 1.001 79 F HN 0.139 nan 8.300 nan 0.000 0.479 80 G N -1.081 107.587 108.800 -0.221 0.000 2.432 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 80 G C 1.779 176.535 174.900 -0.239 0.000 1.135 80 G CA 0.952 45.901 45.100 -0.252 0.000 0.767 80 G HN 0.436 nan 8.290 nan 0.000 0.550 81 S N 0.287 115.854 115.700 -0.221 0.000 2.387 81 S HA 0.035 4.505 4.470 -0.000 0.000 0.226 81 S C 2.244 176.742 174.600 -0.170 0.000 1.026 81 S CA 0.499 58.598 58.200 -0.167 0.000 0.972 81 S CB -0.129 62.972 63.200 -0.164 0.000 0.814 81 S HN 0.383 nan 8.310 nan 0.000 0.477 82 I N 0.990 121.424 120.570 -0.226 0.000 2.179 82 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 82 I C 2.287 178.257 176.117 -0.245 0.000 1.088 82 I CA 0.814 61.984 61.300 -0.216 0.000 1.357 82 I CB -0.276 37.589 38.000 -0.224 0.000 1.051 82 I HN 0.238 nan 8.210 nan 0.000 0.409 83 L N 1.098 122.086 121.223 -0.393 0.000 2.017 83 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 83 L C 2.330 179.180 176.870 -0.034 0.000 1.073 83 L CA 2.243 56.897 54.840 -0.309 0.000 0.745 83 L CB -1.233 40.543 42.059 -0.471 0.000 0.894 83 L HN 0.195 nan 8.230 nan 0.000 0.432 84 G N -2.416 106.366 108.800 -0.030 0.000 2.422 84 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 84 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 84 G C 1.442 176.374 174.900 0.053 0.000 1.140 84 G CA 1.021 46.165 45.100 0.074 0.000 0.775 84 G HN 0.417 nan 8.290 nan 0.000 0.545 85 T N 0.054 114.595 114.554 -0.022 0.000 2.746 85 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 85 T C 2.026 176.696 174.700 -0.050 0.000 1.039 85 T CA 1.595 63.675 62.100 -0.034 0.000 1.142 85 T CB -0.334 68.502 68.868 -0.052 0.000 0.866 85 T HN 0.600 nan 8.240 nan 0.000 0.444 86 H N 0.474 119.439 119.070 -0.174 0.000 2.319 86 H HA -0.101 4.454 4.556 -0.000 0.000 0.297 86 H C 1.760 176.945 175.328 -0.239 0.000 1.097 86 H CA 1.752 57.636 56.048 -0.273 0.000 1.285 86 H CB -0.543 28.948 29.762 -0.452 0.000 1.368 86 H HN 0.367 nan 8.280 nan 0.000 0.495 87 F N 0.389 120.255 119.950 -0.140 0.000 2.146 87 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 87 F C 2.530 178.270 175.800 -0.100 0.000 1.096 87 F CA 1.353 59.286 58.000 -0.110 0.000 1.275 87 F CB -0.407 38.597 39.000 0.007 0.000 1.008 87 F HN 0.355 nan 8.300 nan 0.000 0.480 88 I N -2.265 118.345 120.570 0.067 0.000 2.761 88 I HA -0.068 4.102 4.170 -0.000 0.000 0.261 88 I C 1.718 177.815 176.117 -0.033 0.000 1.198 88 I CA 1.362 62.679 61.300 0.029 0.000 1.482 88 I CB -0.538 37.478 38.000 0.026 0.000 1.100 88 I HN 0.107 nan 8.210 nan 0.000 0.445 89 E N 1.463 121.591 120.200 -0.120 0.000 2.122 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 89 E C 1.891 178.351 176.600 -0.233 0.000 0.977 89 E CA 0.602 56.917 56.400 -0.142 0.000 0.820 89 E CB 0.067 29.686 29.700 -0.135 0.000 0.770 89 E HN 0.302 nan 8.360 nan 0.000 0.462 90 K N 0.415 120.543 120.400 -0.454 0.000 2.097 90 K HA -0.073 4.246 4.320 -0.000 0.000 0.205 90 K C -0.249 175.959 176.600 -0.653 0.000 1.050 90 K CA 1.022 56.899 56.287 -0.684 0.000 0.938 90 K CB -0.001 31.777 32.500 -1.203 0.000 0.718 90 K HN -0.005 nan 8.250 nan 0.000 0.442 91 Y N 1.201 121.448 120.300 -0.088 0.000 2.402 91 Y HA 0.288 4.837 4.550 -0.000 0.000 0.332 91 Y C 0.569 176.471 175.900 0.004 0.000 0.960 91 Y CA -1.014 57.084 58.100 -0.003 0.000 1.228 91 Y CB 1.164 39.597 38.460 -0.044 0.000 1.120 91 Y HN -0.005 nan 8.280 nan 0.000 0.491 92 N N 1.145 119.963 118.700 0.197 0.000 2.192 92 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 92 N C 1.592 177.217 175.510 0.192 0.000 1.013 92 N CA 1.626 54.780 53.050 0.174 0.000 0.863 92 N CB -0.238 38.344 38.487 0.159 0.000 0.990 92 N HN 0.765 nan 8.380 nan 0.000 0.430 93 H N -0.994 118.090 119.070 0.023 0.000 2.539 93 H HA 0.171 4.726 4.556 -0.000 0.000 0.269 93 H C -0.013 175.020 175.328 -0.491 0.000 0.980 93 H CA -0.196 55.755 56.048 -0.163 0.000 1.152 93 H CB 0.172 29.902 29.762 -0.053 0.000 1.407 93 H HN -0.027 nan 8.280 nan 0.000 0.564 94 I N 3.011 123.175 120.570 -0.677 0.000 2.315 94 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 94 I C 0.410 176.347 176.117 -0.300 0.000 1.006 94 I CA -0.462 60.525 61.300 -0.522 0.000 1.265 94 I CB 1.127 38.953 38.000 -0.289 0.000 1.387 94 I HN 0.284 nan 8.210 nan 0.000 0.475 95 H N 4.412 123.453 119.070 -0.048 0.000 2.986 95 H HA 0.540 5.096 4.556 -0.000 0.000 0.267 95 H C 0.270 175.568 175.328 -0.051 0.000 1.072 95 H CA -0.015 56.017 56.048 -0.027 0.000 1.202 95 H CB 1.206 30.966 29.762 -0.003 0.000 1.535 95 H HN 0.615 nan 8.280 nan 0.000 0.522 96 A N 0.610 123.427 122.820 -0.004 0.000 2.549 96 A HA 0.772 5.092 4.320 -0.000 0.000 0.297 96 A C -1.169 176.247 177.584 -0.281 0.000 1.061 96 A CA -0.158 51.791 52.037 -0.147 0.000 0.690 96 A CB 1.506 20.412 19.000 -0.156 0.000 1.287 96 A HN 0.198 nan 8.150 nan 0.000 0.402 97 A N 1.833 124.422 122.820 -0.384 0.000 2.374 97 A HA 0.748 5.068 4.320 -0.000 0.000 0.305 97 A C -1.136 176.160 177.584 -0.479 0.000 1.053 97 A CA -0.529 51.296 52.037 -0.353 0.000 0.726 97 A CB 0.813 19.745 19.000 -0.114 0.000 1.229 97 A HN 0.823 nan 8.150 nan 0.000 0.431 98 H N 2.150 121.156 119.070 -0.106 0.000 2.638 98 H HA 0.434 4.990 4.556 -0.000 0.000 0.317 98 H C -1.118 174.150 175.328 -0.100 0.000 1.006 98 H CA -0.375 55.622 56.048 -0.085 0.000 1.222 98 H CB 1.462 31.175 29.762 -0.081 0.000 1.419 98 H HN 0.323 nan 8.280 nan 0.000 0.489 99 V N 4.363 124.280 119.914 0.006 0.000 2.357 99 V HA 0.138 4.257 4.120 -0.000 0.000 0.284 99 V C 0.477 176.557 176.094 -0.024 0.000 1.018 99 V CA -0.838 61.445 62.300 -0.029 0.000 0.841 99 V CB 1.610 33.399 31.823 -0.056 0.000 0.991 99 V HN 0.705 nan 8.190 nan 0.000 0.437 100 N N 4.853 123.537 118.700 -0.027 0.000 2.430 100 N HA 0.619 5.359 4.740 -0.000 0.000 0.292 100 N C -1.343 174.148 175.510 -0.031 0.000 1.051 100 N CA -0.425 52.605 53.050 -0.034 0.000 0.917 100 N CB 1.694 40.159 38.487 -0.037 0.000 1.164 100 N HN 0.589 nan 8.380 nan 0.000 0.484 101 I N 2.597 123.141 120.570 -0.044 0.000 2.466 101 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 101 I C -0.489 175.570 176.117 -0.097 0.000 1.026 101 I CA -0.949 60.324 61.300 -0.046 0.000 1.078 101 I CB 2.207 40.198 38.000 -0.016 0.000 1.249 101 I HN 0.106 nan 8.210 nan 0.000 0.429 102 V N 5.207 125.040 119.914 -0.134 0.000 2.350 102 V HA 0.264 4.384 4.120 -0.000 0.000 0.276 102 V C -0.219 175.628 176.094 -0.411 0.000 1.028 102 V CA -0.461 61.698 62.300 -0.235 0.000 0.860 102 V CB 1.259 32.955 31.823 -0.212 0.000 0.990 102 V HN 0.799 nan 8.190 nan 0.000 0.453 103 C N 5.746 124.826 119.300 -0.366 0.000 2.307 103 C HA 0.515 4.975 4.460 -0.000 0.000 0.340 103 C C 0.322 175.066 174.990 -0.411 0.000 1.275 103 C CA -0.827 57.981 59.018 -0.350 0.000 1.811 103 C CB -0.608 27.004 27.740 -0.212 0.000 2.372 103 C HN 0.785 nan 8.230 nan 0.000 0.531 104 H N 1.657 120.671 119.070 -0.093 0.000 2.472 104 H HA 0.380 4.936 4.556 -0.000 0.000 0.335 104 H C 0.001 175.183 175.328 -0.244 0.000 1.136 104 H CA -0.242 55.696 56.048 -0.184 0.000 1.264 104 H CB 0.936 30.548 29.762 -0.250 0.000 1.486 104 H HN 0.531 nan 8.280 nan 0.000 0.517 105 R N 1.512 121.911 120.500 -0.168 0.000 2.265 105 R HA 0.118 4.458 4.340 -0.000 0.000 0.314 105 R C -0.675 175.449 176.300 -0.293 0.000 1.053 105 R CA 0.004 56.016 56.100 -0.146 0.000 0.931 105 R CB 0.696 30.964 30.300 -0.053 0.000 1.024 105 R HN 0.569 nan 8.270 nan 0.000 0.457 106 W N 2.264 123.581 121.300 0.028 0.000 2.492 106 W HA 0.196 4.856 4.660 -0.000 0.000 0.287 106 W C -0.469 176.118 176.519 0.114 0.000 1.008 106 W CA -0.690 56.674 57.345 0.032 0.000 1.557 106 W CB 1.928 31.297 29.460 -0.152 0.000 1.419 106 W HN 0.380 nan 8.180 nan 0.000 0.408 107 T N 2.930 117.730 114.554 0.410 0.000 2.817 107 T HA 0.207 4.556 4.350 -0.000 0.000 0.293 107 T C 0.397 175.336 174.700 0.398 0.000 0.964 107 T CA -0.528 61.769 62.100 0.328 0.000 1.085 107 T CB 0.788 69.782 68.868 0.210 0.000 0.921 107 T HN 0.245 nan 8.240 nan 0.000 0.502 108 R N 3.470 124.177 120.500 0.345 0.000 2.585 108 R HA 0.127 4.467 4.340 -0.000 0.000 0.275 108 R C 0.259 176.567 176.300 0.014 0.000 1.018 108 R CA -0.014 56.149 56.100 0.105 0.000 1.072 108 R CB 0.239 30.573 30.300 0.058 0.000 0.953 108 R HN 0.616 nan 8.270 nan 0.000 0.419 109 M N 3.001 122.538 119.600 -0.104 0.000 2.243 109 M HA 0.041 4.521 4.480 -0.000 0.000 0.341 109 M C -0.320 175.961 176.300 -0.032 0.000 1.130 109 M CA 0.495 55.762 55.300 -0.055 0.000 1.162 109 M CB 0.700 33.231 32.600 -0.114 0.000 1.497 109 M HN 0.461 nan 8.290 nan 0.000 0.456 110 D N 3.416 123.812 120.400 -0.007 0.000 2.233 110 D HA 0.428 5.068 4.640 -0.000 0.000 0.240 110 D C -0.673 175.624 176.300 -0.004 0.000 1.074 110 D CA -0.106 53.894 54.000 0.001 0.000 0.838 110 D CB 1.652 42.458 40.800 0.010 0.000 1.124 110 D HN 0.278 nan 8.370 nan 0.000 0.475 111 I N 1.842 122.415 120.570 0.004 0.000 2.436 111 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 111 I C 0.134 176.255 176.117 0.006 0.000 1.010 111 I CA -0.472 60.828 61.300 0.001 0.000 1.098 111 I CB 1.580 39.585 38.000 0.008 0.000 1.266 111 I HN 0.307 nan 8.210 nan 0.000 0.434 112 D N 5.059 125.460 120.400 0.002 0.000 2.737 112 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 112 D C 1.235 177.536 176.300 0.002 0.000 1.155 112 D CA 1.595 55.596 54.000 0.002 0.000 0.667 112 D CB -0.891 39.911 40.800 0.002 0.000 1.060 112 D HN 1.152 nan 8.370 nan 0.000 0.427 113 G N -0.544 108.258 108.800 0.003 0.000 2.153 113 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 113 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 113 G C 0.120 175.020 174.900 0.001 0.000 0.994 113 G CA 0.775 45.877 45.100 0.004 0.000 0.698 113 G HN 0.497 nan 8.290 nan 0.000 0.521 114 K N 0.581 120.979 120.400 -0.002 0.000 2.378 114 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 114 K C -2.815 173.777 176.600 -0.014 0.000 0.931 114 K CA -2.179 54.102 56.287 -0.011 0.000 0.794 114 K CB 3.038 35.525 32.500 -0.021 0.000 1.181 114 K HN -0.026 nan 8.250 nan 0.000 0.425 115 P HA -0.062 nan 4.420 nan 0.000 0.267 115 P C -0.785 176.474 177.300 -0.069 0.000 1.205 115 P CA 0.211 63.294 63.100 -0.028 0.000 0.765 115 P CB 0.438 32.125 31.700 -0.021 0.000 0.828 116 H N 6.003 124.967 119.070 -0.176 0.000 2.610 116 H HA 0.129 4.685 4.556 -0.000 0.000 0.336 116 H C -1.336 173.808 175.328 -0.307 0.000 1.087 116 H CA -1.708 54.185 56.048 -0.258 0.000 1.405 116 H CB 1.347 30.919 29.762 -0.318 0.000 1.460 116 H HN 0.251 nan 8.280 nan 0.000 0.538 117 P HA -0.071 nan 4.420 nan 0.000 0.230 117 P C 0.244 177.478 177.300 -0.110 0.000 1.158 117 P CA 1.305 64.222 63.100 -0.305 0.000 0.769 117 P CB 0.218 31.753 31.700 -0.275 0.000 0.807 118 H N -4.202 114.854 119.070 -0.023 0.000 3.346 118 H HA 0.418 4.973 4.556 -0.000 0.000 0.253 118 H C -0.955 174.274 175.328 -0.166 0.000 1.204 118 H CA -0.327 55.719 56.048 -0.003 0.000 0.996 118 H CB -0.231 29.596 29.762 0.108 0.000 2.713 118 H HN -0.169 nan 8.280 nan 0.000 0.690 119 S N 0.806 116.183 115.700 -0.538 0.000 2.521 119 S HA 0.688 5.158 4.470 -0.000 0.000 0.295 119 S C -1.467 172.614 174.600 -0.864 0.000 1.098 119 S CA -0.402 57.476 58.200 -0.537 0.000 0.999 119 S CB 1.067 63.934 63.200 -0.555 0.000 1.034 119 S HN 0.285 nan 8.310 nan 0.000 0.483 120 F N 2.659 122.595 119.950 -0.023 0.000 2.613 120 F HA 0.658 5.185 4.527 -0.000 0.000 0.314 120 F C -0.212 175.706 175.800 0.197 0.000 1.075 120 F CA -0.875 57.170 58.000 0.076 0.000 0.945 120 F CB 1.606 40.636 39.000 0.051 0.000 1.310 120 F HN 0.472 nan 8.300 nan 0.000 0.467 121 I N 1.431 122.289 120.570 0.480 0.000 2.608 121 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 121 I C -0.653 175.706 176.117 0.403 0.000 1.049 121 I CA -1.051 60.495 61.300 0.409 0.000 1.063 121 I CB 1.603 39.727 38.000 0.205 0.000 1.248 121 I HN 0.610 nan 8.210 nan 0.000 0.424 122 R N 5.537 126.183 120.500 0.243 0.000 2.441 122 R HA 0.149 4.489 4.340 -0.000 0.000 0.300 122 R C -0.804 175.499 176.300 0.003 0.000 1.284 122 R CA -0.309 55.743 56.100 -0.080 0.000 1.069 122 R CB -0.304 29.802 30.300 -0.323 0.000 1.087 122 R HN 0.539 nan 8.270 nan 0.000 0.519 123 D N 3.386 123.809 120.400 0.038 0.000 2.631 123 D HA 0.169 4.809 4.640 -0.000 0.000 0.227 123 D C -0.904 175.410 176.300 0.024 0.000 1.146 123 D CA 0.165 54.193 54.000 0.046 0.000 1.009 123 D CB -0.310 40.535 40.800 0.076 0.000 1.057 123 D HN 0.598 nan 8.370 nan 0.000 0.509 124 S N 0.987 116.686 115.700 -0.001 0.000 3.618 124 S HA -0.149 4.321 4.470 -0.000 0.000 0.741 124 S C 0.088 174.674 174.600 -0.023 0.000 0.965 124 S CA -0.508 57.689 58.200 -0.005 0.000 1.137 124 S CB -0.609 62.599 63.200 0.014 0.000 0.686 124 S HN 0.223 nan 8.310 nan 0.000 0.388 125 E N 0.872 121.063 120.200 -0.015 0.000 2.465 125 E HA 0.165 4.515 4.350 -0.000 0.000 0.191 125 E C 0.847 177.453 176.600 0.010 0.000 1.053 125 E CA 0.418 56.810 56.400 -0.013 0.000 0.869 125 E CB -0.064 29.628 29.700 -0.013 0.000 0.977 125 E HN 0.657 nan 8.360 nan 0.000 0.483 126 E N 1.760 121.973 120.200 0.022 0.000 2.502 126 E HA -0.074 4.276 4.350 -0.000 0.000 0.261 126 E C -0.322 176.309 176.600 0.052 0.000 0.974 126 E CA 0.423 56.852 56.400 0.048 0.000 0.936 126 E CB 0.490 30.236 29.700 0.077 0.000 0.926 126 E HN -0.267 nan 8.360 nan 0.000 0.459 127 K N 3.421 123.851 120.400 0.051 0.000 2.281 127 K HA 0.389 4.709 4.320 -0.000 0.000 0.242 127 K C -0.463 176.178 176.600 0.069 0.000 0.971 127 K CA -0.817 55.476 56.287 0.010 0.000 0.834 127 K CB 1.696 34.172 32.500 -0.039 0.000 1.181 127 K HN 0.510 nan 8.250 nan 0.000 0.435 128 R N 1.972 122.471 120.500 -0.001 0.000 2.387 128 R HA 0.346 4.686 4.340 -0.000 0.000 0.314 128 R C -0.860 175.386 176.300 -0.090 0.000 0.958 128 R CA -0.333 55.765 56.100 -0.003 0.000 0.846 128 R CB 0.676 30.848 30.300 -0.213 0.000 1.147 128 R HN 0.629 nan 8.270 nan 0.000 0.447 129 N N 2.962 121.611 118.700 -0.085 0.000 2.321 129 N HA 0.423 5.163 4.740 -0.000 0.000 0.290 129 N C -1.187 174.240 175.510 -0.139 0.000 1.212 129 N CA -0.661 52.318 53.050 -0.119 0.000 0.767 129 N CB 2.507 40.928 38.487 -0.110 0.000 1.494 129 N HN 0.391 nan 8.380 nan 0.000 0.479 130 V N -1.419 118.421 119.914 -0.122 0.000 2.925 130 V HA 0.611 4.731 4.120 -0.000 0.000 0.311 130 V C -1.056 174.986 176.094 -0.087 0.000 1.104 130 V CA -0.780 61.449 62.300 -0.117 0.000 0.954 130 V CB 2.027 33.776 31.823 -0.123 0.000 1.022 130 V HN 0.617 nan 8.190 nan 0.000 0.427 131 Q N 2.184 121.942 119.800 -0.070 0.000 2.327 131 Q HA 0.716 5.056 4.340 -0.000 0.000 0.270 131 Q C -1.611 174.381 176.000 -0.013 0.000 1.022 131 Q CA -0.397 55.384 55.803 -0.038 0.000 0.773 131 Q CB 1.830 30.549 28.738 -0.032 0.000 1.251 131 Q HN 0.875 nan 8.270 nan 0.000 0.457 132 V N 4.621 124.527 119.914 -0.014 0.000 2.378 132 V HA 0.435 4.555 4.120 -0.000 0.000 0.288 132 V C -0.886 175.213 176.094 0.009 0.000 1.016 132 V CA -0.784 61.509 62.300 -0.011 0.000 0.840 132 V CB 1.771 33.556 31.823 -0.063 0.000 0.994 132 V HN 0.748 nan 8.190 nan 0.000 0.431 133 D N 4.238 124.661 120.400 0.038 0.000 2.392 133 D HA 0.359 4.999 4.640 -0.000 0.000 0.228 133 D C -0.497 175.783 176.300 -0.033 0.000 1.074 133 D CA -0.117 53.901 54.000 0.030 0.000 0.838 133 D CB 2.424 43.317 40.800 0.155 0.000 1.067 133 D HN 0.250 nan 8.370 nan 0.000 0.511 134 V N 2.884 122.729 119.914 -0.116 0.000 2.350 134 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 134 V C 0.257 176.290 176.094 -0.102 0.000 1.028 134 V CA -0.635 61.620 62.300 -0.075 0.000 0.860 134 V CB 1.666 33.453 31.823 -0.060 0.000 0.990 134 V HN 0.234 nan 8.190 nan 0.000 0.453 135 V N 4.325 124.215 119.914 -0.040 0.000 2.483 135 V HA 0.336 4.456 4.120 -0.000 0.000 0.297 135 V C 0.192 176.288 176.094 0.003 0.000 1.027 135 V CA -0.758 61.528 62.300 -0.024 0.000 0.855 135 V CB 1.773 33.599 31.823 0.004 0.000 0.995 135 V HN 0.935 nan 8.190 nan 0.000 0.424 136 E N 2.917 123.127 120.200 0.017 0.000 2.415 136 E HA 0.336 4.686 4.350 -0.000 0.000 0.263 136 E C 1.336 177.934 176.600 -0.004 0.000 0.995 136 E CA 1.194 57.604 56.400 0.018 0.000 0.915 136 E CB 0.601 30.334 29.700 0.054 0.000 0.951 136 E HN 1.042 nan 8.360 nan 0.000 0.449 137 G N 4.548 113.346 108.800 -0.003 0.000 2.284 137 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.247 137 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.247 137 G C 0.629 175.531 174.900 0.003 0.000 1.012 137 G CA 0.571 45.667 45.100 -0.007 0.000 0.618 137 G HN 0.586 nan 8.290 nan 0.000 0.521 138 K N 0.638 121.044 120.400 0.010 0.000 2.646 138 K HA 0.486 4.806 4.320 -0.000 0.000 0.206 138 K C 1.161 177.778 176.600 0.029 0.000 1.069 138 K CA 0.274 56.572 56.287 0.017 0.000 1.067 138 K CB 1.187 33.696 32.500 0.016 0.000 0.807 138 K HN 1.427 nan 8.250 nan 0.000 0.482 139 G N 1.916 110.738 108.800 0.036 0.000 2.553 139 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 139 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 139 G C -0.567 174.372 174.900 0.064 0.000 1.277 139 G CA -0.726 44.411 45.100 0.062 0.000 0.910 139 G HN 0.179 nan 8.290 nan 0.000 0.576 140 I N 1.105 121.741 120.570 0.112 0.000 2.447 140 I HA 0.322 4.491 4.170 -0.000 0.000 0.287 140 I C -1.229 174.979 176.117 0.151 0.000 1.023 140 I CA -0.700 60.675 61.300 0.125 0.000 1.083 140 I CB 2.017 40.113 38.000 0.160 0.000 1.245 140 I HN 0.320 nan 8.210 nan 0.000 0.434 141 D N 7.914 128.374 120.400 0.099 0.000 2.280 141 D HA 0.539 5.179 4.640 -0.000 0.000 0.236 141 D C -0.357 176.014 176.300 0.120 0.000 1.082 141 D CA -0.024 54.029 54.000 0.090 0.000 0.834 141 D CB 2.417 43.253 40.800 0.061 0.000 1.100 141 D HN 0.307 nan 8.370 nan 0.000 0.486 142 I N 1.927 122.608 120.570 0.185 0.000 2.436 142 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 142 I C 0.191 176.477 176.117 0.281 0.000 1.010 142 I CA -0.736 60.690 61.300 0.211 0.000 1.098 142 I CB 1.832 39.970 38.000 0.230 0.000 1.266 142 I HN -0.110 nan 8.210 nan 0.000 0.434 143 K N 4.311 124.784 120.400 0.122 0.000 2.244 143 K HA 0.585 4.905 4.320 -0.000 0.000 0.260 143 K C -0.836 175.701 176.600 -0.106 0.000 0.951 143 K CA -0.498 55.798 56.287 0.014 0.000 0.826 143 K CB 2.212 34.677 32.500 -0.058 0.000 1.108 143 K HN 0.512 nan 8.250 nan 0.000 0.433 144 S N 0.912 116.402 115.700 -0.350 0.000 2.537 144 S HA 0.576 5.046 4.470 -0.000 0.000 0.301 144 S C -0.737 173.180 174.600 -1.137 0.000 1.092 144 S CA -0.784 57.035 58.200 -0.636 0.000 1.048 144 S CB 1.588 64.427 63.200 -0.602 0.000 1.053 144 S HN 0.723 nan 8.310 nan 0.000 0.501 145 S N 0.845 116.089 115.700 -0.760 0.000 2.596 145 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 145 S C -1.495 173.037 174.600 -0.114 0.000 1.155 145 S CA -1.089 56.728 58.200 -0.638 0.000 0.827 145 S CB 0.557 63.561 63.200 -0.327 0.000 1.130 145 S HN 0.669 nan 8.310 nan 0.000 0.467 146 L N -0.401 120.888 121.223 0.110 0.000 2.362 146 L HA 1.023 5.363 4.340 -0.000 0.000 0.271 146 L C -0.379 176.545 176.870 0.089 0.000 1.002 146 L CA -0.549 54.434 54.840 0.239 0.000 0.818 146 L CB 1.869 44.146 42.059 0.364 0.000 1.298 146 L HN 1.034 nan 8.230 nan 0.000 0.420 147 S N -0.298 115.445 115.700 0.073 0.000 2.579 147 S HA 0.786 5.256 4.470 -0.000 0.000 0.272 147 S C 0.363 174.980 174.600 0.028 0.000 1.141 147 S CA -0.257 57.958 58.200 0.025 0.000 0.843 147 S CB 1.234 64.431 63.200 -0.005 0.000 1.122 147 S HN 2.212 nan 8.310 nan 0.000 0.468 148 G N 0.019 108.824 108.800 0.009 0.000 2.176 148 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.252 148 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.252 148 G C -0.313 174.588 174.900 0.003 0.000 1.024 148 G CA 0.296 45.398 45.100 0.003 0.000 0.755 148 G HN 1.498 nan 8.290 nan 0.000 0.507 149 L N 1.817 123.038 121.223 -0.004 0.000 2.282 149 L HA 0.709 5.049 4.340 -0.000 0.000 0.287 149 L C 0.249 177.075 176.870 -0.073 0.000 1.075 149 L CA -0.336 54.490 54.840 -0.023 0.000 0.839 149 L CB 0.783 42.832 42.059 -0.016 0.000 1.219 149 L HN 0.059 nan 8.230 nan 0.000 0.434 150 T N 5.558 120.070 114.554 -0.070 0.000 2.749 150 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 150 T C -0.361 174.261 174.700 -0.129 0.000 0.970 150 T CA -0.249 61.797 62.100 -0.090 0.000 0.980 150 T CB 1.029 69.870 68.868 -0.044 0.000 0.924 150 T HN 0.559 nan 8.240 nan 0.000 0.456 151 V N 2.239 122.022 119.914 -0.219 0.000 3.078 151 V HA 0.905 5.025 4.120 -0.000 0.000 0.311 151 V C -1.207 174.768 176.094 -0.198 0.000 1.138 151 V CA -1.206 60.915 62.300 -0.299 0.000 1.007 151 V CB 2.157 33.563 31.823 -0.695 0.000 1.045 151 V HN 0.802 nan 8.190 nan 0.000 0.432 152 L N 2.195 123.408 121.223 -0.017 0.000 2.482 152 L HA 0.744 5.083 4.340 -0.000 0.000 0.263 152 L C -0.883 176.130 176.870 0.238 0.000 0.957 152 L CA -0.484 54.408 54.840 0.086 0.000 0.836 152 L CB 2.040 44.043 42.059 -0.093 0.000 1.324 152 L HN 1.054 nan 8.230 nan 0.000 0.406 153 K N 1.293 121.812 120.400 0.199 0.000 2.316 153 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 153 K C -0.135 176.400 176.600 -0.107 0.000 0.934 153 K CA -0.288 55.992 56.287 -0.012 0.000 0.802 153 K CB 1.954 34.309 32.500 -0.242 0.000 1.171 153 K HN 0.520 nan 8.250 nan 0.000 0.426 154 S N 0.517 116.151 115.700 -0.109 0.000 2.535 154 S HA 0.038 4.507 4.470 -0.000 0.000 0.214 154 S C 0.598 175.140 174.600 -0.095 0.000 0.980 154 S CA 0.220 58.335 58.200 -0.143 0.000 0.907 154 S CB 0.093 63.225 63.200 -0.113 0.000 0.790 154 S HN 0.790 nan 8.310 nan 0.000 0.510 155 T N 0.440 114.952 114.554 -0.071 0.000 2.661 155 T HA 0.439 4.789 4.350 -0.000 0.000 0.305 155 T C -1.469 173.206 174.700 -0.042 0.000 1.441 155 T CA -0.342 61.743 62.100 -0.025 0.000 0.999 155 T CB 0.408 69.279 68.868 0.005 0.000 1.650 155 T HN 0.028 nan 8.240 nan 0.000 0.489 156 N N 0.195 118.893 118.700 -0.003 0.000 2.754 156 N HA -0.118 4.622 4.740 -0.000 0.000 0.248 156 N C -1.056 174.423 175.510 -0.052 0.000 1.093 156 N CA 1.423 54.462 53.050 -0.019 0.000 0.699 156 N CB -1.171 37.283 38.487 -0.054 0.000 1.016 156 N HN 0.662 nan 8.380 nan 0.000 0.552 157 S N -0.553 115.141 115.700 -0.009 0.000 2.538 157 S HA 0.683 5.153 4.470 -0.000 0.000 0.288 157 S C -0.974 173.680 174.600 0.089 0.000 1.108 157 S CA -0.592 57.611 58.200 0.004 0.000 0.971 157 S CB 1.399 64.581 63.200 -0.031 0.000 1.041 157 S HN 0.197 nan 8.310 nan 0.000 0.483 158 Q N 1.898 121.762 119.800 0.107 0.000 2.484 158 Q HA 0.630 4.970 4.340 -0.000 0.000 0.285 158 Q C -1.902 174.202 176.000 0.173 0.000 1.097 158 Q CA -0.832 55.068 55.803 0.162 0.000 0.802 158 Q CB 2.449 31.323 28.738 0.228 0.000 1.444 158 Q HN 0.630 nan 8.270 nan 0.000 0.429 159 F N 2.990 122.907 119.950 -0.055 0.000 3.287 159 F HA 0.400 4.927 4.527 0.000 0.000 0.379 159 F C -1.949 173.869 175.800 0.030 0.000 1.268 159 F CA -0.457 57.488 58.000 -0.091 0.000 1.220 159 F CB 0.842 39.819 39.000 -0.037 0.000 1.687 159 F HN 0.613 nan 8.300 nan 0.000 0.648 160 W N 2.956 123.954 121.300 -0.503 0.000 3.047 160 W HA 0.646 5.305 4.660 -0.001 0.000 0.341 160 W C 0.374 176.560 176.519 -0.555 0.000 1.225 160 W CA -1.331 55.629 57.345 -0.641 0.000 1.150 160 W CB 1.123 29.974 29.460 -1.014 0.000 1.470 160 W HN 1.100 nan 8.180 nan 0.000 0.578 161 G N 0.739 109.391 108.800 -0.247 0.000 2.143 161 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.249 161 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.249 161 G C -0.284 174.412 174.900 -0.338 0.000 0.981 161 G CA 0.342 45.329 45.100 -0.189 0.000 0.665 161 G HN 0.859 nan 8.290 nan 0.000 0.528 162 F N -0.686 119.050 119.950 -0.357 0.000 2.403 162 F HA 0.727 5.254 4.527 0.000 0.000 0.320 162 F C 0.912 176.648 175.800 -0.105 0.000 1.176 162 F CA -1.805 56.031 58.000 -0.274 0.000 1.206 162 F CB 0.455 39.246 39.000 -0.347 0.000 1.235 162 F HN 0.119 nan 8.300 nan 0.000 0.565 163 L N 2.392 123.717 121.223 0.170 0.000 2.525 163 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 163 L C -0.331 176.639 176.870 0.167 0.000 1.218 163 L CA 0.245 55.154 54.840 0.115 0.000 0.878 163 L CB 0.176 42.307 42.059 0.119 0.000 1.127 163 L HN 0.712 nan 8.230 nan 0.000 0.492 164 R N 4.131 124.675 120.500 0.073 0.000 2.451 164 R HA 0.431 4.770 4.340 -0.000 0.000 0.307 164 R C -1.390 174.959 176.300 0.081 0.000 0.965 164 R CA -0.792 55.359 56.100 0.085 0.000 0.865 164 R CB 1.482 31.781 30.300 -0.002 0.000 1.174 164 R HN 0.733 nan 8.270 nan 0.000 0.455 165 D N 0.522 120.990 120.400 0.113 0.000 2.958 165 D HA -0.026 4.614 4.640 -0.000 0.000 0.306 165 D C 0.624 176.964 176.300 0.067 0.000 1.226 165 D CA -0.681 53.378 54.000 0.097 0.000 1.032 165 D CB 0.139 41.025 40.800 0.143 0.000 1.400 165 D HN 0.345 nan 8.370 nan 0.000 0.587 166 E N -0.478 119.723 120.200 0.002 0.000 2.478 166 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 166 E C 0.614 177.041 176.600 -0.290 0.000 1.046 166 E CA 0.829 57.134 56.400 -0.158 0.000 0.870 166 E CB -0.527 29.027 29.700 -0.242 0.000 0.818 166 E HN 0.574 nan 8.360 nan 0.000 0.527 167 Y N 1.356 121.677 120.300 0.036 0.000 2.457 167 Y HA 0.177 4.727 4.550 -0.000 0.000 0.263 167 Y C 0.636 176.563 175.900 0.046 0.000 1.164 167 Y CA 0.250 58.372 58.100 0.036 0.000 1.274 167 Y CB 0.662 39.142 38.460 0.034 0.000 1.097 167 Y HN -0.153 nan 8.280 nan 0.000 0.523 168 T N 0.038 114.690 114.554 0.164 0.000 2.767 168 T HA 0.227 4.577 4.350 -0.000 0.000 0.288 168 T C 1.073 175.841 174.700 0.113 0.000 0.963 168 T CA 0.031 62.226 62.100 0.159 0.000 1.019 168 T CB 1.288 70.276 68.868 0.199 0.000 0.923 168 T HN 0.344 nan 8.240 nan 0.000 0.468 169 T N 0.225 114.840 114.554 0.102 0.000 2.958 169 T HA 0.220 4.570 4.350 -0.000 0.000 0.256 169 T C 0.532 175.281 174.700 0.083 0.000 0.983 169 T CA -0.463 61.679 62.100 0.070 0.000 0.924 169 T CB -0.114 68.773 68.868 0.031 0.000 1.136 169 T HN 0.319 nan 8.240 nan 0.000 0.506 170 L N 2.942 124.231 121.223 0.110 0.000 2.499 170 L HA 0.340 4.680 4.340 -0.000 0.000 0.273 170 L C -0.082 176.942 176.870 0.257 0.000 1.195 170 L CA 0.067 54.976 54.840 0.114 0.000 0.882 170 L CB 0.209 42.274 42.059 0.011 0.000 1.133 170 L HN 0.069 nan 8.230 nan 0.000 0.483 171 K N 4.630 125.142 120.400 0.186 0.000 2.249 171 K HA 0.197 4.516 4.320 -0.000 0.000 0.280 171 K C -0.184 176.586 176.600 0.282 0.000 1.033 171 K CA -0.353 56.056 56.287 0.203 0.000 0.946 171 K CB 0.525 33.108 32.500 0.138 0.000 1.005 171 K HN 0.613 nan 8.250 nan 0.000 0.469 172 E N 1.026 121.345 120.200 0.199 0.000 2.437 172 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 172 E C -0.155 176.416 176.600 -0.047 0.000 1.030 172 E CA 0.530 56.940 56.400 0.016 0.000 0.934 172 E CB 0.834 30.342 29.700 -0.321 0.000 0.943 172 E HN 0.366 nan 8.360 nan 0.000 0.444 173 T N 1.777 116.240 114.554 -0.152 0.000 2.912 173 T HA 0.269 4.619 4.350 -0.000 0.000 0.299 173 T C -0.655 173.979 174.700 -0.111 0.000 1.052 173 T CA -0.675 61.438 62.100 0.021 0.000 0.996 173 T CB 0.612 69.595 68.868 0.193 0.000 1.070 173 T HN 0.557 nan 8.240 nan 0.000 0.465 174 W N 2.175 123.609 121.300 0.224 0.000 3.132 174 W HA 0.301 4.961 4.660 -0.001 0.000 0.364 174 W C 0.088 176.711 176.519 0.173 0.000 1.129 174 W CA -0.358 57.115 57.345 0.214 0.000 1.815 174 W CB 0.576 30.064 29.460 0.046 0.000 1.099 174 W HN 0.592 nan 8.180 nan 0.000 0.605 175 D N 0.927 121.519 120.400 0.321 0.000 2.333 175 D HA 0.124 4.764 4.640 -0.000 0.000 0.225 175 D C -0.597 175.827 176.300 0.205 0.000 1.345 175 D CA -0.022 54.115 54.000 0.229 0.000 0.971 175 D CB 0.860 41.785 40.800 0.210 0.000 1.451 175 D HN 0.058 nan 8.370 nan 0.000 0.561 176 R N 2.108 122.703 120.500 0.158 0.000 2.836 176 R HA 0.695 5.035 4.340 -0.000 0.000 0.269 176 R C -0.530 175.799 176.300 0.048 0.000 1.010 176 R CA -0.942 55.248 56.100 0.149 0.000 0.930 176 R CB 1.069 31.475 30.300 0.177 0.000 1.218 176 R HN 0.122 nan 8.270 nan 0.000 0.473 177 I N 1.581 122.148 120.570 -0.006 0.000 2.575 177 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 177 I C -0.489 175.607 176.117 -0.035 0.000 1.085 177 I CA -0.644 60.581 61.300 -0.126 0.000 1.403 177 I CB 1.122 38.920 38.000 -0.337 0.000 1.409 177 I HN 0.398 nan 8.210 nan 0.000 0.557 178 L N 6.459 127.655 121.223 -0.046 0.000 2.376 178 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 178 L C -0.596 176.348 176.870 0.122 0.000 0.987 178 L CA 0.257 55.124 54.840 0.045 0.000 0.828 178 L CB 1.668 43.750 42.059 0.038 0.000 1.249 178 L HN 0.565 nan 8.230 nan 0.000 0.409 179 S N 3.115 118.867 115.700 0.086 0.000 2.536 179 S HA 0.893 5.363 4.470 -0.000 0.000 0.287 179 S C -0.848 173.767 174.600 0.025 0.000 1.101 179 S CA -0.159 58.077 58.200 0.060 0.000 0.950 179 S CB 1.557 64.775 63.200 0.030 0.000 1.056 179 S HN 0.897 nan 8.310 nan 0.000 0.481 180 T N 1.705 116.224 114.554 -0.058 0.000 2.792 180 T HA 0.481 4.831 4.350 -0.000 0.000 0.303 180 T C -2.395 172.245 174.700 -0.100 0.000 1.310 180 T CA -0.614 61.443 62.100 -0.071 0.000 1.007 180 T CB 1.425 70.260 68.868 -0.055 0.000 1.335 180 T HN 0.595 nan 8.240 nan 0.000 0.504 181 D N 2.136 122.497 120.400 -0.066 0.000 2.414 181 D HA 0.427 5.067 4.640 -0.000 0.000 0.232 181 D C -0.273 176.007 176.300 -0.033 0.000 1.070 181 D CA -0.143 53.825 54.000 -0.054 0.000 0.839 181 D CB 1.729 42.508 40.800 -0.035 0.000 1.079 181 D HN 0.294 nan 8.370 nan 0.000 0.521 182 V N 2.496 122.389 119.914 -0.034 0.000 2.488 182 V HA 0.090 4.210 4.120 -0.000 0.000 0.277 182 V C 0.322 176.430 176.094 0.023 0.000 1.046 182 V CA -0.087 62.228 62.300 0.025 0.000 0.986 182 V CB 1.267 33.112 31.823 0.036 0.000 0.989 182 V HN 0.409 nan 8.190 nan 0.000 0.475 183 D N 4.221 124.634 120.400 0.022 0.000 2.453 183 D HA 0.627 5.267 4.640 -0.000 0.000 0.238 183 D C -0.437 175.788 176.300 -0.125 0.000 1.088 183 D CA -0.139 53.843 54.000 -0.029 0.000 0.854 183 D CB 1.643 42.429 40.800 -0.024 0.000 1.076 183 D HN 0.695 nan 8.370 nan 0.000 0.533 184 A N 2.931 125.638 122.820 -0.189 0.000 2.356 184 A HA 0.703 5.023 4.320 -0.000 0.000 0.310 184 A C -0.460 177.033 177.584 -0.151 0.000 1.075 184 A CA -0.586 51.194 52.037 -0.429 0.000 0.746 184 A CB 1.443 20.082 19.000 -0.602 0.000 1.221 184 A HN 0.376 nan 8.150 nan 0.000 0.443 185 T N 2.422 116.879 114.554 -0.162 0.000 2.848 185 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 185 T C -0.944 173.757 174.700 0.002 0.000 0.995 185 T CA -0.092 61.889 62.100 -0.199 0.000 0.970 185 T CB 0.578 69.334 68.868 -0.187 0.000 0.976 185 T HN 0.724 nan 8.240 nan 0.000 0.441 186 W N 2.172 123.393 121.300 -0.133 0.000 2.529 186 W HA 0.754 5.414 4.660 -0.000 0.000 0.321 186 W C -0.345 176.040 176.519 -0.223 0.000 1.047 186 W CA -1.240 55.972 57.345 -0.221 0.000 1.216 186 W CB 0.764 30.034 29.460 -0.318 0.000 1.357 186 W HN 0.457 nan 8.180 nan 0.000 0.489 187 Q N 3.030 122.774 119.800 -0.095 0.000 2.340 187 Q HA 0.360 4.700 4.340 -0.000 0.000 0.259 187 Q C -1.272 174.667 176.000 -0.100 0.000 0.964 187 Q CA -0.433 55.330 55.803 -0.067 0.000 0.900 187 Q CB 0.691 29.413 28.738 -0.026 0.000 1.228 187 Q HN 0.572 nan 8.270 nan 0.000 0.449 188 W N 3.246 124.579 121.300 0.055 0.000 2.202 188 W HA 0.299 4.959 4.660 0.000 0.000 0.332 188 W C 0.471 176.866 176.519 -0.207 0.000 1.263 188 W CA -0.474 56.864 57.345 -0.012 0.000 1.223 188 W CB 0.584 30.107 29.460 0.105 0.000 1.128 188 W HN 0.496 nan 8.180 nan 0.000 0.573 189 K N 3.375 123.755 120.400 -0.034 0.000 2.569 189 K HA -0.213 4.107 4.320 -0.000 0.000 0.280 189 K C 0.645 176.964 176.600 -0.469 0.000 0.984 189 K CA -0.041 56.126 56.287 -0.201 0.000 1.064 189 K CB 0.251 32.652 32.500 -0.165 0.000 0.866 189 K HN 0.582 nan 8.250 nan 0.000 0.492 190 N N 3.325 121.860 118.700 -0.274 0.000 2.356 190 N HA -0.088 4.651 4.740 -0.000 0.000 0.252 190 N C -1.125 174.198 175.510 -0.312 0.000 1.241 190 N CA 0.454 53.363 53.050 -0.235 0.000 0.861 190 N CB 0.210 38.654 38.487 -0.072 0.000 1.075 190 N HN 0.220 nan 8.380 nan 0.000 0.461 191 F N 0.705 120.711 119.950 0.093 0.000 2.422 191 F HA 0.186 4.713 4.527 -0.000 0.000 0.333 191 F C 1.768 177.603 175.800 0.058 0.000 1.095 191 F CA -0.854 57.198 58.000 0.087 0.000 1.038 191 F CB 1.636 40.691 39.000 0.092 0.000 1.156 191 F HN 0.514 nan 8.300 nan 0.000 0.483 192 S N 0.178 116.025 115.700 0.246 0.000 2.481 192 S HA 0.446 4.916 4.470 -0.000 0.000 0.231 192 S C 0.766 175.428 174.600 0.104 0.000 0.996 192 S CA 0.521 58.801 58.200 0.134 0.000 0.942 192 S CB -0.388 62.873 63.200 0.103 0.000 0.768 192 S HN 1.076 nan 8.310 nan 0.000 0.520 193 G N 0.117 108.988 108.800 0.118 0.000 2.323 193 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 193 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 193 G C -0.264 174.653 174.900 0.028 0.000 1.278 193 G CA -0.266 44.869 45.100 0.059 0.000 0.860 193 G HN 0.185 nan 8.290 nan 0.000 0.504 194 L N 0.443 121.658 121.223 -0.012 0.000 2.083 194 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 194 L C 2.818 179.650 176.870 -0.063 0.000 1.083 194 L CA 2.981 57.791 54.840 -0.050 0.000 0.752 194 L CB -0.564 41.462 42.059 -0.055 0.000 0.899 194 L HN 0.769 nan 8.230 nan 0.000 0.433 195 Q N -0.656 119.119 119.800 -0.042 0.000 2.061 195 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 195 Q C 2.208 178.164 176.000 -0.074 0.000 0.984 195 Q CA 2.176 57.947 55.803 -0.052 0.000 0.846 195 Q CB -0.166 28.552 28.738 -0.033 0.000 0.902 195 Q HN 0.687 nan 8.270 nan 0.000 0.421 196 E N -0.740 119.438 120.200 -0.036 0.000 2.106 196 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 196 E C 1.990 178.478 176.600 -0.186 0.000 0.984 196 E CA 1.099 57.482 56.400 -0.028 0.000 0.806 196 E CB 0.184 29.982 29.700 0.162 0.000 0.750 196 E HN 0.253 nan 8.360 nan 0.000 0.458 197 V N 1.238 120.988 119.914 -0.274 0.000 2.287 197 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 197 V C 2.414 178.381 176.094 -0.212 0.000 1.053 197 V CA 2.025 64.050 62.300 -0.457 0.000 1.027 197 V CB -0.531 31.085 31.823 -0.345 0.000 0.646 197 V HN 0.269 nan 8.190 nan 0.000 0.447 198 R N 0.763 121.174 120.500 -0.150 0.000 2.105 198 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 198 R C 2.518 178.730 176.300 -0.147 0.000 1.135 198 R CA 1.754 57.789 56.100 -0.107 0.000 0.967 198 R CB -0.583 29.663 30.300 -0.091 0.000 0.861 198 R HN 0.717 nan 8.270 nan 0.000 0.442 199 S N -0.131 115.429 115.700 -0.233 0.000 2.474 199 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 199 S C 1.231 175.543 174.600 -0.481 0.000 0.997 199 S CA 0.828 58.823 58.200 -0.341 0.000 0.949 199 S CB -0.108 62.853 63.200 -0.399 0.000 0.766 199 S HN 0.380 nan 8.310 nan 0.000 0.517 200 H N 0.036 118.967 119.070 -0.231 0.000 2.542 200 H HA 0.415 4.971 4.556 -0.000 0.000 0.283 200 H C 1.709 176.746 175.328 -0.485 0.000 1.059 200 H CA -0.072 55.759 56.048 -0.362 0.000 1.162 200 H CB 0.235 29.687 29.762 -0.516 0.000 1.539 200 H HN 0.252 nan 8.280 nan 0.000 0.543 201 V N 2.008 121.834 119.914 -0.146 0.000 2.324 201 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 201 V C -0.468 175.619 176.094 -0.011 0.000 1.060 201 V CA 2.040 64.357 62.300 0.029 0.000 1.042 201 V CB -1.002 30.858 31.823 0.062 0.000 0.650 201 V HN 0.349 nan 8.190 nan 0.000 0.450 202 P HA -0.124 nan 4.420 nan 0.000 0.220 202 P C 1.378 178.677 177.300 -0.001 0.000 1.148 202 P CA 1.182 64.287 63.100 0.008 0.000 0.803 202 P CB -0.102 31.603 31.700 0.008 0.000 0.782 203 K N -1.738 118.582 120.400 -0.134 0.000 2.362 203 K HA -0.050 4.269 4.320 -0.000 0.000 0.200 203 K C 1.567 178.212 176.600 0.075 0.000 1.046 203 K CA 0.958 57.210 56.287 -0.058 0.000 0.952 203 K CB -0.436 32.005 32.500 -0.099 0.000 0.753 203 K HN 0.159 nan 8.250 nan 0.000 0.466 204 F N 1.899 121.949 119.950 0.166 0.000 2.074 204 F HA -0.122 4.404 4.527 -0.000 0.000 0.293 204 F C 2.007 178.022 175.800 0.358 0.000 1.116 204 F CA 1.106 59.266 58.000 0.266 0.000 1.212 204 F CB -0.621 38.404 39.000 0.043 0.000 0.998 204 F HN -0.038 nan 8.300 nan 0.000 0.471 205 D N 0.142 120.788 120.400 0.410 0.000 2.178 205 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 205 D C 2.292 178.833 176.300 0.401 0.000 0.980 205 D CA 1.366 55.587 54.000 0.367 0.000 0.842 205 D CB -0.583 40.353 40.800 0.228 0.000 0.948 205 D HN 0.227 nan 8.370 nan 0.000 0.472 206 A N 0.161 123.152 122.820 0.284 0.000 1.930 206 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 206 A C 2.327 180.011 177.584 0.166 0.000 1.175 206 A CA 1.788 53.944 52.037 0.197 0.000 0.627 206 A CB -0.677 18.399 19.000 0.127 0.000 0.815 206 A HN 0.203 nan 8.150 nan 0.000 0.443 207 T N -1.815 112.882 114.554 0.239 0.000 2.857 207 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 207 T C 1.467 176.090 174.700 -0.128 0.000 1.048 207 T CA 1.207 63.326 62.100 0.031 0.000 1.139 207 T CB -0.303 68.639 68.868 0.122 0.000 0.874 207 T HN 0.762 nan 8.240 nan 0.000 0.455 208 W N 2.332 123.695 121.300 0.105 0.000 2.358 208 W HA -0.032 4.628 4.660 0.000 0.000 0.303 208 W C 2.461 178.972 176.519 -0.012 0.000 1.208 208 W CA 1.107 58.541 57.345 0.149 0.000 1.274 208 W CB -0.477 29.241 29.460 0.431 0.000 1.138 208 W HN 0.211 nan 8.180 nan 0.000 0.515 209 A N -0.041 122.795 122.820 0.026 0.000 1.902 209 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 209 A C 1.919 179.317 177.584 -0.309 0.000 1.181 209 A CA 2.436 54.319 52.037 -0.257 0.000 0.623 209 A CB -1.410 17.635 19.000 0.074 0.000 0.818 209 A HN 0.326 nan 8.150 nan 0.000 0.443 210 T N 0.259 114.674 114.554 -0.231 0.000 2.708 210 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 210 T C 2.249 176.742 174.700 -0.344 0.000 1.037 210 T CA 1.711 63.663 62.100 -0.247 0.000 1.146 210 T CB -0.500 68.235 68.868 -0.222 0.000 0.865 210 T HN 0.610 nan 8.240 nan 0.000 0.435 211 A N 1.482 123.983 122.820 -0.531 0.000 1.883 211 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 211 A C 2.297 179.660 177.584 -0.368 0.000 1.186 211 A CA 1.985 53.693 52.037 -0.548 0.000 0.624 211 A CB -0.605 17.755 19.000 -1.066 0.000 0.822 211 A HN 0.416 nan 8.150 nan 0.000 0.444 212 R N -0.396 119.809 120.500 -0.491 0.000 2.066 212 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 212 R C 2.144 178.292 176.300 -0.253 0.000 1.131 212 R CA 1.756 57.611 56.100 -0.408 0.000 0.955 212 R CB -0.259 29.622 30.300 -0.699 0.000 0.851 212 R HN 0.698 nan 8.270 nan 0.000 0.432 213 E N -0.535 119.515 120.200 -0.251 0.000 2.077 213 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 213 E C 1.970 178.507 176.600 -0.105 0.000 0.989 213 E CA 1.505 57.815 56.400 -0.150 0.000 0.800 213 E CB 0.052 29.670 29.700 -0.136 0.000 0.746 213 E HN 0.135 nan 8.360 nan 0.000 0.452 214 V N 1.017 120.859 119.914 -0.119 0.000 2.343 214 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 214 V C 2.274 178.345 176.094 -0.038 0.000 1.051 214 V CA 2.107 64.359 62.300 -0.080 0.000 1.036 214 V CB -0.653 31.113 31.823 -0.095 0.000 0.654 214 V HN 0.354 nan 8.190 nan 0.000 0.451 215 T N 0.545 115.086 114.554 -0.021 0.000 2.652 215 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 215 T C 1.869 176.595 174.700 0.045 0.000 1.039 215 T CA 1.871 63.994 62.100 0.038 0.000 1.153 215 T CB -0.341 68.568 68.868 0.069 0.000 0.863 215 T HN 0.290 nan 8.240 nan 0.000 0.428 216 L N 0.465 121.692 121.223 0.007 0.000 2.027 216 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 216 L C 2.706 179.624 176.870 0.080 0.000 1.074 216 L CA 1.461 56.325 54.840 0.040 0.000 0.745 216 L CB -0.441 41.613 42.059 -0.008 0.000 0.898 216 L HN 0.213 nan 8.230 nan 0.000 0.433 217 K N -0.440 119.977 120.400 0.028 0.000 2.057 217 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 217 K C 1.997 178.610 176.600 0.021 0.000 1.050 217 K CA 1.715 58.013 56.287 0.019 0.000 0.935 217 K CB 0.005 32.499 32.500 -0.010 0.000 0.715 217 K HN 0.173 nan 8.250 nan 0.000 0.439 218 T N 0.752 115.318 114.554 0.019 0.000 2.777 218 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 218 T C 1.363 176.078 174.700 0.025 0.000 1.040 218 T CA 1.309 63.411 62.100 0.003 0.000 1.141 218 T CB -0.385 68.470 68.868 -0.023 0.000 0.868 218 T HN 0.271 nan 8.240 nan 0.000 0.444 219 F N 2.317 122.233 119.950 -0.057 0.000 2.095 219 F HA -0.080 4.447 4.527 0.000 0.000 0.298 219 F C 2.458 178.235 175.800 -0.039 0.000 1.104 219 F CA 1.212 59.182 58.000 -0.050 0.000 1.232 219 F CB -0.634 38.340 39.000 -0.043 0.000 0.987 219 F HN 0.144 nan 8.300 nan 0.000 0.475 220 A N -0.522 122.310 122.820 0.020 0.000 1.969 220 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 220 A C 2.071 179.586 177.584 -0.115 0.000 1.169 220 A CA 1.811 53.809 52.037 -0.064 0.000 0.635 220 A CB -0.598 18.428 19.000 0.043 0.000 0.810 220 A HN 0.581 nan 8.150 nan 0.000 0.445 221 E N -0.790 119.362 120.200 -0.079 0.000 2.389 221 E HA 0.010 4.360 4.350 -0.000 0.000 0.199 221 E C -0.399 176.157 176.600 -0.073 0.000 0.978 221 E CA -0.151 56.211 56.400 -0.062 0.000 0.912 221 E CB 0.153 29.833 29.700 -0.033 0.000 0.907 221 E HN 0.503 nan 8.360 nan 0.000 0.494 222 D N 1.556 121.899 120.400 -0.096 0.000 2.371 222 D HA -0.024 4.616 4.640 -0.000 0.000 0.256 222 D C -0.324 175.921 176.300 -0.090 0.000 1.193 222 D CA -0.053 53.899 54.000 -0.079 0.000 0.881 222 D CB 0.440 41.194 40.800 -0.077 0.000 1.143 222 D HN -0.159 nan 8.370 nan 0.000 0.473 223 N N 2.846 121.521 118.700 -0.042 0.000 2.508 223 N HA 0.003 4.743 4.740 -0.000 0.000 0.253 223 N C -1.044 174.462 175.510 -0.007 0.000 1.145 223 N CA -0.098 52.941 53.050 -0.019 0.000 0.973 223 N CB 0.199 38.699 38.487 0.022 0.000 1.305 223 N HN 0.200 nan 8.380 nan 0.000 0.506 224 S N 2.585 118.261 115.700 -0.039 0.000 2.510 224 S HA 0.333 4.803 4.470 -0.000 0.000 0.279 224 S C 1.263 175.858 174.600 -0.009 0.000 1.284 224 S CA -0.257 57.920 58.200 -0.038 0.000 1.059 224 S CB 0.528 63.682 63.200 -0.076 0.000 0.901 224 S HN 0.569 nan 8.310 nan 0.000 0.491 225 A N 4.107 126.910 122.820 -0.028 0.000 2.067 225 A HA 0.375 4.694 4.320 -0.000 0.000 0.217 225 A C 0.832 178.403 177.584 -0.022 0.000 1.156 225 A CA 0.742 52.728 52.037 -0.086 0.000 0.683 225 A CB -0.439 18.482 19.000 -0.133 0.000 0.808 225 A HN 1.621 nan 8.150 nan 0.000 0.455 226 S N -4.105 111.608 115.700 0.022 0.000 2.686 226 S HA 0.226 4.696 4.470 -0.000 0.000 0.273 226 S C 0.333 174.920 174.600 -0.022 0.000 1.060 226 S CA -0.068 58.163 58.200 0.051 0.000 0.845 226 S CB 0.350 63.630 63.200 0.133 0.000 1.086 226 S HN 0.323 nan 8.310 nan 0.000 0.461 227 V N 1.761 121.634 119.914 -0.069 0.000 2.343 227 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 227 V C 2.742 178.818 176.094 -0.030 0.000 1.051 227 V CA 2.619 64.891 62.300 -0.048 0.000 1.036 227 V CB -1.305 30.477 31.823 -0.069 0.000 0.654 227 V HN 0.885 nan 8.190 nan 0.000 0.451 228 Q N 0.514 120.300 119.800 -0.023 0.000 2.045 228 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 228 Q C 2.335 178.343 176.000 0.013 0.000 0.991 228 Q CA 2.376 58.179 55.803 -0.000 0.000 0.851 228 Q CB -0.801 27.937 28.738 -0.000 0.000 0.911 228 Q HN 0.659 nan 8.270 nan 0.000 0.418 229 A N -0.336 122.485 122.820 0.000 0.000 1.930 229 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 229 A C 2.254 179.853 177.584 0.026 0.000 1.175 229 A CA 1.783 53.827 52.037 0.010 0.000 0.627 229 A CB -0.841 18.146 19.000 -0.021 0.000 0.815 229 A HN 0.395 nan 8.150 nan 0.000 0.443 230 T N 0.884 115.430 114.554 -0.013 0.000 2.777 230 T HA -0.178 4.171 4.350 -0.000 0.000 0.266 230 T C 2.016 176.658 174.700 -0.097 0.000 1.040 230 T CA 1.956 64.033 62.100 -0.040 0.000 1.141 230 T CB -0.446 68.399 68.868 -0.039 0.000 0.868 230 T HN 0.746 nan 8.240 nan 0.000 0.444 231 M N -0.124 119.399 119.600 -0.128 0.000 2.229 231 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 231 M C 2.211 178.353 176.300 -0.264 0.000 1.063 231 M CA 1.625 56.719 55.300 -0.343 0.000 1.114 231 M CB -0.795 31.638 32.600 -0.279 0.000 1.387 231 M HN 0.171 nan 8.290 nan 0.000 0.420 232 Y N 1.605 121.809 120.300 -0.160 0.000 2.181 232 Y HA -0.116 4.433 4.550 -0.000 0.000 0.288 232 Y C 2.055 177.900 175.900 -0.092 0.000 1.146 232 Y CA 1.873 59.917 58.100 -0.093 0.000 1.164 232 Y CB -0.154 38.274 38.460 -0.054 0.000 0.982 232 Y HN 0.235 nan 8.280 nan 0.000 0.515 233 K N -0.379 119.995 120.400 -0.043 0.000 2.063 233 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 233 K C 2.076 178.571 176.600 -0.174 0.000 1.048 233 K CA 2.085 58.314 56.287 -0.096 0.000 0.928 233 K CB -0.266 32.215 32.500 -0.032 0.000 0.713 233 K HN 0.408 nan 8.250 nan 0.000 0.442 234 M N 0.259 119.731 119.600 -0.212 0.000 2.086 234 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 234 M C 2.474 178.704 176.300 -0.117 0.000 1.067 234 M CA 1.711 56.899 55.300 -0.186 0.000 1.116 234 M CB -0.391 31.996 32.600 -0.355 0.000 1.348 234 M HN 0.220 nan 8.290 nan 0.000 0.407 235 A N 1.114 123.845 122.820 -0.148 0.000 1.902 235 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 235 A C 1.990 179.453 177.584 -0.202 0.000 1.181 235 A CA 2.026 54.024 52.037 -0.065 0.000 0.623 235 A CB -0.950 18.017 19.000 -0.055 0.000 0.818 235 A HN 0.699 nan 8.150 nan 0.000 0.443 236 E N -0.328 119.656 120.200 -0.361 0.000 2.150 236 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 236 E C 1.919 178.417 176.600 -0.171 0.000 0.985 236 E CA 1.279 57.500 56.400 -0.298 0.000 0.814 236 E CB -0.432 29.050 29.700 -0.364 0.000 0.752 236 E HN 0.763 nan 8.360 nan 0.000 0.466 237 Q N 0.596 120.307 119.800 -0.148 0.000 2.079 237 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 237 Q C 2.350 178.279 176.000 -0.120 0.000 0.974 237 Q CA 1.372 57.108 55.803 -0.112 0.000 0.840 237 Q CB -0.088 28.592 28.738 -0.097 0.000 0.898 237 Q HN 0.395 nan 8.270 nan 0.000 0.430 238 I N 0.545 121.036 120.570 -0.131 0.000 2.226 238 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 238 I C 2.081 178.098 176.117 -0.167 0.000 1.100 238 I CA 1.038 62.235 61.300 -0.172 0.000 1.374 238 I CB -0.219 37.665 38.000 -0.193 0.000 1.057 238 I HN 0.189 nan 8.210 nan 0.000 0.413 239 L N 0.569 121.709 121.223 -0.138 0.000 2.079 239 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 239 L C 2.674 179.483 176.870 -0.102 0.000 1.081 239 L CA 1.315 56.082 54.840 -0.121 0.000 0.752 239 L CB -0.620 41.378 42.059 -0.102 0.000 0.896 239 L HN 0.255 nan 8.230 nan 0.000 0.433 240 A N -0.493 122.270 122.820 -0.095 0.000 2.119 240 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 240 A C 2.178 179.720 177.584 -0.070 0.000 1.152 240 A CA 0.839 52.833 52.037 -0.071 0.000 0.708 240 A CB -0.251 18.711 19.000 -0.063 0.000 0.805 240 A HN 0.334 nan 8.150 nan 0.000 0.460 241 R N -1.567 118.878 120.500 -0.092 0.000 2.397 241 R HA 0.165 4.505 4.340 -0.000 0.000 0.241 241 R C -0.224 176.022 176.300 -0.091 0.000 0.914 241 R CA 0.123 56.171 56.100 -0.086 0.000 1.071 241 R CB 0.444 30.684 30.300 -0.100 0.000 1.116 241 R HN 0.372 nan 8.270 nan 0.000 0.524 242 Q N 0.221 119.957 119.800 -0.107 0.000 2.526 242 Q HA 0.112 4.452 4.340 -0.000 0.000 0.238 242 Q C -0.312 175.634 176.000 -0.089 0.000 0.866 242 Q CA -0.206 55.538 55.803 -0.098 0.000 0.801 242 Q CB 1.221 29.859 28.738 -0.167 0.000 1.380 242 Q HN -0.138 nan 8.270 nan 0.000 0.446 243 Q N 2.939 122.716 119.800 -0.039 0.000 2.436 243 Q HA 0.081 4.421 4.340 -0.000 0.000 0.209 243 Q C 0.666 176.653 176.000 -0.022 0.000 0.965 243 Q CA 0.638 56.422 55.803 -0.031 0.000 0.910 243 Q CB 0.365 29.098 28.738 -0.008 0.000 0.980 243 Q HN 0.718 nan 8.270 nan 0.000 0.491 244 L N 0.952 122.179 121.223 0.006 0.000 2.591 244 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 244 L C 0.919 177.805 176.870 0.027 0.000 1.133 244 L CA -0.080 54.802 54.840 0.070 0.000 0.880 244 L CB 0.084 42.265 42.059 0.204 0.000 1.033 244 L HN 0.136 nan 8.230 nan 0.000 0.450 245 I N -4.511 115.957 120.570 -0.171 0.000 2.488 245 I HA 0.250 4.420 4.170 -0.000 0.000 0.299 245 I C 0.530 176.565 176.117 -0.136 0.000 0.984 245 I CA -0.438 60.700 61.300 -0.271 0.000 1.250 245 I CB 1.393 39.123 38.000 -0.450 0.000 1.389 245 I HN -0.025 nan 8.210 nan 0.000 0.488 246 E N 2.225 122.365 120.200 -0.101 0.000 2.201 246 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 246 E C 0.127 176.698 176.600 -0.048 0.000 0.957 246 E CA 0.709 57.074 56.400 -0.059 0.000 0.858 246 E CB 0.584 30.260 29.700 -0.040 0.000 0.816 246 E HN 0.900 nan 8.360 nan 0.000 0.475 247 T N -1.872 112.653 114.554 -0.048 0.000 2.883 247 T HA 0.588 4.938 4.350 -0.000 0.000 0.301 247 T C -0.718 173.976 174.700 -0.010 0.000 1.158 247 T CA -0.886 61.200 62.100 -0.023 0.000 1.007 247 T CB 2.219 71.083 68.868 -0.007 0.000 1.186 247 T HN -0.172 nan 8.240 nan 0.000 0.499 248 V N 1.522 121.444 119.914 0.013 0.000 2.588 248 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 248 V C -0.679 175.454 176.094 0.065 0.000 1.042 248 V CA -0.792 61.536 62.300 0.048 0.000 0.877 248 V CB 1.669 33.527 31.823 0.059 0.000 0.996 248 V HN 1.015 nan 8.190 nan 0.000 0.425 249 E N 3.668 123.880 120.200 0.019 0.000 2.187 249 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 249 E C -1.798 174.772 176.600 -0.050 0.000 0.896 249 E CA -0.600 55.818 56.400 0.028 0.000 0.766 249 E CB 2.386 32.082 29.700 -0.007 0.000 1.142 249 E HN 0.614 nan 8.360 nan 0.000 0.408 250 Y N 0.696 121.016 120.300 0.034 0.000 2.429 250 Y HA 0.399 4.949 4.550 -0.000 0.000 0.342 250 Y C -0.028 175.883 175.900 0.018 0.000 1.004 250 Y CA -0.659 57.459 58.100 0.031 0.000 1.075 250 Y CB 2.440 40.918 38.460 0.029 0.000 1.214 250 Y HN 0.382 nan 8.280 nan 0.000 0.455 251 S N 4.773 120.555 115.700 0.138 0.000 2.707 251 S HA 0.647 5.117 4.470 -0.000 0.000 0.312 251 S C -1.580 173.071 174.600 0.084 0.000 1.116 251 S CA -0.545 57.704 58.200 0.083 0.000 1.078 251 S CB -0.027 63.191 63.200 0.029 0.000 0.997 251 S HN 0.596 nan 8.310 nan 0.000 0.477 252 L N 6.981 128.247 121.223 0.071 0.000 2.372 252 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 252 L C -2.300 174.567 176.870 -0.005 0.000 0.988 252 L CA -2.144 52.722 54.840 0.043 0.000 0.833 252 L CB 2.395 44.486 42.059 0.053 0.000 1.236 252 L HN 0.460 nan 8.230 nan 0.000 0.410 253 P HA 0.084 nan 4.420 nan 0.000 0.278 253 P C -1.041 176.200 177.300 -0.098 0.000 1.238 253 P CA -0.502 62.558 63.100 -0.066 0.000 0.794 253 P CB 1.173 32.832 31.700 -0.068 0.000 0.955 254 N N 2.405 121.001 118.700 -0.173 0.000 2.558 254 N HA 0.099 4.839 4.740 -0.000 0.000 0.233 254 N C -0.659 174.534 175.510 -0.527 0.000 1.038 254 N CA -0.216 52.673 53.050 -0.268 0.000 0.934 254 N CB -0.060 38.280 38.487 -0.245 0.000 1.175 254 N HN 0.161 nan 8.380 nan 0.000 0.512 255 K N 3.490 123.734 120.400 -0.261 0.000 2.250 255 K HA 0.167 4.487 4.320 -0.000 0.000 0.285 255 K C -0.306 176.245 176.600 -0.082 0.000 1.097 255 K CA -0.530 55.637 56.287 -0.199 0.000 0.913 255 K CB 0.473 32.954 32.500 -0.032 0.000 1.179 255 K HN 0.473 nan 8.250 nan 0.000 0.462 256 H N 2.092 121.161 119.070 -0.001 0.000 2.652 256 H HA 0.065 4.621 4.556 -0.000 0.000 0.349 256 H C -0.587 174.705 175.328 -0.060 0.000 1.099 256 H CA 0.176 56.260 56.048 0.059 0.000 1.417 256 H CB 0.445 30.219 29.762 0.020 0.000 1.457 256 H HN 0.400 nan 8.280 nan 0.000 0.568 257 Y N 2.433 122.847 120.300 0.190 0.000 2.388 257 Y HA 0.161 4.711 4.550 -0.000 0.000 0.328 257 Y C -0.404 175.812 175.900 0.526 0.000 0.963 257 Y CA -0.645 57.576 58.100 0.202 0.000 1.240 257 Y CB 0.422 38.903 38.460 0.035 0.000 1.118 257 Y HN 0.378 nan 8.280 nan 0.000 0.484 258 F N 1.938 122.100 119.950 0.354 0.000 2.394 258 F HA 0.305 4.832 4.527 -0.000 0.000 0.340 258 F C 0.886 176.857 175.800 0.285 0.000 1.105 258 F CA -1.739 56.431 58.000 0.284 0.000 1.124 258 F CB 0.773 39.852 39.000 0.133 0.000 1.145 258 F HN 0.457 nan 8.300 nan 0.000 0.505 259 E N 2.552 122.925 120.200 0.289 0.000 2.408 259 E HA 0.237 4.587 4.350 -0.000 0.000 0.259 259 E C -0.695 175.889 176.600 -0.027 0.000 1.110 259 E CA 0.028 56.341 56.400 -0.145 0.000 0.929 259 E CB 0.891 30.501 29.700 -0.149 0.000 0.971 259 E HN 0.371 nan 8.360 nan 0.000 0.438 260 I N 1.919 122.421 120.570 -0.113 0.000 2.411 260 I HA 0.094 4.263 4.170 -0.000 0.000 0.284 260 I C -0.400 175.724 176.117 0.011 0.000 1.012 260 I CA -0.747 60.559 61.300 0.010 0.000 1.119 260 I CB 1.383 39.407 38.000 0.040 0.000 1.261 260 I HN 0.343 nan 8.210 nan 0.000 0.448 261 D N 7.285 127.730 120.400 0.074 0.000 2.338 261 D HA 0.190 4.830 4.640 -0.000 0.000 0.255 261 D C 0.296 176.708 176.300 0.186 0.000 1.237 261 D CA 0.236 54.296 54.000 0.099 0.000 0.883 261 D CB 1.116 41.990 40.800 0.123 0.000 1.087 261 D HN 0.484 nan 8.370 nan 0.000 0.485 262 L N 2.921 124.152 121.223 0.013 0.000 2.769 262 L HA 0.035 4.375 4.340 -0.000 0.000 0.240 262 L C 2.007 178.639 176.870 -0.398 0.000 1.163 262 L CA -0.095 54.592 54.840 -0.256 0.000 0.962 262 L CB 0.106 42.020 42.059 -0.240 0.000 1.258 262 L HN 0.331 nan 8.230 nan 0.000 0.513 263 S N -0.218 115.416 115.700 -0.110 0.000 2.507 263 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 263 S C 1.694 176.266 174.600 -0.046 0.000 0.988 263 S CA 0.102 58.256 58.200 -0.076 0.000 0.944 263 S CB -0.458 62.749 63.200 0.012 0.000 0.762 263 S HN 0.706 nan 8.310 nan 0.000 0.526 264 W N 1.632 122.961 121.300 0.048 0.000 2.525 264 W HA 0.147 4.807 4.660 -0.000 0.000 0.259 264 W C 0.553 177.118 176.519 0.076 0.000 1.253 264 W CA 0.407 57.781 57.345 0.050 0.000 1.262 264 W CB -0.947 28.543 29.460 0.049 0.000 1.122 264 W HN 0.471 nan 8.180 nan 0.000 0.607 265 H N 1.768 120.367 119.070 -0.784 0.000 2.638 265 H HA 0.246 4.802 4.556 -0.000 0.000 0.303 265 H C 0.544 175.654 175.328 -0.363 0.000 1.034 265 H CA -0.648 54.992 56.048 -0.681 0.000 1.225 265 H CB 0.292 29.300 29.762 -1.258 0.000 1.394 265 H HN -0.045 nan 8.280 nan 0.000 0.477 266 K N 3.845 123.956 120.400 -0.481 0.000 3.012 266 K HA -0.246 4.073 4.320 -0.000 0.000 0.259 266 K C 0.886 177.385 176.600 -0.168 0.000 0.989 266 K CA 0.781 56.883 56.287 -0.309 0.000 0.728 266 K CB -1.515 30.779 32.500 -0.342 0.000 1.260 266 K HN 1.136 nan 8.250 nan 0.000 0.480 267 G N 0.125 108.843 108.800 -0.135 0.000 2.179 267 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.257 267 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.257 267 G C 0.193 175.042 174.900 -0.085 0.000 1.010 267 G CA 0.407 45.456 45.100 -0.084 0.000 0.736 267 G HN 0.332 nan 8.290 nan 0.000 0.513 268 L N 0.184 121.337 121.223 -0.117 0.000 2.490 268 L HA 0.198 4.537 4.340 -0.000 0.000 0.274 268 L C 0.480 177.304 176.870 -0.076 0.000 1.201 268 L CA 0.032 54.817 54.840 -0.092 0.000 0.869 268 L CB 0.642 42.636 42.059 -0.109 0.000 1.123 268 L HN 0.141 nan 8.230 nan 0.000 0.484 269 Q N 3.555 123.325 119.800 -0.050 0.000 2.398 269 Q HA 0.187 4.527 4.340 -0.000 0.000 0.251 269 Q C -0.370 175.608 176.000 -0.036 0.000 0.999 269 Q CA -0.028 55.754 55.803 -0.035 0.000 0.874 269 Q CB 1.205 29.930 28.738 -0.021 0.000 1.215 269 Q HN 0.454 nan 8.270 nan 0.000 0.470 270 N N 1.000 119.671 118.700 -0.047 0.000 2.307 270 N HA 0.021 4.761 4.740 -0.000 0.000 0.248 270 N C -1.100 174.351 175.510 -0.097 0.000 1.322 270 N CA 0.073 53.081 53.050 -0.070 0.000 0.861 270 N CB 0.869 39.305 38.487 -0.084 0.000 1.303 270 N HN 0.481 nan 8.380 nan 0.000 0.498 271 T N -4.008 110.514 114.554 -0.053 0.000 2.930 271 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 271 T C 0.954 175.658 174.700 0.006 0.000 1.052 271 T CA -0.096 61.979 62.100 -0.041 0.000 1.017 271 T CB 1.665 70.525 68.868 -0.013 0.000 1.137 271 T HN 0.230 nan 8.240 nan 0.000 0.511 272 G N 1.861 110.687 108.800 0.043 0.000 2.583 272 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.292 272 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.292 272 G C 0.770 175.723 174.900 0.087 0.000 1.203 272 G CA 0.505 45.653 45.100 0.080 0.000 0.987 272 G HN 0.928 nan 8.290 nan 0.000 0.554 273 K N 1.129 121.571 120.400 0.070 0.000 2.362 273 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 273 K C 1.951 178.588 176.600 0.062 0.000 1.046 273 K CA 1.454 57.782 56.287 0.069 0.000 0.952 273 K CB -0.202 32.326 32.500 0.046 0.000 0.753 273 K HN 0.508 nan 8.250 nan 0.000 0.466 274 N N 0.650 119.376 118.700 0.043 0.000 2.336 274 N HA 0.047 4.787 4.740 -0.000 0.000 0.189 274 N C -0.213 175.311 175.510 0.023 0.000 1.113 274 N CA -0.331 52.736 53.050 0.028 0.000 0.858 274 N CB 0.495 38.986 38.487 0.007 0.000 0.970 274 N HN 0.071 nan 8.380 nan 0.000 0.471 275 A N 0.963 123.803 122.820 0.033 0.000 2.484 275 A HA 0.097 4.417 4.320 -0.000 0.000 0.268 275 A C 0.626 178.288 177.584 0.131 0.000 1.114 275 A CA 0.202 52.215 52.037 -0.041 0.000 0.780 275 A CB 0.252 19.193 19.000 -0.099 0.000 1.061 275 A HN 0.310 nan 8.150 nan 0.000 0.505 276 E N 1.546 121.789 120.200 0.073 0.000 2.475 276 E HA 0.136 4.486 4.350 -0.000 0.000 0.205 276 E C -0.571 176.203 176.600 0.292 0.000 0.822 276 E CA 0.131 56.658 56.400 0.213 0.000 1.240 276 E CB 0.755 30.523 29.700 0.113 0.000 1.222 276 E HN 0.491 nan 8.360 nan 0.000 0.581 277 V N 2.349 122.335 119.914 0.121 0.000 2.435 277 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 277 V C -0.863 175.295 176.094 0.106 0.000 1.030 277 V CA -0.355 62.051 62.300 0.176 0.000 0.881 277 V CB 0.721 32.592 31.823 0.080 0.000 0.983 277 V HN 0.037 nan 8.190 nan 0.000 0.445 278 F N 1.755 121.787 119.950 0.136 0.000 2.593 278 F HA 0.793 5.320 4.527 -0.000 0.000 0.320 278 F C 0.319 176.203 175.800 0.140 0.000 1.060 278 F CA -0.976 57.130 58.000 0.176 0.000 0.940 278 F CB 1.961 41.117 39.000 0.260 0.000 1.268 278 F HN 0.473 nan 8.300 nan 0.000 0.475 279 A N 2.780 125.785 122.820 0.309 0.000 2.273 279 A HA 0.703 5.023 4.320 -0.000 0.000 0.320 279 A C -2.779 174.774 177.584 -0.051 0.000 1.358 279 A CA -1.722 50.389 52.037 0.122 0.000 0.910 279 A CB -0.133 18.929 19.000 0.103 0.000 1.159 279 A HN 0.346 nan 8.150 nan 0.000 0.526 280 P HA 0.158 nan 4.420 nan 0.000 0.271 280 P C -0.700 176.316 177.300 -0.474 0.000 1.216 280 P CA 0.146 62.831 63.100 -0.692 0.000 0.771 280 P CB 0.625 31.954 31.700 -0.619 0.000 0.864 281 Q N 1.785 121.260 119.800 -0.541 0.000 2.325 281 Q HA 0.232 4.572 4.340 -0.000 0.000 0.262 281 Q C 0.842 176.674 176.000 -0.281 0.000 0.968 281 Q CA -0.142 55.405 55.803 -0.426 0.000 0.877 281 Q CB 1.499 29.864 28.738 -0.621 0.000 1.253 281 Q HN 0.369 nan 8.270 nan 0.000 0.448 282 S N 2.023 117.608 115.700 -0.192 0.000 2.383 282 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 282 S C 0.301 174.844 174.600 -0.096 0.000 1.026 282 S CA 1.494 59.617 58.200 -0.128 0.000 0.981 282 S CB 0.096 63.243 63.200 -0.090 0.000 0.818 282 S HN 0.800 nan 8.310 nan 0.000 0.472 283 D N -0.721 119.629 120.400 -0.082 0.000 2.623 283 D HA 0.471 5.111 4.640 -0.000 0.000 0.241 283 D C -2.923 173.366 176.300 -0.018 0.000 1.241 283 D CA -1.548 52.429 54.000 -0.038 0.000 0.788 283 D CB 0.529 41.315 40.800 -0.024 0.000 1.413 283 D HN -0.069 nan 8.370 nan 0.000 0.429 284 P HA 0.280 nan 4.420 nan 0.000 0.293 284 P C -1.039 176.321 177.300 0.100 0.000 1.298 284 P CA -0.559 62.572 63.100 0.052 0.000 0.757 284 P CB 0.355 32.096 31.700 0.069 0.000 1.262 285 N N -2.290 116.457 118.700 0.078 0.000 2.308 285 N HA 0.283 5.022 4.740 -0.000 0.000 0.283 285 N C -0.197 175.347 175.510 0.057 0.000 1.105 285 N CA -0.664 52.399 53.050 0.022 0.000 0.840 285 N CB 1.432 39.849 38.487 -0.117 0.000 1.633 285 N HN 0.497 nan 8.380 nan 0.000 0.476 286 G N 0.100 108.943 108.800 0.072 0.000 2.554 286 G HA2 0.386 4.346 3.960 -0.000 0.000 0.238 286 G HA3 0.386 4.346 3.960 -0.000 0.000 0.238 286 G C -0.766 174.109 174.900 -0.042 0.000 1.259 286 G CA -0.186 44.929 45.100 0.026 0.000 0.843 286 G HN 0.525 nan 8.290 nan 0.000 0.582 287 L N 2.119 123.327 121.223 -0.026 0.000 2.439 287 L HA 0.549 4.889 4.340 -0.000 0.000 0.270 287 L C -1.111 175.749 176.870 -0.016 0.000 0.972 287 L CA -0.814 54.012 54.840 -0.024 0.000 0.836 287 L CB 1.745 43.795 42.059 -0.014 0.000 1.255 287 L HN 0.339 nan 8.230 nan 0.000 0.404 288 I N 4.354 124.917 120.570 -0.011 0.000 2.436 288 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 288 I C -0.400 175.735 176.117 0.029 0.000 1.010 288 I CA -0.618 60.681 61.300 -0.001 0.000 1.098 288 I CB 1.679 39.669 38.000 -0.018 0.000 1.266 288 I HN 0.619 nan 8.210 nan 0.000 0.434 289 K N 5.041 125.463 120.400 0.037 0.000 2.426 289 K HA 0.818 5.138 4.320 -0.000 0.000 0.251 289 K C -1.036 175.608 176.600 0.073 0.000 0.941 289 K CA -0.575 55.748 56.287 0.060 0.000 0.808 289 K CB 2.900 35.424 32.500 0.040 0.000 1.265 289 K HN 0.860 nan 8.250 nan 0.000 0.432 290 C N -1.134 118.230 119.300 0.106 0.000 3.239 290 C HA 0.645 5.105 4.460 -0.000 0.000 0.329 290 C C -0.952 174.111 174.990 0.122 0.000 1.252 290 C CA -0.611 58.473 59.018 0.111 0.000 1.323 290 C CB 1.299 29.119 27.740 0.133 0.000 1.663 290 C HN 0.749 nan 8.230 nan 0.000 0.487 291 T N 2.507 117.119 114.554 0.097 0.000 2.792 291 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 291 T C -0.421 174.335 174.700 0.092 0.000 0.990 291 T CA -0.331 61.818 62.100 0.081 0.000 0.960 291 T CB 1.409 70.306 68.868 0.048 0.000 0.939 291 T HN 0.816 nan 8.240 nan 0.000 0.439 292 V N 2.719 122.682 119.914 0.082 0.000 2.495 292 V HA 0.861 4.981 4.120 -0.000 0.000 0.298 292 V C 0.642 176.753 176.094 0.029 0.000 1.031 292 V CA -0.491 61.852 62.300 0.071 0.000 0.871 292 V CB 1.738 33.559 31.823 -0.002 0.000 0.988 292 V HN 1.037 nan 8.190 nan 0.000 0.432 293 G N 3.733 112.554 108.800 0.036 0.000 3.140 293 G HA2 0.635 4.595 3.960 -0.000 0.000 0.271 293 G HA3 0.635 4.595 3.960 -0.000 0.000 0.271 293 G C -0.931 173.975 174.900 0.009 0.000 1.370 293 G CA -0.964 44.144 45.100 0.013 0.000 1.014 293 G HN 0.522 nan 8.290 nan 0.000 0.541 294 R N -0.196 120.305 120.500 0.001 0.000 2.536 294 R HA 0.484 4.824 4.340 -0.000 0.000 0.279 294 R C 0.570 176.878 176.300 0.014 0.000 1.001 294 R CA -0.343 55.758 56.100 0.001 0.000 1.027 294 R CB 1.535 31.828 30.300 -0.011 0.000 1.096 294 R HN 0.690 nan 8.270 nan 0.000 0.502 295 S N 0.000 115.711 115.700 0.019 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.213 58.200 0.022 0.000 1.107 295 S CB 0.000 63.215 63.200 0.026 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517