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 1hxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TNRLQGKVAL VTGGASGVGL EVVKLLLGEG AKVAFSDINE AAGQQLAAEL DATA SEQUENCE GERSMFVRHD VSSEADWTLV MAAVQRRLGT LNVLVNNAGI LLPGDMETGR DATA SEQUENCE LEDFSRLLKI NTESVFIGCQ QGIAAMKETG GSIINMASVS SWLPIEQYAG DATA SEQUENCE YSASKAAVSA LTRAAALSCR KQGYAIRVNS IHPDGIYTPM MQASLPKGVS DATA SEQUENCE KEMVLHDPKL NRAGRAYMPE RIAQLVLFLA SDESSVMSGS ELHADNSILG DATA SEQUENCE MGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.015 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 N N 1.566 120.275 118.700 0.015 0.000 2.458 2 N HA 0.256 4.997 4.740 0.001 0.000 0.274 2 N C 1.093 176.612 175.510 0.014 0.000 1.242 2 N CA -0.411 52.647 53.050 0.014 0.000 0.904 2 N CB -0.261 38.233 38.487 0.012 0.000 1.206 2 N HN 0.468 nan 8.380 nan 0.000 0.510 3 R N 0.461 120.971 120.500 0.017 0.000 2.105 3 R HA 0.040 4.381 4.340 0.001 0.000 0.239 3 R C 0.355 176.664 176.300 0.015 0.000 1.135 3 R CA 1.095 57.206 56.100 0.018 0.000 0.967 3 R CB -0.005 30.309 30.300 0.023 0.000 0.861 3 R HN 0.305 nan 8.270 nan 0.000 0.442 4 L N 1.037 122.269 121.223 0.016 0.000 2.928 4 L HA 0.151 4.492 4.340 0.001 0.000 0.246 4 L C 1.791 178.668 176.870 0.013 0.000 1.239 4 L CA -0.154 54.694 54.840 0.013 0.000 1.035 4 L CB 0.287 42.355 42.059 0.015 0.000 1.360 4 L HN 0.338 nan 8.230 nan 0.000 0.529 5 Q N 1.293 121.101 119.800 0.012 0.000 2.152 5 Q HA -0.186 4.155 4.340 0.001 0.000 0.206 5 Q C 1.824 177.830 176.000 0.010 0.000 0.985 5 Q CA 1.986 57.796 55.803 0.012 0.000 0.863 5 Q CB 0.008 28.753 28.738 0.010 0.000 0.904 5 Q HN 0.564 nan 8.270 nan 0.000 0.422 6 G N -0.041 108.763 108.800 0.007 0.000 3.088 6 G HA2 0.018 3.978 3.960 0.001 0.000 0.212 6 G HA3 0.018 3.978 3.960 0.001 0.000 0.212 6 G C -0.192 174.711 174.900 0.005 0.000 1.173 6 G CA -0.336 44.768 45.100 0.005 0.000 0.779 6 G HN -0.018 nan 8.290 nan 0.000 0.540 7 K N 0.590 120.995 120.400 0.008 0.000 2.143 7 K HA 0.524 4.845 4.320 0.001 0.000 0.272 7 K C -0.732 175.877 176.600 0.015 0.000 1.001 7 K CA -0.600 55.692 56.287 0.009 0.000 0.915 7 K CB 2.322 34.828 32.500 0.010 0.000 1.047 7 K HN -0.120 nan 8.250 nan 0.000 0.458 8 V N 1.727 121.651 119.914 0.015 0.000 2.443 8 V HA 0.559 4.680 4.120 0.001 0.000 0.293 8 V C -0.414 175.697 176.094 0.028 0.000 1.021 8 V CA -1.007 61.306 62.300 0.021 0.000 0.848 8 V CB 1.486 33.318 31.823 0.014 0.000 0.998 8 V HN 0.854 nan 8.190 nan 0.000 0.424 9 A N 4.755 127.599 122.820 0.040 0.000 2.380 9 A HA 0.979 5.300 4.320 0.001 0.000 0.315 9 A C -1.353 176.272 177.584 0.068 0.000 1.101 9 A CA -0.651 51.418 52.037 0.053 0.000 0.771 9 A CB 1.785 20.817 19.000 0.054 0.000 1.287 9 A HN 0.842 nan 8.150 nan 0.000 0.436 10 L N 2.013 123.284 121.223 0.081 0.000 2.356 10 L HA 0.724 5.065 4.340 0.001 0.000 0.277 10 L C -1.267 175.675 176.870 0.120 0.000 0.996 10 L CA -0.332 54.565 54.840 0.094 0.000 0.822 10 L CB 1.936 44.047 42.059 0.087 0.000 1.256 10 L HN 0.389 nan 8.230 nan 0.000 0.413 11 V N 3.766 123.764 119.914 0.140 0.000 2.376 11 V HA 0.480 4.601 4.120 0.001 0.000 0.287 11 V C 0.308 176.493 176.094 0.152 0.000 1.015 11 V CA -0.351 62.034 62.300 0.142 0.000 0.834 11 V CB 1.526 33.426 31.823 0.128 0.000 1.001 11 V HN 0.901 nan 8.190 nan 0.000 0.428 12 T N 0.826 115.451 114.554 0.120 0.000 2.882 12 T HA 0.536 4.887 4.350 0.001 0.000 0.287 12 T C 1.113 175.867 174.700 0.090 0.000 1.014 12 T CA 0.364 62.506 62.100 0.071 0.000 1.049 12 T CB 1.388 70.263 68.868 0.011 0.000 1.001 12 T HN 1.917 nan 8.240 nan 0.000 0.525 13 G N 0.582 109.431 108.800 0.082 0.000 2.305 13 G HA2 -0.132 3.829 3.960 0.001 0.000 0.287 13 G HA3 -0.132 3.829 3.960 0.001 0.000 0.287 13 G C 0.759 175.739 174.900 0.132 0.000 1.036 13 G CA 0.124 45.283 45.100 0.098 0.000 0.887 13 G HN 1.470 nan 8.290 nan 0.000 0.505 14 G N -1.095 107.843 108.800 0.230 0.000 3.141 14 G HA2 0.480 4.440 3.960 0.001 0.000 0.218 14 G HA3 0.480 4.440 3.960 0.001 0.000 0.218 14 G C 1.274 176.251 174.900 0.130 0.000 1.170 14 G CA 1.118 46.332 45.100 0.189 0.000 0.769 14 G HN 1.396 nan 8.290 nan 0.000 0.546 15 A N 0.129 123.085 122.820 0.227 0.000 2.275 15 A HA 0.580 4.900 4.320 0.001 0.000 0.212 15 A C 1.160 178.768 177.584 0.040 0.000 1.201 15 A CA 0.804 52.934 52.037 0.155 0.000 0.843 15 A CB 0.021 19.151 19.000 0.217 0.000 0.873 15 A HN 0.770 nan 8.150 nan 0.000 0.492 16 S N -3.515 112.200 115.700 0.025 0.000 2.615 16 S HA 0.661 5.131 4.470 0.001 0.000 0.269 16 S C 0.435 175.033 174.600 -0.002 0.000 1.161 16 S CA 0.237 58.437 58.200 -0.001 0.000 0.817 16 S CB 0.708 63.908 63.200 0.000 0.000 1.131 16 S HN 2.024 nan 8.310 nan 0.000 0.467 17 G N 0.684 109.476 108.800 -0.013 0.000 2.564 17 G HA2 -0.246 3.714 3.960 0.001 0.000 0.273 17 G HA3 -0.246 3.714 3.960 0.001 0.000 0.273 17 G C 0.769 175.674 174.900 0.009 0.000 1.242 17 G CA 0.337 45.434 45.100 -0.004 0.000 0.951 17 G HN 1.638 nan 8.290 nan 0.000 0.564 18 V N 1.774 121.701 119.914 0.023 0.000 2.332 18 V HA -0.078 4.043 4.120 0.001 0.000 0.248 18 V C 3.257 179.363 176.094 0.020 0.000 1.055 18 V CA 3.461 65.779 62.300 0.030 0.000 1.038 18 V CB -1.387 30.460 31.823 0.041 0.000 0.651 18 V HN 1.463 nan 8.190 nan 0.000 0.450 19 G N -0.086 108.727 108.800 0.022 0.000 2.446 19 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 19 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 19 G C 1.583 176.465 174.900 -0.031 0.000 1.168 19 G CA 1.267 46.378 45.100 0.019 0.000 0.771 19 G HN 0.463 nan 8.290 nan 0.000 0.551 20 L N 0.553 121.746 121.223 -0.050 0.000 2.046 20 L HA 0.011 4.352 4.340 0.001 0.000 0.208 20 L C 2.526 179.341 176.870 -0.091 0.000 1.077 20 L CA 2.001 56.772 54.840 -0.116 0.000 0.747 20 L CB -0.464 41.542 42.059 -0.088 0.000 0.896 20 L HN 0.118 nan 8.230 nan 0.000 0.432 21 E N -0.424 119.752 120.200 -0.039 0.000 2.153 21 E HA -0.139 4.212 4.350 0.001 0.000 0.194 21 E C 2.354 178.945 176.600 -0.016 0.000 0.988 21 E CA 1.391 57.779 56.400 -0.019 0.000 0.811 21 E CB -0.534 29.172 29.700 0.009 0.000 0.746 21 E HN 0.451 nan 8.360 nan 0.000 0.466 22 V N 1.009 120.916 119.914 -0.011 0.000 2.343 22 V HA -0.217 3.903 4.120 0.001 0.000 0.247 22 V C 2.570 178.650 176.094 -0.023 0.000 1.051 22 V CA 1.258 63.558 62.300 -0.001 0.000 1.036 22 V CB -0.545 31.288 31.823 0.017 0.000 0.654 22 V HN 0.061 nan 8.190 nan 0.000 0.451 23 V N -0.133 119.737 119.914 -0.072 0.000 2.255 23 V HA -0.323 3.797 4.120 0.001 0.000 0.247 23 V C 2.460 178.503 176.094 -0.086 0.000 1.051 23 V CA 2.265 64.496 62.300 -0.115 0.000 1.018 23 V CB -0.716 30.917 31.823 -0.317 0.000 0.641 23 V HN 0.542 nan 8.190 nan 0.000 0.445 24 K N -0.426 119.920 120.400 -0.089 0.000 2.057 24 K HA -0.102 4.219 4.320 0.001 0.000 0.207 24 K C 2.123 178.710 176.600 -0.021 0.000 1.049 24 K CA 1.302 57.556 56.287 -0.055 0.000 0.931 24 K CB -0.301 32.169 32.500 -0.051 0.000 0.714 24 K HN 0.360 nan 8.250 nan 0.000 0.440 25 L N 0.874 122.092 121.223 -0.009 0.000 2.056 25 L HA -0.185 4.156 4.340 0.001 0.000 0.207 25 L C 2.345 179.223 176.870 0.013 0.000 1.078 25 L CA 1.016 55.861 54.840 0.009 0.000 0.749 25 L CB -0.390 41.682 42.059 0.021 0.000 0.901 25 L HN 0.179 nan 8.230 nan 0.000 0.433 26 L N -0.617 120.612 121.223 0.011 0.000 2.017 26 L HA -0.243 4.098 4.340 0.001 0.000 0.208 26 L C 2.527 179.407 176.870 0.016 0.000 1.073 26 L CA 1.202 56.053 54.840 0.017 0.000 0.745 26 L CB -0.437 41.634 42.059 0.021 0.000 0.894 26 L HN 0.250 nan 8.230 nan 0.000 0.432 27 L N -0.433 120.796 121.223 0.010 0.000 2.042 27 L HA -0.172 4.169 4.340 0.001 0.000 0.210 27 L C 2.575 179.453 176.870 0.013 0.000 1.076 27 L CA 1.472 56.319 54.840 0.013 0.000 0.749 27 L CB -1.084 40.979 42.059 0.006 0.000 0.893 27 L HN 0.343 nan 8.230 nan 0.000 0.432 28 G N -1.103 107.703 108.800 0.010 0.000 2.509 28 G HA2 -0.163 3.798 3.960 0.001 0.000 0.218 28 G HA3 -0.163 3.798 3.960 0.001 0.000 0.218 28 G C 1.299 176.208 174.900 0.016 0.000 1.124 28 G CA 0.272 45.379 45.100 0.012 0.000 0.776 28 G HN 0.272 nan 8.290 nan 0.000 0.547 29 E N -0.062 120.149 120.200 0.018 0.000 2.465 29 E HA 0.219 4.569 4.350 0.001 0.000 0.195 29 E C 1.604 178.215 176.600 0.018 0.000 1.028 29 E CA 0.432 56.844 56.400 0.020 0.000 0.899 29 E CB 0.366 30.081 29.700 0.024 0.000 1.032 29 E HN 0.401 nan 8.360 nan 0.000 0.468 30 G N 1.003 109.814 108.800 0.018 0.000 2.176 30 G HA2 -0.256 3.705 3.960 0.001 0.000 0.232 30 G HA3 -0.256 3.705 3.960 0.001 0.000 0.232 30 G C 0.583 175.495 174.900 0.019 0.000 0.986 30 G CA 0.064 45.175 45.100 0.017 0.000 0.643 30 G HN 0.489 nan 8.290 nan 0.000 0.522 31 A N -0.124 122.708 122.820 0.021 0.000 2.296 31 A HA 0.703 5.024 4.320 0.001 0.000 0.264 31 A C 0.525 178.127 177.584 0.029 0.000 1.097 31 A CA 0.299 52.350 52.037 0.023 0.000 0.811 31 A CB 0.433 19.448 19.000 0.025 0.000 1.072 31 A HN 0.391 nan 8.150 nan 0.000 0.495 32 K N -0.165 120.254 120.400 0.032 0.000 2.159 32 K HA 0.577 4.898 4.320 0.001 0.000 0.266 32 K C -1.534 175.099 176.600 0.054 0.000 0.975 32 K CA -0.398 55.914 56.287 0.041 0.000 0.865 32 K CB 1.807 34.326 32.500 0.032 0.000 1.087 32 K HN 0.332 nan 8.250 nan 0.000 0.446 33 V N 2.015 121.977 119.914 0.081 0.000 2.532 33 V HA 0.381 4.501 4.120 0.001 0.000 0.294 33 V C -0.548 175.657 176.094 0.185 0.000 1.036 33 V CA -1.062 61.306 62.300 0.114 0.000 0.876 33 V CB 1.508 33.392 31.823 0.103 0.000 1.012 33 V HN 0.923 nan 8.190 nan 0.000 0.432 34 A N 5.391 128.297 122.820 0.143 0.000 2.304 34 A HA 1.007 5.327 4.320 0.001 0.000 0.301 34 A C -0.699 177.028 177.584 0.238 0.000 1.132 34 A CA -0.298 51.812 52.037 0.121 0.000 0.819 34 A CB 0.691 19.686 19.000 -0.008 0.000 1.094 34 A HN 1.245 nan 8.150 nan 0.000 0.492 35 F N 0.064 120.012 119.950 -0.003 0.000 2.631 35 F HA 0.788 5.315 4.527 0.001 0.000 0.308 35 F C -0.116 175.627 175.800 -0.095 0.000 1.097 35 F CA -0.488 57.519 58.000 0.012 0.000 0.952 35 F CB 1.455 40.511 39.000 0.094 0.000 1.307 35 F HN 0.647 nan 8.300 nan 0.000 0.450 36 S N 0.649 116.327 115.700 -0.036 0.000 2.634 36 S HA 0.796 5.266 4.470 0.001 0.000 0.296 36 S C -1.837 172.845 174.600 0.137 0.000 1.104 36 S CA -0.516 57.532 58.200 -0.253 0.000 0.920 36 S CB 2.438 65.502 63.200 -0.226 0.000 1.111 36 S HN 1.046 nan 8.310 nan 0.000 0.493 37 D N -0.524 119.996 120.400 0.201 0.000 2.720 37 D HA 0.167 4.807 4.640 0.001 0.000 0.239 37 D C 0.749 177.179 176.300 0.217 0.000 1.218 37 D CA -0.432 53.725 54.000 0.263 0.000 0.748 37 D CB 1.588 42.619 40.800 0.385 0.000 1.387 37 D HN 0.685 nan 8.370 nan 0.000 0.438 38 I N -0.356 120.286 120.570 0.119 0.000 2.676 38 I HA 0.076 4.247 4.170 0.001 0.000 0.259 38 I C 0.769 176.943 176.117 0.095 0.000 1.194 38 I CA 0.500 61.853 61.300 0.087 0.000 1.473 38 I CB -0.151 37.877 38.000 0.046 0.000 1.096 38 I HN 0.012 nan 8.210 nan 0.000 0.443 39 N N 2.894 121.648 118.700 0.089 0.000 2.663 39 N HA 0.052 4.793 4.740 0.001 0.000 0.250 39 N C 0.626 176.126 175.510 -0.018 0.000 1.129 39 N CA 0.127 53.197 53.050 0.033 0.000 0.995 39 N CB 0.377 38.872 38.487 0.013 0.000 1.324 39 N HN 0.356 nan 8.380 nan 0.000 0.512 40 E N 1.382 121.581 120.200 -0.003 0.000 2.208 40 E HA -0.092 4.259 4.350 0.001 0.000 0.193 40 E C 1.476 177.917 176.600 -0.265 0.000 0.988 40 E CA 0.755 57.072 56.400 -0.138 0.000 0.828 40 E CB 0.157 29.910 29.700 0.089 0.000 0.763 40 E HN 0.668 nan 8.360 nan 0.000 0.478 41 A N 1.846 124.587 122.820 -0.132 0.000 1.858 41 A HA -0.139 4.182 4.320 0.001 0.000 0.216 41 A C 2.425 179.915 177.584 -0.156 0.000 1.190 41 A CA 1.825 53.792 52.037 -0.118 0.000 0.617 41 A CB -0.624 18.338 19.000 -0.063 0.000 0.827 41 A HN 0.290 nan 8.150 nan 0.000 0.443 42 A N -0.702 122.035 122.820 -0.140 0.000 1.897 42 A HA 0.199 4.519 4.320 0.001 0.000 0.215 42 A C 2.411 179.885 177.584 -0.182 0.000 1.181 42 A CA 1.794 53.762 52.037 -0.114 0.000 0.620 42 A CB -1.349 17.616 19.000 -0.059 0.000 0.821 42 A HN 0.724 nan 8.150 nan 0.000 0.443 43 G N -0.867 107.700 108.800 -0.389 0.000 2.421 43 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 43 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 43 G C 1.638 176.065 174.900 -0.788 0.000 1.171 43 G CA 1.348 46.033 45.100 -0.692 0.000 0.775 43 G HN 0.529 nan 8.290 nan 0.000 0.543 44 Q N -0.273 119.021 119.800 -0.842 0.000 2.123 44 Q HA -0.031 4.309 4.340 0.001 0.000 0.199 44 Q C 2.511 178.421 176.000 -0.149 0.000 0.966 44 Q CA 1.692 57.255 55.803 -0.400 0.000 0.845 44 Q CB -0.365 28.226 28.738 -0.245 0.000 0.907 44 Q HN 0.492 nan 8.270 nan 0.000 0.439 45 Q N -0.289 119.429 119.800 -0.136 0.000 2.084 45 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 45 Q C 1.822 177.820 176.000 -0.003 0.000 0.978 45 Q CA 1.543 57.314 55.803 -0.054 0.000 0.844 45 Q CB -0.551 28.155 28.738 -0.054 0.000 0.898 45 Q HN 0.466 nan 8.270 nan 0.000 0.426 46 L N -0.011 121.226 121.223 0.023 0.000 2.083 46 L HA 0.000 4.341 4.340 0.001 0.000 0.209 46 L C 2.011 179.002 176.870 0.202 0.000 1.083 46 L CA 2.124 57.024 54.840 0.100 0.000 0.752 46 L CB -0.901 41.236 42.059 0.129 0.000 0.899 46 L HN 0.243 nan 8.230 nan 0.000 0.433 47 A N -0.594 122.402 122.820 0.294 0.000 1.930 47 A HA -0.009 4.312 4.320 0.001 0.000 0.217 47 A C 2.451 180.122 177.584 0.145 0.000 1.175 47 A CA 1.421 53.640 52.037 0.304 0.000 0.627 47 A CB -1.015 18.113 19.000 0.213 0.000 0.815 47 A HN 0.552 nan 8.150 nan 0.000 0.443 48 A N 0.833 123.702 122.820 0.081 0.000 1.902 48 A HA -0.187 4.134 4.320 0.001 0.000 0.217 48 A C 1.974 179.585 177.584 0.046 0.000 1.181 48 A CA 1.911 53.977 52.037 0.048 0.000 0.623 48 A CB -0.576 18.438 19.000 0.022 0.000 0.818 48 A HN 0.786 nan 8.150 nan 0.000 0.443 49 E N -0.221 120.007 120.200 0.045 0.000 2.216 49 E HA -0.009 4.341 4.350 0.001 0.000 0.192 49 E C 1.607 178.228 176.600 0.036 0.000 0.988 49 E CA 0.866 57.285 56.400 0.032 0.000 0.834 49 E CB -0.369 29.343 29.700 0.020 0.000 0.772 49 E HN 0.536 nan 8.360 nan 0.000 0.479 50 L N 0.426 121.683 121.223 0.057 0.000 2.492 50 L HA 0.249 4.590 4.340 0.001 0.000 0.223 50 L C 1.034 177.938 176.870 0.057 0.000 1.132 50 L CA 0.368 55.239 54.840 0.051 0.000 0.850 50 L CB -0.318 41.778 42.059 0.062 0.000 0.966 50 L HN 0.451 nan 8.230 nan 0.000 0.454 51 G N 0.190 109.027 108.800 0.062 0.000 2.592 51 G HA2 -0.206 3.755 3.960 0.001 0.000 0.684 51 G HA3 -0.206 3.755 3.960 0.001 0.000 0.684 51 G C 0.090 175.025 174.900 0.058 0.000 1.291 51 G CA -0.269 44.861 45.100 0.050 0.000 0.891 51 G HN 0.222 nan 8.290 nan 0.000 0.544 52 E N -0.157 120.070 120.200 0.044 0.000 2.268 52 E HA -0.051 4.299 4.350 0.001 0.000 0.195 52 E C 2.411 179.038 176.600 0.044 0.000 0.995 52 E CA 1.027 57.450 56.400 0.039 0.000 0.836 52 E CB 0.044 29.760 29.700 0.027 0.000 0.763 52 E HN 0.446 nan 8.360 nan 0.000 0.491 53 R N 0.769 121.299 120.500 0.050 0.000 2.310 53 R HA 0.069 4.409 4.340 0.001 0.000 0.202 53 R C 0.539 176.886 176.300 0.079 0.000 0.933 53 R CA 0.195 56.327 56.100 0.052 0.000 1.054 53 R CB 0.352 30.677 30.300 0.042 0.000 0.985 53 R HN 0.041 nan 8.270 nan 0.000 0.489 54 S N 0.523 116.288 115.700 0.108 0.000 2.578 54 S HA 0.636 5.106 4.470 0.001 0.000 0.301 54 S C -0.213 174.485 174.600 0.163 0.000 1.091 54 S CA -0.953 57.360 58.200 0.188 0.000 1.032 54 S CB 1.885 65.239 63.200 0.258 0.000 1.064 54 S HN 0.202 nan 8.310 nan 0.000 0.508 55 M N 1.848 121.543 119.600 0.159 0.000 2.378 55 M HA 0.685 5.166 4.480 0.001 0.000 0.289 55 M C -2.092 174.092 176.300 -0.192 0.000 1.136 55 M CA -0.811 54.500 55.300 0.017 0.000 0.917 55 M CB 1.802 34.390 32.600 -0.020 0.000 1.669 55 M HN 0.644 nan 8.290 nan 0.000 0.461 56 F N 4.276 123.968 119.950 -0.431 0.000 2.421 56 F HA 0.766 5.294 4.527 0.001 0.000 0.337 56 F C -1.023 174.552 175.800 -0.376 0.000 1.105 56 F CA -0.450 57.134 58.000 -0.693 0.000 1.049 56 F CB 1.546 40.185 39.000 -0.602 0.000 1.139 56 F HN 0.577 nan 8.300 nan 0.000 0.479 57 V N 3.969 123.101 119.914 -1.304 0.000 2.789 57 V HA 0.586 4.706 4.120 0.001 0.000 0.311 57 V C -0.431 175.007 176.094 -1.094 0.000 1.073 57 V CA -1.320 60.440 62.300 -0.900 0.000 0.921 57 V CB 1.523 33.020 31.823 -0.543 0.000 1.009 57 V HN 0.954 nan 8.190 nan 0.000 0.426 58 R N 2.620 122.783 120.500 -0.562 0.000 2.570 58 R HA 0.302 4.643 4.340 0.001 0.000 0.277 58 R C -0.516 175.657 176.300 -0.212 0.000 1.039 58 R CA 0.290 56.230 56.100 -0.267 0.000 1.065 58 R CB 0.056 30.298 30.300 -0.097 0.000 0.964 58 R HN 1.110 nan 8.270 nan 0.000 0.428 59 H N 2.353 121.259 119.070 -0.273 0.000 3.188 59 H HA 0.049 4.605 4.556 0.001 0.000 0.325 59 H C -1.645 173.559 175.328 -0.207 0.000 1.033 59 H CA -0.905 54.963 56.048 -0.301 0.000 1.443 59 H CB 1.149 30.645 29.762 -0.444 0.000 1.968 59 H HN 0.679 nan 8.280 nan 0.000 0.449 60 D N 5.071 125.473 120.400 0.004 0.000 2.393 60 D HA 0.006 4.647 4.640 0.001 0.000 0.232 60 D C 1.473 177.693 176.300 -0.134 0.000 1.192 60 D CA -0.259 53.712 54.000 -0.048 0.000 0.882 60 D CB 1.137 41.949 40.800 0.020 0.000 1.038 60 D HN 0.417 nan 8.370 nan 0.000 0.499 61 V N 2.123 121.840 119.914 -0.328 0.000 3.241 61 V HA -0.093 4.028 4.120 0.001 0.000 0.269 61 V C 1.546 177.799 176.094 0.264 0.000 1.151 61 V CA 1.572 63.705 62.300 -0.278 0.000 1.158 61 V CB -0.871 30.795 31.823 -0.262 0.000 0.764 61 V HN 0.500 nan 8.190 nan 0.000 0.508 62 S N -0.521 115.270 115.700 0.152 0.000 2.575 62 S HA 0.182 4.652 4.470 0.001 0.000 0.215 62 S C 1.040 175.759 174.600 0.198 0.000 0.966 62 S CA 0.420 58.720 58.200 0.168 0.000 0.911 62 S CB -0.158 63.093 63.200 0.084 0.000 0.780 62 S HN 0.675 nan 8.310 nan 0.000 0.514 63 S N 0.853 116.703 115.700 0.250 0.000 2.438 63 S HA 0.350 4.821 4.470 0.001 0.000 0.316 63 S C 0.744 175.546 174.600 0.337 0.000 1.084 63 S CA -0.637 57.696 58.200 0.221 0.000 1.107 63 S CB 1.044 64.332 63.200 0.146 0.000 0.981 63 S HN 0.425 nan 8.310 nan 0.000 0.466 64 E N 3.628 123.972 120.200 0.240 0.000 2.077 64 E HA -0.153 4.198 4.350 0.001 0.000 0.193 64 E C 2.255 178.983 176.600 0.213 0.000 0.989 64 E CA 1.337 57.876 56.400 0.232 0.000 0.800 64 E CB -0.213 29.565 29.700 0.129 0.000 0.746 64 E HN 0.843 nan 8.360 nan 0.000 0.452 65 A N 1.787 124.692 122.820 0.140 0.000 1.892 65 A HA -0.269 4.051 4.320 0.001 0.000 0.218 65 A C 1.746 179.380 177.584 0.085 0.000 1.188 65 A CA 2.091 54.184 52.037 0.092 0.000 0.631 65 A CB -0.525 18.510 19.000 0.059 0.000 0.822 65 A HN 0.106 nan 8.150 nan 0.000 0.447 66 D N -1.566 118.894 120.400 0.100 0.000 2.097 66 D HA -0.152 4.489 4.640 0.001 0.000 0.195 66 D C 1.630 177.893 176.300 -0.060 0.000 0.989 66 D CA 1.049 55.060 54.000 0.017 0.000 0.827 66 D CB -0.364 40.471 40.800 0.059 0.000 0.966 66 D HN 0.696 nan 8.370 nan 0.000 0.456 67 W N 1.021 122.323 121.300 0.004 0.000 2.338 67 W HA -0.170 4.491 4.660 0.002 0.000 0.304 67 W C 2.606 179.066 176.519 -0.100 0.000 1.212 67 W CA 1.538 58.850 57.345 -0.054 0.000 1.264 67 W CB -0.701 28.804 29.460 0.076 0.000 1.142 67 W HN -0.072 nan 8.180 nan 0.000 0.512 68 T N 0.876 115.542 114.554 0.186 0.000 2.746 68 T HA -0.203 4.148 4.350 0.001 0.000 0.267 68 T C 1.819 176.525 174.700 0.010 0.000 1.039 68 T CA 1.540 63.691 62.100 0.085 0.000 1.142 68 T CB -0.565 68.341 68.868 0.063 0.000 0.866 68 T HN 0.068 nan 8.240 nan 0.000 0.444 69 L N 0.480 121.685 121.223 -0.030 0.000 2.056 69 L HA -0.046 4.295 4.340 0.001 0.000 0.207 69 L C 2.669 179.460 176.870 -0.132 0.000 1.078 69 L CA 0.731 55.526 54.840 -0.074 0.000 0.749 69 L CB -0.676 41.336 42.059 -0.080 0.000 0.901 69 L HN 0.130 nan 8.230 nan 0.000 0.433 70 V N -0.386 119.388 119.914 -0.233 0.000 2.295 70 V HA -0.295 3.826 4.120 0.001 0.000 0.246 70 V C 2.649 178.631 176.094 -0.187 0.000 1.049 70 V CA 1.572 63.672 62.300 -0.333 0.000 1.024 70 V CB -0.394 30.991 31.823 -0.729 0.000 0.648 70 V HN 0.355 nan 8.190 nan 0.000 0.447 71 M N -0.138 119.408 119.600 -0.090 0.000 2.108 71 M HA -0.186 4.294 4.480 0.001 0.000 0.261 71 M C 2.390 178.672 176.300 -0.030 0.000 1.066 71 M CA 2.381 57.675 55.300 -0.009 0.000 1.107 71 M CB -1.483 31.159 32.600 0.070 0.000 1.356 71 M HN 0.430 nan 8.290 nan 0.000 0.406 72 A N 0.094 122.891 122.820 -0.038 0.000 1.873 72 A HA 0.054 4.374 4.320 0.001 0.000 0.215 72 A C 2.455 180.010 177.584 -0.049 0.000 1.186 72 A CA 2.043 54.058 52.037 -0.037 0.000 0.616 72 A CB -0.921 18.059 19.000 -0.032 0.000 0.823 72 A HN 0.476 nan 8.150 nan 0.000 0.442 73 A N -0.573 122.204 122.820 -0.072 0.000 1.902 73 A HA -0.006 4.315 4.320 0.001 0.000 0.217 73 A C 2.237 179.777 177.584 -0.073 0.000 1.181 73 A CA 1.831 53.821 52.037 -0.079 0.000 0.623 73 A CB -0.937 17.998 19.000 -0.109 0.000 0.818 73 A HN 0.379 nan 8.150 nan 0.000 0.443 74 V N -0.090 119.775 119.914 -0.082 0.000 2.358 74 V HA -0.288 3.832 4.120 0.001 0.000 0.246 74 V C 2.580 178.652 176.094 -0.036 0.000 1.047 74 V CA 2.236 64.498 62.300 -0.064 0.000 1.035 74 V CB -0.819 30.965 31.823 -0.066 0.000 0.658 74 V HN 0.647 nan 8.190 nan 0.000 0.452 75 Q N -0.644 119.138 119.800 -0.030 0.000 2.311 75 Q HA -0.128 4.213 4.340 0.001 0.000 0.203 75 Q C 2.424 178.412 176.000 -0.020 0.000 0.954 75 Q CA 0.836 56.627 55.803 -0.020 0.000 0.885 75 Q CB -0.162 28.566 28.738 -0.017 0.000 0.963 75 Q HN 0.543 nan 8.270 nan 0.000 0.471 76 R N 1.116 121.601 120.500 -0.025 0.000 2.081 76 R HA -0.142 4.198 4.340 0.001 0.000 0.235 76 R C 2.118 178.407 176.300 -0.019 0.000 1.131 76 R CA 1.444 57.531 56.100 -0.022 0.000 0.960 76 R CB 0.027 30.311 30.300 -0.026 0.000 0.856 76 R HN 0.051 nan 8.270 nan 0.000 0.436 77 R N -0.170 120.317 120.500 -0.022 0.000 2.100 77 R HA 0.073 4.414 4.340 0.001 0.000 0.220 77 R C 1.823 178.119 176.300 -0.008 0.000 1.091 77 R CA 0.950 57.041 56.100 -0.016 0.000 0.986 77 R CB 0.168 30.456 30.300 -0.020 0.000 0.888 77 R HN 0.270 nan 8.270 nan 0.000 0.444 78 L N -0.806 120.413 121.223 -0.007 0.000 2.701 78 L HA 0.416 4.757 4.340 0.001 0.000 0.238 78 L C 0.591 177.462 176.870 0.001 0.000 1.106 78 L CA 0.076 54.917 54.840 0.002 0.000 0.898 78 L CB 1.069 43.133 42.059 0.008 0.000 1.188 78 L HN 0.438 nan 8.230 nan 0.000 0.508 79 G N 0.064 108.861 108.800 -0.004 0.000 2.525 79 G HA2 -0.176 3.784 3.960 0.001 0.000 0.685 79 G HA3 -0.176 3.784 3.960 0.001 0.000 0.685 79 G C -0.386 174.510 174.900 -0.006 0.000 1.290 79 G CA -0.792 44.305 45.100 -0.005 0.000 0.915 79 G HN -0.135 nan 8.290 nan 0.000 0.548 80 T N 0.754 115.303 114.554 -0.009 0.000 2.871 80 T HA 0.319 4.670 4.350 0.001 0.000 0.296 80 T C 0.891 175.587 174.700 -0.007 0.000 0.998 80 T CA 0.366 62.458 62.100 -0.012 0.000 1.162 80 T CB 0.816 69.674 68.868 -0.017 0.000 0.947 80 T HN 0.898 nan 8.240 nan 0.000 0.536 81 L N 4.081 125.301 121.223 -0.006 0.000 2.453 81 L HA 0.251 4.592 4.340 0.001 0.000 0.272 81 L C 0.897 177.765 176.870 -0.003 0.000 1.182 81 L CA 0.273 55.115 54.840 0.003 0.000 0.858 81 L CB 0.467 42.533 42.059 0.013 0.000 1.120 81 L HN 0.812 nan 8.230 nan 0.000 0.474 82 N N 2.038 120.740 118.700 0.003 0.000 2.081 82 N HA 0.185 4.926 4.740 0.001 0.000 0.230 82 N C -1.341 174.171 175.510 0.003 0.000 1.351 82 N CA -0.276 52.772 53.050 -0.003 0.000 0.840 82 N CB 0.514 38.996 38.487 -0.008 0.000 1.189 82 N HN 0.184 nan 8.380 nan 0.000 0.503 83 V N 1.181 121.104 119.914 0.016 0.000 2.668 83 V HA 0.519 4.640 4.120 0.001 0.000 0.304 83 V C -1.552 174.570 176.094 0.046 0.000 1.071 83 V CA -0.797 61.517 62.300 0.023 0.000 0.894 83 V CB 2.142 33.979 31.823 0.023 0.000 1.008 83 V HN 0.189 nan 8.190 nan 0.000 0.425 84 L N 6.286 127.540 121.223 0.052 0.000 2.381 84 L HA 0.811 5.152 4.340 0.001 0.000 0.274 84 L C -0.864 176.059 176.870 0.088 0.000 0.988 84 L CA -0.200 54.694 54.840 0.089 0.000 0.824 84 L CB 2.069 44.186 42.059 0.097 0.000 1.263 84 L HN 0.436 nan 8.230 nan 0.000 0.410 85 V N 5.006 124.986 119.914 0.110 0.000 2.304 85 V HA 0.433 4.554 4.120 0.001 0.000 0.278 85 V C -0.208 175.964 176.094 0.130 0.000 1.018 85 V CA -0.720 61.639 62.300 0.097 0.000 0.814 85 V CB 1.041 32.913 31.823 0.080 0.000 1.021 85 V HN 0.703 nan 8.190 nan 0.000 0.440 86 N N 3.892 122.668 118.700 0.126 0.000 2.605 86 N HA 0.086 4.827 4.740 0.001 0.000 0.258 86 N C 0.760 176.330 175.510 0.100 0.000 1.156 86 N CA 0.159 53.300 53.050 0.151 0.000 1.008 86 N CB 0.725 39.288 38.487 0.127 0.000 1.354 86 N HN 0.763 nan 8.380 nan 0.000 0.509 87 N N 1.008 119.767 118.700 0.098 0.000 2.332 87 N HA 0.065 4.806 4.740 0.001 0.000 0.190 87 N C 0.118 175.670 175.510 0.069 0.000 1.117 87 N CA -0.246 52.848 53.050 0.073 0.000 0.883 87 N CB 0.368 38.896 38.487 0.069 0.000 1.089 87 N HN 0.365 nan 8.380 nan 0.000 0.480 88 A N -0.086 122.776 122.820 0.069 0.000 2.540 88 A HA 0.522 4.843 4.320 0.001 0.000 0.239 88 A C 0.639 178.261 177.584 0.062 0.000 1.061 88 A CA 0.755 52.822 52.037 0.050 0.000 0.758 88 A CB -0.478 18.525 19.000 0.006 0.000 0.991 88 A HN 0.450 nan 8.150 nan 0.000 0.502 89 G N 0.331 109.171 108.800 0.068 0.000 2.523 89 G HA2 0.571 4.532 3.960 0.001 0.000 0.291 89 G HA3 0.571 4.532 3.960 0.001 0.000 0.291 89 G C -0.969 173.994 174.900 0.104 0.000 1.450 89 G CA -0.135 45.022 45.100 0.096 0.000 0.790 89 G HN 1.597 nan 8.290 nan 0.000 0.496 90 I N -1.941 118.716 120.570 0.145 0.000 2.730 90 I HA 0.855 5.026 4.170 0.001 0.000 0.298 90 I C -1.440 174.780 176.117 0.172 0.000 1.089 90 I CA -1.416 59.956 61.300 0.119 0.000 1.041 90 I CB 2.414 40.470 38.000 0.095 0.000 1.235 90 I HN 0.471 nan 8.210 nan 0.000 0.423 91 L N 6.109 127.344 121.223 0.021 0.000 2.276 91 L HA 0.625 4.965 4.340 0.001 0.000 0.286 91 L C -1.344 175.541 176.870 0.025 0.000 1.024 91 L CA -0.180 54.569 54.840 -0.151 0.000 0.826 91 L CB 1.003 42.834 42.059 -0.380 0.000 1.211 91 L HN 0.606 nan 8.230 nan 0.000 0.422 92 L N 7.494 128.797 121.223 0.134 0.000 2.362 92 L HA 0.662 5.003 4.340 0.001 0.000 0.275 92 L C -2.150 174.859 176.870 0.231 0.000 0.998 92 L CA -1.655 53.280 54.840 0.159 0.000 0.820 92 L CB 2.192 44.337 42.059 0.143 0.000 1.270 92 L HN 0.489 nan 8.230 nan 0.000 0.415 93 P HA 0.513 nan 4.420 nan 0.000 0.278 93 P C -0.601 176.660 177.300 -0.065 0.000 1.258 93 P CA -0.331 62.721 63.100 -0.079 0.000 0.811 93 P CB 1.782 33.351 31.700 -0.219 0.000 1.063 94 G N 0.569 109.282 108.800 -0.146 0.000 2.219 94 G HA2 0.360 4.321 3.960 0.001 0.000 0.304 94 G HA3 0.360 4.321 3.960 0.001 0.000 0.304 94 G C -1.384 173.445 174.900 -0.118 0.000 1.712 94 G CA -0.725 44.317 45.100 -0.097 0.000 0.905 94 G HN 0.665 nan 8.290 nan 0.000 0.706 95 D N 1.799 122.130 120.400 -0.115 0.000 2.451 95 D HA 0.462 5.102 4.640 0.001 0.000 0.259 95 D C 1.664 177.910 176.300 -0.090 0.000 1.201 95 D CA -0.952 52.986 54.000 -0.103 0.000 1.028 95 D CB 0.637 41.381 40.800 -0.093 0.000 1.095 95 D HN 0.146 nan 8.370 nan 0.000 0.539 96 M N -0.600 118.950 119.600 -0.084 0.000 2.319 96 M HA -0.045 4.436 4.480 0.001 0.000 0.265 96 M C 1.762 178.025 176.300 -0.062 0.000 1.068 96 M CA 1.250 56.499 55.300 -0.085 0.000 1.118 96 M CB -1.032 31.523 32.600 -0.075 0.000 1.395 96 M HN 0.706 nan 8.290 nan 0.000 0.435 97 E N 0.058 120.228 120.200 -0.051 0.000 2.112 97 E HA -0.117 4.233 4.350 0.001 0.000 0.190 97 E C 1.281 177.861 176.600 -0.034 0.000 0.979 97 E CA 1.673 58.051 56.400 -0.037 0.000 0.814 97 E CB 0.354 30.034 29.700 -0.033 0.000 0.762 97 E HN 0.523 nan 8.360 nan 0.000 0.460 98 T N -3.544 110.987 114.554 -0.039 0.000 3.087 98 T HA 0.302 4.653 4.350 0.001 0.000 0.283 98 T C 0.682 175.364 174.700 -0.029 0.000 0.956 98 T CA -0.005 62.077 62.100 -0.030 0.000 0.894 98 T CB 0.651 69.502 68.868 -0.030 0.000 1.160 98 T HN 0.124 nan 8.240 nan 0.000 0.532 99 G N 1.767 110.543 108.800 -0.041 0.000 2.484 99 G HA2 0.405 4.366 3.960 0.001 0.000 0.235 99 G HA3 0.405 4.366 3.960 0.001 0.000 0.235 99 G C -0.338 174.560 174.900 -0.003 0.000 1.282 99 G CA -0.783 44.299 45.100 -0.031 0.000 0.857 99 G HN 0.528 nan 8.290 nan 0.000 0.571 100 R N 1.398 121.911 120.500 0.022 0.000 2.347 100 R HA 0.131 4.471 4.340 0.001 0.000 0.304 100 R C 1.329 177.681 176.300 0.086 0.000 1.072 100 R CA -0.843 55.283 56.100 0.044 0.000 0.980 100 R CB 1.112 31.439 30.300 0.044 0.000 0.986 100 R HN 0.456 nan 8.270 nan 0.000 0.448 101 L N 3.626 124.901 121.223 0.087 0.000 2.051 101 L HA -0.252 4.089 4.340 0.001 0.000 0.214 101 L C 1.428 178.382 176.870 0.140 0.000 1.076 101 L CA 1.990 56.913 54.840 0.138 0.000 0.758 101 L CB -0.260 41.859 42.059 0.101 0.000 0.890 101 L HN 0.675 nan 8.230 nan 0.000 0.433 102 E N -0.666 119.587 120.200 0.089 0.000 2.118 102 E HA -0.224 4.126 4.350 0.001 0.000 0.195 102 E C 1.796 178.446 176.600 0.084 0.000 0.992 102 E CA 1.350 57.791 56.400 0.069 0.000 0.804 102 E CB -0.218 29.511 29.700 0.047 0.000 0.741 102 E HN 0.593 nan 8.360 nan 0.000 0.458 103 D N 0.124 120.588 120.400 0.108 0.000 2.144 103 D HA -0.129 4.512 4.640 0.001 0.000 0.200 103 D C 1.631 178.053 176.300 0.204 0.000 0.978 103 D CA 0.608 54.684 54.000 0.127 0.000 0.833 103 D CB -0.258 40.611 40.800 0.115 0.000 0.961 103 D HN 0.080 nan 8.370 nan 0.000 0.470 104 F N 1.722 121.697 119.950 0.041 0.000 2.134 104 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 104 F C 2.514 178.334 175.800 0.035 0.000 1.097 104 F CA 1.012 59.038 58.000 0.044 0.000 1.264 104 F CB -0.649 38.371 39.000 0.034 0.000 1.001 104 F HN -0.157 nan 8.300 nan 0.000 0.479 105 S N -0.219 115.471 115.700 -0.017 0.000 2.370 105 S HA -0.239 4.232 4.470 0.001 0.000 0.226 105 S C 2.354 176.902 174.600 -0.086 0.000 1.033 105 S CA 1.512 59.630 58.200 -0.137 0.000 1.011 105 S CB -0.369 62.797 63.200 -0.056 0.000 0.852 105 S HN 0.470 nan 8.310 nan 0.000 0.457 106 R N 0.131 120.630 120.500 -0.001 0.000 2.092 106 R HA 0.071 4.411 4.340 0.001 0.000 0.231 106 R C 2.294 178.610 176.300 0.026 0.000 1.119 106 R CA 1.293 57.404 56.100 0.017 0.000 0.970 106 R CB -0.339 29.988 30.300 0.045 0.000 0.864 106 R HN 0.414 nan 8.270 nan 0.000 0.440 107 L N 0.312 121.573 121.223 0.064 0.000 2.042 107 L HA -0.237 4.103 4.340 0.001 0.000 0.210 107 L C 2.274 179.148 176.870 0.007 0.000 1.076 107 L CA 1.361 56.260 54.840 0.099 0.000 0.749 107 L CB -0.376 41.821 42.059 0.231 0.000 0.893 107 L HN 0.264 nan 8.230 nan 0.000 0.432 108 L N -0.521 120.632 121.223 -0.117 0.000 2.093 108 L HA -0.213 4.127 4.340 0.001 0.000 0.208 108 L C 2.683 179.499 176.870 -0.090 0.000 1.085 108 L CA 1.203 55.944 54.840 -0.166 0.000 0.755 108 L CB -0.471 41.377 42.059 -0.351 0.000 0.904 108 L HN 0.244 nan 8.230 nan 0.000 0.435 109 K N 0.832 121.189 120.400 -0.070 0.000 2.026 109 K HA -0.162 4.158 4.320 0.001 0.000 0.208 109 K C 2.040 178.646 176.600 0.011 0.000 1.048 109 K CA 1.499 57.769 56.287 -0.030 0.000 0.929 109 K CB -0.002 32.486 32.500 -0.020 0.000 0.713 109 K HN 0.235 nan 8.250 nan 0.000 0.439 110 I N 0.817 121.400 120.570 0.021 0.000 2.480 110 I HA -0.156 4.014 4.170 0.001 0.000 0.251 110 I C 1.499 177.647 176.117 0.052 0.000 1.124 110 I CA 0.579 61.905 61.300 0.044 0.000 1.444 110 I CB -0.182 37.846 38.000 0.047 0.000 1.098 110 I HN 0.189 nan 8.210 nan 0.000 0.428 111 N N -0.002 118.721 118.700 0.038 0.000 2.368 111 N HA -0.025 4.715 4.740 0.001 0.000 0.176 111 N C 1.654 177.173 175.510 0.016 0.000 1.021 111 N CA 1.203 54.269 53.050 0.027 0.000 0.888 111 N CB -0.035 38.451 38.487 -0.001 0.000 0.995 111 N HN 0.202 nan 8.380 nan 0.000 0.437 112 T N 0.344 114.901 114.554 0.006 0.000 3.045 112 T HA 0.138 4.488 4.350 0.001 0.000 0.239 112 T C 1.490 176.212 174.700 0.037 0.000 1.008 112 T CA 0.267 62.371 62.100 0.007 0.000 1.143 112 T CB 0.291 69.143 68.868 -0.026 0.000 0.894 112 T HN 0.155 nan 8.240 nan 0.000 0.451 113 E N 2.000 122.213 120.200 0.020 0.000 2.150 113 E HA -0.108 4.243 4.350 0.001 0.000 0.193 113 E C 2.480 179.141 176.600 0.102 0.000 0.985 113 E CA 1.375 57.803 56.400 0.047 0.000 0.814 113 E CB -0.117 29.584 29.700 0.002 0.000 0.752 113 E HN 0.541 nan 8.360 nan 0.000 0.466 114 S N 0.603 116.369 115.700 0.111 0.000 2.368 114 S HA -0.134 4.336 4.470 0.001 0.000 0.225 114 S C 2.216 176.854 174.600 0.063 0.000 1.030 114 S CA 1.054 59.362 58.200 0.179 0.000 0.999 114 S CB -0.568 62.765 63.200 0.222 0.000 0.844 114 S HN 0.052 nan 8.310 nan 0.000 0.459 115 V N 1.126 121.071 119.914 0.051 0.000 2.427 115 V HA -0.051 4.070 4.120 0.001 0.000 0.248 115 V C 2.060 178.113 176.094 -0.069 0.000 1.051 115 V CA 1.779 64.073 62.300 -0.010 0.000 1.048 115 V CB -1.059 30.777 31.823 0.021 0.000 0.666 115 V HN 0.515 nan 8.190 nan 0.000 0.456 116 F N 0.928 120.800 119.950 -0.129 0.000 2.069 116 F HA -0.233 4.294 4.527 0.000 0.000 0.298 116 F C 2.114 177.768 175.800 -0.244 0.000 1.113 116 F CA 2.077 59.991 58.000 -0.143 0.000 1.214 116 F CB -0.213 38.727 39.000 -0.101 0.000 0.978 116 F HN 0.061 nan 8.300 nan 0.000 0.474 117 I N 0.154 120.603 120.570 -0.203 0.000 2.179 117 I HA -0.224 3.946 4.170 0.001 0.000 0.242 117 I C 2.794 178.357 176.117 -0.922 0.000 1.088 117 I CA 1.429 62.428 61.300 -0.501 0.000 1.357 117 I CB -1.423 36.271 38.000 -0.510 0.000 1.051 117 I HN 0.318 nan 8.210 nan 0.000 0.409 118 G N 0.085 108.174 108.800 -1.185 0.000 2.446 118 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 118 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 118 G C 1.700 176.248 174.900 -0.588 0.000 1.168 118 G CA 1.074 45.377 45.100 -1.329 0.000 0.771 118 G HN 0.416 nan 8.290 nan 0.000 0.551 119 C N -0.249 118.800 119.300 -0.418 0.000 2.446 119 C HA 0.006 4.466 4.460 0.001 0.000 0.277 119 C C 2.780 177.573 174.990 -0.330 0.000 1.275 119 C CA 1.086 59.928 59.018 -0.293 0.000 1.727 119 C CB -0.812 26.785 27.740 -0.237 0.000 2.010 119 C HN 0.644 nan 8.230 nan 0.000 0.486 120 Q N 0.471 119.984 119.800 -0.478 0.000 2.050 120 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 120 Q C 2.215 178.050 176.000 -0.275 0.000 0.980 120 Q CA 1.716 57.272 55.803 -0.412 0.000 0.840 120 Q CB -0.133 28.273 28.738 -0.552 0.000 0.898 120 Q HN 0.686 nan 8.270 nan 0.000 0.424 121 Q N -1.015 118.607 119.800 -0.296 0.000 2.245 121 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 121 Q C 2.000 177.926 176.000 -0.124 0.000 0.955 121 Q CA 0.900 56.598 55.803 -0.175 0.000 0.870 121 Q CB 0.005 28.665 28.738 -0.130 0.000 0.945 121 Q HN 0.551 nan 8.270 nan 0.000 0.461 122 G N 1.240 109.949 108.800 -0.151 0.000 2.408 122 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 122 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 122 G C 1.429 176.271 174.900 -0.096 0.000 1.150 122 G CA 0.388 45.437 45.100 -0.085 0.000 0.776 122 G HN 0.197 nan 8.290 nan 0.000 0.542 123 I N 1.374 121.871 120.570 -0.122 0.000 2.226 123 I HA -0.192 3.978 4.170 0.001 0.000 0.245 123 I C 3.286 179.293 176.117 -0.184 0.000 1.100 123 I CA 1.000 62.223 61.300 -0.129 0.000 1.374 123 I CB -0.180 37.769 38.000 -0.085 0.000 1.057 123 I HN 0.244 nan 8.210 nan 0.000 0.413 124 A N 0.649 123.379 122.820 -0.150 0.000 1.933 124 A HA -0.179 4.142 4.320 0.001 0.000 0.218 124 A C 2.512 180.019 177.584 -0.129 0.000 1.175 124 A CA 1.917 53.868 52.037 -0.143 0.000 0.628 124 A CB -0.790 18.150 19.000 -0.099 0.000 0.814 124 A HN 0.447 nan 8.150 nan 0.000 0.444 125 A N -0.967 121.796 122.820 -0.096 0.000 1.930 125 A HA 0.033 4.354 4.320 0.001 0.000 0.217 125 A C 2.095 179.628 177.584 -0.085 0.000 1.175 125 A CA 1.649 53.644 52.037 -0.069 0.000 0.627 125 A CB -0.356 18.625 19.000 -0.033 0.000 0.815 125 A HN 0.515 nan 8.150 nan 0.000 0.443 126 M N -0.590 118.944 119.600 -0.110 0.000 2.333 126 M HA 0.052 4.532 4.480 0.001 0.000 0.257 126 M C 1.666 177.871 176.300 -0.160 0.000 1.078 126 M CA 0.505 55.744 55.300 -0.102 0.000 1.005 126 M CB 0.228 32.787 32.600 -0.068 0.000 1.444 126 M HN 0.529 nan 8.290 nan 0.000 0.496 127 K N 0.993 121.221 120.400 -0.288 0.000 2.148 127 K HA -0.159 4.162 4.320 0.001 0.000 0.204 127 K C 1.583 178.011 176.600 -0.287 0.000 1.050 127 K CA 1.521 57.499 56.287 -0.515 0.000 0.942 127 K CB -0.240 31.598 32.500 -1.102 0.000 0.724 127 K HN 0.368 nan 8.250 nan 0.000 0.446 128 E N 1.246 121.339 120.200 -0.180 0.000 2.072 128 E HA -0.146 4.204 4.350 0.001 0.000 0.191 128 E C 1.389 177.960 176.600 -0.048 0.000 0.985 128 E CA 1.930 58.275 56.400 -0.092 0.000 0.801 128 E CB 0.171 29.827 29.700 -0.072 0.000 0.750 128 E HN 0.580 nan 8.360 nan 0.000 0.452 129 T N -3.270 111.255 114.554 -0.048 0.000 2.999 129 T HA 0.490 4.840 4.350 0.001 0.000 0.247 129 T C 0.796 175.487 174.700 -0.015 0.000 1.012 129 T CA 0.133 62.219 62.100 -0.023 0.000 1.048 129 T CB 1.129 69.984 68.868 -0.022 0.000 1.020 129 T HN 0.372 nan 8.240 nan 0.000 0.478 130 G N -0.707 108.078 108.800 -0.026 0.000 2.371 130 G HA2 0.482 4.442 3.960 0.001 0.000 0.663 130 G HA3 0.482 4.442 3.960 0.001 0.000 0.663 130 G C -0.289 174.601 174.900 -0.018 0.000 1.311 130 G CA -0.464 44.629 45.100 -0.012 0.000 0.985 130 G HN 1.407 nan 8.290 nan 0.000 0.566 131 G N -1.716 107.077 108.800 -0.012 0.000 2.344 131 G HA2 0.723 4.684 3.960 0.001 0.000 0.282 131 G HA3 0.723 4.684 3.960 0.001 0.000 0.282 131 G C -0.867 174.024 174.900 -0.015 0.000 1.281 131 G CA 0.817 45.908 45.100 -0.015 0.000 0.877 131 G HN 2.136 nan 8.290 nan 0.000 0.494 132 S N -0.683 115.008 115.700 -0.015 0.000 2.614 132 S HA 0.720 5.191 4.470 0.001 0.000 0.288 132 S C -0.868 173.730 174.600 -0.004 0.000 1.137 132 S CA -0.641 57.548 58.200 -0.018 0.000 0.992 132 S CB 0.721 63.899 63.200 -0.036 0.000 1.026 132 S HN 0.629 nan 8.310 nan 0.000 0.486 133 I N 4.966 125.535 120.570 -0.001 0.000 2.378 133 I HA 0.497 4.668 4.170 0.001 0.000 0.291 133 I C -1.023 175.103 176.117 0.015 0.000 0.992 133 I CA -0.736 60.569 61.300 0.008 0.000 1.154 133 I CB 1.689 39.685 38.000 -0.006 0.000 1.315 133 I HN 0.512 nan 8.210 nan 0.000 0.448 134 I N 6.336 126.923 120.570 0.028 0.000 2.410 134 I HA 0.304 4.474 4.170 0.001 0.000 0.286 134 I C -0.518 175.622 176.117 0.038 0.000 1.009 134 I CA -0.355 60.966 61.300 0.035 0.000 1.111 134 I CB 1.256 39.279 38.000 0.039 0.000 1.262 134 I HN 0.442 nan 8.210 nan 0.000 0.443 135 N N 7.238 125.955 118.700 0.029 0.000 2.424 135 N HA 0.423 5.164 4.740 0.001 0.000 0.271 135 N C -0.684 174.819 175.510 -0.012 0.000 0.985 135 N CA -0.635 52.425 53.050 0.016 0.000 0.921 135 N CB 1.616 40.109 38.487 0.009 0.000 1.149 135 N HN 0.360 nan 8.380 nan 0.000 0.492 136 M N 1.916 121.510 119.600 -0.010 0.000 2.188 136 M HA 0.329 4.810 4.480 0.001 0.000 0.354 136 M C 0.666 176.899 176.300 -0.111 0.000 1.342 136 M CA -0.271 55.004 55.300 -0.041 0.000 1.117 136 M CB 0.361 32.964 32.600 0.005 0.000 1.670 136 M HN 0.583 nan 8.290 nan 0.000 0.466 137 A N 2.931 125.607 122.820 -0.240 0.000 3.934 137 A HA 0.879 5.200 4.320 0.001 0.000 0.163 137 A C -0.265 177.182 177.584 -0.228 0.000 1.103 137 A CA -0.304 51.524 52.037 -0.348 0.000 1.170 137 A CB 1.129 19.710 19.000 -0.698 0.000 1.564 137 A HN 0.662 nan 8.150 nan 0.000 0.705 138 S N -2.843 112.735 115.700 -0.204 0.000 2.565 138 S HA 0.313 4.784 4.470 0.001 0.000 0.274 138 S C 0.279 174.923 174.600 0.075 0.000 1.144 138 S CA 0.214 58.412 58.200 -0.002 0.000 0.849 138 S CB 1.143 64.389 63.200 0.076 0.000 1.103 138 S HN 1.665 nan 8.310 nan 0.000 0.455 139 V N 3.939 123.847 119.914 -0.011 0.000 2.546 139 V HA -0.104 4.016 4.120 0.001 0.000 0.254 139 V C 2.290 178.031 176.094 -0.590 0.000 1.076 139 V CA 3.156 65.270 62.300 -0.309 0.000 1.087 139 V CB -0.739 30.905 31.823 -0.298 0.000 0.674 139 V HN 1.079 nan 8.190 nan 0.000 0.470 140 S N -0.076 115.479 115.700 -0.242 0.000 2.555 140 S HA -0.120 4.350 4.470 0.001 0.000 0.230 140 S C 2.002 176.533 174.600 -0.114 0.000 0.978 140 S CA 1.152 59.245 58.200 -0.179 0.000 0.934 140 S CB -0.529 62.690 63.200 0.033 0.000 0.766 140 S HN 0.899 nan 8.310 nan 0.000 0.533 141 S N 1.365 117.041 115.700 -0.041 0.000 2.419 141 S HA -0.065 4.405 4.470 0.001 0.000 0.233 141 S C 1.697 176.390 174.600 0.154 0.000 1.016 141 S CA 0.724 58.981 58.200 0.095 0.000 0.974 141 S CB -0.902 62.457 63.200 0.265 0.000 0.786 141 S HN 0.980 nan 8.310 nan 0.000 0.492 142 W N 0.020 121.338 121.300 0.030 0.000 2.904 142 W HA 0.508 5.168 4.660 0.001 0.000 0.265 142 W C -0.087 176.437 176.519 0.008 0.000 1.138 142 W CA -0.605 56.745 57.345 0.007 0.000 1.455 142 W CB -0.169 29.274 29.460 -0.029 0.000 0.924 142 W HN 0.215 nan 8.180 nan 0.000 0.619 143 L N 5.757 126.595 121.223 -0.642 0.000 2.264 143 L HA 0.523 4.863 4.340 0.001 0.000 0.287 143 L C -2.343 174.373 176.870 -0.256 0.000 1.039 143 L CA -2.461 52.045 54.840 -0.557 0.000 0.829 143 L CB 0.570 42.000 42.059 -1.049 0.000 1.211 143 L HN -0.333 nan 8.230 nan 0.000 0.427 144 P HA 0.156 nan 4.420 nan 0.000 0.271 144 P C -0.842 176.436 177.300 -0.036 0.000 1.216 144 P CA 0.026 63.101 63.100 -0.042 0.000 0.776 144 P CB 1.363 33.058 31.700 -0.008 0.000 0.881 145 I N 1.489 122.062 120.570 0.005 0.000 2.468 145 I HA 0.147 4.318 4.170 0.001 0.000 0.285 145 I C 1.402 177.541 176.117 0.036 0.000 1.039 145 I CA -0.744 60.578 61.300 0.037 0.000 1.074 145 I CB 1.653 39.715 38.000 0.104 0.000 1.228 145 I HN 0.366 nan 8.210 nan 0.000 0.436 146 E N 4.289 124.485 120.200 -0.008 0.000 2.097 146 E HA -0.296 4.055 4.350 0.001 0.000 0.196 146 E C 0.885 177.429 176.600 -0.093 0.000 1.000 146 E CA 2.100 58.475 56.400 -0.042 0.000 0.804 146 E CB 0.223 29.896 29.700 -0.046 0.000 0.740 146 E HN 0.808 nan 8.360 nan 0.000 0.454 147 Q N -1.093 118.606 119.800 -0.168 0.000 2.444 147 Q HA 0.016 4.356 4.340 0.001 0.000 0.206 147 Q C -0.178 175.472 176.000 -0.583 0.000 0.948 147 Q CA 0.608 56.182 55.803 -0.380 0.000 0.946 147 Q CB 0.234 28.659 28.738 -0.522 0.000 1.027 147 Q HN 0.417 nan 8.270 nan 0.000 0.513 148 Y N -1.151 119.143 120.300 -0.010 0.000 2.634 148 Y HA 0.486 5.037 4.550 0.000 0.000 0.292 148 Y C 1.168 177.100 175.900 0.054 0.000 0.996 148 Y CA -0.608 57.510 58.100 0.030 0.000 1.165 148 Y CB 0.289 38.768 38.460 0.032 0.000 1.194 148 Y HN 0.101 nan 8.280 nan 0.000 0.585 149 A N 0.413 123.270 122.820 0.062 0.000 1.865 149 A HA -0.160 4.161 4.320 0.001 0.000 0.217 149 A C 2.419 179.977 177.584 -0.043 0.000 1.191 149 A CA 2.250 54.278 52.037 -0.016 0.000 0.623 149 A CB -1.064 17.871 19.000 -0.109 0.000 0.826 149 A HN 0.646 nan 8.150 nan 0.000 0.444 150 G N -2.224 106.534 108.800 -0.070 0.000 2.408 150 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 150 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 150 G C 1.543 176.611 174.900 0.280 0.000 1.150 150 G CA 1.198 46.272 45.100 -0.044 0.000 0.776 150 G HN 0.576 nan 8.290 nan 0.000 0.542 151 Y N 2.107 122.508 120.300 0.169 0.000 2.128 151 Y HA -0.162 4.389 4.550 0.002 0.000 0.284 151 Y C 3.110 179.073 175.900 0.106 0.000 1.154 151 Y CA 1.910 60.097 58.100 0.145 0.000 1.149 151 Y CB -0.314 38.223 38.460 0.127 0.000 0.976 151 Y HN 0.222 nan 8.280 nan 0.000 0.505 152 S N 0.285 116.074 115.700 0.148 0.000 2.365 152 S HA -0.291 4.180 4.470 0.001 0.000 0.225 152 S C 2.253 176.859 174.600 0.010 0.000 1.039 152 S CA 1.348 59.570 58.200 0.037 0.000 1.033 152 S CB -0.934 62.309 63.200 0.071 0.000 0.887 152 S HN 0.662 nan 8.310 nan 0.000 0.447 153 A N 1.571 124.435 122.820 0.073 0.000 1.902 153 A HA -0.117 4.203 4.320 0.001 0.000 0.217 153 A C 2.372 180.031 177.584 0.124 0.000 1.181 153 A CA 2.078 54.193 52.037 0.131 0.000 0.623 153 A CB -1.033 18.097 19.000 0.216 0.000 0.818 153 A HN 0.646 nan 8.150 nan 0.000 0.443 154 S N -0.410 115.357 115.700 0.111 0.000 2.382 154 S HA -0.164 4.306 4.470 0.001 0.000 0.228 154 S C 1.787 176.339 174.600 -0.080 0.000 1.027 154 S CA 1.492 59.698 58.200 0.010 0.000 0.991 154 S CB -0.214 62.980 63.200 -0.011 0.000 0.823 154 S HN 0.434 nan 8.310 nan 0.000 0.469 155 K N 1.586 121.881 120.400 -0.173 0.000 2.243 155 K HA 0.364 4.685 4.320 0.001 0.000 0.201 155 K C 2.423 179.011 176.600 -0.019 0.000 1.051 155 K CA 0.990 57.177 56.287 -0.167 0.000 0.970 155 K CB -1.049 31.263 32.500 -0.313 0.000 0.755 155 K HN 0.488 nan 8.250 nan 0.000 0.465 156 A N 1.644 124.483 122.820 0.032 0.000 1.933 156 A HA -0.077 4.244 4.320 0.001 0.000 0.218 156 A C 2.395 180.026 177.584 0.079 0.000 1.175 156 A CA 1.954 54.047 52.037 0.093 0.000 0.628 156 A CB -0.541 18.517 19.000 0.097 0.000 0.814 156 A HN 0.258 nan 8.150 nan 0.000 0.444 157 A N -0.540 122.312 122.820 0.054 0.000 1.902 157 A HA -0.021 4.300 4.320 0.001 0.000 0.217 157 A C 2.221 179.832 177.584 0.045 0.000 1.181 157 A CA 1.779 53.844 52.037 0.047 0.000 0.623 157 A CB -0.955 18.064 19.000 0.032 0.000 0.818 157 A HN 0.388 nan 8.150 nan 0.000 0.443 158 V N 0.059 119.988 119.914 0.025 0.000 2.332 158 V HA -0.245 3.876 4.120 0.001 0.000 0.248 158 V C 2.797 178.921 176.094 0.051 0.000 1.055 158 V CA 2.389 64.703 62.300 0.022 0.000 1.038 158 V CB -0.775 31.035 31.823 -0.021 0.000 0.651 158 V HN 0.583 nan 8.190 nan 0.000 0.450 159 S N 0.156 115.909 115.700 0.088 0.000 2.382 159 S HA -0.159 4.312 4.470 0.001 0.000 0.228 159 S C 2.196 176.857 174.600 0.102 0.000 1.027 159 S CA 1.338 59.623 58.200 0.142 0.000 0.991 159 S CB -0.463 62.887 63.200 0.251 0.000 0.823 159 S HN 0.665 nan 8.310 nan 0.000 0.469 160 A N 1.541 124.412 122.820 0.085 0.000 1.933 160 A HA 0.020 4.341 4.320 0.001 0.000 0.218 160 A C 2.089 179.708 177.584 0.060 0.000 1.175 160 A CA 1.050 53.127 52.037 0.067 0.000 0.628 160 A CB -0.699 18.337 19.000 0.061 0.000 0.814 160 A HN 0.455 nan 8.150 nan 0.000 0.444 161 L N -0.701 120.560 121.223 0.063 0.000 2.083 161 L HA -0.166 4.175 4.340 0.001 0.000 0.209 161 L C 2.759 179.648 176.870 0.033 0.000 1.083 161 L CA 1.677 56.553 54.840 0.060 0.000 0.752 161 L CB -0.997 41.106 42.059 0.074 0.000 0.899 161 L HN 0.341 nan 8.230 nan 0.000 0.433 162 T N -0.558 114.019 114.554 0.038 0.000 2.684 162 T HA -0.199 4.152 4.350 0.001 0.000 0.267 162 T C 2.047 176.764 174.700 0.028 0.000 1.036 162 T CA 1.335 63.455 62.100 0.033 0.000 1.148 162 T CB -0.170 68.734 68.868 0.060 0.000 0.863 162 T HN 0.304 nan 8.240 nan 0.000 0.436 163 R N 0.788 121.310 120.500 0.037 0.000 2.092 163 R HA 0.070 4.410 4.340 0.001 0.000 0.231 163 R C 2.838 179.147 176.300 0.015 0.000 1.119 163 R CA 1.175 57.291 56.100 0.025 0.000 0.970 163 R CB -0.456 29.861 30.300 0.028 0.000 0.864 163 R HN 0.364 nan 8.270 nan 0.000 0.440 164 A N 1.355 124.187 122.820 0.019 0.000 1.902 164 A HA -0.118 4.203 4.320 0.001 0.000 0.217 164 A C 2.379 179.961 177.584 -0.002 0.000 1.181 164 A CA 1.712 53.757 52.037 0.014 0.000 0.623 164 A CB -0.617 18.401 19.000 0.031 0.000 0.818 164 A HN 0.391 nan 8.150 nan 0.000 0.443 165 A N -0.153 122.662 122.820 -0.009 0.000 1.877 165 A HA 0.171 4.491 4.320 0.001 0.000 0.216 165 A C 2.522 180.102 177.584 -0.008 0.000 1.186 165 A CA 2.117 54.140 52.037 -0.023 0.000 0.620 165 A CB -1.069 17.905 19.000 -0.043 0.000 0.822 165 A HN 1.076 nan 8.150 nan 0.000 0.443 166 A N -0.595 122.223 122.820 -0.003 0.000 1.902 166 A HA -0.048 4.273 4.320 0.001 0.000 0.217 166 A C 2.154 179.730 177.584 -0.014 0.000 1.181 166 A CA 1.773 53.809 52.037 -0.002 0.000 0.623 166 A CB -0.598 18.403 19.000 0.002 0.000 0.818 166 A HN 0.682 nan 8.150 nan 0.000 0.443 167 L N -0.319 120.894 121.223 -0.016 0.000 2.056 167 L HA -0.068 4.273 4.340 0.001 0.000 0.207 167 L C 2.530 179.370 176.870 -0.049 0.000 1.078 167 L CA 2.457 57.280 54.840 -0.028 0.000 0.749 167 L CB -0.647 41.400 42.059 -0.020 0.000 0.901 167 L HN 0.273 nan 8.230 nan 0.000 0.433 168 S N -1.243 114.431 115.700 -0.044 0.000 2.370 168 S HA -0.235 4.235 4.470 0.001 0.000 0.226 168 S C 2.058 176.575 174.600 -0.138 0.000 1.033 168 S CA 1.565 59.722 58.200 -0.073 0.000 1.011 168 S CB -0.752 62.429 63.200 -0.032 0.000 0.852 168 S HN 0.656 nan 8.310 nan 0.000 0.457 169 C N 0.927 120.187 119.300 -0.066 0.000 2.429 169 C HA -0.020 4.441 4.460 0.001 0.000 0.277 169 C C 2.779 177.677 174.990 -0.153 0.000 1.262 169 C CA 0.775 59.755 59.018 -0.064 0.000 1.733 169 C CB -1.148 26.642 27.740 0.083 0.000 2.010 169 C HN 0.587 nan 8.230 nan 0.000 0.483 170 R N 1.190 121.633 120.500 -0.096 0.000 2.073 170 R HA -0.127 4.214 4.340 0.001 0.000 0.234 170 R C 2.149 178.370 176.300 -0.131 0.000 1.134 170 R CA 1.499 57.545 56.100 -0.090 0.000 0.952 170 R CB -0.183 30.084 30.300 -0.055 0.000 0.850 170 R HN 0.499 nan 8.270 nan 0.000 0.433 171 K N -0.349 119.965 120.400 -0.144 0.000 2.148 171 K HA -0.094 4.226 4.320 0.001 0.000 0.204 171 K C 1.844 178.316 176.600 -0.213 0.000 1.050 171 K CA 0.964 57.166 56.287 -0.142 0.000 0.942 171 K CB 0.158 32.591 32.500 -0.111 0.000 0.724 171 K HN 0.172 nan 8.250 nan 0.000 0.446 172 Q N -0.626 118.945 119.800 -0.382 0.000 2.360 172 Q HA 0.081 4.421 4.340 0.001 0.000 0.202 172 Q C 0.789 176.468 176.000 -0.534 0.000 0.915 172 Q CA 0.619 56.082 55.803 -0.567 0.000 0.943 172 Q CB 0.911 29.012 28.738 -1.061 0.000 1.064 172 Q HN 0.496 nan 8.270 nan 0.000 0.511 173 G N 0.781 109.381 108.800 -0.333 0.000 2.176 173 G HA2 -0.292 3.668 3.960 0.001 0.000 0.252 173 G HA3 -0.292 3.668 3.960 0.001 0.000 0.252 173 G C -0.323 174.582 174.900 0.007 0.000 1.024 173 G CA -0.051 44.970 45.100 -0.131 0.000 0.755 173 G HN 0.403 nan 8.290 nan 0.000 0.507 174 Y N -0.597 119.690 120.300 -0.021 0.000 2.304 174 Y HA 0.467 5.018 4.550 0.002 0.000 0.328 174 Y C 1.135 177.021 175.900 -0.023 0.000 1.123 174 Y CA -0.651 57.435 58.100 -0.023 0.000 1.218 174 Y CB 1.443 39.887 38.460 -0.028 0.000 1.207 174 Y HN 0.282 nan 8.280 nan 0.000 0.495 175 A N 5.934 128.837 122.820 0.138 0.000 3.135 175 A HA 0.379 4.699 4.320 0.001 0.000 0.253 175 A C -0.306 177.306 177.584 0.047 0.000 1.638 175 A CA -0.078 51.996 52.037 0.062 0.000 1.295 175 A CB -1.359 17.663 19.000 0.036 0.000 1.106 175 A HN 0.696 nan 8.150 nan 0.000 0.648 176 I N 0.618 121.228 120.570 0.067 0.000 2.436 176 I HA 0.397 4.568 4.170 0.001 0.000 0.289 176 I C -0.192 175.940 176.117 0.024 0.000 1.010 176 I CA -0.772 60.553 61.300 0.041 0.000 1.098 176 I CB 1.875 39.910 38.000 0.059 0.000 1.266 176 I HN 0.329 nan 8.210 nan 0.000 0.434 177 R N 4.548 125.049 120.500 0.002 0.000 2.540 177 R HA 0.755 5.096 4.340 0.001 0.000 0.287 177 R C -1.175 175.123 176.300 -0.003 0.000 0.980 177 R CA -0.648 55.448 56.100 -0.006 0.000 0.966 177 R CB 1.824 32.109 30.300 -0.024 0.000 1.106 177 R HN 0.340 nan 8.270 nan 0.000 0.480 178 V N 2.706 122.621 119.914 0.002 0.000 2.525 178 V HA 0.508 4.629 4.120 0.001 0.000 0.299 178 V C -0.646 175.459 176.094 0.018 0.000 1.034 178 V CA -0.912 61.391 62.300 0.006 0.000 0.863 178 V CB 1.655 33.479 31.823 0.002 0.000 0.999 178 V HN 0.766 nan 8.190 nan 0.000 0.423 179 N N 1.752 120.470 118.700 0.030 0.000 2.525 179 N HA 0.634 5.375 4.740 0.001 0.000 0.270 179 N C -0.979 174.576 175.510 0.076 0.000 1.321 179 N CA -0.526 52.557 53.050 0.056 0.000 0.797 179 N CB 2.644 41.162 38.487 0.053 0.000 1.529 179 N HN 0.762 nan 8.380 nan 0.000 0.491 180 S N -0.166 115.612 115.700 0.130 0.000 2.568 180 S HA 0.751 5.221 4.470 0.001 0.000 0.302 180 S C -0.490 174.234 174.600 0.205 0.000 1.082 180 S CA -0.705 57.572 58.200 0.130 0.000 1.009 180 S CB 1.293 64.595 63.200 0.170 0.000 1.069 180 S HN 0.431 nan 8.310 nan 0.000 0.500 181 I N 2.140 122.756 120.570 0.076 0.000 2.509 181 I HA 0.368 4.539 4.170 0.001 0.000 0.293 181 I C -0.437 175.675 176.117 -0.008 0.000 1.020 181 I CA -0.628 60.763 61.300 0.151 0.000 1.088 181 I CB 1.725 39.784 38.000 0.098 0.000 1.267 181 I HN 0.714 nan 8.210 nan 0.000 0.430 182 H N 5.859 125.008 119.070 0.133 0.000 2.530 182 H HA 0.296 4.853 4.556 0.001 0.000 0.246 182 H C -2.530 172.828 175.328 0.051 0.000 1.346 182 H CA -1.717 54.390 56.048 0.100 0.000 1.424 182 H CB 0.932 30.777 29.762 0.138 0.000 1.445 182 H HN 0.246 nan 8.280 nan 0.000 0.511 183 P HA 0.041 nan 4.420 nan 0.000 0.276 183 P C 0.498 177.808 177.300 0.016 0.000 1.252 183 P CA -0.296 62.818 63.100 0.024 0.000 0.802 183 P CB 1.806 33.521 31.700 0.026 0.000 1.035 184 D N -0.072 120.324 120.400 -0.007 0.000 2.197 184 D HA 0.224 4.864 4.640 0.001 0.000 0.290 184 D C 0.620 176.989 176.300 0.116 0.000 1.145 184 D CA -0.054 53.982 54.000 0.060 0.000 1.061 184 D CB -0.420 40.462 40.800 0.138 0.000 1.151 184 D HN 0.378 nan 8.370 nan 0.000 0.504 185 G N -0.261 108.652 108.800 0.190 0.000 2.503 185 G HA2 0.449 4.409 3.960 0.001 0.000 0.257 185 G HA3 0.449 4.409 3.960 0.001 0.000 0.257 185 G C -0.289 174.723 174.900 0.187 0.000 1.214 185 G CA -0.320 44.854 45.100 0.124 0.000 0.839 185 G HN 0.307 nan 8.290 nan 0.000 0.559 186 I N 1.389 122.023 120.570 0.107 0.000 2.362 186 I HA 0.150 4.320 4.170 0.001 0.000 0.289 186 I C -0.702 175.481 176.117 0.111 0.000 0.994 186 I CA -1.397 59.977 61.300 0.123 0.000 1.158 186 I CB 1.249 39.288 38.000 0.065 0.000 1.315 186 I HN 0.487 nan 8.210 nan 0.000 0.451 187 Y N 7.316 127.636 120.300 0.033 0.000 2.480 187 Y HA 0.377 4.927 4.550 0.001 0.000 0.341 187 Y C 0.542 176.448 175.900 0.009 0.000 1.031 187 Y CA -0.066 58.039 58.100 0.008 0.000 1.295 187 Y CB 0.405 38.864 38.460 -0.003 0.000 1.162 187 Y HN 0.730 nan 8.280 nan 0.000 0.523 188 T N 3.135 117.361 114.554 -0.547 0.000 2.865 188 T HA 0.405 4.755 4.350 0.001 0.000 0.294 188 T C -2.299 172.051 174.700 -0.584 0.000 1.119 188 T CA -2.211 59.609 62.100 -0.467 0.000 1.007 188 T CB 1.908 70.654 68.868 -0.203 0.000 1.225 188 T HN 0.209 nan 8.240 nan 0.000 0.515 189 P HA -0.103 nan 4.420 nan 0.000 0.216 189 P C 1.832 179.028 177.300 -0.175 0.000 1.150 189 P CA 1.392 64.356 63.100 -0.228 0.000 0.843 189 P CB -0.075 31.549 31.700 -0.128 0.000 0.787 190 M N -2.031 117.478 119.600 -0.152 0.000 2.065 190 M HA -0.213 4.268 4.480 0.001 0.000 0.259 190 M C 2.315 178.553 176.300 -0.102 0.000 1.071 190 M CA 2.046 57.284 55.300 -0.103 0.000 1.109 190 M CB -0.880 31.671 32.600 -0.082 0.000 1.313 190 M HN 0.020 nan 8.290 nan 0.000 0.408 191 M N -0.058 119.462 119.600 -0.133 0.000 2.065 191 M HA -0.287 4.193 4.480 0.001 0.000 0.259 191 M C 2.157 178.414 176.300 -0.071 0.000 1.069 191 M CA 2.029 57.276 55.300 -0.088 0.000 1.110 191 M CB -0.330 32.224 32.600 -0.077 0.000 1.328 191 M HN 0.194 nan 8.290 nan 0.000 0.405 192 Q N 0.330 120.036 119.800 -0.157 0.000 2.170 192 Q HA -0.078 4.262 4.340 0.001 0.000 0.203 192 Q C 1.679 177.672 176.000 -0.012 0.000 0.976 192 Q CA 2.264 58.049 55.803 -0.029 0.000 0.858 192 Q CB -0.418 28.282 28.738 -0.063 0.000 0.907 192 Q HN 0.617 nan 8.270 nan 0.000 0.433 193 A N -0.296 122.496 122.820 -0.048 0.000 1.968 193 A HA -0.079 4.241 4.320 0.001 0.000 0.217 193 A C 2.168 179.744 177.584 -0.013 0.000 1.169 193 A CA 1.410 53.432 52.037 -0.025 0.000 0.638 193 A CB -0.783 18.195 19.000 -0.036 0.000 0.812 193 A HN 0.535 nan 8.150 nan 0.000 0.446 194 S N -0.491 115.199 115.700 -0.017 0.000 2.474 194 S HA 0.109 4.580 4.470 0.001 0.000 0.235 194 S C 0.625 175.230 174.600 0.009 0.000 0.997 194 S CA 0.014 58.212 58.200 -0.004 0.000 0.949 194 S CB -0.670 62.527 63.200 -0.005 0.000 0.766 194 S HN 0.372 nan 8.310 nan 0.000 0.517 195 L N 2.274 123.507 121.223 0.017 0.000 2.371 195 L HA 0.448 4.789 4.340 0.001 0.000 0.272 195 L C -2.010 174.872 176.870 0.020 0.000 1.124 195 L CA -2.341 52.516 54.840 0.028 0.000 0.816 195 L CB 0.224 42.314 42.059 0.051 0.000 1.129 195 L HN 0.090 nan 8.230 nan 0.000 0.448 196 P HA 0.092 nan 4.420 nan 0.000 0.272 196 P C -0.805 176.503 177.300 0.012 0.000 1.254 196 P CA -0.523 62.584 63.100 0.011 0.000 0.795 196 P CB 0.391 32.096 31.700 0.008 0.000 1.022 197 K N 0.069 120.473 120.400 0.008 0.000 2.469 197 K HA 0.236 4.556 4.320 0.001 0.000 0.274 197 K C 1.384 177.988 176.600 0.007 0.000 0.983 197 K CA 0.993 57.284 56.287 0.007 0.000 0.974 197 K CB -0.565 31.938 32.500 0.004 0.000 0.913 197 K HN 0.797 nan 8.250 nan 0.000 0.493 198 G N 0.655 109.459 108.800 0.007 0.000 2.302 198 G HA2 -0.284 3.677 3.960 0.001 0.000 0.263 198 G HA3 -0.284 3.677 3.960 0.001 0.000 0.263 198 G C 0.162 175.064 174.900 0.003 0.000 0.995 198 G CA 0.321 45.422 45.100 0.003 0.000 0.622 198 G HN 0.428 nan 8.290 nan 0.000 0.538 199 V N 2.904 122.824 119.914 0.010 0.000 2.356 199 V HA 0.525 4.646 4.120 0.001 0.000 0.258 199 V C 0.968 177.077 176.094 0.025 0.000 1.065 199 V CA 0.261 62.568 62.300 0.011 0.000 0.935 199 V CB 0.600 32.434 31.823 0.017 0.000 1.061 199 V HN 0.830 nan 8.190 nan 0.000 0.484 200 S N 4.031 119.733 115.700 0.005 0.000 2.745 200 S HA 0.429 4.900 4.470 0.001 0.000 0.292 200 S C 1.145 175.711 174.600 -0.058 0.000 1.133 200 S CA -0.690 57.511 58.200 0.001 0.000 0.998 200 S CB 1.522 64.709 63.200 -0.022 0.000 1.087 200 S HN 0.562 nan 8.310 nan 0.000 0.551 201 K N 0.401 120.724 120.400 -0.128 0.000 2.059 201 K HA -0.224 4.097 4.320 0.001 0.000 0.212 201 K C 1.646 178.037 176.600 -0.348 0.000 1.050 201 K CA 2.191 58.198 56.287 -0.466 0.000 0.927 201 K CB -0.386 31.845 32.500 -0.449 0.000 0.714 201 K HN 0.691 nan 8.250 nan 0.000 0.447 202 E N -0.190 119.889 120.200 -0.202 0.000 2.204 202 E HA -0.103 4.248 4.350 0.001 0.000 0.194 202 E C 1.863 178.379 176.600 -0.139 0.000 0.989 202 E CA 0.976 57.279 56.400 -0.163 0.000 0.824 202 E CB 0.030 29.663 29.700 -0.111 0.000 0.756 202 E HN 0.289 nan 8.360 nan 0.000 0.477 203 M N -0.131 119.402 119.600 -0.111 0.000 2.254 203 M HA -0.047 4.434 4.480 0.001 0.000 0.265 203 M C 2.104 178.354 176.300 -0.083 0.000 1.066 203 M CA 1.091 56.344 55.300 -0.078 0.000 1.123 203 M CB -0.334 32.239 32.600 -0.045 0.000 1.388 203 M HN 0.206 nan 8.290 nan 0.000 0.425 204 V N -3.423 116.425 119.914 -0.109 0.000 3.379 204 V HA 0.246 4.367 4.120 0.001 0.000 0.249 204 V C 1.136 177.138 176.094 -0.153 0.000 1.184 204 V CA -0.133 62.114 62.300 -0.088 0.000 1.106 204 V CB -0.395 31.419 31.823 -0.016 0.000 0.826 204 V HN 0.155 nan 8.190 nan 0.000 0.465 205 L N 2.562 123.643 121.223 -0.237 0.000 2.416 205 L HA 0.281 4.622 4.340 0.001 0.000 0.272 205 L C 0.766 177.481 176.870 -0.258 0.000 1.161 205 L CA -0.127 54.540 54.840 -0.289 0.000 0.845 205 L CB 0.263 42.138 42.059 -0.307 0.000 1.119 205 L HN 0.425 nan 8.230 nan 0.000 0.464 206 H N 4.533 123.335 119.070 -0.447 0.000 2.928 206 H HA 0.015 4.572 4.556 0.001 0.000 0.338 206 H C -1.164 174.055 175.328 -0.182 0.000 1.047 206 H CA 0.502 56.359 56.048 -0.319 0.000 1.435 206 H CB 0.862 30.381 29.762 -0.406 0.000 1.428 206 H HN 0.601 nan 8.280 nan 0.000 0.590 207 D N 6.254 126.156 120.400 -0.831 0.000 2.936 207 D HA 0.127 4.767 4.640 0.001 0.000 0.238 207 D C -2.163 173.734 176.300 -0.672 0.000 1.248 207 D CA -1.690 51.997 54.000 -0.522 0.000 0.903 207 D CB 2.579 43.222 40.800 -0.260 0.000 1.544 207 D HN 0.291 nan 8.370 nan 0.000 0.543 208 P HA -0.097 nan 4.420 nan 0.000 0.219 208 P C 0.922 178.162 177.300 -0.100 0.000 1.150 208 P CA 0.783 63.803 63.100 -0.133 0.000 0.814 208 P CB 0.712 32.455 31.700 0.071 0.000 0.787 209 K N -0.299 120.039 120.400 -0.105 0.000 2.128 209 K HA 0.156 4.477 4.320 0.001 0.000 0.202 209 K C 2.186 178.736 176.600 -0.083 0.000 1.050 209 K CA 0.853 57.100 56.287 -0.067 0.000 0.966 209 K CB -0.658 31.814 32.500 -0.045 0.000 0.759 209 K HN 0.266 nan 8.250 nan 0.000 0.454 210 L N -0.283 120.870 121.223 -0.117 0.000 2.638 210 L HA 0.206 4.546 4.340 0.001 0.000 0.232 210 L C 0.570 177.367 176.870 -0.121 0.000 1.099 210 L CA 0.083 54.861 54.840 -0.103 0.000 0.883 210 L CB 0.224 42.225 42.059 -0.096 0.000 1.136 210 L HN 0.173 nan 8.230 nan 0.000 0.492 211 N N 0.400 118.990 118.700 -0.184 0.000 2.732 211 N HA 0.051 4.791 4.740 0.001 0.000 0.230 211 N C 1.094 176.474 175.510 -0.216 0.000 1.487 211 N CA -0.087 52.861 53.050 -0.171 0.000 0.765 211 N CB 0.553 38.940 38.487 -0.167 0.000 1.384 211 N HN 0.122 nan 8.380 nan 0.000 0.530 212 R N 0.016 120.440 120.500 -0.127 0.000 2.237 212 R HA 0.056 4.397 4.340 0.001 0.000 0.219 212 R C 1.233 177.615 176.300 0.137 0.000 1.080 212 R CA 1.379 57.473 56.100 -0.011 0.000 0.995 212 R CB -0.029 30.297 30.300 0.044 0.000 0.875 212 R HN 0.186 nan 8.270 nan 0.000 0.462 213 A N 1.542 124.400 122.820 0.064 0.000 2.218 213 A HA 0.228 4.549 4.320 0.001 0.000 0.209 213 A C 1.149 178.778 177.584 0.075 0.000 1.168 213 A CA 0.278 52.360 52.037 0.075 0.000 0.804 213 A CB -0.253 18.768 19.000 0.034 0.000 0.834 213 A HN 0.455 nan 8.150 nan 0.000 0.482 214 G N -0.620 108.212 108.800 0.054 0.000 2.432 214 G HA2 0.337 4.297 3.960 0.001 0.000 0.239 214 G HA3 0.337 4.297 3.960 0.001 0.000 0.239 214 G C 0.583 175.494 174.900 0.018 0.000 1.291 214 G CA -0.499 44.599 45.100 -0.003 0.000 0.863 214 G HN 0.297 nan 8.290 nan 0.000 0.560 215 R N 0.991 121.476 120.500 -0.025 0.000 2.476 215 R HA 0.271 4.612 4.340 0.001 0.000 0.276 215 R C 0.694 176.994 176.300 -0.000 0.000 0.941 215 R CA 0.054 56.183 56.100 0.049 0.000 1.088 215 R CB 0.639 30.984 30.300 0.074 0.000 1.216 215 R HN 0.505 nan 8.270 nan 0.000 0.533 216 A N 0.889 123.585 122.820 -0.206 0.000 2.324 216 A HA 0.717 5.037 4.320 0.001 0.000 0.330 216 A C -1.241 176.063 177.584 -0.467 0.000 1.165 216 A CA -0.332 51.630 52.037 -0.124 0.000 0.813 216 A CB 0.670 19.676 19.000 0.009 0.000 1.197 216 A HN 0.129 nan 8.150 nan 0.000 0.484 217 Y N 1.010 121.368 120.300 0.097 0.000 2.512 217 Y HA 0.471 5.022 4.550 0.001 0.000 0.348 217 Y C 0.255 176.224 175.900 0.115 0.000 0.990 217 Y CA -1.139 57.014 58.100 0.088 0.000 1.033 217 Y CB 1.613 40.113 38.460 0.066 0.000 1.259 217 Y HN 0.492 nan 8.280 nan 0.000 0.461 218 M N 4.210 123.949 119.600 0.232 0.000 2.239 218 M HA 0.121 4.601 4.480 0.001 0.000 0.348 218 M C -1.552 174.850 176.300 0.170 0.000 1.239 218 M CA -2.501 52.915 55.300 0.194 0.000 1.114 218 M CB 0.309 32.991 32.600 0.138 0.000 1.641 218 M HN 0.420 nan 8.290 nan 0.000 0.453 219 P HA -0.207 nan 4.420 nan 0.000 0.216 219 P C 1.138 178.485 177.300 0.079 0.000 1.150 219 P CA 1.256 64.413 63.100 0.095 0.000 0.843 219 P CB -0.017 31.721 31.700 0.063 0.000 0.787 220 E N 0.330 120.575 120.200 0.074 0.000 2.160 220 E HA -0.210 4.140 4.350 0.001 0.000 0.195 220 E C 1.901 178.540 176.600 0.065 0.000 0.991 220 E CA 0.976 57.411 56.400 0.059 0.000 0.810 220 E CB -0.160 29.572 29.700 0.052 0.000 0.742 220 E HN 0.087 nan 8.360 nan 0.000 0.466 221 R N 0.184 120.734 120.500 0.084 0.000 2.115 221 R HA -0.053 4.288 4.340 0.001 0.000 0.230 221 R C 2.292 178.626 176.300 0.057 0.000 1.111 221 R CA 0.588 56.734 56.100 0.077 0.000 0.976 221 R CB -0.311 30.056 30.300 0.111 0.000 0.870 221 R HN 0.296 nan 8.270 nan 0.000 0.445 222 I N 0.399 121.006 120.570 0.062 0.000 2.406 222 I HA -0.062 4.109 4.170 0.001 0.000 0.249 222 I C 2.398 178.549 176.117 0.056 0.000 1.122 222 I CA 0.814 62.144 61.300 0.050 0.000 1.431 222 I CB -1.521 36.511 38.000 0.053 0.000 1.087 222 I HN -0.018 nan 8.210 nan 0.000 0.424 223 A N 0.575 123.428 122.820 0.055 0.000 1.978 223 A HA -0.210 4.110 4.320 0.001 0.000 0.220 223 A C 2.179 179.800 177.584 0.061 0.000 1.170 223 A CA 1.228 53.296 52.037 0.052 0.000 0.636 223 A CB -0.485 18.539 19.000 0.040 0.000 0.810 223 A HN 0.408 nan 8.150 nan 0.000 0.448 224 Q N -0.786 119.051 119.800 0.060 0.000 2.135 224 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 224 Q C 1.945 178.007 176.000 0.103 0.000 0.981 224 Q CA 1.178 57.022 55.803 0.069 0.000 0.856 224 Q CB -0.476 28.291 28.738 0.049 0.000 0.902 224 Q HN 0.577 nan 8.270 nan 0.000 0.425 225 L N -0.533 120.749 121.223 0.098 0.000 2.109 225 L HA -0.114 4.227 4.340 0.001 0.000 0.207 225 L C 2.393 179.363 176.870 0.166 0.000 1.086 225 L CA 0.925 55.852 54.840 0.144 0.000 0.760 225 L CB -0.839 41.287 42.059 0.111 0.000 0.910 225 L HN -0.028 nan 8.230 nan 0.000 0.437 226 V N -0.710 119.271 119.914 0.110 0.000 2.343 226 V HA -0.265 3.856 4.120 0.001 0.000 0.247 226 V C 2.404 178.547 176.094 0.083 0.000 1.051 226 V CA 1.456 63.808 62.300 0.086 0.000 1.036 226 V CB -0.569 31.293 31.823 0.064 0.000 0.654 226 V HN 0.358 nan 8.190 nan 0.000 0.451 227 L N -0.291 120.989 121.223 0.096 0.000 2.042 227 L HA -0.172 4.169 4.340 0.001 0.000 0.210 227 L C 2.175 179.115 176.870 0.116 0.000 1.076 227 L CA 2.047 56.941 54.840 0.089 0.000 0.749 227 L CB -0.823 41.290 42.059 0.090 0.000 0.893 227 L HN 0.343 nan 8.230 nan 0.000 0.432 228 F N -0.259 119.703 119.950 0.020 0.000 2.102 228 F HA -0.202 4.326 4.527 0.001 0.000 0.298 228 F C 2.051 177.862 175.800 0.019 0.000 1.105 228 F CA 1.777 59.788 58.000 0.018 0.000 1.239 228 F CB -0.434 38.576 39.000 0.017 0.000 0.991 228 F HN 0.049 nan 8.300 nan 0.000 0.474 229 L N -0.219 120.938 121.223 -0.112 0.000 2.201 229 L HA -0.138 4.203 4.340 0.001 0.000 0.212 229 L C 2.675 179.452 176.870 -0.155 0.000 1.105 229 L CA 0.944 55.664 54.840 -0.200 0.000 0.775 229 L CB -1.079 40.962 42.059 -0.031 0.000 0.913 229 L HN 0.252 nan 8.230 nan 0.000 0.440 230 A N -0.921 121.852 122.820 -0.079 0.000 2.014 230 A HA -0.029 4.291 4.320 0.001 0.000 0.218 230 A C 1.471 179.010 177.584 -0.075 0.000 1.163 230 A CA 0.605 52.611 52.037 -0.050 0.000 0.652 230 A CB -0.227 18.769 19.000 -0.006 0.000 0.808 230 A HN 0.330 nan 8.150 nan 0.000 0.449 231 S N 0.586 116.218 115.700 -0.114 0.000 2.601 231 S HA 0.220 4.691 4.470 0.001 0.000 0.271 231 S C 0.303 174.817 174.600 -0.144 0.000 1.305 231 S CA -0.436 57.705 58.200 -0.099 0.000 1.022 231 S CB 0.910 64.076 63.200 -0.057 0.000 0.940 231 S HN 0.396 nan 8.310 nan 0.000 0.525 232 D N 1.616 121.966 120.400 -0.083 0.000 2.263 232 D HA -0.073 4.568 4.640 0.001 0.000 0.208 232 D C 1.361 177.606 176.300 -0.092 0.000 0.971 232 D CA 0.910 54.865 54.000 -0.076 0.000 0.867 232 D CB -0.075 40.703 40.800 -0.037 0.000 0.929 232 D HN 0.483 nan 8.370 nan 0.000 0.492 233 E N -0.033 120.114 120.200 -0.090 0.000 2.338 233 E HA -0.078 4.273 4.350 0.001 0.000 0.197 233 E C 1.705 178.231 176.600 -0.124 0.000 1.007 233 E CA 0.608 56.986 56.400 -0.037 0.000 0.849 233 E CB -0.208 29.546 29.700 0.090 0.000 0.774 233 E HN 0.244 nan 8.360 nan 0.000 0.506 234 S N -0.806 114.647 115.700 -0.412 0.000 2.605 234 S HA 0.037 4.507 4.470 0.001 0.000 0.217 234 S C 1.613 176.073 174.600 -0.233 0.000 0.958 234 S CA 0.287 58.151 58.200 -0.559 0.000 0.919 234 S CB -0.099 62.389 63.200 -1.187 0.000 0.780 234 S HN 0.180 nan 8.310 nan 0.000 0.507 235 S N 0.752 116.367 115.700 -0.142 0.000 2.474 235 S HA -0.017 4.454 4.470 0.001 0.000 0.235 235 S C 1.558 176.129 174.600 -0.049 0.000 0.997 235 S CA 0.692 58.840 58.200 -0.087 0.000 0.949 235 S CB -0.725 62.440 63.200 -0.058 0.000 0.766 235 S HN 0.396 nan 8.310 nan 0.000 0.517 236 V N 0.858 120.754 119.914 -0.029 0.000 2.913 236 V HA 0.216 4.336 4.120 0.001 0.000 0.260 236 V C 0.999 177.087 176.094 -0.009 0.000 1.098 236 V CA 1.124 63.418 62.300 -0.010 0.000 1.121 236 V CB -0.440 31.387 31.823 0.007 0.000 0.714 236 V HN 0.713 nan 8.190 nan 0.000 0.487 237 M N 0.613 120.204 119.600 -0.015 0.000 2.108 237 M HA 0.403 4.883 4.480 0.001 0.000 0.354 237 M C -0.347 175.945 176.300 -0.012 0.000 1.229 237 M CA 0.462 55.761 55.300 -0.003 0.000 1.081 237 M CB 0.856 33.466 32.600 0.017 0.000 1.606 237 M HN 0.226 nan 8.290 nan 0.000 0.467 238 S N 2.658 118.355 115.700 -0.006 0.000 2.533 238 S HA 0.683 5.154 4.470 0.001 0.000 0.271 238 S C 0.115 174.716 174.600 0.001 0.000 1.143 238 S CA 0.260 58.458 58.200 -0.003 0.000 0.891 238 S CB 1.614 64.809 63.200 -0.008 0.000 1.105 238 S HN 1.187 nan 8.310 nan 0.000 0.468 239 G N 1.997 110.802 108.800 0.009 0.000 2.143 239 G HA2 -0.196 3.764 3.960 0.001 0.000 0.248 239 G HA3 -0.196 3.764 3.960 0.001 0.000 0.248 239 G C 0.054 174.964 174.900 0.016 0.000 0.991 239 G CA 0.467 45.575 45.100 0.012 0.000 0.689 239 G HN 0.948 nan 8.290 nan 0.000 0.522 240 S N -0.425 115.289 115.700 0.023 0.000 2.664 240 S HA 0.634 5.104 4.470 0.001 0.000 0.304 240 S C -0.212 174.423 174.600 0.060 0.000 1.099 240 S CA -0.811 57.397 58.200 0.013 0.000 1.003 240 S CB 1.830 65.026 63.200 -0.006 0.000 1.092 240 S HN 0.382 nan 8.310 nan 0.000 0.525 241 E N 1.027 121.236 120.200 0.016 0.000 2.156 241 E HA 0.338 4.689 4.350 0.001 0.000 0.279 241 E C -1.366 175.252 176.600 0.030 0.000 0.965 241 E CA -0.547 55.900 56.400 0.078 0.000 0.789 241 E CB 0.937 30.567 29.700 -0.117 0.000 1.098 241 E HN 0.194 nan 8.360 nan 0.000 0.397 242 L N 3.820 125.165 121.223 0.204 0.000 2.255 242 L HA 0.198 4.539 4.340 0.001 0.000 0.289 242 L C -0.051 177.015 176.870 0.326 0.000 1.046 242 L CA -0.038 54.903 54.840 0.167 0.000 0.816 242 L CB 0.288 42.448 42.059 0.167 0.000 1.197 242 L HN 0.443 nan 8.230 nan 0.000 0.427 243 H N 2.677 121.782 119.070 0.059 0.000 2.620 243 H HA 0.484 5.041 4.556 0.000 0.000 0.313 243 H C -0.006 175.361 175.328 0.066 0.000 1.075 243 H CA -0.466 55.639 56.048 0.095 0.000 1.397 243 H CB 1.279 31.053 29.762 0.021 0.000 1.446 243 H HN 0.731 nan 8.280 nan 0.000 0.493 244 A N 3.184 126.107 122.820 0.172 0.000 2.812 244 A HA 0.061 4.381 4.320 0.001 0.000 0.294 244 A C 0.475 177.982 177.584 -0.127 0.000 1.014 244 A CA -0.547 51.493 52.037 0.006 0.000 1.024 244 A CB -0.360 18.644 19.000 0.006 0.000 1.162 244 A HN 0.856 nan 8.150 nan 0.000 0.511 245 D N -1.869 118.501 120.400 -0.051 0.000 2.398 245 D HA 0.053 4.693 4.640 0.001 0.000 0.210 245 D C 0.514 176.742 176.300 -0.121 0.000 1.094 245 D CA 0.135 54.080 54.000 -0.092 0.000 0.839 245 D CB -0.156 40.691 40.800 0.078 0.000 0.963 245 D HN 0.164 nan 8.370 nan 0.000 0.506 246 N N 1.053 119.675 118.700 -0.130 0.000 2.727 246 N HA -0.285 4.456 4.740 0.001 0.000 0.251 246 N C -0.209 175.280 175.510 -0.036 0.000 1.040 246 N CA 0.944 53.921 53.050 -0.122 0.000 0.712 246 N CB -1.875 36.471 38.487 -0.236 0.000 0.912 246 N HN 0.241 nan 8.380 nan 0.000 0.545 247 S N -1.284 114.431 115.700 0.026 0.000 3.682 247 S HA -0.246 4.225 4.470 0.001 0.000 0.354 247 S C 1.099 175.749 174.600 0.083 0.000 1.034 247 S CA 0.712 58.949 58.200 0.060 0.000 1.084 247 S CB -1.605 61.618 63.200 0.039 0.000 0.903 247 S HN 0.618 nan 8.310 nan 0.000 0.470 248 I N 0.865 121.501 120.570 0.109 0.000 2.394 248 I HA 0.153 4.324 4.170 0.001 0.000 0.251 248 I C 0.905 177.101 176.117 0.133 0.000 1.136 248 I CA 0.891 62.256 61.300 0.109 0.000 1.425 248 I CB -0.140 37.910 38.000 0.085 0.000 1.079 248 I HN 0.676 nan 8.210 nan 0.000 0.425 249 L N 1.510 122.857 121.223 0.206 0.000 2.534 249 L HA 0.379 4.719 4.340 0.001 0.000 0.271 249 L C 1.205 178.152 176.870 0.128 0.000 1.178 249 L CA 1.033 56.004 54.840 0.219 0.000 0.907 249 L CB -0.115 42.112 42.059 0.280 0.000 1.164 249 L HN 0.514 nan 8.230 nan 0.000 0.482 250 G N 3.435 112.298 108.800 0.105 0.000 2.234 250 G HA2 -0.214 3.747 3.960 0.001 0.000 0.235 250 G HA3 -0.214 3.747 3.960 0.001 0.000 0.235 250 G C 0.451 175.388 174.900 0.063 0.000 0.997 250 G CA 0.081 45.225 45.100 0.074 0.000 0.623 250 G HN 0.498 nan 8.290 nan 0.000 0.514 251 M N 0.624 120.264 119.600 0.068 0.000 2.240 251 M HA 0.456 4.937 4.480 0.001 0.000 0.333 251 M C 1.773 178.103 176.300 0.049 0.000 1.110 251 M CA 1.401 56.737 55.300 0.059 0.000 1.173 251 M CB 0.152 32.792 32.600 0.067 0.000 1.458 251 M HN 1.451 nan 8.290 nan 0.000 0.458 252 G N 1.757 110.582 108.800 0.042 0.000 2.179 252 G HA2 -0.212 3.749 3.960 0.001 0.000 0.260 252 G HA3 -0.212 3.749 3.960 0.001 0.000 0.260 252 G C -0.031 174.887 174.900 0.029 0.000 0.977 252 G CA 0.155 45.275 45.100 0.033 0.000 0.641 252 G HN 0.548 nan 8.290 nan 0.000 0.533 253 L N 0.000 121.242 121.223 0.032 0.000 2.949 253 L HA 0.000 4.341 4.340 0.001 0.000 0.249 253 L CA 0.000 54.857 54.840 0.029 0.000 0.813 253 L CB 0.000 42.079 42.059 0.033 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502