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 3a28_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKVAMVTGGA QGIGRGISEK LAADGFDIAV ADLPQQEEQA AETIKLIEAA DATA SEQUENCE DQKAVFVGLD VTDKANFDSA IDEAAEKLGG FDVLVNNAGI AQIKPLLEVT DATA SEQUENCE EEDLKQIYSV NVFSVFFGIQ AASRKFDELG VKGKIINAAS IAAIQGFPIL DATA SEQUENCE SAYSTTKFAV RGLTQAAAQE LAPKGHTVNA YAPGIVGTGM WEQIDAELSK DATA SEQUENCE INGKPIGENF KEYSSSIALG RPSVPEDVAG LVSFLASENS NYVTGQVMLV DATA SEQUENCE DGGMLYN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 3 K N 1.745 122.072 120.400 -0.121 0.000 2.319 3 K HA 0.422 4.760 4.320 0.031 0.000 0.265 3 K C -0.407 176.299 176.600 0.176 0.000 1.000 3 K CA -0.257 56.004 56.287 -0.043 0.000 0.943 3 K CB 0.707 33.029 32.500 -0.296 0.000 0.950 3 K HN 0.449 nan 8.250 nan 0.000 0.485 4 V N 0.865 120.921 119.914 0.237 0.000 2.604 4 V HA 0.602 4.740 4.120 0.031 0.000 0.305 4 V C -0.453 175.666 176.094 0.041 0.000 1.043 4 V CA -0.933 61.477 62.300 0.184 0.000 0.888 4 V CB 1.709 33.605 31.823 0.121 0.000 0.995 4 V HN 0.885 nan 8.190 nan 0.000 0.429 5 A N 5.288 128.077 122.820 -0.052 0.000 2.393 5 A HA 0.888 5.226 4.320 0.031 0.000 0.306 5 A C -0.822 176.659 177.584 -0.171 0.000 1.050 5 A CA -0.605 51.269 52.037 -0.271 0.000 0.724 5 A CB 1.814 20.524 19.000 -0.483 0.000 1.248 5 A HN 0.929 nan 8.150 nan 0.000 0.424 6 M N 3.126 122.617 119.600 -0.182 0.000 2.268 6 M HA 0.642 5.140 4.480 0.031 0.000 0.344 6 M C -1.841 174.460 176.300 0.002 0.000 1.106 6 M CA -0.506 54.795 55.300 0.002 0.000 1.010 6 M CB 1.272 33.996 32.600 0.207 0.000 1.649 6 M HN 0.363 nan 8.290 nan 0.000 0.443 7 V N 4.297 124.217 119.914 0.010 0.000 2.350 7 V HA 0.350 4.488 4.120 0.031 0.000 0.285 7 V C 0.231 176.343 176.094 0.030 0.000 1.014 7 V CA -0.716 61.596 62.300 0.020 0.000 0.831 7 V CB 1.287 33.110 31.823 0.001 0.000 1.000 7 V HN 0.954 nan 8.190 nan 0.000 0.433 8 T N 0.943 115.527 114.554 0.049 0.000 2.913 8 T HA 0.513 4.881 4.350 0.031 0.000 0.297 8 T C 1.175 175.893 174.700 0.029 0.000 1.029 8 T CA 0.430 62.532 62.100 0.005 0.000 1.104 8 T CB 1.348 70.215 68.868 -0.002 0.000 0.964 8 T HN 1.852 nan 8.240 nan 0.000 0.532 9 G N 1.235 110.044 108.800 0.015 0.000 2.225 9 G HA2 -0.168 3.811 3.960 0.031 0.000 0.267 9 G HA3 -0.168 3.811 3.960 0.031 0.000 0.267 9 G C 0.829 175.766 174.900 0.062 0.000 1.024 9 G CA 0.142 45.268 45.100 0.045 0.000 0.784 9 G HN 1.474 nan 8.290 nan 0.000 0.507 10 G N -0.600 108.239 108.800 0.065 0.000 3.026 10 G HA2 0.440 4.418 3.960 0.031 0.000 0.208 10 G HA3 0.440 4.418 3.960 0.031 0.000 0.208 10 G C 1.521 176.476 174.900 0.092 0.000 1.169 10 G CA 1.369 46.511 45.100 0.070 0.000 0.788 10 G HN 1.388 nan 8.290 nan 0.000 0.533 11 A N -0.350 122.539 122.820 0.114 0.000 2.119 11 A HA 0.320 4.658 4.320 0.031 0.000 0.217 11 A C 1.181 178.794 177.584 0.049 0.000 1.153 11 A CA 1.344 53.442 52.037 0.100 0.000 0.692 11 A CB -0.115 18.953 19.000 0.112 0.000 0.799 11 A HN 0.617 nan 8.150 nan 0.000 0.458 12 Q N -4.646 115.182 119.800 0.046 0.000 2.841 12 Q HA 0.468 4.827 4.340 0.031 0.000 0.309 12 Q C 0.348 176.369 176.000 0.034 0.000 0.868 12 Q CA -0.553 55.268 55.803 0.030 0.000 0.760 12 Q CB -0.098 28.652 28.738 0.019 0.000 1.454 12 Q HN 1.396 nan 8.270 nan 0.000 0.449 13 G N 0.719 109.536 108.800 0.028 0.000 2.582 13 G HA2 -0.338 3.640 3.960 0.031 0.000 0.288 13 G HA3 -0.338 3.640 3.960 0.031 0.000 0.288 13 G C 0.675 175.599 174.900 0.040 0.000 1.247 13 G CA 0.473 45.595 45.100 0.037 0.000 0.972 13 G HN 0.842 nan 8.290 nan 0.000 0.557 14 I N 1.796 122.400 120.570 0.056 0.000 2.361 14 I HA -0.063 4.125 4.170 0.031 0.000 0.251 14 I C 3.045 179.179 176.117 0.028 0.000 1.133 14 I CA 1.745 63.073 61.300 0.047 0.000 1.413 14 I CB -0.770 37.285 38.000 0.091 0.000 1.073 14 I HN 0.638 nan 8.210 nan 0.000 0.424 15 G N 0.838 109.668 108.800 0.050 0.000 2.418 15 G HA2 -0.278 3.700 3.960 0.031 0.000 0.217 15 G HA3 -0.278 3.700 3.960 0.031 0.000 0.217 15 G C 1.796 176.711 174.900 0.024 0.000 1.158 15 G CA 0.717 45.843 45.100 0.043 0.000 0.771 15 G HN 0.313 nan 8.290 nan 0.000 0.545 16 R N 0.298 120.815 120.500 0.028 0.000 2.075 16 R HA 0.002 4.360 4.340 0.031 0.000 0.232 16 R C 2.738 179.044 176.300 0.010 0.000 1.126 16 R CA 1.571 57.685 56.100 0.024 0.000 0.963 16 R CB -0.749 29.566 30.300 0.024 0.000 0.858 16 R HN 0.290 nan 8.270 nan 0.000 0.435 17 G N 1.159 109.961 108.800 0.003 0.000 2.442 17 G HA2 -0.228 3.751 3.960 0.031 0.000 0.219 17 G HA3 -0.228 3.751 3.960 0.031 0.000 0.219 17 G C 1.475 176.358 174.900 -0.028 0.000 1.141 17 G CA 0.920 46.014 45.100 -0.009 0.000 0.763 17 G HN 0.289 nan 8.290 nan 0.000 0.554 18 I N 0.823 121.363 120.570 -0.049 0.000 2.202 18 I HA -0.148 4.040 4.170 0.031 0.000 0.242 18 I C 3.013 179.097 176.117 -0.055 0.000 1.091 18 I CA 1.017 62.268 61.300 -0.082 0.000 1.368 18 I CB -0.279 37.648 38.000 -0.120 0.000 1.058 18 I HN 0.098 nan 8.210 nan 0.000 0.410 19 S N 0.329 116.012 115.700 -0.028 0.000 2.359 19 S HA -0.283 4.205 4.470 0.031 0.000 0.224 19 S C 1.930 176.534 174.600 0.007 0.000 1.035 19 S CA 1.891 60.085 58.200 -0.010 0.000 1.018 19 S CB -0.367 62.843 63.200 0.015 0.000 0.876 19 S HN 0.507 nan 8.310 nan 0.000 0.448 20 E N 1.146 121.352 120.200 0.010 0.000 2.051 20 E HA -0.251 4.117 4.350 0.031 0.000 0.192 20 E C 2.013 178.627 176.600 0.023 0.000 0.991 20 E CA 1.400 57.811 56.400 0.019 0.000 0.799 20 E CB -0.110 29.599 29.700 0.014 0.000 0.748 20 E HN 0.226 nan 8.360 nan 0.000 0.449 21 K N 0.743 121.149 120.400 0.010 0.000 2.002 21 K HA -0.108 4.231 4.320 0.031 0.000 0.209 21 K C 2.139 178.768 176.600 0.048 0.000 1.048 21 K CA 1.525 57.823 56.287 0.018 0.000 0.930 21 K CB -0.463 32.033 32.500 -0.006 0.000 0.714 21 K HN 0.228 nan 8.250 nan 0.000 0.438 22 L N 0.068 121.307 121.223 0.028 0.000 2.083 22 L HA -0.150 4.208 4.340 0.031 0.000 0.209 22 L C 2.481 179.479 176.870 0.213 0.000 1.083 22 L CA 1.257 56.150 54.840 0.088 0.000 0.752 22 L CB -0.722 41.260 42.059 -0.128 0.000 0.899 22 L HN 0.294 nan 8.230 nan 0.000 0.433 23 A N 0.258 123.150 122.820 0.121 0.000 1.908 23 A HA -0.190 4.148 4.320 0.031 0.000 0.218 23 A C 2.536 180.179 177.584 0.098 0.000 1.181 23 A CA 1.809 53.916 52.037 0.117 0.000 0.627 23 A CB -0.694 18.349 19.000 0.072 0.000 0.818 23 A HN 0.404 nan 8.150 nan 0.000 0.445 24 A N -0.298 122.569 122.820 0.079 0.000 2.019 24 A HA -0.136 4.202 4.320 0.031 0.000 0.219 24 A C 1.555 179.178 177.584 0.065 0.000 1.164 24 A CA 1.708 53.780 52.037 0.058 0.000 0.644 24 A CB -0.426 18.601 19.000 0.045 0.000 0.805 24 A HN 0.462 nan 8.150 nan 0.000 0.449 25 D N -1.468 118.999 120.400 0.112 0.000 2.347 25 D HA 0.213 4.871 4.640 0.031 0.000 0.215 25 D C 1.359 177.671 176.300 0.019 0.000 0.976 25 D CA 1.245 55.310 54.000 0.108 0.000 0.884 25 D CB 0.222 41.155 40.800 0.223 0.000 0.915 25 D HN 0.617 nan 8.370 nan 0.000 0.526 26 G N -0.124 108.691 108.800 0.025 0.000 2.205 26 G HA2 -0.197 3.781 3.960 0.031 0.000 0.180 26 G HA3 -0.197 3.781 3.960 0.031 0.000 0.180 26 G C 0.008 174.816 174.900 -0.152 0.000 1.004 26 G CA -0.685 44.358 45.100 -0.095 0.000 0.670 26 G HN 0.173 nan 8.290 nan 0.000 0.496 27 F N 1.744 121.689 119.950 -0.008 0.000 2.379 27 F HA 0.559 5.105 4.527 0.031 0.000 0.332 27 F C 0.539 176.337 175.800 -0.003 0.000 1.096 27 F CA -0.663 57.329 58.000 -0.012 0.000 1.105 27 F CB 0.927 39.913 39.000 -0.024 0.000 1.189 27 F HN -0.134 nan 8.300 nan 0.000 0.515 28 D N 2.603 123.124 120.400 0.202 0.000 2.255 28 D HA 0.354 5.012 4.640 0.031 0.000 0.249 28 D C -0.241 176.138 176.300 0.132 0.000 1.078 28 D CA 0.077 54.154 54.000 0.128 0.000 0.896 28 D CB 1.343 42.201 40.800 0.096 0.000 1.194 28 D HN 0.077 nan 8.370 nan 0.000 0.429 29 I N 0.920 121.546 120.570 0.094 0.000 2.530 29 I HA 0.425 4.613 4.170 0.031 0.000 0.297 29 I C -0.010 176.145 176.117 0.063 0.000 1.011 29 I CA -1.056 60.283 61.300 0.065 0.000 1.107 29 I CB 1.368 39.398 38.000 0.050 0.000 1.285 29 I HN 0.255 nan 8.210 nan 0.000 0.436 30 A N 6.366 129.217 122.820 0.052 0.000 2.273 30 A HA 0.600 4.939 4.320 0.031 0.000 0.320 30 A C -0.449 177.148 177.584 0.023 0.000 1.358 30 A CA -0.488 51.579 52.037 0.051 0.000 0.910 30 A CB 0.524 19.576 19.000 0.087 0.000 1.159 30 A HN 0.427 nan 8.150 nan 0.000 0.526 31 V N 2.879 122.811 119.914 0.031 0.000 2.372 31 V HA 0.466 4.604 4.120 0.031 0.000 0.261 31 V C 0.730 176.748 176.094 -0.127 0.000 1.055 31 V CA 0.103 62.429 62.300 0.044 0.000 0.930 31 V CB 0.523 32.458 31.823 0.187 0.000 1.031 31 V HN 0.966 nan 8.190 nan 0.000 0.479 32 A N 4.558 127.287 122.820 -0.151 0.000 2.276 32 A HA 0.777 5.115 4.320 0.031 0.000 0.316 32 A C -0.351 177.110 177.584 -0.205 0.000 1.229 32 A CA -0.319 51.531 52.037 -0.312 0.000 0.851 32 A CB 0.866 19.728 19.000 -0.230 0.000 1.165 32 A HN 0.770 nan 8.150 nan 0.000 0.513 33 D N 1.205 121.448 120.400 -0.263 0.000 2.692 33 D HA 0.269 4.927 4.640 0.031 0.000 0.290 33 D C -0.786 175.565 176.300 0.086 0.000 1.281 33 D CA -0.465 53.547 54.000 0.021 0.000 0.804 33 D CB 0.997 41.956 40.800 0.266 0.000 1.331 33 D HN 0.449 nan 8.370 nan 0.000 0.432 34 L N 1.966 123.263 121.223 0.123 0.000 2.514 34 L HA 0.079 4.437 4.340 0.031 0.000 0.280 34 L C -1.267 175.750 176.870 0.245 0.000 1.223 34 L CA -0.904 54.007 54.840 0.117 0.000 0.864 34 L CB 0.165 42.267 42.059 0.072 0.000 1.118 34 L HN 0.332 nan 8.230 nan 0.000 0.494 35 P HA -0.251 nan 4.420 nan 0.000 0.216 35 P C 1.235 178.603 177.300 0.114 0.000 1.157 35 P CA 1.398 64.635 63.100 0.228 0.000 0.880 35 P CB 0.023 31.796 31.700 0.122 0.000 0.791 36 Q N -0.902 118.936 119.800 0.062 0.000 2.368 36 Q HA -0.194 4.165 4.340 0.031 0.000 0.210 36 Q C 1.636 177.620 176.000 -0.026 0.000 0.982 36 Q CA 1.004 56.812 55.803 0.009 0.000 0.884 36 Q CB -0.873 27.871 28.738 0.010 0.000 0.933 36 Q HN 0.328 nan 8.270 nan 0.000 0.460 37 Q N 0.691 120.490 119.800 -0.001 0.000 2.403 37 Q HA -0.017 4.342 4.340 0.031 0.000 0.203 37 Q C 1.253 177.085 176.000 -0.280 0.000 0.932 37 Q CA 0.461 56.233 55.803 -0.052 0.000 0.945 37 Q CB 0.425 29.200 28.738 0.061 0.000 1.045 37 Q HN 0.607 nan 8.270 nan 0.000 0.511 38 E N 1.725 121.607 120.200 -0.531 0.000 2.049 38 E HA -0.256 4.112 4.350 0.031 0.000 0.198 38 E C 1.743 177.998 176.600 -0.576 0.000 1.007 38 E CA 1.493 57.229 56.400 -1.106 0.000 0.809 38 E CB 0.110 29.312 29.700 -0.831 0.000 0.749 38 E HN 0.355 nan 8.360 nan 0.000 0.450 39 E N -0.238 119.775 120.200 -0.312 0.000 2.070 39 E HA -0.327 4.041 4.350 0.031 0.000 0.197 39 E C 2.183 178.688 176.600 -0.159 0.000 1.004 39 E CA 1.632 57.919 56.400 -0.189 0.000 0.805 39 E CB -0.081 29.546 29.700 -0.121 0.000 0.744 39 E HN 0.192 nan 8.360 nan 0.000 0.451 40 Q N 0.381 120.093 119.800 -0.147 0.000 2.096 40 Q HA -0.140 4.218 4.340 0.031 0.000 0.204 40 Q C 1.827 177.773 176.000 -0.089 0.000 0.982 40 Q CA 2.081 57.829 55.803 -0.093 0.000 0.850 40 Q CB -0.452 28.247 28.738 -0.065 0.000 0.901 40 Q HN 0.317 nan 8.270 nan 0.000 0.422 41 A N 0.029 122.762 122.820 -0.145 0.000 2.125 41 A HA 0.014 4.352 4.320 0.031 0.000 0.219 41 A C 2.204 179.751 177.584 -0.062 0.000 1.156 41 A CA 1.384 53.374 52.037 -0.078 0.000 0.671 41 A CB -0.971 17.975 19.000 -0.089 0.000 0.794 41 A HN 0.522 nan 8.150 nan 0.000 0.459 42 A N -0.495 122.260 122.820 -0.109 0.000 2.032 42 A HA -0.192 4.146 4.320 0.031 0.000 0.221 42 A C 2.000 179.568 177.584 -0.026 0.000 1.165 42 A CA 1.788 53.787 52.037 -0.064 0.000 0.645 42 A CB -0.325 18.630 19.000 -0.075 0.000 0.807 42 A HN 0.461 nan 8.150 nan 0.000 0.453 43 E N -0.504 119.682 120.200 -0.024 0.000 2.072 43 E HA -0.094 4.274 4.350 0.031 0.000 0.190 43 E C 2.123 178.727 176.600 0.006 0.000 0.982 43 E CA 1.585 57.980 56.400 -0.009 0.000 0.803 43 E CB -0.419 29.274 29.700 -0.011 0.000 0.755 43 E HN 0.593 nan 8.360 nan 0.000 0.453 44 T N 1.543 116.106 114.554 0.016 0.000 2.746 44 T HA -0.069 4.299 4.350 0.031 0.000 0.267 44 T C 2.089 176.813 174.700 0.039 0.000 1.039 44 T CA 0.943 63.063 62.100 0.033 0.000 1.142 44 T CB -0.161 68.739 68.868 0.054 0.000 0.866 44 T HN 0.142 nan 8.240 nan 0.000 0.444 45 I N 0.863 121.459 120.570 0.043 0.000 2.264 45 I HA -0.194 3.995 4.170 0.031 0.000 0.248 45 I C 2.614 178.751 176.117 0.033 0.000 1.111 45 I CA 1.282 62.611 61.300 0.048 0.000 1.382 45 I CB -0.300 37.730 38.000 0.050 0.000 1.060 45 I HN 0.210 nan 8.210 nan 0.000 0.418 46 K N 1.405 121.818 120.400 0.021 0.000 2.057 46 K HA -0.145 4.193 4.320 0.031 0.000 0.206 46 K C 2.169 178.781 176.600 0.019 0.000 1.050 46 K CA 1.239 57.535 56.287 0.016 0.000 0.935 46 K CB -0.039 32.466 32.500 0.008 0.000 0.715 46 K HN 0.251 nan 8.250 nan 0.000 0.439 47 L N 0.811 122.046 121.223 0.020 0.000 2.131 47 L HA -0.187 4.171 4.340 0.031 0.000 0.210 47 L C 2.337 179.223 176.870 0.027 0.000 1.092 47 L CA 1.047 55.899 54.840 0.020 0.000 0.759 47 L CB -0.374 41.697 42.059 0.019 0.000 0.903 47 L HN 0.241 nan 8.230 nan 0.000 0.435 48 I N -0.342 120.248 120.570 0.033 0.000 2.233 48 I HA -0.221 3.967 4.170 0.031 0.000 0.243 48 I C 2.366 178.506 176.117 0.038 0.000 1.093 48 I CA 1.214 62.538 61.300 0.041 0.000 1.380 48 I CB -0.274 37.756 38.000 0.050 0.000 1.067 48 I HN 0.240 nan 8.210 nan 0.000 0.413 49 E N 1.190 121.411 120.200 0.034 0.000 2.204 49 E HA -0.157 4.212 4.350 0.031 0.000 0.195 49 E C 2.139 178.754 176.600 0.024 0.000 0.990 49 E CA 1.038 57.456 56.400 0.030 0.000 0.821 49 E CB -0.170 29.547 29.700 0.028 0.000 0.750 49 E HN 0.492 nan 8.360 nan 0.000 0.477 50 A N 1.093 123.927 122.820 0.022 0.000 2.216 50 A HA 0.085 4.423 4.320 0.031 0.000 0.214 50 A C 2.056 179.652 177.584 0.019 0.000 1.160 50 A CA 1.116 53.164 52.037 0.018 0.000 0.725 50 A CB -0.130 18.880 19.000 0.016 0.000 0.784 50 A HN 0.232 nan 8.150 nan 0.000 0.472 51 A N -1.043 121.792 122.820 0.024 0.000 2.387 51 A HA 0.430 4.768 4.320 0.031 0.000 0.234 51 A C 0.249 177.846 177.584 0.022 0.000 1.253 51 A CA 0.510 52.562 52.037 0.024 0.000 0.894 51 A CB -0.209 18.810 19.000 0.032 0.000 0.963 51 A HN 0.377 nan 8.150 nan 0.000 0.508 52 D N -0.216 120.197 120.400 0.021 0.000 2.746 52 D HA -0.112 4.546 4.640 0.031 0.000 0.236 52 D C -0.226 176.087 176.300 0.022 0.000 1.129 52 D CA 1.118 55.129 54.000 0.018 0.000 0.691 52 D CB -0.711 40.097 40.800 0.012 0.000 1.077 52 D HN 0.435 nan 8.370 nan 0.000 0.432 53 Q N -0.229 119.589 119.800 0.031 0.000 2.387 53 Q HA 0.481 4.839 4.340 0.031 0.000 0.273 53 Q C 0.299 176.325 176.000 0.044 0.000 1.089 53 Q CA -0.633 55.194 55.803 0.039 0.000 0.824 53 Q CB 1.708 30.479 28.738 0.055 0.000 1.367 53 Q HN 0.125 nan 8.270 nan 0.000 0.443 54 K N 0.521 120.950 120.400 0.048 0.000 2.185 54 K HA 0.724 5.062 4.320 0.031 0.000 0.271 54 K C -0.668 175.969 176.600 0.061 0.000 1.013 54 K CA -0.241 56.076 56.287 0.051 0.000 0.943 54 K CB 1.117 33.647 32.500 0.050 0.000 0.998 54 K HN 0.651 nan 8.250 nan 0.000 0.468 55 A N 1.468 124.325 122.820 0.062 0.000 2.572 55 A HA 0.729 5.067 4.320 0.031 0.000 0.295 55 A C -1.654 175.977 177.584 0.079 0.000 1.072 55 A CA -0.696 51.384 52.037 0.071 0.000 0.691 55 A CB 2.024 21.065 19.000 0.070 0.000 1.291 55 A HN 0.438 nan 8.150 nan 0.000 0.404 56 V N 1.104 121.073 119.914 0.091 0.000 3.120 56 V HA 0.708 4.847 4.120 0.031 0.000 0.303 56 V C -1.914 174.265 176.094 0.141 0.000 1.238 56 V CA -0.657 61.707 62.300 0.107 0.000 1.008 56 V CB 2.065 33.935 31.823 0.077 0.000 1.064 56 V HN 1.236 nan 8.190 nan 0.000 0.434 57 F N 5.439 125.401 119.950 0.020 0.000 2.399 57 F HA 0.802 5.348 4.527 0.030 0.000 0.334 57 F C -0.510 175.297 175.800 0.012 0.000 1.097 57 F CA -0.304 57.704 58.000 0.014 0.000 1.076 57 F CB 1.726 40.730 39.000 0.006 0.000 1.162 57 F HN 0.314 nan 8.300 nan 0.000 0.495 58 V N 5.173 124.561 119.914 -0.877 0.000 2.483 58 V HA 0.456 4.594 4.120 0.031 0.000 0.297 58 V C 0.260 175.799 176.094 -0.925 0.000 1.027 58 V CA -0.887 61.047 62.300 -0.610 0.000 0.855 58 V CB 1.345 32.981 31.823 -0.312 0.000 0.995 58 V HN 1.018 nan 8.190 nan 0.000 0.424 59 G N 4.399 112.893 108.800 -0.509 0.000 2.356 59 G HA2 0.482 4.461 3.960 0.031 0.000 0.273 59 G HA3 0.482 4.461 3.960 0.031 0.000 0.273 59 G C -0.961 173.805 174.900 -0.224 0.000 1.213 59 G CA 0.122 45.064 45.100 -0.263 0.000 0.955 59 G HN 0.644 nan 8.290 nan 0.000 0.454 60 L N 2.158 123.248 121.223 -0.222 0.000 2.543 60 L HA 0.524 4.883 4.340 0.031 0.000 0.265 60 L C -1.683 175.089 176.870 -0.164 0.000 0.945 60 L CA -0.969 53.739 54.840 -0.220 0.000 0.869 60 L CB 2.598 44.445 42.059 -0.354 0.000 1.294 60 L HN 0.417 nan 8.230 nan 0.000 0.405 61 D N 3.580 123.911 120.400 -0.116 0.000 2.454 61 D HA 0.203 4.861 4.640 0.031 0.000 0.225 61 D C 1.224 177.487 176.300 -0.062 0.000 1.081 61 D CA -0.082 53.884 54.000 -0.057 0.000 0.864 61 D CB 1.530 42.325 40.800 -0.008 0.000 1.040 61 D HN 0.489 nan 8.370 nan 0.000 0.517 62 V N 2.282 122.138 119.914 -0.096 0.000 2.794 62 V HA -0.208 3.930 4.120 0.031 0.000 0.260 62 V C 1.837 178.100 176.094 0.283 0.000 1.103 62 V CA 2.224 64.504 62.300 -0.033 0.000 1.125 62 V CB -1.728 30.091 31.823 -0.008 0.000 0.702 62 V HN 0.649 nan 8.190 nan 0.000 0.494 63 T N -2.933 111.754 114.554 0.222 0.000 3.035 63 T HA -0.065 4.303 4.350 0.031 0.000 0.268 63 T C 0.837 175.778 174.700 0.402 0.000 1.109 63 T CA 0.892 63.195 62.100 0.338 0.000 1.119 63 T CB -0.449 68.541 68.868 0.203 0.000 0.900 63 T HN 0.618 nan 8.240 nan 0.000 0.503 64 D N 1.309 121.841 120.400 0.221 0.000 2.396 64 D HA 0.188 4.846 4.640 0.031 0.000 0.225 64 D C 0.948 177.224 176.300 -0.039 0.000 1.121 64 D CA -0.303 53.737 54.000 0.066 0.000 0.853 64 D CB 1.433 42.248 40.800 0.023 0.000 1.043 64 D HN 0.257 nan 8.370 nan 0.000 0.500 65 K N 3.167 123.299 120.400 -0.446 0.000 2.063 65 K HA -0.193 4.145 4.320 0.031 0.000 0.208 65 K C 1.682 178.149 176.600 -0.221 0.000 1.048 65 K CA 1.419 57.311 56.287 -0.659 0.000 0.928 65 K CB 0.059 31.830 32.500 -1.214 0.000 0.713 65 K HN 0.420 nan 8.250 nan 0.000 0.442 66 A N 1.422 124.135 122.820 -0.179 0.000 1.908 66 A HA -0.254 4.084 4.320 0.031 0.000 0.218 66 A C 1.938 179.497 177.584 -0.041 0.000 1.181 66 A CA 2.020 53.999 52.037 -0.097 0.000 0.627 66 A CB -1.012 17.938 19.000 -0.083 0.000 0.818 66 A HN 0.660 nan 8.150 nan 0.000 0.445 67 N N -1.882 116.802 118.700 -0.027 0.000 2.166 67 N HA -0.133 4.626 4.740 0.031 0.000 0.186 67 N C 1.670 177.192 175.510 0.020 0.000 1.019 67 N CA 1.086 54.124 53.050 -0.020 0.000 0.856 67 N CB -0.234 38.230 38.487 -0.038 0.000 0.993 67 N HN 0.562 nan 8.380 nan 0.000 0.426 68 F N 1.163 121.076 119.950 -0.062 0.000 2.186 68 F HA -0.155 4.390 4.527 0.030 0.000 0.299 68 F C 1.918 177.665 175.800 -0.089 0.000 1.090 68 F CA 0.664 58.639 58.000 -0.041 0.000 1.307 68 F CB 0.129 39.147 39.000 0.029 0.000 1.019 68 F HN 0.101 nan 8.300 nan 0.000 0.489 69 D N -0.292 120.182 120.400 0.123 0.000 2.117 69 D HA -0.164 4.494 4.640 0.031 0.000 0.198 69 D C 2.406 178.686 176.300 -0.034 0.000 0.982 69 D CA 1.789 55.783 54.000 -0.011 0.000 0.828 69 D CB -0.501 40.264 40.800 -0.059 0.000 0.967 69 D HN 0.310 nan 8.370 nan 0.000 0.464 70 S N 0.735 116.422 115.700 -0.023 0.000 2.402 70 S HA 0.004 4.492 4.470 0.031 0.000 0.229 70 S C 2.160 176.731 174.600 -0.047 0.000 1.021 70 S CA 0.971 59.146 58.200 -0.042 0.000 0.974 70 S CB -0.155 63.023 63.200 -0.038 0.000 0.800 70 S HN 0.231 nan 8.310 nan 0.000 0.484 71 A N 2.057 124.858 122.820 -0.031 0.000 1.898 71 A HA 0.162 4.500 4.320 0.031 0.000 0.216 71 A C 2.217 179.775 177.584 -0.043 0.000 1.181 71 A CA 1.276 53.282 52.037 -0.052 0.000 0.620 71 A CB -0.743 18.200 19.000 -0.095 0.000 0.819 71 A HN 0.559 nan 8.150 nan 0.000 0.442 72 I N -0.318 120.218 120.570 -0.057 0.000 2.315 72 I HA -0.190 3.998 4.170 0.031 0.000 0.248 72 I C 1.775 177.703 176.117 -0.315 0.000 1.117 72 I CA 1.201 62.330 61.300 -0.285 0.000 1.404 72 I CB -0.420 37.274 38.000 -0.510 0.000 1.071 72 I HN 0.256 nan 8.210 nan 0.000 0.419 73 D N 0.721 121.002 120.400 -0.199 0.000 2.084 73 D HA -0.241 4.418 4.640 0.031 0.000 0.194 73 D C 1.983 178.233 176.300 -0.082 0.000 0.990 73 D CA 1.315 55.229 54.000 -0.144 0.000 0.826 73 D CB -0.232 40.510 40.800 -0.098 0.000 0.971 73 D HN 0.376 nan 8.370 nan 0.000 0.453 74 E N 0.499 120.663 120.200 -0.059 0.000 2.085 74 E HA -0.192 4.177 4.350 0.031 0.000 0.194 74 E C 1.968 178.568 176.600 0.000 0.000 0.994 74 E CA 1.178 57.562 56.400 -0.027 0.000 0.801 74 E CB 0.001 29.681 29.700 -0.033 0.000 0.743 74 E HN 0.169 nan 8.360 nan 0.000 0.453 75 A N 1.318 124.145 122.820 0.011 0.000 1.865 75 A HA -0.137 4.201 4.320 0.031 0.000 0.217 75 A C 2.462 180.131 177.584 0.141 0.000 1.191 75 A CA 2.099 54.195 52.037 0.097 0.000 0.623 75 A CB -1.038 18.084 19.000 0.204 0.000 0.826 75 A HN 0.435 nan 8.150 nan 0.000 0.444 76 A N -0.930 121.957 122.820 0.111 0.000 1.933 76 A HA -0.186 4.152 4.320 0.031 0.000 0.218 76 A C 2.081 179.716 177.584 0.086 0.000 1.175 76 A CA 1.795 53.916 52.037 0.141 0.000 0.628 76 A CB -0.459 18.560 19.000 0.032 0.000 0.814 76 A HN 0.623 nan 8.150 nan 0.000 0.444 77 E N -0.361 119.863 120.200 0.040 0.000 2.072 77 E HA -0.173 4.195 4.350 0.031 0.000 0.190 77 E C 1.895 178.521 176.600 0.043 0.000 0.982 77 E CA 1.228 57.647 56.400 0.032 0.000 0.803 77 E CB -0.031 29.675 29.700 0.010 0.000 0.755 77 E HN 0.398 nan 8.360 nan 0.000 0.453 78 K N 0.277 120.705 120.400 0.047 0.000 2.097 78 K HA 0.001 4.340 4.320 0.031 0.000 0.205 78 K C 1.919 178.556 176.600 0.061 0.000 1.050 78 K CA 0.776 57.092 56.287 0.049 0.000 0.938 78 K CB -0.015 32.514 32.500 0.048 0.000 0.718 78 K HN 0.144 nan 8.250 nan 0.000 0.442 79 L N -1.367 119.906 121.223 0.082 0.000 2.585 79 L HA 0.243 4.602 4.340 0.031 0.000 0.226 79 L C 0.743 177.665 176.870 0.087 0.000 1.113 79 L CA 0.246 55.139 54.840 0.088 0.000 0.876 79 L CB 0.119 42.244 42.059 0.110 0.000 1.072 79 L HN 0.373 nan 8.230 nan 0.000 0.468 80 G N 0.626 109.478 108.800 0.086 0.000 2.198 80 G HA2 -0.073 3.906 3.960 0.031 0.000 0.257 80 G HA3 -0.073 3.906 3.960 0.031 0.000 0.257 80 G C 0.337 175.297 174.900 0.101 0.000 1.042 80 G CA 0.083 45.230 45.100 0.079 0.000 0.791 80 G HN 0.710 nan 8.290 nan 0.000 0.502 81 G N -1.934 106.954 108.800 0.146 0.000 2.316 81 G HA2 0.639 4.617 3.960 0.031 0.000 0.296 81 G HA3 0.639 4.617 3.960 0.031 0.000 0.296 81 G C -1.449 173.639 174.900 0.313 0.000 1.399 81 G CA -0.015 45.198 45.100 0.188 0.000 0.833 81 G HN 1.506 nan 8.290 nan 0.000 0.565 82 F N 1.145 121.179 119.950 0.141 0.000 3.306 82 F HA 0.409 4.954 4.527 0.030 0.000 0.370 82 F C -0.533 175.465 175.800 0.330 0.000 1.251 82 F CA -0.751 57.360 58.000 0.185 0.000 1.276 82 F CB 1.452 40.520 39.000 0.112 0.000 1.682 82 F HN 0.419 nan 8.300 nan 0.000 0.697 83 D N 3.129 123.546 120.400 0.029 0.000 2.473 83 D HA 0.255 4.913 4.640 0.031 0.000 0.230 83 D C -0.366 175.914 176.300 -0.034 0.000 1.097 83 D CA 0.633 54.672 54.000 0.066 0.000 0.861 83 D CB 1.882 42.729 40.800 0.079 0.000 1.114 83 D HN 0.117 nan 8.370 nan 0.000 0.500 84 V N 1.791 121.590 119.914 -0.191 0.000 2.808 84 V HA 0.378 4.516 4.120 0.031 0.000 0.308 84 V C -1.238 174.677 176.094 -0.298 0.000 1.099 84 V CA -0.946 61.247 62.300 -0.178 0.000 0.920 84 V CB 2.985 34.625 31.823 -0.305 0.000 1.014 84 V HN -0.043 nan 8.190 nan 0.000 0.425 85 L N 5.442 126.634 121.223 -0.052 0.000 2.376 85 L HA 0.778 5.136 4.340 0.031 0.000 0.275 85 L C -0.883 176.017 176.870 0.050 0.000 0.987 85 L CA -0.154 54.694 54.840 0.013 0.000 0.828 85 L CB 1.930 44.082 42.059 0.155 0.000 1.249 85 L HN 0.450 nan 8.230 nan 0.000 0.409 86 V N 5.140 125.087 119.914 0.055 0.000 2.311 86 V HA 0.419 4.557 4.120 0.031 0.000 0.275 86 V C -0.049 176.133 176.094 0.146 0.000 1.022 86 V CA -0.666 61.691 62.300 0.096 0.000 0.830 86 V CB 1.043 32.903 31.823 0.062 0.000 1.012 86 V HN 0.706 nan 8.190 nan 0.000 0.452 87 N N 4.082 122.868 118.700 0.143 0.000 2.739 87 N HA 0.068 4.826 4.740 0.031 0.000 0.266 87 N C 0.832 176.402 175.510 0.100 0.000 1.168 87 N CA 0.128 53.264 53.050 0.144 0.000 1.055 87 N CB 0.509 39.056 38.487 0.100 0.000 1.393 87 N HN 0.739 nan 8.380 nan 0.000 0.514 88 N N 0.927 119.707 118.700 0.134 0.000 2.414 88 N HA 0.043 4.802 4.740 0.031 0.000 0.177 88 N C 0.220 175.786 175.510 0.093 0.000 1.062 88 N CA -0.173 52.967 53.050 0.151 0.000 0.890 88 N CB 0.313 38.923 38.487 0.206 0.000 1.070 88 N HN 0.351 nan 8.380 nan 0.000 0.454 89 A N -0.146 122.717 122.820 0.073 0.000 2.546 89 A HA 0.517 4.856 4.320 0.031 0.000 0.243 89 A C 0.612 178.218 177.584 0.037 0.000 1.063 89 A CA 0.723 52.788 52.037 0.047 0.000 0.757 89 A CB -0.527 18.487 19.000 0.023 0.000 0.991 89 A HN 0.452 nan 8.150 nan 0.000 0.503 90 G N 0.578 109.398 108.800 0.034 0.000 2.466 90 G HA2 0.563 4.541 3.960 0.031 0.000 0.291 90 G HA3 0.563 4.541 3.960 0.031 0.000 0.291 90 G C -0.859 174.064 174.900 0.038 0.000 1.460 90 G CA -0.130 44.986 45.100 0.026 0.000 0.791 90 G HN 1.548 nan 8.290 nan 0.000 0.505 91 I N -2.282 118.314 120.570 0.044 0.000 3.145 91 I HA 0.972 5.160 4.170 0.031 0.000 0.313 91 I C -0.055 176.110 176.117 0.080 0.000 1.122 91 I CA -1.554 59.762 61.300 0.027 0.000 0.987 91 I CB 2.271 40.268 38.000 -0.006 0.000 1.236 91 I HN 0.956 nan 8.210 nan 0.000 0.453 92 A N 2.308 125.090 122.820 -0.063 0.000 2.380 92 A HA 0.788 5.127 4.320 0.031 0.000 0.315 92 A C -0.972 176.507 177.584 -0.175 0.000 1.101 92 A CA -0.618 51.280 52.037 -0.233 0.000 0.771 92 A CB 1.818 20.473 19.000 -0.574 0.000 1.287 92 A HN 0.805 nan 8.150 nan 0.000 0.436 93 Q N 0.029 119.732 119.800 -0.161 0.000 2.372 93 Q HA 0.614 4.972 4.340 0.031 0.000 0.273 93 Q C -1.825 174.087 176.000 -0.147 0.000 1.078 93 Q CA -0.615 55.122 55.803 -0.111 0.000 0.806 93 Q CB 2.548 31.266 28.738 -0.034 0.000 1.332 93 Q HN 0.585 nan 8.270 nan 0.000 0.435 94 I N 2.245 122.736 120.570 -0.132 0.000 2.439 94 I HA 0.431 4.620 4.170 0.031 0.000 0.283 94 I C -0.773 175.306 176.117 -0.063 0.000 1.023 94 I CA -0.158 61.067 61.300 -0.126 0.000 1.100 94 I CB 1.586 39.478 38.000 -0.179 0.000 1.238 94 I HN 0.388 nan 8.210 nan 0.000 0.445 95 K N 6.303 126.686 120.400 -0.028 0.000 2.600 95 K HA 0.477 4.816 4.320 0.031 0.000 0.262 95 K C -3.006 173.602 176.600 0.013 0.000 0.935 95 K CA -1.409 54.873 56.287 -0.007 0.000 0.866 95 K CB 2.202 34.697 32.500 -0.007 0.000 1.354 95 K HN 0.080 nan 8.250 nan 0.000 0.419 96 P HA -0.107 nan 4.420 nan 0.000 0.265 96 P C 0.844 178.159 177.300 0.025 0.000 1.187 96 P CA -0.377 62.739 63.100 0.026 0.000 0.766 96 P CB 0.482 32.196 31.700 0.022 0.000 0.820 97 L N 3.790 125.031 121.223 0.030 0.000 2.013 97 L HA -0.187 4.172 4.340 0.031 0.000 0.212 97 L C 1.645 178.528 176.870 0.021 0.000 1.073 97 L CA 2.161 57.017 54.840 0.027 0.000 0.753 97 L CB -1.067 41.007 42.059 0.025 0.000 0.890 97 L HN 0.445 nan 8.230 nan 0.000 0.432 98 L N -0.568 120.665 121.223 0.017 0.000 2.549 98 L HA -0.179 4.179 4.340 0.031 0.000 0.230 98 L C 1.918 178.796 176.870 0.013 0.000 1.162 98 L CA 0.768 55.616 54.840 0.013 0.000 0.834 98 L CB -0.305 41.761 42.059 0.012 0.000 0.947 98 L HN 0.380 nan 8.230 nan 0.000 0.452 99 E N -1.046 119.163 120.200 0.014 0.000 2.489 99 E HA 0.090 4.459 4.350 0.031 0.000 0.204 99 E C 0.296 176.904 176.600 0.013 0.000 1.006 99 E CA -0.239 56.168 56.400 0.012 0.000 0.936 99 E CB 0.825 30.531 29.700 0.010 0.000 1.002 99 E HN 0.113 nan 8.360 nan 0.000 0.488 100 V N 3.101 123.026 119.914 0.018 0.000 2.540 100 V HA -0.029 4.109 4.120 0.031 0.000 0.297 100 V C 0.756 176.862 176.094 0.021 0.000 1.024 100 V CA 0.480 62.794 62.300 0.022 0.000 1.105 100 V CB 0.517 32.359 31.823 0.033 0.000 0.938 100 V HN 0.253 nan 8.190 nan 0.000 0.482 101 T N 0.814 115.380 114.554 0.020 0.000 2.948 101 T HA 0.357 4.725 4.350 0.031 0.000 0.285 101 T C 0.912 175.626 174.700 0.024 0.000 1.019 101 T CA -0.456 61.655 62.100 0.018 0.000 1.013 101 T CB 1.690 70.566 68.868 0.014 0.000 1.117 101 T HN 0.695 nan 8.240 nan 0.000 0.533 102 E N -0.007 120.205 120.200 0.020 0.000 2.153 102 E HA -0.197 4.171 4.350 0.031 0.000 0.194 102 E C 1.816 178.432 176.600 0.027 0.000 0.988 102 E CA 1.155 57.567 56.400 0.021 0.000 0.811 102 E CB 0.011 29.720 29.700 0.014 0.000 0.746 102 E HN 0.855 nan 8.360 nan 0.000 0.466 103 E N 0.181 120.394 120.200 0.022 0.000 2.106 103 E HA -0.202 4.166 4.350 0.031 0.000 0.192 103 E C 1.476 178.090 176.600 0.024 0.000 0.984 103 E CA 1.363 57.776 56.400 0.022 0.000 0.806 103 E CB 0.116 29.826 29.700 0.016 0.000 0.750 103 E HN 0.285 nan 8.360 nan 0.000 0.458 104 D N 0.617 121.032 120.400 0.024 0.000 2.097 104 D HA -0.171 4.487 4.640 0.031 0.000 0.195 104 D C 2.183 178.509 176.300 0.044 0.000 0.989 104 D CA 0.905 54.919 54.000 0.024 0.000 0.827 104 D CB -0.246 40.567 40.800 0.022 0.000 0.966 104 D HN 0.275 nan 8.370 nan 0.000 0.456 105 L N 0.752 122.019 121.223 0.074 0.000 1.994 105 L HA -0.180 4.178 4.340 0.031 0.000 0.208 105 L C 2.495 179.455 176.870 0.151 0.000 1.071 105 L CA 1.275 56.209 54.840 0.156 0.000 0.745 105 L CB -0.390 41.742 42.059 0.122 0.000 0.892 105 L HN -0.034 nan 8.230 nan 0.000 0.431 106 K N -0.291 120.150 120.400 0.068 0.000 2.063 106 K HA -0.275 4.064 4.320 0.031 0.000 0.208 106 K C 2.147 178.751 176.600 0.006 0.000 1.048 106 K CA 1.702 58.013 56.287 0.040 0.000 0.928 106 K CB -0.210 32.319 32.500 0.048 0.000 0.713 106 K HN 0.348 nan 8.250 nan 0.000 0.442 107 Q N 1.138 120.945 119.800 0.012 0.000 1.993 107 Q HA -0.172 4.186 4.340 0.031 0.000 0.202 107 Q C 2.175 178.144 176.000 -0.051 0.000 0.984 107 Q CA 1.531 57.328 55.803 -0.009 0.000 0.837 107 Q CB -0.127 28.611 28.738 -0.001 0.000 0.902 107 Q HN 0.363 nan 8.270 nan 0.000 0.423 108 I N -0.219 120.316 120.570 -0.059 0.000 2.394 108 I HA -0.254 3.934 4.170 0.031 0.000 0.251 108 I C 1.411 177.351 176.117 -0.296 0.000 1.136 108 I CA 0.984 62.199 61.300 -0.143 0.000 1.425 108 I CB 0.048 37.963 38.000 -0.141 0.000 1.079 108 I HN 0.330 nan 8.210 nan 0.000 0.425 109 Y N -0.275 119.852 120.300 -0.289 0.000 2.314 109 Y HA -0.206 4.360 4.550 0.027 0.000 0.293 109 Y C 2.950 178.341 175.900 -0.849 0.000 1.129 109 Y CA 1.670 59.453 58.100 -0.529 0.000 1.201 109 Y CB -0.350 37.742 38.460 -0.613 0.000 0.999 109 Y HN 0.188 nan 8.280 nan 0.000 0.541 110 S N -0.532 114.842 115.700 -0.542 0.000 2.348 110 S HA -0.158 4.330 4.470 0.031 0.000 0.221 110 S C 2.056 176.587 174.600 -0.115 0.000 1.033 110 S CA 1.758 59.751 58.200 -0.345 0.000 1.010 110 S CB -0.690 62.489 63.200 -0.036 0.000 0.891 110 S HN 0.177 nan 8.310 nan 0.000 0.442 111 V N 2.168 122.026 119.914 -0.093 0.000 2.453 111 V HA -0.013 4.125 4.120 0.031 0.000 0.247 111 V C 2.106 178.169 176.094 -0.052 0.000 1.048 111 V CA 1.803 64.084 62.300 -0.031 0.000 1.049 111 V CB -0.837 30.970 31.823 -0.026 0.000 0.672 111 V HN 0.452 nan 8.190 nan 0.000 0.457 112 N N -0.756 117.862 118.700 -0.137 0.000 2.405 112 N HA 0.039 4.797 4.740 0.031 0.000 0.175 112 N C 1.312 176.747 175.510 -0.125 0.000 1.051 112 N CA 0.735 53.693 53.050 -0.153 0.000 0.899 112 N CB 0.749 39.084 38.487 -0.254 0.000 1.000 112 N HN 0.361 nan 8.380 nan 0.000 0.451 113 V N -0.610 119.241 119.914 -0.104 0.000 2.950 113 V HA 0.111 4.249 4.120 0.031 0.000 0.231 113 V C 1.445 177.720 176.094 0.302 0.000 1.205 113 V CA 0.246 62.607 62.300 0.101 0.000 1.239 113 V CB -0.331 31.634 31.823 0.237 0.000 1.050 113 V HN -0.055 nan 8.190 nan 0.000 0.498 114 F N 2.533 122.463 119.950 -0.035 0.000 2.126 114 F HA -0.179 4.365 4.527 0.028 0.000 0.299 114 F C 2.880 178.220 175.800 -0.767 0.000 1.096 114 F CA 1.548 59.309 58.000 -0.399 0.000 1.255 114 F CB -1.667 37.098 39.000 -0.392 0.000 0.997 114 F HN 0.351 nan 8.300 nan 0.000 0.479 115 S N 0.113 115.753 115.700 -0.100 0.000 2.383 115 S HA -0.153 4.335 4.470 0.031 0.000 0.229 115 S C 2.102 176.800 174.600 0.164 0.000 1.030 115 S CA 1.465 59.749 58.200 0.141 0.000 1.002 115 S CB -1.238 62.105 63.200 0.238 0.000 0.829 115 S HN 0.170 nan 8.310 nan 0.000 0.467 116 V N 0.677 120.634 119.914 0.073 0.000 2.427 116 V HA -0.058 4.080 4.120 0.031 0.000 0.248 116 V C 2.207 178.256 176.094 -0.076 0.000 1.051 116 V CA 1.624 63.929 62.300 0.007 0.000 1.048 116 V CB -1.128 30.662 31.823 -0.055 0.000 0.666 116 V HN 0.392 nan 8.190 nan 0.000 0.456 117 F N -0.125 119.729 119.950 -0.159 0.000 2.102 117 F HA -0.127 4.419 4.527 0.031 0.000 0.298 117 F C 2.190 177.954 175.800 -0.060 0.000 1.105 117 F CA 1.988 59.905 58.000 -0.138 0.000 1.239 117 F CB -0.645 38.227 39.000 -0.213 0.000 0.991 117 F HN 0.070 nan 8.300 nan 0.000 0.474 118 F N -0.517 119.509 119.950 0.127 0.000 2.126 118 F HA -0.190 4.358 4.527 0.034 0.000 0.299 118 F C 2.625 178.107 175.800 -0.530 0.000 1.096 118 F CA 0.581 58.535 58.000 -0.078 0.000 1.255 118 F CB -1.186 37.875 39.000 0.102 0.000 0.997 118 F HN 0.018 nan 8.300 nan 0.000 0.479 119 G N 0.690 109.129 108.800 -0.602 0.000 2.421 119 G HA2 -0.204 3.775 3.960 0.031 0.000 0.216 119 G HA3 -0.204 3.775 3.960 0.031 0.000 0.216 119 G C 1.599 176.193 174.900 -0.510 0.000 1.171 119 G CA 0.819 45.204 45.100 -1.192 0.000 0.775 119 G HN 0.300 nan 8.290 nan 0.000 0.543 120 I N 0.475 120.891 120.570 -0.258 0.000 2.163 120 I HA -0.258 3.930 4.170 0.031 0.000 0.243 120 I C 3.074 179.099 176.117 -0.153 0.000 1.085 120 I CA 1.371 62.575 61.300 -0.160 0.000 1.347 120 I CB -0.291 37.631 38.000 -0.130 0.000 1.044 120 I HN 0.263 nan 8.210 nan 0.000 0.408 121 Q N 0.567 120.297 119.800 -0.117 0.000 2.050 121 Q HA -0.183 4.175 4.340 0.031 0.000 0.202 121 Q C 2.475 178.374 176.000 -0.168 0.000 0.980 121 Q CA 1.776 57.530 55.803 -0.081 0.000 0.840 121 Q CB -0.345 28.398 28.738 0.008 0.000 0.898 121 Q HN 0.585 nan 8.270 nan 0.000 0.424 122 A N 1.147 123.808 122.820 -0.265 0.000 1.930 122 A HA -0.072 4.266 4.320 0.031 0.000 0.217 122 A C 2.304 179.645 177.584 -0.405 0.000 1.175 122 A CA 1.474 53.324 52.037 -0.312 0.000 0.627 122 A CB -0.745 18.040 19.000 -0.360 0.000 0.815 122 A HN 0.387 nan 8.150 nan 0.000 0.443 123 A N -0.656 121.900 122.820 -0.440 0.000 1.858 123 A HA -0.118 4.221 4.320 0.031 0.000 0.216 123 A C 2.502 179.552 177.584 -0.891 0.000 1.190 123 A CA 2.216 53.864 52.037 -0.647 0.000 0.617 123 A CB -1.114 17.620 19.000 -0.442 0.000 0.827 123 A HN 0.595 nan 8.150 nan 0.000 0.443 124 S N -0.622 114.820 115.700 -0.430 0.000 2.359 124 S HA -0.231 4.257 4.470 0.031 0.000 0.224 124 S C 2.215 176.740 174.600 -0.126 0.000 1.035 124 S CA 1.686 59.775 58.200 -0.185 0.000 1.018 124 S CB -0.385 62.814 63.200 -0.002 0.000 0.876 124 S HN 0.586 nan 8.310 nan 0.000 0.448 125 R N 0.335 120.744 120.500 -0.152 0.000 2.091 125 R HA -0.081 4.277 4.340 0.031 0.000 0.238 125 R C 2.493 178.722 176.300 -0.118 0.000 1.136 125 R CA 1.680 57.720 56.100 -0.099 0.000 0.959 125 R CB -0.282 29.951 30.300 -0.111 0.000 0.856 125 R HN 0.277 nan 8.270 nan 0.000 0.437 126 K N 0.576 120.821 120.400 -0.258 0.000 2.062 126 K HA -0.055 4.284 4.320 0.031 0.000 0.205 126 K C 1.685 178.281 176.600 -0.006 0.000 1.051 126 K CA 1.425 57.575 56.287 -0.229 0.000 0.941 126 K CB -0.356 31.834 32.500 -0.516 0.000 0.719 126 K HN 0.094 nan 8.250 nan 0.000 0.440 127 F N 1.120 121.070 119.950 0.001 0.000 2.069 127 F HA -0.271 4.273 4.527 0.029 0.000 0.298 127 F C 1.928 177.785 175.800 0.095 0.000 1.113 127 F CA 0.994 59.005 58.000 0.019 0.000 1.214 127 F CB -0.230 38.590 39.000 -0.300 0.000 0.978 127 F HN 0.129 nan 8.300 nan 0.000 0.474 128 D N 0.094 120.676 120.400 0.303 0.000 2.117 128 D HA -0.198 4.461 4.640 0.031 0.000 0.197 128 D C 1.964 178.348 176.300 0.140 0.000 0.987 128 D CA 1.115 55.254 54.000 0.232 0.000 0.829 128 D CB -0.617 40.298 40.800 0.192 0.000 0.961 128 D HN 0.384 nan 8.370 nan 0.000 0.460 129 E N 0.310 120.567 120.200 0.095 0.000 2.118 129 E HA -0.142 4.226 4.350 0.031 0.000 0.195 129 E C 1.946 178.592 176.600 0.076 0.000 0.992 129 E CA 0.621 57.056 56.400 0.058 0.000 0.804 129 E CB -0.018 29.691 29.700 0.016 0.000 0.741 129 E HN 0.265 nan 8.360 nan 0.000 0.458 130 L N -0.650 120.642 121.223 0.115 0.000 2.554 130 L HA 0.146 4.504 4.340 0.031 0.000 0.226 130 L C 1.359 178.300 176.870 0.119 0.000 1.137 130 L CA 0.392 55.305 54.840 0.121 0.000 0.863 130 L CB 0.087 42.247 42.059 0.169 0.000 0.985 130 L HN 0.353 nan 8.230 nan 0.000 0.451 131 G N 1.242 110.120 108.800 0.130 0.000 2.198 131 G HA2 -0.233 3.745 3.960 0.031 0.000 0.257 131 G HA3 -0.233 3.745 3.960 0.031 0.000 0.257 131 G C 0.117 175.085 174.900 0.113 0.000 1.042 131 G CA 0.359 45.525 45.100 0.110 0.000 0.791 131 G HN 0.295 nan 8.290 nan 0.000 0.502 132 V N -4.284 115.725 119.914 0.159 0.000 3.103 132 V HA 0.895 5.033 4.120 0.031 0.000 0.318 132 V C 0.097 176.271 176.094 0.132 0.000 1.114 132 V CA -1.784 60.585 62.300 0.114 0.000 1.020 132 V CB 1.846 33.729 31.823 0.101 0.000 1.085 132 V HN 0.220 nan 8.190 nan 0.000 0.446 133 K N 1.560 121.976 120.400 0.026 0.000 2.213 133 K HA 0.697 5.035 4.320 0.031 0.000 0.270 133 K C 0.071 176.528 176.600 -0.240 0.000 1.002 133 K CA -0.008 56.303 56.287 0.039 0.000 0.868 133 K CB 1.707 34.191 32.500 -0.028 0.000 1.093 133 K HN 1.108 nan 8.250 nan 0.000 0.454 134 G N 2.095 110.532 108.800 -0.605 0.000 2.597 134 G HA2 0.478 4.456 3.960 0.031 0.000 0.317 134 G HA3 0.478 4.456 3.960 0.031 0.000 0.317 134 G C -1.087 173.404 174.900 -0.682 0.000 1.230 134 G CA -0.671 43.545 45.100 -1.473 0.000 0.996 134 G HN 0.393 nan 8.290 nan 0.000 0.490 135 K N -0.042 120.100 120.400 -0.430 0.000 2.345 135 K HA 0.513 4.851 4.320 0.031 0.000 0.255 135 K C -0.997 175.633 176.600 0.051 0.000 0.934 135 K CA -0.403 55.813 56.287 -0.119 0.000 0.801 135 K CB 2.547 34.980 32.500 -0.112 0.000 1.137 135 K HN 0.280 nan 8.250 nan 0.000 0.424 136 I N 4.640 125.259 120.570 0.082 0.000 2.406 136 I HA 0.403 4.591 4.170 0.031 0.000 0.290 136 I C -0.571 175.570 176.117 0.041 0.000 0.999 136 I CA -0.779 60.581 61.300 0.101 0.000 1.124 136 I CB 1.281 39.345 38.000 0.107 0.000 1.289 136 I HN 0.407 nan 8.210 nan 0.000 0.441 137 I N 6.248 126.848 120.570 0.050 0.000 2.410 137 I HA 0.344 4.533 4.170 0.031 0.000 0.286 137 I C -0.662 175.504 176.117 0.081 0.000 1.009 137 I CA -0.651 60.696 61.300 0.078 0.000 1.111 137 I CB 1.282 39.351 38.000 0.115 0.000 1.262 137 I HN 0.500 nan 8.210 nan 0.000 0.443 138 N N 4.519 123.202 118.700 -0.029 0.000 2.456 138 N HA 0.515 5.274 4.740 0.031 0.000 0.296 138 N C -0.344 174.851 175.510 -0.524 0.000 1.102 138 N CA -0.581 52.372 53.050 -0.161 0.000 0.924 138 N CB 2.296 40.690 38.487 -0.155 0.000 1.186 138 N HN 0.633 nan 8.380 nan 0.000 0.492 139 A N 0.944 123.410 122.820 -0.591 0.000 2.415 139 A HA 0.582 4.920 4.320 0.031 0.000 0.309 139 A C 0.614 177.889 177.584 -0.514 0.000 1.356 139 A CA -0.395 51.069 52.037 -0.956 0.000 0.998 139 A CB -0.470 18.279 19.000 -0.418 0.000 1.145 139 A HN 0.760 nan 8.150 nan 0.000 0.545 140 A N 2.286 124.810 122.820 -0.494 0.000 3.453 140 A HA 0.921 5.259 4.320 0.031 0.000 0.159 140 A C 0.701 178.171 177.584 -0.190 0.000 1.974 140 A CA 0.297 52.165 52.037 -0.282 0.000 1.121 140 A CB 0.206 19.070 19.000 -0.228 0.000 1.879 140 A HN 2.046 nan 8.150 nan 0.000 0.752 141 S N -3.106 112.526 115.700 -0.115 0.000 2.688 141 S HA 0.219 4.707 4.470 0.031 0.000 0.269 141 S C 0.488 175.091 174.600 0.006 0.000 1.060 141 S CA 0.058 58.250 58.200 -0.013 0.000 0.844 141 S CB -0.600 62.623 63.200 0.039 0.000 1.095 141 S HN 1.368 nan 8.310 nan 0.000 0.466 142 I N 0.726 121.330 120.570 0.057 0.000 2.614 142 I HA 0.230 4.419 4.170 0.031 0.000 0.258 142 I C 1.970 178.232 176.117 0.241 0.000 1.189 142 I CA 1.511 62.879 61.300 0.113 0.000 1.462 142 I CB -0.637 37.451 38.000 0.147 0.000 1.092 142 I HN 0.551 nan 8.210 nan 0.000 0.442 143 A N 1.207 124.140 122.820 0.188 0.000 2.209 143 A HA 0.363 4.702 4.320 0.031 0.000 0.212 143 A C 2.353 180.121 177.584 0.308 0.000 1.158 143 A CA 1.090 53.343 52.037 0.361 0.000 0.742 143 A CB -0.534 18.637 19.000 0.286 0.000 0.790 143 A HN 0.577 nan 8.150 nan 0.000 0.472 144 A N -0.798 122.026 122.820 0.007 0.000 2.195 144 A HA 0.296 4.634 4.320 0.031 0.000 0.210 144 A C 1.600 178.638 177.584 -0.910 0.000 1.165 144 A CA 0.679 52.486 52.037 -0.383 0.000 0.806 144 A CB -0.062 18.749 19.000 -0.315 0.000 0.847 144 A HN 0.368 nan 8.150 nan 0.000 0.482 145 I N -1.313 119.072 120.570 -0.307 0.000 3.339 145 I HA 0.149 4.338 4.170 0.031 0.000 0.285 145 I C 0.808 176.998 176.117 0.122 0.000 1.201 145 I CA 0.849 62.028 61.300 -0.202 0.000 1.434 145 I CB -0.524 37.439 38.000 -0.062 0.000 1.152 145 I HN 0.383 nan 8.210 nan 0.000 0.443 146 Q N 0.857 120.855 119.800 0.331 0.000 2.263 146 Q HA 0.515 4.874 4.340 0.031 0.000 0.266 146 Q C -0.356 175.893 176.000 0.415 0.000 1.002 146 Q CA -0.448 55.546 55.803 0.318 0.000 0.790 146 Q CB 2.532 31.301 28.738 0.052 0.000 1.272 146 Q HN 0.289 nan 8.270 nan 0.000 0.435 147 G N 2.552 111.530 108.800 0.297 0.000 2.398 147 G HA2 0.335 4.313 3.960 0.031 0.000 0.246 147 G HA3 0.335 4.313 3.960 0.031 0.000 0.246 147 G C -0.885 174.093 174.900 0.129 0.000 1.289 147 G CA -0.026 45.213 45.100 0.232 0.000 0.869 147 G HN 0.407 nan 8.290 nan 0.000 0.543 148 F N 2.259 122.292 119.950 0.139 0.000 2.436 148 F HA 0.405 4.947 4.527 0.025 0.000 0.340 148 F C -1.734 174.129 175.800 0.104 0.000 1.113 148 F CA -2.303 55.777 58.000 0.133 0.000 1.022 148 F CB 2.133 41.251 39.000 0.197 0.000 1.128 148 F HN 0.241 nan 8.300 nan 0.000 0.466 149 P HA 0.255 nan 4.420 nan 0.000 0.269 149 P C 0.564 177.973 177.300 0.182 0.000 1.209 149 P CA 0.231 63.414 63.100 0.138 0.000 0.776 149 P CB 0.514 32.265 31.700 0.086 0.000 0.876 150 I N -1.000 119.643 120.570 0.122 0.000 5.196 150 I HA -0.285 3.904 4.170 0.031 0.000 0.164 150 I C 0.282 176.446 176.117 0.078 0.000 1.758 150 I CA 0.876 62.233 61.300 0.094 0.000 1.335 150 I CB -1.420 36.645 38.000 0.108 0.000 3.036 150 I HN 0.384 nan 8.210 nan 0.000 0.230 151 L N 0.489 121.789 121.223 0.130 0.000 3.288 151 L HA 0.214 4.573 4.340 0.031 0.000 0.293 151 L C 1.759 178.734 176.870 0.175 0.000 1.294 151 L CA 0.499 55.411 54.840 0.119 0.000 1.006 151 L CB 0.711 42.841 42.059 0.118 0.000 1.407 151 L HN 0.314 nan 8.230 nan 0.000 0.592 152 S N 0.584 116.359 115.700 0.126 0.000 2.353 152 S HA -0.259 4.229 4.470 0.031 0.000 0.222 152 S C 2.155 176.811 174.600 0.094 0.000 1.035 152 S CA 1.277 59.537 58.200 0.100 0.000 1.025 152 S CB -0.196 63.042 63.200 0.064 0.000 0.902 152 S HN 0.409 nan 8.310 nan 0.000 0.440 153 A N 1.095 123.967 122.820 0.086 0.000 1.865 153 A HA -0.084 4.254 4.320 0.031 0.000 0.217 153 A C 2.152 179.745 177.584 0.016 0.000 1.191 153 A CA 1.798 53.876 52.037 0.069 0.000 0.623 153 A CB -1.538 17.497 19.000 0.057 0.000 0.826 153 A HN 0.733 nan 8.150 nan 0.000 0.444 154 Y N 1.328 121.581 120.300 -0.079 0.000 2.128 154 Y HA -0.223 4.346 4.550 0.032 0.000 0.284 154 Y C 2.747 178.619 175.900 -0.047 0.000 1.154 154 Y CA 1.914 59.949 58.100 -0.108 0.000 1.149 154 Y CB -0.425 37.973 38.460 -0.103 0.000 0.976 154 Y HN 0.305 nan 8.280 nan 0.000 0.505 155 S N -0.440 115.342 115.700 0.137 0.000 2.353 155 S HA -0.262 4.226 4.470 0.031 0.000 0.222 155 S C 2.073 176.737 174.600 0.107 0.000 1.035 155 S CA 2.207 60.501 58.200 0.157 0.000 1.025 155 S CB -1.059 62.300 63.200 0.265 0.000 0.902 155 S HN 0.795 nan 8.310 nan 0.000 0.440 156 T N 1.076 115.654 114.554 0.040 0.000 2.803 156 T HA -0.169 4.199 4.350 0.031 0.000 0.269 156 T C 2.030 176.766 174.700 0.060 0.000 1.052 156 T CA 1.919 64.063 62.100 0.073 0.000 1.136 156 T CB -1.267 67.688 68.868 0.145 0.000 0.864 156 T HN 0.615 nan 8.240 nan 0.000 0.467 157 T N -0.004 114.404 114.554 -0.243 0.000 2.821 157 T HA 0.031 4.399 4.350 0.031 0.000 0.267 157 T C 1.985 176.552 174.700 -0.222 0.000 1.046 157 T CA 0.539 62.382 62.100 -0.429 0.000 1.139 157 T CB -0.265 68.177 68.868 -0.711 0.000 0.871 157 T HN 0.189 nan 8.240 nan 0.000 0.454 158 K N 0.428 120.673 120.400 -0.257 0.000 2.155 158 K HA 0.148 4.486 4.320 0.031 0.000 0.203 158 K C 1.850 178.409 176.600 -0.069 0.000 1.052 158 K CA 0.644 56.798 56.287 -0.221 0.000 0.948 158 K CB -0.755 31.553 32.500 -0.320 0.000 0.728 158 K HN 0.416 nan 8.250 nan 0.000 0.448 159 F N 1.496 121.393 119.950 -0.089 0.000 2.134 159 F HA -0.151 4.391 4.527 0.025 0.000 0.299 159 F C 2.400 178.196 175.800 -0.006 0.000 1.097 159 F CA 1.251 59.237 58.000 -0.023 0.000 1.264 159 F CB -0.588 38.421 39.000 0.016 0.000 1.001 159 F HN 0.009 nan 8.300 nan 0.000 0.479 160 A N -0.405 122.537 122.820 0.203 0.000 1.902 160 A HA -0.146 4.193 4.320 0.031 0.000 0.217 160 A C 2.340 179.960 177.584 0.060 0.000 1.181 160 A CA 1.914 54.056 52.037 0.174 0.000 0.623 160 A CB -1.234 17.929 19.000 0.270 0.000 0.818 160 A HN 0.181 nan 8.150 nan 0.000 0.443 161 V N 0.064 119.966 119.914 -0.021 0.000 2.407 161 V HA -0.252 3.887 4.120 0.031 0.000 0.248 161 V C 2.616 178.640 176.094 -0.117 0.000 1.055 161 V CA 2.218 64.460 62.300 -0.097 0.000 1.049 161 V CB -0.850 30.884 31.823 -0.148 0.000 0.662 161 V HN 0.687 nan 8.190 nan 0.000 0.455 162 R N 0.443 120.871 120.500 -0.120 0.000 2.080 162 R HA -0.150 4.208 4.340 0.031 0.000 0.236 162 R C 2.390 178.638 176.300 -0.086 0.000 1.137 162 R CA 2.018 58.035 56.100 -0.138 0.000 0.943 162 R CB -0.876 29.289 30.300 -0.225 0.000 0.846 162 R HN 0.502 nan 8.270 nan 0.000 0.431 163 G N 1.429 110.208 108.800 -0.035 0.000 2.440 163 G HA2 -0.285 3.693 3.960 0.031 0.000 0.218 163 G HA3 -0.285 3.693 3.960 0.031 0.000 0.218 163 G C 1.341 176.216 174.900 -0.041 0.000 1.154 163 G CA 0.799 45.896 45.100 -0.005 0.000 0.767 163 G HN 0.338 nan 8.290 nan 0.000 0.552 164 L N 1.022 122.196 121.223 -0.082 0.000 2.042 164 L HA -0.029 4.329 4.340 0.031 0.000 0.210 164 L C 2.859 179.621 176.870 -0.180 0.000 1.076 164 L CA 2.643 57.361 54.840 -0.202 0.000 0.749 164 L CB -1.068 40.771 42.059 -0.367 0.000 0.893 164 L HN 0.187 nan 8.230 nan 0.000 0.432 165 T N -0.659 113.810 114.554 -0.141 0.000 2.720 165 T HA -0.220 4.148 4.350 0.031 0.000 0.268 165 T C 1.814 176.466 174.700 -0.080 0.000 1.037 165 T CA 1.828 63.861 62.100 -0.112 0.000 1.144 165 T CB -0.151 68.655 68.868 -0.103 0.000 0.864 165 T HN 0.511 nan 8.240 nan 0.000 0.444 166 Q N 0.462 120.221 119.800 -0.068 0.000 2.016 166 Q HA 0.040 4.398 4.340 0.031 0.000 0.200 166 Q C 2.791 178.767 176.000 -0.040 0.000 0.978 166 Q CA 1.372 57.147 55.803 -0.047 0.000 0.833 166 Q CB -0.304 28.414 28.738 -0.034 0.000 0.895 166 Q HN 0.537 nan 8.270 nan 0.000 0.427 167 A N 1.150 123.946 122.820 -0.041 0.000 1.902 167 A HA -0.122 4.217 4.320 0.031 0.000 0.217 167 A C 2.293 179.856 177.584 -0.035 0.000 1.181 167 A CA 1.644 53.665 52.037 -0.027 0.000 0.623 167 A CB -0.820 18.172 19.000 -0.014 0.000 0.818 167 A HN 0.397 nan 8.150 nan 0.000 0.443 168 A N -0.144 122.636 122.820 -0.067 0.000 1.898 168 A HA 0.185 4.523 4.320 0.031 0.000 0.216 168 A C 2.509 180.081 177.584 -0.020 0.000 1.181 168 A CA 2.017 54.021 52.037 -0.055 0.000 0.620 168 A CB -1.042 17.899 19.000 -0.100 0.000 0.819 168 A HN 1.055 nan 8.150 nan 0.000 0.442 169 A N -0.413 122.390 122.820 -0.030 0.000 1.883 169 A HA -0.274 4.064 4.320 0.031 0.000 0.217 169 A C 2.132 179.704 177.584 -0.019 0.000 1.186 169 A CA 1.881 53.905 52.037 -0.021 0.000 0.624 169 A CB -0.690 18.288 19.000 -0.036 0.000 0.822 169 A HN 0.661 nan 8.150 nan 0.000 0.444 170 Q N -0.951 118.836 119.800 -0.022 0.000 2.119 170 Q HA -0.165 4.193 4.340 0.031 0.000 0.201 170 Q C 2.037 178.032 176.000 -0.008 0.000 0.972 170 Q CA 1.514 57.306 55.803 -0.018 0.000 0.847 170 Q CB -0.144 28.584 28.738 -0.015 0.000 0.903 170 Q HN 0.773 nan 8.270 nan 0.000 0.433 171 E N 0.266 120.467 120.200 0.001 0.000 2.152 171 E HA -0.078 4.290 4.350 0.031 0.000 0.192 171 E C 1.597 178.211 176.600 0.024 0.000 0.983 171 E CA 0.610 57.018 56.400 0.013 0.000 0.818 171 E CB 0.214 29.927 29.700 0.021 0.000 0.758 171 E HN 0.313 nan 8.360 nan 0.000 0.467 172 L N -0.245 120.999 121.223 0.036 0.000 2.567 172 L HA 0.170 4.528 4.340 0.031 0.000 0.225 172 L C 2.269 179.141 176.870 0.005 0.000 1.119 172 L CA 0.015 54.896 54.840 0.068 0.000 0.871 172 L CB -0.036 42.121 42.059 0.163 0.000 1.036 172 L HN 0.086 nan 8.230 nan 0.000 0.459 173 A N 1.416 124.228 122.820 -0.014 0.000 1.917 173 A HA -0.133 4.205 4.320 0.031 0.000 0.219 173 A C -0.027 177.517 177.584 -0.066 0.000 1.182 173 A CA 1.591 53.602 52.037 -0.044 0.000 0.633 173 A CB -1.586 17.388 19.000 -0.043 0.000 0.819 173 A HN 0.267 nan 8.150 nan 0.000 0.448 174 P HA -0.130 nan 4.420 nan 0.000 0.219 174 P C 1.173 178.416 177.300 -0.095 0.000 1.146 174 P CA 1.048 64.115 63.100 -0.055 0.000 0.808 174 P CB 0.063 31.744 31.700 -0.031 0.000 0.779 175 K N -1.945 118.361 120.400 -0.157 0.000 2.459 175 K HA 0.163 4.501 4.320 0.031 0.000 0.193 175 K C 1.459 177.799 176.600 -0.433 0.000 1.030 175 K CA 0.957 57.072 56.287 -0.288 0.000 1.026 175 K CB -0.433 31.848 32.500 -0.364 0.000 0.809 175 K HN 0.216 nan 8.250 nan 0.000 0.504 176 G N 1.282 109.899 108.800 -0.306 0.000 2.176 176 G HA2 -0.235 3.743 3.960 0.031 0.000 0.232 176 G HA3 -0.235 3.743 3.960 0.031 0.000 0.232 176 G C -0.198 174.591 174.900 -0.185 0.000 0.986 176 G CA 0.047 45.014 45.100 -0.221 0.000 0.643 176 G HN 0.519 nan 8.290 nan 0.000 0.522 177 H N 1.110 120.156 119.070 -0.040 0.000 2.562 177 H HA 0.569 5.143 4.556 0.029 0.000 0.352 177 H C 0.800 176.099 175.328 -0.047 0.000 1.125 177 H CA 0.320 56.328 56.048 -0.067 0.000 1.379 177 H CB 1.186 30.966 29.762 0.030 0.000 1.464 177 H HN 0.355 nan 8.280 nan 0.000 0.563 178 T N -0.605 113.988 114.554 0.064 0.000 2.932 178 T HA 0.639 5.008 4.350 0.031 0.000 0.289 178 T C -0.687 174.026 174.700 0.022 0.000 1.039 178 T CA -0.937 61.170 62.100 0.011 0.000 1.024 178 T CB 1.417 70.263 68.868 -0.037 0.000 1.090 178 T HN 0.311 nan 8.240 nan 0.000 0.496 179 V N 2.666 122.580 119.914 -0.000 0.000 2.569 179 V HA 0.578 4.716 4.120 0.031 0.000 0.301 179 V C -0.873 175.206 176.094 -0.025 0.000 1.044 179 V CA -0.872 61.425 62.300 -0.006 0.000 0.874 179 V CB 1.471 33.285 31.823 -0.014 0.000 1.002 179 V HN 0.968 nan 8.190 nan 0.000 0.424 180 N N 1.991 120.680 118.700 -0.019 0.000 2.629 180 N HA 0.916 5.674 4.740 0.031 0.000 0.279 180 N C -0.782 174.722 175.510 -0.010 0.000 1.344 180 N CA -0.444 52.599 53.050 -0.013 0.000 0.789 180 N CB 2.676 41.164 38.487 0.001 0.000 1.508 180 N HN 0.833 nan 8.380 nan 0.000 0.516 181 A N 0.080 122.896 122.820 -0.006 0.000 2.515 181 A HA 0.635 4.973 4.320 0.031 0.000 0.298 181 A C -1.827 175.771 177.584 0.025 0.000 1.059 181 A CA -0.700 51.302 52.037 -0.059 0.000 0.698 181 A CB 0.838 19.750 19.000 -0.148 0.000 1.289 181 A HN 0.614 nan 8.150 nan 0.000 0.404 182 Y N -0.622 119.675 120.300 -0.005 0.000 2.387 182 Y HA 0.774 5.344 4.550 0.032 0.000 0.336 182 Y C 0.108 176.008 175.900 -0.001 0.000 1.067 182 Y CA -1.024 57.081 58.100 0.009 0.000 1.114 182 Y CB 1.715 40.187 38.460 0.020 0.000 1.208 182 Y HN 0.829 nan 8.280 nan 0.000 0.458 183 A N 5.256 128.146 122.820 0.117 0.000 2.536 183 A HA 0.619 4.958 4.320 0.031 0.000 0.329 183 A C -2.986 174.659 177.584 0.103 0.000 1.321 183 A CA -1.963 50.100 52.037 0.043 0.000 0.804 183 A CB 0.053 19.047 19.000 -0.010 0.000 1.126 183 A HN 0.589 nan 8.150 nan 0.000 0.480 184 P HA 0.304 nan 4.420 nan 0.000 0.272 184 P C 0.986 178.348 177.300 0.104 0.000 1.240 184 P CA 0.224 63.412 63.100 0.147 0.000 0.791 184 P CB 1.203 33.023 31.700 0.199 0.000 0.978 185 G N 0.835 109.685 108.800 0.083 0.000 2.756 185 G HA2 0.233 4.212 3.960 0.031 0.000 0.203 185 G HA3 0.233 4.212 3.960 0.031 0.000 0.203 185 G C -0.411 174.547 174.900 0.095 0.000 2.015 185 G CA 0.033 45.171 45.100 0.063 0.000 0.835 185 G HN 0.391 nan 8.290 nan 0.000 0.648 186 I N 2.144 122.722 120.570 0.014 0.000 2.388 186 I HA 0.361 4.550 4.170 0.031 0.000 0.281 186 I C -0.589 175.511 176.117 -0.028 0.000 1.046 186 I CA -0.569 60.677 61.300 -0.091 0.000 1.187 186 I CB 0.772 38.494 38.000 -0.463 0.000 1.351 186 I HN -0.146 nan 8.210 nan 0.000 0.472 187 V N 4.650 124.669 119.914 0.175 0.000 2.370 187 V HA 0.436 4.574 4.120 0.031 0.000 0.279 187 V C 1.158 177.417 176.094 0.276 0.000 1.029 187 V CA -0.711 61.705 62.300 0.192 0.000 0.870 187 V CB 1.552 33.481 31.823 0.178 0.000 0.984 187 V HN 0.862 nan 8.190 nan 0.000 0.451 188 G N 3.532 112.467 108.800 0.226 0.000 3.102 188 G HA2 0.351 4.329 3.960 0.031 0.000 0.264 188 G HA3 0.351 4.329 3.960 0.031 0.000 0.264 188 G C 0.538 175.447 174.900 0.016 0.000 0.788 188 G CA 0.366 45.505 45.100 0.065 0.000 2.029 188 G HN 0.807 nan 8.290 nan 0.000 0.608 189 T N -2.396 112.213 114.554 0.091 0.000 2.876 189 T HA 0.555 4.923 4.350 0.031 0.000 0.277 189 T C 1.821 176.535 174.700 0.024 0.000 0.997 189 T CA 0.146 62.275 62.100 0.049 0.000 0.966 189 T CB 1.426 70.338 68.868 0.073 0.000 1.312 189 T HN 0.128 nan 8.240 nan 0.000 0.598 190 G N -0.352 108.450 108.800 0.004 0.000 2.448 190 G HA2 -0.152 3.826 3.960 0.031 0.000 0.219 190 G HA3 -0.152 3.826 3.960 0.031 0.000 0.219 190 G C 1.387 176.271 174.900 -0.027 0.000 1.127 190 G CA 0.890 45.980 45.100 -0.018 0.000 0.766 190 G HN 0.750 nan 8.290 nan 0.000 0.552 191 M N -1.255 118.336 119.600 -0.015 0.000 2.132 191 M HA 0.029 4.528 4.480 0.031 0.000 0.263 191 M C 2.230 178.440 176.300 -0.150 0.000 1.065 191 M CA 1.335 56.582 55.300 -0.088 0.000 1.122 191 M CB -0.068 32.483 32.600 -0.082 0.000 1.365 191 M HN 0.367 nan 8.290 nan 0.000 0.411 192 W N 0.868 122.114 121.300 -0.090 0.000 2.770 192 W HA -0.017 4.658 4.660 0.026 0.000 0.256 192 W C 2.039 178.479 176.519 -0.132 0.000 1.291 192 W CA 0.731 58.028 57.345 -0.080 0.000 1.396 192 W CB 0.203 29.692 29.460 0.048 0.000 1.114 192 W HN 0.295 nan 8.180 nan 0.000 0.637 193 E N -0.217 120.013 120.200 0.050 0.000 2.077 193 E HA -0.304 4.064 4.350 0.031 0.000 0.193 193 E C 2.019 178.593 176.600 -0.042 0.000 0.989 193 E CA 1.318 57.704 56.400 -0.023 0.000 0.800 193 E CB -0.194 29.473 29.700 -0.055 0.000 0.746 193 E HN 0.359 nan 8.360 nan 0.000 0.452 194 Q N 0.710 120.455 119.800 -0.091 0.000 2.016 194 Q HA -0.177 4.182 4.340 0.031 0.000 0.200 194 Q C 2.253 178.130 176.000 -0.204 0.000 0.978 194 Q CA 1.234 56.956 55.803 -0.135 0.000 0.833 194 Q CB -0.059 28.586 28.738 -0.155 0.000 0.895 194 Q HN 0.276 nan 8.270 nan 0.000 0.427 195 I N 1.538 121.891 120.570 -0.363 0.000 2.208 195 I HA -0.293 3.895 4.170 0.031 0.000 0.245 195 I C 2.470 178.376 176.117 -0.352 0.000 1.097 195 I CA 1.583 62.540 61.300 -0.572 0.000 1.363 195 I CB -0.541 36.672 38.000 -1.312 0.000 1.051 195 I HN 0.418 nan 8.210 nan 0.000 0.413 196 D N 1.385 121.732 120.400 -0.089 0.000 2.097 196 D HA -0.198 4.461 4.640 0.031 0.000 0.195 196 D C 2.204 178.517 176.300 0.022 0.000 0.989 196 D CA 1.686 55.760 54.000 0.123 0.000 0.827 196 D CB 0.193 41.169 40.800 0.294 0.000 0.966 196 D HN 0.321 nan 8.370 nan 0.000 0.456 197 A N 1.121 123.932 122.820 -0.015 0.000 1.908 197 A HA -0.189 4.149 4.320 0.031 0.000 0.218 197 A C 2.155 179.717 177.584 -0.037 0.000 1.181 197 A CA 1.506 53.529 52.037 -0.023 0.000 0.627 197 A CB -0.443 18.535 19.000 -0.037 0.000 0.818 197 A HN 0.212 nan 8.150 nan 0.000 0.445 198 E N -0.532 119.624 120.200 -0.074 0.000 2.107 198 E HA -0.099 4.269 4.350 0.031 0.000 0.191 198 E C 1.947 178.516 176.600 -0.052 0.000 0.982 198 E CA 0.665 57.022 56.400 -0.073 0.000 0.809 198 E CB -0.429 29.204 29.700 -0.111 0.000 0.756 198 E HN 0.441 nan 8.360 nan 0.000 0.459 199 L N 1.049 122.235 121.223 -0.062 0.000 2.046 199 L HA -0.120 4.238 4.340 0.031 0.000 0.208 199 L C 2.506 179.389 176.870 0.023 0.000 1.077 199 L CA 1.401 56.231 54.840 -0.016 0.000 0.747 199 L CB -1.175 40.872 42.059 -0.020 0.000 0.896 199 L HN 0.038 nan 8.230 nan 0.000 0.432 200 S N -0.603 115.111 115.700 0.023 0.000 2.365 200 S HA -0.249 4.239 4.470 0.031 0.000 0.225 200 S C 1.996 176.610 174.600 0.023 0.000 1.039 200 S CA 1.548 59.768 58.200 0.033 0.000 1.033 200 S CB -0.084 63.134 63.200 0.029 0.000 0.887 200 S HN 0.461 nan 8.310 nan 0.000 0.447 201 K N 0.137 120.542 120.400 0.009 0.000 2.211 201 K HA 0.058 4.396 4.320 0.031 0.000 0.203 201 K C 1.920 178.526 176.600 0.011 0.000 1.050 201 K CA 1.221 57.511 56.287 0.006 0.000 0.945 201 K CB -0.169 32.329 32.500 -0.004 0.000 0.732 201 K HN 0.458 nan 8.250 nan 0.000 0.451 202 I N 1.668 122.247 120.570 0.015 0.000 2.296 202 I HA -0.204 3.984 4.170 0.031 0.000 0.242 202 I C 1.746 177.883 176.117 0.033 0.000 1.087 202 I CA 1.111 62.424 61.300 0.022 0.000 1.393 202 I CB -0.157 37.858 38.000 0.024 0.000 1.093 202 I HN 0.284 nan 8.210 nan 0.000 0.421 203 N N 0.221 118.948 118.700 0.045 0.000 2.236 203 N HA 0.109 4.867 4.740 0.031 0.000 0.196 203 N C 1.448 176.986 175.510 0.046 0.000 1.114 203 N CA 0.687 53.769 53.050 0.052 0.000 0.859 203 N CB 0.988 39.520 38.487 0.076 0.000 0.982 203 N HN 0.352 nan 8.380 nan 0.000 0.493 204 G N 1.465 110.288 108.800 0.039 0.000 2.257 204 G HA2 -0.370 3.608 3.960 0.031 0.000 0.267 204 G HA3 -0.370 3.608 3.960 0.031 0.000 0.267 204 G C 0.009 174.932 174.900 0.039 0.000 0.984 204 G CA 0.386 45.507 45.100 0.034 0.000 0.626 204 G HN 0.429 nan 8.290 nan 0.000 0.540 205 K N 2.125 122.556 120.400 0.051 0.000 2.485 205 K HA 0.264 4.602 4.320 0.031 0.000 0.277 205 K C -1.681 174.949 176.600 0.051 0.000 0.990 205 K CA -0.533 55.788 56.287 0.057 0.000 0.994 205 K CB 0.455 33.002 32.500 0.079 0.000 0.906 205 K HN 0.251 nan 8.250 nan 0.000 0.488 206 P HA -0.051 nan 4.420 nan 0.000 0.270 206 P C -0.011 177.318 177.300 0.048 0.000 1.227 206 P CA -0.178 62.946 63.100 0.040 0.000 0.788 206 P CB 0.426 32.147 31.700 0.035 0.000 0.926 207 I N 0.647 121.240 120.570 0.037 0.000 2.775 207 I HA -0.021 4.167 4.170 0.031 0.000 0.290 207 I C 2.008 178.156 176.117 0.051 0.000 1.203 207 I CA 1.761 63.084 61.300 0.038 0.000 1.433 207 I CB -1.040 36.971 38.000 0.018 0.000 1.354 207 I HN 0.891 nan 8.210 nan 0.000 0.579 208 G N 5.112 113.955 108.800 0.072 0.000 2.320 208 G HA2 -0.357 3.621 3.960 0.031 0.000 0.242 208 G HA3 -0.357 3.621 3.960 0.031 0.000 0.242 208 G C 1.107 176.094 174.900 0.145 0.000 1.033 208 G CA 0.595 45.753 45.100 0.097 0.000 0.620 208 G HN 0.588 nan 8.290 nan 0.000 0.517 209 E N 1.475 121.743 120.200 0.114 0.000 2.110 209 E HA -0.037 4.331 4.350 0.031 0.000 0.193 209 E C 2.113 178.799 176.600 0.144 0.000 0.988 209 E CA 1.873 58.339 56.400 0.111 0.000 0.804 209 E CB -0.464 29.289 29.700 0.087 0.000 0.745 209 E HN 0.552 nan 8.360 nan 0.000 0.458 210 N N -0.520 118.287 118.700 0.178 0.000 2.188 210 N HA -0.131 4.627 4.740 0.031 0.000 0.184 210 N C 1.561 177.191 175.510 0.201 0.000 1.018 210 N CA 1.043 54.231 53.050 0.231 0.000 0.858 210 N CB -0.344 38.267 38.487 0.207 0.000 0.989 210 N HN 0.241 nan 8.380 nan 0.000 0.426 211 F N 2.453 122.393 119.950 -0.016 0.000 2.113 211 F HA -0.081 4.465 4.527 0.032 0.000 0.297 211 F C 2.161 177.819 175.800 -0.237 0.000 1.103 211 F CA 1.372 59.178 58.000 -0.324 0.000 1.248 211 F CB -0.045 38.831 39.000 -0.208 0.000 0.999 211 F HN -0.133 nan 8.300 nan 0.000 0.475 212 K N -0.168 120.206 120.400 -0.044 0.000 2.026 212 K HA -0.231 4.107 4.320 0.031 0.000 0.208 212 K C 2.027 178.568 176.600 -0.098 0.000 1.048 212 K CA 1.658 57.880 56.287 -0.108 0.000 0.929 212 K CB -0.401 32.110 32.500 0.019 0.000 0.713 212 K HN 0.160 nan 8.250 nan 0.000 0.439 213 E N 0.658 120.874 120.200 0.027 0.000 2.049 213 E HA -0.218 4.150 4.350 0.031 0.000 0.198 213 E C 1.766 178.411 176.600 0.074 0.000 1.007 213 E CA 1.674 58.124 56.400 0.083 0.000 0.809 213 E CB -0.322 29.494 29.700 0.192 0.000 0.749 213 E HN 0.294 nan 8.360 nan 0.000 0.450 214 Y N 0.146 120.369 120.300 -0.128 0.000 2.352 214 Y HA -0.053 4.515 4.550 0.030 0.000 0.292 214 Y C 2.609 178.356 175.900 -0.255 0.000 1.136 214 Y CA 1.375 59.400 58.100 -0.126 0.000 1.227 214 Y CB -0.245 38.150 38.460 -0.107 0.000 0.991 214 Y HN 0.031 nan 8.280 nan 0.000 0.545 215 S N -0.920 114.611 115.700 -0.281 0.000 2.446 215 S HA -0.146 4.342 4.470 0.031 0.000 0.225 215 S C 2.250 176.740 174.600 -0.184 0.000 1.016 215 S CA 0.830 58.820 58.200 -0.350 0.000 0.943 215 S CB -0.494 62.348 63.200 -0.597 0.000 0.786 215 S HN 0.640 nan 8.310 nan 0.000 0.508 216 S N 2.868 118.491 115.700 -0.129 0.000 2.400 216 S HA -0.221 4.267 4.470 0.031 0.000 0.234 216 S C 1.858 176.426 174.600 -0.053 0.000 1.049 216 S CA 1.794 59.950 58.200 -0.075 0.000 1.039 216 S CB -0.922 62.249 63.200 -0.047 0.000 0.856 216 S HN 0.629 nan 8.310 nan 0.000 0.465 217 S N 1.429 117.100 115.700 -0.048 0.000 2.522 217 S HA 0.254 4.742 4.470 0.031 0.000 0.227 217 S C 0.768 175.366 174.600 -0.004 0.000 0.986 217 S CA -0.176 58.013 58.200 -0.019 0.000 0.929 217 S CB -0.942 62.252 63.200 -0.010 0.000 0.769 217 S HN 0.606 nan 8.310 nan 0.000 0.529 218 I N 2.554 123.105 120.570 -0.030 0.000 2.752 218 I HA 0.019 4.207 4.170 0.031 0.000 0.286 218 I C 1.801 177.922 176.117 0.007 0.000 1.180 218 I CA -0.100 61.188 61.300 -0.019 0.000 1.404 218 I CB 0.203 38.168 38.000 -0.057 0.000 1.389 218 I HN 0.246 nan 8.210 nan 0.000 0.549 219 A N 7.771 130.618 122.820 0.046 0.000 1.884 219 A HA -0.178 4.161 4.320 0.031 0.000 0.219 219 A C 1.902 179.505 177.584 0.031 0.000 1.197 219 A CA 1.549 53.621 52.037 0.060 0.000 0.637 219 A CB -0.593 18.480 19.000 0.122 0.000 0.827 219 A HN 0.801 nan 8.150 nan 0.000 0.450 220 L N -0.654 120.583 121.223 0.024 0.000 2.700 220 L HA 0.065 4.423 4.340 0.031 0.000 0.240 220 L C 1.717 178.587 176.870 -0.001 0.000 1.162 220 L CA 0.455 55.303 54.840 0.012 0.000 0.874 220 L CB -0.828 41.237 42.059 0.011 0.000 1.001 220 L HN 0.684 nan 8.230 nan 0.000 0.447 221 G N 1.074 109.869 108.800 -0.008 0.000 2.155 221 G HA2 -0.301 3.677 3.960 0.031 0.000 0.257 221 G HA3 -0.301 3.677 3.960 0.031 0.000 0.257 221 G C 0.267 175.150 174.900 -0.030 0.000 0.983 221 G CA 0.606 45.695 45.100 -0.018 0.000 0.676 221 G HN 0.464 nan 8.290 nan 0.000 0.528 222 R N -0.724 119.753 120.500 -0.039 0.000 2.634 222 R HA 0.520 4.879 4.340 0.031 0.000 0.263 222 R C -3.131 173.127 176.300 -0.069 0.000 1.060 222 R CA -1.306 54.766 56.100 -0.048 0.000 0.898 222 R CB 0.414 30.703 30.300 -0.019 0.000 1.253 222 R HN 0.072 nan 8.270 nan 0.000 0.461 223 P HA 0.049 nan 4.420 nan 0.000 0.271 223 P C -0.354 176.932 177.300 -0.023 0.000 1.244 223 P CA -0.210 62.813 63.100 -0.128 0.000 0.793 223 P CB 0.634 32.238 31.700 -0.161 0.000 0.984 224 S N -0.537 115.160 115.700 -0.004 0.000 2.654 224 S HA 0.525 5.014 4.470 0.031 0.000 0.283 224 S C -0.205 174.432 174.600 0.061 0.000 1.180 224 S CA -0.686 57.531 58.200 0.029 0.000 1.021 224 S CB 0.300 63.518 63.200 0.031 0.000 1.018 224 S HN 0.362 nan 8.310 nan 0.000 0.532 225 V N 1.991 121.932 119.914 0.045 0.000 2.960 225 V HA 0.611 4.750 4.120 0.031 0.000 0.315 225 V C -2.250 173.864 176.094 0.035 0.000 1.087 225 V CA -2.211 60.115 62.300 0.044 0.000 0.982 225 V CB 0.812 32.653 31.823 0.030 0.000 1.039 225 V HN 0.605 nan 8.190 nan 0.000 0.437 226 P HA -0.233 nan 4.420 nan 0.000 0.218 226 P C 1.537 178.835 177.300 -0.003 0.000 1.154 226 P CA 2.176 65.287 63.100 0.018 0.000 0.872 226 P CB 0.242 31.951 31.700 0.016 0.000 0.790 227 E N -0.580 119.621 120.200 0.001 0.000 2.153 227 E HA -0.227 4.142 4.350 0.031 0.000 0.194 227 E C 1.382 177.977 176.600 -0.007 0.000 0.988 227 E CA 1.209 57.606 56.400 -0.005 0.000 0.811 227 E CB -0.399 29.303 29.700 0.002 0.000 0.746 227 E HN 0.195 nan 8.360 nan 0.000 0.466 228 D N -0.009 120.392 120.400 0.001 0.000 2.144 228 D HA -0.140 4.519 4.640 0.031 0.000 0.199 228 D C 2.017 178.313 176.300 -0.007 0.000 0.984 228 D CA 1.148 55.150 54.000 0.003 0.000 0.834 228 D CB 0.005 40.813 40.800 0.013 0.000 0.955 228 D HN 0.166 nan 8.370 nan 0.000 0.465 229 V N 1.395 121.298 119.914 -0.019 0.000 2.407 229 V HA -0.109 4.030 4.120 0.031 0.000 0.245 229 V C 2.559 178.568 176.094 -0.141 0.000 1.041 229 V CA 1.394 63.656 62.300 -0.064 0.000 1.040 229 V CB -0.735 31.050 31.823 -0.063 0.000 0.671 229 V HN 0.138 nan 8.190 nan 0.000 0.455 230 A N 0.913 123.665 122.820 -0.113 0.000 2.024 230 A HA -0.116 4.223 4.320 0.031 0.000 0.220 230 A C 2.381 179.926 177.584 -0.065 0.000 1.164 230 A CA 1.908 53.877 52.037 -0.114 0.000 0.643 230 A CB -1.129 17.831 19.000 -0.065 0.000 0.806 230 A HN 0.531 nan 8.150 nan 0.000 0.451 231 G N -0.127 108.655 108.800 -0.031 0.000 2.418 231 G HA2 -0.161 3.817 3.960 0.031 0.000 0.217 231 G HA3 -0.161 3.817 3.960 0.031 0.000 0.217 231 G C 1.472 176.392 174.900 0.033 0.000 1.158 231 G CA 1.251 46.354 45.100 0.005 0.000 0.771 231 G HN 0.554 nan 8.290 nan 0.000 0.545 232 L N 0.791 122.027 121.223 0.020 0.000 2.072 232 L HA 0.094 4.453 4.340 0.031 0.000 0.205 232 L C 2.831 179.753 176.870 0.086 0.000 1.079 232 L CA 1.279 56.171 54.840 0.087 0.000 0.752 232 L CB -0.434 41.674 42.059 0.081 0.000 0.906 232 L HN 0.062 nan 8.230 nan 0.000 0.436 233 V N -0.865 119.007 119.914 -0.069 0.000 2.407 233 V HA -0.260 3.879 4.120 0.031 0.000 0.248 233 V C 2.786 178.849 176.094 -0.052 0.000 1.055 233 V CA 1.713 63.938 62.300 -0.125 0.000 1.049 233 V CB -0.851 30.785 31.823 -0.312 0.000 0.662 233 V HN 0.649 nan 8.190 nan 0.000 0.455 234 S N -0.228 115.470 115.700 -0.002 0.000 2.370 234 S HA -0.243 4.245 4.470 0.031 0.000 0.226 234 S C 1.935 176.601 174.600 0.111 0.000 1.033 234 S CA 2.045 60.275 58.200 0.050 0.000 1.011 234 S CB -0.445 62.799 63.200 0.073 0.000 0.852 234 S HN 0.604 nan 8.310 nan 0.000 0.457 235 F N 2.258 122.213 119.950 0.007 0.000 2.102 235 F HA 0.042 4.585 4.527 0.026 0.000 0.298 235 F C 1.791 177.607 175.800 0.027 0.000 1.105 235 F CA 1.459 59.473 58.000 0.024 0.000 1.239 235 F CB -0.661 38.351 39.000 0.020 0.000 0.991 235 F HN 0.198 nan 8.300 nan 0.000 0.474 236 L N -0.045 121.058 121.223 -0.199 0.000 2.265 236 L HA -0.155 4.204 4.340 0.031 0.000 0.215 236 L C 2.471 179.208 176.870 -0.221 0.000 1.117 236 L CA 1.091 55.758 54.840 -0.288 0.000 0.782 236 L CB -1.027 40.995 42.059 -0.063 0.000 0.914 236 L HN 0.321 nan 8.230 nan 0.000 0.441 237 A N -0.908 121.824 122.820 -0.146 0.000 2.220 237 A HA 0.083 4.421 4.320 0.031 0.000 0.211 237 A C 1.341 178.959 177.584 0.057 0.000 1.176 237 A CA 0.398 52.366 52.037 -0.115 0.000 0.834 237 A CB -0.056 18.777 19.000 -0.278 0.000 0.868 237 A HN 0.400 nan 8.150 nan 0.000 0.488 238 S N -0.819 114.885 115.700 0.006 0.000 2.669 238 S HA 0.297 4.785 4.470 0.031 0.000 0.270 238 S C 0.537 175.117 174.600 -0.032 0.000 1.225 238 S CA -0.346 57.886 58.200 0.053 0.000 0.991 238 S CB 0.750 63.997 63.200 0.078 0.000 0.987 238 S HN 0.221 nan 8.310 nan 0.000 0.552 239 E N 1.028 121.230 120.200 0.004 0.000 2.338 239 E HA -0.086 4.282 4.350 0.031 0.000 0.197 239 E C 1.444 178.046 176.600 0.003 0.000 1.007 239 E CA 0.687 57.083 56.400 -0.007 0.000 0.849 239 E CB -0.701 29.000 29.700 0.002 0.000 0.774 239 E HN 0.735 nan 8.360 nan 0.000 0.506 240 N N 0.628 119.351 118.700 0.038 0.000 2.364 240 N HA -0.108 4.651 4.740 0.031 0.000 0.183 240 N C 1.363 176.944 175.510 0.119 0.000 1.022 240 N CA 1.069 54.213 53.050 0.156 0.000 0.883 240 N CB 0.068 38.763 38.487 0.347 0.000 0.965 240 N HN 0.049 nan 8.380 nan 0.000 0.438 241 S N -0.510 115.014 115.700 -0.293 0.000 2.597 241 S HA 0.189 4.678 4.470 0.031 0.000 0.224 241 S C 0.996 175.505 174.600 -0.151 0.000 0.955 241 S CA -0.355 57.550 58.200 -0.492 0.000 0.933 241 S CB 0.120 62.635 63.200 -1.141 0.000 0.788 241 S HN 0.139 nan 8.310 nan 0.000 0.488 242 N N 1.483 120.161 118.700 -0.038 0.000 2.258 242 N HA -0.106 4.652 4.740 0.031 0.000 0.187 242 N C 0.504 176.079 175.510 0.109 0.000 1.012 242 N CA 1.157 54.219 53.050 0.021 0.000 0.870 242 N CB -0.490 38.022 38.487 0.041 0.000 0.977 242 N HN 0.654 nan 8.380 nan 0.000 0.434 243 Y N 0.220 120.516 120.300 -0.006 0.000 2.658 243 Y HA 0.350 4.920 4.550 0.033 0.000 0.276 243 Y C -0.443 175.471 175.900 0.024 0.000 1.167 243 Y CA -0.417 57.689 58.100 0.011 0.000 1.230 243 Y CB 0.391 38.867 38.460 0.025 0.000 1.144 243 Y HN -0.318 nan 8.280 nan 0.000 0.529 244 V N 0.513 120.436 119.914 0.015 0.000 2.417 244 V HA 0.563 4.702 4.120 0.031 0.000 0.291 244 V C -0.123 175.934 176.094 -0.062 0.000 1.024 244 V CA -0.444 61.852 62.300 -0.008 0.000 0.861 244 V CB 1.628 33.498 31.823 0.078 0.000 0.985 244 V HN 0.178 nan 8.190 nan 0.000 0.436 245 T N 2.537 117.045 114.554 -0.078 0.000 2.942 245 T HA 0.576 4.945 4.350 0.031 0.000 0.327 245 T C 0.500 175.166 174.700 -0.056 0.000 1.360 245 T CA 0.722 62.780 62.100 -0.069 0.000 1.055 245 T CB 1.379 70.194 68.868 -0.089 0.000 1.261 245 T HN 1.675 nan 8.240 nan 0.000 0.485 246 G N 2.627 111.401 108.800 -0.044 0.000 2.148 246 G HA2 -0.177 3.801 3.960 0.031 0.000 0.254 246 G HA3 -0.177 3.801 3.960 0.031 0.000 0.254 246 G C -0.072 174.808 174.900 -0.035 0.000 0.981 246 G CA 0.331 45.405 45.100 -0.042 0.000 0.670 246 G HN 0.746 nan 8.290 nan 0.000 0.528 247 Q N -0.512 119.276 119.800 -0.021 0.000 2.214 247 Q HA 0.655 5.014 4.340 0.031 0.000 0.251 247 Q C -0.082 175.912 176.000 -0.010 0.000 0.936 247 Q CA -0.662 55.136 55.803 -0.007 0.000 0.894 247 Q CB 2.351 31.104 28.738 0.024 0.000 1.252 247 Q HN 0.311 nan 8.270 nan 0.000 0.448 248 V N 3.122 123.025 119.914 -0.018 0.000 2.325 248 V HA 0.351 4.489 4.120 0.031 0.000 0.280 248 V C -0.344 175.750 176.094 0.001 0.000 1.016 248 V CA -0.370 61.911 62.300 -0.031 0.000 0.818 248 V CB 0.868 32.642 31.823 -0.083 0.000 1.019 248 V HN 0.696 nan 8.190 nan 0.000 0.434 249 M N 5.311 124.938 119.600 0.045 0.000 2.209 249 M HA 0.502 5.000 4.480 0.031 0.000 0.355 249 M C -0.543 175.794 176.300 0.062 0.000 1.171 249 M CA -0.164 55.175 55.300 0.064 0.000 1.069 249 M CB 1.410 34.078 32.600 0.113 0.000 1.622 249 M HN 0.401 nan 8.290 nan 0.000 0.459 250 L N 4.052 125.294 121.223 0.031 0.000 2.319 250 L HA 0.345 4.704 4.340 0.031 0.000 0.280 250 L C -0.358 176.529 176.870 0.029 0.000 1.099 250 L CA -0.574 54.277 54.840 0.018 0.000 0.828 250 L CB 0.641 42.680 42.059 -0.033 0.000 1.150 250 L HN 0.477 nan 8.230 nan 0.000 0.442 251 V N 0.439 120.382 119.914 0.047 0.000 2.361 251 V HA 0.191 4.329 4.120 0.031 0.000 0.252 251 V C -0.278 175.835 176.094 0.032 0.000 0.986 251 V CA -0.515 61.811 62.300 0.042 0.000 1.033 251 V CB 0.362 32.222 31.823 0.062 0.000 1.282 251 V HN 0.834 nan 8.190 nan 0.000 0.514 252 D N 0.846 121.246 120.400 0.001 0.000 2.479 252 D HA 0.226 4.885 4.640 0.031 0.000 0.218 252 D C 1.523 177.811 176.300 -0.020 0.000 1.177 252 D CA 0.304 54.299 54.000 -0.008 0.000 0.830 252 D CB 0.719 41.501 40.800 -0.030 0.000 1.014 252 D HN 0.666 nan 8.370 nan 0.000 0.503 253 G N 0.166 108.961 108.800 -0.008 0.000 2.175 253 G HA2 -0.051 3.928 3.960 0.031 0.000 0.265 253 G HA3 -0.051 3.928 3.960 0.031 0.000 0.265 253 G C 0.929 175.839 174.900 0.016 0.000 0.979 253 G CA 0.317 45.419 45.100 0.002 0.000 0.663 253 G HN 1.453 nan 8.290 nan 0.000 0.533 254 G N -1.822 106.969 108.800 -0.015 0.000 3.026 254 G HA2 0.110 4.089 3.960 0.031 0.000 0.252 254 G HA3 0.110 4.089 3.960 0.031 0.000 0.252 254 G C 0.436 175.306 174.900 -0.050 0.000 1.070 254 G CA 0.710 45.819 45.100 0.016 0.000 1.183 254 G HN 0.850 nan 8.290 nan 0.000 0.571 255 M N -0.657 118.786 119.600 -0.261 0.000 2.724 255 M HA 0.413 4.911 4.480 0.031 0.000 0.231 255 M C 0.921 177.046 176.300 -0.292 0.000 1.568 255 M CA 0.809 56.020 55.300 -0.147 0.000 1.153 255 M CB 0.578 33.158 32.600 -0.033 0.000 1.345 255 M HN 0.255 nan 8.290 nan 0.000 0.555 256 L N -0.925 120.000 121.223 -0.496 0.000 2.341 256 L HA 0.365 4.724 4.340 0.031 0.000 0.267 256 L C -0.619 175.747 176.870 -0.839 0.000 1.009 256 L CA -0.636 53.945 54.840 -0.431 0.000 0.819 256 L CB 1.820 43.808 42.059 -0.117 0.000 1.323 256 L HN 0.183 nan 8.230 nan 0.000 0.425 257 Y N -0.875 119.444 120.300 0.032 0.000 2.448 257 Y HA 0.193 4.754 4.550 0.019 0.000 0.257 257 Y C 0.819 176.730 175.900 0.018 0.000 1.089 257 Y CA -0.604 57.509 58.100 0.022 0.000 1.245 257 Y CB 0.407 38.877 38.460 0.016 0.000 1.282 257 Y HN 0.728 nan 8.280 nan 0.000 0.529 258 N N 0.000 118.758 118.700 0.097 0.000 1.763 258 N HA 0.000 4.758 4.740 0.031 0.000 0.220 258 N CA 0.000 53.088 53.050 0.064 0.000 0.885 258 N CB 0.000 38.501 38.487 0.024 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667